# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Timo J.J. Sciarone' ; Dutch Polymer Institute, Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Auke Meetsma' ; Dutch Polymer Institute, Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Bart Hessen' ; Dutch Polymer Institute, Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; 'Jan H. Teuben' ; Dutch Polymer Institute, Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_name 'Prof Bart Hessen' _publ_contact_author_address ; Dutch Polymer Institute, Centre for Catalytic Olefin Polymerisation, Stratingh Institute of Chemistry and Chemical Engineering, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email HESSEN@CHEM.RUG.NL _publ_requested_journal 'Chemical Communications' # Publication choise FI FM FO CI CM CO _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2002-05-07 Consider this CIF submission for depostion of the X-ray structure of a manuscript to be submitted to : Chemical Communications (Our Compound_Identification_Code : CP636) ; # 3. TITLE AND AUTHOR LIST _publ_section_title ; Benzyl anion abstraction from a (\B-diiminato)Fe(II) benzyl complex ; #=============================================================================== _publ_section_references ; Beurskens, P.T., Beurskens, G., Gelder, R. de Garcia-Granda, S. Gould, R.O. Israel, & Smits, J.M.M. (1999). The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Bruker, (2000). SMART, SAINT, SADABS, XPREP and SHELXTL/NT. Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA. International Tables for Crystallography (1983). Vol. A. Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel. (Present distributor Kluwer Academic Publishers, Dordrecht). International Tables for Crystallography (1992). Vol. C. Edited by A.J.C Wilson, Kluwer Academic Publishers, Dordrecht, The Netherlands. Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269. Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984. Meetsma, A. (2001). Extended version of the program PLUTO. Groningen University, The Netherlands. (unpublished). Sheldrick, G.M. SHELXL97. Program for Crystal Structure Refinement. University of Gottingen, Germany, 1997. Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program. University of Gottingen, Germany, 2001 Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. ; _publ_section_figure_captions ; Fig. 1. Chemical structural diagram (scheme 1) of the title compound Fig. 2. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 3. Molecular packing viewed down unit cell axes. Fig. 4. Perspective ORTEP drawing of the title compound. Displacement ellipsoids for non-H are represented at the 50% probability level. The H-atoms have been omitted to improve clarity. ; #=============================================================================== data_c77h108f _database_code_CSD 185602 _audit_creation_date '2001-08-27 14:56:42' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C36 H48 Fe N2), C5 H12' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C77 H108 Fe2 N4' _chemical_formula_weight 1201.37 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.3319(9) _cell_length_b 20.652(1) _cell_length_c 22.408(1) _cell_angle_alpha 90 _cell_angle_beta 90.781(1) _cell_angle_gamma 90 _cell_volume 7094.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 125(1) _cell_measurement_reflns_used 7023 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 28.98 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 7023 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description 'platelet' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.125 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2600 _exptl_absorpt_coefficient_mu 0.452 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.8226 _exptl_absorpt_correction_T_max 0.9478 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 125(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_measurement_device_type ; Bruker Smart Apex ; _diffrn_measurement_method 'phi and omega scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2000)). ; _diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 44924 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 29.75 _diffrn_measured_fraction_theta_max 0.897 _diffrn_reflns_theta_full 29.75 _diffrn_measured_fraction_theta_full 0.897 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001) ; # number of unique reflections _reflns_number_total 18149 _reflns_number_gt 13810 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker Version 5.168, 2000' _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_structure_solution ; DIRDIF-99 (Beurskens et al., 1999) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 2001) PLATON (Spek, 1994) ; _computing_publication_material ; PLATON (Spek, 1990) SHELXL (Sheldrick, 1997) ; #=============================================================================== # 8. REFINEMENT DATA _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^)+(0.0612P)^2^+0.8899P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 18149 _refine_ls_number_parameters 1181 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_ref 0.1134 _refine_ls_wR_factor_gt 0.1044 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.525 _refine_diff_density_min -0.239 _refine_diff_density_rms 0.056 _vrn_publ_code_void_volume 0.000 _vrn_publ_code_meas_time 7.95 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Fe11 Fe Uani 0.14330(1) 0.22131(1) 0.18920(1) 1.000 0.0218(1) . . N11 N Uani 0.23555(7) 0.16055(5) 0.16336(5) 1.000 0.0196(3) . . N12 N Uani 0.19949(7) 0.23957(6) 0.26752(5) 1.000 0.0205(3) . . C11 C Uani 0.16232(10) 0.06468(7) 0.12312(7) 1.000 0.0269(5) . . C12 C Uani 0.13671(11) 0.02771(8) 0.07379(9) 1.000 0.0360(5) . . C13 C Uani 0.15822(12) 0.04613(9) 0.01654(9) 1.000 0.0415(6) . . C14 C Uani 0.20704(12) 0.10119(9) 0.00711(8) 1.000 0.0377(6) . . C15 C Uani 0.23603(10) 0.13947(7) 0.05490(7) 1.000 0.0273(5) . . C16 C Uani 0.21330(9) 0.12046(7) 0.11268(7) 1.000 0.0222(4) . . C17 C Uani 0.13647(12) 0.04582(8) 0.18572(8) 1.000 0.0356(5) . . C18 C Uani 0.20557(17) 0.00482(17) 0.21641(15) 1.000 0.0734(11) . . C19 C Uani 0.04829(14) 0.01232(13) 0.18890(12) 1.000 0.0517(8) . . C110 C Uani 0.28743(11) 0.20086(8) 0.04259(8) 1.000 0.0309(5) . . C111 C Uani 0.22794(15) 0.25221(10) 0.01405(10) 1.000 0.0459(7) . . C112 C Uani 0.36667(14) 0.18819(11) 0.00304(10) 1.000 0.0439(7) . . C113 C Uani 0.31267(9) 0.15372(6) 0.19074(6) 1.000 0.0207(4) . . C114 C Uani 0.38180(11) 0.11102(8) 0.16365(8) 1.000 0.0284(5) . . C115 C Uani 0.33433(9) 0.18472(7) 0.24473(7) 1.000 0.0212(4) . . C116 C Uani 0.28122(9) 0.22184(7) 0.28189(7) 1.000 0.0213(4) . . C117 C Uani 0.31907(12) 0.24099(10) 0.34160(8) 1.000 0.0317(5) . . C118 C Uani 0.14870(9) 0.27243(7) 0.31197(7) 1.000 0.0230(4) . . C119 C Uani 0.14852(10) 0.34045(7) 0.31438(7) 1.000 0.0266(4) . . C120 C Uani 0.09698(11) 0.37085(9) 0.35697(8) 1.000 0.0334(5) . . C121 C Uani 0.04713(11) 0.33496(10) 0.39611(8) 1.000 0.0374(6) . . C122 C Uani 0.04736(11) 0.26859(10) 0.39303(8) 1.000 0.0350(5) . . C123 C Uani 0.09765(10) 0.23554(8) 0.35117(7) 1.000 0.0277(5) . . C124 C Uani 0.20128(11) 0.38125(8) 0.27166(8) 1.000 0.0334(5) . . C125 C Uani 0.14180(16) 0.41505(12) 0.22648(11) 1.000 0.0507(8) . . C126 C Uani 0.26009(19) 0.43015(13) 0.30458(14) 1.000 0.0628(10) . . C127 C Uani 0.09514(12) 0.16200(9) 0.34823(8) 1.000 0.0356(5) . . C128 C Uani 0.1103(2) 0.13070(12) 0.40909(11) 1.000 0.0570(9) . . C129 C Uani 0.00957(18) 0.13855(14) 0.32077(15) 1.000 0.0641(10) . . C130 C Uani 0.03108(11) 0.25222(8) 0.14824(9) 1.000 0.0327(5) . . C131 C Uani -0.02700(10) 0.19824(8) 0.12902(8) 1.000 0.0304(5) . . C132 C Uani -0.09998(11) 0.18042(9) 0.16208(8) 1.000 0.0372(6) . . C133 C Uani -0.15343(12) 0.12970(10) 0.14458(10) 1.000 0.0441(7) . . C134 C Uani -0.13655(12) 0.09491(10) 0.09338(9) 1.000 0.0429(6) . . C135 C Uani -0.06439(11) 0.11144(9) 0.06005(8) 1.000 0.0377(6) . . C136 C Uani -0.01050(11) 0.16197(9) 0.07746(8) 1.000 0.0327(5) . . Fe21 Fe Uani 0.64257(1) 0.29646(1) 0.18208(1) 1.000 0.0220(1) . . N21 N Uani 0.73430(8) 0.35271(6) 0.14853(5) 1.000 0.0212(3) . . N22 N Uani 0.70238(8) 0.28683(6) 0.26031(5) 1.000 0.0216(3) . . C21 C Uani 0.66531(10) 0.43976(7) 0.08984(7) 1.000 0.0251(4) . . C22 C Uani 0.63682(11) 0.46300(8) 0.03475(8) 1.000 0.0314(5) . . C23 C Uani 0.65414(12) 0.43003(8) -0.01735(8) 1.000 0.0328(5) . . C24 C Uani 0.70199(11) 0.37317(8) -0.01520(7) 1.000 0.0296(5) . . C25 C Uani 0.73222(9) 0.34767(7) 0.03859(7) 1.000 0.0237(4) . . C26 C Uani 0.71255(9) 0.38118(7) 0.09142(6) 1.000 0.0213(4) . . C27 C Uani 0.64420(12) 0.47774(8) 0.14605(8) 1.000 0.0326(5) . . C28 C Uani 0.54748(16) 0.47719(15) 0.15852(13) 1.000 0.0608(9) . . C29 C Uani 0.6761(3) 0.54779(12) 0.14142(14) 1.000 0.0732(12) . . C210 C Uani 0.78321(11) 0.28437(8) 0.03876(7) 1.000 0.0282(5) . . C211 C Uani 0.72358(15) 0.22794(9) 0.02000(12) 1.000 0.0458(7) . . C212 C Uani 0.86291(13) 0.28795(11) -0.00177(9) 1.000 0.0415(6) . . C213 C Uani 0.81173(9) 0.36372(7) 0.17446(7) 1.000 0.0226(4) . . C214 C Uani 0.87821(11) 0.40425(9) 0.14236(8) 1.000 0.0302(5) . . C215 C Uani 0.83542(9) 0.33956(7) 0.23094(7) 1.000 0.0240(4) . . C216 C Uani 0.78405(9) 0.30579(7) 0.27193(7) 1.000 0.0236(4) . . C217 C Uani 0.82550(12) 0.29105(10) 0.33197(8) 1.000 0.0348(6) . . C218 C Uani 0.64991(9) 0.26040(7) 0.30732(6) 1.000 0.0229(4) . . C219 C Uani 0.63934(9) 0.19306(8) 0.31229(7) 1.000 0.0254(4) . . C220 C Uani 0.58296(10) 0.16963(9) 0.35570(7) 1.000 0.0313(5) . . C221 C Uani 0.54017(11) 0.21108(9) 0.39399(8) 1.000 0.0350(5) . . C222 C Uani 0.55100(11) 0.27698(9) 0.38846(8) 1.000 0.0333(5) . . C223 C Uani 0.60508(10) 0.30332(8) 0.34501(7) 1.000 0.0284(5) . . C224 C Uani 0.68765(11) 0.14586(8) 0.27263(7) 1.000 0.0283(5) . . C225 C Uani 0.74828(15) 0.10130(12) 0.30911(10) 1.000 0.0470(7) . . C226 C Uani 0.62495(14) 0.10545(10) 0.23437(10) 1.000 0.0428(6) . . C227 C Uani 0.61223(12) 0.37647(9) 0.33897(8) 1.000 0.0379(6) . . C228 C Uani 0.64744(19) 0.40796(12) 0.39607(11) 1.000 0.0549(8) . . C229 C Uani 0.5249(2) 0.40616(14) 0.32104(15) 1.000 0.0652(10) . . C230 C Uani 0.52917(11) 0.25646(8) 0.15081(8) 1.000 0.0295(5) . . C231 C Uani 0.46934(10) 0.30432(7) 0.12190(7) 1.000 0.0268(5) . . C232 C Uani 0.39492(11) 0.32747(9) 0.15076(8) 1.000 0.0352(5) . . C233 C Uani 0.34033(13) 0.37260(9) 0.12397(10) 1.000 0.0428(6) . . C234 C Uani 0.35764(12) 0.39634(9) 0.06751(9) 1.000 0.0393(6) . . C235 C Uani 0.43116(11) 0.37441(8) 0.03842(8) 1.000 0.0335(5) . . C236 C Uani 0.48592(10) 0.32928(8) 0.06503(7) 1.000 0.0280(5) . . C31 C Uani 0.1291(5) 0.4819(4) 0.0776(3) 0.500 0.068(3) . . C32 C Uani 0.0884(3) 0.5140(2) 0.02198(19) 0.500 0.0456(12) . . C33 C Uani -0.0023(5) 0.4893(3) 0.0078(3) 0.500 0.037(2) . . C34 C Uani -0.0465(3) 0.5212(2) -0.04547(19) 0.500 0.0482(14) . . C35 C Uani -0.1368(4) 0.4959(4) -0.0563(3) 0.500 0.068(3) . . C41 C Uani 0.6194(11) 0.0424(5) 0.0741(7) 0.500 0.093(5) . . C42 C Uani 0.5767(3) -0.0038(2) 0.03031(18) 0.500 0.0463(14) . . C43 C Uani 0.4877(5) 0.0088(4) 0.0011(4) 0.500 0.036(2) . . C44 C Uani 0.4591(3) -0.0439(2) -0.04256(18) 0.500 0.0479(14) . . C45 C Uani 0.3811(10) -0.0377(8) -0.0663(7) 0.500 0.126(6) . . H111' H Uiso 0.2603(13) 0.2894(10) 0.0046(9) 1.000 0.047(6) . . H111" H Uiso 0.1767(13) 0.2641(9) 0.0412(9) 1.000 0.043(5) . . H112' H Uiso 0.4004(13) 0.2281(10) -0.0007(9) 1.000 0.044(6) . . H112" H Uiso 0.3480(14) 0.1732(10) -0.0355(11) 1.000 0.057(6) . . H114' H Uiso 0.4218(14) 0.0965(10) 0.1933(10) 1.000 0.051(6) . . H114" H Uiso 0.4129(14) 0.1347(11) 0.1359(10) 1.000 0.059(7) . . H117' H Uiso 0.3756(16) 0.2325(11) 0.3465(10) 1.000 0.062(7) . . H117" H Uiso 0.2902(16) 0.2236(11) 0.3717(11) 1.000 0.064(7) . . H125' H Uiso 0.1763(14) 0.4437(11) 0.2018(10) 1.000 0.058(6) . . H125" H Uiso 0.1030(15) 0.4399(11) 0.2439(10) 1.000 0.056(7) . . H126' H Uiso 0.2953(17) 0.4499(12) 0.2764(11) 1.000 0.075(8) . . H12 H Uiso 0.1019(11) -0.0130(9) 0.0816(8) 1.000 0.034(5) . . H126" H Uiso 0.3025(19) 0.4057(14) 0.3360(13) 1.000 0.093(9) . . H13 H Uiso 0.1377(13) 0.0220(10) -0.0154(9) 1.000 0.050(6) . . H128' H Uiso 0.1655(19) 0.1444(13) 0.4264(12) 1.000 0.088(9) . . H14 H Uiso 0.2228(13) 0.1140(9) -0.0322(9) 1.000 0.046(6) . . H128" H Uiso 0.1125(13) 0.0856(11) 0.4057(9) 1.000 0.048(6) . . H129' H Uiso 0.0001(14) 0.1577(11) 0.2816(11) 1.000 0.058(7) . . H129" H Uiso -0.0349(17) 0.1523(13) 0.3445(12) 1.000 0.077(9) . . H17 H Uiso 0.1289(13) 0.0860(10) 0.2099(9) 1.000 0.052(6) . . H130' H Uiso 0.0512(14) 0.2770(10) 0.1164(10) 1.000 0.046(6) . . H18 H Uiso 0.1902(17) -0.0058(13) 0.2573(13) 1.000 0.086(9) . . H18' H Uiso 0.2617(18) 0.0327(14) 0.2176(12) 1.000 0.094(9) . . H18" H Uiso 0.1994(16) -0.0348(12) 0.1914(11) 1.000 0.062(8) . . H19 H Uiso 0.0049(16) 0.0378(12) 0.1699(11) 1.000 0.073(8) . . H19' H Uiso 0.0316(15) 0.0052(11) 0.2320(11) 1.000 0.070(7) . . H19" H Uiso 0.0487(17) -0.0322(14) 0.1686(12) 1.000 0.087(9) . . H110 H Uiso 0.3094(10) 0.2181(7) 0.0803(8) 1.000 0.023(4) . . H111 H Uiso 0.2046(13) 0.2357(10) -0.0235(10) 1.000 0.048(6) . . H112 H Uiso 0.4061(14) 0.1563(11) 0.0216(10) 1.000 0.054(6) . . H114 H Uiso 0.3581(13) 0.0747(10) 0.1409(9) 1.000 0.044(5) . . H115 H Uiso 0.3888(11) 0.1779(8) 0.2603(7) 1.000 0.023(4) . . H117 H Uiso 0.3124(15) 0.2857(12) 0.3489(10) 1.000 0.062(7) . . H120 H Uiso 0.0984(11) 0.4166(9) 0.3593(8) 1.000 0.037(5) . . H121 H Uiso 0.0148(12) 0.3578(9) 0.4252(9) 1.000 0.039(5) . . H122 H Uiso 0.0149(13) 0.2415(10) 0.4203(9) 1.000 0.048(6) . . H124 H Uiso 0.2373(11) 0.3531(8) 0.2488(8) 1.000 0.029(4) . . H125 H Uiso 0.1119(15) 0.3812(11) 0.2017(11) 1.000 0.057(7) . . H126 H Uiso 0.2226(16) 0.4626(13) 0.3208(12) 1.000 0.076(8) . . H127 H Uiso 0.1411(12) 0.1480(9) 0.3232(8) 1.000 0.034(5) . . H128 H Uiso 0.0634(18) 0.1434(13) 0.4351(12) 1.000 0.083(9) . . H129 H Uiso 0.0090(15) 0.0923(12) 0.3177(10) 1.000 0.062(7) . . H130 H Uiso 0.0044(14) 0.2783(10) 0.1747(10) 1.000 0.053(6) . . H132 H Uiso -0.1120(13) 0.2049(10) 0.1960(10) 1.000 0.048(6) . . H133 H Uiso -0.2036(14) 0.1186(10) 0.1648(10) 1.000 0.056(6) . . H134 H Uiso -0.1734(14) 0.0639(10) 0.0792(10) 1.000 0.053(6) . . H135 H Uiso -0.0530(11) 0.0881(9) 0.0262(8) 1.000 0.032(5) . . H136 H Uiso 0.0380(12) 0.1728(9) 0.0562(8) 1.000 0.037(5) . . H211' H Uiso 0.7555(14) 0.1891(11) 0.0181(10) 1.000 0.057(6) . . H211" H Uiso 0.7025(13) 0.2358(10) -0.0216(10) 1.000 0.045(6) . . H212' H Uiso 0.8966(14) 0.2472(11) -0.0003(10) 1.000 0.055(6) . . H212" H Uiso 0.9050(14) 0.3253(11) 0.0103(10) 1.000 0.054(6) . . H22 H Uiso 0.6030(12) 0.5026(9) 0.0322(8) 1.000 0.038(5) . . H214' H Uiso 0.9250(14) 0.4146(10) 0.1657(9) 1.000 0.049(6) . . H23 H Uiso 0.6334(12) 0.4456(9) -0.0542(9) 1.000 0.043(5) . . H214" H Uiso 0.8528(14) 0.4459(11) 0.1294(10) 1.000 0.060(7) . . H24 H Uiso 0.7136(10) 0.3505(8) -0.0518(8) 1.000 0.026(4) . . H217' H Uiso 0.8830(18) 0.3024(12) 0.3335(11) 1.000 0.074(8) . . H217" H Uiso 0.8143(15) 0.2465(12) 0.3429(11) 1.000 0.064(7) . . H225' H Uiso 0.7881(15) 0.1274(11) 0.3332(10) 1.000 0.058(7) . . H27 H Uiso 0.6758(12) 0.4611(9) 0.1775(8) 1.000 0.032(5) . . H225" H Uiso 0.7820(13) 0.0743(10) 0.2814(9) 1.000 0.047(6) . . H28 H Uiso 0.518(2) 0.4979(16) 0.1234(15) 1.000 0.113(12) . . H28' H Uiso 0.5361(16) 0.4990(12) 0.1933(12) 1.000 0.073(8) . . H28" H Uiso 0.5250(16) 0.4342(13) 0.1627(11) 1.000 0.077(8) . . H226' H Uiso 0.6564(13) 0.0740(10) 0.2087(9) 1.000 0.044(5) . . H29 H Uiso 0.737(3) 0.5516(18) 0.1327(17) 1.000 0.150(16) . . H29' H Uiso 0.6644(16) 0.5701(13) 0.1792(12) 1.000 0.080(8) . . H29" H Uiso 0.646(2) 0.5689(15) 0.1058(15) 1.000 0.113(12) . . H226" H Uiso 0.5936(15) 0.1342(11) 0.2079(10) 1.000 0.060(7) . . H228' H Uiso 0.7031(17) 0.3904(12) 0.4083(11) 1.000 0.074(8) . . H228" H Uiso 0.6090(15) 0.3978(11) 0.4276(11) 1.000 0.058(7) . . H229' H Uiso 0.5024(15) 0.3841(11) 0.2859(12) 1.000 0.063(8) . . H229" H Uiso 0.5312(16) 0.4516(13) 0.3123(11) 1.000 0.076(8) . . H230' H Uiso 0.5033(12) 0.2369(9) 0.1850(9) 1.000 0.038(5) . . H210 H Uiso 0.8041(10) 0.2756(7) 0.0783(8) 1.000 0.023(4) . . H211 H Uiso 0.6727(15) 0.2232(10) 0.0457(11) 1.000 0.059(7) . . H212 H Uiso 0.8455(14) 0.2930(10) -0.0427(11) 1.000 0.054(6) . . H214 H Uiso 0.8974(13) 0.3855(10) 0.1075(10) 1.000 0.053(6) . . H215 H Uiso 0.8909(11) 0.3484(8) 0.2441(8) 1.000 0.028(4) . . H217 H Uiso 0.7962(17) 0.3097(12) 0.3606(12) 1.000 0.072(8) . . H220 H Uiso 0.5740(11) 0.1260(9) 0.3592(8) 1.000 0.033(5) . . H221 H Uiso 0.5061(14) 0.1931(10) 0.4235(10) 1.000 0.053(6) . . H222 H Uiso 0.5228(11) 0.3057(9) 0.4152(8) 1.000 0.033(5) . . H224 H Uiso 0.7246(11) 0.1702(8) 0.2466(8) 1.000 0.030(5) . . H225 H Uiso 0.7122(15) 0.0724(11) 0.3343(11) 1.000 0.064(7) . . H226 H Uiso 0.5878(13) 0.0819(10) 0.2589(9) 1.000 0.044(6) . . H227 H Uiso 0.6521(12) 0.3849(9) 0.3092(9) 1.000 0.038(5) . . H228 H Uiso 0.6554(17) 0.4532(13) 0.3925(11) 1.000 0.081(8) . . H229 H Uiso 0.4814(19) 0.3954(14) 0.3489(13) 1.000 0.092(10) . . H230 H Uiso 0.5464(12) 0.2239(9) 0.1240(9) 1.000 0.038(5) . . H232 H Uiso 0.3832(13) 0.3099(9) 0.1887(10) 1.000 0.044(6) . . H233 H Uiso 0.2933(13) 0.3880(10) 0.1430(9) 1.000 0.047(6) . . H234 H Uiso 0.3200(13) 0.4256(10) 0.0482(9) 1.000 0.047(6) . . H235 H Uiso 0.4430(11) 0.3908(9) -0.0007(8) 1.000 0.035(5) . . H236 H Uiso 0.5370(12) 0.3138(9) 0.0449(8) 1.000 0.035(5) . . H31 H Uiso 0.09389 0.49202 0.11254 0.500 0.1031 . . H31' H Uiso 0.18853 0.49830 0.08386 0.500 0.1031 . . H31" H Uiso 0.13096 0.43487 0.07186 0.500 0.1031 . . H32 H Uiso 0.08581 0.56141 0.02836 0.500 0.0547 . . H32' H Uiso 0.12630 0.50590 -0.01265 0.500 0.0547 . . H33 H Uiso -0.03911 0.49579 0.04326 0.500 0.0444 . . H33' H Uiso 0.00107 0.44209 0.00032 0.500 0.0444 . . H34 H Uiso -0.04930 0.56854 -0.03868 0.500 0.0580 . . H34' H Uiso -0.01120 0.51361 -0.08145 0.500 0.0580 . . H35 H Uiso -0.13396 0.44978 -0.06626 0.500 0.1019 . . H35' H Uiso -0.16414 0.51969 -0.08942 0.500 0.1019 . . H35" H Uiso -0.17132 0.50173 -0.02018 0.500 0.1019 . . H41 H Uiso 0.64334 0.07940 0.05247 0.500 0.1400 . . H41' H Uiso 0.66649 0.02000 0.09572 0.500 0.1400 . . H41" H Uiso 0.57592 0.05763 0.10254 0.500 0.1400 . . H42 H Uiso 0.57234 -0.04608 0.05092 0.500 0.0553 . . H42' H Uiso 0.61839 -0.00986 -0.00257 0.500 0.0553 . . H43 H Uiso 0.44354 0.01258 0.03272 0.500 0.0437 . . H43' H Uiso 0.48976 0.05063 -0.02034 0.500 0.0437 . . H44 H Uiso 0.50186 -0.04554 -0.07527 0.500 0.0573 . . H44' H Uiso 0.46190 -0.08606 -0.02155 0.500 0.0573 . . H45 H Uiso 0.33785 -0.03556 -0.03462 0.500 0.1892 . . H45' H Uiso 0.36859 -0.07509 -0.09205 0.500 0.1892 . . H45" H Uiso 0.37853 0.00203 -0.09015 0.500 0.1892 . . 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 Fe11 0.0196(1) 0.0243(1) 0.0214(1) -0.0033(1) -0.0020(1) 0.0034(1) N11 0.0189(6) 0.0197(5) 0.0203(6) -0.0004(4) 0.0021(4) -0.0016(4) N12 0.0186(6) 0.0242(6) 0.0187(6) -0.0003(5) 0.0023(4) -0.0009(5) C11 0.0248(8) 0.0206(7) 0.0352(9) -0.0023(6) 0.0006(6) 0.0004(6) C12 0.0349(9) 0.0251(8) 0.0479(11) -0.0109(7) -0.0002(8) -0.0055(7) C13 0.0410(10) 0.0421(10) 0.0413(11) -0.0218(9) 0.0004(8) -0.0081(8) C14 0.0385(10) 0.0466(10) 0.0283(10) -0.0121(8) 0.0060(7) -0.0058(8) C15 0.0267(8) 0.0295(8) 0.0257(8) -0.0057(6) 0.0030(6) -0.0020(6) C16 0.0200(7) 0.0208(7) 0.0259(8) -0.0052(5) 0.0008(6) 0.0023(5) C17 0.0410(10) 0.0272(8) 0.0387(10) 0.0059(7) -0.0002(8) -0.0112(7) C18 0.0490(14) 0.091(2) 0.080(2) 0.0532(18) -0.0117(13) -0.0158(14) C19 0.0362(11) 0.0645(15) 0.0545(14) 0.0137(12) 0.0040(10) -0.0116(10) C110 0.0337(9) 0.0363(9) 0.0228(9) -0.0027(7) 0.0059(7) -0.0095(7) C111 0.0505(12) 0.0425(11) 0.0448(13) 0.0101(9) -0.0006(10) -0.0091(9) C112 0.0420(11) 0.0553(12) 0.0348(11) -0.0046(9) 0.0142(9) -0.0126(10) C113 0.0193(7) 0.0191(6) 0.0237(8) 0.0031(5) 0.0048(5) -0.0010(5) C114 0.0219(8) 0.0275(8) 0.0359(10) -0.0053(7) 0.0023(7) 0.0029(6) C115 0.0155(7) 0.0234(7) 0.0246(8) 0.0033(6) 0.0001(5) -0.0012(5) C116 0.0206(7) 0.0227(7) 0.0207(7) 0.0019(5) 0.0014(5) -0.0037(5) C117 0.0234(8) 0.0473(10) 0.0243(9) -0.0052(7) -0.0037(7) 0.0020(7) C118 0.0184(7) 0.0320(8) 0.0185(7) -0.0026(6) 0.0000(5) 0.0010(6) C119 0.0225(7) 0.0314(8) 0.0258(8) -0.0047(6) -0.0003(6) 0.0031(6) C120 0.0292(9) 0.0378(9) 0.0330(10) -0.0095(7) -0.0029(7) 0.0093(7) C121 0.0264(8) 0.0578(12) 0.0280(9) -0.0094(8) 0.0028(7) 0.0132(8) C122 0.0229(8) 0.0564(11) 0.0260(9) 0.0025(8) 0.0059(7) 0.0029(7) C123 0.0195(7) 0.0407(9) 0.0228(8) 0.0013(6) 0.0018(6) 0.0001(6) C124 0.0340(9) 0.0246(8) 0.0420(10) -0.0035(7) 0.0097(8) 0.0011(7) C125 0.0549(13) 0.0523(13) 0.0451(13) 0.0127(10) 0.0135(10) 0.0130(11) C126 0.0618(16) 0.0490(14) 0.0776(19) -0.0030(13) 0.0015(14) -0.0225(12) C127 0.0331(9) 0.0380(9) 0.0359(10) 0.0043(7) 0.0116(8) -0.0047(7) C128 0.0772(18) 0.0437(12) 0.0504(14) 0.0137(10) 0.0075(13) -0.0028(12) C129 0.0542(15) 0.0549(15) 0.083(2) -0.0080(14) -0.0114(14) -0.0142(12) C130 0.0282(9) 0.0333(9) 0.0364(10) -0.0071(8) -0.0076(7) 0.0078(7) C131 0.0254(8) 0.0356(8) 0.0300(9) -0.0038(7) -0.0066(6) 0.0096(6) C132 0.0316(9) 0.0459(10) 0.0343(10) -0.0130(8) 0.0029(7) 0.0078(8) C133 0.0303(10) 0.0526(12) 0.0498(12) -0.0138(9) 0.0122(9) -0.0010(8) C134 0.0306(9) 0.0472(11) 0.0509(12) -0.0194(9) 0.0033(8) -0.0033(8) C135 0.0320(9) 0.0471(10) 0.0341(10) -0.0154(8) 0.0017(7) 0.0032(8) C136 0.0260(8) 0.0431(10) 0.0288(9) -0.0047(7) -0.0018(7) 0.0039(7) Fe21 0.0199(1) 0.0281(1) 0.0180(1) 0.0037(1) -0.0006(1) -0.0040(1) N21 0.0223(6) 0.0245(6) 0.0170(6) -0.0006(5) 0.0031(5) -0.0012(5) N22 0.0195(6) 0.0287(6) 0.0166(6) 0.0011(5) 0.0028(4) 0.0017(5) C21 0.0286(8) 0.0218(7) 0.0250(8) -0.0010(6) 0.0038(6) -0.0039(6) C22 0.0383(9) 0.0236(8) 0.0322(9) 0.0044(6) 0.0012(7) 0.0009(7) C23 0.0415(10) 0.0345(9) 0.0224(9) 0.0069(7) 0.0003(7) 0.0003(7) C24 0.0354(9) 0.0342(8) 0.0194(8) -0.0010(6) 0.0042(6) -0.0010(7) C25 0.0243(7) 0.0256(7) 0.0213(8) 0.0004(6) 0.0040(6) -0.0029(6) C26 0.0218(7) 0.0230(7) 0.0191(7) 0.0012(5) 0.0024(5) -0.0052(5) C27 0.0433(10) 0.0278(8) 0.0266(9) -0.0042(7) 0.0000(7) 0.0033(7) C28 0.0529(14) 0.0738(17) 0.0561(16) -0.0308(14) 0.0189(12) -0.0014(12) C29 0.118(3) 0.0378(12) 0.0644(18) -0.0239(12) 0.0180(18) -0.0235(14) C210 0.0305(8) 0.0324(8) 0.0218(8) -0.0029(6) 0.0049(6) 0.0042(6) C211 0.0466(12) 0.0295(9) 0.0614(15) -0.0094(9) 0.0000(10) 0.0042(8) C212 0.0381(10) 0.0537(12) 0.0331(11) -0.0003(9) 0.0129(8) 0.0115(9) C213 0.0213(7) 0.0239(7) 0.0226(8) -0.0046(6) 0.0055(5) -0.0008(5) C214 0.0238(8) 0.0385(9) 0.0283(9) -0.0014(7) 0.0039(7) -0.0089(7) C215 0.0163(7) 0.0332(8) 0.0226(8) -0.0050(6) 0.0012(6) -0.0007(6) C216 0.0224(7) 0.0290(7) 0.0195(8) -0.0033(6) 0.0003(6) 0.0057(6) C217 0.0261(9) 0.0536(12) 0.0245(9) 0.0037(8) -0.0040(7) 0.0014(8) C218 0.0181(7) 0.0353(8) 0.0153(7) 0.0027(6) -0.0001(5) 0.0021(6) C219 0.0201(7) 0.0365(8) 0.0196(8) 0.0050(6) -0.0009(6) 0.0016(6) C220 0.0262(8) 0.0401(10) 0.0277(9) 0.0114(7) -0.0007(6) -0.0026(7) C221 0.0224(8) 0.0579(11) 0.0247(9) 0.0122(8) 0.0056(6) 0.0006(7) C222 0.0253(8) 0.0514(10) 0.0233(9) 0.0024(7) 0.0067(6) 0.0088(7) C223 0.0241(8) 0.0415(9) 0.0198(8) 0.0011(6) 0.0027(6) 0.0050(6) C224 0.0296(8) 0.0297(8) 0.0257(9) 0.0037(6) 0.0030(6) 0.0000(6) C225 0.0431(12) 0.0563(13) 0.0416(12) -0.0018(10) -0.0047(9) 0.0202(10) C226 0.0430(11) 0.0399(10) 0.0454(12) -0.0050(9) -0.0049(9) 0.0012(9) C227 0.0425(10) 0.0400(10) 0.0315(10) -0.0015(8) 0.0149(8) 0.0082(8) C228 0.0741(17) 0.0447(12) 0.0460(13) -0.0137(10) 0.0095(12) 0.0052(12) C229 0.0706(18) 0.0522(14) 0.0728(19) 0.0131(14) -0.0019(15) 0.0219(13) C230 0.0272(8) 0.0312(8) 0.0299(9) 0.0066(7) -0.0031(7) -0.0066(7) C231 0.0249(8) 0.0263(8) 0.0292(9) 0.0018(6) -0.0008(6) -0.0077(6) C232 0.0322(9) 0.0386(9) 0.0349(10) 0.0082(8) 0.0094(7) -0.0039(7) C233 0.0343(10) 0.0433(10) 0.0511(12) 0.0060(9) 0.0154(9) 0.0061(8) C234 0.0344(9) 0.0361(9) 0.0474(12) 0.0105(8) 0.0027(8) 0.0063(7) C235 0.0349(9) 0.0357(9) 0.0299(9) 0.0082(7) 0.0014(7) -0.0002(7) C236 0.0256(8) 0.0304(8) 0.0279(9) 0.0005(6) 0.0010(6) -0.0009(6) C31 0.060(4) 0.092(5) 0.053(4) 0.017(3) -0.006(3) 0.011(4) C32 0.051(2) 0.044(2) 0.042(2) -0.0008(18) 0.007(2) -0.0045(19) C33 0.042(2) 0.032(4) 0.037(4) 0.002(2) 0.014(2) 0.003(3) C34 0.045(2) 0.057(3) 0.043(2) 0.008(2) 0.010(2) -0.002(2) C35 0.045(3) 0.100(6) 0.059(5) 0.015(3) -0.009(3) -0.004(3) C41 0.139(11) 0.066(5) 0.073(8) 0.016(4) -0.034(6) -0.031(5) C42 0.038(2) 0.062(3) 0.039(2) 0.0121(19) 0.0014(17) -0.0011(19) C43 0.034(4) 0.038(4) 0.0372(19) 0.008(3) 0.012(3) 0.007(2) C44 0.037(2) 0.069(3) 0.038(2) -0.0005(19) 0.0090(17) 0.009(2) C45 0.112(9) 0.234(15) 0.032(4) 0.007(6) -0.016(4) -0.102(9) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe11 N11 1.9831(11) . . yes Fe11 N12 1.9807(11) . . yes Fe11 C130 2.0414(18) . . yes Fe21 N22 1.9773(12) . . yes Fe21 C230 2.0404(17) . . yes Fe21 N21 1.9803(12) . . yes N11 C16 1.4426(19) . . yes N11 C113 1.3321(17) . . yes N12 C116 1.3405(18) . . yes N12 C118 1.4423(19) . . yes N21 C26 1.4432(18) . . yes N21 C213 1.3341(19) . . yes N22 C218 1.4415(18) . . yes N22 C216 1.3342(19) . . yes C11 C12 1.395(2) . . no C11 C16 1.413(2) . . no C11 C17 1.514(2) . . no C12 C13 1.382(3) . . no C13 C14 1.379(3) . . no C14 C15 1.399(2) . . no C15 C16 1.402(2) . . no C15 C110 1.520(2) . . no C17 C18 1.514(4) . . no C17 C19 1.521(3) . . no C110 C112 1.536(3) . . no C110 C111 1.533(3) . . no C12 H12 1.012(18) . . no C113 C114 1.512(2) . . no C113 C115 1.405(2) . . no C13 H13 0.92(2) . . no C14 H14 0.95(2) . . no C115 C116 1.401(2) . . no C116 C117 1.504(2) . . no C17 H17 1.00(2) . . no C18 H18" 1.00(2) . . no C18 H18 0.97(3) . . no C18 H18' 1.04(3) . . no C118 C119 1.406(2) . . no C118 C123 1.408(2) . . no C119 C120 1.396(2) . . no C119 C124 1.517(2) . . no C19 H19 0.94(2) . . no C19 H19' 1.01(2) . . no C19 H19" 1.03(3) . . no C120 C121 1.386(3) . . no C121 C122 1.372(3) . . no C122 C123 1.400(2) . . no C123 C127 1.521(2) . . no C124 C125 1.523(3) . . no C124 C126 1.536(3) . . no C127 C128 1.524(3) . . no C127 C129 1.521(3) . . no C130 C131 1.487(2) . . no C131 C132 1.400(2) . . no C131 C136 1.403(3) . . no C132 C133 1.383(3) . . no C133 C134 1.381(3) . . no C134 C135 1.386(3) . . no C135 C136 1.384(3) . . no C110 H110 0.973(17) . . no C111 H111' 0.94(2) . . no C111 H111" 1.03(2) . . no C111 H111 0.97(2) . . no C112 H112' 0.98(2) . . no C112 H112" 0.96(2) . . no C112 H112 0.98(2) . . no C114 H114" 0.93(2) . . no C114 H114 0.97(2) . . no C114 H114' 0.95(2) . . no C115 H115 0.912(17) . . no C117 H117 0.94(2) . . no C117 H117" 0.89(2) . . no C117 H117' 0.89(2) . . no C120 H120 0.947(19) . . no C121 H121 0.950(19) . . no C21 C27 1.522(2) . . no C21 C26 1.410(2) . . no C21 C22 1.389(2) . . no C122 H122 0.97(2) . . no C22 C23 1.380(2) . . no C23 C24 1.385(2) . . no C24 C25 1.389(2) . . no C124 H124 0.956(17) . . no C25 C26 1.407(2) . . no C125 H125" 0.88(2) . . no C125 H125 1.00(2) . . no C125 H125' 0.97(2) . . no C25 C210 1.523(2) . . no C126 H126' 0.93(3) . . no C126 H126" 1.08(3) . . no C126 H126 0.96(3) . . no C27 C28 1.513(3) . . no C127 H127 0.952(18) . . no C27 C29 1.531(3) . . no C128 H128" 0.94(2) . . no C128 H128 0.97(3) . . no C128 H128' 0.97(3) . . no C129 H129 0.96(2) . . no C129 H129' 0.97(2) . . no C129 H129" 0.92(3) . . no C130 H130 0.90(2) . . no C130 H130' 0.93(2) . . no C132 H132 0.93(2) . . no C133 H133 0.93(2) . . no C134 H134 0.91(2) . . no C135 H135 0.917(18) . . no C136 H136 0.916(18) . . no C22 H22 0.970(19) . . no C23 H23 0.94(2) . . no C24 H24 0.963(18) . . no C27 H27 0.917(18) . . no C28 H28' 0.92(3) . . no C28 H28" 0.96(3) . . no C28 H28 1.00(3) . . no C29 H29' 0.98(3) . . no C29 H29 0.96(5) . . no C29 H29" 1.01(3) . . no C210 C211 1.536(3) . . no C210 C212 1.534(3) . . no C213 C214 1.509(2) . . no C213 C215 1.404(2) . . no C215 C216 1.404(2) . . no C216 C217 1.511(2) . . no C218 C219 1.405(2) . . no C218 C223 1.410(2) . . no C219 C220 1.397(2) . . no C219 C224 1.519(2) . . no C220 C221 1.384(2) . . no C221 C222 1.377(3) . . no C222 C223 1.398(2) . . no C223 C227 1.521(2) . . no C224 C225 1.536(3) . . no C224 C226 1.527(3) . . no C227 C228 1.527(3) . . no C227 C229 1.522(4) . . no C230 C231 1.491(2) . . no C31 C32 1.537(8) . . no C231 C236 1.401(2) . . no C231 C232 1.403(2) . . no C32 C33 1.511(9) . . no C232 C233 1.384(3) . . no C33 C34 1.515(8) . . no C233 C234 1.386(3) . . no C34 C35 1.496(8) . . no C234 C235 1.386(3) . . no C235 C236 1.384(2) . . no C210 H210 0.955(18) . . no C211 H211' 0.94(2) . . no C211 H211" 1.00(2) . . no C211 H211 0.98(2) . . no C212 H212" 1.04(2) . . no C212 H212 0.96(2) . . no C212 H212' 0.99(2) . . no C214 H214 0.92(2) . . no C214 H214' 0.91(2) . . no C214 H214" 0.99(2) . . no C215 H215 0.915(17) . . no C217 H217" 0.97(2) . . no C217 H217 0.88(3) . . no C217 H217' 0.91(3) . . no C220 H220 0.915(19) . . no C221 H221 0.93(2) . . no C222 H222 0.951(18) . . no C224 H224 0.961(17) . . no C225 H225' 0.97(2) . . no C225 H225 0.99(2) . . no C225 H225" 0.99(2) . . no C226 H226' 1.00(2) . . no C226 H226" 0.96(2) . . no C226 H226 0.93(2) . . no C227 H227 0.927(19) . . no C228 H228 0.95(3) . . no C228 H228' 0.96(3) . . no C228 H228" 0.95(2) . . no C229 H229" 0.96(3) . . no C229 H229 0.95(3) . . no C229 H229' 0.97(3) . . no C230 H230' 0.96(2) . . no C230 H230 0.942(19) . . no C31 H31" 0.9802 . . no C31 H31 0.9796 . . no C31 H31' 0.9804 . . no C232 H232 0.94(2) . . no C32 H32 0.9904 . . no C32 H32' 0.9900 . . no C233 H233 0.90(2) . . no C33 H33 0.9900 . . no C33 H33' 0.9908 . . no C34 H34' 0.9896 . . no C234 H234 0.94(2) . . no C34 H34 0.9905 . . no C35 H35' 0.9795 . . no C235 H235 0.959(18) . . no C35 H35 0.9794 . . no C35 H35" 0.9805 . . no C236 H236 0.964(18) . . no C41 C42 1.511(15) . . no C42 C43 1.528(9) . . no C43 C44 1.524(9) . . no C44 C45 1.309(16) . . no C41 H41 0.9790 . . no C41 H41' 0.9800 . . no C41 H41" 0.9803 . . no C42 H42 0.9905 . . no C42 H42' 0.9899 . . no C43 H43 0.9898 . . no C43 H43' 0.9892 . . no C44 H44 0.9906 . . no C44 H44' 0.9905 . . no C45 H45 0.9790 . . no C45 H45' 0.9813 . . no C45 H45" 0.9797 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 Fe11 N12 94.35(5) . . . yes N11 Fe11 C130 131.81(6) . . . yes N12 Fe11 C130 133.84(6) . . . yes N22 Fe21 C230 130.28(6) . . . yes N21 Fe21 N22 94.15(5) . . . yes N21 Fe21 C230 135.51(6) . . . yes Fe11 N11 C16 115.54(8) . . . yes C16 N11 C113 120.05(11) . . . yes Fe11 N11 C113 124.38(9) . . . yes C116 N12 C118 118.32(12) . . . yes Fe11 N12 C116 123.69(10) . . . yes Fe11 N12 C118 117.97(9) . . . yes C26 N21 C213 120.68(12) . . . yes Fe21 N21 C213 124.54(10) . . . yes Fe21 N21 C26 114.77(9) . . . yes Fe21 N22 C218 115.42(9) . . . yes C216 N22 C218 120.01(12) . . . yes Fe21 N22 C216 124.48(10) . . . yes C12 C11 C16 117.72(15) . . . no C12 C11 C17 121.26(14) . . . no C16 C11 C17 121.03(14) . . . no C11 C12 C13 121.10(16) . . . no C12 C13 C14 120.39(17) . . . no C13 C14 C15 121.07(17) . . . no C14 C15 C110 119.51(15) . . . no C14 C15 C16 117.94(14) . . . no C16 C15 C110 122.50(14) . . . no N11 C16 C15 120.49(12) . . . yes N11 C16 C11 117.57(13) . . . yes C11 C16 C15 121.75(14) . . . no C11 C17 C19 113.86(16) . . . no C18 C17 C19 109.95(19) . . . no C11 C17 C18 111.98(17) . . . no C15 C110 C112 112.26(15) . . . no C111 C110 C112 110.36(16) . . . no C15 C110 C111 110.23(14) . . . no C11 C12 H12 117.4(10) . . . no C13 C12 H12 121.5(10) . . . no C114 C113 C115 116.92(13) . . . no C12 C13 H13 119.2(13) . . . no C14 C13 H13 120.4(13) . . . no N11 C113 C114 119.96(12) . . . yes N11 C113 C115 123.12(12) . . . yes C13 C14 H14 121.0(12) . . . no C15 C14 H14 117.9(12) . . . no C113 C115 C116 128.97(13) . . . no N12 C116 C117 119.34(14) . . . yes N12 C116 C115 123.76(14) . . . yes C115 C116 C117 116.89(13) . . . no C11 C17 H17 108.8(12) . . . no C18 C17 H17 107.7(12) . . . no C19 C17 H17 104.0(12) . . . no H18 C18 H18" 109(2) . . . no N12 C118 C119 119.87(13) . . . yes H18' C18 H18" 123(2) . . . no C17 C18 H18 112.1(16) . . . no C17 C18 H18' 106.1(16) . . . no C17 C18 H18" 98.2(14) . . . no H18 C18 H18' 108(2) . . . no N12 C118 C123 119.08(13) . . . yes C119 C118 C123 121.01(14) . . . no C17 C19 H19' 110.3(13) . . . no C17 C19 H19 110.3(15) . . . no C120 C119 C124 119.54(14) . . . no H19 C19 H19" 108(2) . . . no H19' C19 H19" 107(2) . . . no C17 C19 H19" 112.1(15) . . . no H19 C19 H19' 109(2) . . . no C118 C119 C120 118.49(14) . . . no C118 C119 C124 121.96(14) . . . no C119 C120 C121 120.94(17) . . . no C120 C121 C122 120.03(17) . . . no C121 C122 C123 121.50(17) . . . no C122 C123 C127 120.14(15) . . . no C118 C123 C122 118.03(15) . . . no C118 C123 C127 121.82(14) . . . no C125 C124 C126 111.12(17) . . . no C119 C124 C126 112.13(17) . . . no C119 C124 C125 110.76(15) . . . no C123 C127 C129 110.90(17) . . . no C123 C127 C128 112.42(16) . . . no C128 C127 C129 110.3(2) . . . no Fe11 C130 C131 113.18(11) . . . yes C132 C131 C136 116.74(15) . . . no C130 C131 C132 121.59(16) . . . no C130 C131 C136 121.66(15) . . . no C131 C132 C133 121.59(17) . . . no C132 C133 C134 120.82(18) . . . no C133 C134 C135 118.65(18) . . . no C134 C135 C136 120.78(17) . . . no C131 C136 C135 121.41(16) . . . no C111 C110 H110 107.8(9) . . . no C15 C110 H110 108.8(9) . . . no C112 C110 H110 107.2(9) . . . no C110 C111 H111" 111.9(11) . . . no C110 C111 H111 109.2(12) . . . no C110 C111 H111' 110.3(12) . . . no H111' C111 H111 106.3(18) . . . no H111" C111 H111 108.7(17) . . . no H111' C111 H111" 110.3(16) . . . no C110 C112 H112 110.9(13) . . . no H112' C112 H112" 110.3(18) . . . no H112' C112 H112 106.2(18) . . . no H112" C112 H112 109.9(18) . . . no C110 C112 H112" 110.3(13) . . . no C110 C112 H112' 109.2(12) . . . no C113 C114 H114" 109.3(14) . . . no C113 C114 H114' 110.7(13) . . . no H114' C114 H114 110.9(18) . . . no C113 C114 H114 113.6(12) . . . no H114' C114 H114" 107.7(19) . . . no H114" C114 H114 104.3(18) . . . no C116 C115 H115 113.2(10) . . . no C113 C115 H115 117.6(10) . . . no H117' C117 H117" 109(2) . . . no C116 C117 H117' 114.9(14) . . . no H117' C117 H117 106(2) . . . no H117" C117 H117 102(2) . . . no C116 C117 H117 111.7(14) . . . no C116 C117 H117" 112.3(16) . . . no C121 C120 H120 120.8(11) . . . no C119 C120 H120 118.3(11) . . . no C22 C21 C26 118.28(14) . . . no C120 C121 H121 117.8(11) . . . no C122 C121 H121 122.2(11) . . . no C22 C21 C27 119.30(14) . . . no C26 C21 C27 122.42(14) . . . no C121 C122 H122 122.8(12) . . . no C21 C22 C23 121.28(15) . . . no C123 C122 H122 115.6(12) . . . no C22 C23 C24 119.78(16) . . . no C23 C24 C25 121.46(15) . . . no C119 C124 H124 108.5(10) . . . no C125 C124 H124 105.5(11) . . . no C126 C124 H124 108.5(10) . . . no C124 C125 H125' 109.4(13) . . . no C124 C125 H125" 112.0(15) . . . no C124 C125 H125 108.3(14) . . . no H125' C125 H125" 106(2) . . . no H125' C125 H125 111.0(19) . . . no H125" C125 H125 110(2) . . . no C26 C25 C210 122.39(13) . . . no C24 C25 C26 118.07(13) . . . no C24 C25 C210 119.52(14) . . . no C124 C126 H126" 110.5(16) . . . no H126' C126 H126 108(2) . . . no C124 C126 H126 106.9(15) . . . no H126' C126 H126" 107(2) . . . no C124 C126 H126' 107.7(16) . . . no N21 C26 C21 118.96(12) . . . yes N21 C26 C25 119.73(13) . . . yes C21 C26 C25 121.10(13) . . . no H126" C126 H126 116(2) . . . no C21 C27 C29 111.04(18) . . . no C28 C27 C29 109.5(2) . . . no C21 C27 C28 111.65(17) . . . no C123 C127 H127 108.1(11) . . . no C128 C127 H127 107.1(11) . . . no C129 C127 H127 107.8(11) . . . no C127 C128 H128' 110.9(16) . . . no C127 C128 H128" 110.8(13) . . . no C127 C128 H128 108.6(16) . . . no H128' C128 H128 109(2) . . . no H128" C128 H128 110(2) . . . no H128' C128 H128" 107(2) . . . no C127 C129 H129' 110.7(13) . . . no C127 C129 H129" 108.1(17) . . . no H129' C129 H129" 107(2) . . . no H129' C129 H129 109.9(19) . . . no C127 C129 H129 110.7(14) . . . no H129" C129 H129 110(2) . . . no Fe11 C130 H130' 103.3(13) . . . no Fe11 C130 H130 106.1(14) . . . no C131 C130 H130' 113.1(13) . . . no C131 C130 H130 111.3(14) . . . no H130' C130 H130 109.4(19) . . . no C131 C132 H132 117.2(13) . . . no C133 C132 H132 121.2(12) . . . no C132 C133 H133 122.8(13) . . . no C134 C133 H133 116.3(13) . . . no C135 C134 H134 118.8(14) . . . no C133 C134 H134 122.3(14) . . . no C134 C135 H135 118.6(11) . . . no C136 C135 H135 120.6(11) . . . no C135 C136 H136 121.5(12) . . . no C131 C136 H136 117.0(12) . . . no C23 C22 H22 118.4(11) . . . no C21 C22 H22 120.3(11) . . . no C22 C23 H23 120.6(12) . . . no C24 C23 H23 119.6(12) . . . no C25 C24 H24 119.4(10) . . . no C23 C24 H24 119.1(10) . . . no C21 C27 H27 109.1(12) . . . no C29 C27 H27 103.9(12) . . . no C28 C27 H27 111.4(11) . . . no C27 C28 H28' 110.5(16) . . . no C27 C28 H28" 112.3(15) . . . no H28 C28 H28" 108(2) . . . no H28' C28 H28" 107(2) . . . no H28 C28 H28' 112(2) . . . no C27 C28 H28 106.6(18) . . . no C27 C29 H29' 108.8(15) . . . no C27 C29 H29" 108.5(18) . . . no H29 C29 H29' 109(3) . . . no H29 C29 H29" 104(3) . . . no H29' C29 H29" 113(2) . . . no C27 C29 H29 114(2) . . . no C25 C210 C212 111.72(14) . . . no C25 C210 C211 110.30(14) . . . no C211 C210 C212 110.51(16) . . . no C214 C213 C215 117.31(13) . . . no N21 C213 C214 119.33(14) . . . yes N21 C213 C215 123.36(13) . . . yes C213 C215 C216 128.76(13) . . . no N22 C216 C215 123.48(14) . . . yes N22 C216 C217 119.79(14) . . . yes C215 C216 C217 116.73(13) . . . no C219 C218 C223 121.15(13) . . . no N22 C218 C223 118.77(13) . . . yes N22 C218 C219 119.93(12) . . . yes C218 C219 C220 118.13(14) . . . no C220 C219 C224 119.78(15) . . . no C218 C219 C224 122.10(13) . . . no C219 C220 C221 121.38(17) . . . no C220 C221 C222 119.80(16) . . . no C221 C222 C223 121.39(16) . . . no C218 C223 C227 122.34(14) . . . no C218 C223 C222 118.12(15) . . . no C222 C223 C227 119.52(15) . . . no C219 C224 C225 111.69(14) . . . no C219 C224 C226 111.77(14) . . . no C225 C224 C226 110.07(16) . . . no C223 C227 C229 111.07(17) . . . no C228 C227 C229 110.4(2) . . . no C223 C227 C228 111.93(16) . . . no Fe21 C230 C231 113.41(11) . . . yes C230 C231 C232 121.68(15) . . . no C230 C231 C236 121.40(14) . . . no C232 C231 C236 116.91(14) . . . no C231 C232 C233 121.35(17) . . . no C31 C32 C33 112.8(5) . . . no C232 C233 C234 120.79(18) . . . no C32 C33 C34 114.8(5) . . . no C233 C234 C235 118.74(17) . . . no C33 C34 C35 112.3(5) . . . no C234 C235 C236 120.66(16) . . . no C231 C236 C235 121.54(15) . . . no C25 C210 H210 109.3(9) . . . no C211 C210 H210 107.5(9) . . . no C212 C210 H210 107.4(9) . . . no C210 C211 H211 113.0(13) . . . no H211' C211 H211" 105.0(18) . . . no H211" C211 H211 108.4(18) . . . no C210 C211 H211" 108.5(12) . . . no H211' C211 H211 111.1(18) . . . no C210 C211 H211' 110.6(13) . . . no C210 C212 H212' 111.1(13) . . . no H212' C212 H212 105.3(18) . . . no H212" C212 H212 109.4(18) . . . no C210 C212 H212 111.0(13) . . . no H212' C212 H212" 107.5(18) . . . no C210 C212 H212" 112.2(12) . . . no C213 C214 H214' 112.9(13) . . . no C213 C214 H214" 110.9(13) . . . no H214" C214 H214 104.2(19) . . . no H214' C214 H214 109.1(18) . . . no H214' C214 H214" 105.7(18) . . . no C213 C214 H214 113.3(13) . . . no C213 C215 H215 116.6(11) . . . no C216 C215 H215 114.6(11) . . . no C216 C217 H217' 112.1(16) . . . no C216 C217 H217" 110.0(14) . . . no C216 C217 H217 110.4(17) . . . no H217' C217 H217" 114(2) . . . no H217' C217 H217 111(2) . . . no H217" C217 H217 98(2) . . . no C221 C220 H220 118.9(11) . . . no C219 C220 H220 119.7(11) . . . no C220 C221 H221 118.1(13) . . . no C222 C221 H221 122.0(13) . . . no C221 C222 H222 120.2(11) . . . no C223 C222 H222 118.4(11) . . . no C226 C224 H224 108.5(11) . . . no C225 C224 H224 106.2(10) . . . no C219 C224 H224 108.4(10) . . . no C224 C225 H225' 109.5(13) . . . no C224 C225 H225" 108.8(12) . . . no C224 C225 H225 108.9(14) . . . no H225' C225 H225" 109.4(18) . . . no H225' C225 H225 111.6(19) . . . no H225" C225 H225 108.6(18) . . . no C224 C226 H226" 108.3(14) . . . no H226' C226 H226 107.7(17) . . . no C224 C226 H226 109.8(13) . . . no H226' C226 H226" 106.7(18) . . . no C224 C226 H226' 112.0(12) . . . no H226" C226 H226 112.4(19) . . . no C228 C227 H227 107.1(12) . . . no C229 C227 H227 108.7(12) . . . no C223 C227 H227 107.4(12) . . . no C227 C228 H228" 108.3(14) . . . no H228' C228 H228 106(2) . . . no C227 C228 H228 113.2(15) . . . no H228' C228 H228" 105(2) . . . no C227 C228 H228' 112.3(15) . . . no H228" C228 H228 111(2) . . . no C227 C229 H229 110.9(18) . . . no H229' C229 H229 100(2) . . . no H229" C229 H229 116(2) . . . no H229' C229 H229" 109(2) . . . no C227 C229 H229' 109.1(14) . . . no C227 C229 H229" 110.8(15) . . . no C231 C230 H230 111.9(12) . . . no H230' C230 H230 109.4(16) . . . no Fe21 C230 H230' 104.9(11) . . . no Fe21 C230 H230 105.2(11) . . . no C231 C230 H230' 111.6(11) . . . no C32 C31 H31" 109.47 . . . no H31 C31 H31' 109.46 . . . no H31 C31 H31" 109.49 . . . no C32 C31 H31 109.52 . . . no C32 C31 H31' 109.47 . . . no H31' C31 H31" 109.42 . . . no H32 C32 H32' 107.78 . . . no C233 C232 H232 121.9(12) . . . no C31 C32 H32 109.03 . . . no C31 C32 H32' 109.07 . . . no C33 C32 H32 109.00 . . . no C33 C32 H32' 109.05 . . . no C231 C232 H232 116.8(12) . . . no C32 C33 H33 108.58 . . . no C232 C233 H233 121.0(13) . . . no C234 C233 H233 118.1(13) . . . no C34 C33 H33 108.64 . . . no C34 C33 H33' 108.56 . . . no H33 C33 H33' 107.50 . . . no C32 C33 H33' 108.53 . . . no C33 C34 H34' 109.22 . . . no C35 C34 H34 109.12 . . . no C33 C34 H34 109.15 . . . no C233 C234 H234 121.7(13) . . . no C235 C234 H234 119.5(13) . . . no C35 C34 H34' 109.12 . . . no H34 C34 H34' 107.87 . . . no C234 C235 H235 118.7(11) . . . no H35 C35 H35" 109.49 . . . no C236 C235 H235 120.7(10) . . . no H35' C35 H35" 109.49 . . . no C34 C35 H35 109.43 . . . no C34 C35 H35' 109.46 . . . no C34 C35 H35" 109.38 . . . no H35 C35 H35' 109.58 . . . no C235 C236 H236 120.9(11) . . . no C231 C236 H236 117.5(11) . . . no C41 C42 C43 123.2(7) . . . no C42 C43 C44 113.6(6) . . . no C43 C44 C45 116.4(8) . . . no C42 C41 H41 109.47 . . . no C42 C41 H41' 109.43 . . . no C42 C41 H41" 109.40 . . . no H41 C41 H41' 109.54 . . . no H41 C41 H41" 109.53 . . . no H41' C41 H41" 109.45 . . . no C41 C42 H42 106.57 . . . no C41 C42 H42' 106.54 . . . no C43 C42 H42 106.52 . . . no C43 C42 H42' 106.54 . . . no H42 C42 H42' 106.50 . . . no C42 C43 H43 108.81 . . . no C42 C43 H43' 108.82 . . . no C44 C43 H43 108.80 . . . no C44 C43 H43' 108.83 . . . no H43 C43 H43' 107.79 . . . no C43 C44 H44 108.17 . . . no C43 C44 H44' 108.21 . . . no C45 C44 H44 108.24 . . . no C45 C44 H44' 108.22 . . . no H44 C44 H44' 107.27 . . . no C44 C45 H45 109.51 . . . no C44 C45 H45' 109.41 . . . no C44 C45 H45" 109.48 . . . no H45 C45 H45' 109.45 . . . no H45 C45 H45" 109.58 . . . no H45' C45 H45" 109.40 . . . no 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 N12 Fe11 N11 C16 165.09(10) . . . . no N12 Fe11 N11 C113 -12.54(11) . . . . no C130 Fe11 N11 C16 -14.63(13) . . . . no C130 Fe11 N11 C113 167.74(11) . . . . no N11 Fe11 N12 C116 11.55(12) . . . . no N11 Fe11 N12 C118 -166.91(10) . . . . no C130 Fe11 N12 C116 -168.74(11) . . . . no C130 Fe11 N12 C118 12.80(14) . . . . no N11 Fe11 C130 C131 54.83(16) . . . . no N12 Fe11 C130 C131 -124.79(12) . . . . no N21 Fe21 C230 C231 -51.38(16) . . . . no N22 Fe21 C230 C231 132.21(11) . . . . no N22 Fe21 N21 C213 9.94(12) . . . . no C230 Fe21 N22 C218 -16.32(13) . . . . no C230 Fe21 N22 C216 167.05(11) . . . . no N22 Fe21 N21 C26 -171.43(10) . . . . no C230 Fe21 N21 C213 -167.31(11) . . . . no N21 Fe21 N22 C216 -10.42(12) . . . . no C230 Fe21 N21 C26 11.32(14) . . . . no N21 Fe21 N22 C218 166.20(10) . . . . no Fe11 N11 C113 C114 -173.71(10) . . . . no C113 N11 C16 C11 97.12(15) . . . . no C113 N11 C16 C15 -87.75(17) . . . . no C16 N11 C113 C115 -171.33(13) . . . . no Fe11 N11 C113 C115 6.20(18) . . . . no C16 N11 C113 C114 8.76(19) . . . . no Fe11 N11 C16 C15 94.51(14) . . . . no Fe11 N11 C16 C11 -80.62(14) . . . . no C118 N12 C116 C115 174.11(14) . . . . no Fe11 N12 C116 C115 -4.3(2) . . . . no Fe11 N12 C116 C117 177.05(11) . . . . no C116 N12 C118 C119 92.24(17) . . . . no Fe11 N12 C118 C123 88.73(15) . . . . no Fe11 N12 C118 C119 -89.22(15) . . . . no C116 N12 C118 C123 -89.81(17) . . . . no C118 N12 C116 C117 -4.5(2) . . . . no C213 N21 C26 C21 -95.44(17) . . . . no Fe21 N21 C26 C21 85.87(14) . . . . no Fe21 N21 C26 C25 -88.88(14) . . . . no C26 N21 C213 C215 177.40(13) . . . . no Fe21 N21 C213 C215 -4.1(2) . . . . no C26 N21 C213 C214 -2.4(2) . . . . no Fe21 N21 C213 C214 176.13(11) . . . . no C213 N21 C26 C25 89.81(17) . . . . no Fe21 N22 C216 C215 5.1(2) . . . . no C216 N22 C218 C223 84.09(17) . . . . no C218 N22 C216 C217 8.5(2) . . . . no C218 N22 C216 C215 -171.42(13) . . . . no Fe21 N22 C216 C217 -175.04(12) . . . . no C216 N22 C218 C219 -100.33(16) . . . . no Fe21 N22 C218 C219 82.89(14) . . . . no Fe21 N22 C218 C223 -92.70(14) . . . . no C17 C11 C16 C15 -178.44(14) . . . . no C12 C11 C17 C18 93.4(2) . . . . no C17 C11 C16 N11 -3.4(2) . . . . no C16 C11 C17 C19 147.88(17) . . . . no C16 C11 C12 C13 -1.9(2) . . . . no C12 C11 C17 C19 -32.1(2) . . . . no C12 C11 C16 N11 176.61(13) . . . . no C16 C11 C17 C18 -86.6(2) . . . . no C17 C11 C12 C13 178.04(16) . . . . no C12 C11 C16 C15 1.5(2) . . . . no C11 C12 C13 C14 1.1(3) . . . . no C12 C13 C14 C15 0.2(3) . . . . no C13 C14 C15 C16 -0.5(2) . . . . no C13 C14 C15 C110 -178.22(16) . . . . no C14 C15 C110 C111 70.0(2) . . . . no C16 C15 C110 C111 -107.61(18) . . . . no C14 C15 C16 N11 -175.25(14) . . . . no C110 C15 C16 C11 177.27(14) . . . . no C14 C15 C16 C11 -0.3(2) . . . . no C14 C15 C110 C112 -53.5(2) . . . . no C16 C15 C110 C112 128.92(17) . . . . no C110 C15 C16 N11 2.4(2) . . . . no C112 C110 C111 H111 63.9(13) . . . . no H110 C110 C111 H111' 64.3(16) . . . . no H110 C110 C111 H111" -58.9(15) . . . . no H110 C110 C111 H111 -179.2(16) . . . . no C15 C110 C112 H112' -175.0(13) . . . . no C15 C110 C111 H111 -60.6(13) . . . . no C111 C110 C112 H112' 61.6(13) . . . . no C112 C110 C111 H111" -175.7(12) . . . . no C111 C110 C112 H112 178.3(14) . . . . no H110 C110 C112 H112' -55.6(16) . . . . no C111 C110 C112 H112" -59.8(14) . . . . no C15 C110 C112 H112" 63.6(14) . . . . no C15 C110 C112 H112 -58.4(14) . . . . no C15 C110 C111 H111' -177.1(13) . . . . no H110 C110 C112 H112 61.1(17) . . . . no C112 C110 C111 H111' -52.5(13) . . . . no C15 C110 C111 H111" 59.7(12) . . . . no H110 C110 C112 H112" -177.0(16) . . . . no C115 C113 C114 H114' 23.7(14) . . . . no C115 C113 C114 H114" -94.7(15) . . . . no N11 C113 C115 H115 -179.2(12) . . . . no N11 C113 C114 H114" 85.2(15) . . . . no C115 C113 C114 H114 149.3(13) . . . . no N11 C113 C114 H114 -30.8(13) . . . . no N11 C113 C114 H114' -156.4(14) . . . . no C114 C113 C115 H115 0.7(12) . . . . no H115 C115 C116 C117 -3.4(11) . . . . no H115 C115 C116 N12 178.0(11) . . . . no N12 C116 C117 H117" 62.9(17) . . . . no C115 C116 C117 H117 130.3(15) . . . . no N12 C116 C117 H117 -51.0(15) . . . . no N12 C116 C117 H117' -172.1(16) . . . . no C115 C116 C117 H117" -115.8(17) . . . . no C115 C116 C117 H117' 9.2(16) . . . . no C118 C119 C120 H120 178.1(12) . . . . no C124 C119 C120 H120 -2.9(12) . . . . no C120 C119 C124 H124 173.7(11) . . . . no C118 C119 C124 H124 -7.3(11) . . . . no H120 C120 C121 C122 -178.5(12) . . . . no H120 C120 C121 H121 -0.1(18) . . . . no C119 C120 C121 H121 177.8(13) . . . . no C27 C21 C22 C23 -179.73(16) . . . . no C22 C21 C26 N21 -173.26(14) . . . . no C22 C21 C26 C25 1.4(2) . . . . no C26 C21 C22 C23 -0.1(2) . . . . no C26 C21 C27 C28 -112.1(2) . . . . no C26 C21 C27 C29 125.3(2) . . . . no H121 C121 C122 H122 0(2) . . . . no C27 C21 C26 N21 6.3(2) . . . . no C27 C21 C26 C25 -179.01(14) . . . . no C22 C21 C27 C28 67.4(2) . . . . no C22 C21 C27 C29 -55.1(3) . . . . no C120 C121 C122 H122 178.0(14) . . . . no H121 C121 C122 C123 -177.8(14) . . . . no C21 C22 C23 C24 -1.0(3) . . . . no H122 C122 C123 C118 -177.6(13) . . . . no H122 C122 C123 C127 3.3(13) . . . . no C122 C123 C127 H127 -168.7(12) . . . . no C118 C123 C127 H127 12.3(12) . . . . no C22 C23 C24 C25 1.0(3) . . . . no C119 C124 C125 H125 -63.7(15) . . . . no C126 C124 C125 H125' 49.9(14) . . . . no C126 C124 C125 H125 171.0(15) . . . . no H124 C124 C125 H125' -67.6(18) . . . . no C126 C124 C125 H125" -67.2(16) . . . . no H124 C124 C125 H125 53.6(18) . . . . no C119 C124 C125 H125" 58.1(16) . . . . no H124 C124 C126 H126 169(2) . . . . no H124 C124 C126 H126" -64(2) . . . . no C119 C124 C126 H126 -71.0(17) . . . . no C125 C124 C126 H126' -62.2(17) . . . . no H124 C124 C125 H125" 175.4(19) . . . . no C23 C24 C25 C210 178.93(15) . . . . no C23 C24 C25 C26 0.3(2) . . . . no C119 C124 C126 H126' 173.2(16) . . . . no C119 C124 C126 H126" 56.2(17) . . . . no H124 C124 C126 H126' 53(2) . . . . no C125 C124 C126 H126" -179.2(16) . . . . no C119 C124 C125 H125' 175.2(14) . . . . no C125 C124 C126 H126 53.5(17) . . . . no C210 C25 C26 C21 179.91(14) . . . . no C24 C25 C210 C211 -67.6(2) . . . . no C26 C25 C210 C211 111.00(18) . . . . no C24 C25 C210 C212 55.73(19) . . . . no C24 C25 C26 C21 -1.5(2) . . . . no C210 C25 C26 N21 -5.5(2) . . . . no C24 C25 C26 N21 173.16(13) . . . . no C26 C25 C210 C212 -125.67(16) . . . . no C123 C127 C128 H128 62.9(17) . . . . no C129 C127 C128 H128 -61.5(17) . . . . no C129 C127 C128 H128' 178.3(17) . . . . no C123 C127 C128 H128" -175.9(13) . . . . no H127 C127 C128 H128 -179(2) . . . . no C129 C127 C128 H128" 59.8(13) . . . . no C123 C127 C129 H129" -61.2(18) . . . . no C123 C127 C129 H129 178.0(15) . . . . no C123 C127 C129 H129' 55.9(15) . . . . no H127 C127 C128 H128' 61(2) . . . . no H127 C127 C128 H128" -57.3(18) . . . . no C123 C127 C128 H128' -57.3(17) . . . . no H127 C127 C129 H129" -179(2) . . . . no H127 C127 C129 H129 59.8(19) . . . . no C128 C127 C129 H129" 64.0(18) . . . . no C128 C127 C129 H129 -56.8(15) . . . . no C128 C127 C129 H129' -178.9(15) . . . . no H127 C127 C129 H129' -62.3(19) . . . . no H130' C130 C131 C132 -142.0(14) . . . . no H130' C130 C131 C136 39.1(14) . . . . no H130 C130 C131 C132 -18.4(15) . . . . no H130 C130 C131 C136 162.7(15) . . . . no C130 C131 C136 H136 0.4(13) . . . . no C132 C131 C136 H136 -178.5(13) . . . . no C130 C131 C132 H132 2.3(15) . . . . no C136 C131 C132 H132 -178.8(14) . . . . no H132 C132 C133 H133 2(2) . . . . no H132 C132 C133 C134 178.1(15) . . . . no C131 C132 C133 H133 -176.7(16) . . . . no H133 C133 C134 C135 177.2(15) . . . . no H133 C133 C134 H134 2(2) . . . . no C132 C133 C134 H134 -174.3(16) . . . . no H134 C134 C135 H135 -5(2) . . . . no C133 C134 C135 H135 179.5(13) . . . . no H134 C134 C135 C136 174.7(16) . . . . no C134 C135 C136 H136 178.7(14) . . . . no H135 C135 C136 C131 179.9(13) . . . . no H135 C135 C136 H136 -1.1(19) . . . . no C214 C213 C215 C216 173.98(15) . . . . no N21 C213 C215 C216 -5.8(3) . . . . no C213 C215 C216 N22 5.3(3) . . . . no C213 C215 C216 C217 -174.61(16) . . . . no N22 C218 C223 C227 -1.8(2) . . . . no C219 C218 C223 C222 1.3(2) . . . . no C219 C218 C223 C227 -177.36(14) . . . . no N22 C218 C219 C224 5.2(2) . . . . no C223 C218 C219 C220 0.0(2) . . . . no N22 C218 C219 C220 -175.43(13) . . . . no N22 C218 C223 C222 176.84(14) . . . . no C223 C218 C219 C224 -179.35(14) . . . . no C224 C219 C220 C221 177.75(15) . . . . no C218 C219 C220 C221 -1.7(2) . . . . no C218 C219 C224 C226 -118.20(17) . . . . no C220 C219 C224 C225 -61.4(2) . . . . no C218 C219 C224 C225 117.99(17) . . . . no C220 C219 C224 C226 62.4(2) . . . . no C219 C220 C221 C222 1.9(3) . . . . no C220 C221 C222 C223 -0.4(3) . . . . no C221 C222 C223 C218 -1.1(2) . . . . no C221 C222 C223 C227 177.58(16) . . . . no C218 C223 C227 C228 -120.70(19) . . . . no C218 C223 C227 C229 115.3(2) . . . . no C222 C223 C227 C229 -63.3(2) . . . . no C222 C223 C227 C228 60.6(2) . . . . no Fe21 C230 C231 C236 74.61(17) . . . . no Fe21 C230 C231 C232 -104.05(16) . . . . no C230 C231 C232 C233 179.08(16) . . . . no C230 C231 C236 C235 -179.07(15) . . . . no C232 C231 C236 C235 -0.3(2) . . . . no C236 C231 C232 C233 0.4(2) . . . . no C31 C32 C33 C34 178.0(5) . . . . no C231 C232 C233 C234 0.1(3) . . . . no C232 C233 C234 C235 -0.5(3) . . . . no C32 C33 C34 C35 -178.6(5) . . . . no C233 C234 C235 C236 0.5(3) . . . . no C234 C235 C236 C231 -0.1(3) . . . . no C41 C42 C43 C44 178.6(8) . . . . no C42 C43 C44 C45 176.1(9) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Fe11 C17 3.6265(17) . . no Fe11 C110 4.0065(18) . . no Fe11 C124 3.8820(17) . . no Fe11 C127 3.8492(18) . . no Fe11 C129 3.998(3) . . no Fe21 C210 3.9006(16) . . no Fe21 C27 3.8300(17) . . no Fe21 C28 4.039(3) . . no Fe21 C224 3.7722(17) . . no Fe21 C227 3.9180(18) . . no Fe11 H111" 3.48(2) . . no Fe11 H136 3.516(18) . . no Fe11 H17 2.84(2) . . no Fe11 H124 3.349(17) . . no Fe11 H129' 3.31(2) . . no Fe11 H127 3.363(18) . . no Fe11 H125 3.35(2) . . no Fe21 H226" 3.48(2) . . no Fe21 H28" 3.39(3) . . no Fe21 H27 3.440(19) . . no Fe21 H224 3.228(17) . . no Fe21 H210 3.447(17) . . no Fe21 H211 3.45(2) . . no Fe21 H227 3.39(2) . . no Fe21 H236 3.473(18) . . no N11 H17 2.49(2) . . no N11 H110 2.493(17) . . no N11 H18' 2.93(3) . . no N12 H124 2.453(17) . . no N12 H127 2.442(18) . . no N21 H27 2.500(19) . . no N21 H210 2.491(16) . . no N22 H224 2.453(17) . . no N22 H227 2.433(19) . . no C11 C136 3.469(2) . . no C12 C136 3.577(2) . . no C12 C135 3.545(2) . . no C15 C114 3.336(2) . . no C17 C113 3.503(2) . . no C17 Fe11 3.6265(17) . . no C18 C113 3.537(4) . . no C21 C214 3.532(2) . . no C24 C220 3.512(2) . 4_554 no C25 C214 3.412(2) . . no C27 C213 3.536(2) . . no C27 Fe21 3.8300(17) . . no C28 Fe21 4.039(3) . . no C110 Fe11 4.0065(18) . . no C110 C113 3.476(2) . . no C110 C114 3.576(2) . . no C11 H114 3.03(2) . . no C12 H19 2.98(2) . . no C12 H19" 2.82(3) . . no C12 H18" 3.08(2) . . no C113 C110 3.476(2) . . no C113 C18 3.537(4) . . no C113 C17 3.503(2) . . no C14 H111 2.86(2) . . no C14 H112" 2.80(2) . . no C114 C110 3.576(2) . . no C114 C15 3.336(2) . . no C15 H114 2.98(2) . . no C16 H114 2.49(2) . . no C16 H18' 3.05(3) . . no C116 C127 3.463(2) . . no C116 C124 3.519(2) . . no C117 C123 3.406(2) . . no C117 C119 3.374(2) . . no C119 C117 3.374(2) . . no C19 H12 2.605(18) . . no C21 H214" 3.00(2) . . no C22 H234 3.04(2) . 3_665 no C22 H29" 2.71(3) . . no C22 H28 2.81(3) . . no C123 C117 3.406(2) . . no C23 H35" 3.0598 . 1_655 no C23 H234 3.09(2) . 3_665 no C24 H211" 2.84(2) . . no C124 C116 3.519(2) . . no C124 Fe11 3.8820(17) . . no C24 H212 2.83(2) . . no C25 H236 3.079(18) . . no C25 H214 3.05(2) . . no C26 H214" 2.66(2) . . no C26 H214 2.85(2) . . no C127 Fe11 3.8492(18) . . no C127 C116 3.463(2) . . no C28 H22 3.013(18) . . no C29 H22 2.836(18) . . no C129 Fe11 3.998(3) . . no C31 H125' 2.97(2) . . no C135 C12 3.545(2) . . no C136 C11 3.469(2) . . no C136 C12 3.577(2) . . no C44 @28" 3.04(2) . 2_645 no C210 Fe21 3.9006(16) . . no C210 C213 3.477(2) . . no C111 H14 3.037(19) . . no C111 @28' 3.05(3) . 4_554 no C112 H14 2.79(2) . . no C113 H110 2.809(17) . . no C213 C210 3.477(2) . . no C113 H18' 2.69(3) . . no C213 C27 3.536(2) . . no C114 H110 3.091(16) . . no C114 H44 3.0048 . 3_655 no C214 C21 3.532(2) . . no C114 H18' 2.74(3) . . no C214 C25 3.412(2) . . no C115 H29' 2.92(3) . 2_645 no C115 H232 2.974(19) . . no C116 H127 2.802(18) . . no C216 C227 3.382(2) . . no C116 H124 2.888(17) . . no C217 C223 3.405(2) . . no C217 C219 3.522(2) . . no C118 H117 2.65(2) . . no C118 H117" 2.73(2) . . no C219 C217 3.522(2) . . no C119 H117 2.85(2) . . no C120 H125" 2.91(2) . . no C120 H19" 3.05(3) . 2_555 no C120 H126 2.83(3) . . no C220 C24 3.512(2) . 4_555 no C121 @17' 2.94(3) . 1_455 no C122 H129" 2.92(3) . . no C122 @17' 2.92(3) . 1_455 no C122 H111 3.03(2) . 4_555 no C122 H128 2.76(3) . . no C223 C217 3.405(2) . . no C123 H117" 2.99(2) . . no C224 Fe21 3.7722(17) . . no C125 H233 3.05(2) . . no C125 H31 3.0877 . . no C125 H120 3.059(18) . . no C126 H120 2.795(17) . . no C227 C216 3.382(2) . . no C227 Fe21 3.9180(18) . . no C128 H33' 3.0556 . 4_555 no C128 H122 2.73(2) . . no C128 H29 3.01(4) . 2_645 no C129 H122 3.08(2) . . no C132 H210 3.078(16) . 1_455 no C133 H224 3.089(18) . 1_455 no C134 H13 2.98(2) . 3_555 no C134 H19 2.99(2) . . no C134 @11' 3.05(2) . 1_455 no C135 H19 3.07(2) . . no C136 @12' 2.85(2) . 1_455 no C211 H24 3.002(17) . . no C212 H122 2.99(2) . 4_654 no C212 H24 2.845(16) . . no C213 H210 2.822(17) . . no C213 H18 3.10(3) . 2_655 no C213 H27 2.898(19) . . no C214 H34' 2.9956 . 3_665 no C215 H132 3.00(2) . 1_655 no C216 H227 2.740(19) . . no C216 H224 2.997(17) . . no C218 H217" 2.65(2) . . no C218 H217 2.72(3) . . no C219 H217" 2.97(2) . . no C220 H225 2.87(2) . . no C220 H226 2.83(2) . . no C220 H24 2.893(17) . 4_555 no C221 H117' 2.76(2) . . no C222 H117' 2.98(2) . . no C222 @11" 3.07(2) . 4_555 no C222 H229 2.81(3) . . no C222 H228" 2.79(2) . . no C223 H217 2.95(3) . . no C224 H133 3.01(2) . 1_655 no C225 H220 2.957(17) . . no C226 H133 3.09(2) . 1_655 no C226 H220 2.945(18) . . no C228 H222 2.884(18) . . no C228 H43 3.0366 . 2_655 no C229 H222 2.960(19) . . no C230 H114" 3.10(2) . . no C230 H226" 2.99(2) . . no C231 H28" 2.96(3) . . no C232 H28" 2.98(3) . . no C232 H110 3.043(16) . . no C234 H111' 3.01(2) . . no C235 H22 3.034(18) . 3_665 no C236 H112' 2.86(2) . . no H111' H112' 2.50(3) . . no H111' C234 3.01(2) . . no H111" Fe11 3.48(2) . . no H111" H130' 2.59(3) . . no H112' C236 2.86(2) . . no H112' H111' 2.50(3) . . no H112" H14 2.28(3) . . no H112" H111 2.57(3) . . no H112" C14 2.80(2) . . no H114' H115 2.31(3) . . no H114" C230 3.10(2) . . no H117' H115 2.25(3) . . no H117' C222 2.98(2) . . no H117' C221 2.76(2) . . no H117" C118 2.73(2) . . no H117" C123 2.99(2) . . no H125' H126' 2.46(3) . . no H125' H233 2.52(3) . . no H125' C31 2.97(2) . . no H125' H31 2.5542 . . no H125" H19' 2.53(3) . 2_555 no H125" C120 2.91(2) . . no H125" H126 2.54(3) . . no H126' H125' 2.46(3) . . no H12 H19" 2.16(3) . . no H12 C19 2.605(18) . . no H126" H117 2.50(4) . . no H13 H134 2.35(3) . 3_555 no H13 C134 2.98(2) . 3_555 no H128' C111 3.05(3) . 4_555 no H14 C112 2.79(2) . . no H14 H111 2.54(3) . . no H14 C111 3.037(19) . . no H14 H112" 2.28(3) . . no H128" H29 2.57(5) . 2_645 no H128" H33 2.4595 . 2_545 no H128" H129 2.52(3) . . no H129' Fe11 3.31(2) . . no H129" H128 2.52(4) . . no H129" C122 2.92(3) . . no H17 N11 2.49(2) . . no H17 Fe11 2.84(2) . . no H130' H111" 2.59(3) . . no H130' H136 2.55(3) . . no H18 C213 3.10(3) . 2_645 no H18 H27 2.60(3) . 2_645 no H18 H19' 2.50(3) . . no H18' C16 3.05(3) . . no H18' H114 2.44(3) . . no H18' N11 2.93(3) . . no H18' C114 2.74(3) . . no H18' C113 2.69(3) . . no H18" C12 3.08(2) . . no H18" H19" 2.36(4) . . no H211' H212' 2.51(3) . . no H211' C134 3.05(2) . 1_655 no H19 C134 2.99(2) . . no H19 C12 2.98(2) . . no H19 C135 3.07(2) . . no H19' @25" 2.53(3) . 2_545 no H19' H18 2.50(3) . . no H19" C12 2.82(3) . . no H19" H12 2.16(3) . . no H19" H120 2.56(3) . 2_545 no H19" H18" 2.36(4) . . no H19" C120 3.05(3) . 2_545 no H211" C222 3.07(2) . 4_554 no H211" H212 2.54(3) . . no H211" H24 2.47(3) . . no H211" C24 2.84(2) . . no H212' H211' 2.51(3) . . no H212' H122 2.57(3) . 4_654 no H212' C136 2.85(2) . 1_655 no H212" H32 2.4995 . 3_665 no H212" H214 2.51(3) . . no H22 C29 2.836(18) . . no H22 H235 2.41(3) . 3_665 no H22 H29" 2.24(4) . . no H22 H28 2.44(4) . . no H22 C235 3.034(18) . 3_665 no H22 C28 3.013(18) . . no H214' H215 2.29(3) . . no H23 H220 2.59(3) . 4_554 no H214" C21 3.00(2) . . no H214" C26 2.66(2) . . no H24 C211 3.002(17) . . no H24 C212 2.845(16) . . no H24 C220 2.893(17) . 4_554 no H24 H211" 2.47(3) . . no H24 H212 2.35(3) . . no H217' C122 2.92(3) . 1_655 no H217' H215 2.22(3) . . no H217' C121 2.94(3) . 1_655 no H217" C218 2.65(2) . . no H217" H225' 2.50(3) . . no H217" C219 2.97(2) . . no H225' H217" 2.50(3) . . no H27 H18 2.60(3) . 2_655 no H27 C213 2.898(19) . . no H27 N21 2.500(19) . . no H27 Fe21 3.440(19) . . no H225" H226' 2.51(3) . . no H28 H22 2.44(4) . . no H28 H29" 2.49(4) . . no H28 C22 2.81(3) . . no H28' H29' 2.48(4) . . no H28" C232 2.98(3) . . no H28" C231 2.96(3) . . no H28" Fe21 3.39(3) . . no H226' H133 2.55(3) . 1_655 no H226' H225" 2.51(3) . . no H29 C128 3.01(4) . 2_655 no H29 @28" 2.57(5) . 2_655 no H29' H28' 2.48(4) . . no H29' C115 2.92(3) . 2_655 no H29" H22 2.24(4) . . no H29" C22 2.71(3) . . no H29" H28 2.49(4) . . no H226" Fe21 3.48(2) . . no H226" C230 2.99(2) . . no H226" H230' 2.58(3) . . no H228' H217 2.45(4) . . no H31 H125' 2.5542 . . no H31 H33 2.5471 . . no H31 C125 3.0877 . . no H31" H33' 2.5438 . . no H228" H222 2.33(3) . . no H228" H44' 2.4056 . 2_655 no H228" H43' 2.4281 . 4_555 no H228" C222 2.79(2) . . no H228" C44 3.04(2) . 2_655 no H32 @12" 2.4995 . 3_665 no H32 H34 2.5465 . . no H32' H34' 2.5996 . . no H33 H35" 2.4630 . . no H33 @28" 2.4595 . 2_555 no H33 H31 2.5471 . . no H33' C128 3.0556 . 4_554 no H33' H128 2.4908 . 4_554 no H33' H31" 2.5438 . . no H33' H35 2.5402 . . no H34 H32 2.5465 . . no H34' H32' 2.5996 . . no H34' C214 2.9956 . 3_665 no H230' H232 2.38(3) . . no H230' H226" 2.58(3) . . no H35 H33' 2.5402 . . no H35" H33 2.4630 . . no H35" C23 3.0598 . 1_455 no H42 H44' 2.4720 . . no H42' H44 2.5119 . . no H43 C228 3.0366 . 2_645 no H43 H228 2.5850 . 2_645 no H43 H45 2.4134 . . no H43' H45" 2.5080 . . no H43' @28" 2.4281 . 4_554 no H44 C114 3.0048 . 3_655 no H44 H42' 2.5119 . . no H44' H42 2.4720 . . no H44' H112 2.4900 . 3_655 no H44' @28" 2.4056 . 2_645 no H45 H43 2.4134 . . no H45" H43' 2.5080 . . no H110 C114 3.091(16) . . no H110 C113 2.809(17) . . no H110 C232 3.043(16) . . no H110 N11 2.493(17) . . no H111 H112" 2.57(3) . . no H111 H14 2.54(3) . . no H111 C122 3.03(2) . 4_554 no H111 C14 2.86(2) . . no H112 H44' 2.4900 . 3_655 no H114 H18' 2.44(3) . . no H114 C15 2.98(2) . . no H114 C16 2.49(2) . . no H114 C11 3.03(2) . . no H115 H114' 2.31(3) . . no H115 H117' 2.25(3) . . no H117 H126" 2.50(4) . . no H117 C119 2.85(2) . . no H117 C118 2.65(2) . . no H120 C126 2.795(17) . . no H120 H126 2.31(3) . . no H120 H19" 2.56(3) . 2_555 no H120 C125 3.059(18) . . no H122 C129 3.08(2) . . no H122 H128 2.18(3) . . no H122 C128 2.73(2) . . no H122 @12' 2.57(3) . 4_455 no H122 C212 2.99(2) . 4_455 no H124 Fe11 3.349(17) . . no H124 C116 2.888(17) . . no H124 N12 2.453(17) . . no H125 Fe11 3.35(2) . . no H126 C120 2.83(3) . . no H126 H125" 2.54(3) . . no H126 H120 2.31(3) . . no H127 Fe11 3.363(18) . . no H127 N12 2.442(18) . . no H127 C116 2.802(18) . . no H128 H122 2.18(3) . . no H128 H129" 2.52(4) . . no H128 H33' 2.4908 . 4_555 no H128 C122 2.76(3) . . no H129 H128" 2.52(3) . . no H130 H132 2.39(3) . . no H132 C215 3.00(2) . 1_455 no H132 H130 2.39(3) . . no H133 H224 2.40(3) . 1_455 no H133 C226 3.09(2) . 1_455 no H133 C224 3.01(2) . 1_455 no H133 @26' 2.55(3) . 1_455 no H134 H13 2.35(3) . 3_555 no H136 H130' 2.55(3) . . no H136 Fe11 3.516(18) . . no H210 Fe21 3.447(17) . . no H210 N21 2.491(16) . . no H210 C213 2.822(17) . . no H210 C132 3.078(16) . 1_655 no H211 Fe21 3.45(2) . . no H212 C24 2.83(2) . . no H212 H211" 2.54(3) . . no H212 H24 2.35(3) . . no H214 H212" 2.51(3) . . no H214 C25 3.05(2) . . no H214 C26 2.85(2) . . no H215 H217' 2.22(3) . . no H215 H214' 2.29(3) . . no H217 C218 2.72(3) . . no H217 C223 2.95(3) . . no H217 H228' 2.45(4) . . no H220 H23 2.59(3) . 4_555 no H220 H225 2.46(3) . . no H220 H226 2.44(3) . . no H220 C225 2.957(17) . . no H220 C226 2.945(18) . . no H222 H229 2.45(3) . . no H222 H228" 2.33(3) . . no H222 C228 2.884(18) . . no H222 C229 2.960(19) . . no H224 C133 3.089(18) . 1_655 no H224 C216 2.997(17) . . no H224 H133 2.40(3) . 1_655 no H224 N22 2.453(17) . . no H224 Fe21 3.228(17) . . no H225 C220 2.87(2) . . no H225 H226 2.54(3) . . no H225 H220 2.46(3) . . no H226 C220 2.83(2) . . no H226 H225 2.54(3) . . no H226 H220 2.44(3) . . no H227 N22 2.433(19) . . no H227 Fe21 3.39(2) . . no H227 C216 2.740(19) . . no H228 H43 2.5850 . 2_655 no H229 C222 2.81(3) . . no H229 H222 2.45(3) . . no H230 H236 2.57(3) . . no H232 H230' 2.38(3) . . no H232 C115 2.974(19) . . no H233 C125 3.05(2) . . no H233 H125' 2.52(3) . . no H234 C22 3.04(2) . 3_665 no H234 C23 3.09(2) . 3_665 no H235 H22 2.41(3) . 3_665 no H236 C25 3.079(18) . . no H236 H230 2.57(3) . . no H236 Fe21 3.473(18) . . no 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 _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C17 H17 N11 1.00(2) 2.49(2) 2.862(2) 101.8(13) . yes C27 H27 N21 0.917(18) 2.500(19) 2.929(2) 108.9(13) . yes C110 H110 N11 0.973(17) 2.493(17) 2.951(2) 108.6(11) . yes C124 H124 N12 0.956(17) 2.453(17) 2.928(2) 110.5(12) . yes C127 H127 N12 0.952(18) 2.442(18) 2.911(2) 110.2(13) . yes C210 H210 N21 0.955(18) 2.491(16) 2.942(2) 108.9(11) . yes C224 H224 N22 0.961(17) 2.453(17) 2.933(2) 110.7(12) . yes C227 H227 N22 0.927(19) 2.433(19) 2.917(2) 112.6(14) . yes #===END of Crystallographic Information File data_c54h48bf _database_code_CSD 185603 _audit_creation_date '2001-11-08 16:04:43' _audit_creation_method 'PLATON
option' _audit_update_record ; ? ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H48 B F15 Fe N2' _chemical_formula_structural ? _chemical_formula_sum 'C54 H48 B F15 Fe N2' _chemical_formula_weight 1076.62 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' F F 0.0171 0.0103 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 44.806(3) _cell_length_b 13.349(1) _cell_length_c 17.780(1) _cell_angle_alpha 90 _cell_angle_beta 113.282(5) _cell_angle_gamma 90 _cell_volume 9768.5(12) _cell_formula_units_Z 8 _cell_measurement_temperature 110(1) _cell_measurement_reflns_used 1379 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 17.85 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 1379 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description 'platelet' _exptl_crystal_colour 'red-orange' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4416 _exptl_absorpt_coefficient_mu 0.406 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.9416 _exptl_absorpt_correction_T_max 0.9682 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_measurement_device_type ; Bruker Smart Apex ; _diffrn_measurement_method 'phi and omega scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2000)). ; _diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 34522 _diffrn_reflns_av_R_equivalents 0.3431 _diffrn_reflns_av_sigmaI/netI 0.4426 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001) ; # number of unique reflections _reflns_number_total 11209 _reflns_number_gt 3022 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker Version 5.264, 2001' _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_structure_solution ; SIR-97 (Altomare et al., 1997) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 2001) PLATON (Spek, 1994) ; _computing_publication_material ; PLATON (Spek, 1990) SHELXL (Sheldrick, 1997) ; #=============================================================================== # 8. REFINEMENT DATA _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^)+(0.0338P)^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 refall _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00050(7) _refine_ls_extinction_expression ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11209 _refine_ls_number_parameters 851 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.3106 _refine_ls_R_factor_gt 0.0678 _refine_ls_wR_factor_ref 0.1767 _refine_ls_wR_factor_gt 0.1095 _refine_ls_goodness_of_fit_ref 0.869 _refine_ls_restrained_S_all 0.869 _refine_ls_shift/su_max 0.158 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.427 _refine_diff_density_min -0.511 _refine_diff_density_rms 0.082 _vrn_publ_code_void_volume 71.0 _vrn_publ_code_meas_time 13.5 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags Fe Fe Uani 0.12880(2) 0.28531(8) 0.15337(6) 1.000 0.0281(4) . . F1 F Uani 0.16941(9) -0.0124(3) 0.3673(2) 1.000 0.0395(17) . . F2 F Uani 0.23329(10) -0.0231(3) 0.4177(3) 1.000 0.0571(19) . . F3 F Uani 0.27324(9) 0.1030(3) 0.5345(3) 1.000 0.0495(16) . . F4 F Uani 0.24638(9) 0.2421(3) 0.6016(2) 1.000 0.0484(17) . . F5 F Uani 0.18280(9) 0.2538(3) 0.5541(2) 1.000 0.0389(16) . . F6 F Uani 0.16099(9) 0.0785(3) 0.6040(2) 1.000 0.0379(16) . . F7 F Uani 0.13773(11) 0.1209(3) 0.7156(2) 1.000 0.0523(19) . . F8 F Uani 0.08345(11) 0.2359(3) 0.6776(3) 1.000 0.070(2) . . F9 F Uani 0.05288(10) 0.3079(3) 0.5213(3) 1.000 0.0603(19) . . F10 F Uani 0.07445(9) 0.2649(3) 0.4080(2) 1.000 0.0511(18) . . F11 F Uani 0.15115(9) -0.0734(3) 0.4928(2) 1.000 0.0396(17) . . F12 F Uani 0.11839(10) -0.2416(3) 0.4414(3) 1.000 0.0515(17) . . F13 F Uani 0.05996(10) -0.2419(3) 0.3105(2) 1.000 0.0522(17) . . F14 F Uani 0.03490(10) -0.0635(3) 0.2358(3) 1.000 0.0576(19) . . F15 F Uani 0.06596(9) 0.1048(3) 0.2874(2) 1.000 0.0484(17) . . N1 N Uani 0.08413(12) 0.3306(4) 0.0882(3) 1.000 0.029(2) . . N2 N Uani 0.15047(12) 0.3921(4) 0.1169(3) 1.000 0.025(2) . . C1 C Uani 0.05740(15) 0.2940(6) 0.1094(4) 1.000 0.028(3) . . C2 C Uani 0.04978(16) 0.3511(6) 0.1664(4) 1.000 0.032(3) . . C3 C Uani 0.02537(18) 0.3141(7) 0.1878(5) 1.000 0.041(3) . . C4 C Uani 0.0090(2) 0.2261(7) 0.1570(5) 1.000 0.043(3) . . C5 C Uani 0.0172(2) 0.1743(7) 0.1020(5) 1.000 0.043(3) . . C6 C Uani 0.04181(15) 0.2051(6) 0.0774(4) 1.000 0.031(3) . . C7 C Uani 0.0652(2) 0.4519(6) 0.2000(5) 1.000 0.041(3) . . C8 C Uani 0.0742(3) 0.4654(9) 0.2916(6) 1.000 0.050(4) . . C9 C Uani 0.0405(3) 0.5368(9) 0.1577(7) 1.000 0.077(5) . . C10 C Uani 0.04873(19) 0.1427(7) 0.0135(5) 1.000 0.042(3) . . C11 C Uani 0.0547(3) 0.0308(8) 0.0363(8) 1.000 0.057(4) . . C12 C Uani 0.0205(3) 0.1511(11) -0.0686(6) 1.000 0.063(5) . . C13 C Uani 0.07723(16) 0.3974(5) 0.0269(4) 1.000 0.029(3) . . C14 C Uani 0.04207(18) 0.4184(7) -0.0290(5) 1.000 0.035(3) . . C15 C Uani 0.10056(17) 0.4522(6) 0.0117(5) 1.000 0.034(3) . . C16 C Uani 0.13429(17) 0.4559(5) 0.0554(4) 1.000 0.028(3) . . C17 C Uani 0.1514(2) 0.5402(7) 0.0343(6) 1.000 0.040(3) . . C18 C Uani 0.18492(16) 0.4121(5) 0.1649(4) 1.000 0.028(3) . . C19 C Uani 0.20848(17) 0.3556(5) 0.1496(4) 1.000 0.029(3) . . C20 C Uani 0.24083(18) 0.3732(6) 0.2007(5) 1.000 0.034(3) . . C21 C Uani 0.25010(19) 0.4373(6) 0.2662(5) 1.000 0.038(3) . . C22 C Uani 0.2265(2) 0.4903(7) 0.2799(5) 1.000 0.043(3) . . C23 C Uani 0.19322(17) 0.4813(5) 0.2294(4) 1.000 0.030(3) . . C24 C Uani 0.19898(17) 0.2832(6) 0.0783(4) 1.000 0.035(3) . . C25 C Uani 0.2235(2) 0.1953(7) 0.0947(6) 1.000 0.044(4) . . C26 C Uani 0.1939(2) 0.3343(7) -0.0026(5) 1.000 0.043(3) . . C27 C Uani 0.1680(2) 0.5444(7) 0.2465(5) 1.000 0.043(3) . . C28 C Uani 0.1776(3) 0.6543(7) 0.2596(6) 1.000 0.050(4) . . C29 C Uani 0.1602(2) 0.5032(8) 0.3162(6) 1.000 0.044(4) . . C30 C Uani 0.1217(2) 0.1433(6) 0.2221(4) 1.000 0.033(3) . . C31 C Uani 0.1358(2) 0.1118(6) 0.1696(5) 1.000 0.036(3) . . C32 C Uani 0.16793(18) 0.1335(5) 0.1846(4) 1.000 0.029(3) . . C33 C Uani 0.18553(17) 0.1934(5) 0.2519(4) 1.000 0.032(3) . . C34 C Uani 0.17103(19) 0.2266(6) 0.3042(5) 1.000 0.031(3) . . C35 C Uani 0.13956(15) 0.1999(5) 0.2934(4) 1.000 0.023(2) . . C36 C Uani 0.12517(18) 0.2224(6) 0.3535(4) 1.000 0.026(3) . . C37 C Uani 0.17168(16) 0.1173(5) 0.4611(4) 1.000 0.026(3) . . C38 C Uani 0.18756(17) 0.0515(5) 0.4289(4) 1.000 0.032(3) . . C39 C Uani 0.22065(18) 0.0459(6) 0.4524(5) 1.000 0.037(3) . . C40 C Uani 0.24089(18) 0.1068(6) 0.5114(5) 1.000 0.039(3) . . C41 C Uani 0.22720(18) 0.1752(6) 0.5450(4) 1.000 0.035(3) . . C42 C Uani 0.19374(18) 0.1801(5) 0.5185(4) 1.000 0.032(3) . . C43 C Uani 0.11971(17) 0.1689(5) 0.4980(4) 1.000 0.031(3) . . C44 C Uani 0.13384(17) 0.1363(5) 0.5796(4) 1.000 0.030(3) . . C45 C Uani 0.12236(19) 0.1579(6) 0.6386(4) 1.000 0.036(3) . . C46 C Uani 0.0949(2) 0.2147(6) 0.6191(5) 1.000 0.048(3) . . C47 C Uani 0.07976(17) 0.2510(5) 0.5414(5) 1.000 0.038(3) . . C48 C Uani 0.09172(18) 0.2268(6) 0.4836(4) 1.000 0.040(3) . . C49 C Uani 0.11191(16) 0.0267(6) 0.3913(4) 1.000 0.030(3) . . C50 C Uani 0.12222(17) -0.0664(6) 0.4274(4) 1.000 0.032(3) . . C51 C Uani 0.10582(19) -0.1541(6) 0.4015(5) 1.000 0.037(3) . . C52 C Uani 0.0768(2) -0.1545(7) 0.3365(5) 1.000 0.042(3) . . C53 C Uani 0.06408(18) -0.0673(7) 0.2992(5) 1.000 0.041(3) . . C54 C Uani 0.08119(18) 0.0204(6) 0.3275(4) 1.000 0.035(3) . . B B Uani 0.13225(18) 0.1334(6) 0.4263(5) 1.000 0.029(3) . . H3 H Uiso 0.0210(12) 0.353(4) 0.221(3) 1.000 0.030(16) . . H4 H Uiso -0.0066(14) 0.199(5) 0.174(4) 1.000 0.03(2) . . H5 H Uiso 0.0077(15) 0.125(5) 0.085(4) 1.000 0.03(2) . . H7 H Uiso 0.0773(17) 0.485(5) 0.168(4) 1.000 0.06(3) . . H8 H Uiso 0.0542(16) 0.453(5) 0.299(4) 1.000 0.04(2) . . H8' H Uiso 0.089(2) 0.527(6) 0.305(5) 1.000 0.09(3) . . H8" H Uiso 0.0891(17) 0.421(5) 0.307(4) 1.000 0.05(3) . . H9 H Uiso 0.0372(16) 0.534(5) 0.096(5) 1.000 0.06(3) . . H9' H Uiso 0.055(2) 0.624(7) 0.178(5) 1.000 0.12(4) . . H9" H Uiso 0.026(2) 0.530(8) 0.181(6) 1.000 0.11(5) . . H10 H Uiso 0.0678(13) 0.173(4) 0.016(3) 1.000 0.020(18) . . H11 H Uiso 0.067(3) 0.032(11) 0.079(8) 1.000 0.21(8) . . H11' H Uiso 0.0621(19) -0.020(6) -0.006(5) 1.000 0.09(3) . . H11" H Uiso 0.0319(14) 0.001(4) 0.036(3) 1.000 0.026(18) . . H12 H Uiso 0.0004(16) 0.135(5) -0.076(4) 1.000 0.04(2) . . H12' H Uiso 0.0271(12) 0.107(4) -0.102(3) 1.000 0.017(17) . . H12" H Uiso 0.0193(18) 0.220(6) -0.093(5) 1.000 0.07(3) . . H14 H Uiso 0.0249(15) 0.368(5) -0.007(4) 1.000 0.05(2) . . H14' H Uiso 0.0379(18) 0.405(6) -0.082(5) 1.000 0.08(3) . . H14" H Uiso 0.0400(12) 0.490(4) -0.026(3) 1.000 0.018(18) . . H15 H Uiso 0.0943(12) 0.502(4) -0.042(3) 1.000 0.022(17) . . H17 H Uiso 0.1500(14) 0.600(5) 0.060(4) 1.000 0.03(2) . . H17' H Uiso 0.1413(18) 0.549(6) -0.023(5) 1.000 0.08(3) . . H17" H Uiso 0.1744(18) 0.534(5) 0.045(4) 1.000 0.06(3) . . H20 H Uiso 0.2574(11) 0.337(3) 0.185(3) 1.000 0.030(14) . . H21 H Uiso 0.2727(16) 0.448(5) 0.304(4) 1.000 0.05(2) . . H22 H Uiso 0.234(2) 0.551(7) 0.320(6) 1.000 0.13(4) . . H24 H Uiso 0.1784(12) 0.257(4) 0.073(3) 1.000 0.016(16) . . H25 H Uiso 0.2421(12) 0.212(4) 0.083(3) 1.000 0.017(16) . . H25' H Uiso 0.2119(16) 0.158(5) 0.050(4) 1.000 0.05(3) . . H25" H Uiso 0.2310(12) 0.161(4) 0.156(3) 1.000 0.016(16) . . H26 H Uiso 0.169(3) 0.365(10) -0.012(8) 1.000 0.24(7) . . H26' H Uiso 0.1866(11) 0.282(4) -0.047(3) 1.000 0.016(16) . . H26" H Uiso 0.2130(14) 0.368(4) 0.000(3) 1.000 0.026(19) . . H27 H Uiso 0.1524(13) 0.542(4) 0.202(3) 1.000 0.019(19) . . H28 H Uiso 0.2008(12) 0.674(4) 0.311(3) 1.000 0.016(16) . . H28' H Uiso 0.1595(19) 0.690(6) 0.266(5) 1.000 0.08(3) . . H28" H Uiso 0.1837(13) 0.690(4) 0.219(3) 1.000 0.019(18) . . H29 H Uiso 0.1518(18) 0.437(6) 0.304(5) 1.000 0.07(3) . . H29' H Uiso 0.143(2) 0.549(6) 0.342(5) 1.000 0.12(3) . . H29" H Uiso 0.1821(15) 0.502(4) 0.365(4) 1.000 0.04(2) . . H30 H Uiso 0.1029(14) 0.126(5) 0.215(4) 1.000 0.03(2) . . H31 H Uiso 0.1288(14) 0.076(4) 0.134(4) 1.000 0.02(2) . . H32 H Uiso 0.1792(12) 0.104(4) 0.147(3) 1.000 0.017(16) . . H33 H Uiso 0.2112(12) 0.200(4) 0.263(3) 1.000 0.015(15) . . H34 H Uiso 0.1780(14) 0.261(4) 0.343(3) 1.000 0.02(2) . . H36 H Uiso 0.1003(14) 0.237(4) 0.324(3) 1.000 0.04(2) . . H36' H Uiso 0.1330(13) 0.279(4) 0.383(3) 1.000 0.019(19) . . 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 Fe 0.0284(6) 0.0338(7) 0.0214(6) 0.0039(6) 0.0090(5) 0.0003(5) F1 0.043(3) 0.046(3) 0.030(3) -0.011(2) 0.015(2) 0.005(2) F2 0.046(3) 0.077(4) 0.054(3) -0.003(3) 0.026(2) 0.019(3) F3 0.023(2) 0.064(3) 0.053(3) 0.015(2) 0.006(2) 0.005(2) F4 0.042(3) 0.045(3) 0.048(3) 0.001(2) 0.007(2) -0.011(2) F5 0.040(2) 0.032(3) 0.044(3) -0.007(2) 0.016(2) 0.000(2) F6 0.052(3) 0.043(3) 0.022(2) 0.009(2) 0.018(2) 0.006(2) F7 0.092(4) 0.047(3) 0.022(3) 0.005(2) 0.027(3) 0.011(3) F8 0.103(4) 0.080(4) 0.050(3) 0.013(3) 0.055(3) 0.026(3) F9 0.057(3) 0.084(4) 0.047(3) 0.002(3) 0.028(2) 0.021(3) F10 0.041(2) 0.081(4) 0.035(3) 0.011(3) 0.019(2) 0.019(2) F11 0.042(3) 0.039(3) 0.026(3) 0.009(2) 0.001(2) -0.001(2) F12 0.064(3) 0.032(3) 0.052(3) 0.001(2) 0.016(2) -0.002(2) F13 0.068(3) 0.046(3) 0.045(3) -0.012(2) 0.025(2) -0.027(2) F14 0.038(3) 0.078(4) 0.038(3) 0.000(3) -0.005(2) -0.013(3) F15 0.035(3) 0.054(3) 0.045(3) 0.014(2) 0.004(2) -0.001(2) N1 0.029(3) 0.034(4) 0.025(4) 0.007(3) 0.011(3) 0.003(3) N2 0.025(3) 0.027(4) 0.021(4) 0.003(3) 0.008(3) 0.000(3) C1 0.024(4) 0.036(5) 0.019(4) -0.002(4) 0.002(3) 0.000(4) C2 0.032(4) 0.040(5) 0.021(5) 0.003(4) 0.008(4) -0.003(4) C3 0.037(5) 0.060(7) 0.041(6) -0.003(5) 0.030(5) 0.000(5) C4 0.041(5) 0.057(7) 0.032(5) -0.006(5) 0.016(4) -0.009(5) C5 0.043(5) 0.051(7) 0.041(6) -0.009(5) 0.023(5) -0.019(5) C6 0.022(4) 0.056(6) 0.015(4) -0.008(4) 0.006(3) -0.008(4) C7 0.061(6) 0.040(6) 0.028(5) -0.004(4) 0.024(5) -0.009(5) C8 0.043(7) 0.063(8) 0.033(6) 0.005(5) 0.003(5) 0.009(6) C9 0.111(11) 0.065(9) 0.039(8) 0.015(6) 0.013(7) 0.012(8) C10 0.038(5) 0.050(6) 0.042(6) -0.023(5) 0.021(5) -0.025(5) C11 0.047(6) 0.053(8) 0.075(8) -0.025(6) 0.027(6) -0.009(5) C12 0.058(8) 0.104(11) 0.029(6) -0.026(7) 0.019(6) -0.025(7) C13 0.031(4) 0.032(5) 0.021(5) -0.001(4) 0.007(4) 0.003(4) C14 0.029(5) 0.044(6) 0.023(5) 0.008(5) 0.001(4) -0.005(4) C15 0.030(4) 0.033(5) 0.031(5) 0.007(4) 0.004(4) -0.003(4) C16 0.034(4) 0.033(5) 0.017(4) 0.004(4) 0.009(4) 0.000(4) C17 0.045(6) 0.040(6) 0.028(6) 0.011(5) 0.006(5) 0.000(5) C18 0.024(4) 0.032(5) 0.022(4) 0.012(4) 0.003(3) -0.002(4) C19 0.033(4) 0.033(5) 0.025(5) 0.006(4) 0.017(4) 0.003(4) C20 0.026(4) 0.040(5) 0.037(5) 0.013(4) 0.015(4) 0.000(4) C21 0.024(4) 0.056(6) 0.026(5) 0.007(5) 0.001(4) -0.012(4) C22 0.039(5) 0.041(6) 0.034(6) 0.002(5) 0.000(4) -0.010(4) C23 0.035(5) 0.028(5) 0.027(5) 0.006(4) 0.012(4) 0.006(4) C24 0.029(4) 0.050(6) 0.032(5) 0.000(5) 0.019(4) -0.004(4) C25 0.024(5) 0.059(7) 0.053(7) -0.004(6) 0.021(5) 0.004(5) C26 0.049(6) 0.054(7) 0.026(5) 0.001(5) 0.016(5) -0.020(5) C27 0.044(5) 0.047(6) 0.024(6) 0.002(5) 0.000(5) 0.004(5) C28 0.075(7) 0.029(6) 0.041(6) -0.005(5) 0.018(6) -0.009(6) C29 0.052(6) 0.046(7) 0.037(6) -0.008(5) 0.021(5) 0.000(5) C30 0.031(5) 0.047(6) 0.021(5) -0.002(4) 0.011(4) 0.003(4) C31 0.043(6) 0.029(5) 0.038(6) -0.002(5) 0.018(5) -0.004(4) C32 0.045(5) 0.035(5) 0.017(4) 0.004(4) 0.022(4) -0.001(4) C33 0.037(5) 0.034(5) 0.022(4) 0.009(4) 0.010(4) -0.002(4) C34 0.046(5) 0.031(5) 0.020(5) 0.000(4) 0.018(4) -0.007(4) C35 0.027(4) 0.026(4) 0.012(4) 0.003(4) 0.002(3) -0.001(4) C36 0.036(5) 0.025(5) 0.015(4) 0.007(4) 0.009(4) 0.002(4) C37 0.034(4) 0.029(5) 0.017(4) 0.006(4) 0.011(4) -0.005(4) C38 0.041(5) 0.035(5) 0.018(4) -0.002(4) 0.011(4) -0.009(4) C39 0.031(5) 0.045(6) 0.039(5) 0.002(5) 0.018(4) 0.009(4) C40 0.030(5) 0.053(6) 0.034(5) 0.022(5) 0.013(4) 0.004(4) C41 0.035(5) 0.034(5) 0.027(5) 0.003(4) 0.002(4) 0.002(4) C42 0.046(5) 0.031(5) 0.023(5) 0.005(4) 0.017(4) 0.000(4) C43 0.037(4) 0.030(5) 0.026(5) -0.006(4) 0.013(4) -0.006(4) C44 0.027(4) 0.033(5) 0.026(5) -0.003(4) 0.006(4) 0.000(4) C45 0.051(5) 0.039(5) 0.021(5) 0.000(4) 0.016(4) 0.006(4) C46 0.077(6) 0.045(5) 0.038(5) 0.000(5) 0.041(5) 0.008(5) C47 0.036(5) 0.039(5) 0.046(5) 0.008(4) 0.025(4) 0.013(4) C48 0.044(5) 0.058(6) 0.016(4) 0.006(4) 0.009(4) -0.004(5) C49 0.025(4) 0.043(5) 0.022(5) 0.001(4) 0.010(4) -0.004(4) C50 0.032(4) 0.035(5) 0.022(5) -0.007(4) 0.003(4) -0.004(4) C51 0.047(5) 0.035(5) 0.027(5) 0.007(4) 0.014(4) 0.004(4) C52 0.051(6) 0.049(6) 0.031(5) -0.011(5) 0.022(5) -0.023(5) C53 0.032(5) 0.060(7) 0.032(5) -0.002(5) 0.013(4) -0.014(5) C54 0.034(5) 0.038(5) 0.031(5) 0.014(4) 0.012(4) 0.014(4) B 0.023(5) 0.028(6) 0.028(5) 0.004(4) 0.002(4) 0.005(4) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe N1 1.970(6) . . yes Fe N2 1.973(6) . . yes Fe C30 2.344(8) . . yes Fe C31 2.340(8) . . yes F1 C38 1.373(8) . . yes F2 C39 1.351(9) . . yes F3 C40 1.342(10) . . yes F4 C41 1.366(8) . . yes F5 C42 1.362(8) . . yes F6 C44 1.359(9) . . yes F7 C45 1.359(8) . . yes F8 C46 1.359(10) . . yes F9 C47 1.347(9) . . yes F10 C48 1.357(8) . . yes F11 C50 1.360(8) . . yes F12 C51 1.367(9) . . yes F13 C52 1.367(10) . . yes F14 C53 1.348(10) . . yes F15 C54 1.363(9) . . yes N1 C1 1.474(9) . . yes N1 C13 1.346(8) . . yes N2 C16 1.349(8) . . yes N2 C18 1.463(9) . . yes C1 C2 1.414(10) . . no C1 C6 1.381(11) . . no C2 C3 1.383(12) . . no C2 C7 1.523(11) . . no C3 C4 1.379(13) . . no C4 C5 1.361(13) . . no C5 C6 1.399(12) . . no C6 C10 1.536(11) . . no C7 C8 1.526(13) . . no C7 C9 1.555(15) . . no C10 C11 1.543(14) . . no C10 C12 1.511(14) . . no C13 C14 1.520(11) . . no C13 C15 1.387(11) . . no C15 C16 1.401(11) . . no C16 C17 1.491(12) . . no C18 C19 1.409(11) . . no C18 C23 1.403(9) . . no C19 C20 1.393(11) . . no C19 C24 1.515(10) . . no C20 C21 1.371(11) . . no C21 C22 1.372(13) . . no C22 C23 1.409(12) . . no C23 C27 1.533(12) . . no C24 C25 1.554(12) . . no C24 C26 1.526(11) . . no C27 C28 1.521(13) . . no C27 C29 1.517(13) . . no C30 C31 1.383(12) . . no C30 C35 1.420(10) . . no C31 C32 1.387(13) . . no C32 C33 1.395(9) . . no C33 C34 1.400(11) . . no C34 C35 1.392(12) . . no C35 C36 1.481(10) . . no C36 B 1.692(11) . . yes C37 C38 1.388(10) . . no C37 C42 1.387(10) . . no C37 B 1.639(12) . . yes C38 C39 1.374(12) . . no C39 C40 1.353(12) . . no C40 C41 1.363(12) . . no C41 C42 1.384(12) . . no C43 C44 1.403(9) . . no C43 C48 1.408(11) . . no C43 B 1.653(11) . . yes C44 C45 1.369(11) . . no C45 C46 1.368(12) . . no C46 C47 1.365(11) . . no C47 C48 1.372(11) . . no C49 C50 1.391(11) . . no C49 C54 1.398(10) . . no C49 B 1.673(11) . . yes C50 C51 1.362(11) . . no C51 C52 1.356(12) . . no C52 C53 1.349(13) . . no C53 C54 1.381(12) . . no C3 H3 0.86(5) . . no C4 H4 0.94(7) . . no C5 H5 0.78(7) . . no C7 H7 1.03(8) . . no C8 H8 0.97(8) . . no C8 H8' 1.02(9) . . no C8 H8" 0.85(8) . . no C9 H9 1.05(8) . . no C9 H9' 1.31(10) . . no C9 H9" 0.90(10) . . no C10 H10 0.93(6) . . no C11 H11 0.74(14) . . no C11 H11' 1.15(8) . . no C11 H11" 1.09(7) . . no C12 H12 0.88(8) . . no C12 H12' 0.96(5) . . no C12 H12" 1.01(8) . . no C14 H14 1.20(7) . . no C14 H14' 0.90(8) . . no C14 H14" 0.96(5) . . no C15 H15 1.10(5) . . no C17 H17 0.93(7) . . no C17 H17' 0.94(8) . . no C17 H17" 0.97(9) . . no C20 H20 1.01(5) . . no C21 H21 0.98(7) . . no C22 H22 1.04(10) . . no C24 H24 0.96(6) . . no C25 H25 0.96(6) . . no C25 H25' 0.91(6) . . no C25 H25" 1.10(5) . . no C26 H26 1.14(14) . . no C26 H26' 1.01(5) . . no C26 H26" 0.95(7) . . no C27 H27 0.82(5) . . no C28 H28 1.11(6) . . no C28 H28' 0.99(9) . . no C28 H28" 0.99(6) . . no C29 H29 0.95(8) . . no C29 H29' 1.21(9) . . no C29 H29" 1.02(7) . . no C30 H30 0.83(7) . . no C31 H31 0.76(6) . . no C32 H32 1.06(5) . . no C33 H33 1.09(6) . . no C34 H34 0.78(5) . . no C36 H36 1.05(6) . . no C36 H36' 0.91(5) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Fe N2 95.9(2) . . . yes N1 Fe C30 103.8(3) . . . yes N1 Fe C31 115.6(3) . . . yes N2 Fe C30 160.3(3) . . . yes N2 Fe C31 134.1(3) . . . yes C30 Fe C31 34.4(3) . . . yes Fe N1 C1 119.2(4) . . . yes Fe N1 C13 122.3(5) . . . yes C1 N1 C13 118.5(6) . . . yes Fe N2 C16 123.1(5) . . . yes Fe N2 C18 118.9(4) . . . yes C16 N2 C18 117.6(6) . . . yes N1 C1 C2 117.1(6) . . . yes N1 C1 C6 120.6(6) . . . yes C2 C1 C6 122.2(7) . . . no C1 C2 C3 116.5(7) . . . no C1 C2 C7 123.9(7) . . . no C3 C2 C7 119.5(7) . . . no C2 C3 C4 123.3(8) . . . no C3 C4 C5 117.8(9) . . . no C4 C5 C6 123.0(8) . . . no C1 C6 C5 117.2(7) . . . no C1 C6 C10 123.6(7) . . . no C5 C6 C10 119.1(7) . . . no C2 C7 C8 114.2(7) . . . no C2 C7 C9 109.2(8) . . . no C8 C7 C9 105.5(8) . . . no C6 C10 C11 113.3(8) . . . no C6 C10 C12 109.7(8) . . . no C11 C10 C12 108.5(9) . . . no N1 C13 C14 119.9(7) . . . yes N1 C13 C15 123.9(7) . . . yes C14 C13 C15 116.2(7) . . . no C13 C15 C16 129.9(7) . . . no N2 C16 C15 122.9(7) . . . yes N2 C16 C17 121.0(7) . . . yes C15 C16 C17 115.9(7) . . . no N2 C18 C19 119.2(6) . . . yes N2 C18 C23 118.3(6) . . . yes C19 C18 C23 122.2(7) . . . no C18 C19 C20 116.7(6) . . . no C18 C19 C24 121.3(7) . . . no C20 C19 C24 121.9(7) . . . no C19 C20 C21 123.2(8) . . . no C20 C21 C22 118.5(8) . . . no C21 C22 C23 122.6(8) . . . no C18 C23 C22 116.7(7) . . . no C18 C23 C27 123.1(7) . . . no C22 C23 C27 120.3(7) . . . no C19 C24 C25 112.4(6) . . . no C19 C24 C26 113.1(7) . . . no C25 C24 C26 110.2(7) . . . no C23 C27 C28 112.0(8) . . . no C23 C27 C29 112.9(7) . . . no C28 C27 C29 111.5(8) . . . no Fe C30 C31 72.6(5) . . . yes Fe C30 C35 83.7(5) . . . yes C31 C30 C35 121.2(8) . . . no Fe C31 C30 73.0(5) . . . yes Fe C31 C32 84.0(5) . . . yes C30 C31 C32 121.5(7) . . . no C31 C32 C33 118.4(7) . . . no C32 C33 C34 119.8(8) . . . no C33 C34 C35 122.5(7) . . . no C30 C35 C34 116.2(7) . . . no C30 C35 C36 120.0(7) . . . no C34 C35 C36 123.7(6) . . . no C35 C36 B 114.0(6) . . . yes C38 C37 C42 110.7(7) . . . no C38 C37 B 125.4(6) . . . yes C42 C37 B 123.2(6) . . . yes F1 C38 C37 118.9(7) . . . yes F1 C38 C39 115.9(6) . . . yes C37 C38 C39 125.2(7) . . . no F2 C39 C38 119.7(7) . . . yes F2 C39 C40 119.3(8) . . . yes C38 C39 C40 121.0(8) . . . no F3 C40 C39 121.7(7) . . . yes F3 C40 C41 120.7(7) . . . yes C39 C40 C41 117.5(8) . . . no F4 C41 C40 120.0(7) . . . yes F4 C41 C42 120.1(7) . . . yes C40 C41 C42 119.8(7) . . . no F5 C42 C37 119.7(7) . . . yes F5 C42 C41 114.6(6) . . . yes C37 C42 C41 125.7(7) . . . no C44 C43 C48 111.3(6) . . . no C44 C43 B 123.8(7) . . . yes C48 C43 B 124.6(6) . . . yes F6 C44 C43 119.2(6) . . . yes F6 C44 C45 115.8(6) . . . yes C43 C44 C45 125.0(7) . . . no F7 C45 C44 120.1(7) . . . yes F7 C45 C46 120.2(7) . . . yes C44 C45 C46 119.7(7) . . . no F8 C46 C45 119.7(7) . . . yes F8 C46 C47 120.9(8) . . . yes C45 C46 C47 119.4(8) . . . no F9 C47 C46 120.2(7) . . . yes F9 C47 C48 120.5(7) . . . yes C46 C47 C48 119.3(8) . . . no F10 C48 C43 120.3(6) . . . yes F10 C48 C47 114.5(7) . . . yes C43 C48 C47 125.2(7) . . . no C50 C49 C54 111.2(7) . . . no C50 C49 B 123.8(6) . . . yes C54 C49 B 124.8(7) . . . yes F11 C50 C49 119.1(7) . . . yes F11 C50 C51 115.8(7) . . . yes C49 C50 C51 125.1(7) . . . no F12 C51 C50 120.2(7) . . . yes F12 C51 C52 119.9(7) . . . yes C50 C51 C52 119.9(8) . . . no F13 C52 C51 120.5(8) . . . yes F13 C52 C53 120.0(8) . . . yes C51 C52 C53 119.5(8) . . . no F14 C53 C52 121.7(8) . . . yes F14 C53 C54 119.2(8) . . . yes C52 C53 C54 119.1(8) . . . no F15 C54 C49 120.2(7) . . . yes F15 C54 C53 114.8(7) . . . yes C49 C54 C53 125.0(7) . . . no C4 C3 H3 124(4) . . . no C2 C3 H3 113(4) . . . no C3 C4 H4 123(4) . . . no C5 C4 H4 119(4) . . . no C6 C5 H5 120(5) . . . no C4 C5 H5 117(5) . . . no C2 C7 H7 115(4) . . . no C9 C7 H7 81(4) . . . no C8 C7 H7 124(4) . . . no C7 C8 H8' 103(5) . . . no C7 C8 H8" 96(4) . . . no H8 C8 H8" 119(6) . . . no H8' C8 H8" 98(7) . . . no H8 C8 H8' 131(6) . . . no C7 C8 H8 105(4) . . . no C7 C9 H9' 109(4) . . . no C7 C9 H9" 102(7) . . . no H9 C9 H9' 100(5) . . . no H9 C9 H9" 130(8) . . . no H9' C9 H9" 109(8) . . . no C7 C9 H9 105(4) . . . no C6 C10 H10 100(3) . . . no C12 C10 H10 115(3) . . . no C11 C10 H10 110(3) . . . no C10 C11 H11" 107(3) . . . no H11 C11 H11' 113(11) . . . no H11' C11 H11" 107(5) . . . no C10 C11 H11 103(11) . . . no H11 C11 H11" 109(11) . . . no C10 C11 H11' 118(4) . . . no C10 C12 H12 123(4) . . . no C10 C12 H12" 111(5) . . . no H12 C12 H12' 108(6) . . . no H12 C12 H12" 106(7) . . . no H12' C12 H12" 106(6) . . . no C10 C12 H12' 102(3) . . . no C13 C14 H14 108(3) . . . no C13 C14 H14' 112(5) . . . no H14 C14 H14" 117(5) . . . no H14' C14 H14" 106(6) . . . no C13 C14 H14" 104(3) . . . no H14 C14 H14' 110(6) . . . no C13 C15 H15 122(3) . . . no C16 C15 H15 108(3) . . . no C16 C17 H17' 107(5) . . . no C16 C17 H17 112(4) . . . no H17 C17 H17' 109(6) . . . no H17 C17 H17" 104(6) . . . no H17' C17 H17" 104(7) . . . no C16 C17 H17" 120(4) . . . no C21 C20 H20 122(3) . . . no C19 C20 H20 115(3) . . . no C20 C21 H21 124(4) . . . no C22 C21 H21 118(4) . . . no C21 C22 H22 117(5) . . . no C23 C22 H22 118(5) . . . no C19 C24 H24 105(3) . . . no C26 C24 H24 107(3) . . . no C25 C24 H24 109(3) . . . no C24 C25 H25' 98(5) . . . no C24 C25 H25" 115(3) . . . no H25 C25 H25' 101(6) . . . no C24 C25 H25 113(3) . . . no H25' C25 H25" 119(5) . . . no H25 C25 H25" 111(4) . . . no C24 C26 H26 94(7) . . . no C24 C26 H26' 108(3) . . . no H26 C26 H26' 98(7) . . . no H26 C26 H26" 130(8) . . . no C24 C26 H26" 112(3) . . . no H26' C26 H26" 112(4) . . . no C29 C27 H27 113(4) . . . no C28 C27 H27 105(4) . . . no C23 C27 H27 102(4) . . . no C27 C28 H28 118(3) . . . no H28 C28 H28' 110(6) . . . no C27 C28 H28' 107(5) . . . no C27 C28 H28" 120(3) . . . no H28' C28 H28" 109(6) . . . no H28 C28 H28" 93(4) . . . no C27 C29 H29 110(5) . . . no C27 C29 H29' 121(4) . . . no H29 C29 H29' 108(7) . . . no H29 C29 H29" 110(6) . . . no C27 C29 H29" 104(4) . . . no H29' C29 H29" 103(5) . . . no C31 C30 H30 121(5) . . . no C35 C30 H30 118(5) . . . no Fe C30 H30 119(5) . . . no C30 C31 H31 127(5) . . . no Fe C31 H31 122(5) . . . no C32 C31 H31 110(5) . . . no C31 C32 H32 121(3) . . . no C33 C32 H32 120(3) . . . no C34 C33 H33 126(3) . . . no C32 C33 H33 114(3) . . . no C33 C34 H34 130(5) . . . no C35 C34 H34 108(5) . . . no C35 C36 H36' 114(4) . . . no B C36 H36 111(3) . . . no C35 C36 H36 111(3) . . . no H36 C36 H36' 103(5) . . . no B C36 H36' 103(3) . . . no C36 B C43 111.8(6) . . . yes C36 B C49 113.8(6) . . . yes C37 B C49 112.1(6) . . . yes C43 B C49 103.3(6) . . . yes C37 B C43 113.0(6) . . . yes C36 B C37 103.2(6) . . . yes 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 N2 Fe N1 C1 -162.6(5) . . . . no N2 Fe N1 C13 14.5(5) . . . . no C30 Fe N1 C1 17.3(5) . . . . no C30 Fe N1 C13 -165.6(5) . . . . no C31 Fe N1 C1 51.8(5) . . . . no C31 Fe N1 C13 -131.1(5) . . . . no N1 Fe N2 C16 -9.5(5) . . . . no N1 Fe N2 C18 162.3(5) . . . . no C31 Fe N2 C16 125.3(6) . . . . no C31 Fe N2 C18 -62.9(6) . . . . no N1 Fe C30 C31 115.3(5) . . . . no N1 Fe C30 C35 -119.2(5) . . . . no C31 Fe C30 C35 125.5(8) . . . . no N1 Fe C31 C30 -76.7(5) . . . . no N1 Fe C31 C32 157.7(4) . . . . no N2 Fe C31 C30 154.8(4) . . . . no N2 Fe C31 C32 29.2(6) . . . . no C30 Fe C31 C32 -125.6(7) . . . . no C31 Fe C30 H30 -117(5) . . . . no N1 Fe C31 H31 47(6) . . . . no N2 Fe C31 H31 -81(6) . . . . no C30 Fe C31 H31 124(6) . . . . no N1 Fe C30 H30 -1(5) . . . . no Fe N1 C13 C15 -10.5(9) . . . . no C1 N1 C13 C14 -11.6(9) . . . . no Fe N1 C13 C14 171.3(5) . . . . no Fe N1 C1 C2 89.9(7) . . . . no Fe N1 C1 C6 -87.0(7) . . . . no C13 N1 C1 C2 -87.3(8) . . . . no C13 N1 C1 C6 95.8(8) . . . . no C1 N1 C13 C15 166.6(7) . . . . no Fe N2 C18 C19 85.8(7) . . . . no Fe N2 C18 C23 -88.8(7) . . . . no Fe N2 C16 C15 0.0(9) . . . . no Fe N2 C16 C17 175.3(6) . . . . no C18 N2 C16 C15 -171.9(7) . . . . no C18 N2 C16 C17 3.4(10) . . . . no C16 N2 C18 C19 -101.9(7) . . . . no C16 N2 C18 C23 83.5(8) . . . . no C6 C1 C2 C7 -176.9(7) . . . . no C2 C1 C6 C5 1.7(11) . . . . no N1 C1 C6 C5 178.5(6) . . . . no N1 C1 C6 C10 -5.1(11) . . . . no N1 C1 C2 C3 -177.9(6) . . . . no N1 C1 C2 C7 6.2(10) . . . . no C6 C1 C2 C3 -1.0(11) . . . . no C2 C1 C6 C10 178.1(7) . . . . no C3 C2 C7 C8 46.1(11) . . . . no C3 C2 C7 C9 -71.7(10) . . . . no C1 C2 C3 C4 0.5(12) . . . . no C7 C2 C3 C4 176.6(8) . . . . no C1 C2 C7 C8 -138.1(9) . . . . no C1 C2 C7 C9 104.1(9) . . . . no C2 C3 C4 C5 -0.9(13) . . . . no C3 C4 C5 C6 1.6(13) . . . . no C4 C5 C6 C1 -2.1(12) . . . . no C4 C5 C6 C10 -178.6(8) . . . . no C5 C6 C10 C11 -53.0(11) . . . . no C5 C6 C10 C12 68.4(11) . . . . no C1 C6 C10 C12 -107.9(10) . . . . no C1 C6 C10 C11 130.6(9) . . . . no C14 C13 C15 C16 174.5(8) . . . . no N1 C13 C15 C16 -3.8(13) . . . . no C13 C15 C16 N2 9.7(13) . . . . no C13 C15 C16 C17 -165.8(8) . . . . no N2 C18 C19 C24 7.1(10) . . . . no C23 C18 C19 C20 -1.4(10) . . . . no N2 C18 C19 C20 -175.9(6) . . . . no C19 C18 C23 C27 179.3(7) . . . . no C19 C18 C23 C22 -1.4(10) . . . . no N2 C18 C23 C27 -6.3(10) . . . . no C23 C18 C19 C24 -178.5(6) . . . . no N2 C18 C23 C22 173.1(6) . . . . no C18 C19 C24 C25 -152.1(7) . . . . no C18 C19 C24 C26 82.4(9) . . . . no C20 C19 C24 C25 31.0(10) . . . . no C20 C19 C24 C26 -94.5(9) . . . . no C24 C19 C20 C21 -179.2(7) . . . . no C18 C19 C20 C21 3.8(11) . . . . no C19 C20 C21 C22 -3.2(13) . . . . no C20 C21 C22 C23 0.0(13) . . . . no C21 C22 C23 C18 2.1(12) . . . . no C21 C22 C23 C27 -178.5(8) . . . . no C18 C23 C27 C29 100.8(9) . . . . no C22 C23 C27 C28 48.3(10) . . . . no C18 C23 C27 C28 -132.3(8) . . . . no C22 C23 C27 C29 -78.5(10) . . . . no C31 C30 C35 C34 3.8(11) . . . . no C31 C30 C35 C36 -172.8(7) . . . . no Fe C30 C35 C36 121.9(6) . . . . no Fe C30 C31 C32 71.6(7) . . . . no C35 C30 C31 Fe -71.1(7) . . . . no C35 C30 C31 C32 0.4(12) . . . . no Fe C30 C35 C34 -61.5(6) . . . . no C30 C31 C32 C33 -3.7(11) . . . . no Fe C31 C32 C33 62.1(6) . . . . no C31 C32 C33 C34 2.6(10) . . . . no C32 C33 C34 C35 1.9(11) . . . . no C33 C34 C35 C36 171.5(7) . . . . no C33 C34 C35 C30 -5.0(11) . . . . no C30 C35 C36 B 88.2(8) . . . . no C34 C35 C36 B -88.2(9) . . . . no C35 C36 B C49 -70.7(8) . . . . no C35 C36 B C37 51.1(8) . . . . no C35 C36 B C43 172.8(6) . . . . no B C37 C38 F1 -5.9(10) . . . . no B C37 C38 C39 172.5(7) . . . . no C38 C37 C42 F5 176.5(6) . . . . no C42 C37 C38 C39 2.4(10) . . . . no C38 C37 B C43 151.4(7) . . . . no C38 C37 B C49 35.2(9) . . . . no C42 C37 B C36 81.3(8) . . . . no C38 C37 C42 C41 -3.9(10) . . . . no B C37 C42 F5 6.1(10) . . . . no B C37 C42 C41 -174.3(7) . . . . no C38 C37 B C36 -87.7(8) . . . . no C42 C37 C38 F1 -176.0(6) . . . . no C42 C37 B C43 -39.6(9) . . . . no C42 C37 B C49 -155.8(6) . . . . no F1 C38 C39 F2 -3.1(10) . . . . no C37 C38 C39 C40 0.2(12) . . . . no C37 C38 C39 F2 178.5(7) . . . . no F1 C38 C39 C40 178.6(7) . . . . no F2 C39 C40 C41 -179.8(7) . . . . no F2 C39 C40 F3 2.4(12) . . . . no C38 C39 C40 C41 -1.6(12) . . . . no C38 C39 C40 F3 -179.3(7) . . . . no F3 C40 C41 F4 1.3(11) . . . . no C39 C40 C41 C42 0.1(11) . . . . no F3 C40 C41 C42 177.9(7) . . . . no C39 C40 C41 F4 -176.5(7) . . . . no F4 C41 C42 F5 -0.9(9) . . . . no C40 C41 C42 C37 2.9(11) . . . . no F4 C41 C42 C37 179.5(6) . . . . no C40 C41 C42 F5 -177.5(6) . . . . no B C43 C44 C45 -174.4(7) . . . . no B C43 C48 F10 -5.8(11) . . . . no C44 C43 C48 F10 -179.6(6) . . . . no C44 C43 C48 C47 1.3(11) . . . . no B C43 C44 F6 5.4(10) . . . . no C44 C43 B C49 86.4(8) . . . . no C48 C43 B C36 36.0(10) . . . . no C48 C43 B C37 151.9(7) . . . . no C48 C43 B C49 -86.7(8) . . . . no B C43 C48 C47 175.2(7) . . . . no C44 C43 B C36 -150.9(7) . . . . no C44 C43 B C37 -34.9(10) . . . . no C48 C43 C44 F6 179.4(6) . . . . no C48 C43 C44 C45 -0.4(11) . . . . no F6 C44 C45 F7 -0.9(10) . . . . no F6 C44 C45 C46 -179.2(7) . . . . no C43 C44 C45 F7 178.9(7) . . . . no C43 C44 C45 C46 0.6(12) . . . . no C44 C45 C46 F8 179.8(7) . . . . no C44 C45 C46 C47 -1.5(12) . . . . no F7 C45 C46 C47 -179.8(7) . . . . no F7 C45 C46 F8 1.5(12) . . . . no F8 C46 C47 C48 -179.0(7) . . . . no C45 C46 C47 F9 -179.3(7) . . . . no F8 C46 C47 F9 -0.7(11) . . . . no C45 C46 C47 C48 2.3(12) . . . . no F9 C47 C48 C43 179.3(7) . . . . no C46 C47 C48 F10 178.6(7) . . . . no F9 C47 C48 F10 0.3(10) . . . . no C46 C47 C48 C43 -2.3(12) . . . . no C50 C49 C54 F15 176.1(6) . . . . no B C49 C54 F15 1.8(11) . . . . no B C49 C54 C53 -179.0(7) . . . . no C50 C49 C54 C53 -4.6(11) . . . . no C50 C49 B C37 37.3(10) . . . . no C50 C49 B C43 -84.6(8) . . . . no C54 C49 B C36 -32.3(10) . . . . no C54 C49 B C37 -149.0(7) . . . . no C54 C49 B C43 89.0(8) . . . . no C54 C49 C50 C51 3.9(11) . . . . no C50 C49 B C36 154.0(7) . . . . no C54 C49 C50 F11 -177.5(6) . . . . no B C49 C50 F11 -3.1(11) . . . . no B C49 C50 C51 178.4(8) . . . . no F11 C50 C51 F12 0.9(11) . . . . no F11 C50 C51 C52 -179.8(7) . . . . no C49 C50 C51 F12 179.5(7) . . . . no C49 C50 C51 C52 -1.1(13) . . . . no C50 C51 C52 F13 -179.3(7) . . . . no C50 C51 C52 C53 -1.5(13) . . . . no F12 C51 C52 F13 0.0(13) . . . . no F12 C51 C52 C53 177.8(8) . . . . no F13 C52 C53 F14 -0.4(13) . . . . no C51 C52 C53 F14 -178.1(8) . . . . no C51 C52 C53 C54 0.9(13) . . . . no F13 C52 C53 C54 178.7(7) . . . . no C52 C53 C54 F15 -178.2(7) . . . . no C52 C53 C54 C49 2.5(13) . . . . no F14 C53 C54 F15 0.8(11) . . . . no F14 C53 C54 C49 -178.5(7) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Fe C7 3.952(9) . . no Fe C10 3.953(9) . . no Fe C24 3.871(8) . . no Fe C27 3.936(9) . . no Fe C29 3.950(10) . . no Fe F12 3.657(5) . 4_554 no Fe H10 3.23(5) . . no Fe H29 3.19(8) . . no Fe H34 3.23(5) . . no Fe H24 3.10(6) . . no F1 F2 2.644(6) . . no F1 F11 2.785(5) . . no F1 C30 3.345(8) . . no F1 C35 3.187(8) . . no F1 C49 2.822(9) . . no F1 C50 2.814(9) . . no F1 F7 2.892(5) . 4_554 no F2 F1 2.644(6) . . no F2 F3 2.722(6) . . no F2 C20 3.102(10) . 6_545 no F3 F4 2.730(6) . . no F3 F4 3.037(6) . 7_556 no F3 F2 2.722(6) . . no F3 C41 3.278(9) . 7_556 no F4 F3 2.730(6) . . no F4 F5 2.637(6) . . no F4 F3 3.037(6) . 7_556 no F4 C21 3.315(9) . 7_556 no F4 C33 3.248(8) . 7_556 no F4 C40 3.056(9) . 7_556 no F5 F6 2.811(6) . . no F5 C43 2.836(9) . . no F5 C17 3.045(10) . 4_565 no F5 F4 2.637(6) . . no F5 C44 2.875(9) . . no F6 C32 3.132(8) . 4_555 no F6 F5 2.811(6) . . no F6 F11 2.743(5) . . no F6 F7 2.642(6) . . no F6 C31 3.182(9) . 4_555 no F6 C37 2.813(8) . . no F6 C42 2.840(9) . . no F7 F8 2.726(7) . . no F7 C31 3.205(9) . 4_555 no F7 F1 2.892(5) . 4_555 no F7 F6 2.642(6) . . no F8 F7 2.726(7) . . no F8 F9 2.741(7) . . no F8 F13 2.943(6) . 4_555 no F8 C52 3.149(10) . 4_555 no F9 F10 2.619(6) . . no F9 F8 2.741(7) . . no F10 F9 2.619(6) . . no F10 C36 2.858(9) . . no F10 F15 2.944(5) . . no F11 F1 2.785(5) . . no F11 F6 2.743(5) . . no F11 F12 2.640(6) . . no F11 C38 2.863(8) . . no F11 C32 3.288(7) . 4_555 no F11 C37 2.838(8) . . no F12 F13 2.730(6) . . no F12 F11 2.640(6) . . no F12 Fe 3.657(5) . 4_555 no F12 C26 3.362(11) . 4_555 no F12 C15 3.301(9) . 4_555 no F13 F8 2.943(6) . 4_554 no F13 F12 2.730(6) . . no F13 F14 2.742(6) . . no F14 F13 2.742(6) . . no F14 F15 2.611(6) . . no F14 C12 3.245(12) . 3_555 no F15 C4 3.136(10) . . no F15 F14 2.611(6) . . no F15 C30 3.185(10) . . no F15 C5 3.287(9) . . no F15 F10 2.944(5) . . no F15 C36 2.902(9) . . no F2 H20 2.76(5) . 6_545 no F2 H26" 2.69(6) . 6_545 no F3 H29" 2.52(6) . 7_556 no F4 H33 2.53(5) . 7_556 no F5 H17" 2.85(7) . 4_565 no F5 H17 2.47(7) . 4_565 no F6 H32 2.59(5) . 4_555 no F6 H31 2.69(6) . 4_555 no F6 H21 2.79(7) . 7_556 no F7 H28' 2.73(8) . 4_565 no F8 H9' 2.26(9) . 4_565 no F9 H9 2.73(7) . 4_565 no F9 H14" 2.82(5) . 4_565 no F10 H36' 2.83(6) . . no F10 H36 2.25(6) . . no F11 H25' 2.74(7) . 4_555 no F11 H24 2.86(5) . 4_555 no F11 H32 2.56(5) . 4_555 no F12 H24 2.79(5) . 4_555 no F12 H26 2.66(14) . 4_555 no F14 H12 2.82(7) . 3_555 no F15 H30 2.48(7) . . no F15 H36 2.26(6) . . no N1 H7 2.59(7) . . no N1 H10 2.42(5) . . no N2 H24 2.49(6) . . no N2 H26 2.75(14) . . no N2 H27 2.49(5) . . no C2 C14 3.471(11) . . no C4 F15 3.136(10) . . no C5 F15 3.287(9) . . no C6 C30 3.582(11) . . no C6 C14 3.421(12) . . no C7 C13 3.406(11) . . no C7 Fe 3.952(9) . . no C9 C14 3.548(16) . 3_565 no C10 Fe 3.953(9) . . no C12 C52 3.546(16) . 4_554 no C12 F14 3.245(12) . 3_555 no C13 C7 3.406(11) . . no C14 C6 3.421(12) . . no C14 C2 3.471(11) . . no C14 C9 3.548(16) . 3_565 no C15 F12 3.301(9) . 4_554 no C16 C27 3.341(11) . . no C16 C24 3.598(11) . . no C17 C19 3.560(12) . . no C17 C27 3.546(13) . . no C17 F5 3.045(10) . 4_564 no C17 C26 3.549(13) . . no C17 C23 3.320(12) . . no C18 C33 3.299(9) . . no C19 C33 3.245(10) . . no C19 C17 3.560(12) . . no C20 F2 3.102(10) . 6_555 no C21 C41 3.444(11) . 7_556 no C21 F4 3.315(9) . 7_556 no C23 C17 3.320(12) . . no C24 C33 3.577(10) . . no C24 Fe 3.871(8) . . no C24 C16 3.598(11) . . no C24 C32 3.403(11) . . no C25 C32 3.547(13) . . no C26 C17 3.549(13) . . no C26 F12 3.362(11) . 4_554 no C27 Fe 3.936(9) . . no C27 C17 3.546(13) . . no C27 C16 3.341(11) . . no C28 C45 3.582(13) . 4_564 no C29 Fe 3.950(10) . . no C30 C6 3.582(11) . . no C30 C54 3.491(12) . . no C30 F15 3.185(10) . . no C30 C49 3.565(10) . . no C30 F1 3.345(8) . . no C31 F6 3.182(9) . 4_554 no C31 F7 3.205(9) . 4_554 no C32 F11 3.288(7) . 4_554 no C32 F6 3.132(8) . 4_554 no C32 C24 3.403(11) . . no C32 C25 3.547(13) . . no C33 C24 3.577(10) . . no C33 F4 3.248(8) . 7_556 no C33 C19 3.245(10) . . no C33 C18 3.299(9) . . no C34 C38 3.103(10) . . no C34 C37 3.138(11) . . no C34 C42 3.588(11) . . no C35 C38 3.203(10) . . no C35 F1 3.187(8) . . no C36 F15 2.902(9) . . no C36 F10 2.858(9) . . no C37 C34 3.138(11) . . no C37 F6 2.813(8) . . no C37 F11 2.838(8) . . no C38 C35 3.203(10) . . no C38 F11 2.863(8) . . no C38 C34 3.103(10) . . no C38 C50 3.315(11) . . no C40 F4 3.056(9) . 7_556 no C40 C41 3.557(12) . 7_556 no C41 C40 3.557(12) . 7_556 no C41 F3 3.278(9) . 7_556 no C41 C21 3.444(11) . 7_556 no C42 C34 3.588(11) . . no C42 F6 2.840(9) . . no C42 C44 3.321(12) . . no C43 F5 2.836(9) . . no C44 C42 3.321(12) . . no C44 F5 2.875(9) . . no C45 C28 3.582(13) . 4_565 no C49 C30 3.565(10) . . no C49 F1 2.822(9) . . no C50 F1 2.814(9) . . no C50 C38 3.315(11) . . no C52 F8 3.149(10) . 4_554 no C52 C12 3.546(16) . 4_555 no C54 C30 3.491(12) . . no C1 H14 2.24(7) . . no C2 H14 2.84(7) . . no C3 H9" 2.89(11) . . no C3 H8 2.65(7) . . no C4 H4 3.07(7) . 2_555 no C5 H11 3.08(15) . . no C5 H12 3.00(7) . . no C5 H11" 2.79(6) . . no C6 H30 3.05(7) . . no C6 H14 2.58(7) . . no C8 H3 2.67(6) . . no C8 H15 2.77(5) . 4_565 no C8 H29' 3.06(10) . . no C9 H3 2.97(5) . . no C11 H5 2.86(7) . . no C12 H5 3.02(7) . . no C12 H14 3.07(7) . . no C13 H10 3.02(5) . . no C13 H7 2.77(7) . . no C14 H12" 2.90(8) . . no C14 H9 2.78(8) . . no C16 H26 2.61(14) . . no C16 H27 2.66(5) . . no C17 H27 2.96(5) . . no C17 H26 2.70(14) . . no C18 H26 3.00(13) . . no C18 H17" 2.57(7) . . no C19 H17" 3.04(7) . . no C19 H33 2.86(5) . . no C20 H25 3.02(5) . . no C20 H25" 2.93(5) . . no C20 H33 3.08(5) . . no C22 H29" 2.94(7) . . no C22 H28 2.85(6) . . no C22 H25" 2.90(6) . 6_555 no C24 H32 2.98(5) . . no C25 H32 2.78(6) . . no C25 H22 2.71(10) . 6_545 no C25 H20 2.56(5) . . no C26 H17" 3.03(7) . . no C28 H22 2.70(10) . . no C31 H11 3.05(14) . . no C32 H25" 3.08(6) . . no C32 H24 2.76(5) . . no C34 H29 2.94(8) . . no C36 H8" 3.04(7) . . no C37 H34 2.94(5) . . no C44 H31 3.03(6) . 4_555 no C45 H28' 3.01(8) . 4_565 no C48 H36 3.01(5) . . no C52 H12' 2.91(6) . 4_555 no C53 H12' 2.90(6) . 4_555 no C54 H30 2.91(7) . . no C54 H36 3.02(6) . . no H3 C8 2.67(6) . . no H3 C9 2.97(5) . . no H3 H8 2.07(9) . . no H3 H9" 2.50(12) . . no H3 H3 2.48(8) . 2_555 no H4 C4 3.07(7) . 2_555 no H4 H4 2.53(9) . 2_555 no H5 C11 2.86(7) . . no H5 C12 3.02(7) . . no H5 H11" 2.33(9) . . no H7 N1 2.59(7) . . no H7 C13 2.77(7) . . no H8 C3 2.65(7) . . no H8 H3 2.07(9) . . no H8 H9" 2.23(12) . . no H8' H9' 2.53(12) . . no H8' H29' 2.26(13) . . no H8" C36 3.04(7) . . no H8" H36 2.50(9) . . no H9 C14 2.78(8) . . no H9 H14" 2.30(10) . . no H9 F9 2.73(7) . 4_564 no H9' H8' 2.53(12) . . no H9' F8 2.26(9) . 4_564 no H9" C3 2.89(11) . . no H9" H3 2.50(12) . . no H9" H8 2.23(12) . . no H10 Fe 3.23(5) . . no H10 N1 2.42(5) . . no H10 C13 3.02(5) . . no H11 C5 3.08(15) . . no H11 C31 3.05(14) . . no H11' H12' 2.48(10) . . no H11" C5 2.79(6) . . no H11" H5 2.33(9) . . no H11" H12 2.59(9) . 3_555 no H12 C5 3.00(7) . . no H12 F14 2.82(7) . 3_555 no H12 H11" 2.59(9) . 3_555 no H12' H11' 2.48(10) . . no H12' C52 2.91(6) . 4_554 no H12' C53 2.90(6) . 4_554 no H12" C14 2.90(8) . . no H12" H14 2.45(10) . . no H12" H14' 2.59(11) . . no H14 C1 2.24(7) . . no H14 C2 2.84(7) . . no H14 C6 2.58(7) . . no H14 C12 3.07(7) . . no H14 H12" 2.45(10) . . no H14' H12" 2.59(11) . . no H14" H9 2.30(10) . . no H14" H15 2.56(8) . . no H14" F9 2.82(5) . 4_564 no H15 H14" 2.56(8) . . no H15 H17' 2.09(10) . . no H15 C8 2.77(5) . 4_564 no H17 F5 2.47(7) . 4_564 no H17' H15 2.09(10) . . no H17" C18 2.57(7) . . no H17" C19 3.04(7) . . no H17" C26 3.03(7) . . no H17" H26 2.45(15) . . no H17" F5 2.85(7) . 4_564 no H20 C25 2.56(5) . . no H20 H25 2.36(7) . . no H20 H25" 2.59(7) . . no H20 F2 2.76(5) . 6_555 no H21 F6 2.79(7) . 7_556 no H22 C28 2.70(10) . . no H22 H28 2.18(11) . . no H22 C25 2.71(9) . 6_555 no H22 H25" 2.07(11) . 6_555 no H24 Fe 3.10(6) . . no H24 N2 2.49(6) . . no H24 C32 2.76(5) . . no H24 H32 2.42(7) . . no H24 F11 2.86(5) . 4_554 no H24 F12 2.79(5) . 4_554 no H25 C20 3.02(5) . . no H25 H20 2.36(7) . . no H25 H26" 2.59(7) . . no H25 H28 2.56(8) . 6_545 no H25' H26' 2.34(8) . . no H25' F11 2.74(7) . 4_554 no H25" C20 2.93(5) . . no H25" C32 3.08(6) . . no H25" H20 2.59(7) . . no H25" H32 2.39(8) . . no H25" H33 2.45(8) . . no H25" C22 2.90(5) . 6_545 no H25" H22 2.07(11) . 6_545 no H26 N2 2.75(14) . . no H26 C16 2.61(14) . . no H26 C17 2.70(14) . . no H26 C18 3.00(13) . . no H26 H17" 2.45(15) . . no H26 F12 2.66(14) . 4_554 no H26' H25' 2.34(8) . . no H26" H25 2.59(7) . . no H26" F2 2.69(6) . 6_555 no H27 N2 2.49(5) . . no H27 C16 2.66(5) . . no H27 C17 2.96(5) . . no H28 C22 2.85(6) . . no H28 H22 2.18(11) . . no H28 H25 2.56(8) . 6_555 no H28' H29' 2.59(12) . . no H28' F7 2.73(8) . 4_564 no H28' C45 3.01(8) . 4_564 no H29 Fe 3.19(8) . . no H29 C34 2.94(8) . . no H29 H34 2.60(10) . . no H29' C8 3.06(10) . . no H29' H8' 2.26(13) . . no H29' H28' 2.59(12) . . no H29" C22 2.94(7) . . no H29" F3 2.52(6) . 7_556 no H30 F15 2.48(7) . . no H30 C6 3.05(7) . . no H30 C54 2.91(7) . . no H30 H36 2.48(8) . . no H31 F6 2.69(6) . 4_554 no H31 C44 3.03(6) . 4_554 no H32 C24 2.98(5) . . no H32 C25 2.78(6) . . no H32 H24 2.42(7) . . no H32 H25" 2.39(8) . . no H32 F6 2.59(5) . 4_554 no H32 F11 2.56(5) . 4_554 no H33 C19 2.86(5) . . no H33 C20 3.08(5) . . no H33 H25" 2.45(8) . . no H33 F4 2.53(5) . 7_556 no H34 Fe 3.23(5) . . no H34 C37 2.94(5) . . no H34 H29 2.60(10) . . no H34 H36' 2.40(9) . . no H36 F10 2.25(6) . . no H36 F15 2.26(6) . . no H36 C48 3.01(5) . . no H36 C54 3.02(6) . . no H36 H8" 2.50(9) . . no H36 H30 2.48(8) . . no H36' F10 2.83(6) . . no H36' H34 2.40(9) . . no loop_ _geom_hbond_atom_site_label_D:wq _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 _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C9 H9' F8 1.31(10) 2.26(9) 3.535(13) 162(6) 4_564 yes C10 H10 N1 0.93(6) 2.42(5) 2.984(11) 119(4) . yes C17 H17 F5 0.93(7) 2.47(7) 3.045(10) 120(5) 4_564 yes C24 H24 N2 0.96(6) 2.49(6) 2.913(10) 107(4) . yes C27 H27 N2 0.82(5) 2.49(5) 2.938(10) 115(5) . yes C29 H29" F3 1.02(7) 2.52(6) 3.419(11) 147(4) 7_556 yes C30 H30 F15 0.83(7) 2.48(7) 3.185(10) 143(6) . yes C33 H33 F4 1.09(6) 2.53(5) 3.248(8) 123(3) 7_556 yes C36 H36 F10 1.05(6) 2.25(6) 2.858(9) 115(4) . yes C36 H36 F15 1.05(6) 2.26(6) 2.902(9) 118(4) . yes #===END of Crystallographic Information File