# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Matthias Wagner' _publ_contact_author_email MATTHIAS.WAGNER@CHEMIE.UNI-FRANKFURT.DE _publ_section_title ; Electronic Communication in Oligonuclear Ferrocene Complexes with Anionic Four-Coordinate Boron Bridges ; loop_ _publ_author_name 'Matthias Wagner' 'Michael Bolte' 'Jens-Michael Breunig' 'Rolfe H. Herber' 'Linda Kaufmann' ; H.-W.Lerner ; 'Israel Nowik' 'Markus Pichlmaier' F.Schodel 'Hannes Vitze' 'Rainer Winter' # Attachment 'Compd7.cif' data_wa558 _database_code_depnum_ccdc_archive 'CCDC 699646' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C25 H34 B Li N2 O' _chemical_formula_weight 396.29 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.551(4) _cell_length_b 13.504(5) _cell_length_c 16.349(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.36(2) _cell_angle_gamma 90.00 _cell_volume 2523.1(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 1544 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 22.9 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.043 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 856 _exptl_absorpt_coefficient_mu 0.062 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9902 _exptl_absorpt_correction_T_max 0.9975 _exptl_absorpt_process_details . _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 14212 _diffrn_reflns_av_R_equivalents 0.2274 _diffrn_reflns_av_sigmaI/netI 0.4280 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.57 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4444 _reflns_number_gt 937 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0641P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4444 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.4022 _refine_ls_R_factor_gt 0.1613 _refine_ls_wR_factor_ref 0.3728 _refine_ls_wR_factor_gt 0.2526 _refine_ls_goodness_of_fit_ref 0.989 _refine_ls_restrained_S_all 0.989 _refine_ls_shift/su_max 0.001 _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 B1 B 0.4313(10) 0.5673(10) 0.7233(9) 0.042(3) Uani 1 1 d . . . O1 O 0.4181(6) 0.6706(6) 0.6812(5) 0.047(2) Uani 1 1 d . . . C1 C 0.4436(11) 0.7586(10) 0.7350(9) 0.067(4) Uani 1 1 d . . . H1A H 0.4062 0.7509 0.7848 0.100 Uiso 1 1 calc R . . H1B H 0.4129 0.8181 0.7050 0.100 Uiso 1 1 calc R . . H1C H 0.5283 0.7652 0.7509 0.100 Uiso 1 1 calc R . . Li1 Li 0.3213(16) 0.6792(16) 0.5821(13) 0.055(6) Uani 1 1 d . . . N1 N 0.3461(8) 0.7578(8) 0.4746(7) 0.060(3) Uani 1 1 d . . . N2 N 0.1401(8) 0.6938(8) 0.5513(7) 0.054(3) Uani 1 1 d . . . C2 C 0.2278(12) 0.8056(12) 0.4559(10) 0.083(5) Uani 1 1 d . . . H2A H 0.2168 0.8312 0.3985 0.100 Uiso 1 1 calc R . . H2B H 0.2236 0.8624 0.4936 0.100 Uiso 1 1 calc R . . C3 C 0.1288(12) 0.7320(11) 0.4658(9) 0.075(4) Uani 1 1 d . . . H3A H 0.0522 0.7654 0.4517 0.090 Uiso 1 1 calc R . . H3B H 0.1314 0.6760 0.4270 0.090 Uiso 1 1 calc R . . C4 C 0.4350(10) 0.8366(12) 0.4963(10) 0.083(5) Uani 1 1 d . . . H4A H 0.4162 0.8741 0.5440 0.124 Uiso 1 1 calc R . . H4B H 0.4350 0.8814 0.4491 0.124 Uiso 1 1 calc R . . H4C H 0.5126 0.8064 0.5100 0.124 Uiso 1 1 calc R . . C5 C 0.3766(12) 0.7028(11) 0.4039(7) 0.074(5) Uani 1 1 d . . . H5A H 0.3184 0.6508 0.3883 0.112 Uiso 1 1 calc R . . H5B H 0.4540 0.6726 0.4186 0.112 Uiso 1 1 calc R . . H5C H 0.3781 0.7480 0.3572 0.112 Uiso 1 1 calc R . . C6 C 0.0933(11) 0.7643(11) 0.6055(9) 0.079(5) Uani 1 1 d . . . H6A H 0.1038 0.7383 0.6621 0.119 Uiso 1 1 calc R . . H6B H 0.0098 0.7746 0.5864 0.119 Uiso 1 1 calc R . . H6C H 0.1349 0.8275 0.6046 0.119 Uiso 1 1 calc R . . C7 C 0.0695(10) 0.5980(11) 0.5512(10) 0.088(6) Uani 1 1 d . . . H7A H 0.0995 0.5492 0.5152 0.132 Uiso 1 1 calc R . . H7B H -0.0130 0.6117 0.5308 0.132 Uiso 1 1 calc R . . H7C H 0.0766 0.5718 0.6076 0.132 Uiso 1 1 calc R . . C11 C 0.5754(9) 0.5409(9) 0.7442(7) 0.046(3) Uani 1 1 d . . . C12 C 0.6651(10) 0.5982(11) 0.7158(8) 0.062(4) Uani 1 1 d . . . H12 H 0.6441 0.6566 0.6848 0.074 Uiso 1 1 calc R . . C13 C 0.7831(10) 0.5710(14) 0.7321(9) 0.071(5) Uani 1 1 d . . . H13 H 0.8405 0.6118 0.7127 0.085 Uiso 1 1 calc R . . C14 C 0.8181(13) 0.4841(14) 0.7767(11) 0.090(6) Uani 1 1 d . . . H14 H 0.8986 0.4671 0.7893 0.108 Uiso 1 1 calc R . . C15 C 0.7313(13) 0.4232(13) 0.8022(10) 0.086(5) Uani 1 1 d . . . H15 H 0.7527 0.3617 0.8284 0.103 Uiso 1 1 calc R . . C16 C 0.6124(9) 0.4526(10) 0.7891(8) 0.058(4) Uani 1 1 d . . . H16 H 0.5559 0.4128 0.8105 0.070 Uiso 1 1 calc R . . C21 C 0.3669(9) 0.5637(9) 0.8031(8) 0.049(3) Uani 1 1 d . . . C22 C 0.4158(10) 0.5658(9) 0.8870(8) 0.051(3) Uani 1 1 d . . . H22 H 0.4987 0.5683 0.8995 0.061 Uiso 1 1 calc R . . C23 C 0.3523(11) 0.5645(9) 0.9533(8) 0.051(3) Uani 1 1 d . . . H23 H 0.3933 0.5617 1.0080 0.062 Uiso 1 1 calc R . . C24 C 0.2301(11) 0.5671(10) 0.9415(9) 0.062(4) Uani 1 1 d . . . H24 H 0.1859 0.5674 0.9861 0.074 Uiso 1 1 calc R . . C25 C 0.1767(11) 0.5692(11) 0.8568(9) 0.064(4) Uani 1 1 d . . . H25 H 0.0938 0.5733 0.8452 0.076 Uiso 1 1 calc R . . C26 C 0.2375(10) 0.5656(10) 0.7928(8) 0.058(4) Uani 1 1 d . . . H26 H 0.1955 0.5643 0.7384 0.070 Uiso 1 1 calc R . . C31 C 0.3733(8) 0.4890(9) 0.6502(7) 0.041(3) Uani 1 1 d . . . C32 C 0.3887(9) 0.5022(10) 0.5647(9) 0.056(4) Uani 1 1 d . . . H32 H 0.4367 0.5550 0.5511 0.067 Uiso 1 1 calc R . . C33 C 0.3363(11) 0.4407(11) 0.5012(8) 0.059(4) Uani 1 1 d . . . H33 H 0.3415 0.4574 0.4454 0.071 Uiso 1 1 calc R . . C34 C 0.2758(10) 0.3541(11) 0.5185(10) 0.070(4) Uani 1 1 d . . . H34 H 0.2434 0.3091 0.4766 0.084 Uiso 1 1 calc R . . C35 C 0.2671(11) 0.3395(11) 0.6018(9) 0.064(4) Uani 1 1 d . . . H35 H 0.2278 0.2816 0.6159 0.077 Uiso 1 1 calc R . . C36 C 0.3098(10) 0.4009(9) 0.6642(8) 0.054(3) Uani 1 1 d . . . H36 H 0.2975 0.3852 0.7190 0.065 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 B1 0.036(7) 0.041(9) 0.046(9) -0.009(8) -0.009(6) -0.012(6) O1 0.053(5) 0.046(5) 0.041(5) -0.002(4) -0.002(4) -0.017(4) C1 0.058(8) 0.063(10) 0.075(10) -0.004(9) -0.007(7) -0.006(7) Li1 0.060(12) 0.040(13) 0.052(13) -0.006(11) -0.032(10) -0.011(10) N1 0.042(5) 0.075(8) 0.063(7) 0.025(7) 0.013(5) 0.019(6) N2 0.058(6) 0.040(7) 0.058(8) -0.012(6) -0.005(5) 0.004(5) C2 0.092(11) 0.075(12) 0.078(12) 0.001(10) -0.001(9) 0.035(9) C3 0.072(9) 0.072(11) 0.070(11) 0.009(9) -0.026(8) -0.005(8) C4 0.050(8) 0.080(11) 0.118(15) 0.005(11) 0.011(8) -0.016(8) C5 0.097(10) 0.100(13) 0.036(8) 0.002(8) 0.043(8) 0.037(9) C6 0.069(9) 0.085(12) 0.080(12) -0.023(10) -0.001(8) 0.008(8) C7 0.048(8) 0.070(11) 0.133(16) -0.010(11) -0.030(9) -0.021(7) C11 0.051(7) 0.045(8) 0.039(7) -0.015(6) -0.004(6) 0.002(6) C12 0.048(8) 0.079(11) 0.060(9) 0.001(8) 0.011(6) -0.005(7) C13 0.042(7) 0.104(13) 0.068(10) -0.031(10) 0.015(7) -0.005(8) C14 0.058(10) 0.101(15) 0.101(14) -0.040(12) -0.020(9) 0.020(10) C15 0.085(11) 0.073(12) 0.099(14) -0.027(11) 0.015(9) 0.015(9) C16 0.034(7) 0.064(10) 0.075(10) -0.003(8) 0.006(6) 0.018(6) C21 0.039(6) 0.046(8) 0.061(9) -0.014(7) 0.002(6) 0.000(6) C22 0.066(8) 0.033(7) 0.048(8) 0.010(7) -0.009(7) -0.002(6) C23 0.082(9) 0.032(7) 0.042(8) 0.006(7) 0.018(7) 0.004(6) C24 0.067(9) 0.052(9) 0.072(10) 0.004(8) 0.028(7) -0.003(7) C25 0.064(8) 0.072(11) 0.056(10) 0.011(8) 0.009(7) 0.001(7) C26 0.066(8) 0.069(10) 0.039(8) -0.013(8) 0.003(6) 0.015(7) C31 0.029(6) 0.058(9) 0.039(7) 0.009(7) 0.010(5) 0.023(6) C32 0.040(7) 0.044(8) 0.081(11) 0.015(8) -0.002(7) 0.019(6) C33 0.069(8) 0.075(11) 0.030(7) -0.016(8) -0.005(6) 0.025(8) C34 0.057(8) 0.051(10) 0.096(13) -0.024(9) -0.009(8) -0.005(7) C35 0.079(9) 0.057(10) 0.054(9) -0.014(9) 0.005(8) -0.011(7) C36 0.065(8) 0.051(9) 0.047(8) -0.007(7) 0.006(6) -0.007(7) _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 B1 O1 1.553(16) . ? B1 C21 1.594(18) . ? B1 C31 1.662(17) . ? B1 C11 1.688(16) . ? O1 C1 1.483(14) . ? O1 Li1 1.83(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? Li1 N2 2.09(2) . ? Li1 N1 2.11(3) . ? Li1 C32 2.54(3) . ? Li1 C2 2.77(3) . ? N1 C5 1.461(15) . ? N1 C4 1.486(16) . ? N1 C2 1.502(14) . ? N2 C6 1.458(16) . ? N2 C3 1.477(16) . ? N2 C7 1.529(15) . ? C2 C3 1.542(19) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C11 C12 1.424(16) . ? C11 C16 1.432(16) . ? C12 C13 1.400(16) . ? C12 H12 0.9500 . ? C13 C14 1.41(2) . ? C13 H13 0.9500 . ? C14 C15 1.41(2) . ? C14 H14 0.9500 . ? C15 C16 1.416(17) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.405(16) . ? C21 C26 1.479(14) . ? C22 C23 1.395(16) . ? C22 H22 0.9500 . ? C23 C24 1.397(15) . ? C23 H23 0.9500 . ? C24 C25 1.432(18) . ? C24 H24 0.9500 . ? C25 C26 1.343(16) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C36 1.434(16) . ? C31 C32 1.446(16) . ? C32 C33 1.396(17) . ? C32 H32 0.9500 . ? C33 C34 1.413(18) . ? C33 H33 0.9500 . ? C34 C35 1.393(19) . ? C34 H34 0.9500 . ? C35 C36 1.351(16) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? 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 O1 B1 C21 111.3(10) . . ? O1 B1 C31 104.4(9) . . ? C21 B1 C31 112.5(9) . . ? O1 B1 C11 108.0(9) . . ? C21 B1 C11 113.0(10) . . ? C31 B1 C11 107.0(9) . . ? C1 O1 B1 117.3(9) . . ? C1 O1 Li1 121.1(10) . . ? B1 O1 Li1 117.1(9) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O1 Li1 N2 132.8(14) . . ? O1 Li1 N1 129.0(11) . . ? N2 Li1 N1 90.2(8) . . ? O1 Li1 C32 83.2(9) . . ? N2 Li1 C32 112.0(9) . . ? N1 Li1 C32 107.4(10) . . ? O1 Li1 C2 144.9(11) . . ? N2 Li1 C2 59.6(6) . . ? N1 Li1 C2 32.3(5) . . ? C32 Li1 C2 126.0(9) . . ? C5 N1 C4 108.3(11) . . ? C5 N1 C2 112.0(11) . . ? C4 N1 C2 108.5(11) . . ? C5 N1 Li1 118.8(11) . . ? C4 N1 Li1 109.6(10) . . ? C2 N1 Li1 99.0(10) . . ? C6 N2 C3 111.0(11) . . ? C6 N2 C7 107.9(11) . . ? C3 N2 C7 108.7(10) . . ? C6 N2 Li1 111.2(10) . . ? C3 N2 Li1 102.1(10) . . ? C7 N2 Li1 115.8(10) . . ? N1 C2 C3 111.6(12) . . ? N1 C2 Li1 48.6(8) . . ? C3 C2 Li1 74.9(9) . . ? N1 C2 H2A 109.3 . . ? C3 C2 H2A 109.3 . . ? Li1 C2 H2A 154.4 . . ? N1 C2 H2B 109.3 . . ? C3 C2 H2B 109.3 . . ? Li1 C2 H2B 93.6 . . ? H2A C2 H2B 108.0 . . ? N2 C3 C2 111.1(11) . . ? N2 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? N2 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N1 C5 H5A 109.5 . . ? N1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 H6A 109.5 . . ? N2 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? N2 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? N2 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C12 C11 C16 116.2(11) . . ? C12 C11 B1 124.2(11) . . ? C16 C11 B1 119.5(10) . . ? C13 C12 C11 122.1(14) . . ? C13 C12 H12 119.0 . . ? C11 C12 H12 119.0 . . ? C12 C13 C14 121.0(14) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C15 C14 C13 118.5(14) . . ? C15 C14 H14 120.7 . . ? C13 C14 H14 120.7 . . ? C14 C15 C16 120.6(16) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C11 121.5(13) . . ? C15 C16 H16 119.3 . . ? C11 C16 H16 119.3 . . ? C22 C21 C26 111.6(11) . . ? C22 C21 B1 129.0(10) . . ? C26 C21 B1 119.3(11) . . ? C23 C22 C21 125.1(11) . . ? C23 C22 H22 117.4 . . ? C21 C22 H22 117.4 . . ? C22 C23 C24 121.8(12) . . ? C22 C23 H23 119.1 . . ? C24 C23 H23 119.1 . . ? C23 C24 C25 114.8(12) . . ? C23 C24 H24 122.6 . . ? C25 C24 H24 122.6 . . ? C26 C25 C24 123.5(13) . . ? C26 C25 H25 118.3 . . ? C24 C25 H25 118.3 . . ? C25 C26 C21 123.1(12) . . ? C25 C26 H26 118.4 . . ? C21 C26 H26 118.5 . . ? C36 C31 C32 113.2(12) . . ? C36 C31 B1 125.1(10) . . ? C32 C31 B1 121.6(11) . . ? C33 C32 C31 123.0(13) . . ? C33 C32 Li1 122.4(9) . . ? C31 C32 Li1 85.7(9) . . ? C33 C32 H32 118.5 . . ? C31 C32 H32 118.5 . . ? Li1 C32 H32 61.2 . . ? C32 C33 C34 121.1(13) . . ? C32 C33 H33 119.4 . . ? C34 C33 H33 119.4 . . ? C35 C34 C33 114.9(13) . . ? C35 C34 H34 122.6 . . ? C33 C34 H34 122.6 . . ? C36 C35 C34 125.6(14) . . ? C36 C35 H35 117.2 . . ? C34 C35 H35 117.2 . . ? C35 C36 C31 121.8(13) . . ? C35 C36 H36 119.1 . . ? C31 C36 H36 119.1 . . ? 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 C21 B1 O1 C1 48.2(12) . . . . ? C31 B1 O1 C1 169.8(8) . . . . ? C11 B1 O1 C1 -76.5(11) . . . . ? C21 B1 O1 Li1 -108.5(12) . . . . ? C31 B1 O1 Li1 13.2(13) . . . . ? C11 B1 O1 Li1 126.9(11) . . . . ? C1 O1 Li1 N2 -73.5(19) . . . . ? B1 O1 Li1 N2 82.2(18) . . . . ? C1 O1 Li1 N1 65.7(19) . . . . ? B1 O1 Li1 N1 -138.6(13) . . . . ? C1 O1 Li1 C32 172.7(8) . . . . ? B1 O1 Li1 C32 -31.6(11) . . . . ? C1 O1 Li1 C2 23(3) . . . . ? B1 O1 Li1 C2 179.0(17) . . . . ? O1 Li1 N1 C5 105.2(17) . . . . ? N2 Li1 N1 C5 -103.5(11) . . . . ? C32 Li1 N1 C5 9.7(13) . . . . ? C2 Li1 N1 C5 -121.3(14) . . . . ? O1 Li1 N1 C4 -20.0(19) . . . . ? N2 Li1 N1 C4 131.3(9) . . . . ? C32 Li1 N1 C4 -115.5(10) . . . . ? C2 Li1 N1 C4 113.5(13) . . . . ? O1 Li1 N1 C2 -133.5(15) . . . . ? N2 Li1 N1 C2 17.8(11) . . . . ? C32 Li1 N1 C2 131.0(10) . . . . ? O1 Li1 N2 C6 42(2) . . . . ? N1 Li1 N2 C6 -107.7(11) . . . . ? C32 Li1 N2 C6 143.3(11) . . . . ? C2 Li1 N2 C6 -96.8(10) . . . . ? O1 Li1 N2 C3 160.2(16) . . . . ? N1 Li1 N2 C3 10.7(11) . . . . ? C32 Li1 N2 C3 -98.3(12) . . . . ? C2 Li1 N2 C3 21.6(9) . . . . ? O1 Li1 N2 C7 -82.0(19) . . . . ? N1 Li1 N2 C7 128.6(11) . . . . ? C32 Li1 N2 C7 19.6(16) . . . . ? C2 Li1 N2 C7 139.5(11) . . . . ? C5 N1 C2 C3 82.4(15) . . . . ? C4 N1 C2 C3 -158.1(13) . . . . ? Li1 N1 C2 C3 -43.8(14) . . . . ? C5 N1 C2 Li1 126.2(13) . . . . ? C4 N1 C2 Li1 -114.3(13) . . . . ? O1 Li1 C2 N1 78(2) . . . . ? N2 Li1 C2 N1 -159.2(13) . . . . ? C32 Li1 C2 N1 -62.9(13) . . . . ? O1 Li1 C2 C3 -143(2) . . . . ? N2 Li1 C2 C3 -21.0(9) . . . . ? N1 Li1 C2 C3 138.2(14) . . . . ? C32 Li1 C2 C3 75.4(13) . . . . ? C6 N2 C3 C2 80.8(14) . . . . ? C7 N2 C3 C2 -160.7(12) . . . . ? Li1 N2 C3 C2 -37.8(14) . . . . ? N1 C2 C3 N2 60.4(17) . . . . ? Li1 C2 C3 N2 27.9(11) . . . . ? O1 B1 C11 C12 -8.7(15) . . . . ? C21 B1 C11 C12 -132.4(12) . . . . ? C31 B1 C11 C12 103.3(13) . . . . ? O1 B1 C11 C16 175.3(10) . . . . ? C21 B1 C11 C16 51.6(15) . . . . ? C31 B1 C11 C16 -72.7(13) . . . . ? C16 C11 C12 C13 -1.3(18) . . . . ? B1 C11 C12 C13 -177.4(12) . . . . ? C11 C12 C13 C14 1(2) . . . . ? C12 C13 C14 C15 2(2) . . . . ? C13 C14 C15 C16 -5(2) . . . . ? C14 C15 C16 C11 5(2) . . . . ? C12 C11 C16 C15 -1.5(18) . . . . ? B1 C11 C16 C15 174.8(12) . . . . ? O1 B1 C21 C22 -104.8(15) . . . . ? C31 B1 C21 C22 138.4(13) . . . . ? C11 B1 C21 C22 17.0(19) . . . . ? O1 B1 C21 C26 70.1(14) . . . . ? C31 B1 C21 C26 -46.8(16) . . . . ? C11 B1 C21 C26 -168.1(11) . . . . ? C26 C21 C22 C23 3.3(19) . . . . ? B1 C21 C22 C23 178.5(12) . . . . ? C21 C22 C23 C24 -4(2) . . . . ? C22 C23 C24 C25 1(2) . . . . ? C23 C24 C25 C26 2(2) . . . . ? C24 C25 C26 C21 -3(2) . . . . ? C22 C21 C26 C25 0(2) . . . . ? B1 C21 C26 C25 -175.6(13) . . . . ? O1 B1 C31 C36 -145.6(10) . . . . ? C21 B1 C31 C36 -24.7(16) . . . . ? C11 B1 C31 C36 100.0(12) . . . . ? O1 B1 C31 C32 37.8(12) . . . . ? C21 B1 C31 C32 158.6(10) . . . . ? C11 B1 C31 C32 -76.6(12) . . . . ? C36 C31 C32 C33 6.4(15) . . . . ? B1 C31 C32 C33 -176.6(10) . . . . ? C36 C31 C32 Li1 132.6(9) . . . . ? B1 C31 C32 Li1 -50.4(10) . . . . ? O1 Li1 C32 C33 169.6(12) . . . . ? N2 Li1 C32 C33 36.0(17) . . . . ? N1 Li1 C32 C33 -61.6(14) . . . . ? C2 Li1 C32 C33 -31.6(17) . . . . ? O1 Li1 C32 C31 42.8(9) . . . . ? N2 Li1 C32 C31 -90.8(11) . . . . ? N1 Li1 C32 C31 171.6(9) . . . . ? C2 Li1 C32 C31 -158.4(11) . . . . ? C31 C32 C33 C34 -7.7(18) . . . . ? Li1 C32 C33 C34 -115.5(14) . . . . ? C32 C33 C34 C35 3.8(18) . . . . ? C33 C34 C35 C36 1(2) . . . . ? C34 C35 C36 C31 -2(2) . . . . ? C32 C31 C36 C35 -1.8(16) . . . . ? B1 C31 C36 C35 -178.7(11) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.227 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.059 # Attachment 'Compd6.cif' data_wa560 _database_code_depnum_ccdc_archive 'CCDC 699647' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H28 B2 Fe' _chemical_formula_weight 514.03 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' 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 'F dd2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 18.425(4) _cell_length_b 30.690(6) _cell_length_c 9.2970(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5257.1(18) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5201 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.6 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 0.595 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8703 _exptl_absorpt_correction_T_max 0.9429 _exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 7049 _diffrn_reflns_av_R_equivalents 0.0758 _diffrn_reflns_av_sigmaI/netI 0.0738 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.46 _diffrn_reflns_theta_max 25.58 _reflns_number_total 2204 _reflns_number_gt 1840 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0275P)^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 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 -0.02(3) _refine_ls_number_reflns 2204 _refine_ls_number_parameters 168 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0521 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.0788 _refine_ls_wR_factor_gt 0.0710 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.5000 0.0000 0.53742(8) 0.01859(16) Uani 1 2 d S . . B1 B 0.6126(2) 0.06736(11) 0.6311(5) 0.0218(9) Uani 1 1 d . . . C1 C 0.5337(2) 0.06298(9) 0.5777(4) 0.0213(8) Uani 1 1 d . . . C2 C 0.5119(2) 0.05796(12) 0.4292(5) 0.0237(10) Uani 1 1 d . . . H2 H 0.5423 0.0627 0.3482 0.028 Uiso 1 1 calc R . . C3 C 0.4380(2) 0.04480(11) 0.4229(5) 0.0297(9) Uani 1 1 d . . . H3 H 0.4109 0.0391 0.3381 0.036 Uiso 1 1 calc R . . C4 C 0.41174(19) 0.04164(10) 0.5681(4) 0.0280(9) Uani 1 1 d . . . H4 H 0.3641 0.0334 0.5963 0.034 Uiso 1 1 calc R . . C5 C 0.4692(2) 0.05294(11) 0.6615(5) 0.0234(9) Uani 1 1 d . . . H5 H 0.4662 0.0538 0.7635 0.028 Uiso 1 1 calc R . . C11 C 0.67380(19) 0.08192(9) 0.5214(4) 0.0231(8) Uani 1 1 d . . . C12 C 0.7411(2) 0.06092(12) 0.5116(5) 0.0317(9) Uani 1 1 d . . . H12 H 0.7500 0.0359 0.5693 0.038 Uiso 1 1 calc R . . C13 C 0.7952(2) 0.07570(13) 0.4196(5) 0.0355(10) Uani 1 1 d . . . H13 H 0.8398 0.0603 0.4131 0.043 Uiso 1 1 calc R . . C14 C 0.7845(2) 0.11261(13) 0.3375(5) 0.0366(10) Uani 1 1 d . . . H14 H 0.8223 0.1232 0.2775 0.044 Uiso 1 1 calc R . . C15 C 0.7182(2) 0.13416(12) 0.3432(4) 0.0316(9) Uani 1 1 d . . . H15 H 0.7106 0.1596 0.2869 0.038 Uiso 1 1 calc R . . C16 C 0.6628(2) 0.11849(10) 0.4315(4) 0.0246(8) Uani 1 1 d . . . H16 H 0.6169 0.1326 0.4312 0.030 Uiso 1 1 calc R . . C21 C 0.63562(18) 0.05993(9) 0.7934(4) 0.0217(7) Uani 1 1 d . . . C22 C 0.5986(2) 0.03251(11) 0.8914(4) 0.0264(9) Uani 1 1 d . . . H22 H 0.5580 0.0163 0.8584 0.032 Uiso 1 1 calc R . . C23 C 0.6197(2) 0.02842(10) 1.0347(5) 0.0317(8) Uani 1 1 d . . . H23 H 0.5936 0.0097 1.0975 0.038 Uiso 1 1 calc R . . C24 C 0.6792(2) 0.05184(12) 1.0858(4) 0.0352(10) Uani 1 1 d . . . H24 H 0.6938 0.0491 1.1834 0.042 Uiso 1 1 calc R . . C25 C 0.7168(2) 0.07892(12) 0.9944(4) 0.0329(10) Uani 1 1 d . . . H25 H 0.7569 0.0952 1.0296 0.039 Uiso 1 1 calc R . . C26 C 0.6963(2) 0.08270(11) 0.8500(4) 0.0280(9) Uani 1 1 d . . . H26 H 0.7238 0.1010 0.7882 0.034 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 0.0176(3) 0.0192(3) 0.0190(3) 0.000 0.000 0.0012(4) B1 0.030(2) 0.0159(16) 0.020(2) -0.0024(14) 0.0009(19) 0.0001(16) C1 0.0253(19) 0.0150(14) 0.023(2) 0.0035(13) 0.0013(17) -0.0012(13) C2 0.025(2) 0.0248(18) 0.022(2) 0.0049(16) -0.0002(19) -0.0017(15) C3 0.032(2) 0.0265(18) 0.030(2) 0.0083(17) -0.012(2) 0.0007(17) C4 0.0179(19) 0.0267(17) 0.039(3) -0.0021(15) 0.0000(18) 0.0050(14) C5 0.022(2) 0.0199(17) 0.028(2) 0.0012(15) 0.006(2) 0.0020(16) C11 0.0283(19) 0.0247(15) 0.016(2) -0.0046(15) -0.0034(19) -0.0057(13) C12 0.0237(19) 0.0387(18) 0.033(2) -0.0004(16) 0.000(2) 0.0008(16) C13 0.024(2) 0.054(2) 0.029(2) -0.006(2) -0.002(2) -0.0034(18) C14 0.038(2) 0.046(2) 0.026(2) -0.0039(17) 0.004(2) -0.017(2) C15 0.040(2) 0.0324(18) 0.022(2) 0.0009(16) 0.0067(19) -0.0115(18) C16 0.032(2) 0.0259(17) 0.0165(19) -0.0013(15) -0.0004(18) -0.0034(15) C21 0.0260(18) 0.0187(13) 0.0203(19) -0.0031(15) 0.0024(19) -0.0015(12) C22 0.032(2) 0.0247(17) 0.023(2) -0.0006(14) -0.0049(18) -0.0033(15) C23 0.044(2) 0.0288(16) 0.0222(19) 0.0009(18) 0.001(2) -0.0024(14) C24 0.044(2) 0.037(2) 0.025(2) -0.0055(17) -0.009(2) 0.0058(18) C25 0.033(2) 0.0352(19) 0.030(3) -0.0094(16) -0.0086(19) -0.0017(17) C26 0.028(2) 0.0304(18) 0.026(2) -0.0020(15) -0.0010(18) -0.0009(15) _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 C2 2.055(4) . ? Fe1 C2 2.055(4) 2_655 ? Fe1 C1 2.064(3) . ? Fe1 C1 2.065(3) 2_655 ? Fe1 C5 2.072(4) . ? Fe1 C5 2.072(4) 2_655 ? Fe1 C3 2.080(4) 2_655 ? Fe1 C3 2.080(4) . ? Fe1 C4 2.088(3) . ? Fe1 C4 2.088(3) 2_655 ? B1 C1 1.542(5) . ? B1 C21 1.584(6) . ? B1 C11 1.585(6) . ? C1 C2 1.447(6) . ? C1 C5 1.453(5) . ? C2 C3 1.420(5) . ? C2 H2 0.9500 . ? C3 C4 1.437(6) . ? C3 H3 0.9500 . ? C4 C5 1.413(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C11 C12 1.401(5) . ? C11 C16 1.414(5) . ? C12 C13 1.390(6) . ? C12 H12 0.9500 . ? C13 C14 1.380(6) . ? C13 H13 0.9500 . ? C14 C15 1.391(6) . ? C14 H14 0.9500 . ? C15 C16 1.395(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.415(5) . ? C21 C26 1.420(5) . ? C22 C23 1.393(6) . ? C22 H22 0.9500 . ? C23 C24 1.394(6) . ? C23 H23 0.9500 . ? C24 C25 1.375(6) . ? C24 H24 0.9500 . ? C25 C26 1.399(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? 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 C2 Fe1 C2 121.4(3) . 2_655 ? C2 Fe1 C1 41.13(16) . . ? C2 Fe1 C1 158.61(16) 2_655 . ? C2 Fe1 C1 158.61(16) . 2_655 ? C2 Fe1 C1 41.13(16) 2_655 2_655 ? C1 Fe1 C1 159.1(2) . 2_655 ? C2 Fe1 C5 67.86(15) . . ? C2 Fe1 C5 157.27(15) 2_655 . ? C1 Fe1 C5 41.14(14) . . ? C1 Fe1 C5 123.42(16) 2_655 . ? C2 Fe1 C5 157.27(15) . 2_655 ? C2 Fe1 C5 67.86(15) 2_655 2_655 ? C1 Fe1 C5 123.42(16) . 2_655 ? C1 Fe1 C5 41.14(14) 2_655 2_655 ? C5 Fe1 C5 112.3(3) . 2_655 ? C2 Fe1 C3 105.26(16) . 2_655 ? C2 Fe1 C3 40.16(15) 2_655 2_655 ? C1 Fe1 C3 123.14(15) . 2_655 ? C1 Fe1 C3 68.85(16) 2_655 2_655 ? C5 Fe1 C3 162.45(15) . 2_655 ? C5 Fe1 C3 67.44(17) 2_655 2_655 ? C2 Fe1 C3 40.16(15) . . ? C2 Fe1 C3 105.26(16) 2_655 . ? C1 Fe1 C3 68.85(16) . . ? C1 Fe1 C3 123.14(15) 2_655 . ? C5 Fe1 C3 67.44(17) . . ? C5 Fe1 C3 162.45(15) 2_655 . ? C3 Fe1 C3 118.5(2) 2_655 . ? C2 Fe1 C4 67.67(16) . . ? C2 Fe1 C4 120.92(15) 2_655 . ? C1 Fe1 C4 68.68(14) . . ? C1 Fe1 C4 108.30(14) 2_655 . ? C5 Fe1 C4 39.72(15) . . ? C5 Fe1 C4 128.09(17) 2_655 . ? C3 Fe1 C4 154.43(16) 2_655 . ? C3 Fe1 C4 40.34(16) . . ? C2 Fe1 C4 120.92(15) . 2_655 ? C2 Fe1 C4 67.66(16) 2_655 2_655 ? C1 Fe1 C4 108.30(14) . 2_655 ? C1 Fe1 C4 68.68(14) 2_655 2_655 ? C5 Fe1 C4 128.09(17) . 2_655 ? C5 Fe1 C4 39.72(15) 2_655 2_655 ? C3 Fe1 C4 40.34(16) 2_655 2_655 ? C3 Fe1 C4 154.43(16) . 2_655 ? C4 Fe1 C4 164.3(2) . 2_655 ? C1 B1 C21 123.1(3) . . ? C1 B1 C11 119.2(3) . . ? C21 B1 C11 117.6(3) . . ? C2 C1 C5 105.2(3) . . ? C2 C1 B1 125.4(3) . . ? C5 C1 B1 128.1(3) . . ? C2 C1 Fe1 69.1(2) . . ? C5 C1 Fe1 69.71(19) . . ? B1 C1 Fe1 115.1(2) . . ? C3 C2 C1 109.6(4) . . ? C3 C2 Fe1 70.9(2) . . ? C1 C2 Fe1 69.8(2) . . ? C3 C2 H2 125.2 . . ? C1 C2 H2 125.2 . . ? Fe1 C2 H2 125.7 . . ? C2 C3 C4 107.7(4) . . ? C2 C3 Fe1 69.0(2) . . ? C4 C3 Fe1 70.1(2) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? Fe1 C3 H3 126.3 . . ? C5 C4 C3 107.9(4) . . ? C5 C4 Fe1 69.5(2) . . ? C3 C4 Fe1 69.5(2) . . ? C5 C4 H4 126.0 . . ? C3 C4 H4 126.0 . . ? Fe1 C4 H4 126.5 . . ? C4 C5 C1 109.6(4) . . ? C4 C5 Fe1 70.7(2) . . ? C1 C5 Fe1 69.2(2) . . ? C4 C5 H5 125.2 . . ? C1 C5 H5 125.2 . . ? Fe1 C5 H5 126.5 . . ? C12 C11 C16 117.0(3) . . ? C12 C11 B1 122.8(3) . . ? C16 C11 B1 120.1(3) . . ? C13 C12 C11 121.7(4) . . ? C13 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C14 C13 C12 120.4(4) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 119.6(4) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C15 C16 120.1(4) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 121.1(4) . . ? C15 C16 H16 119.5 . . ? C11 C16 H16 119.5 . . ? C22 C21 C26 115.7(4) . . ? C22 C21 B1 124.8(3) . . ? C26 C21 B1 119.5(3) . . ? C23 C22 C21 122.3(3) . . ? C23 C22 H22 118.8 . . ? C21 C22 H22 118.8 . . ? C22 C23 C24 119.9(4) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 119.8(4) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C26 120.5(4) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C25 C26 C21 121.8(4) . . ? C25 C26 H26 119.1 . . ? C21 C26 H26 119.1 . . ? 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 C21 B1 C1 C2 -162.8(3) . . . . ? C11 B1 C1 C2 19.9(5) . . . . ? C21 B1 C1 C5 1.7(5) . . . . ? C11 B1 C1 C5 -175.7(3) . . . . ? C21 B1 C1 Fe1 -81.4(3) . . . . ? C11 B1 C1 Fe1 101.2(3) . . . . ? C2 Fe1 C1 C2 41.0(6) 2_655 . . . ? C1 Fe1 C1 C2 -165.6(2) 2_655 . . . ? C5 Fe1 C1 C2 -116.1(3) . . . . ? C5 Fe1 C1 C2 157.6(2) 2_655 . . . ? C3 Fe1 C1 C2 74.3(3) 2_655 . . . ? C3 Fe1 C1 C2 -36.6(2) . . . . ? C4 Fe1 C1 C2 -80.0(2) . . . . ? C4 Fe1 C1 C2 116.4(2) 2_655 . . . ? C2 Fe1 C1 C5 116.1(3) . . . . ? C2 Fe1 C1 C5 157.1(4) 2_655 . . . ? C1 Fe1 C1 C5 -49.5(2) 2_655 . . . ? C5 Fe1 C1 C5 -86.3(4) 2_655 . . . ? C3 Fe1 C1 C5 -169.6(3) 2_655 . . . ? C3 Fe1 C1 C5 79.5(3) . . . . ? C4 Fe1 C1 C5 36.1(2) . . . . ? C4 Fe1 C1 C5 -127.5(3) 2_655 . . . ? C2 Fe1 C1 B1 -120.4(4) . . . . ? C2 Fe1 C1 B1 -79.3(5) 2_655 . . . ? C1 Fe1 C1 B1 74.0(3) 2_655 . . . ? C5 Fe1 C1 B1 123.5(4) . . . . ? C5 Fe1 C1 B1 37.2(4) 2_655 . . . ? C3 Fe1 C1 B1 -46.0(3) 2_655 . . . ? C3 Fe1 C1 B1 -157.0(3) . . . . ? C4 Fe1 C1 B1 159.6(3) . . . . ? C4 Fe1 C1 B1 -4.0(3) 2_655 . . . ? C5 C1 C2 C3 -0.9(4) . . . . ? B1 C1 C2 C3 166.4(3) . . . . ? Fe1 C1 C2 C3 59.9(3) . . . . ? C5 C1 C2 Fe1 -60.8(2) . . . . ? B1 C1 C2 Fe1 106.6(3) . . . . ? C2 Fe1 C2 C3 75.9(2) 2_655 . . . ? C1 Fe1 C2 C3 -120.4(4) . . . . ? C1 Fe1 C2 C3 45.5(6) 2_655 . . . ? C5 Fe1 C2 C3 -80.8(3) . . . . ? C5 Fe1 C2 C3 -175.9(5) 2_655 . . . ? C3 Fe1 C2 C3 116.3(3) 2_655 . . . ? C4 Fe1 C2 C3 -37.7(3) . . . . ? C4 Fe1 C2 C3 157.0(2) 2_655 . . . ? C2 Fe1 C2 C1 -163.7(3) 2_655 . . . ? C1 Fe1 C2 C1 165.9(3) 2_655 . . . ? C5 Fe1 C2 C1 39.6(2) . . . . ? C5 Fe1 C2 C1 -55.5(6) 2_655 . . . ? C3 Fe1 C2 C1 -123.3(2) 2_655 . . . ? C3 Fe1 C2 C1 120.4(4) . . . . ? C4 Fe1 C2 C1 82.7(2) . . . . ? C4 Fe1 C2 C1 -82.6(3) 2_655 . . . ? C1 C2 C3 C4 0.5(4) . . . . ? Fe1 C2 C3 C4 59.7(2) . . . . ? C1 C2 C3 Fe1 -59.2(3) . . . . ? C2 Fe1 C3 C2 -120.9(3) 2_655 . . . ? C1 Fe1 C3 C2 37.5(3) . . . . ? C1 Fe1 C3 C2 -161.9(3) 2_655 . . . ? C5 Fe1 C3 C2 81.9(3) . . . . ? C5 Fe1 C3 C2 174.8(6) 2_655 . . . ? C3 Fe1 C3 C2 -79.7(2) 2_655 . . . ? C4 Fe1 C3 C2 119.0(4) . . . . ? C4 Fe1 C3 C2 -50.9(5) 2_655 . . . ? C2 Fe1 C3 C4 -119.0(4) . . . . ? C2 Fe1 C3 C4 120.1(2) 2_655 . . . ? C1 Fe1 C3 C4 -81.6(2) . . . . ? C1 Fe1 C3 C4 79.1(3) 2_655 . . . ? C5 Fe1 C3 C4 -37.1(2) . . . . ? C5 Fe1 C3 C4 55.8(7) 2_655 . . . ? C3 Fe1 C3 C4 161.2(2) 2_655 . . . ? C4 Fe1 C3 C4 -169.9(2) 2_655 . . . ? C2 C3 C4 C5 0.2(4) . . . . ? Fe1 C3 C4 C5 59.1(2) . . . . ? C2 C3 C4 Fe1 -59.0(2) . . . . ? C2 Fe1 C4 C5 -81.8(2) . . . . ? C2 Fe1 C4 C5 164.0(3) 2_655 . . . ? C1 Fe1 C4 C5 -37.3(2) . . . . ? C1 Fe1 C4 C5 120.7(3) 2_655 . . . ? C5 Fe1 C4 C5 79.1(4) 2_655 . . . ? C3 Fe1 C4 C5 -160.3(3) 2_655 . . . ? C3 Fe1 C4 C5 -119.3(3) . . . . ? C4 Fe1 C4 C5 44.5(2) 2_655 . . . ? C2 Fe1 C4 C3 37.6(2) . . . . ? C2 Fe1 C4 C3 -76.6(3) 2_655 . . . ? C1 Fe1 C4 C3 82.0(2) . . . . ? C1 Fe1 C4 C3 -120.0(2) 2_655 . . . ? C5 Fe1 C4 C3 119.3(3) . . . . ? C5 Fe1 C4 C3 -161.5(2) 2_655 . . . ? C3 Fe1 C4 C3 -40.9(5) 2_655 . . . ? C4 Fe1 C4 C3 163.8(2) 2_655 . . . ? C3 C4 C5 C1 -0.8(4) . . . . ? Fe1 C4 C5 C1 58.4(2) . . . . ? C3 C4 C5 Fe1 -59.1(2) . . . . ? C2 C1 C5 C4 1.0(3) . . . . ? B1 C1 C5 C4 -165.8(3) . . . . ? Fe1 C1 C5 C4 -59.3(2) . . . . ? C2 C1 C5 Fe1 60.4(2) . . . . ? B1 C1 C5 Fe1 -106.5(3) . . . . ? C2 Fe1 C5 C4 81.2(2) . . . . ? C2 Fe1 C5 C4 -37.6(6) 2_655 . . . ? C1 Fe1 C5 C4 120.9(3) . . . . ? C1 Fe1 C5 C4 -78.1(3) 2_655 . . . ? C5 Fe1 C5 C4 -123.3(2) 2_655 . . . ? C3 Fe1 C5 C4 151.1(6) 2_655 . . . ? C3 Fe1 C5 C4 37.7(2) . . . . ? C4 Fe1 C5 C4 -166.1(2) 2_655 . . . ? C2 Fe1 C5 C1 -39.6(2) . . . . ? C2 Fe1 C5 C1 -158.5(5) 2_655 . . . ? C1 Fe1 C5 C1 161.01(19) 2_655 . . . ? C5 Fe1 C5 C1 115.8(2) 2_655 . . . ? C3 Fe1 C5 C1 30.2(7) 2_655 . . . ? C3 Fe1 C5 C1 -83.2(2) . . . . ? C4 Fe1 C5 C1 -120.9(3) . . . . ? C4 Fe1 C5 C1 73.1(3) 2_655 . . . ? C1 B1 C11 C12 -134.0(4) . . . . ? C21 B1 C11 C12 48.6(5) . . . . ? C1 B1 C11 C16 48.4(4) . . . . ? C21 B1 C11 C16 -129.1(3) . . . . ? C16 C11 C12 C13 1.1(6) . . . . ? B1 C11 C12 C13 -176.7(4) . . . . ? C11 C12 C13 C14 1.8(6) . . . . ? C12 C13 C14 C15 -2.4(6) . . . . ? C13 C14 C15 C16 0.0(6) . . . . ? C14 C15 C16 C11 3.0(6) . . . . ? C12 C11 C16 C15 -3.4(5) . . . . ? B1 C11 C16 C15 174.4(3) . . . . ? C1 B1 C21 C22 27.5(5) . . . . ? C11 B1 C21 C22 -155.1(3) . . . . ? C1 B1 C21 C26 -150.7(3) . . . . ? C11 B1 C21 C26 26.7(4) . . . . ? C26 C21 C22 C23 0.7(5) . . . . ? B1 C21 C22 C23 -177.6(3) . . . . ? C21 C22 C23 C24 0.0(5) . . . . ? C22 C23 C24 C25 0.1(6) . . . . ? C23 C24 C25 C26 -0.9(6) . . . . ? C24 C25 C26 C21 1.7(6) . . . . ? C22 C21 C26 C25 -1.5(5) . . . . ? B1 C21 C26 C25 176.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.196 _refine_diff_density_min -0.236 _refine_diff_density_rms 0.048 # Attachment 'CompdLi[10].cif' data_wa710 _database_code_depnum_ccdc_archive 'CCDC 699648' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H86 B2 Fe3 Li O9' _chemical_formula_weight 1315.54 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P nma' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 17.4879(19) _cell_length_b 27.436(3) _cell_length_c 15.5563(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7463.9(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6098 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.3 _exptl_crystal_description needle _exptl_crystal_colour brown-orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.171 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2772 _exptl_absorpt_coefficient_mu 0.626 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8344 _exptl_absorpt_correction_T_max 0.9343 _exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 33604 _diffrn_reflns_av_R_equivalents 0.1866 _diffrn_reflns_av_sigmaI/netI 0.2210 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.45 _diffrn_reflns_theta_max 25.03 _reflns_number_total 6709 _reflns_number_gt 2804 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0812P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6709 _refine_ls_number_parameters 378 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.2222 _refine_ls_R_factor_gt 0.1029 _refine_ls_wR_factor_ref 0.2438 _refine_ls_wR_factor_gt 0.1944 _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_restrained_S_all 0.978 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.4270(5) 0.5302(4) 0.2010(6) 0.031(2) Uani 1 1 d . . . Fe1 Fe 0.5000 0.5000 0.0000 0.0299(4) Uani 1 2 d S . . Fe2 Fe 0.57752(6) 0.50781(5) 0.34082(7) 0.0350(3) Uani 1 1 d . . . C11 C 0.4484(4) 0.4902(3) 0.1258(5) 0.0311(19) Uani 1 1 d . . . C12 C 0.3992(5) 0.4748(4) 0.0573(5) 0.036(2) Uani 1 1 d . . . H12 H 0.3495 0.4875 0.0465 0.044 Uiso 1 1 calc R . . C13 C 0.4358(6) 0.4374(4) 0.0072(6) 0.046(2) Uani 1 1 d . . . H13 H 0.4150 0.4211 -0.0414 0.056 Uiso 1 1 calc R . . C14 C 0.5091(5) 0.4294(4) 0.0443(6) 0.042(2) Uani 1 1 d . . . H14 H 0.5465 0.4068 0.0251 0.050 Uiso 1 1 calc R . . C15 C 0.5156(4) 0.4611(3) 0.1148(6) 0.035(2) Uani 1 1 d . . . H15 H 0.5594 0.4631 0.1508 0.042 Uiso 1 1 calc R . . C21 C 0.5016(4) 0.5453(3) 0.2594(5) 0.0326(19) Uani 1 1 d . . . C22 C 0.4979(5) 0.5630(3) 0.3482(6) 0.040(2) Uani 1 1 d . . . H22 H 0.4533 0.5634 0.3829 0.048 Uiso 1 1 calc R . . C23 C 0.5716(5) 0.5796(4) 0.3745(6) 0.047(2) Uani 1 1 d . . . H23 H 0.5841 0.5924 0.4295 0.056 Uiso 1 1 calc R . . C24 C 0.6230(5) 0.5739(4) 0.3049(7) 0.049(3) Uani 1 1 d . . . H24 H 0.6756 0.5827 0.3041 0.059 Uiso 1 1 calc R . . C25 C 0.5800(5) 0.5519(3) 0.2346(6) 0.037(2) Uani 1 1 d . . . H25 H 0.6008 0.5432 0.1803 0.044 Uiso 1 1 calc R . . C31 C 0.5520(5) 0.4350(4) 0.3345(7) 0.042(2) Uani 1 1 d . . . H31 H 0.5141 0.4206 0.2989 0.051 Uiso 1 1 calc R . . C32 C 0.5403(5) 0.4522(4) 0.4181(6) 0.041(2) Uani 1 1 d . . . H32 H 0.4933 0.4520 0.4486 0.049 Uiso 1 1 calc R . . C33 C 0.6112(6) 0.4701(4) 0.4492(7) 0.054(3) Uani 1 1 d . . . H33 H 0.6205 0.4838 0.5044 0.065 Uiso 1 1 calc R . . C34 C 0.6657(5) 0.4638(5) 0.3824(8) 0.060(3) Uani 1 1 d . . . H34 H 0.7181 0.4727 0.3854 0.072 Uiso 1 1 calc R . . C35 C 0.6294(5) 0.4424(4) 0.3113(6) 0.045(3) Uani 1 1 d . . . H35 H 0.6524 0.4343 0.2578 0.054 Uiso 1 1 calc R . . C41 C 0.3950(4) 0.5808(3) 0.1566(6) 0.0334(19) Uani 1 1 d . . . C42 C 0.4373(4) 0.6251(3) 0.1536(6) 0.040(2) Uani 1 1 d . . . H42 H 0.4861 0.6261 0.1805 0.047 Uiso 1 1 calc R . . C43 C 0.4104(6) 0.6669(4) 0.1130(7) 0.051(3) Uani 1 1 d . . . H43 H 0.4410 0.6955 0.1126 0.061 Uiso 1 1 calc R . . C44 C 0.3400(6) 0.6674(4) 0.0734(7) 0.056(3) Uani 1 1 d . . . H44 H 0.3218 0.6961 0.0461 0.068 Uiso 1 1 calc R . . C45 C 0.2953(5) 0.6245(4) 0.0741(7) 0.046(2) Uani 1 1 d . . . H45 H 0.2468 0.6237 0.0468 0.055 Uiso 1 1 calc R . . C46 C 0.3240(4) 0.5833(4) 0.1156(6) 0.038(2) Uani 1 1 d . . . H46 H 0.2930 0.5548 0.1161 0.046 Uiso 1 1 calc R . . C51 C 0.3617(4) 0.5051(4) 0.2633(4) 0.0314(19) Uani 1 1 d . . . C52 C 0.3541(5) 0.4549(4) 0.2745(6) 0.042(2) Uani 1 1 d . . . H52 H 0.3853 0.4337 0.2412 0.050 Uiso 1 1 calc R . . C53 C 0.3033(6) 0.4347(4) 0.3317(8) 0.060(3) Uani 1 1 d . . . H53 H 0.3000 0.4003 0.3372 0.072 Uiso 1 1 calc R . . C54 C 0.2556(5) 0.4651(5) 0.3828(6) 0.050(3) Uani 1 1 d . . . H54 H 0.2210 0.4516 0.4234 0.060 Uiso 1 1 calc R . . C55 C 0.2610(5) 0.5141(4) 0.3718(6) 0.047(3) Uani 1 1 d . . . H55 H 0.2297 0.5352 0.4052 0.057 Uiso 1 1 calc R . . C56 C 0.3125(5) 0.5342(4) 0.3117(5) 0.039(2) Uani 1 1 d . . . H56 H 0.3137 0.5686 0.3039 0.047 Uiso 1 1 calc R . . Li1 Li 0.7272(12) 0.2500 0.5295(16) 0.053(6) Uani 1 2 d S . . O1 O 0.6314(9) 0.2973(7) 0.4694(11) 0.079(6) Uiso 0.512(14) 1 d PD A 1 O2 O 0.6773(10) 0.3004(7) 0.6392(12) 0.084(6) Uiso 0.512(14) 1 d PD A 1 O3 O 0.8252(9) 0.2992(7) 0.5776(11) 0.079(6) Uiso 0.512(14) 1 d PD A 1 O4 O 0.7786(12) 0.2990(8) 0.4097(14) 0.111(8) Uiso 0.512(14) 1 d PD A 1 C1 C 0.5820(16) 0.3173(11) 0.5346(19) 0.094(9) Uiso 0.512(14) 1 d PD A 1 H1A H 0.5464 0.3414 0.5092 0.113 Uiso 0.512(14) 1 calc PR A 1 H1B H 0.5517 0.2912 0.5623 0.113 Uiso 0.512(14) 1 calc PR A 1 C2 C 0.629(2) 0.3391(14) 0.593(3) 0.143(19) Uiso 0.512(14) 1 d PD A 1 H2A H 0.5974 0.3572 0.6352 0.171 Uiso 0.512(14) 1 calc PR A 1 H2B H 0.6624 0.3626 0.5631 0.171 Uiso 0.512(14) 1 calc PR A 1 C3 C 0.7329(13) 0.3238(9) 0.6900(14) 0.071(7) Uiso 0.512(14) 1 d PD A 1 H3A H 0.7486 0.3023 0.7379 0.085 Uiso 0.512(14) 1 calc PR A 1 H3B H 0.7115 0.3542 0.7148 0.085 Uiso 0.512(14) 1 calc PR A 1 C4 C 0.8060(10) 0.3365(7) 0.6301(12) 0.130(7) Uiso 1 1 d D . . H4A H 0.7943 0.3656 0.5948 0.156 Uiso 0.512(14) 1 calc PR A 1 H4B H 0.8502 0.3445 0.6673 0.156 Uiso 0.512(14) 1 calc PR A 1 H3'1 H 0.8317 0.3493 0.6821 0.156 Uiso 0.488(14) 1 calc PR A 2 H3'2 H 0.7747 0.3629 0.6048 0.156 Uiso 0.488(14) 1 calc PR A 2 C5 C 0.8732(19) 0.3154(13) 0.500(2) 0.109(11) Uiso 0.512(14) 1 d PD A 1 H5A H 0.9109 0.3400 0.5191 0.131 Uiso 0.512(14) 1 calc PR A 1 H5B H 0.9021 0.2869 0.4779 0.131 Uiso 0.512(14) 1 calc PR A 1 C6 C 0.8338(17) 0.3332(10) 0.4391(19) 0.066(8) Uiso 0.512(14) 1 d PD A 1 H6A H 0.8679 0.3424 0.3910 0.079 Uiso 0.512(14) 1 calc PR A 1 H6B H 0.8075 0.3630 0.4595 0.079 Uiso 0.512(14) 1 calc PR A 1 C7 C 0.7174(17) 0.3187(13) 0.357(2) 0.107(11) Uiso 0.512(14) 1 d PD A 1 H7A H 0.7369 0.3463 0.3228 0.128 Uiso 0.512(14) 1 calc PR A 1 H7B H 0.6988 0.2932 0.3174 0.128 Uiso 0.512(14) 1 calc PR A 1 C8 C 0.663(2) 0.3331(14) 0.404(2) 0.117(15) Uiso 0.512(14) 1 d PD A 1 H8A H 0.6203 0.3432 0.3665 0.140 Uiso 0.512(14) 1 calc PR A 1 H8B H 0.6802 0.3624 0.4360 0.140 Uiso 0.512(14) 1 calc PR A 1 O1' O 0.6230(10) 0.2969(7) 0.5645(13) 0.090(7) Uiso 0.488(14) 1 d PD A 2 O2' O 0.7590(11) 0.2960(7) 0.6517(13) 0.100(7) Uiso 0.488(14) 1 d PD A 2 O3' O 0.8330(9) 0.2965(6) 0.4929(11) 0.068(5) Uiso 0.488(14) 1 d PD A 2 O4' O 0.6958(10) 0.2985(7) 0.4094(12) 0.080(6) Uiso 0.488(14) 1 d PD A 2 C1' C 0.6332(17) 0.3333(11) 0.630(2) 0.080(9) Uiso 0.488(14) 1 d PD A 2 H1'1 H 0.6542 0.3637 0.6055 0.096 Uiso 0.488(14) 1 calc PR A 2 H1'2 H 0.5839 0.3409 0.6586 0.096 Uiso 0.488(14) 1 calc PR A 2 C2' C 0.683(2) 0.3140(16) 0.687(3) 0.138(17) Uiso 0.488(14) 1 d PD A 2 H2'1 H 0.6569 0.2863 0.7158 0.166 Uiso 0.488(14) 1 calc PR A 2 H2'2 H 0.6932 0.3388 0.7317 0.166 Uiso 0.488(14) 1 calc PR A 2 C4' C 0.8692(15) 0.3176(13) 0.5609(19) 0.108(12) Uiso 0.488(14) 1 d PD A 2 H4'1 H 0.9004 0.3454 0.5407 0.129 Uiso 0.488(14) 1 calc PR A 2 H4'2 H 0.9037 0.2937 0.5885 0.129 Uiso 0.488(14) 1 calc PR A 2 C5' C 0.808(3) 0.3370(16) 0.430(3) 0.19(3) Uiso 0.488(14) 1 d PD A 2 H5'1 H 0.7818 0.3632 0.4629 0.225 Uiso 0.488(14) 1 calc PR A 2 H5'2 H 0.8532 0.3512 0.4021 0.225 Uiso 0.488(14) 1 calc PR A 2 C6' C 0.762(2) 0.3212(17) 0.373(2) 0.16(2) Uiso 0.488(14) 1 d PD A 2 H6'1 H 0.7895 0.2972 0.3363 0.189 Uiso 0.488(14) 1 calc PR A 2 H6'2 H 0.7461 0.3486 0.3355 0.189 Uiso 0.488(14) 1 calc PR A 2 C7' C 0.6346(16) 0.3328(10) 0.4248(19) 0.068(8) Uiso 0.488(14) 1 d PD A 2 H7'1 H 0.6556 0.3640 0.4461 0.082 Uiso 0.488(14) 1 calc PR A 2 H7'2 H 0.6063 0.3392 0.3708 0.082 Uiso 0.488(14) 1 calc PR A 2 C8' C 0.591(2) 0.3145(17) 0.480(3) 0.16(2) Uiso 0.488(14) 1 d PD A 2 H8'1 H 0.5644 0.2866 0.4525 0.191 Uiso 0.488(14) 1 calc PR A 2 H8'2 H 0.5509 0.3391 0.4931 0.191 Uiso 0.488(14) 1 calc PR A 2 O61 O 0.952(4) 0.2500 -0.215(5) 0.47(4) Uiso 1 2 d SD . . C62 C 0.912(3) 0.2892(19) -0.178(3) 0.35(3) Uiso 1 1 d D . . H62A H 0.8783 0.3033 -0.2229 0.424 Uiso 1 1 calc R . . H62B H 0.9494 0.3146 -0.1618 0.424 Uiso 1 1 calc R . . C63 C 0.864(2) 0.27723(19) -0.101(3) 0.30(2) Uiso 1 1 d D . . H63A H 0.8875 0.2903 -0.0481 0.356 Uiso 1 1 calc R . . H63B H 0.8118 0.2903 -0.1074 0.356 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 B1 0.022(4) 0.046(6) 0.024(5) 0.004(4) 0.000(4) 0.003(4) Fe1 0.0301(7) 0.0371(10) 0.0224(8) -0.0008(8) 0.0058(6) 0.0001(8) Fe2 0.0257(5) 0.0496(8) 0.0299(6) 0.0040(7) -0.0036(5) 0.0015(6) C11 0.029(3) 0.046(6) 0.019(4) 0.000(4) 0.000(3) -0.004(4) C12 0.032(4) 0.055(6) 0.023(5) 0.000(4) 0.008(3) -0.010(4) C13 0.060(6) 0.045(6) 0.034(5) -0.008(5) 0.011(4) -0.013(5) C14 0.049(5) 0.046(6) 0.030(5) 0.004(4) 0.008(4) 0.004(4) C15 0.034(5) 0.047(6) 0.025(5) 0.004(4) 0.006(3) 0.007(4) C21 0.025(4) 0.055(6) 0.018(4) -0.001(4) 0.003(3) 0.003(4) C22 0.026(4) 0.057(6) 0.037(5) 0.000(4) -0.001(4) 0.003(4) C23 0.045(5) 0.068(7) 0.027(5) 0.002(4) -0.019(4) -0.008(5) C24 0.027(5) 0.056(7) 0.064(8) 0.018(5) -0.008(4) -0.006(4) C25 0.024(4) 0.056(6) 0.030(5) 0.005(4) 0.000(4) -0.001(4) C31 0.035(5) 0.048(6) 0.043(6) 0.005(5) -0.015(4) 0.005(4) C32 0.034(4) 0.049(6) 0.041(6) 0.015(5) 0.000(4) 0.000(4) C33 0.059(6) 0.059(7) 0.044(7) 0.009(5) -0.016(5) 0.004(5) C34 0.022(4) 0.090(9) 0.068(8) 0.024(7) -0.007(4) 0.005(5) C35 0.043(5) 0.066(7) 0.028(5) 0.013(5) 0.010(4) 0.016(5) C41 0.023(3) 0.049(6) 0.027(4) -0.008(4) 0.006(3) 0.007(3) C42 0.024(4) 0.050(6) 0.045(5) 0.000(5) 0.000(4) 0.004(3) C43 0.053(6) 0.034(6) 0.064(7) 0.001(5) 0.000(5) 0.000(4) C44 0.054(6) 0.067(8) 0.048(7) 0.014(6) 0.011(5) 0.031(6) C45 0.035(5) 0.051(7) 0.052(6) 0.007(5) 0.000(4) 0.010(5) C46 0.028(4) 0.049(6) 0.037(5) -0.002(5) 0.005(4) 0.008(4) C51 0.016(3) 0.058(6) 0.020(4) 0.001(4) -0.006(3) 0.009(4) C52 0.037(5) 0.045(6) 0.044(6) 0.007(5) 0.012(4) 0.004(4) C53 0.048(6) 0.071(8) 0.061(8) 0.026(7) -0.005(6) -0.019(5) C54 0.029(5) 0.092(10) 0.028(5) 0.016(6) 0.002(4) -0.015(5) C55 0.034(5) 0.085(9) 0.023(5) 0.007(5) 0.013(3) 0.006(5) C56 0.033(4) 0.068(7) 0.017(4) 0.001(4) 0.003(3) 0.002(4) Li1 0.031(11) 0.078(19) 0.049(15) 0.000 0.007(9) 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 B1 C21 1.644(12) . ? B1 C11 1.646(12) . ? B1 C41 1.649(13) . ? B1 C51 1.649(12) . ? Fe1 C13 2.056(9) 5_665 ? Fe1 C13 2.056(9) . ? Fe1 C14 2.062(9) 5_665 ? Fe1 C14 2.062(9) . ? Fe1 C12 2.093(8) . ? Fe1 C12 2.093(8) 5_665 ? Fe1 C15 2.098(9) . ? Fe1 C15 2.098(9) 5_665 ? Fe1 C11 2.172(7) 5_665 ? Fe1 C11 2.172(7) . ? Fe2 C23 2.041(11) . ? Fe2 C32 2.048(9) . ? Fe2 C25 2.048(9) . ? Fe2 C31 2.050(10) . ? Fe2 C24 2.058(10) . ? Fe2 C22 2.060(9) . ? Fe2 C34 2.062(10) . ? Fe2 C33 2.064(10) . ? Fe2 C35 2.064(10) . ? Fe2 C21 2.103(8) . ? C11 C12 1.433(11) . ? C11 C15 1.432(11) . ? C12 C13 1.440(13) . ? C12 H12 0.9500 . ? C13 C14 1.422(13) . ? C13 H13 0.9500 . ? C14 C15 1.405(13) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C21 C25 1.435(11) . ? C21 C22 1.465(12) . ? C22 C23 1.426(12) . ? C22 H22 0.9500 . ? C23 C24 1.417(14) . ? C23 H23 0.9500 . ? C24 C25 1.458(13) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C31 C32 1.400(14) . ? C31 C35 1.415(12) . ? C31 H31 0.9500 . ? C32 C33 1.418(13) . ? C32 H32 0.9500 . ? C33 C34 1.420(16) . ? C33 H33 0.9500 . ? C34 C35 1.406(15) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C41 C46 1.397(11) . ? C41 C42 1.421(12) . ? C42 C43 1.392(13) . ? C42 H42 0.9500 . ? C43 C44 1.376(15) . ? C43 H43 0.9500 . ? C44 C45 1.414(16) . ? C44 H44 0.9500 . ? C45 C46 1.395(13) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C51 C56 1.395(12) . ? C51 C52 1.396(14) . ? C52 C53 1.373(13) . ? C52 H52 0.9500 . ? C53 C54 1.423(16) . ? C53 H53 0.9500 . ? C54 C55 1.358(15) . ? C54 H54 0.9500 . ? C55 C56 1.410(12) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? Li1 O1' 2.30(3) . ? Li1 O1' 2.30(3) 8_565 ? Li1 O3 2.31(2) 8_565 ? Li1 O3 2.31(2) . ? Li1 O1 2.32(3) . ? Li1 O1 2.32(3) 8_565 ? Li1 O3' 2.32(2) 8_565 ? Li1 O3' 2.32(2) . ? Li1 O2' 2.35(3) 8_565 ? Li1 O2' 2.35(3) . ? Li1 O4' 2.36(3) 8_565 ? Li1 O4' 2.36(3) . ? O1 C1 1.44(3) . ? O1 C8 1.51(4) . ? O2 C3 1.41(2) . ? O2 C2 1.54(4) . ? O3 C4 1.35(2) . ? O3 C5 1.54(4) . ? O4 C6 1.42(3) . ? O4 C7 1.45(3) . ? C1 C2 1.35(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.62(2) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 O2' 1.42(2) . ? C4 C4' 1.63(2) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C4 H3'1 0.9900 . ? C4 H3'2 0.9900 . ? C5 C6 1.27(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.27(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? O1' C1' 1.44(3) . ? O1' C8' 1.51(4) . ? O2' C2' 1.53(4) . ? O3' C4' 1.36(3) . ? O3' C5' 1.55(4) . ? O4' C6' 1.44(3) . ? O4' C7' 1.45(3) . ? C1' C2' 1.34(4) . ? C1' H1'1 0.9900 . ? C1' H1'2 0.9900 . ? C2' H2'1 0.9900 . ? C2' H2'2 0.9900 . ? C4' H4'1 0.9900 . ? C4' H4'2 0.9900 . ? C5' C6' 1.27(4) . ? C5' H5'1 0.9900 . ? C5' H5'2 0.9900 . ? C6' H6'1 0.9900 . ? C6' H6'2 0.9900 . ? C7' C8' 1.25(4) . ? C7' H7'1 0.9900 . ? C7' H7'2 0.9900 . ? C8' H8'1 0.9900 . ? C8' H8'2 0.9900 . ? O61 C62 1.402(10) 8_565 ? O61 C62 1.402(10) . ? C62 C63 1.495(10) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C63 1.494(10) 8_565 ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? 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 C21 B1 C11 112.4(6) . . ? C21 B1 C41 106.8(7) . . ? C11 B1 C41 110.0(7) . . ? C21 B1 C51 109.3(6) . . ? C11 B1 C51 107.2(7) . . ? C41 B1 C51 111.3(6) . . ? C13 Fe1 C13 179.999(1) 5_665 . ? C13 Fe1 C14 40.4(4) 5_665 5_665 ? C13 Fe1 C14 139.6(4) . 5_665 ? C13 Fe1 C14 139.6(4) 5_665 . ? C13 Fe1 C14 40.4(4) . . ? C14 Fe1 C14 180.00(18) 5_665 . ? C13 Fe1 C12 139.4(4) 5_665 . ? C13 Fe1 C12 40.6(4) . . ? C14 Fe1 C12 112.8(4) 5_665 . ? C14 Fe1 C12 67.2(4) . . ? C13 Fe1 C12 40.6(4) 5_665 5_665 ? C13 Fe1 C12 139.4(4) . 5_665 ? C14 Fe1 C12 67.2(4) 5_665 5_665 ? C14 Fe1 C12 112.8(4) . 5_665 ? C12 Fe1 C12 179.999(1) . 5_665 ? C13 Fe1 C15 113.6(4) 5_665 . ? C13 Fe1 C15 66.4(4) . . ? C14 Fe1 C15 140.5(4) 5_665 . ? C14 Fe1 C15 39.5(4) . . ? C12 Fe1 C15 65.1(3) . . ? C12 Fe1 C15 114.9(3) 5_665 . ? C13 Fe1 C15 66.4(4) 5_665 5_665 ? C13 Fe1 C15 113.6(4) . 5_665 ? C14 Fe1 C15 39.5(4) 5_665 5_665 ? C14 Fe1 C15 140.5(3) . 5_665 ? C12 Fe1 C15 114.9(3) . 5_665 ? C12 Fe1 C15 65.1(3) 5_665 5_665 ? C15 Fe1 C15 179.999(1) . 5_665 ? C13 Fe1 C11 67.7(3) 5_665 5_665 ? C13 Fe1 C11 112.3(3) . 5_665 ? C14 Fe1 C11 67.3(4) 5_665 5_665 ? C14 Fe1 C11 112.7(4) . 5_665 ? C12 Fe1 C11 140.8(3) . 5_665 ? C12 Fe1 C11 39.2(3) 5_665 5_665 ? C15 Fe1 C11 140.9(3) . 5_665 ? C15 Fe1 C11 39.1(3) 5_665 5_665 ? C13 Fe1 C11 112.3(3) 5_665 . ? C13 Fe1 C11 67.7(3) . . ? C14 Fe1 C11 112.7(4) 5_665 . ? C14 Fe1 C11 67.3(4) . . ? C12 Fe1 C11 39.2(3) . . ? C12 Fe1 C11 140.8(3) 5_665 . ? C15 Fe1 C11 39.1(3) . . ? C15 Fe1 C11 140.9(3) 5_665 . ? C11 Fe1 C11 179.998(1) 5_665 . ? C23 Fe2 C32 123.5(4) . . ? C23 Fe2 C25 68.8(4) . . ? C32 Fe2 C25 156.9(4) . . ? C23 Fe2 C31 160.4(4) . . ? C32 Fe2 C31 39.9(4) . . ? C25 Fe2 C31 122.8(4) . . ? C23 Fe2 C24 40.5(4) . . ? C32 Fe2 C24 159.8(4) . . ? C25 Fe2 C24 41.6(4) . . ? C31 Fe2 C24 158.4(4) . . ? C23 Fe2 C22 40.7(3) . . ? C32 Fe2 C22 107.5(4) . . ? C25 Fe2 C22 68.0(4) . . ? C31 Fe2 C22 124.9(3) . . ? C24 Fe2 C22 68.2(4) . . ? C23 Fe2 C34 121.5(4) . . ? C32 Fe2 C34 67.5(4) . . ? C25 Fe2 C34 125.7(4) . . ? C31 Fe2 C34 66.9(4) . . ? C24 Fe2 C34 108.2(4) . . ? C22 Fe2 C34 156.6(4) . . ? C23 Fe2 C33 106.8(4) . . ? C32 Fe2 C33 40.4(4) . . ? C25 Fe2 C33 161.6(4) . . ? C31 Fe2 C33 67.2(4) . . ? C24 Fe2 C33 123.6(4) . . ? C22 Fe2 C33 121.0(4) . . ? C34 Fe2 C33 40.3(4) . . ? C23 Fe2 C35 156.8(4) . . ? C32 Fe2 C35 67.8(4) . . ? C25 Fe2 C35 109.0(4) . . ? C31 Fe2 C35 40.2(4) . . ? C24 Fe2 C35 122.4(4) . . ? C22 Fe2 C35 161.6(4) . . ? C34 Fe2 C35 39.8(4) . . ? C33 Fe2 C35 67.7(4) . . ? C23 Fe2 C21 69.5(3) . . ? C32 Fe2 C21 121.2(3) . . ? C25 Fe2 C21 40.4(3) . . ? C31 Fe2 C21 108.1(3) . . ? C24 Fe2 C21 69.5(4) . . ? C22 Fe2 C21 41.2(3) . . ? C34 Fe2 C21 161.3(4) . . ? C33 Fe2 C21 156.5(4) . . ? C35 Fe2 C21 124.7(4) . . ? C12 C11 C15 103.9(8) . . ? C12 C11 B1 126.0(7) . . ? C15 C11 B1 130.0(7) . . ? C12 C11 Fe1 67.4(4) . . ? C15 C11 Fe1 67.6(4) . . ? B1 C11 Fe1 130.7(6) . . ? C11 C12 C13 110.3(8) . . ? C11 C12 Fe1 73.4(4) . . ? C13 C12 Fe1 68.3(5) . . ? C11 C12 H12 124.9 . . ? C13 C12 H12 124.9 . . ? Fe1 C12 H12 125.0 . . ? C14 C13 C12 106.8(8) . . ? C14 C13 Fe1 70.0(5) . . ? C12 C13 Fe1 71.1(5) . . ? C14 C13 H13 126.6 . . ? C12 C13 H13 126.6 . . ? Fe1 C13 H13 124.0 . . ? C15 C14 C13 107.2(8) . . ? C15 C14 Fe1 71.7(5) . . ? C13 C14 Fe1 69.6(5) . . ? C15 C14 H14 126.4 . . ? C13 C14 H14 126.4 . . ? Fe1 C14 H14 124.0 . . ? C14 C15 C11 111.8(8) . . ? C14 C15 Fe1 68.9(5) . . ? C11 C15 Fe1 73.2(5) . . ? C14 C15 H15 124.1 . . ? C11 C15 H15 124.1 . . ? Fe1 C15 H15 125.3 . . ? C25 C21 C22 104.7(7) . . ? C25 C21 B1 129.9(7) . . ? C22 C21 B1 124.7(7) . . ? C25 C21 Fe2 67.7(4) . . ? C22 C21 Fe2 67.8(5) . . ? B1 C21 Fe2 135.3(6) . . ? C23 C22 C21 109.7(8) . . ? C23 C22 Fe2 68.9(5) . . ? C21 C22 Fe2 71.0(5) . . ? C23 C22 H22 125.2 . . ? C21 C22 H22 125.2 . . ? Fe2 C22 H22 126.5 . . ? C24 C23 C22 108.6(8) . . ? C24 C23 Fe2 70.4(6) . . ? C22 C23 Fe2 70.4(5) . . ? C24 C23 H23 125.7 . . ? C22 C23 H23 125.7 . . ? Fe2 C23 H23 125.1 . . ? C23 C24 C25 106.9(7) . . ? C23 C24 Fe2 69.2(6) . . ? C25 C24 Fe2 68.9(5) . . ? C23 C24 H24 126.5 . . ? C25 C24 H24 126.5 . . ? Fe2 C24 H24 127.0 . . ? C21 C25 C24 110.1(8) . . ? C21 C25 Fe2 71.8(5) . . ? C24 C25 Fe2 69.5(5) . . ? C21 C25 H25 125.0 . . ? C24 C25 H25 125.0 . . ? Fe2 C25 H25 125.2 . . ? C32 C31 C35 109.2(8) . . ? C32 C31 Fe2 69.9(6) . . ? C35 C31 Fe2 70.4(6) . . ? C32 C31 H31 125.4 . . ? C35 C31 H31 125.4 . . ? Fe2 C31 H31 125.8 . . ? C31 C32 C33 107.9(9) . . ? C31 C32 Fe2 70.1(6) . . ? C33 C32 Fe2 70.4(6) . . ? C31 C32 H32 126.1 . . ? C33 C32 H32 126.1 . . ? Fe2 C32 H32 125.0 . . ? C32 C33 C34 107.1(10) . . ? C32 C33 Fe2 69.2(6) . . ? C34 C33 Fe2 69.8(6) . . ? C32 C33 H33 126.4 . . ? C34 C33 H33 126.4 . . ? Fe2 C33 H33 126.1 . . ? C35 C34 C33 108.9(8) . . ? C35 C34 Fe2 70.2(6) . . ? C33 C34 Fe2 69.9(5) . . ? C35 C34 H34 125.5 . . ? C33 C34 H34 125.5 . . ? Fe2 C34 H34 125.9 . . ? C34 C35 C31 106.9(8) . . ? C34 C35 Fe2 70.0(6) . . ? C31 C35 Fe2 69.4(5) . . ? C34 C35 H35 126.6 . . ? C31 C35 H35 126.6 . . ? Fe2 C35 H35 125.7 . . ? C46 C41 C42 114.0(8) . . ? C46 C41 B1 122.2(8) . . ? C42 C41 B1 123.8(7) . . ? C43 C42 C41 122.8(8) . . ? C43 C42 H42 118.6 . . ? C41 C42 H42 118.6 . . ? C44 C43 C42 120.9(9) . . ? C44 C43 H43 119.5 . . ? C42 C43 H43 119.5 . . ? C43 C44 C45 118.9(10) . . ? C43 C44 H44 120.6 . . ? C45 C44 H44 120.6 . . ? C46 C45 C44 118.6(9) . . ? C46 C45 H45 120.7 . . ? C44 C45 H45 120.7 . . ? C45 C46 C41 124.7(9) . . ? C45 C46 H46 117.6 . . ? C41 C46 H46 117.6 . . ? C56 C51 C52 116.1(8) . . ? C56 C51 B1 120.3(9) . . ? C52 C51 B1 123.5(7) . . ? C53 C52 C51 122.7(10) . . ? C53 C52 H52 118.7 . . ? C51 C52 H52 118.7 . . ? C52 C53 C54 120.3(11) . . ? C52 C53 H53 119.8 . . ? C54 C53 H53 119.8 . . ? C55 C54 C53 118.0(9) . . ? C55 C54 H54 121.0 . . ? C53 C54 H54 121.0 . . ? C54 C55 C56 121.0(9) . . ? C54 C55 H55 119.5 . . ? C56 C55 H55 119.5 . . ? C51 C56 C55 121.8(10) . . ? C51 C56 H56 119.1 . . ? C55 C56 H56 119.1 . . ? O1' Li1 O1' 68.2(11) . 8_565 ? O1' Li1 O3 147.2(14) . 8_565 ? O1' Li1 O3 100.7(8) 8_565 8_565 ? O1' Li1 O3 100.7(8) . . ? O1' Li1 O3 147.2(14) 8_565 . ? O3 Li1 O3 71.6(11) 8_565 . ? O1' Li1 O1 37.6(6) . . ? O1' Li1 O1 80.6(9) 8_565 . ? O3 Li1 O1 175.1(13) 8_565 . ? O3 Li1 O1 109.9(6) . . ? O1' Li1 O1 80.6(9) . 8_565 ? O1' Li1 O1 37.6(6) 8_565 8_565 ? O3 Li1 O1 109.9(6) 8_565 8_565 ? O3 Li1 O1 175.1(13) . 8_565 ? O1 Li1 O1 68.2(11) . 8_565 ? O1' Li1 O3' 179.2(11) . 8_565 ? O1' Li1 O3' 112.6(6) 8_565 8_565 ? O3 Li1 O3' 33.3(5) 8_565 8_565 ? O3 Li1 O3' 78.9(9) . 8_565 ? O1 Li1 O3' 141.8(13) . 8_565 ? O1 Li1 O3' 99.8(8) 8_565 8_565 ? O1' Li1 O3' 112.6(6) . . ? O1' Li1 O3' 179.2(11) 8_565 . ? O3 Li1 O3' 78.9(9) 8_565 . ? O3 Li1 O3' 33.3(5) . . ? O1 Li1 O3' 99.8(8) . . ? O1 Li1 O3' 141.8(13) 8_565 . ? O3' Li1 O3' 66.7(10) 8_565 . ? O1' Li1 O2' 107.3(12) . 8_565 ? O1' Li1 O2' 72.2(8) 8_565 8_565 ? O3 Li1 O2' 41.2(7) 8_565 8_565 ? O3 Li1 O2' 82.9(10) . 8_565 ? O1 Li1 O2' 143.1(12) . 8_565 ? O1 Li1 O2' 101.4(8) 8_565 8_565 ? O3' Li1 O2' 73.4(8) 8_565 8_565 ? O3' Li1 O2' 107.8(11) . 8_565 ? O1' Li1 O2' 72.2(8) . . ? O1' Li1 O2' 107.3(12) 8_565 . ? O3 Li1 O2' 82.9(10) 8_565 . ? O3 Li1 O2' 41.2(7) . . ? O1 Li1 O2' 101.4(8) . . ? O1 Li1 O2' 143.1(12) 8_565 . ? O3' Li1 O2' 107.8(11) 8_565 . ? O3' Li1 O2' 73.4(8) . . ? O2' Li1 O2' 65.0(12) 8_565 . ? O1' Li1 O4' 108.6(11) . 8_565 ? O1' Li1 O4' 71.8(8) 8_565 8_565 ? O3 Li1 O4' 95.7(8) 8_565 8_565 ? O3 Li1 O4' 139.4(12) . 8_565 ? O1 Li1 O4' 80.1(10) . 8_565 ? O1 Li1 O4' 36.5(7) 8_565 8_565 ? O3' Li1 O4' 71.4(8) 8_565 8_565 ? O3' Li1 O4' 107.5(11) . 8_565 ? O2' Li1 O4' 113.2(6) 8_565 8_565 ? O2' Li1 O4' 178.2(10) . 8_565 ? O1' Li1 O4' 71.8(8) . . ? O1' Li1 O4' 108.6(11) 8_565 . ? O3 Li1 O4' 139.4(12) 8_565 . ? O3 Li1 O4' 95.7(8) . . ? O1 Li1 O4' 36.5(7) . . ? O1 Li1 O4' 80.1(10) 8_565 . ? O3' Li1 O4' 107.5(11) 8_565 . ? O3' Li1 O4' 71.4(8) . . ? O2' Li1 O4' 178.2(10) 8_565 . ? O2' Li1 O4' 113.2(6) . . ? O4' Li1 O4' 68.7(12) 8_565 . ? C1 O1 C8 116(2) . . ? C1 O1 Li1 111.3(16) . . ? C8 O1 Li1 111.8(18) . . ? C3 O2 C2 109.3(19) . . ? C3 O2 Li1 114.7(14) . . ? C2 O2 Li1 105.6(19) . . ? C4 O3 C5 113.0(18) . . ? C4 O3 Li1 117.0(13) . . ? C5 O3 Li1 108.7(18) . . ? C6 O4 C7 116(2) . . ? C6 O4 Li1 111.3(17) . . ? C7 O4 Li1 111.0(17) . . ? C2 C1 O1 106(3) . . ? C2 C1 H1A 110.5 . . ? O1 C1 H1A 110.5 . . ? C2 C1 H1B 110.5 . . ? O1 C1 H1B 110.5 . . ? H1A C1 H1B 108.7 . . ? C1 C2 O2 110(3) . . ? C1 C2 H2A 109.7 . . ? O2 C2 H2A 109.7 . . ? C1 C2 H2B 109.7 . . ? O2 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? O2 C3 C4 108.6(15) . . ? O2 C3 H3A 110.0 . . ? C4 C3 H3A 110.0 . . ? O2 C3 H3B 110.0 . . ? C4 C3 H3B 110.0 . . ? H3A C3 H3B 108.3 . . ? O3 C4 O2' 72.3(13) . . ? O3 C4 C3 112.4(14) . . ? O2' C4 C3 40.5(11) . . ? O3 C4 C4' 36.0(13) . . ? O2' C4 C4' 107.5(16) . . ? C3 C4 C4' 148.0(16) . . ? O3 C4 H4A 109.1 . . ? O2' C4 H4A 129.8 . . ? C3 C4 H4A 109.1 . . ? C4' C4 H4A 91.8 . . ? O3 C4 H4B 109.1 . . ? O2' C4 H4B 119.1 . . ? C3 C4 H4B 109.1 . . ? C4' C4 H4B 85.9 . . ? H4A C4 H4B 107.9 . . ? O3 C4 H3'1 130.5 . . ? O2' C4 H3'1 110.2 . . ? C3 C4 H3'1 87.9 . . ? C4' C4 H3'1 110.2 . . ? H4A C4 H3'1 105.2 . . ? H4B C4 H3'1 24.4 . . ? O3 C4 H3'2 116.9 . . ? O2' C4 H3'2 110.2 . . ? C3 C4 H3'2 87.1 . . ? C4' C4 H3'2 110.2 . . ? H4A C4 H3'2 22.3 . . ? H4B C4 H3'2 120.1 . . ? H3'1 C4 H3'2 108.5 . . ? C6 C5 O3 114(3) . . ? C6 C5 H5A 108.8 . . ? O3 C5 H5A 108.8 . . ? C6 C5 H5B 108.8 . . ? O3 C5 H5B 108.8 . . ? H5A C5 H5B 107.7 . . ? C5 C6 O4 111(3) . . ? C5 C6 H6A 109.5 . . ? O4 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? O4 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C8 C7 O4 110(3) . . ? C8 C7 H7A 109.6 . . ? O4 C7 H7A 109.6 . . ? C8 C7 H7B 109.6 . . ? O4 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? C7 C8 O1 117(3) . . ? C7 C8 H8A 108.0 . . ? O1 C8 H8A 108.0 . . ? C7 C8 H8B 108.0 . . ? O1 C8 H8B 108.0 . . ? H8A C8 H8B 107.2 . . ? C1' O1' C8' 116(2) . . ? C1' O1' Li1 117.3(16) . . ? C8' O1' Li1 106(2) . . ? C4 O2' C2' 110(2) . . ? C4 O2' Li1 111.4(13) . . ? C2' O2' Li1 105(2) . . ? C4' O3' C5' 109(2) . . ? C4' O3' Li1 114.5(17) . . ? C5' O3' Li1 109(2) . . ? C6' O4' C7' 113(2) . . ? C6' O4' Li1 111.8(19) . . ? C7' O4' Li1 114.1(15) . . ? C2' C1' O1' 106(3) . . ? C2' C1' H1'1 110.6 . . ? O1' C1' H1'1 110.6 . . ? C2' C1' H1'2 110.6 . . ? O1' C1' H1'2 110.6 . . ? H1'1 C1' H1'2 108.7 . . ? C1' C2' O2' 117(3) . . ? C1' C2' H2'1 108.1 . . ? O2' C2' H2'1 108.1 . . ? C1' C2' H2'2 108.1 . . ? O2' C2' H2'2 108.1 . . ? H2'1 C2' H2'2 107.3 . . ? O3' C4' C4 109.5(17) . . ? O3' C4' H4'1 109.8 . . ? C4 C4' H4'1 109.8 . . ? O3' C4' H4'2 109.8 . . ? C4 C4' H4'2 109.8 . . ? H4'1 C4' H4'2 108.2 . . ? C6' C5' O3' 112(3) . . ? C6' C5' H5'1 109.2 . . ? O3' C5' H5'1 109.2 . . ? C6' C5' H5'2 109.2 . . ? O3' C5' H5'2 109.2 . . ? H5'1 C5' H5'2 107.9 . . ? C5' C6' O4' 112(4) . . ? C5' C6' H6'1 109.2 . . ? O4' C6' H6'1 109.2 . . ? C5' C6' H6'2 109.2 . . ? O4' C6' H6'2 109.2 . . ? H6'1 C6' H6'2 107.9 . . ? C8' C7' O4' 108(3) . . ? C8' C7' H7'1 110.1 . . ? O4' C7' H7'1 110.1 . . ? C8' C7' H7'2 110.1 . . ? O4' C7' H7'2 110.1 . . ? H7'1 C7' H7'2 108.4 . . ? C7' C8' O1' 120(3) . . ? C7' C8' H8'1 107.4 . . ? O1' C8' H8'1 107.4 . . ? C7' C8' H8'2 107.4 . . ? O1' C8' H8'2 107.4 . . ? H8'1 C8' H8'2 107.0 . . ? C62 O61 C62 100(7) 8_565 . ? O61 C62 C63 116(5) . . ? O61 C62 H62A 108.3 . . ? C63 C62 H62A 108.3 . . ? O61 C62 H62B 108.3 . . ? C63 C62 H62B 108.3 . . ? H62A C62 H62B 107.4 . . ? C63 C63 C62 103(2) 8_565 . ? C63 C63 H63A 111.2 8_565 . ? C62 C63 H63A 111.2 . . ? C63 C63 H63B 111.2 8_565 . ? C62 C63 H63B 111.2 . . ? H63A C63 H63B 109.1 . . ? 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 C21 B1 C11 C12 -170.9(8) . . . . ? C41 B1 C11 C12 -52.1(11) . . . . ? C51 B1 C11 C12 69.1(10) . . . . ? C21 B1 C11 C15 12.9(13) . . . . ? C41 B1 C11 C15 131.6(9) . . . . ? C51 B1 C11 C15 -107.2(9) . . . . ? C21 B1 C11 Fe1 -80.9(8) . . . . ? C41 B1 C11 Fe1 37.8(9) . . . . ? C51 B1 C11 Fe1 159.0(5) . . . . ? C13 Fe1 C11 C12 142.7(6) 5_665 . . . ? C13 Fe1 C11 C12 -37.3(6) . . . . ? C14 Fe1 C11 C12 98.8(6) 5_665 . . . ? C14 Fe1 C11 C12 -81.2(6) . . . . ? C12 Fe1 C11 C12 180.0 5_665 . . . ? C15 Fe1 C11 C12 -116.9(8) . . . . ? C15 Fe1 C11 C12 63.1(8) 5_665 . . . ? C11 Fe1 C11 C12 -28(4) 5_665 . . . ? C13 Fe1 C11 C15 -100.4(6) 5_665 . . . ? C13 Fe1 C11 C15 79.6(6) . . . . ? C14 Fe1 C11 C15 -144.3(5) 5_665 . . . ? C14 Fe1 C11 C15 35.7(5) . . . . ? C12 Fe1 C11 C15 116.9(8) . . . . ? C12 Fe1 C11 C15 -63.1(8) 5_665 . . . ? C15 Fe1 C11 C15 179.998(1) 5_665 . . . ? C11 Fe1 C11 C15 89(4) 5_665 . . . ? C13 Fe1 C11 B1 23.9(8) 5_665 . . . ? C13 Fe1 C11 B1 -156.1(8) . . . . ? C14 Fe1 C11 B1 -20.0(7) 5_665 . . . ? C14 Fe1 C11 B1 160.0(7) . . . . ? C12 Fe1 C11 B1 -118.8(9) . . . . ? C12 Fe1 C11 B1 61.2(9) 5_665 . . . ? C15 Fe1 C11 B1 124.3(9) . . . . ? C15 Fe1 C11 B1 -55.7(9) 5_665 . . . ? C11 Fe1 C11 B1 -146(4) 5_665 . . . ? C15 C11 C12 C13 0.4(10) . . . . ? B1 C11 C12 C13 -176.7(8) . . . . ? Fe1 C11 C12 C13 58.6(6) . . . . ? C15 C11 C12 Fe1 -58.2(6) . . . . ? B1 C11 C12 Fe1 124.8(8) . . . . ? C13 Fe1 C12 C11 -59.5(8) 5_665 . . . ? C13 Fe1 C12 C11 120.5(8) . . . . ? C14 Fe1 C12 C11 -98.4(6) 5_665 . . . ? C14 Fe1 C12 C11 81.6(6) . . . . ? C12 Fe1 C12 C11 -81(4) 5_665 . . . ? C15 Fe1 C12 C11 38.3(5) . . . . ? C15 Fe1 C12 C11 -141.7(5) 5_665 . . . ? C11 Fe1 C12 C11 180.0 5_665 . . . ? C13 Fe1 C12 C13 180.001(1) 5_665 . . . ? C14 Fe1 C12 C13 141.1(6) 5_665 . . . ? C14 Fe1 C12 C13 -38.9(6) . . . . ? C12 Fe1 C12 C13 158(5) 5_665 . . . ? C15 Fe1 C12 C13 -82.2(6) . . . . ? C15 Fe1 C12 C13 97.8(6) 5_665 . . . ? C11 Fe1 C12 C13 59.5(8) 5_665 . . . ? C11 Fe1 C12 C13 -120.5(8) . . . . ? C11 C12 C13 C14 -0.4(10) . . . . ? Fe1 C12 C13 C14 61.2(6) . . . . ? C11 C12 C13 Fe1 -61.6(6) . . . . ? C13 Fe1 C13 C14 -63.3(4) 5_665 . . . ? C14 Fe1 C13 C14 180.0 5_665 . . . ? C12 Fe1 C13 C14 -116.8(8) . . . . ? C12 Fe1 C13 C14 63.2(8) 5_665 . . . ? C15 Fe1 C13 C14 -38.1(5) . . . . ? C15 Fe1 C13 C14 141.9(5) 5_665 . . . ? C11 Fe1 C13 C14 99.3(5) 5_665 . . . ? C11 Fe1 C13 C14 -80.7(5) . . . . ? C13 Fe1 C13 C12 53.4(8) 5_665 . . . ? C14 Fe1 C13 C12 -63.2(8) 5_665 . . . ? C14 Fe1 C13 C12 116.8(8) . . . . ? C12 Fe1 C13 C12 180.001(2) 5_665 . . . ? C15 Fe1 C13 C12 78.7(6) . . . . ? C15 Fe1 C13 C12 -101.3(6) 5_665 . . . ? C11 Fe1 C13 C12 -143.9(5) 5_665 . . . ? C11 Fe1 C13 C12 36.1(5) . . . . ? C12 C13 C14 C15 0.2(10) . . . . ? Fe1 C13 C14 C15 62.2(6) . . . . ? C12 C13 C14 Fe1 -61.9(6) . . . . ? C13 Fe1 C14 C15 62.8(7) 5_665 . . . ? C13 Fe1 C14 C15 -117.2(7) . . . . ? C14 Fe1 C14 C15 103(8) 5_665 . . . ? C12 Fe1 C14 C15 -78.1(5) . . . . ? C12 Fe1 C14 C15 101.9(5) 5_665 . . . ? C15 Fe1 C14 C15 180.002(2) 5_665 . . . ? C11 Fe1 C14 C15 144.6(5) 5_665 . . . ? C11 Fe1 C14 C15 -35.4(5) . . . . ? C13 Fe1 C14 C13 180.0 5_665 . . . ? C14 Fe1 C14 C13 -140(8) 5_665 . . . ? C12 Fe1 C14 C13 39.1(5) . . . . ? C12 Fe1 C14 C13 -140.9(5) 5_665 . . . ? C15 Fe1 C14 C13 117.2(7) . . . . ? C15 Fe1 C14 C13 -62.8(7) 5_665 . . . ? C11 Fe1 C14 C13 -98.2(5) 5_665 . . . ? C11 Fe1 C14 C13 81.8(5) . . . . ? C13 C14 C15 C11 0.0(10) . . . . ? Fe1 C14 C15 C11 60.8(6) . . . . ? C13 C14 C15 Fe1 -60.8(6) . . . . ? C12 C11 C15 C14 -0.3(10) . . . . ? B1 C11 C15 C14 176.6(8) . . . . ? Fe1 C11 C15 C14 -58.3(6) . . . . ? C12 C11 C15 Fe1 58.0(6) . . . . ? B1 C11 C15 Fe1 -125.1(9) . . . . ? C13 Fe1 C15 C14 -141.0(5) 5_665 . . . ? C13 Fe1 C15 C14 39.0(5) . . . . ? C14 Fe1 C15 C14 180.002(2) 5_665 . . . ? C12 Fe1 C15 C14 83.7(6) . . . . ? C12 Fe1 C15 C14 -96.3(6) 5_665 . . . ? C15 Fe1 C15 C14 63(12) 5_665 . . . ? C11 Fe1 C15 C14 -57.9(7) 5_665 . . . ? C11 Fe1 C15 C14 122.1(7) . . . . ? C13 Fe1 C15 C11 96.9(5) 5_665 . . . ? C13 Fe1 C15 C11 -83.1(5) . . . . ? C14 Fe1 C15 C11 57.9(7) 5_665 . . . ? C14 Fe1 C15 C11 -122.1(7) . . . . ? C12 Fe1 C15 C11 -38.4(5) . . . . ? C12 Fe1 C15 C11 141.6(5) 5_665 . . . ? C15 Fe1 C15 C11 -59(12) 5_665 . . . ? C11 Fe1 C15 C11 180.003(2) 5_665 . . . ? C11 B1 C21 C25 36.9(12) . . . . ? C41 B1 C21 C25 -83.7(11) . . . . ? C51 B1 C21 C25 155.8(9) . . . . ? C11 B1 C21 C22 -154.0(8) . . . . ? C41 B1 C21 C22 85.3(10) . . . . ? C51 B1 C21 C22 -35.2(12) . . . . ? C11 B1 C21 Fe2 -61.3(10) . . . . ? C41 B1 C21 Fe2 178.1(6) . . . . ? C51 B1 C21 Fe2 57.6(10) . . . . ? C23 Fe2 C21 C25 80.9(6) . . . . ? C32 Fe2 C21 C25 -161.5(5) . . . . ? C31 Fe2 C21 C25 -119.7(5) . . . . ? C24 Fe2 C21 C25 37.6(6) . . . . ? C22 Fe2 C21 C25 117.6(7) . . . . ? C34 Fe2 C21 C25 -48.5(14) . . . . ? C33 Fe2 C21 C25 165.9(10) . . . . ? C35 Fe2 C21 C25 -78.3(6) . . . . ? C23 Fe2 C21 C22 -36.7(5) . . . . ? C32 Fe2 C21 C22 80.9(6) . . . . ? C25 Fe2 C21 C22 -117.6(7) . . . . ? C31 Fe2 C21 C22 122.8(6) . . . . ? C24 Fe2 C21 C22 -80.0(6) . . . . ? C34 Fe2 C21 C22 -166.1(12) . . . . ? C33 Fe2 C21 C22 48.4(12) . . . . ? C35 Fe2 C21 C22 164.1(5) . . . . ? C23 Fe2 C21 B1 -154.2(9) . . . . ? C32 Fe2 C21 B1 -36.7(9) . . . . ? C25 Fe2 C21 B1 124.8(10) . . . . ? C31 Fe2 C21 B1 5.2(9) . . . . ? C24 Fe2 C21 B1 162.5(9) . . . . ? C22 Fe2 C21 B1 -117.6(9) . . . . ? C34 Fe2 C21 B1 76.4(15) . . . . ? C33 Fe2 C21 B1 -69.2(13) . . . . ? C35 Fe2 C21 B1 46.6(9) . . . . ? C25 C21 C22 C23 0.2(10) . . . . ? B1 C21 C22 C23 -171.1(8) . . . . ? Fe2 C21 C22 C23 58.2(6) . . . . ? C25 C21 C22 Fe2 -58.0(6) . . . . ? B1 C21 C22 Fe2 130.7(8) . . . . ? C32 Fe2 C22 C23 121.4(6) . . . . ? C25 Fe2 C22 C23 -82.6(6) . . . . ? C31 Fe2 C22 C23 161.9(6) . . . . ? C24 Fe2 C22 C23 -37.6(6) . . . . ? C34 Fe2 C22 C23 47.8(12) . . . . ? C33 Fe2 C22 C23 79.4(6) . . . . ? C35 Fe2 C22 C23 -166.5(11) . . . . ? C21 Fe2 C22 C23 -120.9(7) . . . . ? C23 Fe2 C22 C21 120.9(7) . . . . ? C32 Fe2 C22 C21 -117.6(5) . . . . ? C25 Fe2 C22 C21 38.3(5) . . . . ? C31 Fe2 C22 C21 -77.2(6) . . . . ? C24 Fe2 C22 C21 83.3(6) . . . . ? C34 Fe2 C22 C21 168.8(9) . . . . ? C33 Fe2 C22 C21 -159.7(5) . . . . ? C35 Fe2 C22 C21 -45.6(14) . . . . ? C21 C22 C23 C24 0.8(11) . . . . ? Fe2 C22 C23 C24 60.3(7) . . . . ? C21 C22 C23 Fe2 -59.4(6) . . . . ? C32 Fe2 C23 C24 163.5(5) . . . . ? C25 Fe2 C23 C24 -38.6(5) . . . . ? C31 Fe2 C23 C24 -168.6(10) . . . . ? C22 Fe2 C23 C24 -119.1(8) . . . . ? C34 Fe2 C23 C24 81.1(7) . . . . ? C33 Fe2 C23 C24 122.5(6) . . . . ? C35 Fe2 C23 C24 50.1(12) . . . . ? C21 Fe2 C23 C24 -82.0(6) . . . . ? C32 Fe2 C23 C22 -77.5(6) . . . . ? C25 Fe2 C23 C22 80.5(5) . . . . ? C31 Fe2 C23 C22 -49.5(13) . . . . ? C24 Fe2 C23 C22 119.1(8) . . . . ? C34 Fe2 C23 C22 -159.8(6) . . . . ? C33 Fe2 C23 C22 -118.4(6) . . . . ? C35 Fe2 C23 C22 169.2(9) . . . . ? C21 Fe2 C23 C22 37.1(5) . . . . ? C22 C23 C24 C25 -1.5(11) . . . . ? Fe2 C23 C24 C25 58.7(7) . . . . ? C22 C23 C24 Fe2 -60.3(7) . . . . ? C32 Fe2 C24 C23 -43.5(13) . . . . ? C25 Fe2 C24 C23 118.8(7) . . . . ? C31 Fe2 C24 C23 169.6(9) . . . . ? C22 Fe2 C24 C23 37.9(5) . . . . ? C34 Fe2 C24 C23 -117.5(6) . . . . ? C33 Fe2 C24 C23 -75.8(6) . . . . ? C35 Fe2 C24 C23 -159.0(5) . . . . ? C21 Fe2 C24 C23 82.2(5) . . . . ? C23 Fe2 C24 C25 -118.8(7) . . . . ? C32 Fe2 C24 C25 -162.2(10) . . . . ? C31 Fe2 C24 C25 50.8(11) . . . . ? C22 Fe2 C24 C25 -80.9(5) . . . . ? C34 Fe2 C24 C25 123.7(6) . . . . ? C33 Fe2 C24 C25 165.4(5) . . . . ? C35 Fe2 C24 C25 82.2(6) . . . . ? C21 Fe2 C24 C25 -36.6(5) . . . . ? C22 C21 C25 C24 -1.2(10) . . . . ? B1 C21 C25 C24 169.6(9) . . . . ? Fe2 C21 C25 C24 -59.2(6) . . . . ? C22 C21 C25 Fe2 58.1(6) . . . . ? B1 C21 C25 Fe2 -131.2(9) . . . . ? C23 C24 C25 C21 1.7(11) . . . . ? Fe2 C24 C25 C21 60.6(6) . . . . ? C23 C24 C25 Fe2 -58.9(7) . . . . ? C23 Fe2 C25 C21 -82.9(5) . . . . ? C32 Fe2 C25 C21 43.9(12) . . . . ? C31 Fe2 C25 C21 79.3(6) . . . . ? C24 Fe2 C25 C21 -120.6(8) . . . . ? C22 Fe2 C25 C21 -39.0(5) . . . . ? C34 Fe2 C25 C21 162.8(6) . . . . ? C33 Fe2 C25 C21 -162.1(12) . . . . ? C35 Fe2 C25 C21 121.6(5) . . . . ? C23 Fe2 C25 C24 37.6(5) . . . . ? C32 Fe2 C25 C24 164.4(9) . . . . ? C31 Fe2 C25 C24 -160.2(5) . . . . ? C22 Fe2 C25 C24 81.5(6) . . . . ? C34 Fe2 C25 C24 -76.6(7) . . . . ? C33 Fe2 C25 C24 -41.6(15) . . . . ? C35 Fe2 C25 C24 -117.8(6) . . . . ? C21 Fe2 C25 C24 120.6(8) . . . . ? C23 Fe2 C31 C32 -37.5(14) . . . . ? C25 Fe2 C31 C32 -159.3(5) . . . . ? C24 Fe2 C31 C32 163.0(9) . . . . ? C22 Fe2 C31 C32 -74.7(6) . . . . ? C34 Fe2 C31 C32 82.1(6) . . . . ? C33 Fe2 C31 C32 38.2(5) . . . . ? C35 Fe2 C31 C32 120.1(7) . . . . ? C21 Fe2 C31 C32 -117.2(5) . . . . ? C23 Fe2 C31 C35 -157.6(10) . . . . ? C32 Fe2 C31 C35 -120.1(7) . . . . ? C25 Fe2 C31 C35 80.6(6) . . . . ? C24 Fe2 C31 C35 42.9(12) . . . . ? C22 Fe2 C31 C35 165.2(5) . . . . ? C34 Fe2 C31 C35 -38.0(6) . . . . ? C33 Fe2 C31 C35 -81.9(6) . . . . ? C21 Fe2 C31 C35 122.7(5) . . . . ? C35 C31 C32 C33 -0.9(11) . . . . ? Fe2 C31 C32 C33 -60.6(7) . . . . ? C35 C31 C32 Fe2 59.7(7) . . . . ? C23 Fe2 C32 C31 165.8(5) . . . . ? C25 Fe2 C32 C31 49.3(12) . . . . ? C24 Fe2 C32 C31 -161.8(9) . . . . ? C22 Fe2 C32 C31 124.0(5) . . . . ? C34 Fe2 C32 C31 -80.4(6) . . . . ? C33 Fe2 C32 C31 -118.3(8) . . . . ? C35 Fe2 C32 C31 -37.1(5) . . . . ? C21 Fe2 C32 C31 81.0(6) . . . . ? C23 Fe2 C32 C33 -75.8(7) . . . . ? C25 Fe2 C32 C33 167.7(9) . . . . ? C31 Fe2 C32 C33 118.3(8) . . . . ? C24 Fe2 C32 C33 -43.5(13) . . . . ? C22 Fe2 C32 C33 -117.7(6) . . . . ? C34 Fe2 C32 C33 38.0(7) . . . . ? C35 Fe2 C32 C33 81.2(7) . . . . ? C21 Fe2 C32 C33 -160.7(6) . . . . ? C31 C32 C33 C34 0.6(12) . . . . ? Fe2 C32 C33 C34 -59.8(7) . . . . ? C31 C32 C33 Fe2 60.4(7) . . . . ? C23 Fe2 C33 C32 122.4(6) . . . . ? C25 Fe2 C33 C32 -164.6(12) . . . . ? C31 Fe2 C33 C32 -37.8(6) . . . . ? C24 Fe2 C33 C32 163.5(6) . . . . ? C22 Fe2 C33 C32 80.4(7) . . . . ? C34 Fe2 C33 C32 -118.4(10) . . . . ? C35 Fe2 C33 C32 -81.5(7) . . . . ? C21 Fe2 C33 C32 45.3(13) . . . . ? C23 Fe2 C33 C34 -119.2(7) . . . . ? C32 Fe2 C33 C34 118.4(10) . . . . ? C25 Fe2 C33 C34 -46.2(16) . . . . ? C31 Fe2 C33 C34 80.6(7) . . . . ? C24 Fe2 C33 C34 -78.2(8) . . . . ? C22 Fe2 C33 C34 -161.2(7) . . . . ? C35 Fe2 C33 C34 36.9(6) . . . . ? C21 Fe2 C33 C34 163.7(9) . . . . ? C32 C33 C34 C35 -0.1(12) . . . . ? Fe2 C33 C34 C35 -59.5(8) . . . . ? C32 C33 C34 Fe2 59.4(7) . . . . ? C23 Fe2 C34 C35 -161.6(6) . . . . ? C32 Fe2 C34 C35 81.9(6) . . . . ? C25 Fe2 C34 C35 -76.3(7) . . . . ? C31 Fe2 C34 C35 38.4(6) . . . . ? C24 Fe2 C34 C35 -119.2(6) . . . . ? C22 Fe2 C34 C35 163.9(9) . . . . ? C33 Fe2 C34 C35 119.9(9) . . . . ? C21 Fe2 C34 C35 -39.7(15) . . . . ? C23 Fe2 C34 C33 78.5(7) . . . . ? C32 Fe2 C34 C33 -38.1(6) . . . . ? C25 Fe2 C34 C33 163.7(6) . . . . ? C31 Fe2 C34 C33 -81.6(7) . . . . ? C24 Fe2 C34 C33 120.9(7) . . . . ? C22 Fe2 C34 C33 44.0(13) . . . . ? C35 Fe2 C34 C33 -119.9(9) . . . . ? C21 Fe2 C34 C33 -159.6(11) . . . . ? C33 C34 C35 C31 -0.4(12) . . . . ? Fe2 C34 C35 C31 -59.8(7) . . . . ? C33 C34 C35 Fe2 59.4(8) . . . . ? C32 C31 C35 C34 0.9(11) . . . . ? Fe2 C31 C35 C34 60.2(8) . . . . ? C32 C31 C35 Fe2 -59.4(7) . . . . ? C23 Fe2 C35 C34 43.2(12) . . . . ? C32 Fe2 C35 C34 -81.0(6) . . . . ? C25 Fe2 C35 C34 123.4(6) . . . . ? C31 Fe2 C35 C34 -117.9(8) . . . . ? C24 Fe2 C35 C34 79.4(7) . . . . ? C22 Fe2 C35 C34 -159.5(11) . . . . ? C33 Fe2 C35 C34 -37.2(6) . . . . ? C21 Fe2 C35 C34 165.6(6) . . . . ? C23 Fe2 C35 C31 161.1(9) . . . . ? C32 Fe2 C35 C31 36.9(5) . . . . ? C25 Fe2 C35 C31 -118.7(6) . . . . ? C24 Fe2 C35 C31 -162.8(6) . . . . ? C22 Fe2 C35 C31 -41.7(14) . . . . ? C34 Fe2 C35 C31 117.9(8) . . . . ? C33 Fe2 C35 C31 80.6(6) . . . . ? C21 Fe2 C35 C31 -76.6(6) . . . . ? C21 B1 C41 C46 -167.8(7) . . . . ? C11 B1 C41 C46 70.0(10) . . . . ? C51 B1 C41 C46 -48.6(11) . . . . ? C21 B1 C41 C42 14.4(11) . . . . ? C11 B1 C41 C42 -107.7(9) . . . . ? C51 B1 C41 C42 133.6(8) . . . . ? C46 C41 C42 C43 -0.4(13) . . . . ? B1 C41 C42 C43 177.6(9) . . . . ? C41 C42 C43 C44 0.3(16) . . . . ? C42 C43 C44 C45 -0.4(16) . . . . ? C43 C44 C45 C46 0.6(15) . . . . ? C44 C45 C46 C41 -0.8(15) . . . . ? C42 C41 C46 C45 0.6(13) . . . . ? B1 C41 C46 C45 -177.3(9) . . . . ? C21 B1 C51 C56 81.5(9) . . . . ? C11 B1 C51 C56 -156.4(7) . . . . ? C41 B1 C51 C56 -36.1(10) . . . . ? C21 B1 C51 C52 -95.3(9) . . . . ? C11 B1 C51 C52 26.7(10) . . . . ? C41 B1 C51 C52 147.0(8) . . . . ? C56 C51 C52 C53 -2.2(13) . . . . ? B1 C51 C52 C53 174.8(9) . . . . ? C51 C52 C53 C54 0.0(16) . . . . ? C52 C53 C54 C55 1.2(16) . . . . ? C53 C54 C55 C56 -0.1(15) . . . . ? C52 C51 C56 C55 3.3(12) . . . . ? B1 C51 C56 C55 -173.7(8) . . . . ? C54 C55 C56 C51 -2.3(14) . . . . ? O1' Li1 O1 C1 0.0(17) . . . . ? O1' Li1 O1 C1 66.3(16) 8_565 . . . ? O3 Li1 O1 C1 171(10) 8_565 . . . ? O3 Li1 O1 C1 -81.5(18) . . . . ? O1 Li1 O1 C1 103.3(15) 8_565 . . . ? O3' Li1 O1 C1 -179.0(16) 8_565 . . . ? O3' Li1 O1 C1 -114.5(17) . . . . ? O2' Li1 O1 C1 24(2) 8_565 . . . ? O2' Li1 O1 C1 -39.6(17) . . . . ? O4' Li1 O1 C1 139.3(16) 8_565 . . . ? O4' Li1 O1 C1 -153(2) . . . . ? O1' Li1 O1 C8 132(2) . . . . ? O1' Li1 O1 C8 -162.1(19) 8_565 . . . ? O3 Li1 O1 C8 -57(11) 8_565 . . . ? O3 Li1 O1 C8 50(2) . . . . ? O1 Li1 O1 C8 -125.0(18) 8_565 . . . ? O3' Li1 O1 C8 -47(2) 8_565 . . . ? O3' Li1 O1 C8 17(2) . . . . ? O2' Li1 O1 C8 155(2) 8_565 . . . ? O2' Li1 O1 C8 92(2) . . . . ? O4' Li1 O1 C8 -89.1(19) 8_565 . . . ? O4' Li1 O1 C8 -22(2) . . . . ? O1' Li1 O2 C3 -152(2) . . . . ? O1' Li1 O2 C3 143.9(16) 8_565 . . . ? O3 Li1 O2 C3 45.6(17) 8_565 . . . ? O3 Li1 O2 C3 -15.1(16) . . . . ? O1 Li1 O2 C3 -133.5(17) . . . . ? O1 Li1 O2 C3 168.9(15) 8_565 . . . ? O3' Li1 O2 C3 27(2) 8_565 . . . ? O3' Li1 O2 C3 -36.0(18) . . . . ? O2' Li1 O2 C3 70.6(15) 8_565 . . . ? O2' Li1 O2 C3 9.1(16) . . . . ? O4' Li1 O2 C3 -173.9(17) 8_565 . . . ? O4' Li1 O2 C3 -108.3(17) . . . . ? O1' Li1 O2 C2 -31.6(19) . . . . ? O1' Li1 O2 C2 -95.7(19) 8_565 . . . ? O3 Li1 O2 C2 165.9(18) 8_565 . . . ? O3 Li1 O2 C2 105.2(19) . . . . ? O1 Li1 O2 C2 -13.2(18) . . . . ? O1 Li1 O2 C2 -70.7(19) 8_565 . . . ? O3' Li1 O2 C2 147(2) 8_565 . . . ? O3' Li1 O2 C2 84.4(19) . . . . ? O2' Li1 O2 C2 -169.0(18) 8_565 . . . ? O2' Li1 O2 C2 130(2) . . . . ? O4' Li1 O2 C2 -54(2) 8_565 . . . ? O4' Li1 O2 C2 12(2) . . . . ? O1' Li1 O3 C4 14.1(19) . . . . ? O1' Li1 O3 C4 -52(2) 8_565 . . . ? O3 Li1 O3 C4 -132.9(13) 8_565 . . . ? O1 Li1 O3 C4 52.1(19) . . . . ? O1 Li1 O3 C4 118(10) 8_565 . . . ? O3' Li1 O3 C4 -166.6(15) 8_565 . . . ? O3' Li1 O3 C4 129.2(19) . . . . ? O2' Li1 O3 C4 -92.2(16) 8_565 . . . ? O2' Li1 O3 C4 -32.4(14) . . . . ? O4' Li1 O3 C4 150.2(16) 8_565 . . . ? O4' Li1 O3 C4 86.6(17) . . . . ? O1' Li1 O3 C5 -115.4(17) . . . . ? O1' Li1 O3 C5 178.6(19) 8_565 . . . ? O3 Li1 O3 C5 97.6(16) 8_565 . . . ? O1 Li1 O3 C5 -77.4(18) . . . . ? O1 Li1 O3 C5 -11(11) 8_565 . . . ? O3' Li1 O3 C5 63.9(16) 8_565 . . . ? O3' Li1 O3 C5 -0.3(17) . . . . ? O2' Li1 O3 C5 138.3(17) 8_565 . . . ? O2' Li1 O3 C5 -161.9(19) . . . . ? O4' Li1 O3 C5 21(2) 8_565 . . . ? O4' Li1 O3 C5 -42.9(17) . . . . ? O1' Li1 O4 C6 92.1(19) . . . . ? O1' Li1 O4 C6 158.9(18) 8_565 . . . ? O3 Li1 O4 C6 -68.2(19) 8_565 . . . ? O3 Li1 O4 C6 -5.9(17) . . . . ? O1 Li1 O4 C6 115.6(18) . . . . ? O1 Li1 O4 C6 174.8(17) 8_565 . . . ? O3' Li1 O4 C6 -87.7(18) 8_565 . . . ? O3' Li1 O4 C6 -22.3(16) . . . . ? O2' Li1 O4 C6 -47(3) 8_565 . . . ? O2' Li1 O4 C6 18(2) . . . . ? O4' Li1 O4 C6 -160.7(18) 8_565 . . . ? O4' Li1 O4 C6 130(2) . . . . ? O1' Li1 O4 C7 -39(2) . . . . ? O1' Li1 O4 C7 28(2) 8_565 . . . ? O3 Li1 O4 C7 161.0(18) 8_565 . . . ? O3 Li1 O4 C7 -136.7(19) . . . . ? O1 Li1 O4 C7 -15.1(18) . . . . ? O1 Li1 O4 C7 44.1(19) 8_565 . . . ? O3' Li1 O4 C7 141.5(19) 8_565 . . . ? O3' Li1 O4 C7 -153(2) . . . . ? O2' Li1 O4 C7 -177.9(19) 8_565 . . . ? O2' Li1 O4 C7 -112.5(19) . . . . ? O4' Li1 O4 C7 68.6(18) 8_565 . . . ? O4' Li1 O4 C7 -1.0(18) . . . . ? C8 O1 C1 C2 -78(3) . . . . ? Li1 O1 C1 C2 52(3) . . . . ? O1 C1 C2 O2 -67(3) . . . . ? C3 O2 C2 C1 172(3) . . . . ? Li1 O2 C2 C1 48(3) . . . . ? C2 O2 C3 C4 -84(3) . . . . ? Li1 O2 C3 C4 34(2) . . . . ? C5 O3 C4 O2' 165(2) . . . . ? Li1 O3 C4 O2' 37.7(16) . . . . ? C5 O3 C4 C3 159(2) . . . . ? Li1 O3 C4 C3 32(2) . . . . ? C5 O3 C4 C4' -27(2) . . . . ? Li1 O3 C4 C4' -154(3) . . . . ? O2 C3 C4 O3 -44(2) . . . . ? O2 C3 C4 O2' -51.9(17) . . . . ? O2 C3 C4 C4' -50(4) . . . . ? C4 O3 C5 C6 -81(3) . . . . ? Li1 O3 C5 C6 51(3) . . . . ? O3 C5 C6 O4 -58(4) . . . . ? C7 O4 C6 C5 164(3) . . . . ? Li1 O4 C6 C5 36(3) . . . . ? C6 O4 C7 C8 -88(4) . . . . ? Li1 O4 C7 C8 41(3) . . . . ? O4 C7 C8 O1 -53(4) . . . . ? C1 O1 C8 C7 167(3) . . . . ? Li1 O1 C8 C7 37(4) . . . . ? O1' Li1 O1' C1' 126.3(18) 8_565 . . . ? O3 Li1 O1' C1' 51(3) 8_565 . . . ? O3 Li1 O1' C1' -21(2) . . . . ? O1 Li1 O1' C1' -130(2) . . . . ? O1 Li1 O1' C1' 163.3(19) 8_565 . . . ? O3' Li1 O1' C1' -81(100) 8_565 . . . ? O3' Li1 O1' C1' -54(2) . . . . ? O2' Li1 O1' C1' 64(2) 8_565 . . . ? O2' Li1 O1' C1' 8.6(19) . . . . ? O4' Li1 O1' C1' -173.1(18) 8_565 . . . ? O4' Li1 O1' C1' -114.1(19) . . . . ? O1' Li1 O1' C8' -102(2) 8_565 . . . ? O3 Li1 O1' C8' -178(2) 8_565 . . . ? O3 Li1 O1' C8' 110(2) . . . . ? O1 Li1 O1' C8' 1(2) . . . . ? O1 Li1 O1' C8' -65.2(19) 8_565 . . . ? O3' Li1 O1' C8' 51(100) 8_565 . . . ? O3' Li1 O1' C8' 77(2) . . . . ? O2' Li1 O1' C8' -164(2) 8_565 . . . ? O2' Li1 O1' C8' 140(2) . . . . ? O4' Li1 O1' C8' -42(2) 8_565 . . . ? O4' Li1 O1' C8' 17(2) . . . . ? O3 C4 O2' C2' -151(2) . . . . ? C3 C4 O2' C2' 21(2) . . . . ? C4' C4 O2' C2' -158(2) . . . . ? O3 C4 O2' Li1 -35.1(14) . . . . ? C3 C4 O2' Li1 137(2) . . . . ? C4' C4 O2' Li1 -42(2) . . . . ? O1' Li1 O2' C4 -102.3(15) . . . . ? O1' Li1 O2' C4 -161.7(13) 8_565 . . . ? O3 Li1 O2' C4 99.3(14) 8_565 . . . ? O3 Li1 O2' C4 29.2(13) . . . . ? O1 Li1 O2' C4 -78.2(16) . . . . ? O1 Li1 O2' C4 -146.9(15) 8_565 . . . ? O3' Li1 O2' C4 76.8(15) 8_565 . . . ? O3' Li1 O2' C4 18.8(14) . . . . ? O2' Li1 O2' C4 138.1(12) 8_565 . . . ? O4' Li1 O2' C4 139(37) 8_565 . . . ? O4' Li1 O2' C4 -41.9(18) . . . . ? O1' Li1 O2' C2' 16.5(18) . . . . ? O1' Li1 O2' C2' -43.0(19) 8_565 . . . ? O3 Li1 O2' C2' -142.0(19) 8_565 . . . ? O3 Li1 O2' C2' 148(2) . . . . ? O1 Li1 O2' C2' 40.6(19) . . . . ? O1 Li1 O2' C2' -28(2) 8_565 . . . ? O3' Li1 O2' C2' -164.4(18) 8_565 . . . ? O3' Li1 O2' C2' 137.5(19) . . . . ? O2' Li1 O2' C2' -103.1(17) 8_565 . . . ? O4' Li1 O2' C2' -102(37) 8_565 . . . ? O4' Li1 O2' C2' 77(2) . . . . ? O1' Li1 O3' C4' 75(2) . . . . ? O1' Li1 O3' C4' -132(100) 8_565 . . . ? O3 Li1 O3' C4' -72.5(17) 8_565 . . . ? O3 Li1 O3' C4' 0.8(19) . . . . ? O1 Li1 O3' C4' 112.3(19) . . . . ? O1 Li1 O3' C4' 179.3(18) 8_565 . . . ? O3' Li1 O3' C4' -105.1(17) 8_565 . . . ? O2' Li1 O3' C4' -42.8(19) 8_565 . . . ? O2' Li1 O3' C4' 13.3(18) . . . . ? O4' Li1 O3' C4' -165.1(18) 8_565 . . . ? O4' Li1 O3' C4' 135.5(19) . . . . ? O1' Li1 O3' C5' -46(3) . . . . ? O1' Li1 O3' C5' 107(100) 8_565 . . . ? O3 Li1 O3' C5' 166(2) 8_565 . . . ? O3 Li1 O3' C5' -121(3) . . . . ? O1 Li1 O3' C5' -9(2) . . . . ? O1 Li1 O3' C5' 58(3) 8_565 . . . ? O3' Li1 O3' C5' 133(2) 8_565 . . . ? O2' Li1 O3' C5' -164(2) 8_565 . . . ? O2' Li1 O3' C5' -108(2) . . . . ? O4' Li1 O3' C5' 73(2) 8_565 . . . ? O4' Li1 O3' C5' 14(2) . . . . ? O1' Li1 O4' C6' 134(2) . . . . ? O1' Li1 O4' C6' -168(2) 8_565 . . . ? O3 Li1 O4' C6' -34(3) 8_565 . . . ? O3 Li1 O4' C6' 34(2) . . . . ? O1 Li1 O4' C6' 150(3) . . . . ? O1 Li1 O4' C6' -143(2) 8_565 . . . ? O3' Li1 O4' C6' -46(2) 8_565 . . . ? O3' Li1 O4' C6' 11(2) . . . . ? O2' Li1 O4' C6' 74(38) 8_565 . . . ? O2' Li1 O4' C6' 73(2) . . . . ? O4' Li1 O4' C6' -107(2) 8_565 . . . ? O1' Li1 O4' C7' 4.6(17) . . . . ? O1' Li1 O4' C7' 63.0(19) 8_565 . . . ? O3 Li1 O4' C7' -163.0(17) 8_565 . . . ? O3 Li1 O4' C7' -94.8(18) . . . . ? O1 Li1 O4' C7' 21.4(16) . . . . ? O1 Li1 O4' C7' 87.9(17) 8_565 . . . ? O3' Li1 O4' C7' -174.9(16) 8_565 . . . ? O3' Li1 O4' C7' -117.9(18) . . . . ? O2' Li1 O4' C7' -55(38) 8_565 . . . ? O2' Li1 O4' C7' -56(2) . . . . ? O4' Li1 O4' C7' 123.9(16) 8_565 . . . ? C8' O1' C1' C2' -161(3) . . . . ? Li1 O1' C1' C2' -35(3) . . . . ? O1' C1' C2' O2' 55(4) . . . . ? C4 O2' C2' C1' 73(4) . . . . ? Li1 O2' C2' C1' -47(4) . . . . ? C5' O3' C4' C4 83(3) . . . . ? Li1 O3' C4' C4 -39(3) . . . . ? O3 C4 C4' O3' 42.9(18) . . . . ? O2' C4 C4' O3' 55(3) . . . . ? C3 C4 C4' O3' 54(4) . . . . ? C4' O3' C5' C6' -169(4) . . . . ? Li1 O3' C5' C6' -44(5) . . . . ? O3' C5' C6' O4' 57(5) . . . . ? C7' O4' C6' C5' 89(4) . . . . ? Li1 O4' C6' C5' -41(4) . . . . ? C6' O4' C7' C8' -159(3) . . . . ? Li1 O4' C7' C8' -30(3) . . . . ? O4' C7' C8' O1' 54(4) . . . . ? C1' O1' C8' C7' 84(4) . . . . ? Li1 O1' C8' C7' -48(4) . . . . ? C62 O61 C62 C63 17(10) 8_565 . . . ? O61 C62 C63 C63 -11(7) . . . 8_565 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.718 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.101 # Attachment 'Compd3.cif' data_wa721 _database_code_depnum_ccdc_archive 'CCDC 699649' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H19 B Fe' _chemical_formula_weight 350.03 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M 'P 43' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 11.2142(7) _cell_length_b 11.2142(7) _cell_length_c 13.5550(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1704.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 19752 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.8 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.364 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 728 _exptl_absorpt_coefficient_mu 0.883 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8161 _exptl_absorpt_correction_T_max 0.9572 _exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 21782 _diffrn_reflns_av_R_equivalents 0.0716 _diffrn_reflns_av_sigmaI/netI 0.0613 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.51 _diffrn_reflns_theta_max 25.69 _reflns_number_total 3214 _reflns_number_gt 2966 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0688P)^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 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 0.00(2) _refine_ls_number_reflns 3214 _refine_ls_number_parameters 217 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0433 _refine_ls_wR_factor_ref 0.1069 _refine_ls_wR_factor_gt 0.1033 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.72959(4) 0.75500(4) 0.61649(4) 0.03433(15) Uani 1 1 d . . . B1 B 0.8113(3) 0.7611(3) 0.4051(3) 0.0337(8) Uani 1 1 d . . . C1 C 0.8605(3) 0.7629(3) 0.5114(2) 0.0353(7) Uani 1 1 d . . . C2 C 0.8662(4) 0.8646(3) 0.5770(3) 0.0396(8) Uani 1 1 d . . . H2 H 0.8590 0.9457 0.5574 0.048 Uiso 1 1 calc R . . C3 C 0.8842(4) 0.8244(4) 0.6756(3) 0.0444(9) Uani 1 1 d . . . H3 H 0.8903 0.8735 0.7324 0.053 Uiso 1 1 calc R . . C4 C 0.8916(4) 0.6974(4) 0.6739(3) 0.0447(9) Uani 1 1 d . . . H4 H 0.9039 0.6473 0.7295 0.054 Uiso 1 1 calc R . . C5 C 0.8774(3) 0.6587(3) 0.5748(3) 0.0386(8) Uani 1 1 d . . . H5 H 0.8787 0.5781 0.5532 0.046 Uiso 1 1 calc R . . C11 C 0.5650(3) 0.7445(4) 0.5492(3) 0.0502(10) Uani 1 1 d . . . H11 H 0.5510 0.7347 0.4806 0.060 Uiso 1 1 calc R . . C12 C 0.5773(3) 0.8557(4) 0.5991(3) 0.0521(10) Uani 1 1 d . . . H12 H 0.5730 0.9327 0.5703 0.063 Uiso 1 1 calc R . . C13 C 0.5973(4) 0.8289(4) 0.7013(4) 0.0572(11) Uani 1 1 d . . . H13 H 0.6093 0.8856 0.7524 0.069 Uiso 1 1 calc R . . C14 C 0.5962(4) 0.7035(4) 0.7131(3) 0.0517(10) Uani 1 1 d . . . H14 H 0.6064 0.6615 0.7733 0.062 Uiso 1 1 calc R . . C15 C 0.5770(3) 0.6512(3) 0.6184(3) 0.0461(8) Uani 1 1 d . . . H15 H 0.5730 0.5683 0.6044 0.055 Uiso 1 1 calc R . . C21 C 0.7846(3) 0.8790(3) 0.3454(2) 0.0351(7) Uani 1 1 d . . . C22 C 0.6934(3) 0.8767(3) 0.2738(3) 0.0402(8) Uani 1 1 d . . . H22 H 0.6485 0.8056 0.2651 0.048 Uiso 1 1 calc R . . C23 C 0.6674(4) 0.9756(4) 0.2155(3) 0.0486(9) Uani 1 1 d . . . H23 H 0.6040 0.9720 0.1691 0.058 Uiso 1 1 calc R . . C24 C 0.7333(4) 1.0785(4) 0.2250(3) 0.0521(10) Uani 1 1 d . . . H24 H 0.7164 1.1455 0.1844 0.063 Uiso 1 1 calc R . . C25 C 0.8238(4) 1.0840(3) 0.2937(3) 0.0471(9) Uani 1 1 d . . . H25 H 0.8692 1.1550 0.3004 0.057 Uiso 1 1 calc R . . C26 C 0.8492(3) 0.9862(3) 0.3533(2) 0.0365(7) Uani 1 1 d . . . H26 H 0.9116 0.9919 0.4005 0.044 Uiso 1 1 calc R . . C31 C 0.7882(3) 0.6394(3) 0.3494(2) 0.0364(7) Uani 1 1 d . . . C32 C 0.7208(4) 0.5433(3) 0.3840(3) 0.0462(9) Uani 1 1 d . . . H32 H 0.6845 0.5489 0.4472 0.055 Uiso 1 1 calc R . . C33 C 0.7050(5) 0.4399(4) 0.3292(3) 0.0607(12) Uani 1 1 d . . . H33 H 0.6571 0.3768 0.3540 0.073 Uiso 1 1 calc R . . C34 C 0.7605(6) 0.4297(4) 0.2370(3) 0.0680(15) Uani 1 1 d . . . H34 H 0.7517 0.3588 0.1993 0.082 Uiso 1 1 calc R . . C35 C 0.8278(5) 0.5228(4) 0.2011(3) 0.0564(11) Uani 1 1 d . . . H35 H 0.8661 0.5158 0.1389 0.068 Uiso 1 1 calc R . . C36 C 0.8398(4) 0.6268(3) 0.2558(3) 0.0419(8) Uani 1 1 d . . . H36 H 0.8842 0.6913 0.2290 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 0.0403(3) 0.0340(2) 0.0287(2) -0.00050(17) 0.0025(3) 0.0008(2) B1 0.0332(18) 0.0351(19) 0.0327(18) -0.0016(14) 0.0058(14) 0.0000(15) C1 0.0391(18) 0.0349(17) 0.0319(16) -0.0022(13) -0.0006(13) 0.0005(14) C2 0.050(2) 0.0343(18) 0.0346(17) -0.0041(13) -0.0037(15) -0.0024(15) C3 0.054(2) 0.046(2) 0.0335(18) -0.0070(15) -0.0079(16) -0.0047(18) C4 0.048(2) 0.051(2) 0.0352(19) 0.0045(16) -0.0109(15) 0.0006(17) C5 0.044(2) 0.0344(18) 0.0375(17) -0.0008(14) -0.0035(15) 0.0014(16) C11 0.0326(19) 0.062(3) 0.056(2) 0.0087(19) 0.0010(16) -0.0008(18) C12 0.045(2) 0.050(2) 0.062(3) 0.0110(19) 0.0159(18) 0.0112(17) C13 0.063(3) 0.051(2) 0.057(3) -0.0030(19) 0.024(2) 0.004(2) C14 0.059(3) 0.050(2) 0.046(2) 0.0051(18) 0.0180(19) -0.0029(18) C15 0.0410(18) 0.0474(19) 0.050(2) -0.0001(19) 0.0023(19) -0.0035(15) C21 0.0359(16) 0.0365(17) 0.0330(17) -0.0032(12) 0.0033(13) 0.0019(13) C22 0.0404(19) 0.0366(18) 0.0434(19) -0.0021(15) -0.0023(15) 0.0036(15) C23 0.052(2) 0.046(2) 0.048(2) 0.0059(18) -0.0050(17) 0.0094(18) C24 0.068(3) 0.039(2) 0.049(2) 0.0084(16) 0.0015(19) 0.0072(19) C25 0.059(2) 0.0330(19) 0.050(2) -0.0042(16) 0.0140(18) -0.0030(18) C26 0.0404(16) 0.0376(16) 0.0315(16) -0.0030(14) 0.0072(14) -0.0006(13) C31 0.0430(17) 0.0381(17) 0.0280(16) -0.0011(12) -0.0066(13) 0.0030(14) C32 0.062(2) 0.0431(19) 0.0330(18) 0.0043(14) -0.0056(16) -0.0056(17) C33 0.090(4) 0.038(2) 0.054(3) 0.0068(17) -0.020(2) -0.012(2) C34 0.120(4) 0.040(2) 0.043(2) -0.0078(17) -0.028(3) 0.007(2) C35 0.088(3) 0.050(2) 0.0319(18) -0.0060(17) -0.010(2) 0.014(2) C36 0.052(2) 0.0428(19) 0.0313(17) -0.0017(14) -0.0046(15) 0.0038(16) _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 C2 2.036(4) . ? Fe1 C1 2.048(3) . ? Fe1 C5 2.057(4) . ? Fe1 C13 2.052(4) . ? Fe1 C3 2.062(4) . ? Fe1 C12 2.061(4) . ? Fe1 C11 2.062(4) . ? Fe1 C15 2.069(4) . ? Fe1 C14 2.070(4) . ? Fe1 C4 2.079(4) . ? B1 C1 1.542(5) . ? B1 C21 1.579(5) . ? B1 C31 1.581(5) . ? C1 C2 1.448(5) . ? C1 C5 1.464(5) . ? C2 C3 1.424(5) . ? C2 H2 0.9500 . ? C3 C4 1.426(6) . ? C3 H3 0.9500 . ? C4 C5 1.420(5) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C11 C15 1.411(6) . ? C11 C12 1.425(6) . ? C11 H11 0.9500 . ? C12 C13 1.436(7) . ? C12 H12 0.9500 . ? C13 C14 1.415(6) . ? C13 H13 0.9500 . ? C14 C15 1.427(6) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C21 C26 1.407(5) . ? C21 C22 1.409(5) . ? C22 C23 1.393(5) . ? C22 H22 0.9500 . ? C23 C24 1.377(6) . ? C23 H23 0.9500 . ? C24 C25 1.379(6) . ? C24 H24 0.9500 . ? C25 C26 1.392(6) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C32 1.398(5) . ? C31 C36 1.402(5) . ? C32 C33 1.388(6) . ? C32 H32 0.9500 . ? C33 C34 1.401(7) . ? C33 H33 0.9500 . ? C34 C35 1.376(7) . ? C34 H34 0.9500 . ? C35 C36 1.389(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? 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 C2 Fe1 C1 41.55(13) . . ? C2 Fe1 C5 68.83(15) . . ? C1 Fe1 C5 41.78(14) . . ? C2 Fe1 C13 116.57(17) . . ? C1 Fe1 C13 152.97(16) . . ? C5 Fe1 C13 161.50(17) . . ? C2 Fe1 C3 40.67(15) . . ? C1 Fe1 C3 69.58(15) . . ? C5 Fe1 C3 68.11(15) . . ? C13 Fe1 C3 103.76(19) . . ? C2 Fe1 C12 105.23(17) . . ? C1 Fe1 C12 119.39(15) . . ? C5 Fe1 C12 157.50(16) . . ? C13 Fe1 C12 40.86(19) . . ? C3 Fe1 C12 122.32(17) . . ? C2 Fe1 C11 126.29(16) . . ? C1 Fe1 C11 109.66(15) . . ? C5 Fe1 C11 124.74(16) . . ? C13 Fe1 C11 67.9(2) . . ? C3 Fe1 C11 161.06(17) . . ? C12 Fe1 C11 40.43(18) . . ? C2 Fe1 C15 164.81(16) . . ? C1 Fe1 C15 128.74(16) . . ? C5 Fe1 C15 111.99(15) . . ? C13 Fe1 C15 67.81(18) . . ? C3 Fe1 C15 154.48(16) . . ? C12 Fe1 C15 67.91(16) . . ? C11 Fe1 C15 39.94(16) . . ? C2 Fe1 C14 151.45(16) . . ? C1 Fe1 C14 165.98(15) . . ? C5 Fe1 C14 127.54(16) . . ? C13 Fe1 C14 40.16(18) . . ? C3 Fe1 C14 117.86(18) . . ? C12 Fe1 C14 68.05(17) . . ? C11 Fe1 C14 67.47(18) . . ? C15 Fe1 C14 40.33(17) . . ? C2 Fe1 C4 68.20(16) . . ? C1 Fe1 C4 69.37(15) . . ? C5 Fe1 C4 40.16(15) . . ? C13 Fe1 C4 123.2(2) . . ? C3 Fe1 C4 40.29(16) . . ? C12 Fe1 C4 159.57(17) . . ? C11 Fe1 C4 158.41(17) . . ? C15 Fe1 C4 122.90(16) . . ? C14 Fe1 C4 107.94(18) . . ? C1 B1 C21 122.4(3) . . ? C1 B1 C31 121.1(3) . . ? C21 B1 C31 116.5(3) . . ? C2 C1 C5 105.2(3) . . ? C2 C1 B1 126.9(3) . . ? C5 C1 B1 125.8(3) . . ? C2 C1 Fe1 68.8(2) . . ? C5 C1 Fe1 69.46(19) . . ? B1 C1 Fe1 113.2(2) . . ? C3 C2 C1 109.4(3) . . ? C3 C2 Fe1 70.7(2) . . ? C1 C2 Fe1 69.7(2) . . ? C3 C2 H2 125.3 . . ? C1 C2 H2 125.3 . . ? Fe1 C2 H2 126.0 . . ? C4 C3 C2 108.1(3) . . ? C4 C3 Fe1 70.5(2) . . ? C2 C3 Fe1 68.7(2) . . ? C4 C3 H3 126.0 . . ? C2 C3 H3 126.0 . . ? Fe1 C3 H3 126.4 . . ? C3 C4 C5 108.3(3) . . ? C3 C4 Fe1 69.2(2) . . ? C5 C4 Fe1 69.1(2) . . ? C3 C4 H4 125.9 . . ? C5 C4 H4 125.9 . . ? Fe1 C4 H4 127.4 . . ? C4 C5 C1 109.0(3) . . ? C4 C5 Fe1 70.7(2) . . ? C1 C5 Fe1 68.8(2) . . ? C4 C5 H5 125.5 . . ? C1 C5 H5 125.5 . . ? Fe1 C5 H5 126.6 . . ? C15 C11 C12 108.9(4) . . ? C15 C11 Fe1 70.3(2) . . ? C12 C11 Fe1 69.7(2) . . ? C15 C11 H11 125.6 . . ? C12 C11 H11 125.6 . . ? Fe1 C11 H11 126.0 . . ? C11 C12 C13 106.9(4) . . ? C11 C12 Fe1 69.8(2) . . ? C13 C12 Fe1 69.2(2) . . ? C11 C12 H12 126.6 . . ? C13 C12 H12 126.6 . . ? Fe1 C12 H12 126.0 . . ? C14 C13 C12 108.3(4) . . ? C14 C13 Fe1 70.6(2) . . ? C12 C13 Fe1 69.9(2) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? Fe1 C13 H13 125.2 . . ? C13 C14 C15 108.0(4) . . ? C13 C14 Fe1 69.2(2) . . ? C15 C14 Fe1 69.8(2) . . ? C13 C14 H14 126.0 . . ? C15 C14 H14 126.0 . . ? Fe1 C14 H14 126.5 . . ? C11 C15 C14 107.9(4) . . ? C11 C15 Fe1 69.8(2) . . ? C14 C15 Fe1 69.9(2) . . ? C11 C15 H15 126.0 . . ? C14 C15 H15 126.0 . . ? Fe1 C15 H15 125.9 . . ? C26 C21 C22 116.2(3) . . ? C26 C21 B1 125.3(3) . . ? C22 C21 B1 118.4(3) . . ? C23 C22 C21 121.9(4) . . ? C23 C22 H22 119.1 . . ? C21 C22 H22 119.1 . . ? C24 C23 C22 120.2(4) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C25 119.7(4) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C24 C25 C26 120.5(4) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C25 C26 C21 121.5(3) . . ? C25 C26 H26 119.2 . . ? C21 C26 H26 119.2 . . ? C32 C31 C36 116.7(3) . . ? C32 C31 B1 126.4(3) . . ? C36 C31 B1 116.9(3) . . ? C33 C32 C31 122.2(4) . . ? C33 C32 H32 118.9 . . ? C31 C32 H32 118.9 . . ? C32 C33 C34 119.3(4) . . ? C32 C33 H33 120.4 . . ? C34 C33 H33 120.4 . . ? C35 C34 C33 119.7(4) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 120.1(4) . . ? C34 C35 H35 119.9 . . ? C36 C35 H35 119.9 . . ? C35 C36 C31 121.8(4) . . ? C35 C36 H36 119.1 . . ? C31 C36 H36 119.1 . . ? 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 C21 B1 C1 C2 13.3(6) . . . . ? C31 B1 C1 C2 -168.3(4) . . . . ? C21 B1 C1 C5 174.1(3) . . . . ? C31 B1 C1 C5 -7.5(5) . . . . ? C21 B1 C1 Fe1 93.4(3) . . . . ? C31 B1 C1 Fe1 -88.2(3) . . . . ? C5 Fe1 C1 C2 -116.5(3) . . . . ? C13 Fe1 C1 C2 43.3(5) . . . . ? C3 Fe1 C1 C2 -36.9(2) . . . . ? C12 Fe1 C1 C2 79.6(3) . . . . ? C11 Fe1 C1 C2 123.0(2) . . . . ? C15 Fe1 C1 C2 163.8(2) . . . . ? C14 Fe1 C1 C2 -161.4(7) . . . . ? C4 Fe1 C1 C2 -80.0(2) . . . . ? C2 Fe1 C1 C5 116.5(3) . . . . ? C13 Fe1 C1 C5 159.7(4) . . . . ? C3 Fe1 C1 C5 79.6(2) . . . . ? C12 Fe1 C1 C5 -164.0(2) . . . . ? C11 Fe1 C1 C5 -120.6(2) . . . . ? C15 Fe1 C1 C5 -79.8(2) . . . . ? C14 Fe1 C1 C5 -45.0(8) . . . . ? C4 Fe1 C1 C5 36.5(2) . . . . ? C2 Fe1 C1 B1 -122.3(3) . . . . ? C5 Fe1 C1 B1 121.3(3) . . . . ? C13 Fe1 C1 B1 -79.0(5) . . . . ? C3 Fe1 C1 B1 -159.1(3) . . . . ? C12 Fe1 C1 B1 -42.7(3) . . . . ? C11 Fe1 C1 B1 0.7(3) . . . . ? C15 Fe1 C1 B1 41.5(3) . . . . ? C14 Fe1 C1 B1 76.3(8) . . . . ? C4 Fe1 C1 B1 157.7(3) . . . . ? C5 C1 C2 C3 -0.6(4) . . . . ? B1 C1 C2 C3 163.3(4) . . . . ? Fe1 C1 C2 C3 59.7(3) . . . . ? C5 C1 C2 Fe1 -60.3(2) . . . . ? B1 C1 C2 Fe1 103.7(4) . . . . ? C1 Fe1 C2 C3 -120.4(3) . . . . ? C5 Fe1 C2 C3 -80.6(2) . . . . ? C13 Fe1 C2 C3 80.0(3) . . . . ? C12 Fe1 C2 C3 122.2(2) . . . . ? C11 Fe1 C2 C3 161.1(2) . . . . ? C15 Fe1 C2 C3 -176.7(5) . . . . ? C14 Fe1 C2 C3 50.3(5) . . . . ? C4 Fe1 C2 C3 -37.3(2) . . . . ? C5 Fe1 C2 C1 39.8(2) . . . . ? C13 Fe1 C2 C1 -159.6(2) . . . . ? C3 Fe1 C2 C1 120.4(3) . . . . ? C12 Fe1 C2 C1 -117.4(2) . . . . ? C11 Fe1 C2 C1 -78.5(3) . . . . ? C15 Fe1 C2 C1 -56.3(7) . . . . ? C14 Fe1 C2 C1 170.7(3) . . . . ? C4 Fe1 C2 C1 83.1(2) . . . . ? C1 C2 C3 C4 0.6(5) . . . . ? Fe1 C2 C3 C4 59.7(3) . . . . ? C1 C2 C3 Fe1 -59.1(3) . . . . ? C2 Fe1 C3 C4 -119.4(3) . . . . ? C1 Fe1 C3 C4 -81.8(2) . . . . ? C5 Fe1 C3 C4 -36.9(2) . . . . ? C13 Fe1 C3 C4 125.6(3) . . . . ? C12 Fe1 C3 C4 165.6(2) . . . . ? C11 Fe1 C3 C4 -173.0(5) . . . . ? C15 Fe1 C3 C4 58.6(4) . . . . ? C14 Fe1 C3 C4 85.1(3) . . . . ? C1 Fe1 C3 C2 37.6(2) . . . . ? C5 Fe1 C3 C2 82.5(2) . . . . ? C13 Fe1 C3 C2 -114.9(2) . . . . ? C12 Fe1 C3 C2 -75.0(3) . . . . ? C11 Fe1 C3 C2 -53.6(6) . . . . ? C15 Fe1 C3 C2 178.0(3) . . . . ? C14 Fe1 C3 C2 -155.4(2) . . . . ? C4 Fe1 C3 C2 119.4(3) . . . . ? C2 C3 C4 C5 -0.4(5) . . . . ? Fe1 C3 C4 C5 58.2(3) . . . . ? C2 C3 C4 Fe1 -58.6(3) . . . . ? C2 Fe1 C4 C3 37.7(2) . . . . ? C1 Fe1 C4 C3 82.4(2) . . . . ? C5 Fe1 C4 C3 120.3(3) . . . . ? C13 Fe1 C4 C3 -70.6(3) . . . . ? C12 Fe1 C4 C3 -37.1(6) . . . . ? C11 Fe1 C4 C3 173.9(4) . . . . ? C15 Fe1 C4 C3 -154.0(2) . . . . ? C14 Fe1 C4 C3 -112.2(2) . . . . ? C2 Fe1 C4 C5 -82.6(2) . . . . ? C1 Fe1 C4 C5 -37.9(2) . . . . ? C13 Fe1 C4 C5 169.1(2) . . . . ? C3 Fe1 C4 C5 -120.3(3) . . . . ? C12 Fe1 C4 C5 -157.3(4) . . . . ? C11 Fe1 C4 C5 53.6(5) . . . . ? C15 Fe1 C4 C5 85.7(3) . . . . ? C14 Fe1 C4 C5 127.5(2) . . . . ? C3 C4 C5 C1 0.0(5) . . . . ? Fe1 C4 C5 C1 58.2(3) . . . . ? C3 C4 C5 Fe1 -58.3(3) . . . . ? C2 C1 C5 C4 0.4(4) . . . . ? B1 C1 C5 C4 -163.8(3) . . . . ? Fe1 C1 C5 C4 -59.4(3) . . . . ? C2 C1 C5 Fe1 59.9(2) . . . . ? B1 C1 C5 Fe1 -104.3(3) . . . . ? C2 Fe1 C5 C4 80.9(2) . . . . ? C1 Fe1 C5 C4 120.4(3) . . . . ? C13 Fe1 C5 C4 -29.9(6) . . . . ? C3 Fe1 C5 C4 37.0(2) . . . . ? C12 Fe1 C5 C4 159.4(4) . . . . ? C11 Fe1 C5 C4 -158.9(2) . . . . ? C15 Fe1 C5 C4 -115.5(2) . . . . ? C14 Fe1 C5 C4 -72.0(3) . . . . ? C2 Fe1 C5 C1 -39.5(2) . . . . ? C13 Fe1 C5 C1 -150.3(5) . . . . ? C3 Fe1 C5 C1 -83.4(2) . . . . ? C12 Fe1 C5 C1 39.0(5) . . . . ? C11 Fe1 C5 C1 80.7(3) . . . . ? C15 Fe1 C5 C1 124.1(2) . . . . ? C14 Fe1 C5 C1 167.5(2) . . . . ? C4 Fe1 C5 C1 -120.4(3) . . . . ? C2 Fe1 C11 C15 171.1(2) . . . . ? C1 Fe1 C11 C15 127.5(2) . . . . ? C5 Fe1 C11 C15 83.2(3) . . . . ? C13 Fe1 C11 C15 -81.4(3) . . . . ? C3 Fe1 C11 C15 -148.3(5) . . . . ? C12 Fe1 C11 C15 -119.9(4) . . . . ? C14 Fe1 C11 C15 -37.8(3) . . . . ? C4 Fe1 C11 C15 44.0(5) . . . . ? C2 Fe1 C11 C12 -69.0(3) . . . . ? C1 Fe1 C11 C12 -112.6(2) . . . . ? C5 Fe1 C11 C12 -156.9(2) . . . . ? C13 Fe1 C11 C12 38.5(3) . . . . ? C3 Fe1 C11 C12 -28.4(6) . . . . ? C15 Fe1 C11 C12 119.9(4) . . . . ? C14 Fe1 C11 C12 82.1(3) . . . . ? C4 Fe1 C11 C12 163.9(4) . . . . ? C15 C11 C12 C13 0.0(4) . . . . ? Fe1 C11 C12 C13 -59.6(3) . . . . ? C15 C11 C12 Fe1 59.6(3) . . . . ? C2 Fe1 C12 C11 128.8(2) . . . . ? C1 Fe1 C12 C11 86.2(3) . . . . ? C5 Fe1 C12 C11 57.5(5) . . . . ? C13 Fe1 C12 C11 -118.0(4) . . . . ? C3 Fe1 C12 C11 169.5(2) . . . . ? C15 Fe1 C12 C11 -36.9(3) . . . . ? C14 Fe1 C12 C11 -80.6(3) . . . . ? C4 Fe1 C12 C11 -163.1(4) . . . . ? C2 Fe1 C12 C13 -113.2(3) . . . . ? C1 Fe1 C12 C13 -155.7(3) . . . . ? C5 Fe1 C12 C13 175.5(4) . . . . ? C3 Fe1 C12 C13 -72.5(3) . . . . ? C11 Fe1 C12 C13 118.0(4) . . . . ? C15 Fe1 C12 C13 81.1(3) . . . . ? C14 Fe1 C12 C13 37.5(3) . . . . ? C4 Fe1 C12 C13 -45.0(6) . . . . ? C11 C12 C13 C14 -0.5(5) . . . . ? Fe1 C12 C13 C14 -60.4(3) . . . . ? C11 C12 C13 Fe1 60.0(3) . . . . ? C2 Fe1 C13 C14 -158.5(3) . . . . ? C1 Fe1 C13 C14 171.0(3) . . . . ? C5 Fe1 C13 C14 -55.7(7) . . . . ? C3 Fe1 C13 C14 -117.1(3) . . . . ? C12 Fe1 C13 C14 118.9(4) . . . . ? C11 Fe1 C13 C14 80.8(3) . . . . ? C15 Fe1 C13 C14 37.5(3) . . . . ? C4 Fe1 C13 C14 -78.2(3) . . . . ? C2 Fe1 C13 C12 82.6(3) . . . . ? C1 Fe1 C13 C12 52.0(5) . . . . ? C5 Fe1 C13 C12 -174.6(5) . . . . ? C3 Fe1 C13 C12 123.9(3) . . . . ? C11 Fe1 C13 C12 -38.2(3) . . . . ? C15 Fe1 C13 C12 -81.4(3) . . . . ? C14 Fe1 C13 C12 -118.9(4) . . . . ? C4 Fe1 C13 C12 162.8(3) . . . . ? C12 C13 C14 C15 0.7(5) . . . . ? Fe1 C13 C14 C15 -59.3(3) . . . . ? C12 C13 C14 Fe1 60.0(3) . . . . ? C2 Fe1 C14 C13 43.4(5) . . . . ? C1 Fe1 C14 C13 -162.9(6) . . . . ? C5 Fe1 C14 C13 160.7(3) . . . . ? C3 Fe1 C14 C13 77.9(3) . . . . ? C12 Fe1 C14 C13 -38.1(3) . . . . ? C11 Fe1 C14 C13 -82.0(3) . . . . ? C15 Fe1 C14 C13 -119.4(4) . . . . ? C4 Fe1 C14 C13 120.5(3) . . . . ? C2 Fe1 C14 C15 162.8(3) . . . . ? C1 Fe1 C14 C15 -43.5(8) . . . . ? C5 Fe1 C14 C15 -79.9(3) . . . . ? C13 Fe1 C14 C15 119.4(4) . . . . ? C3 Fe1 C14 C15 -162.7(2) . . . . ? C12 Fe1 C14 C15 81.3(3) . . . . ? C11 Fe1 C14 C15 37.4(2) . . . . ? C4 Fe1 C14 C15 -120.1(2) . . . . ? C12 C11 C15 C14 0.4(4) . . . . ? Fe1 C11 C15 C14 59.7(3) . . . . ? C12 C11 C15 Fe1 -59.3(3) . . . . ? C13 C14 C15 C11 -0.7(5) . . . . ? Fe1 C14 C15 C11 -59.6(3) . . . . ? C13 C14 C15 Fe1 58.9(3) . . . . ? C2 Fe1 C15 C11 -28.3(7) . . . . ? C1 Fe1 C15 C11 -73.4(3) . . . . ? C5 Fe1 C15 C11 -118.4(3) . . . . ? C13 Fe1 C15 C11 81.6(3) . . . . ? C3 Fe1 C15 C11 156.6(4) . . . . ? C12 Fe1 C15 C11 37.3(3) . . . . ? C14 Fe1 C15 C11 119.0(4) . . . . ? C4 Fe1 C15 C11 -162.3(2) . . . . ? C2 Fe1 C15 C14 -147.3(6) . . . . ? C1 Fe1 C15 C14 167.7(2) . . . . ? C5 Fe1 C15 C14 122.7(3) . . . . ? C13 Fe1 C15 C14 -37.4(3) . . . . ? C3 Fe1 C15 C14 37.7(5) . . . . ? C12 Fe1 C15 C14 -81.6(3) . . . . ? C11 Fe1 C15 C14 -119.0(4) . . . . ? C4 Fe1 C15 C14 78.7(3) . . . . ? C1 B1 C21 C26 33.2(5) . . . . ? C31 B1 C21 C26 -145.3(3) . . . . ? C1 B1 C21 C22 -150.6(3) . . . . ? C31 B1 C21 C22 30.9(4) . . . . ? C26 C21 C22 C23 -1.1(5) . . . . ? B1 C21 C22 C23 -177.6(3) . . . . ? C21 C22 C23 C24 1.7(6) . . . . ? C22 C23 C24 C25 -1.1(6) . . . . ? C23 C24 C25 C26 0.1(6) . . . . ? C24 C25 C26 C21 0.4(6) . . . . ? C22 C21 C26 C25 0.1(5) . . . . ? B1 C21 C26 C25 176.3(3) . . . . ? C1 B1 C31 C32 52.8(5) . . . . ? C21 B1 C31 C32 -128.7(4) . . . . ? C1 B1 C31 C36 -127.6(3) . . . . ? C21 B1 C31 C36 50.9(5) . . . . ? C36 C31 C32 C33 0.0(6) . . . . ? B1 C31 C32 C33 179.6(4) . . . . ? C31 C32 C33 C34 1.5(7) . . . . ? C32 C33 C34 C35 -1.3(7) . . . . ? C33 C34 C35 C36 -0.6(7) . . . . ? C34 C35 C36 C31 2.2(6) . . . . ? C32 C31 C36 C35 -1.9(5) . . . . ? B1 C31 C36 C35 178.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.461 _refine_diff_density_min -0.476 _refine_diff_density_rms 0.066 # Attachment 'CompdLi2[10].cif' data_wa731 _database_code_depnum_ccdc_archive 'CCDC 699650' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H94 B2 Fe3 Li2 O10' _chemical_formula_weight 1394.58 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.9703(10) _cell_length_b 10.3522(6) _cell_length_c 22.9360(18) _cell_angle_alpha 90.00 _cell_angle_beta 105.526(5) _cell_angle_gamma 90.00 _cell_volume 3424.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 13587 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 25.7 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.352 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 0.687 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8579 _exptl_absorpt_correction_T_max 0.8863 _exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 29466 _diffrn_reflns_av_R_equivalents 0.1120 _diffrn_reflns_av_sigmaI/netI 0.0845 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.39 _diffrn_reflns_theta_max 25.64 _reflns_number_total 6418 _reflns_number_gt 4090 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0485P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6418 _refine_ls_number_parameters 539 _refine_ls_number_restraints 48 _refine_ls_R_factor_all 0.0973 _refine_ls_R_factor_gt 0.0510 _refine_ls_wR_factor_ref 0.1107 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.968 _refine_ls_shift/su_max 0.001 _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 0.5000 0.0000 0.5000 0.01737(15) Uani 1 2 d S . . Fe2 Fe 0.31576(3) -0.01242(5) 0.707720(19) 0.02397(14) Uani 1 1 d . . . B1 B 0.4740(3) 0.1184(3) 0.63509(15) 0.0205(8) Uani 1 1 d . . . C1 C 0.4665(2) 0.1312(3) 0.56186(13) 0.0188(7) Uani 1 1 d . . . C2 C 0.3865(2) 0.0992(3) 0.51273(14) 0.0220(7) Uani 1 1 d . . . H2 H 0.3307 0.0626 0.5176 0.026 Uiso 1 1 calc R . . C3 C 0.4031(3) 0.1303(3) 0.45564(14) 0.0248(7) Uani 1 1 d . . . H3 H 0.3612 0.1171 0.4169 0.030 Uiso 1 1 calc R . . C4 C 0.4932(3) 0.1842(3) 0.46735(15) 0.0263(8) Uani 1 1 d . . . H4 H 0.5225 0.2148 0.4380 0.032 Uiso 1 1 calc R . . C5 C 0.5323(3) 0.1840(3) 0.53231(15) 0.0209(7) Uani 1 1 d . . . H5 H 0.5925 0.2142 0.5526 0.025 Uiso 1 1 calc R . . C11 C 0.3739(2) 0.0579(3) 0.63857(13) 0.0222(7) Uani 1 1 d . . . C12 C 0.2964(2) 0.1357(4) 0.64508(14) 0.0256(7) Uani 1 1 d . . . H12 H 0.2996 0.2255 0.6539 0.031 Uiso 1 1 calc R . . C13 C 0.2144(3) 0.0580(4) 0.63625(16) 0.0362(9) Uani 1 1 d . . . H13 H 0.1548 0.0868 0.6377 0.043 Uiso 1 1 calc R . . C14 C 0.2397(3) -0.0716(4) 0.62484(16) 0.0398(11) Uani 1 1 d . . . H14 H 0.1997 -0.1446 0.6176 0.048 Uiso 1 1 calc R . . C15 C 0.3356(3) -0.0708(4) 0.62635(15) 0.0305(9) Uani 1 1 d . . . H15 H 0.3696 -0.1447 0.6202 0.037 Uiso 1 1 calc R . . C21 C 0.4183(3) -0.0307(3) 0.78761(15) 0.0300(8) Uani 1 1 d . . . H21 H 0.4827 -0.0162 0.7931 0.036 Uiso 1 1 calc R . . C22 C 0.3521(3) 0.0620(4) 0.79431(15) 0.0291(8) Uani 1 1 d . . . H22 H 0.3645 0.1500 0.8053 0.035 Uiso 1 1 calc R . . C23 C 0.2636(3) 0.0010(5) 0.78177(14) 0.0396(9) Uani 1 1 d . . . H23 H 0.2070 0.0413 0.7827 0.048 Uiso 1 1 calc R . . C24 C 0.2748(3) -0.1299(4) 0.76776(17) 0.0459(12) Uani 1 1 d . . . H24 H 0.2271 -0.1932 0.7579 0.055 Uiso 1 1 calc R . . C25 C 0.3701(3) -0.1504(4) 0.77095(17) 0.0413(10) Uani 1 1 d . . . H25 H 0.3970 -0.2296 0.7634 0.050 Uiso 1 1 calc R . . C31 C 0.5665(2) 0.0345(3) 0.66966(13) 0.0207(7) Uani 1 1 d . . . C32 C 0.6560(3) 0.0883(3) 0.67799(15) 0.0257(7) Uani 1 1 d . . . H32 H 0.6609 0.1742 0.6646 0.031 Uiso 1 1 calc R . . C33 C 0.7369(3) 0.0213(3) 0.70477(15) 0.0307(8) Uani 1 1 d . . . H33 H 0.7954 0.0615 0.7091 0.037 Uiso 1 1 calc R . . C34 C 0.7326(3) -0.1059(4) 0.72549(15) 0.0340(9) Uani 1 1 d . . . H34 H 0.7876 -0.1527 0.7437 0.041 Uiso 1 1 calc R . . C35 C 0.6461(3) -0.1612(3) 0.71867(16) 0.0343(9) Uani 1 1 d . . . H35 H 0.6416 -0.2468 0.7326 0.041 Uiso 1 1 calc R . . C36 C 0.5659(3) -0.0926(3) 0.69171(15) 0.0277(8) Uani 1 1 d . . . H36 H 0.5077 -0.1333 0.6879 0.033 Uiso 1 1 calc R . . C41 C 0.4860(2) 0.2642(3) 0.66666(14) 0.0202(7) Uani 1 1 d . . . C42 C 0.4991(3) 0.3796(3) 0.63811(15) 0.0267(8) Uani 1 1 d . . . H42 H 0.5019 0.3757 0.5972 0.032 Uiso 1 1 calc R . . C43 C 0.5085(3) 0.5007(4) 0.66671(15) 0.0327(8) Uani 1 1 d . . . H43 H 0.5180 0.5758 0.6454 0.039 Uiso 1 1 calc R . . C44 C 0.5037(2) 0.5107(3) 0.72610(15) 0.0293(7) Uani 1 1 d . . . H44 H 0.5086 0.5923 0.7456 0.035 Uiso 1 1 calc R . . C45 C 0.4918(3) 0.3985(3) 0.75637(16) 0.0316(8) Uani 1 1 d . . . H45 H 0.4883 0.4032 0.7971 0.038 Uiso 1 1 calc R . . C46 C 0.4847(3) 0.2788(3) 0.72737(15) 0.0280(8) Uani 1 1 d . . . H46 H 0.4789 0.2035 0.7498 0.034 Uiso 1 1 calc R . . Li1 Li 0.8466(5) 0.4741(6) 0.5498(3) 0.0364(15) Uani 1 1 d . . . O1 O 0.8255(5) 0.5866(5) 0.6171(2) 0.0451(13) Uani 0.663(5) 1 d P A 1 O2 O 0.9297(3) 0.6384(4) 0.5400(2) 0.0353(11) Uani 0.663(5) 1 d P A 1 O3 O 0.8141(3) 0.4891(4) 0.45477(17) 0.0413(12) Uani 0.663(5) 1 d P A 1 O4 O 0.7094(3) 0.4401(4) 0.5322(2) 0.0388(13) Uani 0.663(5) 1 d P A 1 C51 C 0.8423(6) 0.7194(6) 0.6093(3) 0.0446(18) Uani 0.663(5) 1 d P A 1 H51A H 0.8478 0.7676 0.6474 0.054 Uiso 0.663(5) 1 calc PR A 1 H51B H 0.7913 0.7574 0.5771 0.054 Uiso 0.663(5) 1 calc PR A 1 C52 C 0.9383(7) 0.7242(12) 0.5904(6) 0.039(3) Uani 0.663(5) 1 d P A 1 H52A H 0.9507 0.8133 0.5789 0.046 Uiso 0.663(5) 1 calc PR A 1 H52B H 0.9903 0.6967 0.6248 0.046 Uiso 0.663(5) 1 calc PR A 1 C53 C 0.8862(5) 0.6975(7) 0.4830(3) 0.0385(16) Uani 0.663(5) 1 d P A 1 H53A H 0.9268 0.7653 0.4734 0.046 Uiso 0.663(5) 1 calc PR A 1 H53B H 0.8266 0.7375 0.4840 0.046 Uiso 0.663(5) 1 calc PR A 1 C54 C 0.8704(11) 0.5917(14) 0.4365(9) 0.038(3) Uani 0.663(5) 1 d P A 1 H54A H 0.8373 0.6263 0.3962 0.046 Uiso 0.663(5) 1 calc PR A 1 H54B H 0.9305 0.5558 0.4339 0.046 Uiso 0.663(5) 1 calc PR A 1 C55 C 0.7168(6) 0.5153(11) 0.4340(4) 0.051(2) Uani 0.663(5) 1 d P A 1 H55A H 0.6949 0.4997 0.3899 0.061 Uiso 0.663(5) 1 calc PR A 1 H55B H 0.7049 0.6070 0.4417 0.061 Uiso 0.663(5) 1 calc PR A 1 C56 C 0.6630(11) 0.4252(12) 0.4682(7) 0.042(3) Uani 0.663(5) 1 d P A 1 H56A H 0.5972 0.4517 0.4596 0.051 Uiso 0.663(5) 1 calc PR A 1 H56B H 0.6656 0.3342 0.4555 0.051 Uiso 0.663(5) 1 calc PR A 1 C57 C 0.6677(8) 0.5427(9) 0.5580(4) 0.040(2) Uani 0.663(5) 1 d P A 1 H57A H 0.6046 0.5167 0.5593 0.048 Uiso 0.663(5) 1 calc PR A 1 H57B H 0.6621 0.6207 0.5323 0.048 Uiso 0.663(5) 1 calc PR A 1 C58 C 0.7247(10) 0.5727(10) 0.6202(6) 0.040(3) Uani 0.663(5) 1 d P A 1 H58A H 0.7196 0.5023 0.6484 0.048 Uiso 0.663(5) 1 calc PR A 1 H58B H 0.7033 0.6541 0.6348 0.048 Uiso 0.663(5) 1 calc PR A 1 O1' O 0.8918(9) 0.6031(11) 0.6212(4) 0.052(3) Uani 0.337(5) 1 d P A 2 O2' O 0.8893(6) 0.6169(8) 0.5029(5) 0.036(2) Uani 0.337(5) 1 d P A 2 O3' O 0.7448(6) 0.4582(7) 0.4688(4) 0.031(2) Uani 0.337(5) 1 d P A 2 O4' O 0.7245(7) 0.4921(10) 0.5810(4) 0.045(2) Uani 0.337(5) 1 d P A 2 C51' C 0.9078(15) 0.711(2) 0.5975(10) 0.037(5) Uani 0.337(5) 1 d PU A 2 H51C H 0.9758 0.7194 0.6049 0.045 Uiso 0.337(5) 1 calc PR A 2 H51D H 0.8873 0.7815 0.6200 0.045 Uiso 0.337(5) 1 calc PR A 2 C52' C 0.8652(14) 0.7339(14) 0.5317(7) 0.069(5) Uani 0.337(5) 1 d PU A 2 H52C H 0.7972 0.7440 0.5230 0.083 Uiso 0.337(5) 1 calc PR A 2 H52D H 0.8916 0.8120 0.5177 0.083 Uiso 0.337(5) 1 calc PR A 2 C53' C 0.842(2) 0.599(4) 0.4405(16) 0.057(10) Uani 0.337(5) 1 d PU A 2 H53C H 0.8702 0.5249 0.4245 0.069 Uiso 0.337(5) 1 calc PR A 2 H53D H 0.8502 0.6768 0.4175 0.069 Uiso 0.337(5) 1 calc PR A 2 C54' C 0.7422(11) 0.5740(15) 0.4312(7) 0.035(4) Uani 0.337(5) 1 d PU A 2 H54C H 0.7111 0.6471 0.4457 0.042 Uiso 0.337(5) 1 calc PR A 2 H54D H 0.7108 0.5567 0.3882 0.042 Uiso 0.337(5) 1 calc PR A 2 C55' C 0.672(3) 0.424(4) 0.4807(17) 0.086(14) Uani 0.337(5) 1 d PU A 2 H55C H 0.6789 0.3332 0.4950 0.104 Uiso 0.337(5) 1 calc PR A 2 H55D H 0.6206 0.4266 0.4432 0.104 Uiso 0.337(5) 1 calc PR A 2 C56' C 0.6449(15) 0.5107(18) 0.5306(8) 0.049(5) Uani 0.337(5) 1 d PU A 2 H56C H 0.6372 0.6025 0.5182 0.059 Uiso 0.337(5) 1 calc PR A 2 H56D H 0.5875 0.4796 0.5396 0.059 Uiso 0.337(5) 1 calc PR A 2 C57' C 0.750(3) 0.559(4) 0.6286(16) 0.106(16) Uani 0.337(5) 1 d PU A 2 H57C H 0.7177 0.6430 0.6174 0.128 Uiso 0.337(5) 1 calc PR A 2 H57D H 0.7189 0.5182 0.6570 0.128 Uiso 0.337(5) 1 calc PR A 2 C58' C 0.8234(13) 0.5884(15) 0.6593(7) 0.059(4) Uani 0.337(5) 1 d PU A 2 H58C H 0.8458 0.5211 0.6905 0.071 Uiso 0.337(5) 1 calc PR A 2 H58D H 0.8189 0.6709 0.6802 0.071 Uiso 0.337(5) 1 calc PR A 2 O61 O 0.8943(2) 0.3009(3) 0.56466(14) 0.0498(8) Uani 1 1 d . A . C62 C 0.8852(6) 0.2286(5) 0.6155(2) 0.087(2) Uani 1 1 d . . . H62A H 0.8336 0.2627 0.6305 0.104 Uiso 1 1 calc R A . H62B H 0.9431 0.2328 0.6488 0.104 Uiso 1 1 calc R . . C63 C 0.8658(8) 0.0930(5) 0.5937(3) 0.127(4) Uani 1 1 d . A . H63A H 0.9019 0.0316 0.6241 0.153 Uiso 1 1 calc R . . H63B H 0.7991 0.0731 0.5867 0.153 Uiso 1 1 calc R . . C64 C 0.8922(5) 0.0826(5) 0.5385(3) 0.0742(18) Uani 1 1 d . . . H64A H 0.8537 0.0178 0.5113 0.089 Uiso 1 1 calc R A . H64B H 0.9583 0.0581 0.5464 0.089 Uiso 1 1 calc R . . C65 C 0.8758(6) 0.2137(5) 0.5120(3) 0.093(2) Uani 1 1 d . A . H65A H 0.9182 0.2321 0.4866 0.111 Uiso 1 1 calc R . . H65B H 0.8110 0.2229 0.4870 0.111 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 0.0232(3) 0.0134(3) 0.0173(3) -0.0013(3) 0.0085(2) 0.0008(3) Fe2 0.0267(3) 0.0286(3) 0.0190(2) -0.0024(2) 0.01026(19) -0.0078(2) B1 0.028(2) 0.0174(17) 0.0184(17) -0.0054(13) 0.0096(15) -0.0023(15) C1 0.0241(18) 0.0146(14) 0.0202(15) -0.0034(12) 0.0104(13) 0.0008(13) C2 0.0236(18) 0.0196(15) 0.0241(16) -0.0032(12) 0.0088(14) 0.0042(14) C3 0.032(2) 0.0209(16) 0.0206(16) -0.0020(13) 0.0062(14) 0.0061(15) C4 0.042(2) 0.0174(16) 0.0233(18) 0.0015(13) 0.0151(16) 0.0020(15) C5 0.029(2) 0.0144(15) 0.0242(17) -0.0036(12) 0.0159(15) -0.0021(14) C11 0.027(2) 0.0269(16) 0.0154(15) -0.0016(12) 0.0103(14) -0.0031(14) C12 0.0236(19) 0.0349(19) 0.0197(16) 0.0027(14) 0.0083(14) 0.0006(15) C13 0.025(2) 0.060(3) 0.0233(18) 0.0032(17) 0.0070(15) -0.0088(19) C14 0.039(3) 0.059(3) 0.0243(18) -0.0083(18) 0.0134(17) -0.026(2) C15 0.040(2) 0.0301(19) 0.0242(17) -0.0058(14) 0.0129(16) -0.0103(17) C21 0.032(2) 0.035(2) 0.0221(16) 0.0043(14) 0.0052(14) -0.0018(16) C22 0.039(2) 0.0308(18) 0.0196(16) -0.0008(14) 0.0117(15) 0.0010(17) C23 0.036(2) 0.065(3) 0.0228(16) 0.002(2) 0.0167(15) -0.005(2) C24 0.055(3) 0.058(3) 0.028(2) 0.0052(19) 0.0166(19) -0.030(2) C25 0.063(3) 0.031(2) 0.032(2) 0.0010(16) 0.015(2) -0.004(2) C31 0.0288(18) 0.0197(16) 0.0161(14) -0.0041(11) 0.0105(13) 0.0000(13) C32 0.030(2) 0.0210(16) 0.0241(16) -0.0036(13) 0.0047(14) -0.0014(14) C33 0.0257(18) 0.033(2) 0.0294(16) -0.0049(15) 0.0011(13) -0.0012(16) C34 0.039(2) 0.038(2) 0.0225(17) 0.0013(15) 0.0027(16) 0.0180(18) C35 0.052(3) 0.0233(18) 0.0320(19) 0.0081(15) 0.0181(18) 0.0091(18) C36 0.034(2) 0.0266(17) 0.0257(17) 0.0018(13) 0.0134(15) 0.0006(15) C41 0.0171(17) 0.0211(16) 0.0241(16) -0.0038(12) 0.0087(13) 0.0007(13) C42 0.039(2) 0.0201(16) 0.0230(16) -0.0023(13) 0.0115(15) 0.0009(15) C43 0.047(2) 0.0178(15) 0.0349(17) -0.0030(16) 0.0135(16) -0.0041(19) C44 0.0283(18) 0.0218(17) 0.0358(17) -0.0122(15) 0.0048(14) 0.0013(17) C45 0.040(2) 0.0308(19) 0.0232(17) -0.0112(14) 0.0068(16) -0.0044(17) C46 0.036(2) 0.0254(17) 0.0230(17) -0.0017(13) 0.0095(15) -0.0029(16) Li1 0.049(4) 0.024(3) 0.038(3) 0.005(2) 0.014(3) 0.004(3) O1 0.062(4) 0.047(3) 0.024(3) 0.0033(19) 0.008(3) 0.001(3) O2 0.040(3) 0.029(2) 0.032(2) 0.0000(18) 0.003(2) 0.009(2) O3 0.046(3) 0.042(2) 0.038(2) -0.006(2) 0.0157(19) -0.014(2) O4 0.047(3) 0.028(2) 0.047(3) 0.0030(19) 0.023(2) 0.000(2) C51 0.059(5) 0.028(3) 0.044(4) -0.014(3) 0.008(3) 0.004(3) C52 0.032(5) 0.033(4) 0.043(5) -0.001(3) -0.002(4) -0.008(4) C53 0.047(4) 0.035(4) 0.035(3) 0.007(3) 0.013(3) -0.004(3) C54 0.041(8) 0.041(5) 0.037(5) 0.001(3) 0.020(5) -0.021(5) C55 0.044(5) 0.077(7) 0.033(4) -0.001(5) 0.014(3) -0.018(5) C56 0.044(7) 0.035(5) 0.042(7) -0.010(5) 0.002(6) -0.004(4) C57 0.050(6) 0.034(4) 0.047(5) -0.005(4) 0.032(5) -0.002(4) C58 0.040(7) 0.049(5) 0.038(6) 0.012(4) 0.020(5) 0.009(4) O1' 0.045(7) 0.067(7) 0.034(5) -0.024(5) -0.005(5) 0.014(6) O2' 0.027(5) 0.031(5) 0.042(6) 0.009(4) -0.005(4) -0.011(4) O3' 0.040(6) 0.020(4) 0.037(5) 0.011(3) 0.015(4) -0.005(4) O4' 0.046(6) 0.043(5) 0.051(6) 0.001(5) 0.025(5) 0.014(5) C51' 0.039(10) 0.043(8) 0.020(6) -0.015(6) -0.008(7) -0.008(8) C52' 0.105(15) 0.040(8) 0.054(9) -0.012(7) 0.008(9) -0.019(9) C53' 0.06(2) 0.097(18) 0.021(8) 0.009(9) 0.014(12) -0.043(15) C54' 0.035(9) 0.040(8) 0.036(7) 0.020(6) 0.022(7) 0.005(6) C55' 0.074(18) 0.11(2) 0.044(16) 0.045(13) -0.041(12) -0.050(15) C56' 0.064(12) 0.030(9) 0.062(12) 0.021(9) 0.031(10) 0.022(9) C57' 0.05(2) 0.23(4) 0.036(12) 0.002(16) 0.018(13) 0.035(18) C58' 0.087(14) 0.057(9) 0.037(8) 0.010(7) 0.023(9) 0.010(9) O61 0.070(2) 0.0267(14) 0.0510(19) 0.0040(12) 0.0139(17) 0.0054(14) C62 0.180(8) 0.043(3) 0.033(3) 0.012(2) 0.019(3) 0.026(4) C63 0.274(12) 0.037(3) 0.107(5) 0.006(3) 0.113(7) -0.004(5) C64 0.115(6) 0.041(3) 0.072(4) 0.001(2) 0.035(4) 0.005(3) C65 0.175(8) 0.045(3) 0.067(4) -0.004(3) 0.048(4) 0.029(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C4 2.041(3) . ? Fe1 C4 2.042(3) 3_656 ? Fe1 C3 2.042(3) . ? Fe1 C3 2.042(3) 3_656 ? Fe1 C5 2.054(3) . ? Fe1 C5 2.054(3) 3_656 ? Fe1 C2 2.072(3) 3_656 ? Fe1 C2 2.072(3) . ? Fe1 C1 2.119(3) 3_656 ? Fe1 C1 2.119(3) . ? Fe2 C14 2.031(4) . ? Fe2 C25 2.043(4) . ? Fe2 C13 2.047(4) . ? Fe2 C24 2.051(4) . ? Fe2 C23 2.055(3) . ? Fe2 C15 2.058(3) . ? Fe2 C21 2.060(3) . ? Fe2 C22 2.063(3) . ? Fe2 C12 2.068(3) . ? Fe2 C11 2.132(3) . ? B1 C11 1.646(5) . ? B1 C31 1.647(5) . ? B1 C1 1.658(4) . ? B1 C41 1.663(4) . ? C1 C5 1.444(4) . ? C1 C2 1.447(5) . ? C2 C3 1.434(4) . ? C2 H2 0.9500 . ? C3 C4 1.418(5) . ? C3 H3 0.9500 . ? C4 C5 1.448(4) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C11 C15 1.449(5) . ? C11 C12 1.453(5) . ? C12 C13 1.436(5) . ? C12 H12 0.9500 . ? C13 C14 1.437(6) . ? C13 H13 0.9500 . ? C14 C15 1.427(6) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C21 C22 1.418(5) . ? C21 C25 1.433(5) . ? C21 H21 0.9500 . ? C22 C23 1.425(5) . ? C22 H22 0.9500 . ? C23 C24 1.413(6) . ? C23 H23 0.9500 . ? C24 C25 1.425(7) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C31 C36 1.411(5) . ? C31 C32 1.415(5) . ? C32 C33 1.388(5) . ? C32 H32 0.9500 . ? C33 C34 1.408(5) . ? C33 H33 0.9500 . ? C34 C35 1.386(6) . ? C34 H34 0.9500 . ? C35 C36 1.390(5) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C42 1.401(5) . ? C41 C46 1.405(4) . ? C42 C43 1.404(5) . ? C42 H42 0.9500 . ? C43 C44 1.387(5) . ? C43 H43 0.9500 . ? C44 C45 1.389(5) . ? C44 H44 0.9500 . ? C45 C46 1.397(5) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? Li1 O61 1.925(7) . ? Li1 O4 2.016(8) . ? Li1 O1 2.026(8) . ? Li1 O2' 2.029(11) . ? Li1 O3' 2.070(12) . ? Li1 O1' 2.081(11) . ? Li1 O3 2.108(7) . ? Li1 O4' 2.142(11) . ? Li1 O2 2.154(8) . ? Li1 C55' 2.72(4) . ? Li1 C51' 2.74(2) . ? Li1 C52' 2.747(16) . ? O1 C51 1.417(8) . ? O1 C58 1.536(16) . ? O2 C53 1.433(8) . ? O2 C52 1.435(14) . ? O3 C55 1.432(10) . ? O3 C54 1.484(15) . ? O4 C57 1.437(10) . ? O4 C56 1.456(16) . ? C51 C52 1.608(12) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.503(17) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.57(2) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C58 1.487(18) . ? C57 H57A 0.9900 . ? C57 H57B 0.9900 . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? O1' C51' 1.29(2) . ? O1' C58' 1.52(2) . ? O2' C53' 1.43(4) . ? O2' C52' 1.470(18) . ? O3' C55' 1.25(5) . ? O3' C54' 1.472(13) . ? O4' C57' 1.27(4) . ? O4' C56' 1.43(2) . ? C51' C52' 1.49(3) . ? C51' H51C 0.9900 . ? C51' H51D 0.9900 . ? C52' H52C 0.9900 . ? C52' H52D 0.9900 . ? C53' C54' 1.48(3) . ? C53' H53C 0.9900 . ? C53' H53D 0.9900 . ? C54' H54C 0.9900 . ? C54' H54D 0.9900 . ? C55' C56' 1.59(4) . ? C55' H55C 0.9900 . ? C55' H55D 0.9900 . ? C56' H56C 0.9900 . ? C56' H56D 0.9900 . ? C57' C58' 1.18(4) . ? C57' H57C 0.9900 . ? C57' H57D 0.9900 . ? C58' H58C 0.9900 . ? C58' H58D 0.9900 . ? O61 C62 1.424(6) . ? O61 C65 1.473(6) . ? C62 C63 1.493(8) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.428(8) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.480(7) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Fe1 C4 179.999(1) . 3_656 ? C4 Fe1 C3 40.64(15) . . ? C4 Fe1 C3 139.37(15) 3_656 . ? C4 Fe1 C3 139.36(15) . 3_656 ? C4 Fe1 C3 40.64(15) 3_656 3_656 ? C3 Fe1 C3 179.998(1) . 3_656 ? C4 Fe1 C5 41.40(12) . . ? C4 Fe1 C5 138.60(12) 3_656 . ? C3 Fe1 C5 68.56(14) . . ? C3 Fe1 C5 111.44(14) 3_656 . ? C4 Fe1 C5 138.60(12) . 3_656 ? C4 Fe1 C5 41.40(12) 3_656 3_656 ? C3 Fe1 C5 111.44(14) . 3_656 ? C3 Fe1 C5 68.56(14) 3_656 3_656 ? C5 Fe1 C5 179.998(1) . 3_656 ? C4 Fe1 C2 111.92(14) . 3_656 ? C4 Fe1 C2 68.08(14) 3_656 3_656 ? C3 Fe1 C2 139.22(13) . 3_656 ? C3 Fe1 C2 40.78(13) 3_656 3_656 ? C5 Fe1 C2 112.82(14) . 3_656 ? C5 Fe1 C2 67.18(14) 3_656 3_656 ? C4 Fe1 C2 68.08(14) . . ? C4 Fe1 C2 111.92(14) 3_656 . ? C3 Fe1 C2 40.78(13) . . ? C3 Fe1 C2 139.22(13) 3_656 . ? C5 Fe1 C2 67.18(14) . . ? C5 Fe1 C2 112.82(14) 3_656 . ? C2 Fe1 C2 179.998(1) 3_656 . ? C4 Fe1 C1 110.53(12) . 3_656 ? C4 Fe1 C1 69.47(12) 3_656 3_656 ? C3 Fe1 C1 110.71(12) . 3_656 ? C3 Fe1 C1 69.29(12) 3_656 3_656 ? C5 Fe1 C1 139.56(12) . 3_656 ? C5 Fe1 C1 40.44(12) 3_656 3_656 ? C2 Fe1 C1 40.36(12) 3_656 3_656 ? C2 Fe1 C1 139.64(12) . 3_656 ? C4 Fe1 C1 69.47(12) . . ? C4 Fe1 C1 110.53(12) 3_656 . ? C3 Fe1 C1 69.29(12) . . ? C3 Fe1 C1 110.71(12) 3_656 . ? C5 Fe1 C1 40.44(12) . . ? C5 Fe1 C1 139.56(12) 3_656 . ? C2 Fe1 C1 139.64(12) 3_656 . ? C2 Fe1 C1 40.36(12) . . ? C1 Fe1 C1 180.00(17) 3_656 . ? C14 Fe2 C25 118.06(18) . . ? C14 Fe2 C13 41.25(17) . . ? C25 Fe2 C13 152.44(17) . . ? C14 Fe2 C24 104.82(16) . . ? C25 Fe2 C24 40.74(19) . . ? C13 Fe2 C24 117.27(18) . . ? C14 Fe2 C23 123.50(16) . . ? C25 Fe2 C23 68.13(18) . . ? C13 Fe2 C23 105.89(16) . . ? C24 Fe2 C23 40.26(18) . . ? C14 Fe2 C15 40.84(16) . . ? C25 Fe2 C15 108.17(16) . . ? C13 Fe2 C15 68.54(16) . . ? C24 Fe2 C15 125.20(17) . . ? C23 Fe2 C15 161.52(16) . . ? C14 Fe2 C21 154.46(17) . . ? C25 Fe2 C21 40.89(15) . . ? C13 Fe2 C21 163.99(16) . . ? C24 Fe2 C21 68.52(16) . . ? C23 Fe2 C21 68.19(15) . . ? C15 Fe2 C21 121.73(16) . . ? C14 Fe2 C22 161.94(16) . . ? C25 Fe2 C22 68.01(15) . . ? C13 Fe2 C22 125.86(16) . . ? C24 Fe2 C22 67.93(16) . . ? C23 Fe2 C22 40.50(15) . . ? C15 Fe2 C22 156.67(16) . . ? C21 Fe2 C22 40.22(14) . . ? C14 Fe2 C12 68.55(16) . . ? C25 Fe2 C12 165.17(17) . . ? C13 Fe2 C12 40.85(15) . . ? C24 Fe2 C12 153.52(18) . . ? C23 Fe2 C12 120.72(17) . . ? C15 Fe2 C12 67.36(14) . . ? C21 Fe2 C12 128.20(14) . . ? C22 Fe2 C12 110.10(14) . . ? C14 Fe2 C11 69.22(14) . . ? C25 Fe2 C11 127.05(16) . . ? C13 Fe2 C11 69.23(14) . . ? C24 Fe2 C11 163.24(17) . . ? C23 Fe2 C11 155.95(17) . . ? C15 Fe2 C11 40.41(13) . . ? C21 Fe2 C11 109.73(14) . . ? C22 Fe2 C11 122.27(14) . . ? C12 Fe2 C11 40.44(13) . . ? C11 B1 C31 115.8(3) . . ? C11 B1 C1 105.3(3) . . ? C31 B1 C1 110.5(3) . . ? C11 B1 C41 108.5(3) . . ? C31 B1 C41 106.9(3) . . ? C1 B1 C41 109.8(3) . . ? C5 C1 C2 104.3(3) . . ? C5 C1 B1 129.5(3) . . ? C2 C1 B1 126.0(3) . . ? C5 C1 Fe1 67.35(17) . . ? C2 C1 Fe1 68.08(17) . . ? B1 C1 Fe1 131.5(2) . . ? C3 C2 C1 110.5(3) . . ? C3 C2 Fe1 68.47(19) . . ? C1 C2 Fe1 71.56(18) . . ? C3 C2 H2 124.8 . . ? C1 C2 H2 124.8 . . ? Fe1 C2 H2 126.8 . . ? C4 C3 C2 107.7(3) . . ? C4 C3 Fe1 69.7(2) . . ? C2 C3 Fe1 70.75(18) . . ? C4 C3 H3 126.1 . . ? C2 C3 H3 126.1 . . ? Fe1 C3 H3 125.0 . . ? C3 C4 C5 107.2(3) . . ? C3 C4 Fe1 69.69(19) . . ? C5 C4 Fe1 69.75(18) . . ? C3 C4 H4 126.4 . . ? C5 C4 H4 126.4 . . ? Fe1 C4 H4 125.7 . . ? C1 C5 C4 110.2(3) . . ? C1 C5 Fe1 72.20(17) . . ? C4 C5 Fe1 68.85(18) . . ? C1 C5 H5 124.9 . . ? C4 C5 H5 124.9 . . ? Fe1 C5 H5 125.6 . . ? C15 C11 C12 104.1(3) . . ? C15 C11 B1 131.3(3) . . ? C12 C11 B1 123.8(3) . . ? C15 C11 Fe2 67.04(19) . . ? C12 C11 Fe2 67.42(18) . . ? B1 C11 Fe2 136.5(2) . . ? C13 C12 C11 110.6(3) . . ? C13 C12 Fe2 68.8(2) . . ? C11 C12 Fe2 72.14(19) . . ? C13 C12 H12 124.7 . . ? C11 C12 H12 124.7 . . ? Fe2 C12 H12 125.9 . . ? C12 C13 C14 107.0(4) . . ? C12 C13 Fe2 70.4(2) . . ? C14 C13 Fe2 68.8(2) . . ? C12 C13 H13 126.5 . . ? C14 C13 H13 126.5 . . ? Fe2 C13 H13 125.9 . . ? C15 C14 C13 107.6(3) . . ? C15 C14 Fe2 70.6(2) . . ? C13 C14 Fe2 69.9(2) . . ? C15 C14 H14 126.2 . . ? C13 C14 H14 126.2 . . ? Fe2 C14 H14 124.9 . . ? C14 C15 C11 110.7(3) . . ? C14 C15 Fe2 68.6(2) . . ? C11 C15 Fe2 72.54(19) . . ? C14 C15 H15 124.6 . . ? C11 C15 H15 124.6 . . ? Fe2 C15 H15 125.8 . . ? C22 C21 C25 107.3(4) . . ? C22 C21 Fe2 70.0(2) . . ? C25 C21 Fe2 68.9(2) . . ? C22 C21 H21 126.3 . . ? C25 C21 H21 126.3 . . ? Fe2 C21 H21 126.3 . . ? C21 C22 C23 108.4(3) . . ? C21 C22 Fe2 69.77(19) . . ? C23 C22 Fe2 69.43(19) . . ? C21 C22 H22 125.8 . . ? C23 C22 H22 125.8 . . ? Fe2 C22 H22 126.6 . . ? C24 C23 C22 108.2(4) . . ? C24 C23 Fe2 69.7(2) . . ? C22 C23 Fe2 70.07(18) . . ? C24 C23 H23 125.9 . . ? C22 C23 H23 125.9 . . ? Fe2 C23 H23 125.9 . . ? C23 C24 C25 108.0(4) . . ? C23 C24 Fe2 70.0(2) . . ? C25 C24 Fe2 69.3(2) . . ? C23 C24 H24 126.0 . . ? C25 C24 H24 126.0 . . ? Fe2 C24 H24 126.2 . . ? C24 C25 C21 108.1(4) . . ? C24 C25 Fe2 69.9(2) . . ? C21 C25 Fe2 70.2(2) . . ? C24 C25 H25 125.9 . . ? C21 C25 H25 125.9 . . ? Fe2 C25 H25 125.5 . . ? C36 C31 C32 114.6(3) . . ? C36 C31 B1 125.4(3) . . ? C32 C31 B1 120.1(3) . . ? C33 C32 C31 123.1(3) . . ? C33 C32 H32 118.5 . . ? C31 C32 H32 118.5 . . ? C32 C33 C34 120.2(3) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C35 C34 C33 118.3(3) . . ? C35 C34 H34 120.8 . . ? C33 C34 H34 120.8 . . ? C34 C35 C36 120.6(3) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 123.2(4) . . ? C35 C36 H36 118.4 . . ? C31 C36 H36 118.4 . . ? C42 C41 C46 114.4(3) . . ? C42 C41 B1 125.6(3) . . ? C46 C41 B1 120.0(3) . . ? C41 C42 C43 123.5(3) . . ? C41 C42 H42 118.3 . . ? C43 C42 H42 118.3 . . ? C44 C43 C42 120.1(3) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 118.4(3) . . ? C43 C44 H44 120.8 . . ? C45 C44 H44 120.8 . . ? C44 C45 C46 120.5(3) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C45 C46 C41 123.2(3) . . ? C45 C46 H46 118.4 . . ? C41 C46 H46 118.4 . . ? O61 Li1 O4 100.5(3) . . ? O61 Li1 O1 121.8(3) . . ? O4 Li1 O1 83.9(3) . . ? O61 Li1 O2' 128.2(4) . . ? O4 Li1 O2' 118.1(4) . . ? O1 Li1 O2' 96.9(4) . . ? O61 Li1 O3' 103.5(4) . . ? O4 Li1 O3' 48.8(3) . . ? O1 Li1 O3' 120.2(4) . . ? O2' Li1 O3' 81.0(4) . . ? O61 Li1 O1' 115.5(4) . . ? O4 Li1 O1' 111.6(5) . . ? O1 Li1 O1' 27.8(3) . . ? O2' Li1 O1' 82.3(5) . . ? O3' Li1 O1' 139.8(5) . . ? O61 Li1 O3 103.0(3) . . ? O4 Li1 O3 82.3(3) . . ? O1 Li1 O3 134.9(4) . . ? O2' Li1 O3 54.3(3) . . ? O3' Li1 O3 33.6(3) . . ? O1' Li1 O3 134.6(5) . . ? O61 Li1 O4' 109.3(4) . . ? O4 Li1 O4' 33.6(3) . . ? O1 Li1 O4' 51.2(4) . . ? O2' Li1 O4' 122.1(5) . . ? O3' Li1 O4' 79.5(4) . . ? O1' Li1 O4' 78.9(5) . . ? O3 Li1 O4' 110.9(4) . . ? O61 Li1 O2 123.8(4) . . ? O4 Li1 O2 134.7(3) . . ? O1 Li1 O2 80.6(3) . . ? O2' Li1 O2 25.4(2) . . ? O3' Li1 O2 106.1(4) . . ? O1' Li1 O2 60.0(4) . . ? O3 Li1 O2 79.3(3) . . ? O4' Li1 O2 122.2(4) . . ? O61 Li1 C55' 100.3(9) . . ? O4 Li1 C55' 23.2(9) . . ? O1 Li1 C55' 103.4(9) . . ? O2' Li1 C55' 102.8(10) . . ? O3' Li1 C55' 25.9(9) . . ? O1' Li1 C55' 129.8(10) . . ? O3 Li1 C55' 59.5(9) . . ? O4' Li1 C55' 55.8(9) . . ? O2 Li1 C55' 125.6(9) . . ? O61 Li1 C51' 133.9(6) . . ? O4 Li1 C51' 116.7(6) . . ? O1 Li1 C51' 44.3(5) . . ? O2' Li1 C51' 56.0(6) . . ? O3' Li1 C51' 121.1(6) . . ? O1' Li1 C51' 26.9(6) . . ? O3 Li1 C51' 107.9(5) . . ? O4' Li1 C51' 90.7(6) . . ? O2 Li1 C51' 36.3(5) . . ? C55' Li1 C51' 124.7(10) . . ? O61 Li1 C52' 152.9(6) . . ? O4 Li1 C52' 106.3(5) . . ? O1 Li1 C52' 66.1(4) . . ? O2' Li1 C52' 31.5(5) . . ? O3' Li1 C52' 91.3(4) . . ? O1' Li1 C52' 57.7(5) . . ? O3 Li1 C52' 77.1(4) . . ? O4' Li1 C52' 95.4(5) . . ? O2 Li1 C52' 29.1(5) . . ? C55' Li1 C52' 102.7(10) . . ? C51' Li1 C52' 31.5(6) . . ? C51 O1 C58 107.8(6) . . ? C51 O1 Li1 113.1(5) . . ? C58 O1 Li1 109.7(6) . . ? C53 O2 C52 113.1(6) . . ? C53 O2 Li1 107.4(4) . . ? C52 O2 Li1 109.6(5) . . ? C55 O3 C54 112.0(9) . . ? C55 O3 Li1 106.9(4) . . ? C54 O3 Li1 110.7(8) . . ? C57 O4 C56 110.5(7) . . ? C57 O4 Li1 108.7(5) . . ? C56 O4 Li1 113.9(7) . . ? O1 C51 C52 105.4(7) . . ? O1 C51 H51A 110.7 . . ? C52 C51 H51A 110.7 . . ? O1 C51 H51B 110.7 . . ? C52 C51 H51B 110.7 . . ? H51A C51 H51B 108.8 . . ? O2 C52 C51 107.6(8) . . ? O2 C52 H52A 110.2 . . ? C51 C52 H52A 110.2 . . ? O2 C52 H52B 110.2 . . ? C51 C52 H52B 110.2 . . ? H52A C52 H52B 108.5 . . ? O2 C53 C54 106.5(9) . . ? O2 C53 H53A 110.4 . . ? C54 C53 H53A 110.4 . . ? O2 C53 H53B 110.4 . . ? C54 C53 H53B 110.4 . . ? H53A C53 H53B 108.6 . . ? O3 C54 C53 108.3(10) . . ? O3 C54 H54A 110.0 . . ? C53 C54 H54A 110.0 . . ? O3 C54 H54B 110.0 . . ? C53 C54 H54B 110.0 . . ? H54A C54 H54B 108.4 . . ? O3 C55 C56 109.5(9) . . ? O3 C55 H55A 109.8 . . ? C56 C55 H55A 109.8 . . ? O3 C55 H55B 109.8 . . ? C56 C55 H55B 109.8 . . ? H55A C55 H55B 108.2 . . ? O4 C56 C55 105.7(10) . . ? O4 C56 H56A 110.6 . . ? C55 C56 H56A 110.6 . . ? O4 C56 H56B 110.6 . . ? C55 C56 H56B 110.6 . . ? H56A C56 H56B 108.7 . . ? O4 C57 C58 110.4(9) . . ? O4 C57 H57A 109.6 . . ? C58 C57 H57A 109.6 . . ? O4 C57 H57B 109.6 . . ? C58 C57 H57B 109.6 . . ? H57A C57 H57B 108.1 . . ? C57 C58 O1 107.1(9) . . ? C57 C58 H58A 110.3 . . ? O1 C58 H58A 110.3 . . ? C57 C58 H58B 110.3 . . ? O1 C58 H58B 110.3 . . ? H58A C58 H58B 108.5 . . ? C51' O1' C58' 123.8(14) . . ? C51' O1' Li1 106.4(11) . . ? C58' O1' Li1 105.1(10) . . ? C53' O2' C52' 116.3(19) . . ? C53' O2' Li1 107.0(16) . . ? C52' O2' Li1 102.3(9) . . ? C55' O3' C54' 118(2) . . ? C55' O3' Li1 107.7(18) . . ? C54' O3' Li1 111.0(8) . . ? C57' O4' C56' 128(2) . . ? C57' O4' Li1 104.5(18) . . ? C56' O4' Li1 110.0(9) . . ? O1' C51' C52' 119.1(16) . . ? O1' C51' Li1 46.8(8) . . ? C52' C51' Li1 74.5(10) . . ? O1' C51' H51C 107.5 . . ? C52' C51' H51C 107.5 . . ? Li1 C51' H51C 111.5 . . ? O1' C51' H51D 107.5 . . ? C52' C51' H51D 107.5 . . ? Li1 C51' H51D 138.8 . . ? H51C C51' H51D 107.0 . . ? O2' C52' C51' 103.5(15) . . ? O2' C52' Li1 46.2(6) . . ? C51' C52' Li1 74.0(10) . . ? O2' C52' H52C 111.1 . . ? C51' C52' H52C 111.1 . . ? Li1 C52' H52C 89.6 . . ? O2' C52' H52D 111.1 . . ? C51' C52' H52D 111.1 . . ? Li1 C52' H52D 156.0 . . ? H52C C52' H52D 109.0 . . ? O2' C53' C54' 112.3(19) . . ? O2' C53' H53C 109.2 . . ? C54' C53' H53C 109.2 . . ? O2' C53' H53D 109.2 . . ? C54' C53' H53D 109.2 . . ? H53C C53' H53D 107.9 . . ? O3' C54' C53' 100.9(19) . . ? O3' C54' H54C 111.6 . . ? C53' C54' H54C 111.6 . . ? O3' C54' H54D 111.6 . . ? C53' C54' H54D 111.6 . . ? H54C C54' H54D 109.4 . . ? O3' C55' C56' 114(3) . . ? O3' C55' Li1 46.5(14) . . ? C56' C55' Li1 82.1(16) . . ? O3' C55' H55C 108.8 . . ? C56' C55' H55C 108.8 . . ? Li1 C55' H55C 89.4 . . ? O3' C55' H55D 108.8 . . ? C56' C55' H55D 108.8 . . ? Li1 C55' H55D 154.5 . . ? H55C C55' H55D 107.7 . . ? O4' C56' C55' 100.8(18) . . ? O4' C56' H56C 111.6 . . ? C55' C56' H56C 111.6 . . ? O4' C56' H56D 111.6 . . ? C55' C56' H56D 111.6 . . ? H56C C56' H56D 109.4 . . ? C58' C57' O4' 132(3) . . ? C58' C57' Li1 84(2) . . ? O4' C57' Li1 49.0(14) . . ? C58' C57' H57C 104.2 . . ? O4' C57' H57C 104.2 . . ? Li1 C57' H57C 114.5 . . ? C58' C57' H57D 104.2 . . ? O4' C57' H57D 104.2 . . ? Li1 C57' H57D 135.6 . . ? H57C C57' H57D 105.5 . . ? C57' C58' O1' 110(2) . . ? C57' C58' H58C 109.6 . . ? O1' C58' H58C 109.6 . . ? C57' C58' H58D 109.6 . . ? O1' C58' H58D 109.6 . . ? H58C C58' H58D 108.1 . . ? C62 O61 C65 108.1(4) . . ? C62 O61 Li1 121.5(4) . . ? C65 O61 Li1 116.5(4) . . ? O61 C62 C63 105.8(4) . . ? O61 C62 H62A 110.6 . . ? C63 C62 H62A 110.6 . . ? O61 C62 H62B 110.6 . . ? C63 C62 H62B 110.6 . . ? H62A C62 H62B 108.7 . . ? C64 C63 C62 107.1(5) . . ? C64 C63 H63A 110.3 . . ? C62 C63 H63A 110.3 . . ? C64 C63 H63B 110.3 . . ? C62 C63 H63B 110.3 . . ? H63A C63 H63B 108.6 . . ? C63 C64 C65 103.9(5) . . ? C63 C64 H64A 111.0 . . ? C65 C64 H64A 111.0 . . ? C63 C64 H64B 111.0 . . ? C65 C64 H64B 111.0 . . ? H64A C64 H64B 109.0 . . ? O61 C65 C64 104.6(4) . . ? O61 C65 H65A 110.8 . . ? C64 C65 H65A 110.8 . . ? O61 C65 H65B 110.8 . . ? C64 C65 H65B 110.8 . . ? H65A C65 H65B 108.9 . . ? 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 C11 B1 C1 C5 176.7(3) . . . . ? C31 B1 C1 C5 -57.5(4) . . . . ? C41 B1 C1 C5 60.1(4) . . . . ? C11 B1 C1 C2 1.9(4) . . . . ? C31 B1 C1 C2 127.6(3) . . . . ? C41 B1 C1 C2 -114.7(3) . . . . ? C11 B1 C1 Fe1 -89.6(3) . . . . ? C31 B1 C1 Fe1 36.1(4) . . . . ? C41 B1 C1 Fe1 153.7(2) . . . . ? C4 Fe1 C1 C5 -37.3(2) . . . . ? C4 Fe1 C1 C5 142.7(2) 3_656 . . . ? C3 Fe1 C1 C5 -80.8(2) . . . . ? C3 Fe1 C1 C5 99.2(2) 3_656 . . . ? C5 Fe1 C1 C5 180.0 3_656 . . . ? C2 Fe1 C1 C5 62.8(3) 3_656 . . . ? C2 Fe1 C1 C5 -117.2(3) . . . . ? C1 Fe1 C1 C5 -172(11) 3_656 . . . ? C4 Fe1 C1 C2 79.9(2) . . . . ? C4 Fe1 C1 C2 -100.1(2) 3_656 . . . ? C3 Fe1 C1 C2 36.36(19) . . . . ? C3 Fe1 C1 C2 -143.64(19) 3_656 . . . ? C5 Fe1 C1 C2 117.2(3) . . . . ? C5 Fe1 C1 C2 -62.8(3) 3_656 . . . ? C2 Fe1 C1 C2 180.000(1) 3_656 . . . ? C1 Fe1 C1 C2 -55(11) 3_656 . . . ? C4 Fe1 C1 B1 -160.7(3) . . . . ? C4 Fe1 C1 B1 19.3(3) 3_656 . . . ? C3 Fe1 C1 B1 155.7(3) . . . . ? C3 Fe1 C1 B1 -24.3(3) 3_656 . . . ? C5 Fe1 C1 B1 -123.4(4) . . . . ? C5 Fe1 C1 B1 56.6(4) 3_656 . . . ? C2 Fe1 C1 B1 -60.6(4) 3_656 . . . ? C2 Fe1 C1 B1 119.4(4) . . . . ? C1 Fe1 C1 B1 65(11) 3_656 . . . ? C5 C1 C2 C3 0.4(3) . . . . ? B1 C1 C2 C3 176.3(3) . . . . ? Fe1 C1 C2 C3 -57.5(2) . . . . ? C5 C1 C2 Fe1 57.9(2) . . . . ? B1 C1 C2 Fe1 -126.2(3) . . . . ? C4 Fe1 C2 C3 38.2(2) . . . . ? C4 Fe1 C2 C3 -141.8(2) 3_656 . . . ? C3 Fe1 C2 C3 179.999(2) 3_656 . . . ? C5 Fe1 C2 C3 83.1(2) . . . . ? C5 Fe1 C2 C3 -96.9(2) 3_656 . . . ? C2 Fe1 C2 C3 -61.5(19) 3_656 . . . ? C1 Fe1 C2 C3 -58.1(3) 3_656 . . . ? C1 Fe1 C2 C3 121.9(3) . . . . ? C4 Fe1 C2 C1 -83.7(2) . . . . ? C4 Fe1 C2 C1 96.3(2) 3_656 . . . ? C3 Fe1 C2 C1 -121.9(3) . . . . ? C3 Fe1 C2 C1 58.1(3) 3_656 . . . ? C5 Fe1 C2 C1 -38.75(18) . . . . ? C5 Fe1 C2 C1 141.26(18) 3_656 . . . ? C2 Fe1 C2 C1 176.7(18) 3_656 . . . ? C1 Fe1 C2 C1 179.999(1) 3_656 . . . ? C1 C2 C3 C4 -0.8(4) . . . . ? Fe1 C2 C3 C4 -60.1(2) . . . . ? C1 C2 C3 Fe1 59.3(2) . . . . ? C4 Fe1 C3 C4 180.0 3_656 . . . ? C3 Fe1 C3 C4 -27(2) 3_656 . . . ? C5 Fe1 C3 C4 38.76(18) . . . . ? C5 Fe1 C3 C4 -141.24(18) 3_656 . . . ? C2 Fe1 C3 C4 -61.8(3) 3_656 . . . ? C2 Fe1 C3 C4 118.2(3) . . . . ? C1 Fe1 C3 C4 -97.8(2) 3_656 . . . ? C1 Fe1 C3 C4 82.2(2) . . . . ? C4 Fe1 C3 C2 -118.2(3) . . . . ? C4 Fe1 C3 C2 61.8(3) 3_656 . . . ? C3 Fe1 C3 C2 -145(2) 3_656 . . . ? C5 Fe1 C3 C2 -79.5(2) . . . . ? C5 Fe1 C3 C2 100.5(2) 3_656 . . . ? C2 Fe1 C3 C2 179.997(2) 3_656 . . . ? C1 Fe1 C3 C2 143.99(19) 3_656 . . . ? C1 Fe1 C3 C2 -36.01(19) . . . . ? C2 C3 C4 C5 0.9(4) . . . . ? Fe1 C3 C4 C5 -59.9(2) . . . . ? C2 C3 C4 Fe1 60.8(2) . . . . ? C4 Fe1 C4 C3 174(23) 3_656 . . . ? C3 Fe1 C4 C3 180.0 3_656 . . . ? C5 Fe1 C4 C3 -118.2(3) . . . . ? C5 Fe1 C4 C3 61.8(3) 3_656 . . . ? C2 Fe1 C4 C3 141.67(19) 3_656 . . . ? C2 Fe1 C4 C3 -38.33(19) . . . . ? C1 Fe1 C4 C3 98.2(2) 3_656 . . . ? C1 Fe1 C4 C3 -81.8(2) . . . . ? C4 Fe1 C4 C5 -68(23) 3_656 . . . ? C3 Fe1 C4 C5 118.2(3) . . . . ? C3 Fe1 C4 C5 -61.8(3) 3_656 . . . ? C5 Fe1 C4 C5 180.002(1) 3_656 . . . ? C2 Fe1 C4 C5 -100.1(2) 3_656 . . . ? C2 Fe1 C4 C5 79.9(2) . . . . ? C1 Fe1 C4 C5 -143.5(2) 3_656 . . . ? C1 Fe1 C4 C5 36.5(2) . . . . ? C2 C1 C5 C4 0.1(3) . . . . ? B1 C1 C5 C4 -175.5(3) . . . . ? Fe1 C1 C5 C4 58.5(2) . . . . ? C2 C1 C5 Fe1 -58.4(2) . . . . ? B1 C1 C5 Fe1 125.9(3) . . . . ? C3 C4 C5 C1 -0.6(4) . . . . ? Fe1 C4 C5 C1 -60.5(2) . . . . ? C3 C4 C5 Fe1 59.9(2) . . . . ? C4 Fe1 C5 C1 120.9(3) . . . . ? C4 Fe1 C5 C1 -59.1(3) 3_656 . . . ? C3 Fe1 C5 C1 82.8(2) . . . . ? C3 Fe1 C5 C1 -97.2(2) 3_656 . . . ? C5 Fe1 C5 C1 165(11) 3_656 . . . ? C2 Fe1 C5 C1 -141.33(19) 3_656 . . . ? C2 Fe1 C5 C1 38.67(19) . . . . ? C1 Fe1 C5 C1 180.0 3_656 . . . ? C4 Fe1 C5 C4 179.998(1) 3_656 . . . ? C3 Fe1 C5 C4 -38.1(2) . . . . ? C3 Fe1 C5 C4 141.9(2) 3_656 . . . ? C5 Fe1 C5 C4 44(11) 3_656 . . . ? C2 Fe1 C5 C4 97.8(2) 3_656 . . . ? C2 Fe1 C5 C4 -82.2(2) . . . . ? C1 Fe1 C5 C4 59.1(3) 3_656 . . . ? C1 Fe1 C5 C4 -120.9(3) . . . . ? C31 B1 C11 C15 -49.4(5) . . . . ? C1 B1 C11 C15 73.0(4) . . . . ? C41 B1 C11 C15 -169.5(3) . . . . ? C31 B1 C11 C12 142.4(3) . . . . ? C1 B1 C11 C12 -95.3(3) . . . . ? C41 B1 C11 C12 22.2(4) . . . . ? C31 B1 C11 Fe2 50.4(4) . . . . ? C1 B1 C11 Fe2 172.8(3) . . . . ? C41 B1 C11 Fe2 -69.7(4) . . . . ? C14 Fe2 C11 C15 -36.6(2) . . . . ? C25 Fe2 C11 C15 73.5(3) . . . . ? C13 Fe2 C11 C15 -80.9(2) . . . . ? C24 Fe2 C11 C15 35.2(6) . . . . ? C23 Fe2 C11 C15 -163.4(3) . . . . ? C21 Fe2 C11 C15 116.1(2) . . . . ? C22 Fe2 C11 C15 159.0(2) . . . . ? C12 Fe2 C11 C15 -117.6(3) . . . . ? C14 Fe2 C11 C12 80.9(2) . . . . ? C25 Fe2 C11 C12 -169.0(2) . . . . ? C13 Fe2 C11 C12 36.7(2) . . . . ? C24 Fe2 C11 C12 152.8(5) . . . . ? C23 Fe2 C11 C12 -45.8(4) . . . . ? C15 Fe2 C11 C12 117.6(3) . . . . ? C21 Fe2 C11 C12 -126.3(2) . . . . ? C22 Fe2 C11 C12 -83.4(2) . . . . ? C14 Fe2 C11 B1 -163.1(4) . . . . ? C25 Fe2 C11 B1 -53.0(4) . . . . ? C13 Fe2 C11 B1 152.6(4) . . . . ? C24 Fe2 C11 B1 -91.3(6) . . . . ? C23 Fe2 C11 B1 70.1(5) . . . . ? C15 Fe2 C11 B1 -126.5(4) . . . . ? C21 Fe2 C11 B1 -10.4(4) . . . . ? C22 Fe2 C11 B1 32.5(4) . . . . ? C12 Fe2 C11 B1 116.0(4) . . . . ? C15 C11 C12 C13 -0.9(4) . . . . ? B1 C11 C12 C13 170.0(3) . . . . ? Fe2 C11 C12 C13 -58.2(2) . . . . ? C15 C11 C12 Fe2 57.3(2) . . . . ? B1 C11 C12 Fe2 -131.8(3) . . . . ? C14 Fe2 C12 C13 38.7(2) . . . . ? C25 Fe2 C12 C13 158.1(5) . . . . ? C24 Fe2 C12 C13 -41.4(4) . . . . ? C23 Fe2 C12 C13 -78.5(3) . . . . ? C15 Fe2 C12 C13 82.9(2) . . . . ? C21 Fe2 C12 C13 -163.7(2) . . . . ? C22 Fe2 C12 C13 -122.0(2) . . . . ? C11 Fe2 C12 C13 121.4(3) . . . . ? C14 Fe2 C12 C11 -82.7(2) . . . . ? C25 Fe2 C12 C11 36.7(6) . . . . ? C13 Fe2 C12 C11 -121.4(3) . . . . ? C24 Fe2 C12 C11 -162.8(3) . . . . ? C23 Fe2 C12 C11 160.1(2) . . . . ? C15 Fe2 C12 C11 -38.52(19) . . . . ? C21 Fe2 C12 C11 74.9(2) . . . . ? C22 Fe2 C12 C11 116.6(2) . . . . ? C11 C12 C13 C14 0.9(4) . . . . ? Fe2 C12 C13 C14 -59.3(3) . . . . ? C11 C12 C13 Fe2 60.2(2) . . . . ? C14 Fe2 C13 C12 -118.1(3) . . . . ? C25 Fe2 C13 C12 -168.1(3) . . . . ? C24 Fe2 C13 C12 160.6(2) . . . . ? C23 Fe2 C13 C12 118.9(2) . . . . ? C15 Fe2 C13 C12 -79.8(2) . . . . ? C21 Fe2 C13 C12 53.0(6) . . . . ? C22 Fe2 C13 C12 79.2(3) . . . . ? C11 Fe2 C13 C12 -36.3(2) . . . . ? C25 Fe2 C13 C14 -50.0(4) . . . . ? C24 Fe2 C13 C14 -81.3(3) . . . . ? C23 Fe2 C13 C14 -123.1(2) . . . . ? C15 Fe2 C13 C14 38.3(2) . . . . ? C21 Fe2 C13 C14 171.1(5) . . . . ? C22 Fe2 C13 C14 -162.7(2) . . . . ? C12 Fe2 C13 C14 118.1(3) . . . . ? C11 Fe2 C13 C14 81.8(2) . . . . ? C12 C13 C14 C15 -0.5(4) . . . . ? Fe2 C13 C14 C15 -60.8(3) . . . . ? C12 C13 C14 Fe2 60.3(2) . . . . ? C25 Fe2 C14 C15 -85.6(3) . . . . ? C13 Fe2 C14 C15 118.1(3) . . . . ? C24 Fe2 C14 C15 -127.3(3) . . . . ? C23 Fe2 C14 C15 -166.8(2) . . . . ? C21 Fe2 C14 C15 -56.2(4) . . . . ? C22 Fe2 C14 C15 169.0(4) . . . . ? C12 Fe2 C14 C15 79.7(2) . . . . ? C11 Fe2 C14 C15 36.3(2) . . . . ? C25 Fe2 C14 C13 156.3(2) . . . . ? C24 Fe2 C14 C13 114.7(2) . . . . ? C23 Fe2 C14 C13 75.1(3) . . . . ? C15 Fe2 C14 C13 -118.1(3) . . . . ? C21 Fe2 C14 C13 -174.3(3) . . . . ? C22 Fe2 C14 C13 50.9(6) . . . . ? C12 Fe2 C14 C13 -38.3(2) . . . . ? C11 Fe2 C14 C13 -81.8(2) . . . . ? C13 C14 C15 C11 -0.1(4) . . . . ? Fe2 C14 C15 C11 -60.5(2) . . . . ? C13 C14 C15 Fe2 60.4(2) . . . . ? C12 C11 C15 C14 0.6(4) . . . . ? B1 C11 C15 C14 -169.4(3) . . . . ? Fe2 C11 C15 C14 58.1(3) . . . . ? C12 C11 C15 Fe2 -57.6(2) . . . . ? B1 C11 C15 Fe2 132.5(3) . . . . ? C25 Fe2 C15 C14 112.2(3) . . . . ? C13 Fe2 C15 C14 -38.7(2) . . . . ? C24 Fe2 C15 C14 70.3(3) . . . . ? C23 Fe2 C15 C14 36.9(6) . . . . ? C21 Fe2 C15 C14 155.1(2) . . . . ? C22 Fe2 C15 C14 -171.4(4) . . . . ? C12 Fe2 C15 C14 -82.9(3) . . . . ? C11 Fe2 C15 C14 -121.5(3) . . . . ? C14 Fe2 C15 C11 121.5(3) . . . . ? C25 Fe2 C15 C11 -126.4(2) . . . . ? C13 Fe2 C15 C11 82.8(2) . . . . ? C24 Fe2 C15 C11 -168.3(2) . . . . ? C23 Fe2 C15 C11 158.4(5) . . . . ? C21 Fe2 C15 C11 -83.5(2) . . . . ? C22 Fe2 C15 C11 -49.9(5) . . . . ? C12 Fe2 C15 C11 38.5(2) . . . . ? C14 Fe2 C21 C22 -160.1(3) . . . . ? C25 Fe2 C21 C22 -118.7(3) . . . . ? C13 Fe2 C21 C22 33.7(6) . . . . ? C24 Fe2 C21 C22 -80.8(2) . . . . ? C23 Fe2 C21 C22 -37.3(2) . . . . ? C15 Fe2 C21 C22 160.2(2) . . . . ? C12 Fe2 C21 C22 75.3(3) . . . . ? C11 Fe2 C21 C22 117.0(2) . . . . ? C14 Fe2 C21 C25 -41.4(4) . . . . ? C13 Fe2 C21 C25 152.3(5) . . . . ? C24 Fe2 C21 C25 37.9(3) . . . . ? C23 Fe2 C21 C25 81.3(3) . . . . ? C15 Fe2 C21 C25 -81.1(3) . . . . ? C22 Fe2 C21 C25 118.7(3) . . . . ? C12 Fe2 C21 C25 -166.0(2) . . . . ? C11 Fe2 C21 C25 -124.3(2) . . . . ? C25 C21 C22 C23 -0.2(4) . . . . ? Fe2 C21 C22 C23 58.8(2) . . . . ? C25 C21 C22 Fe2 -59.0(2) . . . . ? C14 Fe2 C22 C21 151.7(5) . . . . ? C25 Fe2 C22 C21 38.3(2) . . . . ? C13 Fe2 C22 C21 -169.1(2) . . . . ? C24 Fe2 C22 C21 82.4(3) . . . . ? C23 Fe2 C22 C21 119.9(3) . . . . ? C15 Fe2 C22 C21 -46.7(5) . . . . ? C12 Fe2 C22 C21 -126.0(2) . . . . ? C11 Fe2 C22 C21 -82.6(2) . . . . ? C14 Fe2 C22 C23 31.8(6) . . . . ? C25 Fe2 C22 C23 -81.6(3) . . . . ? C13 Fe2 C22 C23 71.0(3) . . . . ? C24 Fe2 C22 C23 -37.5(3) . . . . ? C15 Fe2 C22 C23 -166.6(4) . . . . ? C21 Fe2 C22 C23 -119.9(3) . . . . ? C12 Fe2 C22 C23 114.1(3) . . . . ? C11 Fe2 C22 C23 157.5(2) . . . . ? C21 C22 C23 C24 0.5(4) . . . . ? Fe2 C22 C23 C24 59.5(2) . . . . ? C21 C22 C23 Fe2 -59.0(2) . . . . ? C14 Fe2 C23 C24 72.1(3) . . . . ? C25 Fe2 C23 C24 -37.9(3) . . . . ? C13 Fe2 C23 C24 113.6(3) . . . . ? C15 Fe2 C23 C24 44.0(6) . . . . ? C21 Fe2 C23 C24 -82.1(3) . . . . ? C22 Fe2 C23 C24 -119.2(3) . . . . ? C12 Fe2 C23 C24 155.4(2) . . . . ? C11 Fe2 C23 C24 -171.8(3) . . . . ? C14 Fe2 C23 C22 -168.7(2) . . . . ? C25 Fe2 C23 C22 81.3(3) . . . . ? C13 Fe2 C23 C22 -127.2(2) . . . . ? C24 Fe2 C23 C22 119.2(3) . . . . ? C15 Fe2 C23 C22 163.2(5) . . . . ? C21 Fe2 C23 C22 37.1(2) . . . . ? C12 Fe2 C23 C22 -85.4(3) . . . . ? C11 Fe2 C23 C22 -52.7(5) . . . . ? C22 C23 C24 C25 -0.6(4) . . . . ? Fe2 C23 C24 C25 59.2(3) . . . . ? C22 C23 C24 Fe2 -59.8(2) . . . . ? C14 Fe2 C24 C23 -124.8(3) . . . . ? C25 Fe2 C24 C23 119.2(3) . . . . ? C13 Fe2 C24 C23 -82.4(3) . . . . ? C15 Fe2 C24 C23 -164.4(2) . . . . ? C21 Fe2 C24 C23 81.2(2) . . . . ? C22 Fe2 C24 C23 37.7(2) . . . . ? C12 Fe2 C24 C23 -53.3(4) . . . . ? C11 Fe2 C24 C23 168.4(5) . . . . ? C14 Fe2 C24 C25 116.0(3) . . . . ? C13 Fe2 C24 C25 158.4(2) . . . . ? C23 Fe2 C24 C25 -119.2(3) . . . . ? C15 Fe2 C24 C25 76.5(3) . . . . ? C21 Fe2 C24 C25 -38.0(2) . . . . ? C22 Fe2 C24 C25 -81.5(2) . . . . ? C12 Fe2 C24 C25 -172.5(3) . . . . ? C11 Fe2 C24 C25 49.2(6) . . . . ? C23 C24 C25 C21 0.5(4) . . . . ? Fe2 C24 C25 C21 60.1(3) . . . . ? C23 C24 C25 Fe2 -59.6(3) . . . . ? C22 C21 C25 C24 -0.2(4) . . . . ? Fe2 C21 C25 C24 -59.9(3) . . . . ? C22 C21 C25 Fe2 59.7(2) . . . . ? C14 Fe2 C25 C24 -79.9(3) . . . . ? C13 Fe2 C25 C24 -45.0(5) . . . . ? C23 Fe2 C25 C24 37.4(2) . . . . ? C15 Fe2 C25 C24 -123.3(2) . . . . ? C21 Fe2 C25 C24 118.9(3) . . . . ? C22 Fe2 C25 C24 81.3(3) . . . . ? C12 Fe2 C25 C24 166.8(5) . . . . ? C11 Fe2 C25 C24 -164.1(2) . . . . ? C14 Fe2 C25 C21 161.1(2) . . . . ? C13 Fe2 C25 C21 -163.9(3) . . . . ? C24 Fe2 C25 C21 -118.9(3) . . . . ? C23 Fe2 C25 C21 -81.5(2) . . . . ? C15 Fe2 C25 C21 117.8(2) . . . . ? C22 Fe2 C25 C21 -37.7(2) . . . . ? C12 Fe2 C25 C21 47.9(7) . . . . ? C11 Fe2 C25 C21 77.0(3) . . . . ? C11 B1 C31 C36 12.0(4) . . . . ? C1 B1 C31 C36 -107.5(3) . . . . ? C41 B1 C31 C36 133.0(3) . . . . ? C11 B1 C31 C32 -169.5(3) . . . . ? C1 B1 C31 C32 70.9(4) . . . . ? C41 B1 C31 C32 -48.5(4) . . . . ? C36 C31 C32 C33 1.0(5) . . . . ? B1 C31 C32 C33 -177.6(3) . . . . ? C31 C32 C33 C34 -0.4(5) . . . . ? C32 C33 C34 C35 -0.3(5) . . . . ? C33 C34 C35 C36 0.4(5) . . . . ? C34 C35 C36 C31 0.3(5) . . . . ? C32 C31 C36 C35 -0.9(5) . . . . ? B1 C31 C36 C35 177.6(3) . . . . ? C11 B1 C41 C42 -121.8(3) . . . . ? C31 B1 C41 C42 112.7(4) . . . . ? C1 B1 C41 C42 -7.2(5) . . . . ? C11 B1 C41 C46 59.3(4) . . . . ? C31 B1 C41 C46 -66.3(4) . . . . ? C1 B1 C41 C46 173.9(3) . . . . ? C46 C41 C42 C43 -1.3(5) . . . . ? B1 C41 C42 C43 179.7(3) . . . . ? C41 C42 C43 C44 -0.8(6) . . . . ? C42 C43 C44 C45 1.4(5) . . . . ? C43 C44 C45 C46 0.0(6) . . . . ? C44 C45 C46 C41 -2.3(6) . . . . ? C42 C41 C46 C45 2.8(5) . . . . ? B1 C41 C46 C45 -178.2(4) . . . . ? O61 Li1 O1 C51 146.0(5) . . . . ? O4 Li1 O1 C51 -115.3(5) . . . . ? O2' Li1 O1 C51 2.3(7) . . . . ? O3' Li1 O1 C51 -81.3(7) . . . . ? O1' Li1 O1 C51 61.1(8) . . . . ? O3 Li1 O1 C51 -42.6(8) . . . . ? O4' Li1 O1 C51 -123.8(7) . . . . ? O2 Li1 O1 C51 21.9(6) . . . . ? C55' Li1 O1 C51 -102.7(10) . . . . ? C51' Li1 O1 C51 23.8(8) . . . . ? C52' Li1 O1 C51 -4.5(7) . . . . ? O61 Li1 O1 C58 -93.6(7) . . . . ? O4 Li1 O1 C58 5.1(5) . . . . ? O2' Li1 O1 C58 122.7(6) . . . . ? O3' Li1 O1 C58 39.1(7) . . . . ? O1' Li1 O1 C58 -178.5(10) . . . . ? O3 Li1 O1 C58 77.8(7) . . . . ? O4' Li1 O1 C58 -3.4(6) . . . . ? O2 Li1 O1 C58 142.3(5) . . . . ? C55' Li1 O1 C58 17.7(11) . . . . ? C51' Li1 O1 C58 144.2(9) . . . . ? C52' Li1 O1 C58 115.9(7) . . . . ? O61 Li1 O2 C53 124.5(5) . . . . ? O4 Li1 O2 C53 -41.8(6) . . . . ? O1 Li1 O2 C53 -113.4(4) . . . . ? O2' Li1 O2 C53 15.7(7) . . . . ? O3' Li1 O2 C53 5.4(5) . . . . ? O1' Li1 O2 C53 -133.3(5) . . . . ? O3 Li1 O2 C53 26.0(4) . . . . ? O4' Li1 O2 C53 -82.1(6) . . . . ? C55' Li1 O2 C53 -13.6(12) . . . . ? C51' Li1 O2 C53 -115.7(9) . . . . ? C52' Li1 O2 C53 -56.7(7) . . . . ? O61 Li1 O2 C52 -112.3(6) . . . . ? O4 Li1 O2 C52 81.4(7) . . . . ? O1 Li1 O2 C52 9.8(6) . . . . ? O2' Li1 O2 C52 138.9(9) . . . . ? O3' Li1 O2 C52 128.6(6) . . . . ? O1' Li1 O2 C52 -10.1(6) . . . . ? O3 Li1 O2 C52 149.2(6) . . . . ? O4' Li1 O2 C52 41.1(7) . . . . ? C55' Li1 O2 C52 109.6(12) . . . . ? C51' Li1 O2 C52 7.5(12) . . . . ? C52' Li1 O2 C52 66.5(8) . . . . ? O61 Li1 O3 C55 120.0(6) . . . . ? O4 Li1 O3 C55 20.9(6) . . . . ? O1 Li1 O3 C55 -52.5(8) . . . . ? O2' Li1 O3 C55 -112.1(7) . . . . ? O3' Li1 O3 C55 24.9(6) . . . . ? O1' Li1 O3 C55 -92.0(9) . . . . ? O4' Li1 O3 C55 3.1(7) . . . . ? O2 Li1 O3 C55 -117.5(6) . . . . ? C55' Li1 O3 C55 25.6(11) . . . . ? C51' Li1 O3 C55 -94.8(8) . . . . ? C52' Li1 O3 C55 -87.8(7) . . . . ? O61 Li1 O3 C54 -117.8(7) . . . . ? O4 Li1 O3 C54 143.1(7) . . . . ? O1 Li1 O3 C54 69.7(9) . . . . ? O2' Li1 O3 C54 10.2(7) . . . . ? O3' Li1 O3 C54 147.2(8) . . . . ? O1' Li1 O3 C54 30.2(10) . . . . ? O4' Li1 O3 C54 125.3(7) . . . . ? O2 Li1 O3 C54 4.8(7) . . . . ? C55' Li1 O3 C54 147.8(12) . . . . ? C51' Li1 O3 C54 27.5(9) . . . . ? C52' Li1 O3 C54 34.4(8) . . . . ? O61 Li1 O4 C57 142.4(5) . . . . ? O1 Li1 O4 C57 21.2(5) . . . . ? O2' Li1 O4 C57 -73.4(7) . . . . ? O3' Li1 O4 C57 -118.7(6) . . . . ? O1' Li1 O4 C57 19.4(7) . . . . ? O3 Li1 O4 C57 -115.8(5) . . . . ? O4' Li1 O4 C57 33.2(6) . . . . ? O2 Li1 O4 C57 -49.2(7) . . . . ? C55' Li1 O4 C57 -126(2) . . . . ? C51' Li1 O4 C57 -9.6(8) . . . . ? C52' Li1 O4 C57 -41.7(7) . . . . ? O61 Li1 O4 C56 -93.9(6) . . . . ? O1 Li1 O4 C56 144.9(6) . . . . ? O2' Li1 O4 C56 50.3(8) . . . . ? O3' Li1 O4 C56 5.0(6) . . . . ? O1' Li1 O4 C56 143.1(7) . . . . ? O3 Li1 O4 C56 7.9(6) . . . . ? O4' Li1 O4 C56 156.9(9) . . . . ? O2 Li1 O4 C56 74.5(8) . . . . ? C55' Li1 O4 C56 -2(3) . . . . ? C51' Li1 O4 C56 114.1(8) . . . . ? C52' Li1 O4 C56 82.0(7) . . . . ? C58 O1 C51 C52 -166.7(8) . . . . ? Li1 O1 C51 C52 -45.3(8) . . . . ? C53 O2 C52 C51 84.8(8) . . . . ? Li1 O2 C52 C51 -34.9(8) . . . . ? O1 C51 C52 O2 52.5(9) . . . . ? C52 O2 C53 C54 -172.3(8) . . . . ? Li1 O2 C53 C54 -51.2(7) . . . . ? C55 O3 C54 C53 85.7(12) . . . . ? Li1 O3 C54 C53 -33.5(12) . . . . ? O2 C53 C54 O3 56.7(12) . . . . ? C54 O3 C55 C56 -165.4(9) . . . . ? Li1 O3 C55 C56 -44.0(8) . . . . ? C57 O4 C56 C55 90.5(9) . . . . ? Li1 O4 C56 C55 -32.2(9) . . . . ? O3 C55 C56 O4 50.8(9) . . . . ? C56 O4 C57 C58 -170.2(10) . . . . ? Li1 O4 C57 C58 -44.5(8) . . . . ? O4 C57 C58 O1 48.6(9) . . . . ? C51 O1 C58 C57 94.2(8) . . . . ? Li1 O1 C58 C57 -29.3(8) . . . . ? O61 Li1 O1' C51' 139.3(12) . . . . ? O4 Li1 O1' C51' -106.7(13) . . . . ? O1 Li1 O1' C51' -110.5(15) . . . . ? O2' Li1 O1' C51' 10.5(13) . . . . ? O3' Li1 O1' C51' -55.7(16) . . . . ? O3 Li1 O1' C51' -5.8(16) . . . . ? O4' Li1 O1' C51' -114.4(13) . . . . ? O2 Li1 O1' C51' 23.4(12) . . . . ? C55' Li1 O1' C51' -89.8(18) . . . . ? C52' Li1 O1' C51' -10.7(13) . . . . ? O61 Li1 O1' C58' -87.9(9) . . . . ? O4 Li1 O1' C58' 26.1(9) . . . . ? O1 Li1 O1' C58' 22.3(8) . . . . ? O2' Li1 O1' C58' 143.3(9) . . . . ? O3' Li1 O1' C58' 77.1(11) . . . . ? O3 Li1 O1' C58' 127.0(9) . . . . ? O4' Li1 O1' C58' 18.4(8) . . . . ? O2 Li1 O1' C58' 156.2(9) . . . . ? C55' Li1 O1' C58' 43.1(15) . . . . ? C51' Li1 O1' C58' 132.8(16) . . . . ? C52' Li1 O1' C58' 122.2(10) . . . . ? O61 Li1 O2' C53' 85.0(16) . . . . ? O4 Li1 O2' C53' -47.9(16) . . . . ? O1 Li1 O2' C53' -134.7(15) . . . . ? O3' Li1 O2' C53' -15.2(15) . . . . ? O1' Li1 O2' C53' -158.4(15) . . . . ? O3 Li1 O2' C53' 7.3(15) . . . . ? O4' Li1 O2' C53' -86.7(16) . . . . ? O2 Li1 O2' C53' 174.9(18) . . . . ? C55' Li1 O2' C53' -29.2(18) . . . . ? C51' Li1 O2' C53' -152.7(16) . . . . ? C52' Li1 O2' C53' -122.7(18) . . . . ? O61 Li1 O2' C52' -152.2(9) . . . . ? O4 Li1 O2' C52' 74.8(10) . . . . ? O1 Li1 O2' C52' -12.0(9) . . . . ? O3' Li1 O2' C52' 107.6(9) . . . . ? O1' Li1 O2' C52' -35.7(9) . . . . ? O3 Li1 O2' C52' 130.1(9) . . . . ? O4' Li1 O2' C52' 36.1(11) . . . . ? O2 Li1 O2' C52' -62.4(10) . . . . ? C55' Li1 O2' C52' 93.5(13) . . . . ? C51' Li1 O2' C52' -30.0(10) . . . . ? O61 Li1 O3' C55' 86(2) . . . . ? O4 Li1 O3' C55' -6.6(19) . . . . ? O1 Li1 O3' C55' -54(2) . . . . ? O2' Li1 O3' C55' -147(2) . . . . ? O1' Li1 O3' C55' -80(2) . . . . ? O3 Li1 O3' C55' 179(2) . . . . ? O4' Li1 O3' C55' -22(2) . . . . ? O2 Li1 O3' C55' -142.7(19) . . . . ? C51' Li1 O3' C55' -106(2) . . . . ? C52' Li1 O3' C55' -117(2) . . . . ? O61 Li1 O3' C54' -143.5(8) . . . . ? O4 Li1 O3' C54' 124.3(9) . . . . ? O1 Li1 O3' C54' 76.6(9) . . . . ? O2' Li1 O3' C54' -16.2(8) . . . . ? O1' Li1 O3' C54' 50.4(12) . . . . ? O3 Li1 O3' C54' -50.4(7) . . . . ? O4' Li1 O3' C54' 109.0(8) . . . . ? O2 Li1 O3' C54' -11.8(9) . . . . ? C55' Li1 O3' C54' 131(2) . . . . ? C51' Li1 O3' C54' 24.6(11) . . . . ? C52' Li1 O3' C54' 13.7(9) . . . . ? O61 Li1 O4' C57' 106.9(19) . . . . ? O4 Li1 O4' C57' -173(2) . . . . ? O1 Li1 O4' C57' -8.8(19) . . . . ? O2' Li1 O4' C57' -80(2) . . . . ? O3' Li1 O4' C57' -152(2) . . . . ? O1' Li1 O4' C57' -6.5(19) . . . . ? O3 Li1 O4' C57' -140.2(19) . . . . ? O2 Li1 O4' C57' -50(2) . . . . ? C55' Li1 O4' C57' -164(2) . . . . ? C51' Li1 O4' C57' -31(2) . . . . ? C52' Li1 O4' C57' -62(2) . . . . ? O61 Li1 O4' C56' -112.8(11) . . . . ? O4 Li1 O4' C56' -33.1(9) . . . . ? O1 Li1 O4' C56' 131.5(12) . . . . ? O2' Li1 O4' C56' 60.3(12) . . . . ? O3' Li1 O4' C56' -12.0(10) . . . . ? O1' Li1 O4' C56' 133.9(11) . . . . ? O3 Li1 O4' C56' 0.1(11) . . . . ? O2 Li1 O4' C56' 90.5(11) . . . . ? C55' Li1 O4' C56' -23.3(14) . . . . ? C51' Li1 O4' C56' 109.6(11) . . . . ? C52' Li1 O4' C56' 78.3(11) . . . . ? C58' O1' C51' C52' -102(2) . . . . ? Li1 O1' C51' C52' 19(2) . . . . ? C58' O1' C51' Li1 -121.6(17) . . . . ? O61 Li1 C51' O1' -54.8(15) . . . . ? O4 Li1 C51' O1' 85.4(13) . . . . ? O1 Li1 C51' O1' 38.6(10) . . . . ? O2' Li1 C51' O1' -167.4(15) . . . . ? O3' Li1 C51' O1' 141.5(12) . . . . ? O3 Li1 C51' O1' 175.6(12) . . . . ? O4' Li1 C51' O1' 63.3(13) . . . . ? O2 Li1 C51' O1' -144.5(18) . . . . ? C55' Li1 C51' O1' 110.8(16) . . . . ? C52' Li1 C51' O1' 163(2) . . . . ? O61 Li1 C51' C52' 142.6(11) . . . . ? O4 Li1 C51' C52' -77.2(12) . . . . ? O1 Li1 C51' C52' -124.0(14) . . . . ? O2' Li1 C51' C52' 30.0(10) . . . . ? O3' Li1 C51' C52' -21.2(14) . . . . ? O1' Li1 C51' C52' -163(2) . . . . ? O3 Li1 C51' C52' 13.0(13) . . . . ? O4' Li1 C51' C52' -99.3(12) . . . . ? O2 Li1 C51' C52' 52.9(11) . . . . ? C55' Li1 C51' C52' -51.8(17) . . . . ? C53' O2' C52' C51' 167.7(17) . . . . ? Li1 O2' C52' C51' 51.5(14) . . . . ? C53' O2' C52' Li1 116.2(16) . . . . ? O1' C51' C52' O2' -50(2) . . . . ? Li1 C51' C52' O2' -36.0(9) . . . . ? O1' C51' C52' Li1 -14.4(17) . . . . ? O61 Li1 C52' O2' 53.6(13) . . . . ? O4 Li1 C52' O2' -117.5(9) . . . . ? O1 Li1 C52' O2' 167.0(10) . . . . ? O3' Li1 C52' O2' -70.4(9) . . . . ? O1' Li1 C52' O2' 136.8(11) . . . . ? O3 Li1 C52' O2' -39.6(8) . . . . ? O4' Li1 C52' O2' -149.9(9) . . . . ? O2 Li1 C52' O2' 51.5(8) . . . . ? C55' Li1 C52' O2' -93.8(13) . . . . ? C51' Li1 C52' O2' 127.7(17) . . . . ? O61 Li1 C52' C51' -74.1(16) . . . . ? O4 Li1 C52' C51' 114.8(12) . . . . ? O1 Li1 C52' C51' 39.3(11) . . . . ? O2' Li1 C52' C51' -127.7(17) . . . . ? O3' Li1 C52' C51' 162.0(12) . . . . ? O1' Li1 C52' C51' 9.2(11) . . . . ? O3 Li1 C52' C51' -167.3(13) . . . . ? O4' Li1 C52' C51' 82.4(12) . . . . ? O2 Li1 C52' C51' -76.1(13) . . . . ? C55' Li1 C52' C51' 138.5(15) . . . . ? C52' O2' C53' C54' -67(3) . . . . ? Li1 O2' C53' C54' 46(3) . . . . ? C55' O3' C54' C53' 167(2) . . . . ? Li1 O3' C54' C53' 41.5(18) . . . . ? O2' C53' C54' O3' -58(3) . . . . ? C54' O3' C55' C56' -75(3) . . . . ? Li1 O3' C55' C56' 51(3) . . . . ? C54' O3' C55' Li1 -126.8(17) . . . . ? O61 Li1 C55' O3' -99.9(18) . . . . ? O4 Li1 C55' O3' 167(4) . . . . ? O1 Li1 C55' O3' 133.8(17) . . . . ? O2' Li1 C55' O3' 33.4(19) . . . . ? O1' Li1 C55' O3' 124.0(17) . . . . ? O3 Li1 C55' O3' -0.8(13) . . . . ? O4' Li1 C55' O3' 154(2) . . . . ? O2 Li1 C55' O3' 46(2) . . . . ? C51' Li1 C55' O3' 91(2) . . . . ? C52' Li1 C55' O3' 65.7(19) . . . . ? O61 Li1 C55' C56' 126.3(15) . . . . ? O4 Li1 C55' C56' 33.6(14) . . . . ? O1 Li1 C55' C56' -0.1(18) . . . . ? O2' Li1 C55' C56' -100.5(16) . . . . ? O3' Li1 C55' C56' -134(3) . . . . ? O1' Li1 C55' C56' -10(2) . . . . ? O3 Li1 C55' C56' -134.6(19) . . . . ? O4' Li1 C55' C56' 19.8(12) . . . . ? O2 Li1 C55' C56' -88.0(18) . . . . ? C51' Li1 C55' C56' -43(2) . . . . ? C52' Li1 C55' C56' -68.1(17) . . . . ? C57' O4' C56' C55' 163(3) . . . . ? Li1 O4' C56' C55' 35(2) . . . . ? O3' C55' C56' O4' -60(3) . . . . ? Li1 C55' C56' O4' -25.3(14) . . . . ? C56' O4' C57' C58' -145(3) . . . . ? Li1 O4' C57' C58' -14(5) . . . . ? C56' O4' C57' Li1 -131(2) . . . . ? O61 Li1 C57' C58' 86(2) . . . . ? O4 Li1 C57' C58' 174(3) . . . . ? O1 Li1 C57' C58' -26.9(12) . . . . ? O2' Li1 C57' C58' -77(2) . . . . ? O3' Li1 C57' C58' -162.7(19) . . . . ? O1' Li1 C57' C58' -18.7(16) . . . . ? O3 Li1 C57' C58' -139.7(16) . . . . ? O4' Li1 C57' C58' 169(4) . . . . ? O2 Li1 C57' C58' -52(2) . . . . ? C55' Li1 C57' C58' -177(2) . . . . ? C51' Li1 C57' C58' -44(2) . . . . ? C52' Li1 C57' C58' -73(2) . . . . ? O61 Li1 C57' O4' -83.8(18) . . . . ? O4 Li1 C57' O4' 4.2(13) . . . . ? O1 Li1 C57' O4' 164(3) . . . . ? O2' Li1 C57' O4' 113.8(18) . . . . ? O3' Li1 C57' O4' 28(2) . . . . ? O1' Li1 C57' O4' 172(2) . . . . ? O3 Li1 C57' O4' 51(2) . . . . ? O2 Li1 C57' O4' 138.3(17) . . . . ? C55' Li1 C57' O4' 13.6(19) . . . . ? C51' Li1 C57' O4' 147(2) . . . . ? C52' Li1 C57' O4' 117.6(18) . . . . ? O4' C57' C58' O1' 33(5) . . . . ? Li1 C57' C58' O1' 21.8(17) . . . . ? C51' O1' C58' C57' 92(3) . . . . ? Li1 O1' C58' C57' -30(3) . . . . ? O4 Li1 O61 C62 -66.1(5) . . . . ? O1 Li1 O61 C62 23.2(7) . . . . ? O2' Li1 O61 C62 155.0(6) . . . . ? O3' Li1 O61 C62 -115.9(5) . . . . ? O1' Li1 O61 C62 54.2(7) . . . . ? O3 Li1 O61 C62 -150.5(5) . . . . ? O4' Li1 O61 C62 -32.5(6) . . . . ? O2 Li1 O61 C62 123.8(5) . . . . ? C55' Li1 O61 C62 -89.7(10) . . . . ? C51' Li1 O61 C62 78.4(9) . . . . ? C52' Li1 O61 C62 122.6(10) . . . . ? O4 Li1 O61 C65 69.4(5) . . . . ? O1 Li1 O61 C65 158.7(5) . . . . ? O2' Li1 O61 C65 -69.6(7) . . . . ? O3' Li1 O61 C65 19.5(6) . . . . ? O1' Li1 O61 C65 -170.4(6) . . . . ? O3 Li1 O61 C65 -15.1(6) . . . . ? O4' Li1 O61 C65 102.9(6) . . . . ? O2 Li1 O61 C65 -100.7(6) . . . . ? C55' Li1 O61 C65 45.8(11) . . . . ? C51' Li1 O61 C65 -146.2(8) . . . . ? C52' Li1 O61 C65 -101.9(11) . . . . ? C65 O61 C62 C63 3.1(8) . . . . ? Li1 O61 C62 C63 141.7(6) . . . . ? O61 C62 C63 C64 17.5(10) . . . . ? C62 C63 C64 C65 -30.6(10) . . . . ? C62 O61 C65 C64 -21.7(8) . . . . ? Li1 O61 C65 C64 -162.6(5) . . . . ? C63 C64 C65 O61 32.0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.720 _refine_diff_density_min -0.433 _refine_diff_density_rms 0.064 # Attachment 'CompdLi[11].cif' data_wa847 _database_code_depnum_ccdc_archive 'CCDC 710783' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H68 B Fe4 Li O4' _chemical_formula_weight 1046.25 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.9829(9) _cell_length_b 20.0854(10) _cell_length_c 16.7066(9) _cell_angle_alpha 90.00 _cell_angle_beta 100.813(5) _cell_angle_gamma 90.00 _cell_volume 4938.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 24048 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.9 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2192 _exptl_absorpt_coefficient_mu 1.198 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6656 _exptl_absorpt_correction_T_max 0.7005 _exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 30721 _diffrn_reflns_av_R_equivalents 0.0628 _diffrn_reflns_av_sigmaI/netI 0.0532 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.34 _diffrn_reflns_theta_max 25.63 _reflns_number_total 9233 _reflns_number_gt 6976 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material SHELXL97 _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^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9233 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0586 _refine_ls_R_factor_gt 0.0394 _refine_ls_wR_factor_ref 0.0965 _refine_ls_wR_factor_gt 0.0901 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 0.961 _refine_ls_shift/su_max 0.001 _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 B1 B 0.6346(2) 0.56157(13) 0.25827(17) 0.0230(6) Uani 1 1 d . . . Fe1 Fe 0.44875(3) 0.491202(18) 0.32745(2) 0.02961(11) Uani 1 1 d . . . Fe2 Fe 0.60361(3) 0.730819(18) 0.23570(3) 0.03028(11) Uani 1 1 d . . . Fe3 Fe 0.68446(3) 0.476005(19) 0.09348(2) 0.02904(11) Uani 1 1 d . . . Fe4 Fe 0.81119(3) 0.505157(18) 0.41688(2) 0.02564(10) Uani 1 1 d . . . C1 C 0.54831(18) 0.56222(12) 0.30668(15) 0.0235(5) Uani 1 1 d . . . C2 C 0.5491(2) 0.55010(13) 0.39129(16) 0.0287(6) Uani 1 1 d . . . H2 H 0.6000 0.5340 0.4289 0.034 Uiso 1 1 calc R . . C3 C 0.4625(2) 0.56568(14) 0.41141(18) 0.0345(7) Uani 1 1 d . . . H3 H 0.4469 0.5630 0.4639 0.041 Uiso 1 1 calc R . . C4 C 0.4044(2) 0.58586(13) 0.33820(18) 0.0332(7) Uani 1 1 d . . . H4 H 0.3427 0.5992 0.3325 0.040 Uiso 1 1 calc R . . C5 C 0.45650(19) 0.58232(12) 0.27437(17) 0.0276(6) Uani 1 1 d . . . H5 H 0.4335 0.5919 0.2186 0.033 Uiso 1 1 calc R . . C6 C 0.4791(3) 0.40045(15) 0.2844(3) 0.0534(10) Uani 1 1 d . . . H6 H 0.5302 0.3903 0.2606 0.064 Uiso 1 1 calc R . . C7 C 0.4738(3) 0.39519(16) 0.3655(3) 0.0607(11) Uani 1 1 d . . . H7 H 0.5221 0.3802 0.4068 0.073 Uiso 1 1 calc R . . C8 C 0.3923(4) 0.41375(19) 0.3788(3) 0.0694(13) Uani 1 1 d . . . H8 H 0.3750 0.4147 0.4306 0.083 Uiso 1 1 calc R . . C9 C 0.3380(3) 0.43101(18) 0.3078(4) 0.0722(14) Uani 1 1 d . . . H9 H 0.2764 0.4448 0.3013 0.087 Uiso 1 1 calc R . . C10 C 0.3911(4) 0.42459(17) 0.2420(2) 0.0870(19) Uani 1 1 d . . . H10 H 0.3724 0.4340 0.1856 0.104 Uiso 1 1 calc R . . C11 C 0.6360(2) 0.63183(13) 0.20700(16) 0.0278(6) Uani 1 1 d . . . C12 C 0.7117(2) 0.67697(14) 0.2124(2) 0.0403(8) Uani 1 1 d . . . H12 H 0.7681 0.6721 0.2489 0.048 Uiso 1 1 calc R . . C13 C 0.6896(3) 0.73012(15) 0.1552(2) 0.0543(11) Uani 1 1 d . . . H13 H 0.7285 0.7657 0.1464 0.065 Uiso 1 1 calc R . . C14 C 0.5990(3) 0.71998(15) 0.1139(2) 0.0473(9) Uani 1 1 d . . . H14 H 0.5660 0.7477 0.0727 0.057 Uiso 1 1 calc R . . C15 C 0.5664(2) 0.66071(13) 0.14552(17) 0.0344(7) Uani 1 1 d . . . H15 H 0.5073 0.6428 0.1285 0.041 Uiso 1 1 calc R . . C16 C 0.5655(2) 0.72751(14) 0.34725(18) 0.0373(7) Uani 1 1 d . . . H16 H 0.5631 0.6888 0.3795 0.045 Uiso 1 1 calc R . . C17 C 0.6421(3) 0.77009(16) 0.3505(2) 0.0475(8) Uani 1 1 d . . . H17 H 0.6997 0.7648 0.3850 0.057 Uiso 1 1 calc R . . C18 C 0.6166(3) 0.82224(15) 0.2925(2) 0.0517(9) Uani 1 1 d . . . H18 H 0.6543 0.8580 0.2821 0.062 Uiso 1 1 calc R . . C19 C 0.5252(3) 0.81138(15) 0.2533(2) 0.0487(9) Uani 1 1 d . . . H19 H 0.4911 0.8382 0.2117 0.058 Uiso 1 1 calc R . . C20 C 0.4939(2) 0.75249(14) 0.2880(2) 0.0378(7) Uani 1 1 d . . . H20 H 0.4349 0.7336 0.2735 0.045 Uiso 1 1 calc R . . C21 C 0.62411(18) 0.49879(12) 0.19496(16) 0.0248(5) Uani 1 1 d . . . C22 C 0.5581(2) 0.49129(14) 0.12111(17) 0.0321(6) Uani 1 1 d . . . H22 H 0.5161 0.5246 0.0980 0.039 Uiso 1 1 calc R . . C23 C 0.5647(2) 0.42611(15) 0.08726(18) 0.0371(7) Uani 1 1 d . . . H23 H 0.5281 0.4090 0.0390 0.044 Uiso 1 1 calc R . . C24 C 0.6360(2) 0.39198(14) 0.13907(18) 0.0355(7) Uani 1 1 d . . . H24 H 0.6562 0.3480 0.1317 0.043 Uiso 1 1 calc R . . C25 C 0.6720(2) 0.43600(12) 0.20453(16) 0.0277(6) Uani 1 1 d . . . H25 H 0.7204 0.4254 0.2481 0.033 Uiso 1 1 calc R . . C26 C 0.7753(3) 0.55018(17) 0.0845(2) 0.0482(9) Uani 1 1 d . . . H26 H 0.7902 0.5864 0.1212 0.058 Uiso 1 1 calc R . . C27 C 0.7053(3) 0.54959(17) 0.0142(2) 0.0485(9) Uani 1 1 d . . . H27 H 0.6652 0.5854 -0.0043 0.058 Uiso 1 1 calc R . . C28 C 0.7056(3) 0.48593(18) -0.02389(19) 0.0484(8) Uani 1 1 d . . . H28 H 0.6658 0.4716 -0.0720 0.058 Uiso 1 1 calc R . . C29 C 0.7770(2) 0.44758(17) 0.02403(19) 0.0455(8) Uani 1 1 d . . . H29 H 0.7931 0.4032 0.0130 0.055 Uiso 1 1 calc R . . C30 C 0.8194(2) 0.48688(17) 0.0904(2) 0.0451(8) Uani 1 1 d . . . H30 H 0.8687 0.4735 0.1317 0.054 Uiso 1 1 calc R . . C31 C 0.73267(19) 0.56238(11) 0.32187(15) 0.0239(5) Uani 1 1 d . . . C32 C 0.75489(19) 0.59860(12) 0.39726(17) 0.0282(6) Uani 1 1 d . . . H32 H 0.7114 0.6172 0.4255 0.034 Uiso 1 1 calc R . . C33 C 0.8509(2) 0.60280(13) 0.42404(18) 0.0339(6) Uani 1 1 d . . . H33 H 0.8818 0.6249 0.4715 0.041 Uiso 1 1 calc R . . C34 C 0.8922(2) 0.56751(14) 0.36602(18) 0.0333(6) Uani 1 1 d . . . H34 H 0.9554 0.5615 0.3678 0.040 Uiso 1 1 calc R . . C35 C 0.81986(19) 0.54296(12) 0.30483(16) 0.0267(6) Uani 1 1 d . . . H35 H 0.8282 0.5173 0.2590 0.032 Uiso 1 1 calc R . . C36 C 0.7412(3) 0.42061(15) 0.4340(2) 0.0458(8) Uani 1 1 d . . . H36 H 0.6827 0.4087 0.4048 0.055 Uiso 1 1 calc R . . C37 C 0.7603(2) 0.45858(16) 0.5077(2) 0.0440(8) Uani 1 1 d . . . H37 H 0.7167 0.4760 0.5367 0.053 Uiso 1 1 calc R . . C38 C 0.8560(2) 0.46547(16) 0.52965(19) 0.0437(8) Uani 1 1 d . . . H38 H 0.8877 0.4887 0.5759 0.052 Uiso 1 1 calc R . . C39 C 0.8966(2) 0.43171(15) 0.47066(19) 0.0427(8) Uani 1 1 d . . . H39 H 0.9598 0.4285 0.4706 0.051 Uiso 1 1 calc R . . C40 C 0.8260(3) 0.40392(14) 0.4124(2) 0.0430(8) Uani 1 1 d . . . H40 H 0.8338 0.3783 0.3663 0.052 Uiso 1 1 calc R . . Li1 Li 0.5720(4) 0.8340(3) 0.6573(3) 0.0476(14) Uani 1 1 d . . . O41 O 0.5884(2) 0.92742(11) 0.67818(14) 0.0567(7) Uani 1 1 d . . . C42 C 0.6158(3) 0.95291(17) 0.7586(2) 0.0594(10) Uani 1 1 d . . . H42A H 0.6828 0.9542 0.7739 0.071 Uiso 1 1 calc R . . H42B H 0.5917 0.9248 0.7984 0.071 Uiso 1 1 calc R . . C43 C 0.5767(3) 1.02222(16) 0.7566(2) 0.0501(9) Uani 1 1 d . . . H43A H 0.6137 1.0511 0.7981 0.060 Uiso 1 1 calc R . . H43B H 0.5133 1.0215 0.7657 0.060 Uiso 1 1 calc R . . C44 C 0.5811(3) 1.04548(17) 0.6707(2) 0.0515(9) Uani 1 1 d . . . H44A H 0.5316 1.0773 0.6505 0.062 Uiso 1 1 calc R . . H44B H 0.6402 1.0670 0.6690 0.062 Uiso 1 1 calc R . . C45 C 0.5701(3) 0.98266(19) 0.6216(2) 0.0609(11) Uani 1 1 d . . . H45A H 0.5076 0.9795 0.5896 0.073 Uiso 1 1 calc R . . H45B H 0.6132 0.9821 0.5833 0.073 Uiso 1 1 calc R . . O51 O 0.67867(17) 0.80348(11) 0.61927(15) 0.0491(6) Uani 1 1 d . . . C52 C 0.6744(3) 0.7400(2) 0.5810(3) 0.0681(12) Uani 1 1 d . . . H52A H 0.6448 0.7435 0.5230 0.082 Uiso 1 1 calc R . . H52B H 0.6393 0.7084 0.6084 0.082 Uiso 1 1 calc R . . C53 C 0.7708(3) 0.7167(2) 0.5883(3) 0.0830(15) Uani 1 1 d . . . H53A H 0.7789 0.6906 0.5400 0.100 Uiso 1 1 calc R . . H53B H 0.7897 0.6893 0.6378 0.100 Uiso 1 1 calc R . . C54 C 0.8235(3) 0.7811(2) 0.5939(3) 0.0692(12) Uani 1 1 d . . . H54A H 0.8224 0.8007 0.5394 0.083 Uiso 1 1 calc R . . H54B H 0.8873 0.7748 0.6218 0.083 Uiso 1 1 calc R . . C55 C 0.7712(3) 0.82330(17) 0.6441(2) 0.0544(9) Uani 1 1 d . . . H55A H 0.7923 0.8150 0.7030 0.065 Uiso 1 1 calc R . . H55B H 0.7786 0.8712 0.6331 0.065 Uiso 1 1 calc R . . O61 O 0.46930(17) 0.81446(12) 0.57361(14) 0.0497(6) Uani 1 1 d . . . C62 C 0.4475(3) 0.84390(19) 0.4925(2) 0.0543(9) Uani 1 1 d . . . H62A H 0.4998 0.8399 0.4643 0.065 Uiso 1 1 calc R . . H62B H 0.4323 0.8916 0.4962 0.065 Uiso 1 1 calc R . . C63 C 0.3672(3) 0.80613(18) 0.4471(2) 0.0526(9) Uani 1 1 d . . . H63A H 0.3098 0.8302 0.4485 0.063 Uiso 1 1 calc R . . H63B H 0.3728 0.7990 0.3896 0.063 Uiso 1 1 calc R . . C64 C 0.3705(3) 0.74134(18) 0.4920(2) 0.0619(11) Uani 1 1 d . . . H64A H 0.4132 0.7097 0.4737 0.074 Uiso 1 1 calc R . . H64B H 0.3096 0.7206 0.4853 0.074 Uiso 1 1 calc R . . C65 C 0.4047(3) 0.76381(18) 0.5800(2) 0.0561(10) Uani 1 1 d . . . H65A H 0.3541 0.7816 0.6043 0.067 Uiso 1 1 calc R . . H65B H 0.4334 0.7264 0.6139 0.067 Uiso 1 1 calc R . . O71 O 0.56418(17) 0.78742(11) 0.75776(14) 0.0489(6) Uani 1 1 d . . . C72 C 0.6396(3) 0.7585(2) 0.8126(2) 0.0582(10) Uani 1 1 d . . . H72A H 0.6883 0.7920 0.8285 0.070 Uiso 1 1 calc R . . H72B H 0.6648 0.7205 0.7864 0.070 Uiso 1 1 calc R . . C73 C 0.6038(4) 0.7353(3) 0.8866(3) 0.0789(14) Uani 1 1 d . . . H73A H 0.5927 0.6867 0.8843 0.095 Uiso 1 1 calc R . . H73B H 0.6474 0.7458 0.9373 0.095 Uiso 1 1 calc R . . C74 C 0.5185(3) 0.7719(2) 0.8837(2) 0.0609(10) Uani 1 1 d . . . H74A H 0.5294 0.8154 0.9117 0.073 Uiso 1 1 calc R . . H74B H 0.4751 0.7459 0.9092 0.073 Uiso 1 1 calc R . . C75 C 0.4836(3) 0.78101(19) 0.7938(2) 0.0520(9) Uani 1 1 d . . . H75A H 0.4469 0.7421 0.7709 0.062 Uiso 1 1 calc R . . H75B H 0.4454 0.8215 0.7836 0.062 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 B1 0.0205(16) 0.0225(13) 0.0261(14) 0.0044(11) 0.0046(12) 0.0044(11) Fe1 0.0246(2) 0.02482(19) 0.0409(2) 0.00233(16) 0.01003(17) -0.00193(16) Fe2 0.0285(2) 0.02237(18) 0.0425(2) 0.00570(16) 0.01324(18) 0.00455(16) Fe3 0.0276(2) 0.0351(2) 0.0249(2) 0.00045(15) 0.00624(16) 0.00597(17) Fe4 0.0227(2) 0.02678(19) 0.0258(2) 0.00099(14) 0.00015(15) 0.00465(16) C1 0.0217(15) 0.0202(11) 0.0287(13) 0.0000(9) 0.0048(11) 0.0021(10) C2 0.0246(16) 0.0318(13) 0.0297(14) 0.0031(11) 0.0048(12) -0.0016(11) C3 0.0348(18) 0.0366(14) 0.0355(16) -0.0024(12) 0.0151(14) -0.0043(13) C4 0.0227(16) 0.0278(13) 0.0513(18) 0.0008(12) 0.0128(14) 0.0017(12) C5 0.0235(15) 0.0254(12) 0.0341(15) 0.0026(10) 0.0056(12) 0.0034(11) C6 0.058(3) 0.0288(15) 0.082(3) -0.0111(16) 0.035(2) -0.0114(16) C7 0.078(3) 0.0300(16) 0.072(3) 0.0108(16) 0.009(2) -0.0005(18) C8 0.080(4) 0.047(2) 0.090(3) 0.003(2) 0.040(3) -0.018(2) C9 0.030(2) 0.0392(19) 0.147(5) -0.013(2) 0.016(3) -0.0092(16) C10 0.168(6) 0.0298(17) 0.044(2) 0.0014(15) -0.031(3) -0.041(3) C11 0.0266(16) 0.0277(12) 0.0323(14) 0.0053(11) 0.0133(12) 0.0078(11) C12 0.0301(18) 0.0301(14) 0.066(2) 0.0147(14) 0.0215(16) 0.0056(12) C13 0.061(3) 0.0324(16) 0.083(3) 0.0273(16) 0.049(2) 0.0177(16) C14 0.066(3) 0.0382(16) 0.0440(18) 0.0198(14) 0.0266(18) 0.0269(16) C15 0.045(2) 0.0308(14) 0.0292(15) 0.0064(11) 0.0108(13) 0.0173(13) C16 0.042(2) 0.0327(14) 0.0388(16) -0.0067(12) 0.0117(14) -0.0055(13) C17 0.039(2) 0.0496(19) 0.053(2) -0.0098(15) 0.0061(16) -0.0124(16) C18 0.059(3) 0.0289(15) 0.073(2) -0.0055(15) 0.025(2) -0.0130(15) C19 0.059(3) 0.0294(15) 0.061(2) 0.0003(14) 0.0193(19) 0.0150(15) C20 0.0320(18) 0.0336(14) 0.0505(18) -0.0124(13) 0.0145(14) 0.0026(13) C21 0.0195(14) 0.0277(12) 0.0285(13) 0.0028(10) 0.0078(11) 0.0039(10) C22 0.0256(16) 0.0354(14) 0.0339(15) 0.0001(11) 0.0020(12) 0.0066(12) C23 0.0347(18) 0.0418(16) 0.0339(16) -0.0101(12) 0.0043(13) -0.0006(14) C24 0.0385(19) 0.0323(14) 0.0374(16) -0.0042(12) 0.0113(14) 0.0031(13) C25 0.0304(16) 0.0270(12) 0.0263(13) 0.0019(10) 0.0070(12) 0.0048(11) C26 0.052(2) 0.0529(19) 0.0470(19) -0.0017(15) 0.0280(18) -0.0101(17) C27 0.055(2) 0.0494(18) 0.047(2) 0.0151(15) 0.0243(18) 0.0116(17) C28 0.051(2) 0.069(2) 0.0281(16) 0.0025(15) 0.0144(15) 0.0100(18) C29 0.048(2) 0.0551(19) 0.0378(17) -0.0015(14) 0.0207(16) 0.0109(16) C30 0.0333(19) 0.066(2) 0.0375(17) 0.0063(15) 0.0116(14) 0.0057(16) C31 0.0224(15) 0.0194(11) 0.0292(13) 0.0053(10) 0.0027(11) 0.0032(10) C32 0.0235(15) 0.0252(12) 0.0359(15) -0.0034(11) 0.0052(12) 0.0020(11) C33 0.0272(16) 0.0303(13) 0.0416(16) -0.0065(12) -0.0006(13) 0.0010(12) C34 0.0205(16) 0.0360(14) 0.0441(17) 0.0017(12) 0.0075(13) 0.0025(12) C35 0.0198(15) 0.0279(12) 0.0324(14) 0.0028(10) 0.0046(11) 0.0040(11) C36 0.043(2) 0.0337(15) 0.055(2) 0.0179(14) -0.0047(16) -0.0047(14) C37 0.044(2) 0.0483(17) 0.0426(18) 0.0165(14) 0.0147(16) 0.0099(15) C38 0.047(2) 0.0500(18) 0.0303(16) 0.0067(13) -0.0027(14) 0.0096(16) C39 0.039(2) 0.0416(16) 0.0448(18) 0.0130(14) 0.0008(15) 0.0164(14) C40 0.058(2) 0.0271(14) 0.0410(17) 0.0038(12) 0.0015(16) 0.0071(14) Li1 0.055(4) 0.047(3) 0.039(3) -0.003(2) 0.006(3) 0.001(3) O41 0.086(2) 0.0431(12) 0.0402(13) -0.0036(10) 0.0093(13) 0.0007(13) C42 0.081(3) 0.0437(19) 0.049(2) 0.0009(15) 0.001(2) 0.0058(19) C43 0.060(3) 0.0411(17) 0.049(2) 0.0027(15) 0.0090(17) 0.0030(16) C44 0.056(2) 0.0483(19) 0.052(2) 0.0110(15) 0.0139(18) 0.0008(17) C45 0.073(3) 0.064(2) 0.049(2) 0.0089(18) 0.021(2) 0.016(2) O51 0.0405(15) 0.0455(12) 0.0606(15) -0.0136(11) 0.0075(12) -0.0139(11) C52 0.047(3) 0.059(2) 0.098(3) -0.038(2) 0.013(2) -0.0172(19) C53 0.047(3) 0.082(3) 0.122(4) -0.056(3) 0.019(3) -0.005(2) C54 0.042(2) 0.109(3) 0.058(2) 0.004(2) 0.0129(19) -0.019(2) C55 0.044(2) 0.0491(19) 0.064(2) -0.0002(17) -0.0067(18) -0.0164(17) O61 0.0452(15) 0.0578(14) 0.0438(13) 0.0114(10) 0.0023(11) -0.0076(11) C62 0.061(3) 0.059(2) 0.0413(19) 0.0092(16) 0.0069(18) -0.0047(19) C63 0.051(2) 0.056(2) 0.048(2) -0.0028(16) 0.0020(17) 0.0054(18) C64 0.073(3) 0.0459(19) 0.063(2) -0.0019(17) 0.003(2) -0.0043(19) C65 0.061(3) 0.051(2) 0.056(2) 0.0117(16) 0.0095(19) -0.0078(18) O71 0.0501(16) 0.0516(13) 0.0457(13) 0.0095(10) 0.0112(11) 0.0056(11) C72 0.052(3) 0.067(2) 0.056(2) 0.0154(18) 0.0119(19) 0.0115(19) C73 0.082(4) 0.105(3) 0.052(2) 0.019(2) 0.020(2) 0.029(3) C74 0.062(3) 0.073(3) 0.050(2) -0.0017(18) 0.017(2) 0.005(2) C75 0.048(2) 0.060(2) 0.051(2) -0.0055(16) 0.0154(17) 0.0024(17) _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 B1 C21 1.634(4) . ? B1 C31 1.644(4) . ? B1 C1 1.648(4) . ? B1 C11 1.653(4) . ? Fe1 C10 2.027(3) . ? Fe1 C9 2.030(4) . ? Fe1 C4 2.033(3) . ? Fe1 C3 2.035(3) . ? Fe1 C8 2.035(4) . ? Fe1 C6 2.041(3) . ? Fe1 C7 2.043(3) . ? Fe1 C5 2.046(3) . ? Fe1 C2 2.048(3) . ? Fe1 C1 2.139(3) . ? Fe2 C13 2.030(3) . ? Fe2 C14 2.034(3) . ? Fe2 C12 2.044(3) . ? Fe2 C20 2.049(3) . ? Fe2 C16 2.050(3) . ? Fe2 C19 2.053(3) . ? Fe2 C17 2.054(3) . ? Fe2 C18 2.060(3) . ? Fe2 C15 2.061(3) . ? Fe2 C11 2.123(3) . ? Fe3 C23 2.040(3) . ? Fe3 C24 2.040(3) . ? Fe3 C26 2.042(3) . ? Fe3 C30 2.044(3) . ? Fe3 C27 2.047(3) . ? Fe3 C29 2.049(3) . ? Fe3 C28 2.054(3) . ? Fe3 C22 2.054(3) . ? Fe3 C25 2.062(3) . ? Fe3 C21 2.116(2) . ? Fe4 C34 2.037(3) . ? Fe4 C38 2.040(3) . ? Fe4 C36 2.044(3) . ? Fe4 C33 2.047(3) . ? Fe4 C39 2.047(3) . ? Fe4 C35 2.047(3) . ? Fe4 C37 2.048(3) . ? Fe4 C40 2.048(3) . ? Fe4 C32 2.059(3) . ? Fe4 C31 2.127(3) . ? C1 C2 1.432(4) . ? C1 C5 1.438(4) . ? C2 C3 1.435(4) . ? C2 H2 0.9500 . ? C3 C4 1.420(4) . ? C3 H3 0.9500 . ? C4 C5 1.436(4) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.375(5) . ? C6 C10 1.457(7) . ? C6 H6 0.9500 . ? C7 C8 1.334(6) . ? C7 H7 0.9500 . ? C8 C9 1.352(7) . ? C8 H8 0.9500 . ? C9 C10 1.478(7) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C15 1.441(4) . ? C11 C12 1.441(4) . ? C12 C13 1.430(4) . ? C12 H12 0.9500 . ? C13 C14 1.417(6) . ? C13 H13 0.9500 . ? C14 C15 1.425(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C20 1.409(5) . ? C16 C17 1.424(5) . ? C16 H16 0.9500 . ? C17 C18 1.429(5) . ? C17 H17 0.9500 . ? C18 C19 1.419(5) . ? C18 H18 0.9500 . ? C19 C20 1.435(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.437(4) . ? C21 C25 1.445(3) . ? C22 C23 1.437(4) . ? C22 H22 0.9500 . ? C23 C24 1.419(4) . ? C23 H23 0.9500 . ? C24 C25 1.431(4) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.421(5) . ? C26 C30 1.428(5) . ? C26 H26 0.9500 . ? C27 C28 1.429(5) . ? C27 H27 0.9500 . ? C28 C29 1.435(5) . ? C28 H28 0.9500 . ? C29 C30 1.411(5) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.439(4) . ? C31 C35 1.442(4) . ? C32 C33 1.427(4) . ? C32 H32 0.9500 . ? C33 C34 1.431(4) . ? C33 H33 0.9500 . ? C34 C35 1.431(4) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C36 C40 1.425(5) . ? C36 C37 1.431(5) . ? C36 H36 0.9500 . ? C37 C38 1.418(5) . ? C37 H37 0.9500 . ? C38 C39 1.423(5) . ? C38 H38 0.9500 . ? C39 C40 1.411(5) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? Li1 O61 1.916(7) . ? Li1 O41 1.916(6) . ? Li1 O51 1.927(7) . ? Li1 O71 1.945(6) . ? O41 C42 1.424(4) . ? O41 C45 1.450(4) . ? C42 C43 1.508(5) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.522(5) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.498(5) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? O51 C52 1.423(4) . ? O51 C55 1.427(4) . ? C52 C53 1.500(6) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.508(6) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.510(6) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? O61 C65 1.423(4) . ? O61 C62 1.458(4) . ? C62 C63 1.502(5) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.498(5) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.532(5) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? O71 C72 1.437(4) . ? O71 C75 1.453(4) . ? C72 C73 1.511(5) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.467(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.505(5) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? 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 C21 B1 C31 113.0(2) . . ? C21 B1 C1 109.6(2) . . ? C31 B1 C1 111.8(2) . . ? C21 B1 C11 109.4(2) . . ? C31 B1 C11 103.2(2) . . ? C1 B1 C11 109.6(2) . . ? C10 Fe1 C9 42.7(2) . . ? C10 Fe1 C4 125.20(18) . . ? C9 Fe1 C4 107.50(14) . . ? C10 Fe1 C3 160.9(2) . . ? C9 Fe1 C3 121.56(16) . . ? C4 Fe1 C3 40.88(12) . . ? C10 Fe1 C8 68.69(18) . . ? C9 Fe1 C8 38.85(19) . . ? C4 Fe1 C8 120.62(15) . . ? C3 Fe1 C8 105.53(15) . . ? C10 Fe1 C6 41.96(19) . . ? C9 Fe1 C6 68.91(16) . . ? C4 Fe1 C6 164.60(15) . . ? C3 Fe1 C6 154.00(16) . . ? C8 Fe1 C6 66.62(16) . . ? C10 Fe1 C7 67.98(17) . . ? C9 Fe1 C7 65.48(18) . . ? C4 Fe1 C7 154.07(15) . . ? C3 Fe1 C7 119.39(15) . . ? C8 Fe1 C7 38.20(17) . . ? C6 Fe1 C7 39.33(15) . . ? C10 Fe1 C5 109.66(13) . . ? C9 Fe1 C5 125.01(17) . . ? C4 Fe1 C5 41.23(11) . . ? C3 Fe1 C5 68.57(11) . . ? C8 Fe1 C5 158.12(17) . . ? C6 Fe1 C5 127.71(13) . . ? C7 Fe1 C5 163.10(15) . . ? C10 Fe1 C2 157.2(2) . . ? C9 Fe1 C2 157.87(18) . . ? C4 Fe1 C2 68.53(12) . . ? C3 Fe1 C2 41.16(11) . . ? C8 Fe1 C2 122.98(17) . . ? C6 Fe1 C2 120.59(15) . . ? C7 Fe1 C2 108.00(15) . . ? C5 Fe1 C2 67.26(11) . . ? C10 Fe1 C1 122.94(17) . . ? C9 Fe1 C1 160.91(18) . . ? C4 Fe1 C1 68.89(10) . . ? C3 Fe1 C1 68.78(10) . . ? C8 Fe1 C1 159.33(18) . . ? C6 Fe1 C1 109.30(12) . . ? C7 Fe1 C1 125.94(15) . . ? C5 Fe1 C1 40.12(11) . . ? C2 Fe1 C1 39.93(10) . . ? C13 Fe2 C14 40.80(16) . . ? C13 Fe2 C12 41.10(12) . . ? C14 Fe2 C12 68.44(14) . . ? C13 Fe2 C20 160.79(14) . . ? C14 Fe2 C20 124.77(15) . . ? C12 Fe2 C20 157.13(12) . . ? C13 Fe2 C16 157.21(16) . . ? C14 Fe2 C16 160.50(15) . . ? C12 Fe2 C16 121.43(13) . . ? C20 Fe2 C16 40.20(13) . . ? C13 Fe2 C19 123.50(13) . . ? C14 Fe2 C19 108.36(13) . . ? C12 Fe2 C19 159.92(13) . . ? C20 Fe2 C19 40.95(13) . . ? C16 Fe2 C19 68.32(13) . . ? C13 Fe2 C17 121.32(17) . . ? C14 Fe2 C17 157.81(14) . . ? C12 Fe2 C17 106.70(15) . . ? C20 Fe2 C17 68.10(14) . . ? C16 Fe2 C17 40.61(13) . . ? C19 Fe2 C17 68.35(15) . . ? C13 Fe2 C18 107.15(14) . . ? C14 Fe2 C18 122.62(13) . . ? C12 Fe2 C18 123.34(15) . . ? C20 Fe2 C18 68.15(13) . . ? C16 Fe2 C18 68.17(12) . . ? C19 Fe2 C18 40.38(15) . . ? C17 Fe2 C18 40.65(14) . . ? C13 Fe2 C15 68.22(15) . . ? C14 Fe2 C15 40.72(12) . . ? C12 Fe2 C15 67.33(13) . . ? C20 Fe2 C15 109.19(13) . . ? C16 Fe2 C15 123.99(12) . . ? C19 Fe2 C15 124.06(14) . . ? C17 Fe2 C15 159.23(12) . . ? C18 Fe2 C15 159.29(14) . . ? C13 Fe2 C11 69.11(11) . . ? C14 Fe2 C11 68.91(11) . . ? C12 Fe2 C11 40.41(11) . . ? C20 Fe2 C11 122.09(11) . . ? C16 Fe2 C11 106.83(11) . . ? C19 Fe2 C11 158.74(14) . . ? C17 Fe2 C11 122.32(13) . . ? C18 Fe2 C11 158.96(15) . . ? C15 Fe2 C11 40.26(11) . . ? C23 Fe3 C24 40.69(13) . . ? C23 Fe3 C26 161.13(14) . . ? C24 Fe3 C26 156.84(15) . . ? C23 Fe3 C30 156.29(13) . . ? C24 Fe3 C30 121.38(13) . . ? C26 Fe3 C30 40.90(14) . . ? C23 Fe3 C27 124.11(14) . . ? C24 Fe3 C27 161.22(14) . . ? C26 Fe3 C27 40.66(15) . . ? C30 Fe3 C27 68.59(14) . . ? C23 Fe3 C29 121.08(13) . . ? C24 Fe3 C29 107.87(12) . . ? C26 Fe3 C29 68.32(14) . . ? C30 Fe3 C29 40.32(14) . . ? C27 Fe3 C29 68.50(13) . . ? C23 Fe3 C28 106.89(14) . . ? C24 Fe3 C28 124.48(13) . . ? C26 Fe3 C28 68.60(15) . . ? C30 Fe3 C28 68.60(14) . . ? C27 Fe3 C28 40.77(14) . . ? C29 Fe3 C28 40.95(13) . . ? C23 Fe3 C22 41.09(11) . . ? C24 Fe3 C22 68.43(12) . . ? C26 Fe3 C22 124.23(13) . . ? C30 Fe3 C22 161.36(13) . . ? C27 Fe3 C22 107.23(13) . . ? C29 Fe3 C22 156.79(13) . . ? C28 Fe3 C22 120.90(13) . . ? C23 Fe3 C25 68.10(12) . . ? C24 Fe3 C25 40.81(11) . . ? C26 Fe3 C25 121.63(13) . . ? C30 Fe3 C25 108.77(13) . . ? C27 Fe3 C25 156.05(12) . . ? C29 Fe3 C25 125.88(12) . . ? C28 Fe3 C25 162.37(12) . . ? C22 Fe3 C25 67.23(11) . . ? C23 Fe3 C21 69.10(11) . . ? C24 Fe3 C21 69.17(10) . . ? C26 Fe3 C21 106.97(12) . . ? C30 Fe3 C21 124.81(12) . . ? C27 Fe3 C21 120.14(12) . . ? C29 Fe3 C21 161.86(13) . . ? C28 Fe3 C21 155.45(12) . . ? C22 Fe3 C21 40.28(11) . . ? C25 Fe3 C21 40.43(10) . . ? C34 Fe4 C38 120.46(14) . . ? C34 Fe4 C36 158.50(13) . . ? C38 Fe4 C36 68.58(14) . . ? C34 Fe4 C33 41.03(11) . . ? C38 Fe4 C33 106.19(13) . . ? C36 Fe4 C33 159.95(13) . . ? C34 Fe4 C39 104.72(13) . . ? C38 Fe4 C39 40.76(13) . . ? C36 Fe4 C39 68.55(14) . . ? C33 Fe4 C39 120.94(13) . . ? C34 Fe4 C35 41.02(11) . . ? C38 Fe4 C35 157.43(13) . . ? C36 Fe4 C35 123.94(13) . . ? C33 Fe4 C35 68.30(11) . . ? C39 Fe4 C35 121.82(12) . . ? C34 Fe4 C37 157.47(14) . . ? C38 Fe4 C37 40.61(14) . . ? C36 Fe4 C37 40.96(14) . . ? C33 Fe4 C37 122.63(13) . . ? C39 Fe4 C37 68.55(13) . . ? C35 Fe4 C37 160.66(13) . . ? C34 Fe4 C40 121.17(13) . . ? C38 Fe4 C40 68.10(13) . . ? C36 Fe4 C40 40.74(14) . . ? C33 Fe4 C40 157.07(14) . . ? C39 Fe4 C40 40.31(14) . . ? C35 Fe4 C40 107.97(12) . . ? C37 Fe4 C40 68.40(13) . . ? C34 Fe4 C32 68.38(11) . . ? C38 Fe4 C32 123.87(12) . . ? C36 Fe4 C32 125.04(13) . . ? C33 Fe4 C32 40.68(12) . . ? C39 Fe4 C32 158.56(13) . . ? C35 Fe4 C32 67.08(10) . . ? C37 Fe4 C32 109.64(12) . . ? C40 Fe4 C32 160.60(13) . . ? C34 Fe4 C31 69.26(11) . . ? C38 Fe4 C31 160.14(12) . . ? C36 Fe4 C31 109.08(12) . . ? C33 Fe4 C31 68.89(11) . . ? C39 Fe4 C31 158.40(11) . . ? C35 Fe4 C31 40.37(10) . . ? C37 Fe4 C31 124.69(12) . . ? C40 Fe4 C31 123.89(12) . . ? C32 Fe4 C31 40.16(10) . . ? C2 C1 C5 104.4(2) . . ? C2 C1 B1 128.4(2) . . ? C5 C1 B1 126.9(2) . . ? C2 C1 Fe1 66.64(15) . . ? C5 C1 Fe1 66.48(14) . . ? B1 C1 Fe1 135.17(17) . . ? C1 C2 C3 110.7(3) . . ? C1 C2 Fe1 73.43(16) . . ? C3 C2 Fe1 68.90(17) . . ? C1 C2 H2 124.6 . . ? C3 C2 H2 124.6 . . ? Fe1 C2 H2 124.6 . . ? C4 C3 C2 107.2(2) . . ? C4 C3 Fe1 69.50(16) . . ? C2 C3 Fe1 69.94(16) . . ? C4 C3 H3 126.4 . . ? C2 C3 H3 126.4 . . ? Fe1 C3 H3 125.7 . . ? C3 C4 C5 107.2(3) . . ? C3 C4 Fe1 69.63(16) . . ? C5 C4 Fe1 69.89(15) . . ? C3 C4 H4 126.4 . . ? C5 C4 H4 126.4 . . ? Fe1 C4 H4 125.6 . . ? C4 C5 C1 110.5(2) . . ? C4 C5 Fe1 68.88(15) . . ? C1 C5 Fe1 73.40(14) . . ? C4 C5 H5 124.8 . . ? C1 C5 H5 124.8 . . ? Fe1 C5 H5 124.5 . . ? C7 C6 C10 106.9(4) . . ? C7 C6 Fe1 70.39(19) . . ? C10 C6 Fe1 68.50(19) . . ? C7 C6 H6 126.5 . . ? C10 C6 H6 126.5 . . ? Fe1 C6 H6 126.1 . . ? C8 C7 C6 111.4(4) . . ? C8 C7 Fe1 70.6(2) . . ? C6 C7 Fe1 70.27(19) . . ? C8 C7 H7 124.3 . . ? C6 C7 H7 124.3 . . ? Fe1 C7 H7 126.5 . . ? C7 C8 C9 110.2(4) . . ? C7 C8 Fe1 71.2(2) . . ? C9 C8 Fe1 70.3(2) . . ? C7 C8 H8 124.9 . . ? C9 C8 H8 124.9 . . ? Fe1 C8 H8 125.1 . . ? C8 C9 C10 108.1(4) . . ? C8 C9 Fe1 70.8(2) . . ? C10 C9 Fe1 68.5(2) . . ? C8 C9 H9 126.0 . . ? C10 C9 H9 126.0 . . ? Fe1 C9 H9 126.2 . . ? C6 C10 C9 103.4(3) . . ? C6 C10 Fe1 69.5(2) . . ? C9 C10 Fe1 68.7(2) . . ? C6 C10 H10 128.3 . . ? C9 C10 H10 128.3 . . ? Fe1 C10 H10 125.1 . . ? C15 C11 C12 104.3(2) . . ? C15 C11 B1 129.4(3) . . ? C12 C11 B1 126.2(3) . . ? C15 C11 Fe2 67.57(15) . . ? C12 C11 Fe2 66.86(15) . . ? B1 C11 Fe2 131.05(17) . . ? C13 C12 C11 110.3(3) . . ? C13 C12 Fe2 68.92(17) . . ? C11 C12 Fe2 72.73(16) . . ? C13 C12 H12 124.8 . . ? C11 C12 H12 124.8 . . ? Fe2 C12 H12 125.1 . . ? C14 C13 C12 107.3(3) . . ? C14 C13 Fe2 69.76(18) . . ? C12 C13 Fe2 69.98(17) . . ? C14 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? Fe2 C13 H13 125.5 . . ? C13 C14 C15 107.7(3) . . ? C13 C14 Fe2 69.4(2) . . ? C15 C14 Fe2 70.65(17) . . ? C13 C14 H14 126.2 . . ? C15 C14 H14 126.2 . . ? Fe2 C14 H14 125.3 . . ? C14 C15 C11 110.4(3) . . ? C14 C15 Fe2 68.63(19) . . ? C11 C15 Fe2 72.18(17) . . ? C14 C15 H15 124.8 . . ? C11 C15 H15 124.8 . . ? Fe2 C15 H15 126.0 . . ? C20 C16 C17 108.4(3) . . ? C20 C16 Fe2 69.84(17) . . ? C17 C16 Fe2 69.82(18) . . ? C20 C16 H16 125.8 . . ? C17 C16 H16 125.8 . . ? Fe2 C16 H16 126.1 . . ? C16 C17 C18 107.7(3) . . ? C16 C17 Fe2 69.57(18) . . ? C18 C17 Fe2 69.9(2) . . ? C16 C17 H17 126.2 . . ? C18 C17 H17 126.2 . . ? Fe2 C17 H17 125.9 . . ? C19 C18 C17 108.2(3) . . ? C19 C18 Fe2 69.55(18) . . ? C17 C18 Fe2 69.45(18) . . ? C19 C18 H18 125.9 . . ? C17 C18 H18 125.9 . . ? Fe2 C18 H18 126.7 . . ? C18 C19 C20 107.5(3) . . ? C18 C19 Fe2 70.07(19) . . ? C20 C19 Fe2 69.38(16) . . ? C18 C19 H19 126.2 . . ? C20 C19 H19 126.2 . . ? Fe2 C19 H19 125.9 . . ? C16 C20 C19 108.3(3) . . ? C16 C20 Fe2 69.96(17) . . ? C19 C20 Fe2 69.68(18) . . ? C16 C20 H20 125.9 . . ? C19 C20 H20 125.9 . . ? Fe2 C20 H20 126.1 . . ? C22 C21 C25 104.5(2) . . ? C22 C21 B1 127.1(2) . . ? C25 C21 B1 128.1(2) . . ? C22 C21 Fe3 67.55(15) . . ? C25 C21 Fe3 67.79(14) . . ? B1 C21 Fe3 133.00(18) . . ? C23 C22 C21 110.2(3) . . ? C23 C22 Fe3 68.93(17) . . ? C21 C22 Fe3 72.16(16) . . ? C23 C22 H22 124.9 . . ? C21 C22 H22 124.9 . . ? Fe3 C22 H22 125.6 . . ? C24 C23 C22 107.5(3) . . ? C24 C23 Fe3 69.66(18) . . ? C22 C23 Fe3 69.99(17) . . ? C24 C23 H23 126.3 . . ? C22 C23 H23 126.3 . . ? Fe3 C23 H23 125.7 . . ? C23 C24 C25 107.5(2) . . ? C23 C24 Fe3 69.65(17) . . ? C25 C24 Fe3 70.42(15) . . ? C23 C24 H24 126.3 . . ? C25 C24 H24 126.3 . . ? Fe3 C24 H24 125.2 . . ? C24 C25 C21 110.3(2) . . ? C24 C25 Fe3 68.76(15) . . ? C21 C25 Fe3 71.78(14) . . ? C24 C25 H25 124.8 . . ? C21 C25 H25 124.8 . . ? Fe3 C25 H25 126.2 . . ? C27 C26 C30 108.0(3) . . ? C27 C26 Fe3 69.9(2) . . ? C30 C26 Fe3 69.60(19) . . ? C27 C26 H26 126.0 . . ? C30 C26 H26 126.0 . . ? Fe3 C26 H26 126.1 . . ? C26 C27 C28 108.2(3) . . ? C26 C27 Fe3 69.48(18) . . ? C28 C27 Fe3 69.85(18) . . ? C26 C27 H27 125.9 . . ? C28 C27 H27 125.9 . . ? Fe3 C27 H27 126.3 . . ? C27 C28 C29 107.2(3) . . ? C27 C28 Fe3 69.38(17) . . ? C29 C28 Fe3 69.37(17) . . ? C27 C28 H28 126.4 . . ? C29 C28 H28 126.4 . . ? Fe3 C28 H28 126.4 . . ? C30 C29 C28 108.4(3) . . ? C30 C29 Fe3 69.63(17) . . ? C28 C29 Fe3 69.68(17) . . ? C30 C29 H29 125.8 . . ? C28 C29 H29 125.8 . . ? Fe3 C29 H29 126.5 . . ? C29 C30 C26 108.1(3) . . ? C29 C30 Fe3 70.1(2) . . ? C26 C30 Fe3 69.50(19) . . ? C29 C30 H30 126.0 . . ? C26 C30 H30 126.0 . . ? Fe3 C30 H30 126.1 . . ? C32 C31 C35 103.9(2) . . ? C32 C31 B1 127.1(2) . . ? C35 C31 B1 127.1(2) . . ? C32 C31 Fe4 67.36(14) . . ? C35 C31 Fe4 66.82(14) . . ? B1 C31 Fe4 141.17(17) . . ? C33 C32 C31 111.0(2) . . ? C33 C32 Fe4 69.20(15) . . ? C31 C32 Fe4 72.48(14) . . ? C33 C32 H32 124.5 . . ? C31 C32 H32 124.5 . . ? Fe4 C32 H32 125.4 . . ? C32 C33 C34 107.3(3) . . ? C32 C33 Fe4 70.11(15) . . ? C34 C33 Fe4 69.14(16) . . ? C32 C33 H33 126.4 . . ? C34 C33 H33 126.4 . . ? Fe4 C33 H33 126.0 . . ? C35 C34 C33 106.8(3) . . ? C35 C34 Fe4 69.85(15) . . ? C33 C34 Fe4 69.83(16) . . ? C35 C34 H34 126.6 . . ? C33 C34 H34 126.6 . . ? Fe4 C34 H34 125.3 . . ? C34 C35 C31 111.0(2) . . ? C34 C35 Fe4 69.14(16) . . ? C31 C35 Fe4 72.81(14) . . ? C34 C35 H35 124.5 . . ? C31 C35 H35 124.5 . . ? Fe4 C35 H35 125.1 . . ? C40 C36 C37 107.5(3) . . ? C40 C36 Fe4 69.81(18) . . ? C37 C36 Fe4 69.68(18) . . ? C40 C36 H36 126.3 . . ? C37 C36 H36 126.3 . . ? Fe4 C36 H36 125.8 . . ? C38 C37 C36 107.7(3) . . ? C38 C37 Fe4 69.39(18) . . ? C36 C37 Fe4 69.37(17) . . ? C38 C37 H37 126.2 . . ? C36 C37 H37 126.2 . . ? Fe4 C37 H37 126.6 . . ? C37 C38 C39 108.5(3) . . ? C37 C38 Fe4 70.00(18) . . ? C39 C38 Fe4 69.87(17) . . ? C37 C38 H38 125.8 . . ? C39 C38 H38 125.8 . . ? Fe4 C38 H38 125.9 . . ? C40 C39 C38 107.7(3) . . ? C40 C39 Fe4 69.92(17) . . ? C38 C39 Fe4 69.37(17) . . ? C40 C39 H39 126.1 . . ? C38 C39 H39 126.1 . . ? Fe4 C39 H39 126.2 . . ? C39 C40 C36 108.7(3) . . ? C39 C40 Fe4 69.77(17) . . ? C36 C40 Fe4 69.45(17) . . ? C39 C40 H40 125.7 . . ? C36 C40 H40 125.7 . . ? Fe4 C40 H40 126.7 . . ? O61 Li1 O41 113.1(3) . . ? O61 Li1 O51 107.3(3) . . ? O41 Li1 O51 106.6(3) . . ? O61 Li1 O71 111.1(3) . . ? O41 Li1 O71 109.9(3) . . ? O51 Li1 O71 108.6(3) . . ? C42 O41 C45 109.0(3) . . ? C42 O41 Li1 121.9(3) . . ? C45 O41 Li1 128.9(3) . . ? O41 C42 C43 105.7(3) . . ? O41 C42 H42A 110.6 . . ? C43 C42 H42A 110.6 . . ? O41 C42 H42B 110.6 . . ? C43 C42 H42B 110.6 . . ? H42A C42 H42B 108.7 . . ? C42 C43 C44 102.6(3) . . ? C42 C43 H43A 111.2 . . ? C44 C43 H43A 111.2 . . ? C42 C43 H43B 111.2 . . ? C44 C43 H43B 111.2 . . ? H43A C43 H43B 109.2 . . ? C45 C44 C43 103.8(3) . . ? C45 C44 H44A 111.0 . . ? C43 C44 H44A 111.0 . . ? C45 C44 H44B 111.0 . . ? C43 C44 H44B 111.0 . . ? H44A C44 H44B 109.0 . . ? O41 C45 C44 107.4(3) . . ? O41 C45 H45A 110.2 . . ? C44 C45 H45A 110.2 . . ? O41 C45 H45B 110.2 . . ? C44 C45 H45B 110.2 . . ? H45A C45 H45B 108.5 . . ? C52 O51 C55 109.9(3) . . ? C52 O51 Li1 117.6(3) . . ? C55 O51 Li1 129.5(3) . . ? O51 C52 C53 106.3(3) . . ? O51 C52 H52A 110.5 . . ? C53 C52 H52A 110.5 . . ? O51 C52 H52B 110.5 . . ? C53 C52 H52B 110.5 . . ? H52A C52 H52B 108.7 . . ? C52 C53 C54 102.9(4) . . ? C52 C53 H53A 111.2 . . ? C54 C53 H53A 111.2 . . ? C52 C53 H53B 111.2 . . ? C54 C53 H53B 111.2 . . ? H53A C53 H53B 109.1 . . ? C53 C54 C55 101.3(3) . . ? C53 C54 H54A 111.5 . . ? C55 C54 H54A 111.5 . . ? C53 C54 H54B 111.5 . . ? C55 C54 H54B 111.5 . . ? H54A C54 H54B 109.3 . . ? O51 C55 C54 105.0(3) . . ? O51 C55 H55A 110.7 . . ? C54 C55 H55A 110.7 . . ? O51 C55 H55B 110.7 . . ? C54 C55 H55B 110.7 . . ? H55A C55 H55B 108.8 . . ? C65 O61 C62 108.8(3) . . ? C65 O61 Li1 123.9(3) . . ? C62 O61 Li1 127.2(3) . . ? O61 C62 C63 106.5(3) . . ? O61 C62 H62A 110.4 . . ? C63 C62 H62A 110.4 . . ? O61 C62 H62B 110.4 . . ? C63 C62 H62B 110.4 . . ? H62A C62 H62B 108.6 . . ? C64 C63 C62 103.7(3) . . ? C64 C63 H63A 111.0 . . ? C62 C63 H63A 111.0 . . ? C64 C63 H63B 111.0 . . ? C62 C63 H63B 111.0 . . ? H63A C63 H63B 109.0 . . ? C63 C64 C65 101.5(3) . . ? C63 C64 H64A 111.5 . . ? C65 C64 H64A 111.5 . . ? C63 C64 H64B 111.5 . . ? C65 C64 H64B 111.5 . . ? H64A C64 H64B 109.3 . . ? O61 C65 C64 104.4(3) . . ? O61 C65 H65A 110.9 . . ? C64 C65 H65A 110.9 . . ? O61 C65 H65B 110.9 . . ? C64 C65 H65B 110.9 . . ? H65A C65 H65B 108.9 . . ? C72 O71 C75 108.4(3) . . ? C72 O71 Li1 125.3(3) . . ? C75 O71 Li1 126.2(3) . . ? O71 C72 C73 106.8(3) . . ? O71 C72 H72A 110.4 . . ? C73 C72 H72A 110.4 . . ? O71 C72 H72B 110.4 . . ? C73 C72 H72B 110.4 . . ? H72A C72 H72B 108.6 . . ? C74 C73 C72 105.0(3) . . ? C74 C73 H73A 110.7 . . ? C72 C73 H73A 110.7 . . ? C74 C73 H73B 110.7 . . ? C72 C73 H73B 110.7 . . ? H73A C73 H73B 108.8 . . ? C73 C74 C75 103.4(3) . . ? C73 C74 H74A 111.1 . . ? C75 C74 H74A 111.1 . . ? C73 C74 H74B 111.1 . . ? C75 C74 H74B 111.1 . . ? H74A C74 H74B 109.0 . . ? O71 C75 C74 105.3(3) . . ? O71 C75 H75A 110.7 . . ? C74 C75 H75A 110.7 . . ? O71 C75 H75B 110.7 . . ? C74 C75 H75B 110.7 . . ? H75A C75 H75B 108.8 . . ? 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 C21 B1 C1 C2 112.4(3) . . . . ? C31 B1 C1 C2 -13.7(3) . . . . ? C11 B1 C1 C2 -127.5(3) . . . . ? C21 B1 C1 C5 -74.9(3) . . . . ? C31 B1 C1 C5 159.0(2) . . . . ? C11 B1 C1 C5 45.2(3) . . . . ? C21 B1 C1 Fe1 17.9(3) . . . . ? C31 B1 C1 Fe1 -108.2(3) . . . . ? C11 B1 C1 Fe1 137.9(2) . . . . ? C10 Fe1 C1 C2 -159.6(2) . . . . ? C9 Fe1 C1 C2 163.9(4) . . . . ? C4 Fe1 C1 C2 81.37(17) . . . . ? C3 Fe1 C1 C2 37.39(17) . . . . ? C8 Fe1 C1 C2 -40.2(4) . . . . ? C6 Fe1 C1 C2 -114.9(2) . . . . ? C7 Fe1 C1 C2 -74.3(2) . . . . ? C5 Fe1 C1 C2 118.9(2) . . . . ? C10 Fe1 C1 C5 81.6(2) . . . . ? C9 Fe1 C1 C5 45.0(4) . . . . ? C4 Fe1 C1 C5 -37.53(16) . . . . ? C3 Fe1 C1 C5 -81.51(17) . . . . ? C8 Fe1 C1 C5 -159.1(4) . . . . ? C6 Fe1 C1 C5 126.16(19) . . . . ? C7 Fe1 C1 C5 166.85(19) . . . . ? C2 Fe1 C1 C5 -118.9(2) . . . . ? C10 Fe1 C1 B1 -37.9(3) . . . . ? C9 Fe1 C1 B1 -74.4(5) . . . . ? C4 Fe1 C1 B1 -157.0(3) . . . . ? C3 Fe1 C1 B1 159.0(3) . . . . ? C8 Fe1 C1 B1 81.4(5) . . . . ? C6 Fe1 C1 B1 6.7(3) . . . . ? C7 Fe1 C1 B1 47.4(3) . . . . ? C5 Fe1 C1 B1 -119.5(3) . . . . ? C2 Fe1 C1 B1 121.6(3) . . . . ? C5 C1 C2 C3 -3.1(3) . . . . ? B1 C1 C2 C3 170.9(2) . . . . ? Fe1 C1 C2 C3 -59.07(19) . . . . ? C5 C1 C2 Fe1 55.98(17) . . . . ? B1 C1 C2 Fe1 -130.0(2) . . . . ? C10 Fe1 C2 C1 49.1(4) . . . . ? C9 Fe1 C2 C1 -166.1(4) . . . . ? C4 Fe1 C2 C1 -82.36(16) . . . . ? C3 Fe1 C2 C1 -120.7(2) . . . . ? C8 Fe1 C2 C1 164.2(2) . . . . ? C6 Fe1 C2 C1 83.8(2) . . . . ? C7 Fe1 C2 C1 124.97(18) . . . . ? C5 Fe1 C2 C1 -37.71(15) . . . . ? C10 Fe1 C2 C3 169.8(3) . . . . ? C9 Fe1 C2 C3 -45.4(4) . . . . ? C4 Fe1 C2 C3 38.32(16) . . . . ? C8 Fe1 C2 C3 -75.1(2) . . . . ? C6 Fe1 C2 C3 -155.53(18) . . . . ? C7 Fe1 C2 C3 -114.4(2) . . . . ? C5 Fe1 C2 C3 82.96(17) . . . . ? C1 Fe1 C2 C3 120.7(2) . . . . ? C1 C2 C3 C4 2.0(3) . . . . ? Fe1 C2 C3 C4 -59.80(19) . . . . ? C1 C2 C3 Fe1 61.80(19) . . . . ? C10 Fe1 C3 C4 -49.7(5) . . . . ? C9 Fe1 C3 C4 -80.2(2) . . . . ? C8 Fe1 C3 C4 -119.1(2) . . . . ? C6 Fe1 C3 C4 172.6(3) . . . . ? C7 Fe1 C3 C4 -157.9(2) . . . . ? C5 Fe1 C3 C4 38.64(17) . . . . ? C2 Fe1 C3 C4 118.2(2) . . . . ? C1 Fe1 C3 C4 81.85(17) . . . . ? C10 Fe1 C3 C2 -167.8(4) . . . . ? C9 Fe1 C3 C2 161.7(2) . . . . ? C4 Fe1 C3 C2 -118.2(2) . . . . ? C8 Fe1 C3 C2 122.7(2) . . . . ? C6 Fe1 C3 C2 54.4(3) . . . . ? C7 Fe1 C3 C2 83.9(2) . . . . ? C5 Fe1 C3 C2 -79.52(17) . . . . ? C1 Fe1 C3 C2 -36.31(15) . . . . ? C2 C3 C4 C5 0.0(3) . . . . ? Fe1 C3 C4 C5 -60.10(18) . . . . ? C2 C3 C4 Fe1 60.08(19) . . . . ? C10 Fe1 C4 C3 162.3(2) . . . . ? C9 Fe1 C4 C3 118.3(2) . . . . ? C8 Fe1 C4 C3 78.0(3) . . . . ? C6 Fe1 C4 C3 -167.7(5) . . . . ? C7 Fe1 C4 C3 48.6(4) . . . . ? C5 Fe1 C4 C3 -118.1(2) . . . . ? C2 Fe1 C4 C3 -38.57(16) . . . . ? C1 Fe1 C4 C3 -81.56(18) . . . . ? C10 Fe1 C4 C5 -79.6(3) . . . . ? C9 Fe1 C4 C5 -123.6(2) . . . . ? C3 Fe1 C4 C5 118.1(2) . . . . ? C8 Fe1 C4 C5 -163.9(2) . . . . ? C6 Fe1 C4 C5 -49.6(6) . . . . ? C7 Fe1 C4 C5 166.7(3) . . . . ? C2 Fe1 C4 C5 79.55(18) . . . . ? C1 Fe1 C4 C5 36.55(16) . . . . ? C3 C4 C5 C1 -2.0(3) . . . . ? Fe1 C4 C5 C1 -61.89(18) . . . . ? C3 C4 C5 Fe1 59.93(19) . . . . ? C2 C1 C5 C4 3.1(3) . . . . ? B1 C1 C5 C4 -171.0(2) . . . . ? Fe1 C1 C5 C4 59.16(18) . . . . ? C2 C1 C5 Fe1 -56.08(17) . . . . ? B1 C1 C5 Fe1 129.8(2) . . . . ? C10 Fe1 C5 C4 121.4(3) . . . . ? C9 Fe1 C5 C4 76.0(3) . . . . ? C3 Fe1 C5 C4 -38.32(18) . . . . ? C8 Fe1 C5 C4 39.8(5) . . . . ? C6 Fe1 C5 C4 165.2(2) . . . . ? C7 Fe1 C5 C4 -159.8(5) . . . . ? C2 Fe1 C5 C4 -82.88(18) . . . . ? C1 Fe1 C5 C4 -120.4(2) . . . . ? C10 Fe1 C5 C1 -118.2(2) . . . . ? C9 Fe1 C5 C1 -163.6(2) . . . . ? C4 Fe1 C5 C1 120.4(2) . . . . ? C3 Fe1 C5 C1 82.10(17) . . . . ? C8 Fe1 C5 C1 160.2(4) . . . . ? C6 Fe1 C5 C1 -74.4(2) . . . . ? C7 Fe1 C5 C1 -39.3(6) . . . . ? C2 Fe1 C5 C1 37.54(15) . . . . ? C10 Fe1 C6 C7 -118.2(4) . . . . ? C9 Fe1 C6 C7 -76.6(3) . . . . ? C4 Fe1 C6 C7 -155.9(5) . . . . ? C3 Fe1 C6 C7 42.6(4) . . . . ? C8 Fe1 C6 C7 -34.6(3) . . . . ? C5 Fe1 C6 C7 164.7(2) . . . . ? C2 Fe1 C6 C7 81.1(3) . . . . ? C1 Fe1 C6 C7 123.6(3) . . . . ? C9 Fe1 C6 C10 41.6(3) . . . . ? C4 Fe1 C6 C10 -37.7(6) . . . . ? C3 Fe1 C6 C10 160.8(3) . . . . ? C8 Fe1 C6 C10 83.6(3) . . . . ? C7 Fe1 C6 C10 118.2(4) . . . . ? C5 Fe1 C6 C10 -77.1(3) . . . . ? C2 Fe1 C6 C10 -160.7(2) . . . . ? C1 Fe1 C6 C10 -118.2(2) . . . . ? C10 C6 C7 C8 -0.3(4) . . . . ? Fe1 C6 C7 C8 58.7(3) . . . . ? C10 C6 C7 Fe1 -59.0(2) . . . . ? C10 Fe1 C7 C8 -83.1(4) . . . . ? C9 Fe1 C7 C8 -36.4(3) . . . . ? C4 Fe1 C7 C8 43.1(5) . . . . ? C3 Fe1 C7 C8 77.4(3) . . . . ? C6 Fe1 C7 C8 -122.6(4) . . . . ? C5 Fe1 C7 C8 -168.4(5) . . . . ? C2 Fe1 C7 C8 120.8(3) . . . . ? C1 Fe1 C7 C8 161.4(3) . . . . ? C10 Fe1 C7 C6 39.5(3) . . . . ? C9 Fe1 C7 C6 86.1(3) . . . . ? C4 Fe1 C7 C6 165.6(3) . . . . ? C3 Fe1 C7 C6 -160.1(2) . . . . ? C8 Fe1 C7 C6 122.6(4) . . . . ? C5 Fe1 C7 C6 -45.8(6) . . . . ? C2 Fe1 C7 C6 -116.6(2) . . . . ? C1 Fe1 C7 C6 -76.1(3) . . . . ? C6 C7 C8 C9 1.3(5) . . . . ? Fe1 C7 C8 C9 59.8(3) . . . . ? C6 C7 C8 Fe1 -58.5(3) . . . . ? C10 Fe1 C8 C7 81.1(3) . . . . ? C9 Fe1 C8 C7 120.5(4) . . . . ? C4 Fe1 C8 C7 -159.7(3) . . . . ? C3 Fe1 C8 C7 -118.1(3) . . . . ? C6 Fe1 C8 C7 35.6(3) . . . . ? C5 Fe1 C8 C7 170.9(3) . . . . ? C2 Fe1 C8 C7 -76.8(3) . . . . ? C1 Fe1 C8 C7 -47.2(5) . . . . ? C10 Fe1 C8 C9 -39.4(3) . . . . ? C4 Fe1 C8 C9 79.8(3) . . . . ? C3 Fe1 C8 C9 121.4(3) . . . . ? C6 Fe1 C8 C9 -84.9(3) . . . . ? C7 Fe1 C8 C9 -120.5(4) . . . . ? C5 Fe1 C8 C9 50.4(5) . . . . ? C2 Fe1 C8 C9 162.7(2) . . . . ? C1 Fe1 C8 C9 -167.7(3) . . . . ? C7 C8 C9 C10 -1.7(4) . . . . ? Fe1 C8 C9 C10 58.6(2) . . . . ? C7 C8 C9 Fe1 -60.3(3) . . . . ? C10 Fe1 C9 C8 119.3(4) . . . . ? C4 Fe1 C9 C8 -117.4(3) . . . . ? C3 Fe1 C9 C8 -74.8(3) . . . . ? C6 Fe1 C9 C8 78.5(3) . . . . ? C7 Fe1 C9 C8 35.8(3) . . . . ? C5 Fe1 C9 C8 -159.5(2) . . . . ? C2 Fe1 C9 C8 -41.5(5) . . . . ? C1 Fe1 C9 C8 166.7(3) . . . . ? C4 Fe1 C9 C10 123.3(2) . . . . ? C3 Fe1 C9 C10 165.9(2) . . . . ? C8 Fe1 C9 C10 -119.3(4) . . . . ? C6 Fe1 C9 C10 -40.8(2) . . . . ? C7 Fe1 C9 C10 -83.5(3) . . . . ? C5 Fe1 C9 C10 81.2(3) . . . . ? C2 Fe1 C9 C10 -160.8(3) . . . . ? C1 Fe1 C9 C10 47.4(5) . . . . ? C7 C6 C10 C9 -0.6(3) . . . . ? Fe1 C6 C10 C9 -60.8(2) . . . . ? C7 C6 C10 Fe1 60.2(2) . . . . ? C8 C9 C10 C6 1.4(4) . . . . ? Fe1 C9 C10 C6 61.4(2) . . . . ? C8 C9 C10 Fe1 -60.0(3) . . . . ? C9 Fe1 C10 C6 -114.2(3) . . . . ? C4 Fe1 C10 C6 168.53(19) . . . . ? C3 Fe1 C10 C6 -153.8(4) . . . . ? C8 Fe1 C10 C6 -78.3(2) . . . . ? C7 Fe1 C10 C6 -37.1(2) . . . . ? C5 Fe1 C10 C6 125.0(2) . . . . ? C2 Fe1 C10 C6 47.1(4) . . . . ? C1 Fe1 C10 C6 82.4(2) . . . . ? C4 Fe1 C10 C9 -77.2(3) . . . . ? C3 Fe1 C10 C9 -39.6(5) . . . . ? C8 Fe1 C10 C9 36.0(2) . . . . ? C6 Fe1 C10 C9 114.2(3) . . . . ? C7 Fe1 C10 C9 77.2(3) . . . . ? C5 Fe1 C10 C9 -120.7(2) . . . . ? C2 Fe1 C10 C9 161.4(3) . . . . ? C1 Fe1 C10 C9 -163.3(2) . . . . ? C21 B1 C11 C15 63.0(3) . . . . ? C31 B1 C11 C15 -176.3(2) . . . . ? C1 B1 C11 C15 -57.1(3) . . . . ? C21 B1 C11 C12 -113.9(3) . . . . ? C31 B1 C11 C12 6.7(3) . . . . ? C1 B1 C11 C12 125.9(3) . . . . ? C21 B1 C11 Fe2 156.5(2) . . . . ? C31 B1 C11 Fe2 -82.9(3) . . . . ? C1 B1 C11 Fe2 36.4(4) . . . . ? C13 Fe2 C11 C15 -80.6(2) . . . . ? C14 Fe2 C11 C15 -36.72(19) . . . . ? C12 Fe2 C11 C15 -117.8(2) . . . . ? C20 Fe2 C11 C15 81.9(2) . . . . ? C16 Fe2 C11 C15 123.14(18) . . . . ? C19 Fe2 C11 C15 49.8(4) . . . . ? C17 Fe2 C11 C15 164.79(18) . . . . ? C18 Fe2 C11 C15 -164.1(3) . . . . ? C13 Fe2 C11 C12 37.3(2) . . . . ? C14 Fe2 C11 C12 81.1(2) . . . . ? C20 Fe2 C11 C12 -160.23(19) . . . . ? C16 Fe2 C11 C12 -119.0(2) . . . . ? C19 Fe2 C11 C12 167.7(3) . . . . ? C17 Fe2 C11 C12 -77.4(2) . . . . ? C18 Fe2 C11 C12 -46.2(4) . . . . ? C15 Fe2 C11 C12 117.8(2) . . . . ? C13 Fe2 C11 B1 156.0(3) . . . . ? C14 Fe2 C11 B1 -160.2(3) . . . . ? C12 Fe2 C11 B1 118.7(3) . . . . ? C20 Fe2 C11 B1 -41.5(3) . . . . ? C16 Fe2 C11 B1 -0.3(3) . . . . ? C19 Fe2 C11 B1 -73.6(5) . . . . ? C17 Fe2 C11 B1 41.3(3) . . . . ? C18 Fe2 C11 B1 72.5(4) . . . . ? C15 Fe2 C11 B1 -123.4(3) . . . . ? C15 C11 C12 C13 -1.4(3) . . . . ? B1 C11 C12 C13 176.2(2) . . . . ? Fe2 C11 C12 C13 -58.9(2) . . . . ? C15 C11 C12 Fe2 57.51(17) . . . . ? B1 C11 C12 Fe2 -124.9(2) . . . . ? C14 Fe2 C12 C13 38.3(2) . . . . ? C20 Fe2 C12 C13 168.1(3) . . . . ? C16 Fe2 C12 C13 -160.6(2) . . . . ? C19 Fe2 C12 C13 -46.3(5) . . . . ? C17 Fe2 C12 C13 -118.8(2) . . . . ? C18 Fe2 C12 C13 -77.5(3) . . . . ? C15 Fe2 C12 C13 82.4(2) . . . . ? C11 Fe2 C12 C13 120.6(3) . . . . ? C13 Fe2 C12 C11 -120.6(3) . . . . ? C14 Fe2 C12 C11 -82.4(2) . . . . ? C20 Fe2 C12 C11 47.5(4) . . . . ? C16 Fe2 C12 C11 78.8(2) . . . . ? C19 Fe2 C12 C11 -167.0(4) . . . . ? C17 Fe2 C12 C11 120.58(18) . . . . ? C18 Fe2 C12 C11 161.92(18) . . . . ? C15 Fe2 C12 C11 -38.26(17) . . . . ? C11 C12 C13 C14 1.2(4) . . . . ? Fe2 C12 C13 C14 -60.0(2) . . . . ? C11 C12 C13 Fe2 61.2(2) . . . . ? C12 Fe2 C13 C14 118.2(3) . . . . ? C20 Fe2 C13 C14 -47.7(5) . . . . ? C16 Fe2 C13 C14 165.3(3) . . . . ? C19 Fe2 C13 C14 -79.1(2) . . . . ? C17 Fe2 C13 C14 -162.52(18) . . . . ? C18 Fe2 C13 C14 -120.4(2) . . . . ? C15 Fe2 C13 C14 38.18(17) . . . . ? C11 Fe2 C13 C14 81.53(19) . . . . ? C14 Fe2 C13 C12 -118.2(3) . . . . ? C20 Fe2 C13 C12 -165.9(4) . . . . ? C16 Fe2 C13 C12 47.1(4) . . . . ? C19 Fe2 C13 C12 162.7(2) . . . . ? C17 Fe2 C13 C12 79.3(2) . . . . ? C18 Fe2 C13 C12 121.4(2) . . . . ? C15 Fe2 C13 C12 -80.0(2) . . . . ? C11 Fe2 C13 C12 -36.7(2) . . . . ? C12 C13 C14 C15 -0.4(4) . . . . ? Fe2 C13 C14 C15 -60.6(2) . . . . ? C12 C13 C14 Fe2 60.2(2) . . . . ? C12 Fe2 C14 C13 -38.54(17) . . . . ? C20 Fe2 C14 C13 162.76(17) . . . . ? C16 Fe2 C14 C13 -162.9(3) . . . . ? C19 Fe2 C14 C13 120.36(19) . . . . ? C17 Fe2 C14 C13 42.8(4) . . . . ? C18 Fe2 C14 C13 78.1(2) . . . . ? C15 Fe2 C14 C13 -118.4(3) . . . . ? C11 Fe2 C14 C13 -82.06(18) . . . . ? C13 Fe2 C14 C15 118.4(3) . . . . ? C12 Fe2 C14 C15 79.84(19) . . . . ? C20 Fe2 C14 C15 -78.9(2) . . . . ? C16 Fe2 C14 C15 -44.5(4) . . . . ? C19 Fe2 C14 C15 -121.3(2) . . . . ? C17 Fe2 C14 C15 161.2(3) . . . . ? C18 Fe2 C14 C15 -163.5(2) . . . . ? C11 Fe2 C14 C15 36.32(18) . . . . ? C13 C14 C15 C11 -0.4(3) . . . . ? Fe2 C14 C15 C11 -60.27(19) . . . . ? C13 C14 C15 Fe2 59.8(2) . . . . ? C12 C11 C15 C14 1.1(3) . . . . ? B1 C11 C15 C14 -176.4(2) . . . . ? Fe2 C11 C15 C14 58.2(2) . . . . ? C12 C11 C15 Fe2 -57.04(18) . . . . ? B1 C11 C15 Fe2 125.5(3) . . . . ? C13 Fe2 C15 C14 -38.3(2) . . . . ? C12 Fe2 C15 C14 -82.8(2) . . . . ? C20 Fe2 C15 C14 121.4(2) . . . . ? C16 Fe2 C15 C14 163.6(2) . . . . ? C19 Fe2 C15 C14 78.3(2) . . . . ? C17 Fe2 C15 C14 -159.9(4) . . . . ? C18 Fe2 C15 C14 42.6(5) . . . . ? C11 Fe2 C15 C14 -121.2(3) . . . . ? C13 Fe2 C15 C11 82.97(19) . . . . ? C14 Fe2 C15 C11 121.2(3) . . . . ? C12 Fe2 C15 C11 38.41(16) . . . . ? C20 Fe2 C15 C11 -117.36(17) . . . . ? C16 Fe2 C15 C11 -75.2(2) . . . . ? C19 Fe2 C15 C11 -160.47(17) . . . . ? C17 Fe2 C15 C11 -38.7(5) . . . . ? C18 Fe2 C15 C11 163.8(3) . . . . ? C13 Fe2 C16 C20 163.9(3) . . . . ? C14 Fe2 C16 C20 -45.9(4) . . . . ? C12 Fe2 C16 C20 -161.77(18) . . . . ? C19 Fe2 C16 C20 37.92(19) . . . . ? C17 Fe2 C16 C20 119.5(3) . . . . ? C18 Fe2 C16 C20 81.5(2) . . . . ? C15 Fe2 C16 C20 -79.4(2) . . . . ? C11 Fe2 C16 C20 -120.14(18) . . . . ? C13 Fe2 C16 C17 44.4(4) . . . . ? C14 Fe2 C16 C17 -165.4(3) . . . . ? C12 Fe2 C16 C17 78.7(2) . . . . ? C20 Fe2 C16 C17 -119.5(3) . . . . ? C19 Fe2 C16 C17 -81.6(2) . . . . ? C18 Fe2 C16 C17 -38.0(2) . . . . ? C15 Fe2 C16 C17 161.1(2) . . . . ? C11 Fe2 C16 C17 120.4(2) . . . . ? C20 C16 C17 C18 0.3(3) . . . . ? Fe2 C16 C17 C18 59.8(2) . . . . ? C20 C16 C17 Fe2 -59.4(2) . . . . ? C13 Fe2 C17 C16 -161.52(18) . . . . ? C14 Fe2 C17 C16 167.2(3) . . . . ? C12 Fe2 C17 C16 -119.1(2) . . . . ? C20 Fe2 C17 C16 37.26(19) . . . . ? C19 Fe2 C17 C16 81.5(2) . . . . ? C18 Fe2 C17 C16 118.8(3) . . . . ? C15 Fe2 C17 C16 -49.2(5) . . . . ? C11 Fe2 C17 C16 -77.8(2) . . . . ? C13 Fe2 C17 C18 79.7(2) . . . . ? C14 Fe2 C17 C18 48.4(5) . . . . ? C12 Fe2 C17 C18 122.1(2) . . . . ? C20 Fe2 C17 C18 -81.5(2) . . . . ? C16 Fe2 C17 C18 -118.8(3) . . . . ? C19 Fe2 C17 C18 -37.3(2) . . . . ? C15 Fe2 C17 C18 -168.0(4) . . . . ? C11 Fe2 C17 C18 163.4(2) . . . . ? C16 C17 C18 C19 -0.6(4) . . . . ? Fe2 C17 C18 C19 58.9(2) . . . . ? C16 C17 C18 Fe2 -59.6(2) . . . . ? C13 Fe2 C18 C19 121.9(2) . . . . ? C14 Fe2 C18 C19 79.9(2) . . . . ? C12 Fe2 C18 C19 164.10(19) . . . . ? C20 Fe2 C18 C19 -38.3(2) . . . . ? C16 Fe2 C18 C19 -81.8(2) . . . . ? C17 Fe2 C18 C19 -119.7(3) . . . . ? C15 Fe2 C18 C19 48.3(5) . . . . ? C11 Fe2 C18 C19 -161.8(3) . . . . ? C13 Fe2 C18 C17 -118.4(2) . . . . ? C14 Fe2 C18 C17 -160.4(2) . . . . ? C12 Fe2 C18 C17 -76.2(2) . . . . ? C20 Fe2 C18 C17 81.4(2) . . . . ? C16 Fe2 C18 C17 37.9(2) . . . . ? C19 Fe2 C18 C17 119.7(3) . . . . ? C15 Fe2 C18 C17 168.0(3) . . . . ? C11 Fe2 C18 C17 -42.1(4) . . . . ? C17 C18 C19 C20 0.6(4) . . . . ? Fe2 C18 C19 C20 59.5(2) . . . . ? C17 C18 C19 Fe2 -58.9(2) . . . . ? C13 Fe2 C19 C18 -76.6(3) . . . . ? C14 Fe2 C19 C18 -119.1(2) . . . . ? C12 Fe2 C19 C18 -41.8(5) . . . . ? C20 Fe2 C19 C18 118.6(3) . . . . ? C16 Fe2 C19 C18 81.4(2) . . . . ? C17 Fe2 C19 C18 37.5(2) . . . . ? C15 Fe2 C19 C18 -161.41(19) . . . . ? C11 Fe2 C19 C18 162.0(3) . . . . ? C13 Fe2 C19 C20 164.8(2) . . . . ? C14 Fe2 C19 C20 122.3(2) . . . . ? C12 Fe2 C19 C20 -160.4(4) . . . . ? C16 Fe2 C19 C20 -37.2(2) . . . . ? C17 Fe2 C19 C20 -81.1(2) . . . . ? C18 Fe2 C19 C20 -118.6(3) . . . . ? C15 Fe2 C19 C20 80.0(2) . . . . ? C11 Fe2 C19 C20 43.4(4) . . . . ? C17 C16 C20 C19 0.0(3) . . . . ? Fe2 C16 C20 C19 -59.4(2) . . . . ? C17 C16 C20 Fe2 59.4(2) . . . . ? C18 C19 C20 C16 -0.4(3) . . . . ? Fe2 C19 C20 C16 59.5(2) . . . . ? C18 C19 C20 Fe2 -60.0(2) . . . . ? C13 Fe2 C20 C16 -160.9(4) . . . . ? C14 Fe2 C20 C16 163.02(17) . . . . ? C12 Fe2 C20 C16 43.4(4) . . . . ? C19 Fe2 C20 C16 -119.4(3) . . . . ? C17 Fe2 C20 C16 -37.63(18) . . . . ? C18 Fe2 C20 C16 -81.6(2) . . . . ? C15 Fe2 C20 C16 120.36(17) . . . . ? C11 Fe2 C20 C16 77.7(2) . . . . ? C13 Fe2 C20 C19 -41.5(5) . . . . ? C14 Fe2 C20 C19 -77.6(2) . . . . ? C12 Fe2 C20 C19 162.8(3) . . . . ? C16 Fe2 C20 C19 119.4(3) . . . . ? C17 Fe2 C20 C19 81.8(2) . . . . ? C18 Fe2 C20 C19 37.8(2) . . . . ? C15 Fe2 C20 C19 -120.3(2) . . . . ? C11 Fe2 C20 C19 -162.9(2) . . . . ? C31 B1 C21 C22 -164.6(2) . . . . ? C1 B1 C21 C22 70.0(3) . . . . ? C11 B1 C21 C22 -50.2(4) . . . . ? C31 B1 C21 C25 22.6(4) . . . . ? C1 B1 C21 C25 -102.8(3) . . . . ? C11 B1 C21 C25 137.0(3) . . . . ? C31 B1 C21 Fe3 -71.7(3) . . . . ? C1 B1 C21 Fe3 162.94(19) . . . . ? C11 B1 C21 Fe3 42.8(3) . . . . ? C23 Fe3 C21 C22 -37.13(17) . . . . ? C24 Fe3 C21 C22 -80.82(18) . . . . ? C26 Fe3 C21 C22 123.34(18) . . . . ? C30 Fe3 C21 C22 164.72(18) . . . . ? C27 Fe3 C21 C22 81.1(2) . . . . ? C29 Fe3 C21 C22 -164.7(4) . . . . ? C28 Fe3 C21 C22 47.8(4) . . . . ? C25 Fe3 C21 C22 -117.5(2) . . . . ? C23 Fe3 C21 C25 80.36(18) . . . . ? C24 Fe3 C21 C25 36.67(17) . . . . ? C26 Fe3 C21 C25 -119.17(19) . . . . ? C30 Fe3 C21 C25 -77.8(2) . . . . ? C27 Fe3 C21 C25 -161.44(19) . . . . ? C29 Fe3 C21 C25 -47.2(4) . . . . ? C28 Fe3 C21 C25 165.3(3) . . . . ? C22 Fe3 C21 C25 117.5(2) . . . . ? C23 Fe3 C21 B1 -157.6(3) . . . . ? C24 Fe3 C21 B1 158.7(3) . . . . ? C26 Fe3 C21 B1 2.8(3) . . . . ? C30 Fe3 C21 B1 44.2(3) . . . . ? C27 Fe3 C21 B1 -39.4(3) . . . . ? C29 Fe3 C21 B1 74.8(5) . . . . ? C28 Fe3 C21 B1 -72.7(4) . . . . ? C22 Fe3 C21 B1 -120.5(3) . . . . ? C25 Fe3 C21 B1 122.0(3) . . . . ? C25 C21 C22 C23 0.6(3) . . . . ? B1 C21 C22 C23 -173.6(2) . . . . ? Fe3 C21 C22 C23 58.6(2) . . . . ? C25 C21 C22 Fe3 -58.03(17) . . . . ? B1 C21 C22 Fe3 127.8(2) . . . . ? C24 Fe3 C22 C23 -38.08(18) . . . . ? C26 Fe3 C22 C23 163.98(19) . . . . ? C30 Fe3 C22 C23 -163.5(4) . . . . ? C27 Fe3 C22 C23 122.54(19) . . . . ? C29 Fe3 C22 C23 47.1(4) . . . . ? C28 Fe3 C22 C23 80.1(2) . . . . ? C25 Fe3 C22 C23 -82.29(18) . . . . ? C21 Fe3 C22 C23 -120.9(2) . . . . ? C23 Fe3 C22 C21 120.9(2) . . . . ? C24 Fe3 C22 C21 82.82(17) . . . . ? C26 Fe3 C22 C21 -75.1(2) . . . . ? C30 Fe3 C22 C21 -42.6(4) . . . . ? C27 Fe3 C22 C21 -116.57(18) . . . . ? C29 Fe3 C22 C21 167.9(3) . . . . ? C28 Fe3 C22 C21 -158.97(17) . . . . ? C25 Fe3 C22 C21 38.60(15) . . . . ? C21 C22 C23 C24 -0.7(3) . . . . ? Fe3 C22 C23 C24 59.8(2) . . . . ? C21 C22 C23 Fe3 -60.5(2) . . . . ? C26 Fe3 C23 C24 -163.2(3) . . . . ? C30 Fe3 C23 C24 48.6(4) . . . . ? C27 Fe3 C23 C24 165.05(17) . . . . ? C29 Fe3 C23 C24 81.3(2) . . . . ? C28 Fe3 C23 C24 123.66(18) . . . . ? C22 Fe3 C23 C24 -118.4(2) . . . . ? C25 Fe3 C23 C24 -38.40(16) . . . . ? C21 Fe3 C23 C24 -81.96(17) . . . . ? C24 Fe3 C23 C22 118.4(2) . . . . ? C26 Fe3 C23 C22 -44.8(4) . . . . ? C30 Fe3 C23 C22 167.0(3) . . . . ? C27 Fe3 C23 C22 -76.6(2) . . . . ? C29 Fe3 C23 C22 -160.32(17) . . . . ? C28 Fe3 C23 C22 -117.94(18) . . . . ? C25 Fe3 C23 C22 79.99(17) . . . . ? C21 Fe3 C23 C22 36.44(16) . . . . ? C22 C23 C24 C25 0.5(3) . . . . ? Fe3 C23 C24 C25 60.58(19) . . . . ? C22 C23 C24 Fe3 -60.0(2) . . . . ? C26 Fe3 C24 C23 166.3(3) . . . . ? C30 Fe3 C24 C23 -159.32(17) . . . . ? C27 Fe3 C24 C23 -41.6(4) . . . . ? C29 Fe3 C24 C23 -117.20(18) . . . . ? C28 Fe3 C24 C23 -75.0(2) . . . . ? C22 Fe3 C24 C23 38.44(16) . . . . ? C25 Fe3 C24 C23 118.1(2) . . . . ? C21 Fe3 C24 C23 81.78(17) . . . . ? C23 Fe3 C24 C25 -118.1(2) . . . . ? C26 Fe3 C24 C25 48.2(4) . . . . ? C30 Fe3 C24 C25 82.6(2) . . . . ? C27 Fe3 C24 C25 -159.7(4) . . . . ? C29 Fe3 C24 C25 124.67(18) . . . . ? C28 Fe3 C24 C25 166.83(18) . . . . ? C22 Fe3 C24 C25 -79.69(17) . . . . ? C21 Fe3 C24 C25 -36.34(16) . . . . ? C23 C24 C25 C21 -0.2(3) . . . . ? Fe3 C24 C25 C21 59.90(19) . . . . ? C23 C24 C25 Fe3 -60.1(2) . . . . ? C22 C21 C25 C24 -0.2(3) . . . . ? B1 C21 C25 C24 173.9(2) . . . . ? Fe3 C21 C25 C24 -58.09(19) . . . . ? C22 C21 C25 Fe3 57.88(18) . . . . ? B1 C21 C25 Fe3 -128.0(3) . . . . ? C23 Fe3 C25 C24 38.29(17) . . . . ? C26 Fe3 C25 C24 -159.88(19) . . . . ? C30 Fe3 C25 C24 -116.61(19) . . . . ? C27 Fe3 C25 C24 164.0(3) . . . . ? C29 Fe3 C25 C24 -75.0(2) . . . . ? C28 Fe3 C25 C24 -38.3(5) . . . . ? C22 Fe3 C25 C24 82.87(19) . . . . ? C21 Fe3 C25 C24 121.3(2) . . . . ? C23 Fe3 C25 C21 -83.05(17) . . . . ? C24 Fe3 C25 C21 -121.3(2) . . . . ? C26 Fe3 C25 C21 78.8(2) . . . . ? C30 Fe3 C25 C21 122.05(18) . . . . ? C27 Fe3 C25 C21 42.7(4) . . . . ? C29 Fe3 C25 C21 163.63(18) . . . . ? C28 Fe3 C25 C21 -159.7(4) . . . . ? C22 Fe3 C25 C21 -38.47(16) . . . . ? C23 Fe3 C26 C27 -41.9(5) . . . . ? C24 Fe3 C26 C27 166.7(3) . . . . ? C30 Fe3 C26 C27 119.2(3) . . . . ? C29 Fe3 C26 C27 81.8(2) . . . . ? C28 Fe3 C26 C27 37.6(2) . . . . ? C22 Fe3 C26 C27 -76.0(2) . . . . ? C25 Fe3 C26 C27 -158.47(18) . . . . ? C21 Fe3 C26 C27 -116.78(19) . . . . ? C23 Fe3 C26 C30 -161.1(3) . . . . ? C24 Fe3 C26 C30 47.4(4) . . . . ? C27 Fe3 C26 C30 -119.2(3) . . . . ? C29 Fe3 C26 C30 -37.41(19) . . . . ? C28 Fe3 C26 C30 -81.6(2) . . . . ? C22 Fe3 C26 C30 164.80(18) . . . . ? C25 Fe3 C26 C30 82.3(2) . . . . ? C21 Fe3 C26 C30 124.01(19) . . . . ? C30 C26 C27 C28 0.0(4) . . . . ? Fe3 C26 C27 C28 -59.3(2) . . . . ? C30 C26 C27 Fe3 59.3(2) . . . . ? C23 Fe3 C27 C26 164.88(18) . . . . ? C24 Fe3 C27 C26 -163.6(3) . . . . ? C30 Fe3 C27 C26 -37.9(2) . . . . ? C29 Fe3 C27 C26 -81.3(2) . . . . ? C28 Fe3 C27 C26 -119.5(3) . . . . ? C22 Fe3 C27 C26 122.9(2) . . . . ? C25 Fe3 C27 C26 50.3(4) . . . . ? C21 Fe3 C27 C26 80.9(2) . . . . ? C23 Fe3 C27 C28 -75.6(2) . . . . ? C24 Fe3 C27 C28 -44.1(5) . . . . ? C26 Fe3 C27 C28 119.5(3) . . . . ? C30 Fe3 C27 C28 81.6(2) . . . . ? C29 Fe3 C27 C28 38.2(2) . . . . ? C22 Fe3 C27 C28 -117.6(2) . . . . ? C25 Fe3 C27 C28 169.8(3) . . . . ? C21 Fe3 C27 C28 -159.6(2) . . . . ? C26 C27 C28 C29 -0.2(4) . . . . ? Fe3 C27 C28 C29 -59.3(2) . . . . ? C26 C27 C28 Fe3 59.1(2) . . . . ? C23 Fe3 C28 C27 123.1(2) . . . . ? C24 Fe3 C28 C27 164.2(2) . . . . ? C26 Fe3 C28 C27 -37.5(2) . . . . ? C30 Fe3 C28 C27 -81.6(2) . . . . ? C29 Fe3 C28 C27 -118.7(3) . . . . ? C22 Fe3 C28 C27 80.5(2) . . . . ? C25 Fe3 C28 C27 -166.3(4) . . . . ? C21 Fe3 C28 C27 46.5(4) . . . . ? C23 Fe3 C28 C29 -118.3(2) . . . . ? C24 Fe3 C28 C29 -77.1(3) . . . . ? C26 Fe3 C28 C29 81.2(2) . . . . ? C30 Fe3 C28 C29 37.1(2) . . . . ? C27 Fe3 C28 C29 118.7(3) . . . . ? C22 Fe3 C28 C29 -160.84(19) . . . . ? C25 Fe3 C28 C29 -47.6(6) . . . . ? C21 Fe3 C28 C29 165.2(3) . . . . ? C27 C28 C29 C30 0.3(4) . . . . ? Fe3 C28 C29 C30 -59.0(2) . . . . ? C27 C28 C29 Fe3 59.3(2) . . . . ? C23 Fe3 C29 C30 -160.38(19) . . . . ? C24 Fe3 C29 C30 -117.8(2) . . . . ? C26 Fe3 C29 C30 37.9(2) . . . . ? C27 Fe3 C29 C30 81.8(2) . . . . ? C28 Fe3 C29 C30 119.8(3) . . . . ? C22 Fe3 C29 C30 165.5(3) . . . . ? C25 Fe3 C29 C30 -76.2(2) . . . . ? C21 Fe3 C29 C30 -40.3(5) . . . . ? C23 Fe3 C29 C28 79.8(2) . . . . ? C24 Fe3 C29 C28 122.4(2) . . . . ? C26 Fe3 C29 C28 -81.9(2) . . . . ? C30 Fe3 C29 C28 -119.8(3) . . . . ? C27 Fe3 C29 C28 -38.0(2) . . . . ? C22 Fe3 C29 C28 45.6(4) . . . . ? C25 Fe3 C29 C28 164.0(2) . . . . ? C21 Fe3 C29 C28 -160.1(3) . . . . ? C28 C29 C30 C26 -0.3(4) . . . . ? Fe3 C29 C30 C26 -59.3(2) . . . . ? C28 C29 C30 Fe3 59.0(2) . . . . ? C27 C26 C30 C29 0.1(4) . . . . ? Fe3 C26 C30 C29 59.6(2) . . . . ? C27 C26 C30 Fe3 -59.5(2) . . . . ? C23 Fe3 C30 C29 45.7(4) . . . . ? C24 Fe3 C30 C29 80.6(2) . . . . ? C26 Fe3 C30 C29 -119.2(3) . . . . ? C27 Fe3 C30 C29 -81.6(2) . . . . ? C28 Fe3 C30 C29 -37.64(19) . . . . ? C22 Fe3 C30 C29 -162.0(3) . . . . ? C25 Fe3 C30 C29 123.79(19) . . . . ? C21 Fe3 C30 C29 165.82(17) . . . . ? C23 Fe3 C30 C26 164.9(3) . . . . ? C24 Fe3 C30 C26 -160.17(19) . . . . ? C27 Fe3 C30 C26 37.7(2) . . . . ? C29 Fe3 C30 C26 119.2(3) . . . . ? C28 Fe3 C30 C26 81.6(2) . . . . ? C22 Fe3 C30 C26 -42.7(5) . . . . ? C25 Fe3 C30 C26 -116.97(19) . . . . ? C21 Fe3 C30 C26 -74.9(2) . . . . ? C21 B1 C31 C32 -162.2(2) . . . . ? C1 B1 C31 C32 -38.1(3) . . . . ? C11 B1 C31 C32 79.7(3) . . . . ? C21 B1 C31 C35 36.2(3) . . . . ? C1 B1 C31 C35 160.4(2) . . . . ? C11 B1 C31 C35 -81.9(3) . . . . ? C21 B1 C31 Fe4 -62.5(3) . . . . ? C1 B1 C31 Fe4 61.7(3) . . . . ? C11 B1 C31 Fe4 179.4(2) . . . . ? C34 Fe4 C31 C32 -80.66(17) . . . . ? C38 Fe4 C31 C32 42.5(4) . . . . ? C36 Fe4 C31 C32 122.15(18) . . . . ? C33 Fe4 C31 C32 -36.59(16) . . . . ? C39 Fe4 C31 C32 -158.1(3) . . . . ? C35 Fe4 C31 C32 -117.5(2) . . . . ? C37 Fe4 C31 C32 79.2(2) . . . . ? C40 Fe4 C31 C32 164.98(18) . . . . ? C34 Fe4 C31 C35 36.84(16) . . . . ? C38 Fe4 C31 C35 160.0(3) . . . . ? C36 Fe4 C31 C35 -120.34(18) . . . . ? C33 Fe4 C31 C35 80.92(17) . . . . ? C39 Fe4 C31 C35 -40.6(4) . . . . ? C37 Fe4 C31 C35 -163.25(17) . . . . ? C40 Fe4 C31 C35 -77.5(2) . . . . ? C32 Fe4 C31 C35 117.5(2) . . . . ? C34 Fe4 C31 B1 157.8(3) . . . . ? C38 Fe4 C31 B1 -79.0(5) . . . . ? C36 Fe4 C31 B1 0.6(3) . . . . ? C33 Fe4 C31 B1 -158.1(3) . . . . ? C39 Fe4 C31 B1 80.4(4) . . . . ? C35 Fe4 C31 B1 120.9(3) . . . . ? C37 Fe4 C31 B1 -42.3(3) . . . . ? C40 Fe4 C31 B1 43.4(3) . . . . ? C32 Fe4 C31 B1 -121.6(3) . . . . ? C35 C31 C32 C33 1.5(3) . . . . ? B1 C31 C32 C33 -163.4(2) . . . . ? Fe4 C31 C32 C33 58.67(19) . . . . ? C35 C31 C32 Fe4 -57.14(16) . . . . ? B1 C31 C32 Fe4 138.0(2) . . . . ? C34 Fe4 C32 C33 -38.41(17) . . . . ? C38 Fe4 C32 C33 74.6(2) . . . . ? C36 Fe4 C32 C33 160.78(18) . . . . ? C39 Fe4 C32 C33 36.4(4) . . . . ? C35 Fe4 C32 C33 -82.88(18) . . . . ? C37 Fe4 C32 C33 117.59(19) . . . . ? C40 Fe4 C32 C33 -161.8(3) . . . . ? C31 Fe4 C32 C33 -121.5(2) . . . . ? C34 Fe4 C32 C31 83.06(17) . . . . ? C38 Fe4 C32 C31 -163.95(17) . . . . ? C36 Fe4 C32 C31 -77.8(2) . . . . ? C33 Fe4 C32 C31 121.5(2) . . . . ? C39 Fe4 C32 C31 157.9(3) . . . . ? C35 Fe4 C32 C31 38.59(15) . . . . ? C37 Fe4 C32 C31 -120.94(18) . . . . ? C40 Fe4 C32 C31 -40.4(4) . . . . ? C31 C32 C33 C34 -1.2(3) . . . . ? Fe4 C32 C33 C34 59.40(19) . . . . ? C31 C32 C33 Fe4 -60.61(19) . . . . ? C34 Fe4 C33 C32 118.4(2) . . . . ? C38 Fe4 C33 C32 -123.54(18) . . . . ? C36 Fe4 C33 C32 -51.8(4) . . . . ? C39 Fe4 C33 C32 -165.33(17) . . . . ? C35 Fe4 C33 C32 79.63(17) . . . . ? C37 Fe4 C33 C32 -82.4(2) . . . . ? C40 Fe4 C33 C32 164.6(3) . . . . ? C31 Fe4 C33 C32 36.13(16) . . . . ? C38 Fe4 C33 C34 118.06(19) . . . . ? C36 Fe4 C33 C34 -170.2(3) . . . . ? C39 Fe4 C33 C34 76.3(2) . . . . ? C35 Fe4 C33 C34 -38.76(17) . . . . ? C37 Fe4 C33 C34 159.23(19) . . . . ? C40 Fe4 C33 C34 46.2(4) . . . . ? C32 Fe4 C33 C34 -118.4(2) . . . . ? C31 Fe4 C33 C34 -82.26(18) . . . . ? C32 C33 C34 C35 0.4(3) . . . . ? Fe4 C33 C34 C35 60.38(18) . . . . ? C32 C33 C34 Fe4 -60.02(19) . . . . ? C38 Fe4 C34 C35 162.98(16) . . . . ? C36 Fe4 C34 C35 53.3(4) . . . . ? C33 Fe4 C34 C35 -117.6(2) . . . . ? C39 Fe4 C34 C35 121.92(17) . . . . ? C37 Fe4 C34 C35 -168.8(3) . . . . ? C40 Fe4 C34 C35 81.6(2) . . . . ? C32 Fe4 C34 C35 -79.48(17) . . . . ? C31 Fe4 C34 C35 -36.28(15) . . . . ? C38 Fe4 C34 C33 -79.5(2) . . . . ? C36 Fe4 C34 C33 170.9(3) . . . . ? C39 Fe4 C34 C33 -120.51(18) . . . . ? C35 Fe4 C34 C33 117.6(2) . . . . ? C37 Fe4 C34 C33 -51.2(4) . . . . ? C40 Fe4 C34 C33 -160.83(19) . . . . ? C32 Fe4 C34 C33 38.09(17) . . . . ? C31 Fe4 C34 C33 81.29(18) . . . . ? C33 C34 C35 C31 0.6(3) . . . . ? Fe4 C34 C35 C31 60.98(18) . . . . ? C33 C34 C35 Fe4 -60.37(19) . . . . ? C32 C31 C35 C34 -1.3(3) . . . . ? B1 C31 C35 C34 163.6(2) . . . . ? Fe4 C31 C35 C34 -58.79(19) . . . . ? C32 C31 C35 Fe4 57.49(16) . . . . ? B1 C31 C35 Fe4 -137.6(2) . . . . ? C38 Fe4 C35 C34 -41.1(4) . . . . ? C36 Fe4 C35 C34 -159.26(18) . . . . ? C33 Fe4 C35 C34 38.78(16) . . . . ? C39 Fe4 C35 C34 -75.1(2) . . . . ? C37 Fe4 C35 C34 167.0(3) . . . . ? C40 Fe4 C35 C34 -117.14(18) . . . . ? C32 Fe4 C35 C34 82.90(17) . . . . ? C31 Fe4 C35 C34 121.3(2) . . . . ? C34 Fe4 C35 C31 -121.3(2) . . . . ? C38 Fe4 C35 C31 -162.4(3) . . . . ? C36 Fe4 C35 C31 79.44(19) . . . . ? C33 Fe4 C35 C31 -82.52(16) . . . . ? C39 Fe4 C35 C31 163.64(16) . . . . ? C37 Fe4 C35 C31 45.7(4) . . . . ? C40 Fe4 C35 C31 121.56(17) . . . . ? C32 Fe4 C35 C31 -38.39(15) . . . . ? C34 Fe4 C36 C40 38.4(4) . . . . ? C38 Fe4 C36 C40 -80.9(2) . . . . ? C33 Fe4 C36 C40 -159.3(3) . . . . ? C39 Fe4 C36 C40 -36.94(19) . . . . ? C35 Fe4 C36 C40 77.8(2) . . . . ? C37 Fe4 C36 C40 -118.5(3) . . . . ? C32 Fe4 C36 C40 161.99(18) . . . . ? C31 Fe4 C36 C40 120.16(19) . . . . ? C34 Fe4 C36 C37 156.9(3) . . . . ? C38 Fe4 C36 C37 37.62(19) . . . . ? C33 Fe4 C36 C37 -40.8(5) . . . . ? C39 Fe4 C36 C37 81.6(2) . . . . ? C35 Fe4 C36 C37 -163.70(18) . . . . ? C40 Fe4 C36 C37 118.5(3) . . . . ? C32 Fe4 C36 C37 -79.5(2) . . . . ? C31 Fe4 C36 C37 -121.35(19) . . . . ? C40 C36 C37 C38 0.8(3) . . . . ? Fe4 C36 C37 C38 -59.0(2) . . . . ? C40 C36 C37 Fe4 59.8(2) . . . . ? C34 Fe4 C37 C38 -38.8(4) . . . . ? C36 Fe4 C37 C38 119.2(3) . . . . ? C33 Fe4 C37 C38 -76.2(2) . . . . ? C39 Fe4 C37 C38 37.6(2) . . . . ? C35 Fe4 C37 C38 163.9(3) . . . . ? C40 Fe4 C37 C38 81.1(2) . . . . ? C32 Fe4 C37 C38 -119.54(19) . . . . ? C31 Fe4 C37 C38 -161.82(17) . . . . ? C34 Fe4 C37 C36 -158.0(3) . . . . ? C38 Fe4 C37 C36 -119.2(3) . . . . ? C33 Fe4 C37 C36 164.58(19) . . . . ? C39 Fe4 C37 C36 -81.6(2) . . . . ? C35 Fe4 C37 C36 44.7(4) . . . . ? C40 Fe4 C37 C36 -38.1(2) . . . . ? C32 Fe4 C37 C36 121.27(19) . . . . ? C31 Fe4 C37 C36 79.0(2) . . . . ? C36 C37 C38 C39 -0.5(3) . . . . ? Fe4 C37 C38 C39 -59.5(2) . . . . ? C36 C37 C38 Fe4 59.0(2) . . . . ? C34 Fe4 C38 C37 163.83(18) . . . . ? C36 Fe4 C38 C37 -37.9(2) . . . . ? C33 Fe4 C38 C37 121.6(2) . . . . ? C39 Fe4 C38 C37 -119.5(3) . . . . ? C35 Fe4 C38 C37 -166.1(3) . . . . ? C40 Fe4 C38 C37 -81.9(2) . . . . ? C32 Fe4 C38 C37 80.7(2) . . . . ? C31 Fe4 C38 C37 49.1(4) . . . . ? C34 Fe4 C38 C39 -76.7(2) . . . . ? C36 Fe4 C38 C39 81.6(2) . . . . ? C33 Fe4 C38 C39 -118.9(2) . . . . ? C35 Fe4 C38 C39 -46.6(4) . . . . ? C37 Fe4 C38 C39 119.5(3) . . . . ? C40 Fe4 C38 C39 37.6(2) . . . . ? C32 Fe4 C38 C39 -159.76(19) . . . . ? C31 Fe4 C38 C39 168.6(3) . . . . ? C37 C38 C39 C40 -0.1(3) . . . . ? Fe4 C38 C39 C40 -59.6(2) . . . . ? C37 C38 C39 Fe4 59.6(2) . . . . ? C34 Fe4 C39 C40 -121.2(2) . . . . ? C38 Fe4 C39 C40 119.0(3) . . . . ? C36 Fe4 C39 C40 37.3(2) . . . . ? C33 Fe4 C39 C40 -162.42(19) . . . . ? C35 Fe4 C39 C40 -80.2(2) . . . . ? C37 Fe4 C39 C40 81.5(2) . . . . ? C32 Fe4 C39 C40 170.7(3) . . . . ? C31 Fe4 C39 C40 -50.5(4) . . . . ? C34 Fe4 C39 C38 119.9(2) . . . . ? C36 Fe4 C39 C38 -81.6(2) . . . . ? C33 Fe4 C39 C38 78.6(2) . . . . ? C35 Fe4 C39 C38 160.8(2) . . . . ? C37 Fe4 C39 C38 -37.5(2) . . . . ? C40 Fe4 C39 C38 -119.0(3) . . . . ? C32 Fe4 C39 C38 51.8(4) . . . . ? C31 Fe4 C39 C38 -169.5(3) . . . . ? C38 C39 C40 C36 0.6(3) . . . . ? Fe4 C39 C40 C36 -58.7(2) . . . . ? C38 C39 C40 Fe4 59.3(2) . . . . ? C37 C36 C40 C39 -0.9(3) . . . . ? Fe4 C36 C40 C39 58.9(2) . . . . ? C37 C36 C40 Fe4 -59.8(2) . . . . ? C34 Fe4 C40 C39 75.3(2) . . . . ? C38 Fe4 C40 C39 -38.0(2) . . . . ? C36 Fe4 C40 C39 -120.2(3) . . . . ? C33 Fe4 C40 C39 41.7(4) . . . . ? C35 Fe4 C40 C39 118.33(19) . . . . ? C37 Fe4 C40 C39 -81.9(2) . . . . ? C32 Fe4 C40 C39 -169.8(3) . . . . ? C31 Fe4 C40 C39 160.00(18) . . . . ? C34 Fe4 C40 C36 -164.56(19) . . . . ? C38 Fe4 C40 C36 82.2(2) . . . . ? C33 Fe4 C40 C36 161.8(3) . . . . ? C39 Fe4 C40 C36 120.2(3) . . . . ? C35 Fe4 C40 C36 -121.51(19) . . . . ? C37 Fe4 C40 C36 38.3(2) . . . . ? C32 Fe4 C40 C36 -49.6(4) . . . . ? C31 Fe4 C40 C36 -79.8(2) . . . . ? O61 Li1 O41 C42 140.7(3) . . . . ? O51 Li1 O41 C42 -101.7(4) . . . . ? O71 Li1 O41 C42 15.9(5) . . . . ? O61 Li1 O41 C45 -34.1(5) . . . . ? O51 Li1 O41 C45 83.5(5) . . . . ? O71 Li1 O41 C45 -158.9(3) . . . . ? C45 O41 C42 C43 23.8(4) . . . . ? Li1 O41 C42 C43 -152.0(3) . . . . ? O41 C42 C43 C44 -33.7(4) . . . . ? C42 C43 C44 C45 30.6(4) . . . . ? C42 O41 C45 C44 -3.8(4) . . . . ? Li1 O41 C45 C44 171.6(4) . . . . ? C43 C44 C45 O41 -17.3(4) . . . . ? O61 Li1 O51 C52 -43.8(4) . . . . ? O41 Li1 O51 C52 -165.2(3) . . . . ? O71 Li1 O51 C52 76.5(4) . . . . ? O61 Li1 O51 C55 158.2(3) . . . . ? O41 Li1 O51 C55 36.8(5) . . . . ? O71 Li1 O51 C55 -81.6(4) . . . . ? C55 O51 C52 C53 4.5(5) . . . . ? Li1 O51 C52 C53 -157.7(4) . . . . ? O51 C52 C53 C54 -26.5(5) . . . . ? C52 C53 C54 C55 36.9(5) . . . . ? C52 O51 C55 C54 19.5(4) . . . . ? Li1 O51 C55 C54 178.9(3) . . . . ? C53 C54 C55 O51 -35.0(4) . . . . ? O41 Li1 O61 C65 -134.4(3) . . . . ? O51 Li1 O61 C65 108.4(4) . . . . ? O71 Li1 O61 C65 -10.3(5) . . . . ? O41 Li1 O61 C62 50.6(5) . . . . ? O51 Li1 O61 C62 -66.7(4) . . . . ? O71 Li1 O61 C62 174.7(3) . . . . ? C65 O61 C62 C63 -2.5(4) . . . . ? Li1 O61 C62 C63 173.1(3) . . . . ? O61 C62 C63 C64 -21.7(4) . . . . ? C62 C63 C64 C65 35.7(4) . . . . ? C62 O61 C65 C64 25.3(4) . . . . ? Li1 O61 C65 C64 -150.6(3) . . . . ? C63 C64 C65 O61 -37.9(4) . . . . ? O61 Li1 O71 C72 142.3(3) . . . . ? O41 Li1 O71 C72 -91.8(4) . . . . ? O51 Li1 O71 C72 24.5(5) . . . . ? O61 Li1 O71 C75 -43.6(4) . . . . ? O41 Li1 O71 C75 82.3(4) . . . . ? O51 Li1 O71 C75 -161.4(3) . . . . ? C75 O71 C72 C73 -1.7(4) . . . . ? Li1 O71 C72 C73 173.3(3) . . . . ? O71 C72 C73 C74 -19.0(5) . . . . ? C72 C73 C74 C75 31.3(5) . . . . ? C72 O71 C75 C74 21.3(4) . . . . ? Li1 O71 C75 C74 -153.6(3) . . . . ? C73 C74 C75 O71 -32.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.490 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.071