# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yuliang Li' _publ_contact_author_email ylli@iccas.ac.cn _publ_section_title ; A highly Sensitivity Viscosity Probe Based on Ferrocene-BODIPY Dyads ; loop_ _publ_author_name 'Yuliang Li.' 'Xiaodong Yin.' 'Yongjun Li.' 'Daoben Zhu.' 'Yulan Zhu.' # Attachment '- 772783_cif.cif' data_sa546 _database_code_depnum_ccdc_archive 'CCDC 772783' #TrackingRef '- 772783_cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common FcB _chemical_melting_point ? _chemical_formula_moiety 'C29 H27 B F2 Fe N2' _chemical_formula_sum 'C29 H27 B F2 Fe N2' _chemical_formula_weight 508.19 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/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 13.867(4) _cell_length_b 7.410(2) _cell_length_c 23.969(7) _cell_angle_alpha 90.00 _cell_angle_beta 105.910(4) _cell_angle_gamma 90.00 _cell_volume 2368.6(12) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 935 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.48 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 0.674 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8390 _exptl_absorpt_correction_T_max 0.9419 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15435 _diffrn_reflns_av_R_equivalents 0.0619 _diffrn_reflns_av_sigmaI/netI 0.0562 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4167 _reflns_number_gt 3865 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _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^)+(0.0166P)^2^+3.8881P] 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 4167 _refine_ls_number_parameters 320 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1162 _refine_ls_wR_factor_gt 0.1131 _refine_ls_goodness_of_fit_ref 1.202 _refine_ls_restrained_S_all 1.202 _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 0.17080(4) 0.62401(7) 0.14132(2) 0.02458(16) Uani 1 1 d . . . F1 F 0.8468(2) 1.2981(3) 0.06897(11) 0.0556(7) Uani 1 1 d . . . F2 F 0.91515(16) 1.1392(4) 0.15105(11) 0.0527(7) Uani 1 1 d . . . N1 N 0.7676(2) 1.0208(4) 0.08330(13) 0.0302(7) Uani 1 1 d . . . N2 N 0.7595(2) 1.2915(4) 0.14232(13) 0.0288(7) Uani 1 1 d . . . C1 C 0.2645(3) 0.8313(5) 0.17596(15) 0.0259(8) Uani 1 1 d . . . C2 C 0.2554(3) 0.7083(5) 0.22053(15) 0.0292(9) Uani 1 1 d . . . H2A H 0.3114 0.6395 0.2472 0.035 Uiso 1 1 calc R . . C3 C 0.1525(3) 0.7000(5) 0.21965(16) 0.0302(9) Uani 1 1 d . . . H3A H 0.1237 0.6233 0.2455 0.036 Uiso 1 1 calc R . . C4 C 0.0978(3) 0.8170(5) 0.17620(16) 0.0293(9) Uani 1 1 d . . . H4A H 0.0236 0.8368 0.1657 0.035 Uiso 1 1 calc R . . C5 C 0.1654(3) 0.8978(5) 0.14854(16) 0.0283(8) Uani 1 1 d . . . H5A H 0.1472 0.9854 0.1156 0.034 Uiso 1 1 calc R . . C6 C 0.2386(3) 0.4930(6) 0.08836(18) 0.0397(11) Uani 1 1 d . . . H6A H 0.3050 0.5247 0.0823 0.048 Uiso 1 1 calc R . . C7 C 0.1444(3) 0.5602(6) 0.05581(17) 0.0408(11) Uani 1 1 d . . . H7A H 0.1326 0.6476 0.0228 0.049 Uiso 1 1 calc R . . C8 C 0.0699(3) 0.4804(5) 0.07835(17) 0.0358(10) Uani 1 1 d . . . H8A H -0.0039 0.5030 0.0644 0.043 Uiso 1 1 calc R . . C9 C 0.1184(3) 0.3657(5) 0.12432(17) 0.0354(10) Uani 1 1 d . . . H9A H 0.0849 0.2926 0.1487 0.043 Uiso 1 1 calc R . . C10 C 0.2228(3) 0.3731(5) 0.13039(18) 0.0388(10) Uani 1 1 d . . . H10A H 0.2758 0.3052 0.1595 0.047 Uiso 1 1 calc R . . C11 C 0.3571(3) 0.8830(5) 0.16102(15) 0.0251(8) Uani 1 1 d . . . C12 C 0.3541(3) 0.9764(5) 0.11014(16) 0.0312(9) Uani 1 1 d . . . H12A H 0.2912 1.0016 0.0833 0.037 Uiso 1 1 calc R . . C13 C 0.4413(3) 1.0333(5) 0.09789(16) 0.0328(9) Uani 1 1 d . . . H13A H 0.4375 1.0976 0.0631 0.039 Uiso 1 1 calc R . . C14 C 0.5339(3) 0.9968(5) 0.13623(16) 0.0269(8) Uani 1 1 d . . . C15 C 0.5379(3) 0.9003(5) 0.18613(16) 0.0263(8) Uani 1 1 d . . . H15A H 0.6011 0.8729 0.2123 0.032 Uiso 1 1 calc R . . C16 C 0.4510(3) 0.8428(5) 0.19866(15) 0.0265(8) Uani 1 1 d . . . H16A H 0.4553 0.7757 0.2330 0.032 Uiso 1 1 calc R . . C17 C 0.6289(3) 1.0638(5) 0.12576(15) 0.0272(8) Uani 1 1 d . . . C18 C 0.6769(3) 0.9612(5) 0.09216(16) 0.0285(9) Uani 1 1 d . . . C19 C 0.6508(3) 0.7929(6) 0.06223(17) 0.0354(10) Uani 1 1 d . . . C20 C 0.7261(3) 0.7590(6) 0.03606(17) 0.0387(10) Uani 1 1 d . . . H20A H 0.7295 0.6566 0.0128 0.046 Uiso 1 1 calc R . . C22 C 0.5612(3) 0.6760(6) 0.05799(19) 0.0463(11) Uani 1 1 d . . . H22A H 0.5711 0.5590 0.0413 0.069 Uiso 1 1 calc R . . H22B H 0.5014 0.7346 0.0331 0.069 Uiso 1 1 calc R . . H22C H 0.5523 0.6579 0.0968 0.069 Uiso 1 1 calc R . . C21 C 0.7964(3) 0.8985(6) 0.04901(16) 0.0343(10) Uani 1 1 d . . . C23 C 0.8906(3) 0.9154(6) 0.03052(18) 0.0462(12) Uani 1 1 d . . . H23A H 0.8944 1.0366 0.0149 0.069 Uiso 1 1 calc R . . H23B H 0.8904 0.8254 0.0005 0.069 Uiso 1 1 calc R . . H23C H 0.9487 0.8953 0.0640 0.069 Uiso 1 1 calc R . . C24 C 0.6683(3) 1.2283(5) 0.15003(16) 0.0274(8) Uani 1 1 d . . . C25 C 0.6333(3) 1.3588(5) 0.18391(16) 0.0308(9) Uani 1 1 d . . . C26 C 0.7050(3) 1.4931(5) 0.19624(17) 0.0348(9) Uani 1 1 d . . . H26A H 0.7035 1.5970 0.2192 0.042 Uiso 1 1 calc R . . C27 C 0.7803(3) 1.4523(5) 0.16961(17) 0.0338(9) Uani 1 1 d . . . C28 C 0.5366(3) 1.3634(6) 0.20048(18) 0.0395(10) Uani 1 1 d . . . H28A H 0.5420 1.4506 0.2319 0.059 Uiso 1 1 calc R . . H28B H 0.5226 1.2433 0.2135 0.059 Uiso 1 1 calc R . . H28C H 0.4820 1.3993 0.1668 0.059 Uiso 1 1 calc R . . C29 C 0.8701(3) 1.5626(6) 0.16874(18) 0.0403(11) Uani 1 1 d . . . H29A H 0.8704 1.5844 0.1285 0.060 Uiso 1 1 calc R . . H29B H 0.9311 1.4975 0.1891 0.060 Uiso 1 1 calc R . . H29C H 0.8675 1.6783 0.1881 0.060 Uiso 1 1 calc R . . B1 B 0.8263(3) 1.1897(7) 0.1112(2) 0.0348(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0271(3) 0.0237(3) 0.0238(3) -0.0016(2) 0.0084(2) -0.0025(2) F1 0.0744(19) 0.0514(16) 0.0574(17) -0.0011(14) 0.0457(15) -0.0167(14) F2 0.0244(13) 0.0636(18) 0.0646(17) -0.0118(14) 0.0029(12) 0.0056(12) N1 0.0285(18) 0.0365(19) 0.0285(17) 0.0022(15) 0.0126(14) 0.0007(15) N2 0.0241(17) 0.0318(18) 0.0316(18) 0.0016(15) 0.0091(14) -0.0043(14) C1 0.029(2) 0.026(2) 0.0242(19) -0.0041(16) 0.0106(16) -0.0060(16) C2 0.030(2) 0.034(2) 0.025(2) -0.0026(17) 0.0105(16) -0.0054(18) C3 0.032(2) 0.033(2) 0.029(2) -0.0030(18) 0.0151(17) -0.0062(18) C4 0.026(2) 0.027(2) 0.037(2) -0.0045(17) 0.0131(17) -0.0020(16) C5 0.030(2) 0.026(2) 0.030(2) -0.0002(17) 0.0105(17) -0.0018(17) C6 0.043(3) 0.041(3) 0.041(2) -0.016(2) 0.020(2) -0.010(2) C7 0.062(3) 0.036(2) 0.025(2) -0.0066(18) 0.011(2) -0.010(2) C8 0.035(2) 0.033(2) 0.035(2) -0.0113(19) 0.0025(18) -0.0047(18) C9 0.047(3) 0.026(2) 0.036(2) -0.0051(18) 0.0144(19) -0.0053(19) C10 0.044(3) 0.028(2) 0.043(2) -0.010(2) 0.010(2) 0.002(2) C11 0.027(2) 0.0238(19) 0.0251(19) -0.0004(16) 0.0086(16) -0.0024(16) C12 0.024(2) 0.038(2) 0.029(2) 0.0042(18) 0.0032(16) -0.0005(17) C13 0.030(2) 0.041(2) 0.027(2) 0.0093(18) 0.0083(17) -0.0023(18) C14 0.028(2) 0.026(2) 0.028(2) -0.0012(17) 0.0099(16) -0.0038(16) C15 0.0201(19) 0.029(2) 0.028(2) -0.0009(17) 0.0041(15) -0.0022(16) C16 0.031(2) 0.0234(19) 0.0252(19) 0.0006(16) 0.0081(16) -0.0016(16) C17 0.025(2) 0.032(2) 0.024(2) 0.0040(16) 0.0075(16) -0.0002(16) C18 0.025(2) 0.033(2) 0.028(2) 0.0022(17) 0.0082(16) -0.0015(17) C19 0.039(2) 0.037(2) 0.028(2) 0.0013(18) 0.0049(18) -0.0010(19) C20 0.048(3) 0.038(2) 0.028(2) -0.0049(19) 0.0082(19) 0.006(2) C22 0.054(3) 0.037(3) 0.047(3) -0.010(2) 0.011(2) -0.013(2) C21 0.039(2) 0.041(2) 0.025(2) 0.0047(18) 0.0117(18) 0.012(2) C23 0.048(3) 0.056(3) 0.040(3) 0.003(2) 0.022(2) 0.013(2) C24 0.026(2) 0.027(2) 0.029(2) 0.0005(17) 0.0083(16) -0.0004(17) C25 0.032(2) 0.032(2) 0.030(2) 0.0033(18) 0.0092(17) 0.0018(18) C26 0.041(2) 0.025(2) 0.037(2) -0.0060(18) 0.0086(19) -0.0005(18) C27 0.033(2) 0.032(2) 0.034(2) 0.0015(18) 0.0050(18) -0.0047(18) C28 0.041(2) 0.035(2) 0.049(3) 0.001(2) 0.024(2) 0.003(2) C29 0.036(2) 0.038(2) 0.042(2) 0.001(2) 0.004(2) -0.013(2) B1 0.033(3) 0.038(3) 0.039(3) 0.001(2) 0.018(2) -0.003(2) _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 C6 2.022(4) . ? Fe1 C1 2.036(4) . ? Fe1 C7 2.036(4) . ? Fe1 C10 2.037(4) . ? Fe1 C2 2.037(4) . ? Fe1 C5 2.039(4) . ? Fe1 C3 2.042(4) . ? Fe1 C9 2.048(4) . ? Fe1 C8 2.052(4) . ? Fe1 C4 2.058(4) . ? F1 B1 1.381(5) . ? F2 B1 1.388(5) . ? N1 C21 1.355(5) . ? N1 C18 1.403(4) . ? N1 B1 1.542(6) . ? N2 C27 1.352(5) . ? N2 C24 1.409(4) . ? N2 B1 1.537(5) . ? C1 C2 1.436(5) . ? C1 C5 1.437(5) . ? C1 C11 1.476(5) . ? C2 C3 1.423(5) . ? C2 H2A 1.0000 . ? C3 C4 1.407(5) . ? C3 H3A 1.0000 . ? C4 C5 1.421(5) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C10 1.405(6) . ? C6 C7 1.415(6) . ? C6 H6A 1.0000 . ? C7 C8 1.420(6) . ? C7 H7A 1.0000 . ? C8 C9 1.408(6) . ? C8 H8A 1.0000 . ? C9 C10 1.416(6) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 C12 1.393(5) . ? C11 C16 1.398(5) . ? C12 C13 1.385(5) . ? C12 H12A 0.9500 . ? C13 C14 1.386(5) . ? C13 H13A 0.9500 . ? C14 C15 1.382(5) . ? C14 C17 1.492(5) . ? C15 C16 1.386(5) . ? C15 H15A 0.9500 . ? C16 H16A 0.9500 . ? C17 C24 1.396(5) . ? C17 C18 1.401(5) . ? C18 C19 1.435(5) . ? C19 C20 1.380(6) . ? C19 C22 1.495(6) . ? C20 C21 1.397(6) . ? C20 H20A 0.9500 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C21 C23 1.495(5) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.431(5) . ? C25 C26 1.381(5) . ? C25 C28 1.499(5) . ? C26 C27 1.397(5) . ? C26 H26A 0.9500 . ? C27 C29 1.494(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? 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 C6 Fe1 C1 105.30(16) . . ? C6 Fe1 C7 40.80(17) . . ? C1 Fe1 C7 120.27(16) . . ? C6 Fe1 C10 40.50(16) . . ? C1 Fe1 C10 122.18(16) . . ? C7 Fe1 C10 68.34(17) . . ? C6 Fe1 C2 118.97(16) . . ? C1 Fe1 C2 41.29(14) . . ? C7 Fe1 C2 155.21(16) . . ? C10 Fe1 C2 105.43(16) . . ? C6 Fe1 C5 124.39(16) . . ? C1 Fe1 C5 41.31(14) . . ? C7 Fe1 C5 108.40(16) . . ? C10 Fe1 C5 160.32(16) . . ? C2 Fe1 C5 68.97(15) . . ? C6 Fe1 C3 154.96(17) . . ? C1 Fe1 C3 69.09(14) . . ? C7 Fe1 C3 163.00(17) . . ? C10 Fe1 C3 120.51(17) . . ? C2 Fe1 C3 40.83(14) . . ? C5 Fe1 C3 68.33(15) . . ? C6 Fe1 C9 68.12(16) . . ? C1 Fe1 C9 159.74(16) . . ? C7 Fe1 C9 68.10(16) . . ? C10 Fe1 C9 40.55(16) . . ? C2 Fe1 C9 123.64(16) . . ? C5 Fe1 C9 158.01(16) . . ? C3 Fe1 C9 108.29(16) . . ? C6 Fe1 C8 68.29(17) . . ? C1 Fe1 C8 157.14(16) . . ? C7 Fe1 C8 40.65(16) . . ? C10 Fe1 C8 68.04(16) . . ? C2 Fe1 C8 161.23(16) . . ? C5 Fe1 C8 123.01(16) . . ? C3 Fe1 C8 125.99(16) . . ? C9 Fe1 C8 40.17(15) . . ? C6 Fe1 C4 162.48(17) . . ? C1 Fe1 C4 68.89(15) . . ? C7 Fe1 C4 126.70(17) . . ? C10 Fe1 C4 156.59(16) . . ? C2 Fe1 C4 68.29(15) . . ? C5 Fe1 C4 40.57(14) . . ? C3 Fe1 C4 40.13(15) . . ? C9 Fe1 C4 122.89(15) . . ? C8 Fe1 C4 110.29(16) . . ? C21 N1 C18 107.9(3) . . ? C21 N1 B1 126.7(3) . . ? C18 N1 B1 125.3(3) . . ? C27 N2 C24 108.0(3) . . ? C27 N2 B1 126.3(3) . . ? C24 N2 B1 125.6(3) . . ? C2 C1 C5 106.9(3) . . ? C2 C1 C11 127.2(3) . . ? C5 C1 C11 125.9(3) . . ? C2 C1 Fe1 69.4(2) . . ? C5 C1 Fe1 69.5(2) . . ? C11 C1 Fe1 126.7(3) . . ? C3 C2 C1 108.0(3) . . ? C3 C2 Fe1 69.8(2) . . ? C1 C2 Fe1 69.3(2) . . ? C3 C2 H2A 126.0 . . ? C1 C2 H2A 126.0 . . ? Fe1 C2 H2A 126.0 . . ? C4 C3 C2 108.6(3) . . ? C4 C3 Fe1 70.5(2) . . ? C2 C3 Fe1 69.4(2) . . ? C4 C3 H3A 125.7 . . ? C2 C3 H3A 125.7 . . ? Fe1 C3 H3A 125.7 . . ? C3 C4 C5 108.3(3) . . ? C3 C4 Fe1 69.3(2) . . ? C5 C4 Fe1 69.0(2) . . ? C3 C4 H4A 125.8 . . ? C5 C4 H4A 125.8 . . ? Fe1 C4 H4A 125.8 . . ? C4 C5 C1 108.2(3) . . ? C4 C5 Fe1 70.4(2) . . ? C1 C5 Fe1 69.2(2) . . ? C4 C5 H5A 125.9 . . ? C1 C5 H5A 125.9 . . ? Fe1 C5 H5A 125.9 . . ? C10 C6 C7 108.4(4) . . ? C10 C6 Fe1 70.3(2) . . ? C7 C6 Fe1 70.1(2) . . ? C10 C6 H6A 125.8 . . ? C7 C6 H6A 125.8 . . ? Fe1 C6 H6A 125.8 . . ? C6 C7 C8 107.6(4) . . ? C6 C7 Fe1 69.1(2) . . ? C8 C7 Fe1 70.3(2) . . ? C6 C7 H7A 126.2 . . ? C8 C7 H7A 126.2 . . ? Fe1 C7 H7A 126.2 . . ? C9 C8 C7 107.9(4) . . ? C9 C8 Fe1 69.8(2) . . ? C7 C8 Fe1 69.1(2) . . ? C9 C8 H8A 126.0 . . ? C7 C8 H8A 126.0 . . ? Fe1 C8 H8A 126.0 . . ? C8 C9 C10 108.2(4) . . ? C8 C9 Fe1 70.1(2) . . ? C10 C9 Fe1 69.3(2) . . ? C8 C9 H9A 125.9 . . ? C10 C9 H9A 125.9 . . ? Fe1 C9 H9A 125.9 . . ? C6 C10 C9 107.9(4) . . ? C6 C10 Fe1 69.2(2) . . ? C9 C10 Fe1 70.2(2) . . ? C6 C10 H10A 126.1 . . ? C9 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? C12 C11 C16 118.0(3) . . ? C12 C11 C1 121.5(3) . . ? C16 C11 C1 120.4(3) . . ? C13 C12 C11 121.2(3) . . ? C13 C12 H12A 119.4 . . ? C11 C12 H12A 119.4 . . ? C12 C13 C14 120.3(3) . . ? C12 C13 H13A 119.9 . . ? C14 C13 H13A 119.9 . . ? C15 C14 C13 119.0(3) . . ? C15 C14 C17 119.4(3) . . ? C13 C14 C17 121.6(3) . . ? C14 C15 C16 121.1(3) . . ? C14 C15 H15A 119.5 . . ? C16 C15 H15A 119.5 . . ? C15 C16 C11 120.4(3) . . ? C15 C16 H16A 119.8 . . ? C11 C16 H16A 119.8 . . ? C24 C17 C18 121.3(3) . . ? C24 C17 C14 118.9(3) . . ? C18 C17 C14 119.8(3) . . ? C17 C18 N1 120.2(3) . . ? C17 C18 C19 131.6(4) . . ? N1 C18 C19 108.1(3) . . ? C20 C19 C18 105.5(4) . . ? C20 C19 C22 125.6(4) . . ? C18 C19 C22 128.9(4) . . ? C19 C20 C21 109.5(4) . . ? C19 C20 H20A 125.3 . . ? C21 C20 H20A 125.3 . . ? C19 C22 H22A 109.5 . . ? C19 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C19 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N1 C21 C20 109.0(3) . . ? N1 C21 C23 123.4(4) . . ? C20 C21 C23 127.6(4) . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C17 C24 N2 119.9(3) . . ? C17 C24 C25 132.2(3) . . ? N2 C24 C25 107.8(3) . . ? C26 C25 C24 105.8(3) . . ? C26 C25 C28 124.8(4) . . ? C24 C25 C28 129.3(4) . . ? C25 C26 C27 109.3(4) . . ? C25 C26 H26A 125.3 . . ? C27 C26 H26A 125.3 . . ? N2 C27 C26 109.0(3) . . ? N2 C27 C29 122.9(4) . . ? C26 C27 C29 128.1(4) . . ? C25 C28 H28A 109.5 . . ? C25 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C25 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? F1 B1 F2 109.8(3) . . ? F1 B1 N2 110.0(4) . . ? F2 B1 N2 109.7(3) . . ? F1 B1 N1 110.2(4) . . ? F2 B1 N1 110.1(4) . . ? N2 B1 N1 107.0(3) . . ? 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 C6 Fe1 C1 C2 -116.7(2) . . . . ? C7 Fe1 C1 C2 -158.2(2) . . . . ? C10 Fe1 C1 C2 -76.1(3) . . . . ? C5 Fe1 C1 C2 118.1(3) . . . . ? C3 Fe1 C1 C2 37.6(2) . . . . ? C9 Fe1 C1 C2 -48.7(5) . . . . ? C8 Fe1 C1 C2 173.1(4) . . . . ? C4 Fe1 C1 C2 80.7(2) . . . . ? C6 Fe1 C1 C5 125.2(2) . . . . ? C7 Fe1 C1 C5 83.7(3) . . . . ? C10 Fe1 C1 C5 165.7(2) . . . . ? C2 Fe1 C1 C5 -118.1(3) . . . . ? C3 Fe1 C1 C5 -80.6(2) . . . . ? C9 Fe1 C1 C5 -166.8(4) . . . . ? C8 Fe1 C1 C5 54.9(5) . . . . ? C4 Fe1 C1 C5 -37.4(2) . . . . ? C6 Fe1 C1 C11 5.1(4) . . . . ? C7 Fe1 C1 C11 -36.4(4) . . . . ? C10 Fe1 C1 C11 45.7(4) . . . . ? C2 Fe1 C1 C11 121.8(4) . . . . ? C5 Fe1 C1 C11 -120.1(4) . . . . ? C3 Fe1 C1 C11 159.3(4) . . . . ? C9 Fe1 C1 C11 73.1(6) . . . . ? C8 Fe1 C1 C11 -65.2(6) . . . . ? C4 Fe1 C1 C11 -157.5(4) . . . . ? C5 C1 C2 C3 0.4(4) . . . . ? C11 C1 C2 C3 179.7(3) . . . . ? Fe1 C1 C2 C3 -59.3(3) . . . . ? C5 C1 C2 Fe1 59.6(2) . . . . ? C11 C1 C2 Fe1 -121.1(4) . . . . ? C6 Fe1 C2 C3 -160.6(2) . . . . ? C1 Fe1 C2 C3 119.4(3) . . . . ? C7 Fe1 C2 C3 169.3(4) . . . . ? C10 Fe1 C2 C3 -119.1(2) . . . . ? C5 Fe1 C2 C3 80.8(2) . . . . ? C9 Fe1 C2 C3 -78.8(3) . . . . ? C8 Fe1 C2 C3 -52.2(6) . . . . ? C4 Fe1 C2 C3 37.1(2) . . . . ? C6 Fe1 C2 C1 80.0(3) . . . . ? C7 Fe1 C2 C1 49.9(5) . . . . ? C10 Fe1 C2 C1 121.5(2) . . . . ? C5 Fe1 C2 C1 -38.6(2) . . . . ? C3 Fe1 C2 C1 -119.4(3) . . . . ? C9 Fe1 C2 C1 161.8(2) . . . . ? C8 Fe1 C2 C1 -171.6(4) . . . . ? C4 Fe1 C2 C1 -82.3(2) . . . . ? C1 C2 C3 C4 -0.9(4) . . . . ? Fe1 C2 C3 C4 -59.9(3) . . . . ? C1 C2 C3 Fe1 59.0(2) . . . . ? C6 Fe1 C3 C4 163.0(3) . . . . ? C1 Fe1 C3 C4 81.7(2) . . . . ? C7 Fe1 C3 C4 -44.9(6) . . . . ? C10 Fe1 C3 C4 -162.5(2) . . . . ? C2 Fe1 C3 C4 119.7(3) . . . . ? C5 Fe1 C3 C4 37.2(2) . . . . ? C9 Fe1 C3 C4 -119.7(2) . . . . ? C8 Fe1 C3 C4 -78.7(3) . . . . ? C6 Fe1 C3 C2 43.4(5) . . . . ? C1 Fe1 C3 C2 -38.0(2) . . . . ? C7 Fe1 C3 C2 -164.6(5) . . . . ? C10 Fe1 C3 C2 77.9(3) . . . . ? C5 Fe1 C3 C2 -82.5(2) . . . . ? C9 Fe1 C3 C2 120.7(2) . . . . ? C8 Fe1 C3 C2 161.7(2) . . . . ? C4 Fe1 C3 C2 -119.7(3) . . . . ? C2 C3 C4 C5 1.0(4) . . . . ? Fe1 C3 C4 C5 -58.1(3) . . . . ? C2 C3 C4 Fe1 59.1(3) . . . . ? C6 Fe1 C4 C3 -155.7(5) . . . . ? C1 Fe1 C4 C3 -82.2(2) . . . . ? C7 Fe1 C4 C3 165.1(2) . . . . ? C10 Fe1 C4 C3 40.8(5) . . . . ? C2 Fe1 C4 C3 -37.7(2) . . . . ? C5 Fe1 C4 C3 -120.3(3) . . . . ? C9 Fe1 C4 C3 79.2(3) . . . . ? C8 Fe1 C4 C3 122.2(2) . . . . ? C6 Fe1 C4 C5 -35.4(6) . . . . ? C1 Fe1 C4 C5 38.1(2) . . . . ? C7 Fe1 C4 C5 -74.6(3) . . . . ? C10 Fe1 C4 C5 161.1(4) . . . . ? C2 Fe1 C4 C5 82.6(2) . . . . ? C3 Fe1 C4 C5 120.3(3) . . . . ? C9 Fe1 C4 C5 -160.5(2) . . . . ? C8 Fe1 C4 C5 -117.5(2) . . . . ? C3 C4 C5 C1 -0.8(4) . . . . ? Fe1 C4 C5 C1 -59.1(2) . . . . ? C3 C4 C5 Fe1 58.3(3) . . . . ? C2 C1 C5 C4 0.2(4) . . . . ? C11 C1 C5 C4 -179.0(3) . . . . ? Fe1 C1 C5 C4 59.9(3) . . . . ? C2 C1 C5 Fe1 -59.6(2) . . . . ? C11 C1 C5 Fe1 121.1(4) . . . . ? C6 Fe1 C5 C4 167.8(2) . . . . ? C1 Fe1 C5 C4 -119.3(3) . . . . ? C7 Fe1 C5 C4 125.4(2) . . . . ? C10 Fe1 C5 C4 -157.6(4) . . . . ? C2 Fe1 C5 C4 -80.8(2) . . . . ? C3 Fe1 C5 C4 -36.8(2) . . . . ? C9 Fe1 C5 C4 48.5(5) . . . . ? C8 Fe1 C5 C4 82.9(3) . . . . ? C6 Fe1 C5 C1 -72.9(3) . . . . ? C7 Fe1 C5 C1 -115.2(2) . . . . ? C10 Fe1 C5 C1 -38.2(6) . . . . ? C2 Fe1 C5 C1 38.6(2) . . . . ? C3 Fe1 C5 C1 82.5(2) . . . . ? C9 Fe1 C5 C1 167.8(4) . . . . ? C8 Fe1 C5 C1 -157.7(2) . . . . ? C4 Fe1 C5 C1 119.3(3) . . . . ? C1 Fe1 C6 C10 122.0(2) . . . . ? C7 Fe1 C6 C10 -119.1(4) . . . . ? C2 Fe1 C6 C10 79.6(3) . . . . ? C5 Fe1 C6 C10 162.8(2) . . . . ? C3 Fe1 C6 C10 48.8(5) . . . . ? C9 Fe1 C6 C10 -37.8(2) . . . . ? C8 Fe1 C6 C10 -81.2(3) . . . . ? C4 Fe1 C6 C10 -170.0(5) . . . . ? C1 Fe1 C6 C7 -118.9(2) . . . . ? C10 Fe1 C6 C7 119.1(4) . . . . ? C2 Fe1 C6 C7 -161.2(2) . . . . ? C5 Fe1 C6 C7 -78.0(3) . . . . ? C3 Fe1 C6 C7 167.9(3) . . . . ? C9 Fe1 C6 C7 81.4(3) . . . . ? C8 Fe1 C6 C7 38.0(2) . . . . ? C4 Fe1 C6 C7 -50.8(6) . . . . ? C10 C6 C7 C8 0.1(5) . . . . ? Fe1 C6 C7 C8 -60.0(3) . . . . ? C10 C6 C7 Fe1 60.1(3) . . . . ? C1 Fe1 C7 C6 78.0(3) . . . . ? C10 Fe1 C7 C6 -37.6(2) . . . . ? C2 Fe1 C7 C6 42.2(5) . . . . ? C5 Fe1 C7 C6 121.7(2) . . . . ? C3 Fe1 C7 C6 -162.3(5) . . . . ? C9 Fe1 C7 C6 -81.4(3) . . . . ? C8 Fe1 C7 C6 -118.7(4) . . . . ? C4 Fe1 C7 C6 163.1(2) . . . . ? C6 Fe1 C7 C8 118.7(4) . . . . ? C1 Fe1 C7 C8 -163.3(2) . . . . ? C10 Fe1 C7 C8 81.1(3) . . . . ? C2 Fe1 C7 C8 160.9(4) . . . . ? C5 Fe1 C7 C8 -119.6(2) . . . . ? C3 Fe1 C7 C8 -43.6(7) . . . . ? C9 Fe1 C7 C8 37.3(2) . . . . ? C4 Fe1 C7 C8 -78.2(3) . . . . ? C6 C7 C8 C9 0.1(4) . . . . ? Fe1 C7 C8 C9 -59.2(3) . . . . ? C6 C7 C8 Fe1 59.2(3) . . . . ? C6 Fe1 C8 C9 81.4(3) . . . . ? C1 Fe1 C8 C9 159.0(4) . . . . ? C7 Fe1 C8 C9 119.5(4) . . . . ? C10 Fe1 C8 C9 37.6(2) . . . . ? C2 Fe1 C8 C9 -35.3(6) . . . . ? C5 Fe1 C8 C9 -160.8(2) . . . . ? C3 Fe1 C8 C9 -75.0(3) . . . . ? C4 Fe1 C8 C9 -117.3(2) . . . . ? C6 Fe1 C8 C7 -38.1(3) . . . . ? C1 Fe1 C8 C7 39.6(5) . . . . ? C10 Fe1 C8 C7 -81.9(3) . . . . ? C2 Fe1 C8 C7 -154.7(5) . . . . ? C5 Fe1 C8 C7 79.7(3) . . . . ? C3 Fe1 C8 C7 165.6(2) . . . . ? C9 Fe1 C8 C7 -119.5(4) . . . . ? C4 Fe1 C8 C7 123.2(3) . . . . ? C7 C8 C9 C10 -0.2(4) . . . . ? Fe1 C8 C9 C10 -59.0(3) . . . . ? C7 C8 C9 Fe1 58.7(3) . . . . ? C6 Fe1 C9 C8 -81.8(3) . . . . ? C1 Fe1 C9 C8 -156.4(4) . . . . ? C7 Fe1 C9 C8 -37.7(2) . . . . ? C10 Fe1 C9 C8 -119.5(3) . . . . ? C2 Fe1 C9 C8 167.1(2) . . . . ? C5 Fe1 C9 C8 47.3(5) . . . . ? C3 Fe1 C9 C8 124.6(2) . . . . ? C4 Fe1 C9 C8 82.8(3) . . . . ? C6 Fe1 C9 C10 37.7(2) . . . . ? C1 Fe1 C9 C10 -36.8(5) . . . . ? C7 Fe1 C9 C10 81.8(3) . . . . ? C2 Fe1 C9 C10 -73.4(3) . . . . ? C5 Fe1 C9 C10 166.8(4) . . . . ? C3 Fe1 C9 C10 -115.9(3) . . . . ? C8 Fe1 C9 C10 119.5(3) . . . . ? C4 Fe1 C9 C10 -157.7(2) . . . . ? C7 C6 C10 C9 -0.3(5) . . . . ? Fe1 C6 C10 C9 59.7(3) . . . . ? C7 C6 C10 Fe1 -60.0(3) . . . . ? C8 C9 C10 C6 0.3(4) . . . . ? Fe1 C9 C10 C6 -59.1(3) . . . . ? C8 C9 C10 Fe1 59.4(3) . . . . ? C1 Fe1 C10 C6 -75.1(3) . . . . ? C7 Fe1 C10 C6 37.9(2) . . . . ? C2 Fe1 C10 C6 -116.8(2) . . . . ? C5 Fe1 C10 C6 -46.3(6) . . . . ? C3 Fe1 C10 C6 -158.3(2) . . . . ? C9 Fe1 C10 C6 119.1(4) . . . . ? C8 Fe1 C10 C6 81.8(3) . . . . ? C4 Fe1 C10 C6 172.4(4) . . . . ? C6 Fe1 C10 C9 -119.1(4) . . . . ? C1 Fe1 C10 C9 165.8(2) . . . . ? C7 Fe1 C10 C9 -81.2(3) . . . . ? C2 Fe1 C10 C9 124.2(2) . . . . ? C5 Fe1 C10 C9 -165.3(4) . . . . ? C3 Fe1 C10 C9 82.6(3) . . . . ? C8 Fe1 C10 C9 -37.2(2) . . . . ? C4 Fe1 C10 C9 53.3(5) . . . . ? C2 C1 C11 C12 167.6(4) . . . . ? C5 C1 C11 C12 -13.3(6) . . . . ? Fe1 C1 C11 C12 76.7(5) . . . . ? C2 C1 C11 C16 -13.9(6) . . . . ? C5 C1 C11 C16 165.2(4) . . . . ? Fe1 C1 C11 C16 -104.8(4) . . . . ? C16 C11 C12 C13 -2.1(6) . . . . ? C1 C11 C12 C13 176.4(4) . . . . ? C11 C12 C13 C14 0.5(6) . . . . ? C12 C13 C14 C15 1.1(6) . . . . ? C12 C13 C14 C17 -177.0(4) . . . . ? C13 C14 C15 C16 -1.1(6) . . . . ? C17 C14 C15 C16 177.1(3) . . . . ? C14 C15 C16 C11 -0.5(6) . . . . ? C12 C11 C16 C15 2.1(5) . . . . ? C1 C11 C16 C15 -176.4(3) . . . . ? C15 C14 C17 C24 -85.2(5) . . . . ? C13 C14 C17 C24 92.9(5) . . . . ? C15 C14 C17 C18 94.6(4) . . . . ? C13 C14 C17 C18 -87.3(5) . . . . ? C24 C17 C18 N1 1.5(5) . . . . ? C14 C17 C18 N1 -178.4(3) . . . . ? C24 C17 C18 C19 -178.7(4) . . . . ? C14 C17 C18 C19 1.5(6) . . . . ? C21 N1 C18 C17 -179.2(3) . . . . ? B1 N1 C18 C17 4.2(6) . . . . ? C21 N1 C18 C19 0.9(4) . . . . ? B1 N1 C18 C19 -175.7(3) . . . . ? C17 C18 C19 C20 179.4(4) . . . . ? N1 C18 C19 C20 -0.7(4) . . . . ? C17 C18 C19 C22 0.6(7) . . . . ? N1 C18 C19 C22 -179.5(4) . . . . ? C18 C19 C20 C21 0.3(4) . . . . ? C22 C19 C20 C21 179.2(4) . . . . ? C18 N1 C21 C20 -0.7(4) . . . . ? B1 N1 C21 C20 175.7(4) . . . . ? C18 N1 C21 C23 -179.4(4) . . . . ? B1 N1 C21 C23 -3.0(6) . . . . ? C19 C20 C21 N1 0.3(5) . . . . ? C19 C20 C21 C23 178.9(4) . . . . ? C18 C17 C24 N2 -1.9(5) . . . . ? C14 C17 C24 N2 178.0(3) . . . . ? C18 C17 C24 C25 177.9(4) . . . . ? C14 C17 C24 C25 -2.2(6) . . . . ? C27 N2 C24 C17 179.7(3) . . . . ? B1 N2 C24 C17 -3.4(5) . . . . ? C27 N2 C24 C25 -0.2(4) . . . . ? B1 N2 C24 C25 176.7(3) . . . . ? C17 C24 C25 C26 179.0(4) . . . . ? N2 C24 C25 C26 -1.1(4) . . . . ? C17 C24 C25 C28 -4.9(7) . . . . ? N2 C24 C25 C28 174.9(4) . . . . ? C24 C25 C26 C27 2.0(4) . . . . ? C28 C25 C26 C27 -174.3(4) . . . . ? C24 N2 C27 C26 1.4(4) . . . . ? B1 N2 C27 C26 -175.5(4) . . . . ? C24 N2 C27 C29 -177.8(4) . . . . ? B1 N2 C27 C29 5.4(6) . . . . ? C25 C26 C27 N2 -2.2(5) . . . . ? C25 C26 C27 C29 176.9(4) . . . . ? C27 N2 B1 F1 -56.3(5) . . . . ? C24 N2 B1 F1 127.4(4) . . . . ? C27 N2 B1 F2 64.6(5) . . . . ? C24 N2 B1 F2 -111.8(4) . . . . ? C27 N2 B1 N1 -176.0(3) . . . . ? C24 N2 B1 N1 7.6(5) . . . . ? C21 N1 B1 F1 56.5(5) . . . . ? C18 N1 B1 F1 -127.6(4) . . . . ? C21 N1 B1 F2 -64.7(5) . . . . ? C18 N1 B1 F2 111.1(4) . . . . ? C21 N1 B1 N2 176.1(3) . . . . ? C18 N1 B1 N2 -8.0(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.269 _refine_diff_density_min -0.346 _refine_diff_density_rms 0.063 data_mx238 _database_code_depnum_ccdc_archive 'CCDC 772784' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common FcEB _chemical_melting_point ? _chemical_formula_moiety 'C31 H27 B F2 Fe N2' _chemical_formula_sum 'C31 H27 B F2 Fe N2' _chemical_formula_weight 532.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.1395(14) _cell_length_b 16.738(3) _cell_length_c 21.221(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.02(3) _cell_angle_gamma 90.00 _cell_volume 2535.5(8) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 568 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.394 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 0.633 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8681 _exptl_absorpt_correction_T_max 0.9690 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007-HF CCD(Saturn 724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20688 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0439 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 27.47 _reflns_number_total 5806 _reflns_number_gt 5271 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _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^)+(0.0420P)^2^+2.5254P] 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 5806 _refine_ls_number_parameters 338 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0634 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1273 _refine_ls_wR_factor_gt 0.1233 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.013 _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 -0.25557(5) -0.35034(2) 0.109099(17) 0.02481(12) Uani 1 1 d . . . F1 F 0.3341(2) 0.42811(9) 0.11626(7) 0.0363(4) Uani 1 1 d . . . F2 F 0.4882(2) 0.38338(10) 0.20381(7) 0.0381(4) Uani 1 1 d . . . N1 N 0.1917(3) 0.32334(12) 0.17631(10) 0.0263(4) Uani 1 1 d . . . N2 N 0.4724(3) 0.29743(12) 0.11238(10) 0.0258(4) Uani 1 1 d . . . C1 C -0.0352(3) -0.28715(15) 0.07584(12) 0.0273(5) Uani 1 1 d . . . C2 C 0.0284(3) -0.35507(15) 0.11135(13) 0.0299(6) Uani 1 1 d . . . H2A H 0.1104 -0.3537 0.1500 0.036 Uiso 1 1 calc R . . C3 C -0.0436(3) -0.42433(16) 0.08149(14) 0.0327(6) Uani 1 1 d . . . H3A H -0.0234 -0.4805 0.0962 0.039 Uiso 1 1 calc R . . C4 C -0.1545(4) -0.40087(16) 0.02854(13) 0.0336(6) Uani 1 1 d . . . H4A H -0.2251 -0.4376 -0.0005 0.040 Uiso 1 1 calc R . . C5 C -0.1506(4) -0.31613(16) 0.02450(12) 0.0317(6) Uani 1 1 d . . . H5A H -0.2164 -0.2827 -0.0081 0.038 Uiso 1 1 calc R . . C6 C -0.3414(4) -0.34875(19) 0.20012(14) 0.0424(7) Uani 1 1 d . . . H6A H -0.2581 -0.3525 0.2384 0.051 Uiso 1 1 calc R . . C7 C -0.4254(4) -0.41359(18) 0.16820(15) 0.0419(7) Uani 1 1 d . . . H7A H -0.4112 -0.4713 0.1796 0.050 Uiso 1 1 calc R . . C8 C -0.5284(4) -0.3834(2) 0.11690(16) 0.0464(8) Uani 1 1 d . . . H8A H -0.6021 -0.4158 0.0855 0.056 Uiso 1 1 calc R . . C9 C -0.5120(4) -0.2986(2) 0.11730(16) 0.0486(8) Uani 1 1 d . . . H9A H -0.5725 -0.2608 0.0866 0.058 Uiso 1 1 calc R . . C10 C -0.3956(4) -0.27767(18) 0.16939(16) 0.0445(8) Uani 1 1 d . . . H10A H -0.3582 -0.2223 0.1820 0.053 Uiso 1 1 calc R . . C11 C 0.0080(4) -0.20536(16) 0.08844(13) 0.0314(6) Uani 1 1 d . . . C12 C 0.0515(4) -0.13716(16) 0.09711(13) 0.0335(6) Uani 1 1 d . . . C13 C 0.0992(4) -0.05448(15) 0.10635(12) 0.0298(5) Uani 1 1 d . . . C14 C -0.0106(4) 0.00506(16) 0.07805(12) 0.0313(6) Uani 1 1 d . . . H14A H -0.1176 -0.0093 0.0533 0.038 Uiso 1 1 calc R . . C15 C 0.0355(4) 0.08517(16) 0.08574(12) 0.0308(6) Uani 1 1 d . . . H15A H -0.0391 0.1251 0.0658 0.037 Uiso 1 1 calc R . . C16 C 0.1903(3) 0.10713(14) 0.12247(11) 0.0251(5) Uani 1 1 d . . . C17 C 0.2988(3) 0.04793(14) 0.15122(12) 0.0271(5) Uani 1 1 d . . . H17A H 0.4043 0.0626 0.1765 0.033 Uiso 1 1 calc R . . C18 C 0.2545(4) -0.03221(15) 0.14334(13) 0.0308(6) Uani 1 1 d . . . H18A H 0.3300 -0.0720 0.1631 0.037 Uiso 1 1 calc R . . C19 C 0.2435(3) 0.19280(14) 0.13033(11) 0.0225(5) Uani 1 1 d . . . C20 C 0.1334(3) 0.24378(14) 0.16633(11) 0.0246(5) Uani 1 1 d . . . C21 C -0.0377(3) 0.23267(16) 0.19992(12) 0.0286(5) Uani 1 1 d . . . C22 C -0.0758(4) 0.30511(16) 0.22807(13) 0.0340(6) Uani 1 1 d . . . H22A H -0.1811 0.3163 0.2534 0.041 Uiso 1 1 calc R . . C23 C 0.0666(4) 0.35953(16) 0.21317(13) 0.0321(6) Uani 1 1 d . . . C24 C -0.1581(4) 0.15975(17) 0.20593(13) 0.0346(6) Uani 1 1 d . . . H24A H -0.2493 0.1682 0.2393 0.052 Uiso 1 1 calc R . . H24B H -0.0792 0.1136 0.2166 0.052 Uiso 1 1 calc R . . H24C H -0.2245 0.1498 0.1659 0.052 Uiso 1 1 calc R . . C25 C 0.0867(5) 0.44436(17) 0.23404(15) 0.0455(8) Uani 1 1 d . . . H25A H 0.1658 0.4733 0.2044 0.068 Uiso 1 1 calc R . . H25B H 0.1448 0.4459 0.2762 0.068 Uiso 1 1 calc R . . H25C H -0.0371 0.4695 0.2352 0.068 Uiso 1 1 calc R . . C26 C 0.4077(3) 0.21941(14) 0.10178(11) 0.0243(5) Uani 1 1 d . . . C27 C 0.6257(3) 0.30892(15) 0.07730(12) 0.0285(5) Uani 1 1 d . . . C28 C 0.6625(4) 0.23920(15) 0.04325(12) 0.0306(6) Uani 1 1 d . . . H28A H 0.7633 0.2318 0.0152 0.037 Uiso 1 1 calc R . . C29 C 0.5283(3) 0.18307(15) 0.05716(12) 0.0272(5) Uani 1 1 d . . . C30 C 0.5132(4) 0.10237(17) 0.02621(14) 0.0399(7) Uani 1 1 d . . . H30A H 0.6003 0.0996 -0.0089 0.060 Uiso 1 1 calc R . . H30B H 0.3849 0.0943 0.0103 0.060 Uiso 1 1 calc R . . H30C H 0.5446 0.0607 0.0571 0.060 Uiso 1 1 calc R . . C31 C 0.7320(4) 0.38527(17) 0.07641(15) 0.0406(7) Uani 1 1 d . . . H31A H 0.7681 0.4002 0.1196 0.061 Uiso 1 1 calc R . . H31B H 0.6532 0.4273 0.0578 0.061 Uiso 1 1 calc R . . H31C H 0.8447 0.3786 0.0513 0.061 Uiso 1 1 calc R . . B1 B 0.3746(4) 0.36096(17) 0.15287(14) 0.0277(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02051(18) 0.0264(2) 0.0275(2) -0.00208(14) 0.00071(14) -0.00366(13) F1 0.0484(10) 0.0235(8) 0.0373(9) 0.0038(6) 0.0081(7) 0.0016(7) F2 0.0391(9) 0.0384(9) 0.0365(9) -0.0120(7) -0.0024(7) -0.0055(7) N1 0.0297(11) 0.0229(10) 0.0264(11) -0.0023(8) 0.0044(8) -0.0004(8) N2 0.0266(10) 0.0226(10) 0.0284(11) -0.0003(8) 0.0038(8) -0.0038(8) C1 0.0260(12) 0.0246(12) 0.0315(13) -0.0030(10) 0.0060(10) -0.0061(9) C2 0.0201(11) 0.0329(14) 0.0368(15) 0.0014(11) 0.0005(10) -0.0010(10) C3 0.0247(12) 0.0243(13) 0.0494(17) -0.0007(11) 0.0079(11) -0.0007(10) C4 0.0361(14) 0.0323(14) 0.0326(14) -0.0091(11) 0.0073(11) -0.0094(11) C5 0.0370(14) 0.0326(14) 0.0256(13) 0.0015(10) 0.0031(11) -0.0020(11) C6 0.0395(16) 0.057(2) 0.0307(15) -0.0038(13) 0.0094(12) -0.0130(14) C7 0.0386(16) 0.0388(16) 0.0490(18) -0.0011(13) 0.0179(14) -0.0112(12) C8 0.0215(13) 0.063(2) 0.055(2) -0.0216(16) 0.0080(13) -0.0121(13) C9 0.0280(14) 0.064(2) 0.055(2) 0.0073(16) 0.0103(13) 0.0132(14) C10 0.0419(16) 0.0371(16) 0.0553(19) -0.0149(14) 0.0221(14) -0.0076(13) C11 0.0316(13) 0.0290(14) 0.0341(15) -0.0023(11) 0.0111(11) -0.0050(10) C12 0.0375(14) 0.0310(14) 0.0323(14) -0.0021(11) 0.0107(11) -0.0056(11) C13 0.0359(14) 0.0244(12) 0.0296(14) -0.0040(10) 0.0109(11) -0.0069(10) C14 0.0323(13) 0.0309(13) 0.0306(14) -0.0052(11) 0.0003(11) -0.0071(11) C15 0.0318(13) 0.0296(13) 0.0310(14) -0.0010(10) -0.0023(11) -0.0007(10) C16 0.0281(12) 0.0221(12) 0.0254(12) 0.0001(9) 0.0054(10) -0.0029(9) C17 0.0270(12) 0.0258(12) 0.0285(13) -0.0015(10) 0.0006(10) -0.0017(9) C18 0.0332(13) 0.0257(13) 0.0337(14) 0.0012(10) 0.0057(11) 0.0002(10) C19 0.0252(11) 0.0217(11) 0.0205(11) 0.0001(9) -0.0029(9) -0.0009(9) C20 0.0277(12) 0.0222(12) 0.0238(12) -0.0005(9) 0.0007(9) -0.0012(9) C21 0.0260(12) 0.0334(14) 0.0263(13) 0.0016(10) 0.0018(10) -0.0003(10) C22 0.0344(14) 0.0375(15) 0.0303(14) -0.0027(11) 0.0093(11) 0.0063(11) C23 0.0368(14) 0.0298(14) 0.0298(14) -0.0030(10) 0.0065(11) 0.0034(11) C24 0.0311(13) 0.0409(15) 0.0320(15) 0.0004(11) 0.0068(11) -0.0055(11) C25 0.0551(19) 0.0348(16) 0.0472(18) -0.0113(13) 0.0175(15) 0.0033(14) C26 0.0274(12) 0.0211(11) 0.0244(12) 0.0006(9) 0.0013(9) -0.0007(9) C27 0.0269(12) 0.0288(13) 0.0298(13) 0.0015(10) 0.0025(10) -0.0030(10) C28 0.0299(13) 0.0310(14) 0.0312(14) 0.0010(10) 0.0096(11) 0.0008(10) C29 0.0298(12) 0.0237(12) 0.0284(13) -0.0006(10) 0.0022(10) 0.0014(10) C30 0.0445(16) 0.0336(15) 0.0420(17) -0.0109(12) 0.0145(13) -0.0023(12) C31 0.0404(16) 0.0349(15) 0.0467(18) -0.0010(13) 0.0108(13) -0.0125(12) B1 0.0324(15) 0.0237(14) 0.0271(15) -0.0012(11) 0.0020(11) -0.0013(11) _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 2.028(2) . ? Fe1 C1 2.033(2) . ? Fe1 C8 2.035(3) . ? Fe1 C9 2.035(3) . ? Fe1 C6 2.037(3) . ? Fe1 C5 2.040(3) . ? Fe1 C10 2.040(3) . ? Fe1 C3 2.049(3) . ? Fe1 C4 2.050(3) . ? Fe1 C7 2.054(3) . ? F1 B1 1.394(3) . ? F2 B1 1.392(3) . ? N1 C23 1.342(3) . ? N1 C20 1.410(3) . ? N1 B1 1.540(3) . ? N2 C27 1.349(3) . ? N2 C26 1.402(3) . ? N2 B1 1.542(3) . ? C1 C11 1.428(3) . ? C1 C2 1.433(4) . ? C1 C5 1.439(4) . ? C2 C3 1.414(4) . ? C2 H2A 1.0000 . ? C3 C4 1.419(4) . ? C3 H3A 1.0000 . ? C4 C5 1.421(4) . ? C4 H4A 1.0000 . ? C5 H5A 1.0000 . ? C6 C10 1.408(5) . ? C6 C7 1.408(4) . ? C6 H6A 1.0000 . ? C7 C8 1.397(5) . ? C7 H7A 1.0000 . ? C8 C9 1.424(5) . ? C8 H8A 1.0000 . ? C9 C10 1.415(5) . ? C9 H9A 1.0000 . ? C10 H10A 1.0000 . ? C11 C12 1.196(4) . ? C12 C13 1.438(3) . ? C13 C14 1.397(4) . ? C13 C18 1.398(4) . ? C14 C15 1.390(4) . ? C14 H14A 0.9500 . ? C15 C16 1.390(3) . ? C15 H15A 0.9500 . ? C16 C17 1.392(3) . ? C16 C19 1.492(3) . ? C17 C18 1.388(3) . ? C17 H17A 0.9500 . ? C18 H18A 0.9500 . ? C19 C20 1.397(3) . ? C19 C26 1.402(3) . ? C20 C21 1.437(3) . ? C21 C22 1.381(4) . ? C21 C24 1.500(4) . ? C22 C23 1.405(4) . ? C22 H22A 0.9500 . ? C23 C25 1.494(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C29 1.427(3) . ? C27 C28 1.400(4) . ? C27 C31 1.487(4) . ? C28 C29 1.378(3) . ? C28 H28A 0.9500 . ? C29 C30 1.505(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? 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 41.33(10) . . ? C2 Fe1 C8 160.96(13) . . ? C1 Fe1 C8 156.62(13) . . ? C2 Fe1 C9 156.15(13) . . ? C1 Fe1 C9 120.75(12) . . ? C8 Fe1 C9 40.97(13) . . ? C2 Fe1 C6 107.19(12) . . ? C1 Fe1 C6 124.77(11) . . ? C8 Fe1 C6 67.78(13) . . ? C9 Fe1 C6 68.11(14) . . ? C2 Fe1 C5 69.46(11) . . ? C1 Fe1 C5 41.37(10) . . ? C8 Fe1 C5 121.01(13) . . ? C9 Fe1 C5 107.51(13) . . ? C6 Fe1 C5 162.26(12) . . ? C2 Fe1 C10 120.61(12) . . ? C1 Fe1 C10 107.37(11) . . ? C8 Fe1 C10 68.32(12) . . ? C9 Fe1 C10 40.64(13) . . ? C6 Fe1 C10 40.40(13) . . ? C5 Fe1 C10 125.20(12) . . ? C2 Fe1 C3 40.56(10) . . ? C1 Fe1 C3 68.59(10) . . ? C8 Fe1 C3 124.88(12) . . ? C9 Fe1 C3 162.09(13) . . ? C6 Fe1 C3 121.01(13) . . ? C5 Fe1 C3 68.48(11) . . ? C10 Fe1 C3 155.84(13) . . ? C2 Fe1 C4 68.73(11) . . ? C1 Fe1 C4 68.84(10) . . ? C8 Fe1 C4 107.89(12) . . ? C9 Fe1 C4 125.26(13) . . ? C6 Fe1 C4 155.84(12) . . ? C5 Fe1 C4 40.67(11) . . ? C10 Fe1 C4 162.31(13) . . ? C3 Fe1 C4 40.49(11) . . ? C2 Fe1 C7 124.48(12) . . ? C1 Fe1 C7 161.68(12) . . ? C8 Fe1 C7 39.97(13) . . ? C9 Fe1 C7 68.00(13) . . ? C6 Fe1 C7 40.25(12) . . ? C5 Fe1 C7 155.83(12) . . ? C10 Fe1 C7 67.86(12) . . ? C3 Fe1 C7 108.07(12) . . ? C4 Fe1 C7 121.13(12) . . ? C23 N1 C20 108.4(2) . . ? C23 N1 B1 125.5(2) . . ? C20 N1 B1 126.0(2) . . ? C27 N2 C26 108.2(2) . . ? C27 N2 B1 126.1(2) . . ? C26 N2 B1 125.5(2) . . ? C11 C1 C2 126.6(2) . . ? C11 C1 C5 125.7(2) . . ? C2 C1 C5 107.6(2) . . ? C11 C1 Fe1 126.85(18) . . ? C2 C1 Fe1 69.17(14) . . ? C5 C1 Fe1 69.57(14) . . ? C3 C2 C1 107.8(2) . . ? C3 C2 Fe1 70.51(14) . . ? C1 C2 Fe1 69.50(14) . . ? C3 C2 H2A 126.1 . . ? C1 C2 H2A 126.1 . . ? Fe1 C2 H2A 126.1 . . ? C2 C3 C4 108.7(2) . . ? C2 C3 Fe1 68.93(14) . . ? C4 C3 Fe1 69.78(15) . . ? C2 C3 H3A 125.6 . . ? C4 C3 H3A 125.6 . . ? Fe1 C3 H3A 125.6 . . ? C3 C4 C5 108.2(2) . . ? C3 C4 Fe1 69.73(15) . . ? C5 C4 Fe1 69.28(15) . . ? C3 C4 H4A 125.9 . . ? C5 C4 H4A 125.9 . . ? Fe1 C4 H4A 125.9 . . ? C4 C5 C1 107.6(2) . . ? C4 C5 Fe1 70.05(15) . . ? C1 C5 Fe1 69.06(14) . . ? C4 C5 H5A 126.2 . . ? C1 C5 H5A 126.2 . . ? Fe1 C5 H5A 126.2 . . ? C10 C6 C7 108.5(3) . . ? C10 C6 Fe1 69.91(17) . . ? C7 C6 Fe1 70.52(17) . . ? C10 C6 H6A 125.7 . . ? C7 C6 H6A 125.7 . . ? Fe1 C6 H6A 125.7 . . ? C8 C7 C6 108.1(3) . . ? C8 C7 Fe1 69.28(17) . . ? C6 C7 Fe1 69.23(16) . . ? C8 C7 H7A 126.0 . . ? C6 C7 H7A 126.0 . . ? Fe1 C7 H7A 126.0 . . ? C7 C8 C9 108.3(3) . . ? C7 C8 Fe1 70.75(16) . . ? C9 C8 Fe1 69.54(16) . . ? C7 C8 H8A 125.9 . . ? C9 C8 H8A 125.9 . . ? Fe1 C8 H8A 125.9 . . ? C10 C9 C8 107.4(3) . . ? C10 C9 Fe1 69.85(17) . . ? C8 C9 Fe1 69.49(17) . . ? C10 C9 H9A 126.3 . . ? C8 C9 H9A 126.3 . . ? Fe1 C9 H9A 126.3 . . ? C6 C10 C9 107.8(3) . . ? C6 C10 Fe1 69.69(17) . . ? C9 C10 Fe1 69.51(17) . . ? C6 C10 H10A 126.1 . . ? C9 C10 H10A 126.1 . . ? Fe1 C10 H10A 126.1 . . ? C12 C11 C1 176.8(3) . . ? C11 C12 C13 178.3(3) . . ? C14 C13 C18 119.0(2) . . ? C14 C13 C12 119.9(2) . . ? C18 C13 C12 121.1(3) . . ? C15 C14 C13 120.5(2) . . ? C15 C14 H14A 119.7 . . ? C13 C14 H14A 119.7 . . ? C14 C15 C16 120.3(2) . . ? C14 C15 H15A 119.8 . . ? C16 C15 H15A 119.8 . . ? C15 C16 C17 119.2(2) . . ? C15 C16 C19 121.0(2) . . ? C17 C16 C19 119.8(2) . . ? C18 C17 C16 120.8(2) . . ? C18 C17 H17A 119.6 . . ? C16 C17 H17A 119.6 . . ? C17 C18 C13 120.1(2) . . ? C17 C18 H18A 119.9 . . ? C13 C18 H18A 119.9 . . ? C20 C19 C26 121.7(2) . . ? C20 C19 C16 120.2(2) . . ? C26 C19 C16 118.0(2) . . ? C19 C20 N1 119.5(2) . . ? C19 C20 C21 133.1(2) . . ? N1 C20 C21 107.4(2) . . ? C22 C21 C20 106.1(2) . . ? C22 C21 C24 124.1(2) . . ? C20 C21 C24 129.9(2) . . ? C21 C22 C23 108.8(2) . . ? C21 C22 H22A 125.6 . . ? C23 C22 H22A 125.6 . . ? N1 C23 C22 109.3(2) . . ? N1 C23 C25 122.7(2) . . ? C22 C23 C25 128.0(2) . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C19 C26 N2 120.1(2) . . ? C19 C26 C29 132.1(2) . . ? N2 C26 C29 107.6(2) . . ? N2 C27 C28 109.1(2) . . ? N2 C27 C31 123.3(2) . . ? C28 C27 C31 127.6(2) . . ? C29 C28 C27 108.7(2) . . ? C29 C28 H28A 125.7 . . ? C27 C28 H28A 125.7 . . ? C28 C29 C26 106.4(2) . . ? C28 C29 C30 124.3(2) . . ? C26 C29 C30 129.3(2) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C31 H31A 109.5 . . ? C27 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C27 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? F2 B1 F1 109.1(2) . . ? F2 B1 N1 110.2(2) . . ? F1 B1 N1 109.9(2) . . ? F2 B1 N2 110.8(2) . . ? F1 B1 N2 109.7(2) . . ? N1 B1 N2 107.0(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Fe1 C1 C11 -120.9(3) . . . . ? C8 Fe1 C1 C11 71.5(4) . . . . ? C9 Fe1 C1 C11 38.4(3) . . . . ? C6 Fe1 C1 C11 -45.0(3) . . . . ? C5 Fe1 C1 C11 120.0(3) . . . . ? C10 Fe1 C1 C11 -4.0(3) . . . . ? C3 Fe1 C1 C11 -158.7(3) . . . . ? C4 Fe1 C1 C11 157.7(3) . . . . ? C7 Fe1 C1 C11 -75.8(4) . . . . ? C8 Fe1 C1 C2 -167.7(3) . . . . ? C9 Fe1 C1 C2 159.23(17) . . . . ? C6 Fe1 C1 C2 75.8(2) . . . . ? C5 Fe1 C1 C2 -119.2(2) . . . . ? C10 Fe1 C1 C2 116.88(18) . . . . ? C3 Fe1 C1 C2 -37.83(16) . . . . ? C4 Fe1 C1 C2 -81.43(17) . . . . ? C7 Fe1 C1 C2 45.0(4) . . . . ? C2 Fe1 C1 C5 119.2(2) . . . . ? C8 Fe1 C1 C5 -48.5(3) . . . . ? C9 Fe1 C1 C5 -81.62(19) . . . . ? C6 Fe1 C1 C5 -165.01(17) . . . . ? C10 Fe1 C1 C5 -123.97(17) . . . . ? C3 Fe1 C1 C5 81.32(17) . . . . ? C4 Fe1 C1 C5 37.72(16) . . . . ? C7 Fe1 C1 C5 164.2(3) . . . . ? C11 C1 C2 C3 -178.5(2) . . . . ? C5 C1 C2 C3 1.2(3) . . . . ? Fe1 C1 C2 C3 60.39(18) . . . . ? C11 C1 C2 Fe1 121.1(3) . . . . ? C5 C1 C2 Fe1 -59.16(17) . . . . ? C1 Fe1 C2 C3 -118.6(2) . . . . ? C8 Fe1 C2 C3 46.4(4) . . . . ? C9 Fe1 C2 C3 -167.5(3) . . . . ? C6 Fe1 C2 C3 117.90(18) . . . . ? C5 Fe1 C2 C3 -80.53(17) . . . . ? C10 Fe1 C2 C3 159.89(18) . . . . ? C4 Fe1 C2 C3 -36.86(16) . . . . ? C7 Fe1 C2 C3 77.1(2) . . . . ? C8 Fe1 C2 C1 165.0(3) . . . . ? C9 Fe1 C2 C1 -48.9(4) . . . . ? C6 Fe1 C2 C1 -123.52(16) . . . . ? C5 Fe1 C2 C1 38.06(15) . . . . ? C10 Fe1 C2 C1 -81.52(19) . . . . ? C3 Fe1 C2 C1 118.6(2) . . . . ? C4 Fe1 C2 C1 81.73(16) . . . . ? C7 Fe1 C2 C1 -164.34(16) . . . . ? C1 C2 C3 C4 -1.2(3) . . . . ? Fe1 C2 C3 C4 58.54(18) . . . . ? C1 C2 C3 Fe1 -59.75(17) . . . . ? C1 Fe1 C3 C2 38.53(16) . . . . ? C8 Fe1 C3 C2 -163.27(17) . . . . ? C9 Fe1 C3 C2 163.5(4) . . . . ? C6 Fe1 C3 C2 -80.10(19) . . . . ? C5 Fe1 C3 C2 83.14(17) . . . . ? C10 Fe1 C3 C2 -46.3(3) . . . . ? C4 Fe1 C3 C2 120.6(2) . . . . ? C7 Fe1 C3 C2 -122.32(17) . . . . ? C2 Fe1 C3 C4 -120.6(2) . . . . ? C1 Fe1 C3 C4 -82.07(16) . . . . ? C8 Fe1 C3 C4 76.1(2) . . . . ? C9 Fe1 C3 C4 42.9(5) . . . . ? C6 Fe1 C3 C4 159.31(16) . . . . ? C5 Fe1 C3 C4 -37.46(15) . . . . ? C10 Fe1 C3 C4 -166.9(3) . . . . ? C7 Fe1 C3 C4 117.09(17) . . . . ? C2 C3 C4 C5 0.7(3) . . . . ? Fe1 C3 C4 C5 58.75(18) . . . . ? C2 C3 C4 Fe1 -58.02(18) . . . . ? C2 Fe1 C4 C3 36.92(15) . . . . ? C1 Fe1 C4 C3 81.40(16) . . . . ? C8 Fe1 C4 C3 -123.18(17) . . . . ? C9 Fe1 C4 C3 -165.15(17) . . . . ? C6 Fe1 C4 C3 -47.7(3) . . . . ? C5 Fe1 C4 C3 119.8(2) . . . . ? C10 Fe1 C4 C3 162.2(3) . . . . ? C7 Fe1 C4 C3 -81.42(19) . . . . ? C2 Fe1 C4 C5 -82.84(17) . . . . ? C1 Fe1 C4 C5 -38.35(16) . . . . ? C8 Fe1 C4 C5 117.06(18) . . . . ? C9 Fe1 C4 C5 75.1(2) . . . . ? C6 Fe1 C4 C5 -167.5(3) . . . . ? C10 Fe1 C4 C5 42.4(4) . . . . ? C3 Fe1 C4 C5 -119.8(2) . . . . ? C7 Fe1 C4 C5 158.83(17) . . . . ? C3 C4 C5 C1 0.0(3) . . . . ? Fe1 C4 C5 C1 59.07(18) . . . . ? C3 C4 C5 Fe1 -59.03(18) . . . . ? C11 C1 C5 C4 178.9(2) . . . . ? C2 C1 C5 C4 -0.8(3) . . . . ? Fe1 C1 C5 C4 -59.70(18) . . . . ? C11 C1 C5 Fe1 -121.4(3) . . . . ? C2 C1 C5 Fe1 58.91(17) . . . . ? C2 Fe1 C5 C4 80.89(17) . . . . ? C1 Fe1 C5 C4 118.9(2) . . . . ? C8 Fe1 C5 C4 -81.4(2) . . . . ? C9 Fe1 C5 C4 -124.16(18) . . . . ? C6 Fe1 C5 C4 163.1(4) . . . . ? C10 Fe1 C5 C4 -165.47(17) . . . . ? C3 Fe1 C5 C4 37.30(16) . . . . ? C7 Fe1 C5 C4 -49.0(4) . . . . ? C2 Fe1 C5 C1 -38.02(15) . . . . ? C8 Fe1 C5 C1 159.70(16) . . . . ? C9 Fe1 C5 C1 116.94(18) . . . . ? C6 Fe1 C5 C1 44.2(5) . . . . ? C10 Fe1 C5 C1 75.63(19) . . . . ? C3 Fe1 C5 C1 -81.60(16) . . . . ? C4 Fe1 C5 C1 -118.9(2) . . . . ? C7 Fe1 C5 C1 -167.9(3) . . . . ? C2 Fe1 C6 C10 117.32(18) . . . . ? C1 Fe1 C6 C10 75.2(2) . . . . ? C8 Fe1 C6 C10 -82.2(2) . . . . ? C9 Fe1 C6 C10 -37.84(19) . . . . ? C5 Fe1 C6 C10 41.1(5) . . . . ? C3 Fe1 C6 C10 159.42(17) . . . . ? C4 Fe1 C6 C10 -166.5(3) . . . . ? C7 Fe1 C6 C10 -119.2(3) . . . . ? C2 Fe1 C6 C7 -123.49(19) . . . . ? C1 Fe1 C6 C7 -165.57(18) . . . . ? C8 Fe1 C6 C7 36.99(19) . . . . ? C9 Fe1 C6 C7 81.4(2) . . . . ? C5 Fe1 C6 C7 160.3(4) . . . . ? C10 Fe1 C6 C7 119.2(3) . . . . ? C3 Fe1 C6 C7 -81.4(2) . . . . ? C4 Fe1 C6 C7 -47.3(4) . . . . ? C10 C6 C7 C8 1.3(3) . . . . ? Fe1 C6 C7 C8 -58.6(2) . . . . ? C10 C6 C7 Fe1 59.8(2) . . . . ? C2 Fe1 C7 C8 -164.98(17) . . . . ? C1 Fe1 C7 C8 160.5(3) . . . . ? C9 Fe1 C7 C8 38.21(19) . . . . ? C6 Fe1 C7 C8 119.9(3) . . . . ? C5 Fe1 C7 C8 -45.6(4) . . . . ? C10 Fe1 C7 C8 82.2(2) . . . . ? C3 Fe1 C7 C8 -123.17(19) . . . . ? C4 Fe1 C7 C8 -80.7(2) . . . . ? C2 Fe1 C7 C6 75.1(2) . . . . ? C1 Fe1 C7 C6 40.6(4) . . . . ? C8 Fe1 C7 C6 -119.9(3) . . . . ? C9 Fe1 C7 C6 -81.7(2) . . . . ? C5 Fe1 C7 C6 -165.5(3) . . . . ? C10 Fe1 C7 C6 -37.6(2) . . . . ? C3 Fe1 C7 C6 117.0(2) . . . . ? C4 Fe1 C7 C6 159.44(19) . . . . ? C6 C7 C8 C9 -1.1(3) . . . . ? Fe1 C7 C8 C9 -59.7(2) . . . . ? C6 C7 C8 Fe1 58.5(2) . . . . ? C2 Fe1 C8 C7 40.9(4) . . . . ? C1 Fe1 C8 C7 -164.7(2) . . . . ? C9 Fe1 C8 C7 -119.0(3) . . . . ? C6 Fe1 C8 C7 -37.25(18) . . . . ? C5 Fe1 C8 C7 160.04(17) . . . . ? C10 Fe1 C8 C7 -81.0(2) . . . . ? C3 Fe1 C8 C7 75.9(2) . . . . ? C4 Fe1 C8 C7 117.42(19) . . . . ? C2 Fe1 C8 C9 159.9(3) . . . . ? C1 Fe1 C8 C9 -45.7(4) . . . . ? C6 Fe1 C8 C9 81.7(2) . . . . ? C5 Fe1 C8 C9 -81.0(2) . . . . ? C10 Fe1 C8 C9 38.0(2) . . . . ? C3 Fe1 C8 C9 -165.09(19) . . . . ? C4 Fe1 C8 C9 -123.60(19) . . . . ? C7 Fe1 C8 C9 119.0(3) . . . . ? C7 C8 C9 C10 0.6(3) . . . . ? Fe1 C8 C9 C10 -59.8(2) . . . . ? C7 C8 C9 Fe1 60.4(2) . . . . ? C2 Fe1 C9 C10 -45.4(4) . . . . ? C1 Fe1 C9 C10 -80.8(2) . . . . ? C8 Fe1 C9 C10 118.5(3) . . . . ? C6 Fe1 C9 C10 37.63(18) . . . . ? C5 Fe1 C9 C10 -124.09(19) . . . . ? C3 Fe1 C9 C10 161.8(4) . . . . ? C4 Fe1 C9 C10 -165.42(17) . . . . ? C7 Fe1 C9 C10 81.2(2) . . . . ? C2 Fe1 C9 C8 -163.9(3) . . . . ? C1 Fe1 C9 C8 160.71(18) . . . . ? C6 Fe1 C9 C8 -80.9(2) . . . . ? C5 Fe1 C9 C8 117.42(19) . . . . ? C10 Fe1 C9 C8 -118.5(3) . . . . ? C3 Fe1 C9 C8 43.3(5) . . . . ? C4 Fe1 C9 C8 76.1(2) . . . . ? C7 Fe1 C9 C8 -37.31(19) . . . . ? C7 C6 C10 C9 -0.9(3) . . . . ? Fe1 C6 C10 C9 59.3(2) . . . . ? C7 C6 C10 Fe1 -60.2(2) . . . . ? C8 C9 C10 C6 0.2(3) . . . . ? Fe1 C9 C10 C6 -59.4(2) . . . . ? C8 C9 C10 Fe1 59.6(2) . . . . ? C2 Fe1 C10 C6 -80.5(2) . . . . ? C1 Fe1 C10 C6 -123.67(18) . . . . ? C8 Fe1 C10 C6 80.7(2) . . . . ? C9 Fe1 C10 C6 119.1(3) . . . . ? C5 Fe1 C10 C6 -165.80(17) . . . . ? C3 Fe1 C10 C6 -47.4(3) . . . . ? C4 Fe1 C10 C6 161.6(3) . . . . ? C7 Fe1 C10 C6 37.52(18) . . . . ? C2 Fe1 C10 C9 160.45(18) . . . . ? C1 Fe1 C10 C9 117.27(19) . . . . ? C8 Fe1 C10 C9 -38.3(2) . . . . ? C6 Fe1 C10 C9 -119.1(3) . . . . ? C5 Fe1 C10 C9 75.1(2) . . . . ? C3 Fe1 C10 C9 -166.4(3) . . . . ? C4 Fe1 C10 C9 42.6(4) . . . . ? C7 Fe1 C10 C9 -81.6(2) . . . . ? C2 C1 C11 C12 91(6) . . . . ? C5 C1 C11 C12 -88(6) . . . . ? Fe1 C1 C11 C12 -178(100) . . . . ? C1 C11 C12 C13 106(11) . . . . ? C11 C12 C13 C14 1(10) . . . . ? C11 C12 C13 C18 -179(100) . . . . ? C18 C13 C14 C15 1.0(4) . . . . ? C12 C13 C14 C15 -179.0(2) . . . . ? C13 C14 C15 C16 -0.9(4) . . . . ? C14 C15 C16 C17 0.2(4) . . . . ? C14 C15 C16 C19 179.0(2) . . . . ? C15 C16 C17 C18 0.3(4) . . . . ? C19 C16 C17 C18 -178.5(2) . . . . ? C16 C17 C18 C13 -0.2(4) . . . . ? C14 C13 C18 C17 -0.4(4) . . . . ? C12 C13 C18 C17 179.5(2) . . . . ? C15 C16 C19 C20 71.0(3) . . . . ? C17 C16 C19 C20 -110.2(3) . . . . ? C15 C16 C19 C26 -110.3(3) . . . . ? C17 C16 C19 C26 68.5(3) . . . . ? C26 C19 C20 N1 -2.4(4) . . . . ? C16 C19 C20 N1 176.3(2) . . . . ? C26 C19 C20 C21 179.8(3) . . . . ? C16 C19 C20 C21 -1.6(4) . . . . ? C23 N1 C20 C19 -178.5(2) . . . . ? B1 N1 C20 C19 -2.4(4) . . . . ? C23 N1 C20 C21 -0.2(3) . . . . ? B1 N1 C20 C21 175.9(2) . . . . ? C19 C20 C21 C22 178.4(3) . . . . ? N1 C20 C21 C22 0.4(3) . . . . ? C19 C20 C21 C24 -1.3(5) . . . . ? N1 C20 C21 C24 -179.3(2) . . . . ? C20 C21 C22 C23 -0.4(3) . . . . ? C24 C21 C22 C23 179.3(2) . . . . ? C20 N1 C23 C22 -0.1(3) . . . . ? B1 N1 C23 C22 -176.2(2) . . . . ? C20 N1 C23 C25 179.0(3) . . . . ? B1 N1 C23 C25 2.9(4) . . . . ? C21 C22 C23 N1 0.4(3) . . . . ? C21 C22 C23 C25 -178.7(3) . . . . ? C20 C19 C26 N2 4.3(4) . . . . ? C16 C19 C26 N2 -174.4(2) . . . . ? C20 C19 C26 C29 -170.7(3) . . . . ? C16 C19 C26 C29 10.6(4) . . . . ? C27 N2 C26 C19 -177.0(2) . . . . ? B1 N2 C26 C19 -1.7(4) . . . . ? C27 N2 C26 C29 -0.9(3) . . . . ? B1 N2 C26 C29 174.5(2) . . . . ? C26 N2 C27 C28 0.3(3) . . . . ? B1 N2 C27 C28 -175.0(2) . . . . ? C26 N2 C27 C31 179.8(2) . . . . ? B1 N2 C27 C31 4.5(4) . . . . ? N2 C27 C28 C29 0.4(3) . . . . ? C31 C27 C28 C29 -179.1(3) . . . . ? C27 C28 C29 C26 -0.9(3) . . . . ? C27 C28 C29 C30 175.6(3) . . . . ? C19 C26 C29 C28 176.5(3) . . . . ? N2 C26 C29 C28 1.1(3) . . . . ? C19 C26 C29 C30 0.3(5) . . . . ? N2 C26 C29 C30 -175.1(3) . . . . ? C23 N1 B1 F2 59.3(3) . . . . ? C20 N1 B1 F2 -116.2(3) . . . . ? C23 N1 B1 F1 -61.0(3) . . . . ? C20 N1 B1 F1 123.5(2) . . . . ? C23 N1 B1 N2 179.9(2) . . . . ? C20 N1 B1 N2 4.4(3) . . . . ? C27 N2 B1 F2 -67.7(3) . . . . ? C26 N2 B1 F2 117.8(3) . . . . ? C27 N2 B1 F1 52.9(3) . . . . ? C26 N2 B1 F1 -121.6(2) . . . . ? C27 N2 B1 N1 172.1(2) . . . . ? C26 N2 B1 N1 -2.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.399 _refine_diff_density_min -0.590 _refine_diff_density_rms 0.064