#------------------------------------------------------------------------------ data_FeTAML-O-a #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C86 H86 Fe2 N8 O10 P2 ' _chemical_formula_moiety 'C86 H86 Fe2 N8 O10 P2 ' _chemical_formula_weight 1565.31 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 13.649(3) _cell_length_b 25.077(5) _cell_length_c 22.742(4) _cell_angle_alpha 90 _cell_angle_beta 91.952(4) _cell_angle_gamma 90 _cell_volume 7779(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9853 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 193.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Black' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.336 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.479 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details Coppens_numerical _exptl_absorpt_correction_T_min 0.889 _exptl_absorpt_correction_T_max 0.967 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 38058 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_theta_full 27.4835 _diffrn_measured_fraction_theta_max 27.4835 _diffrn_measured_fraction_theta_full 97.9000 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 25 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 8740 _reflns_number_gt 4927 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.0765 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8740 _refine_ls_number_parameters 660 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_diff_density_max 0.56 _refine_diff_density_min -0.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'Fe' 'Fe' 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 0.44019(3) 0.38760(2) 0.68446(2) 0.0294(1) Uani 1.00 d . . . P(1) P 0.13315(6) 0.59986(3) 0.56237(3) 0.0285(2) Uani 1.00 d . . . O(1) O 0.5000 0.3706(1) 0.7500 0.0287(7) Uani 1.00 d S . . O(2) O 0.2810(2) 0.51530(8) 0.7212(1) 0.0492(7) Uani 1.00 d . . . O(3) O 0.1780(2) 0.31935(9) 0.7172(1) 0.0558(7) Uani 1.00 d . . . O(4) O 0.4147(2) 0.2439(1) 0.6029(1) 0.093(1) Uani 1.00 d . . . O(5) O 0.6480(2) 0.39975(9) 0.5671(1) 0.0558(7) Uani 1.00 d . . . O(6) O 0.0000 0.2715(2) 0.7500 0.059(1) Uani 1.00 d S . . N(1) N 0.4054(2) 0.45929(9) 0.6942(1) 0.0284(6) Uani 1.00 d . . . N(2) N 0.3061(2) 0.37444(9) 0.6982(1) 0.0315(6) Uani 1.00 d . . . N(3) N 0.4543(2) 0.3276(1) 0.6342(1) 0.0364(7) Uani 1.00 d . . . N(4) N 0.5330(2) 0.4184(1) 0.6359(1) 0.0315(6) Uani 1.00 d . . . C(1) C 0.4725(2) 0.4968(1) 0.6752(1) 0.0317(8) Uani 1.00 d . . . C(2) C 0.5473(2) 0.4729(1) 0.6424(1) 0.0348(8) Uani 1.00 d . . . C(3) C 0.6213(3) 0.5049(2) 0.6199(2) 0.0468(10) Uani 1.00 d . . . C(4) C 0.6188(3) 0.5591(2) 0.6295(2) 0.053(1) Uani 1.00 d . . . C(5) C 0.5445(3) 0.5825(2) 0.6601(2) 0.0486(10) Uani 1.00 d . . . C(6) C 0.4713(3) 0.5522(1) 0.6831(1) 0.0384(9) Uani 1.00 d . . . C(7) C 0.3133(2) 0.4707(1) 0.7136(1) 0.0334(8) Uani 1.00 d . . . C(8) C 0.2521(2) 0.4204(1) 0.7223(1) 0.0321(8) Uani 1.00 d . . . C(9) C 0.2378(3) 0.4136(2) 0.7881(2) 0.0438(10) Uani 1.00 d . . . C(10) C 0.1533(3) 0.4299(2) 0.6892(2) 0.052(1) Uani 1.00 d . . . C(11) C 0.2625(2) 0.3267(1) 0.6991(1) 0.0386(8) Uani 1.00 d . . . C(12) C 0.3196(2) 0.2765(1) 0.6804(2) 0.0406(8) Uani 1.00 d . . . C(13) C 0.3694(3) 0.2555(2) 0.7371(2) 0.0474(10) Uani 1.00 d . . . C(14) C 0.2451(3) 0.2344(2) 0.6577(2) 0.057(1) Uani 1.00 d . . . C(15) C 0.4004(3) 0.2830(1) 0.6349(2) 0.0495(10) Uani 1.00 d . . . C(16) C 0.5324(2) 0.3311(1) 0.5908(1) 0.0434(9) Uani 1.00 d . . . C(17) C 0.6145(4) 0.2904(2) 0.6018(3) 0.078(2) Uani 1.00 d . . . C(18) C 0.4911(4) 0.3281(2) 0.5276(2) 0.066(1) Uani 1.00 d . . . C(19) C 0.5791(2) 0.3862(1) 0.5968(1) 0.0390(8) Uani 1.00 d . . . C(20) C 0.1924(2) 0.5399(1) 0.5390(1) 0.0295(7) Uani 1.00 d . . . C(21) C 0.2805(3) 0.5245(2) 0.5626(2) 0.0438(10) Uani 1.00 d . . . C(22) C 0.3203(3) 0.4756(2) 0.5479(2) 0.059(1) Uani 1.00 d . . . C(23) C 0.2703(3) 0.4426(2) 0.5103(2) 0.055(1) Uani 1.00 d . . . C(24) C 0.1834(3) 0.4575(1) 0.4847(2) 0.0471(10) Uani 1.00 d . . . C(25) C 0.1436(3) 0.5066(1) 0.4992(2) 0.0405(9) Uani 1.00 d . . . C(26) C 0.2202(2) 0.6433(1) 0.5965(1) 0.0300(7) Uani 1.00 d . . . C(27) C 0.2463(3) 0.6376(1) 0.6557(2) 0.0431(9) Uani 1.00 d . . . C(28) C 0.3183(3) 0.6706(2) 0.6809(2) 0.055(1) Uani 1.00 d . . . C(29) C 0.3635(3) 0.7079(2) 0.6475(2) 0.054(1) Uani 1.00 d . . . C(30) C 0.3382(3) 0.7136(2) 0.5890(2) 0.053(1) Uani 1.00 d . . . C(31) C 0.2682(3) 0.6817(1) 0.5637(2) 0.0407(9) Uani 1.00 d . . . C(32) C 0.0725(2) 0.6307(1) 0.4996(1) 0.0261(7) Uani 1.00 d . . . C(33) C 0.1144(3) 0.6284(1) 0.4451(2) 0.0391(9) Uani 1.00 d . . . C(34) C 0.0661(3) 0.6514(2) 0.3970(2) 0.047(1) Uani 1.00 d . . . C(35) C -0.0210(3) 0.6769(1) 0.4024(2) 0.0429(9) Uani 1.00 d . . . C(36) C -0.0601(3) 0.6804(2) 0.4571(2) 0.0462(10) Uani 1.00 d . . . C(37) C -0.0145(2) 0.6574(1) 0.5056(2) 0.0376(8) Uani 1.00 d . . . C(38) C 0.0436(2) 0.5821(1) 0.6148(1) 0.0275(7) Uani 1.00 d . . . C(39) C 0.0177(2) 0.5294(1) 0.6227(2) 0.0375(8) Uani 1.00 d . . . C(40) C -0.0548(3) 0.5159(1) 0.6606(2) 0.0461(10) Uani 1.00 d . . . C(41) C -0.1026(3) 0.5543(2) 0.6907(2) 0.0449(10) Uani 1.00 d . . . C(42) C -0.0767(3) 0.6068(2) 0.6840(2) 0.0437(9) Uani 1.00 d . . . C(43) C -0.0043(3) 0.6209(1) 0.6465(1) 0.0406(9) Uani 1.00 d . . . H(1) H 0.666(2) 0.487(1) 0.596(1) 0.0424(1) Uiso 1.00 d . . . H(2) H 0.675(2) 0.581(1) 0.617(1) 0.0790(2) Uiso 1.00 d . . . H(3) H 0.545(2) 0.623(1) 0.667(1) 0.0540(1) Uiso 1.00 d . . . H(4) H 0.421(2) 0.567(1) 0.705(1) 0.0446(1) Uiso 1.00 d . . . H(5) H 0.303(2) 0.404(1) 0.807(1) 0.0746(2) Uiso 1.00 d . . . H(6) H 0.191(2) 0.385(1) 0.795(1) 0.0510(1) Uiso 1.00 d . . . H(7) H 0.218(2) 0.448(1) 0.803(1) 0.0363(1) Uiso 1.00 d . . . H(8) H 0.160(2) 0.431(1) 0.648(1) 0.0748(2) Uiso 1.00 d . . . H(9) H 0.104(3) 0.403(1) 0.705(1) 0.0930(2) Uiso 1.00 d . . . H(10) H 0.130(2) 0.463(1) 0.701(1) 0.0475(1) Uiso 1.00 d . . . H(11) H 0.421(2) 0.289(1) 0.756(1) 0.0874(2) Uiso 1.00 d . . . H(12) H 0.409(2) 0.223(1) 0.731(1) 0.0722(2) Uiso 1.00 d . . . H(13) H 0.327(2) 0.247(1) 0.766(1) 0.0483(1) Uiso 1.00 d . . . H(14) H 0.290(3) 0.201(1) 0.646(1) 0.0848(2) Uiso 1.00 d . . . H(15) H 0.189(3) 0.234(1) 0.692(2) 0.1070(2) Uiso 1.00 d . . . H(16) H 0.218(2) 0.244(1) 0.620(1) 0.0291(1) Uiso 1.00 d . . . H(17) H 0.585(2) 0.257(1) 0.598(1) 0.0674(2) Uiso 1.00 d . . . H(18) H 0.643(3) 0.293(2) 0.644(2) 0.0991(2) Uiso 1.00 d . . . H(19) H 0.670(2) 0.297(1) 0.573(1) 0.0699(1) Uiso 1.00 d . . . H(20) H 0.541(3) 0.343(1) 0.501(2) 0.0917(2) Uiso 1.00 d . . . H(21) H 0.462(2) 0.294(1) 0.521(1) 0.0639(2) Uiso 1.00 d . . . H(22) H 0.439(3) 0.349(2) 0.523(2) 0.0899(2) Uiso 1.00 d . . . H(23) H 0.311(2) 0.546(1) 0.586(1) 0.0377(1) Uiso 1.00 d . . . H(24) H 0.375(2) 0.464(1) 0.562(1) 0.0514(1) Uiso 1.00 d . . . H(25) H 0.292(2) 0.412(1) 0.502(1) 0.0594(2) Uiso 1.00 d . . . H(26) H 0.151(2) 0.432(1) 0.456(1) 0.0722(2) Uiso 1.00 d . . . H(27) H 0.082(2) 0.516(1) 0.481(1) 0.0409(1) Uiso 1.00 d . . . H(28) H 0.217(2) 0.611(1) 0.678(1) 0.0360(1) Uiso 1.00 d . . . H(29) H 0.331(2) 0.665(1) 0.717(1) 0.0425(1) Uiso 1.00 d . . . H(30) H 0.414(2) 0.728(1) 0.669(1) 0.0713(2) Uiso 1.00 d . . . H(31) H 0.369(2) 0.743(1) 0.566(1) 0.0776(2) Uiso 1.00 d . . . H(32) H 0.250(2) 0.686(1) 0.523(1) 0.0409(1) Uiso 1.00 d . . . H(33) H 0.170(2) 0.613(1) 0.442(1) 0.0245(1) Uiso 1.00 d . . . H(34) H 0.097(2) 0.648(1) 0.364(1) 0.0377(1) Uiso 1.00 d . . . H(35) H -0.057(2) 0.689(1) 0.362(1) 0.0719(1) Uiso 1.00 d . . . H(36) H -0.119(3) 0.698(1) 0.463(1) 0.0824(2) Uiso 1.00 d . . . H(37) H -0.042(2) 0.661(1) 0.541(1) 0.0360(1) Uiso 1.00 d . . . H(38) H 0.052(2) 0.5042(9) 0.6043(10) 0.01685(9) Uiso 1.00 d . . . H(39) H -0.069(2) 0.480(1) 0.666(1) 0.0399(1) Uiso 1.00 d . . . H(40) H -0.149(2) 0.543(1) 0.714(1) 0.0442(1) Uiso 1.00 d . . . H(41) H -0.105(2) 0.632(1) 0.704(1) 0.0364(1) Uiso 1.00 d . . . H(42) H 0.012(2) 0.654(1) 0.643(1) 0.0322(1) Uiso 1.00 d . . . H(43) H 0.050(2) 0.295(1) 0.744(2) 0.0908(2) Uiso 1.00 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.0239(2) 0.0297(3) 0.0350(3) 0.0051(2) 0.0053(2) 0.0010(2) P(1) 0.0267(5) 0.0276(5) 0.0313(4) -0.0003(4) 0.0033(4) 0.0012(4) O(1) 0.023(2) 0.031(2) 0.032(2) 0.0000 0.000(1) 0.0000 O(2) 0.048(2) 0.033(1) 0.068(2) 0.014(1) 0.026(1) 0.003(1) O(3) 0.028(1) 0.047(2) 0.092(2) -0.006(1) 0.010(1) 0.005(1) O(4) 0.121(3) 0.043(2) 0.117(2) -0.007(2) 0.054(2) -0.033(2) O(5) 0.044(1) 0.071(2) 0.054(1) 0.005(1) 0.027(1) -0.005(1) O(6) 0.038(2) 0.074(3) 0.065(3) 0.0000 0.001(2) 0.0000 N(1) 0.026(1) 0.025(1) 0.035(1) 0.005(1) 0.006(1) 0.001(1) N(2) 0.022(1) 0.032(2) 0.041(2) 0.002(1) 0.004(1) 0.000(1) N(3) 0.033(2) 0.033(2) 0.044(2) 0.006(1) 0.006(1) -0.006(1) N(4) 0.024(1) 0.034(2) 0.037(2) 0.005(1) 0.011(1) 0.002(1) C(1) 0.028(2) 0.035(2) 0.032(2) 0.003(2) 0.003(1) 0.004(2) C(2) 0.029(2) 0.038(2) 0.037(2) 0.000(2) 0.005(2) 0.004(2) C(3) 0.039(2) 0.052(3) 0.050(2) -0.002(2) 0.016(2) 0.010(2) C(4) 0.049(3) 0.049(3) 0.062(3) -0.013(2) 0.012(2) 0.013(2) C(5) 0.055(3) 0.037(2) 0.054(2) -0.006(2) 0.002(2) 0.009(2) C(6) 0.043(2) 0.033(2) 0.039(2) 0.003(2) 0.004(2) 0.002(2) C(7) 0.030(2) 0.035(2) 0.035(2) 0.007(2) 0.009(2) 0.004(2) C(8) 0.022(2) 0.036(2) 0.038(2) 0.008(1) 0.005(1) 0.002(2) C(9) 0.041(2) 0.043(2) 0.049(2) -0.002(2) 0.014(2) 0.002(2) C(10) 0.034(2) 0.051(3) 0.071(3) 0.017(2) -0.005(2) -0.007(2) C(11) 0.030(2) 0.043(2) 0.043(2) -0.001(2) -0.004(2) 0.002(2) C(12) 0.035(2) 0.031(2) 0.055(2) 0.000(2) -0.005(2) 0.001(2) C(13) 0.038(2) 0.038(2) 0.066(3) 0.001(2) -0.006(2) 0.009(2) C(14) 0.054(3) 0.045(3) 0.071(3) -0.001(2) -0.024(2) -0.005(2) C(15) 0.051(2) 0.039(2) 0.059(2) 0.009(2) 0.009(2) -0.006(2) C(16) 0.044(2) 0.043(2) 0.044(2) 0.015(2) 0.013(2) -0.003(2) C(17) 0.072(4) 0.064(4) 0.102(5) 0.033(3) 0.045(3) 0.020(3) C(18) 0.084(4) 0.061(3) 0.055(3) -0.006(3) 0.008(3) -0.017(3) C(19) 0.031(2) 0.051(2) 0.036(2) 0.011(2) 0.007(2) 0.001(2) C(20) 0.027(2) 0.028(2) 0.033(2) 0.001(1) 0.005(1) 0.001(1) C(21) 0.048(2) 0.052(3) 0.031(2) 0.009(2) -0.005(2) -0.008(2) C(22) 0.064(3) 0.067(3) 0.045(2) 0.038(3) -0.013(2) -0.009(2) C(23) 0.079(3) 0.040(2) 0.045(2) 0.026(2) 0.003(2) -0.004(2) C(24) 0.056(3) 0.031(2) 0.055(2) 0.001(2) 0.004(2) -0.008(2) C(25) 0.030(2) 0.036(2) 0.055(2) -0.001(2) 0.001(2) -0.005(2) C(26) 0.026(2) 0.029(2) 0.035(2) 0.003(1) 0.001(1) -0.002(1) C(27) 0.046(2) 0.037(2) 0.046(2) 0.007(2) 0.000(2) -0.001(2) C(28) 0.053(3) 0.061(3) 0.050(3) 0.015(2) -0.017(2) -0.025(2) C(29) 0.032(2) 0.049(3) 0.081(3) -0.002(2) -0.008(2) -0.029(2) C(30) 0.041(2) 0.045(2) 0.073(3) -0.013(2) 0.004(2) -0.016(2) C(31) 0.038(2) 0.042(2) 0.043(2) -0.009(2) 0.004(2) -0.007(2) C(32) 0.025(2) 0.024(2) 0.030(2) -0.002(1) 0.000(1) -0.001(1) C(33) 0.032(2) 0.045(2) 0.041(2) 0.010(2) 0.007(2) 0.001(2) C(34) 0.058(3) 0.057(2) 0.029(2) 0.011(2) 0.011(2) 0.000(2) C(35) 0.049(2) 0.043(2) 0.035(2) 0.003(2) -0.008(2) -0.003(2) C(36) 0.035(2) 0.052(2) 0.051(2) 0.006(2) -0.001(2) 0.008(2) C(37) 0.035(2) 0.044(2) 0.034(2) 0.004(2) 0.006(2) 0.006(2) C(38) 0.026(2) 0.029(2) 0.028(2) 0.002(1) 0.005(1) 0.003(1) C(39) 0.032(2) 0.029(2) 0.052(2) 0.003(2) 0.011(2) 0.006(2) C(40) 0.040(2) 0.034(2) 0.065(3) -0.005(2) 0.012(2) 0.012(2) C(41) 0.034(2) 0.054(3) 0.047(2) 0.002(2) 0.015(2) 0.016(2) C(42) 0.047(2) 0.045(2) 0.040(2) 0.010(2) 0.016(2) 0.001(2) C(43) 0.050(2) 0.032(2) 0.041(2) 0.000(2) 0.011(2) 0.006(2) #------------------------------------------------------------------------------ _computing_data_collection 'CRYSTALCLEAR' _computing_cell_refinement 'CRYSTALCLEAR' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL97' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1) O(1) 1.7284(8) . . yes Fe(1) N(1) 1.875(2) . . yes Fe(1) N(2) 1.896(2) . . yes Fe(1) N(3) 1.903(3) . . yes Fe(1) N(4) 1.875(2) . . yes P(1) C(20) 1.796(3) . . yes P(1) C(26) 1.771(3) . . yes P(1) C(32) 1.800(3) . . yes P(1) C(38) 1.793(3) . . yes O(2) C(7) 1.216(4) . . yes O(3) C(11) 1.252(4) . . yes O(4) C(15) 1.242(4) . . yes O(5) C(19) 1.224(4) . . yes N(1) C(1) 1.393(4) . . yes N(1) C(7) 1.375(4) . . yes N(2) C(8) 1.482(4) . . yes N(2) C(11) 1.337(4) . . yes N(3) C(15) 1.338(4) . . yes N(3) C(16) 1.479(4) . . yes N(4) C(2) 1.389(4) . . yes N(4) C(19) 1.369(4) . . yes C(1) C(2) 1.418(4) . . yes C(1) C(6) 1.401(4) . . yes C(2) C(3) 1.401(5) . . yes C(3) C(4) 1.378(6) . . yes C(4) C(5) 1.381(6) . . yes C(5) C(6) 1.373(5) . . yes C(7) C(8) 1.531(4) . . yes C(8) C(9) 1.526(5) . . yes C(8) C(10) 1.539(5) . . yes C(11) C(12) 1.548(4) . . yes C(12) C(13) 1.531(5) . . yes C(12) C(14) 1.542(5) . . yes C(12) C(15) 1.545(5) . . yes C(16) C(17) 1.530(6) . . yes C(16) C(18) 1.528(6) . . yes C(16) C(19) 1.526(5) . . yes C(20) C(21) 1.357(5) . . yes C(20) C(25) 1.386(5) . . yes C(21) C(22) 1.386(6) . . yes C(22) C(23) 1.357(6) . . yes C(23) C(24) 1.357(6) . . yes C(24) C(25) 1.389(5) . . yes C(26) C(27) 1.387(5) . . yes C(26) C(31) 1.395(5) . . yes C(27) C(28) 1.393(6) . . yes C(28) C(29) 1.365(6) . . yes C(29) C(30) 1.370(6) . . yes C(30) C(31) 1.359(5) . . yes C(32) C(33) 1.384(4) . . yes C(32) C(37) 1.374(4) . . yes C(33) C(34) 1.383(5) . . yes C(34) C(35) 1.360(5) . . yes C(35) C(36) 1.373(5) . . yes C(36) C(37) 1.375(5) . . yes C(38) C(39) 1.382(4) . . yes C(38) C(43) 1.388(4) . . yes C(39) C(40) 1.376(5) . . yes C(40) C(41) 1.360(5) . . yes C(41) C(42) 1.373(5) . . yes C(42) C(43) 1.374(5) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O(1) Fe(1) N(1) 104.4(1) . . . yes O(1) Fe(1) N(2) 104.16(7) . . . yes O(1) Fe(1) N(3) 105.5(1) . . . yes O(1) Fe(1) N(4) 107.52(8) . . . yes N(1) Fe(1) N(2) 84.11(10) . . . yes N(1) Fe(1) N(3) 149.4(1) . . . yes N(1) Fe(1) N(4) 81.6(1) . . . yes N(2) Fe(1) N(3) 94.6(1) . . . yes N(2) Fe(1) N(4) 147.6(1) . . . yes N(3) Fe(1) N(4) 83.5(1) . . . yes C(20) P(1) C(26) 110.0(1) . . . yes C(20) P(1) C(32) 108.9(1) . . . yes C(20) P(1) C(38) 108.2(1) . . . yes C(26) P(1) C(32) 111.5(1) . . . yes C(26) P(1) C(38) 108.9(1) . . . yes C(32) P(1) C(38) 109.2(1) . . . yes Fe(1) O(1) Fe(1) 151.4(2) . . 2_656 yes Fe(1) N(1) C(1) 116.1(2) . . . yes Fe(1) N(1) C(7) 118.4(2) . . . yes C(1) N(1) C(7) 125.2(2) . . . yes Fe(1) N(2) C(8) 114.9(2) . . . yes Fe(1) N(2) C(11) 126.2(2) . . . yes C(8) N(2) C(11) 117.6(2) . . . yes Fe(1) N(3) C(15) 125.9(2) . . . yes Fe(1) N(3) C(16) 116.3(2) . . . yes C(15) N(3) C(16) 117.9(3) . . . yes Fe(1) N(4) C(2) 115.9(2) . . . yes Fe(1) N(4) C(19) 118.4(2) . . . yes C(2) N(4) C(19) 125.7(3) . . . yes N(1) C(1) C(2) 111.8(3) . . . yes N(1) C(1) C(6) 128.3(3) . . . yes C(2) C(1) C(6) 119.9(3) . . . yes N(4) C(2) C(1) 111.8(3) . . . yes N(4) C(2) C(3) 128.7(3) . . . yes C(1) C(2) C(3) 119.4(3) . . . yes C(2) C(3) C(4) 119.0(3) . . . yes C(3) C(4) C(5) 121.4(4) . . . yes C(4) C(5) C(6) 120.9(3) . . . yes C(1) C(6) C(5) 119.2(3) . . . yes O(2) C(7) N(1) 125.3(3) . . . yes O(2) C(7) C(8) 122.5(3) . . . yes N(1) C(7) C(8) 112.2(3) . . . yes N(2) C(8) C(7) 108.2(2) . . . yes N(2) C(8) C(9) 110.9(3) . . . yes N(2) C(8) C(10) 112.3(3) . . . yes C(7) C(8) C(9) 107.9(3) . . . yes C(7) C(8) C(10) 106.4(3) . . . yes C(9) C(8) C(10) 110.9(3) . . . yes O(3) C(11) N(2) 123.5(3) . . . yes O(3) C(11) C(12) 116.7(3) . . . yes N(2) C(11) C(12) 119.8(3) . . . yes C(11) C(12) C(13) 105.2(3) . . . yes C(11) C(12) C(14) 108.5(3) . . . yes C(11) C(12) C(15) 118.4(3) . . . yes C(13) C(12) C(14) 108.3(3) . . . yes C(13) C(12) C(15) 107.0(3) . . . yes C(14) C(12) C(15) 109.0(3) . . . yes O(4) C(15) N(3) 123.7(3) . . . yes O(4) C(15) C(12) 116.0(3) . . . yes N(3) C(15) C(12) 120.1(3) . . . yes N(3) C(16) C(17) 113.1(3) . . . yes N(3) C(16) C(18) 112.0(3) . . . yes N(3) C(16) C(19) 107.7(3) . . . yes C(17) C(16) C(18) 111.3(4) . . . yes C(17) C(16) C(19) 106.8(3) . . . yes C(18) C(16) C(19) 105.5(3) . . . yes O(5) C(19) N(4) 125.0(3) . . . yes O(5) C(19) C(16) 121.9(3) . . . yes N(4) C(19) C(16) 113.0(3) . . . yes P(1) C(20) C(21) 121.6(2) . . . yes P(1) C(20) C(25) 119.1(2) . . . yes C(21) C(20) C(25) 119.1(3) . . . yes C(20) C(21) C(22) 120.4(3) . . . yes C(21) C(22) C(23) 119.9(4) . . . yes C(22) C(23) C(24) 121.0(4) . . . yes C(23) C(24) C(25) 119.1(3) . . . yes C(20) C(25) C(24) 120.4(3) . . . yes P(1) C(26) C(27) 120.6(2) . . . yes P(1) C(26) C(31) 120.7(2) . . . yes C(27) C(26) C(31) 118.6(3) . . . yes C(26) C(27) C(28) 119.5(3) . . . yes C(27) C(28) C(29) 120.3(4) . . . yes C(28) C(29) C(30) 120.5(4) . . . yes C(29) C(30) C(31) 120.0(4) . . . yes C(26) C(31) C(30) 121.1(3) . . . yes P(1) C(32) C(33) 120.0(2) . . . yes P(1) C(32) C(37) 120.4(2) . . . yes C(33) C(32) C(37) 119.5(3) . . . yes C(32) C(33) C(34) 119.4(3) . . . yes C(33) C(34) C(35) 121.2(3) . . . yes C(34) C(35) C(36) 118.8(3) . . . yes C(35) C(36) C(37) 121.3(3) . . . yes C(32) C(37) C(36) 119.7(3) . . . yes P(1) C(38) C(39) 120.5(2) . . . yes P(1) C(38) C(43) 120.9(2) . . . yes C(39) C(38) C(43) 118.5(3) . . . yes C(38) C(39) C(40) 120.6(3) . . . yes C(39) C(40) C(41) 120.6(3) . . . yes C(40) C(41) C(42) 119.5(3) . . . yes C(41) C(42) C(43) 120.6(3) . . . yes C(38) C(43) C(42) 120.2(3) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Fe(1) O(1) Fe(1) N(1) -17.00(7) . . 2_656 2_656 yes Fe(1) O(1) Fe(1) N(2) -104.45(8) . . 2_656 2_656 yes Fe(1) O(1) Fe(1) N(3) 156.62(8) . . 2_656 2_656 yes Fe(1) O(1) Fe(1) N(4) 68.61(9) . . 2_656 2_656 yes Fe(1) N(1) C(1) C(2) 10.2(3) . . . . yes Fe(1) N(1) C(1) C(6) -171.8(2) . . . . yes Fe(1) N(1) C(7) O(2) -179.1(2) . . . . yes Fe(1) N(1) C(7) C(8) -1.8(3) . . . . yes Fe(1) N(2) C(8) C(7) 15.4(3) . . . . yes Fe(1) N(2) C(8) C(9) -102.8(3) . . . . yes Fe(1) N(2) C(8) C(10) 132.5(2) . . . . yes Fe(1) N(2) C(11) O(3) 168.5(2) . . . . yes Fe(1) N(2) C(11) C(12) -7.8(4) . . . . yes Fe(1) N(3) C(15) O(4) -176.9(3) . . . . yes Fe(1) N(3) C(15) C(12) -1.4(4) . . . . yes Fe(1) N(3) C(16) C(17) 114.7(3) . . . . yes Fe(1) N(3) C(16) C(18) -118.6(3) . . . . yes Fe(1) N(3) C(16) C(19) -3.0(3) . . . . yes Fe(1) N(4) C(2) C(1) -13.6(3) . . . . yes Fe(1) N(4) C(2) C(3) 168.6(3) . . . . yes Fe(1) N(4) C(19) O(5) -171.9(2) . . . . yes Fe(1) N(4) C(19) C(16) 11.1(3) . . . . yes P(1) C(20) C(21) C(22) 173.8(3) . . . . yes P(1) C(20) C(25) C(24) -173.7(3) . . . . yes P(1) C(26) C(27) C(28) 177.0(3) . . . . yes P(1) C(26) C(31) C(30) -177.1(3) . . . . yes P(1) C(32) C(33) C(34) 178.8(3) . . . . yes P(1) C(32) C(37) C(36) -179.6(3) . . . . yes P(1) C(38) C(39) C(40) -176.4(3) . . . . yes P(1) C(38) C(43) C(42) 176.3(2) . . . . yes O(1) Fe(1) N(1) C(1) 92.0(2) . . . . yes O(1) Fe(1) N(1) C(7) -94.5(2) . . . . yes O(1) Fe(1) N(2) C(8) 89.8(2) . . . . yes O(1) Fe(1) N(2) C(11) -76.6(3) . . . . yes O(1) Fe(1) N(3) C(15) 80.4(3) . . . . yes O(1) Fe(1) N(3) C(16) -99.4(2) . . . . yes O(1) Fe(1) N(4) C(2) -87.2(2) . . . . yes O(1) Fe(1) N(4) C(19) 94.0(2) . . . . yes O(1) Fe(1) N(1) C(1) 92.0(2) . 2_656 2_656 2_656 yes O(1) Fe(1) N(1) C(7) -94.5(2) . 2_656 2_656 2_656 yes O(1) Fe(1) N(2) C(8) 89.8(2) . 2_656 2_656 2_656 yes O(1) Fe(1) N(2) C(11) -76.6(3) . 2_656 2_656 2_656 yes O(1) Fe(1) N(3) C(15) 80.4(3) . 2_656 2_656 2_656 yes O(1) Fe(1) N(3) C(16) -99.4(2) . 2_656 2_656 2_656 yes O(1) Fe(1) N(4) C(2) -87.2(2) . 2_656 2_656 2_656 yes O(1) Fe(1) N(4) C(19) 94.0(2) . 2_656 2_656 2_656 yes O(2) C(7) N(1) C(1) -6.3(5) . . . . yes O(2) C(7) C(8) N(2) 168.9(3) . . . . yes O(2) C(7) C(8) C(9) -71.1(4) . . . . yes O(2) C(7) C(8) C(10) 48.0(4) . . . . yes O(3) C(11) N(2) C(8) 2.4(4) . . . . yes O(3) C(11) C(12) C(13) -86.1(3) . . . . yes O(3) C(11) C(12) C(14) 29.6(4) . . . . yes O(3) C(11) C(12) C(15) 154.4(3) . . . . yes O(4) C(15) N(3) C(16) 3.0(5) . . . . yes O(4) C(15) C(12) C(11) -150.3(3) . . . . yes O(4) C(15) C(12) C(13) 91.2(4) . . . . yes O(4) C(15) C(12) C(14) -25.8(4) . . . . yes O(5) C(19) N(4) C(2) 9.4(5) . . . . yes O(5) C(19) C(16) N(3) 178.0(3) . . . . yes O(5) C(19) C(16) C(17) 56.3(4) . . . . yes O(5) C(19) C(16) C(18) -62.2(4) . . . . yes N(1) Fe(1) N(2) C(8) -13.6(2) . . . . yes N(1) Fe(1) N(2) C(11) 180.0(3) . . . . yes N(1) Fe(1) N(3) C(15) -111.8(3) . . . . yes N(1) Fe(1) N(3) C(16) 68.4(3) . . . . yes N(1) Fe(1) N(4) C(2) 15.3(2) . . . . yes N(1) Fe(1) N(4) C(19) -163.5(2) . . . . yes N(1) C(1) C(2) N(4) 2.1(3) . . . . yes N(1) C(1) C(2) C(3) -179.8(3) . . . . yes N(1) C(1) C(6) C(5) -179.3(3) . . . . yes N(1) C(7) C(8) N(2) -8.5(3) . . . . yes N(1) C(7) C(8) C(9) 111.5(3) . . . . yes N(1) C(7) C(8) C(10) -129.4(3) . . . . yes N(2) Fe(1) N(1) C(1) -164.9(2) . . . . yes N(2) Fe(1) N(1) C(7) 8.6(2) . . . . yes N(2) Fe(1) N(3) C(15) -25.6(3) . . . . yes N(2) Fe(1) N(3) C(16) 154.5(2) . . . . yes N(2) Fe(1) N(4) C(2) 80.1(3) . . . . yes N(2) Fe(1) N(4) C(19) -98.7(3) . . . . yes N(2) C(11) C(12) C(13) 90.4(3) . . . . yes N(2) C(11) C(12) C(14) -153.8(3) . . . . yes N(2) C(11) C(12) C(15) -29.0(4) . . . . yes N(3) Fe(1) N(1) C(1) -75.9(3) . . . . yes N(3) Fe(1) N(1) C(7) 97.6(3) . . . . yes N(3) Fe(1) N(2) C(8) -162.9(2) . . . . yes N(3) Fe(1) N(2) C(11) 30.7(3) . . . . yes N(3) Fe(1) N(4) C(2) 168.5(2) . . . . yes N(3) Fe(1) N(4) C(19) -10.3(2) . . . . yes N(3) C(15) C(12) C(11) 33.9(4) . . . . yes N(3) C(15) C(12) C(13) -84.6(4) . . . . yes N(3) C(15) C(12) C(14) 158.4(3) . . . . yes N(3) C(16) C(19) N(4) -4.8(3) . . . . yes N(4) Fe(1) N(1) C(1) -14.0(2) . . . . yes N(4) Fe(1) N(1) C(7) 159.4(2) . . . . yes N(4) Fe(1) N(2) C(8) -77.8(3) . . . . yes N(4) Fe(1) N(2) C(11) 115.8(3) . . . . yes N(4) Fe(1) N(3) C(15) -173.1(3) . . . . yes N(4) Fe(1) N(3) C(16) 7.0(2) . . . . yes N(4) C(2) C(1) C(6) -176.0(3) . . . . yes N(4) C(2) C(3) C(4) 176.8(3) . . . . yes N(4) C(19) C(16) C(17) -126.5(3) . . . . yes N(4) C(19) C(16) C(18) 114.9(3) . . . . yes C(1) N(1) C(7) C(8) 171.1(2) . . . . yes C(1) C(2) N(4) C(19) 165.1(3) . . . . yes C(1) C(2) C(3) C(4) -0.9(5) . . . . yes C(1) C(6) C(5) C(4) 0.0(5) . . . . yes C(2) N(4) C(19) C(16) -167.6(3) . . . . yes C(2) C(1) N(1) C(7) -162.8(3) . . . . yes C(2) C(1) C(6) C(5) -1.5(5) . . . . yes C(2) C(3) C(4) C(5) -0.7(6) . . . . yes C(3) C(2) N(4) C(19) -12.7(5) . . . . yes C(3) C(2) C(1) C(6) 2.0(4) . . . . yes C(3) C(4) C(5) C(6) 1.2(6) . . . . yes C(6) C(1) N(1) C(7) 15.2(5) . . . . yes C(7) C(8) N(2) C(11) -177.0(2) . . . . yes C(8) N(2) C(11) C(12) -173.9(3) . . . . yes C(9) C(8) N(2) C(11) 64.9(3) . . . . yes C(10) C(8) N(2) C(11) -59.8(4) . . . . yes C(12) C(15) N(3) C(16) 178.4(3) . . . . yes C(15) N(3) C(16) C(17) -65.1(4) . . . . yes C(15) N(3) C(16) C(18) 61.6(4) . . . . yes C(15) N(3) C(16) C(19) 177.1(3) . . . . yes C(20) P(1) C(26) C(27) -84.7(3) . . . . yes C(20) P(1) C(26) C(31) 91.5(3) . . . . yes C(20) P(1) C(32) C(33) -35.7(3) . . . . yes C(20) P(1) C(32) C(37) 145.5(2) . . . . yes C(20) P(1) C(38) C(39) -11.7(3) . . . . yes C(20) P(1) C(38) C(43) 171.2(2) . . . . yes C(20) C(21) C(22) C(23) -0.9(6) . . . . yes C(20) C(25) C(24) C(23) 0.4(6) . . . . yes C(21) C(20) P(1) C(26) 20.6(3) . . . . yes C(21) C(20) P(1) C(32) 143.1(3) . . . . yes C(21) C(20) P(1) C(38) -98.3(3) . . . . yes C(21) C(20) C(25) C(24) 1.4(5) . . . . yes C(21) C(22) C(23) C(24) 2.7(6) . . . . yes C(22) C(21) C(20) C(25) -1.2(5) . . . . yes C(22) C(23) C(24) C(25) -2.5(6) . . . . yes C(25) C(20) P(1) C(26) -164.5(3) . . . . yes C(25) C(20) P(1) C(32) -42.0(3) . . . . yes C(25) C(20) P(1) C(38) 76.7(3) . . . . yes C(26) P(1) C(32) C(33) 85.9(3) . . . . yes C(26) P(1) C(32) C(37) -92.9(3) . . . . yes C(26) P(1) C(38) C(39) -131.3(2) . . . . yes C(26) P(1) C(38) C(43) 51.6(3) . . . . yes C(26) C(27) C(28) C(29) -0.6(6) . . . . yes C(26) C(31) C(30) C(29) 0.8(6) . . . . yes C(27) C(26) P(1) C(32) 154.4(3) . . . . yes C(27) C(26) P(1) C(38) 33.8(3) . . . . yes C(27) C(26) C(31) C(30) -0.9(5) . . . . yes C(27) C(28) C(29) C(30) 0.4(6) . . . . yes C(28) C(27) C(26) C(31) 0.8(5) . . . . yes C(28) C(29) C(30) C(31) -0.6(6) . . . . yes C(31) C(26) P(1) C(32) -29.5(3) . . . . yes C(31) C(26) P(1) C(38) -150.1(2) . . . . yes C(32) P(1) C(38) C(39) 106.7(3) . . . . yes C(32) P(1) C(38) C(43) -70.4(3) . . . . yes C(32) C(33) C(34) C(35) 1.1(5) . . . . yes C(32) C(37) C(36) C(35) 0.7(5) . . . . yes C(33) C(32) P(1) C(38) -153.7(2) . . . . yes C(33) C(32) C(37) C(36) 1.5(5) . . . . yes C(33) C(34) C(35) C(36) 1.1(6) . . . . yes C(34) C(33) C(32) C(37) -2.4(5) . . . . yes C(34) C(35) C(36) C(37) -2.0(6) . . . . yes C(37) C(32) P(1) C(38) 27.5(3) . . . . yes C(38) C(39) C(40) C(41) 0.4(5) . . . . yes C(38) C(43) C(42) C(41) -0.1(5) . . . . yes C(39) C(38) C(43) C(42) -0.9(5) . . . . yes C(39) C(40) C(41) C(42) -1.4(5) . . . . yes C(40) C(39) C(38) C(43) 0.7(5) . . . . yes C(40) C(41) C(42) C(43) 1.2(5) . . . . yes C(40) C(41) C(42) C(43) 1.2(5) . . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Fe(1) Fe(1) 3.3497(9) . 2_656 ? O(1) N(1) 2.848(3) . 2_656 ? O(1) N(2) 2.862(2) . 2_656 ? O(1) N(3) 2.894(3) . 2_656 ? O(1) N(4) 2.908(3) . 2_656 ? O(1) C(13) 3.400(4) . 2_656 ? O(1) C(11) 3.578(3) . 2_656 ? O(3) C(35) 3.408(4) . 3_566 ? O(4) C(37) 3.270(4) . 5_545 ? O(4) C(43) 3.411(4) . 5_545 ? O(5) C(33) 3.340(4) . 3_666 ? O(6) C(29) 3.339(5) . 5_445 ? O(6) C(29) 3.339(5) . 6_546 ? N(1) C(1) 3.485(4) . 2_656 ? N(1) N(1) 3.557(4) . 2_656 ? N(4) C(9) 3.524(5) . 2_656 ? C(1) C(1) 3.461(5) . 2_656 ? C(1) C(6) 3.569(4) . 2_656 ? C(4) C(23) 3.567(6) . 3_666 ? C(6) C(6) 3.115(6) . 2_656 ? C(13) C(13) 3.592(8) . 2_656 ? C(17) C(31) 3.565(7) . 5_545 ? C(25) C(39) 3.596(5) . 3_566 ? #------------------------------------------------------------------------------