# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_V130316a #TrackingRef '18997_web_deposit_cif_file_0_ShinichiNakatsuji_1364538012.1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H28 Fe N O3' _chemical_formula_moiety 'C21 H28 Fe N O3' _chemical_formula_weight 398.30 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _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 6.0132(13) _cell_length_b 14.588(4) _cell_length_c 22.279(5) _cell_angle_alpha 90.0000 _cell_angle_beta 95.358(5) _cell_angle_gamma 90.0000 _cell_volume 1945.7(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4696 _cell_measurement_theta_min 1.67 _cell_measurement_theta_max 29.95 _cell_measurement_temperature 296 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 1.360 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 844.00 _exptl_absorpt_coefficient_mu 0.794 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.823 _exptl_absorpt_correction_T_max 0.961 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 296 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 14000 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measured_fraction_theta_full 0.971 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4336 _reflns_number_gt 2949 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0636 _refine_ls_wR_factor_ref 0.1962 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4336 _refine_ls_number_parameters 235 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.440 _refine_diff_density_min -0.450 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 1.22539(9) 0.44266(4) 0.22623(2) 0.0423(3) Uani 1.0 4 d . . . O1 O 0.8023(4) 0.38985(19) 0.37343(10) 0.0437(7) Uani 1.0 4 d . . . O2 O 1.1059(5) 0.4114(3) 0.43776(12) 0.0621(9) Uani 1.0 4 d . . . O3 O 0.3030(5) 0.2111(2) 0.56237(13) 0.0628(9) Uani 1.0 4 d . . . N1 N 0.4461(5) 0.2478(2) 0.53083(13) 0.0408(8) Uani 1.0 4 d . . . C1 C 1.1468(12) 0.5768(4) 0.2095(3) 0.0808(18) Uani 1.0 4 d . . . C2 C 1.3742(12) 0.5685(4) 0.2283(3) 0.0796(17) Uani 1.0 4 d . . . C3 C 1.4696(8) 0.5126(4) 0.1885(3) 0.0771(17) Uani 1.0 4 d . . . C4 C 1.3011(10) 0.4849(4) 0.1440(2) 0.0744(16) Uani 1.0 4 d . . . C5 C 1.0996(9) 0.5247(4) 0.1573(3) 0.0760(16) Uani 1.0 4 d . . . C6 C 1.0495(6) 0.3943(3) 0.29363(15) 0.0405(9) Uani 1.0 4 d . . . C7 C 1.2819(6) 0.3794(3) 0.30797(17) 0.0445(10) Uani 1.0 4 d . . . C8 C 1.3610(8) 0.3243(4) 0.26317(19) 0.0562(11) Uani 1.0 4 d . . . C9 C 1.1831(8) 0.3043(4) 0.2201(2) 0.0610(13) Uani 1.0 4 d . . . C10 C 0.9884(7) 0.3469(4) 0.23865(18) 0.0534(11) Uani 1.0 4 d . . . C11 C 0.8975(7) 0.4475(3) 0.32923(16) 0.0449(10) Uani 1.0 4 d . . . C12 C 0.9239(7) 0.3772(3) 0.42650(15) 0.0397(9) Uani 1.0 4 d . . . C13 C 0.8074(6) 0.3181(3) 0.46932(15) 0.0368(8) Uani 1.0 4 d . . . C14 C 0.6783(7) 0.3807(3) 0.50844(15) 0.0403(9) Uani 1.0 4 d . . . C15 C 0.6431(7) 0.2494(3) 0.43852(16) 0.0415(9) Uani 1.0 4 d . . . C16 C 0.5674(7) 0.3287(3) 0.55805(15) 0.0406(9) Uani 1.0 4 d . . . C17 C 0.5288(7) 0.1891(3) 0.48232(17) 0.0444(9) Uani 1.0 4 d . . . C18 C 0.3973(7) 0.3918(3) 0.58347(18) 0.0505(10) Uani 1.0 4 d . . . C19 C 0.7408(8) 0.2974(4) 0.60866(17) 0.0588(12) Uani 1.0 4 d . . . C20 C 0.3253(8) 0.1438(3) 0.4489(2) 0.0581(12) Uani 1.0 4 d . . . C21 C 0.6873(8) 0.1165(3) 0.5107(2) 0.0586(12) Uani 1.0 4 d . . . H1 H 1.0440 0.6112 0.2286 0.0970 Uiso 1.0 4 calc R . . H2 H 1.4481 0.5963 0.2621 0.0955 Uiso 1.0 4 calc R . . H3 H 1.6193 0.4958 0.1906 0.0926 Uiso 1.0 4 calc R . . H4 H 1.3203 0.4467 0.1115 0.0893 Uiso 1.0 4 calc R . . H5 H 0.9609 0.5179 0.1355 0.0913 Uiso 1.0 4 calc R . . H7 H 1.3673 0.4025 0.3416 0.0534 Uiso 1.0 4 calc R . . H8 H 1.5074 0.3042 0.2622 0.0674 Uiso 1.0 4 calc R . . H9 H 1.1909 0.2693 0.1855 0.0732 Uiso 1.0 4 calc R . . H10 H 0.8461 0.3443 0.2185 0.0641 Uiso 1.0 4 calc R . . H11A H 0.9797 0.4975 0.3497 0.0538 Uiso 1.0 4 calc R . . H11B H 0.7783 0.4738 0.3023 0.0538 Uiso 1.0 4 calc R . . H13 H 0.9203 0.2846 0.4953 0.0442 Uiso 1.0 4 calc R . . H14A H 0.5637 0.4126 0.4829 0.0484 Uiso 1.0 4 calc R . . H14B H 0.7795 0.4263 0.5272 0.0484 Uiso 1.0 4 calc R . . H15A H 0.7221 0.2104 0.4123 0.0498 Uiso 1.0 4 calc R . . H15B H 0.5297 0.2826 0.4134 0.0498 Uiso 1.0 4 calc R . . H18A H 0.3528 0.3663 0.6202 0.0606 Uiso 1.0 4 calc R . . H18B H 0.2689 0.3978 0.5547 0.0606 Uiso 1.0 4 calc R . . H18C H 0.4631 0.4510 0.5915 0.0606 Uiso 1.0 4 calc R . . H19A H 0.6821 0.2467 0.6297 0.0706 Uiso 1.0 4 calc R . . H19B H 0.7743 0.3471 0.6362 0.0706 Uiso 1.0 4 calc R . . H19C H 0.8747 0.2787 0.5917 0.0706 Uiso 1.0 4 calc R . . H20A H 0.2253 0.1902 0.4318 0.0698 Uiso 1.0 4 calc R . . H20B H 0.2503 0.1070 0.4765 0.0698 Uiso 1.0 4 calc R . . H20C H 0.3721 0.1056 0.4173 0.0698 Uiso 1.0 4 calc R . . H21A H 0.6100 0.0790 0.5374 0.0703 Uiso 1.0 4 calc R . . H21B H 0.8119 0.1458 0.5330 0.0703 Uiso 1.0 4 calc R . . H21C H 0.7399 0.0789 0.4796 0.0703 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0397(4) 0.0503(4) 0.0383(4) -0.0012(3) 0.0111(3) 0.0040(3) O1 0.0356(13) 0.0586(19) 0.0378(14) -0.0048(12) 0.0084(11) 0.0103(12) O2 0.0539(18) 0.083(3) 0.0482(16) -0.0304(17) -0.0011(14) 0.0059(15) O3 0.071(2) 0.0502(19) 0.074(2) -0.0146(16) 0.0424(17) -0.0025(15) N1 0.0445(17) 0.0348(18) 0.0453(17) -0.0067(14) 0.0153(14) 0.0006(14) C1 0.105(5) 0.061(4) 0.084(4) 0.023(4) 0.045(4) 0.017(3) C2 0.109(5) 0.066(4) 0.064(4) -0.027(4) 0.009(4) 0.010(3) C3 0.050(3) 0.087(5) 0.099(4) -0.001(3) 0.026(3) 0.041(4) C4 0.102(5) 0.076(4) 0.051(3) -0.001(4) 0.039(3) 0.017(3) C5 0.060(3) 0.092(5) 0.074(4) -0.001(3) -0.002(3) 0.040(4) C6 0.0378(19) 0.047(3) 0.0375(19) -0.0007(17) 0.0082(16) 0.0043(17) C7 0.0386(19) 0.050(3) 0.046(2) -0.0058(17) 0.0070(17) 0.0117(18) C8 0.044(3) 0.059(3) 0.068(3) 0.007(2) 0.021(3) 0.012(3) C9 0.069(3) 0.054(3) 0.064(3) -0.005(3) 0.025(3) -0.007(2) C10 0.048(3) 0.064(3) 0.049(3) -0.011(2) 0.008(2) -0.000(2) C11 0.047(3) 0.051(3) 0.039(2) 0.0041(18) 0.0149(17) 0.0121(16) C12 0.045(2) 0.041(3) 0.0338(19) -0.0018(17) 0.0075(16) 0.0005(15) C13 0.0410(19) 0.034(2) 0.0354(18) -0.0029(16) 0.0054(15) 0.0003(15) C14 0.049(2) 0.034(3) 0.0391(19) -0.0065(16) 0.0080(17) -0.0002(15) C15 0.046(2) 0.040(3) 0.0405(19) -0.0051(17) 0.0131(16) -0.0054(16) C16 0.050(2) 0.039(3) 0.0331(18) -0.0039(17) 0.0061(16) -0.0022(16) C17 0.051(3) 0.033(3) 0.051(3) -0.0032(17) 0.0137(19) -0.0051(17) C18 0.062(3) 0.044(3) 0.049(3) 0.001(2) 0.021(2) -0.0051(18) C19 0.064(3) 0.071(4) 0.042(3) 0.004(3) 0.005(2) 0.007(2) C20 0.059(3) 0.049(3) 0.068(3) -0.016(2) 0.014(3) -0.016(2) C21 0.072(3) 0.036(3) 0.072(3) 0.012(2) 0.024(3) 0.008(2) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe1 C1 2.039(6) yes . . Fe1 C2 2.041(6) yes . . Fe1 C3 2.033(6) yes . . Fe1 C4 2.024(5) yes . . Fe1 C5 2.036(6) yes . . Fe1 C6 2.041(4) yes . . Fe1 C7 2.041(4) yes . . Fe1 C8 2.049(5) yes . . Fe1 C9 2.037(5) yes . . Fe1 C10 2.032(5) yes . . O1 C11 1.453(5) yes . . O1 C12 1.344(4) yes . . O2 C12 1.207(5) yes . . O3 N1 1.278(5) yes . . N1 C16 1.487(5) yes . . N1 C17 1.500(5) yes . . C1 C2 1.397(10) yes . . C1 C5 1.396(8) yes . . C2 C3 1.369(9) yes . . C3 C4 1.409(8) yes . . C4 C5 1.400(8) yes . . C6 C7 1.421(5) yes . . C6 C10 1.424(6) yes . . C6 C11 1.484(6) yes . . C7 C8 1.399(6) yes . . C8 C9 1.399(6) yes . . C9 C10 1.421(7) yes . . C12 C13 1.507(6) yes . . C13 C14 1.524(6) yes . . C13 C15 1.525(5) yes . . C14 C16 1.542(6) yes . . C15 C17 1.524(6) yes . . C16 C18 1.524(6) yes . . C16 C19 1.532(6) yes . . C17 C20 1.522(6) yes . . C17 C21 1.522(6) yes . . C1 H1 0.930 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C5 H5 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C11 H11A 0.970 no . . C11 H11B 0.970 no . . C13 H13 0.980 no . . C14 H14A 0.970 no . . C14 H14B 0.970 no . . C15 H15A 0.970 no . . C15 H15B 0.970 no . . C18 H18A 0.960 no . . C18 H18B 0.960 no . . C18 H18C 0.960 no . . C19 H19A 0.960 no . . C19 H19B 0.960 no . . C19 H19C 0.960 no . . C20 H20A 0.960 no . . C20 H20B 0.960 no . . C20 H20C 0.960 no . . C21 H21A 0.960 no . . C21 H21B 0.960 no . . C21 H21C 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 Fe1 C2 40.0(3) yes . . . C1 Fe1 C3 66.9(3) yes . . . C1 Fe1 C4 67.1(3) yes . . . C1 Fe1 C5 40.1(3) yes . . . C1 Fe1 C6 109.8(3) yes . . . C1 Fe1 C7 127.8(2) yes . . . C1 Fe1 C8 163.5(2) yes . . . C1 Fe1 C9 155.9(3) yes . . . C1 Fe1 C10 122.1(3) yes . . . C2 Fe1 C3 39.3(3) yes . . . C2 Fe1 C4 67.1(3) yes . . . C2 Fe1 C5 67.6(3) yes . . . C2 Fe1 C6 123.4(2) yes . . . C2 Fe1 C7 110.51(19) yes . . . C2 Fe1 C8 126.3(3) yes . . . C2 Fe1 C9 160.8(3) yes . . . C2 Fe1 C10 157.9(3) yes . . . C3 Fe1 C4 40.7(3) yes . . . C3 Fe1 C5 68.0(3) yes . . . C3 Fe1 C6 157.08(19) yes . . . C3 Fe1 C7 121.92(19) yes . . . C3 Fe1 C8 108.2(2) yes . . . C3 Fe1 C9 124.0(3) yes . . . C3 Fe1 C10 160.7(2) yes . . . C4 Fe1 C5 40.4(3) yes . . . C4 Fe1 C6 161.16(19) yes . . . C4 Fe1 C7 155.8(2) yes . . . C4 Fe1 C8 120.3(2) yes . . . C4 Fe1 C9 106.1(2) yes . . . C4 Fe1 C10 123.5(2) yes . . . C5 Fe1 C6 125.18(19) yes . . . C5 Fe1 C7 163.3(2) yes . . . C5 Fe1 C8 154.7(2) yes . . . C5 Fe1 C9 119.8(2) yes . . . C5 Fe1 C10 106.90(19) yes . . . C6 Fe1 C7 40.74(15) yes . . . C6 Fe1 C8 68.13(17) yes . . . C6 Fe1 C9 68.73(18) yes . . . C6 Fe1 C10 40.94(16) yes . . . C7 Fe1 C8 40.00(17) yes . . . C7 Fe1 C9 67.76(17) yes . . . C7 Fe1 C10 68.19(16) yes . . . C8 Fe1 C9 40.05(18) yes . . . C8 Fe1 C10 67.91(18) yes . . . C9 Fe1 C10 40.86(19) yes . . . C11 O1 C12 117.3(3) yes . . . O3 N1 C16 116.0(3) yes . . . O3 N1 C17 116.3(3) yes . . . C16 N1 C17 124.4(3) yes . . . Fe1 C1 C2 70.1(4) yes . . . Fe1 C1 C5 69.9(4) yes . . . C2 C1 C5 108.7(6) yes . . . Fe1 C2 C1 69.9(4) yes . . . Fe1 C2 C3 70.0(4) yes . . . C1 C2 C3 108.4(5) yes . . . Fe1 C3 C2 70.7(4) yes . . . Fe1 C3 C4 69.3(3) yes . . . C2 C3 C4 108.0(5) yes . . . Fe1 C4 C3 70.0(3) yes . . . Fe1 C4 C5 70.3(4) yes . . . C3 C4 C5 108.2(5) yes . . . Fe1 C5 C1 70.1(4) yes . . . Fe1 C5 C4 69.3(3) yes . . . C1 C5 C4 106.8(5) yes . . . Fe1 C6 C7 69.6(3) yes . . . Fe1 C6 C10 69.2(3) yes . . . Fe1 C6 C11 126.9(3) yes . . . C7 C6 C10 106.7(4) yes . . . C7 C6 C11 127.0(4) yes . . . C10 C6 C11 126.3(4) yes . . . Fe1 C7 C6 69.6(2) yes . . . Fe1 C7 C8 70.3(3) yes . . . C6 C7 C8 108.7(4) yes . . . Fe1 C8 C7 69.7(3) yes . . . Fe1 C8 C9 69.5(3) yes . . . C7 C8 C9 108.7(4) yes . . . Fe1 C9 C8 70.4(3) yes . . . Fe1 C9 C10 69.4(3) yes . . . C8 C9 C10 107.9(4) yes . . . Fe1 C10 C6 69.9(3) yes . . . Fe1 C10 C9 69.7(3) yes . . . C6 C10 C9 108.0(4) yes . . . O1 C11 C6 111.2(4) yes . . . O1 C12 O2 122.3(4) yes . . . O1 C12 C13 112.9(3) yes . . . O2 C12 C13 124.8(4) yes . . . C12 C13 C14 108.1(3) yes . . . C12 C13 C15 114.3(3) yes . . . C14 C13 C15 107.9(3) yes . . . C13 C14 C16 113.1(3) yes . . . C13 C15 C17 113.8(3) yes . . . N1 C16 C14 109.1(3) yes . . . N1 C16 C18 108.1(3) yes . . . N1 C16 C19 109.7(4) yes . . . C14 C16 C18 108.6(3) yes . . . C14 C16 C19 111.3(4) yes . . . C18 C16 C19 109.9(3) yes . . . N1 C17 C15 109.3(3) yes . . . N1 C17 C20 107.2(4) yes . . . N1 C17 C21 109.6(3) yes . . . C15 C17 C20 109.1(4) yes . . . C15 C17 C21 111.4(4) yes . . . C20 C17 C21 110.2(4) yes . . . Fe1 C1 H1 125.973 no . . . C2 C1 H1 125.659 no . . . C5 C1 H1 125.662 no . . . Fe1 C2 H2 125.841 no . . . C1 C2 H2 125.821 no . . . C3 C2 H2 125.824 no . . . Fe1 C3 H3 125.553 no . . . C2 C3 H3 125.995 no . . . C4 C3 H3 126.002 no . . . Fe1 C4 H4 125.363 no . . . C3 C4 H4 125.929 no . . . C5 C4 H4 125.920 no . . . Fe1 C5 H5 125.568 no . . . C1 C5 H5 126.596 no . . . C4 C5 H5 126.594 no . . . Fe1 C7 H7 126.002 no . . . C6 C7 H7 125.663 no . . . C8 C7 H7 125.667 no . . . Fe1 C8 H8 126.694 no . . . C7 C8 H8 125.666 no . . . C9 C8 H8 125.657 no . . . Fe1 C9 H9 125.697 no . . . C8 C9 H9 126.063 no . . . C10 C9 H9 126.056 no . . . Fe1 C10 H10 125.976 no . . . C6 C10 H10 125.978 no . . . C9 C10 H10 125.991 no . . . O1 C11 H11A 109.397 no . . . O1 C11 H11B 109.404 no . . . C6 C11 H11A 109.404 no . . . C6 C11 H11B 109.409 no . . . H11A C11 H11B 108.014 no . . . C12 C13 H13 108.793 no . . . C14 C13 H13 108.809 no . . . C15 C13 H13 108.798 no . . . C13 C14 H14A 108.960 no . . . C13 C14 H14B 108.959 no . . . C16 C14 H14A 108.954 no . . . C16 C14 H14B 108.954 no . . . H14A C14 H14B 107.770 no . . . C13 C15 H15A 108.804 no . . . C13 C15 H15B 108.804 no . . . C17 C15 H15A 108.797 no . . . C17 C15 H15B 108.804 no . . . H15A C15 H15B 107.677 no . . . C16 C18 H18A 109.472 no . . . C16 C18 H18B 109.476 no . . . C16 C18 H18C 109.473 no . . . H18A C18 H18B 109.467 no . . . H18A C18 H18C 109.470 no . . . H18B C18 H18C 109.470 no . . . C16 C19 H19A 109.473 no . . . C16 C19 H19B 109.473 no . . . C16 C19 H19C 109.470 no . . . H19A C19 H19B 109.471 no . . . H19A C19 H19C 109.469 no . . . H19B C19 H19C 109.471 no . . . C17 C20 H20A 109.478 no . . . C17 C20 H20B 109.474 no . . . C17 C20 H20C 109.467 no . . . H20A C20 H20B 109.474 no . . . H20A C20 H20C 109.471 no . . . H20B C20 H20C 109.464 no . . . C17 C21 H21A 109.471 no . . . C17 C21 H21B 109.474 no . . . C17 C21 H21C 109.475 no . . . H21A C21 H21B 109.476 no . . . H21A C21 H21C 109.464 no . . . H21B C21 H21C 109.467 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 Fe1 C2 C1 0.0(3) no . . . . C1 Fe1 C2 C3 -119.3(5) no . . . . C2 Fe1 C1 C2 0.0(3) no . . . . C2 Fe1 C1 C5 119.7(5) no . . . . C1 Fe1 C3 C2 37.6(3) no . . . . C1 Fe1 C3 C4 -81.2(3) no . . . . C3 Fe1 C1 C2 -36.9(3) no . . . . C3 Fe1 C1 C5 82.8(3) no . . . . C1 Fe1 C4 C3 80.6(3) no . . . . C1 Fe1 C4 C5 -38.2(3) no . . . . C4 Fe1 C1 C2 -81.2(3) no . . . . C4 Fe1 C1 C5 38.5(3) no . . . . C1 Fe1 C5 C1 0.0(3) no . . . . C1 Fe1 C5 C4 117.7(5) no . . . . C5 Fe1 C1 C2 -119.7(5) no . . . . C5 Fe1 C1 C5 0.0(3) no . . . . C1 Fe1 C6 C7 -125.5(3) no . . . . C1 Fe1 C6 C10 116.5(3) no . . . . C1 Fe1 C6 C11 -3.9(4) no . . . . C6 Fe1 C1 C2 118.7(3) no . . . . C6 Fe1 C1 C5 -121.6(3) no . . . . C1 Fe1 C7 C6 75.9(3) no . . . . C1 Fe1 C7 C8 -164.4(3) no . . . . C7 Fe1 C1 C2 76.5(4) no . . . . C7 Fe1 C1 C5 -163.83(17) no . . . . C1 Fe1 C9 C8 -172.0(5) no . . . . C1 Fe1 C9 C10 -53.2(6) no . . . . C9 Fe1 C1 C2 -159.3(4) no . . . . C9 Fe1 C1 C5 -39.6(7) no . . . . C1 Fe1 C10 C6 -83.6(3) no . . . . C1 Fe1 C10 C9 157.3(3) no . . . . C10 Fe1 C1 C2 162.52(18) no . . . . C10 Fe1 C1 C5 -77.8(3) no . . . . C2 Fe1 C3 C2 0.0(3) no . . . . C2 Fe1 C3 C4 -118.8(4) no . . . . C3 Fe1 C2 C1 119.3(4) no . . . . C3 Fe1 C2 C3 0.0(3) no . . . . C2 Fe1 C4 C3 37.0(3) no . . . . C2 Fe1 C4 C5 -81.8(3) no . . . . C4 Fe1 C2 C1 81.1(3) no . . . . C4 Fe1 C2 C3 -38.3(3) no . . . . C2 Fe1 C5 C1 -37.2(3) no . . . . C2 Fe1 C5 C4 80.6(3) no . . . . C5 Fe1 C2 C1 37.2(3) no . . . . C5 Fe1 C2 C3 -82.2(3) no . . . . C2 Fe1 C6 C7 -83.0(3) no . . . . C2 Fe1 C6 C10 159.0(3) no . . . . C2 Fe1 C6 C11 38.6(4) no . . . . C6 Fe1 C2 C1 -81.2(3) no . . . . C6 Fe1 C2 C3 159.50(16) no . . . . C2 Fe1 C7 C6 117.8(3) no . . . . C2 Fe1 C7 C8 -122.5(3) no . . . . C7 Fe1 C2 C1 -124.9(2) no . . . . C7 Fe1 C2 C3 115.7(3) no . . . . C2 Fe1 C8 C7 78.5(3) no . . . . C2 Fe1 C8 C9 -161.3(3) no . . . . C8 Fe1 C2 C1 -167.18(18) no . . . . C8 Fe1 C2 C3 73.5(3) no . . . . C2 Fe1 C10 C6 -52.7(6) no . . . . C2 Fe1 C10 C9 -171.8(5) no . . . . C10 Fe1 C2 C1 -42.6(6) no . . . . C10 Fe1 C2 C3 -161.9(4) no . . . . C3 Fe1 C4 C3 0.0(3) no . . . . C3 Fe1 C4 C5 -118.8(4) no . . . . C4 Fe1 C3 C2 118.8(4) no . . . . C4 Fe1 C3 C4 0.0(3) no . . . . C3 Fe1 C5 C1 -79.7(3) no . . . . C3 Fe1 C5 C4 38.0(3) no . . . . C5 Fe1 C3 C2 81.1(3) no . . . . C5 Fe1 C3 C4 -37.7(3) no . . . . C3 Fe1 C6 C7 -48.3(6) no . . . . C3 Fe1 C6 C10 -166.3(5) no . . . . C3 Fe1 C6 C11 73.3(6) no . . . . C6 Fe1 C3 C2 -48.7(6) no . . . . C6 Fe1 C3 C4 -167.5(4) no . . . . C3 Fe1 C7 C6 160.0(2) no . . . . C3 Fe1 C7 C8 -80.3(3) no . . . . C7 Fe1 C3 C2 -83.7(3) no . . . . C7 Fe1 C3 C4 157.47(17) no . . . . C3 Fe1 C8 C7 118.2(3) no . . . . C3 Fe1 C8 C9 -121.6(3) no . . . . C8 Fe1 C3 C2 -125.6(2) no . . . . C8 Fe1 C3 C4 115.6(2) no . . . . C3 Fe1 C9 C8 77.5(3) no . . . . C3 Fe1 C9 C10 -163.7(2) no . . . . C9 Fe1 C3 C2 -166.97(18) no . . . . C9 Fe1 C3 C4 74.2(3) no . . . . C4 Fe1 C5 C1 -117.7(4) no . . . . C4 Fe1 C5 C4 0.0(3) no . . . . C5 Fe1 C4 C3 118.8(4) no . . . . C5 Fe1 C4 C5 0.0(3) no . . . . C4 Fe1 C7 C6 -162.6(4) no . . . . C4 Fe1 C7 C8 -42.8(6) no . . . . C7 Fe1 C4 C3 -52.4(6) no . . . . C7 Fe1 C4 C5 -171.3(4) no . . . . C4 Fe1 C8 C7 161.1(2) no . . . . C4 Fe1 C8 C9 -78.7(3) no . . . . C8 Fe1 C4 C3 -82.8(3) no . . . . C8 Fe1 C4 C5 158.32(18) no . . . . C4 Fe1 C9 C8 118.2(3) no . . . . C4 Fe1 C9 C10 -123.0(3) no . . . . C9 Fe1 C4 C3 -123.9(3) no . . . . C9 Fe1 C4 C5 117.3(3) no . . . . C4 Fe1 C10 C6 -165.7(3) no . . . . C4 Fe1 C10 C9 75.2(3) no . . . . C10 Fe1 C4 C3 -165.08(18) no . . . . C10 Fe1 C4 C5 76.1(3) no . . . . C5 Fe1 C6 C7 -167.6(2) no . . . . C5 Fe1 C6 C10 74.4(3) no . . . . C5 Fe1 C6 C11 -46.0(4) no . . . . C6 Fe1 C5 C1 78.8(3) no . . . . C6 Fe1 C5 C4 -163.48(16) no . . . . C5 Fe1 C8 C7 -164.8(4) no . . . . C5 Fe1 C8 C9 -44.6(6) no . . . . C8 Fe1 C5 C1 -166.0(4) no . . . . C8 Fe1 C5 C4 -48.3(6) no . . . . C5 Fe1 C9 C8 159.8(2) no . . . . C5 Fe1 C9 C10 -81.4(3) no . . . . C9 Fe1 C5 C1 162.58(19) no . . . . C9 Fe1 C5 C4 -79.7(3) no . . . . C5 Fe1 C10 C6 -124.7(2) no . . . . C5 Fe1 C10 C9 116.2(2) no . . . . C10 Fe1 C5 C1 120.0(2) no . . . . C10 Fe1 C5 C4 -122.2(2) no . . . . C6 Fe1 C7 C6 0.00(17) no . . . . C6 Fe1 C7 C8 119.7(3) no . . . . C7 Fe1 C6 C7 0.00(17) no . . . . C7 Fe1 C6 C10 -118.0(3) no . . . . C7 Fe1 C6 C11 121.6(4) no . . . . C6 Fe1 C8 C7 -37.64(16) no . . . . C6 Fe1 C8 C9 82.53(19) no . . . . C8 Fe1 C6 C7 36.98(16) no . . . . C8 Fe1 C6 C10 -81.04(18) no . . . . C8 Fe1 C6 C11 158.6(3) no . . . . C6 Fe1 C9 C8 -80.91(19) no . . . . C6 Fe1 C9 C10 37.90(15) no . . . . C9 Fe1 C6 C7 80.18(19) no . . . . C9 Fe1 C6 C10 -37.83(17) no . . . . C9 Fe1 C6 C11 -158.2(3) no . . . . C6 Fe1 C10 C6 0.00(16) no . . . . C6 Fe1 C10 C9 -119.1(3) no . . . . C10 Fe1 C6 C7 118.0(3) no . . . . C10 Fe1 C6 C10 0.00(19) no . . . . C10 Fe1 C6 C11 -120.4(4) no . . . . C7 Fe1 C8 C7 0.00(17) no . . . . C7 Fe1 C8 C9 120.2(3) no . . . . C8 Fe1 C7 C6 -119.7(3) no . . . . C8 Fe1 C7 C8 0.00(19) no . . . . C7 Fe1 C9 C8 -36.89(17) no . . . . C7 Fe1 C9 C10 81.91(19) no . . . . C9 Fe1 C7 C6 -82.8(2) no . . . . C9 Fe1 C7 C8 36.94(18) no . . . . C7 Fe1 C10 C6 38.36(16) no . . . . C7 Fe1 C10 C9 -80.76(18) no . . . . C10 Fe1 C7 C6 -38.54(17) no . . . . C10 Fe1 C7 C8 81.18(19) no . . . . C8 Fe1 C9 C8 0.0(2) no . . . . C8 Fe1 C9 C10 118.8(4) no . . . . C9 Fe1 C8 C7 -120.2(4) no . . . . C9 Fe1 C8 C9 0.0(2) no . . . . C8 Fe1 C10 C6 81.63(19) no . . . . C8 Fe1 C10 C9 -37.48(17) no . . . . C10 Fe1 C8 C7 -81.9(2) no . . . . C10 Fe1 C8 C9 38.22(17) no . . . . C9 Fe1 C10 C6 119.1(3) no . . . . C9 Fe1 C10 C9 0.00(19) no . . . . C10 Fe1 C9 C8 -118.8(3) no . . . . C10 Fe1 C9 C10 0.00(17) no . . . . C11 O1 C12 O2 -0.4(5) no . . . . C11 O1 C12 C13 178.8(3) no . . . . C12 O1 C11 C6 84.6(4) no . . . . O3 N1 C16 C14 -163.6(3) no . . . . O3 N1 C16 C18 -45.7(4) no . . . . O3 N1 C16 C19 74.2(4) no . . . . O3 N1 C17 C15 164.1(3) no . . . . O3 N1 C17 C20 46.0(4) no . . . . O3 N1 C17 C21 -73.5(4) no . . . . C16 N1 C17 C15 -37.6(4) no . . . . C16 N1 C17 C20 -155.7(3) no . . . . C16 N1 C17 C21 84.8(4) no . . . . C17 N1 C16 C14 38.1(4) no . . . . C17 N1 C16 C18 156.0(3) no . . . . C17 N1 C16 C19 -84.1(4) no . . . . Fe1 C1 C2 Fe1 0.000(14) no . . . . Fe1 C1 C2 C3 59.7(4) no . . . . Fe1 C1 C5 Fe1 0.000(17) no . . . . Fe1 C1 C5 C4 -59.9(4) no . . . . C2 C1 C5 Fe1 59.5(4) no . . . . C2 C1 C5 C4 -0.4(7) no . . . . C5 C1 C2 Fe1 -59.4(4) no . . . . C5 C1 C2 C3 0.3(7) no . . . . Fe1 C2 C3 Fe1 0.000(15) no . . . . Fe1 C2 C3 C4 59.5(4) no . . . . C1 C2 C3 Fe1 -59.6(5) no . . . . C1 C2 C3 C4 -0.1(7) no . . . . Fe1 C3 C4 Fe1 0.000(18) no . . . . Fe1 C3 C4 C5 60.2(3) no . . . . C2 C3 C4 Fe1 -60.4(5) no . . . . C2 C3 C4 C5 -0.2(7) no . . . . Fe1 C4 C5 Fe1 0.000(17) no . . . . Fe1 C4 C5 C1 60.4(4) no . . . . C3 C4 C5 Fe1 -60.0(4) no . . . . C3 C4 C5 C1 0.3(6) no . . . . Fe1 C6 C7 Fe1 0.000(17) no . . . . Fe1 C6 C7 C8 -59.7(3) no . . . . Fe1 C6 C10 Fe1 0.000(17) no . . . . Fe1 C6 C10 C9 59.5(3) no . . . . Fe1 C6 C11 O1 -179.9(2) no . . . . C7 C6 C10 Fe1 -59.8(3) no . . . . C7 C6 C10 C9 -0.3(5) no . . . . C10 C6 C7 Fe1 59.5(3) no . . . . C10 C6 C7 C8 -0.1(5) no . . . . C7 C6 C11 O1 -88.7(5) no . . . . C11 C6 C7 Fe1 -121.4(4) no . . . . C11 C6 C7 C8 178.9(4) no . . . . C10 C6 C11 O1 90.2(5) no . . . . C11 C6 C10 Fe1 121.1(4) no . . . . C11 C6 C10 C9 -179.3(4) no . . . . Fe1 C7 C8 Fe1 0.000(17) no . . . . Fe1 C7 C8 C9 -58.7(3) no . . . . C6 C7 C8 Fe1 59.2(3) no . . . . C6 C7 C8 C9 0.5(5) no . . . . Fe1 C8 C9 Fe1 -0.000(16) no . . . . Fe1 C8 C9 C10 -59.5(3) no . . . . C7 C8 C9 Fe1 58.9(4) no . . . . C7 C8 C9 C10 -0.7(5) no . . . . Fe1 C9 C10 Fe1 0.000(14) no . . . . Fe1 C9 C10 C6 -59.6(3) no . . . . C8 C9 C10 Fe1 60.2(4) no . . . . C8 C9 C10 C6 0.6(5) no . . . . O1 C12 C13 C14 -92.4(4) no . . . . O1 C12 C13 C15 27.8(5) no . . . . O2 C12 C13 C14 86.8(5) no . . . . O2 C12 C13 C15 -153.0(4) no . . . . C12 C13 C14 C16 -175.1(3) no . . . . C12 C13 C15 C17 179.2(3) no . . . . C14 C13 C15 C17 -60.5(4) no . . . . C15 C13 C14 C16 60.8(4) no . . . . C13 C14 C16 N1 -48.1(4) no . . . . C13 C14 C16 C18 -165.7(3) no . . . . C13 C14 C16 C19 73.1(4) no . . . . C13 C15 C17 N1 47.0(4) no . . . . C13 C15 C17 C20 163.9(3) no . . . . C13 C15 C17 C21 -74.2(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C7 3.355(5) no . . O1 C10 3.360(5) no . . O1 C14 3.169(5) no . . O1 C15 2.735(5) no . . O2 C6 3.207(5) no . . O2 C7 3.205(5) no . . O2 C11 2.670(5) no . . O2 C14 3.170(5) no . . O3 C18 2.727(6) no . . O3 C19 3.012(6) no . . O3 C20 2.728(6) no . . O3 C21 3.011(6) no . . N1 C13 2.864(5) no . . C6 C12 3.132(5) no . . C7 C12 3.560(6) no . . C13 C19 3.181(6) no . . C13 C21 3.185(6) no . . C14 C17 2.977(6) no . . C15 C16 2.977(5) no . . C16 C21 3.370(6) no . . C17 C19 3.373(6) no . . C19 C21 3.420(7) no . . O1 C7 3.330(5) no . 1_455 O1 C8 3.574(5) no . 1_455 O1 C18 3.567(5) no . 3_666 O2 C14 3.468(5) no . 3_766 O2 C18 3.554(5) no . 1_655 O3 C4 3.389(7) no . 4_455 C4 O3 3.389(7) no . 4_654 C7 O1 3.330(5) no . 1_655 C8 O1 3.574(5) no . 1_655 C14 O2 3.468(5) no . 3_766 C18 O1 3.567(5) no . 3_666 C18 O2 3.554(5) no . 1_455 Fe1 H11A 3.3388 no . . Fe1 H11B 3.3403 no . . O1 H7 3.5402 no . . O1 H10 3.5498 no . . O1 H13 3.1420 no . . O1 H14A 2.9624 no . . O1 H14B 3.4820 no . . O1 H15A 2.8134 no . . O1 H15B 2.4906 no . . O2 H7 2.7768 no . . O2 H11A 2.3924 no . . O2 H11B 3.5648 no . . O2 H13 2.5648 no . . O2 H14A 3.5010 no . . O2 H14B 2.9327 no . . O3 H18A 2.6076 no . . O3 H18B 2.7348 no . . O3 H19A 2.6611 no . . O3 H19C 3.5771 no . . O3 H20A 2.9189 no . . O3 H20B 2.4408 no . . O3 H21A 2.7612 no . . O3 H21B 3.3286 no . . N1 H13 3.0766 no . . N1 H14A 2.7495 no . . N1 H14B 3.2922 no . . N1 H15A 3.2922 no . . N1 H15B 2.7563 no . . N1 H18A 2.7343 no . . N1 H18B 2.5126 no . . N1 H18C 3.2554 no . . N1 H19A 2.5071 no . . N1 H19B 3.2625 no . . N1 H19C 2.8337 no . . N1 H20A 2.6060 no . . N1 H20B 2.6089 no . . N1 H20C 3.2694 no . . N1 H21A 2.6512 no . . N1 H21B 2.6524 no . . N1 H21C 3.2968 no . . C1 H3 3.1416 no . . C1 H4 3.1442 no . . C1 H11A 3.5621 no . . C1 H11B 3.5069 no . . C2 H4 3.1434 no . . C2 H5 3.1675 no . . C2 H7 3.5012 no . . C3 H1 3.1374 no . . C3 H5 3.1752 no . . C3 H8 3.4513 no . . C4 H1 3.1438 no . . C4 H2 3.1474 no . . C4 H9 3.3596 no . . C5 H2 3.1647 no . . C5 H3 3.1721 no . . C5 H10 3.3898 no . . C6 H1 3.4784 no . . C6 H8 3.1875 no . . C6 H9 3.1999 no . . C7 H2 3.4998 no . . C7 H9 3.1700 no . . C7 H10 3.1831 no . . C7 H11A 2.7294 no . . C7 H11B 3.3185 no . . C8 H3 3.4296 no . . C8 H10 3.1761 no . . C9 H4 3.3503 no . . C9 H7 3.1686 no . . C10 H5 3.3836 no . . C10 H7 3.1824 no . . C10 H8 3.1772 no . . C10 H11A 3.3122 no . . C10 H11B 2.7138 no . . C11 H1 3.4454 no . . C11 H7 2.8884 no . . C11 H10 2.8826 no . . C12 H7 3.4305 no . . C12 H11A 2.4947 no . . C12 H11B 3.1550 no . . C12 H14A 2.6548 no . . C12 H14B 2.5813 no . . C12 H15A 2.7249 no . . C12 H15B 2.7356 no . . C13 H19C 2.7790 no . . C13 H21B 2.8840 no . . C13 H21C 3.5224 no . . C14 H15A 3.3060 no . . C14 H15B 2.6411 no . . C14 H18A 3.3147 no . . C14 H18B 2.7675 no . . C14 H18C 2.5682 no . . C14 H19A 3.3331 no . . C14 H19B 2.8938 no . . C14 H19C 2.5773 no . . C14 H21B 3.5498 no . . C15 H14A 2.6396 no . . C15 H14B 3.3072 no . . C15 H19C 3.5891 no . . C15 H20A 2.6477 no . . C15 H20B 3.3138 no . . C15 H20C 2.6703 no . . C15 H21A 3.3396 no . . C15 H21B 2.7092 no . . C15 H21C 2.6945 no . . C16 H13 2.7247 no . . C16 H15B 3.2787 no . . C16 H21B 3.1217 no . . C17 H13 2.7279 no . . C17 H14A 3.2679 no . . C17 H19A 3.4319 no . . C17 H19C 3.3207 no . . C18 H14A 2.5548 no . . C18 H14B 2.7651 no . . C18 H19A 2.8537 no . . C18 H19B 2.5394 no . . C18 H19C 3.3011 no . . C19 H13 2.8436 no . . C19 H14A 3.3537 no . . C19 H14B 2.6395 no . . C19 H18A 2.5756 no . . C19 H18B 3.3175 no . . C19 H18C 2.7998 no . . C19 H21B 2.8371 no . . C20 H15A 2.7682 no . . C20 H15B 2.5327 no . . C20 H21A 2.6616 no . . C20 H21B 3.3239 no . . C20 H21C 2.6944 no . . C21 H13 2.8608 no . . C21 H15A 2.6089 no . . C21 H15B 3.3285 no . . C21 H19A 3.2645 no . . C21 H19C 3.1212 no . . C21 H20A 3.3241 no . . C21 H20B 2.6703 no . . C21 H20C 2.6856 no . . H1 H2 2.4836 no . . H1 H5 2.4923 no . . H1 H11A 3.2208 no . . H1 H11B 3.1239 no . . H2 H3 2.4603 no . . H2 H7 3.3958 no . . H3 H4 2.5017 no . . H3 H8 3.3182 no . . H4 H5 2.5005 no . . H4 H9 3.2024 no . . H5 H10 3.2454 no . . H7 H8 2.4835 no . . H7 H11A 2.7326 no . . H8 H9 2.4888 no . . H9 H10 2.5145 no . . H10 H11B 2.7131 no . . H13 H14A 2.8371 no . . H13 H14B 2.3681 no . . H13 H15A 2.3655 no . . H13 H15B 2.8362 no . . H13 H19A 3.4822 no . . H13 H19B 3.4607 no . . H13 H19C 2.1923 no . . H13 H21B 2.3085 no . . H13 H21C 3.1989 no . . H14A H15A 3.5162 no . . H14A H15B 2.4458 no . . H14A H18A 3.4847 no . . H14A H18B 2.5052 no . . H14A H18C 2.6075 no . . H14A H19C 3.5128 no . . H14B H15B 3.5169 no . . H14B H18A 3.5554 no . . H14B H18B 3.2136 no . . H14B H18C 2.5118 no . . H14B H19A 3.5604 no . . H14B H19B 2.6934 no . . H14B H19C 2.6233 no . . H15A H20A 3.0730 no . . H15A H20C 2.6116 no . . H15A H21A 3.4992 no . . H15A H21B 2.8509 no . . H15A H21C 2.4302 no . . H15B H20A 2.3401 no . . H15B H20B 3.4348 no . . H15B H20C 2.7534 no . . H15B H21C 3.5000 no . . H18A H19A 2.6326 no . . H18A H19B 2.5421 no . . H18A H19C 3.5011 no . . H18B H19B 3.4714 no . . H18C H19A 3.3365 no . . H18C H19B 2.5388 no . . H18C H19C 3.5276 no . . H19A H21A 3.1994 no . . H19A H21B 2.7817 no . . H19C H21A 3.4811 no . . H19C H21B 2.3490 no . . H20A H21A 3.5357 no . . H20A H21C 3.5676 no . . H20B H21A 2.4779 no . . H20B H21B 3.5379 no . . H20B H21C 2.9666 no . . H20C H21A 2.9408 no . . H20C H21B 3.5649 no . . H20C H21C 2.5294 no . . O1 H7 2.6518 no . 1_455 O1 H8 3.1666 no . 1_455 O1 H18B 3.5309 no . 3_666 O1 H18C 2.9632 no . 3_666 O2 H14A 2.8415 no . 1_655 O2 H14B 2.5663 no . 3_766 O2 H15B 3.2524 no . 1_655 O2 H18B 2.7044 no . 1_655 O2 H18B 3.5950 no . 3_666 O2 H18C 3.3887 no . 3_766 O2 H20A 3.3118 no . 1_655 O3 H4 2.5470 no . 4_455 O3 H9 2.8980 no . 4_455 O3 H13 2.8345 no . 1_455 O3 H19C 2.8886 no . 1_455 O3 H21B 3.1134 no . 1_455 N1 H4 3.4789 no . 4_455 N1 H13 3.2320 no . 1_455 C1 H3 3.3741 no . 1_455 C1 H15A 3.4914 no . 2_755 C2 H8 3.5135 no . 2_855 C2 H11B 3.1280 no . 1_655 C2 H19B 3.4529 no . 3_766 C3 H5 3.2832 no . 1_655 C3 H10 3.3629 no . 1_655 C3 H11B 3.0512 no . 1_655 C3 H20C 2.9536 no . 2_755 C4 H15A 3.5197 no . 2_755 C4 H20C 3.0549 no . 2_755 C4 H21A 3.2833 no . 4_654 C4 H21C 3.0663 no . 2_755 C5 H3 3.0765 no . 1_455 C5 H15A 3.3472 no . 2_755 C5 H20A 3.5854 no . 2_655 C5 H20C 3.3642 no . 2_655 C5 H21C 3.3781 no . 2_755 C6 H8 3.5241 no . 1_455 C7 H11B 3.2996 no . 1_655 C7 H15B 3.0135 no . 1_655 C7 H18C 3.5842 no . 3_766 C8 H2 3.5794 no . 2_845 C8 H10 3.1829 no . 1_655 C8 H11B 3.3768 no . 1_655 C8 H15B 3.4598 no . 1_655 C9 H1 3.3760 no . 2_745 C9 H18A 3.5508 no . 4_654 C9 H19A 3.5424 no . 4_554 C9 H19C 3.4777 no . 4_554 C10 H1 3.5242 no . 2_745 C10 H3 3.2166 no . 1_455 C10 H8 3.0519 no . 1_455 C10 H19A 3.2113 no . 4_554 C11 H3 3.4460 no . 1_455 C11 H7 3.2918 no . 1_455 C11 H8 3.3840 no . 1_455 C11 H18A 3.3509 no . 3_666 C11 H18C 3.2756 no . 3_666 C12 H14B 3.4800 no . 3_766 C12 H18B 3.3835 no . 1_655 C12 H18B 3.5181 no . 3_666 C12 H18C 3.4174 no . 3_666 C12 H20A 3.2721 no . 1_655 C13 H18B 3.4188 no . 1_655 C13 H20A 3.2994 no . 1_655 C14 H14A 3.3611 no . 3_666 C14 H18B 3.5504 no . 3_666 C14 H18C 3.3693 no . 3_666 C15 H7 3.4256 no . 1_455 C18 H2 3.4844 no . 3_766 C18 H9 3.5712 no . 4_455 C18 H11A 3.2551 no . 3_666 C18 H11B 3.4556 no . 3_666 C18 H14A 3.2327 no . 3_666 C18 H19C 3.5697 no . 1_455 C19 H2 3.5502 no . 3_766 C19 H9 3.2148 no . 4_555 C19 H10 3.2199 no . 4_555 C19 H11A 3.5141 no . 3_766 C20 H5 3.0446 no . 2_645 C20 H13 3.4195 no . 1_455 C20 H21A 3.2838 no . 3_656 C21 H4 3.4179 no . 4_455 C21 H20B 3.5419 no . 1_655 C21 H20B 3.2909 no . 3_656 C21 H21A 3.4813 no . 3_656 H1 C9 3.3760 no . 2_755 H1 C10 3.5242 no . 2_755 H1 H3 3.1099 no . 1_455 H1 H9 3.3893 no . 2_755 H1 H19B 3.1641 no . 3_766 H2 C8 3.5794 no . 2_855 H2 C18 3.4844 no . 3_766 H2 C19 3.5502 no . 3_766 H2 H8 3.0965 no . 2_855 H2 H9 3.4605 no . 2_855 H2 H11B 2.7583 no . 1_655 H2 H18A 2.8327 no . 3_766 H2 H18C 3.3293 no . 3_766 H2 H19A 3.4672 no . 3_766 H2 H19B 2.8583 no . 3_766 H3 C1 3.3741 no . 1_655 H3 C5 3.0765 no . 1_655 H3 C10 3.2166 no . 1_655 H3 C11 3.4460 no . 1_655 H3 H1 3.1099 no . 1_655 H3 H5 2.5089 no . 1_655 H3 H10 2.6398 no . 1_655 H3 H11B 2.6018 no . 1_655 H3 H20C 2.8918 no . 2_755 H3 H21A 3.5770 no . 4_654 H4 O3 2.5470 no . 4_654 H4 N1 3.4789 no . 4_654 H4 C21 3.4179 no . 4_654 H4 H19A 3.5629 no . 4_654 H4 H20B 3.0979 no . 4_654 H4 H20C 3.0703 no . 2_755 H4 H21A 2.5358 no . 4_654 H4 H21C 2.7981 no . 2_755 H5 C3 3.2832 no . 1_455 H5 C20 3.0446 no . 2_655 H5 H3 2.5089 no . 1_455 H5 H20A 3.0835 no . 2_655 H5 H20B 2.9899 no . 2_655 H5 H20C 2.5679 no . 2_655 H5 H21A 3.2195 no . 4_554 H5 H21B 3.3680 no . 4_554 H5 H21C 3.3873 no . 2_755 H7 O1 2.6518 no . 1_655 H7 C11 3.2918 no . 1_655 H7 C15 3.4256 no . 1_655 H7 H11B 2.8907 no . 1_655 H7 H14A 3.2625 no . 1_655 H7 H15B 2.5067 no . 1_655 H7 H18C 2.7477 no . 3_766 H8 O1 3.1666 no . 1_655 H8 C2 3.5135 no . 2_845 H8 C6 3.5241 no . 1_655 H8 C10 3.0519 no . 1_655 H8 C11 3.3840 no . 1_655 H8 H2 3.0965 no . 2_845 H8 H10 2.4104 no . 1_655 H8 H11B 3.0489 no . 1_655 H8 H15B 3.3744 no . 1_655 H8 H19A 3.3080 no . 4_654 H9 O3 2.8980 no . 4_654 H9 C18 3.5712 no . 4_654 H9 C19 3.2148 no . 4_554 H9 H1 3.3893 no . 2_745 H9 H2 3.4605 no . 2_845 H9 H18A 2.6902 no . 4_654 H9 H19A 3.2011 no . 4_554 H9 H19A 3.3174 no . 4_654 H9 H19B 3.1386 no . 4_554 H9 H19C 2.7797 no . 4_554 H10 C3 3.3629 no . 1_455 H10 C8 3.1829 no . 1_455 H10 C19 3.2199 no . 4_554 H10 H3 2.6398 no . 1_455 H10 H8 2.4104 no . 1_455 H10 H19A 2.5059 no . 4_554 H10 H19B 3.3455 no . 4_554 H10 H19C 3.3634 no . 4_554 H11A C18 3.2551 no . 3_666 H11A C19 3.5141 no . 3_766 H11A H14B 3.1800 no . 3_766 H11A H18A 2.9404 no . 3_666 H11A H18B 3.1138 no . 3_666 H11A H18C 3.1660 no . 3_666 H11A H18C 3.5619 no . 3_766 H11A H19B 2.7089 no . 3_766 H11A H19C 3.5946 no . 3_766 H11B C2 3.1280 no . 1_455 H11B C3 3.0512 no . 1_455 H11B C7 3.2996 no . 1_455 H11B C8 3.3768 no . 1_455 H11B C18 3.4556 no . 3_666 H11B H2 2.7583 no . 1_455 H11B H3 2.6018 no . 1_455 H11B H7 2.8907 no . 1_455 H11B H8 3.0489 no . 1_455 H11B H18A 3.0497 no . 3_666 H11B H18C 3.0908 no . 3_666 H13 O3 2.8345 no . 1_655 H13 N1 3.2320 no . 1_655 H13 C20 3.4195 no . 1_655 H13 H18B 2.8908 no . 1_655 H13 H20A 2.7836 no . 1_655 H13 H20B 3.3142 no . 1_655 H14A O2 2.8415 no . 1_455 H14A C14 3.3611 no . 3_666 H14A C18 3.2327 no . 3_666 H14A H7 3.2625 no . 1_455 H14A H14A 2.7879 no . 3_666 H14A H14B 3.1212 no . 3_666 H14A H18B 3.0858 no . 3_666 H14A H18C 2.5851 no . 3_666 H14B O2 2.5663 no . 3_766 H14B C12 3.4800 no . 3_766 H14B H11A 3.1800 no . 3_766 H14B H14A 3.1212 no . 3_666 H14B H18B 2.9789 no . 1_655 H14B H18B 3.1459 no . 3_666 H14B H18C 3.4057 no . 3_666 H15A C1 3.4914 no . 2_745 H15A C4 3.5197 no . 2_745 H15A C5 3.3472 no . 2_745 H15A H20A 3.0304 no . 1_655 H15B O2 3.2524 no . 1_455 H15B C7 3.0135 no . 1_455 H15B C8 3.4598 no . 1_455 H15B H7 2.5067 no . 1_455 H15B H8 3.3744 no . 1_455 H18A C9 3.5508 no . 4_455 H18A C11 3.3509 no . 3_666 H18A H2 2.8327 no . 3_766 H18A H9 2.6902 no . 4_455 H18A H11A 2.9404 no . 3_666 H18A H11B 3.0497 no . 3_666 H18A H19B 3.5407 no . 1_455 H18A H19C 3.1562 no . 1_455 H18B O1 3.5309 no . 3_666 H18B O2 2.7044 no . 1_455 H18B O2 3.5950 no . 3_666 H18B C12 3.3835 no . 1_455 H18B C12 3.5181 no . 3_666 H18B C13 3.4188 no . 1_455 H18B C14 3.5504 no . 3_666 H18B H11A 3.1138 no . 3_666 H18B H13 2.8908 no . 1_455 H18B H14A 3.0858 no . 3_666 H18B H14B 2.9789 no . 1_455 H18B H14B 3.1459 no . 3_666 H18B H19C 3.1122 no . 1_455 H18C O1 2.9632 no . 3_666 H18C O2 3.3887 no . 3_766 H18C C7 3.5842 no . 3_766 H18C C11 3.2756 no . 3_666 H18C C12 3.4174 no . 3_666 H18C C14 3.3693 no . 3_666 H18C H2 3.3293 no . 3_766 H18C H7 2.7477 no . 3_766 H18C H11A 3.1660 no . 3_666 H18C H11A 3.5619 no . 3_766 H18C H11B 3.0908 no . 3_666 H18C H14A 2.5851 no . 3_666 H18C H14B 3.4057 no . 3_666 H19A C9 3.5424 no . 4_555 H19A C10 3.2113 no . 4_555 H19A H2 3.4672 no . 3_766 H19A H4 3.5629 no . 4_455 H19A H8 3.3080 no . 4_455 H19A H9 3.3174 no . 4_455 H19A H9 3.2011 no . 4_555 H19A H10 2.5059 no . 4_555 H19B C2 3.4529 no . 3_766 H19B H1 3.1641 no . 3_766 H19B H2 2.8583 no . 3_766 H19B H9 3.1386 no . 4_555 H19B H10 3.3455 no . 4_555 H19B H11A 2.7089 no . 3_766 H19B H18A 3.5407 no . 1_655 H19C O3 2.8886 no . 1_655 H19C C9 3.4777 no . 4_555 H19C C18 3.5697 no . 1_655 H19C H9 2.7797 no . 4_555 H19C H10 3.3634 no . 4_555 H19C H11A 3.5946 no . 3_766 H19C H18A 3.1562 no . 1_655 H19C H18B 3.1122 no . 1_655 H20A O2 3.3118 no . 1_455 H20A C5 3.5854 no . 2_645 H20A C12 3.2721 no . 1_455 H20A C13 3.2994 no . 1_455 H20A H5 3.0835 no . 2_645 H20A H13 2.7836 no . 1_455 H20A H15A 3.0304 no . 1_455 H20A H21B 3.5666 no . 1_455 H20A H21C 3.5873 no . 1_455 H20B C21 3.5419 no . 1_455 H20B C21 3.2909 no . 3_656 H20B H4 3.0979 no . 4_455 H20B H5 2.9899 no . 2_645 H20B H13 3.3142 no . 1_455 H20B H21A 2.8655 no . 3_656 H20B H21B 3.0776 no . 1_455 H20B H21C 3.1038 no . 1_455 H20B H21C 2.8813 no . 3_656 H20C C3 2.9536 no . 2_745 H20C C4 3.0549 no . 2_745 H20C C5 3.3642 no . 2_645 H20C H3 2.8918 no . 2_745 H20C H4 3.0703 no . 2_745 H20C H5 2.5679 no . 2_645 H20C H21A 2.8748 no . 3_656 H21A C4 3.2833 no . 4_455 H21A C20 3.2838 no . 3_656 H21A C21 3.4813 no . 3_656 H21A H3 3.5770 no . 4_455 H21A H4 2.5358 no . 4_455 H21A H5 3.2195 no . 4_555 H21A H20B 2.8655 no . 3_656 H21A H20C 2.8748 no . 3_656 H21A H21A 3.0710 no . 3_656 H21A H21C 3.1186 no . 3_656 H21B O3 3.1134 no . 1_655 H21B H5 3.3680 no . 4_555 H21B H20A 3.5666 no . 1_655 H21B H20B 3.0776 no . 1_655 H21C C4 3.0663 no . 2_745 H21C C5 3.3781 no . 2_745 H21C H4 2.7981 no . 2_745 H21C H5 3.3873 no . 2_745 H21C H20A 3.5873 no . 1_655 H21C H20B 3.1038 no . 1_655 H21C H20B 2.8813 no . 3_656 H21C H21A 3.1186 no . 3_656 _database_code_depnum_ccdc_archive 'CCDC 931651' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Template_texray.inf #TrackingRef '18998_web_deposit_cif_file_1_ShinichiNakatsuji_1364538012.2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H26 Fe N O3' _chemical_formula_moiety 'C20 H26 Fe N O3' _chemical_formula_weight 384.28 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.7610(7) _cell_length_b 11.9388(15) _cell_length_c 15.1774(3) _cell_angle_alpha 90.0000 _cell_angle_beta 105.6595(5) _cell_angle_gamma 90.0000 _cell_volume 1877.5(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 812.00 _exptl_absorpt_coefficient_mu 0.820 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; HIGASHI, T. (1995). Abscor - Empirical Absorption Correction, Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.6560597 _exptl_absorpt_correction_T_max 1.140230 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Quantum CCD1 on Rigaku AFC-7R' _diffrn_measurement_method PHIOMEGA _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15079 _diffrn_reflns_av_R_equivalents 0.0245 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measured_fraction_theta_full 0.967 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4162 _reflns_number_gt 3547 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0639 _refine_ls_wR_factor_ref 0.1715 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4162 _refine_ls_number_parameters 227 _refine_ls_goodness_of_fit_ref 1.102 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0923P)^2^+1.4857P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.470 _refine_diff_density_min -0.480 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.030(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.24929(4) 0.06615(4) 0.37283(3) 0.0441(2) Uani 1.0 4 d . . . O1 O 0.1913(3) 0.40111(19) 0.47553(16) 0.0543(6) Uani 1.0 4 d . . . O2 O 0.3816(3) 0.3863(3) 0.5812(2) 0.0745(8) Uani 1.0 4 d . . . O3 O 0.2502(4) 0.8161(3) 0.63906(19) 0.0880(11) Uani 1.0 4 d . . . N1 N 0.2516(3) 0.7101(3) 0.64344(18) 0.0536(7) Uani 1.0 4 d . . . C1 C 0.2888(5) 0.1194(4) 0.2554(3) 0.0742(12) Uani 1.0 4 d . . . C2 C 0.3877(4) 0.0493(5) 0.3049(3) 0.0788(13) Uani 1.0 4 d . . . C3 C 0.3340(5) -0.0553(4) 0.3141(3) 0.0718(12) Uani 1.0 4 d . . . C4 C 0.2015(4) -0.0496(4) 0.2708(3) 0.0698(11) Uani 1.0 4 d . . . C5 C 0.1733(4) 0.0583(4) 0.2344(3) 0.0682(11) Uani 1.0 4 d . . . C6 C 0.2259(4) 0.2024(3) 0.4472(2) 0.0479(7) Uani 1.0 4 d . . . C7 C 0.3298(4) 0.1351(3) 0.4979(2) 0.0604(9) Uani 1.0 4 d . . . C8 C 0.2823(6) 0.0274(4) 0.5082(3) 0.0743(12) Uani 1.0 4 d . . . C9 C 0.1489(5) 0.0273(4) 0.4657(3) 0.0727(12) Uani 1.0 4 d . . . C10 C 0.1133(4) 0.1345(3) 0.4271(3) 0.0593(9) Uani 1.0 4 d . . . C11 C 0.2350(4) 0.3192(3) 0.4174(2) 0.0513(8) Uani 1.0 4 d . . . C12 C 0.2769(4) 0.4296(3) 0.5536(3) 0.0504(8) Uani 1.0 4 d . . . C13 C 0.2268(3) 0.5232(3) 0.6013(2) 0.0482(7) Uani 1.0 4 d . . . C14 C 0.2901(4) 0.5316(3) 0.7038(3) 0.0572(8) Uani 1.0 4 d . . . C15 C 0.2471(3) 0.6392(3) 0.5625(2) 0.0469(7) Uani 1.0 4 d . . . C16 C 0.2587(4) 0.6492(3) 0.7297(2) 0.0496(7) Uani 1.0 4 d . . . C17 C 0.1342(5) 0.6755(4) 0.4829(3) 0.0725(11) Uani 1.0 4 d . . . C18 C 0.3742(5) 0.6513(4) 0.5385(3) 0.0733(11) Uani 1.0 4 d . . . C19 C 0.3639(4) 0.6993(4) 0.8079(3) 0.0700(10) Uani 1.0 4 d . . . C20 C 0.1291(4) 0.6571(4) 0.7508(3) 0.0727(11) Uani 1.0 4 d . . . H1 H 0.2982 0.1934 0.2393 0.0891 Uiso 1.0 4 calc R . . H2 H 0.4740 0.0690 0.3277 0.0946 Uiso 1.0 4 calc R . . H3 H 0.3783 -0.1175 0.3438 0.0861 Uiso 1.0 4 calc R . . H4 H 0.1424 -0.1075 0.2668 0.0838 Uiso 1.0 4 calc R . . H5 H 0.0925 0.0846 0.2021 0.0818 Uiso 1.0 4 calc R . . H7 H 0.4150 0.1583 0.5205 0.0724 Uiso 1.0 4 calc R . . H8 H 0.3305 -0.0330 0.5379 0.0892 Uiso 1.0 4 calc R . . H9 H 0.0934 -0.0330 0.4632 0.0873 Uiso 1.0 4 calc R . . H10 H 0.0308 0.1565 0.3945 0.0712 Uiso 1.0 4 calc R . . H11A H 0.3239 0.3353 0.4188 0.0615 Uiso 1.0 4 calc R . . H11B H 0.1830 0.3274 0.3547 0.0615 Uiso 1.0 4 calc R . . H13 H 0.1339 0.5120 0.5921 0.0578 Uiso 1.0 4 calc R . . H14A H 0.2551 0.4759 0.7370 0.0686 Uiso 1.0 4 calc R . . H14B H 0.3827 0.5210 0.7171 0.0686 Uiso 1.0 4 calc R . . H17A H 0.1455 0.7523 0.4681 0.0870 Uiso 1.0 4 calc R . . H17B H 0.0551 0.6677 0.5001 0.0870 Uiso 1.0 4 calc R . . H17C H 0.1311 0.6293 0.4306 0.0870 Uiso 1.0 4 calc R . . H18A H 0.3769 0.7227 0.5099 0.0879 Uiso 1.0 4 calc R . . H18B H 0.3823 0.5926 0.4973 0.0879 Uiso 1.0 4 calc R . . H18C H 0.4441 0.6465 0.5933 0.0879 Uiso 1.0 4 calc R . . H19A H 0.3651 0.7792 0.8009 0.0840 Uiso 1.0 4 calc R . . H19B H 0.4461 0.6690 0.8068 0.0840 Uiso 1.0 4 calc R . . H19C H 0.3468 0.6813 0.8651 0.0840 Uiso 1.0 4 calc R . . H20A H 0.1154 0.7325 0.7680 0.0872 Uiso 1.0 4 calc R . . H20B H 0.1280 0.6073 0.8003 0.0872 Uiso 1.0 4 calc R . . H20C H 0.0619 0.6364 0.6976 0.0872 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0512(3) 0.0429(3) 0.0385(3) 0.00296(17) 0.01280(19) -0.00482(16) O1 0.0631(14) 0.0445(12) 0.0537(13) 0.0018(10) 0.0130(11) -0.0057(10) O2 0.0638(16) 0.0709(18) 0.0803(19) 0.0124(13) 0.0046(13) -0.0221(15) O3 0.165(4) 0.0346(13) 0.0707(19) -0.0024(15) 0.043(2) -0.0004(11) N1 0.083(2) 0.0358(13) 0.0471(15) -0.0023(12) 0.0262(14) 0.0001(11) C1 0.101(4) 0.081(3) 0.054(2) 0.002(3) 0.043(3) -0.0022(19) C2 0.055(3) 0.114(4) 0.073(3) -0.002(3) 0.0270(19) -0.030(3) C3 0.084(3) 0.068(3) 0.065(3) 0.024(2) 0.023(2) -0.0156(19) C4 0.074(3) 0.071(3) 0.066(3) -0.0053(19) 0.0205(19) -0.0316(19) C5 0.072(3) 0.092(3) 0.0363(17) 0.014(2) 0.0086(16) -0.0101(17) C6 0.0680(19) 0.0408(15) 0.0371(14) -0.0001(13) 0.0178(13) -0.0047(12) C7 0.081(3) 0.056(2) 0.0362(15) 0.0018(17) 0.0031(15) -0.0039(14) C8 0.129(4) 0.051(2) 0.0416(18) 0.011(3) 0.021(2) 0.0077(15) C9 0.117(4) 0.050(2) 0.070(3) -0.013(3) 0.056(3) -0.0051(18) C10 0.070(3) 0.0546(19) 0.064(2) -0.0018(16) 0.0364(17) -0.0118(16) C11 0.073(2) 0.0411(16) 0.0424(16) -0.0001(14) 0.0207(14) -0.0023(12) C12 0.0590(19) 0.0377(15) 0.0541(18) -0.0047(13) 0.0143(15) -0.0026(13) C13 0.0546(17) 0.0447(16) 0.0464(16) -0.0005(13) 0.0157(13) 0.0002(13) C14 0.078(3) 0.0458(18) 0.0479(18) 0.0004(16) 0.0170(16) 0.0016(14) C15 0.0627(19) 0.0402(15) 0.0411(15) 0.0002(13) 0.0195(13) -0.0008(12) C16 0.0642(19) 0.0456(16) 0.0408(15) 0.0013(14) 0.0171(14) 0.0000(13) C17 0.095(3) 0.067(3) 0.051(2) 0.020(2) 0.0115(19) 0.0045(17) C18 0.091(3) 0.064(3) 0.080(3) -0.009(2) 0.049(3) 0.002(2) C19 0.071(3) 0.075(3) 0.057(2) 0.0038(19) 0.0076(17) -0.0123(19) C20 0.074(3) 0.093(3) 0.058(2) 0.004(3) 0.0304(19) 0.001(2) #============================================================================== _computing_data_collection 'Rigaku Diffractometer Controller' _computing_cell_refinement 'Rigaku Diffractometer Controller' _computing_data_reduction CrystalStructure _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe1 C1 2.043(5) yes . . Fe1 C2 2.037(6) yes . . Fe1 C3 2.041(5) yes . . Fe1 C4 2.036(5) yes . . Fe1 C5 2.041(4) yes . . Fe1 C6 2.034(4) yes . . Fe1 C7 2.036(4) yes . . Fe1 C8 2.042(4) yes . . Fe1 C9 2.047(6) yes . . Fe1 C10 2.034(5) yes . . O1 C11 1.476(5) yes . . O1 C12 1.333(4) yes . . O2 C12 1.207(5) yes . . O3 N1 1.266(4) yes . . N1 C15 1.483(5) yes . . N1 C16 1.482(5) yes . . C1 C2 1.401(7) yes . . C1 C5 1.402(7) yes . . C2 C3 1.400(7) yes . . C3 C4 1.401(6) yes . . C4 C5 1.403(6) yes . . C6 C7 1.423(5) yes . . C6 C10 1.421(5) yes . . C6 C11 1.478(5) yes . . C7 C8 1.409(6) yes . . C8 C9 1.405(7) yes . . C9 C10 1.416(6) yes . . C12 C13 1.509(5) yes . . C13 C14 1.524(5) yes . . C13 C15 1.543(5) yes . . C14 C16 1.520(5) yes . . C15 C17 1.526(5) yes . . C15 C18 1.514(6) yes . . C16 C19 1.524(5) yes . . C16 C20 1.515(6) yes . . C1 H1 0.930 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C5 H5 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.930 no . . C11 H11A 0.970 no . . C11 H11B 0.970 no . . C13 H13 0.980 no . . C14 H14A 0.970 no . . C14 H14B 0.970 no . . C17 H17A 0.960 no . . C17 H17B 0.960 no . . C17 H17C 0.960 no . . C18 H18A 0.960 no . . C18 H18B 0.960 no . . C18 H18C 0.960 no . . C19 H19A 0.960 no . . C19 H19B 0.960 no . . C19 H19C 0.960 no . . C20 H20A 0.960 no . . C20 H20B 0.960 no . . C20 H20C 0.960 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 Fe1 C2 40.18(19) yes . . . C1 Fe1 C3 67.51(19) yes . . . C1 Fe1 C4 67.44(19) yes . . . C1 Fe1 C5 40.15(18) yes . . . C1 Fe1 C6 108.77(17) yes . . . C1 Fe1 C7 123.47(17) yes . . . C1 Fe1 C8 158.2(2) yes . . . C1 Fe1 C9 160.79(18) yes . . . C1 Fe1 C10 124.81(17) yes . . . C2 Fe1 C3 40.1(2) yes . . . C2 Fe1 C4 67.47(19) yes . . . C2 Fe1 C5 67.59(17) yes . . . C2 Fe1 C6 125.22(18) yes . . . C2 Fe1 C7 109.05(18) yes . . . C2 Fe1 C8 122.3(2) yes . . . C2 Fe1 C9 156.91(19) yes . . . C2 Fe1 C10 161.58(19) yes . . . C3 Fe1 C4 40.21(17) yes . . . C3 Fe1 C5 67.68(17) yes . . . C3 Fe1 C6 161.31(16) yes . . . C3 Fe1 C7 124.49(16) yes . . . C3 Fe1 C8 107.53(18) yes . . . C3 Fe1 C9 121.34(18) yes . . . C3 Fe1 C10 156.44(17) yes . . . C4 Fe1 C5 40.25(18) yes . . . C4 Fe1 C6 157.16(15) yes . . . C4 Fe1 C7 160.15(16) yes . . . C4 Fe1 C8 123.46(17) yes . . . C4 Fe1 C9 107.35(18) yes . . . C4 Fe1 C10 121.26(17) yes . . . C5 Fe1 C6 122.20(15) yes . . . C5 Fe1 C7 158.44(17) yes . . . C5 Fe1 C8 159.76(19) yes . . . C5 Fe1 C9 124.00(18) yes . . . C5 Fe1 C10 107.65(16) yes . . . C6 Fe1 C7 40.93(14) yes . . . C6 Fe1 C8 68.70(15) yes . . . C6 Fe1 C9 68.39(15) yes . . . C6 Fe1 C10 40.89(14) yes . . . C7 Fe1 C8 40.42(16) yes . . . C7 Fe1 C9 67.71(17) yes . . . C7 Fe1 C10 68.41(16) yes . . . C8 Fe1 C9 40.2(2) yes . . . C8 Fe1 C10 68.40(18) yes . . . C9 Fe1 C10 40.61(16) yes . . . C11 O1 C12 116.4(3) yes . . . O3 N1 C15 122.0(3) yes . . . O3 N1 C16 122.3(3) yes . . . C15 N1 C16 115.7(3) yes . . . Fe1 C1 C2 69.7(3) yes . . . Fe1 C1 C5 69.9(3) yes . . . C2 C1 C5 108.1(5) yes . . . Fe1 C2 C1 70.1(3) yes . . . Fe1 C2 C3 70.1(3) yes . . . C1 C2 C3 108.2(4) yes . . . Fe1 C3 C2 69.8(3) yes . . . Fe1 C3 C4 69.7(3) yes . . . C2 C3 C4 107.7(4) yes . . . Fe1 C4 C3 70.1(3) yes . . . Fe1 C4 C5 70.1(3) yes . . . C3 C4 C5 108.3(4) yes . . . Fe1 C5 C1 70.0(3) yes . . . Fe1 C5 C4 69.7(3) yes . . . C1 C5 C4 107.7(4) yes . . . Fe1 C6 C7 69.60(19) yes . . . Fe1 C6 C10 69.6(2) yes . . . Fe1 C6 C11 123.8(3) yes . . . C7 C6 C10 107.1(3) yes . . . C7 C6 C11 126.2(4) yes . . . C10 C6 C11 126.6(3) yes . . . Fe1 C7 C6 69.48(17) yes . . . Fe1 C7 C8 70.0(2) yes . . . C6 C7 C8 108.6(4) yes . . . Fe1 C8 C7 69.6(2) yes . . . Fe1 C8 C9 70.1(3) yes . . . C7 C8 C9 107.8(4) yes . . . Fe1 C9 C8 69.7(3) yes . . . Fe1 C9 C10 69.2(3) yes . . . C8 C9 C10 108.6(4) yes . . . Fe1 C10 C6 69.6(3) yes . . . Fe1 C10 C9 70.2(3) yes . . . C6 C10 C9 107.9(4) yes . . . O1 C11 C6 112.6(3) yes . . . O1 C12 O2 123.7(4) yes . . . O1 C12 C13 111.4(3) yes . . . O2 C12 C13 124.9(3) yes . . . C12 C13 C14 114.8(3) yes . . . C12 C13 C15 112.0(3) yes . . . C14 C13 C15 105.1(3) yes . . . C13 C14 C16 104.8(3) yes . . . N1 C15 C13 99.9(3) yes . . . N1 C15 C17 109.5(3) yes . . . N1 C15 C18 108.3(3) yes . . . C13 C15 C17 113.1(3) yes . . . C13 C15 C18 114.1(3) yes . . . C17 C15 C18 111.1(4) yes . . . N1 C16 C14 100.8(3) yes . . . N1 C16 C19 110.2(3) yes . . . N1 C16 C20 109.0(3) yes . . . C14 C16 C19 113.2(3) yes . . . C14 C16 C20 113.2(4) yes . . . C19 C16 C20 110.1(4) yes . . . Fe1 C1 H1 126.025 no . . . C2 C1 H1 125.974 no . . . C5 C1 H1 125.974 no . . . Fe1 C2 H2 125.495 no . . . C1 C2 H2 125.895 no . . . C3 C2 H2 125.893 no . . . Fe1 C3 H3 125.975 no . . . C2 C3 H3 126.141 no . . . C4 C3 H3 126.145 no . . . Fe1 C4 H4 125.578 no . . . C3 C4 H4 125.831 no . . . C5 C4 H4 125.831 no . . . Fe1 C5 H5 125.758 no . . . C1 C5 H5 126.160 no . . . C4 C5 H5 126.159 no . . . Fe1 C7 H7 126.389 no . . . C6 C7 H7 125.694 no . . . C8 C7 H7 125.691 no . . . Fe1 C8 H8 125.839 no . . . C7 C8 H8 126.086 no . . . C9 C8 H8 126.081 no . . . Fe1 C9 H9 126.934 no . . . C8 C9 H9 125.718 no . . . C10 C9 H9 125.709 no . . . Fe1 C10 H10 125.793 no . . . C6 C10 H10 126.081 no . . . C9 C10 H10 126.068 no . . . O1 C11 H11A 109.083 no . . . O1 C11 H11B 109.089 no . . . C6 C11 H11A 109.086 no . . . C6 C11 H11B 109.087 no . . . H11A C11 H11B 107.833 no . . . C12 C13 H13 108.222 no . . . C14 C13 H13 108.223 no . . . C15 C13 H13 108.223 no . . . C13 C14 H14A 110.790 no . . . C13 C14 H14B 110.786 no . . . C16 C14 H14A 110.801 no . . . C16 C14 H14B 110.798 no . . . H14A C14 H14B 108.861 no . . . C15 C17 H17A 109.473 no . . . C15 C17 H17B 109.468 no . . . C15 C17 H17C 109.475 no . . . H17A C17 H17B 109.470 no . . . H17A C17 H17C 109.473 no . . . H17B C17 H17C 109.468 no . . . C15 C18 H18A 109.473 no . . . C15 C18 H18B 109.472 no . . . C15 C18 H18C 109.460 no . . . H18A C18 H18B 109.476 no . . . H18A C18 H18C 109.480 no . . . H18B C18 H18C 109.467 no . . . C16 C19 H19A 109.465 no . . . C16 C19 H19B 109.469 no . . . C16 C19 H19C 109.474 no . . . H19A C19 H19B 109.470 no . . . H19A C19 H19C 109.471 no . . . H19B C19 H19C 109.478 no . . . C16 C20 H20A 109.472 no . . . C16 C20 H20B 109.479 no . . . C16 C20 H20C 109.468 no . . . H20A C20 H20B 109.465 no . . . H20A C20 H20C 109.467 no . . . H20B C20 H20C 109.477 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 Fe1 C2 C1 0.0(2) no . . . . C1 Fe1 C2 C3 -119.0(3) no . . . . C2 Fe1 C1 C2 0.0(3) no . . . . C2 Fe1 C1 C5 119.2(4) no . . . . C1 Fe1 C3 C2 37.65(17) no . . . . C1 Fe1 C3 C4 -81.2(2) no . . . . C3 Fe1 C1 C2 -37.62(18) no . . . . C3 Fe1 C1 C5 81.6(2) no . . . . C1 Fe1 C4 C3 81.4(3) no . . . . C1 Fe1 C4 C5 -37.78(19) no . . . . C4 Fe1 C1 C2 -81.3(2) no . . . . C4 Fe1 C1 C5 37.87(18) no . . . . C1 Fe1 C5 C1 0.0(3) no . . . . C1 Fe1 C5 C4 118.7(4) no . . . . C5 Fe1 C1 C2 -119.2(4) no . . . . C5 Fe1 C1 C5 0.0(2) no . . . . C1 Fe1 C6 C7 -119.81(17) no . . . . C1 Fe1 C6 C10 121.91(16) no . . . . C1 Fe1 C6 C11 0.8(3) no . . . . C6 Fe1 C1 C2 122.79(17) no . . . . C6 Fe1 C1 C5 -118.03(18) no . . . . C1 Fe1 C7 C6 80.0(3) no . . . . C1 Fe1 C7 C8 -160.07(18) no . . . . C7 Fe1 C1 C2 79.8(3) no . . . . C7 Fe1 C1 C5 -160.98(16) no . . . . C1 Fe1 C8 C7 49.9(6) no . . . . C1 Fe1 C8 C9 168.8(5) no . . . . C8 Fe1 C1 C2 43.4(6) no . . . . C8 Fe1 C1 C5 162.5(4) no . . . . C1 Fe1 C10 C6 -78.2(2) no . . . . C1 Fe1 C10 C9 162.94(16) no . . . . C10 Fe1 C1 C2 165.39(15) no . . . . C10 Fe1 C1 C5 -75.4(3) no . . . . C2 Fe1 C3 C2 0.00(18) no . . . . C2 Fe1 C3 C4 -118.8(3) no . . . . C3 Fe1 C2 C1 119.0(3) no . . . . C3 Fe1 C2 C3 0.00(17) no . . . . C2 Fe1 C4 C3 37.70(19) no . . . . C2 Fe1 C4 C5 -81.4(3) no . . . . C4 Fe1 C2 C1 81.2(2) no . . . . C4 Fe1 C2 C3 -37.76(16) no . . . . C2 Fe1 C5 C1 -37.5(2) no . . . . C2 Fe1 C5 C4 81.1(3) no . . . . C5 Fe1 C2 C1 37.51(18) no . . . . C5 Fe1 C2 C3 -81.5(2) no . . . . C2 Fe1 C6 C7 -78.2(2) no . . . . C2 Fe1 C6 C10 163.51(16) no . . . . C2 Fe1 C6 C11 42.4(3) no . . . . C6 Fe1 C2 C1 -77.0(2) no . . . . C6 Fe1 C2 C3 164.04(12) no . . . . C2 Fe1 C7 C6 122.2(2) no . . . . C2 Fe1 C7 C8 -117.9(2) no . . . . C7 Fe1 C2 C1 -119.70(18) no . . . . C7 Fe1 C2 C3 121.32(16) no . . . . C2 Fe1 C8 C7 81.5(3) no . . . . C2 Fe1 C8 C9 -159.6(2) no . . . . C8 Fe1 C2 C1 -162.42(16) no . . . . C8 Fe1 C2 C3 78.6(3) no . . . . C2 Fe1 C9 C8 48.6(5) no . . . . C2 Fe1 C9 C10 168.8(4) no . . . . C9 Fe1 C2 C1 162.6(4) no . . . . C9 Fe1 C2 C3 43.6(5) no . . . . C3 Fe1 C4 C3 0.0(2) no . . . . C3 Fe1 C4 C5 -119.1(4) no . . . . C4 Fe1 C3 C2 118.8(3) no . . . . C4 Fe1 C3 C4 0.0(2) no . . . . C3 Fe1 C5 C1 -81.1(2) no . . . . C3 Fe1 C5 C4 37.55(19) no . . . . C5 Fe1 C3 C2 81.2(2) no . . . . C5 Fe1 C3 C4 -37.59(18) no . . . . C3 Fe1 C7 C6 164.15(18) no . . . . C3 Fe1 C7 C8 -75.9(3) no . . . . C7 Fe1 C3 C2 -78.4(3) no . . . . C7 Fe1 C3 C4 162.74(16) no . . . . C3 Fe1 C8 C7 123.0(2) no . . . . C3 Fe1 C8 C9 -118.12(19) no . . . . C8 Fe1 C3 C2 -119.7(2) no . . . . C8 Fe1 C3 C4 121.5(2) no . . . . C3 Fe1 C9 C8 80.0(2) no . . . . C3 Fe1 C9 C10 -159.80(15) no . . . . C9 Fe1 C3 C2 -161.53(16) no . . . . C9 Fe1 C3 C4 79.7(3) no . . . . C3 Fe1 C10 C6 166.4(3) no . . . . C3 Fe1 C10 C9 47.5(5) no . . . . C10 Fe1 C3 C2 164.3(3) no . . . . C10 Fe1 C3 C4 45.4(5) no . . . . C4 Fe1 C5 C1 -118.7(4) no . . . . C4 Fe1 C5 C4 0.0(2) no . . . . C5 Fe1 C4 C3 119.1(4) no . . . . C5 Fe1 C4 C5 0.0(2) no . . . . C4 Fe1 C6 C7 163.9(4) no . . . . C4 Fe1 C6 C10 45.6(5) no . . . . C4 Fe1 C6 C11 -75.5(5) no . . . . C6 Fe1 C4 C3 166.3(3) no . . . . C6 Fe1 C4 C5 47.1(6) no . . . . C4 Fe1 C8 C7 164.33(18) no . . . . C4 Fe1 C8 C9 -76.8(3) no . . . . C8 Fe1 C4 C3 -77.1(3) no . . . . C8 Fe1 C4 C5 163.7(2) no . . . . C4 Fe1 C9 C8 121.68(17) no . . . . C4 Fe1 C9 C10 -118.09(17) no . . . . C9 Fe1 C4 C3 -118.33(19) no . . . . C9 Fe1 C4 C5 122.52(19) no . . . . C4 Fe1 C10 C6 -161.07(16) no . . . . C4 Fe1 C10 C9 80.1(2) no . . . . C10 Fe1 C4 C3 -160.53(15) no . . . . C10 Fe1 C4 C5 80.3(3) no . . . . C5 Fe1 C6 C7 -162.08(17) no . . . . C5 Fe1 C6 C10 79.6(2) no . . . . C5 Fe1 C6 C11 -41.4(3) no . . . . C6 Fe1 C5 C1 81.0(3) no . . . . C6 Fe1 C5 C4 -160.35(15) no . . . . C5 Fe1 C7 C6 45.1(6) no . . . . C5 Fe1 C7 C8 165.0(4) no . . . . C7 Fe1 C5 C1 47.7(6) no . . . . C7 Fe1 C5 C4 166.4(4) no . . . . C5 Fe1 C8 C7 -164.1(5) no . . . . C5 Fe1 C8 C9 -45.2(7) no . . . . C8 Fe1 C5 C1 -161.2(5) no . . . . C8 Fe1 C5 C4 -42.5(7) no . . . . C5 Fe1 C9 C8 162.76(17) no . . . . C5 Fe1 C9 C10 -77.0(3) no . . . . C9 Fe1 C5 C1 165.23(16) no . . . . C9 Fe1 C5 C4 -76.1(3) no . . . . C5 Fe1 C10 C6 -119.13(17) no . . . . C5 Fe1 C10 C9 122.03(17) no . . . . C10 Fe1 C5 C1 123.50(18) no . . . . C10 Fe1 C5 C4 -117.84(18) no . . . . C6 Fe1 C7 C6 0.00(16) no . . . . C6 Fe1 C7 C8 119.9(3) no . . . . C7 Fe1 C6 C7 0.00(18) no . . . . C7 Fe1 C6 C10 -118.3(3) no . . . . C7 Fe1 C6 C11 120.6(4) no . . . . C6 Fe1 C8 C7 -37.55(17) no . . . . C6 Fe1 C8 C9 81.31(18) no . . . . C8 Fe1 C6 C7 37.10(19) no . . . . C8 Fe1 C6 C10 -81.2(2) no . . . . C8 Fe1 C6 C11 157.7(3) no . . . . C6 Fe1 C9 C8 -82.15(16) no . . . . C6 Fe1 C9 C10 38.08(14) no . . . . C9 Fe1 C6 C7 80.45(17) no . . . . C9 Fe1 C6 C10 -37.83(15) no . . . . C9 Fe1 C6 C11 -158.9(3) no . . . . C6 Fe1 C10 C6 0.00(13) no . . . . C6 Fe1 C10 C9 -118.8(3) no . . . . C10 Fe1 C6 C7 118.3(3) no . . . . C10 Fe1 C6 C10 0.00(16) no . . . . C10 Fe1 C6 C11 -121.1(3) no . . . . C7 Fe1 C8 C7 0.00(19) no . . . . C7 Fe1 C8 C9 118.9(4) no . . . . C8 Fe1 C7 C6 -119.9(4) no . . . . C8 Fe1 C7 C8 0.0(3) no . . . . C7 Fe1 C9 C8 -37.86(15) no . . . . C7 Fe1 C9 C10 82.36(18) no . . . . C9 Fe1 C7 C6 -82.3(2) no . . . . C9 Fe1 C7 C8 37.67(17) no . . . . C7 Fe1 C10 C6 38.35(14) no . . . . C7 Fe1 C10 C9 -80.49(16) no . . . . C10 Fe1 C7 C6 -38.32(16) no . . . . C10 Fe1 C7 C8 81.61(19) no . . . . C8 Fe1 C9 C8 0.00(18) no . . . . C8 Fe1 C9 C10 120.2(3) no . . . . C9 Fe1 C8 C7 -118.9(4) no . . . . C9 Fe1 C8 C9 0.00(18) no . . . . C8 Fe1 C10 C6 81.97(18) no . . . . C8 Fe1 C10 C9 -36.87(16) no . . . . C10 Fe1 C8 C7 -81.6(2) no . . . . C10 Fe1 C8 C9 37.22(16) no . . . . C9 Fe1 C10 C6 118.8(3) no . . . . C9 Fe1 C10 C9 0.00(18) no . . . . C10 Fe1 C9 C8 -120.2(3) no . . . . C10 Fe1 C9 C10 0.00(15) no . . . . C11 O1 C12 O2 -5.7(5) no . . . . C11 O1 C12 C13 173.3(3) no . . . . C12 O1 C11 C6 82.0(4) no . . . . O3 N1 C15 C13 -170.4(3) no . . . . O3 N1 C15 C17 -51.4(4) no . . . . O3 N1 C15 C18 69.9(4) no . . . . O3 N1 C16 C14 -166.9(3) no . . . . O3 N1 C16 C19 -47.2(5) no . . . . O3 N1 C16 C20 73.8(4) no . . . . C15 N1 C16 C14 12.7(4) no . . . . C15 N1 C16 C19 132.5(3) no . . . . C15 N1 C16 C20 -106.6(3) no . . . . C16 N1 C15 C13 9.9(4) no . . . . C16 N1 C15 C17 128.9(3) no . . . . C16 N1 C15 C18 -109.7(3) no . . . . Fe1 C1 C2 Fe1 0.000(14) no . . . . Fe1 C1 C2 C3 60.0(3) no . . . . Fe1 C1 C5 Fe1 0.000(14) no . . . . Fe1 C1 C5 C4 -59.7(3) no . . . . C2 C1 C5 Fe1 59.5(4) no . . . . C2 C1 C5 C4 -0.3(5) no . . . . C5 C1 C2 Fe1 -59.6(4) no . . . . C5 C1 C2 C3 0.4(5) no . . . . Fe1 C2 C3 Fe1 0.000(12) no . . . . Fe1 C2 C3 C4 59.6(3) no . . . . C1 C2 C3 Fe1 -60.0(4) no . . . . C1 C2 C3 C4 -0.4(6) no . . . . Fe1 C3 C4 Fe1 0.000(15) no . . . . Fe1 C3 C4 C5 59.9(3) no . . . . C2 C3 C4 Fe1 -59.7(4) no . . . . C2 C3 C4 C5 0.2(5) no . . . . Fe1 C4 C5 Fe1 0.000(14) no . . . . Fe1 C4 C5 C1 59.9(3) no . . . . C3 C4 C5 Fe1 -59.9(4) no . . . . C3 C4 C5 C1 0.0(5) no . . . . Fe1 C6 C7 Fe1 0.000(15) no . . . . Fe1 C6 C7 C8 -59.3(2) no . . . . Fe1 C6 C10 Fe1 0.000(13) no . . . . Fe1 C6 C10 C9 60.0(3) no . . . . Fe1 C6 C11 O1 169.69(18) no . . . . C7 C6 C10 Fe1 -59.7(3) no . . . . C7 C6 C10 C9 0.2(4) no . . . . C10 C6 C7 Fe1 59.7(3) no . . . . C10 C6 C7 C8 0.5(4) no . . . . C7 C6 C11 O1 -102.0(4) no . . . . C11 C6 C7 Fe1 -117.6(4) no . . . . C11 C6 C7 C8 -176.8(3) no . . . . C10 C6 C11 O1 81.2(4) no . . . . C11 C6 C10 Fe1 117.6(4) no . . . . C11 C6 C10 C9 177.5(3) no . . . . Fe1 C7 C8 Fe1 0.000(14) no . . . . Fe1 C7 C8 C9 -59.9(3) no . . . . C6 C7 C8 Fe1 58.9(3) no . . . . C6 C7 C8 C9 -1.0(5) no . . . . Fe1 C8 C9 Fe1 0.000(15) no . . . . Fe1 C8 C9 C10 -58.5(3) no . . . . C7 C8 C9 Fe1 59.6(3) no . . . . C7 C8 C9 C10 1.1(5) no . . . . Fe1 C9 C10 Fe1 0.000(12) no . . . . Fe1 C9 C10 C6 -59.6(3) no . . . . C8 C9 C10 Fe1 58.8(4) no . . . . C8 C9 C10 C6 -0.8(5) no . . . . O1 C12 C13 C14 157.7(3) no . . . . O1 C12 C13 C15 -82.5(4) no . . . . O2 C12 C13 C14 -23.3(5) no . . . . O2 C12 C13 C15 96.5(4) no . . . . C12 C13 C14 C16 162.0(3) no . . . . C12 C13 C15 N1 -154.0(3) no . . . . C12 C13 C15 C17 89.7(3) no . . . . C12 C13 C15 C18 -38.7(3) no . . . . C14 C13 C15 N1 -28.7(3) no . . . . C14 C13 C15 C17 -145.0(3) no . . . . C14 C13 C15 C18 86.6(3) no . . . . C15 C13 C14 C16 38.4(4) no . . . . C13 C14 C16 N1 -30.4(4) no . . . . C13 C14 C16 C19 -148.0(3) no . . . . C13 C14 C16 C20 85.9(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C7 3.486(5) no . . O1 C10 3.323(5) no . . O1 C15 3.123(4) no . . O1 C17 3.340(5) no . . O1 C18 3.563(5) no . . O2 C6 3.150(4) no . . O2 C7 3.244(5) no . . O2 C11 2.681(4) no . . O2 C14 2.904(5) no . . O2 C15 3.326(5) no . . O2 C18 3.226(6) no . . O3 C13 3.541(5) no . . O3 C14 3.529(5) no . . O3 C17 2.897(5) no . . O3 C18 3.012(6) no . . O3 C19 2.883(5) no . . O3 C20 3.061(6) no . . C1 C11 3.584(6) no . . C6 C12 3.128(5) no . . C12 C17 3.352(6) no . . C12 C18 2.879(6) no . . C13 C20 3.176(6) no . . C14 C18 3.222(7) no . . C15 C20 3.433(6) no . . C16 C18 3.451(7) no . . O2 C5 3.429(5) no . 4_555 O3 C8 3.286(5) no . 1_565 O3 C9 3.595(5) no . 1_565 C4 C11 3.482(6) no . 2_545 C5 O2 3.429(5) no . 4_454 C8 O3 3.286(5) no . 1_545 C9 O3 3.595(5) no . 1_545 C11 C4 3.482(6) no . 2_555 Fe1 H11A 3.3404 no . . Fe1 H11B 3.1952 no . . O1 H10 3.4466 no . . O1 H13 2.4196 no . . O1 H17B 3.5657 no . . O1 H17C 2.8402 no . . O1 H18B 3.0320 no . . O2 H7 2.9263 no . . O2 H11A 2.4499 no . . O2 H11B 3.5931 no . . O2 H13 3.1019 no . . O2 H14A 3.2134 no . . O2 H14B 2.6130 no . . O2 H18B 2.7737 no . . O2 H18C 3.1730 no . . O3 H17A 2.6462 no . . O3 H17B 3.0992 no . . O3 H18A 2.8960 no . . O3 H18C 3.1168 no . . O3 H19A 2.4733 no . . O3 H19B 3.3335 no . . O3 H20A 2.9084 no . . O3 H20C 3.2350 no . . N1 H13 2.6974 no . . N1 H14A 3.1325 no . . N1 H14B 2.7366 no . . N1 H17A 2.6455 no . . N1 H17B 2.6421 no . . N1 H17C 3.2840 no . . N1 H18A 2.7242 no . . N1 H18B 3.2487 no . . N1 H18C 2.5090 no . . N1 H19A 2.5114 no . . N1 H19B 2.8228 no . . N1 H19C 3.2603 no . . N1 H20A 2.6996 no . . N1 H20B 3.2637 no . . N1 H20C 2.5539 no . . C1 H3 3.1669 no . . C1 H4 3.1616 no . . C1 H11A 3.5268 no . . C1 H11B 3.2659 no . . C2 H4 3.1593 no . . C2 H5 3.1663 no . . C2 H7 3.4594 no . . C3 H1 3.1661 no . . C3 H5 3.1705 no . . C3 H8 3.4163 no . . C4 H1 3.1621 no . . C4 H2 3.1596 no . . C4 H9 3.4294 no . . C5 H2 3.1654 no . . C5 H3 3.1707 no . . C5 H10 3.4118 no . . C6 H1 3.4505 no . . C6 H8 3.1972 no . . C6 H9 3.1904 no . . C7 H2 3.4455 no . . C7 H9 3.1712 no . . C7 H10 3.1875 no . . C7 H11A 2.6683 no . . C7 H11B 3.2620 no . . C8 H3 3.4178 no . . C8 H10 3.1871 no . . C9 H4 3.4048 no . . C9 H7 3.1707 no . . C10 H5 3.4137 no . . C10 H7 3.1859 no . . C10 H8 3.1883 no . . C10 H11A 3.3255 no . . C10 H11B 2.7429 no . . C11 H1 3.3197 no . . C11 H7 2.8730 no . . C11 H10 2.8834 no . . C12 H11A 2.5028 no . . C12 H11B 3.1580 no . . C12 H14A 2.9085 no . . C12 H14B 2.6684 no . . C12 H17C 3.1699 no . . C12 H18B 2.5160 no . . C12 H18C 3.1179 no . . C13 H17A 3.3734 no . . C13 H17B 2.6866 no . . C13 H17C 2.8169 no . . C13 H18A 3.3786 no . . C13 H18B 2.7221 no . . C13 H18C 2.7932 no . . C13 H20C 2.9161 no . . C14 H18C 2.9898 no . . C14 H19A 3.3040 no . . C14 H19B 2.5564 no . . C14 H19C 2.9587 no . . C14 H20A 3.3499 no . . C14 H20B 2.7166 no . . C14 H20C 2.7346 no . . C15 H14A 3.2709 no . . C15 H14B 2.7889 no . . C15 H20C 3.2218 no . . C16 H13 2.7080 no . . C16 H17B 3.5879 no . . C16 H18C 3.2396 no . . C17 H13 2.5609 no . . C17 H18A 2.5935 no . . C17 H18B 2.7999 no . . C17 H18C 3.3205 no . . C17 H20C 3.5777 no . . C18 H13 3.3543 no . . C18 H14B 3.1052 no . . C18 H17A 2.6897 no . . C18 H17B 3.3304 no . . C18 H17C 2.6983 no . . C19 H14A 2.9944 no . . C19 H14B 2.5735 no . . C19 H20A 2.6079 no . . C19 H20B 2.7398 no . . C19 H20C 3.3153 no . . C20 H13 2.9783 no . . C20 H14A 2.5914 no . . C20 H14B 3.3317 no . . C20 H19A 2.8473 no . . C20 H19B 3.2884 no . . C20 H19C 2.5276 no . . H1 H2 2.4929 no . . H1 H5 2.4966 no . . H1 H11A 3.1569 no . . H1 H11B 2.8877 no . . H2 H3 2.4934 no . . H2 H7 3.3330 no . . H3 H4 2.4942 no . . H3 H8 3.2834 no . . H4 H5 2.4957 no . . H4 H9 3.2876 no . . H5 H10 3.2779 no . . H7 H8 2.4991 no . . H7 H11A 2.6441 no . . H8 H9 2.4960 no . . H9 H10 2.5067 no . . H10 H11B 2.7831 no . . H11A H18B 3.2925 no . . H13 H14A 2.2743 no . . H13 H14B 2.8347 no . . H13 H17A 3.4522 no . . H13 H17B 2.3425 no . . H13 H17C 2.8159 no . . H13 H18B 3.4958 no . . H13 H20B 3.3744 no . . H13 H20C 2.4570 no . . H14A H19B 3.0807 no . . H14A H19C 3.1207 no . . H14A H20A 3.5002 no . . H14A H20B 2.4422 no . . H14A H20C 2.7716 no . . H14B H18B 3.4435 no . . H14B H18C 2.6234 no . . H14B H19A 3.3598 no . . H14B H19B 2.2229 no . . H14B H19C 3.0544 no . . H14B H20B 3.4690 no . . H17A H18A 2.4240 no . . H17A H18B 3.1174 no . . H17A H18C 3.4978 no . . H17B H18A 3.4881 no . . H17B H20C 3.0014 no . . H17C H18A 2.8223 no . . H17C H18B 2.6539 no . . H18C H19B 3.2457 no . . H19A H20A 2.6557 no . . H19A H20B 3.2719 no . . H19B H20A 3.5292 no . . H19B H20B 3.4768 no . . H19C H20A 2.6016 no . . H19C H20B 2.4585 no . . H19C H20C 3.4565 no . . O1 H13 3.5266 no . 3_566 O1 H17B 2.8931 no . 3_566 O1 H20C 3.2652 no . 3_566 O2 H5 2.5282 no . 4_555 O2 H18A 3.5069 no . 3_666 O2 H18B 3.0934 no . 3_666 O2 H20A 2.9284 no . 2_546 O3 H2 3.1835 no . 3_666 O3 H8 2.6587 no . 1_565 O3 H9 3.2838 no . 1_565 O3 H10 2.9460 no . 3_566 O3 H14A 2.6908 no . 2_556 N1 H10 3.3403 no . 3_566 C1 H4 3.3804 no . 2_555 C1 H17C 3.1683 no . 2_545 C2 H8 3.3206 no . 3_656 C2 H11B 3.5312 no . 2_545 C2 H20B 3.2077 no . 4_554 C2 H20C 3.5689 no . 4_554 C3 H1 3.3250 no . 2_545 C3 H7 3.3834 no . 3_656 C3 H11B 2.8822 no . 2_545 C3 H20B 3.2862 no . 4_554 C3 H20C 3.5253 no . 4_554 C4 H1 3.0716 no . 2_545 C4 H11A 3.1330 no . 2_545 C4 H11B 2.9332 no . 2_545 C4 H14B 3.3233 no . 4_454 C4 H18C 3.4987 no . 4_454 C4 H19B 3.2705 no . 4_454 C5 H11A 3.5399 no . 2_545 C5 H11B 3.5983 no . 2_545 C5 H14B 3.2096 no . 4_454 C5 H18B 3.4277 no . 2_545 C6 H19C 3.1604 no . 2_546 C7 H3 3.4069 no . 3_656 C7 H19C 3.2205 no . 2_546 C7 H20B 2.9915 no . 2_546 C8 H2 3.2988 no . 3_656 C8 H17A 3.5825 no . 1_545 C8 H19C 3.2316 no . 2_546 C8 H20B 2.9630 no . 2_546 C9 H9 3.0804 no . 3_556 C9 H17A 3.2832 no . 1_545 C9 H19C 3.1486 no . 2_546 C10 H9 3.3435 no . 3_556 C10 H17B 3.3404 no . 3_566 C10 H19C 3.1154 no . 2_546 C10 H20C 3.5623 no . 3_566 C11 H4 3.5084 no . 2_555 C11 H18C 3.5248 no . 3_666 C11 H20C 3.2440 no . 3_566 C12 H5 3.5372 no . 4_555 C12 H19A 3.5004 no . 2_546 C12 H20A 3.5382 no . 2_546 C13 H19A 3.5296 no . 2_546 C14 H5 3.5439 no . 4_555 C14 H19A 3.4368 no . 2_546 C17 H9 3.5102 no . 1_565 C17 H10 3.5244 no . 3_566 C17 H13 3.5859 no . 3_566 C17 H19A 3.4635 no . 4_464 C17 H19B 3.4308 no . 4_464 C17 H19C 3.5637 no . 4_464 C18 H7 3.4937 no . 3_666 C18 H11A 3.1407 no . 3_666 C19 H4 3.4033 no . 4_555 C19 H9 3.5294 no . 4_555 C19 H14A 3.5402 no . 2_556 C19 H17A 3.3838 no . 4_565 C19 H17B 3.4673 no . 4_565 C20 H2 3.5333 no . 4_455 C20 H3 3.3994 no . 4_455 C20 H10 3.2755 no . 3_566 C20 H11B 3.3129 no . 3_566 H1 C3 3.3250 no . 2_555 H1 C4 3.0716 no . 2_555 H1 H3 2.9997 no . 2_555 H1 H4 2.4691 no . 2_555 H1 H17A 3.4348 no . 2_545 H1 H17C 2.9786 no . 2_545 H1 H19B 3.4344 no . 3_666 H2 O3 3.1835 no . 3_666 H2 C8 3.2988 no . 3_656 H2 C20 3.5333 no . 4_554 H2 H7 3.5528 no . 3_656 H2 H8 2.5415 no . 3_656 H2 H18A 3.5641 no . 3_666 H2 H19A 3.4518 no . 3_666 H2 H20B 2.7788 no . 4_554 H2 H20C 3.4376 no . 4_554 H3 C7 3.4069 no . 3_656 H3 C20 3.3994 no . 4_554 H3 H1 2.9997 no . 2_545 H3 H7 2.6373 no . 3_656 H3 H11B 2.9779 no . 2_545 H3 H18A 3.1653 no . 1_545 H3 H20A 3.3620 no . 4_554 H3 H20B 2.9375 no . 4_554 H3 H20C 3.3536 no . 4_554 H4 C1 3.3804 no . 2_545 H4 C11 3.5084 no . 2_545 H4 C19 3.4033 no . 4_454 H4 H1 2.4691 no . 2_545 H4 H11A 3.0137 no . 2_545 H4 H11B 3.0664 no . 2_545 H4 H14B 2.8829 no . 4_454 H4 H17A 3.4763 no . 1_545 H4 H18C 2.9448 no . 4_454 H4 H19B 2.4624 no . 4_454 H5 O2 2.5282 no . 4_454 H5 C12 3.5372 no . 4_454 H5 C14 3.5439 no . 4_454 H5 H14B 2.6484 no . 4_454 H5 H18B 3.1118 no . 2_545 H5 H18C 3.3865 no . 4_454 H5 H20A 3.2441 no . 3_566 H7 C3 3.3834 no . 3_656 H7 C18 3.4937 no . 3_666 H7 H2 3.5528 no . 3_656 H7 H3 2.6373 no . 3_656 H7 H8 3.4401 no . 3_656 H7 H18A 2.7934 no . 3_666 H7 H18C 3.4821 no . 3_666 H7 H20A 3.4305 no . 2_546 H7 H20B 2.9442 no . 2_546 H8 O3 2.6587 no . 1_545 H8 C2 3.3206 no . 3_656 H8 H2 2.5415 no . 3_656 H8 H7 3.4401 no . 3_656 H8 H17A 3.2427 no . 1_545 H8 H18A 3.0091 no . 1_545 H8 H20B 2.9067 no . 2_546 H9 O3 3.2838 no . 1_545 H9 C9 3.0804 no . 3_556 H9 C10 3.3435 no . 3_556 H9 C17 3.5102 no . 1_545 H9 C19 3.5294 no . 4_454 H9 H9 2.6685 no . 3_556 H9 H10 3.1907 no . 3_556 H9 H17A 2.6198 no . 1_545 H9 H19B 2.9585 no . 4_454 H9 H19C 3.5835 no . 2_546 H9 H19C 3.2029 no . 4_454 H10 O3 2.9460 no . 3_566 H10 N1 3.3403 no . 3_566 H10 C17 3.5244 no . 3_566 H10 C20 3.2755 no . 3_566 H10 H9 3.1907 no . 3_556 H10 H14B 3.4582 no . 4_454 H10 H17A 3.3568 no . 3_566 H10 H17B 2.9356 no . 3_566 H10 H19C 3.5412 no . 2_546 H10 H20A 2.8661 no . 3_566 H10 H20C 2.8822 no . 3_566 H11A C4 3.1330 no . 2_555 H11A C5 3.5399 no . 2_555 H11A C18 3.1407 no . 3_666 H11A H4 3.0137 no . 2_555 H11A H18A 3.1841 no . 3_666 H11A H18B 3.1916 no . 3_666 H11A H18C 2.5623 no . 3_666 H11B C2 3.5312 no . 2_555 H11B C3 2.8822 no . 2_555 H11B C4 2.9332 no . 2_555 H11B C5 3.5983 no . 2_555 H11B C20 3.3129 no . 3_566 H11B H3 2.9779 no . 2_555 H11B H4 3.0664 no . 2_555 H11B H20A 3.3258 no . 3_566 H11B H20C 2.5752 no . 3_566 H13 O1 3.5266 no . 3_566 H13 C17 3.5859 no . 3_566 H13 H13 3.4430 no . 3_566 H13 H17B 3.0264 no . 3_566 H13 H17C 3.2507 no . 3_566 H13 H19A 3.2174 no . 2_546 H14A O3 2.6908 no . 2_546 H14A C19 3.5402 no . 2_546 H14A H19A 2.6671 no . 2_546 H14A H20A 3.2319 no . 2_546 H14B C4 3.3233 no . 4_555 H14B C5 3.2096 no . 4_555 H14B H4 2.8829 no . 4_555 H14B H5 2.6484 no . 4_555 H14B H10 3.4582 no . 4_555 H14B H20A 3.4509 no . 2_546 H17A C8 3.5825 no . 1_565 H17A C9 3.2832 no . 1_565 H17A C19 3.3838 no . 4_464 H17A H1 3.4348 no . 2_555 H17A H4 3.4763 no . 1_565 H17A H8 3.2427 no . 1_565 H17A H9 2.6198 no . 1_565 H17A H10 3.3568 no . 3_566 H17A H19A 3.3989 no . 4_464 H17A H19B 2.9399 no . 4_464 H17A H19C 3.2691 no . 4_464 H17B O1 2.8931 no . 3_566 H17B C10 3.3404 no . 3_566 H17B C19 3.4673 no . 4_464 H17B H10 2.9356 no . 3_566 H17B H13 3.0264 no . 3_566 H17B H19A 3.2223 no . 4_464 H17B H19B 3.4530 no . 4_464 H17B H19C 3.1603 no . 4_464 H17C C1 3.1683 no . 2_555 H17C H1 2.9786 no . 2_555 H17C H13 3.2507 no . 3_566 H17C H19A 3.1977 no . 4_464 H17C H19B 3.3579 no . 4_464 H18A O2 3.5069 no . 3_666 H18A H2 3.5641 no . 3_666 H18A H3 3.1653 no . 1_565 H18A H7 2.7934 no . 3_666 H18A H8 3.0091 no . 1_565 H18A H11A 3.1841 no . 3_666 H18B O2 3.0934 no . 3_666 H18B C5 3.4277 no . 2_555 H18B H5 3.1118 no . 2_555 H18B H11A 3.1916 no . 3_666 H18B H18B 3.3464 no . 3_666 H18C C4 3.4987 no . 4_555 H18C C11 3.5248 no . 3_666 H18C H4 2.9448 no . 4_555 H18C H5 3.3865 no . 4_555 H18C H7 3.4821 no . 3_666 H18C H11A 2.5623 no . 3_666 H19A C12 3.5004 no . 2_556 H19A C13 3.5296 no . 2_556 H19A C14 3.4368 no . 2_556 H19A C17 3.4635 no . 4_565 H19A H2 3.4518 no . 3_666 H19A H13 3.2174 no . 2_556 H19A H14A 2.6671 no . 2_556 H19A H17A 3.3989 no . 4_565 H19A H17B 3.2223 no . 4_565 H19A H17C 3.1977 no . 4_565 H19B C4 3.2705 no . 4_555 H19B C17 3.4308 no . 4_565 H19B H1 3.4344 no . 3_666 H19B H4 2.4624 no . 4_555 H19B H9 2.9585 no . 4_555 H19B H17A 2.9399 no . 4_565 H19B H17B 3.4530 no . 4_565 H19B H17C 3.3579 no . 4_565 H19C C6 3.1604 no . 2_556 H19C C7 3.2205 no . 2_556 H19C C8 3.2316 no . 2_556 H19C C9 3.1486 no . 2_556 H19C C10 3.1154 no . 2_556 H19C C17 3.5637 no . 4_565 H19C H9 3.5835 no . 2_556 H19C H9 3.2029 no . 4_555 H19C H10 3.5412 no . 2_556 H19C H17A 3.2691 no . 4_565 H19C H17B 3.1603 no . 4_565 H20A O2 2.9284 no . 2_556 H20A C12 3.5382 no . 2_556 H20A H3 3.3620 no . 4_455 H20A H5 3.2441 no . 3_566 H20A H7 3.4305 no . 2_556 H20A H10 2.8661 no . 3_566 H20A H11B 3.3258 no . 3_566 H20A H14A 3.2319 no . 2_556 H20A H14B 3.4509 no . 2_556 H20B C2 3.2077 no . 4_455 H20B C3 3.2862 no . 4_455 H20B C7 2.9915 no . 2_556 H20B C8 2.9630 no . 2_556 H20B H2 2.7788 no . 4_455 H20B H3 2.9375 no . 4_455 H20B H7 2.9442 no . 2_556 H20B H8 2.9067 no . 2_556 H20C O1 3.2652 no . 3_566 H20C C2 3.5689 no . 4_455 H20C C3 3.5253 no . 4_455 H20C C10 3.5623 no . 3_566 H20C C11 3.2440 no . 3_566 H20C H2 3.4376 no . 4_455 H20C H3 3.3536 no . 4_455 H20C H10 2.8822 no . 3_566 H20C H11B 2.5752 no . 3_566 _database_code_depnum_ccdc_archive 'CCDC 931652' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_V111202c #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C20 H24 Fe N O3' _chemical_formula_moiety 'C20 H24 Fe N O3' _chemical_formula_weight 382.26 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _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 21.162(6) _cell_length_b 8.427(3) _cell_length_c 10.717(3) _cell_angle_alpha 90.0000 _cell_angle_beta 91.718(7) _cell_angle_gamma 90.0000 _cell_volume 1910.4(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2822 _cell_measurement_theta_min 1.93 _cell_measurement_theta_max 29.92 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.329 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 804.00 _exptl_absorpt_coefficient_mu 0.806 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.631 _exptl_absorpt_correction_T_max 0.851 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 7666 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measured_fraction_theta_full 0.964 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4213 _reflns_number_gt 2426 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1857 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4213 _refine_ls_number_parameters 282 _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.380 _refine_diff_density_min -0.370 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0046(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.3463 0.8444 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.38906(2) 0.03227(7) 0.67359(4) 0.0659(3) Uani 1.0 4 d . . . O1 O 0.24016(14) 0.0214(4) 0.3857(3) 0.0960(10) Uani 1.0 4 d . . . O2 O 0.25607(16) -0.1631(5) 0.2416(4) 0.1243(13) Uani 1.0 4 d . . . O3 O 0.07890(15) 0.1011(4) -0.0579(3) 0.0952(9) Uani 1.0 4 d . . . N1 N 0.10830(14) 0.0959(4) 0.0481(3) 0.0692(8) Uani 1.0 4 d . . . C1 C 0.4024(3) -0.2008(7) 0.6997(7) 0.1113(19) Uani 1.0 4 d . . . C2 C 0.4029(3) -0.1241(10) 0.8130(6) 0.129(3) Uani 1.0 4 d . . . C3 C 0.4512(3) -0.0146(7) 0.8169(6) 0.1119(19) Uani 1.0 4 d . . . C4 C 0.4810(2) -0.0240(7) 0.7065(8) 0.117(2) Uani 1.0 4 d . . . C5 C 0.4510(3) -0.1397(8) 0.6331(6) 0.1116(17) Uani 1.0 4 d . . . C6 C 0.31711(16) 0.0695(5) 0.5469(4) 0.0628(9) Uani 1.0 4 d . . . C7 C 0.3113(6) 0.160(3) 0.6619(14) 0.114(7) Uani 0.5000 4 d . . . C8 C 0.3533(13) 0.246(3) 0.674(3) 0.121(13) Uani 0.5000 4 d . . . C9 C 0.4011(7) 0.2504(15) 0.5788(14) 0.125(6) Uani 0.5000 4 d . . . C10 C 0.3754(7) 0.142(2) 0.5015(13) 0.100(6) Uani 0.5000 4 d . . . C111 C 0.2998(4) -0.0440(10) 0.4420(7) 0.0529(18) Uani 0.5000 4 d . . . C12 C 0.22767(19) -0.0486(5) 0.2771(5) 0.0808(12) Uani 1.0 4 d . . . C13 C 0.17623(15) 0.0300(4) 0.2072(4) 0.0603(8) Uani 1.0 4 d . . . C14 C 0.14080(14) 0.1482(4) 0.2473(3) 0.0583(8) Uani 1.0 4 d . . . C15 C 0.15939(19) -0.0183(5) 0.0754(4) 0.0696(10) Uani 1.0 4 d . . . C16 C 0.09253(14) 0.2023(4) 0.1528(3) 0.0585(8) Uani 1.0 4 d . . . C17 C 0.2127(3) 0.0091(6) -0.0150(5) 0.1067(16) Uani 1.0 4 d . . . C18 C 0.1329(3) -0.1888(5) 0.0649(5) 0.0975(14) Uani 1.0 4 d . . . C19 C 0.10105(19) 0.3747(5) 0.1152(4) 0.0815(11) Uani 1.0 4 d . . . C20 C 0.02573(16) 0.1702(6) 0.1938(4) 0.0895(13) Uani 1.0 4 d . . . C71 C 0.2896(4) 0.0576(10) 0.6677(9) 0.0555(19) Uani 0.5000 4 d . . . C81 C 0.3187(6) 0.1813(13) 0.7397(12) 0.072(3) Uani 0.5000 4 d . . . C91 C 0.3694(9) 0.275(3) 0.6705(15) 0.063(4) Uani 0.5000 4 d . . . C101 C 0.3591(7) 0.1872(16) 0.5473(12) 0.075(4) Uani 0.5000 4 d . . . C11 C 0.2764(6) -0.0529(19) 0.4985(15) 0.142(7) Uani 0.5000 4 d . . . H1 H 0.3743 -0.2796 0.6733 0.1336 Uiso 1.0 4 calc R . . H2 H 0.3750 -0.1432 0.8768 0.1546 Uiso 1.0 4 calc R . . H3 H 0.4614 0.0534 0.8828 0.1342 Uiso 1.0 4 calc R . . H4 H 0.5157 0.0364 0.6839 0.1402 Uiso 1.0 4 calc R . . H5 H 0.4620 -0.1699 0.5532 0.1340 Uiso 1.0 4 calc R . . H7 H 0.2794 0.1523 0.7194 0.1370 Uiso 0.5000 4 calc R . . H8 H 0.3563 0.3186 0.7386 0.1452 Uiso 0.5000 4 calc R . . H9 H 0.4382 0.3089 0.5743 0.1502 Uiso 0.5000 4 calc R . . H10 H 0.3939 0.1130 0.4272 0.1195 Uiso 0.5000 4 calc R . . H11A H 0.2520 -0.1072 0.5606 0.1707 Uiso 0.5000 4 calc R . . H11B H 0.3061 -0.1267 0.4631 0.1707 Uiso 0.5000 4 calc R . . H14 H 0.1456 0.1927 0.3263 0.0699 Uiso 1.0 4 calc R . . H17A H 0.2284 0.1155 -0.0055 0.1280 Uiso 1.0 4 calc R . . H17B H 0.1970 -0.0062 -0.0991 0.1280 Uiso 1.0 4 calc R . . H17C H 0.2464 -0.0648 0.0029 0.1280 Uiso 1.0 4 calc R . . H18A H 0.1164 -0.2065 -0.0183 0.1170 Uiso 1.0 4 calc R . . H18B H 0.0998 -0.2023 0.1232 0.1170 Uiso 1.0 4 calc R . . H18C H 0.1661 -0.2636 0.0833 0.1170 Uiso 1.0 4 calc R . . H19A H 0.0737 0.3982 0.0445 0.0978 Uiso 1.0 4 calc R . . H19B H 0.1442 0.3924 0.0937 0.0978 Uiso 1.0 4 calc R . . H19C H 0.0906 0.4423 0.1836 0.0978 Uiso 1.0 4 calc R . . H20A H 0.0224 0.0619 0.2207 0.1074 Uiso 1.0 4 calc R . . H20B H -0.0035 0.1886 0.1250 0.1074 Uiso 1.0 4 calc R . . H20C H 0.0160 0.2397 0.2615 0.1074 Uiso 1.0 4 calc R . . H71 H 0.2587 -0.0134 0.6925 0.0666 Uiso 0.5000 4 calc R . . H81 H 0.3081 0.2019 0.8217 0.0865 Uiso 0.5000 4 calc R . . H91 H 0.3977 0.3577 0.6951 0.0751 Uiso 0.5000 4 d . . . H101 H 0.3805 0.2120 0.4753 0.0894 Uiso 0.5000 4 calc R . . H11C H 0.2902 -0.1026 0.4762 0.0635 Uiso 0.5000 4 calc R . . H11D H 0.3321 -0.0548 0.3803 0.0635 Uiso 0.5000 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0625(4) 0.0716(4) 0.0629(4) 0.0082(3) -0.0107(3) 0.0021(3) O1 0.093(2) 0.0693(17) 0.122(3) 0.0116(15) -0.0542(18) -0.0013(17) O2 0.117(3) 0.097(3) 0.156(4) 0.051(3) -0.027(3) -0.023(3) O3 0.133(3) 0.095(2) 0.0565(15) -0.015(2) -0.0241(15) 0.0019(15) N1 0.083(2) 0.0656(18) 0.0585(16) -0.0099(17) -0.0078(14) 0.0003(15) C1 0.083(4) 0.079(3) 0.169(6) -0.002(3) -0.043(4) 0.023(4) C2 0.109(5) 0.168(7) 0.110(5) 0.013(5) 0.005(4) 0.077(5) C3 0.110(4) 0.121(5) 0.101(4) 0.028(4) -0.058(4) -0.003(4) C4 0.059(3) 0.104(4) 0.187(7) 0.004(3) -0.006(4) 0.012(5) C5 0.103(4) 0.113(5) 0.119(4) 0.044(4) -0.005(4) -0.012(4) C6 0.0564(19) 0.069(3) 0.063(2) 0.0098(18) -0.0101(15) 0.0075(17) C7 0.079(10) 0.182(19) 0.081(8) 0.071(12) 0.003(7) 0.032(12) C8 0.12(2) 0.079(15) 0.16(3) -0.001(11) -0.086(18) -0.041(14) C9 0.130(11) 0.095(9) 0.146(13) -0.034(9) -0.069(10) 0.053(9) C10 0.061(7) 0.151(16) 0.086(9) 0.010(8) -0.007(6) 0.053(10) C111 0.054(5) 0.053(4) 0.050(4) -0.002(4) -0.017(3) -0.003(4) C12 0.068(3) 0.062(3) 0.111(4) -0.001(2) -0.020(3) -0.004(3) C13 0.0558(18) 0.0520(18) 0.073(3) -0.0032(16) -0.0014(15) 0.0030(16) C14 0.0585(18) 0.0603(19) 0.0556(17) -0.0025(16) -0.0062(14) -0.0021(15) C15 0.082(3) 0.0527(19) 0.075(3) -0.0039(18) 0.0084(19) -0.0078(17) C16 0.0563(18) 0.063(2) 0.0555(17) -0.0024(16) -0.0052(13) -0.0000(15) C17 0.118(4) 0.103(4) 0.101(4) 0.007(3) 0.044(3) -0.007(3) C18 0.121(4) 0.062(3) 0.109(4) -0.017(3) -0.007(3) -0.009(3) C19 0.096(3) 0.066(3) 0.082(3) 0.001(3) -0.011(2) 0.006(2) C20 0.059(3) 0.102(4) 0.107(3) -0.004(3) -0.001(2) -0.004(3) C71 0.040(4) 0.068(5) 0.057(4) -0.000(4) -0.005(3) -0.004(4) C81 0.059(6) 0.071(6) 0.086(7) 0.003(5) -0.003(5) -0.015(6) C91 0.070(9) 0.047(6) 0.070(7) -0.003(6) -0.004(6) 0.008(6) C101 0.080(9) 0.070(6) 0.073(8) -0.013(6) -0.012(6) 0.001(5) C11 0.081(9) 0.144(12) 0.197(16) -0.019(8) -0.066(9) 0.093(12) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; A Cp ring (C6-C10) has a disorder and were refined over two positions. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe1 C1 2.003(6) yes . . Fe1 C2 2.007(8) yes . . Fe1 C3 2.030(7) yes . . Fe1 C4 2.024(5) yes . . Fe1 C5 2.010(6) yes . . Fe1 C6 2.034(4) yes . . Fe1 C7 1.966(15) yes . . Fe1 C8 1.95(3) yes . . Fe1 C9 2.119(14) yes . . Fe1 C10 2.076(15) yes . . Fe1 C71 2.114(8) yes . . Fe1 C81 2.088(12) yes . . Fe1 C91 2.087(19) yes . . Fe1 C101 1.972(13) yes . . O1 C111 1.488(9) yes . . O1 C12 1.324(6) yes . . O1 C11 1.545(15) yes . . O2 C12 1.205(6) yes . . O3 N1 1.279(4) yes . . N1 C15 1.471(5) yes . . N1 C16 1.482(5) yes . . C1 C2 1.375(10) yes . . C1 C5 1.370(9) yes . . C2 C3 1.377(10) yes . . C3 C4 1.360(10) yes . . C4 C5 1.394(9) yes . . C6 C7 1.457(16) yes . . C6 C10 1.473(15) yes . . C6 C111 1.513(9) yes . . C6 C71 1.439(10) yes . . C6 C101 1.332(14) yes . . C6 C11 1.431(15) yes . . C7 C8 1.15(3) yes . . C7 C71 0.978(19) yes . . C7 C81 0.863(19) yes . . C7 C91 1.57(3) yes . . C7 C101 1.63(2) yes . . C8 C9 1.45(4) yes . . C8 C81 1.17(3) yes . . C8 C101 1.45(4) yes . . C9 C10 1.34(2) yes . . C9 C91 1.22(3) yes . . C9 C101 1.08(2) yes . . C10 C101 0.72(2) yes . . C111 C11 0.798(17) yes . . C12 C13 1.462(6) yes . . C13 C14 1.326(5) yes . . C13 C15 1.503(6) yes . . C14 C16 1.488(5) yes . . C15 C17 1.527(7) yes . . C15 C18 1.545(6) yes . . C16 C19 1.520(6) yes . . C16 C20 1.517(5) yes . . C71 C81 1.426(14) yes . . C81 C91 1.54(3) yes . . C91 C101 1.52(2) yes . . C1 H1 0.930 no . . C2 H2 0.930 no . . C3 H3 0.930 no . . C4 H4 0.930 no . . C5 H5 0.930 no . . C7 H7 0.930 no . . C8 H8 0.930 no . . C9 H9 0.930 no . . C10 H10 0.931 no . . C111 H11C 0.651 no . . C111 H11D 0.969 no . . C14 H14 0.930 no . . C17 H17A 0.960 no . . C17 H17B 0.960 no . . C17 H17C 0.960 no . . C18 H18A 0.960 no . . C18 H18B 0.960 no . . C18 H18C 0.960 no . . C19 H19A 0.960 no . . C19 H19B 0.960 no . . C19 H19C 0.960 no . . C20 H20A 0.960 no . . C20 H20B 0.960 no . . C20 H20C 0.960 no . . C71 H71 0.930 no . . C81 H81 0.930 no . . C91 H91 0.952(19) no . . C101 H101 0.930 no . . C11 H11A 0.970 no . . C11 H11B 0.970 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C1 Fe1 C2 40.1(3) yes . . . C1 Fe1 C3 67.5(3) yes . . . C1 Fe1 C4 67.3(3) yes . . . C1 Fe1 C5 39.9(3) yes . . . C1 Fe1 C6 110.1(2) yes . . . C1 Fe1 C7 131.2(5) yes . . . C1 Fe1 C8 163.1(9) yes . . . C1 Fe1 C9 154.1(5) yes . . . C1 Fe1 C10 125.2(5) yes . . . C1 Fe1 C71 103.8(3) yes . . . C1 Fe1 C81 129.9(4) yes . . . C1 Fe1 C91 172.0(5) yes . . . C1 Fe1 C101 141.9(5) yes . . . C2 Fe1 C3 39.9(3) yes . . . C2 Fe1 C4 66.3(3) yes . . . C2 Fe1 C5 66.8(3) yes . . . C2 Fe1 C6 133.5(2) yes . . . C2 Fe1 C7 120.6(5) yes . . . C2 Fe1 C8 130.8(10) yes . . . C2 Fe1 C9 155.4(5) yes . . . C2 Fe1 C10 165.3(6) yes . . . C2 Fe1 C71 102.2(3) yes . . . C2 Fe1 C81 103.4(4) yes . . . C2 Fe1 C91 132.8(5) yes . . . C2 Fe1 C101 169.3(5) yes . . . C3 Fe1 C4 39.2(3) yes . . . C3 Fe1 C5 67.1(3) yes . . . C3 Fe1 C6 171.8(2) yes . . . C3 Fe1 C7 132.5(5) yes . . . C3 Fe1 C8 114.9(9) yes . . . C3 Fe1 C9 116.6(5) yes . . . C3 Fe1 C10 146.0(5) yes . . . C3 Fe1 C71 131.6(3) yes . . . C3 Fe1 C81 108.2(4) yes . . . C3 Fe1 C91 109.1(5) yes . . . C3 Fe1 C101 146.7(5) yes . . . C4 Fe1 C5 40.4(3) yes . . . C4 Fe1 C6 148.1(3) yes . . . C4 Fe1 C7 159.7(6) yes . . . C4 Fe1 C8 125.9(9) yes . . . C4 Fe1 C9 99.1(5) yes . . . C4 Fe1 C10 111.5(5) yes . . . C4 Fe1 C71 168.5(3) yes . . . C4 Fe1 C81 140.7(4) yes . . . C4 Fe1 C91 115.0(6) yes . . . C4 Fe1 C101 124.2(5) yes . . . C5 Fe1 C6 116.6(2) yes . . . C5 Fe1 C7 158.5(5) yes . . . C5 Fe1 C8 156.9(9) yes . . . C5 Fe1 C9 115.7(5) yes . . . C5 Fe1 C10 101.8(5) yes . . . C5 Fe1 C71 136.2(3) yes . . . C5 Fe1 C81 169.5(4) yes . . . C5 Fe1 C91 146.5(6) yes . . . C5 Fe1 C101 121.8(5) yes . . . C6 Fe1 C7 42.7(5) yes . . . C6 Fe1 C8 64.9(9) yes . . . C6 Fe1 C9 69.2(5) yes . . . C6 Fe1 C10 42.0(4) yes . . . C6 Fe1 C71 40.5(3) yes . . . C6 Fe1 C81 66.8(4) yes . . . C6 Fe1 C91 72.1(5) yes . . . C6 Fe1 C101 38.8(4) yes . . . C7 Fe1 C8 34.2(10) yes . . . C7 Fe1 C9 66.9(7) yes . . . C7 Fe1 C10 66.8(6) yes . . . C7 Fe1 C71 27.4(6) yes . . . C7 Fe1 C81 24.4(6) yes . . . C7 Fe1 C91 45.4(8) yes . . . C7 Fe1 C101 49.0(6) yes . . . C8 Fe1 C9 41.6(10) yes . . . C8 Fe1 C10 62.9(10) yes . . . C8 Fe1 C71 61.4(9) yes . . . C8 Fe1 C81 33.4(9) yes . . . C8 Fe1 C91 11.4(10) yes . . . C8 Fe1 C101 43.4(10) yes . . . C9 Fe1 C10 37.1(6) yes . . . C9 Fe1 C71 91.8(5) yes . . . C9 Fe1 C81 74.8(5) yes . . . C9 Fe1 C91 33.8(6) yes . . . C9 Fe1 C101 30.4(6) yes . . . C10 Fe1 C71 79.4(5) yes . . . C10 Fe1 C81 87.2(6) yes . . . C10 Fe1 C91 61.7(7) yes . . . C10 Fe1 C101 20.2(6) yes . . . C71 Fe1 C81 39.7(4) yes . . . C71 Fe1 C91 72.7(6) yes . . . C71 Fe1 C101 67.3(5) yes . . . C81 Fe1 C91 43.3(6) yes . . . C81 Fe1 C101 67.5(5) yes . . . C91 Fe1 C101 44.0(6) yes . . . C111 O1 C12 109.6(4) yes . . . C111 O1 C11 30.4(6) yes . . . C12 O1 C11 126.1(7) yes . . . O3 N1 C15 122.3(3) yes . . . O3 N1 C16 122.5(3) yes . . . C15 N1 C16 115.2(3) yes . . . Fe1 C1 C2 70.1(4) yes . . . Fe1 C1 C5 70.3(4) yes . . . C2 C1 C5 107.3(6) yes . . . Fe1 C2 C1 69.8(4) yes . . . Fe1 C2 C3 70.9(4) yes . . . C1 C2 C3 109.1(6) yes . . . Fe1 C3 C2 69.2(4) yes . . . Fe1 C3 C4 70.2(4) yes . . . C2 C3 C4 107.4(6) yes . . . Fe1 C4 C3 70.6(4) yes . . . Fe1 C4 C5 69.2(4) yes . . . C3 C4 C5 108.4(5) yes . . . Fe1 C5 C1 69.8(4) yes . . . Fe1 C5 C4 70.3(4) yes . . . C1 C5 C4 107.8(6) yes . . . Fe1 C6 C7 66.2(6) yes . . . Fe1 C6 C10 70.6(6) yes . . . Fe1 C6 C111 123.9(4) yes . . . Fe1 C6 C71 72.7(4) yes . . . Fe1 C6 C101 68.1(6) yes . . . Fe1 C6 C11 124.1(7) yes . . . C7 C6 C10 99.0(9) yes . . . C7 C6 C111 159.1(7) yes . . . C7 C6 C71 39.5(8) yes . . . C7 C6 C101 71.5(9) yes . . . C7 C6 C11 128.1(9) yes . . . C10 C6 C111 101.8(7) yes . . . C10 C6 C71 133.8(7) yes . . . C10 C6 C101 29.0(9) yes . . . C10 C6 C11 132.9(9) yes . . . C111 C6 C71 122.0(5) yes . . . C111 C6 C101 128.3(7) yes . . . C111 C6 C11 31.3(7) yes . . . C71 C6 C101 109.7(7) yes . . . C71 C6 C11 91.2(8) yes . . . C101 C6 C11 158.8(9) yes . . . Fe1 C7 C6 71.2(7) yes . . . Fe1 C7 C8 72.2(15) yes . . . Fe1 C7 C71 84.8(12) yes . . . Fe1 C7 C81 85.8(13) yes . . . Fe1 C7 C91 71.4(9) yes . . . Fe1 C7 C101 65.7(7) yes . . . C6 C7 C8 109.6(18) yes . . . C6 C7 C71 69.3(11) yes . . . C6 C7 C81 155.5(19) yes . . . C6 C7 C91 106.7(11) yes . . . C6 C7 C101 50.7(7) yes . . . C8 C7 C71 155(2) yes . . . C8 C7 C81 69(2) yes . . . C8 C7 C91 3.0(17) yes . . . C8 C7 C101 59.8(17) yes . . . C71 C7 C81 101.3(18) yes . . . C71 C7 C91 155.5(16) yes . . . C71 C7 C101 118.4(15) yes . . . C81 C7 C91 72.1(14) yes . . . C81 C7 C101 126.8(16) yes . . . C91 C7 C101 56.8(9) yes . . . Fe1 C8 C7 73.6(15) yes . . . Fe1 C8 C9 75.4(13) yes . . . Fe1 C8 C81 79.7(15) yes . . . Fe1 C8 C101 69.1(12) yes . . . C7 C8 C9 119(3) yes . . . C7 C8 C81 43.7(14) yes . . . C7 C8 C101 76.8(19) yes . . . C9 C8 C81 154(3) yes . . . C9 C8 C101 43.7(12) yes . . . C81 C8 C101 119(3) yes . . . Fe1 C9 C8 63.0(12) yes . . . Fe1 C9 C10 69.7(9) yes . . . Fe1 C9 C91 71.7(11) yes . . . Fe1 C9 C101 67.3(10) yes . . . C8 C9 C10 97.8(15) yes . . . C8 C9 C91 15.2(14) yes . . . C8 C9 C101 67.9(15) yes . . . C10 C9 C91 113.0(16) yes . . . C10 C9 C101 32.3(10) yes . . . C91 C9 C101 82.5(15) yes . . . Fe1 C10 C6 67.5(6) yes . . . Fe1 C10 C9 73.2(9) yes . . . Fe1 C10 C101 71.6(15) yes . . . C6 C10 C9 114.0(12) yes . . . C6 C10 C101 64.5(15) yes . . . C9 C10 C101 53.7(16) yes . . . O1 C111 C6 104.5(6) yes . . . O1 C111 C11 78.7(12) yes . . . C6 C111 C11 68.6(12) yes . . . O1 C12 O2 123.1(4) yes . . . O1 C12 C13 112.0(4) yes . . . O2 C12 C13 124.9(5) yes . . . C12 C13 C14 126.4(4) yes . . . C12 C13 C15 120.8(4) yes . . . C14 C13 C15 112.8(3) yes . . . C13 C14 C16 113.1(3) yes . . . N1 C15 C13 99.3(3) yes . . . N1 C15 C17 109.2(4) yes . . . N1 C15 C18 109.4(4) yes . . . C13 C15 C17 113.3(4) yes . . . C13 C15 C18 113.3(4) yes . . . C17 C15 C18 111.6(4) yes . . . N1 C16 C14 99.5(3) yes . . . N1 C16 C19 110.3(3) yes . . . N1 C16 C20 110.2(3) yes . . . C14 C16 C19 112.9(3) yes . . . C14 C16 C20 112.0(3) yes . . . C19 C16 C20 111.5(3) yes . . . Fe1 C71 C6 66.7(4) yes . . . Fe1 C71 C7 67.8(10) yes . . . Fe1 C71 C81 69.2(6) yes . . . C6 C71 C7 71.3(11) yes . . . C6 C71 C81 104.9(8) yes . . . C7 C71 C81 36.4(11) yes . . . Fe1 C81 C7 69.9(12) yes . . . Fe1 C81 C8 66.9(14) yes . . . Fe1 C81 C71 71.2(6) yes . . . Fe1 C81 C91 68.3(9) yes . . . C7 C81 C8 67.1(19) yes . . . C7 C81 C71 42.3(13) yes . . . C7 C81 C91 75.6(15) yes . . . C8 C81 C71 106.2(17) yes . . . C8 C81 C91 8.6(16) yes . . . C71 C81 C91 114.2(11) yes . . . Fe1 C91 C7 63.2(9) yes . . . Fe1 C91 C9 74.5(11) yes . . . Fe1 C91 C81 68.4(8) yes . . . Fe1 C91 C101 64.0(9) yes . . . C7 C91 C9 107.2(15) yes . . . C7 C91 C81 32.2(8) yes . . . C7 C91 C101 63.7(11) yes . . . C9 C91 C81 135.0(16) yes . . . C9 C91 C101 44.7(10) yes . . . C81 C91 C101 94.9(13) yes . . . Fe1 C101 C6 73.1(6) yes . . . Fe1 C101 C7 65.3(7) yes . . . Fe1 C101 C8 67.6(12) yes . . . Fe1 C101 C9 82.4(11) yes . . . Fe1 C101 C10 88.2(17) yes . . . Fe1 C101 C91 72.0(9) yes . . . C6 C101 C7 57.8(8) yes . . . C6 C101 C8 100.4(14) yes . . . C6 C101 C9 155.5(14) yes . . . C6 C101 C10 86.5(18) yes . . . C6 C101 C91 116.2(12) yes . . . C7 C101 C8 43.4(13) yes . . . C7 C101 C9 110.9(13) yes . . . C7 C101 C10 140(2) yes . . . C7 C101 C91 59.4(10) yes . . . C8 C101 C9 68.4(15) yes . . . C8 C101 C10 151(3) yes . . . C8 C101 C91 16.1(13) yes . . . C9 C101 C10 94(2) yes . . . C9 C101 C91 52.8(12) yes . . . C10 C101 C91 142(2) yes . . . O1 C11 C6 105.7(10) yes . . . O1 C11 C111 70.9(12) yes . . . C6 C11 C111 80.1(12) yes . . . Fe1 C1 H1 124.820 no . . . C2 C1 H1 126.328 no . . . C5 C1 H1 126.335 no . . . Fe1 C2 H2 125.413 no . . . C1 C2 H2 125.442 no . . . C3 C2 H2 125.444 no . . . Fe1 C3 H3 125.898 no . . . C2 C3 H3 126.314 no . . . C4 C3 H3 126.323 no . . . Fe1 C4 H4 125.931 no . . . C3 C4 H4 125.795 no . . . C5 C4 H4 125.802 no . . . Fe1 C5 H5 125.378 no . . . C1 C5 H5 126.106 no . . . C4 C5 H5 126.114 no . . . Fe1 C7 H7 123.002 no . . . C6 C7 H7 127.413 no . . . C8 C7 H7 122.969 no . . . C71 C7 H7 63.132 no . . . C81 C7 H7 59.230 no . . . C91 C7 H7 125.914 no . . . C101 C7 H7 171.024 no . . . Fe1 C8 H8 126.245 no . . . C7 C8 H8 122.154 no . . . C9 C8 H8 118.191 no . . . C81 C8 H8 83.208 no . . . C101 C8 H8 156.811 no . . . Fe1 C9 H9 126.768 no . . . C8 C9 H9 131.053 no . . . C10 C9 H9 131.095 no . . . C91 C9 H9 115.888 no . . . C101 C9 H9 158.738 no . . . Fe1 C10 H10 126.212 no . . . C6 C10 H10 123.421 no . . . C9 C10 H10 122.491 no . . . C101 C10 H10 161.590 no . . . O1 C111 H11C 103.520 no . . . O1 C111 H11D 111.421 no . . . C6 C111 H11C 97.687 no . . . C6 C111 H11D 113.979 no . . . C11 C111 H11C 44.767 no . . . C11 C111 H11D 167.432 no . . . H11C C111 H11D 123.438 no . . . C13 C14 H14 123.440 no . . . C16 C14 H14 123.433 no . . . C15 C17 H17A 109.470 no . . . C15 C17 H17B 109.460 no . . . C15 C17 H17C 109.471 no . . . H17A C17 H17B 109.475 no . . . H17A C17 H17C 109.473 no . . . H17B C17 H17C 109.479 no . . . C15 C18 H18A 109.471 no . . . C15 C18 H18B 109.469 no . . . C15 C18 H18C 109.469 no . . . H18A C18 H18B 109.472 no . . . H18A C18 H18C 109.471 no . . . H18B C18 H18C 109.476 no . . . C16 C19 H19A 109.471 no . . . C16 C19 H19B 109.476 no . . . C16 C19 H19C 109.474 no . . . H19A C19 H19B 109.466 no . . . H19A C19 H19C 109.468 no . . . H19B C19 H19C 109.474 no . . . C16 C20 H20A 109.478 no . . . C16 C20 H20B 109.468 no . . . C16 C20 H20C 109.476 no . . . H20A C20 H20B 109.462 no . . . H20A C20 H20C 109.473 no . . . H20B C20 H20C 109.471 no . . . Fe1 C71 H71 129.358 no . . . C6 C71 H71 127.458 no . . . C7 C71 H71 156.667 no . . . C81 C71 H71 127.650 no . . . H7 C71 H71 100.884 no . . . Fe1 C81 H81 128.874 no . . . C7 C81 H81 155.593 no . . . C8 C81 H81 131.281 no . . . C71 C81 H81 122.438 no . . . C91 C81 H81 123.398 no . . . H7 C81 H81 91.872 no . . . H8 C81 H81 90.363 no . . . Fe1 C91 H91 126.2(15) no . . . C7 C91 H91 163.1(18) no . . . C9 C91 H91 89.5(16) no . . . C81 C91 H91 133.1(15) no . . . C101 C91 H91 131.9(17) no . . . H8 C91 H91 70.793 no . . . Fe1 C101 H101 124.339 no . . . C6 C101 H101 120.462 no . . . C7 C101 H101 170.088 no . . . C8 C101 H101 139.032 no . . . C9 C101 H101 74.510 no . . . C10 C101 H101 45.195 no . . . C91 C101 H101 123.327 no . . . O1 C11 H11A 117.760 no . . . O1 C11 H11B 105.432 no . . . C6 C11 H11A 114.811 no . . . C6 C11 H11B 102.317 no . . . C111 C11 H11A 157.130 no . . . C111 C11 H11B 48.541 no . . . H11A C11 H11B 109.323 no . . . H11A C11 H11C 103.421 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 Fe1 C2 C1 0.0(3) no . . . . C1 Fe1 C2 C3 119.8(5) no . . . . C2 Fe1 C1 C2 0.0(3) no . . . . C2 Fe1 C1 C5 -117.8(5) no . . . . C1 Fe1 C3 C2 -37.2(3) no . . . . C1 Fe1 C3 C4 81.2(3) no . . . . C3 Fe1 C1 C2 37.0(3) no . . . . C3 Fe1 C1 C5 -80.7(3) no . . . . C1 Fe1 C4 C3 -81.8(3) no . . . . C1 Fe1 C4 C5 37.7(3) no . . . . C4 Fe1 C1 C2 79.6(3) no . . . . C4 Fe1 C1 C5 -38.1(3) no . . . . C1 Fe1 C5 C1 0.0(3) no . . . . C1 Fe1 C5 C4 -118.5(5) no . . . . C5 Fe1 C1 C2 117.8(5) no . . . . C5 Fe1 C1 C5 0.0(3) no . . . . C1 Fe1 C6 C7 129.6(3) no . . . . C1 Fe1 C6 C10 -120.7(3) no . . . . C1 Fe1 C6 C111 -29.4(4) no . . . . C1 Fe1 C6 C71 87.9(3) no . . . . C1 Fe1 C6 C101 -151.7(3) no . . . . C1 Fe1 C6 C11 8.5(4) no . . . . C6 Fe1 C1 C2 -134.56(19) no . . . . C6 Fe1 C1 C5 107.7(3) no . . . . C1 Fe1 C7 C6 -74.1(8) no . . . . C1 Fe1 C7 C8 167.1(4) no . . . . C1 Fe1 C7 C71 -4.2(13) no . . . . C1 Fe1 C7 C81 97.6(12) no . . . . C1 Fe1 C7 C91 170.2(3) no . . . . C1 Fe1 C7 C101 -128.6(5) no . . . . C7 Fe1 C1 C2 -90.6(7) no . . . . C7 Fe1 C1 C5 151.6(6) no . . . . C1 Fe1 C9 C8 168.6(6) no . . . . C1 Fe1 C9 C10 58.0(13) no . . . . C1 Fe1 C9 C91 -177.8(5) no . . . . C1 Fe1 C9 C101 92.7(12) no . . . . C9 Fe1 C1 C2 141.9(10) no . . . . C9 Fe1 C1 C5 24.1(11) no . . . . C1 Fe1 C10 C6 81.1(7) no . . . . C1 Fe1 C10 C9 -153.0(4) no . . . . C1 Fe1 C10 C101 150.4(10) no . . . . C10 Fe1 C1 C2 -179.3(5) no . . . . C10 Fe1 C1 C5 62.9(6) no . . . . C1 Fe1 C71 C6 -104.9(4) no . . . . C1 Fe1 C71 C7 176.8(5) no . . . . C1 Fe1 C71 C81 137.5(4) no . . . . C71 Fe1 C1 C2 -92.6(3) no . . . . C71 Fe1 C1 C5 149.7(3) no . . . . C1 Fe1 C81 C7 -103.6(8) no . . . . C1 Fe1 C81 C8 -176.5(4) no . . . . C1 Fe1 C81 C71 -58.7(7) no . . . . C1 Fe1 C81 C91 174.4(3) no . . . . C81 Fe1 C1 C2 -58.4(5) no . . . . C81 Fe1 C1 C5 -176.2(5) no . . . . C1 Fe1 C101 C6 46.1(10) no . . . . C1 Fe1 C101 C7 107.8(6) no . . . . C1 Fe1 C101 C8 155.3(4) no . . . . C1 Fe1 C101 C9 -135.0(6) no . . . . C1 Fe1 C101 C10 -40.8(15) no . . . . C1 Fe1 C101 C91 171.8(3) no . . . . C101 Fe1 C1 C2 -163.3(7) no . . . . C101 Fe1 C1 C5 79.0(7) no . . . . C2 Fe1 C3 C2 0.0(3) no . . . . C2 Fe1 C3 C4 118.5(5) no . . . . C3 Fe1 C2 C1 -119.8(5) no . . . . C3 Fe1 C2 C3 0.0(3) no . . . . C2 Fe1 C4 C3 -38.0(3) no . . . . C2 Fe1 C4 C5 81.4(4) no . . . . C4 Fe1 C2 C1 -82.4(3) no . . . . C4 Fe1 C2 C3 37.4(3) no . . . . C2 Fe1 C5 C1 38.3(3) no . . . . C2 Fe1 C5 C4 -80.2(3) no . . . . C5 Fe1 C2 C1 -38.2(3) no . . . . C5 Fe1 C2 C3 81.6(3) no . . . . C2 Fe1 C6 C7 90.4(4) no . . . . C2 Fe1 C6 C10 -160.0(3) no . . . . C2 Fe1 C6 C111 -68.7(4) no . . . . C2 Fe1 C6 C71 48.7(4) no . . . . C2 Fe1 C6 C101 169.0(3) no . . . . C2 Fe1 C6 C11 -30.7(5) no . . . . C6 Fe1 C2 C1 67.1(4) no . . . . C6 Fe1 C2 C3 -173.09(16) no . . . . C2 Fe1 C7 C6 -122.5(5) no . . . . C2 Fe1 C7 C8 118.7(7) no . . . . C2 Fe1 C7 C71 -52.6(11) no . . . . C2 Fe1 C7 C81 49.1(13) no . . . . C2 Fe1 C7 C91 121.7(5) no . . . . C2 Fe1 C7 C101 -177.0(3) no . . . . C7 Fe1 C2 C1 119.1(6) no . . . . C7 Fe1 C2 C3 -121.1(6) no . . . . C2 Fe1 C8 C7 -85.8(16) no . . . . C2 Fe1 C8 C9 146.9(6) no . . . . C2 Fe1 C8 C81 -41.2(19) no . . . . C2 Fe1 C8 C101 -167.6(4) no . . . . C8 Fe1 C2 C1 159.7(11) no . . . . C8 Fe1 C2 C3 -80.6(11) no . . . . C2 Fe1 C9 C8 -84.4(12) no . . . . C2 Fe1 C9 C10 165.0(6) no . . . . C2 Fe1 C9 C91 -70.8(13) no . . . . C2 Fe1 C9 C101 -160.3(6) no . . . . C9 Fe1 C2 C1 -139.5(11) no . . . . C9 Fe1 C2 C3 -19.8(12) no . . . . C2 Fe1 C71 C6 -146.1(3) no . . . . C2 Fe1 C71 C7 135.6(5) no . . . . C2 Fe1 C71 C81 96.3(4) no . . . . C71 Fe1 C2 C1 97.1(3) no . . . . C71 Fe1 C2 C3 -143.1(3) no . . . . C2 Fe1 C81 C7 -138.0(7) no . . . . C2 Fe1 C81 C8 149.1(5) no . . . . C2 Fe1 C81 C71 -93.0(5) no . . . . C2 Fe1 C81 C91 140.0(4) no . . . . C81 Fe1 C2 C1 137.8(4) no . . . . C81 Fe1 C2 C3 -102.4(4) no . . . . C2 Fe1 C91 C7 -93.5(7) no . . . . C2 Fe1 C91 C9 147.6(5) no . . . . C2 Fe1 C91 C81 -58.4(9) no . . . . C2 Fe1 C91 C101 -165.7(3) no . . . . C91 Fe1 C2 C1 174.7(8) no . . . . C91 Fe1 C2 C3 -65.5(8) no . . . . C3 Fe1 C4 C3 0.0(3) no . . . . C3 Fe1 C4 C5 119.4(5) no . . . . C4 Fe1 C3 C2 -118.5(5) no . . . . C4 Fe1 C3 C4 0.0(3) no . . . . C3 Fe1 C5 C1 81.8(3) no . . . . C3 Fe1 C5 C4 -36.7(3) no . . . . C5 Fe1 C3 C2 -80.7(3) no . . . . C5 Fe1 C3 C4 37.8(3) no . . . . C3 Fe1 C7 C6 -170.6(3) no . . . . C3 Fe1 C7 C8 70.6(9) no . . . . C3 Fe1 C7 C71 -100.8(9) no . . . . C3 Fe1 C7 C81 1.0(16) no . . . . C3 Fe1 C7 C91 73.6(8) no . . . . C3 Fe1 C7 C101 134.8(4) no . . . . C7 Fe1 C3 C2 88.8(7) no . . . . C7 Fe1 C3 C4 -152.7(7) no . . . . C3 Fe1 C8 C7 -130.0(11) no . . . . C3 Fe1 C8 C9 102.6(10) no . . . . C3 Fe1 C8 C81 -85.4(14) no . . . . C3 Fe1 C8 C101 148.2(6) no . . . . C8 Fe1 C3 C2 124.5(10) no . . . . C8 Fe1 C3 C4 -117.0(10) no . . . . C3 Fe1 C9 C8 -98.5(5) no . . . . C3 Fe1 C9 C10 151.0(5) no . . . . C3 Fe1 C9 C91 -84.9(7) no . . . . C3 Fe1 C9 C101 -174.3(6) no . . . . C9 Fe1 C3 C2 171.0(5) no . . . . C9 Fe1 C3 C4 -70.6(5) no . . . . C3 Fe1 C10 C6 -176.8(4) no . . . . C3 Fe1 C10 C9 -50.9(12) no . . . . C3 Fe1 C10 C101 -107.5(11) no . . . . C10 Fe1 C3 C2 -157.5(9) no . . . . C10 Fe1 C3 C4 -39.0(10) no . . . . C3 Fe1 C71 C6 -177.0(3) no . . . . C3 Fe1 C71 C7 104.6(6) no . . . . C3 Fe1 C71 C81 65.4(5) no . . . . C71 Fe1 C3 C2 51.6(5) no . . . . C71 Fe1 C3 C4 170.0(3) no . . . . C3 Fe1 C81 C7 -179.2(6) no . . . . C3 Fe1 C81 C8 107.9(5) no . . . . C3 Fe1 C81 C71 -134.3(4) no . . . . C3 Fe1 C81 C91 98.8(4) no . . . . C81 Fe1 C3 C2 89.2(4) no . . . . C81 Fe1 C3 C4 -152.3(4) no . . . . C3 Fe1 C91 C7 -131.6(4) no . . . . C3 Fe1 C91 C9 109.5(7) no . . . . C3 Fe1 C91 C81 -96.6(6) no . . . . C3 Fe1 C91 C101 156.2(5) no . . . . C91 Fe1 C3 C2 135.1(6) no . . . . C91 Fe1 C3 C4 -106.5(6) no . . . . C3 Fe1 C101 C6 -169.7(4) no . . . . C3 Fe1 C101 C7 -107.9(7) no . . . . C3 Fe1 C101 C8 -60.4(10) no . . . . C3 Fe1 C101 C9 9.3(13) no . . . . C3 Fe1 C101 C10 103.5(11) no . . . . C3 Fe1 C101 C91 -44.0(10) no . . . . C101 Fe1 C3 C2 165.7(7) no . . . . C101 Fe1 C3 C4 -75.8(8) no . . . . C4 Fe1 C5 C1 118.5(5) no . . . . C4 Fe1 C5 C4 0.0(4) no . . . . C5 Fe1 C4 C3 -119.4(5) no . . . . C5 Fe1 C4 C5 0.0(3) no . . . . C4 Fe1 C6 C7 -151.2(4) no . . . . C4 Fe1 C6 C10 -41.5(5) no . . . . C4 Fe1 C6 C111 49.8(5) no . . . . C4 Fe1 C6 C71 167.1(4) no . . . . C4 Fe1 C6 C101 -72.5(4) no . . . . C4 Fe1 C6 C11 87.8(5) no . . . . C6 Fe1 C4 C3 -173.8(3) no . . . . C6 Fe1 C4 C5 -54.4(5) no . . . . C4 Fe1 C7 C6 132.8(11) no . . . . C4 Fe1 C7 C8 14.0(19) no . . . . C4 Fe1 C7 C71 -157.4(9) no . . . . C4 Fe1 C7 C81 -56(2) no . . . . C4 Fe1 C7 C91 17.0(17) no . . . . C4 Fe1 C7 C101 78.2(15) no . . . . C7 Fe1 C4 C3 76.6(14) no . . . . C7 Fe1 C4 C5 -163.9(13) no . . . . C4 Fe1 C8 C7 -174.1(8) no . . . . C4 Fe1 C8 C9 58.6(15) no . . . . C4 Fe1 C8 C81 -129.5(10) no . . . . C4 Fe1 C8 C101 104.1(10) no . . . . C8 Fe1 C4 C3 86.3(12) no . . . . C8 Fe1 C4 C5 -154.3(11) no . . . . C4 Fe1 C9 C8 -135.6(5) no . . . . C4 Fe1 C9 C10 113.8(6) no . . . . C4 Fe1 C9 C91 -122.0(6) no . . . . C4 Fe1 C9 C101 148.5(7) no . . . . C9 Fe1 C4 C3 121.3(5) no . . . . C9 Fe1 C4 C5 -119.3(5) no . . . . C4 Fe1 C10 C6 157.9(4) no . . . . C4 Fe1 C10 C9 -76.2(7) no . . . . C4 Fe1 C10 C101 -132.8(11) no . . . . C10 Fe1 C4 C3 157.7(6) no . . . . C10 Fe1 C4 C5 -82.8(6) no . . . . C4 Fe1 C81 C7 153.2(5) no . . . . C4 Fe1 C81 C8 80.3(8) no . . . . C4 Fe1 C81 C71 -161.9(4) no . . . . C4 Fe1 C81 C91 71.2(7) no . . . . C81 Fe1 C4 C3 44.2(7) no . . . . C81 Fe1 C4 C5 163.6(5) no . . . . C4 Fe1 C91 C7 -173.6(4) no . . . . C4 Fe1 C91 C9 67.5(9) no . . . . C4 Fe1 C91 C81 -138.6(5) no . . . . C4 Fe1 C91 C101 114.2(6) no . . . . C91 Fe1 C4 C3 89.9(6) no . . . . C91 Fe1 C4 C5 -150.6(5) no . . . . C4 Fe1 C101 C6 142.5(4) no . . . . C4 Fe1 C101 C7 -155.8(3) no . . . . C4 Fe1 C101 C8 -108.3(5) no . . . . C4 Fe1 C101 C9 -38.6(9) no . . . . C4 Fe1 C101 C10 55.6(13) no . . . . C4 Fe1 C101 C91 -91.8(6) no . . . . C101 Fe1 C4 C3 139.9(5) no . . . . C101 Fe1 C4 C5 -100.7(5) no . . . . C5 Fe1 C6 C7 172.7(2) no . . . . C5 Fe1 C6 C10 -77.6(3) no . . . . C5 Fe1 C6 C111 13.7(4) no . . . . C5 Fe1 C6 C71 131.0(3) no . . . . C5 Fe1 C6 C101 -108.6(3) no . . . . C5 Fe1 C6 C11 51.7(4) no . . . . C6 Fe1 C5 C1 -90.2(3) no . . . . C6 Fe1 C5 C4 151.33(18) no . . . . C5 Fe1 C7 C6 -18.0(18) no . . . . C5 Fe1 C7 C8 -136.8(10) no . . . . C5 Fe1 C7 C71 51.9(18) no . . . . C5 Fe1 C7 C81 153.7(7) no . . . . C5 Fe1 C7 C91 -133.7(11) no . . . . C5 Fe1 C7 C101 -72.5(15) no . . . . C7 Fe1 C5 C1 -76.6(14) no . . . . C7 Fe1 C5 C4 164.9(13) no . . . . C5 Fe1 C8 C7 140.1(13) no . . . . C5 Fe1 C8 C9 13(3) no . . . . C5 Fe1 C8 C81 -175.3(9) no . . . . C5 Fe1 C8 C101 58(3) no . . . . C8 Fe1 C5 C1 -178(3) no . . . . C8 Fe1 C5 C4 64(3) no . . . . C5 Fe1 C9 C8 -174.5(4) no . . . . C5 Fe1 C9 C10 74.9(7) no . . . . C5 Fe1 C9 C91 -160.9(5) no . . . . C5 Fe1 C9 C101 109.6(7) no . . . . C9 Fe1 C5 C1 -168.6(5) no . . . . C9 Fe1 C5 C4 72.9(5) no . . . . C5 Fe1 C10 C6 116.8(5) no . . . . C5 Fe1 C10 C9 -117.3(6) no . . . . C5 Fe1 C10 C101 -173.9(11) no . . . . C10 Fe1 C5 C1 -132.0(5) no . . . . C10 Fe1 C5 C4 109.5(5) no . . . . C5 Fe1 C71 C6 -77.0(5) no . . . . C5 Fe1 C71 C7 -155.3(4) no . . . . C5 Fe1 C71 C81 165.4(3) no . . . . C71 Fe1 C5 C1 -45.1(5) no . . . . C71 Fe1 C5 C4 -163.6(4) no . . . . C5 Fe1 C91 C7 151.2(5) no . . . . C5 Fe1 C91 C9 32.3(14) no . . . . C5 Fe1 C91 C81 -173.7(4) no . . . . C5 Fe1 C91 C101 79.0(11) no . . . . C91 Fe1 C5 C1 172.2(8) no . . . . C91 Fe1 C5 C4 53.6(9) no . . . . C5 Fe1 C101 C6 93.9(6) no . . . . C5 Fe1 C101 C7 155.7(3) no . . . . C5 Fe1 C101 C8 -156.9(3) no . . . . C5 Fe1 C101 C9 -87.2(8) no . . . . C5 Fe1 C101 C10 7.0(13) no . . . . C5 Fe1 C101 C91 -140.4(4) no . . . . C101 Fe1 C5 C1 -134.5(5) no . . . . C101 Fe1 C5 C4 107.0(5) no . . . . C6 Fe1 C7 C6 0.00(16) no . . . . C6 Fe1 C7 C8 -118.8(10) no . . . . C6 Fe1 C7 C71 69.9(9) no . . . . C6 Fe1 C7 C81 171.7(16) no . . . . C6 Fe1 C7 C91 -115.8(8) no . . . . C6 Fe1 C7 C101 -54.5(5) no . . . . C7 Fe1 C6 C7 0.0(7) no . . . . C7 Fe1 C6 C10 109.7(8) no . . . . C7 Fe1 C6 C111 -159.0(8) no . . . . C7 Fe1 C6 C71 -41.7(7) no . . . . C7 Fe1 C6 C101 78.7(8) no . . . . C7 Fe1 C6 C11 -121.1(8) no . . . . C6 Fe1 C8 C7 41.0(11) no . . . . C6 Fe1 C8 C9 -86.4(11) no . . . . C6 Fe1 C8 C81 85.6(13) no . . . . C6 Fe1 C8 C101 -40.8(7) no . . . . C8 Fe1 C6 C7 -32.9(10) no . . . . C8 Fe1 C6 C10 76.7(10) no . . . . C8 Fe1 C6 C111 168.0(10) no . . . . C8 Fe1 C6 C71 -74.7(10) no . . . . C8 Fe1 C6 C101 45.7(10) no . . . . C8 Fe1 C6 C11 -154.0(10) no . . . . C6 Fe1 C9 C8 75.2(5) no . . . . C6 Fe1 C9 C10 -35.4(5) no . . . . C6 Fe1 C9 C91 88.8(7) no . . . . C6 Fe1 C9 C101 -0.7(6) no . . . . C9 Fe1 C6 C7 -78.1(5) no . . . . C9 Fe1 C6 C10 31.6(5) no . . . . C9 Fe1 C6 C111 122.9(5) no . . . . C9 Fe1 C6 C71 -119.8(5) no . . . . C9 Fe1 C6 C101 0.6(5) no . . . . C9 Fe1 C6 C11 160.8(5) no . . . . C6 Fe1 C10 C6 0.00(16) no . . . . C6 Fe1 C10 C9 125.9(10) no . . . . C6 Fe1 C10 C101 69.3(10) no . . . . C10 Fe1 C6 C7 -109.7(8) no . . . . C10 Fe1 C6 C10 0.0(7) no . . . . C10 Fe1 C6 C111 91.3(8) no . . . . C10 Fe1 C6 C71 -151.4(8) no . . . . C10 Fe1 C6 C101 -31.0(7) no . . . . C10 Fe1 C6 C11 129.3(8) no . . . . C6 Fe1 C71 C6 0.00(17) no . . . . C6 Fe1 C71 C7 -78.3(6) no . . . . C6 Fe1 C71 C81 -117.5(5) no . . . . C71 Fe1 C6 C7 41.7(4) no . . . . C71 Fe1 C6 C10 151.4(5) no . . . . C71 Fe1 C6 C111 -117.3(5) no . . . . C71 Fe1 C6 C71 0.0(4) no . . . . C71 Fe1 C6 C101 120.4(4) no . . . . C71 Fe1 C6 C11 -79.3(5) no . . . . C6 Fe1 C81 C7 -6.1(6) no . . . . C6 Fe1 C81 C8 -79.0(5) no . . . . C6 Fe1 C81 C71 38.8(4) no . . . . C6 Fe1 C81 C91 -88.1(4) no . . . . C81 Fe1 C6 C7 3.7(4) no . . . . C81 Fe1 C6 C10 113.4(4) no . . . . C81 Fe1 C6 C111 -155.3(5) no . . . . C81 Fe1 C6 C71 -38.0(4) no . . . . C81 Fe1 C6 C101 82.4(4) no . . . . C81 Fe1 C6 C11 -117.3(5) no . . . . C6 Fe1 C91 C7 39.9(4) no . . . . C6 Fe1 C91 C9 -79.0(7) no . . . . C6 Fe1 C91 C81 74.9(5) no . . . . C6 Fe1 C91 C101 -32.3(5) no . . . . C91 Fe1 C6 C7 -42.3(6) no . . . . C91 Fe1 C6 C10 67.3(6) no . . . . C91 Fe1 C6 C111 158.6(6) no . . . . C91 Fe1 C6 C71 -84.1(6) no . . . . C91 Fe1 C6 C101 36.3(6) no . . . . C91 Fe1 C6 C11 -163.4(6) no . . . . C6 Fe1 C101 C6 0.00(16) no . . . . C6 Fe1 C101 C7 61.8(5) no . . . . C6 Fe1 C101 C8 109.2(8) no . . . . C6 Fe1 C101 C9 178.9(12) no . . . . C6 Fe1 C101 C10 -86.8(12) no . . . . C6 Fe1 C101 C91 125.7(8) no . . . . C101 Fe1 C6 C7 -78.7(7) no . . . . C101 Fe1 C6 C10 31.0(6) no . . . . C101 Fe1 C6 C111 122.3(7) no . . . . C101 Fe1 C6 C71 -120.4(7) no . . . . C101 Fe1 C6 C101 0.0(6) no . . . . C101 Fe1 C6 C11 160.3(7) no . . . . C7 Fe1 C8 C7 0.0(8) no . . . . C7 Fe1 C8 C9 -127(3) no . . . . C7 Fe1 C8 C81 44.6(12) no . . . . C7 Fe1 C8 C101 -81.8(17) no . . . . C8 Fe1 C7 C6 118.8(19) no . . . . C8 Fe1 C7 C8 0.0(16) no . . . . C8 Fe1 C7 C71 -171(3) no . . . . C8 Fe1 C7 C81 -69.5(19) no . . . . C8 Fe1 C7 C91 3.0(16) no . . . . C8 Fe1 C7 C101 64.3(17) no . . . . C7 Fe1 C9 C8 29.0(6) no . . . . C7 Fe1 C9 C10 -81.6(8) no . . . . C7 Fe1 C9 C91 42.6(7) no . . . . C7 Fe1 C9 C101 -46.8(8) no . . . . C9 Fe1 C7 C6 83.8(7) no . . . . C9 Fe1 C7 C8 -35.0(7) no . . . . C9 Fe1 C7 C71 153.7(11) no . . . . C9 Fe1 C7 C81 -104.5(13) no . . . . C9 Fe1 C7 C91 -32.0(6) no . . . . C9 Fe1 C7 C101 29.3(5) no . . . . C7 Fe1 C10 C6 -44.0(7) no . . . . C7 Fe1 C10 C9 81.9(8) no . . . . C7 Fe1 C10 C101 25.3(11) no . . . . C10 Fe1 C7 C6 43.3(7) no . . . . C10 Fe1 C7 C8 -75.5(8) no . . . . C10 Fe1 C7 C71 113.1(11) no . . . . C10 Fe1 C7 C81 -145.1(14) no . . . . C10 Fe1 C7 C91 -72.5(7) no . . . . C10 Fe1 C7 C101 -11.3(6) no . . . . C7 Fe1 C71 C6 78.3(11) no . . . . C7 Fe1 C71 C7 0.0(10) no . . . . C7 Fe1 C71 C81 -39.2(10) no . . . . C71 Fe1 C7 C6 -69.9(10) no . . . . C71 Fe1 C7 C8 171.3(16) no . . . . C71 Fe1 C7 C71 0.0(6) no . . . . C71 Fe1 C7 C81 101.8(16) no . . . . C71 Fe1 C7 C91 174.4(14) no . . . . C71 Fe1 C7 C101 -124.4(12) no . . . . C7 Fe1 C81 C7 0.0(12) no . . . . C7 Fe1 C81 C8 -72.9(14) no . . . . C7 Fe1 C81 C71 44.9(13) no . . . . C7 Fe1 C81 C91 -82.0(14) no . . . . C81 Fe1 C7 C6 -171.7(18) no . . . . C81 Fe1 C7 C8 69.5(13) no . . . . C81 Fe1 C7 C71 -101.8(17) no . . . . C81 Fe1 C7 C81 0.0(8) no . . . . C81 Fe1 C7 C91 72.6(13) no . . . . C81 Fe1 C7 C101 133.8(16) no . . . . C7 Fe1 C91 C7 0.0(6) no . . . . C7 Fe1 C91 C9 -118.9(12) no . . . . C7 Fe1 C91 C81 35.0(7) no . . . . C7 Fe1 C91 C101 -72.2(9) no . . . . C91 Fe1 C7 C6 115.8(10) no . . . . C91 Fe1 C7 C8 -3.0(7) no . . . . C91 Fe1 C7 C71 -174.4(14) no . . . . C91 Fe1 C7 C81 -72.6(12) no . . . . C91 Fe1 C7 C91 0.0(6) no . . . . C91 Fe1 C7 C101 61.2(8) no . . . . C7 Fe1 C101 C6 -61.8(8) no . . . . C7 Fe1 C101 C7 0.0(7) no . . . . C7 Fe1 C101 C8 47.5(7) no . . . . C7 Fe1 C101 C9 117.2(11) no . . . . C7 Fe1 C101 C10 -148.6(15) no . . . . C7 Fe1 C101 C91 63.9(8) no . . . . C101 Fe1 C7 C6 54.5(7) no . . . . C101 Fe1 C7 C8 -64.3(8) no . . . . C101 Fe1 C7 C71 124.4(12) no . . . . C101 Fe1 C7 C81 -133.8(15) no . . . . C101 Fe1 C7 C91 -61.2(7) no . . . . C101 Fe1 C7 C101 0.0(5) no . . . . C8 Fe1 C9 C8 0.0(13) no . . . . C8 Fe1 C9 C10 -110.6(15) no . . . . C8 Fe1 C9 C91 13.6(13) no . . . . C8 Fe1 C9 C101 -75.9(15) no . . . . C9 Fe1 C8 C7 127(3) no . . . . C9 Fe1 C8 C9 0.0(6) no . . . . C9 Fe1 C8 C81 172(3) no . . . . C9 Fe1 C8 C101 45.6(10) no . . . . C8 Fe1 C10 C6 -81.6(11) no . . . . C8 Fe1 C10 C9 44.3(10) no . . . . C8 Fe1 C10 C101 -12.3(13) no . . . . C10 Fe1 C8 C7 88.0(15) no . . . . C10 Fe1 C8 C9 -39.4(9) no . . . . C10 Fe1 C8 C81 132.5(17) no . . . . C10 Fe1 C8 C101 6.2(7) no . . . . C8 Fe1 C71 C6 83.9(11) no . . . . C8 Fe1 C71 C7 5.5(11) no . . . . C8 Fe1 C71 C81 -33.7(11) no . . . . C71 Fe1 C8 C7 -4.5(9) no . . . . C71 Fe1 C8 C9 -131.9(14) no . . . . C71 Fe1 C8 C81 40.0(10) no . . . . C71 Fe1 C8 C101 -86.4(10) no . . . . C8 Fe1 C81 C7 72.9(17) no . . . . C8 Fe1 C81 C8 0.0(16) no . . . . C8 Fe1 C81 C71 117.8(18) no . . . . C8 Fe1 C81 C91 -9.1(16) no . . . . C81 Fe1 C8 C7 -44.6(11) no . . . . C81 Fe1 C8 C9 -172(3) no . . . . C81 Fe1 C8 C81 0.0(6) no . . . . C81 Fe1 C8 C101 -126(2) no . . . . C8 Fe1 C101 C6 -109.2(14) no . . . . C8 Fe1 C101 C7 -47.5(12) no . . . . C8 Fe1 C101 C8 0.0(12) no . . . . C8 Fe1 C101 C9 69.7(14) no . . . . C8 Fe1 C101 C10 163.9(19) no . . . . C8 Fe1 C101 C91 16.5(12) no . . . . C101 Fe1 C8 C7 81.8(16) no . . . . C101 Fe1 C8 C9 -45.6(10) no . . . . C101 Fe1 C8 C81 126(2) no . . . . C101 Fe1 C8 C101 0.0(6) no . . . . C9 Fe1 C10 C6 -125.9(12) no . . . . C9 Fe1 C10 C9 0.0(7) no . . . . C9 Fe1 C10 C101 -56.6(13) no . . . . C10 Fe1 C9 C8 110.6(11) no . . . . C10 Fe1 C9 C10 0.0(7) no . . . . C10 Fe1 C9 C91 124.2(12) no . . . . C10 Fe1 C9 C101 34.7(8) no . . . . C9 Fe1 C71 C6 54.2(5) no . . . . C9 Fe1 C71 C7 -24.1(7) no . . . . C9 Fe1 C71 C81 -63.3(5) no . . . . C71 Fe1 C9 C8 40.8(6) no . . . . C71 Fe1 C9 C10 -69.8(6) no . . . . C71 Fe1 C9 C91 54.4(7) no . . . . C71 Fe1 C9 C101 -35.0(8) no . . . . C9 Fe1 C81 C7 67.3(8) no . . . . C9 Fe1 C81 C8 -5.5(6) no . . . . C9 Fe1 C81 C71 112.3(6) no . . . . C9 Fe1 C81 C91 -14.7(5) no . . . . C81 Fe1 C9 C8 4.6(5) no . . . . C81 Fe1 C9 C10 -106.0(7) no . . . . C81 Fe1 C9 C91 18.2(6) no . . . . C81 Fe1 C9 C101 -71.3(8) no . . . . C9 Fe1 C91 C7 118.9(13) no . . . . C9 Fe1 C91 C9 0.0(8) no . . . . C9 Fe1 C91 C81 153.9(14) no . . . . C9 Fe1 C91 C101 46.7(9) no . . . . C91 Fe1 C9 C8 -13.6(9) no . . . . C91 Fe1 C9 C10 -124.2(14) no . . . . C91 Fe1 C9 C91 0.0(9) no . . . . C91 Fe1 C9 C101 -89.5(13) no . . . . C9 Fe1 C101 C6 -178.9(14) no . . . . C9 Fe1 C101 C7 -117.2(12) no . . . . C9 Fe1 C101 C8 -69.7(10) no . . . . C9 Fe1 C101 C9 0.0(8) no . . . . C9 Fe1 C101 C10 94.2(16) no . . . . C9 Fe1 C101 C91 -53.2(10) no . . . . C101 Fe1 C9 C8 75.9(11) no . . . . C101 Fe1 C9 C10 -34.7(9) no . . . . C101 Fe1 C9 C91 89.5(12) no . . . . C101 Fe1 C9 C101 0.0(8) no . . . . C10 Fe1 C71 C6 19.0(6) no . . . . C10 Fe1 C71 C7 -59.3(7) no . . . . C10 Fe1 C71 C81 -98.5(6) no . . . . C71 Fe1 C10 C6 -18.5(5) no . . . . C71 Fe1 C10 C9 107.4(6) no . . . . C71 Fe1 C10 C101 50.8(11) no . . . . C10 Fe1 C81 C7 31.8(8) no . . . . C10 Fe1 C81 C8 -41.1(7) no . . . . C10 Fe1 C81 C71 76.7(6) no . . . . C10 Fe1 C81 C91 -50.2(6) no . . . . C81 Fe1 C10 C6 -57.7(6) no . . . . C81 Fe1 C10 C9 68.2(6) no . . . . C81 Fe1 C10 C101 11.6(12) no . . . . C10 Fe1 C91 C7 84.4(7) no . . . . C10 Fe1 C91 C9 -34.6(7) no . . . . C10 Fe1 C91 C81 119.4(8) no . . . . C10 Fe1 C91 C101 12.2(6) no . . . . C91 Fe1 C10 C6 -94.4(9) no . . . . C91 Fe1 C10 C9 31.5(7) no . . . . C91 Fe1 C10 C101 -25.1(12) no . . . . C10 Fe1 C101 C6 86.8(17) no . . . . C10 Fe1 C101 C7 148.6(18) no . . . . C10 Fe1 C101 C8 -163.9(19) no . . . . C10 Fe1 C101 C9 -94.2(18) no . . . . C10 Fe1 C101 C10 0.0(12) no . . . . C10 Fe1 C101 C91 -147.5(19) no . . . . C101 Fe1 C10 C6 -69.3(15) no . . . . C101 Fe1 C10 C9 56.6(16) no . . . . C101 Fe1 C10 C101 0.0(12) no . . . . C71 Fe1 C81 C7 -44.9(6) no . . . . C71 Fe1 C81 C8 -117.8(9) no . . . . C71 Fe1 C81 C71 -0.0(4) no . . . . C71 Fe1 C81 C91 -126.9(8) no . . . . C81 Fe1 C71 C6 117.5(7) no . . . . C81 Fe1 C71 C7 39.2(6) no . . . . C81 Fe1 C71 C81 -0.0(6) no . . . . C71 Fe1 C91 C7 -2.7(4) no . . . . C71 Fe1 C91 C9 -121.6(9) no . . . . C71 Fe1 C91 C81 32.3(5) no . . . . C71 Fe1 C91 C101 -74.9(6) no . . . . C91 Fe1 C71 C6 82.5(6) no . . . . C91 Fe1 C71 C7 4.2(6) no . . . . C91 Fe1 C71 C81 -35.0(5) no . . . . C71 Fe1 C101 C6 -37.4(5) no . . . . C71 Fe1 C101 C7 24.3(4) no . . . . C71 Fe1 C101 C8 71.8(5) no . . . . C71 Fe1 C101 C9 141.5(8) no . . . . C71 Fe1 C101 C10 -124.3(12) no . . . . C71 Fe1 C101 C91 88.3(5) no . . . . C101 Fe1 C71 C6 35.9(5) no . . . . C101 Fe1 C71 C7 -42.4(6) no . . . . C101 Fe1 C71 C81 -81.7(5) no . . . . C81 Fe1 C91 C7 -35.0(6) no . . . . C81 Fe1 C91 C9 -153.9(13) no . . . . C81 Fe1 C91 C81 0.0(5) no . . . . C81 Fe1 C91 C101 -107.2(10) no . . . . C91 Fe1 C81 C7 82.0(10) no . . . . C91 Fe1 C81 C8 9.1(7) no . . . . C91 Fe1 C81 C71 126.9(10) no . . . . C91 Fe1 C81 C91 0.0(7) no . . . . C81 Fe1 C101 C6 -80.6(6) no . . . . C81 Fe1 C101 C7 -18.8(4) no . . . . C81 Fe1 C101 C8 28.7(5) no . . . . C81 Fe1 C101 C9 98.4(8) no . . . . C81 Fe1 C101 C10 -167.4(13) no . . . . C81 Fe1 C101 C91 45.1(5) no . . . . C101 Fe1 C81 C7 36.1(7) no . . . . C101 Fe1 C81 C8 -36.8(6) no . . . . C101 Fe1 C81 C71 81.1(6) no . . . . C101 Fe1 C81 C91 -45.9(5) no . . . . C91 Fe1 C101 C6 -125.7(11) no . . . . C91 Fe1 C101 C7 -63.9(9) no . . . . C91 Fe1 C101 C8 -16.5(8) no . . . . C91 Fe1 C101 C9 53.2(9) no . . . . C91 Fe1 C101 C10 147.5(17) no . . . . C91 Fe1 C101 C91 0.0(8) no . . . . C101 Fe1 C91 C7 72.2(8) no . . . . C101 Fe1 C91 C9 -46.7(8) no . . . . C101 Fe1 C91 C81 107.2(11) no . . . . C101 Fe1 C91 C101 0.0(6) no . . . . C111 O1 C12 O2 10.0(6) no . . . . C111 O1 C12 C13 -169.7(4) no . . . . C12 O1 C111 C6 166.9(4) no . . . . C12 O1 C111 C11 -128.9(6) no . . . . C111 O1 C11 C6 73.3(12) no . . . . C111 O1 C11 C111 0.0(7) no . . . . C11 O1 C111 C6 -64.2(12) no . . . . C11 O1 C111 C11 0.0(11) no . . . . C12 O1 C11 C6 138.4(7) no . . . . C12 O1 C11 C111 65.1(12) no . . . . C11 O1 C12 O2 -19.2(9) no . . . . C11 O1 C12 C13 161.1(7) no . . . . O3 N1 C15 C13 179.2(3) no . . . . O3 N1 C15 C17 60.4(4) no . . . . O3 N1 C15 C18 -61.9(4) no . . . . O3 N1 C16 C14 -178.8(3) no . . . . O3 N1 C16 C19 -60.0(4) no . . . . O3 N1 C16 C20 63.4(4) no . . . . C15 N1 C16 C14 2.3(4) no . . . . C15 N1 C16 C19 121.1(3) no . . . . C15 N1 C16 C20 -115.4(3) no . . . . C16 N1 C15 C13 -1.9(4) no . . . . C16 N1 C15 C17 -120.7(3) no . . . . C16 N1 C15 C18 116.9(3) no . . . . Fe1 C1 C2 Fe1 0.000(13) no . . . . Fe1 C1 C2 C3 -60.3(5) no . . . . Fe1 C1 C5 Fe1 0.000(13) no . . . . Fe1 C1 C5 C4 60.3(4) no . . . . C2 C1 C5 Fe1 -60.7(5) no . . . . C2 C1 C5 C4 -0.3(7) no . . . . C5 C1 C2 Fe1 60.8(5) no . . . . C5 C1 C2 C3 0.5(7) no . . . . Fe1 C2 C3 Fe1 0.000(15) no . . . . Fe1 C2 C3 C4 -60.1(4) no . . . . C1 C2 C3 Fe1 59.5(5) no . . . . C1 C2 C3 C4 -0.5(7) no . . . . Fe1 C3 C4 Fe1 -0.000(18) no . . . . Fe1 C3 C4 C5 -59.1(4) no . . . . C2 C3 C4 Fe1 59.4(5) no . . . . C2 C3 C4 C5 0.3(7) no . . . . Fe1 C4 C5 Fe1 0.000(17) no . . . . Fe1 C4 C5 C1 -60.0(4) no . . . . C3 C4 C5 Fe1 60.0(5) no . . . . C3 C4 C5 C1 0.0(7) no . . . . Fe1 C6 C7 Fe1 0.000(17) no . . . . Fe1 C6 C7 C8 62.4(9) no . . . . Fe1 C6 C7 C71 -91.5(8) no . . . . Fe1 C6 C7 C81 -20(4) no . . . . Fe1 C6 C7 C91 63.0(7) no . . . . Fe1 C6 C7 C101 73.6(3) no . . . . Fe1 C6 C10 Fe1 0.000(17) no . . . . Fe1 C6 C10 C9 -58.1(9) no . . . . Fe1 C6 C10 C101 -79.6(10) no . . . . Fe1 C6 C111 O1 172.7(3) no . . . . Fe1 C6 C111 C11 101.2(6) no . . . . Fe1 C6 C71 Fe1 0.000(18) no . . . . Fe1 C6 C71 C7 73.3(4) no . . . . Fe1 C6 C71 C81 59.0(4) no . . . . Fe1 C6 C101 Fe1 0.000(15) no . . . . Fe1 C6 C101 C7 -71.1(3) no . . . . Fe1 C6 C101 C8 -62.6(6) no . . . . Fe1 C6 C101 C9 -3(3) no . . . . Fe1 C6 C101 C10 89.2(11) no . . . . Fe1 C6 C101 C91 -59.4(8) no . . . . Fe1 C6 C11 O1 -167.3(4) no . . . . Fe1 C6 C11 C111 -100.6(11) no . . . . C7 C6 C10 Fe1 60.7(8) no . . . . C7 C6 C10 C9 2.6(13) no . . . . C7 C6 C10 C101 -18.9(13) no . . . . C10 C6 C7 Fe1 -64.0(8) no . . . . C10 C6 C7 C8 -1.7(14) no . . . . C10 C6 C7 C71 -155.5(9) no . . . . C10 C6 C7 C81 -84(4) no . . . . C10 C6 C7 C91 -1.0(11) no . . . . C10 C6 C7 C101 9.6(7) no . . . . C7 C6 C111 O1 59(3) no . . . . C7 C6 C111 C11 -12(3) no . . . . C111 C6 C7 Fe1 123.7(19) no . . . . C111 C6 C7 C8 -173.9(13) no . . . . C111 C6 C7 C71 32(3) no . . . . C111 C6 C7 C81 103(4) no . . . . C111 C6 C7 C91 -173.3(15) no . . . . C111 C6 C7 C101 -163(2) no . . . . C7 C6 C71 Fe1 -73.3(10) no . . . . C7 C6 C71 C7 0.0(9) no . . . . C7 C6 C71 C81 -14.2(9) no . . . . C71 C6 C7 Fe1 91.5(10) no . . . . C71 C6 C7 C8 153.8(18) no . . . . C71 C6 C7 C71 0.0(5) no . . . . C71 C6 C7 C81 71(4) no . . . . C71 C6 C7 C91 154.5(15) no . . . . C71 C6 C7 C101 165.1(10) no . . . . C7 C6 C101 Fe1 71.1(7) no . . . . C7 C6 C101 C7 0.0(7) no . . . . C7 C6 C101 C8 8.5(8) no . . . . C7 C6 C101 C9 69(3) no . . . . C7 C6 C101 C10 160.3(14) no . . . . C7 C6 C101 C91 11.6(10) no . . . . C101 C6 C7 Fe1 -73.6(7) no . . . . C101 C6 C7 C8 -11.2(11) no . . . . C101 C6 C7 C71 -165.1(11) no . . . . C101 C6 C7 C81 -94(4) no . . . . C101 C6 C7 C91 -10.6(9) no . . . . C101 C6 C7 C101 0.0(6) no . . . . C7 C6 C11 O1 107.8(12) no . . . . C7 C6 C11 C111 174.5(10) no . . . . C11 C6 C7 Fe1 115.7(9) no . . . . C11 C6 C7 C8 178.0(10) no . . . . C11 C6 C7 C71 24.2(14) no . . . . C11 C6 C7 C81 95(4) no . . . . C11 C6 C7 C91 178.7(9) no . . . . C11 C6 C7 C101 -170.7(9) no . . . . C10 C6 C111 O1 -113.0(8) no . . . . C10 C6 C111 C11 175.6(8) no . . . . C111 C6 C10 Fe1 -122.1(5) no . . . . C111 C6 C10 C9 179.8(10) no . . . . C111 C6 C10 C101 158.3(10) no . . . . C10 C6 C71 Fe1 -38.7(11) no . . . . C10 C6 C71 C7 34.5(12) no . . . . C10 C6 C71 C81 20.3(12) no . . . . C71 C6 C10 Fe1 39.3(10) no . . . . C71 C6 C10 C9 -18.8(18) no . . . . C71 C6 C10 C101 -40.3(17) no . . . . C10 C6 C101 Fe1 -89.2(16) no . . . . C10 C6 C101 C7 -160.3(17) no . . . . C10 C6 C101 C8 -152(2) no . . . . C10 C6 C101 C9 -92(4) no . . . . C10 C6 C101 C10 0.0(12) no . . . . C10 C6 C101 C91 -149(2) no . . . . C101 C6 C10 Fe1 79.6(15) no . . . . C101 C6 C10 C9 21.5(12) no . . . . C101 C6 C10 C101 0.0(12) no . . . . C10 C6 C11 O1 -72.6(13) no . . . . C10 C6 C11 C111 -5.9(18) no . . . . C11 C6 C10 Fe1 -119.0(10) no . . . . C11 C6 C10 C9 -177.1(10) no . . . . C11 C6 C10 C101 161.4(11) no . . . . C111 C6 C71 Fe1 119.7(5) no . . . . C111 C6 C71 C7 -167.0(5) no . . . . C111 C6 C71 C81 178.7(5) no . . . . C71 C6 C111 O1 82.8(7) no . . . . C71 C6 C111 C11 11.3(8) no . . . . C111 C6 C101 Fe1 -116.7(7) no . . . . C111 C6 C101 C7 172.2(6) no . . . . C111 C6 C101 C8 -179.2(5) no . . . . C111 C6 C101 C9 -119(3) no . . . . C111 C6 C101 C10 -27.5(15) no . . . . C111 C6 C101 C91 -176.1(6) no . . . . C101 C6 C111 O1 -99.7(9) no . . . . C101 C6 C111 C11 -171.2(9) no . . . . C111 C6 C11 O1 -66.7(12) no . . . . C111 C6 C11 C111 0.0(6) no . . . . C11 C6 C111 O1 71.5(13) no . . . . C11 C6 C111 C11 0.0(11) no . . . . C71 C6 C101 Fe1 61.1(6) no . . . . C71 C6 C101 C7 -10.0(6) no . . . . C71 C6 C101 C8 -1.5(10) no . . . . C71 C6 C101 C9 59(3) no . . . . C71 C6 C101 C10 150.2(9) no . . . . C71 C6 C101 C91 1.6(12) no . . . . C101 C6 C71 Fe1 -58.2(7) no . . . . C101 C6 C71 C7 15.0(8) no . . . . C101 C6 C71 C81 0.8(9) no . . . . C71 C6 C11 O1 122.9(8) no . . . . C71 C6 C11 C111 -170.4(10) no . . . . C11 C6 C71 Fe1 125.6(6) no . . . . C11 C6 C71 C7 -161.2(7) no . . . . C11 C6 C71 C81 -175.4(7) no . . . . C101 C6 C11 O1 -47(3) no . . . . C101 C6 C11 C111 19(3) no . . . . C11 C6 C101 Fe1 -129(3) no . . . . C11 C6 C101 C7 160(3) no . . . . C11 C6 C101 C8 168.0(19) no . . . . C11 C6 C101 C9 -132(3) no . . . . C11 C6 C101 C10 -40(3) no . . . . C11 C6 C101 C91 171.1(18) no . . . . Fe1 C7 C8 Fe1 0.000(14) no . . . . Fe1 C7 C8 C9 62.0(19) no . . . . Fe1 C7 C8 C81 -92.2(12) no . . . . Fe1 C7 C8 C101 71.7(8) no . . . . Fe1 C7 C71 Fe1 0.000(13) no . . . . Fe1 C7 C71 C6 -71.8(5) no . . . . Fe1 C7 C71 C81 84.6(12) no . . . . Fe1 C7 C81 Fe1 0.000(16) no . . . . Fe1 C7 C81 C8 72.6(5) no . . . . Fe1 C7 C81 C71 -83.8(12) no . . . . Fe1 C7 C81 C91 71.8(4) no . . . . Fe1 C7 C91 Fe1 0.000(14) no . . . . Fe1 C7 C91 C9 62.0(11) no . . . . Fe1 C7 C91 C81 -91.5(11) no . . . . Fe1 C7 C91 C101 72.6(6) no . . . . Fe1 C7 C101 Fe1 0.000(17) no . . . . Fe1 C7 C101 C6 84.9(7) no . . . . Fe1 C7 C101 C8 -82.8(7) no . . . . Fe1 C7 C101 C9 -70.7(10) no . . . . Fe1 C7 C101 C10 54(3) no . . . . Fe1 C7 C101 C91 -82.9(5) no . . . . C6 C7 C8 Fe1 -61.7(13) no . . . . C6 C7 C8 C9 0(3) no . . . . C6 C7 C8 C81 -153.9(18) no . . . . C6 C7 C8 C101 10.0(15) no . . . . C6 C7 C71 Fe1 71.8(5) no . . . . C6 C7 C71 C6 0.00(15) no . . . . C6 C7 C71 C81 156.4(14) no . . . . C6 C7 C81 Fe1 19(4) no . . . . C6 C7 C81 C8 92(4) no . . . . C6 C7 C81 C71 -64(4) no . . . . C6 C7 C81 C91 91(4) no . . . . C6 C7 C91 Fe1 -62.8(9) no . . . . C6 C7 C91 C9 -0.8(17) no . . . . C6 C7 C91 C81 -154.4(18) no . . . . C6 C7 C91 C101 9.8(9) no . . . . C6 C7 C101 Fe1 -84.9(7) no . . . . C6 C7 C101 C6 0.00(18) no . . . . C6 C7 C101 C8 -167.8(12) no . . . . C6 C7 C101 C9 -155.6(13) no . . . . C6 C7 C101 C10 -31(2) no . . . . C6 C7 C101 C91 -167.9(10) no . . . . C8 C7 C71 Fe1 -20(5) no . . . . C8 C7 C71 C6 -92(6) no . . . . C8 C7 C71 C81 64(5) no . . . . C71 C7 C8 Fe1 21(6) no . . . . C71 C7 C8 C9 83(6) no . . . . C71 C7 C8 C81 -71(5) no . . . . C71 C7 C8 C101 93(6) no . . . . C8 C7 C81 Fe1 -72.6(15) no . . . . C8 C7 C81 C8 0.0(14) no . . . . C8 C7 C81 C71 -156(2) no . . . . C8 C7 C81 C91 -0.8(14) no . . . . C81 C7 C8 Fe1 92.2(14) no . . . . C81 C7 C8 C9 154(3) no . . . . C81 C7 C8 C81 0.0(8) no . . . . C81 C7 C8 C101 163.9(18) no . . . . C8 C7 C101 Fe1 82.8(17) no . . . . C8 C7 C101 C6 167.8(19) no . . . . C8 C7 C101 C8 0.0(16) no . . . . C8 C7 C101 C9 12.2(19) no . . . . C8 C7 C101 C10 136(3) no . . . . C8 C7 C101 C91 -0.1(16) no . . . . C101 C7 C8 Fe1 -71.7(10) no . . . . C101 C7 C8 C9 -9.7(15) no . . . . C101 C7 C8 C81 -163.9(17) no . . . . C101 C7 C8 C101 0.0(6) no . . . . C71 C7 C81 Fe1 83.8(13) no . . . . C71 C7 C81 C8 156.4(16) no . . . . C71 C7 C81 C71 0.0(5) no . . . . C71 C7 C81 C91 155.6(14) no . . . . C81 C7 C71 Fe1 -84.6(14) no . . . . C81 C7 C71 C6 -156.4(16) no . . . . C81 C7 C71 C81 0.0(8) no . . . . C71 C7 C91 Fe1 14(4) no . . . . C71 C7 C91 C9 76(4) no . . . . C71 C7 C91 C81 -78(4) no . . . . C71 C7 C91 C101 86(4) no . . . . C91 C7 C71 Fe1 -13(4) no . . . . C91 C7 C71 C6 -85(4) no . . . . C91 C7 C71 C81 72(4) no . . . . C71 C7 C101 Fe1 -69.0(14) no . . . . C71 C7 C101 C6 15.9(12) no . . . . C71 C7 C101 C8 -151.9(19) no . . . . C71 C7 C101 C9 -139.7(14) no . . . . C71 C7 C101 C10 -15(3) no . . . . C71 C7 C101 C91 -152.0(16) no . . . . C101 C7 C71 Fe1 58.7(11) no . . . . C101 C7 C71 C6 -13.1(10) no . . . . C101 C7 C71 C81 143(2) no . . . . C81 C7 C91 Fe1 91.5(13) no . . . . C81 C7 C91 C9 153.5(17) no . . . . C81 C7 C91 C81 0.0(8) no . . . . C81 C7 C91 C101 164.1(16) no . . . . C91 C7 C81 Fe1 -71.8(9) no . . . . C91 C7 C81 C8 0.8(8) no . . . . C91 C7 C81 C71 -155.6(15) no . . . . C91 C7 C81 C91 0.0(8) no . . . . C81 C7 C101 Fe1 64(2) no . . . . C81 C7 C101 C6 149(3) no . . . . C81 C7 C101 C8 -18.9(18) no . . . . C81 C7 C101 C9 -7(3) no . . . . C81 C7 C101 C10 118(3) no . . . . C81 C7 C101 C91 -19(2) no . . . . C101 C7 C81 Fe1 -55.2(16) no . . . . C101 C7 C81 C8 17.4(16) no . . . . C101 C7 C81 C71 -139(3) no . . . . C101 C7 C81 C91 16.6(17) no . . . . C91 C7 C101 Fe1 82.9(10) no . . . . C91 C7 C101 C6 167.9(13) no . . . . C91 C7 C101 C8 0.1(9) no . . . . C91 C7 C101 C9 12.3(12) no . . . . C91 C7 C101 C10 136(3) no . . . . C91 C7 C101 C91 0.0(8) no . . . . C101 C7 C91 Fe1 -72.6(8) no . . . . C101 C7 C91 C9 -10.6(10) no . . . . C101 C7 C91 C81 -164.1(15) no . . . . C101 C7 C91 C101 0.0(6) no . . . . Fe1 C8 C9 Fe1 0.000(19) no . . . . Fe1 C8 C9 C10 62.4(9) no . . . . Fe1 C8 C9 C101 74.8(8) no . . . . Fe1 C8 C81 Fe1 0.000(14) no . . . . Fe1 C8 C81 C7 -77.0(9) no . . . . Fe1 C8 C81 C71 -60.7(11) no . . . . Fe1 C8 C101 Fe1 0.000(15) no . . . . Fe1 C8 C101 C6 66.7(9) no . . . . Fe1 C8 C101 C7 77.2(11) no . . . . Fe1 C8 C101 C9 -90.5(9) no . . . . Fe1 C8 C101 C10 -35(4) no . . . . C7 C8 C9 Fe1 -61(3) no . . . . C7 C8 C9 C10 1(3) no . . . . C7 C8 C9 C101 14(3) no . . . . C7 C8 C81 Fe1 77.0(15) no . . . . C7 C8 C81 C7 0.0(12) no . . . . C7 C8 C81 C71 16.3(15) no . . . . C7 C8 C101 Fe1 -77.2(14) no . . . . C7 C8 C101 C6 -10.5(17) no . . . . C7 C8 C101 C7 0.0(9) no . . . . C7 C8 C101 C9 -167.8(19) no . . . . C7 C8 C101 C10 -112(4) no . . . . C9 C8 C81 Fe1 18(6) no . . . . C9 C8 C81 C7 -59(6) no . . . . C9 C8 C81 C71 -43(6) no . . . . C81 C8 C9 Fe1 -18(6) no . . . . C81 C8 C9 C10 44(6) no . . . . C81 C8 C9 C101 57(6) no . . . . C9 C8 C101 Fe1 90.5(12) no . . . . C9 C8 C101 C6 157.3(15) no . . . . C9 C8 C101 C7 167.8(18) no . . . . C9 C8 C101 C9 0.0(8) no . . . . C9 C8 C101 C10 56(4) no . . . . C101 C8 C9 Fe1 -74.8(11) no . . . . C101 C8 C9 C10 -12.4(10) no . . . . C101 C8 C9 C101 0.0(8) no . . . . C81 C8 C101 Fe1 -65(2) no . . . . C81 C8 C101 C6 2(3) no . . . . C81 C8 C101 C7 12.6(13) no . . . . C81 C8 C101 C9 -155(3) no . . . . C81 C8 C101 C10 -100(5) no . . . . C101 C8 C81 Fe1 59.1(18) no . . . . C101 C8 C81 C7 -17.9(18) no . . . . C101 C8 C81 C71 -2(3) no . . . . Fe1 C9 C10 Fe1 0.000(14) no . . . . Fe1 C9 C10 C6 55.0(10) no . . . . Fe1 C9 C10 C101 79.3(12) no . . . . Fe1 C9 C91 Fe1 0.000(13) no . . . . Fe1 C9 C91 C7 -54.9(9) no . . . . Fe1 C9 C91 C81 -35.3(18) no . . . . Fe1 C9 C91 C101 -68.4(7) no . . . . Fe1 C9 C101 Fe1 0.000(14) no . . . . Fe1 C9 C101 C6 2(4) no . . . . Fe1 C9 C101 C7 59.9(8) no . . . . Fe1 C9 C101 C8 68.9(4) no . . . . Fe1 C9 C101 C10 -87.6(12) no . . . . Fe1 C9 C101 C91 73.2(6) no . . . . C8 C9 C10 Fe1 -57.4(13) no . . . . C8 C9 C10 C6 -2.4(18) no . . . . C8 C9 C10 C101 21.9(16) no . . . . C8 C9 C101 Fe1 -68.9(12) no . . . . C8 C9 C101 C6 -66(4) no . . . . C8 C9 C101 C7 -9.0(14) no . . . . C8 C9 C101 C8 0.0(11) no . . . . C8 C9 C101 C10 -156.5(18) no . . . . C8 C9 C101 C91 4.3(12) no . . . . C10 C9 C91 Fe1 57.5(13) no . . . . C10 C9 C91 C7 2.6(19) no . . . . C10 C9 C91 C81 22(3) no . . . . C10 C9 C91 C101 -11.0(10) no . . . . C91 C9 C10 Fe1 -58.6(14) no . . . . C91 C9 C10 C6 -4(2) no . . . . C91 C9 C10 C101 20.7(18) no . . . . C10 C9 C101 Fe1 87.6(17) no . . . . C10 C9 C101 C6 90(4) no . . . . C10 C9 C101 C7 148(3) no . . . . C10 C9 C101 C8 156.5(19) no . . . . C10 C9 C101 C10 0.0(13) no . . . . C10 C9 C101 C91 160.8(18) no . . . . C101 C9 C10 Fe1 -79.3(17) no . . . . C101 C9 C10 C6 -24.3(15) no . . . . C101 C9 C10 C101 0.0(13) no . . . . C91 C9 C101 Fe1 -73.2(11) no . . . . C91 C9 C101 C6 -71(4) no . . . . C91 C9 C101 C7 -13.3(14) no . . . . C91 C9 C101 C8 -4.3(10) no . . . . C91 C9 C101 C10 -160.8(16) no . . . . C91 C9 C101 C91 -0.0(9) no . . . . C101 C9 C91 Fe1 68.4(10) no . . . . C101 C9 C91 C7 13.6(14) no . . . . C101 C9 C91 C81 33(3) no . . . . C101 C9 C91 C101 0.0(7) no . . . . Fe1 C10 C101 Fe1 0.000(15) no . . . . Fe1 C10 C101 C6 -73.2(6) no . . . . Fe1 C10 C101 C7 -47(3) no . . . . Fe1 C10 C101 C8 32(4) no . . . . Fe1 C10 C101 C9 82.2(8) no . . . . Fe1 C10 C101 C91 57(3) no . . . . C6 C10 C101 Fe1 73.2(6) no . . . . C6 C10 C101 C6 0.00(15) no . . . . C6 C10 C101 C7 26(2) no . . . . C6 C10 C101 C8 105(4) no . . . . C6 C10 C101 C9 155.4(12) no . . . . C6 C10 C101 C91 130(3) no . . . . C9 C10 C101 Fe1 -82.2(11) no . . . . C9 C10 C101 C6 -155.4(14) no . . . . C9 C10 C101 C7 -129(3) no . . . . C9 C10 C101 C8 -50(4) no . . . . C9 C10 C101 C9 0.0(8) no . . . . C9 C10 C101 C91 -25(3) no . . . . O1 C111 C11 O1 0.00(12) no . . . . O1 C111 C11 C6 -110.6(6) no . . . . C6 C111 C11 O1 110.6(7) no . . . . C6 C111 C11 C6 0.00(15) no . . . . O1 C12 C13 C14 -5.9(6) no . . . . O1 C12 C13 C15 172.9(3) no . . . . O2 C12 C13 C14 174.4(4) no . . . . O2 C12 C13 C15 -6.8(6) no . . . . C12 C13 C14 C16 179.7(3) no . . . . C12 C13 C15 N1 -178.3(3) no . . . . C12 C13 C15 C17 -62.7(5) no . . . . C12 C13 C15 C18 65.8(5) no . . . . C14 C13 C15 N1 0.6(4) no . . . . C14 C13 C15 C17 116.3(4) no . . . . C14 C13 C15 C18 -115.3(4) no . . . . C15 C13 C14 C16 0.8(4) no . . . . C13 C14 C16 N1 -1.9(4) no . . . . C13 C14 C16 C19 -118.7(3) no . . . . C13 C14 C16 C20 114.5(3) no . . . . Fe1 C71 C81 Fe1 0.000(15) no . . . . Fe1 C71 C81 C7 80.5(7) no . . . . Fe1 C71 C81 C8 57.9(7) no . . . . Fe1 C71 C81 C91 54.5(6) no . . . . C6 C71 C81 Fe1 -57.4(5) no . . . . C6 C71 C81 C7 23.1(8) no . . . . C6 C71 C81 C8 0.5(10) no . . . . C6 C71 C81 C91 -2.9(10) no . . . . C7 C71 C81 Fe1 -80.5(16) no . . . . C7 C71 C81 C7 0.0(14) no . . . . C7 C71 C81 C8 -22.6(15) no . . . . C7 C71 C81 C91 -26.0(16) no . . . . Fe1 C81 C91 Fe1 0.000(13) no . . . . Fe1 C81 C91 C7 73.7(7) no . . . . Fe1 C81 C91 C9 36.8(18) no . . . . Fe1 C81 C91 C101 59.5(7) no . . . . C7 C81 C91 Fe1 -73.7(13) no . . . . C7 C81 C91 C7 0.0(12) no . . . . C7 C81 C91 C9 -37(3) no . . . . C7 C81 C91 C101 -14.2(15) no . . . . C71 C81 C91 Fe1 -56.0(9) no . . . . C71 C81 C91 C7 17.7(7) no . . . . C71 C81 C91 C9 -19(3) no . . . . C71 C81 C91 C101 3.5(14) no . . . . Fe1 C91 C101 Fe1 0.000(14) no . . . . Fe1 C91 C101 C6 60.0(10) no . . . . Fe1 C91 C101 C7 71.5(5) no . . . . Fe1 C91 C101 C9 -94.1(9) no . . . . Fe1 C91 C101 C10 -62(3) no . . . . C7 C91 C101 Fe1 -71.5(9) no . . . . C7 C91 C101 C6 -11.4(12) no . . . . C7 C91 C101 C7 0.0(7) no . . . . C7 C91 C101 C9 -165.5(14) no . . . . C7 C91 C101 C10 -133(3) no . . . . C9 C91 C101 Fe1 94.1(12) no . . . . C9 C91 C101 C6 154.1(17) no . . . . C9 C91 C101 C7 165.5(15) no . . . . C9 C91 C101 C9 0.0(9) no . . . . C9 C91 C101 C10 32(3) no . . . . C81 C91 C101 Fe1 -63.0(9) no . . . . C81 C91 C101 C6 -3.0(15) no . . . . C81 C91 C101 C7 8.4(7) no . . . . C81 C91 C101 C9 -157.1(14) no . . . . C81 C91 C101 C10 -125(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C7 3.481(15) no . . O1 C10 3.248(15) no . . O1 C14 2.753(5) no . . O1 C71 3.183(10) no . . O1 C101 3.321(14) no . . O2 C111 2.521(9) no . . O2 C14 3.584(5) no . . O2 C15 2.938(6) no . . O2 C17 3.218(7) no . . O2 C18 3.183(6) no . . O2 C11 2.926(17) no . . O3 C13 3.510(5) no . . O3 C14 3.509(4) no . . O3 C17 2.960(6) no . . O3 C18 2.987(6) no . . O3 C19 2.987(5) no . . O3 C20 3.010(5) no . . C6 C12 3.550(6) no . . C8 C11 3.51(3) no . . C9 C111 3.565(16) no . . C12 C17 3.174(7) no . . C12 C18 3.212(7) no . . C13 C19 3.442(6) no . . C13 C20 3.396(5) no . . C14 C17 3.442(6) no . . C14 C18 3.448(6) no . . C15 C19 3.565(6) no . . C15 C20 3.514(6) no . . C16 C17 3.554(6) no . . C16 C18 3.539(6) no . . C81 C11 3.35(2) no . . O1 C81 3.412(12) no . 4_554 O2 C1 3.345(7) no . 4_544 O2 C71 3.495(9) no . 4_544 O2 C11 3.573(16) no . 4_544 O3 C14 3.272(5) no . 4_554 O3 C16 3.535(5) no . 4_554 O3 C19 3.554(5) no . 4_554 O3 C20 3.472(6) no . 3_555 O3 C20 3.447(6) no . 4_554 C1 O2 3.345(7) no . 4_545 C10 C81 3.365(19) no . 4_554 C14 O3 3.272(5) no . 4_555 C16 O3 3.535(5) no . 4_555 C19 O3 3.554(5) no . 4_555 C20 O3 3.472(6) no . 3_555 C20 O3 3.447(6) no . 4_555 C71 O2 3.495(9) no . 4_545 C81 O1 3.412(12) no . 4_555 C81 C10 3.365(19) no . 4_555 C81 C101 3.557(18) no . 4_555 C101 C81 3.557(18) no . 4_554 C11 O2 3.573(16) no . 4_545 Fe1 H11A 3.3248 no . . Fe1 H11B 3.1182 no . . Fe1 H11C 3.1434 no . . Fe1 H11D 3.4128 no . . O1 H10 3.3604 no . . O1 H14 2.5329 no . . O1 H71 3.3122 no . . O1 H101 3.4865 no . . O2 H11A 3.4552 no . . O2 H11B 2.5893 no . . O2 H17A 3.5741 no . . O2 H17C 2.6914 no . . O2 H18B 3.5221 no . . O2 H18C 2.6499 no . . O2 H11C 2.6445 no . . O2 H11D 2.3426 no . . O3 H17A 3.1987 no . . O3 H17B 2.7073 no . . O3 H18A 2.7405 no . . O3 H18B 3.2330 no . . O3 H19A 2.7370 no . . O3 H19B 3.2310 no . . O3 H20A 3.2663 no . . O3 H20B 2.7626 no . . N1 H14 3.1692 no . . N1 H17A 2.6273 no . . N1 H17B 2.6328 no . . N1 H17C 3.2696 no . . N1 H18A 2.6532 no . . N1 H18B 2.6472 no . . N1 H18C 3.2849 no . . N1 H19A 2.6503 no . . N1 H19B 2.6523 no . . N1 H19C 3.2870 no . . N1 H20A 2.6478 no . . N1 H20B 2.6464 no . . N1 H20C 3.2839 no . . C1 H3 3.1385 no . . C1 H4 3.1288 no . . C1 H11A 3.5633 no . . C1 H11B 3.2653 no . . C1 H71 3.4256 no . . C1 H11C 3.4241 no . . C2 H4 3.1043 no . . C2 H5 3.1109 no . . C2 H71 3.4077 no . . C2 H81 3.4042 no . . C3 H1 3.1387 no . . C3 H5 3.1296 no . . C3 H8 3.5382 no . . C3 H81 3.5357 no . . C3 H91 3.569(6) no . . C4 H1 3.1334 no . . C4 H2 3.1014 no . . C4 H9 3.2599 no . . C5 H2 3.1080 no . . C5 H3 3.1340 no . . C5 H10 3.2714 no . . C5 H11B 3.5204 no . . C6 H1 3.4430 no . . C6 H8 3.0355 no . . C6 H9 3.2671 no . . C6 H81 3.1609 no . . C6 H91 3.342(4) no . . C7 H9 3.1342 no . . C7 H10 3.1309 no . . C7 H11A 2.7808 no . . C7 H11B 3.2188 no . . C7 H11C 2.9994 no . . C7 H11D 3.5573 no . . C8 H3 3.5476 no . . C8 H10 3.0161 no . . C8 H71 2.9728 no . . C9 H4 3.1998 no . . C9 H7 3.1333 no . . C9 H81 3.3344 no . . C10 H5 3.2436 no . . C10 H7 3.1428 no . . C10 H8 2.9825 no . . C10 H11A 3.4264 no . . C10 H11B 2.7226 no . . C10 H71 3.5079 no . . C10 H11C 2.7477 no . . C10 H11D 2.2829 no . . C111 H1 3.5125 no . . C111 H7 3.4417 no . . C111 H10 2.3999 no . . C111 H71 2.8583 no . . C111 H101 2.7687 no . . C12 H11A 3.1058 no . . C12 H11B 2.6393 no . . C12 H14 2.7355 no . . C12 H17A 3.3300 no . . C12 H17C 2.9809 no . . C12 H18B 3.3847 no . . C12 H18C 3.0217 no . . C12 H11C 2.5178 no . . C12 H11D 2.4417 no . . C13 H17A 2.6612 no . . C13 H17B 3.3384 no . . C13 H17C 2.7981 no . . C13 H18A 3.3516 no . . C13 H18B 2.6780 no . . C13 H18C 2.8125 no . . C13 H19B 3.3488 no . . C13 H20A 3.2737 no . . C14 H17A 3.3392 no . . C14 H18B 3.3428 no . . C14 H19A 3.3156 no . . C14 H19B 2.6373 no . . C14 H19C 2.7740 no . . C14 H20A 2.6157 no . . C14 H20B 3.3040 no . . C14 H20C 2.7605 no . . C15 H14 3.2451 no . . C15 H19B 3.4820 no . . C15 H20A 3.3996 no . . C16 H17A 3.4598 no . . C16 H18B 3.4279 no . . C17 H18A 2.7312 no . . C17 H18B 3.3609 no . . C17 H18C 2.7245 no . . C18 H17A 3.3643 no . . C18 H17B 2.7279 no . . C18 H17C 2.7194 no . . C18 H20A 3.5994 no . . C19 H14 2.8696 no . . C19 H20A 3.3325 no . . C19 H20B 2.7163 no . . C19 H20C 2.6759 no . . C20 H14 2.8769 no . . C20 H18B 3.5989 no . . C20 H19A 2.7168 no . . C20 H19B 3.3318 no . . C20 H19C 2.6766 no . . C71 H1 3.3588 no . . C71 H2 3.3031 no . . C71 H10 3.4744 no . . C71 H11A 1.9560 no . . C71 H11B 2.7176 no . . C71 H91 3.417(8) no . . C71 H101 3.1442 no . . C71 H11C 2.4572 no . . C71 H11D 3.3706 no . . C81 H2 3.3093 no . . C81 H3 3.5155 no . . C81 H9 3.3107 no . . C81 H11A 3.3805 no . . C81 H101 3.1678 no . . C91 H3 3.4918 no . . C91 H10 3.0019 no . . C91 H71 3.3873 no . . C101 H11A 3.3671 no . . C101 H11B 3.0007 no . . C101 H71 3.1607 no . . C101 H81 3.1661 no . . C101 H11C 2.9335 no . . C101 H11D 2.7619 no . . C11 H1 3.3491 no . . C11 H7 2.9308 no . . C11 H10 2.9720 no . . C11 H71 2.1487 no . . C11 H101 3.1517 no . . H1 H2 2.4655 no . . H1 H5 2.4688 no . . H1 H11A 3.1752 no . . H1 H11B 2.9358 no . . H1 H71 3.3301 no . . H1 H11C 3.1031 no . . H2 H3 2.4667 no . . H2 H7 3.5974 no . . H2 H71 3.2969 no . . H2 H81 3.2803 no . . H3 H4 2.4552 no . . H3 H8 3.4830 no . . H3 H81 3.5204 no . . H3 H91 3.5047 no . . H4 H5 2.4861 no . . H4 H9 3.0378 no . . H5 H10 3.0764 no . . H5 H11B 3.4276 no . . H5 H11D 3.4093 no . . H7 H11A 2.8211 no . . H7 H91 3.0613 no . . H7 H101 3.4669 no . . H7 H11C 3.3915 no . . H8 H9 2.5088 no . . H8 H71 3.5032 no . . H8 H101 3.0203 no . . H9 H10 2.4495 no . . H10 H11B 2.7781 no . . H10 H91 3.5340 no . . H10 H11C 2.9087 no . . H10 H11D 1.9808 no . . H11A H71 1.6220 no . . H11A H11D 2.6464 no . . H11B H71 2.8474 no . . H11B H101 3.2603 no . . H14 H19B 3.0073 no . . H14 H19C 2.8308 no . . H14 H20A 3.0194 no . . H14 H20C 2.8378 no . . H17A H18C 3.5941 no . . H17A H19B 3.1409 no . . H17B H18A 2.5695 no . . H17B H18B 3.5970 no . . H17B H18C 3.0046 no . . H17C H18A 3.0016 no . . H17C H18B 3.5875 no . . H17C H18C 2.5532 no . . H18B H20A 2.9721 no . . H19A H20A 3.5916 no . . H19A H20B 2.5731 no . . H19A H20C 2.9757 no . . H19B H20B 3.5905 no . . H19B H20C 3.5412 no . . H19C H20A 3.5424 no . . H19C H20B 2.9759 no . . H19C H20C 2.4865 no . . H71 H81 2.4934 no . . H71 H11C 2.5448 no . . H81 H91 2.7041 no . . H101 H11C 3.2690 no . . H101 H11D 2.6612 no . . O1 H7 3.3932 no . 4_554 O1 H8 3.2516 no . 4_554 O1 H17A 3.2871 no . 4_555 O1 H18C 3.4435 no . 4_545 O1 H19B 3.1455 no . 4_555 O1 H81 2.8348 no . 4_554 O2 H1 2.6721 no . 4_544 O2 H2 3.2992 no . 4_544 O2 H8 3.5959 no . 4_554 O2 H11A 2.7391 no . 4_544 O2 H17B 3.5167 no . 4_545 O2 H71 2.7774 no . 4_544 O2 H11C 3.5543 no . 4_544 O3 H14 2.5798 no . 4_554 O3 H19C 2.8123 no . 4_554 O3 H20A 3.0505 no . 3_555 O3 H20B 2.9925 no . 3_555 O3 H20C 2.6767 no . 4_554 N1 H14 3.0910 no . 4_554 C1 H4 3.0559 no . 2_646 C1 H11D 3.2205 no . 4_545 C2 H4 3.3401 no . 2_646 C2 H5 3.3175 no . 4_545 C2 H9 3.5845 no . 2_646 C2 H11B 3.3748 no . 4_545 C2 H11D 3.1858 no . 4_545 C3 H9 2.9826 no . 2_646 C3 H9 3.2764 no . 4_555 C3 H91 3.381(7) no . 2_646 C3 H101 3.4304 no . 4_555 C4 H5 3.4746 no . 3_656 C4 H9 3.1911 no . 2_646 C4 H10 3.1379 no . 3_656 C4 H91 2.921(6) no . 2_646 C5 H3 3.1892 no . 2_646 C5 H4 3.4227 no . 2_646 C5 H4 3.5973 no . 3_656 C5 H9 3.5761 no . 3_656 C5 H10 3.3718 no . 3_656 C6 H8 3.5576 no . 4_554 C6 H17A 3.2903 no . 4_555 C6 H81 3.0891 no . 4_554 C7 H17A 3.1144 no . 4_555 C8 H10 3.0671 no . 4_555 C8 H17A 3.4254 no . 4_555 C8 H101 3.2869 no . 4_555 C8 H11D 3.4573 no . 4_555 C9 H3 2.9904 no . 4_554 C9 H5 3.3332 no . 3_656 C9 H81 3.3608 no . 4_554 C10 H3 3.4140 no . 4_554 C10 H4 3.4354 no . 3_656 C10 H5 3.5164 no . 3_656 C10 H8 2.8534 no . 4_554 C10 H81 2.7017 no . 4_554 C10 H91 3.331(14) no . 4_554 C111 H2 3.1682 no . 4_544 C111 H8 3.1530 no . 4_554 C111 H17C 3.5520 no . 4_545 C111 H81 3.1649 no . 4_554 C12 H7 3.5736 no . 4_554 C12 H8 3.3762 no . 4_554 C12 H81 3.4080 no . 4_554 C13 H7 3.4542 no . 4_554 C14 H7 3.4011 no . 4_554 C14 H19A 3.5476 no . 4_555 C17 H7 3.4332 no . 1_554 C17 H11A 3.5738 no . 4_544 C17 H14 3.3288 no . 4_554 C17 H71 3.3160 no . 1_554 C17 H81 3.1605 no . 1_554 C18 H11A 3.0514 no . 4_544 C18 H19B 3.5502 no . 1_545 C18 H19C 3.4858 no . 1_545 C18 H20B 3.3630 no . 3_555 C19 H14 3.3119 no . 4_554 C19 H18B 3.5660 no . 1_565 C19 H18C 3.3671 no . 1_565 C19 H20A 3.5619 no . 2_555 C20 H18A 3.5117 no . 3_555 C20 H18B 3.5169 no . 2_555 C20 H19C 3.4161 no . 2_545 C20 H20A 3.5825 no . 2_555 C71 H17A 3.5459 no . 4_555 C71 H17B 3.2663 no . 1_556 C71 H19B 3.1831 no . 4_555 C81 H10 3.0635 no . 4_555 C81 H17A 3.4246 no . 1_556 C81 H17B 3.5179 no . 1_556 C81 H101 2.9487 no . 4_555 C81 H11D 3.4975 no . 4_555 C91 H10 2.9405 no . 4_555 C91 H101 3.2698 no . 4_555 C91 H11D 3.3683 no . 4_555 C101 H3 3.5782 no . 4_554 C101 H8 3.3070 no . 4_554 C101 H17A 3.2629 no . 4_555 C101 H81 2.7790 no . 4_554 C11 H2 3.5752 no . 4_544 C11 H17C 3.2849 no . 4_545 C11 H18C 2.9650 no . 4_545 C11 H19B 3.2970 no . 4_555 C11 H81 3.5866 no . 4_554 H1 O2 2.6721 no . 4_545 H1 H2 3.2435 no . 4_544 H1 H4 3.1558 no . 2_646 H1 H8 3.4809 no . 1_545 H1 H11B 3.5531 no . 4_545 H1 H17C 3.4773 no . 4_545 H1 H91 3.1038 no . 1_545 H1 H11D 2.7903 no . 4_545 H2 O2 3.2992 no . 4_545 H2 C111 3.1682 no . 4_545 H2 C11 3.5752 no . 4_545 H2 H1 3.2435 no . 4_545 H2 H5 3.0376 no . 4_545 H2 H11B 2.6123 no . 4_545 H2 H17C 3.1459 no . 1_556 H2 H11C 3.0100 no . 4_545 H2 H11D 2.7029 no . 4_545 H3 C5 3.1892 no . 2_656 H3 C9 2.9904 no . 4_555 H3 C10 3.4140 no . 4_555 H3 C101 3.5782 no . 4_555 H3 H3 3.0886 no . 3_657 H3 H5 2.9098 no . 2_656 H3 H9 2.9854 no . 2_646 H3 H9 2.4211 no . 4_555 H3 H10 3.1962 no . 4_555 H3 H91 3.5291 no . 2_646 H3 H101 2.8149 no . 4_555 H4 C1 3.0559 no . 2_656 H4 C2 3.3401 no . 2_656 H4 C5 3.4227 no . 2_656 H4 C5 3.5973 no . 3_656 H4 C10 3.4354 no . 3_656 H4 H1 3.1558 no . 2_656 H4 H5 2.8315 no . 3_656 H4 H8 3.3568 no . 2_646 H4 H9 3.3459 no . 2_646 H4 H10 2.6081 no . 3_656 H4 H91 2.6778 no . 2_646 H4 H101 3.5133 no . 3_656 H4 H11D 3.3182 no . 3_656 H5 C2 3.3175 no . 4_544 H5 C4 3.4746 no . 3_656 H5 C9 3.3332 no . 3_656 H5 C10 3.5164 no . 3_656 H5 H2 3.0376 no . 4_544 H5 H3 2.9098 no . 2_646 H5 H4 2.8315 no . 3_656 H5 H5 3.4934 no . 3_656 H5 H9 2.8066 no . 3_656 H5 H10 3.0886 no . 3_656 H5 H101 3.3748 no . 3_656 H7 O1 3.3932 no . 4_555 H7 C12 3.5736 no . 4_555 H7 C13 3.4542 no . 4_555 H7 C14 3.4011 no . 4_555 H7 C17 3.4332 no . 1_556 H7 H14 3.3503 no . 4_555 H7 H17A 3.1845 no . 1_556 H7 H17A 3.2634 no . 4_555 H7 H17B 2.9676 no . 1_556 H7 H19B 3.1480 no . 4_555 H8 O1 3.2516 no . 4_555 H8 O2 3.5959 no . 4_555 H8 C6 3.5576 no . 4_555 H8 C10 2.8534 no . 4_555 H8 C111 3.1530 no . 4_555 H8 C12 3.3762 no . 4_555 H8 C101 3.3070 no . 4_555 H8 H1 3.4809 no . 1_565 H8 H4 3.3568 no . 2_656 H8 H10 2.2262 no . 4_555 H8 H101 2.5857 no . 4_555 H8 H11D 2.5640 no . 4_555 H9 C2 3.5845 no . 2_656 H9 C3 2.9826 no . 2_656 H9 C3 3.2764 no . 4_554 H9 C4 3.1911 no . 2_656 H9 C5 3.5761 no . 3_656 H9 H3 2.9854 no . 2_656 H9 H3 2.4211 no . 4_554 H9 H4 3.3459 no . 2_656 H9 H5 2.8066 no . 3_656 H10 C4 3.1379 no . 3_656 H10 C5 3.3718 no . 3_656 H10 C8 3.0671 no . 4_554 H10 C81 3.0635 no . 4_554 H10 C91 2.9405 no . 4_554 H10 H3 3.1962 no . 4_554 H10 H4 2.6081 no . 3_656 H10 H5 3.0886 no . 3_656 H10 H8 2.2262 no . 4_554 H10 H81 2.6236 no . 4_554 H10 H91 2.5037 no . 4_554 H11A O2 2.7391 no . 4_545 H11A C17 3.5738 no . 4_545 H11A C18 3.0514 no . 4_545 H11A H17C 2.8340 no . 4_545 H11A H18A 3.3569 no . 4_545 H11A H18C 2.1378 no . 4_545 H11A H19B 2.9420 no . 4_555 H11B C2 3.3748 no . 4_544 H11B H1 3.5531 no . 4_544 H11B H2 2.6123 no . 4_544 H11B H17C 2.9283 no . 4_545 H11B H18C 3.3943 no . 4_545 H14 O3 2.5798 no . 4_555 H14 N1 3.0910 no . 4_555 H14 C17 3.3288 no . 4_555 H14 C19 3.3119 no . 4_555 H14 H7 3.3503 no . 4_554 H14 H17A 2.9564 no . 4_555 H14 H17B 2.9582 no . 4_555 H14 H19A 2.9291 no . 4_555 H14 H19B 2.9548 no . 4_555 H14 H81 3.5537 no . 4_554 H17A O1 3.2871 no . 4_554 H17A C6 3.2903 no . 4_554 H17A C7 3.1144 no . 4_554 H17A C8 3.4254 no . 4_554 H17A C71 3.5459 no . 4_554 H17A C81 3.4246 no . 1_554 H17A C101 3.2629 no . 4_554 H17A H7 3.1845 no . 1_554 H17A H7 3.2634 no . 4_554 H17A H14 2.9564 no . 4_554 H17A H71 3.4919 no . 1_554 H17A H81 2.6445 no . 1_554 H17A H101 3.5443 no . 4_554 H17B O2 3.5167 no . 4_544 H17B C71 3.2663 no . 1_554 H17B C81 3.5179 no . 1_554 H17B H7 2.9676 no . 1_554 H17B H14 2.9582 no . 4_554 H17B H19B 3.5765 no . 4_554 H17B H19C 3.2362 no . 4_554 H17B H71 2.6218 no . 1_554 H17B H81 3.0729 no . 1_554 H17C C111 3.5520 no . 4_544 H17C C11 3.2849 no . 4_544 H17C H1 3.4773 no . 4_544 H17C H2 3.1459 no . 1_554 H17C H11A 2.8340 no . 4_544 H17C H11B 2.9283 no . 4_544 H17C H71 3.3726 no . 1_554 H17C H81 3.2679 no . 1_554 H17C H11C 2.9688 no . 4_544 H18A C20 3.5117 no . 3_555 H18A H11A 3.3569 no . 4_544 H18A H19A 3.5210 no . 1_545 H18A H20B 2.6215 no . 3_555 H18B C19 3.5660 no . 1_545 H18B C20 3.5169 no . 2_545 H18B H19A 3.5101 no . 1_545 H18B H19B 3.5591 no . 1_545 H18B H19C 3.0712 no . 1_545 H18B H20B 3.5506 no . 2_545 H18B H20B 3.3044 no . 3_555 H18B H20C 2.8193 no . 2_545 H18C O1 3.4435 no . 4_544 H18C C19 3.3671 no . 1_545 H18C C11 2.9650 no . 4_544 H18C H11A 2.1378 no . 4_544 H18C H11B 3.3943 no . 4_544 H18C H19A 3.4746 no . 1_545 H18C H19B 2.9391 no . 1_545 H18C H19C 3.1557 no . 1_545 H18C H71 2.9333 no . 4_544 H18C H11C 3.1087 no . 4_544 H19A C14 3.5476 no . 4_554 H19A H14 2.9291 no . 4_554 H19A H18A 3.5210 no . 1_565 H19A H18B 3.5101 no . 1_565 H19A H18C 3.4746 no . 1_565 H19A H20A 3.5616 no . 2_555 H19A H20C 3.4385 no . 4_554 H19B O1 3.1455 no . 4_554 H19B C18 3.5502 no . 1_565 H19B C71 3.1831 no . 4_554 H19B C11 3.2970 no . 4_554 H19B H7 3.1480 no . 4_554 H19B H11A 2.9420 no . 4_554 H19B H14 2.9548 no . 4_554 H19B H17B 3.5765 no . 4_555 H19B H18B 3.5591 no . 1_565 H19B H18C 2.9391 no . 1_565 H19B H71 2.8072 no . 4_554 H19C O3 2.8123 no . 4_555 H19C C18 3.4858 no . 1_565 H19C C20 3.4161 no . 2_555 H19C H17B 3.2362 no . 4_555 H19C H18B 3.0712 no . 1_565 H19C H18C 3.1557 no . 1_565 H19C H20A 2.8170 no . 2_555 H19C H20B 3.4840 no . 2_555 H19C H20C 3.4345 no . 2_555 H20A O3 3.0505 no . 3_555 H20A C19 3.5619 no . 2_545 H20A C20 3.5825 no . 2_545 H20A H19A 3.5616 no . 2_545 H20A H19C 2.8170 no . 2_545 H20A H20B 3.5825 no . 2_545 H20A H20C 2.8424 no . 2_545 H20B O3 2.9925 no . 3_555 H20B C18 3.3630 no . 3_555 H20B H18A 2.6215 no . 3_555 H20B H18B 3.5506 no . 2_555 H20B H18B 3.3044 no . 3_555 H20B H19C 3.4840 no . 2_545 H20B H20A 3.5825 no . 2_555 H20C O3 2.6767 no . 4_555 H20C H18B 2.8193 no . 2_555 H20C H19A 3.4385 no . 4_555 H20C H19C 3.4345 no . 2_545 H20C H20A 2.8424 no . 2_555 H71 O2 2.7774 no . 4_545 H71 C17 3.3160 no . 1_556 H71 H17A 3.4919 no . 1_556 H71 H17B 2.6218 no . 1_556 H71 H17C 3.3726 no . 1_556 H71 H18C 2.9333 no . 4_545 H71 H19B 2.8072 no . 4_555 H81 O1 2.8348 no . 4_555 H81 C6 3.0891 no . 4_555 H81 C9 3.3608 no . 4_555 H81 C10 2.7017 no . 4_555 H81 C111 3.1649 no . 4_555 H81 C12 3.4080 no . 4_555 H81 C17 3.1605 no . 1_556 H81 C101 2.7790 no . 4_555 H81 C11 3.5866 no . 4_555 H81 H10 2.6236 no . 4_555 H81 H14 3.5537 no . 4_555 H81 H17A 2.6445 no . 1_556 H81 H17B 3.0729 no . 1_556 H81 H17C 3.2679 no . 1_556 H81 H101 2.3302 no . 4_555 H81 H11D 3.0784 no . 4_555 H91 C3 3.381(7) no . 2_656 H91 C4 2.921(6) no . 2_656 H91 C10 3.331(14) no . 4_555 H91 H1 3.1038 no . 1_565 H91 H3 3.5291 no . 2_656 H91 H4 2.6778 no . 2_656 H91 H10 2.5037 no . 4_555 H91 H101 3.0919 no . 4_555 H91 H11D 2.9643 no . 4_555 H101 C3 3.4304 no . 4_554 H101 C8 3.2869 no . 4_554 H101 C81 2.9487 no . 4_554 H101 C91 3.2698 no . 4_554 H101 H3 2.8149 no . 4_554 H101 H4 3.5133 no . 3_656 H101 H5 3.3748 no . 3_656 H101 H8 2.5857 no . 4_554 H101 H17A 3.5443 no . 4_555 H101 H81 2.3302 no . 4_554 H101 H91 3.0919 no . 4_554 H11C O2 3.5543 no . 4_545 H11C H2 3.0100 no . 4_544 H11C H17C 2.9688 no . 4_545 H11C H18C 3.1087 no . 4_545 H11D C1 3.2205 no . 4_544 H11D C2 3.1858 no . 4_544 H11D C8 3.4573 no . 4_554 H11D C81 3.4975 no . 4_554 H11D C91 3.3683 no . 4_554 H11D H1 2.7903 no . 4_544 H11D H2 2.7029 no . 4_544 H11D H4 3.3182 no . 3_656 H11D H8 2.5640 no . 4_554 H11D H81 3.0784 no . 4_554 H11D H91 2.9643 no . 4_554 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 931653'