# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2167 # CIF-file generated for ANAC 3086-173 #=================================================================== data_global #=================================================================== # 0. AUDIT DETAILS _audit_creation_date 6-Nov-99 _audit_creation_method 'PLATON option' _audit_update_record ; 10-Nov-99 Updated by the Author E.H. 02-May-00 Updated by the Author E.H. ; #=================================================================== # 1. SUBMISSION DETAILS #=================================================================== # Name and address of author for X-ray correspondence _publ_contact_author ; Dr. Eberhardt Herdtweck Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; _publ_contact_author_email 'eberhardt.herdtweck@ch.tum.de' _publ_contact_author_fax ' +49(0)89 289 13473' _publ_contact_author_phone '+49(0)89 289 13143' _publ_requested_journal 'J. Chem. Soc., Dalton Trans.' _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission: June 2000 ; #=================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) #=================================================================== _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=================================================================== # 3. TITLE AND AUTHOR LIST #=================================================================== _publ_section_title ; Syntheses and Characterization of Methyltrioxorhenium Adducts of Low-Valence Organometallic Lewis Bases ; # 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_address 'Santos, A. M.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'K\"uhn, F. E.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Xue, W.-M.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Herdtweck, E.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; #===================================================================== # 4. TEXT #===================================================================== # Insert blank lines between references _publ_section_references ; Allen, F.H., Kennard, O. & Taylor, R. (1983). Acc. Chem. Res. 16, 146-153. Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993) J. Appl. Cryst. 26, 343-350. Sheldrick, G. M. "SHELXL-97", University of G\"ottingen, G\"ottingen, Germany, (1998). Spek, A. L. "PLATON", A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands, (1999). Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; #=================================================================== data_ANAC-3086-173 #=================================================================== #=================================================================== # 5. CHEMICAL DATA #=================================================================== _chemical_name_systematic ; 'see text' ; _chemical_name_common ? _chemical_formula_moiety 'C18 H16 Fe N O3 Re' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H16 Fe N O3 Re' _chemical_formula_weight 536.38 _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 Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 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 5.9809(6) _cell_length_b 11.495(2) _cell_length_c 13.719(2) _cell_angle_alpha 68.94(2) _cell_angle_beta 77.44(2) _cell_angle_gamma 75.59(1) _cell_volume 843.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(1) _cell_measurement_reflns_used 5000 _cell_measurement_theta_min 8.6 _cell_measurement_theta_max 25.8 _exptl_crystal_description ' needle ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 2.111 _exptl_crystal_density_method none _exptl_crystal_F_000 512 _exptl_absorpt_coefficient_mu 8.040 _exptl_absorpt_correction_type ' empirical ' _exptl_absorpt_correction_T_min 0.589 _exptl_absorpt_correction_T_max 0.876 _exptl_absorpt_process_details ; using DIFABS strategy ; _exptl_special_details ; Diffractometer operator E. Herdtweck exposure_time 1500 s per image exposure_phi_range 1-360 exposure_delta_phi 1.5 exposure_sum_images 240 ; _publ_section_exptl_prep ; the crystal was fixed in a capillary with perfluorinated ether and transfered to the diffractometer ; _publ_section_exptl_refinement ; straight forward after integration with the program 'INTEGRATE' ; #=================================================================== # 7. EXPERIMENTAL DATA #=================================================================== _diffrn_ambient_temperature 173(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'NONIUS FR 591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'IPDS (STOE)' _diffrn_measurement_method ' oscillation ' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 # number of measured reflections (redundant set) _diffrn_reflns_number 11532 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0286 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.56 # number of unique reflections _reflns_number_total 2945 # number of observed reflections (> n sig(I)) _reflns_number_gt 2654 _reflns_observed_criterion >2sigma(i) _computing_data_collection 'IPDS (STOE)' _computing_cell_refinement 'IPDS (STOE)' _computing_data_reduction 'IPDS (STOE)' _computing_structure_solution 'SIR-92 (Giacovazzo, 1992)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1999)' _computing_publication_material 'PLATON (Spek, 1999)' #=================================================================== # 8. REFINEMENT DATA #=================================================================== _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+4.4621P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_number_reflns 2945 _refine_ls_number_parameters 217 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0276 _refine_ls_wR_factor_ref 0.0663 _refine_ls_wR_factor_gt 0.0653 _refine_ls_goodness_of_fit_ref 1.247 _refine_ls_restrained_S_all 1.247 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.931 _diffrn_reflns_theta_full 25.56 _diffrn_measured_fraction_theta_full 0.931 _refine_diff_density_max 0.942 _refine_diff_density_min -0.782 _refine_diff_density_rms 0.129 #=================================================================== # 9. ATOMIC COORDINATES AND THERMAL 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 Re Re Uani 0.27690(5) -0.29954(3) 0.59268(2) 1.000 0.0221(1) Fe Fe Uani 0.75797(17) 0.28288(8) 0.92914(6) 1.000 0.0241(3) O1 O Uani 0.1132(9) -0.1680(4) 0.5154(4) 1.000 0.0315(14) O2 O Uani 0.5677(9) -0.3387(5) 0.5523(4) 1.000 0.0360(17) O3 O Uani 0.1785(9) -0.3503(4) 0.7259(4) 1.000 0.0335(16) N N Uani 0.4039(10) -0.1408(5) 0.6338(4) 1.000 0.0234(17) C1 C Uani 0.1694(14) -0.4334(7) 0.5518(6) 1.000 0.035(3) C2 C Uani 0.6002(12) -0.1732(6) 0.6789(5) 1.000 0.0252(19) C3 C Uani 0.6768(13) -0.0882(7) 0.7080(5) 1.000 0.030(2) C4 C Uani 0.5527(13) 0.0334(6) 0.6918(5) 1.000 0.027(2) C5 C Uani 0.3518(13) 0.0681(6) 0.6434(5) 1.000 0.0271(19) C6 C Uani 0.2855(12) -0.0211(6) 0.6161(5) 1.000 0.0251(19) C7 C Uani 0.6295(13) 0.1230(7) 0.7232(5) 1.000 0.031(2) C8 C Uani 0.6990(13) 0.1928(6) 0.7505(5) 1.000 0.030(2) C9 C Uani 0.7948(12) 0.2757(6) 0.7803(5) 1.000 0.0243(19) C10 C Uani 1.0162(13) 0.2490(7) 0.8133(5) 1.000 0.030(2) C11 C Uani 1.0418(14) 0.3541(7) 0.8361(5) 1.000 0.033(2) C12 C Uani 0.8372(14) 0.4472(7) 0.8178(5) 1.000 0.034(2) C13 C Uani 0.6835(13) 0.4002(6) 0.7840(5) 1.000 0.029(2) C14 C Uani 0.5148(19) 0.1783(9) 1.0220(7) 1.000 0.055(4) C15 C Uani 0.734(3) 0.1207(9) 1.0506(7) 1.000 0.086(4) C16 C Uani 0.8122(19) 0.2081(15) 1.0831(6) 1.000 0.079(5) C17 C Uani 0.6363(19) 0.3157(10) 1.0709(6) 1.000 0.053(4) C18 C Uani 0.4602(16) 0.2944(8) 1.0355(6) 1.000 0.044(3) H1A H Uiso 0.24800 -0.51870 0.58920 1.000 0.0420 H1B H Uiso 0.20960 -0.41720 0.47550 1.000 0.0420 H1C H Uiso 0.00030 -0.42700 0.57160 1.000 0.0420 H2 H Uiso 0.68800 -0.25700 0.69100 1.000 0.0300 H3 H Uiso 0.81560 -0.11390 0.73930 1.000 0.0360 H5 H Uiso 0.26290 0.15180 0.62970 1.000 0.0330 H6 H Uiso 0.14930 0.00310 0.58320 1.000 0.0300 H10 H Uiso 1.12810 0.17290 0.81910 1.000 0.0360 H11 H Uiso 1.17400 0.36140 0.85980 1.000 0.0390 H12 H Uiso 0.80850 0.52800 0.82690 1.000 0.0400 H13 H Uiso 0.53260 0.44310 0.76670 1.000 0.0350 H14 H Uiso 0.41930 0.14320 0.99730 1.000 0.0660 H15 H Uiso 0.81650 0.03920 1.04920 1.000 0.1030 H16 H Uiso 0.95580 0.19500 1.10800 1.000 0.0950 H17 H Uiso 0.63920 0.39040 1.08490 1.000 0.0640 H18 H Uiso 0.31800 0.35270 1.02190 1.000 0.0530 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 Re 0.0223(2) 0.0220(1) 0.0228(1) -0.0076(1) -0.0035(1) -0.0046(1) Fe 0.0284(6) 0.0251(5) 0.0184(5) -0.0046(4) -0.0018(4) -0.0094(4) O1 0.038(3) 0.028(2) 0.030(2) -0.006(2) -0.015(2) -0.005(2) O2 0.024(3) 0.032(3) 0.053(3) -0.019(2) -0.001(2) -0.003(2) O3 0.046(3) 0.033(3) 0.026(2) -0.007(2) -0.005(2) -0.019(2) N 0.026(3) 0.021(3) 0.023(3) -0.006(2) -0.003(2) -0.006(2) C1 0.029(5) 0.041(4) 0.048(4) -0.025(3) -0.006(3) -0.011(3) C2 0.029(4) 0.024(3) 0.021(3) -0.005(2) -0.003(3) -0.006(3) C3 0.027(4) 0.042(4) 0.023(3) -0.006(3) -0.003(3) -0.016(3) C4 0.033(4) 0.034(4) 0.017(3) -0.009(3) 0.006(3) -0.019(3) C5 0.032(4) 0.022(3) 0.023(3) -0.005(3) 0.002(3) -0.006(3) C6 0.026(4) 0.027(3) 0.022(3) -0.008(3) -0.005(3) -0.003(3) C7 0.039(5) 0.036(4) 0.021(3) -0.011(3) 0.003(3) -0.017(3) C8 0.035(5) 0.031(4) 0.023(3) -0.007(3) 0.000(3) -0.011(3) C9 0.028(4) 0.027(3) 0.020(3) -0.008(3) 0.001(3) -0.012(3) C10 0.028(4) 0.035(4) 0.022(3) -0.009(3) 0.002(3) -0.003(3) C11 0.030(5) 0.047(4) 0.027(3) -0.012(3) 0.000(3) -0.021(3) C12 0.050(5) 0.026(4) 0.026(3) -0.005(3) -0.001(3) -0.018(3) C13 0.037(5) 0.024(3) 0.019(3) 0.001(3) -0.002(3) -0.008(3) C14 0.072(8) 0.057(6) 0.037(5) -0.012(4) 0.019(4) -0.040(5) C15 0.126(11) 0.033(5) 0.035(5) 0.015(4) 0.034(6) 0.018(6) C16 0.041(7) 0.159(13) 0.011(4) 0.011(5) -0.008(4) -0.025(7) C17 0.067(7) 0.079(7) 0.023(4) -0.020(4) 0.005(4) -0.036(5) C18 0.044(5) 0.057(5) 0.027(4) -0.013(4) 0.007(3) -0.012(4) #================================================================== # 10. MOLECULAR GEOMETRY #=================================================================== _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Re O1 1.712(5) . . yes Re O2 1.704(6) . . yes Re O3 1.722(5) . . yes Re N 2.417(6) . . yes Re C1 2.089(8) . . yes Fe C9 2.035(7) . . yes Fe C10 2.035(7) . . yes Fe C11 2.044(8) . . yes Fe C12 2.045(7) . . yes Fe C13 2.034(7) . . yes Fe C14 2.036(11) . . yes Fe C15 2.017(10) . . yes Fe C16 2.040(8) . . yes Fe C17 2.057(9) . . yes Fe C18 2.052(9) . . yes N C2 1.354(10) . . yes N C6 1.343(9) . . yes C2 C3 1.381(11) . . no C3 C4 1.373(11) . . no C4 C5 1.401(11) . . no C4 C7 1.448(11) . . no C5 C6 1.375(10) . . no C7 C8 1.186(11) . . no C8 C9 1.434(10) . . no C9 C10 1.418(11) . . no C9 C13 1.434(10) . . no C10 C11 1.402(11) . . no C11 C12 1.412(12) . . no C12 C13 1.402(11) . . no C14 C15 1.38(2) . . no C14 C18 1.363(14) . . no C15 C16 1.44(2) . . no C16 C17 1.395(19) . . no C17 C18 1.357(15) . . no C1 H1A 0.9796 . . no C1 H1B 0.9803 . . no C1 H1C 0.9798 . . no C2 H2 0.9500 . . no C3 H3 0.9501 . . no C5 H5 0.9501 . . no C6 H6 0.9495 . . no C10 H10 0.9493 . . no C11 H11 0.9499 . . no C12 H12 0.9499 . . no C13 H13 0.9495 . . no C14 H14 0.9492 . . no C15 H15 0.9488 . . no C16 H16 0.9504 . . no C17 H17 0.9497 . . no C18 H18 0.9501 . . 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 O1 Re O2 119.7(3) . . . yes O1 Re O3 117.5(2) . . . yes O1 Re N 82.0(2) . . . yes O1 Re C1 96.7(3) . . . yes O2 Re O3 118.0(3) . . . yes O2 Re N 82.2(2) . . . yes O2 Re C1 97.2(3) . . . yes O3 Re N 83.8(2) . . . yes O3 Re C1 98.1(3) . . . yes N Re C1 178.1(2) . . . yes C9 Fe C10 40.8(3) . . . yes C9 Fe C11 68.2(3) . . . yes C9 Fe C12 68.3(3) . . . yes C9 Fe C13 41.3(3) . . . yes C9 Fe C14 108.4(3) . . . yes C9 Fe C15 117.8(4) . . . yes C9 Fe C16 153.0(5) . . . yes C9 Fe C17 165.1(4) . . . yes C9 Fe C18 128.8(3) . . . yes C10 Fe C11 40.2(3) . . . yes C10 Fe C12 68.0(3) . . . yes C10 Fe C13 68.7(3) . . . yes C10 Fe C14 130.4(4) . . . yes C10 Fe C15 110.0(4) . . . yes C10 Fe C16 120.2(4) . . . yes C10 Fe C17 153.0(4) . . . yes C10 Fe C18 167.2(4) . . . yes C11 Fe C12 40.4(3) . . . yes C11 Fe C13 68.1(3) . . . yes C11 Fe C14 168.7(4) . . . yes C11 Fe C15 131.1(6) . . . yes C11 Fe C16 110.2(4) . . . yes C11 Fe C17 119.6(4) . . . yes C11 Fe C18 151.4(3) . . . yes C12 Fe C13 40.2(3) . . . yes C12 Fe C14 149.6(4) . . . yes C12 Fe C15 168.9(5) . . . yes C12 Fe C16 129.1(5) . . . yes C12 Fe C17 108.7(4) . . . yes C12 Fe C18 118.2(3) . . . yes C13 Fe C14 117.0(4) . . . yes C13 Fe C15 150.4(5) . . . yes C13 Fe C16 165.2(5) . . . yes C13 Fe C17 127.1(4) . . . yes C13 Fe C18 108.2(3) . . . yes C14 Fe C15 39.9(6) . . . yes C14 Fe C16 67.6(5) . . . yes C14 Fe C17 66.4(4) . . . yes C14 Fe C18 38.9(4) . . . yes C15 Fe C16 41.6(6) . . . yes C15 Fe C17 67.8(4) . . . yes C15 Fe C18 66.2(5) . . . yes C16 Fe C17 39.8(5) . . . yes C16 Fe C18 65.8(4) . . . yes C17 Fe C18 38.6(4) . . . yes Re N C2 119.3(4) . . . yes Re N C6 123.0(5) . . . yes C2 N C6 117.7(6) . . . yes N C2 C3 122.0(7) . . . yes C2 C3 C4 120.1(7) . . . no C3 C4 C5 118.1(7) . . . no C3 C4 C7 120.7(7) . . . no C5 C4 C7 121.2(7) . . . no C4 C5 C6 118.8(7) . . . no N C6 C5 123.2(7) . . . yes C4 C7 C8 177.5(8) . . . no C7 C8 C9 177.0(8) . . . no Fe C9 C8 125.5(5) . . . yes Fe C9 C10 69.6(4) . . . yes Fe C9 C13 69.3(4) . . . yes C8 C9 C10 126.4(7) . . . no C8 C9 C13 126.5(7) . . . no C10 C9 C13 107.1(7) . . . no Fe C10 C9 69.6(4) . . . yes Fe C10 C11 70.3(4) . . . yes C9 C10 C11 108.4(7) . . . no Fe C11 C10 69.5(5) . . . yes Fe C11 C12 69.8(5) . . . yes C10 C11 C12 108.2(7) . . . no Fe C12 C11 69.8(4) . . . yes Fe C12 C13 69.5(4) . . . yes C11 C12 C13 108.5(7) . . . no Fe C13 C9 69.4(4) . . . yes Fe C13 C12 70.3(4) . . . yes C9 C13 C12 107.8(7) . . . no Fe C14 C15 69.3(7) . . . yes Fe C14 C18 71.1(6) . . . yes C15 C14 C18 107.9(10) . . . no Fe C15 C14 70.8(6) . . . yes Fe C15 C16 70.0(6) . . . yes C14 C15 C16 106.8(10) . . . no Fe C16 C15 68.4(5) . . . yes Fe C16 C17 70.8(5) . . . yes C15 C16 C17 106.7(11) . . . no Fe C17 C16 69.4(5) . . . yes Fe C17 C18 70.5(5) . . . yes C16 C17 C18 107.7(10) . . . no Fe C18 C14 69.9(6) . . . yes Fe C18 C17 70.9(6) . . . yes C14 C18 C17 110.9(10) . . . no Re C1 H1A 109.42 . . . no Re C1 H1B 109.46 . . . no Re C1 H1C 109.42 . . . no H1A C1 H1B 109.50 . . . no H1A C1 H1C 109.48 . . . no H1B C1 H1C 109.55 . . . no N C2 H2 119.05 . . . no C3 C2 H2 118.92 . . . no C2 C3 H3 119.93 . . . no C4 C3 H3 119.95 . . . no C4 C5 H5 120.55 . . . no C6 C5 H5 120.61 . . . no N C6 H6 118.39 . . . no C5 C6 H6 118.41 . . . no Fe C10 H10 125.82 . . . no C9 C10 H10 125.88 . . . no C11 C10 H10 125.73 . . . no Fe C11 H11 126.32 . . . no C10 C11 H11 125.87 . . . no C12 C11 H11 125.90 . . . no Fe C12 H12 126.51 . . . no C11 C12 H12 125.79 . . . no C13 C12 H12 125.75 . . . no Fe C13 H13 125.73 . . . no C9 C13 H13 126.11 . . . no C12 C13 H13 126.10 . . . no Fe C14 H14 125.10 . . . no C15 C14 H14 126.08 . . . no C18 C14 H14 125.98 . . . no Fe C15 H15 124.34 . . . no C14 C15 H15 126.53 . . . no C16 C15 H15 126.67 . . . no Fe C16 H16 125.75 . . . no C15 C16 H16 126.66 . . . no C17 C16 H16 126.68 . . . no Fe C17 H17 125.50 . . . no C16 C17 H17 126.15 . . . no C18 C17 H17 126.17 . . . no Fe C18 H18 126.19 . . . no C14 C18 H18 124.58 . . . no C17 C18 H18 124.51 . . . no # End of Crystallographic Information File