Electronic Supplementary Material for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 #============================================================================== # 0. AUDIT DETAILS _audit_creation_date '2001-11-22 16:15:08' _audit_creation_method 'PLATON option' _audit_update_record ; 07-08-2006: Reconsidering the sites of O81 and C81 (the positions were interchanged) ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence 'Bart Hessen' _publ_contact_author_address # Address of author for correspondence ; Stratingh Institute University of Groningen Nijenborgh 4 Groningen 9747 AG NETHERLANDS ; _publ_contact_author_email B.HESSEN@RUG.NL # 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 : 2006-05-15 08:42:44 Consider this CIF submission for deposition of the second X-ray structure of a manuscript to be submitted to : Dalton Transactions (Our Compound_Identification_Code : CP662) ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_coden_ASTM ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and reactivity of Mono(amidinate) Organoiron(II) complexes ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address T.J.J.Sciarone ; ? # author related footnote ; ; Groningen Center for Catalysis and Synthesis, Department of Organic and Molecular Inorganic Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; C.A.Nijhuis ; ? # author related footnote ; ; Groningen Center for Catalysis and Synthesis, Department of Organic and Molecular Inorganic Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; A.Meetsma ; ? # author related footnote ; ; Groningen Center for Catalysis and Synthesis, Department of Organic and Molecular Inorganic Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; B.Hessen ; ? # author related footnote ; ; Groningen Center for Catalysis and Synthesis, Department of Organic and Molecular Inorganic Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; The electron density of C33 was disordered over two positions, indicating conformational disorder. The s.o.f. of the major fraction of the component of the twin model refined to a value of 0.696(11). The hydrogen atoms were included in the final refinement riding on their carrier atoms with their positions calculated by using sp^2^ or sp^3^ hybridization at the C-atom as appropriate with Uiso = c x Uequiv of their parent atom, where c = 1.2 for the non-methyl hydrogen atoms and c = 1.5 for the methyl hydrogen atoms and where values Uequiv are related to the atoms to which the H atoms are bonded. The methyl-groups were refined as rigid groups, which were allowed to rotate free. Some atoms showed unrealistic displacement parameters suggesting some degree of disorder, which is in line with the weak scattering power of the crystals investigated. ; # Insert blank lines between references _publ_section_references ; Beurskens, P.T., Beurskens, G., Gelder, R. de Garc\'ia-Granda, S. Gould, R.O. Isra\"el, & 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 G\"ottingen, Germany, 1997. Sheldrick, G.M. SADABS. Version 2.03 Multi-Scan Absorption Correction Program. University of G\"ottingen, Germany, 2001 Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. ; _publ_section_figure_captions ; Fig. 1. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 2. Molecular packing viewed down unit cell axes. Fig. 3. 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_c47h71cl _database_code_depnum_ccdc_archive 'CCDC 610249' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H63 Cl2 Fe Li N2 O3, C4 H8 O' _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 'C47 H71 Cl2 Fe Li N2 O4' _chemical_formula_weight 861.78 _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 O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' Cl Cl 0.1484 0.1585 '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 Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.1932(7) _cell_length_b 13.4944(7) _cell_length_c 14.321(1) _cell_angle_alpha 79.239(1) _cell_angle_beta 84.262(1) _cell_angle_gamma 72.039(1) _cell_volume 2380.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 20.34 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 1108 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.202 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 0.471 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.9035 _exptl_absorpt_correction_T_max 0.9117 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 22682 _diffrn_reflns_av_R_equivalents 0.0841 _diffrn_reflns_av_sigmaI/netI 0.1710 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 28.28 _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.974 _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 11506 _reflns_number_gt 5566 _reflns_threshold_expression I>2\s(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 ; 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^)+(0.0520P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11506 _refine_ls_number_parameters 634 _refine_ls_number_restraints 672 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1718 _refine_ls_R_factor_gt 0.0728 _refine_ls_wR_factor_ref 0.1635 _refine_ls_wR_factor_gt 0.1305 _refine_ls_goodness_of_fit_ref 0.984 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.575 _refine_diff_density_min -0.439 _refine_diff_density_rms 0.077 _vrn_publ_code_void_volume 0.0 _vrn_publ_code_meas_time 7.9 #=============================================================================== # 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 0.22525(5) 0.37780(4) 0.30719(4) 1.000 0.0229(2) . . Cl1 Cl Uani 0.16065(8) 0.54484(8) 0.22620(7) 1.000 0.0316(3) . . Cl2 Cl Uani 0.25120(10) 0.35690(9) 0.46302(7) 1.000 0.0438(4) . . O1 O Uani 0.3775(3) 0.6207(3) 0.2910(3) 1.000 0.0788(16) . . O22 O Uani 0.1719(5) 0.7898(4) 0.2393(5) 0.531(6) 0.0340(19) . . O33 O Uani 0.1399(5) 0.6609(5) 0.4300(5) 0.518(6) 0.040(2) . . N1 N Uani 0.3427(2) 0.2761(2) 0.2319(2) 1.000 0.0228(11) . . N2 N Uani 0.1768(2) 0.2690(2) 0.2498(2) 1.000 0.0177(10) . . C1 C Uani 0.4457(3) 0.2642(3) 0.1882(3) 1.000 0.0276(14) . . C2 C Uani 0.4621(3) 0.2980(3) 0.0903(3) 1.000 0.0293(14) . . C3 C Uani 0.5660(3) 0.2868(3) 0.0536(4) 1.000 0.0487(19) . . C4 C Uani 0.6520(4) 0.2466(4) 0.1104(5) 1.000 0.066(2) . . C5 C Uani 0.6352(4) 0.2168(3) 0.2058(5) 1.000 0.055(2) . . C6 C Uani 0.5337(3) 0.2253(3) 0.2478(3) 1.000 0.0380(16) . . C7 C Uani 0.3702(3) 0.3507(3) 0.0246(3) 1.000 0.0290(14) . . C8 C Uani 0.3582(3) 0.4689(3) -0.0041(3) 1.000 0.0347(14) . . C9 C Uani 0.3817(4) 0.2984(3) -0.0629(3) 1.000 0.0456(17) . . C13 C Uani 0.2748(3) 0.2285(3) 0.2127(3) 1.000 0.0196(12) . . C14 C Uani 0.3031(3) 0.1409(3) 0.1553(3) 1.000 0.0243(12) . . C15 C Uani 0.2378(3) 0.1440(3) 0.0842(3) 1.000 0.0312(16) . . C16 C Uani 0.2675(5) 0.0648(4) 0.0275(3) 1.000 0.0484(19) . . C17 C Uani 0.3599(5) -0.0173(4) 0.0432(4) 1.000 0.063(2) . . C18 C Uani 0.4233(4) -0.0204(4) 0.1145(4) 1.000 0.060(2) . . C19 C Uani 0.3958(3) 0.0584(3) 0.1696(4) 1.000 0.0445(19) . . C20 C Uani 0.0950(3) 0.2190(3) 0.2639(3) 1.000 0.0217(12) . . C21 C Uani 0.1030(3) 0.1302(3) 0.3360(3) 1.000 0.0297(12) . . C22 C Uani 0.0167(4) 0.0903(3) 0.3543(4) 1.000 0.0522(19) . . C23 C Uani -0.0749(4) 0.1335(4) 0.3043(5) 1.000 0.073(2) . . C24 C Uani -0.0809(4) 0.2204(4) 0.2341(4) 1.000 0.067(2) . . C25 C Uani 0.0027(3) 0.2648(3) 0.2121(3) 1.000 0.0343(14) . . C26 C Uani 0.2001(4) 0.0810(3) 0.3955(3) 1.000 0.0361(14) . . C27 C Uani 0.1738(6) 0.0962(4) 0.4986(3) 1.000 0.083(3) . . C28 C Uani 0.2489(4) -0.0359(3) 0.3884(4) 1.000 0.061(2) . . C29 C Uani -0.0085(4) 0.3618(3) 0.1353(3) 1.000 0.0426(17) . . C30 C Uani -0.0820(4) 0.4614(3) 0.1717(4) 1.000 0.0544(19) . . C31 C Uani -0.0493(4) 0.3492(4) 0.0426(4) 1.000 0.058(2) . . C32 C Uani 0.4518(4) 0.5188(4) 0.2833(6) 1.000 0.100(3) . . C33 C Uani 0.5577(4) 0.5218(5) 0.3101(5) 1.000 0.093(3) . . C34 C Uani 0.5300(5) 0.6138(6) 0.3606(5) 1.000 0.095(3) . . C35 C Uani 0.4328(4) 0.6864(4) 0.3141(4) 1.000 0.059(2) . . C105 C Uiso 0.5189(8) 0.1823(8) 0.3580(5) 0.521(11) 0.035(3) . . C115 C Uani 0.6095(8) 0.2225(7) 0.3937(6) 0.521(11) 0.038(3) . . C125 C Uani 0.5740(10) 0.0641(7) 0.3910(6) 0.521(11) 0.034(4) . . C362 C Uani 0.0709(6) 0.8643(6) 0.2591(5) 0.531(6) 0.035(2) . . C372 C Uani 0.0500(7) 0.9473(6) 0.1721(6) 0.531(6) 0.038(3) . . C382 C Uani 0.0981(8) 0.8854(7) 0.0930(6) 0.531(6) 0.042(3) . . C392 C Uani 0.1950(10) 0.8045(10) 0.1375(7) 0.531(6) 0.044(3) . . C403 C Uani 0.2266(8) 0.6288(8) 0.4869(6) 0.518(6) 0.046(3) . . C413 C Uani 0.1722(7) 0.6039(9) 0.5881(6) 0.518(6) 0.048(3) . . C423 C Uani 0.0632(6) 0.5935(7) 0.5750(6) 0.518(6) 0.039(3) . . C433 C Uani 0.0584(9) 0.6133(11) 0.4689(8) 0.518(6) 0.041(3) . . Li Li Uani 0.2245(8) 0.6591(7) 0.2906(9) 1.000 0.080(4) . . O21 O Uani 0.1786(7) 0.7933(6) 0.1791(6) 0.469(6) 0.034(3) . . O34 O Uani 0.1798(5) 0.6999(5) 0.3963(4) 0.482(6) 0.032(2) . . C106 C Uiso 0.5173(11) 0.2124(9) 0.3487(6) 0.479(11) 0.050(4) . . C116 C Uani 0.5363(9) 0.2451(7) 0.4358(6) 0.479(11) 0.037(4) . . C126 C Uani 0.5082(9) 0.1028(9) 0.3784(7) 0.479(11) 0.037(4) . . C361 C Uani 0.1347(8) 0.9010(6) 0.1910(6) 0.469(6) 0.038(3) . . C371 C Uani 0.0623(8) 0.9560(7) 0.1089(7) 0.469(6) 0.034(3) . . C381 C Uani 0.1052(9) 0.8875(7) 0.0331(7) 0.469(6) 0.043(3) . . C391 C Uani 0.1622(10) 0.7843(8) 0.0852(7) 0.469(6) 0.061(3) . . C404 C Uani 0.1904(10) 0.6827(9) 0.5042(7) 0.482(6) 0.052(3) . . C414 C Uani 0.1301(9) 0.6124(9) 0.5478(8) 0.482(6) 0.055(3) . . C424 C Uani 0.0434(11) 0.6397(11) 0.4790(10) 0.482(6) 0.050(3) . . C434 C Uani 0.0644(7) 0.7328(7) 0.4102(7) 0.482(6) 0.044(3) . . O4 O Uani 0.1438(3) 0.1499(3) 0.8189(3) 1.000 0.0668(16) . . C44 C Uani 0.1338(4) 0.2598(4) 0.8112(3) 1.000 0.0502(17) . . C45 C Uani 0.1999(4) 0.2861(3) 0.7225(3) 1.000 0.0430(17) . . C46 C Uani 0.2872(4) 0.1829(3) 0.7218(3) 1.000 0.0442(17) . . C47 C Uani 0.2304(4) 0.1009(4) 0.7597(3) 1.000 0.0520(19) . . H9" H Uiso 0.38589 0.22374 -0.04284 1.000 0.0680 . . H362' H Uiso 0.01391 0.82932 0.27129 0.531(6) 0.0416 . . H372' H Uiso -0.02749 0.98156 0.16495 0.531(6) 0.0455 . . H15 H Uiso 0.17314 0.19962 0.07387 1.000 0.0371 . . H382' H Uiso 0.04825 0.85130 0.07460 0.531(6) 0.0506 . . H16 H Uiso 0.22354 0.06765 -0.02215 1.000 0.0581 . . H392' H Uiso 0.25855 0.82982 0.12202 0.531(6) 0.0522 . . H17 H Uiso 0.37966 -0.07120 0.00484 1.000 0.0762 . . H403' H Uiso 0.28081 0.56524 0.46911 0.518(6) 0.0547 . . H18 H Uiso 0.48670 -0.07740 0.12622 1.000 0.0716 . . H413' H Uiso 0.16446 0.66151 0.62457 0.518(6) 0.0571 . . H19 H Uiso 0.44130 0.05580 0.21792 1.000 0.0532 . . H423' H Uiso 0.00551 0.64675 0.60407 0.518(6) 0.0472 . . H433' H Uiso -0.01249 0.66098 0.44958 0.518(6) 0.0489 . . H22 H Uiso 0.02087 0.03094 0.40301 1.000 0.0623 . . H23 H Uiso -0.13271 0.10427 0.31767 1.000 0.0876 . . H24 H Uiso -0.14410 0.25093 0.19971 1.000 0.0805 . . H26 H Uiso 0.25454 0.11784 0.36942 1.000 0.0430 . . H27 H Uiso 0.14453 0.17173 0.50153 1.000 0.1237 . . H27' H Uiso 0.23888 0.06667 0.53447 1.000 0.1237 . . H27" H Uiso 0.12119 0.05993 0.52617 1.000 0.1237 . . H28 H Uiso 0.19912 -0.07493 0.41789 1.000 0.0916 . . H28' H Uiso 0.31593 -0.06381 0.42145 1.000 0.0916 . . H28" H Uiso 0.26284 -0.04409 0.32132 1.000 0.0916 . . H29 H Uiso 0.06384 0.37173 0.12052 1.000 0.0513 . . H30 H Uiso -0.15271 0.45245 0.18948 1.000 0.0817 . . H30' H Uiso -0.08837 0.52291 0.12142 1.000 0.0817 . . H30" H Uiso -0.05168 0.47221 0.22741 1.000 0.0817 . . H31 H Uiso -0.00348 0.28437 0.02140 1.000 0.0872 . . H31' H Uiso -0.04796 0.41006 -0.00654 1.000 0.0872 . . H31" H Uiso -0.12257 0.34526 0.05392 1.000 0.0872 . . H32 H Uiso 0.45635 0.50454 0.21747 1.000 0.1205 . . H32' H Uiso 0.42891 0.46271 0.32686 1.000 0.1205 . . H33 H Uiso 0.59403 0.45590 0.35223 1.000 0.1117 . . H33' H Uiso 0.60442 0.53185 0.25283 1.000 0.1117 . . H34 H Uiso 0.51513 0.59279 0.42936 1.000 0.1136 . . H34' H Uiso 0.58823 0.64702 0.35248 1.000 0.1136 . . H35 H Uiso 0.38847 0.73310 0.35791 1.000 0.0713 . . H35' H Uiso 0.45204 0.73073 0.25599 1.000 0.0713 . . H105 H Uiso 0.44565 0.21013 0.38680 0.521(11) 0.0421 . . H115 H Uiso 0.68013 0.18000 0.37342 0.521(11) 0.0573 . . H125 H Uiso 0.55590 0.02269 0.34937 0.521(11) 0.0505 . . H362 H Uiso 0.07439 0.89564 0.31546 0.531(6) 0.0416 . . H372 H Uiso 0.08511 1.00192 0.17399 0.531(6) 0.0455 . . H382 H Uiso 0.11834 0.93101 0.03634 0.531(6) 0.0506 . . H392 H Uiso 0.20907 0.73703 0.11352 0.531(6) 0.0522 . . H403 H Uiso 0.26000 0.68577 0.48408 0.518(6) 0.0547 . . H413 H Uiso 0.21699 0.53732 0.62388 0.518(6) 0.0571 . . H423 H Uiso 0.05848 0.52204 0.60254 0.518(6) 0.0472 . . H433 H Uiso 0.07028 0.54600 0.44537 0.518(6) 0.0489 . . H115' H Uiso 0.60410 0.21511 0.46322 0.521(11) 0.0573 . . H115" H Uiso 0.59914 0.29687 0.36597 0.521(11) 0.0573 . . H3 H Uiso 0.57779 0.30759 -0.01276 1.000 0.0584 . . H125' H Uiso 0.54984 0.04327 0.45656 0.521(11) 0.0505 . . H4 H Uiso 0.72222 0.23955 0.08373 1.000 0.0787 . . H125" H Uiso 0.65149 0.05116 0.38794 0.521(11) 0.0505 . . H5 H Uiso 0.69494 0.18927 0.24487 1.000 0.0666 . . H7 H Uiso 0.30326 0.34373 0.06092 1.000 0.0347 . . H8 H Uiso 0.34629 0.50178 0.05314 1.000 0.0520 . . H8' H Uiso 0.29732 0.50227 -0.04482 1.000 0.0520 . . H8" H Uiso 0.42332 0.47825 -0.03891 1.000 0.0520 . . H9 H Uiso 0.44688 0.30389 -0.09996 1.000 0.0680 . . H9' H Uiso 0.31985 0.33373 -0.10204 1.000 0.0680 . . H116' H Uiso 0.49232 0.31799 0.43770 0.479(11) 0.0558 . . H116" H Uiso 0.61177 0.24055 0.43666 0.479(11) 0.0558 . . H126' H Uiso 0.57448 0.05155 0.36005 0.479(11) 0.0560 . . H126" H Uiso 0.44856 0.09599 0.34691 0.479(11) 0.0560 . . H361' H Uiso 0.09345 0.90613 0.25251 0.469(6) 0.0450 . . H371' H Uiso 0.06660 1.02857 0.08638 0.469(6) 0.0404 . . H381' H Uiso 0.15406 0.91650 -0.01305 0.469(6) 0.0512 . . H391' H Uiso 0.23190 0.75613 0.05199 0.469(6) 0.0735 . . H404' H Uiso 0.16258 0.75087 0.52781 0.482(6) 0.0626 . . H414' H Uiso 0.17359 0.53751 0.55232 0.482(6) 0.0655 . . H424' H Uiso 0.04927 0.57985 0.44586 0.482(6) 0.0597 . . H434' H Uiso 0.03895 0.79839 0.43816 0.482(6) 0.0536 . . H106 H Uiso 0.43886 0.24896 0.34890 0.479(11) 0.0593 . . H116 H Uiso 0.51742 0.19846 0.49140 0.479(11) 0.0558 . . H126 H Uiso 0.49553 0.08910 0.44751 0.479(11) 0.0560 . . H361 H Uiso 0.19222 0.93408 0.19002 0.469(6) 0.0450 . . H371 H Uiso -0.01279 0.95917 0.12774 0.469(6) 0.0404 . . H381 H Uiso 0.04631 0.88213 -0.00162 0.469(6) 0.0512 . . H391 H Uiso 0.12039 0.73424 0.08725 0.469(6) 0.0735 . . H404 H Uiso 0.26630 0.65139 0.51987 0.482(6) 0.0626 . . H414 H Uiso 0.10086 0.62686 0.61191 0.482(6) 0.0655 . . H424 H Uiso -0.02800 0.66024 0.51141 0.482(6) 0.0597 . . H434 H Uiso 0.02937 0.74413 0.34945 0.482(6) 0.0536 . . H44 H Uiso 0.16114 0.27341 0.86795 1.000 0.0600 . . H44' H Uiso 0.05828 0.30287 0.80501 1.000 0.0600 . . H45 H Uiso 0.15783 0.30569 0.66485 1.000 0.0515 . . H45' H Uiso 0.22917 0.34406 0.72771 1.000 0.0515 . . H46 H Uiso 0.34502 0.17709 0.76341 1.000 0.0530 . . H46' H Uiso 0.31770 0.17553 0.65652 1.000 0.0530 . . H47 H Uiso 0.20418 0.07902 0.70674 1.000 0.0631 . . H47' H Uiso 0.27906 0.03776 0.79658 1.000 0.0631 . . 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 0.0244(3) 0.0206(3) 0.0234(3) -0.0081(3) -0.0034(3) -0.0028(3) Cl1 0.0370(6) 0.0224(5) 0.0352(6) -0.0050(5) -0.0068(5) -0.0070(5) Cl2 0.0597(8) 0.0399(7) 0.0272(6) -0.0126(5) -0.0121(6) -0.0008(6) O1 0.056(2) 0.0294(19) 0.158(4) -0.026(2) -0.058(3) 0.0000(17) O22 0.038(3) 0.024(3) 0.037(4) -0.001(3) 0.007(3) -0.010(2) O33 0.054(4) 0.039(4) 0.041(3) -0.010(3) -0.008(3) -0.030(3) N1 0.0156(18) 0.0256(18) 0.0309(19) -0.0121(15) -0.0059(14) -0.0054(14) N2 0.0156(17) 0.0188(17) 0.0180(16) -0.0047(13) -0.0016(13) -0.0029(13) C1 0.013(2) 0.019(2) 0.054(3) -0.016(2) -0.005(2) -0.0026(17) C2 0.021(2) 0.016(2) 0.051(3) -0.009(2) 0.006(2) -0.0061(18) C3 0.023(3) 0.028(3) 0.082(4) 0.007(3) 0.014(3) -0.003(2) C4 0.019(3) 0.030(3) 0.135(6) 0.020(3) 0.005(3) -0.009(2) C5 0.017(3) 0.024(3) 0.125(5) -0.006(3) -0.021(3) -0.005(2) C6 0.021(2) 0.021(2) 0.075(4) -0.018(2) -0.013(2) -0.0014(19) C7 0.025(2) 0.030(2) 0.036(3) -0.011(2) 0.0066(19) -0.013(2) C8 0.027(2) 0.026(2) 0.050(3) -0.005(2) -0.008(2) -0.005(2) C9 0.057(3) 0.044(3) 0.046(3) -0.019(2) 0.023(2) -0.031(3) C13 0.018(2) 0.021(2) 0.019(2) -0.0050(16) -0.0047(16) -0.0023(17) C14 0.027(2) 0.028(2) 0.027(2) -0.0126(18) 0.0090(18) -0.0198(19) C15 0.041(3) 0.039(3) 0.023(2) -0.009(2) 0.0077(19) -0.026(2) C16 0.089(4) 0.052(3) 0.027(3) -0.015(2) 0.014(3) -0.054(3) C17 0.095(5) 0.046(3) 0.067(4) -0.040(3) 0.054(4) -0.047(4) C18 0.042(3) 0.040(3) 0.108(5) -0.044(3) 0.028(3) -0.018(3) C19 0.028(3) 0.032(3) 0.078(4) -0.029(3) 0.005(2) -0.006(2) C20 0.016(2) 0.022(2) 0.024(2) -0.0033(17) 0.0049(16) -0.0033(17) C21 0.027(2) 0.023(2) 0.030(2) -0.0032(19) 0.0101(19) 0.0017(19) C22 0.034(3) 0.025(3) 0.077(4) 0.016(2) 0.025(3) -0.002(2) C23 0.015(3) 0.029(3) 0.153(6) 0.032(3) 0.006(3) -0.005(2) C24 0.016(3) 0.036(3) 0.136(5) 0.033(3) -0.024(3) -0.010(2) C25 0.016(2) 0.024(2) 0.059(3) 0.008(2) -0.005(2) -0.0082(19) C26 0.055(3) 0.024(2) 0.026(2) 0.0000(19) -0.013(2) -0.006(2) C27 0.182(7) 0.056(4) 0.031(3) -0.006(3) -0.003(4) -0.067(4) C28 0.070(4) 0.031(3) 0.077(4) -0.014(3) -0.057(3) 0.011(3) C29 0.030(3) 0.030(3) 0.066(3) 0.019(2) -0.025(2) -0.015(2) C30 0.048(3) 0.027(3) 0.086(4) 0.016(3) -0.034(3) -0.013(2) C31 0.056(4) 0.047(3) 0.076(4) 0.020(3) -0.041(3) -0.027(3) C32 0.051(4) 0.042(3) 0.209(7) -0.020(4) -0.045(4) -0.003(3) C33 0.049(3) 0.064(4) 0.156(6) 0.030(4) -0.036(4) -0.021(3) C34 0.056(4) 0.147(6) 0.097(5) -0.024(4) -0.022(4) -0.044(4) C35 0.070(4) 0.058(3) 0.069(4) -0.015(3) 0.002(3) -0.045(3) C115 0.049(7) 0.039(6) 0.021(5) 0.004(4) -0.015(5) -0.005(5) C125 0.054(8) 0.046(6) 0.018(5) -0.006(4) 0.001(5) -0.039(6) C362 0.035(4) 0.029(4) 0.037(4) -0.004(3) -0.002(4) -0.006(3) C372 0.042(5) 0.030(4) 0.043(5) -0.002(4) -0.005(4) -0.013(3) C382 0.055(5) 0.035(4) 0.033(4) 0.001(4) -0.001(4) -0.013(4) C392 0.056(5) 0.031(5) 0.040(6) -0.007(5) -0.001(5) -0.006(4) C403 0.063(5) 0.035(5) 0.051(5) 0.002(4) -0.016(4) -0.032(4) C413 0.035(5) 0.066(5) 0.053(5) -0.006(5) -0.009(4) -0.030(4) C423 0.027(4) 0.051(5) 0.048(4) -0.022(4) -0.001(4) -0.015(4) C433 0.030(5) 0.046(6) 0.047(4) -0.016(4) 0.008(4) -0.009(4) Li 0.070(7) 0.036(5) 0.136(10) -0.038(6) -0.061(7) 0.014(5) O21 0.049(4) 0.031(4) 0.022(5) -0.008(4) -0.011(4) -0.006(3) O34 0.040(4) 0.031(4) 0.035(3) -0.013(3) 0.002(3) -0.020(3) C116 0.050(8) 0.032(6) 0.032(6) -0.018(4) 0.007(5) -0.012(5) C126 0.011(5) 0.074(9) 0.019(5) 0.019(5) -0.008(4) -0.014(6) C361 0.051(5) 0.027(4) 0.035(4) -0.003(3) -0.004(4) -0.013(4) C371 0.046(5) 0.024(4) 0.030(5) 0.006(4) 0.001(4) -0.015(4) C381 0.062(6) 0.036(5) 0.030(5) 0.001(4) -0.015(5) -0.014(4) C391 0.084(6) 0.053(5) 0.026(5) -0.009(4) -0.006(5) 0.013(5) C404 0.072(6) 0.042(5) 0.052(5) -0.002(5) -0.015(4) -0.029(4) C414 0.058(5) 0.050(5) 0.056(5) -0.013(4) 0.010(4) -0.017(4) C424 0.041(5) 0.044(6) 0.062(6) -0.014(5) 0.021(4) -0.013(5) C434 0.039(5) 0.037(5) 0.054(5) -0.012(4) 0.011(4) -0.009(4) O4 0.078(3) 0.056(2) 0.078(3) -0.026(2) 0.036(2) -0.040(2) C44 0.048(3) 0.045(3) 0.058(3) -0.017(3) 0.006(3) -0.012(3) C45 0.052(3) 0.037(3) 0.039(3) -0.004(2) -0.002(2) -0.013(2) C46 0.046(3) 0.046(3) 0.039(3) -0.014(2) 0.004(2) -0.009(2) C47 0.079(4) 0.044(3) 0.037(3) -0.014(2) 0.008(3) -0.023(3) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 Cl1 2.2780(12) . . yes Fe Cl2 2.2439(12) . . yes Fe N1 2.087(3) . . yes Fe N2 2.091(3) . . yes Cl1 Li 2.329(11) . . yes O1 C32 1.438(7) . . yes O1 C35 1.409(7) . . yes O1 Li 1.923(12) . . yes O21 C391 1.416(13) . . yes O21 Li 2.153(14) . . yes O21 C361 1.425(11) . . yes O22 C392 1.449(12) . . yes O22 C362 1.439(10) . . yes O22 Li 1.731(11) . . yes O33 C403 1.382(12) . . yes O33 C433 1.432(14) . . yes O33 Li 2.188(14) . . yes O34 Li 1.696(13) . . yes O34 C404 1.533(11) . . yes O34 C434 1.453(12) . . yes O4 C47 1.418(6) . . yes O4 C44 1.432(7) . . yes N1 C1 1.413(5) . . yes N1 C13 1.327(5) . . yes N2 C13 1.337(5) . . yes N2 C20 1.420(5) . . yes C1 C6 1.417(6) . . no C1 C2 1.408(6) . . no C2 C7 1.519(6) . . no C2 C3 1.391(6) . . no C3 C4 1.372(8) . . no C4 C5 1.366(10) . . no C5 C6 1.392(7) . . no C6 C105 1.591(8) . . no C6 C106 1.425(9) . . no C7 C8 1.533(6) . . no C7 C9 1.522(6) . . no C13 C14 1.497(6) . . no C14 C15 1.385(6) . . no C14 C19 1.379(6) . . no C15 C16 1.399(6) . . no C16 C17 1.376(8) . . no C17 C18 1.370(8) . . no C18 C19 1.380(7) . . no C20 C25 1.400(6) . . no C20 C21 1.412(6) . . no C21 C26 1.513(6) . . no C21 C22 1.386(7) . . no C22 C23 1.377(8) . . no C23 C24 1.382(8) . . no C24 C25 1.394(7) . . no C25 C29 1.523(6) . . no C26 C27 1.520(6) . . no C26 C28 1.528(6) . . no C29 C30 1.541(6) . . no C29 C31 1.538(7) . . no C32 C33 1.500(8) . . no C33 C34 1.483(10) . . no C34 C35 1.483(9) . . no C3 H3 0.9500 . . no C4 H4 0.9500 . . no C5 H5 0.9500 . . no C105 C125 1.539(14) . . no C105 C115 1.616(15) . . no C106 C126 1.499(17) . . no C106 C116 1.466(14) . . no C7 H7 1.0000 . . no C8 H8 0.9800 . . no C8 H8' 0.9800 . . no C8 H8" 0.9800 . . no C9 H9 0.9800 . . no C9 H9" 0.9800 . . no C9 H9' 0.9800 . . no C15 H15 0.9500 . . no C16 H16 0.9500 . . no C17 H17 0.9500 . . no C18 H18 0.9500 . . no C19 H19 0.9500 . . no C22 H22 0.9500 . . no C23 H23 0.9500 . . no C24 H24 0.9500 . . no C26 H26 1.0000 . . no C27 H27 0.9800 . . no C27 H27' 0.9800 . . no C27 H27" 0.9800 . . no C28 H28 0.9800 . . no C28 H28' 0.9800 . . no C28 H28" 0.9800 . . no C29 H29 1.0000 . . no C30 H30 0.9800 . . no C30 H30" 0.9800 . . no C30 H30' 0.9800 . . no C31 H31' 0.9800 . . no C31 H31 0.9800 . . no C31 H31" 0.9800 . . no C32 H32 0.9900 . . no C32 H32' 0.9900 . . no C33 H33' 0.9900 . . no C33 H33 0.9900 . . no C34 H34 0.9900 . . no C34 H34' 0.9900 . . no C35 H35 0.9900 . . no C35 H35' 0.9900 . . no C105 H105 1.0000 . . no C106 H106 1.0000 . . no C115 H115" 0.9800 . . no C115 H115' 0.9800 . . no C115 H115 0.9800 . . no C116 H116" 0.9800 . . no C116 H116' 0.9800 . . no C116 H116 0.9800 . . no C125 H125 0.9800 . . no C125 H125" 0.9800 . . no C125 H125' 0.9800 . . no C126 H126' 0.9800 . . no C126 H126" 0.9800 . . no C126 H126 0.9800 . . no C44 C45 1.517(7) . . no C45 C46 1.510(6) . . no C46 C47 1.512(7) . . no C44 H44' 0.9900 . . no C44 H44 0.9900 . . no C45 H45' 0.9900 . . no C45 H45 0.9900 . . no C46 H46 0.9900 . . no C46 H46' 0.9900 . . no C47 H47 0.9900 . . no C47 H47' 0.9900 . . no C361 C371 1.519(14) . . no C362 C372 1.497(11) . . no C371 C381 1.511(13) . . no C372 C382 1.505(12) . . no C381 C391 1.463(14) . . no C382 C392 1.508(16) . . no C403 C413 1.577(13) . . no C404 C414 1.438(17) . . no C413 C423 1.520(13) . . no C414 C424 1.498(19) . . no C423 C433 1.497(14) . . no C424 C434 1.524(17) . . no C361 H361' 0.9900 . . no C361 H361 0.9900 . . no C362 H362 0.9900 . . no C362 H362' 0.9900 . . no C371 H371' 0.9900 . . no C371 H371 0.9900 . . no C372 H372 0.9900 . . no C372 H372' 0.9900 . . no C381 H381 0.9900 . . no C381 H381' 0.9900 . . no C382 H382' 0.9900 . . no C382 H382 0.9900 . . no C391 H391' 0.9900 . . no C391 H391 0.9900 . . no C392 H392 0.9900 . . no C392 H392' 0.9900 . . no C403 H403 0.9900 . . no C403 H403' 0.9900 . . no C404 H404' 0.9900 . . no C404 H404 0.9900 . . no C413 H413' 0.9900 . . no C413 H413 0.9900 . . no C414 H414 0.9900 . . no C414 H414' 0.9900 . . no C423 H423 0.9900 . . no C423 H423' 0.9900 . . no C424 H424 0.9900 . . no C424 H424' 0.9900 . . no C433 H433 0.9900 . . no C433 H433' 0.9900 . . no C434 H434 0.9900 . . no C434 H434' 0.9900 . . 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 Cl1 Fe Cl2 118.43(5) . . . yes Cl1 Fe N1 114.49(8) . . . yes Cl1 Fe N2 111.60(8) . . . yes Cl2 Fe N1 114.94(9) . . . yes Cl2 Fe N2 121.87(9) . . . yes N1 Fe N2 63.79(11) . . . yes Fe Cl1 Li 109.2(3) . . . yes C32 O1 C35 109.0(4) . . . yes C32 O1 Li 127.0(4) . . . yes C35 O1 Li 123.3(4) . . . yes C361 O21 C391 108.8(8) . . . yes C361 O21 Li 126.5(7) . . . yes C391 O21 Li 123.0(7) . . . yes C362 O22 C392 108.7(7) . . . yes C362 O22 Li 129.5(7) . . . yes C392 O22 Li 111.1(7) . . . yes C403 O33 C433 112.2(8) . . . yes C433 O33 Li 129.6(7) . . . yes C403 O33 Li 99.1(6) . . . yes C434 O34 Li 114.2(7) . . . yes C404 O34 Li 148.6(7) . . . yes C404 O34 C434 89.8(7) . . . yes C44 O4 C47 110.5(4) . . . yes Fe N1 C1 141.2(2) . . . yes Fe N1 C13 92.4(2) . . . yes C1 N1 C13 124.6(3) . . . yes C13 N2 C20 125.1(3) . . . yes Fe N2 C13 91.9(2) . . . yes Fe N2 C20 139.6(2) . . . yes C2 C1 C6 119.8(4) . . . no N1 C1 C6 117.7(4) . . . yes N1 C1 C2 122.3(4) . . . yes C3 C2 C7 119.1(4) . . . no C1 C2 C3 118.6(4) . . . no C1 C2 C7 122.3(4) . . . no C2 C3 C4 121.9(5) . . . no C3 C4 C5 119.1(5) . . . no C4 C5 C6 122.4(5) . . . no C5 C6 C106 120.5(7) . . . no C1 C6 C5 118.1(4) . . . no C5 C6 C105 120.5(6) . . . no C1 C6 C105 121.2(5) . . . no C1 C6 C106 120.5(7) . . . no C8 C7 C9 110.9(3) . . . no C2 C7 C9 112.5(3) . . . no C2 C7 C8 110.4(3) . . . no N1 C13 N2 111.9(3) . . . yes N1 C13 C14 124.5(4) . . . yes N2 C13 C14 123.6(4) . . . yes C13 C14 C15 120.0(4) . . . no C13 C14 C19 121.0(4) . . . no C15 C14 C19 119.0(4) . . . no C14 C15 C16 119.7(4) . . . no C15 C16 C17 120.5(5) . . . no C16 C17 C18 119.4(5) . . . no C17 C18 C19 120.6(5) . . . no C14 C19 C18 120.8(5) . . . no N2 C20 C25 119.1(3) . . . yes N2 C20 C21 119.8(4) . . . yes C21 C20 C25 120.8(4) . . . no C20 C21 C22 118.1(4) . . . no C20 C21 C26 122.2(4) . . . no C22 C21 C26 119.7(4) . . . no C21 C22 C23 122.3(5) . . . no C22 C23 C24 118.5(5) . . . no C23 C24 C25 122.2(5) . . . no C20 C25 C29 121.7(4) . . . no C20 C25 C24 118.0(4) . . . no C24 C25 C29 120.2(4) . . . no C21 C26 C28 111.1(4) . . . no C27 C26 C28 110.9(4) . . . no C21 C26 C27 111.4(4) . . . no C30 C29 C31 110.2(4) . . . no C25 C29 C31 112.5(4) . . . no C25 C29 C30 110.6(4) . . . no O1 C32 C33 106.6(5) . . . yes C32 C33 C34 103.8(5) . . . no C33 C34 C35 103.4(5) . . . no O1 C35 C34 105.5(5) . . . yes C2 C3 H3 119.00 . . . no C4 C3 H3 119.00 . . . no C3 C4 H4 120.00 . . . no C5 C4 H4 120.00 . . . no C4 C5 H5 119.00 . . . no C6 C105 C125 116.2(7) . . . no C6 C5 H5 119.00 . . . no C6 C105 C115 96.6(6) . . . no C115 C105 C125 95.4(8) . . . no C6 C106 C126 105.3(8) . . . no C116 C106 C126 105.8(8) . . . no C6 C106 C116 145.2(11) . . . no C2 C7 H7 108.00 . . . no C8 C7 H7 108.00 . . . no C9 C7 H7 108.00 . . . no H8 C8 H8' 109.00 . . . no H8 C8 H8" 109.00 . . . no C7 C8 H8' 110.00 . . . no C7 C8 H8" 109.00 . . . no H8' C8 H8" 109.00 . . . no C7 C8 H8 109.00 . . . no C7 C9 H9" 109.00 . . . no H9 C9 H9' 110.00 . . . no H9 C9 H9" 109.00 . . . no C7 C9 H9' 110.00 . . . no H9' C9 H9" 109.00 . . . no C7 C9 H9 109.00 . . . no C16 C15 H15 120.00 . . . no C14 C15 H15 120.00 . . . no C17 C16 H16 120.00 . . . no C15 C16 H16 120.00 . . . no C16 C17 H17 120.00 . . . no C18 C17 H17 120.00 . . . no C17 C18 H18 120.00 . . . no C19 C18 H18 120.00 . . . no C14 C19 H19 120.00 . . . no C18 C19 H19 120.00 . . . no C21 C22 H22 119.00 . . . no C23 C22 H22 119.00 . . . no C24 C23 H23 121.00 . . . no C22 C23 H23 121.00 . . . no C25 C24 H24 119.00 . . . no C23 C24 H24 119.00 . . . no C21 C26 H26 108.00 . . . no C27 C26 H26 108.00 . . . no C28 C26 H26 108.00 . . . no H27' C27 H27" 109.00 . . . no C26 C27 H27" 109.00 . . . no H27 C27 H27' 109.00 . . . no C26 C27 H27' 109.00 . . . no C26 C27 H27 109.00 . . . no H27 C27 H27" 110.00 . . . no H28 C28 H28' 109.00 . . . no C26 C28 H28" 110.00 . . . no H28 C28 H28" 109.00 . . . no C26 C28 H28' 110.00 . . . no H28' C28 H28" 109.00 . . . no C26 C28 H28 109.00 . . . no C25 C29 H29 108.00 . . . no C31 C29 H29 108.00 . . . no C30 C29 H29 108.00 . . . no H30' C30 H30" 109.00 . . . no H30 C30 H30" 109.00 . . . no H30 C30 H30' 109.00 . . . no C29 C30 H30 109.00 . . . no C29 C30 H30" 109.00 . . . no C29 C30 H30' 110.00 . . . no C29 C31 H31' 109.00 . . . no C29 C31 H31 109.00 . . . no H31' C31 H31" 109.00 . . . no H31 C31 H31' 110.00 . . . no H31 C31 H31" 110.00 . . . no C29 C31 H31" 109.00 . . . no O1 C32 H32 110.00 . . . no C33 C32 H32 110.00 . . . no O1 C32 H32' 110.00 . . . no C33 C32 H32' 110.00 . . . no H32 C32 H32' 109.00 . . . no C34 C33 H33' 111.00 . . . no H33 C33 H33' 109.00 . . . no C32 C33 H33' 111.00 . . . no C34 C33 H33 111.00 . . . no C32 C33 H33 111.00 . . . no H34 C34 H34' 109.00 . . . no C33 C34 H34' 111.00 . . . no C33 C34 H34 111.00 . . . no C35 C34 H34' 111.00 . . . no C35 C34 H34 111.00 . . . no O1 C35 H35 111.00 . . . no H35 C35 H35' 109.00 . . . no C34 C35 H35' 111.00 . . . no O1 C35 H35' 111.00 . . . no C34 C35 H35 111.00 . . . no C115 C105 H105 115.00 . . . no C125 C105 H105 115.00 . . . no C6 C105 H105 115.00 . . . no C116 C106 H106 96.00 . . . no C6 C106 H106 96.00 . . . no C126 C106 H106 96.00 . . . no H115' C115 H115 110.00 . . . no C105 C115 H115' 109.00 . . . no C105 C115 H115" 109.00 . . . no H115' C115 H115" 109.00 . . . no H115" C115 H115 109.00 . . . no C105 C115 H115 109.00 . . . no H116' C116 H116" 110.00 . . . no H116" C116 H116 109.00 . . . no C106 C116 H116' 109.00 . . . no C106 C116 H116" 110.00 . . . no C106 C116 H116 109.00 . . . no H116' C116 H116 109.00 . . . no H125" C125 H125 109.00 . . . no H125' C125 H125" 109.00 . . . no H125' C125 H125 110.00 . . . no C105 C125 H125 109.00 . . . no C105 C125 H125' 109.00 . . . no C105 C125 H125" 109.00 . . . no C106 C126 H126' 110.00 . . . no H126" C126 H126 109.00 . . . no C106 C126 H126" 109.00 . . . no C106 C126 H126 110.00 . . . no H126' C126 H126" 109.00 . . . no H126' C126 H126 109.00 . . . no O4 C44 C45 105.6(4) . . . yes C44 C45 C46 101.5(4) . . . no C45 C46 C47 103.3(4) . . . no O4 C47 C46 105.9(4) . . . yes O4 C44 H44' 111.00 . . . no C45 C44 H44 111.00 . . . no H44 C44 H44' 109.00 . . . no C45 C44 H44' 111.00 . . . no O4 C44 H44 111.00 . . . no C46 C45 H45' 111.00 . . . no C44 C45 H45 111.00 . . . no C46 C45 H45 111.00 . . . no C44 C45 H45' 111.00 . . . no H45 C45 H45' 109.00 . . . no C45 C46 H46 111.00 . . . no C45 C46 H46' 111.00 . . . no H46 C46 H46' 109.00 . . . no C47 C46 H46' 111.00 . . . no C47 C46 H46 111.00 . . . no O4 C47 H47' 111.00 . . . no H47 C47 H47' 109.00 . . . no C46 C47 H47 111.00 . . . no O4 C47 H47 111.00 . . . no C46 C47 H47' 111.00 . . . no O21 C361 C371 106.9(7) . . . yes O22 C362 C372 105.6(6) . . . yes C361 C371 C381 103.6(8) . . . no C362 C372 C382 102.8(6) . . . no C371 C381 C391 104.7(8) . . . no C372 C382 C392 102.4(7) . . . no O21 C391 C381 110.2(8) . . . yes O22 C392 C382 106.7(9) . . . yes O33 C403 C413 101.2(8) . . . yes O34 C404 C414 107.8(9) . . . yes C403 C413 C423 108.6(7) . . . no C404 C414 C424 101.1(10) . . . no C413 C423 C433 102.0(8) . . . no C414 C424 C434 102.4(11) . . . no O33 C433 C423 107.8(9) . . . yes O34 C434 C424 102.8(8) . . . yes C371 C361 H361 110.00 . . . no O21 C361 H361' 110.00 . . . no H361' C361 H361 109.00 . . . no C371 C361 H361' 110.00 . . . no O21 C361 H361 110.00 . . . no C372 C362 H362' 111.00 . . . no O22 C362 H362' 111.00 . . . no C372 C362 H362 111.00 . . . no H362' C362 H362 109.00 . . . no O22 C362 H362 111.00 . . . no C381 C371 H371 111.00 . . . no C361 C371 H371' 111.00 . . . no H371' C371 H371 109.00 . . . no C381 C371 H371' 111.00 . . . no C361 C371 H371 111.00 . . . no C382 C372 H372' 111.00 . . . no C362 C372 H372 111.00 . . . no H372' C372 H372 109.00 . . . no C362 C372 H372' 111.00 . . . no C382 C372 H372 111.00 . . . no H381' C381 H381 109.00 . . . no C371 C381 H381' 111.00 . . . no C371 C381 H381 111.00 . . . no C391 C381 H381 111.00 . . . no C391 C381 H381' 111.00 . . . no H382' C382 H382 109.00 . . . no C392 C382 H382 111.00 . . . no C372 C382 H382 111.00 . . . no C392 C382 H382' 111.00 . . . no C372 C382 H382' 111.00 . . . no O21 C391 H391' 110.00 . . . no H391' C391 H391 108.00 . . . no C381 C391 H391' 110.00 . . . no O21 C391 H391 110.00 . . . no C381 C391 H391 110.00 . . . no O22 C392 H392' 110.00 . . . no O22 C392 H392 110.00 . . . no C382 C392 H392' 110.00 . . . no C382 C392 H392 110.00 . . . no H392' C392 H392 109.00 . . . no O33 C403 H403 112.00 . . . no C413 C403 H403' 112.00 . . . no C413 C403 H403 111.00 . . . no O33 C403 H403' 112.00 . . . no H403' C403 H403 109.00 . . . no O34 C404 H404' 110.00 . . . no O34 C404 H404 110.00 . . . no C414 C404 H404' 110.00 . . . no H404' C404 H404 109.00 . . . no C414 C404 H404 110.00 . . . no H413' C413 H413 108.00 . . . no C423 C413 H413' 110.00 . . . no C423 C413 H413 110.00 . . . no C403 C413 H413' 110.00 . . . no C403 C413 H413 110.00 . . . no H414' C414 H414 109.00 . . . no C424 C414 H414 112.00 . . . no C404 C414 H414' 112.00 . . . no C424 C414 H414' 112.00 . . . no C404 C414 H414 112.00 . . . no C413 C423 H423' 111.00 . . . no C433 C423 H423 111.00 . . . no C413 C423 H423 111.00 . . . no C433 C423 H423' 111.00 . . . no H423' C423 H423 109.00 . . . no C434 C424 H424 111.00 . . . no C414 C424 H424 111.00 . . . no C414 C424 H424' 111.00 . . . no H424' C424 H424 109.00 . . . no C434 C424 H424' 111.00 . . . no C423 C433 H433 110.00 . . . no O33 C433 H433 110.00 . . . no C423 C433 H433' 110.00 . . . no O33 C433 H433' 110.00 . . . no H433' C433 H433 109.00 . . . no H434' C434 H434 109.00 . . . no O34 C434 H434 111.00 . . . no C424 C434 H434 111.00 . . . no O34 C434 H434' 111.00 . . . no C424 C434 H434' 111.00 . . . no Cl1 Li O1 114.1(5) . . . yes Cl1 Li O22 112.6(6) . . . yes O1 Li O22 110.9(6) . . . yes O1 Li O33 116.1(6) . . . yes O1 Li O21 105.6(6) . . . yes O1 Li O34 105.5(7) . . . yes Cl1 Li O33 102.0(5) . . . yes Cl1 Li O21 97.5(5) . . . yes Cl1 Li O34 124.1(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 Cl2 Fe Cl1 Li 33.2(3) . . . . no N1 Fe Cl1 Li -107.5(3) . . . . no N2 Fe Cl1 Li -177.5(3) . . . . no Cl1 Fe N1 C1 60.7(4) . . . . no Cl1 Fe N1 C13 -103.0(2) . . . . no Cl2 Fe N1 C1 -81.4(4) . . . . no Cl2 Fe N1 C13 115.0(2) . . . . no N2 Fe N1 C1 163.8(4) . . . . no N2 Fe N1 C13 0.1(2) . . . . no Cl1 Fe N2 C13 107.4(2) . . . . no Cl1 Fe N2 C20 -94.8(4) . . . . no Cl2 Fe N2 C13 -104.5(2) . . . . no Cl2 Fe N2 C20 53.3(4) . . . . no N1 Fe N2 C13 -0.1(2) . . . . no N1 Fe N2 C20 157.6(4) . . . . no Fe Cl1 Li O1 56.9(6) . . . . no Fe Cl1 Li O22 -175.6(5) . . . . no Fe Cl1 Li O33 -69.2(4) . . . . no C32 O1 Li Cl1 -19.6(9) . . . . no C32 O1 Li O22 -148.1(6) . . . . no C32 O1 Li O33 98.6(7) . . . . no C35 O1 Li Cl1 170.8(4) . . . . no C35 O1 Li O22 42.3(9) . . . . no C35 O1 Li O33 -71.0(7) . . . . no Li O1 C32 C33 -166.9(6) . . . . no C32 O1 C35 C34 -23.9(6) . . . . no Li O1 C35 C34 147.4(6) . . . . no C35 O1 C32 C33 4.0(7) . . . . no C362 O22 Li O1 -149.1(7) . . . . no C362 O22 Li O33 -26.0(10) . . . . no C392 O22 Li Cl1 -58.1(9) . . . . no C362 O22 Li Cl1 81.6(9) . . . . no C392 O22 Li O1 71.2(9) . . . . no C392 O22 Li O33 -165.7(7) . . . . no C392 O22 C362 C372 -18.1(9) . . . . no Li O22 C362 C372 -158.6(8) . . . . no C362 O22 C392 C382 -5.3(11) . . . . no Li O22 C392 C382 142.9(8) . . . . no C403 O33 Li O22 -120.7(7) . . . . no C433 O33 Li Cl1 -5.6(10) . . . . no C433 O33 Li O1 -130.3(9) . . . . no C433 O33 C403 C413 -28.2(11) . . . . no C403 O33 Li O1 -1.4(8) . . . . no Li O33 C403 C413 -167.8(7) . . . . no C433 O33 Li O22 110.4(10) . . . . no C403 O33 Li Cl1 123.3(6) . . . . no C403 O33 C433 C423 30.1(12) . . . . no Li O33 C433 C423 154.0(7) . . . . no C44 O4 C47 C46 7.5(5) . . . . no C47 O4 C44 C45 15.5(5) . . . . no Fe N1 C13 C14 179.0(4) . . . . no C13 N1 C1 C6 -121.2(4) . . . . no Fe N1 C13 N2 -0.2(3) . . . . no Fe N1 C1 C2 -95.6(5) . . . . no C1 N1 C13 N2 -167.8(3) . . . . no Fe N1 C1 C6 78.8(5) . . . . no C1 N1 C13 C14 11.4(6) . . . . no C13 N1 C1 C2 64.4(5) . . . . no Fe N2 C20 C21 -81.1(5) . . . . no C20 N2 C13 C14 18.5(6) . . . . no C13 N2 C20 C25 -114.7(4) . . . . no Fe N2 C20 C25 92.8(5) . . . . no C20 N2 C13 N1 -162.3(3) . . . . no Fe N2 C13 N1 0.2(3) . . . . no C13 N2 C20 C21 71.4(5) . . . . no Fe N2 C13 C14 -179.0(4) . . . . no N1 C1 C6 C5 -177.8(3) . . . . no C6 C1 C2 C3 3.5(6) . . . . no C2 C1 C6 C105 -177.6(5) . . . . no N1 C1 C2 C3 177.7(4) . . . . no C6 C1 C2 C7 -173.7(4) . . . . no N1 C1 C2 C7 0.6(6) . . . . no C2 C1 C6 C5 -3.3(6) . . . . no N1 C1 C6 C105 7.9(7) . . . . no C7 C2 C3 C4 175.4(4) . . . . no C1 C2 C7 C9 -128.1(4) . . . . no C3 C2 C7 C9 54.8(5) . . . . no C1 C2 C7 C8 107.4(4) . . . . no C3 C2 C7 C8 -69.7(5) . . . . no C1 C2 C3 C4 -1.8(6) . . . . no C2 C3 C4 C5 -0.1(7) . . . . no C3 C4 C5 C6 0.3(7) . . . . no C4 C5 C6 C1 1.4(6) . . . . no C4 C5 C6 C105 175.8(6) . . . . no C1 C6 C105 C115 -145.5(5) . . . . no C5 C6 C105 C125 -59.0(10) . . . . no C1 C6 C105 C125 115.3(9) . . . . no C5 C6 C105 C115 40.3(8) . . . . no N2 C13 C14 C19 -136.6(4) . . . . no N1 C13 C14 C15 -133.2(4) . . . . no N1 C13 C14 C19 44.3(6) . . . . no N2 C13 C14 C15 45.9(6) . . . . no C13 C14 C19 C18 -177.9(4) . . . . no C15 C14 C19 C18 -0.3(7) . . . . no C13 C14 C15 C16 176.7(4) . . . . no C19 C14 C15 C16 -0.9(7) . . . . no C14 C15 C16 C17 1.4(8) . . . . no C15 C16 C17 C18 -0.6(9) . . . . no C16 C17 C18 C19 -0.7(9) . . . . no C17 C18 C19 C14 1.2(8) . . . . no N2 C20 C21 C26 -4.2(6) . . . . no N2 C20 C21 C22 173.4(4) . . . . no C21 C20 C25 C24 0.2(6) . . . . no C25 C20 C21 C22 -0.4(6) . . . . no N2 C20 C25 C29 5.1(6) . . . . no C25 C20 C21 C26 -177.9(4) . . . . no N2 C20 C25 C24 -173.6(4) . . . . no C21 C20 C25 C29 178.9(4) . . . . no C26 C21 C22 C23 178.2(5) . . . . no C20 C21 C26 C27 112.6(5) . . . . no C20 C21 C22 C23 0.6(7) . . . . no C22 C21 C26 C28 59.3(5) . . . . no C22 C21 C26 C27 -64.9(5) . . . . no C20 C21 C26 C28 -123.2(4) . . . . no C21 C22 C23 C24 -0.7(8) . . . . no C22 C23 C24 C25 0.5(8) . . . . no C23 C24 C25 C20 -0.3(7) . . . . no C23 C24 C25 C29 -178.9(5) . . . . no C20 C25 C29 C30 -104.1(5) . . . . no C24 C25 C29 C30 74.5(5) . . . . no C20 C25 C29 C31 132.1(5) . . . . no C24 C25 C29 C31 -49.3(6) . . . . no O1 C32 C33 C34 17.3(7) . . . . no C32 C33 C34 C35 -31.0(7) . . . . no C33 C34 C35 O1 34.2(6) . . . . no O4 C44 C45 C46 -31.7(5) . . . . no C44 C45 C46 C47 35.6(4) . . . . no C45 C46 C47 O4 -27.5(5) . . . . no O33 C403 C413 C423 16.8(10) . . . . no C403 C413 C423 C433 -0.5(11) . . . . no C413 C423 C433 O33 -16.0(12) . . . . 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 C32 3.966(6) . . no Fe C105 4.005(11) . . no Fe C423 3.941(9) . 2_566 no Fe C106 3.852(14) . . no Fe H105 3.2400 . . no Fe H26 3.3600 . . no Fe H32' 3.2800 . . no Fe H106 2.8700 . . no Fe H433 3.3500 . . no Fe H423' 3.2700 . 2_566 no Cl1 O22 3.395(6) . . no Cl1 C392 3.647(13) . . no Cl1 Li 2.329(11) . . no Cl1 O21 3.371(8) . . no Cl1 C391 3.481(10) . . no Cl2 C116 3.606(12) . . no Cl2 C433 3.618(14) . . no Cl1 H392 3.0000 . . no Cl1 H44' 3.0000 . 2_566 no Cl1 H391 2.8700 . . no Cl2 H403' 2.9700 . . no Cl2 H105 2.9700 . . no Cl2 H433 2.9000 . . no Cl2 H45 3.0700 . . no Cl2 H116' 3.0600 . . no Cl2 H414' 2.8300 . . no Cl2 H106 2.9600 . . no Cl2 H424 3.0100 . 2_566 no O1 O22 3.011(7) . . no O1 C403 3.273(10) . . no O1 O34 2.884(8) . . no O4 C372 3.196(10) . 2_566 no O4 C16 3.383(6) . 1_556 no O4 C362 3.218(9) . 2_566 no O21 Cl1 3.371(8) . . no O22 O1 3.011(7) . . no O22 Cl1 3.395(6) . . no O34 C35 3.388(9) . . no O34 O1 2.884(8) . . no O1 H403' 2.8100 . . no O4 H362' 2.4700 . 2_566 no O4 H371 2.5700 . 2_566 no O4 H382' 2.8300 . 2_566 no O4 H372' 2.6500 . 2_566 no O4 H16 2.5200 . 1_556 no O34 H35 2.9100 . . no N1 C126 3.252(12) . . no N1 N2 2.208(4) . . no N2 N1 2.208(4) . . no N1 H106 2.1100 . . no N1 H19 2.8900 . . no N1 H105 2.5800 . . no N1 H126" 2.7300 . . no N1 H7 2.5000 . . no N2 H26 2.4300 . . no N2 H29 2.4300 . . no N2 H15 2.8600 . . no C1 C19 3.107(6) . . no C2 C14 3.373(6) . . no C2 C19 3.561(6) . . no C4 C391 3.530(13) . 2_665 no C7 C14 3.397(6) . . no C7 C13 3.241(6) . . no C9 C15 3.519(6) . . no C13 C7 3.241(6) . . no C13 C26 3.246(6) . . no C14 C7 3.397(6) . . no C14 C2 3.373(6) . . no C14 C21 3.524(6) . . no C15 C20 3.166(6) . . no C15 C25 3.535(6) . . no C15 C9 3.519(6) . . no C16 C371 3.468(12) . 1_545 no C16 O4 3.383(6) . 1_554 no C17 C18 3.566(8) . 2_655 no C18 C17 3.566(8) . 2_655 no C19 C1 3.107(6) . . no C19 C2 3.561(6) . . no C20 C15 3.166(6) . . no C21 C14 3.524(6) . . no C22 C362 3.418(9) . 1_545 no C22 C372 3.443(10) . 1_545 no C23 C372 3.349(10) . 1_545 no C25 C15 3.535(6) . . no C26 C13 3.246(6) . . no C27 C434 3.569(11) . 2_566 no C30 C423 3.582(10) . 2_566 no C30 C413 3.567(10) . 2_566 no C31 C391 3.499(13) . 2_565 no C32 Fe 3.966(6) . . no C1 H19 2.7800 . . no C1 H126" 2.8900 . . no C3 H391' 2.8800 . 2_665 no C3 H8" 2.8600 . . no C3 H17 3.0300 . 2_655 no C3 H9 2.7600 . . no C4 H391' 2.6500 . 2_665 no C5 H115 2.4500 . . no C5 H115" 2.6500 . . no C5 H126' 3.0700 . . no C5 H24 3.0800 . 1_655 no C105 Fe 4.005(11) . . no C5 H125" 3.0800 . . no C6 H19 3.0200 . . no C106 Fe 3.852(14) . . no C8 H3 3.0500 . . no C9 H3 2.8000 . . no C13 H126" 3.0400 . . no C13 H26 2.4900 . . no C13 H7 2.4900 . . no C14 H9" 3.0700 . . no C14 H7 2.8200 . . no C14 H26 3.0500 . . no C15 H9" 2.8500 . . no C15 H7 3.0300 . . no C16 H382 3.0300 . 1_545 no C116 Cl2 3.606(12) . . no C16 H371' 2.8600 . 1_545 no C16 H9" 3.0000 . . no C16 H361 2.9300 . 1_545 no C16 H381' 3.0100 . 1_545 no C17 H392' 2.8000 . 1_545 no C17 H361 3.0300 . 1_545 no C19 H126" 2.8700 . . no C19 H28" 3.0500 . . no C20 H15 2.8400 . . no C20 H423' 2.8100 . 2_566 no C22 H372 2.9900 . 1_545 no C22 H27" 2.8400 . . no C22 H362 2.6500 . 1_545 no C22 H361' 2.9700 . 1_545 no C22 H28 2.8200 . . no C23 H413' 2.9800 . 2_566 no C23 H372 3.0400 . 1_545 no C23 H404' 3.0500 . 2_566 no C23 H372' 3.0100 . 1_545 no C23 H5 3.0600 . 1_455 no C24 H5 3.1000 . 1_455 no C24 H30 2.9400 . . no C24 H413' 2.7400 . 2_566 no C24 H31" 2.8100 . . no C25 H423' 3.0700 . 2_566 no C25 H15 2.8800 . . no C126 N1 3.252(12) . . no C27 H47 3.0000 . . no C27 H434' 2.8700 . 2_566 no C27 H22 2.9700 . . no C27 H125" 2.9400 . 2_656 no C28 H22 2.8600 . . no C28 H362 3.0700 . 1_545 no C29 H15 2.8900 . . no C31 H24 2.7800 . . no C31 H391 2.7200 . 2_565 no C31 H15 3.0300 . . no C33 H115" 2.8800 . . no C33 H413 3.0300 . 2_666 no C44 H362' 3.0100 . 2_566 no C47 H16 3.0700 . 1_556 no C115 H5 2.3600 . . no C115 H33 3.0400 . . no C116 H34 3.0600 . 2_666 no C116 H32' 3.0400 . . no C125 H27' 2.7400 . 2_656 no C125 H125' 3.0200 . 2_656 no C125 H5 3.0700 . . no C126 H19 2.7900 . . no C362 O4 3.218(9) . 2_566 no C362 C22 3.418(9) . 1_565 no C371 C371 3.504(14) . 2_575 no C371 C381 3.146(15) . 2_575 no C371 C16 3.468(12) . 1_565 no C372 O4 3.196(10) . 2_566 no C372 C23 3.349(10) . 1_565 no C372 C22 3.443(10) . 1_565 no C381 C381 3.475(15) . 2_575 no C381 C371 3.146(15) . 2_575 no C391 C31 3.499(13) . 2_565 no C391 C4 3.530(13) . 2_665 no C413 C30 3.567(10) . 2_566 no C423 Fe 3.941(9) . 2_566 no C423 C30 3.582(10) . 2_566 no C433 Cl2 3.618(14) . . no C434 C27 3.569(11) . 2_566 no C361 H28" 2.9700 . 1_565 no C371 H381 2.5400 . 2_575 no C381 H4 2.9700 . 2_665 no C381 H371' 2.8000 . 2_575 no C381 H371 2.8800 . 2_575 no C391 H4 2.7400 . 2_665 no C391 H31" 3.0600 . 2_565 no C423 H30" 2.8100 . 2_566 no C423 H433 3.0100 . 2_566 no C424 H27 2.9900 . 2_566 no C433 H423 3.0800 . 2_566 no C434 H27 2.9300 . 2_566 no Li H424' 3.3200 . . no H115' H125" 2.5200 . . no H115' H28' 2.4000 . 2_656 no H115" H33 2.1000 . . no H115" C33 2.8800 . . no H115" H5 2.4700 . . no H115" C5 2.6500 . . no H3 C9 2.8000 . . no H3 H8" 2.5600 . . no H3 H9 2.2500 . . no H3 C8 3.0500 . . no H3 H391' 2.4300 . 2_665 no H125' H125' 2.1700 . 2_656 no H125' C125 3.0200 . 2_656 no H4 H381' 2.5400 . 2_665 no H4 C391 2.7400 . 2_665 no H4 H391' 1.9700 . 2_665 no H4 C381 2.9700 . 2_665 no H4 H24 2.6000 . 1_655 no H125" C5 3.0800 . . no H125" H115' 2.5200 . . no H125" H115 1.8600 . . no H125" H27' 2.0200 . 2_656 no H125" C27 2.9400 . 2_656 no H5 C24 3.1000 . 1_655 no H5 C23 3.0600 . 1_655 no H5 H115 1.8200 . . no H5 C115 2.3600 . . no H5 C125 3.0700 . . no H5 H115" 2.4700 . . no H5 H23 2.4500 . 1_655 no H5 H24 2.5000 . 1_655 no H116' H34 2.4100 . 2_666 no H116' H32' 2.2700 . . no H116' Cl2 3.0600 . . no H7 C13 2.4900 . . no H7 C14 2.8200 . . no H7 N1 2.5000 . . no H7 C15 3.0300 . . no H126' C5 3.0700 . . no H8' H31" 2.5700 . 2_565 no H8' H9' 2.4800 . . no H8" H9 2.5800 . . no H8" C3 2.8600 . . no H8" H3 2.5600 . . no H126" N1 2.7300 . . no H126" C19 2.8700 . . no H126" C1 2.8900 . . no H126" C13 3.0400 . . no H126" H26 2.4800 . . no H126" H19 2.0400 . . no H9 H35' 2.5300 . 2_665 no H9 H3 2.2500 . . no H9 C3 2.7600 . . no H9 H8" 2.5800 . . no H9' H8' 2.4800 . . no H9' H44 2.5700 . 1_554 no H9" C14 3.0700 . . no H9" C15 2.8500 . . no H9" C16 3.0000 . . no H9" H18 2.5700 . 2_655 no H361' C22 2.9700 . 1_565 no H371' H381 1.9600 . 2_575 no H371' C16 2.8600 . 1_565 no H371' H16 2.5900 . 1_565 no H371' C381 2.8000 . 2_575 no H381' H16 2.4600 . 1_565 no H381' H371 2.5800 . 2_575 no H381' C16 3.0100 . 1_565 no H381' H4 2.5400 . 2_665 no H391' H4 1.9700 . 2_665 no H391' C3 2.8800 . 2_665 no H391' H3 2.4300 . 2_665 no H391' C4 2.6500 . 2_665 no H362' C44 3.0100 . 2_566 no H362' O4 2.4700 . 2_566 no H372' O4 2.6500 . 2_566 no H372' C23 3.0100 . 1_565 no H15 C29 2.8900 . . no H15 C20 2.8400 . . no H15 N2 2.8600 . . no H15 H31 2.3800 . . no H15 C31 3.0300 . . no H15 C25 2.8800 . . no H15 H29 2.5000 . . no H382' O4 2.8300 . 2_566 no H16 H371' 2.5900 . 1_545 no H16 O4 2.5200 . 1_554 no H16 C47 3.0700 . 1_554 no H16 H381' 2.4600 . 1_545 no H392' C17 2.8000 . 1_565 no H17 C3 3.0300 . 2_655 no H403' O1 2.8100 . . no H403' Cl2 2.9700 . . no H18 H9" 2.5700 . 2_655 no H413' C24 2.7400 . 2_566 no H413' C23 2.9800 . 2_566 no H19 C6 3.0200 . . no H19 H125 2.4200 . . no H19 C1 2.7800 . . no H19 N1 2.8900 . . no H19 H126" 2.0400 . . no H19 C126 2.7900 . . no H423' C20 2.8100 . 2_566 no H423' Fe 3.2700 . 2_566 no H423' C25 3.0700 . 2_566 no H433' H27 2.5600 . 2_566 no H433' H45 2.5300 . 2_566 no H404' H434' 2.0500 . . no H404' C23 3.0500 . 2_566 no H22 H27" 2.4600 . . no H22 C28 2.8600 . . no H22 C27 2.9700 . . no H22 H362 2.3000 . 1_545 no H22 H27" 2.5700 . 2_556 no H22 H28 2.3500 . . no H414' Cl2 2.8300 . . no H23 H5 2.4500 . 1_455 no H23 H115 2.4800 . 1_455 no H424' Li 3.3200 . . no H24 C31 2.7800 . . no H24 C5 3.0800 . 1_455 no H24 H4 2.6000 . 1_455 no H24 H5 2.5000 . 1_455 no H24 H31" 2.2700 . . no H434' H27" 2.4600 . 2_566 no H434' H404' 2.0500 . . no H434' C27 2.8700 . 2_566 no H434' H27 2.4200 . 2_566 no H26 N2 2.4300 . . no H26 C14 3.0500 . . no H26 H126" 2.4800 . . no H26 Fe 3.3600 . . no H26 C13 2.4900 . . no H27 H434' 2.4200 . 2_566 no H27 C424 2.9900 . 2_566 no H27 H424 2.3000 . 2_566 no H27 H433' 2.5600 . 2_566 no H27 C434 2.9300 . 2_566 no H27' H28' 2.5300 . . no H27' H125" 2.0200 . 2_656 no H27' H47 2.4900 . . no H27' C125 2.7400 . 2_656 no H27" H28 2.5200 . . no H27" H434' 2.4600 . 2_566 no H27" H22 2.4600 . . no H27" H22 2.5700 . 2_556 no H27" C22 2.8400 . . no H28 H362 2.4700 . 1_545 no H28 H27" 2.5200 . . no H28 H22 2.3500 . . no H28 C22 2.8200 . . no H28' H115' 2.4000 . 2_656 no H28' H27' 2.5300 . . no H28" C19 3.0500 . . no H28" H361 2.2800 . 1_545 no H28" C361 2.9700 . 1_545 no H29 N2 2.4300 . . no H29 H15 2.5000 . . no H30 C24 2.9400 . . no H30 H31" 2.5600 . . no H30' H31' 2.5700 . 2_565 no H30' H31' 2.5100 . . no H30" H414 2.5700 . 2_566 no H30" C423 2.8100 . 2_566 no H30" H423 2.4400 . 2_566 no H31 H15 2.3800 . . no H31 H391 2.3900 . 2_565 no H31 H381 2.5500 . 2_565 no H31' H30' 2.5100 . . no H31' H30' 2.5700 . 2_565 no H31" C24 2.8100 . . no H31" H391 2.4500 . 2_565 no H31" C391 3.0600 . 2_565 no H31" H24 2.2700 . . no H31" H8' 2.5700 . 2_565 no H31" H30 2.5600 . . no H32' C116 3.0400 . . no H32' H116' 2.2700 . . no H32' Fe 3.2800 . . no H33 H413 2.5800 . 2_666 no H33 H115" 2.1000 . . no H33 C115 3.0400 . . no H34 C116 3.0600 . 2_666 no H34 H116' 2.4100 . 2_666 no H34' H45' 2.5900 . 2_666 no H35 O34 2.9100 . . no H35 H403 2.4800 . . no H35' H9 2.5300 . 2_665 no H44 H9' 2.5700 . 1_556 no H44' Cl1 3.0000 . 2_566 no H45 H433' 2.5300 . 2_566 no H45 Cl2 3.0700 . . no H45' H34' 2.5900 . 2_666 no H47 C27 3.0000 . . no H47 H27' 2.4900 . . no H105 Cl2 2.9700 . . no H105 Fe 3.2400 . . no H105 N1 2.5800 . . no H106 Fe 2.8700 . . no H106 Cl2 2.9600 . . no H106 N1 2.1100 . . no H115 C5 2.4500 . . no H115 H125" 1.8600 . . no H115 H5 1.8200 . . no H115 H23 2.4800 . 1_655 no H116 H126 1.8200 . . no H125 H19 2.4200 . . no H126 H126 2.5600 . 2_656 no H126 H116 1.8200 . . no H361 C16 2.9300 . 1_565 no H361 H28" 2.2800 . 1_565 no H361 C17 3.0300 . 1_565 no H362 H22 2.3000 . 1_565 no H362 H28 2.4700 . 1_565 no H362 C28 3.0700 . 1_565 no H362 C22 2.6500 . 1_565 no H371 H381' 2.5800 . 2_575 no H371 H381 2.4900 . 2_575 no H371 C381 2.8800 . 2_575 no H371 O4 2.5700 . 2_566 no H372 C22 2.9900 . 1_565 no H372 C23 3.0400 . 1_565 no H381 H31 2.5500 . 2_565 no H381 H371' 1.9600 . 2_575 no H381 H371 2.4900 . 2_575 no H381 C371 2.5400 . 2_575 no H382 C16 3.0300 . 1_565 no H391 H31" 2.4500 . 2_565 no H391 Cl1 2.8700 . . no H391 H31 2.3900 . 2_565 no H391 C31 2.7200 . 2_565 no H392 Cl1 3.0000 . . no H403 H35 2.4800 . . no H413 H33 2.5800 . 2_666 no H413 C33 3.0300 . 2_666 no H414 H30" 2.5700 . 2_566 no H423 H433 2.3700 . 2_566 no H423 H30" 2.4400 . 2_566 no H423 C433 3.0800 . 2_566 no H424 Cl2 3.0100 . 2_566 no H424 H27 2.3000 . 2_566 no H433 C423 3.0100 . 2_566 no H433 H423 2.3700 . 2_566 no H433 Fe 3.3500 . . no H433 Cl2 2.9000 . . 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) # C7 H7 N1 1.0000 2.5000 2.975(5) 109.00 . yes C362 H362' O4 0.9900 2.4700 3.218(9) 132.00 2_566 yes C16 H16 O4 0.9500 2.5200 3.383(6) 152.00 1_554 yes C26 H26 N2 1.0000 2.4300 2.925(5) 110.00 . yes C29 H29 N2 1.0000 2.4300 2.895(6) 108.00 . yes #=============================================================================== data_c94h126f _database_code_depnum_ccdc_archive 'CCDC 610250' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H110 Fe2 Li2 N4 O12, 2(C4 H8 O)' _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 'C94 H126 Fe2 Li2 N4 O14' _chemical_formula_weight 1661.63 _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 O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 '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' _symmetry_Int_Tables_number 14 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 21.5290(1) _cell_length_b 10.7289(5) _cell_length_c 38.956(2) _cell_angle_alpha 90 _cell_angle_beta 91.712(1) _cell_angle_gamma 90 _cell_volume 8994.1(8) _cell_formula_units_Z 4 _cell_measurement_temperature 110(1) _cell_measurement_reflns_used 5108 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 24.43 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 5108 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description fragment _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.227 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3552 _exptl_absorpt_coefficient_mu 0.386 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.8768 _exptl_absorpt_correction_T_max 0.9444 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(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; CCD area detector ; _diffrn_measurement_method '\f and \w 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 63345 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0524 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 45 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 25.03 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.999 _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 15868 _reflns_number_gt 11475 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART, Version 5.624, (Bruker, 2001)' _computing_cell_refinement 'SAINTPLUS, Version 6.02A, (Bruker, 2000)' _computing_data_reduction 'XPREP, Version 5.1/NT, (Bruker, 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^)+(0.0795P)^2^+15.4628P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 15868 _refine_ls_number_parameters 1041 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0962 _refine_ls_R_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.1841 _refine_ls_wR_factor_gt 0.1672 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.864 _refine_diff_density_min -0.748 _refine_diff_density_rms 0.073 _vrn_publ_code_void_volume 0.0 _vrn_publ_code_meas_time 13.0 #=============================================================================== # 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 0.27245(2) 0.40261(5) 0.16671(1) 1.000 0.0295(2) . . O11 O Uani 0.16089(11) 0.2857(3) 0.19288(6) 1.000 0.0325(8) . . O12 O Uani 0.20803(16) 0.6209(3) 0.19311(10) 1.000 0.0729(14) . . O13 O Uani 0.39594(14) 0.5191(3) 0.16111(8) 1.000 0.0609(13) . . O14 O Uani 0.31772(13) 0.2618(3) 0.22613(7) 1.000 0.0565(13) . . N11 N Uani 0.25952(12) 0.3643(3) 0.11686(7) 1.000 0.0237(8) . . N12 N Uani 0.17415(12) 0.2657(3) 0.13577(6) 1.000 0.0222(8) . . C11 C Uani 0.30385(15) 0.3972(3) 0.09095(8) 1.000 0.0247(10) . . C12 C Uani 0.35195(16) 0.3133(3) 0.08366(9) 1.000 0.0282(11) . . C13 C Uani 0.39598(17) 0.3498(4) 0.05966(9) 1.000 0.0355(11) . . C14 C Uani 0.39275(18) 0.4652(4) 0.04392(10) 1.000 0.0395(14) . . C15 C Uani 0.34585(17) 0.5463(4) 0.05173(10) 1.000 0.0366(12) . . C16 C Uani 0.30035(16) 0.5152(3) 0.07534(9) 1.000 0.0299(11) . . C17 C Uani 0.35958(16) 0.1880(4) 0.10104(9) 1.000 0.0327(11) . . C18 C Uani 0.42153(18) 0.1837(4) 0.12180(11) 1.000 0.0464(14) . . C19 C Uani 0.3566(2) 0.0800(4) 0.07512(11) 1.000 0.0439(12) . . C110 C Uani 0.25216(17) 0.6134(4) 0.08381(10) 1.000 0.0356(12) . . C111 C Uani 0.2201(2) 0.6712(4) 0.05172(11) 1.000 0.0471(17) . . C112 C Uani 0.2817(2) 0.7168(4) 0.10552(11) 1.000 0.0472(17) . . C113 C Uani 0.21103(15) 0.2977(3) 0.10864(8) 1.000 0.0233(10) . . C114 C Uani 0.19525(15) 0.2444(3) 0.07407(8) 1.000 0.0248(10) . . C115 C Uani 0.18952(18) 0.1157(4) 0.07032(10) 1.000 0.0362(12) . . C116 C Uani 0.17604(19) 0.0635(4) 0.03847(11) 1.000 0.0468(16) . . C117 C Uani 0.1678(2) 0.1384(5) 0.01016(11) 1.000 0.0556(18) . . C118 C Uani 0.1734(2) 0.2653(5) 0.01326(10) 1.000 0.0518(16) . . C119 C Uani 0.18681(17) 0.3195(4) 0.04534(9) 1.000 0.0377(14) . . C120 C Uani 0.10841(15) 0.2378(3) 0.13079(8) 1.000 0.0232(10) . . C121 C Uani 0.06817(15) 0.3386(3) 0.12287(8) 1.000 0.0258(11) . . C122 C Uani 0.00477(16) 0.3132(4) 0.11923(9) 1.000 0.0330(11) . . C123 C Uani -0.01848(17) 0.1950(4) 0.12392(9) 1.000 0.0361(11) . . C124 C Uani 0.02137(18) 0.0989(4) 0.13249(10) 1.000 0.0369(12) . . C125 C Uani 0.08559(16) 0.1172(3) 0.13630(9) 1.000 0.0279(11) . . C126 C Uani 0.09086(17) 0.4729(3) 0.12107(10) 1.000 0.0326(11) . . C127 C Uani 0.0705(2) 0.5377(4) 0.08803(12) 1.000 0.0497(16) . . C128 C Uani 0.06825(19) 0.5455(4) 0.15267(11) 1.000 0.0445(14) . . C129 C Uani 0.12625(19) 0.0091(3) 0.14840(11) 1.000 0.0404(14) . . C130 C Uani 0.1137(2) -0.0197(5) 0.18637(13) 1.000 0.0656(19) . . C131 C Uani 0.1162(2) -0.1069(4) 0.12617(15) 1.000 0.0625(18) . . C132 C Uani 0.19597(16) 0.3101(3) 0.16896(8) 1.000 0.0280(11) . . C133 C Uani 0.23302(19) 0.5367(4) 0.18101(11) 1.000 0.0457(16) . . C134 C Uani 0.34741(19) 0.4735(4) 0.16210(9) 1.000 0.0421(14) . . C135 C Uani 0.30036(17) 0.3153(4) 0.20100(10) 1.000 0.0396(14) . . Li11 Li Uani 0.1504(3) 0.2827(12) 0.23932(18) 1.000 0.075(4) . . H13 H Uiso 0.42851 0.29406 0.05416 1.000 0.0426 . . H14 H Uiso 0.42286 0.48834 0.02776 1.000 0.0473 . . H15 H Uiso 0.34417 0.62557 0.04087 1.000 0.0436 . . H17 H Uiso 0.32497 0.17726 0.11734 1.000 0.0392 . . H18 H Uiso 0.45607 0.19482 0.10626 1.000 0.0696 . . H18' H Uiso 0.42562 0.10293 0.13341 1.000 0.0696 . . H18" H Uiso 0.42232 0.25055 0.13894 1.000 0.0696 . . H19 H Uiso 0.31749 0.08462 0.06162 1.000 0.0655 . . H19' H Uiso 0.35868 0.00049 0.08746 1.000 0.0655 . . H19" H Uiso 0.39164 0.08614 0.05973 1.000 0.0655 . . H110 H Uiso 0.21950 0.57253 0.09765 1.000 0.0424 . . H111 H Uiso 0.25062 0.71813 0.03877 1.000 0.0709 . . H111' H Uiso 0.18692 0.72741 0.05876 1.000 0.0709 . . H111" H Uiso 0.20229 0.60479 0.03721 1.000 0.0709 . . H112 H Uiso 0.30116 0.68082 0.12632 1.000 0.0710 . . H112' H Uiso 0.24965 0.77657 0.11195 1.000 0.0710 . . H112" H Uiso 0.31329 0.75953 0.09227 1.000 0.0710 . . H115 H Uiso 0.19493 0.06323 0.08982 1.000 0.0437 . . H116 H Uiso 0.17251 -0.02436 0.03620 1.000 0.0560 . . H117 H Uiso 0.15807 0.10235 -0.01162 1.000 0.0669 . . H118 H Uiso 0.16827 0.31677 -0.00647 1.000 0.0622 . . H119 H Uiso 0.19008 0.40744 0.04742 1.000 0.0448 . . H122 H Uiso -0.02306 0.37908 0.11337 1.000 0.0395 . . H123 H Uiso -0.06184 0.17995 0.12125 1.000 0.0432 . . H124 H Uiso 0.00485 0.01786 0.13591 1.000 0.0440 . . H126 H Uiso 0.13732 0.47181 0.12224 1.000 0.0391 . . H127 H Uiso 0.08366 0.48840 0.06836 1.000 0.0740 . . H127' H Uiso 0.08944 0.62061 0.08721 1.000 0.0740 . . H127" H Uiso 0.02511 0.54587 0.08717 1.000 0.0740 . . H128 H Uiso 0.02274 0.54852 0.15200 1.000 0.0666 . . H128' H Uiso 0.08482 0.63058 0.15229 1.000 0.0666 . . H128" H Uiso 0.08288 0.50348 0.17373 1.000 0.0666 . . H129 H Uiso 0.17068 0.03510 0.14679 1.000 0.0486 . . H130 H Uiso 0.12455 0.05307 0.20051 1.000 0.0983 . . H130' H Uiso 0.13899 -0.09114 0.19393 1.000 0.0983 . . H130" H Uiso 0.06960 -0.03945 0.18879 1.000 0.0983 . . H131 H Uiso 0.07492 -0.14164 0.13017 1.000 0.0932 . . H131' H Uiso 0.14800 -0.16916 0.13218 1.000 0.0932 . . H131" H Uiso 0.11917 -0.08438 0.10190 1.000 0.0932 . . O21 O Uani 0.17036(19) 0.4207(6) 0.26884(10) 1.000 0.104(2) . . C21 C Uani 0.2168(3) 0.5356(6) 0.31268(16) 1.000 0.084(3) . . C22 C Uani 0.2309(3) 0.4502(10) 0.2843(2) 1.000 0.146(4) . . C23 C Uani 0.1374(4) 0.5282(12) 0.2706(2) 1.000 0.155(5) . . C24 C Uani 0.1678(4) 0.6100(9) 0.2990(3) 1.000 0.190(6) . . H21 H Uiso 0.20345 0.48892 0.33311 1.000 0.1004 . . H21' H Uiso 0.25337 0.58730 0.31917 1.000 0.1004 . . H22 H Uiso 0.25781 0.49113 0.26749 1.000 0.1750 . . H22' H Uiso 0.25190 0.37394 0.29306 1.000 0.1750 . . H23 H Uiso 0.09371 0.50984 0.27617 1.000 0.1860 . . H23' H Uiso 0.13760 0.57228 0.24832 1.000 0.1860 . . H24 H Uiso 0.18403 0.68843 0.28929 1.000 0.2281 . . H24' H Uiso 0.13774 0.63060 0.31687 1.000 0.2281 . . O31 O Uani 0.06148(17) 0.2500(8) 0.24196(9) 1.000 0.177(4) . . C31 C Uani 0.0294(3) 0.1891(13) 0.26999(14) 1.000 0.174(6) . . C32 C Uani -0.0236(5) 0.2404(10) 0.2715(3) 1.000 0.189(6) . . C33A C Uani -0.0334(4) 0.3155(9) 0.2433(2) 0.695(10) 0.082(4) . . C33B C Uani -0.0282(6) 0.2070(14) 0.2205(3) 0.305(10) 0.043(5) . . C34 C Uani 0.01691(2) 0.28219(5) 0.21647(1) 1.000 0.074(2) . . H31 H Uiso 0.02484 0.09876 0.26539 1.000 0.2085 . . H31' H Uiso 0.05308 0.20015 0.29195 1.000 0.2085 . . H321 H Uiso -0.02565 0.29077 0.29271 1.000 0.2269 . . H321' H Uiso -0.05631 0.17567 0.27211 1.000 0.2269 . . H331 H Uiso -0.02983 0.40422 0.25000 0.695(10) 0.0983 . . H331' H Uiso -0.07559 0.30122 0.23323 0.695(10) 0.0983 . . H332 H Uiso -0.01852 0.11972 0.21430 0.305(10) 0.0508 . . H332' H Uiso -0.06761 0.23450 0.20913 0.305(10) 0.0508 . . H341 H Uiso 0.00473 0.21124 0.20148 1.000 0.0887 . . H341' H Uiso 0.02935 0.35456 0.20248 1.000 0.0887 . . Fe41 Fe Uani 0.23534(2) 0.03236(5) 0.32826(1) 1.000 0.0320(2) . . O41 O Uani 0.34851(2) 0.14443(5) 0.30198(1) 1.000 0.0376(9) . . O42 O Uani 0.30414(2) -0.19213(5) 0.30949(1) 1.000 0.0579(12) . . O43 O Uani 0.11141(2) -0.08224(5) 0.33423(1) 1.000 0.0523(10) . . O44 O Uani 0.19212(2) 0.14959(5) 0.26494(1) 1.000 0.0769(16) . . N41 N Uani 0.24265(2) 0.09100(5) 0.37684(1) 1.000 0.0268(9) . . N42 N Uani 0.32952(2) 0.18421(5) 0.35779(1) 1.000 0.0272(9) . . C41 C Uani 0.19508(2) 0.07030(5) 0.40168(1) 1.000 0.0278(10) . . C42 C Uani 0.14808(2) 0.15966(5) 0.40501(1) 1.000 0.0340(11) . . C43 C Uani 0.10110(2) 0.13524(5) 0.42761(1) 1.000 0.0442(16) . . C44 C Uani 0.09990(19) 0.0255(5) 0.44619(11) 1.000 0.0493(14) . . C45 C Uani 0.14603(18) -0.0629(4) 0.44254(10) 1.000 0.0418(14) . . C46 C Uani 0.19480(16) -0.0433(4) 0.42003(9) 1.000 0.0327(11) . . C47 C Uani 0.14555(18) 0.2796(4) 0.38387(10) 1.000 0.0398(14) . . C48 C Uani 0.0923(2) 0.2741(5) 0.35669(13) 1.000 0.0642(17) . . C49 C Uani 0.1389(2) 0.3967(4) 0.40601(12) 1.000 0.0533(17) . . C410 C Uani 0.24339(18) -0.1440(4) 0.41599(10) 1.000 0.0383(12) . . C411 C Uani 0.2721(2) -0.1866(5) 0.45071(12) 1.000 0.0566(17) . . C412 C Uani 0.2166(2) -0.2572(4) 0.39686(11) 1.000 0.0463(16) . . C413 C Uani 0.28991(15) 0.1625(3) 0.38435(8) 1.000 0.0263(11) . . C414 C Uani 0.30109(15) 0.2300(4) 0.41739(8) 1.000 0.0283(11) . . C415 C Uani 0.30241(18) 0.3595(4) 0.41725(10) 1.000 0.0394(12) . . C416 C Uani 0.3109(2) 0.4245(5) 0.44798(11) 1.000 0.0511(17) . . C417 C Uani 0.3178(2) 0.3618(5) 0.47845(11) 1.000 0.0517(18) . . C418 C Uani 0.31592(19) 0.2340(5) 0.47901(10) 1.000 0.0491(16) . . C419 C Uani 0.30773(17) 0.1662(4) 0.44842(9) 1.000 0.0381(14) . . C420 C Uani 0.39437(15) 0.2175(4) 0.36457(8) 1.000 0.0292(10) . . C421 C Uani 0.43438(16) 0.1237(4) 0.37770(9) 1.000 0.0324(11) . . C422 C Uani 0.49689(17) 0.1540(4) 0.38379(10) 1.000 0.0378(14) . . C423 C Uani 0.51895(18) 0.2706(4) 0.37646(10) 1.000 0.0433(14) . . C424 C Uani 0.47967(18) 0.3610(4) 0.36294(10) 1.000 0.0427(14) . . C425 C Uani 0.41621(17) 0.3368(4) 0.35655(9) 1.000 0.0357(12) . . C426 C Uani 0.41309(18) -0.0094(4) 0.38282(11) 1.000 0.0447(16) . . C427 C Uani 0.4322(2) -0.0631(5) 0.41775(14) 1.000 0.069(2) . . C428 C Uani 0.4377(2) -0.0905(4) 0.35341(15) 1.000 0.0622(19) . . C429 C Uani 0.37600(19) 0.4379(4) 0.34036(11) 1.000 0.0450(16) . . C430 C Uani 0.3922(2) 0.4566(5) 0.30251(12) 1.000 0.0596(17) . . C431 C Uani 0.3822(2) 0.5613(4) 0.36019(14) 1.000 0.0622(19) . . C432 C Uani 0.31138(16) 0.1274(4) 0.32546(9) 1.000 0.0307(11) . . C433 C Uani 0.27734(18) -0.1042(4) 0.31882(10) 1.000 0.0409(14) . . C434 C Uani 0.16055(18) -0.0391(4) 0.33301(9) 1.000 0.0391(14) . . C435 C Uani 0.20874(17) 0.1055(5) 0.29138(10) 1.000 0.0490(16) . . Li42 Li Uani 0.3633(3) 0.1364(7) 0.25546(16) 1.000 0.043(2) . . H43 H Uiso 0.06909 0.19503 0.43039 1.000 0.0534 . . H44 H Uiso 0.06724 0.01079 0.46155 1.000 0.0589 . . H45 H Uiso 0.14467 -0.13789 0.45546 1.000 0.0505 . . H47 H Uiso 0.18546 0.28654 0.37152 1.000 0.0475 . . H48 H Uiso 0.09671 0.19909 0.34262 1.000 0.0963 . . H48' H Uiso 0.09386 0.34812 0.34200 1.000 0.0963 . . H48" H Uiso 0.05239 0.27166 0.36813 1.000 0.0963 . . H49 H Uiso 0.09915 0.39412 0.41758 1.000 0.0804 . . H49' H Uiso 0.14037 0.47084 0.39138 1.000 0.0804 . . H49" H Uiso 0.17303 0.39985 0.42322 1.000 0.0804 . . H410 H Uiso 0.27749 -0.10885 0.40205 1.000 0.0456 . . H411 H Uiso 0.28711 -0.11374 0.46366 1.000 0.0847 . . H411' H Uiso 0.30682 -0.24324 0.44674 1.000 0.0847 . . H411" H Uiso 0.24048 -0.22988 0.46385 1.000 0.0847 . . H412 H Uiso 0.18384 -0.29496 0.41040 1.000 0.0696 . . H412' H Uiso 0.24959 -0.31835 0.39341 1.000 0.0696 . . H412" H Uiso 0.19901 -0.23082 0.37452 1.000 0.0696 . . H415 H Uiso 0.29751 0.40364 0.39621 1.000 0.0471 . . H416 H Uiso 0.31194 0.51298 0.44778 1.000 0.0614 . . H417 H Uiso 0.32394 0.40692 0.49926 1.000 0.0620 . . H418 H Uiso 0.32018 0.19107 0.50028 1.000 0.0591 . . H419 H Uiso 0.30673 0.07770 0.44886 1.000 0.0459 . . H422 H Uiso 0.52449 0.09286 0.39313 1.000 0.0451 . . H423 H Uiso 0.56161 0.28932 0.38073 1.000 0.0516 . . H424 H Uiso 0.49586 0.44105 0.35785 1.000 0.0513 . . H426 H Uiso 0.36666 -0.01026 0.38092 1.000 0.0532 . . H427 H Uiso 0.47749 -0.07114 0.41941 1.000 0.1028 . . H427' H Uiso 0.41309 -0.14537 0.42043 1.000 0.1028 . . H427" H Uiso 0.41815 -0.00743 0.43590 1.000 0.1028 . . H428 H Uiso 0.42353 -0.05577 0.33127 1.000 0.0932 . . H428' H Uiso 0.42201 -0.17578 0.35563 1.000 0.0932 . . H428" H Uiso 0.48325 -0.09145 0.35469 1.000 0.0932 . . H429 H Uiso 0.33170 0.41019 0.34109 1.000 0.0538 . . H430 H Uiso 0.43563 0.48313 0.30117 1.000 0.0894 . . H430' H Uiso 0.36504 0.52066 0.29224 1.000 0.0894 . . H430" H Uiso 0.38629 0.37802 0.29002 1.000 0.0894 . . H431 H Uiso 0.37655 0.54588 0.38470 1.000 0.0935 . . H431' H Uiso 0.35046 0.61991 0.35165 1.000 0.0935 . . H431" H Uiso 0.42356 0.59665 0.35688 1.000 0.0935 . . O51 O Uani 0.45067(12) 0.1762(3) 0.25106(7) 1.000 0.0522(12) . . C51 C Uani 0.4816(2) 0.2483(6) 0.22572(12) 1.000 0.068(2) . . C52 C Uani 0.5432(2) 0.2809(7) 0.23962(15) 1.000 0.086(3) . . C53 C Uani 0.5561(2) 0.1886(6) 0.26813(12) 1.000 0.072(2) . . C54 C Uani 0.49361(18) 0.1535(5) 0.27976(10) 1.000 0.0495(14) . . H51 H Uiso 0.45760 0.32476 0.22027 1.000 0.0810 . . H51' H Uiso 0.48541 0.19919 0.20436 1.000 0.0810 . . H52 H Uiso 0.54352 0.36720 0.24863 1.000 0.1027 . . H52' H Uiso 0.57466 0.27392 0.22172 1.000 0.1027 . . H53 H Uiso 0.57854 0.11487 0.25956 1.000 0.0859 . . H53' H Uiso 0.58109 0.22716 0.28704 1.000 0.0859 . . H54 H Uiso 0.49280 0.06446 0.28642 1.000 0.0595 . . H54' H Uiso 0.48226 0.20444 0.29981 1.000 0.0595 . . O61 O Uani 0.35101(14) -0.0137(3) 0.22794(7) 1.000 0.0579(13) . . C61 C Uani 0.2952(2) -0.0870(6) 0.22554(12) 1.000 0.071(2) . . C62 C Uani 0.2812(3) -0.1001(8) 0.18959(14) 1.000 0.096(3) . . C63 C Uani 0.3759(3) -0.0017(6) 0.19399(12) 1.000 0.072(2) . . C64 C Uani 0.3294(3) -0.0651(8) 0.17062(14) 1.000 0.125(3) . . H61 H Uiso 0.30181 -0.16958 0.23636 1.000 0.0857 . . H61' H Uiso 0.26080 -0.04424 0.23709 1.000 0.0857 . . H62 H Uiso 0.27071 -0.18812 0.18448 1.000 0.1143 . . H62' H Uiso 0.24449 -0.04846 0.18329 1.000 0.1143 . . H63 H Uiso 0.41698 -0.04261 0.19291 1.000 0.0864 . . H63' H Uiso 0.38035 0.08719 0.18766 1.000 0.0864 . . H64 H Uiso 0.31510 -0.00738 0.15220 1.000 0.1503 . . H64' H Uiso 0.34838 -0.13890 0.15985 1.000 0.1503 . . O71 O Uani 0.09607(19) 0.6747(4) 0.49211(10) 1.000 0.0869(17) . . C71 C Uani 0.0560(3) 0.7390(8) 0.51314(16) 1.000 0.112(4) . . C72 C Uani -0.0025(3) 0.7504(8) 0.4956(3) 1.000 0.133(4) . . C73 C Uani -0.0033(3) 0.6682(10) 0.46787(15) 1.000 0.125(4) . . C74 C Uani 0.0597(3) 0.6252(6) 0.46472(15) 1.000 0.078(2) . . H71 H Uiso 0.07301 0.82271 0.51853 1.000 0.1344 . . H71' H Uiso 0.05118 0.69326 0.53497 1.000 0.1344 . . H72 H Uiso -0.03642 0.72969 0.51128 1.000 0.1601 . . H72' H Uiso -0.00867 0.83699 0.48741 1.000 0.1601 . . H73 H Uiso -0.01764 0.71126 0.44660 1.000 0.1503 . . H73' H Uiso -0.03143 0.59728 0.47210 1.000 0.1503 . . H74 H Uiso 0.06085 0.53294 0.46546 1.000 0.0934 . . H74' H Uiso 0.07619 0.65279 0.44253 1.000 0.0934 . . O81 O Uani 0.5114(3) 0.8393(5) -0.01677(15) 1.000 0.123(3) . . C81 C Uani 0.4533(2) 0.8116(6) 0.03197(14) 1.000 0.072(2) . . C82 C Uani 0.4106(3) 0.8242(7) 0.00175(15) 1.000 0.092(3) . . C83 C Uani 0.4491(3) 0.8765(7) -0.02508(17) 1.000 0.093(3) . . C84 C Uani 0.5101(3) 0.7689(7) 0.0163(2) 1.000 0.110(3) . . H81 H Uiso 0.45970 0.89239 0.04382 1.000 0.0867 . . H81' H Uiso 0.43783 0.74959 0.04848 1.000 0.0867 . . H82 H Uiso 0.39359 0.74207 -0.00530 1.000 0.1105 . . H82' H Uiso 0.37572 0.88074 0.00681 1.000 0.1105 . . H83 H Uiso 0.43574 0.84389 -0.04790 1.000 0.1115 . . H83' H Uiso 0.44572 0.96854 -0.02546 1.000 0.1115 . . H84 H Uiso 0.50875 0.67789 0.01212 1.000 0.1318 . . H84' H Uiso 0.54701 0.78857 0.03108 1.000 0.1318 . . 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 0.0221(3) 0.0452(3) 0.0211(3) -0.0028(2) -0.0016(2) -0.0026(2) Fe41 0.0222(3) 0.0542(4) 0.0196(3) -0.0048(2) 0.0008(2) -0.0084(3) O11 0.0267(13) 0.0513(17) 0.0196(12) 0.0023(11) 0.0025(10) -0.0019(12) O12 0.064(2) 0.057(2) 0.098(3) -0.035(2) 0.006(2) 0.0051(18) O13 0.0382(18) 0.094(3) 0.0505(19) -0.0057(18) 0.0011(14) -0.0311(18) O14 0.0359(16) 0.102(3) 0.0312(16) 0.0182(16) -0.0076(13) -0.0017(17) O21 0.067(3) 0.193(5) 0.051(2) -0.049(3) -0.0158(19) 0.034(3) O31 0.034(2) 0.468(11) 0.0280(19) 0.012(4) -0.0003(16) -0.029(4) O41 0.0270(14) 0.0656(19) 0.0205(12) 0.0021(12) 0.0037(11) -0.0086(13) O42 0.055(2) 0.064(2) 0.055(2) -0.0206(17) 0.0050(16) -0.0004(17) O43 0.0329(16) 0.079(2) 0.0453(17) -0.0123(16) 0.0043(13) -0.0242(16) O44 0.0412(18) 0.158(4) 0.0307(17) 0.030(2) -0.0108(14) -0.026(2) O51 0.0289(15) 0.102(3) 0.0256(14) 0.0120(15) -0.0017(11) -0.0101(16) O61 0.0444(18) 0.101(3) 0.0288(15) -0.0098(16) 0.0084(13) -0.0198(18) N11 0.0199(14) 0.0298(16) 0.0212(14) 0.0018(12) -0.0002(11) 0.0014(12) N12 0.0201(14) 0.0280(16) 0.0184(14) 0.0012(12) -0.0002(11) 0.0011(12) N41 0.0209(15) 0.0373(17) 0.0222(14) -0.0007(13) 0.0018(12) -0.0027(13) N42 0.0208(15) 0.0431(18) 0.0176(14) 0.0028(13) -0.0011(11) -0.0050(13) C11 0.0190(17) 0.037(2) 0.0180(16) -0.0005(15) -0.0003(13) -0.0031(15) C12 0.0232(18) 0.037(2) 0.0241(18) -0.0042(15) -0.0024(14) 0.0012(16) C13 0.0238(19) 0.050(2) 0.033(2) -0.0072(18) 0.0056(16) 0.0022(17) C14 0.032(2) 0.053(3) 0.034(2) 0.0008(19) 0.0097(17) -0.007(2) C15 0.034(2) 0.042(2) 0.034(2) 0.0042(18) 0.0057(17) -0.0084(18) C16 0.0259(19) 0.037(2) 0.0266(18) 0.0007(16) -0.0016(15) -0.0033(16) C17 0.0240(19) 0.045(2) 0.0292(19) 0.0006(17) 0.0022(15) 0.0069(17) C18 0.035(2) 0.062(3) 0.042(2) 0.006(2) -0.0008(18) 0.012(2) C19 0.045(2) 0.044(2) 0.043(2) -0.0012(19) 0.0089(19) 0.009(2) C21 0.073(4) 0.107(5) 0.071(4) -0.022(4) -0.006(3) -0.018(4) C22 0.069(4) 0.251(11) 0.115(6) -0.101(7) -0.035(4) 0.031(6) C23 0.095(6) 0.268(14) 0.100(6) -0.020(8) -0.041(5) 0.021(8) C24 0.132(8) 0.138(8) 0.293(14) -0.058(9) -0.131(9) 0.001(7) C31 0.061(4) 0.430(18) 0.030(3) 0.046(6) 0.003(3) -0.028(7) C32 0.152(9) 0.182(10) 0.241(13) 0.103(9) 0.127(9) 0.111(8) C33A 0.092(7) 0.082(6) 0.070(6) -0.006(5) -0.009(5) 0.038(5) C34 0.051(3) 0.109(5) 0.061(3) -0.018(3) -0.020(3) 0.018(3) C41 0.0199(17) 0.044(2) 0.0194(17) -0.0075(15) 0.0016(14) -0.0094(16) C42 0.0231(19) 0.045(2) 0.034(2) -0.0142(18) 0.0016(16) -0.0064(17) C43 0.028(2) 0.054(3) 0.051(3) -0.021(2) 0.0083(19) -0.0109(19) C44 0.032(2) 0.071(3) 0.046(2) -0.026(2) 0.0217(19) -0.019(2) C45 0.040(2) 0.052(3) 0.034(2) -0.0074(19) 0.0103(18) -0.022(2) C46 0.0264(19) 0.049(2) 0.0227(18) -0.0043(17) 0.0018(14) -0.0106(17) C47 0.032(2) 0.049(3) 0.038(2) -0.0079(19) -0.0042(17) 0.0024(18) C48 0.055(3) 0.066(3) 0.070(3) -0.014(3) -0.026(3) 0.010(3) C49 0.048(3) 0.050(3) 0.062(3) -0.016(2) 0.006(2) -0.005(2) C51 0.040(3) 0.124(5) 0.039(3) 0.027(3) -0.001(2) -0.017(3) C52 0.051(3) 0.134(6) 0.071(4) 0.048(4) -0.011(3) -0.030(3) C53 0.036(3) 0.130(5) 0.049(3) 0.023(3) -0.003(2) -0.011(3) C54 0.034(2) 0.079(3) 0.035(2) 0.009(2) -0.0068(18) -0.004(2) C61 0.055(3) 0.114(5) 0.046(3) -0.017(3) 0.014(2) -0.023(3) C62 0.072(4) 0.164(7) 0.050(3) -0.013(4) -0.007(3) -0.042(4) C63 0.069(3) 0.108(5) 0.040(3) -0.018(3) 0.020(2) -0.028(3) C64 0.141(6) 0.201(8) 0.034(3) -0.028(4) 0.014(3) -0.113(6) C110 0.031(2) 0.038(2) 0.038(2) 0.0062(17) 0.0070(17) 0.0036(17) C111 0.045(3) 0.046(3) 0.050(3) 0.015(2) -0.002(2) 0.004(2) C112 0.047(3) 0.046(3) 0.049(3) -0.008(2) 0.008(2) 0.002(2) C113 0.0212(17) 0.0256(18) 0.0229(17) 0.0014(14) -0.0007(13) 0.0069(14) C114 0.0190(17) 0.034(2) 0.0214(17) 0.0001(15) 0.0020(13) -0.0001(15) C115 0.037(2) 0.038(2) 0.034(2) -0.0020(17) 0.0063(17) -0.0053(18) C116 0.043(2) 0.051(3) 0.047(3) -0.023(2) 0.010(2) -0.012(2) C117 0.041(3) 0.093(4) 0.033(2) -0.029(3) 0.0025(19) -0.021(3) C118 0.040(2) 0.091(4) 0.024(2) 0.003(2) -0.0055(18) -0.008(2) C119 0.033(2) 0.051(3) 0.029(2) 0.0018(18) -0.0019(16) 0.0017(18) C120 0.0198(17) 0.0315(19) 0.0185(16) -0.0003(14) 0.0020(13) 0.0012(14) C121 0.0234(18) 0.031(2) 0.0229(17) 0.0019(15) 0.0015(14) 0.0007(15) C122 0.0228(19) 0.043(2) 0.033(2) 0.0051(17) -0.0009(15) 0.0053(17) C123 0.0241(19) 0.048(2) 0.036(2) -0.0010(18) -0.0001(16) -0.0058(18) C124 0.037(2) 0.032(2) 0.042(2) -0.0007(18) 0.0085(18) -0.0080(18) C125 0.0295(19) 0.0266(19) 0.0281(18) -0.0023(15) 0.0071(15) -0.0023(15) C126 0.0237(18) 0.028(2) 0.046(2) 0.0088(17) 0.0008(16) 0.0023(16) C127 0.040(2) 0.049(3) 0.060(3) 0.024(2) 0.002(2) 0.006(2) C128 0.042(2) 0.032(2) 0.060(3) -0.002(2) 0.008(2) 0.0006(19) C129 0.038(2) 0.026(2) 0.058(3) 0.0115(19) 0.016(2) 0.0050(17) C130 0.058(3) 0.061(3) 0.079(4) 0.041(3) 0.023(3) 0.023(3) C131 0.048(3) 0.031(2) 0.110(4) -0.004(3) 0.029(3) -0.001(2) C132 0.0260(19) 0.035(2) 0.0228(18) 0.0017(15) -0.0033(15) 0.0063(16) C133 0.031(2) 0.054(3) 0.052(3) -0.013(2) -0.0005(19) -0.008(2) C134 0.034(2) 0.067(3) 0.025(2) -0.0051(19) -0.0029(16) -0.007(2) C135 0.0209(19) 0.068(3) 0.030(2) -0.005(2) 0.0004(16) -0.0040(19) C410 0.031(2) 0.048(2) 0.036(2) 0.0086(18) 0.0047(17) -0.0029(18) C411 0.058(3) 0.057(3) 0.054(3) 0.012(2) -0.011(2) -0.012(2) C412 0.046(3) 0.049(3) 0.044(2) -0.003(2) 0.004(2) 0.003(2) C413 0.0220(18) 0.036(2) 0.0207(17) 0.0012(15) -0.0002(14) 0.0003(15) C414 0.0173(17) 0.045(2) 0.0225(18) -0.0041(16) 0.0001(14) -0.0015(16) C415 0.043(2) 0.045(2) 0.030(2) -0.0044(18) -0.0044(17) -0.0043(19) C416 0.048(3) 0.056(3) 0.049(3) -0.018(2) -0.004(2) -0.007(2) C417 0.044(3) 0.076(4) 0.035(2) -0.022(2) 0.0009(19) -0.010(2) C418 0.040(2) 0.088(4) 0.019(2) -0.001(2) -0.0029(17) -0.008(2) C419 0.032(2) 0.053(3) 0.029(2) 0.0018(18) -0.0040(16) -0.0046(19) C420 0.0196(17) 0.048(2) 0.0202(17) -0.0003(16) 0.0031(14) -0.0057(16) C421 0.0242(19) 0.047(2) 0.0259(18) 0.0002(16) 0.0004(15) -0.0036(17) C422 0.0222(19) 0.058(3) 0.033(2) 0.0015(19) -0.0007(16) -0.0026(18) C423 0.022(2) 0.066(3) 0.042(2) -0.002(2) 0.0010(17) -0.011(2) C424 0.031(2) 0.052(3) 0.045(2) -0.001(2) 0.0015(18) -0.018(2) C425 0.028(2) 0.046(2) 0.033(2) 0.0047(18) 0.0018(16) -0.0074(18) C426 0.023(2) 0.049(3) 0.062(3) 0.013(2) 0.0005(19) -0.0010(18) C427 0.039(3) 0.080(4) 0.087(4) 0.041(3) 0.004(2) 0.003(3) C428 0.041(3) 0.048(3) 0.098(4) -0.012(3) 0.007(3) -0.003(2) C429 0.034(2) 0.050(3) 0.051(3) 0.009(2) 0.0010(19) -0.0079(19) C430 0.047(3) 0.073(3) 0.059(3) 0.031(3) 0.003(2) -0.007(2) C431 0.051(3) 0.048(3) 0.087(4) 0.006(3) -0.007(3) -0.008(2) C432 0.0233(18) 0.047(2) 0.0216(18) 0.0014(16) -0.0024(15) -0.0012(16) C433 0.033(2) 0.059(3) 0.031(2) -0.010(2) 0.0038(17) -0.011(2) C434 0.035(2) 0.060(3) 0.0224(19) -0.0106(18) 0.0010(16) -0.008(2) C435 0.022(2) 0.096(4) 0.029(2) 0.006(2) 0.0014(16) -0.015(2) Li11 0.037(4) 0.168(10) 0.021(3) -0.001(5) -0.002(3) -0.001(5) Li42 0.033(4) 0.072(5) 0.023(3) 0.002(3) -0.002(3) -0.007(3) C33B 0.036(8) 0.059(10) 0.032(7) 0.012(6) -0.006(6) -0.017(7) O71 0.081(3) 0.111(3) 0.068(3) 0.010(2) -0.009(2) 0.021(3) C71 0.104(6) 0.170(8) 0.064(4) -0.047(5) 0.027(4) -0.008(5) C72 0.060(4) 0.131(7) 0.210(9) -0.097(7) 0.020(5) -0.006(4) C73 0.073(4) 0.252(11) 0.051(3) -0.027(5) 0.004(3) 0.045(6) C74 0.083(4) 0.078(4) 0.073(4) -0.018(3) 0.015(3) 0.002(3) O81 0.107(4) 0.123(4) 0.142(5) -0.001(4) 0.062(4) 0.023(3) C81 0.057(3) 0.087(4) 0.073(4) 0.010(3) 0.002(3) -0.003(3) C82 0.076(4) 0.127(6) 0.073(4) 0.039(4) -0.007(3) -0.013(4) C83 0.084(5) 0.114(6) 0.082(4) -0.009(4) 0.013(4) -0.009(4) C84 0.078(5) 0.109(6) 0.145(7) 0.041(5) 0.035(5) 0.036(4) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 1.996(3) . . yes Fe11 C132 1.927(3) . . yes Fe11 C133 1.769(4) . . yes Fe11 C134 1.798(4) . . yes Fe11 C135 1.725(4) . . yes Fe41 N41 1.9961(6) . . yes Fe41 C432 1.935(4) . . yes Fe41 C433 1.766(4) . . yes Fe41 C434 1.798(4) . . yes Fe41 C435 1.720(4) . . yes O11 C132 1.245(4) . . yes O11 Li11 1.830(7) . . yes O12 C133 1.159(5) . . yes O13 C134 1.155(5) . . yes O14 C135 1.186(5) . . yes O14 Li42 2.003(8) . . yes O21 C22 1.454(8) . . yes O21 C23 1.357(13) . . yes O21 Li11 1.916(12) . . yes O31 C31 1.463(9) . . yes O31 C34 1.403(4) . . yes O31 Li11 1.952(8) . . yes O41 C432 1.246(4) . . yes O41 Li42 1.851(6) . . yes O42 C433 1.169(4) . . yes O43 C434 1.157(4) . . yes O44 C435 1.179(4) . . yes O44 Li11 1.947(11) . . yes O51 C51 1.434(6) . . yes O51 C54 1.450(5) . . yes O51 Li42 1.941(7) . . yes O61 C61 1.437(6) . . yes O61 C63 1.448(6) . . yes O61 Li42 1.948(8) . . yes O71 C71 1.391(8) . . yes O71 C74 1.409(7) . . yes O81 C84 1.494(10) . . yes O81 C83 1.427(9) . . yes N11 C11 1.453(4) . . yes N11 C113 1.297(4) . . yes N12 C120 1.454(4) . . yes N12 C132 1.443(4) . . yes N12 C113 1.384(4) . . yes N41 C41 1.4470(6) . . yes N41 C413 1.301(3) . . yes N42 C432 1.443(4) . . yes N42 C413 1.380(3) . . yes N42 C420 1.458(3) . . yes C11 C12 1.407(5) . . no C11 C16 1.406(5) . . no C12 C17 1.512(5) . . no C12 C13 1.407(5) . . no C13 C14 1.383(6) . . no C14 C15 1.374(6) . . no C15 C16 1.404(5) . . no C16 C110 1.522(5) . . no C17 C18 1.540(5) . . no C17 C19 1.537(6) . . no C21 C22 1.475(11) . . no C21 C24 1.414(11) . . no C23 C24 1.543(14) . . no C31 C32 1.270(14) . . no C32 C33A 1.374(14) . . no C33A C34 1.569(8) . . no C33B C34 1.276(14) . . no C41 C46 1.413(4) . . no C41 C42 1.4028(7) . . no C42 C47 1.528(4) . . no C42 C43 1.3856(6) . . no C43 C44 1.383(5) . . no C44 C45 1.384(6) . . no C45 C46 1.404(5) . . no C46 C410 1.515(6) . . no C47 C49 1.533(6) . . no C47 C48 1.538(6) . . no C51 C52 1.460(7) . . no C52 C53 1.508(9) . . no C53 C54 1.481(6) . . no C61 C62 1.431(7) . . no C62 C64 1.345(9) . . no C63 C64 1.496(9) . . no C110 C111 1.540(6) . . no C110 C112 1.523(6) . . no C113 C114 1.493(4) . . no C13 H13 0.9500 . . no C114 C115 1.394(5) . . no C114 C119 1.387(5) . . no C14 H14 0.9500 . . no C15 H15 0.9500 . . no C115 C116 1.384(6) . . no C116 C117 1.372(6) . . no C117 C118 1.372(8) . . no C17 H17 1.0000 . . no C118 C119 1.401(6) . . no C18 H18" 0.9800 . . no C18 H18' 0.9800 . . no C18 H18 0.9800 . . no C19 H19 0.9800 . . no C19 H19" 0.9800 . . no C19 H19' 0.9800 . . no C120 C125 1.403(5) . . no C120 C121 1.414(5) . . no C21 H21' 0.9900 . . no C121 C122 1.395(5) . . no C121 C126 1.524(5) . . no C21 H21 0.9900 . . no C22 H22' 0.9900 . . no C122 C123 1.378(6) . . no C22 H22 0.9900 . . no C23 H23 0.9900 . . no C123 C124 1.376(6) . . no C23 H23' 0.9900 . . no C24 H24' 0.9900 . . no C24 H24 0.9900 . . no C124 C125 1.400(5) . . no C125 C129 1.520(5) . . no C126 C128 1.548(6) . . no C126 C127 1.516(6) . . no C129 C131 1.528(6) . . no C129 C130 1.543(7) . . no C31 H31 0.9900 . . no C31 H31' 0.9900 . . no C32 H321 0.9900 . . no C32 H321' 0.9900 . . no C33A H331 0.9900 . . no C33A H331' 0.9900 . . no C33B H332' 0.9900 . . no C33B H332 0.9900 . . no C33B H341 1.0400 . . no C34 H341' 0.9900 . . no C34 H341 0.9900 . . no C43 H43 0.9500 . . no C44 H44 0.9500 . . no C45 H45 0.9500 . . no C47 H47 1.0000 . . no C48 H48" 0.9800 . . no C48 H48 0.9800 . . no C48 H48' 0.9800 . . no C49 H49' 0.9800 . . no C49 H49" 0.9800 . . no C49 H49 0.9800 . . no C51 H51' 0.9900 . . no C51 H51 0.9900 . . no C52 H52' 0.9900 . . no C52 H52 0.9900 . . no C53 H53' 0.9900 . . no C53 H53 0.9900 . . no C54 H54 0.9900 . . no C54 H54' 0.9900 . . no C61 H61 0.9900 . . no C61 H61' 0.9900 . . no C62 H62' 0.9900 . . no C62 H62 0.9900 . . no C63 H63 0.9900 . . no C63 H63' 0.9900 . . no C64 H64' 0.9900 . . no C64 H64 0.9900 . . no C110 H110 1.0000 . . no C111 H111" 0.9800 . . no C111 H111 0.9800 . . no C111 H111' 0.9800 . . no C112 H112" 0.9800 . . no C112 H112 0.9800 . . no C112 H112' 0.9800 . . no C115 H115 0.9500 . . no C116 H116 0.9500 . . no C117 H117 0.9500 . . no C118 H118 0.9500 . . no C119 H119 0.9500 . . no C122 H122 0.9500 . . no C123 H123 0.9500 . . no C124 H124 0.9500 . . no C126 H126 1.0000 . . no C127 H127" 0.9800 . . no C127 H127 0.9800 . . no C127 H127' 0.9800 . . no C128 H128' 0.9800 . . no C128 H128 0.9800 . . no C128 H128" 0.9800 . . no C129 H129 1.0000 . . no C130 H130' 0.9800 . . no C130 H130 0.9800 . . no C130 H130" 0.9800 . . no C131 H131' 0.9800 . . no C131 H131" 0.9800 . . no C131 H131 0.9800 . . no C71 C72 1.420(10) . . no C72 C73 1.394(13) . . no C73 C74 1.441(10) . . no C71 H71 0.9900 . . no C71 H71' 0.9900 . . no C72 H72 0.9900 . . no C72 H72' 0.9900 . . no C73 H73' 0.9900 . . no C73 H73 0.9900 . . no C74 H74' 0.9900 . . no C74 H74 0.9900 . . no C410 C411 1.540(6) . . no C410 C412 1.529(6) . . no C413 C414 1.490(5) . . no C414 C415 1.390(6) . . no C414 C419 1.393(5) . . no C415 C416 1.393(6) . . no C416 C417 1.369(6) . . no C417 C418 1.372(8) . . no C418 C419 1.403(6) . . no C420 C425 1.402(6) . . no C420 C421 1.411(5) . . no C421 C422 1.398(5) . . no C421 C426 1.515(6) . . no C422 C423 1.371(6) . . no C423 C424 1.381(6) . . no C424 C425 1.406(5) . . no C425 C429 1.514(6) . . no C426 C428 1.545(7) . . no C426 C427 1.523(7) . . no C429 C430 1.538(6) . . no C429 C431 1.537(6) . . no C81 C84 1.457(8) . . no C81 C82 1.478(8) . . no C82 C83 1.465(9) . . no C410 H410 1.0000 . . no C411 H411 0.9800 . . no C411 H411" 0.9800 . . no C411 H411' 0.9800 . . no C412 H412" 0.9800 . . no C412 H412' 0.9800 . . no C412 H412 0.9800 . . no C415 H415 0.9500 . . no C416 H416 0.9500 . . no C417 H417 0.9500 . . no C418 H418 0.9500 . . no C419 H419 0.9500 . . no C422 H422 0.9500 . . no C423 H423 0.9500 . . no C424 H424 0.9500 . . no C426 H426 1.0000 . . no C427 H427 0.9800 . . no C427 H427" 0.9800 . . no C427 H427' 0.9800 . . no C428 H428 0.9800 . . no C428 H428" 0.9800 . . no C428 H428' 0.9800 . . no C429 H429 1.0000 . . no C430 H430" 0.9800 . . no C430 H430' 0.9800 . . no C430 H430 0.9800 . . no C431 H431 0.9800 . . no C431 H431' 0.9800 . . no C431 H431" 0.9800 . . no C81 H81 0.9900 . . no C81 H81' 0.9900 . . no C82 H82 0.9900 . . no C82 H82' 0.9900 . . no C83 H83 0.9900 . . no C83 H83' 0.9900 . . no C84 H84 0.9900 . . no C84 H84' 0.9900 . . 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 C132 81.01(12) . . . yes N11 Fe11 C133 114.80(16) . . . yes N11 Fe11 C134 95.13(14) . . . yes N11 Fe11 C135 132.59(17) . . . yes C132 Fe11 C133 89.19(17) . . . yes C132 Fe11 C134 173.36(16) . . . yes C132 Fe11 C135 87.90(16) . . . yes C133 Fe11 C134 97.36(19) . . . yes C133 Fe11 C135 110.93(19) . . . yes C134 Fe11 C135 90.81(18) . . . yes N41 Fe41 C432 81.05(11) . . . yes N41 Fe41 C433 115.63(13) . . . yes N41 Fe41 C434 94.72(12) . . . yes N41 Fe41 C435 131.53(17) . . . yes C432 Fe41 C433 89.21(18) . . . yes C432 Fe41 C434 173.01(18) . . . yes C432 Fe41 C435 88.49(18) . . . yes C433 Fe41 C434 97.66(19) . . . yes C433 Fe41 C435 111.4(2) . . . yes C434 Fe41 C435 90.21(18) . . . yes C132 O11 Li11 147.1(3) . . . yes C135 O14 Li42 159.0(3) . . . yes C22 O21 C23 104.9(7) . . . yes C22 O21 Li11 126.8(5) . . . yes C23 O21 Li11 125.4(5) . . . yes C31 O31 C34 108.1(4) . . . yes C31 O31 Li11 127.2(4) . . . yes C34 O31 Li11 124.7(4) . . . yes C432 O41 Li42 147.6(3) . . . yes C435 O44 Li11 149.9(3) . . . yes C51 O51 C54 108.9(3) . . . yes C51 O51 Li42 130.6(3) . . . yes C54 O51 Li42 119.5(3) . . . yes C61 O61 C63 108.7(4) . . . yes C61 O61 Li42 126.0(3) . . . yes C63 O61 Li42 112.4(4) . . . yes C71 O71 C74 107.0(5) . . . yes C83 O81 C84 107.2(5) . . . yes Fe11 N11 C11 123.4(2) . . . yes C11 N11 C113 120.2(3) . . . yes Fe11 N11 C113 116.2(2) . . . yes C120 N12 C132 118.5(2) . . . yes C113 N12 C120 121.8(2) . . . yes C113 N12 C132 115.1(3) . . . yes Fe41 N41 C41 123.25(3) . . . yes Fe41 N41 C413 115.99(14) . . . yes C41 N41 C413 120.31(14) . . . yes C413 N42 C420 121.03(18) . . . yes C420 N42 C432 119.65(19) . . . yes C413 N42 C432 115.2(2) . . . yes N11 C11 C16 119.4(3) . . . yes C12 C11 C16 121.3(3) . . . no N11 C11 C12 119.2(3) . . . yes C11 C12 C13 118.1(3) . . . no C11 C12 C17 123.3(3) . . . no C13 C12 C17 118.6(3) . . . no C12 C13 C14 121.2(3) . . . no C13 C14 C15 119.8(4) . . . no C14 C15 C16 121.8(4) . . . no C11 C16 C110 123.9(3) . . . no C15 C16 C110 118.1(3) . . . no C11 C16 C15 117.9(3) . . . no C18 C17 C19 109.9(3) . . . no C12 C17 C18 110.0(3) . . . no C12 C17 C19 112.0(3) . . . no C22 C21 C24 103.7(7) . . . no O21 C22 C21 104.1(5) . . . yes O21 C23 C24 108.0(7) . . . yes C21 C24 C23 104.2(8) . . . no O31 C31 C32 106.6(9) . . . yes C31 C32 C33A 109.5(10) . . . no C32 C33A C34 107.9(7) . . . no O31 C34 C33A 93.2(3) . . . yes O31 C34 C33B 105.3(6) . . . yes N41 C41 C46 118.98(15) . . . yes C42 C41 C46 121.92(15) . . . no N41 C41 C42 118.94(4) . . . yes C43 C42 C47 119.13(15) . . . no C41 C42 C43 118.15(5) . . . no C41 C42 C47 122.68(15) . . . no C42 C43 C44 121.27(18) . . . no C43 C44 C45 120.3(3) . . . no C44 C45 C46 120.9(4) . . . no C41 C46 C410 123.3(3) . . . no C45 C46 C410 119.3(4) . . . no C41 C46 C45 117.4(3) . . . no C42 C47 C48 110.6(3) . . . no C42 C47 C49 112.9(3) . . . no C48 C47 C49 109.8(4) . . . no O51 C51 C52 108.0(4) . . . yes C51 C52 C53 105.1(5) . . . no C52 C53 C54 104.1(4) . . . no O51 C54 C53 106.6(3) . . . yes O61 C61 C62 105.6(4) . . . yes C61 C62 C64 111.5(5) . . . no O61 C63 C64 104.9(5) . . . yes C62 C64 C63 107.8(5) . . . no C111 C110 C112 109.1(3) . . . no C16 C110 C112 110.4(3) . . . no C16 C110 C111 113.3(3) . . . no N12 C113 C114 118.3(3) . . . yes N11 C113 N12 115.1(3) . . . yes N11 C113 C114 126.4(3) . . . yes C14 C13 H13 119.00 . . . no C12 C13 H13 119.00 . . . no C113 C114 C115 119.4(3) . . . no C115 C114 C119 118.8(3) . . . no C13 C14 H14 120.00 . . . no C15 C14 H14 120.00 . . . no C113 C114 C119 121.8(3) . . . no C14 C15 H15 119.00 . . . no C114 C115 C116 120.7(4) . . . no C16 C15 H15 119.00 . . . no C115 C116 C117 120.2(4) . . . no C18 C17 H17 108.00 . . . no C12 C17 H17 108.00 . . . no C116 C117 C118 120.1(4) . . . no C19 C17 H17 108.00 . . . no C17 C18 H18' 109.00 . . . no H18 C18 H18" 109.00 . . . no C17 C18 H18" 109.00 . . . no C17 C18 H18 109.00 . . . no C117 C118 C119 120.4(4) . . . no H18' C18 H18" 109.00 . . . no H18 C18 H18' 109.00 . . . no H19' C19 H19" 110.00 . . . no C114 C119 C118 119.8(4) . . . no C17 C19 H19" 109.00 . . . no C17 C19 H19 109.00 . . . no C17 C19 H19' 109.00 . . . no H19 C19 H19' 109.00 . . . no H19 C19 H19" 109.00 . . . no C121 C120 C125 121.6(3) . . . no N12 C120 C121 117.3(3) . . . yes N12 C120 C125 120.9(3) . . . yes C22 C21 H21 111.00 . . . no C120 C121 C126 122.6(3) . . . no H21 C21 H21' 109.00 . . . no C22 C21 H21' 111.00 . . . no C122 C121 C126 119.6(3) . . . no C24 C21 H21 111.00 . . . no C24 C21 H21' 111.00 . . . no C120 C121 C122 117.7(3) . . . no C21 C22 H22' 111.00 . . . no H22 C22 H22' 109.00 . . . no C121 C122 C123 121.7(3) . . . no O21 C22 H22' 111.00 . . . no O21 C22 H22 111.00 . . . no C21 C22 H22 111.00 . . . no O21 C23 H23' 110.00 . . . no C24 C23 H23 110.00 . . . no O21 C23 H23 110.00 . . . no H23 C23 H23' 108.00 . . . no C122 C123 C124 119.7(3) . . . no C24 C23 H23' 110.00 . . . no C21 C24 H24' 111.00 . . . no C21 C24 H24 111.00 . . . no H24 C24 H24' 109.00 . . . no C123 C124 C125 121.8(4) . . . no C23 C24 H24' 111.00 . . . no C23 C24 H24 111.00 . . . no C120 C125 C129 123.4(3) . . . no C120 C125 C124 117.5(3) . . . no C124 C125 C129 118.9(3) . . . no C121 C126 C128 109.3(3) . . . no C127 C126 C128 110.8(3) . . . no C121 C126 C127 112.8(3) . . . no C125 C129 C131 112.1(3) . . . no C130 C129 C131 110.8(4) . . . no C125 C129 C130 109.5(3) . . . no C32 C31 H31 110.00 . . . no C32 C31 H31' 110.00 . . . no O31 C31 H31' 110.00 . . . no H31 C31 H31' 109.00 . . . no O31 C31 H31 110.00 . . . no C31 C32 H321 110.00 . . . no Fe11 C132 O11 132.9(3) . . . yes O11 C132 N12 114.4(3) . . . yes H321' C32 H321 108.00 . . . no Fe11 C132 N12 112.6(2) . . . yes C31 C32 H321' 110.00 . . . no C33A C32 H321 110.00 . . . no C33A C32 H321' 110.00 . . . no Fe11 C133 O12 174.4(4) . . . yes C34 C33A H331' 110.00 . . . no C32 C33A H331' 110.00 . . . no C32 C33A H331 110.00 . . . no C34 C33A H331 110.00 . . . no H331' C33A H331 108.00 . . . no H332' C33B H332 111.00 . . . no H332' C33B H341 105.00 . . . no C34 C33B H332' 114.00 . . . no H332 C33B H341 73.00 . . . no C34 C33B H332 114.00 . . . no C34 C33B H341 49.00 . . . no C33B C34 H341 53.00 . . . no C33A C34 H341' 113.00 . . . no C33B C34 H341' 142.00 . . . no Fe11 C134 O13 176.2(3) . . . yes C33A C34 H341 113.00 . . . no H341' C34 H341 110.00 . . . no O31 C34 H341 113.00 . . . no O31 C34 H341' 113.00 . . . no Fe11 C135 O14 175.1(4) . . . yes C42 C43 H43 119.00 . . . no C44 C43 H43 119.00 . . . no C45 C44 H44 120.00 . . . no C43 C44 H44 120.00 . . . no C46 C45 H45 120.00 . . . no C44 C45 H45 120.00 . . . no C42 C47 H47 108.00 . . . no C48 C47 H47 108.00 . . . no C49 C47 H47 108.00 . . . no H48 C48 H48' 109.00 . . . no H48 C48 H48" 109.00 . . . no C47 C48 H48" 109.00 . . . no H48' C48 H48" 109.00 . . . no C47 C48 H48' 109.00 . . . no C47 C48 H48 110.00 . . . no C47 C49 H49" 109.00 . . . no C47 C49 H49' 109.00 . . . no C47 C49 H49 109.00 . . . no H49 C49 H49' 110.00 . . . no H49 C49 H49" 109.00 . . . no H49' C49 H49" 109.00 . . . no C52 C51 H51 110.00 . . . no O51 C51 H51' 110.00 . . . no C52 C51 H51' 110.00 . . . no O51 C51 H51 110.00 . . . no H51 C51 H51' 108.00 . . . no H52 C52 H52' 109.00 . . . no C53 C52 H52' 111.00 . . . no C51 C52 H52 111.00 . . . no C51 C52 H52' 111.00 . . . no C53 C52 H52 111.00 . . . no C52 C53 H53 111.00 . . . no C54 C53 H53' 111.00 . . . no H53 C53 H53' 109.00 . . . no C52 C53 H53' 111.00 . . . no C54 C53 H53 111.00 . . . no C53 C54 H54 110.00 . . . no H54 C54 H54' 109.00 . . . no O51 C54 H54' 110.00 . . . no C53 C54 H54' 110.00 . . . no O51 C54 H54 110.00 . . . no H61 C61 H61' 109.00 . . . no O61 C61 H61 111.00 . . . no C62 C61 H61' 111.00 . . . no O61 C61 H61' 111.00 . . . no C62 C61 H61 111.00 . . . no C64 C62 H62 109.00 . . . no C61 C62 H62 109.00 . . . no C61 C62 H62' 109.00 . . . no H62 C62 H62' 108.00 . . . no C64 C62 H62' 109.00 . . . no O61 C63 H63 111.00 . . . no C64 C63 H63' 111.00 . . . no C64 C63 H63 111.00 . . . no H63 C63 H63' 109.00 . . . no O61 C63 H63' 111.00 . . . no C63 C64 H64 110.00 . . . no H64 C64 H64' 108.00 . . . no C62 C64 H64' 110.00 . . . no C63 C64 H64' 110.00 . . . no C62 C64 H64 110.00 . . . no C16 C110 H110 108.00 . . . no C111 C110 H110 108.00 . . . no C112 C110 H110 108.00 . . . no H111" C111 H111 109.00 . . . no H111' C111 H111 109.00 . . . no C110 C111 H111 109.00 . . . no C110 C111 H111' 109.00 . . . no C110 C111 H111" 109.00 . . . no H111' C111 H111" 109.00 . . . no H112" C112 H112 109.00 . . . no C110 C112 H112' 109.00 . . . no H112' C112 H112 109.00 . . . no C110 C112 H112 109.00 . . . no H112' C112 H112" 109.00 . . . no C110 C112 H112" 109.00 . . . no C116 C115 H115 120.00 . . . no C114 C115 H115 120.00 . . . no C117 C116 H116 120.00 . . . no C115 C116 H116 120.00 . . . no C116 C117 H117 120.00 . . . no C118 C117 H117 120.00 . . . no C119 C118 H118 120.00 . . . no C117 C118 H118 120.00 . . . no C118 C119 H119 120.00 . . . no C114 C119 H119 120.00 . . . no C121 C122 H122 119.00 . . . no C123 C122 H122 119.00 . . . no C122 C123 H123 120.00 . . . no C124 C123 H123 120.00 . . . no C125 C124 H124 119.00 . . . no C123 C124 H124 119.00 . . . no C128 C126 H126 108.00 . . . no C127 C126 H126 108.00 . . . no C121 C126 H126 108.00 . . . no C126 C127 H127' 110.00 . . . no C126 C127 H127 109.00 . . . no H127' C127 H127" 109.00 . . . no C126 C127 H127" 109.00 . . . no H127" C127 H127 109.00 . . . no H127' C127 H127 110.00 . . . no C126 C128 H128 109.00 . . . no C126 C128 H128' 109.00 . . . no H128" C128 H128 109.00 . . . no H128' C128 H128" 109.00 . . . no C126 C128 H128" 109.00 . . . no H128' C128 H128 109.00 . . . no C130 C129 H129 108.00 . . . no C131 C129 H129 108.00 . . . no C125 C129 H129 108.00 . . . no C129 C130 H130" 109.00 . . . no H130' C130 H130" 109.00 . . . no H130' C130 H130 109.00 . . . no C129 C130 H130' 109.00 . . . no H130" C130 H130 109.00 . . . no C129 C130 H130 109.00 . . . no H131" C131 H131 109.00 . . . no C129 C131 H131" 110.00 . . . no H131' C131 H131 109.00 . . . no C129 C131 H131 109.00 . . . no C129 C131 H131' 109.00 . . . no H131' C131 H131" 109.00 . . . no O71 C71 C72 108.4(6) . . . yes C71 C72 C73 108.0(7) . . . no C72 C73 C74 106.2(6) . . . no O71 C74 C73 108.6(5) . . . yes O71 C71 H71 110.00 . . . no O71 C71 H71' 110.00 . . . no C72 C71 H71' 110.00 . . . no H71 C71 H71' 108.00 . . . no C72 C71 H71 110.00 . . . no C73 C72 H72 110.00 . . . no C71 C72 H72 110.00 . . . no C73 C72 H72' 110.00 . . . no C71 C72 H72' 110.00 . . . no H72 C72 H72' 108.00 . . . no C74 C73 H73 110.00 . . . no C72 C73 H73' 111.00 . . . no C72 C73 H73 110.00 . . . no C74 C73 H73' 111.00 . . . no H73 C73 H73' 109.00 . . . no C73 C74 H74' 110.00 . . . no C73 C74 H74 110.00 . . . no H74 C74 H74' 108.00 . . . no O71 C74 H74' 110.00 . . . no O71 C74 H74 110.00 . . . no C46 C410 C411 112.4(3) . . . no C46 C410 C412 111.4(3) . . . no C411 C410 C412 109.2(4) . . . no N42 C413 C414 118.6(3) . . . yes N41 C413 N42 115.3(2) . . . yes N41 C413 C414 125.9(3) . . . yes C415 C414 C419 119.6(3) . . . no C413 C414 C415 119.0(3) . . . no C413 C414 C419 121.4(4) . . . no C414 C415 C416 120.0(4) . . . no C415 C416 C417 120.5(5) . . . no C416 C417 C418 120.2(4) . . . no C417 C418 C419 120.5(4) . . . no C414 C419 C418 119.3(4) . . . no N42 C420 C421 117.5(3) . . . yes N42 C420 C425 120.6(3) . . . yes C421 C420 C425 121.8(3) . . . no C420 C421 C426 122.4(3) . . . no C420 C421 C422 118.0(4) . . . no C422 C421 C426 119.4(4) . . . no C421 C422 C423 121.0(4) . . . no C422 C423 C424 120.6(4) . . . no C423 C424 C425 121.3(4) . . . no C420 C425 C424 117.4(4) . . . no C420 C425 C429 123.8(3) . . . no C424 C425 C429 118.8(4) . . . no C427 C426 C428 111.1(4) . . . no C421 C426 C427 113.6(4) . . . no C421 C426 C428 108.8(3) . . . no C430 C429 C431 110.5(4) . . . no C425 C429 C431 111.6(3) . . . no C425 C429 C430 110.5(3) . . . no Fe41 C432 O41 132.9(3) . . . yes Fe41 C432 N42 112.4(2) . . . yes O41 C432 N42 114.6(3) . . . yes Fe41 C433 O42 173.9(3) . . . yes Fe41 C434 O43 176.0(3) . . . yes Fe41 C435 O44 175.8(4) . . . yes C82 C81 C84 101.8(5) . . . no C81 C82 C83 104.6(5) . . . no O81 C83 C82 106.2(6) . . . yes O81 C84 C81 103.9(5) . . . yes C411 C410 H410 108.00 . . . no C412 C410 H410 108.00 . . . no C46 C410 H410 108.00 . . . no C410 C411 H411" 109.00 . . . no H411' C411 H411" 109.00 . . . no C410 C411 H411' 109.00 . . . no C410 C411 H411 109.00 . . . no H411' C411 H411 110.00 . . . no H411" C411 H411 109.00 . . . no C410 C412 H412' 110.00 . . . no H412' C412 H412" 110.00 . . . no C410 C412 H412" 109.00 . . . no C410 C412 H412 109.00 . . . no H412' C412 H412 109.00 . . . no H412" C412 H412 109.00 . . . no C416 C415 H415 120.00 . . . no C414 C415 H415 120.00 . . . no C415 C416 H416 120.00 . . . no C417 C416 H416 120.00 . . . no C416 C417 H417 120.00 . . . no C418 C417 H417 120.00 . . . no C417 C418 H418 120.00 . . . no C419 C418 H418 120.00 . . . no C418 C419 H419 120.00 . . . no C414 C419 H419 120.00 . . . no C421 C422 H422 119.00 . . . no C423 C422 H422 120.00 . . . no C422 C423 H423 120.00 . . . no C424 C423 H423 120.00 . . . no C425 C424 H424 119.00 . . . no C423 C424 H424 119.00 . . . no C427 C426 H426 108.00 . . . no C421 C426 H426 108.00 . . . no C428 C426 H426 108.00 . . . no C426 C427 H427" 109.00 . . . no H427' C427 H427" 109.00 . . . no H427' C427 H427 109.00 . . . no C426 C427 H427 110.00 . . . no H427" C427 H427 110.00 . . . no C426 C427 H427' 109.00 . . . no C426 C428 H428' 109.00 . . . no C426 C428 H428" 109.00 . . . no C426 C428 H428 110.00 . . . no H428' C428 H428" 109.00 . . . no H428' C428 H428 109.00 . . . no H428" C428 H428 109.00 . . . no C425 C429 H429 108.00 . . . no C430 C429 H429 108.00 . . . no C431 C429 H429 108.00 . . . no C429 C430 H430" 110.00 . . . no C429 C430 H430 109.00 . . . no H430' C430 H430" 109.00 . . . no H430' C430 H430 109.00 . . . no H430" C430 H430 109.00 . . . no C429 C430 H430' 109.00 . . . no H431' C431 H431 109.00 . . . no H431" C431 H431 109.00 . . . no C429 C431 H431 109.00 . . . no H431' C431 H431" 110.00 . . . no C429 C431 H431' 109.00 . . . no C429 C431 H431" 109.00 . . . no C82 C81 H81' 111.00 . . . no C84 C81 H81 111.00 . . . no C84 C81 H81' 111.00 . . . no C82 C81 H81 111.00 . . . no H81 C81 H81' 109.00 . . . no C83 C82 H82 111.00 . . . no C83 C82 H82' 111.00 . . . no C81 C82 H82 111.00 . . . no C81 C82 H82' 111.00 . . . no H82 C82 H82' 109.00 . . . no O81 C83 H83 111.00 . . . no O81 C83 H83' 111.00 . . . no H83 C83 H83' 109.00 . . . no C82 C83 H83 110.00 . . . no C82 C83 H83' 110.00 . . . no O81 C84 H84 111.00 . . . no O81 C84 H84' 111.00 . . . no C81 C84 H84 111.00 . . . no C81 C84 H84' 111.00 . . . no H84 C84 H84' 109.00 . . . no O11 Li11 O21 123.2(6) . . . yes O11 Li11 O31 101.9(4) . . . yes O21 Li11 O31 108.1(5) . . . yes O21 Li11 O44 99.6(3) . . . yes O11 Li11 O44 116.8(5) . . . yes O31 Li11 O44 106.2(5) . . . yes O14 Li42 O51 105.2(3) . . . yes O14 Li42 O61 100.7(3) . . . yes O14 Li42 O41 115.6(4) . . . yes O41 Li42 O61 123.6(4) . . . yes O51 Li42 O61 104.4(3) . . . yes O41 Li42 O51 105.8(3) . . . 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 C132 Fe11 N11 C11 -175.9(3) . . . . no C132 Fe11 N11 C113 -1.6(3) . . . . no C133 Fe11 N11 C11 99.2(3) . . . . no C133 Fe11 N11 C113 -86.5(3) . . . . no C134 Fe11 N11 C11 -1.3(3) . . . . no C134 Fe11 N11 C113 172.9(3) . . . . no C135 Fe11 N11 C11 -97.2(3) . . . . no C135 Fe11 N11 C113 77.1(3) . . . . no N11 Fe11 C132 O11 -175.6(4) . . . . no N11 Fe11 C132 N12 1.1(2) . . . . no C133 Fe11 C132 O11 -60.3(4) . . . . no C133 Fe11 C132 N12 116.4(3) . . . . no C135 Fe11 C132 O11 50.7(4) . . . . no C135 Fe11 C132 N12 -132.7(3) . . . . no C432 Fe41 N41 C41 173.62(13) . . . . no C432 Fe41 N41 C413 1.3(2) . . . . no C433 Fe41 N41 C41 -101.61(15) . . . . no C433 Fe41 N41 C413 86.1(2) . . . . no C434 Fe41 N41 C41 -0.77(14) . . . . no C434 Fe41 N41 C413 -173.1(2) . . . . no C435 Fe41 N41 C41 93.70(18) . . . . no C435 Fe41 N41 C413 -78.6(2) . . . . no N41 Fe41 C432 O41 176.2(4) . . . . no N41 Fe41 C432 N42 -0.3(2) . . . . no C433 Fe41 C432 O41 60.1(4) . . . . no C433 Fe41 C432 N42 -116.4(3) . . . . no C435 Fe41 C432 O41 -51.3(4) . . . . no C435 Fe41 C432 N42 132.2(3) . . . . no Li11 O11 C132 Fe11 -13.9(10) . . . . no Li11 O11 C132 N12 169.5(8) . . . . no C132 O11 Li11 O21 48.2(11) . . . . no C132 O11 Li11 O31 169.3(6) . . . . no C132 O11 Li11 O44 -75.5(11) . . . . no C135 O14 Li42 O41 -177.8(8) . . . . no C135 O14 Li42 O51 66.0(11) . . . . no C135 O14 Li42 O61 -42.3(11) . . . . no C23 O21 C22 C21 37.0(8) . . . . no Li11 O21 C22 C21 -161.6(6) . . . . no C22 O21 C23 C24 -21.3(8) . . . . no Li11 O21 C23 C24 176.9(6) . . . . no C22 O21 Li11 O11 -85.0(8) . . . . no C22 O21 Li11 O31 156.8(6) . . . . no C22 O21 Li11 O44 46.1(7) . . . . no C23 O21 Li11 O11 72.8(7) . . . . no C23 O21 Li11 O31 -45.4(8) . . . . no C23 O21 Li11 O44 -156.1(6) . . . . no C34 O31 C31 C32 -33.6(11) . . . . no Li11 O31 C31 C32 146.4(9) . . . . no C31 O31 C34 C33A 36.5(8) . . . . no Li11 O31 C34 C33A -143.6(7) . . . . no C31 O31 Li11 O11 153.3(8) . . . . no C31 O31 Li11 O21 -75.6(11) . . . . no C31 O31 Li11 O44 30.5(11) . . . . no C34 O31 Li11 O11 -26.7(9) . . . . no C34 O31 Li11 O21 104.4(6) . . . . no C34 O31 Li11 O44 -149.4(5) . . . . no Li42 O41 C432 Fe41 17.4(8) . . . . no Li42 O41 C432 N42 -166.3(4) . . . . no C432 O41 Li42 O14 70.5(7) . . . . no C432 O41 Li42 O51 -173.7(4) . . . . no C432 O41 Li42 O61 -53.8(8) . . . . no C435 O44 Li11 O11 167.7(4) . . . . no C435 O44 Li11 O21 32.6(8) . . . . no C435 O44 Li11 O31 -79.5(8) . . . . no C54 O51 C51 C52 -4.8(6) . . . . no Li42 O51 C51 C52 163.0(5) . . . . no C51 O51 C54 C53 -12.7(5) . . . . no Li42 O51 C54 C53 178.0(4) . . . . no C51 O51 Li42 O14 -18.4(6) . . . . no C51 O51 Li42 O41 -141.2(4) . . . . no C51 O51 Li42 O61 87.1(5) . . . . no C54 O51 Li42 O14 148.2(3) . . . . no C54 O51 Li42 O41 25.5(5) . . . . no C54 O51 Li42 O61 -106.2(4) . . . . no C63 O61 C61 C62 -9.8(6) . . . . no Li42 O61 C61 C62 128.3(5) . . . . no C61 O61 C63 C64 3.6(6) . . . . no Li42 O61 C63 C64 -140.6(5) . . . . no C61 O61 Li42 O14 -77.5(4) . . . . no C61 O61 Li42 O41 53.2(6) . . . . no C61 O61 Li42 O51 173.7(3) . . . . no C63 O61 Li42 O14 59.4(4) . . . . no C63 O61 Li42 O41 -170.0(4) . . . . no C63 O61 Li42 O51 -49.5(5) . . . . no C71 O71 C74 C73 4.3(7) . . . . no C74 O71 C71 C72 -11.3(8) . . . . no C84 O81 C83 C82 -2.6(7) . . . . no C83 O81 C84 C81 -22.2(7) . . . . no Fe11 N11 C11 C16 -87.6(3) . . . . no C113 N11 C11 C12 -85.8(4) . . . . no C113 N11 C11 C16 98.4(4) . . . . no Fe11 N11 C11 C12 88.3(4) . . . . no C11 N11 C113 C114 2.1(5) . . . . no Fe11 N11 C113 C114 -172.4(3) . . . . no Fe11 N11 C113 N12 1.7(4) . . . . no C11 N11 C113 N12 176.2(3) . . . . no C132 N12 C113 N11 -0.8(4) . . . . no C113 N12 C120 C125 113.1(4) . . . . no C132 N12 C120 C121 83.0(4) . . . . no C120 N12 C113 C114 -30.7(5) . . . . no C113 N12 C132 Fe11 -0.5(4) . . . . no C113 N12 C132 O11 176.8(3) . . . . no C120 N12 C132 Fe11 -156.9(2) . . . . no C120 N12 C132 O11 20.4(4) . . . . no C132 N12 C113 C114 173.8(3) . . . . no C113 N12 C120 C121 -71.7(4) . . . . no C132 N12 C120 C125 -92.2(4) . . . . no C120 N12 C113 N11 154.7(3) . . . . no Fe41 N41 C413 N42 -2.1(3) . . . . no Fe41 N41 C413 C414 172.1(3) . . . . no C41 N41 C413 N42 -174.63(14) . . . . no Fe41 N41 C41 C42 -90.09(6) . . . . no Fe41 N41 C41 C46 85.35(17) . . . . no C41 N41 C413 C414 -0.5(4) . . . . no C413 N41 C41 C42 81.90(17) . . . . no C413 N41 C41 C46 -102.7(2) . . . . no C420 N42 C413 C414 30.1(4) . . . . no C413 N42 C420 C425 -112.1(3) . . . . no C432 N42 C420 C421 -85.0(3) . . . . no C413 N42 C420 C421 71.1(4) . . . . no C413 N42 C432 Fe41 -0.7(3) . . . . no C432 N42 C413 N41 1.9(3) . . . . no C432 N42 C413 C414 -172.8(3) . . . . no C420 N42 C432 O41 -20.4(4) . . . . no C420 N42 C432 Fe41 156.7(2) . . . . no C413 N42 C432 O41 -177.9(3) . . . . no C432 N42 C420 C425 91.8(4) . . . . no C420 N42 C413 N41 -155.3(2) . . . . no N11 C11 C16 C15 176.8(3) . . . . no N11 C11 C16 C110 -0.1(5) . . . . no C12 C11 C16 C15 1.0(5) . . . . no C12 C11 C16 C110 -175.8(3) . . . . no N11 C11 C12 C17 1.2(5) . . . . no N11 C11 C12 C13 -177.0(3) . . . . no C16 C11 C12 C13 -1.3(5) . . . . no C16 C11 C12 C17 176.9(3) . . . . no C13 C12 C17 C18 61.2(4) . . . . no C11 C12 C17 C18 -117.0(4) . . . . no C11 C12 C17 C19 120.4(4) . . . . no C11 C12 C13 C14 0.8(5) . . . . no C17 C12 C13 C14 -177.5(3) . . . . no C13 C12 C17 C19 -61.4(4) . . . . no C12 C13 C14 C15 0.0(6) . . . . no C13 C14 C15 C16 -0.3(6) . . . . no C14 C15 C16 C11 -0.2(6) . . . . no C14 C15 C16 C110 176.8(4) . . . . no C11 C16 C110 C112 105.3(4) . . . . no C15 C16 C110 C112 -71.6(4) . . . . no C15 C16 C110 C111 51.1(5) . . . . no C11 C16 C110 C111 -132.0(4) . . . . no C22 C21 C24 C23 24.6(9) . . . . no C24 C21 C22 O21 -38.3(8) . . . . no O21 C23 C24 C21 -2.4(9) . . . . no O31 C31 C32 C33A 10.0(12) . . . . no C31 C32 C33A C34 13.8(12) . . . . no C32 C33A C34 O31 -31.2(8) . . . . no N41 C41 C42 C47 -1.09(19) . . . . no C42 C41 C46 C410 177.5(2) . . . . no N41 C41 C42 C43 176.65(4) . . . . no N41 C41 C46 C45 -176.6(2) . . . . no C46 C41 C42 C43 1.35(18) . . . . no C46 C41 C42 C47 -176.4(3) . . . . no C42 C41 C46 C45 -1.3(4) . . . . no N41 C41 C46 C410 2.2(4) . . . . no C43 C42 C47 C48 -69.6(3) . . . . no C47 C42 C43 C44 177.2(3) . . . . no C41 C42 C47 C48 108.1(3) . . . . no C41 C42 C43 C44 -0.7(2) . . . . no C43 C42 C47 C49 53.9(3) . . . . no C41 C42 C47 C49 -128.4(3) . . . . no C42 C43 C44 C45 0.0(5) . . . . no C43 C44 C45 C46 0.0(6) . . . . no C44 C45 C46 C41 0.6(5) . . . . no C44 C45 C46 C410 -178.2(4) . . . . no C45 C46 C410 C412 70.4(4) . . . . no C41 C46 C410 C412 -108.4(4) . . . . no C45 C46 C410 C411 -52.4(5) . . . . no C41 C46 C410 C411 128.8(4) . . . . no O51 C51 C52 C53 19.9(6) . . . . no C51 C52 C53 C54 -27.0(6) . . . . no C52 C53 C54 O51 24.3(6) . . . . no O61 C61 C62 C64 13.0(8) . . . . no C61 C62 C64 C63 -10.8(9) . . . . no O61 C63 C64 C62 4.3(8) . . . . no O71 C71 C72 C73 14.3(10) . . . . no C71 C72 C73 C74 -11.3(10) . . . . no C72 C73 C74 O71 4.5(9) . . . . no N41 C413 C414 C415 -116.9(4) . . . . no N41 C413 C414 C419 60.5(5) . . . . no N42 C413 C414 C415 57.1(4) . . . . no N42 C413 C414 C419 -125.5(3) . . . . no C413 C414 C415 C416 178.1(3) . . . . no C419 C414 C415 C416 0.6(5) . . . . no C415 C414 C419 C418 -0.3(5) . . . . no C413 C414 C419 C418 -177.7(3) . . . . no C414 C415 C416 C417 -0.2(6) . . . . no C415 C416 C417 C418 -0.5(7) . . . . no C416 C417 C418 C419 0.8(6) . . . . no C417 C418 C419 C414 -0.4(6) . . . . no N42 C420 C421 C422 179.0(3) . . . . no N42 C420 C421 C426 3.6(5) . . . . no C425 C420 C421 C422 2.3(5) . . . . no C425 C420 C421 C426 -173.1(3) . . . . no N42 C420 C425 C424 -178.3(3) . . . . no N42 C420 C425 C429 -0.6(5) . . . . no C421 C420 C425 C424 -1.6(5) . . . . no C421 C420 C425 C429 176.0(3) . . . . no C422 C421 C426 C428 -72.3(4) . . . . no C420 C421 C422 C423 -1.5(6) . . . . no C426 C421 C422 C423 174.0(4) . . . . no C420 C421 C426 C427 -132.8(4) . . . . no C420 C421 C426 C428 103.0(4) . . . . no C422 C421 C426 C427 51.9(5) . . . . no C421 C422 C423 C424 0.2(6) . . . . no C422 C423 C424 C425 0.5(6) . . . . no C423 C424 C425 C420 0.3(6) . . . . no C423 C424 C425 C429 -177.5(4) . . . . no C420 C425 C429 C430 -106.8(4) . . . . no C420 C425 C429 C431 129.8(4) . . . . no C424 C425 C429 C430 70.8(5) . . . . no C424 C425 C429 C431 -52.6(5) . . . . no C84 C81 C82 C83 -39.6(7) . . . . no C82 C81 C84 O81 37.4(7) . . . . no C81 C82 C83 O81 26.1(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 Fe11 C17 3.956(4) . . no Fe11 C110 3.956(4) . . no Fe41 C47 3.964(4) . . no Fe41 C410 3.906(4) . . no Fe11 H17 3.3100 . . no Fe11 H126 3.4200 . . no Fe11 H110 3.4200 . . no Fe11 H112 3.4400 . . no Fe41 H412" 3.4500 . . no Fe41 H47 3.4000 . . no Fe41 H48 3.5400 . . no Fe41 H410 3.3500 . . no Fe41 H426 3.4700 . . no O11 O31 2.937(4) . . no O11 O44 3.218(3) . . no O11 C34 3.260(2) . . no O11 C121 3.379(4) . . no O11 C125 3.247(4) . . no O12 C62 3.387(9) . 1_565 no O13 C422 3.274(5) . 2_655 no O14 O61 3.042(5) . . no O14 Li11 3.661(7) . . no O14 O51 3.133(4) . . no O14 C63 3.350(7) . . no O21 O44 2.951(6) . . no O21 O31 3.130(8) . . no O31 O44 3.118(5) . . no O31 O11 2.937(4) . . no O31 O21 3.130(8) . . no O41 C425 3.274(4) . . no O41 C54 3.268(4) . . no O41 O51 3.025(3) . . no O43 C122 3.328(4) . 2_545 no O44 C22 3.410(10) . . no O44 O11 3.218(3) . . no O44 Li42 3.717(6) . . no O44 O21 2.951(6) . . no O44 O31 3.118(5) . . no O51 O61 3.074(4) . . no O51 O14 3.133(4) . . no O51 O41 3.025(3) . . no O51 C63 3.311(6) . . no O61 C52 3.387(7) . 2_645 no O61 O51 3.074(4) . . no O61 O14 3.042(5) . . no O81 C13 3.329(7) . 3_665 no O11 H130 2.6400 . . no O12 H62 2.4800 . 1_565 no O12 H23' 2.7200 . . no O13 H422 2.8700 . 2_655 no O14 H63' 2.7700 . . no O41 H430" 2.6800 . . no O41 H428 2.9000 . . no O42 H431' 2.7700 . 1_545 no O42 H21' 2.6400 . 1_545 no O42 H61 2.8600 . . no O43 H332' 2.7400 . 2_545 no O43 H122 2.8600 . 2_545 no O43 H412" 2.9000 . . no O44 H61' 2.7900 . . no O61 H52 2.7400 . 2_645 no O71 H45 2.7000 . 1_565 no O71 H116 2.8400 . 4_555 no O81 H13 2.4400 . 3_665 no O81 H19" 2.8300 . 3_665 no O81 H83' 2.7800 . 3_675 no N11 C134 2.804(5) . . no N11 N12 2.263(4) . . no N11 C133 3.174(5) . . no N11 C135 3.409(5) . . no N11 C132 2.549(4) . . no N41 C433 3.186(4) . . no N41 N42 2.2653(6) . . no N41 C432 2.554(4) . . no N41 C434 2.794(4) . . no N41 C435 3.391(4) . . no N11 H126 2.8900 . . no N11 H17 2.4500 . . no N11 H110 2.5000 . . no N12 H129 2.5100 . . no N12 H126 2.4000 . . no N12 H115 2.8600 . . no N41 H47 2.4400 . . no N41 H410 2.4700 . . no N41 H426 2.8800 . . no N42 H429 2.5100 . . no N42 H415 2.8800 . . no N42 H426 2.4000 . . no C11 C119 3.152(5) . . no C12 C134 3.510(5) . . no C12 C114 3.463(5) . . no C13 O81 3.329(7) . 3_665 no C16 C119 3.403(5) . . no C16 C134 3.528(5) . . no C17 C113 3.429(5) . . no C17 Fe11 3.956(4) . . no C22 C430 3.524(8) . . no C23 C33B 3.062(17) . 2_555 no C24 C33B 3.249(16) . 2_555 no C33B C24 3.249(16) . 2_545 no C33B C23 3.062(17) . 2_545 no C41 C419 3.161(4) . . no C42 C434 3.540(4) . . no C42 C414 3.400(3) . . no C46 C434 3.448(5) . . no C46 C419 3.468(5) . . no C47 C414 3.597(5) . . no C47 C413 3.352(5) . . no C47 Fe41 3.964(4) . . no C49 C415 3.557(6) . . no C52 O61 3.387(7) . 2_655 no C62 O12 3.387(9) . 1_545 no C64 C112 3.579(8) . 1_545 no C110 Fe11 3.956(4) . . no C11 H119 2.9400 . . no C112 C64 3.579(8) . 1_565 no C13 H18 2.7600 . . no C13 H427 2.9400 . 2_655 no C113 C126 3.246(5) . . no C13 H418 2.8300 . 4_554 no C13 H19" 2.8300 . . no C113 C17 3.429(5) . . no C114 C12 3.463(5) . . no C114 C121 3.526(5) . . no C14 H418 2.8300 . 4_554 no C15 H81' 2.9500 . . no C15 H112" 2.8800 . . no C15 H111 2.7900 . . no C115 C125 3.458(5) . . no C115 C120 3.250(5) . . no C115 C129 3.559(6) . . no C16 H119 2.8300 . . no C17 H64 3.0700 . . no C117 C417 3.492(6) . 4_554 no C18 H13 2.9000 . . no C118 C418 3.382(6) . 4_554 no C18 H63' 2.9300 . . no C19 H13 2.9000 . . no C119 C16 3.403(5) . . no C19 H417 3.0200 . 4_554 no C119 C11 3.152(5) . . no C120 C115 3.250(5) . . no C121 O11 3.379(4) . . no C21 H429 3.0000 . . no C121 C114 3.526(5) . . no C122 O43 3.328(4) . 2_555 no C22 H430' 2.9900 . . no C22 H429 3.0800 . . no C23 H321' 2.8500 . 2_555 no C23 H332 2.8200 . 2_555 no C23 H332' 2.8000 . 2_555 no C24 H331' 3.0900 . 2_555 no C24 H332' 2.5500 . 2_555 no C125 C115 3.458(5) . . no C125 O11 3.247(4) . . no C126 C132 3.376(5) . . no C126 C113 3.246(5) . . no C129 C115 3.559(6) . . no C130 Li11 3.913(13) . . no C31 H332 2.4900 . . no C132 C126 3.376(5) . . no C132 C133 2.597(5) . . no C32 H332' 2.5800 . . no C132 C113 2.385(4) . . no C32 H332 2.5800 . . no C132 C135 2.539(5) . . no C132 N11 2.549(4) . . no C32 H130" 3.0100 . 2_555 no C133 O11 3.150(5) . . no C133 N11 3.174(5) . . no C133 C135 2.878(6) . . no C133 C132 2.597(5) . . no C133 C134 2.679(6) . . no C33A H31 3.0600 . 2_555 no C33B H31 2.3600 . . no C33B H24' 2.8500 . 2_545 no C33B H23 2.5500 . 2_545 no C33B H321' 2.1400 . . no C33B H23' 3.0500 . 2_545 no C33B H321 2.9500 . . no C134 C16 3.528(5) . . no C134 C12 3.510(5) . . no C134 C11 3.013(5) . . no C134 N11 2.804(5) . . no C134 C135 2.509(6) . . no C134 C133 2.679(6) . . no C135 C133 2.878(6) . . no C135 O13 3.409(5) . . no C135 N11 3.409(5) . . no C135 Li11 3.614(8) . . no C135 C134 2.509(6) . . no C135 C132 2.539(5) . . no C135 O11 3.027(4) . . no C41 H419 2.9800 . . no C43 H48" 2.9100 . . no C43 H118 2.9500 . 4_555 no C43 H127" 2.9200 . 2_545 no C43 H49 2.8000 . . no C44 H118 2.8800 . 4_555 no C44 H127" 2.9600 . 2_545 no C45 H412 2.9100 . . no C45 H411" 2.8200 . . no C46 H419 2.9300 . . no C48 H31' 2.7500 . . no C48 H43 3.0500 . . no C49 H43 2.8200 . . no C62 H130' 3.0700 . . no C63 H18' 2.8500 . . no C82 H15 3.0100 . . no C84 H83' 2.9900 . 3_675 no C110 H119 2.9300 . . no C111 H15 2.7600 . . no C111 H119 2.9100 . . no C112 H64' 2.9600 . 1_565 no C112 H15 3.0500 . . no C113 H110 2.9900 . . no C113 H126 2.5200 . . no C113 H17 2.7800 . . no C115 H19 2.8100 . . no C115 H131" 2.9200 . . no C117 H72 3.0800 . 2_545 no C117 H73' 3.0700 . 2_545 no C118 H72 3.1000 . 2_545 no C119 H127 3.0200 . . no C119 H111" 3.1000 . . no C122 H73 2.8100 . 2_545 no C122 H128 2.8500 . . no C122 H127" 2.8300 . . no C123 H341 3.0500 . . no C123 H73 2.8800 . 2_545 no C123 H74' 2.8700 . 2_545 no C124 H341 2.9800 . . no C124 H131 2.8300 . . no C124 H130" 2.8200 . . no C125 H115 3.0700 . . no C127 H122 2.8400 . . no C127 H71 3.1000 . 4_564 no C128 H122 3.0400 . . no C128 H341' 2.9600 . . no C129 H62' 2.9200 . . no C129 H115 2.8200 . . no C130 H62' 2.8400 . . no C130 H321 2.9100 . 2_545 no C130 H124 3.0400 . . no C131 H128' 3.0800 . 1_545 no C131 H124 2.7800 . . no C131 H115 2.8900 . . no C132 H126 2.7900 . . no C133 H62 3.0600 . 1_565 no C133 H112 3.0400 . . no C134 H112 2.7900 . . no C134 H18" 3.0400 . . no C135 H63' 3.0500 . . no C410 Fe41 3.906(4) . . no C412 C434 3.597(6) . . no C413 C47 3.352(5) . . no C413 C426 3.232(5) . . no C414 C47 3.597(5) . . no C414 C42 3.400(3) . . no C414 C421 3.492(5) . . no C415 C425 3.464(5) . . no C415 C431 3.579(6) . . no C415 C49 3.557(6) . . no C415 C429 3.532(6) . . no C415 C420 3.270(5) . . no C417 C117 3.492(6) . 4_555 no C418 C118 3.382(6) . 4_555 no C419 C41 3.161(4) . . no C419 C46 3.468(5) . . no C420 C415 3.270(5) . . no C421 C414 3.492(5) . . no C422 O13 3.274(5) . 2_645 no C425 O41 3.274(4) . . no C425 C415 3.464(5) . . no C426 C413 3.232(5) . . no C426 C432 3.413(6) . . no C429 C415 3.532(6) . . no C430 C22 3.524(8) . . no C430 Li42 3.935(9) . . no C431 C415 3.579(6) . . no C432 C435 2.555(5) . . no C432 C426 3.413(6) . . no C432 C433 2.601(6) . . no C432 N41 2.554(4) . . no C432 C413 2.384(5) . . no C433 O41 3.155(4) . . no C433 C434 2.683(6) . . no C433 C432 2.601(6) . . no C433 C435 2.880(6) . . no C433 N41 3.186(4) . . no C434 C46 3.448(5) . . no C434 C433 2.683(6) . . no C434 C435 2.493(6) . . no C434 C41 2.995(4) . . no C434 C42 3.540(4) . . no C434 N41 2.794(4) . . no C434 C412 3.597(6) . . no C435 O41 3.054(4) . . no C435 C433 2.880(6) . . no C435 C434 2.493(6) . . no C435 N41 3.391(4) . . no C435 O43 3.383(4) . . no C435 Li42 3.663(7) . . no C435 C432 2.555(5) . . no C410 H419 3.0100 . . no C411 H45 2.8000 . . no C411 H419 2.9300 . . no C412 H45 3.0800 . . no C413 H410 3.0100 . . no C413 H426 2.4900 . . no C413 H47 2.6500 . . no C414 H47 3.0800 . . no C415 H429 3.1000 . . no C415 H49" 2.8400 . . no C415 H431 2.8800 . . no C417 H84' 3.0500 . 2_645 no C418 H84' 3.0500 . 2_645 no C419 H411 3.1000 . . no C419 H427" 3.0700 . . no C422 H428" 2.8800 . . no C422 H427 2.8200 . . no C423 H81' 3.0500 . 2_645 no C424 H54' 2.9800 . . no C424 H430 2.8800 . . no C424 H431" 2.8100 . . no C425 H54' 3.0200 . . no C427 H422 2.7900 . . no C428 H422 3.1000 . . no C429 H415 2.8200 . . no C430 H424 3.0600 . . no C430 H53 3.0400 . 2_655 no C431 H424 2.7700 . . no C431 H428' 2.9600 . 1_565 no C431 H415 2.8800 . . no C432 H426 2.8500 . . no C434 H412" 2.7300 . . no C434 H48 2.9300 . . no C435 H22' 3.0300 . . no C435 H61' 2.9100 . . no Li11 C130 3.913(13) . . no Li11 O14 3.661(7) . . no Li11 C135 3.614(8) . . no Li42 C435 3.663(7) . . no Li42 C430 3.935(9) . . no Li42 O44 3.717(6) . . no Li11 H130 2.9400 . . no Li42 H430" 2.9600 . . no H111' H112' 2.5000 . . no H111" C119 3.1000 . . no H111" H119 2.1700 . . no H112' H111' 2.5000 . . no H112' H131' 2.4200 . 1_565 no H112" C15 2.8800 . . no H112" H111 2.4900 . . no H112" H15 2.5700 . . no H127' H128' 2.5400 . . no H127" C122 2.8300 . . no H127" H122 2.3200 . . no H127" C43 2.9200 . 2_555 no H127" H128 2.5300 . . no H127" C44 2.9600 . 2_555 no H128' C131 3.0800 . 1_565 no H128' H127' 2.5400 . . no H128' H131 2.6000 . 1_565 no H128" H341' 2.2800 . . no H130' H131' 2.5600 . . no H130' C62 3.0700 . . no H130' H62' 2.3700 . . no H130" H131 2.5400 . . no H130" C124 2.8200 . . no H130" C32 3.0100 . 2_545 no H130" H321 2.1800 . 2_545 no H130" H124 2.5300 . . no H131' H112' 2.4200 . 1_545 no H131' H130' 2.5600 . . no H131" H115 2.3300 . . no H131" C115 2.9200 . . no H13 C18 2.9000 . . no H13 C19 2.9000 . . no H13 H18 2.3500 . . no H13 H19" 2.3800 . . no H13 O81 2.4400 . 3_665 no H321' H332' 2.5400 . . no H321' C23 2.8500 . 2_545 no H321' H23' 2.2000 . 2_545 no H321' H332 2.4900 . . no H321' C33B 2.1400 . . no H331' C24 3.0900 . 2_545 no H15 H82 2.4600 . . no H15 H81' 2.4300 . . no H15 C82 3.0100 . . no H15 C111 2.7600 . . no H15 H112" 2.5700 . . no H15 C112 3.0500 . . no H15 H111 2.2400 . . no H332' C32 2.5800 . . no H332' H24' 2.1100 . 2_545 no H332' H24 2.5600 . 2_545 no H332' C23 2.8000 . 2_545 no H332' H321' 2.5400 . . no H332' O43 2.7400 . 2_555 no H332' H23 2.5400 . 2_545 no H332' C24 2.5500 . 2_545 no H341' C128 2.9600 . . no H341' H128" 2.2800 . . no H17 C113 2.7800 . . no H17 N11 2.4500 . . no H17 Fe11 3.3100 . . no H17 H64 2.4100 . . no H411' H412' 2.5200 . . no H18 C13 2.7600 . . no H18 H19" 2.5300 . . no H18 H13 2.3500 . . no H18' H63' 2.3600 . . no H18' H424 2.4400 . 2_645 no H18' C63 2.8500 . . no H18' H19' 2.5200 . . no H18" C134 3.0400 . . no H411" C45 2.8200 . . no H411" H45 2.3000 . . no H411" H412 2.4800 . . no H19 C115 2.8100 . . no H19 H417 2.4400 . 4_554 no H19' H18' 2.5200 . . no H19" H18 2.5300 . . no H19" O81 2.8300 . 3_665 no H19" H13 2.3800 . . no H19" C13 2.8300 . . no H412' H411' 2.5200 . . no H412" O43 2.9000 . . no H412" Fe41 3.4500 . . no H412" C434 2.7300 . . no H21' H431' 2.4400 . . no H21' O42 2.6400 . 1_565 no H427' H428' 2.5600 . . no H427' H83 2.5000 . 4_555 no H22 H430' 2.5000 . . no H22' C435 3.0300 . . no H22' H429 2.5300 . . no H427" C419 3.0700 . . no H23 H332' 2.5400 . 2_555 no H23 C33B 2.5500 . 2_555 no H23 H332 2.0500 . 2_555 no H23' O12 2.7200 . . no H23' H321' 2.2000 . 2_555 no H23' C33B 3.0500 . 2_555 no H428' H427' 2.5600 . . no H428' C431 2.9600 . 1_545 no H428' H431" 2.4400 . 1_545 no H24 H332' 2.5600 . 2_555 no H24' C33B 2.8500 . 2_555 no H24' H332' 2.1100 . 2_555 no H428" C422 2.8800 . . no H428" H427 2.5400 . . no H430' C22 2.9900 . . no H430' H431' 2.5800 . . no H430' H22 2.5000 . . no H430' H53 2.5900 . 2_655 no H430" Li42 2.9600 . . no H430" O41 2.6800 . . no H431' O42 2.7700 . 1_565 no H431' H21' 2.4400 . . no H431' H430' 2.5800 . . no H431" C424 2.8100 . . no H431" H430 2.5100 . . no H431" H428' 2.4400 . 1_565 no H431" H424 2.2800 . . no H31 C33A 3.0600 . 2_545 no H31 H332 2.1800 . . no H31 H331 2.1800 . 2_545 no H31 C33B 2.3600 . . no H31' C48 2.7500 . . no H31' H48 2.1600 . . no H43 H49 2.2900 . . no H43 H48" 2.5800 . . no H43 C48 3.0500 . . no H43 C49 2.8200 . . no H43 H72 2.5300 . 3_566 no H45 O71 2.7000 . 1_545 no H45 H411" 2.3000 . . no H45 C412 3.0800 . . no H45 C411 2.8000 . . no H45 H412 2.5900 . . no H47 N41 2.4400 . . no H47 Fe41 3.4000 . . no H47 C414 3.0800 . . no H47 C413 2.6500 . . no H48 Fe41 3.5400 . . no H48 C434 2.9300 . . no H48 H31' 2.1600 . . no H48' H49' 2.5100 . . no H48" H43 2.5800 . . no H48" C43 2.9100 . . no H48" H49 2.5200 . . no H49 H48" 2.5200 . . no H49 H43 2.2900 . . no H49 C43 2.8000 . . no H49 H74 2.5400 . . no H49' H48' 2.5100 . . no H49" C415 2.8400 . . no H49" H117 2.5700 . 4_555 no H52 H63 2.5900 . 2_655 no H52 O61 2.7400 . 2_655 no H53 H430' 2.5900 . 2_645 no H53 C430 3.0400 . 2_645 no H53' H63 2.5900 . 2_655 no H54' C424 2.9800 . . no H54' C425 3.0200 . . no H61 O42 2.8600 . . no H61' O44 2.7900 . . no H61' C435 2.9100 . . no H62 O12 2.4800 . 1_545 no H62 C133 3.0600 . 1_545 no H62' H129 2.2800 . . no H62' C129 2.9200 . . no H62' C130 2.8400 . . no H62' H130' 2.3700 . . no H63 H52 2.5900 . 2_645 no H63 H53' 2.5900 . 2_645 no H63' C18 2.9300 . . no H63' H18' 2.3600 . . no H63' C135 3.0500 . . no H63' O14 2.7700 . . no H64 C17 3.0700 . . no H64 H17 2.4100 . . no H64' C112 2.9600 . 1_545 no H64' H112 2.5300 . 1_545 no H71 C127 3.1000 . 4_565 no H72 H43 2.5300 . 3_566 no H72 C118 3.1000 . 2_555 no H72 C117 3.0800 . 2_555 no H73 C123 2.8800 . 2_555 no H73 C122 2.8100 . 2_555 no H73' C117 3.0700 . 2_555 no H74 H49 2.5400 . . no H74' C123 2.8700 . 2_555 no H74' H123 2.5100 . 2_555 no H81' C423 3.0500 . 2_655 no H81' C15 2.9500 . . no H81' H15 2.4300 . . no H82 H15 2.4600 . . no H82' H417 2.5500 . 4_564 no H83 H427' 2.5000 . 4_554 no H83' C84 2.9900 . 3_675 no H83' O81 2.7800 . 3_675 no H84' C418 3.0500 . 2_655 no H84' C417 3.0500 . 2_655 no H110 H126 2.3100 . . no H110 C113 2.9900 . . no H110 Fe11 3.4200 . . no H110 N11 2.5000 . . no H111 C15 2.7900 . . no H111 H112" 2.4900 . . no H111 H15 2.2400 . . no H112 H64' 2.5300 . 1_565 no H112 C134 2.7900 . . no H112 C133 3.0400 . . no H112 Fe11 3.4400 . . no H115 C131 2.8900 . . no H115 H131" 2.3300 . . no H115 H129 2.3100 . . no H115 C129 2.8200 . . no H115 N12 2.8600 . . no H115 C125 3.0700 . . no H116 O71 2.8400 . 4_554 no H117 H49" 2.5700 . 4_554 no H118 C44 2.8800 . 4_554 no H118 C43 2.9500 . 4_554 no H119 C11 2.9400 . . no H119 C16 2.8300 . . no H119 C110 2.9300 . . no H119 C111 2.9100 . . no H119 H111" 2.1700 . . no H122 C128 3.0400 . . no H122 H127" 2.3200 . . no H122 O43 2.8600 . 2_555 no H122 H128 2.5400 . . no H122 C127 2.8400 . . no H123 H74' 2.5100 . 2_545 no H124 H131 2.3000 . . no H124 H130" 2.5300 . . no H124 C130 3.0400 . . no H124 C131 2.7800 . . no H126 C132 2.7900 . . no H126 H110 2.3100 . . no H126 N12 2.4000 . . no H126 Fe11 3.4200 . . no H126 C113 2.5200 . . no H126 N11 2.8900 . . no H127 C119 3.0200 . . no H128 H127" 2.5300 . . no H128 H122 2.5400 . . no H128 C122 2.8500 . . no H129 H115 2.3100 . . no H129 H62' 2.2800 . . no H129 N12 2.5100 . . no H130 O11 2.6400 . . no H130 Li11 2.9400 . . no H131 H124 2.3000 . . no H131 H128' 2.6000 . 1_545 no H131 C124 2.8300 . . no H131 H130" 2.5400 . . no H321 C130 2.9100 . 2_555 no H321 C33B 2.9500 . . no H321 H130" 2.1800 . 2_555 no H331 H31 2.1800 . 2_555 no H332 C31 2.4900 . . no H332 H23 2.0500 . 2_545 no H332 H31 2.1800 . . no H332 C23 2.8200 . 2_545 no H332 H321' 2.4900 . . no H332 C32 2.5800 . . no H341 C124 2.9800 . . no H341 C123 3.0500 . . no H410 C413 3.0100 . . no H410 H426 2.3600 . . no H410 Fe41 3.3500 . . no H410 N41 2.4700 . . no H411 C419 3.1000 . . no H411 H419 2.1800 . . no H412 C45 2.9100 . . no H412 H45 2.5900 . . no H412 H411" 2.4800 . . no H415 C431 2.8800 . . no H415 H429 2.2900 . . no H415 C429 2.8200 . . no H415 N42 2.8800 . . no H415 H431 2.3400 . . no H417 C19 3.0200 . 4_555 no H417 H19 2.4400 . 4_555 no H417 H82' 2.5500 . 4_565 no H418 C14 2.8300 . 4_555 no H418 C13 2.8300 . 4_555 no H419 C41 2.9800 . . no H419 C46 2.9300 . . no H419 C410 3.0100 . . no H419 C411 2.9300 . . no H419 H411 2.1800 . . no H422 H427 2.2900 . . no H422 O13 2.8700 . 2_645 no H422 C428 3.1000 . . no H422 C427 2.7900 . . no H424 H431" 2.2800 . . no H424 C430 3.0600 . . no H424 C431 2.7700 . . no H424 H18' 2.4400 . 2_655 no H424 H430 2.5700 . . no H426 N41 2.8800 . . no H426 Fe41 3.4700 . . no H426 C432 2.8500 . . no H426 N42 2.4000 . . no H426 C413 2.4900 . . no H426 H410 2.3600 . . no H427 H422 2.2900 . . no H427 H428" 2.5400 . . no H427 C13 2.9400 . 2_645 no H427 C422 2.8200 . . no H428 O41 2.9000 . . no H429 C21 3.0000 . . no H429 C22 3.0800 . . no H429 C415 3.1000 . . no H429 N42 2.5100 . . no H429 H22' 2.5300 . . no H429 H415 2.2900 . . no H430 C424 2.8800 . . no H430 H424 2.5700 . . no H430 H431" 2.5100 . . no H431 C415 2.8800 . . no H431 H415 2.3400 . . 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) # C13 H13 O81 0.9500 2.4400 3.329(7) 156.00 3_665 yes C17 H17 N11 1.0000 2.4500 2.946(5) 110.00 . yes C47 H47 N41 1.0000 2.4400 2.928(4) 110.00 . yes C62 H62 O12 0.9900 2.4800 3.387(9) 152.00 1_545 yes C110 H110 N11 1.0000 2.5000 2.969(5) 108.00 . yes C126 H126 N12 1.0000 2.4000 2.902(5) 110.00 . yes C129 H129 N12 1.0000 2.5100 2.986(5) 109.00 . yes C410 H410 N41 1.0000 2.4700 2.947(4) 109.00 . yes C426 H426 N42 1.0000 2.4000 2.898(4) 110.00 . yes C429 H429 N42 1.0000 2.5100 2.985(4) 109.00 . yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END of Crystallographic Information File # End of Crystallographic Information File # Attachment '4.cif' # CIF-file generated for C80H110Fe2N6Si2 CP955 #============================================================================== data_CP955 _database_code_depnum_ccdc_archive 'CCDC 610251' #============================================================================== # 0. AUDIT DETAILS _audit_creation_date '2005-01-14 09:17:04' _audit_creation_method ; PLATON
option SHELXL97-2 & Manual Editing ; _audit_update_record ; ? ; _publ_section_exptl_refinement ; Some atoms showed unrealistic displacement parameters when allowed to vary anisotropically, suggesting dynamic disorder (dynamic means that the smeared electron density is due to fluctuations of the atomic positions within each unit cell). The smeared electron density for C230 and C231 has been described by two site occupancy factors with separately refined displacement parameters. The s.o.f. of the major fraction of the component of the disorder model refined to a value of 0.612(10). The hydrogen atom coordinates and isotropic displacement parameters were refined, except those belonging to the disordered C-atoms, which were allowed to ride on their carrier atoms with an isotropic displacement parameter related to the equivalent displacement parameter of their carrier atoms. ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2000). Acta Cryst. B58, 380-388. Beurskens, P.T., Beurskens, G., Gelder, R. de Garc\'ia-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. Bondi, A. (1964). J. Phys. Chem. 68, 441-451. 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. (2004). 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. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. ; _publ_section_figure_captions ; Fig. 1. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 2. Molecular packing viewed down unit cell axes. Fig. 3. 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. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H55 Fe N3 Si' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C40 H55 Fe N3 Si' _chemical_formula_iupac ? _chemical_formula_weight 661.82 _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 Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 22.329(1) _cell_length_b 17.831(1) _cell_length_c 20.489(1) _cell_angle_alpha 90 _cell_angle_beta 109.342(1) _cell_angle_gamma 90 _cell_volume 7697.2(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 9178 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 26.72 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 9178 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.24 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.142 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2848 _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 0.8103 _exptl_absorpt_correction_T_max 0.8992 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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; CCD area detector ; _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 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 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 60961 _diffrn_reflns_av_R_equivalents 0.0609 _diffrn_reflns_av_sigmaI/netI 0.0623 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.59 _diffrn_reflns_theta_max 26.37 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _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 15636 _reflns_number_gt 10993 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART, Bruker Version 5.624, 2001' _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, 2004) PLATON (Spek, 2003) ; _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 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^)+(0.0509P)^2^+0.0148P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _chemical_absolute_configuration ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 15636 _refine_ls_number_parameters 1250 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0756 _refine_ls_R_factor_gt 0.0440 _refine_ls_wR_factor_ref 0.1057 _refine_ls_wR_factor_gt 0.0943 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.462 _refine_diff_density_min -0.249 _refine_diff_density_rms 0.059 _vrn_publ_code_squeezed_elec 0.0 _vrn_publ_code_void_volume 73.0 _vrn_publ_code_frame_time_sec 10.0 _vrn_publ_code_meas_time_hour 8.0 #=============================================================================== # 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 Fe1 Fe Uani 0.45088(1) 0.47420(2) 0.32793(2) 1.000 0.0155(1) . . Si1 Si Uani 0.51586(3) 0.63788(3) 0.39613(3) 1.000 0.0207(2) . . N11 N Uani 0.41010(8) 0.45694(9) 0.22164(9) 1.000 0.0142(5) . . N12 N Uani 0.36945(8) 0.40418(9) 0.29569(9) 1.000 0.0146(5) . . N13 N Uani 0.52514(8) 0.39405(9) 0.36593(9) 1.000 0.0180(6) . . C11 C Uani 0.40222(10) 0.49430(11) 0.15795(10) 1.000 0.0149(6) . . C12 C Uani 0.34829(10) 0.53982(11) 0.12617(11) 1.000 0.0175(7) . . C13 C Uani 0.34491(11) 0.57815(12) 0.06576(12) 1.000 0.0204(7) . . C14 C Uani 0.39307(12) 0.57426(12) 0.03765(12) 1.000 0.0245(8) . . C15 C Uani 0.44587(11) 0.53085(12) 0.06943(12) 1.000 0.0206(7) . . C16 C Uani 0.45105(10) 0.48997(11) 0.12892(11) 1.000 0.0169(7) . . C17 C Uani 0.29719(10) 0.55329(12) 0.15913(12) 1.000 0.0195(7) . . C18 C Uani 0.22997(13) 0.5583(2) 0.10700(17) 1.000 0.0432(10) . . C19 C Uani 0.31418(16) 0.62345(15) 0.20431(19) 1.000 0.0408(11) . . C110 C Uani 0.51012(11) 0.44376(12) 0.16505(12) 1.000 0.0199(7) . . C111 C Uani 0.54204(14) 0.41090(15) 0.11632(15) 1.000 0.0300(9) . . C112 C Uani 0.55795(12) 0.49069(14) 0.22174(14) 1.000 0.0274(8) . . C113 C Uani 0.36575(10) 0.40996(10) 0.23011(11) 1.000 0.0139(6) . . C114 C Uani 0.32113(10) 0.36716(10) 0.17121(10) 1.000 0.0143(6) . . C115 C Uani 0.25737(11) 0.35796(12) 0.16414(12) 1.000 0.0181(7) . . C116 C Uani 0.21725(12) 0.31811(12) 0.10811(12) 1.000 0.0223(7) . . C117 C Uani 0.24095(12) 0.28568(12) 0.06036(12) 1.000 0.0235(7) . . C118 C Uani 0.30457(12) 0.29366(12) 0.06746(12) 1.000 0.0229(8) . . C119 C Uani 0.34427(11) 0.33488(11) 0.12220(11) 1.000 0.0169(7) . . C120 C Uani 0.33128(9) 0.35768(11) 0.32257(10) 1.000 0.0145(6) . . C121 C Uani 0.28840(10) 0.39361(11) 0.34983(11) 1.000 0.0180(7) . . C122 C Uani 0.25376(11) 0.35010(12) 0.38107(12) 1.000 0.0203(7) . . C123 C Uani 0.26112(11) 0.27304(12) 0.38647(12) 1.000 0.0214(7) . . C124 C Uani 0.30332(10) 0.23860(12) 0.35994(11) 1.000 0.0196(7) . . C125 C Uani 0.33913(10) 0.27879(11) 0.32768(11) 1.000 0.0161(6) . . C126 C Uani 0.27775(11) 0.47818(12) 0.34346(12) 1.000 0.0205(7) . . C127 C Uani 0.21031(12) 0.49787(14) 0.29662(15) 1.000 0.0282(8) . . C128 C Uani 0.29151(15) 0.51549(15) 0.41410(15) 1.000 0.0327(9) . . C129 C Uani 0.38385(10) 0.23577(11) 0.29946(11) 1.000 0.0172(7) . . C130 C Uani 0.43441(12) 0.19352(13) 0.35692(13) 1.000 0.0227(8) . . C131 C Uani 0.34746(12) 0.18130(13) 0.24201(12) 1.000 0.0222(7) . . C132 C Uani 0.56262(12) 0.39882(13) 0.43229(12) 1.000 0.0249(8) . . C133 C Uani 0.60663(12) 0.34496(13) 0.46415(13) 1.000 0.0284(8) . . C134 C Uani 0.61342(11) 0.28319(12) 0.42692(12) 1.000 0.0238(7) . . C135 C Uani 0.57577(11) 0.27780(12) 0.35835(12) 1.000 0.0234(8) . . C136 C Uani 0.53284(11) 0.33394(12) 0.33016(12) 1.000 0.0199(7) . . C137 C Uani 0.45776(12) 0.56336(12) 0.39311(12) 1.000 0.0206(8) . . C138 C Uani 0.59658(12) 0.59831(15) 0.41154(15) 1.000 0.0295(9) . . C139 C Uani 0.49165(14) 0.69039(15) 0.31193(14) 1.000 0.0313(9) . . C140 C Uani 0.52511(16) 0.70824(16) 0.46706(16) 1.000 0.0383(10) . . H13 H Uiso 0.3086(11) 0.6050(12) 0.0457(11) 1.000 0.022(6) . . H14 H Uiso 0.3903(10) 0.6014(12) -0.0043(12) 1.000 0.023(6) . . H15 H Uiso 0.4786(10) 0.5284(11) 0.0509(11) 1.000 0.016(6) . . H17 H Uiso 0.2972(10) 0.5113(12) 0.1899(11) 1.000 0.021(6) . . H18 H Uiso 0.2234(13) 0.5996(16) 0.0770(16) 1.000 0.052(9) . . H18' H Uiso 0.1968(13) 0.5614(14) 0.1300(14) 1.000 0.050(8) . . H18" H Uiso 0.2198(18) 0.509(2) 0.074(2) 1.000 0.117(15) . . H19 H Uiso 0.3581(14) 0.6196(14) 0.2376(14) 1.000 0.046(9) . . H19' H Uiso 0.2840(12) 0.6338(13) 0.2267(13) 1.000 0.039(7) . . H19" H Uiso 0.3169(13) 0.6678(16) 0.1774(14) 1.000 0.050(8) . . H110 H Uiso 0.4975(9) 0.4010(11) 0.1883(10) 1.000 0.010(5) . . H111 H Uiso 0.5616(12) 0.4497(14) 0.0947(13) 1.000 0.040(7) . . H111' H Uiso 0.5135(12) 0.3853(14) 0.0801(14) 1.000 0.038(8) . . H111" H Uiso 0.5750(12) 0.3792(13) 0.1410(12) 1.000 0.029(7) . . H112 H Uiso 0.5753(10) 0.5296(13) 0.2016(12) 1.000 0.025(6) . . H112' H Uiso 0.5942(12) 0.4584(14) 0.2508(13) 1.000 0.039(7) . . H112" H Uiso 0.5381(12) 0.5141(13) 0.2513(13) 1.000 0.035(7) . . H115 H Uiso 0.2426(10) 0.3787(11) 0.1965(11) 1.000 0.015(6) . . H116 H Uiso 0.1751(10) 0.3144(11) 0.1046(10) 1.000 0.013(6) . . H117 H Uiso 0.2135(10) 0.2567(12) 0.0214(12) 1.000 0.022(6) . . H118 H Uiso 0.3223(10) 0.2709(12) 0.0363(12) 1.000 0.022(6) . . H119 H Uiso 0.3885(10) 0.3389(11) 0.1273(10) 1.000 0.013(5) . . H122 H Uiso 0.2246(11) 0.3739(12) 0.3998(12) 1.000 0.027(6) . . H123 H Uiso 0.2360(10) 0.2429(12) 0.4074(11) 1.000 0.021(6) . . H124 H Uiso 0.3100(10) 0.1870(13) 0.3656(11) 1.000 0.026(6) . . H126 H Uiso 0.3070(10) 0.5001(11) 0.3238(10) 1.000 0.016(6) . . H127 H Uiso 0.2010(10) 0.4757(12) 0.2495(12) 1.000 0.024(6) . . H127' H Uiso 0.2050(11) 0.5529(14) 0.2915(12) 1.000 0.031(7) . . H127" H Uiso 0.1812(13) 0.4813(14) 0.3179(14) 1.000 0.046(8) . . H128 H Uiso 0.2631(11) 0.4974(13) 0.4375(12) 1.000 0.028(7) . . H128' H Uiso 0.2831(11) 0.5679(14) 0.4087(12) 1.000 0.031(7) . . H128" H Uiso 0.3347(13) 0.5056(13) 0.4413(13) 1.000 0.037(7) . . H129 H Uiso 0.4047(9) 0.2709(11) 0.2793(10) 1.000 0.012(5) . . H130 H Uiso 0.4618(10) 0.2267(11) 0.3946(11) 1.000 0.016(6) . . H130' H Uiso 0.4665(10) 0.1685(12) 0.3387(11) 1.000 0.020(6) . . H130" H Uiso 0.4130(10) 0.1564(12) 0.3781(12) 1.000 0.026(6) . . H131 H Uiso 0.3233(10) 0.1433(12) 0.2585(11) 1.000 0.018(6) . . H131' H Uiso 0.3764(11) 0.1540(13) 0.2223(12) 1.000 0.028(6) . . H131" H Uiso 0.3161(11) 0.2075(13) 0.2064(12) 1.000 0.031(7) . . H132 H Uiso 0.5563(11) 0.4427(13) 0.4556(12) 1.000 0.032(7) . . H133 H Uiso 0.6299(11) 0.3495(13) 0.5095(13) 1.000 0.029(7) . . H134 H Uiso 0.6432(11) 0.2419(13) 0.4490(12) 1.000 0.029(6) . . H135 H Uiso 0.5795(10) 0.2357(12) 0.3306(11) 1.000 0.018(6) . . H136 H Uiso 0.5059(10) 0.3306(11) 0.2856(12) 1.000 0.019(6) . . H137 H Uiso 0.4172(12) 0.5854(13) 0.3825(12) 1.000 0.033(7) . . H137' H Uiso 0.4670(10) 0.5444(12) 0.4386(12) 1.000 0.025(6) . . H138 H Uiso 0.6132(13) 0.5781(15) 0.4585(15) 1.000 0.049(8) . . H138' H Uiso 0.6241(12) 0.6352(14) 0.4081(12) 1.000 0.033(7) . . H138" H Uiso 0.5994(12) 0.5588(15) 0.3772(14) 1.000 0.048(8) . . H139 H Uiso 0.4851(12) 0.6592(15) 0.2739(14) 1.000 0.046(8) . . H139' H Uiso 0.5232(13) 0.7275(15) 0.3110(13) 1.000 0.045(8) . . H139" H Uiso 0.4520(14) 0.7226(16) 0.3068(15) 1.000 0.062(9) . . H140 H Uiso 0.4869(13) 0.7294(14) 0.4647(13) 1.000 0.039(8) . . H140' H Uiso 0.5519(14) 0.7464(16) 0.4642(14) 1.000 0.056(9) . . H140" H Uiso 0.5406(13) 0.6765(16) 0.5129(15) 1.000 0.054(9) . . Fe2 Fe Uani 0.05441(1) 0.88044(2) 0.16405(2) 1.000 0.0184(1) . . Si2 Si Uani -0.02226(3) 0.72481(4) 0.11263(3) 1.000 0.0243(2) . . N21 N Uani 0.13735(8) 0.94580(9) 0.19803(9) 1.000 0.0162(6) . . N22 N Uani 0.09356(8) 0.89814(9) 0.27093(9) 1.000 0.0169(6) . . N23 N Uani -0.01619(9) 0.96374(10) 0.12399(9) 1.000 0.0217(6) . . C21 C Uani 0.17624(10) 0.98915(11) 0.16986(10) 1.000 0.0158(6) . . C22 C Uani 0.16687(10) 1.06706(11) 0.15778(11) 1.000 0.0193(7) . . C23 C Uani 0.20190(11) 1.10340(13) 0.12214(12) 1.000 0.0241(8) . . C24 C Uani 0.24505(12) 1.06548(13) 0.09911(13) 1.000 0.0279(8) . . C25 C Uani 0.25443(11) 0.98932(13) 0.11194(12) 1.000 0.0240(8) . . C26 C Uani 0.22056(10) 0.95012(12) 0.14679(11) 1.000 0.0196(7) . . C27 C Uani 0.12125(11) 1.11224(12) 0.18316(12) 1.000 0.0210(7) . . C28 C Uani 0.15774(13) 1.16832(13) 0.23904(14) 1.000 0.0271(8) . . C29 C Uani 0.07051(13) 1.15168(14) 0.12395(14) 1.000 0.0280(8) . . C210 C Uani 0.23188(11) 0.86610(12) 0.16037(12) 1.000 0.0212(7) . . C211 C Uani 0.29962(13) 0.84907(15) 0.20639(15) 1.000 0.0303(9) . . C212 C Uani 0.21533(14) 0.82199(14) 0.09291(14) 1.000 0.0307(8) . . C213 C Uani 0.13971(10) 0.94239(11) 0.26354(11) 1.000 0.0160(7) . . C214 C Uani 0.18603(10) 0.98373(11) 0.32206(11) 1.000 0.0172(7) . . C215 C Uani 0.16587(12) 1.01543(12) 0.37359(12) 1.000 0.0225(8) . . C216 C Uani 0.20858(13) 1.05291(13) 0.42885(13) 1.000 0.0272(8) . . C217 C Uani 0.27192(12) 1.05812(12) 0.43445(13) 1.000 0.0262(8) . . C218 C Uani 0.29244(12) 1.02761(12) 0.38351(12) 1.000 0.0223(7) . . C219 C Uani 0.24938(11) 0.99127(11) 0.32718(12) 1.000 0.0196(7) . . C220 C Uani 0.09832(10) 0.86286(11) 0.33493(11) 1.000 0.0175(7) . . C221 C Uani 0.15177(10) 0.81855(11) 0.37065(11) 1.000 0.0178(7) . . C222 C Uani 0.15407(12) 0.78618(13) 0.43322(13) 1.000 0.0259(8) . . C223 C Uani 0.10498(13) 0.79378(14) 0.45944(14) 1.000 0.0339(9) . . C224 C Uani 0.05146(13) 0.83313(14) 0.42220(14) 1.000 0.0342(9) . . C225 C Uani 0.04690(11) 0.86775(12) 0.35979(13) 1.000 0.0272(8) . . C226 C Uani 0.20355(10) 0.79973(12) 0.34010(12) 1.000 0.0194(7) . . C227 C Uani 0.26973(14) 0.7983(2) 0.39309(17) 1.000 0.0455(10) . . C228 C Uani 0.18773(19) 0.72547(17) 0.3008(2) 1.000 0.0504(13) . . C229 C Uani -0.01403(15) 0.90826(18) 0.31895(18) 1.000 0.0461(11) . . C230A C Uani -0.0745(3) 0.8503(3) 0.3013(3) 0.612(10) 0.0359(18) . . C230B C Uani -0.0563(4) 0.8719(5) 0.2743(6) 0.388(10) 0.040(3) . . C231A C Uani -0.0265(3) 0.9757(3) 0.3442(4) 0.612(10) 0.044(2) . . C231B C Uani -0.0411(4) 0.9555(5) 0.3776(4) 0.388(10) 0.032(3) . . C232 C Uani -0.02816(11) 1.01924(12) 0.16207(12) 1.000 0.0215(7) . . C233 C Uani -0.07428(12) 1.07304(14) 0.13492(14) 1.000 0.0293(8) . . C234 C Uani -0.10972(13) 1.06951(15) 0.06577(14) 1.000 0.0344(9) . . C235 C Uani -0.09796(13) 1.01352(15) 0.02572(14) 1.000 0.0339(9) . . C236 C Uani -0.05102(12) 0.96138(14) 0.05634(13) 1.000 0.0294(8) . . C237 C Uani 0.04135(11) 0.78574(13) 0.10458(13) 1.000 0.0211(8) . . C238 C Uani -0.09599(13) 0.7811(2) 0.10308(19) 1.000 0.0447(11) . . C239 C Uani 0.00316(15) 0.67877(18) 0.19966(15) 1.000 0.0372(10) . . C240 C Uani -0.04633(17) 0.64883(17) 0.04576(16) 1.000 0.0422(10) . . H23 H Uiso 0.1956(10) 1.1542(12) 0.1132(11) 1.000 0.019(6) . . H24 H Uiso 0.2669(11) 1.0923(13) 0.0750(12) 1.000 0.033(7) . . H25 H Uiso 0.2830(11) 0.9626(13) 0.0951(12) 1.000 0.030(7) . . H27 H Uiso 0.0993(9) 1.0783(11) 0.2044(10) 1.000 0.012(5) . . H28 H Uiso 0.1895(12) 1.1429(13) 0.2789(13) 1.000 0.034(7) . . H28' H Uiso 0.1266(12) 1.1998(13) 0.2573(12) 1.000 0.037(7) . . H28" H Uiso 0.1782(12) 1.2044(14) 0.2191(13) 1.000 0.042(8) . . H29 H Uiso 0.0902(11) 1.1891(13) 0.1031(12) 1.000 0.028(6) . . H29' H Uiso 0.0418(9) 1.1761(10) 0.1468(10) 1.000 0.005(5) . . H29" H Uiso 0.0457(11) 1.1156(13) 0.0919(13) 1.000 0.033(7) . . H210 H Uiso 0.2040(9) 0.8477(10) 0.1837(10) 1.000 0.010(5) . . H211 H Uiso 0.3290(12) 0.8629(13) 0.1856(13) 1.000 0.030(7) . . H211' H Uiso 0.3061(11) 0.7960(14) 0.2159(12) 1.000 0.036(7) . . H211" H Uiso 0.3101(10) 0.8733(12) 0.2519(12) 1.000 0.024(6) . . H212 H Uiso 0.1726(12) 0.8327(13) 0.0635(13) 1.000 0.034(7) . . H212' H Uiso 0.2206(11) 0.7685(14) 0.1025(12) 1.000 0.031(7) . . H212" H Uiso 0.2425(12) 0.8358(14) 0.0666(13) 1.000 0.039(8) . . H215 H Uiso 0.1254(10) 1.0116(11) 0.3704(11) 1.000 0.016(6) . . H216 H Uiso 0.1936(11) 1.0745(13) 0.4608(13) 1.000 0.033(7) . . H217 H Uiso 0.2996(11) 1.0831(12) 0.4719(12) 1.000 0.028(7) . . H218 H Uiso 0.3356(11) 1.0304(11) 0.3858(11) 1.000 0.023(6) . . H219 H Uiso 0.2633(9) 0.9712(10) 0.2922(10) 1.000 0.011(5) . . H222 H Uiso 0.1895(10) 0.7562(12) 0.4576(11) 1.000 0.022(6) . . H223 H Uiso 0.1044(10) 0.7738(12) 0.5013(12) 1.000 0.027(6) . . H224 H Uiso 0.0182(12) 0.8379(13) 0.4384(13) 1.000 0.036(7) . . H226 H Uiso 0.2041(9) 0.8347(11) 0.3070(10) 1.000 0.009(5) . . H227 H Uiso 0.2795(15) 0.8518(19) 0.4216(18) 1.000 0.082(11) . . H227' H Uiso 0.3017(13) 0.7892(14) 0.3704(14) 1.000 0.045(8) . . H227" H Uiso 0.2735(14) 0.7610(17) 0.4226(17) 1.000 0.061(10) . . H228 H Uiso 0.1838(15) 0.6872(18) 0.3283(16) 1.000 0.065(11) . . H228' H Uiso 0.2204(14) 0.7149(15) 0.2802(14) 1.000 0.051(8) . . H228" H Uiso 0.1451(18) 0.7287(19) 0.2650(19) 1.000 0.089(13) . . H229 H Uiso -0.0103(18) 0.926(2) 0.287(2) 1.000 0.096(15) . . H232 H Uiso -0.0040(10) 1.0215(11) 0.2077(12) 1.000 0.016(6) . . H233 H Uiso -0.0807(12) 1.1103(14) 0.1647(14) 1.000 0.046(8) . . H234 H Uiso -0.1416(11) 1.1066(13) 0.0464(12) 1.000 0.033(7) . . H235 H Uiso -0.1206(12) 1.0078(14) -0.0192(14) 1.000 0.042(8) . . H236 H Uiso -0.0390(11) 0.9209(14) 0.0293(13) 1.000 0.039(7) . . H237 H Uiso 0.0336(11) 0.8001(13) 0.0557(13) 1.000 0.034(7) . . H237' H Uiso 0.0807(12) 0.7565(13) 0.1184(12) 1.000 0.033(7) . . H238 H Uiso -0.0892(14) 0.8224(18) 0.1393(17) 1.000 0.073(11) . . H238' H Uiso -0.1244(15) 0.7472(17) 0.1104(16) 1.000 0.069(10) . . H238" H Uiso -0.1136(13) 0.8027(16) 0.0538(16) 1.000 0.060(9) . . H239 H Uiso 0.0395(13) 0.6417(15) 0.2049(13) 1.000 0.045(8) . . H239' H Uiso -0.0290(13) 0.6473(15) 0.2051(14) 1.000 0.046(8) . . H239" H Uiso 0.0185(13) 0.7133(16) 0.2374(15) 1.000 0.052(9) . . H240 H Uiso -0.0644(12) 0.6719(14) 0.0010(15) 1.000 0.047(8) . . H240' H Uiso -0.0781(13) 0.6164(15) 0.0541(14) 1.000 0.047(8) . . H240" H Uiso -0.0109(14) 0.6176(15) 0.0465(14) 1.000 0.049(9) . . H2301 H Uiso -0.11143 0.87282 0.26652 0.612(10) 0.0534 . . H2301' H Uiso -0.08461 0.84021 0.34354 0.612(10) 0.0534 . . H2301" H Uiso -0.06358 0.80313 0.28337 0.612(10) 0.0534 . . H2302 H Uiso -0.07432 0.83417 0.29722 0.388(10) 0.0603 . . H2302' H Uiso -0.03764 0.84684 0.24295 0.388(10) 0.0603 . . H2302" H Uiso -0.08982 0.90613 0.24775 0.388(10) 0.0603 . . H2311 H Uiso -0.06734 0.99510 0.31405 0.612(10) 0.0664 . . H2311' H Uiso 0.00719 1.01160 0.34553 0.612(10) 0.0664 . . H2311" H Uiso -0.02809 0.96867 0.39101 0.612(10) 0.0664 . . H2312 H Uiso -0.07428 0.99101 0.35283 0.388(10) 0.0476 . . H2312' H Uiso -0.00577 0.98274 0.41051 0.388(10) 0.0476 . . H2312" H Uiso -0.05843 0.91934 0.40263 0.388(10) 0.0476 . . 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 Fe2 0.0156(2) 0.0177(2) 0.0194(2) -0.0031(1) 0.0023(1) -0.0004(1) Si2 0.0206(3) 0.0310(3) 0.0206(4) 0.0000(3) 0.0061(3) -0.0078(3) N21 0.0166(10) 0.0159(9) 0.0154(10) 0.0002(7) 0.0042(8) -0.0010(7) N22 0.0154(10) 0.0175(9) 0.0167(10) 0.0021(7) 0.0040(8) -0.0003(7) N23 0.0198(10) 0.0253(10) 0.0178(10) 0.0009(8) 0.0034(9) 0.0014(8) C230A 0.027(3) 0.029(2) 0.051(4) 0.010(2) 0.012(3) -0.003(2) C231A 0.044(3) 0.026(3) 0.055(5) -0.005(3) 0.006(3) 0.009(2) C21 0.0166(12) 0.0198(10) 0.0076(11) -0.0019(8) -0.0006(9) -0.0046(9) C22 0.0214(12) 0.0197(11) 0.0134(12) -0.0025(9) 0.0013(10) -0.0043(9) C23 0.0282(14) 0.0193(12) 0.0228(13) 0.0018(10) 0.0058(11) -0.0064(10) C24 0.0283(14) 0.0315(13) 0.0265(14) 0.0006(11) 0.0125(12) -0.0106(11) C25 0.0192(13) 0.0295(13) 0.0255(14) -0.0052(10) 0.0102(11) -0.0009(10) C26 0.0182(12) 0.0212(11) 0.0166(12) -0.0030(9) 0.0022(10) -0.0040(9) C27 0.0240(13) 0.0184(11) 0.0207(13) -0.0003(9) 0.0077(11) -0.0023(10) C28 0.0339(15) 0.0204(12) 0.0261(15) -0.0040(10) 0.0089(13) -0.0012(11) C29 0.0297(15) 0.0266(13) 0.0260(15) 0.0012(11) 0.0070(12) 0.0008(12) C210 0.0207(13) 0.0214(11) 0.0225(13) -0.0006(10) 0.0084(11) 0.0013(9) C211 0.0271(15) 0.0290(14) 0.0290(16) -0.0093(12) 0.0014(13) 0.0050(11) C212 0.0338(16) 0.0250(13) 0.0277(15) -0.0043(11) 0.0026(13) -0.0008(12) C213 0.0163(12) 0.0135(10) 0.0168(12) 0.0037(9) 0.0035(10) 0.0030(9) C214 0.0205(12) 0.0144(10) 0.0153(12) 0.0039(9) 0.0041(10) 0.0005(9) C215 0.0235(14) 0.0219(12) 0.0224(13) 0.0015(10) 0.0082(11) -0.0019(10) C216 0.0390(16) 0.0257(12) 0.0181(13) -0.0053(10) 0.0111(12) -0.0044(11) C217 0.0363(16) 0.0178(11) 0.0179(13) -0.0010(10) 0.0001(12) -0.0056(10) C218 0.0207(13) 0.0189(11) 0.0251(14) 0.0010(10) 0.0046(11) -0.0019(10) C219 0.0236(13) 0.0158(10) 0.0199(13) -0.0007(9) 0.0080(11) 0.0011(9) C220 0.0183(12) 0.0146(10) 0.0178(12) 0.0017(9) 0.0034(10) -0.0032(9) C221 0.0186(12) 0.0156(10) 0.0182(12) 0.0009(9) 0.0047(10) -0.0001(9) C222 0.0261(14) 0.0263(12) 0.0252(14) 0.0089(10) 0.0082(11) 0.0064(10) C223 0.0390(17) 0.0410(15) 0.0280(15) 0.0168(12) 0.0195(13) 0.0074(12) C224 0.0336(16) 0.0361(14) 0.0424(17) 0.0128(12) 0.0252(14) 0.0076(12) C225 0.0271(14) 0.0219(12) 0.0375(15) 0.0127(10) 0.0173(12) 0.0054(10) C226 0.0172(12) 0.0182(11) 0.0217(13) 0.0039(10) 0.0050(10) 0.0018(9) C227 0.0213(16) 0.081(2) 0.0337(18) 0.0168(17) 0.0083(14) 0.0073(15) C228 0.057(2) 0.0308(16) 0.084(3) -0.0249(17) 0.051(2) -0.0117(15) C229 0.0348(18) 0.0552(19) 0.062(2) 0.0436(18) 0.0346(18) 0.0238(15) C232 0.0205(13) 0.0258(12) 0.0164(13) 0.0021(10) 0.0038(11) 0.0011(10) C233 0.0302(15) 0.0305(13) 0.0289(15) 0.0006(11) 0.0122(12) 0.0066(11) C234 0.0306(15) 0.0375(15) 0.0312(16) 0.0082(12) 0.0051(13) 0.0128(12) C235 0.0319(16) 0.0427(16) 0.0179(14) 0.0032(12) -0.0041(12) 0.0063(12) C236 0.0327(15) 0.0314(13) 0.0194(14) -0.0016(11) 0.0024(12) 0.0039(11) C237 0.0179(13) 0.0250(12) 0.0216(14) -0.0054(10) 0.0080(11) -0.0039(10) C238 0.0193(15) 0.065(2) 0.051(2) 0.0136(18) 0.0131(15) -0.0033(14) C239 0.0394(18) 0.0452(17) 0.0263(16) 0.0041(13) 0.0099(14) -0.0041(15) C240 0.049(2) 0.0390(16) 0.0349(18) -0.0060(14) 0.0088(16) -0.0261(16) C231B 0.037(5) 0.034(4) 0.030(5) 0.009(3) 0.020(4) 0.023(3) C230B 0.015(4) 0.046(5) 0.046(6) -0.011(5) -0.009(4) 0.008(4) Fe1 0.0159(2) 0.0153(2) 0.0149(2) -0.0024(1) 0.0046(1) -0.0016(1) Si1 0.0244(4) 0.0174(3) 0.0190(3) -0.0016(3) 0.0054(3) -0.0036(3) N11 0.0152(9) 0.0153(8) 0.0129(10) 0.0008(7) 0.0058(8) -0.0003(7) N12 0.0143(9) 0.0145(8) 0.0156(10) -0.0011(7) 0.0059(8) -0.0018(7) N13 0.0191(10) 0.0197(9) 0.0158(10) 0.0012(8) 0.0066(8) -0.0028(7) C11 0.0183(12) 0.0123(10) 0.0141(11) -0.0024(8) 0.0054(9) -0.0043(8) C12 0.0196(12) 0.0137(10) 0.0183(12) -0.0016(9) 0.0050(10) -0.0022(9) C13 0.0226(13) 0.0181(11) 0.0178(12) 0.0035(9) 0.0032(11) 0.0038(10) C14 0.0346(15) 0.0215(12) 0.0178(13) 0.0057(10) 0.0093(11) 0.0007(10) C15 0.0237(13) 0.0222(11) 0.0188(13) 0.0002(9) 0.0109(11) -0.0019(10) C16 0.0183(12) 0.0144(10) 0.0172(12) -0.0022(9) 0.0050(10) -0.0020(9) C17 0.0200(12) 0.0167(11) 0.0224(13) 0.0039(9) 0.0079(10) 0.0027(9) C18 0.0195(15) 0.072(2) 0.0382(18) 0.0151(17) 0.0097(14) 0.0070(14) C19 0.045(2) 0.0287(15) 0.063(2) -0.0174(14) 0.0373(19) -0.0062(13) C110 0.0224(13) 0.0171(11) 0.0233(13) 0.0038(9) 0.0116(11) 0.0000(9) C111 0.0288(16) 0.0318(14) 0.0338(16) -0.0015(13) 0.0161(14) 0.0050(12) C112 0.0215(14) 0.0280(13) 0.0299(15) 0.0005(12) 0.0048(12) 0.0008(11) C113 0.0130(11) 0.0115(10) 0.0170(12) 0.0001(8) 0.0048(9) 0.0034(8) C114 0.0180(12) 0.0109(10) 0.0124(11) 0.0032(8) 0.0028(9) 0.0004(8) C115 0.0210(13) 0.0182(11) 0.0156(12) 0.0013(9) 0.0066(10) -0.0007(9) C116 0.0189(13) 0.0251(12) 0.0202(13) 0.0048(10) 0.0027(11) -0.0063(10) C117 0.0308(14) 0.0214(12) 0.0140(12) 0.0011(9) 0.0015(11) -0.0082(10) C118 0.0341(15) 0.0181(11) 0.0171(13) 0.0001(9) 0.0094(11) -0.0008(10) C119 0.0182(12) 0.0157(10) 0.0172(12) 0.0041(9) 0.0063(10) -0.0005(9) C120 0.0140(11) 0.0178(10) 0.0094(11) 0.0005(8) 0.0010(9) -0.0034(8) C121 0.0168(12) 0.0207(11) 0.0142(12) -0.0001(9) 0.0021(10) -0.0008(9) C122 0.0191(12) 0.0259(12) 0.0184(12) -0.0006(10) 0.0094(10) 0.0004(10) C123 0.0212(13) 0.0247(12) 0.0195(13) 0.0033(10) 0.0083(10) -0.0049(10) C124 0.0225(13) 0.0170(11) 0.0184(13) 0.0016(9) 0.0055(10) -0.0009(9) C125 0.0174(12) 0.0179(10) 0.0111(11) -0.0010(8) 0.0023(9) -0.0023(9) C126 0.0185(12) 0.0183(11) 0.0268(14) -0.0025(10) 0.0103(11) -0.0008(9) C127 0.0264(15) 0.0245(13) 0.0315(16) -0.0015(11) 0.0065(12) 0.0066(11) C128 0.0371(18) 0.0259(14) 0.0312(16) -0.0091(12) 0.0060(14) 0.0020(12) C129 0.0209(12) 0.0159(10) 0.0168(12) -0.0006(9) 0.0089(10) -0.0010(9) C130 0.0233(13) 0.0233(12) 0.0218(14) -0.0006(10) 0.0077(11) 0.0027(10) C131 0.0302(14) 0.0169(11) 0.0194(13) -0.0022(10) 0.0082(12) -0.0001(10) C132 0.0320(14) 0.0207(12) 0.0194(13) -0.0030(10) 0.0049(11) 0.0008(10) C133 0.0314(15) 0.0274(13) 0.0173(14) -0.0005(10) -0.0042(12) 0.0011(11) C134 0.0211(13) 0.0193(11) 0.0281(14) 0.0027(10) 0.0041(11) 0.0007(10) C135 0.0236(13) 0.0215(12) 0.0258(14) -0.0033(10) 0.0091(11) -0.0006(10) C136 0.0200(12) 0.0233(12) 0.0153(13) -0.0022(9) 0.0042(10) -0.0011(10) C137 0.0240(14) 0.0216(12) 0.0164(13) -0.0047(10) 0.0071(11) -0.0024(10) C138 0.0261(15) 0.0301(14) 0.0303(16) 0.0036(12) 0.0068(12) -0.0049(12) C139 0.0350(16) 0.0283(14) 0.0285(16) 0.0073(12) 0.0076(13) -0.0011(12) C140 0.049(2) 0.0264(14) 0.0421(19) -0.0144(13) 0.0187(16) -0.0133(14) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's 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 Fe2 N21 2.1021(18) . . yes Fe2 N22 2.0955(18) . . yes Fe2 N23 2.1232(19) . . yes Fe2 C237 2.046(2) . . yes Fe1 N11 2.0864(18) . . yes Fe1 N12 2.1226(18) . . yes Fe1 N13 2.1314(18) . . yes Fe1 C137 2.049(2) . . yes Si2 C240 1.875(3) . . yes Si2 C237 1.839(3) . . yes Si2 C238 1.882(3) . . yes Si2 C239 1.872(3) . . yes Si1 C138 1.863(3) . . yes Si1 C139 1.878(3) . . yes Si1 C140 1.879(3) . . yes Si1 C137 1.844(3) . . yes N21 C21 1.420(3) . . yes N21 C213 1.327(3) . . yes N22 C213 1.346(3) . . yes N22 C220 1.426(3) . . yes N23 C236 1.347(3) . . yes N23 C232 1.341(3) . . yes N11 C113 1.351(3) . . yes N11 C11 1.423(3) . . yes N12 C120 1.424(3) . . yes N12 C113 1.323(3) . . yes N13 C132 1.343(3) . . yes N13 C136 1.341(3) . . yes C230A C229 1.643(7) . . no C230B C229 1.255(11) . . no C231A C229 1.374(7) . . no C231B C229 1.732(9) . . no C21 C22 1.414(3) . . no C21 C26 1.413(3) . . no C22 C23 1.394(3) . . no C22 C27 1.519(3) . . no C23 C24 1.382(4) . . no C24 C25 1.386(3) . . no C25 C26 1.389(3) . . no C26 C210 1.529(3) . . no C27 C29 1.530(4) . . no C27 C28 1.535(3) . . no C230A H2301' 0.9800 . . no C230A H2301 0.9800 . . no C230A H2301" 0.9800 . . no C230B H2302 0.9800 . . no C230B H229 1.37(4) . . no C230B H2302" 0.9800 . . no C230B H2302' 0.9800 . . no C231A H2311" 0.9800 . . no C231A H2311' 0.9800 . . no C231A H2311 0.9800 . . no C231B H2312" 0.9800 . . no C231B H2312' 0.9800 . . no C231B H2312 0.9800 . . no C23 H23 0.93(2) . . no C24 H24 0.93(2) . . no C25 H25 0.95(2) . . no C27 H27 0.97(2) . . no C28 H28' 1.05(3) . . no C28 H28" 0.96(3) . . no C28 H28 1.00(3) . . no C29 H29" 0.95(2) . . no C29 H29' 1.01(2) . . no C29 H29 0.97(2) . . no C210 C211 1.525(4) . . no C210 C212 1.526(3) . . no C11 C12 1.419(3) . . no C11 C16 1.407(3) . . no C12 C13 1.394(3) . . no C12 C17 1.525(3) . . no C213 C214 1.493(3) . . no C13 C14 1.380(4) . . no C214 C219 1.390(3) . . no C214 C215 1.397(3) . . no C14 C15 1.380(3) . . no C215 C216 1.387(3) . . no C15 C16 1.392(3) . . no C16 C110 1.523(3) . . no C216 C217 1.384(4) . . no C17 C18 1.530(4) . . no C217 C218 1.383(4) . . no C17 C19 1.528(4) . . no C218 C219 1.393(3) . . no C220 C221 1.416(3) . . no C220 C225 1.405(3) . . no C221 C222 1.391(3) . . no C221 C226 1.523(3) . . no C222 C223 1.378(4) . . no C223 C224 1.378(4) . . no C224 C225 1.393(4) . . no C225 C229 1.523(4) . . no C226 C228 1.529(4) . . no C226 C227 1.517(4) . . no C232 C233 1.382(4) . . no C233 C234 1.377(4) . . no C234 C235 1.372(4) . . no C235 C236 1.386(4) . . no C110 C111 1.523(4) . . no C210 H210 0.96(2) . . no C110 C112 1.539(4) . . no C211 H211" 0.98(2) . . no C211 H211 0.93(3) . . no C211 H211' 0.97(3) . . no C212 H212" 0.97(3) . . no C212 H212 0.96(3) . . no C212 H212' 0.97(3) . . no C113 C114 1.495(3) . . no C13 H13 0.91(2) . . no C114 C119 1.397(3) . . no C14 H14 0.97(2) . . no C114 C115 1.392(3) . . no C15 H15 0.93(2) . . no C115 C116 1.394(3) . . no C215 H215 0.89(2) . . no C116 C117 1.384(4) . . no C216 H216 0.91(3) . . no C117 C118 1.387(4) . . no C17 H17 0.98(2) . . no C217 H217 0.93(2) . . no C118 C119 1.388(3) . . no C18 H18" 1.09(4) . . no C18 H18 0.94(3) . . no C18 H18' 1.00(3) . . no C218 H218 0.95(3) . . no C19 H19" 0.98(3) . . no C219 H219 0.94(2) . . no C19 H19' 0.95(3) . . no C19 H19 0.99(3) . . no C120 C121 1.412(3) . . no C120 C125 1.417(3) . . no C121 C122 1.392(3) . . no C121 C126 1.525(3) . . no C222 H222 0.95(2) . . no C122 C123 1.384(3) . . no C123 C124 1.378(3) . . no C223 H223 0.93(2) . . no C224 H224 0.91(3) . . no C124 C125 1.393(3) . . no C125 C129 1.517(3) . . no C126 C127 1.535(4) . . no C126 C128 1.529(4) . . no C226 H226 0.92(2) . . no C227 H227' 0.99(3) . . no C227 H227" 0.88(3) . . no C227 H227 1.10(3) . . no C228 H228" 0.99(4) . . no C228 H228 0.91(3) . . no C228 H228' 0.98(3) . . no C229 H229 0.76(4) . . no C129 C130 1.532(3) . . no C129 C131 1.535(3) . . no C232 H232 0.91(2) . . no C132 C133 1.375(4) . . no C133 C134 1.376(3) . . no C233 H233 0.95(3) . . no C234 H234 0.96(2) . . no C134 C135 1.381(3) . . no C135 C136 1.374(3) . . no C235 H235 0.90(3) . . no C236 H236 1.00(3) . . no C237 H237' 0.98(3) . . no C237 H237 0.99(3) . . no C238 H238' 0.92(3) . . no C238 H238" 1.03(3) . . no C238 H238 1.02(3) . . no C239 H239 1.02(3) . . no C239 H239' 0.95(3) . . no C239 H239" 0.96(3) . . no C240 H240' 0.97(3) . . no C240 H240" 0.96(3) . . no C240 H240 0.96(3) . . no C110 H110 0.99(2) . . no C111 H111' 0.92(3) . . no C111 H111" 0.93(3) . . no C111 H111 1.00(3) . . no C112 H112' 1.01(3) . . no C112 H112" 0.96(3) . . no C112 H112 0.95(2) . . no C115 H115 0.91(2) . . no C116 H116 0.92(2) . . no C117 H117 0.98(2) . . no C118 H118 0.95(2) . . no C119 H119 0.96(2) . . no C122 H122 0.96(2) . . no C123 H123 0.97(2) . . no C124 H124 0.93(2) . . no C126 H126 0.96(2) . . no C127 H127' 0.99(3) . . no C127 H127" 0.94(3) . . no C127 H127 1.00(2) . . no C128 H128' 0.95(3) . . no C128 H128" 0.96(3) . . no C128 H128 0.97(3) . . no C129 H129 0.95(2) . . no C130 H130' 1.01(2) . . no C130 H130" 1.00(2) . . no C130 H130 1.00(2) . . no C131 H131' 1.00(2) . . no C131 H131" 0.95(2) . . no C131 H131 0.99(2) . . no C132 H132 0.95(2) . . no C133 H133 0.91(3) . . no C134 H134 1.00(2) . . no C135 H135 0.96(2) . . no C136 H136 0.91(2) . . no C137 H137' 0.95(2) . . no C137 H137 0.94(3) . . no C138 H138' 0.92(3) . . no C138 H138" 1.01(3) . . no C138 H138 0.98(3) . . no C139 H139' 0.97(3) . . no C139 H139" 1.03(3) . . no C139 H139 0.93(3) . . no C140 H140' 0.92(3) . . no C140 H140" 1.05(3) . . no C140 H140 0.92(3) . . 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 N21 Fe2 N22 63.48(7) . . . yes N21 Fe2 N23 101.54(7) . . . yes N21 Fe2 C237 126.23(9) . . . yes N22 Fe2 N23 107.34(7) . . . yes N22 Fe2 C237 132.42(8) . . . yes N23 Fe2 C237 113.96(9) . . . yes N11 Fe1 N13 107.47(7) . . . yes N11 Fe1 C137 135.02(8) . . . yes N12 Fe1 N13 101.65(7) . . . yes N12 Fe1 C137 122.06(9) . . . yes N13 Fe1 C137 113.63(9) . . . yes N11 Fe1 N12 63.62(7) . . . yes C239 Si2 C240 107.60(14) . . . yes C237 Si2 C239 110.18(13) . . . yes C237 Si2 C238 110.53(13) . . . yes C238 Si2 C240 106.28(16) . . . yes C237 Si2 C240 113.86(14) . . . yes C238 Si2 C239 108.16(16) . . . yes C137 Si1 C139 110.07(12) . . . yes C137 Si1 C138 111.30(12) . . . yes C137 Si1 C140 113.77(13) . . . yes C138 Si1 C139 108.21(14) . . . yes C138 Si1 C140 105.64(14) . . . yes C139 Si1 C140 107.58(13) . . . yes Fe2 N21 C21 139.24(14) . . . yes Fe2 N21 C213 92.58(13) . . . yes C21 N21 C213 127.68(18) . . . yes C213 N22 C220 122.37(18) . . . yes Fe2 N22 C220 140.59(14) . . . yes Fe2 N22 C213 92.33(13) . . . yes Fe2 N23 C236 118.54(16) . . . yes Fe2 N23 C232 123.85(15) . . . yes C232 N23 C236 117.6(2) . . . yes Fe1 N11 C11 140.06(13) . . . yes Fe1 N11 C113 92.43(13) . . . yes C11 N11 C113 122.31(18) . . . yes Fe1 N12 C113 91.67(13) . . . yes Fe1 N12 C120 141.52(14) . . . yes C113 N12 C120 126.46(18) . . . yes Fe1 N13 C136 124.14(15) . . . yes C132 N13 C136 117.02(19) . . . yes Fe1 N13 C132 118.43(15) . . . yes C22 C21 C26 120.3(2) . . . no N21 C21 C22 122.1(2) . . . yes N21 C21 C26 117.27(18) . . . yes C21 C22 C27 122.6(2) . . . no C23 C22 C27 119.27(19) . . . no C21 C22 C23 118.2(2) . . . no C22 C23 C24 121.8(2) . . . no C23 C24 C25 119.6(2) . . . no C24 C25 C26 121.1(2) . . . no C21 C26 C25 119.0(2) . . . no C25 C26 C210 120.1(2) . . . no C21 C26 C210 120.9(2) . . . no C22 C27 C28 110.5(2) . . . no C22 C27 C29 112.1(2) . . . no C28 C27 C29 111.27(19) . . . no C229 C230A H2301" 110.00 . . . no H2301 C230A H2301" 109.00 . . . no H2301' C230A H2301" 109.00 . . . no H2301 C230A H2301' 109.00 . . . no C229 C230A H2301 110.00 . . . no C229 C230A H2301' 110.00 . . . no H2302' C230B H229 89.00 . . . no H2302" C230B H229 93.00 . . . no H2302 C230B H2302' 109.00 . . . no H2302 C230B H2302" 110.00 . . . no H2302' C230B H2302" 109.00 . . . no C229 C230B H2302 110.00 . . . no C229 C230B H2302' 109.00 . . . no C229 C230B H2302" 110.00 . . . no H2302 C230B H229 143.00 . . . no C229 C230B H229 33.1(16) . . . no C229 C231A H2311" 110.00 . . . no H2311 C231A H2311" 110.00 . . . no H2311' C231A H2311" 109.00 . . . no H2311 C231A H2311' 109.00 . . . no C229 C231A H2311 110.00 . . . no C229 C231A H2311' 109.00 . . . no H2312' C231B H2312" 109.00 . . . no C229 C231B H2312' 109.00 . . . no C229 C231B H2312" 109.00 . . . no H2312 C231B H2312' 110.00 . . . no C229 C231B H2312 109.00 . . . no H2312 C231B H2312" 110.00 . . . no C24 C23 H23 119.3(15) . . . no C22 C23 H23 118.9(15) . . . no C25 C24 H24 122.0(15) . . . no C23 C24 H24 118.4(15) . . . no C26 C25 H25 118.8(15) . . . no C24 C25 H25 120.1(15) . . . no C22 C27 H27 108.6(12) . . . no C29 C27 H27 107.0(12) . . . no C28 C27 H27 107.1(12) . . . no H28' C28 H28" 105(2) . . . no H28 C28 H28" 110(2) . . . no H28 C28 H28' 109(2) . . . no C27 C28 H28' 111.2(14) . . . no C27 C28 H28" 109.3(15) . . . no C27 C28 H28 111.9(14) . . . no H29 C29 H29' 110.9(18) . . . no H29 C29 H29" 114(2) . . . no C27 C29 H29" 110.2(15) . . . no C27 C29 H29' 104.4(11) . . . no C27 C29 H29 109.9(15) . . . no H29' C29 H29" 107.3(19) . . . no C26 C210 C211 112.2(2) . . . no C26 C210 C212 111.37(19) . . . no C211 C210 C212 110.5(2) . . . no N11 C11 C16 118.97(19) . . . yes C12 C11 C16 119.75(18) . . . no N11 C11 C12 121.1(2) . . . yes C11 C12 C13 118.4(2) . . . no C11 C12 C17 122.18(19) . . . no C13 C12 C17 119.2(2) . . . no N21 C213 N22 111.43(19) . . . yes N21 C213 C214 125.1(2) . . . yes C12 C13 C14 121.7(2) . . . no N22 C213 C214 123.49(19) . . . yes C213 C214 C215 119.7(2) . . . no C213 C214 C219 121.7(2) . . . no C13 C14 C15 119.6(2) . . . no C215 C214 C219 118.6(2) . . . no C14 C15 C16 121.1(2) . . . no C214 C215 C216 120.4(3) . . . no C11 C16 C110 119.47(19) . . . no C11 C16 C15 119.4(2) . . . no C215 C216 C217 120.5(2) . . . no C15 C16 C110 121.1(2) . . . no C216 C217 C218 119.7(2) . . . no C12 C17 C18 113.9(2) . . . no C12 C17 C19 109.0(2) . . . no C18 C17 C19 111.4(2) . . . no C217 C218 C219 119.9(3) . . . no C214 C219 C218 120.9(2) . . . no N22 C220 C221 121.0(2) . . . yes C221 C220 C225 119.8(2) . . . no N22 C220 C225 119.0(2) . . . yes C220 C221 C226 122.34(19) . . . no C222 C221 C226 119.1(2) . . . no C220 C221 C222 118.4(2) . . . no C221 C222 C223 121.8(2) . . . no C222 C223 C224 119.4(2) . . . no C223 C224 C225 121.4(3) . . . no C220 C225 C229 121.3(2) . . . no C224 C225 C229 119.7(3) . . . no C220 C225 C224 119.0(2) . . . no C221 C226 C228 109.4(2) . . . no C227 C226 C228 111.3(2) . . . no C221 C226 C227 113.7(2) . . . no C230B C229 C231B 113.9(6) . . . no C230A C229 C225 110.0(3) . . . no C231A C229 C225 117.7(4) . . . no C230B C229 C225 118.3(5) . . . no C230A C229 C231A 112.3(4) . . . no C231B C229 C225 107.6(4) . . . no N23 C232 C233 122.9(2) . . . yes C232 C233 C234 118.7(2) . . . no C233 C234 C235 119.4(3) . . . no C234 C235 C236 118.9(2) . . . no N23 C236 C235 122.5(2) . . . yes Fe2 C237 Si2 113.35(13) . . . yes C26 C210 H210 109.3(11) . . . no C211 C210 H210 107.4(12) . . . no C212 C210 H210 105.8(11) . . . no C16 C110 C111 114.1(2) . . . no C16 C110 C112 110.21(18) . . . no C111 C110 C112 110.2(2) . . . no H211" C211 H211 110(2) . . . no C210 C211 H211 111.8(16) . . . no C210 C211 H211' 111.8(15) . . . no C210 C211 H211" 112.0(14) . . . no H211' C211 H211" 105.4(19) . . . no H211' C211 H211 106(2) . . . no H212' C212 H212 110(2) . . . no H212' C212 H212" 108(2) . . . no C210 C212 H212' 110.2(14) . . . no H212" C212 H212 106(2) . . . no C210 C212 H212 110.9(15) . . . no C210 C212 H212" 111.4(15) . . . no N11 C113 C114 122.25(19) . . . yes C12 C13 H13 115.8(15) . . . no N12 C113 C114 125.52(19) . . . yes N11 C113 N12 112.14(18) . . . yes C14 C13 H13 122.5(15) . . . no C13 C14 H14 121.0(14) . . . no C15 C14 H14 119.4(14) . . . no C113 C114 C119 119.0(2) . . . no C113 C114 C115 121.96(19) . . . no C115 C114 C119 119.06(19) . . . no C114 C115 C116 120.1(2) . . . no C216 C215 H215 120.4(14) . . . no C214 C215 H215 119.3(14) . . . no C14 C15 H15 119.9(13) . . . no C16 C15 H15 119.0(13) . . . no C217 C216 H216 121.3(16) . . . no C115 C116 C117 120.2(2) . . . no C215 C216 H216 118.2(16) . . . no C12 C17 H17 108.9(14) . . . no C18 C17 H17 106.6(14) . . . no C19 C17 H17 106.8(13) . . . no C218 C217 H217 121.2(16) . . . no C216 C217 H217 119.0(16) . . . no C116 C117 C118 120.1(2) . . . no C219 C218 H218 118.4(13) . . . no C17 C18 H18 114.0(19) . . . no C17 C18 H18' 112.5(16) . . . no C17 C18 H18" 110(2) . . . no H18 C18 H18' 107(2) . . . no H18 C18 H18" 106(3) . . . no H18' C18 H18" 108(3) . . . no C117 C118 C119 119.8(2) . . . no C217 C218 H218 121.8(13) . . . no C17 C19 H19 110.5(15) . . . no C114 C119 C118 120.7(2) . . . no H19 C19 H19' 112(2) . . . no H19 C19 H19" 102(2) . . . no H19' C19 H19" 108(2) . . . no C17 C19 H19" 111.7(16) . . . no C214 C219 H219 119.4(13) . . . no C218 C219 H219 119.8(13) . . . no C17 C19 H19' 112.2(15) . . . no N12 C120 C125 122.09(19) . . . yes N12 C120 C121 117.38(17) . . . yes C121 C120 C125 120.31(19) . . . no C122 C121 C126 119.7(2) . . . no C120 C121 C122 118.81(19) . . . no C120 C121 C126 121.44(19) . . . no C223 C222 H222 118.9(14) . . . no C121 C122 C123 121.4(2) . . . no C221 C222 H222 119.3(14) . . . no C122 C123 C124 119.3(2) . . . no C224 C223 H223 115.5(15) . . . no C222 C223 H223 125.2(15) . . . no C225 C224 H224 118.2(16) . . . no C223 C224 H224 120.5(16) . . . no C123 C124 C125 122.2(2) . . . no C124 C125 C129 118.32(18) . . . no C120 C125 C124 118.0(2) . . . no C120 C125 C129 123.68(19) . . . no C121 C126 C128 111.87(19) . . . no C127 C126 C128 109.9(2) . . . no C121 C126 C127 111.87(19) . . . no C227 C226 H226 106.9(13) . . . no C228 C226 H226 104.8(12) . . . no C221 C226 H226 110.4(13) . . . no H227" C227 H227 109(3) . . . no H227' C227 H227 110(2) . . . no C226 C227 H227" 111(2) . . . no C226 C227 H227' 110.6(16) . . . no H227' C227 H227" 106(3) . . . no C226 C227 H227 109.9(18) . . . no C226 C228 H228 112(2) . . . no H228' C228 H228" 111(3) . . . no C226 C228 H228" 110(2) . . . no H228" C228 H228 104(3) . . . no H228' C228 H228 111(3) . . . no C226 C228 H228' 108.7(17) . . . no C230A C229 H229 113(3) . . . no C125 C129 C130 111.48(18) . . . no C125 C129 C131 111.4(2) . . . no C130 C129 C131 110.26(18) . . . no C225 C229 H229 110(3) . . . no C230B C229 H229 82(3) . . . no C231B C229 H229 124(3) . . . no C231A C229 H229 93(3) . . . no N23 C232 H232 117.7(13) . . . no C233 C232 H232 119.4(13) . . . no N13 C132 C133 123.0(2) . . . yes C132 C133 C134 119.3(2) . . . no C232 C233 H233 118.7(17) . . . no C234 C233 H233 122.6(16) . . . no C133 C134 C135 118.5(2) . . . no C233 C234 H234 119.4(14) . . . no C235 C234 H234 121.3(14) . . . no C134 C135 C136 118.8(2) . . . no C236 C235 H235 118.2(17) . . . no C234 C235 H235 122.8(17) . . . no C235 C236 H236 122.4(15) . . . no N13 C136 C135 123.4(2) . . . yes N23 C236 H236 115.1(15) . . . no H237' C237 H237 106(2) . . . no Fe1 C137 Si1 118.76(14) . . . yes Fe2 C237 H237' 109.3(14) . . . no Fe2 C237 H237 109.3(14) . . . no Si2 C237 H237' 107.8(15) . . . no Si2 C237 H237 111.2(15) . . . no Si2 C238 H238 113.3(19) . . . no H238' C238 H238" 110(3) . . . no H238' C238 H238 107(3) . . . no H238" C238 H238 111(2) . . . no Si2 C238 H238" 109.8(17) . . . no Si2 C238 H238' 105(2) . . . no Si2 C239 H239" 113.7(17) . . . no Si2 C239 H239' 111.7(17) . . . no H239' C239 H239 102(2) . . . no Si2 C239 H239 111.3(15) . . . no H239' C239 H239" 112(2) . . . no H239" C239 H239 106(2) . . . no Si2 C240 H240" 111.8(17) . . . no Si2 C240 H240 108.4(15) . . . no H240' C240 H240 109(2) . . . no H240" C240 H240 110(2) . . . no H240' C240 H240" 107(2) . . . no Si2 C240 H240' 110.5(16) . . . no C16 C110 H110 108.2(12) . . . no C111 C110 H110 106.8(12) . . . no C112 C110 H110 107.0(12) . . . no C110 C111 H111' 111.7(18) . . . no C110 C111 H111" 109.5(15) . . . no C110 C111 H111 113.2(15) . . . no H111' C111 H111" 110(2) . . . no H111' C111 H111 106(2) . . . no H111" C111 H111 106(2) . . . no C110 C112 H112' 110.8(14) . . . no C110 C112 H112" 111.3(16) . . . no C110 C112 H112 110.4(14) . . . no H112' C112 H112" 109(2) . . . no H112' C112 H112 108(2) . . . no H112" C112 H112 107(2) . . . no C114 C115 H115 118.7(14) . . . no C116 C115 H115 121.2(14) . . . no C115 C116 H116 117.5(12) . . . no C117 C116 H116 122.3(12) . . . no C116 C117 H117 121.0(14) . . . no C118 C117 H117 118.9(14) . . . no C117 C118 H118 121.9(14) . . . no C119 C118 H118 118.3(14) . . . no C114 C119 H119 120.2(12) . . . no C118 C119 H119 119.1(12) . . . no C121 C122 H122 119.5(13) . . . no C123 C122 H122 119.1(13) . . . no C122 C123 H123 120.9(13) . . . no C124 C123 H123 119.8(13) . . . no C123 C124 H124 119.5(14) . . . no C125 C124 H124 118.2(14) . . . no C121 C126 H126 109.3(12) . . . no C127 C126 H126 108.0(12) . . . no C128 C126 H126 105.6(12) . . . no C126 C127 H127' 110.6(15) . . . no C126 C127 H127" 108.9(17) . . . no C126 C127 H127 111.2(14) . . . no H127' C127 H127" 106(2) . . . no H127' C127 H127 108.1(19) . . . no H127" C127 H127 112(2) . . . no C126 C128 H128' 110.3(14) . . . no C126 C128 H128" 108.6(15) . . . no C126 C128 H128 111.4(14) . . . no H128' C128 H128" 112(2) . . . no H128' C128 H128 104(2) . . . no H128" C128 H128 110(2) . . . no C125 C129 H129 108.1(12) . . . no C130 C129 H129 108.4(12) . . . no C131 C129 H129 107.1(12) . . . no C129 C130 H130' 111.3(12) . . . no C129 C130 H130" 108.9(14) . . . no C129 C130 H130 114.0(12) . . . no H130' C130 H130" 111.6(18) . . . no H130' C130 H130 102.6(18) . . . no H130" C130 H130 108.3(18) . . . no C129 C131 H131' 111.8(14) . . . no C129 C131 H131" 110.3(14) . . . no C129 C131 H131 112.4(12) . . . no H131' C131 H131" 110(2) . . . no H131' C131 H131 107.7(19) . . . no H131" C131 H131 105(2) . . . no N13 C132 H132 114.5(14) . . . no C133 C132 H132 122.5(14) . . . no C132 C133 H133 120.1(15) . . . no C134 C133 H133 120.6(15) . . . no C133 C134 H134 121.3(14) . . . no C135 C134 H134 120.1(13) . . . no C134 C135 H135 120.9(13) . . . no C136 C135 H135 120.3(13) . . . no N13 C136 H136 115.9(13) . . . no C135 C136 H136 120.6(13) . . . no Fe1 C137 H137' 108.0(13) . . . no Fe1 C137 H137 108.3(14) . . . no Si1 C137 H137' 107.6(14) . . . no Si1 C137 H137 108.6(15) . . . no H137' C137 H137 105(2) . . . no Si1 C138 H138' 110.5(16) . . . no Si1 C138 H138" 115.2(16) . . . no Si1 C138 H138 109.7(18) . . . no H138' C138 H138" 104(2) . . . no H138' C138 H138 107(2) . . . no H138" C138 H138 110(2) . . . no Si1 C139 H139' 111.6(15) . . . no Si1 C139 H139" 110.3(17) . . . no Si1 C139 H139 112.9(17) . . . no H139' C139 H139" 103(2) . . . no H139' C139 H139 108(2) . . . no H139" C139 H139 111(2) . . . no Si1 C140 H140' 110.6(18) . . . no Si1 C140 H140" 104.5(16) . . . no Si1 C140 H140 111.8(16) . . . no H140' C140 H140" 115(2) . . . no H140' C140 H140 108(2) . . . no H140" C140 H140 107(2) . . . 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 N22 Fe2 N21 C21 -174.3(2) . . . . no N22 Fe2 N21 C213 -2.59(12) . . . . no N23 Fe2 N21 C21 -70.5(2) . . . . no N23 Fe2 N21 C213 101.18(13) . . . . no C237 Fe2 N21 C21 61.1(2) . . . . no C237 Fe2 N21 C213 -127.27(14) . . . . no N21 Fe2 N22 C213 2.56(12) . . . . no N21 Fe2 N22 C220 -150.8(3) . . . . no N23 Fe2 N22 C213 -91.95(13) . . . . no N23 Fe2 N22 C220 114.7(2) . . . . no C237 Fe2 N22 C213 118.58(15) . . . . no C237 Fe2 N22 C220 -34.8(3) . . . . no N21 Fe2 N23 C232 -61.4(2) . . . . no N21 Fe2 N23 C236 118.27(18) . . . . no N22 Fe2 N23 C232 4.2(2) . . . . no N22 Fe2 N23 C236 -176.16(18) . . . . no C237 Fe2 N23 C232 159.97(19) . . . . no C237 Fe2 N23 C236 -20.4(2) . . . . no N21 Fe2 C237 Si2 157.81(10) . . . . no N22 Fe2 C237 Si2 72.42(17) . . . . no N23 Fe2 C237 Si2 -75.54(14) . . . . no C137 Fe1 N11 C113 -112.23(16) . . . . no N12 Fe1 N11 C113 -2.24(11) . . . . no N13 Fe1 N11 C11 -115.5(2) . . . . no N13 Fe1 N11 C113 92.36(13) . . . . no C137 Fe1 N11 C11 39.9(3) . . . . no N11 Fe1 N13 C132 173.63(17) . . . . no N11 Fe1 N13 C136 -14.0(2) . . . . no N12 Fe1 N13 C132 -120.62(17) . . . . no N12 Fe1 N13 C136 51.76(19) . . . . no C137 Fe1 N13 C132 12.4(2) . . . . no C137 Fe1 N13 C136 -175.26(18) . . . . no N11 Fe1 C137 Si1 -76.95(18) . . . . no N12 Fe1 C137 Si1 -160.35(11) . . . . no N13 Fe1 C137 Si1 77.38(14) . . . . no N11 Fe1 N12 C113 2.29(11) . . . . no N11 Fe1 N12 C120 175.0(2) . . . . no N13 Fe1 N12 C113 -101.59(12) . . . . no N13 Fe1 N12 C120 71.2(2) . . . . no C137 Fe1 N12 C113 130.68(13) . . . . no C137 Fe1 N12 C120 -56.6(2) . . . . no N12 Fe1 N11 C11 149.9(2) . . . . no C239 Si2 C237 Fe2 -71.00(16) . . . . no C238 Si2 C237 Fe2 48.48(18) . . . . no C240 Si2 C237 Fe2 168.01(14) . . . . no C138 Si1 C137 Fe1 -52.36(17) . . . . no C140 Si1 C137 Fe1 -171.57(14) . . . . no C139 Si1 C137 Fe1 67.61(17) . . . . no Fe2 N21 C21 C26 -80.8(3) . . . . no Fe2 N21 C21 C22 92.2(2) . . . . no C213 N21 C21 C26 109.8(2) . . . . no C213 N21 C21 C22 -77.2(3) . . . . no C21 N21 C213 N22 177.00(19) . . . . no Fe2 N21 C213 C214 -174.40(19) . . . . no C21 N21 C213 C214 -1.3(3) . . . . no Fe2 N21 C213 N22 3.88(18) . . . . no Fe2 N22 C213 N21 -3.89(18) . . . . no Fe2 N22 C213 C214 174.42(18) . . . . no Fe2 N22 C220 C221 94.9(3) . . . . no C213 N22 C220 C221 -53.0(3) . . . . no C213 N22 C220 C225 131.9(2) . . . . no Fe2 N22 C220 C225 -80.2(3) . . . . no C220 N22 C213 C214 -25.3(3) . . . . no C220 N22 C213 N21 156.39(18) . . . . no Fe2 N23 C236 C235 -179.8(2) . . . . no C236 N23 C232 C233 0.2(4) . . . . no C232 N23 C236 C235 -0.1(4) . . . . no Fe2 N23 C232 C233 179.85(19) . . . . no C113 N11 C11 C16 -129.0(2) . . . . no Fe1 N11 C113 C114 -173.18(17) . . . . no Fe1 N11 C11 C12 -90.9(3) . . . . no Fe1 N11 C113 N12 3.48(18) . . . . no C113 N11 C11 C12 55.5(3) . . . . no Fe1 N11 C11 C16 84.6(3) . . . . no C11 N11 C113 N12 -155.73(18) . . . . no C11 N11 C113 C114 27.6(3) . . . . no Fe1 N12 C120 C125 -97.9(2) . . . . no C120 N12 C113 C114 -1.3(3) . . . . no Fe1 N12 C120 C121 76.7(3) . . . . no Fe1 N12 C113 N11 -3.41(17) . . . . no Fe1 N12 C113 C114 173.11(19) . . . . no C120 N12 C113 N11 -177.81(18) . . . . no C113 N12 C120 C121 -112.3(2) . . . . no C113 N12 C120 C125 73.1(3) . . . . no Fe1 N13 C132 C133 171.8(2) . . . . no Fe1 N13 C136 C135 -171.38(18) . . . . no C132 N13 C136 C135 1.1(4) . . . . no C136 N13 C132 C133 -1.1(4) . . . . no N21 C21 C22 C23 -172.1(2) . . . . no N21 C21 C22 C27 9.0(3) . . . . no C26 C21 C22 C27 -178.2(2) . . . . no N21 C21 C26 C25 172.9(2) . . . . no C22 C21 C26 C25 -0.3(3) . . . . no C22 C21 C26 C210 179.1(2) . . . . no N21 C21 C26 C210 -7.7(3) . . . . no C26 C21 C22 C23 0.7(3) . . . . no C21 C22 C23 C24 -0.3(3) . . . . no C21 C22 C27 C29 -122.1(2) . . . . no C27 C22 C23 C24 178.6(2) . . . . no C23 C22 C27 C29 59.0(3) . . . . no C21 C22 C27 C28 113.1(2) . . . . no C23 C22 C27 C28 -65.8(3) . . . . no C22 C23 C24 C25 -0.5(4) . . . . no C23 C24 C25 C26 0.9(4) . . . . no C24 C25 C26 C21 -0.5(3) . . . . no C24 C25 C26 C210 -179.9(2) . . . . no C25 C26 C210 C212 -61.9(3) . . . . no C21 C26 C210 C211 -116.8(2) . . . . no C21 C26 C210 C212 118.7(2) . . . . no C25 C26 C210 C211 62.6(3) . . . . no N11 C11 C16 C15 -175.23(19) . . . . no N11 C11 C16 C110 1.8(3) . . . . no C12 C11 C16 C110 177.31(19) . . . . no C16 C11 C12 C17 -173.48(19) . . . . no C16 C11 C12 C13 1.2(3) . . . . no N11 C11 C12 C17 2.0(3) . . . . no C12 C11 C16 C15 0.3(3) . . . . no N11 C11 C12 C13 176.62(19) . . . . no C11 C12 C13 C14 -1.7(3) . . . . no C17 C12 C13 C14 173.1(2) . . . . no C13 C12 C17 C19 -83.6(3) . . . . no C13 C12 C17 C18 41.5(3) . . . . no C11 C12 C17 C18 -143.9(2) . . . . no C11 C12 C17 C19 91.0(3) . . . . no N22 C213 C214 C215 -37.9(3) . . . . no C12 C13 C14 C15 0.7(3) . . . . no N21 C213 C214 C215 140.2(2) . . . . no N22 C213 C214 C219 141.7(2) . . . . no N21 C213 C214 C219 -40.3(3) . . . . no C13 C14 C15 C16 0.9(3) . . . . no C215 C214 C219 C218 2.0(3) . . . . no C213 C214 C215 C216 178.9(2) . . . . no C219 C214 C215 C216 -0.6(3) . . . . no C213 C214 C219 C218 -177.57(19) . . . . no C14 C15 C16 C110 -178.3(2) . . . . no C14 C15 C16 C11 -1.4(3) . . . . no C214 C215 C216 C217 -1.3(3) . . . . no C215 C216 C217 C218 1.9(3) . . . . no C15 C16 C110 C111 -32.2(3) . . . . no C11 C16 C110 C112 -84.6(2) . . . . no C11 C16 C110 C111 150.9(2) . . . . no C15 C16 C110 C112 92.4(3) . . . . no C216 C217 C218 C219 -0.5(3) . . . . no C217 C218 C219 C214 -1.4(3) . . . . no C221 C220 C225 C229 -173.7(2) . . . . no N22 C220 C225 C224 179.8(2) . . . . no N22 C220 C225 C229 1.5(3) . . . . no C221 C220 C225 C224 4.7(3) . . . . no N22 C220 C221 C222 179.34(19) . . . . no N22 C220 C221 C226 -6.1(3) . . . . no C225 C220 C221 C222 -5.6(3) . . . . no C225 C220 C221 C226 169.0(2) . . . . no C222 C221 C226 C228 82.8(3) . . . . no C220 C221 C226 C227 143.1(2) . . . . no C220 C221 C226 C228 -91.8(3) . . . . no C226 C221 C222 C223 -172.2(2) . . . . no C220 C221 C222 C223 2.6(3) . . . . no C222 C221 C226 C227 -42.4(3) . . . . no C221 C222 C223 C224 1.4(4) . . . . no C222 C223 C224 C225 -2.4(4) . . . . no C223 C224 C225 C220 -0.6(4) . . . . no C223 C224 C225 C229 177.8(2) . . . . no C224 C225 C229 C230A -57.3(4) . . . . no C220 C225 C229 C231A -108.7(4) . . . . no C224 C225 C229 C231A 73.0(5) . . . . no C220 C225 C229 C230A 121.1(3) . . . . no N23 C232 C233 C234 0.2(4) . . . . no C232 C233 C234 C235 -0.7(4) . . . . no C233 C234 C235 C236 0.7(4) . . . . no C234 C235 C236 N23 -0.3(4) . . . . no C16 C110 C111 H111' -51.4(18) . . . . no C16 C110 C111 H111" -173.8(16) . . . . no C16 C110 C111 H111 67.9(17) . . . . no C112 C110 C111 H111' -176.0(17) . . . . no C112 C110 C111 H111" 61.6(17) . . . . no C112 C110 C111 H111 -56.6(17) . . . . no H110 C110 C111 H111' 68(2) . . . . no H110 C110 C111 H111" -54(2) . . . . no H110 C110 C111 H111 -173(2) . . . . no C16 C110 C112 H112' 171.3(16) . . . . no C16 C110 C112 H112" 50.0(16) . . . . no C16 C110 C112 H112 -69.1(15) . . . . no C111 C110 C112 H112' -61.9(16) . . . . no C111 C110 C112 H112" 176.7(15) . . . . no C111 C110 C112 H112 57.7(15) . . . . no H110 C110 C112 H112' 54(2) . . . . no H110 C110 C112 H112" -68(2) . . . . no H110 C110 C112 H112 174(2) . . . . no C113 C114 C115 H115 0.0(15) . . . . no C119 C114 C115 H115 179.4(14) . . . . no C113 C114 C119 H119 2.0(14) . . . . no C115 C114 C119 H119 -177.4(14) . . . . no C114 C115 C116 H116 -178.3(14) . . . . no H115 C115 C116 C117 -178.6(15) . . . . no H115 C115 C116 H116 1(2) . . . . no C115 C116 C117 H117 178.7(15) . . . . no H116 C116 C117 C118 179.2(15) . . . . no H116 C116 C117 H117 -1(2) . . . . no C116 C117 C118 H118 178.2(16) . . . . no H117 C117 C118 C119 179.7(15) . . . . no H117 C117 C118 H118 -2(2) . . . . no C117 C118 C119 H119 178.3(14) . . . . no H118 C118 C119 C114 -177.5(15) . . . . no H118 C118 C119 H119 -1(2) . . . . no C120 C121 C122 H122 179.9(16) . . . . no C126 C121 C122 H122 -2.2(17) . . . . no C120 C121 C126 H126 -6.1(13) . . . . no C122 C121 C126 H126 176.1(13) . . . . no C121 C122 C123 H123 -178.5(15) . . . . no H122 C122 C123 C124 -179.6(16) . . . . no H122 C122 C123 H123 2(2) . . . . no C122 C123 C124 H124 176.7(16) . . . . no H123 C123 C124 C125 178.1(15) . . . . no H123 C123 C124 H124 -5(2) . . . . no H124 C124 C125 C120 -176.7(15) . . . . no H124 C124 C125 C129 3.9(16) . . . . no C120 C125 C129 H129 0.7(13) . . . . no C124 C125 C129 H129 -179.9(13) . . . . no C121 C126 C127 H127' -177.5(15) . . . . no C121 C126 C127 H127" 65.9(17) . . . . no C121 C126 C127 H127 -57.4(14) . . . . no C128 C126 C127 H127' 57.6(15) . . . . no C128 C126 C127 H127" -59.0(17) . . . . no C128 C126 C127 H127 177.7(14) . . . . no H126 C126 C127 H127' -57(2) . . . . no H126 C126 C127 H127" -174(2) . . . . no H126 C126 C127 H127 62.9(19) . . . . no C121 C126 C128 H128' -178.0(17) . . . . no C121 C126 C128 H128" 59.3(16) . . . . no C121 C126 C128 H128 -62.6(16) . . . . no C127 C126 C128 H128' -53.1(17) . . . . no C127 C126 C128 H128" -175.8(16) . . . . no C127 C126 C128 H128 62.4(16) . . . . no H126 C126 C128 H128' 63(2) . . . . no H126 C126 C128 H128" -60(2) . . . . no H126 C126 C128 H128 179(2) . . . . no C125 C129 C130 H130' -175.1(13) . . . . no C125 C129 C130 H130" 61.5(14) . . . . no C125 C129 C130 H130 -59.6(15) . . . . no C131 C129 C130 H130' 60.7(14) . . . . no C131 C129 C130 H130" -62.7(14) . . . . no C131 C129 C130 H130 176.2(14) . . . . no H129 C129 C130 H130' -56.2(18) . . . . no H129 C129 C130 H130" -179.7(19) . . . . no H129 C129 C130 H130 59.2(19) . . . . no C125 C129 C131 H131' 178.3(15) . . . . no C125 C129 C131 H131" 55.7(17) . . . . no C125 C129 C131 H131 -60.5(15) . . . . no C130 C129 C131 H131' -57.4(15) . . . . no C130 C129 C131 H131" 180.0(17) . . . . no C130 C129 C131 H131 63.8(15) . . . . no H129 C129 C131 H131' 60(2) . . . . no H129 C129 C131 H131" -62(2) . . . . no H129 C129 C131 H131 -178.5(19) . . . . no N13 C132 C133 H133 -177.6(19) . . . . no H132 C132 C133 C134 -179.5(18) . . . . no H132 C132 C133 H133 3(3) . . . . no C132 C133 C134 H134 -176.8(17) . . . . no H133 C133 C134 C135 178.4(19) . . . . no H133 C133 C134 H134 1(3) . . . . no C133 C134 C135 H135 179.4(16) . . . . no H134 C134 C135 C136 176.8(17) . . . . no H134 C134 C135 H135 -3(2) . . . . no C134 C135 C136 H136 -176.8(17) . . . . no H135 C135 C136 N13 179.9(16) . . . . no H135 C135 C136 H136 4(2) . . . . 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 Fe1 C126 3.983(3) . . no Fe1 C110 4.013(2) . . no Fe1 C112 3.739(3) . . no Fe2 C210 3.997(3) . . no Fe2 C230B 3.865(10) . . no Fe2 C229 3.983(4) . . no Fe1 H112" 2.97(3) . . no Fe1 H19 3.45(3) . . no Fe1 H126 3.22(2) . . no Fe1 H138" 3.48(3) . . no Fe2 H229 3.39(4) . . no Fe2 H238 3.25(3) . . no Fe2 H210 3.28(2) . . no Fe2 H2302' 3.0700 . . no N11 N12 2.219(3) . . no N11 C112 3.355(3) . . no N12 N13 3.298(3) . . no N12 N11 2.219(3) . . no N13 N12 3.298(3) . . no N21 N22 2.208(3) . . no N21 N23 3.273(3) . . no N22 C230B 3.402(10) . . no N22 N21 2.208(3) . . no N23 N21 3.273(3) . . no N11 H110 2.48(2) . . no N11 H112" 2.90(3) . . no N11 H17 2.58(2) . . no N11 H119 2.79(2) . . no N12 H129 2.56(2) . . no N12 H115 2.92(2) . . no N12 H126 2.39(2) . . no N12 H17 2.94(2) . . no N21 H27 2.53(2) . . no N21 H210 2.38(2) . . no N21 H219 2.87(2) . . no N22 H229 2.50(4) . . no N22 H226 2.59(2) . . no N22 H2302' 2.9400 . . no N22 H215 2.79(2) . . no C230B Fe2 3.865(10) . . no C230B N22 3.402(10) . . no C11 C119 3.109(3) . . no C12 C114 3.327(3) . . no C13 C217 3.591(3) . 4_564 no C17 C114 3.358(3) . . no C17 C113 3.085(3) . . no C21 C219 3.094(3) . . no C22 C214 3.573(3) . . no C27 C213 3.407(3) . . no C27 C214 3.566(3) . . no C28 C124 3.597(4) . 1_565 no C29 C232 3.490(4) . . no C29 C233 3.599(4) . . no C230A H224 2.89(3) . . no C230A H28' 3.01(2) . 2_545 no C230B H238 2.76(3) . . no C231A H224 3.08(2) . . no C231B H224 2.57(3) . . no C110 Fe1 4.013(2) . . no C11 H119 2.84(2) . . no C11 H112" 3.02(3) . . no C112 N11 3.355(3) . . no C112 Fe1 3.739(3) . . no C13 H18 2.82(3) . . no C113 C17 3.085(3) . . no C113 C129 3.384(3) . . no C13 H227 3.09(3) . 4_564 no C13 H134 2.96(2) . 2_655 no C13 H19" 3.02(3) . . no C114 C17 3.358(3) . . no C114 C129 3.452(3) . . no C114 C125 3.474(3) . . no C114 C12 3.327(3) . . no C114 C131 3.587(3) . . no C115 C120 3.116(3) . . no C15 H111 2.86(3) . . no C15 H111' 2.97(3) . . no C115 C125 3.536(3) . . no C16 H119 3.03(2) . . no C18 H13 2.61(2) . . no C19 H211' 3.10(3) . . no C119 C11 3.109(3) . . no C120 C115 3.116(3) . . no C21 H219 2.63(2) . . no C21 H235 2.92(3) . 3_575 no C22 H235 3.00(3) . 3_575 no C23 H235 3.02(3) . 3_575 no C23 H29 2.84(3) . . no C23 H28" 2.86(3) . . no C24 H235 3.02(3) . 3_575 no C124 C28 3.597(4) . 1_545 no C25 H212" 2.88(3) . . no C25 H211 2.91(2) . . no C125 C115 3.536(3) . . no C125 C114 3.474(3) . . no C25 H235 2.96(3) . 3_575 no C26 H235 2.92(3) . 3_575 no C126 Fe1 3.983(3) . . no C26 H219 2.836(19) . . no C28 H23 2.98(2) . . no C129 C114 3.452(3) . . no C29 H23 2.87(2) . . no C129 C113 3.384(3) . . no C130 C135 3.487(4) . . no C130 C136 3.493(3) . . no C131 C114 3.587(3) . . no C135 C130 3.487(4) . . no C136 C130 3.493(3) . . no C210 Fe2 3.997(3) . . no C111 H15 2.63(2) . . no C113 H129 2.71(2) . . no C213 C226 3.079(3) . . no C113 H17 2.34(2) . . no C213 C27 3.407(3) . . no C214 C226 3.310(3) . . no C214 C221 3.280(3) . . no C214 C27 3.566(3) . . no C114 H17 2.68(2) . . no C114 H129 2.93(2) . . no C114 H131" 2.95(2) . . no C214 C22 3.573(3) . . no C215 C221 3.523(3) . . no C115 H17 2.87(2) . . no C115 H131" 2.99(2) . . no C215 C220 3.084(3) . . no C116 H23 2.97(2) . 1_545 no C217 C13 3.591(3) . 4_565 no C117 H23 2.90(2) . 1_545 no C118 H217 2.92(2) . 4_564 no C119 H131" 3.04(2) . . no C219 C21 3.094(3) . . no C220 C215 3.084(3) . . no C120 H115 2.71(2) . . no C121 H115 2.98(2) . . no C221 C214 3.280(3) . . no C221 C215 3.523(3) . . no C122 H127" 2.90(3) . . no C122 H128 2.85(2) . . no C123 H118 3.02(2) . 4_555 no C124 H131 2.83(2) . . no C124 H28 3.06(3) . 1_545 no C124 H130" 2.77(2) . . no C226 C213 3.079(3) . . no C226 C214 3.310(3) . . no C127 H122 3.00(2) . . no C127 H2302" 3.0200 . 2_545 no C128 H122 2.90(2) . . no C128 H133 3.08(2) . 3_666 no C229 Fe2 3.983(4) . . no C130 H124 2.84(2) . . no C131 H124 2.92(2) . . no C232 C29 3.490(4) . . no C233 C29 3.599(4) . . no C135 H130' 3.04(2) . . no C135 H211 2.98(3) . 2_645 no C135 H130 3.02(2) . . no C236 C238 3.591(4) . . no C136 H130 3.05(2) . . no C136 H110 3.00(2) . . no C136 H129 2.93(2) . . no C137 H132 3.04(2) . . no C138 H24 2.97(3) . 2_645 no C238 C236 3.591(4) . . no C139 H135 2.94(2) . 2_655 no C140 H130 2.99(2) . 3_666 no C211 H25 2.98(2) . . no C211 H219 3.072(19) . . no C211 H112' 2.97(3) . 2_655 no C212 H222 2.98(2) . 4_564 no C212 H234 3.06(2) . 3_575 no C212 H223 3.08(2) . 4_564 no C212 H25 2.92(2) . . no C213 H27 2.73(2) . . no C213 H226 2.39(2) . . no C213 H210 3.02(2) . . no C214 H27 3.05(2) . . no C214 H28 2.98(2) . . no C214 H226 2.72(2) . . no C217 H124 2.97(2) . 1_565 no C218 H124 2.91(2) . 1_565 no C219 H226 2.95(2) . . no C219 H227 3.09(3) . . no C219 H28 3.03(2) . . no C220 H215 2.76(2) . . no C220 H2302' 3.0100 . . no C222 H228 3.02(3) . . no C222 H227" 2.78(3) . . no C224 H2301' 2.9300 . . no C224 H2312" 2.8100 . . no C224 H2311" 2.9400 . . no C224 H2312' 2.9300 . . no C225 H215 3.07(2) . . no C227 H222 2.66(2) . . no C232 H29" 3.05(3) . . no C232 H229 2.97(4) . . no C232 H27 2.89(2) . . no C234 H212 3.09(2) . 3_575 no C237 H236 3.09(3) . . no C237 H223 3.09(2) . 4_564 no C238 H2302' 2.9700 . . no C238 H117 3.07(2) . 3_565 no C239 H233 3.00(3) . 2_545 no C240 H224 3.01(3) . 4_564 no H111' C15 2.97(3) . . no H111" H112' 2.57(3) . . no H112' H111" 2.57(3) . . no H112' C211 2.97(3) . 2_645 no H112' H211 2.46(4) . 2_645 no H112" Fe1 2.97(3) . . no H112" C11 3.02(3) . . no H112" N11 2.90(3) . . no H127' H128' 2.47(3) . . no H127" C122 2.90(3) . . no H127" H122 2.52(3) . . no H127" H2302" 2.4400 . 2_545 no H127" H128 2.54(4) . . no H128' H133 2.57(3) . 3_666 no H128' H127' 2.47(3) . . no H128" H138 2.49(4) . 3_666 no H130' H131' 2.57(3) . . no H130' C135 3.04(2) . . no H130" C124 2.77(2) . . no H130" H124 2.29(3) . . no H131' H130' 2.57(3) . . no H131" C119 3.04(2) . . no H131" C115 2.99(2) . . no H131" C114 2.95(2) . . no H13 H227 2.53(4) . 4_564 no H13 C18 2.61(2) . . no H13 H18 2.20(4) . . no H137' H132 2.40(3) . 3_666 no H14 H227 2.58(4) . 4_564 no H14 H111 2.60(4) . 3_665 no H138' H24 2.46(4) . 2_645 no H15 H111 2.26(3) . . no H15 C111 2.63(2) . . no H138" Fe1 3.48(3) . . no H17 C113 2.34(2) . . no H17 C114 2.68(2) . . no H17 N12 2.94(2) . . no H17 C115 2.87(2) . . no H17 N11 2.58(2) . . no H18 C13 2.82(3) . . no H18 H13 2.20(4) . . no H19 Fe1 3.45(3) . . no H19' H228' 2.52(4) . . no H19" C13 3.02(3) . . no H19" H211' 2.46(4) . . no H140" H130 2.58(4) . 3_666 no H211' C19 3.10(3) . . no H211' H212' 2.52(3) . . no H211' H19" 2.46(4) . . no H211" H219 2.32(3) . . no H212' H211' 2.52(3) . . no H23 C28 2.98(2) . . no H23 H29 2.38(3) . . no H23 C116 2.97(2) . 1_565 no H23 C29 2.87(2) . . no H23 H28" 2.49(3) . . no H23 C117 2.90(2) . 1_565 no H212" C25 2.88(3) . . no H212" H25 2.43(3) . . no H24 H138' 2.46(4) . 2_655 no H24 C138 2.97(3) . 2_655 no H227' H228' 2.50(4) . . no H25 C212 2.92(2) . . no H25 H212" 2.43(3) . . no H25 C211 2.98(2) . . no H25 H211 2.53(3) . . no H227" H222 2.22(4) . . no H227" C222 2.78(3) . . no H228' H19' 2.52(4) . . no H228' H227' 2.50(4) . . no H27 N21 2.53(2) . . no H27 C213 2.73(2) . . no H27 H232 2.54(3) . . no H27 C232 2.89(2) . . no H27 C214 3.05(2) . . no H28 C214 2.98(2) . . no H28 C124 3.06(3) . 1_565 no H28 C219 3.03(2) . . no H28' H29' 2.46(3) . . no H28' H2301" 2.3000 . 2_555 no H28' C230A 3.01(2) . 2_555 no H28" H29 2.55(4) . . no H28" H23 2.49(3) . . no H28" C23 2.86(3) . . no H29 C23 2.84(3) . . no H29 H28" 2.55(4) . . no H29 H23 2.38(3) . . no H29' H28' 2.46(3) . . no H29" C232 3.05(3) . . no H29" H236 2.52(4) . 3_575 no H238' H123 2.40(4) . 2_555 no H238" H117 2.49(4) . 3_565 no H240" H2312' 2.5500 . 2_545 no H2301 H2311 2.4600 . . no H2301' H224 2.4700 . . no H2301' C224 2.9300 . . no H2301" H28' 2.3000 . 2_545 no H2302 H2312" 2.5700 . . no H2302' C238 2.9700 . . no H2302' C220 3.0100 . . no H2302' N22 2.9400 . . no H2302' H238 2.1000 . . no H2302' Fe2 3.0700 . . no H2302" C127 3.0200 . 2_555 no H2302" H127" 2.4400 . 2_555 no H2302" H2312 2.5600 . . no H2311 H2301 2.4600 . . no H2311' H215 2.5200 . . no H2311" C224 2.9400 . . no H2312 H2302" 2.5600 . . no H2312' H240" 2.5500 . 2_555 no H2312' C224 2.9300 . . no H2312" H224 2.1800 . . no H2312" H2302 2.5700 . . no H2312" C224 2.8100 . . no H110 C136 3.00(2) . . no H110 H119 2.59(3) . . no H110 N11 2.48(2) . . no H110 H136 2.31(3) . . no H111 H112 2.55(3) . . no H111 H14 2.60(4) . 3_665 no H111 H15 2.26(3) . . no H111 C15 2.86(3) . . no H112 H111 2.55(3) . . no H115 C120 2.71(2) . . no H115 N12 2.92(2) . . no H115 H127 2.39(3) . . no H115 C121 2.98(2) . . no H117 C238 3.07(2) . 3_565 no H117 H238" 2.49(4) . 3_565 no H117 H123 2.55(3) . 4_554 no H118 C123 3.02(2) . 4_554 no H119 N11 2.79(2) . . no H119 H110 2.59(3) . . no H119 C16 3.03(2) . . no H119 C11 2.84(2) . . no H122 C128 2.90(2) . . no H122 H127" 2.52(3) . . no H122 H128 2.40(3) . . no H122 C127 3.00(2) . . no H123 H117 2.55(3) . 4_555 no H123 H238' 2.40(4) . 2_545 no H124 C217 2.97(2) . 1_545 no H124 C131 2.92(2) . . no H124 C130 2.84(2) . . no H124 H131 2.44(3) . . no H124 C218 2.91(2) . 1_545 no H124 H130" 2.29(3) . . no H126 Fe1 3.22(2) . . no H126 N12 2.39(2) . . no H127 H115 2.39(3) . . no H128 C122 2.85(2) . . no H128 H127" 2.54(4) . . no H128 H122 2.40(3) . . no H129 C114 2.93(2) . . no H129 N12 2.56(2) . . no H129 C136 2.93(2) . . no H129 H136 2.46(3) . . no H129 C113 2.71(2) . . no H130 C135 3.02(2) . . no H130 H140" 2.58(4) . 3_666 no H130 C136 3.05(2) . . no H130 C140 2.99(2) . 3_666 no H131 C124 2.83(2) . . no H131 H124 2.44(3) . . no H132 C137 3.04(2) . . no H132 H137' 2.40(3) . 3_666 no H133 C128 3.08(2) . 3_666 no H133 H128' 2.57(3) . 3_666 no H134 C13 2.96(2) . 2_645 no H135 H139 2.55(3) . 2_645 no H135 C139 2.94(2) . 2_645 no H136 H110 2.31(3) . . no H136 H129 2.46(3) . . no H138 H128" 2.49(4) . 3_666 no H139 H135 2.55(3) . 2_655 no H210 Fe2 3.28(2) . . no H210 N21 2.38(2) . . no H210 C213 3.02(2) . . no H210 H226 2.54(3) . . no H211 C135 2.98(3) . 2_655 no H211 C25 2.91(2) . . no H211 H25 2.53(3) . . no H211 H112' 2.46(4) . 2_655 no H212 H223 2.50(3) . 4_564 no H212 C234 3.09(2) . 3_575 no H212 H234 2.39(3) . 3_575 no H215 C225 3.07(2) . . no H215 N22 2.79(2) . . no H215 C220 2.76(2) . . no H215 H2311' 2.5200 . . no H217 C118 2.92(2) . 4_565 no H219 C26 2.836(19) . . no H219 N21 2.87(2) . . no H219 C21 2.63(2) . . no H219 C211 3.072(19) . . no H219 H211" 2.32(3) . . no H222 C227 2.66(2) . . no H222 H227" 2.22(4) . . no H222 C212 2.98(2) . 4_565 no H223 C237 3.09(2) . 4_565 no H223 C212 3.08(2) . 4_565 no H223 H212 2.50(3) . 4_565 no H223 H237 2.58(3) . 4_565 no H224 H240 2.58(4) . 4_565 no H224 C230A 2.89(3) . . no H224 C231A 3.08(2) . . no H224 H2301' 2.4700 . . no H224 C231B 2.57(3) . . no H224 H2312" 2.1800 . . no H224 C240 3.01(3) . 4_565 no H226 C214 2.72(2) . . no H226 C219 2.95(2) . . no H226 H210 2.54(3) . . no H226 C213 2.39(2) . . no H226 N22 2.59(2) . . no H227 H13 2.53(4) . 4_565 no H227 H14 2.58(4) . 4_565 no H227 C13 3.09(3) . 4_565 no H227 C219 3.09(3) . . no H228 C222 3.02(3) . . no H229 N22 2.50(4) . . no H229 Fe2 3.39(4) . . no H229 H232 2.39(4) . . no H229 C232 2.97(4) . . no H232 H229 2.39(4) . . no H232 H27 2.54(3) . . no H233 C239 3.00(3) . 2_555 no H233 H239 2.58(4) . 2_555 no H234 C212 3.06(2) . 3_575 no H234 H212 2.39(3) . 3_575 no H235 C23 3.02(3) . 3_575 no H235 C24 3.02(3) . 3_575 no H235 C22 3.00(3) . 3_575 no H235 C26 2.92(3) . 3_575 no H235 C25 2.96(3) . 3_575 no H235 C21 2.92(3) . 3_575 no H236 C237 3.09(3) . . no H236 H29" 2.52(4) . 3_575 no H237 H223 2.58(3) . 4_564 no H238 C230B 2.76(3) . . no H238 Fe2 3.25(3) . . no H238 H2302' 2.1000 . . no H239 H233 2.58(4) . 2_545 no H240 H224 2.58(4) . 4_564 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 0.98(2) 2.58(2) 2.968(3) 104.0(16) . yes C27 H27 N21 0.97(2) 2.53(2) 2.993(3) 109.4(15) . yes C110 H110 N11 0.99(2) 2.48(2) 2.847(3) 101.5(14) . yes C126 H126 N12 0.96(2) 2.39(2) 2.867(3) 110.0(14) . yes C129 H129 N12 0.95(2) 2.56(2) 3.018(3) 109.8(14) . yes C210 H210 N21 0.96(2) 2.38(2) 2.855(3) 110.2(13) . yes C226 H226 N22 0.92(2) 2.59(2) 2.969(3) 105.1(15) . yes C229 H229 N22 0.76(4) 2.50(4) 2.888(4) 114(3) . yes #===END of Crystallographic Information File