# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Roland Roesler' _publ_contact_author_email roesler@ucalgary.ca _publ_section_title ; More Electron Rich than Cyclopentadienyl: 1,2-Diaza-3,5-diborolyl as a Ligand in Ferrocene and Ruthenocene Analogs ; loop_ _publ_author_name H.Ly H.Tuononen M.Parvez R.Roesler # Attachment '- 3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 697078' #TrackingRef '- 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H34 B2 N2 Ru' _chemical_formula_weight 509.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P_21/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 12.180(3) _cell_length_b 8.6670(11) _cell_length_c 24.155(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.776(11) _cell_angle_gamma 90.00 _cell_volume 2496.2(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 5685 _cell_measurement_theta_min 1.71 _cell_measurement_theta_max 27.48 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 0.645 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8819 _exptl_absorpt_correction_T_max 0.9266 _exptl_absorpt_process_details 'SORTAV: (Blessing, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9701 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0454 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.48 _reflns_number_total 5685 _reflns_number_gt 4710 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.1180P] 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 5685 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0464 _refine_ls_R_factor_gt 0.0342 _refine_ls_wR_factor_ref 0.0884 _refine_ls_wR_factor_gt 0.0811 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.003 _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 Ru1 Ru 0.222401(14) 0.443725(19) 0.386277(7) 0.01693(7) Uani 1 1 d . . . N1 N 0.31917(16) 0.4764(2) 0.46930(8) 0.0194(4) Uani 1 1 d . . . N2 N 0.37982(16) 0.5330(2) 0.42860(8) 0.0192(4) Uani 1 1 d . . . C1 C 0.35959(19) 0.2626(3) 0.41550(9) 0.0211(5) Uani 1 1 d . . . C2 C 0.3637(2) 0.1010(3) 0.39203(11) 0.0289(6) Uani 1 1 d . . . H2A H 0.4298 0.0490 0.4119 0.035 Uiso 1 1 d R . . H2B H 0.3658 0.1074 0.3526 0.035 Uiso 1 1 d R . . H2C H 0.2984 0.0444 0.3966 0.035 Uiso 1 1 d R . . C3 C 0.3041(2) 0.6026(3) 0.50760(11) 0.0269(5) Uani 1 1 d . . . H3A H 0.3593 0.5951 0.5438 0.032 Uiso 1 1 calc R . . H3B H 0.2275 0.6013 0.5156 0.032 Uiso 1 1 calc R . . C4 C 0.3233(2) 0.7476(3) 0.47536(11) 0.0305(6) Uani 1 1 d . . . H4A H 0.3534 0.8323 0.5016 0.037 Uiso 1 1 calc R . . H4B H 0.2529 0.7824 0.4503 0.037 Uiso 1 1 calc R . . C5 C 0.4090(2) 0.6956(3) 0.44108(11) 0.0255(5) Uani 1 1 d . . . H5A H 0.4019 0.7564 0.4058 0.031 Uiso 1 1 calc R . . H5B H 0.4864 0.7057 0.4634 0.031 Uiso 1 1 calc R . . C6 C 0.0661(2) 0.5762(3) 0.36414(11) 0.0259(5) Uani 1 1 d . . . C7 C 0.1279(2) 0.5921(3) 0.32022(10) 0.0226(5) Uani 1 1 d . . . C8 C 0.1422(2) 0.4412(3) 0.29776(10) 0.0252(5) Uani 1 1 d . . . C9 C 0.0879(2) 0.3328(3) 0.32821(11) 0.0287(6) Uani 1 1 d . . . C10 C 0.0423(2) 0.4154(3) 0.36933(12) 0.0294(6) Uani 1 1 d . . . C11 C 0.0243(2) 0.7036(4) 0.39607(13) 0.0451(8) Uani 1 1 d . . . H11A H -0.0559 0.7197 0.3811 0.054 Uiso 1 1 calc R . . H11B H 0.0654 0.7987 0.3919 0.054 Uiso 1 1 calc R . . H11C H 0.0361 0.6760 0.4362 0.054 Uiso 1 1 calc R . . C12 C 0.1696(2) 0.7414(3) 0.30098(12) 0.0348(6) Uani 1 1 d . . . H12A H 0.1082 0.7939 0.2754 0.042 Uiso 1 1 calc R . . H12B H 0.2307 0.7207 0.2811 0.042 Uiso 1 1 calc R . . H12C H 0.1973 0.8072 0.3339 0.042 Uiso 1 1 calc R . . C13 C 0.1955(3) 0.4055(4) 0.24867(11) 0.0418(7) Uani 1 1 d . . . H13A H 0.1392 0.4132 0.2135 0.050 Uiso 1 1 calc R . . H13B H 0.2261 0.3005 0.2526 0.050 Uiso 1 1 calc R . . H13C H 0.2561 0.4792 0.2478 0.050 Uiso 1 1 calc R . . C14 C 0.0788(3) 0.1622(3) 0.31688(14) 0.0522(9) Uani 1 1 d . . . H14A H 0.0134 0.1415 0.2867 0.063 Uiso 1 1 calc R . . H14B H 0.0702 0.1080 0.3514 0.063 Uiso 1 1 calc R . . H14C H 0.1468 0.1258 0.3052 0.063 Uiso 1 1 calc R . . C15 C -0.0283(2) 0.3504(4) 0.40830(14) 0.0516(9) Uani 1 1 d . . . H15A H -0.1078 0.3600 0.3905 0.062 Uiso 1 1 calc R . . H15B H -0.0132 0.4075 0.4441 0.062 Uiso 1 1 calc R . . H15C H -0.0096 0.2413 0.4156 0.062 Uiso 1 1 calc R . . C16 C 0.26014(19) 0.2112(3) 0.51081(10) 0.0229(5) Uani 1 1 d . . . C17 C 0.3001(2) 0.2347(3) 0.56904(11) 0.0307(6) Uani 1 1 d . . . H17 H 0.3499 0.3180 0.5812 0.037 Uiso 1 1 calc R . . C18 C 0.2685(2) 0.1389(4) 0.60919(11) 0.0363(7) Uani 1 1 d . . . H18 H 0.2975 0.1563 0.6483 0.044 Uiso 1 1 calc R . . C19 C 0.1948(2) 0.0182(3) 0.59230(12) 0.0343(6) Uani 1 1 d . . . H19 H 0.1740 -0.0482 0.6197 0.041 Uiso 1 1 calc R . . C20 C 0.1516(2) -0.0053(3) 0.53547(11) 0.0308(6) Uani 1 1 d . . . H20 H 0.0998 -0.0867 0.5237 0.037 Uiso 1 1 calc R . . C21 C 0.1842(2) 0.0907(3) 0.49542(11) 0.0268(5) Uani 1 1 d . . . H21 H 0.1539 0.0735 0.4565 0.032 Uiso 1 1 calc R . . C22 C 0.4920(2) 0.4285(3) 0.35165(10) 0.0223(5) Uani 1 1 d . . . C23 C 0.5733(2) 0.3179(3) 0.34738(10) 0.0263(5) Uani 1 1 d . . . H23 H 0.5777 0.2268 0.3696 0.032 Uiso 1 1 calc R . . C24 C 0.6479(2) 0.3380(3) 0.31140(11) 0.0343(6) Uani 1 1 d . . . H24 H 0.7029 0.2616 0.3095 0.041 Uiso 1 1 calc R . . C25 C 0.6420(2) 0.4696(4) 0.27825(13) 0.0401(7) Uani 1 1 d . . . H25 H 0.6931 0.4838 0.2538 0.048 Uiso 1 1 calc R . . C26 C 0.5617(2) 0.5797(3) 0.28096(12) 0.0364(6) Uani 1 1 d . . . H26 H 0.5568 0.6696 0.2581 0.044 Uiso 1 1 calc R . . C27 C 0.4877(2) 0.5592(3) 0.31719(11) 0.0280(5) Uani 1 1 d . . . H27 H 0.4326 0.6360 0.3186 0.034 Uiso 1 1 calc R . . B1 B 0.3087(2) 0.3065(3) 0.46586(11) 0.0207(5) Uani 1 1 d . . . B2 B 0.4138(2) 0.4032(3) 0.39550(11) 0.0199(5) 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 Ru1 0.01856(11) 0.01650(11) 0.01552(11) 0.00066(6) 0.00300(7) -0.00089(7) N1 0.0199(10) 0.0225(10) 0.0157(9) -0.0014(7) 0.0034(8) 0.0007(8) N2 0.0192(10) 0.0199(9) 0.0185(10) -0.0005(7) 0.0041(8) -0.0017(8) C1 0.0247(12) 0.0178(11) 0.0198(11) 0.0010(9) 0.0023(9) 0.0030(9) C2 0.0360(14) 0.0196(11) 0.0328(15) 0.0000(10) 0.0110(12) 0.0026(11) C3 0.0296(13) 0.0281(12) 0.0239(13) -0.0084(10) 0.0076(10) 0.0021(11) C4 0.0316(14) 0.0257(13) 0.0350(15) -0.0101(11) 0.0085(11) 0.0005(11) C5 0.0253(12) 0.0186(11) 0.0324(14) -0.0057(10) 0.0059(10) -0.0043(9) C6 0.0189(12) 0.0317(13) 0.0249(13) 0.0019(10) -0.0005(10) 0.0046(10) C7 0.0208(12) 0.0229(11) 0.0219(12) 0.0048(9) -0.0009(9) 0.0014(9) C8 0.0263(13) 0.0275(12) 0.0177(12) -0.0002(9) -0.0048(10) 0.0025(10) C9 0.0283(13) 0.0244(12) 0.0273(13) 0.0050(10) -0.0090(10) -0.0064(10) C10 0.0163(11) 0.0388(14) 0.0312(14) 0.0090(11) 0.0003(10) -0.0044(10) C11 0.0291(15) 0.0588(19) 0.0464(18) -0.0109(15) 0.0059(13) 0.0166(14) C12 0.0376(15) 0.0292(14) 0.0348(15) 0.0109(11) 0.0007(12) -0.0047(12) C13 0.0502(18) 0.0540(17) 0.0204(14) -0.0046(12) 0.0054(13) 0.0128(14) C14 0.060(2) 0.0237(13) 0.056(2) 0.0014(13) -0.0260(16) -0.0101(14) C15 0.0290(15) 0.072(2) 0.053(2) 0.0262(17) 0.0070(14) -0.0106(15) C16 0.0200(11) 0.0274(12) 0.0216(12) 0.0047(9) 0.0050(9) 0.0057(10) C17 0.0239(13) 0.0424(15) 0.0264(13) 0.0030(11) 0.0068(10) -0.0049(11) C18 0.0335(15) 0.0551(19) 0.0213(13) 0.0073(11) 0.0082(11) -0.0040(13) C19 0.0391(15) 0.0349(14) 0.0335(15) 0.0132(12) 0.0186(12) 0.0043(12) C20 0.0366(15) 0.0251(12) 0.0338(15) 0.0040(11) 0.0146(12) -0.0007(12) C21 0.0318(14) 0.0263(12) 0.0227(12) 0.0011(10) 0.0066(10) 0.0029(10) C22 0.0213(12) 0.0264(12) 0.0190(12) -0.0025(9) 0.0034(9) -0.0009(9) C23 0.0313(13) 0.0269(12) 0.0213(12) -0.0010(10) 0.0068(10) 0.0017(11) C24 0.0343(14) 0.0399(15) 0.0317(14) -0.0024(12) 0.0138(11) 0.0082(12) C25 0.0363(16) 0.0560(18) 0.0336(16) 0.0025(13) 0.0203(13) 0.0014(14) C26 0.0377(16) 0.0439(16) 0.0299(15) 0.0114(12) 0.0122(12) -0.0023(12) C27 0.0255(13) 0.0303(13) 0.0292(14) 0.0047(10) 0.0075(11) 0.0040(10) B1 0.0211(13) 0.0236(13) 0.0163(12) 0.0024(10) 0.0013(10) 0.0002(10) B2 0.0179(12) 0.0208(12) 0.0199(13) -0.0003(10) 0.0014(10) 0.0035(10) _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 Ru1 N2 2.1260(19) . ? Ru1 N1 2.1274(19) . ? Ru1 C9 2.154(2) . ? Ru1 C10 2.162(3) . ? Ru1 C8 2.162(2) . ? Ru1 C7 2.185(2) . ? Ru1 C6 2.194(2) . ? Ru1 C1 2.296(2) . ? Ru1 B1 2.322(3) . ? Ru1 B2 2.323(3) . ? N1 N2 1.431(3) . ? N1 C3 1.468(3) . ? N1 B1 1.479(3) . ? N2 C5 1.469(3) . ? N2 B2 1.487(3) . ? C1 B2 1.511(4) . ? C1 C2 1.516(3) . ? C1 B1 1.522(4) . ? C2 H2A 0.9601 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C3 C4 1.521(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.527(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.428(4) . ? C6 C10 1.434(3) . ? C6 C11 1.494(4) . ? C7 C8 1.440(3) . ? C7 C12 1.498(3) . ? C8 C9 1.435(4) . ? C8 C13 1.496(4) . ? C9 C10 1.426(4) . ? C9 C14 1.504(4) . ? C10 C15 1.507(4) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C21 1.394(3) . ? C16 C17 1.406(3) . ? C16 B1 1.573(4) . ? C17 C18 1.389(4) . ? C17 H17 0.9500 . ? C18 C19 1.385(4) . ? C18 H18 0.9500 . ? C19 C20 1.381(4) . ? C19 H19 0.9500 . ? C20 C21 1.394(4) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C23 1.397(3) . ? C22 C27 1.400(3) . ? C22 B2 1.578(4) . ? C23 C24 1.391(4) . ? C23 H23 0.9500 . ? C24 C25 1.387(4) . ? C24 H24 0.9500 . ? C25 C26 1.378(4) . ? C25 H25 0.9500 . ? C26 C27 1.390(4) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Ru1 N1 39.33(7) . . ? N2 Ru1 C9 165.29(9) . . ? N1 Ru1 C9 151.03(9) . . ? N2 Ru1 C10 155.93(10) . . ? N1 Ru1 C10 122.62(9) . . ? C9 Ru1 C10 38.58(11) . . ? N2 Ru1 C8 131.32(9) . . ? N1 Ru1 C8 170.11(9) . . ? C9 Ru1 C8 38.86(10) . . ? C10 Ru1 C8 64.88(10) . . ? N2 Ru1 C7 115.21(8) . . ? N1 Ru1 C7 135.87(8) . . ? C9 Ru1 C7 64.52(9) . . ? C10 Ru1 C7 64.26(9) . . ? C8 Ru1 C7 38.69(9) . . ? N2 Ru1 C6 125.41(8) . . ? N1 Ru1 C6 116.50(9) . . ? C9 Ru1 C6 64.39(10) . . ? C10 Ru1 C6 38.43(9) . . ? C8 Ru1 C6 64.53(10) . . ? C7 Ru1 C6 38.05(10) . . ? N2 Ru1 C1 64.71(7) . . ? N1 Ru1 C1 64.72(8) . . ? C9 Ru1 C1 107.71(9) . . ? C10 Ru1 C1 128.84(9) . . ? C8 Ru1 C1 116.78(9) . . ? C7 Ru1 C1 150.29(9) . . ? C6 Ru1 C1 166.77(9) . . ? N2 Ru1 B1 64.95(8) . . ? N1 Ru1 B1 38.51(8) . . ? C9 Ru1 B1 117.81(9) . . ? C10 Ru1 B1 111.67(10) . . ? C8 Ru1 B1 148.28(9) . . ? C7 Ru1 B1 171.15(9) . . ? C6 Ru1 B1 133.92(10) . . ? C1 Ru1 B1 38.48(9) . . ? N2 Ru1 B2 38.74(8) . . ? N1 Ru1 B2 65.02(8) . . ? C9 Ru1 B2 127.61(10) . . ? C10 Ru1 B2 163.89(11) . . ? C8 Ru1 B2 109.59(10) . . ? C7 Ru1 B2 121.85(9) . . ? C6 Ru1 B2 155.04(10) . . ? C1 Ru1 B2 38.19(9) . . ? B1 Ru1 B2 64.34(9) . . ? N2 N1 C3 109.03(18) . . ? N2 N1 B1 110.67(18) . . ? C3 N1 B1 139.2(2) . . ? N2 N1 Ru1 70.28(11) . . ? C3 N1 Ru1 125.24(15) . . ? B1 N1 Ru1 77.86(13) . . ? N1 N2 C5 108.94(18) . . ? N1 N2 B2 110.45(17) . . ? C5 N2 B2 138.9(2) . . ? N1 N2 Ru1 70.39(11) . . ? C5 N2 Ru1 127.16(15) . . ? B2 N2 Ru1 77.80(13) . . ? B2 C1 C2 125.1(2) . . ? B2 C1 B1 109.2(2) . . ? C2 C1 B1 125.5(2) . . ? B2 C1 Ru1 71.84(13) . . ? C2 C1 Ru1 126.47(16) . . ? B1 C1 Ru1 71.65(13) . . ? C1 C2 H2A 109.6 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.7 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 103.9(2) . . ? N1 C3 H3A 111.0 . . ? C4 C3 H3A 111.0 . . ? N1 C3 H3B 111.0 . . ? C4 C3 H3B 111.0 . . ? H3A C3 H3B 109.0 . . ? C3 C4 C5 103.12(19) . . ? C3 C4 H4A 111.1 . . ? C5 C4 H4A 111.1 . . ? C3 C4 H4B 111.1 . . ? C5 C4 H4B 111.1 . . ? H4A C4 H4B 109.1 . . ? N2 C5 C4 103.36(19) . . ? N2 C5 H5A 111.1 . . ? C4 C5 H5A 111.1 . . ? N2 C5 H5B 111.1 . . ? C4 C5 H5B 111.1 . . ? H5A C5 H5B 109.1 . . ? C7 C6 C10 107.8(2) . . ? C7 C6 C11 126.8(2) . . ? C10 C6 C11 125.2(3) . . ? C7 C6 Ru1 70.64(13) . . ? C10 C6 Ru1 69.58(13) . . ? C11 C6 Ru1 129.11(18) . . ? C6 C7 C8 108.4(2) . . ? C6 C7 C12 125.3(2) . . ? C8 C7 C12 126.3(2) . . ? C6 C7 Ru1 71.31(13) . . ? C8 C7 Ru1 69.78(13) . . ? C12 C7 Ru1 124.99(17) . . ? C9 C8 C7 107.3(2) . . ? C9 C8 C13 126.2(2) . . ? C7 C8 C13 126.3(2) . . ? C9 C8 Ru1 70.26(14) . . ? C7 C8 Ru1 71.53(14) . . ? C13 C8 Ru1 127.21(18) . . ? C10 C9 C8 108.3(2) . . ? C10 C9 C14 126.6(3) . . ? C8 C9 C14 125.1(3) . . ? C10 C9 Ru1 71.03(14) . . ? C8 C9 Ru1 70.88(13) . . ? C14 C9 Ru1 125.12(18) . . ? C9 C10 C6 108.2(2) . . ? C9 C10 C15 126.9(3) . . ? C6 C10 C15 124.7(3) . . ? C9 C10 Ru1 70.38(14) . . ? C6 C10 Ru1 71.99(14) . . ? C15 C10 Ru1 127.58(19) . . ? C6 C11 H11A 109.5 . . ? C6 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C6 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C7 C12 H12A 109.5 . . ? C7 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C7 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 116.8(2) . . ? C21 C16 B1 122.1(2) . . ? C17 C16 B1 120.8(2) . . ? C18 C17 C16 121.5(2) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C19 C18 C17 120.1(2) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C20 C19 C18 119.8(2) . . ? C20 C19 H19 120.1 . . ? C18 C19 H19 120.1 . . ? C19 C20 C21 119.8(3) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C20 C21 C16 122.0(2) . . ? C20 C21 H21 119.0 . . ? C16 C21 H21 119.0 . . ? C23 C22 C27 116.9(2) . . ? C23 C22 B2 119.2(2) . . ? C27 C22 B2 123.9(2) . . ? C24 C23 C22 121.6(2) . . ? C24 C23 H23 119.2 . . ? C22 C23 H23 119.2 . . ? C25 C24 C23 120.0(2) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C26 C25 C24 119.7(3) . . ? C26 C25 H25 120.1 . . ? C24 C25 H25 120.1 . . ? C25 C26 C27 120.0(3) . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C26 C27 C22 121.8(2) . . ? C26 C27 H27 119.1 . . ? C22 C27 H27 119.1 . . ? N1 B1 C1 104.5(2) . . ? N1 B1 C16 121.6(2) . . ? C1 B1 C16 133.8(2) . . ? N1 B1 Ru1 63.62(12) . . ? C1 B1 Ru1 69.87(13) . . ? C16 B1 Ru1 132.06(17) . . ? N2 B2 C1 104.5(2) . . ? N2 B2 C22 121.9(2) . . ? C1 B2 C22 133.6(2) . . ? N2 B2 Ru1 63.47(12) . . ? C1 B2 Ru1 69.97(13) . . ? C22 B2 Ru1 130.25(17) . . ? 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 C9 Ru1 N1 N2 161.14(17) . . . . ? C10 Ru1 N1 N2 -158.32(12) . . . . ? C8 Ru1 N1 N2 -20.8(5) . . . . ? C7 Ru1 N1 N2 -72.95(15) . . . . ? C6 Ru1 N1 N2 -114.39(12) . . . . ? C1 Ru1 N1 N2 80.26(12) . . . . ? B1 Ru1 N1 N2 117.43(17) . . . . ? B2 Ru1 N1 N2 37.89(11) . . . . ? N2 Ru1 N1 C3 99.8(2) . . . . ? C9 Ru1 N1 C3 -99.0(2) . . . . ? C10 Ru1 N1 C3 -58.5(2) . . . . ? C8 Ru1 N1 C3 79.0(5) . . . . ? C7 Ru1 N1 C3 26.9(2) . . . . ? C6 Ru1 N1 C3 -14.5(2) . . . . ? C1 Ru1 N1 C3 -179.9(2) . . . . ? B1 Ru1 N1 C3 -142.7(3) . . . . ? B2 Ru1 N1 C3 137.7(2) . . . . ? N2 Ru1 N1 B1 -117.43(17) . . . . ? C9 Ru1 N1 B1 43.7(2) . . . . ? C10 Ru1 N1 B1 84.25(16) . . . . ? C8 Ru1 N1 B1 -138.2(5) . . . . ? C7 Ru1 N1 B1 169.62(14) . . . . ? C6 Ru1 N1 B1 128.18(14) . . . . ? C1 Ru1 N1 B1 -37.17(13) . . . . ? B2 Ru1 N1 B1 -79.54(15) . . . . ? C3 N1 N2 C5 2.1(2) . . . . ? B1 N1 N2 C5 -168.20(18) . . . . ? Ru1 N1 N2 C5 123.76(16) . . . . ? C3 N1 N2 B2 170.21(18) . . . . ? B1 N1 N2 B2 -0.1(2) . . . . ? Ru1 N1 N2 B2 -68.14(15) . . . . ? C3 N1 N2 Ru1 -121.65(16) . . . . ? B1 N1 N2 Ru1 68.04(15) . . . . ? C9 Ru1 N2 N1 -141.9(3) . . . . ? C10 Ru1 N2 N1 49.7(2) . . . . ? C8 Ru1 N2 N1 175.34(12) . . . . ? C7 Ru1 N2 N1 132.63(12) . . . . ? C6 Ru1 N2 N1 89.79(14) . . . . ? C1 Ru1 N2 N1 -80.30(12) . . . . ? B1 Ru1 N2 N1 -37.59(12) . . . . ? B2 Ru1 N2 N1 -117.16(17) . . . . ? N1 Ru1 N2 C5 -99.3(2) . . . . ? C9 Ru1 N2 C5 118.7(3) . . . . ? C10 Ru1 N2 C5 -49.6(3) . . . . ? C8 Ru1 N2 C5 76.0(2) . . . . ? C7 Ru1 N2 C5 33.3(2) . . . . ? C6 Ru1 N2 C5 -9.6(2) . . . . ? C1 Ru1 N2 C5 -179.6(2) . . . . ? B1 Ru1 N2 C5 -136.9(2) . . . . ? B2 Ru1 N2 C5 143.5(3) . . . . ? N1 Ru1 N2 B2 117.16(17) . . . . ? C9 Ru1 N2 B2 -24.8(4) . . . . ? C10 Ru1 N2 B2 166.9(2) . . . . ? C8 Ru1 N2 B2 -67.50(16) . . . . ? C7 Ru1 N2 B2 -110.21(14) . . . . ? C6 Ru1 N2 B2 -153.05(14) . . . . ? C1 Ru1 N2 B2 36.86(13) . . . . ? B1 Ru1 N2 B2 79.56(14) . . . . ? N2 Ru1 C1 B2 -37.38(13) . . . . ? N1 Ru1 C1 B2 -81.08(14) . . . . ? C9 Ru1 C1 B2 129.06(14) . . . . ? C10 Ru1 C1 B2 166.27(14) . . . . ? C8 Ru1 C1 B2 88.04(15) . . . . ? C7 Ru1 C1 B2 59.6(2) . . . . ? C6 Ru1 C1 B2 -179.6(4) . . . . ? B1 Ru1 C1 B2 -118.28(19) . . . . ? N2 Ru1 C1 C2 -158.1(2) . . . . ? N1 Ru1 C1 C2 158.2(2) . . . . ? C9 Ru1 C1 C2 8.4(2) . . . . ? C10 Ru1 C1 C2 45.6(3) . . . . ? C8 Ru1 C1 C2 -32.7(2) . . . . ? C7 Ru1 C1 C2 -61.1(3) . . . . ? C6 Ru1 C1 C2 59.7(5) . . . . ? B1 Ru1 C1 C2 121.0(3) . . . . ? B2 Ru1 C1 C2 -120.7(3) . . . . ? N2 Ru1 C1 B1 80.90(14) . . . . ? N1 Ru1 C1 B1 37.20(13) . . . . ? C9 Ru1 C1 B1 -112.67(15) . . . . ? C10 Ru1 C1 B1 -75.45(17) . . . . ? C8 Ru1 C1 B1 -153.68(14) . . . . ? C7 Ru1 C1 B1 177.92(16) . . . . ? C6 Ru1 C1 B1 -61.3(4) . . . . ? B2 Ru1 C1 B1 118.28(19) . . . . ? N2 N1 C3 C4 19.0(2) . . . . ? B1 N1 C3 C4 -174.9(3) . . . . ? Ru1 N1 C3 C4 -59.9(2) . . . . ? N1 C3 C4 C5 -31.8(2) . . . . ? N1 N2 C5 C4 -22.2(2) . . . . ? B2 N2 C5 C4 174.9(3) . . . . ? Ru1 N2 C5 C4 57.1(2) . . . . ? C3 C4 C5 N2 32.9(2) . . . . ? N2 Ru1 C6 C7 86.53(16) . . . . ? N1 Ru1 C6 C7 131.62(13) . . . . ? C9 Ru1 C6 C7 -80.70(16) . . . . ? C10 Ru1 C6 C7 -118.5(2) . . . . ? C8 Ru1 C6 C7 -37.43(14) . . . . ? C1 Ru1 C6 C7 -136.3(4) . . . . ? B1 Ru1 C6 C7 174.43(13) . . . . ? B2 Ru1 C6 C7 44.3(3) . . . . ? N2 Ru1 C6 C10 -155.01(15) . . . . ? N1 Ru1 C6 C10 -109.92(16) . . . . ? C9 Ru1 C6 C10 37.76(16) . . . . ? C8 Ru1 C6 C10 81.02(17) . . . . ? C7 Ru1 C6 C10 118.5(2) . . . . ? C1 Ru1 C6 C10 -17.9(5) . . . . ? B1 Ru1 C6 C10 -67.1(2) . . . . ? B2 Ru1 C6 C10 162.8(2) . . . . ? N2 Ru1 C6 C11 -35.6(3) . . . . ? N1 Ru1 C6 C11 9.5(3) . . . . ? C9 Ru1 C6 C11 157.1(3) . . . . ? C10 Ru1 C6 C11 119.4(3) . . . . ? C8 Ru1 C6 C11 -159.6(3) . . . . ? C7 Ru1 C6 C11 -122.2(3) . . . . ? C1 Ru1 C6 C11 101.5(4) . . . . ? B1 Ru1 C6 C11 52.3(3) . . . . ? B2 Ru1 C6 C11 -77.8(3) . . . . ? C10 C6 C7 C8 0.3(3) . . . . ? C11 C6 C7 C8 -174.9(2) . . . . ? Ru1 C6 C7 C8 60.22(16) . . . . ? C10 C6 C7 C12 179.9(2) . . . . ? C11 C6 C7 C12 4.7(4) . . . . ? Ru1 C6 C7 C12 -120.1(2) . . . . ? C10 C6 C7 Ru1 -59.92(17) . . . . ? C11 C6 C7 Ru1 124.9(3) . . . . ? N2 Ru1 C7 C6 -115.95(14) . . . . ? N1 Ru1 C7 C6 -73.91(17) . . . . ? C9 Ru1 C7 C6 80.33(16) . . . . ? C10 Ru1 C7 C6 37.35(14) . . . . ? C8 Ru1 C7 C6 118.6(2) . . . . ? C1 Ru1 C7 C6 161.40(16) . . . . ? B1 Ru1 C7 C6 -27.0(6) . . . . ? B2 Ru1 C7 C6 -159.69(14) . . . . ? N2 Ru1 C7 C8 125.43(14) . . . . ? N1 Ru1 C7 C8 167.47(13) . . . . ? C9 Ru1 C7 C8 -38.29(15) . . . . ? C10 Ru1 C7 C8 -81.27(16) . . . . ? C6 Ru1 C7 C8 -118.6(2) . . . . ? C1 Ru1 C7 C8 42.8(2) . . . . ? B1 Ru1 C7 C8 -145.7(5) . . . . ? B2 Ru1 C7 C8 81.69(17) . . . . ? N2 Ru1 C7 C12 4.6(2) . . . . ? N1 Ru1 C7 C12 46.6(3) . . . . ? C9 Ru1 C7 C12 -159.2(3) . . . . ? C10 Ru1 C7 C12 157.9(3) . . . . ? C8 Ru1 C7 C12 -120.9(3) . . . . ? C6 Ru1 C7 C12 120.5(3) . . . . ? C1 Ru1 C7 C12 -78.1(3) . . . . ? B1 Ru1 C7 C12 93.5(6) . . . . ? B2 Ru1 C7 C12 -39.2(3) . . . . ? C6 C7 C8 C9 0.3(3) . . . . ? C12 C7 C8 C9 -179.3(2) . . . . ? Ru1 C7 C8 C9 61.52(16) . . . . ? C6 C7 C8 C13 175.7(2) . . . . ? C12 C7 C8 C13 -3.9(4) . . . . ? Ru1 C7 C8 C13 -123.1(3) . . . . ? C6 C7 C8 Ru1 -61.18(16) . . . . ? C12 C7 C8 Ru1 119.2(2) . . . . ? N2 Ru1 C8 C9 164.06(14) . . . . ? N1 Ru1 C8 C9 -178.5(4) . . . . ? C10 Ru1 C8 C9 -37.42(15) . . . . ? C7 Ru1 C8 C9 -116.9(2) . . . . ? C6 Ru1 C8 C9 -80.10(16) . . . . ? C1 Ru1 C8 C9 85.22(16) . . . . ? B1 Ru1 C8 C9 53.6(2) . . . . ? B2 Ru1 C8 C9 126.21(15) . . . . ? N2 Ru1 C8 C7 -79.01(17) . . . . ? N1 Ru1 C8 C7 -61.6(5) . . . . ? C9 Ru1 C8 C7 116.9(2) . . . . ? C10 Ru1 C8 C7 79.51(16) . . . . ? C6 Ru1 C8 C7 36.82(14) . . . . ? C1 Ru1 C8 C7 -157.85(14) . . . . ? B1 Ru1 C8 C7 170.50(16) . . . . ? B2 Ru1 C8 C7 -116.86(15) . . . . ? N2 Ru1 C8 C13 43.0(3) . . . . ? N1 Ru1 C8 C13 60.5(6) . . . . ? C9 Ru1 C8 C13 -121.0(3) . . . . ? C10 Ru1 C8 C13 -158.5(3) . . . . ? C7 Ru1 C8 C13 122.0(3) . . . . ? C6 Ru1 C8 C13 158.9(3) . . . . ? C1 Ru1 C8 C13 -35.8(3) . . . . ? B1 Ru1 C8 C13 -67.5(3) . . . . ? B2 Ru1 C8 C13 5.2(3) . . . . ? C7 C8 C9 C10 -0.8(3) . . . . ? C13 C8 C9 C10 -176.3(2) . . . . ? Ru1 C8 C9 C10 61.50(17) . . . . ? C7 C8 C9 C14 177.6(2) . . . . ? C13 C8 C9 C14 2.2(4) . . . . ? Ru1 C8 C9 C14 -120.0(2) . . . . ? C7 C8 C9 Ru1 -62.34(16) . . . . ? C13 C8 C9 Ru1 122.2(3) . . . . ? N2 Ru1 C9 C10 -172.4(3) . . . . ? N1 Ru1 C9 C10 61.4(2) . . . . ? C8 Ru1 C9 C10 -118.1(2) . . . . ? C7 Ru1 C9 C10 -79.97(16) . . . . ? C6 Ru1 C9 C10 -37.61(14) . . . . ? C1 Ru1 C9 C10 130.95(14) . . . . ? B1 Ru1 C9 C10 90.48(16) . . . . ? B2 Ru1 C9 C10 168.26(14) . . . . ? N2 Ru1 C9 C8 -54.3(4) . . . . ? N1 Ru1 C9 C8 179.47(15) . . . . ? C10 Ru1 C9 C8 118.1(2) . . . . ? C7 Ru1 C9 C8 38.13(14) . . . . ? C6 Ru1 C9 C8 80.49(16) . . . . ? C1 Ru1 C9 C8 -110.95(15) . . . . ? B1 Ru1 C9 C8 -151.42(14) . . . . ? B2 Ru1 C9 C8 -73.64(17) . . . . ? N2 Ru1 C9 C14 65.7(4) . . . . ? N1 Ru1 C9 C14 -60.5(4) . . . . ? C10 Ru1 C9 C14 -121.9(3) . . . . ? C8 Ru1 C9 C14 120.0(3) . . . . ? C7 Ru1 C9 C14 158.1(3) . . . . ? C6 Ru1 C9 C14 -159.5(3) . . . . ? C1 Ru1 C9 C14 9.0(3) . . . . ? B1 Ru1 C9 C14 -31.4(3) . . . . ? B2 Ru1 C9 C14 46.4(3) . . . . ? C8 C9 C10 C6 1.0(3) . . . . ? C14 C9 C10 C6 -177.4(2) . . . . ? Ru1 C9 C10 C6 62.43(17) . . . . ? C8 C9 C10 C15 175.8(2) . . . . ? C14 C9 C10 C15 -2.7(4) . . . . ? Ru1 C9 C10 C15 -122.8(3) . . . . ? C8 C9 C10 Ru1 -61.40(16) . . . . ? C14 C9 C10 Ru1 120.2(2) . . . . ? C7 C6 C10 C9 -0.8(3) . . . . ? C11 C6 C10 C9 174.5(2) . . . . ? Ru1 C6 C10 C9 -61.41(17) . . . . ? C7 C6 C10 C15 -175.7(2) . . . . ? C11 C6 C10 C15 -0.4(4) . . . . ? Ru1 C6 C10 C15 123.7(3) . . . . ? C7 C6 C10 Ru1 60.59(17) . . . . ? C11 C6 C10 Ru1 -124.1(2) . . . . ? N2 Ru1 C10 C9 175.29(17) . . . . ? N1 Ru1 C10 C9 -149.68(13) . . . . ? C8 Ru1 C10 C9 37.68(14) . . . . ? C7 Ru1 C10 C9 80.71(16) . . . . ? C6 Ru1 C10 C9 117.7(2) . . . . ? C1 Ru1 C10 C9 -67.48(17) . . . . ? B1 Ru1 C10 C9 -107.87(15) . . . . ? B2 Ru1 C10 C9 -35.5(4) . . . . ? N2 Ru1 C10 C6 57.6(3) . . . . ? N1 Ru1 C10 C6 92.62(16) . . . . ? C9 Ru1 C10 C6 -117.7(2) . . . . ? C8 Ru1 C10 C6 -80.02(16) . . . . ? C7 Ru1 C10 C6 -36.99(15) . . . . ? C1 Ru1 C10 C6 174.83(14) . . . . ? B1 Ru1 C10 C6 134.43(15) . . . . ? B2 Ru1 C10 C6 -153.2(3) . . . . ? N2 Ru1 C10 C15 -62.7(4) . . . . ? N1 Ru1 C10 C15 -27.7(3) . . . . ? C9 Ru1 C10 C15 122.0(3) . . . . ? C8 Ru1 C10 C15 159.6(3) . . . . ? C7 Ru1 C10 C15 -157.3(3) . . . . ? C6 Ru1 C10 C15 -120.3(3) . . . . ? C1 Ru1 C10 C15 54.5(3) . . . . ? B1 Ru1 C10 C15 14.1(3) . . . . ? B2 Ru1 C10 C15 86.4(4) . . . . ? C21 C16 C17 C18 2.2(4) . . . . ? B1 C16 C17 C18 -171.9(2) . . . . ? C16 C17 C18 C19 -0.9(4) . . . . ? C17 C18 C19 C20 -0.9(4) . . . . ? C18 C19 C20 C21 1.3(4) . . . . ? C19 C20 C21 C16 0.1(4) . . . . ? C17 C16 C21 C20 -1.8(4) . . . . ? B1 C16 C21 C20 172.2(2) . . . . ? C27 C22 C23 C24 1.2(4) . . . . ? B2 C22 C23 C24 -176.9(2) . . . . ? C22 C23 C24 C25 -0.7(4) . . . . ? C23 C24 C25 C26 -0.3(4) . . . . ? C24 C25 C26 C27 0.6(4) . . . . ? C25 C26 C27 C22 0.1(4) . . . . ? C23 C22 C27 C26 -1.0(4) . . . . ? B2 C22 C27 C26 177.1(2) . . . . ? N2 N1 B1 C1 -4.9(2) . . . . ? C3 N1 B1 C1 -170.8(3) . . . . ? Ru1 N1 B1 C1 58.35(15) . . . . ? N2 N1 B1 C16 171.80(19) . . . . ? C3 N1 B1 C16 5.9(4) . . . . ? Ru1 N1 B1 C16 -124.9(2) . . . . ? N2 N1 B1 Ru1 -63.26(14) . . . . ? C3 N1 B1 Ru1 130.8(3) . . . . ? B2 C1 B1 N1 8.1(2) . . . . ? C2 C1 B1 N1 -176.5(2) . . . . ? Ru1 C1 B1 N1 -54.32(14) . . . . ? B2 C1 B1 C16 -168.0(2) . . . . ? C2 C1 B1 C16 7.4(4) . . . . ? Ru1 C1 B1 C16 129.6(3) . . . . ? B2 C1 B1 Ru1 62.40(16) . . . . ? C2 C1 B1 Ru1 -122.2(2) . . . . ? C21 C16 B1 N1 136.9(2) . . . . ? C17 C16 B1 N1 -49.3(3) . . . . ? C21 C16 B1 C1 -47.5(4) . . . . ? C17 C16 B1 C1 126.3(3) . . . . ? C21 C16 B1 Ru1 55.4(3) . . . . ? C17 C16 B1 Ru1 -130.8(2) . . . . ? N2 Ru1 B1 N1 38.39(12) . . . . ? C9 Ru1 B1 N1 -157.76(13) . . . . ? C10 Ru1 B1 N1 -115.61(14) . . . . ? C8 Ru1 B1 N1 167.44(15) . . . . ? C7 Ru1 B1 N1 -54.7(6) . . . . ? C6 Ru1 B1 N1 -77.58(17) . . . . ? C1 Ru1 B1 N1 118.61(19) . . . . ? B2 Ru1 B1 N1 81.44(14) . . . . ? N2 Ru1 B1 C1 -80.22(14) . . . . ? N1 Ru1 B1 C1 -118.61(19) . . . . ? C9 Ru1 B1 C1 83.63(16) . . . . ? C10 Ru1 B1 C1 125.78(14) . . . . ? C8 Ru1 B1 C1 48.8(2) . . . . ? C7 Ru1 B1 C1 -173.3(5) . . . . ? C6 Ru1 B1 C1 163.82(13) . . . . ? B2 Ru1 B1 C1 -37.16(13) . . . . ? N2 Ru1 B1 C16 148.3(3) . . . . ? N1 Ru1 B1 C16 109.9(3) . . . . ? C9 Ru1 B1 C16 -47.8(3) . . . . ? C10 Ru1 B1 C16 -5.7(3) . . . . ? C8 Ru1 B1 C16 -82.6(3) . . . . ? C7 Ru1 B1 C16 55.3(7) . . . . ? C6 Ru1 B1 C16 32.4(3) . . . . ? C1 Ru1 B1 C16 -131.5(3) . . . . ? B2 Ru1 B1 C16 -168.6(3) . . . . ? N1 N2 B2 C1 5.1(2) . . . . ? C5 N2 B2 C1 167.8(2) . . . . ? Ru1 N2 B2 C1 -58.35(15) . . . . ? N1 N2 B2 C22 -173.87(19) . . . . ? C5 N2 B2 C22 -11.1(4) . . . . ? Ru1 N2 B2 C22 122.7(2) . . . . ? N1 N2 B2 Ru1 63.44(14) . . . . ? C5 N2 B2 Ru1 -133.8(3) . . . . ? C2 C1 B2 N2 176.4(2) . . . . ? B1 C1 B2 N2 -8.1(2) . . . . ? Ru1 C1 B2 N2 54.16(14) . . . . ? C2 C1 B2 C22 -4.8(4) . . . . ? B1 C1 B2 C22 170.7(2) . . . . ? Ru1 C1 B2 C22 -127.1(3) . . . . ? C2 C1 B2 Ru1 122.3(2) . . . . ? B1 C1 B2 Ru1 -62.28(16) . . . . ? C23 C22 B2 N2 141.5(2) . . . . ? C27 C22 B2 N2 -36.5(3) . . . . ? C23 C22 B2 C1 -37.1(4) . . . . ? C27 C22 B2 C1 144.9(3) . . . . ? C23 C22 B2 Ru1 -137.8(2) . . . . ? C27 C22 B2 Ru1 44.2(3) . . . . ? N1 Ru1 B2 N2 -38.47(12) . . . . ? C9 Ru1 B2 N2 172.28(12) . . . . ? C10 Ru1 B2 N2 -160.5(3) . . . . ? C8 Ru1 B2 N2 132.57(13) . . . . ? C7 Ru1 B2 N2 91.53(14) . . . . ? C6 Ru1 B2 N2 61.1(3) . . . . ? C1 Ru1 B2 N2 -118.70(19) . . . . ? B1 Ru1 B2 N2 -81.26(14) . . . . ? N2 Ru1 B2 C1 118.70(19) . . . . ? N1 Ru1 B2 C1 80.23(14) . . . . ? C9 Ru1 B2 C1 -69.02(17) . . . . ? C10 Ru1 B2 C1 -41.8(4) . . . . ? C8 Ru1 B2 C1 -108.73(14) . . . . ? C7 Ru1 B2 C1 -149.77(13) . . . . ? C6 Ru1 B2 C1 179.76(19) . . . . ? B1 Ru1 B2 C1 37.44(13) . . . . ? N2 Ru1 B2 C22 -110.5(3) . . . . ? N1 Ru1 B2 C22 -149.0(2) . . . . ? C9 Ru1 B2 C22 61.8(3) . . . . ? C10 Ru1 B2 C22 89.0(4) . . . . ? C8 Ru1 B2 C22 22.1(2) . . . . ? C7 Ru1 B2 C22 -19.0(3) . . . . ? C6 Ru1 B2 C22 -49.4(3) . . . . ? C1 Ru1 B2 C22 130.8(3) . . . . ? B1 Ru1 B2 C22 168.2(2) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.625 _refine_diff_density_min -0.791 _refine_diff_density_rms 0.082 # Attachment '- 4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 697079' #TrackingRef '- 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H38 B4 Fe N4' _chemical_formula_weight 601.77 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.770(5) _cell_length_b 15.036(3) _cell_length_c 17.927(7) _cell_angle_alpha 90.00 _cell_angle_beta 105.487(14) _cell_angle_gamma 90.00 _cell_volume 3057.4(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6954 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 27.46 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1264 _exptl_absorpt_coefficient_mu 0.525 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9208 _exptl_absorpt_correction_T_max 0.9793 _exptl_absorpt_process_details 'SORTAV: (Blessing, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11847 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_sigmaI/netI 0.0721 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 27.46 _reflns_number_total 6954 _reflns_number_gt 4958 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+2.1900P] 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 6954 _refine_ls_number_parameters 390 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0477 _refine_ls_wR_factor_ref 0.1176 _refine_ls_wR_factor_gt 0.1028 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _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 0.49612(3) 0.26030(2) 0.428849(19) 0.01785(10) Uani 1 1 d . . . N1 N 0.36529(17) 0.34472(12) 0.42096(11) 0.0195(4) Uani 1 1 d . . . N2 N 0.46008(18) 0.36415(12) 0.48807(11) 0.0203(4) Uani 1 1 d . . . N3 N 0.61738(17) 0.17237(13) 0.47826(11) 0.0211(4) Uani 1 1 d . . . N4 N 0.50186(18) 0.14228(12) 0.47953(11) 0.0207(4) Uani 1 1 d . . . C1 C 0.5294(2) 0.38614(14) 0.37660(14) 0.0210(5) Uani 1 1 d . . . C2 C 0.6046(2) 0.40301(16) 0.32151(15) 0.0286(6) Uani 1 1 d . . . H2A H 0.6244 0.4664 0.3222 0.034 Uiso 1 1 calc R . . H2B H 0.5608 0.3856 0.2690 0.034 Uiso 1 1 calc R . . H2C H 0.6772 0.3680 0.3377 0.034 Uiso 1 1 calc R . . C3 C 0.2549(2) 0.33452(17) 0.44357(15) 0.0270(6) Uani 1 1 d . . . H3A H 0.2095 0.2826 0.4175 0.032 Uiso 1 1 calc R . . H3B H 0.2054 0.3885 0.4304 0.032 Uiso 1 1 calc R . . C4 C 0.2947(2) 0.32067(17) 0.53071(15) 0.0286(6) Uani 1 1 d . . . H4A H 0.3054 0.2566 0.5435 0.034 Uiso 1 1 calc R . . H4B H 0.2367 0.3458 0.5560 0.034 Uiso 1 1 calc R . . C5 C 0.4119(2) 0.37024(16) 0.55604(14) 0.0239(5) Uani 1 1 d . . . H5A H 0.3996 0.4330 0.5686 0.029 Uiso 1 1 calc R . . H5B H 0.4653 0.3416 0.6019 0.029 Uiso 1 1 calc R . . C6 C 0.3087(2) 0.35859(16) 0.26761(15) 0.0250(5) Uani 1 1 d . . . C7 C 0.3104(3) 0.42218(17) 0.21097(15) 0.0305(6) Uani 1 1 d . . . H7 H 0.3688 0.4674 0.2224 0.037 Uiso 1 1 calc R . . C8 C 0.2294(3) 0.42140(19) 0.13852(17) 0.0377(7) Uani 1 1 d . . . H8 H 0.2328 0.4657 0.1014 0.045 Uiso 1 1 calc R . . C9 C 0.1442(3) 0.3560(2) 0.12077(17) 0.0421(8) Uani 1 1 d . . . H9 H 0.0885 0.3555 0.0714 0.051 Uiso 1 1 calc R . . C10 C 0.1397(3) 0.2911(2) 0.17482(17) 0.0390(7) Uani 1 1 d . . . H10 H 0.0817 0.2456 0.1624 0.047 Uiso 1 1 calc R . . C11 C 0.2205(2) 0.29288(18) 0.24741(16) 0.0297(6) Uani 1 1 d . . . H11 H 0.2161 0.2486 0.2843 0.036 Uiso 1 1 calc R . . C12 C 0.6854(2) 0.41539(15) 0.52520(15) 0.0241(5) Uani 1 1 d . . . C13 C 0.7896(2) 0.4166(2) 0.50162(18) 0.0384(7) Uani 1 1 d . . . H13 H 0.7847 0.4081 0.4483 0.046 Uiso 1 1 calc R . . C14 C 0.8991(3) 0.4298(2) 0.5525(2) 0.0507(9) Uani 1 1 d . . . H14 H 0.9678 0.4294 0.5342 0.061 Uiso 1 1 calc R . . C15 C 0.9084(3) 0.4436(2) 0.63037(19) 0.0455(8) Uani 1 1 d . . . H15 H 0.9836 0.4514 0.6659 0.055 Uiso 1 1 calc R . . C16 C 0.8080(3) 0.44598(18) 0.65583(18) 0.0385(7) Uani 1 1 d . . . H16 H 0.8138 0.4572 0.7089 0.046 Uiso 1 1 calc R . . C17 C 0.6983(2) 0.43204(16) 0.60429(15) 0.0292(6) Uani 1 1 d . . . H17 H 0.6300 0.4338 0.6229 0.035 Uiso 1 1 calc R . . C18 C 0.5055(2) 0.15408(15) 0.34820(14) 0.0217(5) Uani 1 1 d . . . C19 C 0.4653(2) 0.16018(16) 0.26041(14) 0.0264(6) Uani 1 1 d . . . H19A H 0.4977 0.1100 0.2378 0.032 Uiso 1 1 calc R . . H19B H 0.4932 0.2161 0.2436 0.032 Uiso 1 1 calc R . . H19C H 0.3790 0.1583 0.2432 0.032 Uiso 1 1 calc R . . C20 C 0.6935(2) 0.17425(17) 0.55810(14) 0.0263(6) Uani 1 1 d . . . H20A H 0.7422 0.2289 0.5676 0.032 Uiso 1 1 calc R . . H20B H 0.7462 0.1217 0.5686 0.032 Uiso 1 1 calc R . . C21 C 0.6075(2) 0.17274(17) 0.60788(14) 0.0272(6) Uani 1 1 d . . . H21A H 0.5829 0.2337 0.6174 0.033 Uiso 1 1 calc R . . H21B H 0.6427 0.1435 0.6582 0.033 Uiso 1 1 calc R . . C22 C 0.5033(2) 0.11908(16) 0.55962(14) 0.0254(6) Uani 1 1 d . . . H22A H 0.5158 0.0545 0.5690 0.030 Uiso 1 1 calc R . . H22B H 0.4288 0.1368 0.5712 0.030 Uiso 1 1 calc R . . C23 C 0.7484(2) 0.19905(15) 0.37889(15) 0.0242(5) Uani 1 1 d . . . C24 C 0.7545(3) 0.2025(2) 0.30250(16) 0.0353(7) Uani 1 1 d . . . H24 H 0.6880 0.1837 0.2628 0.042 Uiso 1 1 calc R . . C25 C 0.8533(3) 0.2323(2) 0.28162(17) 0.0386(7) Uani 1 1 d . . . H25 H 0.8526 0.2345 0.2285 0.046 Uiso 1 1 calc R . . C26 C 0.9516(2) 0.2585(2) 0.33707(18) 0.0390(7) Uani 1 1 d . . . H26 H 1.0188 0.2804 0.3231 0.047 Uiso 1 1 calc R . . C27 C 0.9512(3) 0.2526(3) 0.41404(19) 0.0512(9) Uani 1 1 d . . . H27 H 1.0196 0.2690 0.4533 0.061 Uiso 1 1 calc R . . C28 C 0.8519(2) 0.2230(2) 0.43436(17) 0.0408(7) Uani 1 1 d . . . H28 H 0.8543 0.2188 0.4876 0.049 Uiso 1 1 calc R . . C29 C 0.3031(2) 0.08127(15) 0.38108(15) 0.0230(5) Uani 1 1 d . . . C30 C 0.2662(2) 0.02919(16) 0.31416(15) 0.0253(6) Uani 1 1 d . . . H30 H 0.3178 0.0223 0.2818 0.030 Uiso 1 1 calc R . . C31 C 0.1573(2) -0.01270(17) 0.29325(16) 0.0322(6) Uani 1 1 d . . . H31 H 0.1357 -0.0483 0.2479 0.039 Uiso 1 1 calc R . . C32 C 0.0807(3) -0.00228(18) 0.33886(18) 0.0373(7) Uani 1 1 d . . . H32 H 0.0054 -0.0299 0.3246 0.045 Uiso 1 1 calc R . . C33 C 0.1139(3) 0.04860(19) 0.40542(18) 0.0380(7) Uani 1 1 d . . . H33 H 0.0615 0.0556 0.4371 0.046 Uiso 1 1 calc R . . C34 C 0.2233(2) 0.08931(16) 0.42603(16) 0.0303(6) Uani 1 1 d . . . H34 H 0.2447 0.1237 0.4721 0.036 Uiso 1 1 calc R . . B1 B 0.3998(3) 0.36341(17) 0.34943(17) 0.0221(6) Uani 1 1 d . . . B2 B 0.5659(3) 0.39389(17) 0.46418(17) 0.0217(6) Uani 1 1 d . . . B3 B 0.6294(3) 0.17418(17) 0.39770(16) 0.0218(6) Uani 1 1 d . . . B4 B 0.4297(3) 0.12360(17) 0.39929(17) 0.0224(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 0.02190(19) 0.01772(17) 0.01500(17) 0.00049(13) 0.00679(14) 0.00000(13) N1 0.0186(11) 0.0221(9) 0.0176(10) 0.0005(8) 0.0048(8) -0.0009(8) N2 0.0253(11) 0.0206(9) 0.0163(10) 0.0000(8) 0.0079(9) -0.0011(8) N3 0.0208(11) 0.0247(10) 0.0179(10) 0.0004(8) 0.0053(9) -0.0011(8) N4 0.0231(11) 0.0225(10) 0.0186(11) 0.0009(8) 0.0091(9) -0.0005(8) C1 0.0287(14) 0.0165(10) 0.0200(13) 0.0031(9) 0.0104(11) 0.0003(9) C2 0.0359(16) 0.0274(13) 0.0253(14) 0.0042(11) 0.0131(12) -0.0009(11) C3 0.0235(14) 0.0319(13) 0.0287(14) -0.0003(11) 0.0122(12) -0.0012(11) C4 0.0325(15) 0.0320(13) 0.0271(14) -0.0005(11) 0.0181(12) -0.0011(11) C5 0.0318(15) 0.0237(12) 0.0201(13) 0.0016(10) 0.0133(11) 0.0018(10) C6 0.0260(14) 0.0287(12) 0.0212(13) -0.0005(10) 0.0078(11) 0.0079(10) C7 0.0361(16) 0.0325(14) 0.0235(14) 0.0021(11) 0.0090(12) 0.0068(11) C8 0.0444(18) 0.0438(16) 0.0256(15) 0.0065(13) 0.0104(14) 0.0158(14) C9 0.0385(18) 0.062(2) 0.0213(15) -0.0032(14) 0.0009(13) 0.0206(15) C10 0.0264(16) 0.0504(17) 0.0367(17) -0.0122(14) 0.0023(13) 0.0039(13) C11 0.0278(15) 0.0345(14) 0.0269(14) -0.0014(11) 0.0073(12) 0.0061(11) C12 0.0277(14) 0.0188(11) 0.0249(14) 0.0004(10) 0.0055(11) 0.0004(10) C13 0.0289(16) 0.0551(18) 0.0309(16) -0.0047(14) 0.0077(13) -0.0024(13) C14 0.0286(18) 0.074(2) 0.049(2) -0.0128(17) 0.0100(16) -0.0026(15) C15 0.0311(17) 0.0507(18) 0.045(2) -0.0090(15) -0.0067(15) 0.0023(14) C16 0.0420(18) 0.0343(15) 0.0328(17) -0.0062(13) -0.0012(14) 0.0001(13) C17 0.0322(15) 0.0276(13) 0.0260(15) -0.0018(11) 0.0047(12) -0.0012(11) C18 0.0289(14) 0.0178(11) 0.0188(12) -0.0022(9) 0.0070(11) 0.0015(10) C19 0.0335(15) 0.0281(13) 0.0200(13) -0.0024(10) 0.0116(11) 0.0005(11) C20 0.0294(15) 0.0307(13) 0.0167(13) 0.0031(10) 0.0023(11) 0.0018(11) C21 0.0343(15) 0.0288(13) 0.0181(13) 0.0026(10) 0.0061(11) 0.0027(11) C22 0.0334(15) 0.0270(12) 0.0186(13) 0.0056(10) 0.0117(12) 0.0008(11) C23 0.0263(14) 0.0217(12) 0.0263(14) 0.0009(10) 0.0097(11) 0.0042(10) C24 0.0318(16) 0.0509(17) 0.0251(15) -0.0059(13) 0.0105(13) -0.0087(13) C25 0.0359(17) 0.0550(18) 0.0290(15) -0.0017(14) 0.0160(13) -0.0036(14) C26 0.0252(15) 0.0541(18) 0.0422(18) 0.0015(15) 0.0166(13) -0.0006(13) C27 0.0230(15) 0.095(3) 0.0342(17) -0.0045(18) 0.0061(13) -0.0074(16) C28 0.0243(15) 0.072(2) 0.0274(15) 0.0037(15) 0.0087(12) 0.0005(14) C29 0.0298(14) 0.0165(11) 0.0239(13) 0.0035(10) 0.0094(11) 0.0007(9) C30 0.0286(14) 0.0239(12) 0.0229(13) 0.0012(10) 0.0062(11) 0.0016(10) C31 0.0341(16) 0.0290(13) 0.0273(15) 0.0030(11) -0.0023(13) -0.0016(11) C32 0.0287(16) 0.0356(15) 0.0435(18) 0.0086(13) 0.0026(14) -0.0052(12) C33 0.0328(16) 0.0400(16) 0.0463(19) 0.0029(14) 0.0195(14) -0.0041(13) C34 0.0359(16) 0.0275(13) 0.0309(15) -0.0017(11) 0.0149(13) -0.0037(11) B1 0.0287(16) 0.0193(12) 0.0198(14) 0.0009(11) 0.0093(12) 0.0020(11) B2 0.0275(16) 0.0144(12) 0.0243(15) 0.0004(11) 0.0087(13) -0.0005(11) B3 0.0280(16) 0.0172(12) 0.0218(15) 0.0006(11) 0.0094(12) 0.0047(11) B4 0.0283(16) 0.0149(12) 0.0234(15) -0.0014(11) 0.0061(13) 0.0037(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 N1 1.971(2) . ? Fe1 N3 1.973(2) . ? Fe1 N4 1.9864(19) . ? Fe1 N2 1.9965(19) . ? Fe1 C18 2.177(2) . ? Fe1 C1 2.192(2) . ? Fe1 B2 2.198(3) . ? Fe1 B1 2.203(3) . ? Fe1 B4 2.213(3) . ? Fe1 B3 2.217(3) . ? N1 N2 1.436(3) . ? N1 C3 1.469(3) . ? N1 B1 1.472(3) . ? N2 C5 1.478(3) . ? N2 B2 1.489(3) . ? N3 N4 1.439(3) . ? N3 C20 1.472(3) . ? N3 B3 1.488(3) . ? N4 C22 1.473(3) . ? N4 B4 1.489(4) . ? C1 C2 1.513(3) . ? C1 B1 1.511(4) . ? C1 B2 1.517(4) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.521(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.526(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.399(4) . ? C6 C11 1.408(4) . ? C6 B1 1.571(4) . ? C7 C8 1.391(4) . ? C7 H7 0.9500 . ? C8 C9 1.380(4) . ? C8 H8 0.9500 . ? C9 C10 1.386(4) . ? C9 H9 0.9500 . ? C10 C11 1.392(4) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.400(4) . ? C12 C17 1.408(4) . ? C12 B2 1.568(4) . ? C13 C14 1.379(4) . ? C13 H13 0.9500 . ? C14 C15 1.387(5) . ? C14 H14 0.9500 . ? C15 C16 1.376(4) . ? C15 H15 0.9500 . ? C16 C17 1.388(4) . ? C16 H16 0.9500 . ? C17 H17 0.9500 . ? C18 B4 1.510(4) . ? C18 C19 1.520(3) . ? C18 B3 1.521(4) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.519(4) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.528(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.392(4) . ? C23 C28 1.399(4) . ? C23 B3 1.571(4) . ? C24 C25 1.388(4) . ? C24 H24 0.9500 . ? C25 C26 1.367(4) . ? C25 H25 0.9500 . ? C26 C27 1.384(4) . ? C26 H26 0.9500 . ? C27 C28 1.387(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C34 1.397(4) . ? C29 C30 1.401(3) . ? C29 B4 1.572(4) . ? C30 C31 1.387(4) . ? C30 H30 0.9500 . ? C31 C32 1.379(4) . ? C31 H31 0.9500 . ? C32 C33 1.383(4) . ? C32 H32 0.9500 . ? C33 C34 1.383(4) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Fe1 N3 157.08(8) . . ? N1 Fe1 N4 122.58(8) . . ? N3 Fe1 N4 42.61(8) . . ? N1 Fe1 N2 42.41(8) . . ? N3 Fe1 N2 121.08(8) . . ? N4 Fe1 N2 116.21(8) . . ? N1 Fe1 C18 127.00(9) . . ? N3 Fe1 C18 69.38(9) . . ? N4 Fe1 C18 69.31(9) . . ? N2 Fe1 C18 169.31(9) . . ? N1 Fe1 C1 68.83(9) . . ? N3 Fe1 C1 125.43(9) . . ? N4 Fe1 C1 168.01(9) . . ? N2 Fe1 C1 68.88(8) . . ? C18 Fe1 C1 107.64(9) . . ? N1 Fe1 B2 69.92(10) . . ? N3 Fe1 B2 108.25(10) . . ? N4 Fe1 B2 136.06(10) . . ? N2 Fe1 B2 41.25(9) . . ? C18 Fe1 B2 141.32(10) . . ? C1 Fe1 B2 40.44(10) . . ? N1 Fe1 B1 40.83(9) . . ? N3 Fe1 B1 161.28(9) . . ? N4 Fe1 B1 150.81(10) . . ? N2 Fe1 B1 69.36(9) . . ? C18 Fe1 B1 101.28(10) . . ? C1 Fe1 B1 40.21(10) . . ? B2 Fe1 B1 68.35(11) . . ? N1 Fe1 B4 111.19(9) . . ? N3 Fe1 B4 69.65(9) . . ? N4 Fe1 B4 41.10(9) . . ? N2 Fe1 B4 137.92(10) . . ? C18 Fe1 B4 40.24(10) . . ? C1 Fe1 B4 142.32(10) . . ? B2 Fe1 B4 177.15(11) . . ? B1 Fe1 B4 114.27(11) . . ? N1 Fe1 B3 161.71(9) . . ? N3 Fe1 B3 41.09(9) . . ? N4 Fe1 B3 69.73(9) . . ? N2 Fe1 B3 148.84(10) . . ? C18 Fe1 B3 40.50(10) . . ? C1 Fe1 B3 100.22(10) . . ? B2 Fe1 B3 111.80(11) . . ? B1 Fe1 B3 121.64(11) . . ? B4 Fe1 B3 68.02(11) . . ? N2 N1 C3 109.68(18) . . ? N2 N1 B1 110.95(19) . . ? C3 N1 B1 137.0(2) . . ? N2 N1 Fe1 69.73(11) . . ? C3 N1 Fe1 130.13(15) . . ? B1 N1 Fe1 78.07(14) . . ? N1 N2 C5 108.66(18) . . ? N1 N2 B2 110.02(19) . . ? C5 N2 B2 138.9(2) . . ? N1 N2 Fe1 67.86(11) . . ? C5 N2 Fe1 132.05(14) . . ? B2 N2 Fe1 76.66(13) . . ? N4 N3 C20 108.86(18) . . ? N4 N3 B3 110.84(19) . . ? C20 N3 B3 138.8(2) . . ? N4 N3 Fe1 69.18(11) . . ? C20 N3 Fe1 127.09(16) . . ? B3 N3 Fe1 78.27(13) . . ? N3 N4 C22 108.95(18) . . ? N3 N4 B4 110.00(19) . . ? C22 N4 B4 138.8(2) . . ? N3 N4 Fe1 68.21(11) . . ? C22 N4 Fe1 130.34(15) . . ? B4 N4 Fe1 77.63(13) . . ? C2 C1 B1 122.9(2) . . ? C2 C1 B2 127.5(2) . . ? B1 C1 B2 109.5(2) . . ? C2 C1 Fe1 128.75(16) . . ? B1 C1 Fe1 70.28(13) . . ? B2 C1 Fe1 69.98(13) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 104.2(2) . . ? N1 C3 H3A 110.9 . . ? C4 C3 H3A 110.9 . . ? N1 C3 H3B 110.9 . . ? C4 C3 H3B 110.9 . . ? H3A C3 H3B 108.9 . . ? C3 C4 C5 104.2(2) . . ? C3 C4 H4A 110.9 . . ? C5 C4 H4A 110.9 . . ? C3 C4 H4B 110.9 . . ? C5 C4 H4B 110.9 . . ? H4A C4 H4B 108.9 . . ? N2 C5 C4 103.87(19) . . ? N2 C5 H5A 111.0 . . ? C4 C5 H5A 111.0 . . ? N2 C5 H5B 111.0 . . ? C4 C5 H5B 111.0 . . ? H5A C5 H5B 109.0 . . ? C7 C6 C11 116.4(2) . . ? C7 C6 B1 120.5(2) . . ? C11 C6 B1 123.0(2) . . ? C8 C7 C6 122.2(3) . . ? C8 C7 H7 118.9 . . ? C6 C7 H7 118.9 . . ? C9 C8 C7 119.7(3) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 120.1(3) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? C9 C10 C11 119.7(3) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C10 C11 C6 121.8(3) . . ? C10 C11 H11 119.1 . . ? C6 C11 H11 119.1 . . ? C13 C12 C17 115.8(2) . . ? C13 C12 B2 119.2(2) . . ? C17 C12 B2 125.1(2) . . ? C14 C13 C12 122.8(3) . . ? C14 C13 H13 118.6 . . ? C12 C13 H13 118.6 . . ? C13 C14 C15 119.7(3) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C16 C15 C14 119.6(3) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 C17 120.2(3) . . ? C15 C16 H16 119.9 . . ? C17 C16 H16 119.9 . . ? C16 C17 C12 121.9(3) . . ? C16 C17 H17 119.1 . . ? C12 C17 H17 119.1 . . ? B4 C18 C19 125.1(2) . . ? B4 C18 B3 109.6(2) . . ? C19 C18 B3 125.2(2) . . ? B4 C18 Fe1 71.16(13) . . ? C19 C18 Fe1 125.89(16) . . ? B3 C18 Fe1 71.17(13) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N3 C20 C21 104.0(2) . . ? N3 C20 H20A 111.0 . . ? C21 C20 H20A 111.0 . . ? N3 C20 H20B 111.0 . . ? C21 C20 H20B 111.0 . . ? H20A C20 H20B 109.0 . . ? C20 C21 C22 103.6(2) . . ? C20 C21 H21A 111.0 . . ? C22 C21 H21A 111.0 . . ? C20 C21 H21B 111.0 . . ? C22 C21 H21B 111.0 . . ? H21A C21 H21B 109.0 . . ? N4 C22 C21 103.03(19) . . ? N4 C22 H22A 111.2 . . ? C21 C22 H22A 111.2 . . ? N4 C22 H22B 111.2 . . ? C21 C22 H22B 111.2 . . ? H22A C22 H22B 109.1 . . ? C24 C23 C28 115.2(2) . . ? C24 C23 B3 120.3(2) . . ? C28 C23 B3 124.5(2) . . ? C25 C24 C23 123.0(3) . . ? C25 C24 H24 118.5 . . ? C23 C24 H24 118.5 . . ? C26 C25 C24 120.3(3) . . ? C26 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C25 C26 C27 118.6(3) . . ? C25 C26 H26 120.7 . . ? C27 C26 H26 120.7 . . ? C26 C27 C28 120.7(3) . . ? C26 C27 H27 119.7 . . ? C28 C27 H27 119.7 . . ? C27 C28 C23 122.1(3) . . ? C27 C28 H28 119.0 . . ? C23 C28 H28 119.0 . . ? C34 C29 C30 116.1(2) . . ? C34 C29 B4 126.2(2) . . ? C30 C29 B4 117.7(2) . . ? C31 C30 C29 122.6(2) . . ? C31 C30 H30 118.7 . . ? C29 C30 H30 118.7 . . ? C32 C31 C30 119.5(3) . . ? C32 C31 H31 120.3 . . ? C30 C31 H31 120.3 . . ? C31 C32 C33 119.7(3) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? C34 C33 C32 120.3(3) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C29 121.9(3) . . ? C33 C34 H34 119.0 . . ? C29 C34 H34 119.0 . . ? N1 B1 C1 104.6(2) . . ? N1 B1 C6 121.7(2) . . ? C1 B1 C6 133.7(2) . . ? N1 B1 Fe1 61.10(12) . . ? C1 B1 Fe1 69.52(14) . . ? C6 B1 Fe1 132.55(18) . . ? N2 B2 C1 104.3(2) . . ? N2 B2 C12 121.6(2) . . ? C1 B2 C12 133.7(2) . . ? N2 B2 Fe1 62.10(12) . . ? C1 B2 Fe1 69.58(13) . . ? C12 B2 Fe1 125.86(17) . . ? N3 B3 C18 103.8(2) . . ? N3 B3 C23 122.2(2) . . ? C18 B3 C23 133.9(2) . . ? N3 B3 Fe1 60.64(12) . . ? C18 B3 Fe1 68.33(13) . . ? C23 B3 Fe1 130.26(17) . . ? N4 B4 C18 104.6(2) . . ? N4 B4 C29 122.8(2) . . ? C18 B4 C29 132.6(2) . . ? N4 B4 Fe1 61.27(12) . . ? C18 B4 Fe1 68.60(13) . . ? C29 B4 Fe1 132.90(17) . . ? 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 N3 Fe1 N1 N2 51.4(2) . . . . ? N4 Fe1 N1 N2 94.44(13) . . . . ? C18 Fe1 N1 N2 -178.04(11) . . . . ? C1 Fe1 N1 N2 -81.44(12) . . . . ? B2 Fe1 N1 N2 -38.11(12) . . . . ? B1 Fe1 N1 N2 -117.88(17) . . . . ? B4 Fe1 N1 N2 139.09(12) . . . . ? B3 Fe1 N1 N2 -137.0(3) . . . . ? N3 Fe1 N1 C3 -47.7(3) . . . . ? N4 Fe1 N1 C3 -4.7(2) . . . . ? N2 Fe1 N1 C3 -99.1(2) . . . . ? C18 Fe1 N1 C3 82.9(2) . . . . ? C1 Fe1 N1 C3 179.5(2) . . . . ? B2 Fe1 N1 C3 -137.2(2) . . . . ? B1 Fe1 N1 C3 143.0(3) . . . . ? B4 Fe1 N1 C3 40.0(2) . . . . ? B3 Fe1 N1 C3 123.9(3) . . . . ? N3 Fe1 N1 B1 169.3(2) . . . . ? N4 Fe1 N1 B1 -147.68(14) . . . . ? N2 Fe1 N1 B1 117.88(17) . . . . ? C18 Fe1 N1 B1 -60.17(17) . . . . ? C1 Fe1 N1 B1 36.44(14) . . . . ? B2 Fe1 N1 B1 79.77(15) . . . . ? B4 Fe1 N1 B1 -103.03(15) . . . . ? B3 Fe1 N1 B1 -19.1(3) . . . . ? C3 N1 N2 C5 -2.0(2) . . . . ? B1 N1 N2 C5 163.43(18) . . . . ? Fe1 N1 N2 C5 -128.74(15) . . . . ? C3 N1 N2 B2 -167.72(19) . . . . ? B1 N1 N2 B2 -2.2(2) . . . . ? Fe1 N1 N2 B2 65.58(15) . . . . ? C3 N1 N2 Fe1 126.70(17) . . . . ? B1 N1 N2 Fe1 -67.83(15) . . . . ? N3 Fe1 N2 N1 -159.18(11) . . . . ? N4 Fe1 N2 N1 -110.56(12) . . . . ? C18 Fe1 N2 N1 8.5(5) . . . . ? C1 Fe1 N2 N1 81.30(13) . . . . ? B2 Fe1 N2 N1 118.45(18) . . . . ? B1 Fe1 N2 N1 38.14(12) . . . . ? B4 Fe1 N2 N1 -65.65(17) . . . . ? B3 Fe1 N2 N1 155.56(17) . . . . ? N1 Fe1 N2 C5 95.6(2) . . . . ? N3 Fe1 N2 C5 -63.5(2) . . . . ? N4 Fe1 N2 C5 -14.9(2) . . . . ? C18 Fe1 N2 C5 104.1(5) . . . . ? C1 Fe1 N2 C5 176.9(2) . . . . ? B2 Fe1 N2 C5 -145.9(3) . . . . ? B1 Fe1 N2 C5 133.8(2) . . . . ? B4 Fe1 N2 C5 30.0(3) . . . . ? B3 Fe1 N2 C5 -108.8(2) . . . . ? N1 Fe1 N2 B2 -118.45(18) . . . . ? N3 Fe1 N2 B2 82.38(15) . . . . ? N4 Fe1 N2 B2 130.99(14) . . . . ? C18 Fe1 N2 B2 -110.0(5) . . . . ? C1 Fe1 N2 B2 -37.15(14) . . . . ? B1 Fe1 N2 B2 -80.31(15) . . . . ? B4 Fe1 N2 B2 175.91(16) . . . . ? B3 Fe1 N2 B2 37.1(2) . . . . ? N1 Fe1 N3 N4 58.1(2) . . . . ? N2 Fe1 N3 N4 96.11(13) . . . . ? C18 Fe1 N3 N4 -81.46(13) . . . . ? C1 Fe1 N3 N4 -178.91(12) . . . . ? B2 Fe1 N3 N4 139.58(13) . . . . ? B1 Fe1 N3 N4 -144.1(3) . . . . ? B4 Fe1 N3 N4 -38.38(13) . . . . ? B3 Fe1 N3 N4 -117.89(18) . . . . ? N1 Fe1 N3 C20 -40.3(3) . . . . ? N4 Fe1 N3 C20 -98.4(2) . . . . ? N2 Fe1 N3 C20 -2.3(2) . . . . ? C18 Fe1 N3 C20 -179.9(2) . . . . ? C1 Fe1 N3 C20 82.7(2) . . . . ? B2 Fe1 N3 C20 41.2(2) . . . . ? B1 Fe1 N3 C20 117.5(3) . . . . ? B4 Fe1 N3 C20 -136.8(2) . . . . ? B3 Fe1 N3 C20 143.7(3) . . . . ? N1 Fe1 N3 B3 175.99(19) . . . . ? N4 Fe1 N3 B3 117.89(18) . . . . ? N2 Fe1 N3 B3 -146.00(14) . . . . ? C18 Fe1 N3 B3 36.43(14) . . . . ? C1 Fe1 N3 B3 -61.02(16) . . . . ? B2 Fe1 N3 B3 -102.53(15) . . . . ? B1 Fe1 N3 B3 -26.2(3) . . . . ? B4 Fe1 N3 B3 79.51(15) . . . . ? C20 N3 N4 C22 -3.4(2) . . . . ? B3 N3 N4 C22 165.32(18) . . . . ? Fe1 N3 N4 C22 -126.86(16) . . . . ? C20 N3 N4 B4 -169.51(18) . . . . ? B3 N3 N4 B4 -0.8(2) . . . . ? Fe1 N3 N4 B4 66.99(15) . . . . ? C20 N3 N4 Fe1 123.50(17) . . . . ? B3 N3 N4 Fe1 -67.82(15) . . . . ? N1 Fe1 N4 N3 -156.90(11) . . . . ? N2 Fe1 N4 N3 -108.35(13) . . . . ? C18 Fe1 N4 N3 81.63(13) . . . . ? C1 Fe1 N4 N3 4.3(5) . . . . ? B2 Fe1 N4 N3 -62.54(17) . . . . ? B1 Fe1 N4 N3 157.32(18) . . . . ? B4 Fe1 N4 N3 117.69(18) . . . . ? B3 Fe1 N4 N3 38.26(13) . . . . ? N1 Fe1 N4 C22 -60.0(2) . . . . ? N3 Fe1 N4 C22 96.9(2) . . . . ? N2 Fe1 N4 C22 -11.5(2) . . . . ? C18 Fe1 N4 C22 178.5(2) . . . . ? C1 Fe1 N4 C22 101.1(4) . . . . ? B2 Fe1 N4 C22 34.3(3) . . . . ? B1 Fe1 N4 C22 -105.8(3) . . . . ? B4 Fe1 N4 C22 -145.5(3) . . . . ? B3 Fe1 N4 C22 135.1(2) . . . . ? N1 Fe1 N4 B4 85.41(15) . . . . ? N3 Fe1 N4 B4 -117.69(18) . . . . ? N2 Fe1 N4 B4 133.96(14) . . . . ? C18 Fe1 N4 B4 -36.06(14) . . . . ? C1 Fe1 N4 B4 -113.4(4) . . . . ? B2 Fe1 N4 B4 179.77(16) . . . . ? B1 Fe1 N4 B4 39.6(2) . . . . ? B3 Fe1 N4 B4 -79.43(15) . . . . ? N1 Fe1 C1 C2 -153.9(2) . . . . ? N3 Fe1 C1 C2 46.6(3) . . . . ? N4 Fe1 C1 C2 43.1(5) . . . . ? N2 Fe1 C1 C2 160.5(2) . . . . ? C18 Fe1 C1 C2 -30.2(2) . . . . ? B2 Fe1 C1 C2 122.6(3) . . . . ? B1 Fe1 C1 C2 -116.9(3) . . . . ? B4 Fe1 C1 C2 -56.2(3) . . . . ? B3 Fe1 C1 C2 10.9(2) . . . . ? N1 Fe1 C1 B1 -36.98(14) . . . . ? N3 Fe1 C1 B1 163.52(14) . . . . ? N4 Fe1 C1 B1 160.0(4) . . . . ? N2 Fe1 C1 B1 -82.62(15) . . . . ? C18 Fe1 C1 B1 86.66(15) . . . . ? B2 Fe1 C1 B1 -120.5(2) . . . . ? B4 Fe1 C1 B1 60.7(2) . . . . ? B3 Fe1 C1 B1 127.77(15) . . . . ? N1 Fe1 C1 B2 83.50(15) . . . . ? N3 Fe1 C1 B2 -75.99(16) . . . . ? N4 Fe1 C1 B2 -79.5(4) . . . . ? N2 Fe1 C1 B2 37.86(14) . . . . ? C18 Fe1 C1 B2 -152.85(15) . . . . ? B1 Fe1 C1 B2 120.5(2) . . . . ? B4 Fe1 C1 B2 -178.86(17) . . . . ? B3 Fe1 C1 B2 -111.74(16) . . . . ? N2 N1 C3 C4 -17.0(2) . . . . ? B1 N1 C3 C4 -176.9(2) . . . . ? Fe1 N1 C3 C4 62.7(3) . . . . ? N1 C3 C4 C5 28.7(2) . . . . ? N1 N2 C5 C4 20.1(2) . . . . ? B2 N2 C5 C4 179.4(3) . . . . ? Fe1 N2 C5 C4 -56.5(3) . . . . ? C3 C4 C5 N2 -29.9(2) . . . . ? C11 C6 C7 C8 0.3(4) . . . . ? B1 C6 C7 C8 -178.5(2) . . . . ? C6 C7 C8 C9 -0.2(4) . . . . ? C7 C8 C9 C10 -0.3(4) . . . . ? C8 C9 C10 C11 0.8(4) . . . . ? C9 C10 C11 C6 -0.8(4) . . . . ? C7 C6 C11 C10 0.3(4) . . . . ? B1 C6 C11 C10 178.9(2) . . . . ? C17 C12 C13 C14 2.5(4) . . . . ? B2 C12 C13 C14 -176.1(3) . . . . ? C12 C13 C14 C15 -0.9(5) . . . . ? C13 C14 C15 C16 -1.4(5) . . . . ? C14 C15 C16 C17 1.9(5) . . . . ? C15 C16 C17 C12 -0.1(4) . . . . ? C13 C12 C17 C16 -2.0(4) . . . . ? B2 C12 C17 C16 176.5(2) . . . . ? N1 Fe1 C18 B4 -79.07(17) . . . . ? N3 Fe1 C18 B4 82.50(15) . . . . ? N4 Fe1 C18 B4 36.80(14) . . . . ? N2 Fe1 C18 B4 -86.2(5) . . . . ? C1 Fe1 C18 B4 -155.48(15) . . . . ? B2 Fe1 C18 B4 176.25(17) . . . . ? B1 Fe1 C18 B4 -114.40(16) . . . . ? B3 Fe1 C18 B4 119.4(2) . . . . ? N1 Fe1 C18 C19 41.1(2) . . . . ? N3 Fe1 C18 C19 -157.3(2) . . . . ? N4 Fe1 C18 C19 157.0(2) . . . . ? N2 Fe1 C18 C19 34.0(6) . . . . ? C1 Fe1 C18 C19 -35.3(2) . . . . ? B2 Fe1 C18 C19 -63.5(3) . . . . ? B1 Fe1 C18 C19 5.8(2) . . . . ? B4 Fe1 C18 C19 120.2(3) . . . . ? B3 Fe1 C18 C19 -120.4(3) . . . . ? N1 Fe1 C18 B3 161.50(13) . . . . ? N3 Fe1 C18 B3 -36.94(13) . . . . ? N4 Fe1 C18 B3 -82.64(15) . . . . ? N2 Fe1 C18 B3 154.4(4) . . . . ? C1 Fe1 C18 B3 85.09(15) . . . . ? B2 Fe1 C18 B3 56.8(2) . . . . ? B1 Fe1 C18 B3 126.17(15) . . . . ? B4 Fe1 C18 B3 -119.4(2) . . . . ? N4 N3 C20 C21 -17.8(2) . . . . ? B3 N3 C20 C21 178.3(2) . . . . ? Fe1 N3 C20 C21 59.9(2) . . . . ? N3 C20 C21 C22 31.3(2) . . . . ? N3 N4 C22 C21 22.9(2) . . . . ? B4 N4 C22 C21 -177.0(3) . . . . ? Fe1 N4 C22 C21 -54.2(3) . . . . ? C20 C21 C22 N4 -33.1(2) . . . . ? C28 C23 C24 C25 -3.5(4) . . . . ? B3 C23 C24 C25 173.6(3) . . . . ? C23 C24 C25 C26 1.2(5) . . . . ? C24 C25 C26 C27 1.6(5) . . . . ? C25 C26 C27 C28 -1.7(5) . . . . ? C26 C27 C28 C23 -0.8(5) . . . . ? C24 C23 C28 C27 3.3(4) . . . . ? B3 C23 C28 C27 -173.6(3) . . . . ? C34 C29 C30 C31 -0.3(4) . . . . ? B4 C29 C30 C31 178.8(2) . . . . ? C29 C30 C31 C32 1.0(4) . . . . ? C30 C31 C32 C33 -1.0(4) . . . . ? C31 C32 C33 C34 0.4(4) . . . . ? C32 C33 C34 C29 0.3(4) . . . . ? C30 C29 C34 C33 -0.3(4) . . . . ? B4 C29 C34 C33 -179.3(2) . . . . ? N2 N1 B1 C1 6.4(2) . . . . ? C3 N1 B1 C1 166.2(2) . . . . ? Fe1 N1 B1 C1 -56.16(16) . . . . ? N2 N1 B1 C6 -172.9(2) . . . . ? C3 N1 B1 C6 -13.1(4) . . . . ? Fe1 N1 B1 C6 124.5(2) . . . . ? N2 N1 B1 Fe1 62.61(14) . . . . ? C3 N1 B1 Fe1 -137.6(3) . . . . ? C2 C1 B1 N1 175.0(2) . . . . ? B2 C1 B1 N1 -8.3(2) . . . . ? Fe1 C1 B1 N1 50.92(14) . . . . ? C2 C1 B1 C6 -5.8(4) . . . . ? B2 C1 B1 C6 170.9(3) . . . . ? Fe1 C1 B1 C6 -129.9(3) . . . . ? C2 C1 B1 Fe1 124.1(2) . . . . ? B2 C1 B1 Fe1 -59.18(16) . . . . ? C7 C6 B1 N1 139.4(2) . . . . ? C11 C6 B1 N1 -39.2(3) . . . . ? C7 C6 B1 C1 -39.6(4) . . . . ? C11 C6 B1 C1 141.7(3) . . . . ? C7 C6 B1 Fe1 -142.3(2) . . . . ? C11 C6 B1 Fe1 39.0(4) . . . . ? N3 Fe1 B1 N1 -167.0(2) . . . . ? N4 Fe1 B1 N1 67.5(2) . . . . ? N2 Fe1 B1 N1 -39.58(12) . . . . ? C18 Fe1 B1 N1 135.05(13) . . . . ? C1 Fe1 B1 N1 -120.90(19) . . . . ? B2 Fe1 B1 N1 -83.94(15) . . . . ? B4 Fe1 B1 N1 94.86(15) . . . . ? B3 Fe1 B1 N1 173.07(13) . . . . ? N1 Fe1 B1 C1 120.90(19) . . . . ? N3 Fe1 B1 C1 -46.1(3) . . . . ? N4 Fe1 B1 C1 -171.61(16) . . . . ? N2 Fe1 B1 C1 81.33(14) . . . . ? C18 Fe1 B1 C1 -104.04(14) . . . . ? B2 Fe1 B1 C1 36.97(14) . . . . ? B4 Fe1 B1 C1 -144.23(14) . . . . ? B3 Fe1 B1 C1 -66.03(17) . . . . ? N1 Fe1 B1 C6 -108.0(3) . . . . ? N3 Fe1 B1 C6 85.0(4) . . . . ? N4 Fe1 B1 C6 -40.5(4) . . . . ? N2 Fe1 B1 C6 -147.5(3) . . . . ? C18 Fe1 B1 C6 27.1(3) . . . . ? C1 Fe1 B1 C6 131.1(3) . . . . ? B2 Fe1 B1 C6 168.1(3) . . . . ? B4 Fe1 B1 C6 -13.1(3) . . . . ? B3 Fe1 B1 C6 65.1(3) . . . . ? N1 N2 B2 C1 -3.0(2) . . . . ? C5 N2 B2 C1 -162.1(2) . . . . ? Fe1 N2 B2 C1 57.14(15) . . . . ? N1 N2 B2 C12 -176.98(19) . . . . ? C5 N2 B2 C12 23.9(4) . . . . ? Fe1 N2 B2 C12 -116.9(2) . . . . ? N1 N2 B2 Fe1 -60.09(13) . . . . ? C5 N2 B2 Fe1 140.8(3) . . . . ? C2 C1 B2 N2 -176.4(2) . . . . ? B1 C1 B2 N2 7.0(2) . . . . ? Fe1 C1 B2 N2 -52.38(14) . . . . ? C2 C1 B2 C12 -3.5(4) . . . . ? B1 C1 B2 C12 179.9(2) . . . . ? Fe1 C1 B2 C12 120.6(3) . . . . ? C2 C1 B2 Fe1 -124.1(2) . . . . ? B1 C1 B2 Fe1 59.36(16) . . . . ? C13 C12 B2 N2 160.8(2) . . . . ? C17 C12 B2 N2 -17.6(4) . . . . ? C13 C12 B2 C1 -11.2(4) . . . . ? C17 C12 B2 C1 170.4(2) . . . . ? C13 C12 B2 Fe1 84.3(3) . . . . ? C17 C12 B2 Fe1 -94.1(3) . . . . ? N1 Fe1 B2 N2 39.16(12) . . . . ? N3 Fe1 B2 N2 -116.64(13) . . . . ? N4 Fe1 B2 N2 -77.40(18) . . . . ? C18 Fe1 B2 N2 163.81(14) . . . . ? C1 Fe1 B2 N2 119.7(2) . . . . ? B1 Fe1 B2 N2 82.96(15) . . . . ? B4 Fe1 B2 N2 -74(2) . . . . ? B3 Fe1 B2 N2 -160.35(13) . . . . ? N1 Fe1 B2 C1 -80.57(14) . . . . ? N3 Fe1 B2 C1 123.64(14) . . . . ? N4 Fe1 B2 C1 162.88(13) . . . . ? N2 Fe1 B2 C1 -119.7(2) . . . . ? C18 Fe1 B2 C1 44.1(2) . . . . ? B1 Fe1 B2 C1 -36.76(14) . . . . ? B4 Fe1 B2 C1 166(2) . . . . ? B3 Fe1 B2 C1 79.93(16) . . . . ? N1 Fe1 B2 C12 149.6(2) . . . . ? N3 Fe1 B2 C12 -6.2(2) . . . . ? N4 Fe1 B2 C12 33.1(3) . . . . ? N2 Fe1 B2 C12 110.5(3) . . . . ? C18 Fe1 B2 C12 -85.7(3) . . . . ? C1 Fe1 B2 C12 -129.8(3) . . . . ? B1 Fe1 B2 C12 -166.6(3) . . . . ? B4 Fe1 B2 C12 36(2) . . . . ? B3 Fe1 B2 C12 -49.9(2) . . . . ? N4 N3 B3 C18 7.2(2) . . . . ? C20 N3 B3 C18 170.8(3) . . . . ? Fe1 N3 B3 C18 -54.96(15) . . . . ? N4 N3 B3 C23 -176.4(2) . . . . ? C20 N3 B3 C23 -12.8(4) . . . . ? Fe1 N3 B3 C23 121.5(2) . . . . ? N4 N3 B3 Fe1 62.12(14) . . . . ? C20 N3 B3 Fe1 -134.2(3) . . . . ? B4 C18 B3 N3 -10.9(2) . . . . ? C19 C18 B3 N3 171.3(2) . . . . ? Fe1 C18 B3 N3 50.16(14) . . . . ? B4 C18 B3 C23 173.3(2) . . . . ? C19 C18 B3 C23 -4.5(4) . . . . ? Fe1 C18 B3 C23 -125.6(3) . . . . ? B4 C18 B3 Fe1 -61.06(16) . . . . ? C19 C18 B3 Fe1 121.2(2) . . . . ? C24 C23 B3 N3 -178.0(2) . . . . ? C28 C23 B3 N3 -1.2(4) . . . . ? C24 C23 B3 C18 -2.9(4) . . . . ? C28 C23 B3 C18 174.0(3) . . . . ? C24 C23 B3 Fe1 -101.1(3) . . . . ? C28 C23 B3 Fe1 75.8(3) . . . . ? N1 Fe1 B3 N3 -175.0(2) . . . . ? N4 Fe1 B3 N3 -39.64(12) . . . . ? N2 Fe1 B3 N3 67.8(2) . . . . ? C18 Fe1 B3 N3 -121.16(19) . . . . ? C1 Fe1 B3 N3 133.59(13) . . . . ? B2 Fe1 B3 N3 93.13(15) . . . . ? B1 Fe1 B3 N3 170.41(13) . . . . ? B4 Fe1 B3 N3 -83.81(14) . . . . ? N1 Fe1 B3 C18 -53.9(3) . . . . ? N3 Fe1 B3 C18 121.16(19) . . . . ? N4 Fe1 B3 C18 81.52(14) . . . . ? N2 Fe1 B3 C18 -171.08(15) . . . . ? C1 Fe1 B3 C18 -105.25(14) . . . . ? B2 Fe1 B3 C18 -145.71(14) . . . . ? B1 Fe1 B3 C18 -68.43(17) . . . . ? B4 Fe1 B3 C18 37.35(14) . . . . ? N1 Fe1 B3 C23 76.0(4) . . . . ? N3 Fe1 B3 C23 -109.0(3) . . . . ? N4 Fe1 B3 C23 -148.7(3) . . . . ? N2 Fe1 B3 C23 -41.3(3) . . . . ? C18 Fe1 B3 C23 129.8(3) . . . . ? C1 Fe1 B3 C23 24.6(3) . . . . ? B2 Fe1 B3 C23 -15.9(3) . . . . ? B1 Fe1 B3 C23 61.4(3) . . . . ? B4 Fe1 B3 C23 167.2(3) . . . . ? N3 N4 B4 C18 -6.0(2) . . . . ? C22 N4 B4 C18 -165.9(3) . . . . ? Fe1 N4 B4 C18 55.09(15) . . . . ? N3 N4 B4 C29 174.19(19) . . . . ? C22 N4 B4 C29 14.3(4) . . . . ? Fe1 N4 B4 C29 -124.8(2) . . . . ? N3 N4 B4 Fe1 -61.04(13) . . . . ? C22 N4 B4 Fe1 139.0(3) . . . . ? C19 C18 B4 N4 -171.7(2) . . . . ? B3 C18 B4 N4 10.5(2) . . . . ? Fe1 C18 B4 N4 -50.56(14) . . . . ? C19 C18 B4 C29 8.1(4) . . . . ? B3 C18 B4 C29 -169.7(2) . . . . ? Fe1 C18 B4 C29 129.3(3) . . . . ? C19 C18 B4 Fe1 -121.2(2) . . . . ? B3 C18 B4 Fe1 61.07(16) . . . . ? C34 C29 B4 N4 28.5(4) . . . . ? C30 C29 B4 N4 -150.4(2) . . . . ? C34 C29 B4 C18 -151.3(3) . . . . ? C30 C29 B4 C18 29.7(4) . . . . ? C34 C29 B4 Fe1 -51.0(4) . . . . ? C30 C29 B4 Fe1 130.0(2) . . . . ? N1 Fe1 B4 N4 -115.73(13) . . . . ? N3 Fe1 B4 N4 39.75(12) . . . . ? N2 Fe1 B4 N4 -74.50(18) . . . . ? C18 Fe1 B4 N4 121.5(2) . . . . ? C1 Fe1 B4 N4 161.83(14) . . . . ? B2 Fe1 B4 N4 -3(2) . . . . ? B1 Fe1 B4 N4 -160.05(13) . . . . ? B3 Fe1 B4 N4 83.93(15) . . . . ? N1 Fe1 B4 C18 122.75(14) . . . . ? N3 Fe1 B4 C18 -81.77(15) . . . . ? N4 Fe1 B4 C18 -121.5(2) . . . . ? N2 Fe1 B4 C18 163.97(13) . . . . ? C1 Fe1 B4 C18 40.3(2) . . . . ? B2 Fe1 B4 C18 -125(2) . . . . ? B1 Fe1 B4 C18 78.43(17) . . . . ? B3 Fe1 B4 C18 -37.59(14) . . . . ? N1 Fe1 B4 C29 -6.2(3) . . . . ? N3 Fe1 B4 C29 149.3(3) . . . . ? N4 Fe1 B4 C29 109.5(3) . . . . ? N2 Fe1 B4 C29 35.0(3) . . . . ? C18 Fe1 B4 C29 -129.0(3) . . . . ? C1 Fe1 B4 C29 -88.7(3) . . . . ? B2 Fe1 B4 C29 106(2) . . . . ? B1 Fe1 B4 C29 -50.5(3) . . . . ? B3 Fe1 B4 C29 -166.6(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.396 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.066