# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2007 data_global _journal_name_full 'New J.Chem.' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Prof. Helgard G. Raubenheimer' _publ_contact_author_address ; Department of Chemistry and Polymer Science University of Stellenbosch Private Bag X1 Matieland 7602 South Africa ; _publ_contact_author_email hgr@sun.ac.za _publ_section_title ; A cytotoxic bis(carbene)gold(I) complex of ferrocenyl complexes: synthesis and structural characterization ; loop_ _publ_author_name 'U.E.I. Horvath' 'G. Bentivoglio' 'M. Hummel' 'H. Schottenberger' 'K. Wurst' ; M.J.Nell ; 'C.E.J.van Rensburg' 'S. Cronje' 'H.G. Raubenheimer' data_S112 _database_code_depnum_ccdc_archive 'CCDC 668306' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H16 Fe N2' _chemical_formula_sum 'C19 H16 Fe N2' _chemical_formula_weight 328.19 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' N N 0.0061 0.0033 '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 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 15.0730(4) _cell_length_b 7.7163(2) _cell_length_c 12.8686(2) _cell_angle_alpha 90.00 _cell_angle_beta 104.784(2) _cell_angle_gamma 90.00 _cell_volume 1447.17(6) _cell_formula_units_Z 4 _cell_measurement_temperature 233(2) _cell_measurement_reflns_used 9509 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 26.0 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.506 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 680 _exptl_absorpt_coefficient_mu 1.039 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 233(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 'Nonius KappaCCD' _diffrn_measurement_method 'phi- and omega-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9126 _diffrn_reflns_av_R_equivalents 0.0182 _diffrn_reflns_av_sigmaI/netI 0.0208 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 26.00 _reflns_number_total 2837 _reflns_number_gt 2622 _reflns_threshold_expression >2sigma(I) _computing_data_collection COLLECT _computing_cell_refinement ? _computing_data_reduction 'DENZO and SCALEPACK' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; 1:1 occupation disorder of two positions N2=C3b and C3=N2b ; _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^)+(0.0321P)^2^+0.5660P] 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 2837 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0263 _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_ref 0.0646 _refine_ls_wR_factor_gt 0.0627 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 0.143640(13) 0.18059(3) 0.172607(15) 0.02538(9) Uani 1 1 d . B . C1 C 0.48962(11) 0.0469(2) 0.74957(13) 0.0377(4) Uani 1 1 d . . . H1 H 0.5316 0.1038 0.7183 0.045 Uiso 1 1 calc . A 1 N2 N 0.50003(11) 0.0242(2) 0.85449(12) 0.0422(4) Uani 0.50 1 d P B 1 C3 C 0.42396(11) -0.0639(2) 0.86774(11) 0.0395(3) Uani 0.50 1 d P B 1 H3 H 0.4129 -0.0974 0.9335 0.047 Uiso 0.50 1 calc P C 1 C4 C 0.36924(11) -0.0929(2) 0.77048(12) 0.0339(3) Uani 1 1 d . . . H4 H 0.3125 -0.1508 0.7563 0.041 Uiso 1 1 calc . D 1 N5 N 0.40822(8) -0.02530(16) 0.69412(9) 0.0287(3) Uani 1 1 d . B . C6 C 0.36883(9) -0.02208(18) 0.58099(11) 0.0266(3) Uani 1 1 d . . . C7 C 0.39417(11) 0.1063(2) 0.51858(12) 0.0345(3) Uani 1 1 d . B . H7 H 0.4389 0.1886 0.5504 0.041 Uiso 1 1 calc . . . C8 C 0.35353(11) 0.1126(2) 0.40973(12) 0.0332(3) Uani 1 1 d . . . H8 H 0.3719 0.1989 0.3680 0.040 Uiso 1 1 calc . . . C9 C 0.28610(9) -0.00525(18) 0.35984(11) 0.0260(3) Uani 1 1 d . B . C10 C 0.26232(10) -0.1337(2) 0.42392(12) 0.0310(3) Uani 1 1 d . . . H10 H 0.2171 -0.2153 0.3925 0.037 Uiso 1 1 calc . . . C11 C 0.30383(11) -0.14353(19) 0.53293(12) 0.0320(3) Uani 1 1 d . B . H11 H 0.2878 -0.2329 0.5743 0.038 Uiso 1 1 calc . . . C1A C 0.24322(9) 0.00602(18) 0.24360(11) 0.0270(3) Uani 1 1 d . . . C2A C 0.16248(11) -0.0805(2) 0.18339(12) 0.0331(3) Uani 1 1 d . B . H2A H 0.1271 -0.1599 0.2111 0.040 Uiso 1 1 calc . . . C3A C 0.14483(12) -0.0260(2) 0.07415(12) 0.0397(4) Uani 1 1 d . . . H3A H 0.0957 -0.0627 0.0175 0.048 Uiso 1 1 calc . . . C4A C 0.21380(12) 0.0927(2) 0.06590(12) 0.0400(4) Uani 1 1 d . B . H4A H 0.2188 0.1484 0.0027 0.048 Uiso 1 1 calc . . . C5A C 0.27432(10) 0.1134(2) 0.16936(12) 0.0321(3) Uani 1 1 d . B . H5A H 0.3262 0.1857 0.1864 0.038 Uiso 1 1 calc . . . C6A C 0.08564(12) 0.2751(2) 0.28798(13) 0.0398(4) Uani 1 1 d . . . H6A H 0.0901 0.2257 0.3559 0.048 Uiso 1 1 calc . . . C10A C 0.01687(11) 0.2387(2) 0.19254(15) 0.0408(4) Uani 1 1 d . B . H10A H -0.0321 0.1607 0.1862 0.049 Uiso 1 1 calc . . . C9A C 0.03459(12) 0.3396(2) 0.10882(15) 0.0423(4) Uani 1 1 d . . . H9A H -0.0005 0.3410 0.0370 0.051 Uiso 1 1 calc . . . C8A C 0.11514(13) 0.4392(2) 0.15226(15) 0.0420(4) Uani 1 1 d . B . H8A H 0.1426 0.5178 0.1142 0.050 Uiso 1 1 calc . . . C7A C 0.14642(11) 0.3988(2) 0.26295(13) 0.0390(4) Uani 1 1 d . B . H7A H 0.1984 0.4458 0.3113 0.047 Uiso 1 1 calc . . . N2B N 0.42396(11) -0.0639(2) 0.86774(11) 0.0395(3) Uani 0.50 1 d P B 2 C3B C 0.50003(11) 0.0242(2) 0.85449(12) 0.0422(4) Uani 0.50 1 d P B 2 H3B H 0.5502 0.0614 0.9097 0.051 Uiso 0.50 1 calc P E 2 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 0.02625(13) 0.02471(13) 0.02418(12) 0.00020(7) 0.00456(8) 0.00123(8) C1 0.0332(8) 0.0455(10) 0.0321(8) 0.0006(7) 0.0040(6) -0.0053(7) N2 0.0438(9) 0.0462(9) 0.0317(7) 0.0000(6) 0.0007(6) 0.0018(7) C3 0.0473(9) 0.0428(8) 0.0286(7) 0.0041(6) 0.0097(6) 0.0063(7) C4 0.0361(8) 0.0362(8) 0.0304(7) 0.0041(6) 0.0105(6) 0.0007(7) N5 0.0296(6) 0.0299(6) 0.0259(6) 0.0022(5) 0.0061(5) 0.0009(5) C6 0.0275(7) 0.0273(7) 0.0249(7) 0.0016(5) 0.0064(5) 0.0033(6) C7 0.0358(8) 0.0338(8) 0.0319(8) 0.0006(6) 0.0051(6) -0.0105(7) C8 0.0381(8) 0.0311(8) 0.0298(7) 0.0063(6) 0.0078(6) -0.0087(7) C9 0.0260(7) 0.0241(7) 0.0283(7) 0.0011(5) 0.0077(5) 0.0030(5) C10 0.0337(8) 0.0276(7) 0.0312(7) -0.0011(6) 0.0072(6) -0.0072(6) C11 0.0387(8) 0.0281(7) 0.0306(7) 0.0035(6) 0.0115(6) -0.0051(6) C1A 0.0281(7) 0.0248(7) 0.0282(7) -0.0005(5) 0.0072(6) 0.0044(6) C2A 0.0373(8) 0.0241(7) 0.0356(8) -0.0054(6) 0.0054(6) 0.0011(6) C3A 0.0439(9) 0.0409(9) 0.0295(8) -0.0112(7) 0.0008(7) 0.0062(7) C4A 0.0444(9) 0.0525(10) 0.0243(7) 0.0010(7) 0.0108(7) 0.0103(8) C5A 0.0294(7) 0.0405(9) 0.0280(7) 0.0031(6) 0.0105(6) 0.0043(6) C6A 0.0449(9) 0.0402(9) 0.0387(9) -0.0036(7) 0.0189(7) 0.0076(7) C10A 0.0283(8) 0.0370(9) 0.0585(11) -0.0042(8) 0.0134(7) 0.0021(7) C9A 0.0381(9) 0.0359(9) 0.0463(9) 0.0034(7) -0.0015(7) 0.0094(7) C8A 0.0497(10) 0.0237(8) 0.0535(10) 0.0062(7) 0.0148(8) 0.0052(7) C7A 0.0406(9) 0.0312(8) 0.0437(9) -0.0114(7) 0.0084(7) 0.0011(7) N2B 0.0473(9) 0.0428(8) 0.0286(7) 0.0041(6) 0.0097(6) 0.0063(7) C3B 0.0438(9) 0.0462(9) 0.0317(7) 0.0000(6) 0.0007(6) 0.0018(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 Fe1 C2A 2.0346(15) . ? Fe1 C3A 2.0389(15) . ? Fe1 C6A 2.0403(15) . ? Fe1 C7A 2.0405(15) . ? Fe1 C10A 2.0416(16) . ? Fe1 C8A 2.0442(16) . ? Fe1 C5A 2.0474(15) . ? Fe1 C9A 2.0476(16) . ? Fe1 C1A 2.0499(14) . ? Fe1 C4A 2.0506(15) . ? C1 N2 1.330(2) . ? C1 N5 1.371(2) . ? C1 H1 0.9400 . ? N2 C3 1.381(2) . ? C3 C4 1.330(2) . ? C3 H3 0.9400 . ? C4 N5 1.3703(19) . ? C4 H4 0.9400 . ? N5 C6 1.4253(18) . ? C6 C11 1.383(2) . ? C6 C7 1.389(2) . ? C7 C8 1.379(2) . ? C7 H7 0.9400 . ? C8 C9 1.393(2) . ? C8 H8 0.9400 . ? C9 C10 1.393(2) . ? C9 C1A 1.4729(19) . ? C10 C11 1.385(2) . ? C10 H10 0.9400 . ? C11 H11 0.9400 . ? C1A C2A 1.430(2) . ? C1A C5A 1.431(2) . ? C2A C3A 1.426(2) . ? C2A H2A 0.9400 . ? C3A C4A 1.409(3) . ? C3A H3A 0.9400 . ? C4A C5A 1.418(2) . ? C4A H4A 0.9400 . ? C5A H5A 0.9400 . ? C6A C7A 1.416(2) . ? C6A C10A 1.418(2) . ? C6A H6A 0.9400 . ? C10A C9A 1.409(3) . ? C10A H10A 0.9400 . ? C9A C8A 1.425(3) . ? C9A H9A 0.9400 . ? C8A C7A 1.416(2) . ? C8A H8A 0.9400 . ? C7A H7A 0.9400 . ? 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 C2A Fe1 C3A 40.98(6) . . ? C2A Fe1 C6A 112.49(7) . . ? C3A Fe1 C6A 143.60(7) . . ? C2A Fe1 C7A 142.76(7) . . ? C3A Fe1 C7A 175.49(7) . . ? C6A Fe1 C7A 40.61(7) . . ? C2A Fe1 C10A 109.13(7) . . ? C3A Fe1 C10A 113.99(7) . . ? C6A Fe1 C10A 40.67(7) . . ? C7A Fe1 C10A 68.35(7) . . ? C2A Fe1 C8A 175.34(7) . . ? C3A Fe1 C8A 135.92(7) . . ? C6A Fe1 C8A 68.24(7) . . ? C7A Fe1 C8A 40.57(7) . . ? C10A Fe1 C8A 68.21(7) . . ? C2A Fe1 C5A 68.44(6) . . ? C3A Fe1 C5A 68.19(7) . . ? C6A Fe1 C5A 134.30(6) . . ? C7A Fe1 C5A 109.91(7) . . ? C10A Fe1 C5A 173.86(6) . . ? C8A Fe1 C5A 114.60(7) . . ? C2A Fe1 C9A 134.80(7) . . ? C3A Fe1 C9A 110.66(7) . . ? C6A Fe1 C9A 68.18(7) . . ? C7A Fe1 C9A 68.38(7) . . ? C10A Fe1 C9A 40.31(8) . . ? C8A Fe1 C9A 40.76(7) . . ? C5A Fe1 C9A 145.24(7) . . ? C2A Fe1 C1A 41.00(6) . . ? C3A Fe1 C1A 69.01(6) . . ? C6A Fe1 C1A 108.15(6) . . ? C7A Fe1 C1A 112.46(6) . . ? C10A Fe1 C1A 133.68(7) . . ? C8A Fe1 C1A 143.58(7) . . ? C5A Fe1 C1A 40.88(6) . . ? C9A Fe1 C1A 173.74(7) . . ? C2A Fe1 C4A 68.36(7) . . ? C3A Fe1 C4A 40.31(7) . . ? C6A Fe1 C4A 174.53(7) . . ? C7A Fe1 C4A 135.68(7) . . ? C10A Fe1 C4A 144.68(7) . . ? C8A Fe1 C4A 111.39(7) . . ? C5A Fe1 C4A 40.49(6) . . ? C9A Fe1 C4A 115.35(7) . . ? C1A Fe1 C4A 68.71(6) . . ? N2 C1 N5 109.44(14) . . ? N2 C1 H1 125.3 . . ? N5 C1 H1 125.3 . . ? C1 N2 C3 107.68(14) . . ? C4 C3 N2 107.56(13) . . ? C4 C3 H3 126.2 . . ? N2 C3 H3 126.2 . . ? C3 C4 N5 109.53(14) . . ? C3 C4 H4 125.2 . . ? N5 C4 H4 125.2 . . ? C4 N5 C1 105.79(12) . . ? C4 N5 C6 126.59(12) . . ? C1 N5 C6 127.51(13) . . ? C11 C6 C7 119.53(13) . . ? C11 C6 N5 120.53(13) . . ? C7 C6 N5 119.92(13) . . ? C8 C7 C6 119.74(14) . . ? C8 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? C7 C8 C9 121.87(13) . . ? C7 C8 H8 119.1 . . ? C9 C8 H8 119.1 . . ? C8 C9 C10 117.34(13) . . ? C8 C9 C1A 120.61(13) . . ? C10 C9 C1A 122.04(13) . . ? C11 C10 C9 121.38(14) . . ? C11 C10 H10 119.3 . . ? C9 C10 H10 119.3 . . ? C6 C11 C10 120.09(13) . . ? C6 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C2A C1A C5A 106.69(13) . . ? C2A C1A C9 127.93(13) . . ? C5A C1A C9 125.35(13) . . ? C2A C1A Fe1 68.92(8) . . ? C5A C1A Fe1 69.47(8) . . ? C9 C1A Fe1 124.97(10) . . ? C3A C2A C1A 108.36(14) . . ? C3A C2A Fe1 69.67(9) . . ? C1A C2A Fe1 70.07(8) . . ? C3A C2A H2A 125.8 . . ? C1A C2A H2A 125.8 . . ? Fe1 C2A H2A 126.0 . . ? C4A C3A C2A 108.08(13) . . ? C4A C3A Fe1 70.29(9) . . ? C2A C3A Fe1 69.35(8) . . ? C4A C3A H3A 126.0 . . ? C2A C3A H3A 126.0 . . ? Fe1 C3A H3A 126.0 . . ? C3A C4A C5A 108.23(14) . . ? C3A C4A Fe1 69.40(9) . . ? C5A C4A Fe1 69.64(8) . . ? C3A C4A H4A 125.9 . . ? C5A C4A H4A 125.9 . . ? Fe1 C4A H4A 126.7 . . ? C4A C5A C1A 108.64(14) . . ? C4A C5A Fe1 69.88(9) . . ? C1A C5A Fe1 69.65(8) . . ? C4A C5A H5A 125.7 . . ? C1A C5A H5A 125.7 . . ? Fe1 C5A H5A 126.4 . . ? C7A C6A C10A 107.98(15) . . ? C7A C6A Fe1 69.71(9) . . ? C10A C6A Fe1 69.71(9) . . ? C7A C6A H6A 126.0 . . ? C10A C6A H6A 126.0 . . ? Fe1 C6A H6A 126.1 . . ? C9A C10A C6A 108.27(15) . . ? C9A C10A Fe1 70.08(10) . . ? C6A C10A Fe1 69.62(9) . . ? C9A C10A H10A 125.9 . . ? C6A C10A H10A 125.9 . . ? Fe1 C10A H10A 126.0 . . ? C10A C9A C8A 107.87(15) . . ? C10A C9A Fe1 69.61(9) . . ? C8A C9A Fe1 69.49(9) . . ? C10A C9A H9A 126.1 . . ? C8A C9A H9A 126.1 . . ? Fe1 C9A H9A 126.4 . . ? C7A C8A C9A 107.90(15) . . ? C7A C8A Fe1 69.57(9) . . ? C9A C8A Fe1 69.75(9) . . ? C7A C8A H8A 126.0 . . ? C9A C8A H8A 126.0 . . ? Fe1 C8A H8A 126.2 . . ? C6A C7A C8A 107.97(15) . . ? C6A C7A Fe1 69.69(9) . . ? C8A C7A Fe1 69.85(9) . . ? C6A C7A H7A 126.0 . . ? C8A C7A H7A 126.0 . . ? Fe1 C7A H7A 126.0 . . ? 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 N5 C1 N2 C3 -0.2(2) . . . . ? C1 N2 C3 C4 0.14(19) . . . . ? N2 C3 C4 N5 -0.01(18) . . . . ? C3 C4 N5 C1 -0.12(18) . . . . ? C3 C4 N5 C6 -176.58(14) . . . . ? N2 C1 N5 C4 0.20(18) . . . . ? N2 C1 N5 C6 176.63(14) . . . . ? C4 N5 C6 C11 -25.4(2) . . . . ? C1 N5 C6 C11 158.87(15) . . . . ? C4 N5 C6 C7 153.07(15) . . . . ? C1 N5 C6 C7 -22.6(2) . . . . ? C11 C6 C7 C8 0.8(2) . . . . ? N5 C6 C7 C8 -177.72(14) . . . . ? C6 C7 C8 C9 1.0(3) . . . . ? C7 C8 C9 C10 -1.4(2) . . . . ? C7 C8 C9 C1A 179.31(14) . . . . ? C8 C9 C10 C11 0.2(2) . . . . ? C1A C9 C10 C11 179.41(14) . . . . ? C7 C6 C11 C10 -2.0(2) . . . . ? N5 C6 C11 C10 176.47(14) . . . . ? C9 C10 C11 C6 1.5(2) . . . . ? C8 C9 C1A C2A -167.05(15) . . . . ? C10 C9 C1A C2A 13.7(2) . . . . ? C8 C9 C1A C5A 10.7(2) . . . . ? C10 C9 C1A C5A -168.55(14) . . . . ? C8 C9 C1A Fe1 -77.70(17) . . . . ? C10 C9 C1A Fe1 103.09(15) . . . . ? C3A Fe1 C1A C2A -37.71(9) . . . . ? C6A Fe1 C1A C2A 103.68(10) . . . . ? C7A Fe1 C1A C2A 146.88(9) . . . . ? C10A Fe1 C1A C2A 65.93(12) . . . . ? C8A Fe1 C1A C2A -178.61(11) . . . . ? C5A Fe1 C1A C2A -118.22(12) . . . . ? C4A Fe1 C1A C2A -81.08(10) . . . . ? C2A Fe1 C1A C5A 118.22(12) . . . . ? C3A Fe1 C1A C5A 80.51(10) . . . . ? C6A Fe1 C1A C5A -138.10(9) . . . . ? C7A Fe1 C1A C5A -94.90(10) . . . . ? C10A Fe1 C1A C5A -175.85(9) . . . . ? C8A Fe1 C1A C5A -60.39(14) . . . . ? C4A Fe1 C1A C5A 37.15(9) . . . . ? C2A Fe1 C1A C9 -122.30(16) . . . . ? C3A Fe1 C1A C9 -160.02(14) . . . . ? C6A Fe1 C1A C9 -18.62(14) . . . . ? C7A Fe1 C1A C9 24.57(14) . . . . ? C10A Fe1 C1A C9 -56.38(16) . . . . ? C8A Fe1 C1A C9 59.08(17) . . . . ? C5A Fe1 C1A C9 119.47(16) . . . . ? C4A Fe1 C1A C9 156.62(14) . . . . ? C5A C1A C2A C3A -0.11(17) . . . . ? C9 C1A C2A C3A 177.94(14) . . . . ? Fe1 C1A C2A C3A 59.36(11) . . . . ? C5A C1A C2A Fe1 -59.47(10) . . . . ? C9 C1A C2A Fe1 118.58(14) . . . . ? C6A Fe1 C2A C3A 148.40(10) . . . . ? C7A Fe1 C2A C3A -176.01(11) . . . . ? C10A Fe1 C2A C3A 104.89(11) . . . . ? C5A Fe1 C2A C3A -81.12(10) . . . . ? C9A Fe1 C2A C3A 67.36(13) . . . . ? C1A Fe1 C2A C3A -119.45(13) . . . . ? C4A Fe1 C2A C3A -37.43(10) . . . . ? C3A Fe1 C2A C1A 119.45(13) . . . . ? C6A Fe1 C2A C1A -92.16(10) . . . . ? C7A Fe1 C2A C1A -56.56(14) . . . . ? C10A Fe1 C2A C1A -135.66(9) . . . . ? C5A Fe1 C2A C1A 38.32(8) . . . . ? C9A Fe1 C2A C1A -173.20(10) . . . . ? C4A Fe1 C2A C1A 82.02(9) . . . . ? C1A C2A C3A C4A 0.24(18) . . . . ? Fe1 C2A C3A C4A 59.85(12) . . . . ? C1A C2A C3A Fe1 -59.61(10) . . . . ? C2A Fe1 C3A C4A -119.17(13) . . . . ? C6A Fe1 C3A C4A -173.84(11) . . . . ? C10A Fe1 C3A C4A 148.84(10) . . . . ? C8A Fe1 C3A C4A 65.99(13) . . . . ? C5A Fe1 C3A C4A -37.39(9) . . . . ? C9A Fe1 C3A C4A 105.25(10) . . . . ? C1A Fe1 C3A C4A -81.44(10) . . . . ? C6A Fe1 C3A C2A -54.67(15) . . . . ? C10A Fe1 C3A C2A -91.99(11) . . . . ? C8A Fe1 C3A C2A -174.84(10) . . . . ? C5A Fe1 C3A C2A 81.78(10) . . . . ? C9A Fe1 C3A C2A -135.58(10) . . . . ? C1A Fe1 C3A C2A 37.73(9) . . . . ? C4A Fe1 C3A C2A 119.17(13) . . . . ? C2A C3A C4A C5A -0.27(19) . . . . ? Fe1 C3A C4A C5A 58.99(11) . . . . ? C2A C3A C4A Fe1 -59.26(11) . . . . ? C2A Fe1 C4A C3A 38.03(9) . . . . ? C7A Fe1 C4A C3A -176.93(10) . . . . ? C10A Fe1 C4A C3A -54.83(16) . . . . ? C8A Fe1 C4A C3A -136.97(10) . . . . ? C5A Fe1 C4A C3A 119.74(14) . . . . ? C9A Fe1 C4A C3A -92.58(11) . . . . ? C1A Fe1 C4A C3A 82.24(10) . . . . ? C2A Fe1 C4A C5A -81.71(10) . . . . ? C3A Fe1 C4A C5A -119.74(14) . . . . ? C7A Fe1 C4A C5A 63.33(13) . . . . ? C10A Fe1 C4A C5A -174.57(11) . . . . ? C8A Fe1 C4A C5A 103.29(11) . . . . ? C9A Fe1 C4A C5A 147.69(10) . . . . ? C1A Fe1 C4A C5A -37.50(9) . . . . ? C3A C4A C5A C1A 0.20(19) . . . . ? Fe1 C4A C5A C1A 59.04(11) . . . . ? C3A C4A C5A Fe1 -58.84(12) . . . . ? C2A C1A C5A C4A -0.05(17) . . . . ? C9 C1A C5A C4A -178.17(14) . . . . ? Fe1 C1A C5A C4A -59.18(11) . . . . ? C2A C1A C5A Fe1 59.13(10) . . . . ? C9 C1A C5A Fe1 -118.99(14) . . . . ? C2A Fe1 C5A C4A 81.50(11) . . . . ? C3A Fe1 C5A C4A 37.24(10) . . . . ? C6A Fe1 C5A C4A -177.60(11) . . . . ? C7A Fe1 C5A C4A -138.39(11) . . . . ? C8A Fe1 C5A C4A -94.66(11) . . . . ? C9A Fe1 C5A C4A -57.92(16) . . . . ? C1A Fe1 C5A C4A 119.93(14) . . . . ? C2A Fe1 C5A C1A -38.43(9) . . . . ? C3A Fe1 C5A C1A -82.69(10) . . . . ? C6A Fe1 C5A C1A 62.47(13) . . . . ? C7A Fe1 C5A C1A 101.68(10) . . . . ? C8A Fe1 C5A C1A 145.41(9) . . . . ? C9A Fe1 C5A C1A -177.84(11) . . . . ? C4A Fe1 C5A C1A -119.93(14) . . . . ? C2A Fe1 C6A C7A 147.24(10) . . . . ? C3A Fe1 C6A C7A -177.38(10) . . . . ? C10A Fe1 C6A C7A -119.19(15) . . . . ? C8A Fe1 C6A C7A -37.73(10) . . . . ? C5A Fe1 C6A C7A 65.97(13) . . . . ? C9A Fe1 C6A C7A -81.79(11) . . . . ? C1A Fe1 C6A C7A 103.61(10) . . . . ? C2A Fe1 C6A C10A -93.58(11) . . . . ? C3A Fe1 C6A C10A -58.19(16) . . . . ? C7A Fe1 C6A C10A 119.19(15) . . . . ? C8A Fe1 C6A C10A 81.45(11) . . . . ? C5A Fe1 C6A C10A -174.85(10) . . . . ? C9A Fe1 C6A C10A 37.40(11) . . . . ? C1A Fe1 C6A C10A -137.20(10) . . . . ? C7A C6A C10A C9A -0.22(19) . . . . ? Fe1 C6A C10A C9A -59.64(12) . . . . ? C7A C6A C10A Fe1 59.42(11) . . . . ? C2A Fe1 C10A C9A -138.07(10) . . . . ? C3A Fe1 C10A C9A -94.14(11) . . . . ? C6A Fe1 C10A C9A 119.36(15) . . . . ? C7A Fe1 C10A C9A 81.67(11) . . . . ? C8A Fe1 C10A C9A 37.84(10) . . . . ? C1A Fe1 C10A C9A -177.42(9) . . . . ? C4A Fe1 C10A C9A -58.77(16) . . . . ? C2A Fe1 C10A C6A 102.57(11) . . . . ? C3A Fe1 C10A C6A 146.50(10) . . . . ? C7A Fe1 C10A C6A -37.69(11) . . . . ? C8A Fe1 C10A C6A -81.52(11) . . . . ? C9A Fe1 C10A C6A -119.36(15) . . . . ? C1A Fe1 C10A C6A 63.22(13) . . . . ? C4A Fe1 C10A C6A -178.13(12) . . . . ? C6A C10A C9A C8A 0.19(19) . . . . ? Fe1 C10A C9A C8A -59.16(12) . . . . ? C6A C10A C9A Fe1 59.35(12) . . . . ? C2A Fe1 C9A C10A 62.83(14) . . . . ? C3A Fe1 C9A C10A 103.14(11) . . . . ? C6A Fe1 C9A C10A -37.72(10) . . . . ? C7A Fe1 C9A C10A -81.58(11) . . . . ? C8A Fe1 C9A C10A -119.25(15) . . . . ? C5A Fe1 C9A C10A -175.67(11) . . . . ? C4A Fe1 C9A C10A 146.83(11) . . . . ? C2A Fe1 C9A C8A -177.92(10) . . . . ? C3A Fe1 C9A C8A -137.61(11) . . . . ? C6A Fe1 C9A C8A 81.53(11) . . . . ? C7A Fe1 C9A C8A 37.67(10) . . . . ? C10A Fe1 C9A C8A 119.25(15) . . . . ? C5A Fe1 C9A C8A -56.42(16) . . . . ? C4A Fe1 C9A C8A -93.92(12) . . . . ? C10A C9A C8A C7A -0.09(19) . . . . ? Fe1 C9A C8A C7A -59.33(12) . . . . ? C10A C9A C8A Fe1 59.24(12) . . . . ? C3A Fe1 C8A C7A -175.77(10) . . . . ? C6A Fe1 C8A C7A 37.76(10) . . . . ? C10A Fe1 C8A C7A 81.71(11) . . . . ? C5A Fe1 C8A C7A -92.35(10) . . . . ? C9A Fe1 C8A C7A 119.15(15) . . . . ? C1A Fe1 C8A C7A -53.61(15) . . . . ? C4A Fe1 C8A C7A -136.38(10) . . . . ? C3A Fe1 C8A C9A 65.08(14) . . . . ? C6A Fe1 C8A C9A -81.39(12) . . . . ? C7A Fe1 C8A C9A -119.15(15) . . . . ? C10A Fe1 C8A C9A -37.44(11) . . . . ? C5A Fe1 C8A C9A 148.50(10) . . . . ? C1A Fe1 C8A C9A -172.75(10) . . . . ? C4A Fe1 C8A C9A 104.48(11) . . . . ? C10A C6A C7A C8A 0.16(19) . . . . ? Fe1 C6A C7A C8A 59.59(11) . . . . ? C10A C6A C7A Fe1 -59.42(11) . . . . ? C9A C8A C7A C6A -0.05(19) . . . . ? Fe1 C8A C7A C6A -59.49(11) . . . . ? C9A C8A C7A Fe1 59.44(12) . . . . ? C2A Fe1 C7A C6A -55.72(15) . . . . ? C10A Fe1 C7A C6A 37.74(10) . . . . ? C8A Fe1 C7A C6A 119.10(15) . . . . ? C5A Fe1 C7A C6A -135.96(10) . . . . ? C9A Fe1 C7A C6A 81.26(11) . . . . ? C1A Fe1 C7A C6A -92.04(11) . . . . ? C4A Fe1 C7A C6A -174.06(10) . . . . ? C2A Fe1 C7A C8A -174.81(11) . . . . ? C6A Fe1 C7A C8A -119.10(15) . . . . ? C10A Fe1 C7A C8A -81.35(11) . . . . ? C5A Fe1 C7A C8A 104.94(10) . . . . ? C9A Fe1 C7A C8A -37.84(11) . . . . ? C1A Fe1 C7A C8A 148.86(10) . . . . ? C4A Fe1 C7A C8A 66.84(13) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.222 _refine_diff_density_min -0.262 _refine_diff_density_rms 0.041 data_UH123.1 _database_code_depnum_ccdc_archive 'CCDC 668307' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common UH123 _chemical_melting_point ? _chemical_formula_moiety 'C23 H23 Fe N2, B F4 ' _chemical_formula_sum 'C23 H23 B F4 Fe N2' _chemical_formula_weight 470.09 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 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 9.8910(15) _cell_length_b 18.733(3) _cell_length_c 11.4611(19) _cell_angle_alpha 90.00 _cell_angle_beta 99.699(3) _cell_angle_gamma 90.00 _cell_volume 2093.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3327 _cell_measurement_theta_min 2.6639 _cell_measurement_theta_max 28.1651 _exptl_crystal_description cubes _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 0.768 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8311 _exptl_absorpt_correction_T_max 0.8615 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX CCD area-detector' _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 11371 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0627 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 25.68 _reflns_number_total 3958 _reflns_number_gt 2840 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; X-Seed (Atwood & Barbour, 2003; Barbour, 2001) ; _computing_publication_material ; X-Seed ; _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^)+(0.0631P)^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 3958 _refine_ls_number_parameters 281 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1217 _refine_ls_wR_factor_gt 0.1093 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.73132(4) 0.42250(2) 0.78037(4) 0.01944(16) Uani 1 1 d . . . F1 F 0.3966(3) 0.19659(12) 0.78062(19) 0.0518(7) Uani 1 1 d . . . F2 F 0.3156(2) 0.24553(11) 0.6029(2) 0.0444(6) Uani 1 1 d . . . F3 F 0.3031(3) 0.12675(11) 0.62727(19) 0.0499(6) Uani 1 1 d . . . F4 F 0.5088(2) 0.17902(13) 0.6259(2) 0.0569(7) Uani 1 1 d . . . N2 N 0.7199(3) 0.64921(14) 0.0703(2) 0.0204(6) Uani 1 1 d . . . N5 N 0.7653(2) 0.57910(14) 0.2212(2) 0.0177(5) Uani 1 1 d . . . C1 C 0.7343(3) 0.64602(17) 0.1875(3) 0.0200(7) Uani 1 1 d . . . H1 H 0.7243 0.6849 0.2386 0.024 Uiso 1 1 calc R . . C1A C 0.8743(3) 0.45988(17) 0.6857(3) 0.0190(7) Uani 1 1 d . . . C2A C 0.8933(3) 0.38541(18) 0.7106(3) 0.0201(7) Uani 1 1 d . . . H2A H 0.8907 0.3485 0.6534 0.024 Uiso 1 1 calc R . . C3 C 0.7414(3) 0.58238(17) 0.0272(3) 0.0214(7) Uani 1 1 d . . . H3 H 0.7370 0.5697 -0.0536 0.026 Uiso 1 1 calc R . . C3A C 0.9167(3) 0.37621(18) 0.8347(3) 0.0213(7) Uani 1 1 d . . . H3A H 0.9331 0.3320 0.8752 0.026 Uiso 1 1 calc R . . C4 C 0.7697(3) 0.53838(18) 0.1206(3) 0.0202(7) Uani 1 1 d . . . H4 H 0.7891 0.4888 0.1183 0.024 Uiso 1 1 calc R . . C4A C 0.9117(3) 0.44405(17) 0.8885(3) 0.0215(7) Uani 1 1 d . . . H4A H 0.9229 0.4532 0.9711 0.026 Uiso 1 1 calc R . . C5A C 0.8868(3) 0.49608(18) 0.7969(3) 0.0193(7) Uani 1 1 d . . . H5A H 0.8798 0.5461 0.8078 0.023 Uiso 1 1 calc R . . C6 C 0.7901(3) 0.55073(17) 0.3403(3) 0.0187(7) Uani 1 1 d . . . C6A C 0.5415(3) 0.4366(2) 0.6817(3) 0.0305(9) Uani 1 1 d . . . H6A H 0.5219 0.4579 0.6055 0.037 Uiso 1 1 calc R . . C7 C 0.8270(3) 0.59531(17) 0.4360(3) 0.0195(7) Uani 1 1 d . . . H7 H 0.8348 0.6453 0.4250 0.023 Uiso 1 1 calc R . . C7A C 0.5515(3) 0.4731(2) 0.7913(3) 0.0266(8) Uani 1 1 d . . . H7A H 0.5401 0.5229 0.8015 0.032 Uiso 1 1 calc R . . C8 C 0.8527(3) 0.56586(17) 0.5493(3) 0.0221(7) Uani 1 1 d . . . H8 H 0.8775 0.5963 0.6158 0.027 Uiso 1 1 calc R . . C8A C 0.5815(3) 0.42191(19) 0.8825(3) 0.0262(8) Uani 1 1 d . . . H8A H 0.5935 0.4313 0.9651 0.031 Uiso 1 1 calc R . . C9 C 0.8426(3) 0.49232(17) 0.5667(3) 0.0176(7) Uani 1 1 d . . . C9A C 0.5908(3) 0.3541(2) 0.8297(3) 0.0303(9) Uani 1 1 d . . . H9A H 0.6104 0.3101 0.8704 0.036 Uiso 1 1 calc R . . C10 C 0.8043(3) 0.44968(18) 0.4677(3) 0.0228(7) Uani 1 1 d . . . H10 H 0.7963 0.3996 0.4776 0.027 Uiso 1 1 calc R . . C10A C 0.5655(3) 0.3637(2) 0.7051(3) 0.0334(9) Uani 1 1 d . . . H10A H 0.5649 0.3271 0.6475 0.040 Uiso 1 1 calc R . . C11 C 0.7776(3) 0.47824(17) 0.3553(3) 0.0224(7) Uani 1 1 d . . . H11 H 0.7507 0.4481 0.2887 0.027 Uiso 1 1 calc R . . C12 C 0.6858(4) 0.71310(18) -0.0054(3) 0.0263(8) Uani 1 1 d . . . H12A H 0.7695 0.7306 -0.0329 0.032 Uiso 1 1 calc R . . H12B H 0.6521 0.7515 0.0416 0.032 Uiso 1 1 calc R . . C13 C 0.5784(4) 0.69610(19) -0.1102(3) 0.0382(10) Uani 1 1 d . . . H13 H 0.4861 0.6895 -0.0991 0.046 Uiso 1 1 calc R . . C14 C 0.6096(6) 0.6899(2) -0.2205(4) 0.0617(15) Uani 1 1 d . . . H14 H 0.7020 0.6981 -0.2295 0.074 Uiso 1 1 calc R . . C15 C 0.5107(7) 0.6713(3) -0.3279(5) 0.094(2) Uani 1 1 d . . . H15A H 0.5354 0.6251 -0.3583 0.141 Uiso 1 1 calc R . . H15B H 0.5129 0.7081 -0.3884 0.141 Uiso 1 1 calc R . . H15C H 0.4182 0.6685 -0.3082 0.141 Uiso 1 1 calc R . . B1 B 0.3803(5) 0.1866(2) 0.6590(3) 0.0280(9) 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 0.0161(2) 0.0226(3) 0.0195(3) -0.0002(2) 0.00282(18) -0.0033(2) F1 0.0885(19) 0.0367(14) 0.0281(13) -0.0077(10) 0.0039(12) 0.0002(13) F2 0.0590(15) 0.0235(12) 0.0466(15) 0.0004(10) -0.0029(11) 0.0051(11) F3 0.0849(18) 0.0282(13) 0.0360(14) -0.0042(10) 0.0082(12) -0.0156(13) F4 0.0493(15) 0.0610(17) 0.0615(18) -0.0101(13) 0.0128(12) 0.0103(13) N2 0.0211(14) 0.0209(15) 0.0197(15) 0.0030(11) 0.0049(11) -0.0001(12) N5 0.0145(12) 0.0205(14) 0.0177(13) -0.0012(12) 0.0014(10) -0.0009(12) C1 0.0193(17) 0.0192(18) 0.0215(18) -0.0010(13) 0.0039(13) -0.0031(14) C1A 0.0150(16) 0.0235(19) 0.0190(17) -0.0011(14) 0.0048(13) -0.0028(14) C2A 0.0179(16) 0.0212(19) 0.0211(18) -0.0027(14) 0.0029(13) 0.0022(14) C3 0.0202(16) 0.0239(18) 0.0203(17) -0.0008(14) 0.0040(13) 0.0033(15) C3A 0.0198(17) 0.0212(18) 0.0224(18) 0.0067(14) 0.0023(14) 0.0000(14) C4 0.0200(17) 0.0225(19) 0.0185(18) -0.0035(14) 0.0039(13) 0.0029(14) C4A 0.0144(16) 0.031(2) 0.0189(18) -0.0005(14) 0.0014(13) -0.0051(14) C5A 0.0150(16) 0.0215(18) 0.0212(18) -0.0025(13) 0.0025(13) -0.0029(13) C6 0.0124(15) 0.0225(18) 0.0205(18) 0.0029(14) 0.0008(13) 0.0043(13) C6A 0.0133(17) 0.052(3) 0.0239(19) 0.0031(17) -0.0020(14) -0.0014(16) C7 0.0235(17) 0.0139(17) 0.0215(18) 0.0014(13) 0.0050(14) -0.0012(13) C7A 0.0136(16) 0.031(2) 0.035(2) -0.0005(16) 0.0038(14) -0.0015(15) C8 0.0242(17) 0.0206(19) 0.0214(18) -0.0033(13) 0.0031(14) 0.0002(14) C8A 0.0158(16) 0.037(2) 0.0270(19) -0.0017(17) 0.0081(14) -0.0045(16) C9 0.0125(15) 0.0226(18) 0.0182(17) -0.0009(13) 0.0040(12) 0.0010(13) C9A 0.0223(18) 0.030(2) 0.040(2) 0.0050(17) 0.0088(16) -0.0082(16) C10 0.0248(18) 0.0161(17) 0.0266(19) -0.0014(14) 0.0021(14) -0.0013(14) C10A 0.0200(18) 0.042(2) 0.039(2) -0.0125(18) 0.0056(16) -0.0153(17) C11 0.0227(17) 0.0238(19) 0.0192(18) -0.0018(14) -0.0004(14) 0.0002(15) C12 0.037(2) 0.0180(18) 0.0240(19) 0.0068(14) 0.0043(15) -0.0005(15) C13 0.047(2) 0.024(2) 0.037(2) 0.0103(17) -0.0096(19) -0.0054(18) C14 0.106(4) 0.026(2) 0.038(3) 0.0092(19) -0.031(3) -0.012(2) C15 0.163(6) 0.045(3) 0.054(3) 0.016(2) -0.039(4) -0.034(4) B1 0.048(3) 0.014(2) 0.020(2) -0.0019(16) 0.0025(19) -0.0022(19) _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 C3A 2.029(3) . ? Fe1 C2A 2.030(3) . ? Fe1 C4A 2.034(3) . ? Fe1 C7A 2.038(3) . ? Fe1 C8A 2.037(3) . ? Fe1 C6A 2.039(3) . ? Fe1 C9A 2.040(3) . ? Fe1 C10A 2.043(3) . ? Fe1 C1A 2.046(3) . ? Fe1 C5A 2.050(3) . ? F1 B1 1.388(4) . ? F2 B1 1.379(4) . ? F3 B1 1.371(4) . ? F4 B1 1.394(5) . ? N2 C1 1.327(4) . ? N2 C3 1.376(4) . ? N2 C12 1.484(4) . ? N5 C1 1.332(4) . ? N5 C4 1.390(4) . ? N5 C6 1.446(4) . ? C1 H1 0.9500 . ? C1A C2A 1.430(4) . ? C1A C5A 1.431(4) . ? C1A C9 1.477(4) . ? C2A C3A 1.412(4) . ? C2A H2A 0.9500 . ? C3 C4 1.343(4) . ? C3 H3 0.9500 . ? C3A C4A 1.417(4) . ? C3A H3A 0.9500 . ? C4 H4 0.9500 . ? C4A C5A 1.423(4) . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? C6 C11 1.377(4) . ? C6 C7 1.378(4) . ? C6A C10A 1.406(5) . ? C6A C7A 1.418(5) . ? C6A H6A 0.9500 . ? C7 C8 1.394(4) . ? C7 H7 0.9500 . ? C7A C8A 1.413(5) . ? C7A H7A 0.9500 . ? C8 C9 1.398(4) . ? C8 H8 0.9500 . ? C8A C9A 1.417(5) . ? C8A H8A 0.9500 . ? C9 C10 1.387(4) . ? C9A C10A 1.419(5) . ? C9A H9A 0.9500 . ? C10 C11 1.379(4) . ? C10 H10 0.9500 . ? C10A H10A 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.498(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.356(6) . ? C13 H13 0.9500 . ? C14 C15 1.479(6) . ? C14 H14 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 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 C3A Fe1 C2A 40.72(12) . . ? C3A Fe1 C4A 40.84(13) . . ? C2A Fe1 C4A 68.81(13) . . ? C3A Fe1 C7A 158.90(14) . . ? C2A Fe1 C7A 159.78(14) . . ? C4A Fe1 C7A 123.72(14) . . ? C3A Fe1 C8A 121.91(13) . . ? C2A Fe1 C8A 157.40(14) . . ? C4A Fe1 C8A 107.39(13) . . ? C7A Fe1 C8A 40.58(14) . . ? C3A Fe1 C6A 157.76(14) . . ? C2A Fe1 C6A 122.69(14) . . ? C4A Fe1 C6A 160.60(14) . . ? C7A Fe1 C6A 40.72(14) . . ? C8A Fe1 C6A 68.19(14) . . ? C3A Fe1 C9A 105.61(14) . . ? C2A Fe1 C9A 120.93(15) . . ? C4A Fe1 C9A 121.63(14) . . ? C7A Fe1 C9A 68.46(14) . . ? C8A Fe1 C9A 40.69(14) . . ? C6A Fe1 C9A 68.20(15) . . ? C3A Fe1 C10A 121.25(15) . . ? C2A Fe1 C10A 106.25(14) . . ? C4A Fe1 C10A 157.50(15) . . ? C7A Fe1 C10A 68.28(15) . . ? C8A Fe1 C10A 68.27(14) . . ? C6A Fe1 C10A 40.28(14) . . ? C9A Fe1 C10A 40.69(14) . . ? C3A Fe1 C1A 68.86(12) . . ? C2A Fe1 C1A 41.08(12) . . ? C4A Fe1 C1A 69.01(13) . . ? C7A Fe1 C1A 124.18(14) . . ? C8A Fe1 C1A 160.28(14) . . ? C6A Fe1 C1A 108.39(13) . . ? C9A Fe1 C1A 157.90(14) . . ? C10A Fe1 C1A 122.57(14) . . ? C3A Fe1 C5A 68.53(13) . . ? C2A Fe1 C5A 68.72(13) . . ? C4A Fe1 C5A 40.79(12) . . ? C7A Fe1 C5A 109.29(14) . . ? C8A Fe1 C5A 123.87(13) . . ? C6A Fe1 C5A 124.77(14) . . ? C9A Fe1 C5A 158.84(14) . . ? C10A Fe1 C5A 159.78(14) . . ? C1A Fe1 C5A 40.90(12) . . ? C1 N2 C3 109.0(3) . . ? C1 N2 C12 127.1(3) . . ? C3 N2 C12 123.9(3) . . ? C1 N5 C4 108.3(3) . . ? C1 N5 C6 127.9(3) . . ? C4 N5 C6 123.9(3) . . ? N2 C1 N5 108.4(3) . . ? N2 C1 H1 125.8 . . ? N5 C1 H1 125.8 . . ? C2A C1A C5A 107.2(3) . . ? C2A C1A C9 125.9(3) . . ? C5A C1A C9 126.9(3) . . ? C2A C1A Fe1 68.89(17) . . ? C5A C1A Fe1 69.72(17) . . ? C9 C1A Fe1 124.9(2) . . ? C3A C2A C1A 108.3(3) . . ? C3A C2A Fe1 69.59(18) . . ? C1A C2A Fe1 70.03(17) . . ? C3A C2A H2A 125.9 . . ? C1A C2A H2A 125.9 . . ? Fe1 C2A H2A 126.1 . . ? C4 C3 N2 107.2(3) . . ? C4 C3 H3 126.4 . . ? N2 C3 H3 126.4 . . ? C4A C3A C2A 108.5(3) . . ? C4A C3A Fe1 69.76(18) . . ? C2A C3A Fe1 69.69(18) . . ? C4A C3A H3A 125.8 . . ? C2A C3A H3A 125.8 . . ? Fe1 C3A H3A 126.4 . . ? C3 C4 N5 107.0(3) . . ? C3 C4 H4 126.5 . . ? N5 C4 H4 126.5 . . ? C3A C4A C5A 107.9(3) . . ? C3A C4A Fe1 69.40(18) . . ? C5A C4A Fe1 70.22(17) . . ? C3A C4A H4A 126.1 . . ? C5A C4A H4A 126.1 . . ? Fe1 C4A H4A 125.9 . . ? C4A C5A C1A 108.1(3) . . ? C4A C5A Fe1 68.99(17) . . ? C1A C5A Fe1 69.38(17) . . ? C4A C5A H5A 125.9 . . ? C1A C5A H5A 125.9 . . ? Fe1 C5A H5A 127.3 . . ? C11 C6 C7 121.0(3) . . ? C11 C6 N5 118.4(3) . . ? C7 C6 N5 120.6(3) . . ? C10A C6A C7A 108.4(3) . . ? C10A C6A Fe1 69.99(19) . . ? C7A C6A Fe1 69.59(18) . . ? C10A C6A H6A 125.8 . . ? C7A C6A H6A 125.8 . . ? Fe1 C6A H6A 126.2 . . ? C6 C7 C8 118.9(3) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C8A C7A C6A 107.6(3) . . ? C8A C7A Fe1 69.69(18) . . ? C6A C7A Fe1 69.69(19) . . ? C8A C7A H7A 126.2 . . ? C6A C7A H7A 126.2 . . ? Fe1 C7A H7A 126.0 . . ? C7 C8 C9 121.1(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C7A C8A C9A 108.3(3) . . ? C7A C8A Fe1 69.74(18) . . ? C9A C8A Fe1 69.75(19) . . ? C7A C8A H8A 125.9 . . ? C9A C8A H8A 125.9 . . ? Fe1 C8A H8A 126.2 . . ? C10 C9 C8 117.8(3) . . ? C10 C9 C1A 120.3(3) . . ? C8 C9 C1A 121.9(3) . . ? C8A C9A C10A 107.6(3) . . ? C8A C9A Fe1 69.56(19) . . ? C10A C9A Fe1 69.77(19) . . ? C8A C9A H9A 126.2 . . ? C10A C9A H9A 126.2 . . ? Fe1 C9A H9A 126.1 . . ? C11 C10 C9 121.6(3) . . ? C11 C10 H10 119.2 . . ? C9 C10 H10 119.2 . . ? C6A C10A C9A 108.1(3) . . ? C6A C10A Fe1 69.73(19) . . ? C9A C10A Fe1 69.55(19) . . ? C6A C10A H10A 125.9 . . ? C9A C10A H10A 125.9 . . ? Fe1 C10A H10A 126.3 . . ? C6 C11 C10 119.5(3) . . ? C6 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? N2 C12 C13 111.0(3) . . ? N2 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? N2 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C14 C13 C12 121.6(4) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C13 C14 C15 125.0(6) . . ? C13 C14 H14 117.5 . . ? C15 C14 H14 117.5 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? F3 B1 F2 109.7(3) . . ? F3 B1 F1 110.0(3) . . ? F2 B1 F1 109.1(3) . . ? F3 B1 F4 109.7(3) . . ? F2 B1 F4 109.1(3) . . ? F1 B1 F4 109.3(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 C3 N2 C1 N5 0.4(3) . . . . ? C12 N2 C1 N5 -179.9(3) . . . . ? C4 N5 C1 N2 -0.4(3) . . . . ? C6 N5 C1 N2 -180.0(3) . . . . ? C3A Fe1 C1A C2A 37.53(18) . . . . ? C4A Fe1 C1A C2A 81.4(2) . . . . ? C7A Fe1 C1A C2A -161.29(19) . . . . ? C8A Fe1 C1A C2A 164.4(4) . . . . ? C6A Fe1 C1A C2A -119.0(2) . . . . ? C9A Fe1 C1A C2A -41.8(4) . . . . ? C10A Fe1 C1A C2A -76.9(2) . . . . ? C5A Fe1 C1A C2A 118.7(3) . . . . ? C3A Fe1 C1A C5A -81.2(2) . . . . ? C2A Fe1 C1A C5A -118.7(3) . . . . ? C4A Fe1 C1A C5A -37.29(18) . . . . ? C7A Fe1 C1A C5A 80.0(2) . . . . ? C8A Fe1 C1A C5A 45.7(5) . . . . ? C6A Fe1 C1A C5A 122.3(2) . . . . ? C9A Fe1 C1A C5A -160.5(3) . . . . ? C10A Fe1 C1A C5A 164.4(2) . . . . ? C3A Fe1 C1A C9 157.3(3) . . . . ? C2A Fe1 C1A C9 119.8(3) . . . . ? C4A Fe1 C1A C9 -158.8(3) . . . . ? C7A Fe1 C1A C9 -41.5(3) . . . . ? C8A Fe1 C1A C9 -75.8(5) . . . . ? C6A Fe1 C1A C9 0.8(3) . . . . ? C9A Fe1 C1A C9 78.0(5) . . . . ? C10A Fe1 C1A C9 42.9(3) . . . . ? C5A Fe1 C1A C9 -121.5(4) . . . . ? C5A C1A C2A C3A 0.2(3) . . . . ? C9 C1A C2A C3A -177.8(3) . . . . ? Fe1 C1A C2A C3A -59.3(2) . . . . ? C5A C1A C2A Fe1 59.4(2) . . . . ? C9 C1A C2A Fe1 -118.6(3) . . . . ? C4A Fe1 C2A C3A 37.49(19) . . . . ? C7A Fe1 C2A C3A 169.6(4) . . . . ? C8A Fe1 C2A C3A -47.0(4) . . . . ? C6A Fe1 C2A C3A -160.1(2) . . . . ? C9A Fe1 C2A C3A -77.6(2) . . . . ? C10A Fe1 C2A C3A -119.3(2) . . . . ? C1A Fe1 C2A C3A 119.4(3) . . . . ? C5A Fe1 C2A C3A 81.4(2) . . . . ? C3A Fe1 C2A C1A -119.4(3) . . . . ? C4A Fe1 C2A C1A -81.95(19) . . . . ? C7A Fe1 C2A C1A 50.1(5) . . . . ? C8A Fe1 C2A C1A -166.4(3) . . . . ? C6A Fe1 C2A C1A 80.5(2) . . . . ? C9A Fe1 C2A C1A 163.00(19) . . . . ? C10A Fe1 C2A C1A 121.3(2) . . . . ? C5A Fe1 C2A C1A -38.04(18) . . . . ? C1 N2 C3 C4 -0.2(4) . . . . ? C12 N2 C3 C4 180.0(3) . . . . ? C1A C2A C3A C4A 0.4(3) . . . . ? Fe1 C2A C3A C4A -59.2(2) . . . . ? C1A C2A C3A Fe1 59.6(2) . . . . ? C2A Fe1 C3A C4A 119.8(3) . . . . ? C7A Fe1 C3A C4A -50.2(4) . . . . ? C8A Fe1 C3A C4A -79.5(2) . . . . ? C6A Fe1 C3A C4A 169.0(3) . . . . ? C9A Fe1 C3A C4A -120.6(2) . . . . ? C10A Fe1 C3A C4A -161.92(19) . . . . ? C1A Fe1 C3A C4A 82.0(2) . . . . ? C5A Fe1 C3A C4A 37.90(18) . . . . ? C4A Fe1 C3A C2A -119.8(3) . . . . ? C7A Fe1 C3A C2A -170.0(3) . . . . ? C8A Fe1 C3A C2A 160.7(2) . . . . ? C6A Fe1 C3A C2A 49.2(4) . . . . ? C9A Fe1 C3A C2A 119.6(2) . . . . ? C10A Fe1 C3A C2A 78.3(2) . . . . ? C1A Fe1 C3A C2A -37.85(19) . . . . ? C5A Fe1 C3A C2A -81.9(2) . . . . ? N2 C3 C4 N5 0.0(3) . . . . ? C1 N5 C4 C3 0.2(3) . . . . ? C6 N5 C4 C3 179.9(3) . . . . ? C2A C3A C4A C5A -0.8(3) . . . . ? Fe1 C3A C4A C5A -59.9(2) . . . . ? C2A C3A C4A Fe1 59.1(2) . . . . ? C2A Fe1 C4A C3A -37.39(18) . . . . ? C7A Fe1 C4A C3A 160.58(19) . . . . ? C8A Fe1 C4A C3A 118.99(19) . . . . ? C6A Fe1 C4A C3A -167.4(4) . . . . ? C9A Fe1 C4A C3A 76.7(2) . . . . ? C10A Fe1 C4A C3A 43.9(4) . . . . ? C1A Fe1 C4A C3A -81.56(19) . . . . ? C5A Fe1 C4A C3A -118.9(3) . . . . ? C3A Fe1 C4A C5A 118.9(3) . . . . ? C2A Fe1 C4A C5A 81.6(2) . . . . ? C7A Fe1 C4A C5A -80.5(2) . . . . ? C8A Fe1 C4A C5A -122.1(2) . . . . ? C6A Fe1 C4A C5A -48.5(5) . . . . ? C9A Fe1 C4A C5A -164.31(19) . . . . ? C10A Fe1 C4A C5A 162.9(3) . . . . ? C1A Fe1 C4A C5A 37.39(18) . . . . ? C3A C4A C5A C1A 0.9(3) . . . . ? Fe1 C4A C5A C1A -58.5(2) . . . . ? C3A C4A C5A Fe1 59.4(2) . . . . ? C2A C1A C5A C4A -0.7(3) . . . . ? C9 C1A C5A C4A 177.3(3) . . . . ? Fe1 C1A C5A C4A 58.3(2) . . . . ? C2A C1A C5A Fe1 -58.9(2) . . . . ? C9 C1A C5A Fe1 119.0(3) . . . . ? C3A Fe1 C5A C4A -37.94(19) . . . . ? C2A Fe1 C5A C4A -81.8(2) . . . . ? C7A Fe1 C5A C4A 119.6(2) . . . . ? C8A Fe1 C5A C4A 76.9(2) . . . . ? C6A Fe1 C5A C4A 162.4(2) . . . . ? C9A Fe1 C5A C4A 39.6(4) . . . . ? C10A Fe1 C5A C4A -161.0(4) . . . . ? C1A Fe1 C5A C4A -120.0(3) . . . . ? C3A Fe1 C5A C1A 82.1(2) . . . . ? C2A Fe1 C5A C1A 38.20(18) . . . . ? C4A Fe1 C5A C1A 120.0(3) . . . . ? C7A Fe1 C5A C1A -120.33(19) . . . . ? C8A Fe1 C5A C1A -163.08(19) . . . . ? C6A Fe1 C5A C1A -77.6(2) . . . . ? C9A Fe1 C5A C1A 159.7(3) . . . . ? C10A Fe1 C5A C1A -40.9(5) . . . . ? C1 N5 C6 C11 159.7(3) . . . . ? C4 N5 C6 C11 -19.9(4) . . . . ? C1 N5 C6 C7 -21.1(4) . . . . ? C4 N5 C6 C7 159.3(3) . . . . ? C3A Fe1 C6A C10A 40.0(5) . . . . ? C2A Fe1 C6A C10A 75.9(2) . . . . ? C4A Fe1 C6A C10A -162.1(4) . . . . ? C7A Fe1 C6A C10A -119.6(3) . . . . ? C8A Fe1 C6A C10A -81.7(2) . . . . ? C9A Fe1 C6A C10A -37.7(2) . . . . ? C1A Fe1 C6A C10A 119.0(2) . . . . ? C5A Fe1 C6A C10A 161.4(2) . . . . ? C3A Fe1 C6A C7A 159.6(3) . . . . ? C2A Fe1 C6A C7A -164.5(2) . . . . ? C4A Fe1 C6A C7A -42.5(5) . . . . ? C8A Fe1 C6A C7A 37.9(2) . . . . ? C9A Fe1 C6A C7A 81.9(2) . . . . ? C10A Fe1 C6A C7A 119.6(3) . . . . ? C1A Fe1 C6A C7A -121.4(2) . . . . ? C5A Fe1 C6A C7A -79.0(2) . . . . ? C11 C6 C7 C8 0.4(5) . . . . ? N5 C6 C7 C8 -178.8(3) . . . . ? C10A C6A C7A C8A -0.2(4) . . . . ? Fe1 C6A C7A C8A -59.6(2) . . . . ? C10A C6A C7A Fe1 59.4(2) . . . . ? C3A Fe1 C7A C8A -39.7(5) . . . . ? C2A Fe1 C7A C8A 159.4(4) . . . . ? C4A Fe1 C7A C8A -76.9(2) . . . . ? C6A Fe1 C7A C8A 118.8(3) . . . . ? C9A Fe1 C7A C8A 37.6(2) . . . . ? C10A Fe1 C7A C8A 81.5(2) . . . . ? C1A Fe1 C7A C8A -163.02(19) . . . . ? C5A Fe1 C7A C8A -119.9(2) . . . . ? C3A Fe1 C7A C6A -158.5(3) . . . . ? C2A Fe1 C7A C6A 40.6(5) . . . . ? C4A Fe1 C7A C6A 164.3(2) . . . . ? C8A Fe1 C7A C6A -118.8(3) . . . . ? C9A Fe1 C7A C6A -81.2(2) . . . . ? C10A Fe1 C7A C6A -37.3(2) . . . . ? C1A Fe1 C7A C6A 78.2(2) . . . . ? C5A Fe1 C7A C6A 121.3(2) . . . . ? C6 C7 C8 C9 0.5(5) . . . . ? C6A C7A C8A C9A 0.3(3) . . . . ? Fe1 C7A C8A C9A -59.3(2) . . . . ? C6A C7A C8A Fe1 59.6(2) . . . . ? C3A Fe1 C8A C7A 164.3(2) . . . . ? C2A Fe1 C8A C7A -161.6(3) . . . . ? C4A Fe1 C8A C7A 121.9(2) . . . . ? C6A Fe1 C8A C7A -38.0(2) . . . . ? C9A Fe1 C8A C7A -119.5(3) . . . . ? C10A Fe1 C8A C7A -81.5(2) . . . . ? C1A Fe1 C8A C7A 45.7(5) . . . . ? C5A Fe1 C8A C7A 80.1(2) . . . . ? C3A Fe1 C8A C9A -76.2(2) . . . . ? C2A Fe1 C8A C9A -42.1(4) . . . . ? C4A Fe1 C8A C9A -118.6(2) . . . . ? C7A Fe1 C8A C9A 119.5(3) . . . . ? C6A Fe1 C8A C9A 81.5(2) . . . . ? C10A Fe1 C8A C9A 37.9(2) . . . . ? C1A Fe1 C8A C9A 165.2(3) . . . . ? C5A Fe1 C8A C9A -160.4(2) . . . . ? C7 C8 C9 C10 -0.9(5) . . . . ? C7 C8 C9 C1A 177.8(3) . . . . ? C2A C1A C9 C10 11.7(5) . . . . ? C5A C1A C9 C10 -165.9(3) . . . . ? Fe1 C1A C9 C10 -76.1(4) . . . . ? C2A C1A C9 C8 -166.9(3) . . . . ? C5A C1A C9 C8 15.5(5) . . . . ? Fe1 C1A C9 C8 105.3(3) . . . . ? C7A C8A C9A C10A -0.3(4) . . . . ? Fe1 C8A C9A C10A -59.6(2) . . . . ? C7A C8A C9A Fe1 59.3(2) . . . . ? C3A Fe1 C9A C8A 121.1(2) . . . . ? C2A Fe1 C9A C8A 162.53(19) . . . . ? C4A Fe1 C9A C8A 79.8(2) . . . . ? C7A Fe1 C9A C8A -37.5(2) . . . . ? C6A Fe1 C9A C8A -81.5(2) . . . . ? C10A Fe1 C9A C8A -118.8(3) . . . . ? C1A Fe1 C9A C8A -166.8(3) . . . . ? C5A Fe1 C9A C8A 50.5(5) . . . . ? C3A Fe1 C9A C10A -120.1(2) . . . . ? C2A Fe1 C9A C10A -78.7(2) . . . . ? C4A Fe1 C9A C10A -161.4(2) . . . . ? C7A Fe1 C9A C10A 81.3(2) . . . . ? C8A Fe1 C9A C10A 118.8(3) . . . . ? C6A Fe1 C9A C10A 37.3(2) . . . . ? C1A Fe1 C9A C10A -48.0(4) . . . . ? C5A Fe1 C9A C10A 169.3(3) . . . . ? C8 C9 C10 C11 0.4(5) . . . . ? C1A C9 C10 C11 -178.3(3) . . . . ? C7A C6A C10A C9A 0.0(4) . . . . ? Fe1 C6A C10A C9A 59.2(2) . . . . ? C7A C6A C10A Fe1 -59.2(2) . . . . ? C8A C9A C10A C6A 0.2(4) . . . . ? Fe1 C9A C10A C6A -59.3(2) . . . . ? C8A C9A C10A Fe1 59.5(2) . . . . ? C3A Fe1 C10A C6A -163.5(2) . . . . ? C2A Fe1 C10A C6A -121.7(2) . . . . ? C4A Fe1 C10A C6A 164.5(3) . . . . ? C7A Fe1 C10A C6A 37.6(2) . . . . ? C8A Fe1 C10A C6A 81.5(2) . . . . ? C9A Fe1 C10A C6A 119.4(3) . . . . ? C1A Fe1 C10A C6A -79.9(2) . . . . ? C5A Fe1 C10A C6A -49.3(5) . . . . ? C3A Fe1 C10A C9A 77.1(2) . . . . ? C2A Fe1 C10A C9A 118.8(2) . . . . ? C4A Fe1 C10A C9A 45.1(5) . . . . ? C7A Fe1 C10A C9A -81.8(2) . . . . ? C8A Fe1 C10A C9A -38.0(2) . . . . ? C6A Fe1 C10A C9A -119.4(3) . . . . ? C1A Fe1 C10A C9A 160.6(2) . . . . ? C5A Fe1 C10A C9A -168.8(3) . . . . ? C7 C6 C11 C10 -0.9(5) . . . . ? N5 C6 C11 C10 178.3(3) . . . . ? C9 C10 C11 C6 0.5(5) . . . . ? C1 N2 C12 C13 -135.0(3) . . . . ? C3 N2 C12 C13 44.8(4) . . . . ? N2 C12 C13 C14 -106.3(4) . . . . ? C12 C13 C14 C15 178.2(4) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C1 H1 F1 0.95 2.51 3.265(4) 136.1 3_666 C1 H1 F2 0.95 2.32 3.247(4) 164.0 3_666 C4 H4 F3 0.95 2.17 3.110(4) 170.3 4_665 C7 H7 F2 0.95 2.52 3.297(4) 139.3 3_666 C11 H11 F3 0.95 2.45 3.314(4) 151.9 4_665 C12 H12B F1 0.99 2.38 3.297(4) 154.0 3_666 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.534 _refine_diff_density_min -0.268 _refine_diff_density_rms 0.082 data_UH124 _database_code_depnum_ccdc_archive 'CCDC 668308' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common UH124 _chemical_melting_point ? _chemical_formula_moiety 'C46 H44 Au Fe2 N4, B F4, 2(C H2 Cl2)' _chemical_formula_sum 'C48 H48 Au B Cl4 F4 Fe2 N4' _chemical_formula_weight 1218.18 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' Au Au -2.0133 8.8022 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' _symmetry_space_group_name_Hall '-R 3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 22.0699(16) _cell_length_b 22.0699(16) _cell_length_c 25.746(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 10860(2) _cell_formula_units_Z 9 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4426 _cell_measurement_theta_min 2.273 _cell_measurement_theta_max 22.2675 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5436 _exptl_absorpt_coefficient_mu 3.900 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5093 _exptl_absorpt_correction_T_max 0.557 _exptl_absorpt_process_details 'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Bruker APEX CCD area-detector' _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 16730 _diffrn_reflns_av_R_equivalents 0.0654 _diffrn_reflns_av_sigmaI/netI 0.0873 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.69 _reflns_number_total 4472 _reflns_number_gt 2748 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; X-Seed (Atwood & Barbour, 2003; Barbour, 2001) ; _computing_publication_material ; X-Seed ; _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^)+(0.0790P)^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 4472 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0929 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1411 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 0.922 _refine_ls_restrained_S_all 0.922 _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 Au1 Au 0.1667 0.3333 0.3333 0.04100(18) Uani 1 2 d S . . Fe1 Fe 0.21032(7) 0.32344(7) 0.65447(5) 0.0521(4) Uani 1 1 d . . . N2 N 0.1184(3) 0.1817(4) 0.3135(3) 0.0492(17) Uani 1 1 d . . . N5 N 0.1272(3) 0.2020(3) 0.3948(3) 0.0458(17) Uani 1 1 d . . . C1 C 0.1366(4) 0.2322(4) 0.3482(3) 0.0393(18) Uani 1 1 d . . . C3 C 0.0954(5) 0.1171(5) 0.3372(4) 0.058(2) Uani 1 1 d . . . H3 H 0.0798 0.0732 0.3207 0.069 Uiso 1 1 calc R . . C4 C 0.1003(5) 0.1304(5) 0.3886(4) 0.061(3) Uani 1 1 d . . . H4 H 0.0878 0.0970 0.4157 0.073 Uiso 1 1 calc R . . C6 C 0.1394(4) 0.2371(4) 0.4433(3) 0.046(2) Uani 1 1 d . . . C7 C 0.2025(4) 0.2970(4) 0.4537(3) 0.046(2) Uani 1 1 d . . . H7 H 0.2387 0.3151 0.4285 0.055 Uiso 1 1 calc R . . C8 C 0.2122(5) 0.3292(5) 0.4994(4) 0.054(2) Uani 1 1 d . . . H8 H 0.2557 0.3704 0.5056 0.065 Uiso 1 1 calc R . . C9 C 0.1615(5) 0.3056(5) 0.5383(4) 0.054(2) Uani 1 1 d . . . C10 C 0.1008(6) 0.2459(5) 0.5269(4) 0.065(3) Uani 1 1 d . . . H10 H 0.0651 0.2268 0.5525 0.078 Uiso 1 1 calc R . . C1A C 0.1718(6) 0.3419(6) 0.5886(4) 0.068(3) Uani 1 1 d . . . C2A C 0.1237(8) 0.3234(8) 0.6286(5) 0.097(4) Uani 1 1 d . . . H2A H 0.0776 0.2843 0.6281 0.117 Uiso 1 1 calc R . . C3A C 0.1524(10) 0.3696(10) 0.6689(6) 0.109(5) Uani 1 1 d . . . H3A H 0.1296 0.3682 0.7006 0.131 Uiso 1 1 calc R . . C4A C 0.2194(12) 0.4181(8) 0.6557(6) 0.114(6) Uani 1 1 d . . . H4A H 0.2512 0.4559 0.6769 0.137 Uiso 1 1 calc R . . C5A C 0.2341(8) 0.4027(6) 0.6040(4) 0.090(4) Uani 1 1 d . . . H5A H 0.2763 0.4278 0.5847 0.108 Uiso 1 1 calc R . . C6A C 0.2350(6) 0.2483(6) 0.6391(4) 0.067(3) Uani 1 1 d . . . H6A H 0.2299 0.2271 0.6060 0.080 Uiso 1 1 calc R . . C7A C 0.1838(6) 0.2261(6) 0.6792(6) 0.094(4) Uani 1 1 d . . . H7A H 0.1383 0.1861 0.6784 0.113 Uiso 1 1 calc R . . C8A C 0.2132(6) 0.2743(7) 0.7200(4) 0.078(3) Uani 1 1 d . . . H8A H 0.1906 0.2735 0.7516 0.093 Uiso 1 1 calc R . . C9A C 0.2798(5) 0.3222(6) 0.7063(4) 0.069(3) Uani 1 1 d . . . H9A H 0.3123 0.3607 0.7268 0.082 Uiso 1 1 calc R . . C10A C 0.2915(5) 0.3048(6) 0.6573(4) 0.067(3) Uani 1 1 d . . . H10A H 0.3344 0.3299 0.6390 0.080 Uiso 1 1 calc R . . C11 C 0.0890(5) 0.2125(5) 0.4808(4) 0.060(3) Uani 1 1 d . . . H11 H 0.0452 0.1717 0.4745 0.073 Uiso 1 1 calc R . . C12 C 0.1218(6) 0.1925(5) 0.2577(4) 0.074(3) Uani 1 1 d . . . H12A H 0.1168 0.2337 0.2498 0.089 Uiso 1 1 calc R . . H12B H 0.0829 0.1511 0.2407 0.089 Uiso 1 1 calc R . . C13 C 0.1892(7) 0.2040(7) 0.2370(5) 0.094(4) Uani 1 1 d . . . H13 H 0.1987 0.1666 0.2396 0.112 Uiso 1 1 calc R . . C14 C 0.2346(8) 0.2597(9) 0.2162(5) 0.128(6) Uani 1 1 d . . . H14 H 0.2252 0.2972 0.2177 0.153 Uiso 1 1 calc R . . C15 C 0.2966(8) 0.2753(10) 0.1913(5) 0.152(7) Uani 1 1 d . . . H15A H 0.3330 0.3229 0.2004 0.228 Uiso 1 1 calc R . . H15B H 0.2893 0.2718 0.1537 0.228 Uiso 1 1 calc R . . H15C H 0.3112 0.2420 0.2024 0.228 Uiso 1 1 calc R . . B1 B 0.0000 0.0000 0.2199(10) 0.061(5) Uani 1 3 d S . . F1 F -0.0233(3) 0.0445(3) 0.2379(3) 0.0812(17) Uani 1 1 d . . . F2 F 0.0000 0.0000 0.1657(5) 0.098(4) Uani 1 3 d S . . B2 B 0.0000 0.0000 0.5000 0.026(4) Uani 1 6 d S . . F3 F 0.0247(4) -0.0416(4) 0.5222(3) 0.044(2) Uani 0.50 1 d P . . F4 F 0.0000 0.0000 0.4514(7) 0.072(5) Uani 0.50 3 d SP . . C2 C 0.1490(7) 0.0752(9) 0.1255(7) 0.128(6) Uani 1 1 d . . . H2B H 0.1245 0.0625 0.1594 0.154 Uiso 1 1 calc R . . H2C H 0.1236 0.0343 0.1023 0.154 Uiso 1 1 calc R . . Cl1 Cl 0.1407(2) 0.14151(18) 0.10039(13) 0.1050(11) Uani 1 1 d . . . Cl2 Cl 0.2298(2) 0.0872(2) 0.13496(15) 0.1224(13) 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 Au1 0.0378(3) 0.0353(3) 0.0467(3) 0.0144(2) 0.0029(2) 0.0159(2) Fe1 0.0538(8) 0.0568(8) 0.0550(8) -0.0005(6) -0.0003(6) 0.0346(7) N2 0.043(4) 0.043(4) 0.055(4) 0.010(4) -0.001(3) 0.017(3) N5 0.038(4) 0.031(4) 0.065(5) 0.012(3) -0.006(3) 0.015(3) C1 0.029(4) 0.036(4) 0.044(5) 0.013(4) 0.001(3) 0.009(4) C3 0.052(6) 0.033(5) 0.082(7) 0.016(5) -0.006(5) 0.017(4) C4 0.051(6) 0.040(5) 0.089(8) 0.021(5) -0.007(5) 0.021(5) C6 0.042(5) 0.038(5) 0.057(5) 0.025(4) -0.007(4) 0.019(4) C7 0.037(5) 0.051(5) 0.052(5) 0.011(4) -0.012(4) 0.023(4) C8 0.048(5) 0.058(6) 0.067(6) 0.001(5) -0.013(5) 0.035(5) C9 0.066(7) 0.054(6) 0.056(6) 0.016(5) -0.005(5) 0.041(6) C10 0.077(7) 0.056(6) 0.058(6) 0.029(5) 0.012(5) 0.030(6) C1A 0.099(9) 0.075(8) 0.063(6) 0.000(5) -0.010(6) 0.068(7) C2A 0.108(10) 0.146(13) 0.094(9) -0.026(9) -0.008(8) 0.107(10) C3A 0.132(13) 0.155(15) 0.107(11) -0.035(11) -0.026(10) 0.122(13) C4A 0.202(19) 0.084(10) 0.093(10) -0.036(8) -0.033(11) 0.099(13) C5A 0.153(13) 0.058(7) 0.072(7) -0.003(6) -0.010(8) 0.063(8) C6A 0.085(8) 0.059(6) 0.073(7) -0.007(6) -0.021(6) 0.049(6) C7A 0.068(8) 0.050(7) 0.148(12) 0.030(8) -0.026(8) 0.018(6) C8A 0.077(8) 0.098(9) 0.053(6) 0.019(6) -0.002(6) 0.039(7) C9A 0.044(6) 0.092(8) 0.064(6) -0.006(6) -0.010(5) 0.030(6) C10A 0.051(6) 0.090(8) 0.064(6) -0.010(6) -0.007(5) 0.038(6) C11 0.058(6) 0.052(6) 0.057(6) 0.032(5) 0.002(5) 0.017(5) C12 0.085(8) 0.051(6) 0.072(7) 0.001(5) 0.000(6) 0.023(6) C13 0.091(10) 0.071(8) 0.094(9) -0.003(7) 0.023(8) 0.022(7) C14 0.096(11) 0.121(12) 0.073(8) -0.014(8) -0.013(8) -0.015(10) C15 0.087(11) 0.196(18) 0.081(10) 0.006(10) 0.013(8) 0.002(11) B1 0.044(7) 0.044(7) 0.095(17) 0.000 0.000 0.022(4) F1 0.068(4) 0.065(4) 0.119(5) -0.001(3) 0.004(3) 0.039(3) F2 0.097(6) 0.097(6) 0.098(9) 0.000 0.000 0.049(3) B2 0.022(6) 0.022(6) 0.032(12) 0.000 0.000 0.011(3) F3 0.031(5) 0.030(5) 0.070(6) -0.017(4) -0.013(4) 0.013(4) F4 0.087(9) 0.087(9) 0.041(11) 0.000 0.000 0.044(5) C2 0.084(10) 0.140(13) 0.175(15) 0.062(11) 0.027(10) 0.067(10) Cl1 0.119(3) 0.102(2) 0.109(3) 0.0167(19) 0.013(2) 0.067(2) Cl2 0.127(3) 0.168(4) 0.108(3) -0.008(2) -0.007(2) 0.101(3) _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 Au1 C1 2.021(8) . ? Au1 C1 2.021(8) 16 ? Fe1 C4A 1.998(12) . ? Fe1 C2A 2.024(12) . ? Fe1 C8A 2.024(10) . ? Fe1 C6A 2.027(10) . ? Fe1 C7A 2.027(10) . ? Fe1 C5A 2.027(11) . ? Fe1 C3A 2.028(12) . ? Fe1 C1A 2.029(10) . ? Fe1 C10A 2.031(10) . ? Fe1 C9A 2.044(9) . ? N2 C1 1.325(10) . ? N2 C3 1.392(10) . ? N2 C12 1.451(12) . ? N5 C1 1.337(9) . ? N5 C4 1.393(10) . ? N5 C6 1.423(11) . ? C3 C4 1.350(13) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C6 C11 1.363(12) . ? C6 C7 1.386(11) . ? C7 C8 1.334(12) . ? C7 H7 0.9500 . ? C8 C9 1.394(12) . ? C8 H8 0.9500 . ? C9 C10 1.360(13) . ? C9 C1A 1.479(15) . ? C10 C11 1.351(13) . ? C10 H10 0.9500 . ? C1A C2A 1.386(16) . ? C1A C5A 1.416(16) . ? C2A C3A 1.368(17) . ? C2A H2A 0.9500 . ? C3A C4A 1.37(2) . ? C3A H3A 0.9500 . ? C4A C5A 1.451(18) . ? C4A H4A 0.9500 . ? C5A H5A 0.9500 . ? C6A C10A 1.333(14) . ? C6A C7A 1.424(16) . ? C6A H6A 0.9500 . ? C7A C8A 1.402(16) . ? C7A H7A 0.9500 . ? C8A C9A 1.359(14) . ? C8A H8A 0.9500 . ? C9A C10A 1.380(13) . ? C9A H9A 0.9500 . ? C10A H10A 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.476(16) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.253(17) . ? C13 H13 0.9500 . ? C14 C15 1.39(2) . ? C14 H14 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? B1 F2 1.39(2) . ? B1 F1 1.397(10) 2 ? B1 F1 1.397(10) 3 ? B1 F1 1.397(10) . ? B2 F4 1.251(17) 10_556 ? B2 F4 1.251(17) . ? B2 F3 1.402(8) 11_556 ? B2 F3 1.402(8) 2 ? B2 F3 1.402(8) 10_556 ? B2 F3 1.402(8) . ? B2 F3 1.402(8) 3 ? B2 F3 1.402(8) 12_556 ? F3 F4 1.449(11) 10_556 ? F3 F3 1.716(13) 11_556 ? F3 F3 1.716(13) 12_556 ? F4 F3 1.449(11) 11_556 ? F4 F3 1.449(11) 10_556 ? F4 F3 1.449(11) 12_556 ? C2 Cl2 1.684(14) . ? C2 Cl1 1.691(14) . ? C2 H2B 0.9900 . ? C2 H2C 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 C1 Au1 C1 180(0) . 16 ? C4A Fe1 C2A 66.8(7) . . ? C4A Fe1 C8A 122.3(5) . . ? C2A Fe1 C8A 123.9(5) . . ? C4A Fe1 C6A 158.7(7) . . ? C2A Fe1 C6A 125.1(5) . . ? C8A Fe1 C6A 68.3(5) . . ? C4A Fe1 C7A 158.3(7) . . ? C2A Fe1 C7A 109.3(6) . . ? C8A Fe1 C7A 40.5(5) . . ? C6A Fe1 C7A 41.1(5) . . ? C4A Fe1 C5A 42.3(5) . . ? C2A Fe1 C5A 68.1(6) . . ? C8A Fe1 C5A 159.0(5) . . ? C6A Fe1 C5A 121.4(5) . . ? C7A Fe1 C5A 158.3(6) . . ? C4A Fe1 C3A 39.6(6) . . ? C2A Fe1 C3A 39.5(5) . . ? C8A Fe1 C3A 108.3(6) . . ? C6A Fe1 C3A 160.3(7) . . ? C7A Fe1 C3A 123.7(7) . . ? C5A Fe1 C3A 68.9(7) . . ? C4A Fe1 C1A 68.6(5) . . ? C2A Fe1 C1A 40.0(5) . . ? C8A Fe1 C1A 159.0(5) . . ? C6A Fe1 C1A 108.2(4) . . ? C7A Fe1 C1A 123.2(5) . . ? C5A Fe1 C1A 40.9(4) . . ? C3A Fe1 C1A 67.6(5) . . ? C4A Fe1 C10A 125.1(7) . . ? C2A Fe1 C10A 160.2(5) . . ? C8A Fe1 C10A 66.0(5) . . ? C6A Fe1 C10A 38.4(4) . . ? C7A Fe1 C10A 65.8(5) . . ? C5A Fe1 C10A 108.9(5) . . ? C3A Fe1 C10A 159.6(6) . . ? C1A Fe1 C10A 124.9(4) . . ? C4A Fe1 C9A 108.7(6) . . ? C2A Fe1 C9A 158.4(5) . . ? C8A Fe1 C9A 39.0(4) . . ? C6A Fe1 C9A 66.8(4) . . ? C7A Fe1 C9A 66.5(5) . . ? C5A Fe1 C9A 123.9(5) . . ? C3A Fe1 C9A 123.6(5) . . ? C1A Fe1 C9A 160.4(5) . . ? C10A Fe1 C9A 39.6(4) . . ? C1 N2 C3 111.6(8) . . ? C1 N2 C12 124.0(7) . . ? C3 N2 C12 124.4(8) . . ? C1 N5 C4 109.6(7) . . ? C1 N5 C6 125.3(7) . . ? C4 N5 C6 125.0(7) . . ? N2 C1 N5 106.2(7) . . ? N2 C1 Au1 126.6(6) . . ? N5 C1 Au1 127.1(6) . . ? C4 C3 N2 105.0(8) . . ? C4 C3 H3 127.5 . . ? N2 C3 H3 127.5 . . ? C3 C4 N5 107.5(8) . . ? C3 C4 H4 126.3 . . ? N5 C4 H4 126.3 . . ? C11 C6 C7 118.2(9) . . ? C11 C6 N5 120.8(8) . . ? C7 C6 N5 121.0(8) . . ? C8 C7 C6 119.7(9) . . ? C8 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? C7 C8 C9 123.3(9) . . ? C7 C8 H8 118.3 . . ? C9 C8 H8 118.3 . . ? C10 C9 C8 115.1(9) . . ? C10 C9 C1A 121.6(9) . . ? C8 C9 C1A 123.4(10) . . ? C11 C10 C9 123.1(9) . . ? C11 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? C2A C1A C5A 108.0(11) . . ? C2A C1A C9 127.1(11) . . ? C5A C1A C9 124.9(11) . . ? C2A C1A Fe1 69.8(7) . . ? C5A C1A Fe1 69.5(6) . . ? C9 C1A Fe1 126.0(6) . . ? C3A C2A C1A 110.1(15) . . ? C3A C2A Fe1 70.4(7) . . ? C1A C2A Fe1 70.2(6) . . ? C3A C2A H2A 125.0 . . ? C1A C2A H2A 125.0 . . ? Fe1 C2A H2A 126.0 . . ? C4A C3A C2A 108.2(14) . . ? C4A C3A Fe1 69.0(8) . . ? C2A C3A Fe1 70.1(7) . . ? C4A C3A H3A 125.9 . . ? C2A C3A H3A 125.9 . . ? Fe1 C3A H3A 126.5 . . ? C3A C4A C5A 109.1(14) . . ? C3A C4A Fe1 71.4(8) . . ? C5A C4A Fe1 69.9(6) . . ? C3A C4A H4A 125.5 . . ? C5A C4A H4A 125.5 . . ? Fe1 C4A H4A 124.8 . . ? C1A C5A C4A 104.7(14) . . ? C1A C5A Fe1 69.6(6) . . ? C4A C5A Fe1 67.8(7) . . ? C1A C5A H5A 127.7 . . ? C4A C5A H5A 127.7 . . ? Fe1 C5A H5A 126.4 . . ? C10A C6A C7A 106.1(10) . . ? C10A C6A Fe1 71.0(6) . . ? C7A C6A Fe1 69.4(6) . . ? C10A C6A H6A 127.0 . . ? C7A C6A H6A 127.0 . . ? Fe1 C6A H6A 124.3 . . ? C8A C7A C6A 107.2(10) . . ? C8A C7A Fe1 69.7(6) . . ? C6A C7A Fe1 69.4(6) . . ? C8A C7A H7A 126.4 . . ? C6A C7A H7A 126.4 . . ? Fe1 C7A H7A 126.1 . . ? C9A C8A C7A 107.9(11) . . ? C9A C8A Fe1 71.3(6) . . ? C7A C8A Fe1 69.8(6) . . ? C9A C8A H8A 126.1 . . ? C7A C8A H8A 126.1 . . ? Fe1 C8A H8A 124.5 . . ? C8A C9A C10A 107.4(10) . . ? C8A C9A Fe1 69.7(6) . . ? C10A C9A Fe1 69.7(6) . . ? C8A C9A H9A 126.3 . . ? C10A C9A H9A 126.3 . . ? Fe1 C9A H9A 125.9 . . ? C6A C10A C9A 111.4(10) . . ? C6A C10A Fe1 70.6(6) . . ? C9A C10A Fe1 70.7(6) . . ? C6A C10A H10A 124.3 . . ? C9A C10A H10A 124.3 . . ? Fe1 C10A H10A 125.9 . . ? C10 C11 C6 120.5(9) . . ? C10 C11 H11 119.7 . . ? C6 C11 H11 119.7 . . ? N2 C12 C13 110.6(9) . . ? N2 C12 H12A 109.5 . . ? C13 C12 H12A 109.5 . . ? N2 C12 H12B 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? C14 C13 C12 124.4(15) . . ? C14 C13 H13 117.8 . . ? C12 C13 H13 117.8 . . ? C13 C14 C15 130(2) . . ? C13 C14 H14 114.9 . . ? C15 C14 H14 114.9 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? F2 B1 F1 109.5(10) . 2 ? F2 B1 F1 109.5(10) . 3 ? F1 B1 F1 109.5(10) 2 3 ? F2 B1 F1 109.5(10) . . ? F1 B1 F1 109.5(10) 2 . ? F1 B1 F1 109.5(10) 3 . ? F4 B2 F4 180.000(8) 10_556 . ? F4 B2 F3 114.1(4) 10_556 11_556 ? F4 B2 F3 65.9(3) . 11_556 ? F4 B2 F3 65.9(3) 10_556 2 ? F4 B2 F3 114.1(4) . 2 ? F3 B2 F3 180.0(5) 11_556 2 ? F4 B2 F3 114.1(3) 10_556 10_556 ? F4 B2 F3 65.9(3) . 10_556 ? F3 B2 F3 104.5(4) 11_556 10_556 ? F3 B2 F3 75.5(4) 2 10_556 ? F4 B2 F3 65.9(3) 10_556 . ? F4 B2 F3 114.1(3) . . ? F3 B2 F3 75.5(4) 11_556 . ? F3 B2 F3 104.5(4) 2 . ? F3 B2 F3 180.0(7) 10_556 . ? F4 B2 F3 65.9(3) 10_556 3 ? F4 B2 F3 114.1(3) . 3 ? F3 B2 F3 75.5(4) 11_556 3 ? F3 B2 F3 104.5(4) 2 3 ? F3 B2 F3 75.5(4) 10_556 3 ? F3 B2 F3 104.5(4) . 3 ? F4 B2 F3 114.1(3) 10_556 12_556 ? F4 B2 F3 65.9(3) . 12_556 ? F3 B2 F3 104.5(4) 11_556 12_556 ? F3 B2 F3 75.5(4) 2 12_556 ? F3 B2 F3 104.5(4) 10_556 12_556 ? F3 B2 F3 75.5(4) . 12_556 ? F3 B2 F3 180.0(8) 3 12_556 ? B2 F3 F4 52.0(7) . 10_556 ? B2 F3 F3 52.2(2) . 11_556 ? F4 F3 F3 89.0(5) 10_556 11_556 ? B2 F3 F3 52.2(2) . 12_556 ? F4 F3 F3 89.0(5) 10_556 12_556 ? F3 F3 F3 80.4(7) 11_556 12_556 ? B2 F4 F3 62.1(7) . 11_556 ? B2 F4 F3 62.1(7) . 10_556 ? F3 F4 F3 99.8(9) 11_556 10_556 ? B2 F4 F3 62.1(7) . 12_556 ? F3 F4 F3 99.8(9) 11_556 12_556 ? F3 F4 F3 99.8(9) 10_556 12_556 ? Cl2 C2 Cl1 118.9(9) . . ? Cl2 C2 H2B 107.6 . . ? Cl1 C2 H2B 107.6 . . ? Cl2 C2 H2C 107.6 . . ? Cl1 C2 H2C 107.6 . . ? H2B C2 H2C 107.0 . . ? 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 C3 N2 C1 N5 1.1(9) . . . . ? C12 N2 C1 N5 -179.0(8) . . . . ? C3 N2 C1 Au1 -175.5(6) . . . . ? C12 N2 C1 Au1 4.5(12) . . . . ? C4 N5 C1 N2 -1.8(9) . . . . ? C6 N5 C1 N2 -179.0(7) . . . . ? C4 N5 C1 Au1 174.7(6) . . . . ? C6 N5 C1 Au1 -2.4(11) . . . . ? C1 N2 C3 C4 0.1(10) . . . . ? C12 N2 C3 C4 -179.8(8) . . . . ? N2 C3 C4 N5 -1.2(10) . . . . ? C1 N5 C4 C3 2.0(10) . . . . ? C6 N5 C4 C3 179.1(8) . . . . ? C1 N5 C6 C11 127.8(8) . . . . ? C4 N5 C6 C11 -48.9(11) . . . . ? C1 N5 C6 C7 -51.9(11) . . . . ? C4 N5 C6 C7 131.4(8) . . . . ? C11 C6 C7 C8 -0.6(11) . . . . ? N5 C6 C7 C8 179.2(7) . . . . ? C6 C7 C8 C9 0.3(12) . . . . ? C7 C8 C9 C10 0.9(12) . . . . ? C7 C8 C9 C1A -178.9(8) . . . . ? C8 C9 C10 C11 -1.8(13) . . . . ? C1A C9 C10 C11 178.0(8) . . . . ? C10 C9 C1A C2A -2.0(14) . . . . ? C8 C9 C1A C2A 177.8(9) . . . . ? C10 C9 C1A C5A 177.7(9) . . . . ? C8 C9 C1A C5A -2.5(14) . . . . ? C10 C9 C1A Fe1 88.9(11) . . . . ? C8 C9 C1A Fe1 -91.3(11) . . . . ? C4A Fe1 C1A C2A -79.0(9) . . . . ? C8A Fe1 C1A C2A 46.7(16) . . . . ? C6A Fe1 C1A C2A 123.4(8) . . . . ? C7A Fe1 C1A C2A 80.5(9) . . . . ? C5A Fe1 C1A C2A -119.3(10) . . . . ? C3A Fe1 C1A C2A -36.1(9) . . . . ? C10A Fe1 C1A C2A 162.4(8) . . . . ? C9A Fe1 C1A C2A -164.7(13) . . . . ? C4A Fe1 C1A C5A 40.3(9) . . . . ? C2A Fe1 C1A C5A 119.3(10) . . . . ? C8A Fe1 C1A C5A 166.0(13) . . . . ? C6A Fe1 C1A C5A -117.3(8) . . . . ? C7A Fe1 C1A C5A -160.2(8) . . . . ? C3A Fe1 C1A C5A 83.2(9) . . . . ? C10A Fe1 C1A C5A -78.3(8) . . . . ? C9A Fe1 C1A C5A -45.4(16) . . . . ? C4A Fe1 C1A C9 159.2(12) . . . . ? C2A Fe1 C1A C9 -121.8(13) . . . . ? C8A Fe1 C1A C9 -75.2(17) . . . . ? C6A Fe1 C1A C9 1.6(11) . . . . ? C7A Fe1 C1A C9 -41.3(12) . . . . ? C5A Fe1 C1A C9 118.9(13) . . . . ? C3A Fe1 C1A C9 -157.9(12) . . . . ? C10A Fe1 C1A C9 40.6(12) . . . . ? C9A Fe1 C1A C9 73.4(17) . . . . ? C5A C1A C2A C3A 0.1(13) . . . . ? C9 C1A C2A C3A 179.8(10) . . . . ? Fe1 C1A C2A C3A 59.3(9) . . . . ? C5A C1A C2A Fe1 -59.2(7) . . . . ? C9 C1A C2A Fe1 120.5(9) . . . . ? C4A Fe1 C2A C3A -37.1(10) . . . . ? C8A Fe1 C2A C3A 77.3(13) . . . . ? C6A Fe1 C2A C3A 163.1(11) . . . . ? C7A Fe1 C2A C3A 119.9(12) . . . . ? C5A Fe1 C2A C3A -83.1(12) . . . . ? C1A Fe1 C2A C3A -121.0(14) . . . . ? C10A Fe1 C2A C3A -168.0(15) . . . . ? C9A Fe1 C2A C3A 45(2) . . . . ? C4A Fe1 C2A C1A 83.9(9) . . . . ? C8A Fe1 C2A C1A -161.7(7) . . . . ? C6A Fe1 C2A C1A -75.9(9) . . . . ? C7A Fe1 C2A C1A -119.0(8) . . . . ? C5A Fe1 C2A C1A 38.0(7) . . . . ? C3A Fe1 C2A C1A 121.0(14) . . . . ? C10A Fe1 C2A C1A -47(2) . . . . ? C9A Fe1 C2A C1A 166.1(12) . . . . ? C1A C2A C3A C4A -0.5(16) . . . . ? Fe1 C2A C3A C4A 58.7(10) . . . . ? C1A C2A C3A Fe1 -59.1(8) . . . . ? C2A Fe1 C3A C4A -119.6(15) . . . . ? C8A Fe1 C3A C4A 118.9(9) . . . . ? C6A Fe1 C3A C4A -164.5(13) . . . . ? C7A Fe1 C3A C4A 161.0(9) . . . . ? C5A Fe1 C3A C4A -38.9(9) . . . . ? C1A Fe1 C3A C4A -83.0(10) . . . . ? C10A Fe1 C3A C4A 49(2) . . . . ? C9A Fe1 C3A C4A 78.6(11) . . . . ? C4A Fe1 C3A C2A 119.6(15) . . . . ? C8A Fe1 C3A C2A -121.5(10) . . . . ? C6A Fe1 C3A C2A -45(2) . . . . ? C7A Fe1 C3A C2A -79.4(12) . . . . ? C5A Fe1 C3A C2A 80.7(11) . . . . ? C1A Fe1 C3A C2A 36.6(10) . . . . ? C10A Fe1 C3A C2A 168.4(14) . . . . ? C9A Fe1 C3A C2A -161.8(9) . . . . ? C2A C3A C4A C5A 0.7(17) . . . . ? Fe1 C3A C4A C5A 60.0(9) . . . . ? C2A C3A C4A Fe1 -59.4(10) . . . . ? C2A Fe1 C4A C3A 37.0(9) . . . . ? C8A Fe1 C4A C3A -79.6(11) . . . . ? C6A Fe1 C4A C3A 165.6(12) . . . . ? C7A Fe1 C4A C3A -47(2) . . . . ? C5A Fe1 C4A C3A 119.3(14) . . . . ? C1A Fe1 C4A C3A 80.3(10) . . . . ? C10A Fe1 C4A C3A -161.3(8) . . . . ? C9A Fe1 C4A C3A -120.4(9) . . . . ? C2A Fe1 C4A C5A -82.4(10) . . . . ? C8A Fe1 C4A C5A 161.1(8) . . . . ? C6A Fe1 C4A C5A 46(2) . . . . ? C7A Fe1 C4A C5A -166.5(14) . . . . ? C3A Fe1 C4A C5A -119.3(14) . . . . ? C1A Fe1 C4A C5A -39.0(8) . . . . ? C10A Fe1 C4A C5A 79.4(10) . . . . ? C9A Fe1 C4A C5A 120.2(9) . . . . ? C2A C1A C5A C4A 0.3(12) . . . . ? C9 C1A C5A C4A -179.4(9) . . . . ? Fe1 C1A C5A C4A -59.1(8) . . . . ? C2A C1A C5A Fe1 59.4(7) . . . . ? C9 C1A C5A Fe1 -120.3(9) . . . . ? C3A C4A C5A C1A -0.6(15) . . . . ? Fe1 C4A C5A C1A 60.3(7) . . . . ? C3A C4A C5A Fe1 -60.9(10) . . . . ? C4A Fe1 C5A C1A -116.3(13) . . . . ? C2A Fe1 C5A C1A -37.2(7) . . . . ? C8A Fe1 C5A C1A -166.0(13) . . . . ? C6A Fe1 C5A C1A 81.6(8) . . . . ? C7A Fe1 C5A C1A 50.1(18) . . . . ? C3A Fe1 C5A C1A -79.7(8) . . . . ? C10A Fe1 C5A C1A 121.9(7) . . . . ? C9A Fe1 C5A C1A 163.2(6) . . . . ? C2A Fe1 C5A C4A 79.1(11) . . . . ? C8A Fe1 C5A C4A -50(2) . . . . ? C6A Fe1 C5A C4A -162.1(10) . . . . ? C7A Fe1 C5A C4A 166.4(15) . . . . ? C3A Fe1 C5A C4A 36.6(10) . . . . ? C1A Fe1 C5A C4A 116.3(13) . . . . ? C10A Fe1 C5A C4A -121.8(11) . . . . ? C9A Fe1 C5A C4A -80.5(12) . . . . ? C4A Fe1 C6A C10A 46.1(17) . . . . ? C2A Fe1 C6A C10A 164.7(8) . . . . ? C8A Fe1 C6A C10A -78.3(7) . . . . ? C7A Fe1 C6A C10A -116.2(10) . . . . ? C5A Fe1 C6A C10A 80.8(8) . . . . ? C3A Fe1 C6A C10A -162.0(15) . . . . ? C1A Fe1 C6A C10A 123.7(7) . . . . ? C9A Fe1 C6A C10A -35.9(7) . . . . ? C4A Fe1 C6A C7A 162.3(14) . . . . ? C2A Fe1 C6A C7A -79.0(9) . . . . ? C8A Fe1 C6A C7A 37.9(6) . . . . ? C5A Fe1 C6A C7A -163.0(7) . . . . ? C3A Fe1 C6A C7A -45.8(18) . . . . ? C1A Fe1 C6A C7A -120.0(7) . . . . ? C10A Fe1 C6A C7A 116.2(9) . . . . ? C9A Fe1 C6A C7A 80.3(7) . . . . ? C10A C6A C7A C8A 2.3(12) . . . . ? Fe1 C6A C7A C8A -59.7(7) . . . . ? C10A C6A C7A Fe1 62.0(7) . . . . ? C4A Fe1 C7A C8A -44(2) . . . . ? C2A Fe1 C7A C8A -119.9(8) . . . . ? C6A Fe1 C7A C8A 118.4(10) . . . . ? C5A Fe1 C7A C8A 161.0(14) . . . . ? C3A Fe1 C7A C8A -78.5(9) . . . . ? C1A Fe1 C7A C8A -162.1(7) . . . . ? C10A Fe1 C7A C8A 80.8(7) . . . . ? C9A Fe1 C7A C8A 37.3(7) . . . . ? C4A Fe1 C7A C6A -162.7(17) . . . . ? C2A Fe1 C7A C6A 121.7(7) . . . . ? C8A Fe1 C7A C6A -118.4(10) . . . . ? C5A Fe1 C7A C6A 42.6(17) . . . . ? C3A Fe1 C7A C6A 163.1(7) . . . . ? C1A Fe1 C7A C6A 79.5(8) . . . . ? C10A Fe1 C7A C6A -37.6(6) . . . . ? C9A Fe1 C7A C6A -81.1(7) . . . . ? C6A C7A C8A C9A -1.9(12) . . . . ? Fe1 C7A C8A C9A -61.4(8) . . . . ? C6A C7A C8A Fe1 59.5(7) . . . . ? C4A Fe1 C8A C9A -79.7(11) . . . . ? C2A Fe1 C8A C9A -161.9(7) . . . . ? C6A Fe1 C8A C9A 79.5(8) . . . . ? C7A Fe1 C8A C9A 118.0(11) . . . . ? C5A Fe1 C8A C9A -42.4(18) . . . . ? C3A Fe1 C8A C9A -121.1(9) . . . . ? C1A Fe1 C8A C9A 163.9(11) . . . . ? C10A Fe1 C8A C9A 37.8(7) . . . . ? C4A Fe1 C8A C7A 162.2(10) . . . . ? C2A Fe1 C8A C7A 80.1(9) . . . . ? C6A Fe1 C8A C7A -38.5(7) . . . . ? C5A Fe1 C8A C7A -160.4(14) . . . . ? C3A Fe1 C8A C7A 120.9(9) . . . . ? C1A Fe1 C8A C7A 45.8(16) . . . . ? C10A Fe1 C8A C7A -80.2(8) . . . . ? C9A Fe1 C8A C7A -118.0(11) . . . . ? C7A C8A C9A C10A 0.8(13) . . . . ? Fe1 C8A C9A C10A -59.7(8) . . . . ? C7A C8A C9A Fe1 60.5(7) . . . . ? C4A Fe1 C9A C8A 118.6(9) . . . . ? C2A Fe1 C9A C8A 44.6(17) . . . . ? C6A Fe1 C9A C8A -83.7(8) . . . . ? C7A Fe1 C9A C8A -38.7(8) . . . . ? C5A Fe1 C9A C8A 163.0(7) . . . . ? C3A Fe1 C9A C8A 77.3(11) . . . . ? C1A Fe1 C9A C8A -162.8(12) . . . . ? C10A Fe1 C9A C8A -118.5(10) . . . . ? C4A Fe1 C9A C10A -122.9(9) . . . . ? C2A Fe1 C9A C10A 163.1(14) . . . . ? C8A Fe1 C9A C10A 118.5(10) . . . . ? C6A Fe1 C9A C10A 34.9(7) . . . . ? C7A Fe1 C9A C10A 79.8(8) . . . . ? C5A Fe1 C9A C10A -78.4(8) . . . . ? C3A Fe1 C9A C10A -164.2(9) . . . . ? C1A Fe1 C9A C10A -44.3(16) . . . . ? C7A C6A C10A C9A -1.8(12) . . . . ? Fe1 C6A C10A C9A 59.1(8) . . . . ? C7A C6A C10A Fe1 -60.9(7) . . . . ? C8A C9A C10A C6A 0.7(13) . . . . ? Fe1 C9A C10A C6A -59.1(8) . . . . ? C8A C9A C10A Fe1 59.8(8) . . . . ? C4A Fe1 C10A C6A -161.4(8) . . . . ? C2A Fe1 C10A C6A -39.5(19) . . . . ? C8A Fe1 C10A C6A 84.9(8) . . . . ? C7A Fe1 C10A C6A 40.3(7) . . . . ? C5A Fe1 C10A C6A -117.1(7) . . . . ? C3A Fe1 C10A C6A 162.7(17) . . . . ? C1A Fe1 C10A C6A -74.5(9) . . . . ? C9A Fe1 C10A C6A 122.2(10) . . . . ? C4A Fe1 C10A C9A 76.4(9) . . . . ? C2A Fe1 C10A C9A -161.7(15) . . . . ? C8A Fe1 C10A C9A -37.3(7) . . . . ? C6A Fe1 C10A C9A -122.2(10) . . . . ? C7A Fe1 C10A C9A -81.8(8) . . . . ? C5A Fe1 C10A C9A 120.8(7) . . . . ? C3A Fe1 C10A C9A 41(2) . . . . ? C1A Fe1 C10A C9A 163.4(7) . . . . ? C9 C10 C11 C6 1.6(14) . . . . ? C7 C6 C11 C10 -0.3(12) . . . . ? N5 C6 C11 C10 179.9(8) . . . . ? C1 N2 C12 C13 93.5(11) . . . . ? C3 N2 C12 C13 -86.6(11) . . . . ? N2 C12 C13 C14 -115.8(13) . . . . ? C12 C13 C14 C15 -173.7(13) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.69 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 2.508 _refine_diff_density_min -1.029 _refine_diff_density_rms 0.166 # Formatted by publCIF