#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/8/8000054.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8000054 loop_ _publ_author_name 'Haruna Torigoe' 'Hiroaki Hagiwara' 'Shinobu Arata' 'Masahiro Yamada' 'Naohide Matsumoto' _publ_section_title ; Steep Spin-crossover and LIESST Effect of a New Fe(II) Complex with a Tridentate Ligand Derived from 2-Phenyl-4-formylimidazole and N-Methylethylenediamine ; _journal_issue 7 _journal_name_full 'Chemistry Letters' _journal_page_first 956 _journal_volume 34 _journal_year 2005 _chemical_formula_moiety 'C26 H32 Cl2 Fe N8 O8 ' _chemical_formula_sum 'C26 H32 Cl2 Fe N8 O8' _[local]_cod_chemical_formula_sum_orig 'C26 H32 Cl2 Fe N8 O8 ' _chemical_formula_weight 711.34 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 92.20(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.396(5) _cell_length_b 19.372(7) _cell_length_c 12.711(6) _cell_measurement_reflns_used 18673 _cell_measurement_temperature 130.1 _cell_measurement_theta_max 27.5 _cell_measurement_theta_min 3.1 _cell_volume 3050(2) _computing_cell_refinement PROCESS-AUTO _computing_data_collection PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_publication_material 'CrystalStructure 3.6.0' _computing_structure_refinement CRYSTALS _computing_structure_solution SIR92 _diffrn_detector_area_resol_mean 10.00 _diffrn_measured_fraction_theta_full 0.9935 _diffrn_measured_fraction_theta_max 0.9935 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.051 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 28108 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 0.731 _exptl_absorpt_correction_T_max 0.826 _exptl_absorpt_correction_T_min 0.459 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 1472.00 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.26 _refine_diff_density_max 1.51 _refine_diff_density_min -1.19 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 438 _refine_ls_number_reflns 6957 _refine_ls_R_factor_gt 0.0680 _refine_ls_shift/su_max 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[0.0019Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.1850 _reflns_number_gt 3556 _reflns_number_total 6957 _reflns_threshold_expression F^2^>2.0\s(F^2^) 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 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 Fe(1) Fe 0.24434(5) 0.11217(3) 0.23598(5) 0.0412(2) Uani 1.00 1 d . Cl(1) Cl -0.1324(1) -0.40576(6) 0.08274(9) 0.0542(4) Uani 1.00 1 d . Cl(2) Cl -0.0598(1) -0.17013(6) 0.3496(1) 0.0600(4) Uani 1.00 1 d . O(1) O -0.1388(4) -0.4610(2) 0.1548(3) 0.082(1) Uani 1.00 1 d . O(2) O -0.2245(4) -0.3701(4) 0.0761(8) 0.239(4) Uani 1.00 1 d . O(3) O -0.0504(4) -0.3570(2) 0.1124(4) 0.095(2) Uani 1.00 1 d . O(4) O -0.101(1) -0.4304(3) -0.0114(5) 0.238(4) Uani 1.00 1 d . O(5) O -0.1139(5) -0.2239(2) 0.3900(6) 0.143(2) Uani 1.00 1 d . O(6) O -0.1320(4) -0.1168(2) 0.3094(3) 0.073(1) Uani 1.00 1 d . O(7) O 0.0113(7) -0.1418(3) 0.4216(6) 0.197(3) Uani 1.00 1 d . O(8) O 0.0032(5) -0.1907(3) 0.2639(5) 0.145(3) Uani 1.00 1 d . N(1) N 0.1723(3) 0.1348(2) -0.0913(3) 0.043(1) Uani 1.00 1 d . N(2) N 0.2075(3) 0.1234(2) 0.0794(3) 0.0369(9) Uani 1.00 1 d . N(3) N 0.2549(3) 0.2108(2) 0.2242(3) 0.047(1) Uani 1.00 1 d . N(4) N 0.2841(4) 0.1330(2) 0.3908(3) 0.069(1) Uani 1.00 1 d . N(5) N -0.0690(3) 0.1002(2) 0.3494(3) 0.045(1) Uani 1.00 1 d . N(6) N 0.0898(3) 0.1040(2) 0.2775(3) 0.040(1) Uani 1.00 1 d . N(7) N 0.2377(3) 0.0142(2) 0.2572(3) 0.043(1) Uani 1.00 1 d . N(8) N 0.4022(3) 0.0899(2) 0.2051(3) 0.052(1) Uani 1.00 1 d . C(1) C 0.1208(3) -0.0272(2) 0.0418(3) 0.041(1) Uani 1.00 1 d . C(2) C 0.1206(4) -0.0982(2) 0.0273(4) 0.051(1) Uani 1.00 1 d . C(3) C 0.1766(4) -0.1275(2) -0.0535(4) 0.052(1) Uani 1.00 1 d . C(4) C 0.2299(4) -0.0858(2) -0.1229(4) 0.048(1) Uani 1.00 1 d . C(5) C 0.2306(4) -0.0151(2) -0.1102(3) 0.043(1) Uani 1.00 1 d . C(6) C 0.1778(3) 0.0145(2) -0.0260(3) 0.035(1) Uani 1.00 1 d . C(7) C 0.1845(3) 0.0890(2) -0.0099(3) 0.036(1) Uani 1.00 1 d . C(8) C 0.1897(4) 0.2003(2) -0.0537(4) 0.047(1) Uani 1.00 1 d . C(9) C 0.2118(3) 0.1933(2) 0.0505(3) 0.039(1) Uani 1.00 1 d . C(10) C 0.2393(4) 0.2398(2) 0.1346(4) 0.044(1) Uani 1.00 1 d . C(11) C 0.2821(5) 0.2500(3) 0.3201(4) 0.071(2) Uani 1.00 1 d . C(12) C 0.2826(8) 0.2032(3) 0.4062(4) 0.107(3) Uani 1.00 1 d . C(13) C 0.2801(6) 0.0858(3) 0.4741(4) 0.078(2) Uani 1.00 1 d . C(14) C -0.0025(3) 0.2394(2) 0.1791(3) 0.039(1) Uani 1.00 1 d . C(15) C -0.0218(4) 0.3080(2) 0.1550(4) 0.045(1) Uani 1.00 1 d . C(16) C -0.0544(4) 0.3527(2) 0.2316(4) 0.050(1) Uani 1.00 1 d . C(17) C -0.0676(4) 0.3289(2) 0.3317(4) 0.053(1) Uani 1.00 1 d . C(18) C -0.0490(4) 0.2590(2) 0.3578(4) 0.055(1) Uani 1.00 1 d . C(19) C -0.0148(4) 0.2144(2) 0.2794(3) 0.042(1) Uani 1.00 1 d . C(20) C 0.0045(4) 0.1409(2) 0.3024(3) 0.042(1) Uani 1.00 1 d . C(21) C -0.0305(4) 0.0346(2) 0.3547(4) 0.049(1) Uani 1.00 1 d . C(22) C 0.0673(4) 0.0359(2) 0.3101(3) 0.045(1) Uani 1.00 1 d . C(23) C 0.1532(4) -0.0125(2) 0.2957(4) 0.047(1) Uani 1.00 1 d . C(24) C 0.3361(4) -0.0258(2) 0.2403(4) 0.051(1) Uani 1.00 1 d . C(25) C 0.4021(4) 0.0178(2) 0.1684(4) 0.053(1) Uani 1.00 1 d . C(26) C 0.4600(4) 0.1351(3) 0.1348(5) 0.075(2) Uani 1.00 1 d . H(1) H 0.0825 -0.0073 0.0974 0.049 Uiso 1.00 1 c R H(2) H 0.0817 -0.1269 0.0731 0.060 Uiso 1.00 1 c R H(3) H 0.1785 -0.1763 -0.0612 0.061 Uiso 1.00 1 c R H(4) H 0.2663 -0.1060 -0.1797 0.057 Uiso 1.00 1 c R H(5) H 0.2669 0.0133 -0.1584 0.052 Uiso 1.00 1 c R H(6) H 0.1546 0.1231 -0.1625 0.052 Uiso 1.00 1 c R H(7) H 0.1869 0.2420 -0.0929 0.057 Uiso 1.00 1 c R H(8) H 0.2455 0.2882 0.1247 0.053 Uiso 1.00 1 c R H(9) H 0.3513 0.2705 0.3151 0.085 Uiso 1.00 1 c R H(10) H 0.2297 0.2850 0.3297 0.085 Uiso 1.00 1 c R H(11) H 0.3449 0.2139 0.4489 0.128 Uiso 1.00 1 c R H(12) H 0.2197 0.2129 0.4439 0.128 Uiso 1.00 1 c R H(13) H 0.3599 0.1298 0.3835 0.082 Uiso 1.00 1 c R H(14) H 0.3350 0.0965 0.5257 0.093 Uiso 1.00 1 c R H(15) H 0.2911 0.0404 0.4483 0.093 Uiso 1.00 1 c R H(16) H 0.2112 0.0889 0.5040 0.093 Uiso 1.00 1 c R H(17) H 0.0196 0.2089 0.1255 0.047 Uiso 1.00 1 c R H(18) H -0.0126 0.3243 0.0854 0.054 Uiso 1.00 1 c R H(19) H -0.0677 0.3999 0.2152 0.060 Uiso 1.00 1 c R H(20) H -0.0896 0.3599 0.3845 0.063 Uiso 1.00 1 c R H(21) H -0.0596 0.2427 0.4271 0.066 Uiso 1.00 1 c R H(22) H -0.1363 0.1152 0.3745 0.054 Uiso 1.00 1 c R H(23) H -0.0651 -0.0044 0.3837 0.058 Uiso 1.00 1 c R H(24) H 0.1479 -0.0600 0.3130 0.056 Uiso 1.00 1 c R H(25) H 0.3746 -0.0336 0.3053 0.061 Uiso 1.00 1 c R H(26) H 0.3186 -0.0688 0.2081 0.061 Uiso 1.00 1 c R H(27) H 0.4741 0.0009 0.1691 0.063 Uiso 1.00 1 c R H(28) H 0.3716 0.0155 0.0988 0.063 Uiso 1.00 1 c R H(29) H 0.4413 0.0906 0.2709 0.062 Uiso 1.00 1 c R H(30) H 0.5345 0.1355 0.1552 0.090 Uiso 1.00 1 c R H(31) H 0.4318 0.1806 0.1389 0.090 Uiso 1.00 1 c R H(32) H 0.4509 0.1183 0.0648 0.090 Uiso 1.00 1 c 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 Fe(1) 0.0496(4) 0.0369(3) 0.0362(4) -0.0025(3) -0.0109(3) 0.0006(3) Cl(1) 0.0654(8) 0.0580(7) 0.0390(6) -0.0033(6) -0.0012(6) 0.0032(5) Cl(2) 0.0747(9) 0.0491(7) 0.0547(8) 0.0005(6) -0.0184(7) 0.0015(6) O(1) 0.136(4) 0.054(2) 0.057(2) 0.020(2) 0.016(2) 0.012(2) O(2) 0.047(3) 0.183(6) 0.49(1) -0.006(3) -0.001(5) 0.236(8) O(3) 0.083(3) 0.079(3) 0.118(4) -0.014(2) -0.051(3) 0.009(3) O(4) 0.51(2) 0.133(5) 0.078(4) -0.172(7) 0.116(7) -0.050(4) O(5) 0.112(4) 0.081(3) 0.238(7) 0.002(3) 0.030(4) 0.073(4) O(6) 0.111(3) 0.057(2) 0.050(2) 0.027(2) -0.008(2) -0.000(2) O(7) 0.284(9) 0.130(5) 0.164(6) -0.084(5) -0.169(6) 0.059(4) O(8) 0.149(5) 0.153(5) 0.135(5) 0.087(4) 0.032(4) 0.028(4) N(1) 0.051(2) 0.044(2) 0.034(2) 0.002(2) -0.003(2) 0.006(2) N(2) 0.040(2) 0.034(2) 0.035(2) 0.001(1) -0.005(2) 0.004(1) N(3) 0.051(2) 0.041(2) 0.048(2) -0.007(2) -0.010(2) -0.003(2) N(4) 0.111(4) 0.047(2) 0.047(3) -0.005(2) -0.027(2) -0.001(2) N(5) 0.048(2) 0.046(2) 0.042(2) -0.004(2) 0.000(2) 0.001(2) N(6) 0.050(2) 0.035(2) 0.033(2) 0.000(2) -0.005(2) 0.002(1) N(7) 0.054(2) 0.038(2) 0.036(2) 0.003(2) -0.011(2) 0.000(2) N(8) 0.049(2) 0.049(2) 0.056(3) -0.002(2) -0.023(2) 0.002(2) C(1) 0.040(2) 0.044(2) 0.038(2) -0.004(2) -0.010(2) 0.005(2) C(2) 0.051(3) 0.049(3) 0.052(3) -0.009(2) -0.017(2) 0.012(2) C(3) 0.058(3) 0.039(2) 0.055(3) 0.001(2) -0.022(2) -0.009(2) C(4) 0.051(3) 0.048(2) 0.045(3) 0.009(2) -0.011(2) -0.012(2) C(5) 0.042(3) 0.050(3) 0.038(2) 0.002(2) -0.005(2) -0.001(2) C(6) 0.032(2) 0.041(2) 0.032(2) 0.001(2) -0.011(2) 0.001(2) C(7) 0.037(2) 0.043(2) 0.028(2) 0.002(2) -0.004(2) 0.005(2) C(8) 0.055(3) 0.041(2) 0.046(3) 0.005(2) 0.003(2) 0.008(2) C(9) 0.040(2) 0.034(2) 0.044(3) 0.002(2) 0.003(2) 0.007(2) C(10) 0.043(3) 0.036(2) 0.053(3) -0.002(2) -0.001(2) 0.003(2) C(11) 0.101(5) 0.054(3) 0.057(3) -0.018(3) -0.022(3) -0.010(3) C(12) 0.23(1) 0.046(3) 0.045(3) 0.015(4) -0.035(4) -0.015(3) C(13) 0.129(6) 0.064(3) 0.039(3) 0.001(4) -0.013(3) 0.001(3) C(14) 0.040(2) 0.041(2) 0.037(2) -0.001(2) -0.005(2) -0.000(2) C(15) 0.040(3) 0.050(3) 0.045(3) -0.006(2) -0.004(2) 0.007(2) C(16) 0.044(3) 0.043(3) 0.062(3) -0.004(2) -0.003(2) 0.003(2) C(17) 0.063(3) 0.043(3) 0.052(3) 0.009(2) 0.005(2) -0.003(2) C(18) 0.078(4) 0.048(3) 0.038(3) -0.004(3) 0.004(2) 0.001(2) C(19) 0.049(3) 0.039(2) 0.037(2) -0.001(2) -0.004(2) 0.003(2) C(20) 0.053(3) 0.044(2) 0.029(2) -0.007(2) -0.006(2) 0.001(2) C(21) 0.062(3) 0.042(2) 0.041(3) -0.007(2) -0.009(2) 0.008(2) C(22) 0.055(3) 0.041(2) 0.037(2) -0.004(2) -0.007(2) 0.005(2) C(23) 0.065(3) 0.036(2) 0.040(3) 0.001(2) -0.011(2) 0.007(2) C(24) 0.059(3) 0.047(3) 0.046(3) 0.009(2) -0.013(2) 0.004(2) C(25) 0.046(3) 0.055(3) 0.057(3) 0.007(2) -0.015(2) 0.004(2) C(26) 0.046(3) 0.063(3) 0.116(5) -0.002(3) 0.004(3) 0.012(3) 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) ; O O 0.011 0.006 ; 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) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N(3) Fe(1) N(2) 80.3(1) N(4) Fe(1) N(2) 162.5(1) N(6) Fe(1) N(2) 94.9(1) N(7) Fe(1) N(2) 103.5(1) N(8) Fe(1) N(2) 90.9(1) Fe(1) N(2) C(7) 143.9(3) Fe(1) N(2) C(9) 110.5(3) N(4) Fe(1) N(3) 82.2(2) N(6) Fe(1) N(3) 99.6(1) N(7) Fe(1) N(3) 176.2(2) N(8) Fe(1) N(3) 97.2(2) Fe(1) N(3) C(10) 119.9(3) Fe(1) N(3) C(11) 117.7(3) N(6) Fe(1) N(4) 87.7(2) N(7) Fe(1) N(4) 94.0(2) N(8) Fe(1) N(4) 91.7(2) Fe(1) N(4) C(12) 109.1(3) Fe(1) N(4) C(13) 125.6(3) N(7) Fe(1) N(6) 80.8(1) N(8) Fe(1) N(6) 162.9(1) Fe(1) N(6) C(20) 142.8(3) Fe(1) N(6) C(22) 110.5(3) N(8) Fe(1) N(7) 82.3(2) Fe(1) N(7) C(23) 119.5(3) Fe(1) N(7) C(24) 117.5(3) Fe(1) N(8) C(25) 105.6(3) Fe(1) N(8) C(26) 119.0(3) O(2) Cl(1) O(1) 111.3(4) O(3) Cl(1) O(1) 112.8(3) O(4) Cl(1) O(1) 109.2(3) O(3) Cl(1) O(2) 105.8(4) O(4) Cl(1) O(2) 113.7(6) O(4) Cl(1) O(3) 103.7(5) O(6) Cl(2) O(5) 112.1(3) O(7) Cl(2) O(5) 111.9(4) O(8) Cl(2) O(5) 111.7(4) O(7) Cl(2) O(6) 109.0(3) O(8) Cl(2) O(6) 106.3(3) O(8) Cl(2) O(7) 105.6(4) N(1) C(7) N(2) 109.4(3) N(1) C(7) C(6) 122.1(4) C(8) N(1) C(7) 109.0(3) N(1) C(8) C(9) 105.8(4) C(9) N(2) C(7) 105.6(3) N(2) C(7) C(6) 128.4(4) N(2) C(9) C(10) 115.0(4) N(2) C(9) C(8) 110.2(4) N(3) C(10) C(9) 114.4(4) C(11) N(3) C(10) 122.4(4) N(3) C(11) C(12) 107.7(4) N(4) C(12) C(11) 121.5(5) C(13) N(4) C(12) 122.5(4) N(5) C(20) N(6) 110.2(4) C(21) N(5) C(20) 108.9(4) N(5) C(20) C(19) 122.8(4) N(5) C(21) C(22) 106.3(4) C(22) N(6) C(20) 105.4(4) N(6) C(20) C(19) 126.9(4) N(6) C(22) C(23) 114.6(4) N(6) C(22) C(21) 109.1(4) N(7) C(23) C(22) 114.0(4) C(24) N(7) C(23) 122.6(4) N(7) C(24) C(25) 105.4(4) N(8) C(25) C(24) 109.5(4) C(26) N(8) C(25) 111.8(4) C(6) C(1) C(2) 119.4(4) C(1) C(2) C(3) 120.4(4) C(1) C(6) C(7) 121.0(4) C(1) C(6) C(5) 119.9(4) C(2) C(3) C(4) 119.9(4) C(3) C(4) C(5) 120.5(4) C(4) C(5) C(6) 119.7(4) C(5) C(6) C(7) 119.1(4) C(8) C(9) C(10) 134.8(4) C(19) C(14) C(15) 121.2(4) C(14) C(15) C(16) 120.1(4) C(14) C(19) C(20) 120.0(4) C(14) C(19) C(18) 119.3(4) C(15) C(16) C(17) 119.6(4) C(16) C(17) C(18) 121.3(4) C(17) C(18) C(19) 118.5(4) C(18) C(19) C(20) 120.6(4) C(21) C(22) C(23) 136.1(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe(1) N(2) 2.037(3) Fe(1) N(3) 1.922(4) Fe(1) N(4) 2.051(4) Fe(1) N(6) 2.012(4) Fe(1) N(7) 1.919(4) Fe(1) N(8) 2.057(4) Cl(1) O(1) 1.413(4) Cl(1) O(2) 1.335(6) Cl(1) O(3) 1.427(4) Cl(1) O(4) 1.360(7) Cl(2) O(5) 1.352(6) Cl(2) O(6) 1.448(4) Cl(2) O(7) 1.362(8) Cl(2) O(8) 1.420(7) N(1) C(7) 1.367(5) N(1) C(8) 1.370(6) N(2) C(7) 1.337(5) N(2) C(9) 1.403(5) N(3) C(10) 1.278(6) N(3) C(11) 1.464(6) N(4) C(12) 1.373(7) N(4) C(13) 1.401(7) N(5) C(20) 1.361(6) N(5) C(21) 1.358(6) N(6) C(20) 1.325(6) N(6) C(22) 1.415(5) N(7) C(23) 1.281(6) N(7) C(24) 1.468(6) N(8) C(25) 1.473(6) N(8) C(26) 1.458(7) C(1) C(2) 1.388(6) C(1) C(6) 1.392(6) C(2) C(1) 1.388(6) C(2) C(3) 1.383(7) C(3) C(4) 1.383(7) C(4) C(5) 1.378(6) C(5) C(6) 1.399(6) C(6) C(1) 1.392(6) C(6) C(7) 1.460(6) C(8) C(9) 1.349(6) C(9) C(10) 1.430(6) C(11) N(3) 1.464(6) C(11) C(12) 1.421(8) C(12) C(11) 1.421(8) C(14) C(15) 1.383(6) C(14) C(19) 1.378(6) C(15) C(16) 1.375(7) C(16) C(17) 1.369(7) C(17) C(18) 1.410(7) C(18) C(19) 1.396(6) C(19) C(20) 1.470(6) C(21) C(22) 1.358(7) C(22) C(23) 1.435(7) C(24) C(25) 1.508(7) loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Fe(1) C(7) 3.216(4) . Fe(1) C(9) 2.849(4) . Fe(1) C(10) 2.787(4) . Fe(1) C(11) 2.907(5) . Fe(1) C(12) 2.817(6) . Fe(1) C(13) 3.085(5) . Fe(1) C(20) 3.171(5) . Fe(1) C(22) 2.837(5) . Fe(1) C(23) 2.783(5) . Fe(1) C(24) 2.904(5) . Fe(1) C(25) 2.834(5) . Fe(1) C(26) 3.043(6) . Cl(2) N(1) 3.583(4) 55503 O(1) O(2) 2.270(8) . O(1) O(3) 2.366(6) . O(1) O(4) 2.262(7) . O(1) N(8) 3.514(6) 54502 O(1) C(4) 3.436(6) 44504 O(1) C(5) 3.482(6) 44504 O(1) C(13) 3.457(7) 44404 O(2) O(3) 2.204(7) . O(2) O(4) 2.26(1) . O(2) N(5) 2.822(7) 44502 O(2) C(8) 3.331(8) 55503 O(3) O(4) 2.193(8) . O(3) N(4) 3.308(7) 54502 O(3) N(8) 3.080(6) 54502 O(3) C(8) 3.558(6) 55503 O(3) C(12) 3.53(1) 54502 O(3) C(26) 3.365(8) 54502 O(4) C(13) 3.36(1) 44404 O(4) C(15) 3.386(9) 55503 O(4) C(24) 3.333(8) 44404 O(5) O(6) 2.323(6) . O(5) O(7) 2.248(9) . O(5) O(8) 2.294(9) . O(5) C(12) 3.42(1) 55603 O(5) C(26) 3.353(7) 54502 O(6) O(7) 2.288(9) . O(6) O(8) 2.295(7) . O(6) N(1) 2.819(5) 55503 O(6) C(13) 3.419(7) 55603 O(6) C(21) 3.234(6) . O(7) O(8) 2.216(9) . O(7) N(5) 3.077(8) 55603 O(7) C(20) 3.521(8) 55603 O(7) C(21) 3.555(8) . O(7) C(21) 3.521(8) 55603 O(7) C(23) 3.486(9) . O(8) N(1) 3.218(7) 55503 O(8) N(3) 3.553(7) 54502 O(8) C(8) 3.522(8) 55503 O(8) C(11) 3.125(9) 54502 N(1) Cl(2) 3.583(4) 55503 N(1) O(6) 2.819(5) 55503 N(1) O(8) 3.218(7) 55503 N(1) N(2) 2.207(5) . N(1) C(5) 3.004(6) . N(1) C(6) 2.474(5) . N(1) C(9) 2.169(5) . N(1) C(10) 3.591(6) . N(1) C(17) 3.478(6) 55404 N(2) N(3) 2.553(5) . N(2) N(6) 2.982(5) . N(2) N(7) 3.108(5) . N(2) N(8) 2.917(5) . N(2) C(1) 3.140(5) . N(2) C(6) 2.519(5) . N(2) C(8) 2.257(6) . N(2) C(10) 2.389(5) . N(2) C(25) 3.329(6) . N(2) C(26) 3.191(6) . N(3) O(8) 3.553(7) 55502 N(3) N(4) 2.613(6) . N(3) N(6) 3.005(5) . N(3) N(8) 2.986(5) . N(3) C(8) 3.599(6) . N(3) C(9) 2.278(6) . N(3) C(12) 2.330(7) . N(3) C(14) 3.268(6) . N(3) C(19) 3.444(6) . N(3) C(20) 3.562(6) . N(3) C(26) 3.182(7) . N(4) O(3) 3.308(7) 55502 N(4) N(6) 2.815(6) . N(4) N(7) 2.905(5) . N(4) N(8) 2.946(6) . N(4) C(11) 2.437(7) . N(4) C(22) 3.407(7) . N(4) C(23) 3.448(6) . N(5) O(2) 2.822(7) 45502 N(5) O(7) 3.077(8) 55603 N(5) N(6) 2.203(5) . N(5) C(4) 3.451(6) 55503 N(5) C(14) 3.574(5) . N(5) C(18) 3.087(6) . N(5) C(19) 2.486(5) . N(5) C(22) 2.174(6) . N(6) N(7) 2.548(5) . N(6) C(12) 3.431(8) . N(6) C(13) 3.388(7) . N(6) C(14) 3.105(5) . N(6) C(19) 2.502(5) . N(6) C(21) 2.260(6) . N(6) C(23) 2.398(6) . N(7) N(8) 2.617(5) . N(7) C(1) 3.152(5) . N(7) C(13) 3.113(6) . N(7) C(22) 2.280(6) . N(7) C(25) 2.368(6) . N(8) O(1) 3.514(6) 55502 N(8) O(3) 3.080(6) 55502 N(8) C(24) 2.434(6) . C(1) N(2) 3.140(5) . C(1) N(7) 3.152(5) . C(1) C(1) 3.312(6) 55503 C(1) C(3) 2.405(6) . C(1) C(4) 2.777(6) . C(1) C(5) 2.417(6) . C(1) C(7) 2.482(6) . C(1) C(23) 3.249(6) . C(2) C(4) 2.395(7) . C(2) C(5) 2.773(7) . C(2) C(6) 2.401(6) . C(3) C(1) 2.405(6) . C(3) C(5) 2.397(6) . C(3) C(6) 2.773(6) . C(3) C(14) 3.412(6) 55503 C(4) O(1) 3.436(6) 54404 C(4) N(5) 3.451(6) 55503 C(4) C(1) 2.777(6) . C(4) C(6) 2.402(6) . C(5) O(1) 3.482(6) 54404 C(5) C(1) 2.417(6) . C(5) C(7) 2.465(6) . C(7) C(1) 2.482(6) . C(7) C(8) 2.228(6) . C(7) C(9) 2.182(6) . C(7) C(10) 3.503(6) . C(8) O(2) 3.331(8) 55503 C(8) O(3) 3.558(6) 55503 C(8) O(8) 3.522(8) 55503 C(8) C(10) 2.566(6) . C(8) C(17) 3.440(7) 55404 C(8) C(18) 3.557(7) 55404 C(9) C(14) 3.296(6) . C(9) C(26) 3.411(7) . C(10) C(11) 2.405(7) . C(10) C(12) 3.544(7) . C(10) C(14) 3.072(6) . C(10) C(15) 3.516(6) . C(10) C(26) 3.405(7) . C(11) Fe(1) 2.907(5) . C(11) O(8) 3.125(9) 55502 C(11) N(4) 2.437(7) . C(11) C(10) 2.405(7) . C(12) O(3) 3.53(1) 55502 C(12) O(5) 3.42(1) 55603 C(12) C(13) 2.433(8) . C(13) O(1) 3.457(7) 54504 C(13) O(4) 3.36(1) 54504 C(13) O(6) 3.419(7) 55603 C(13) C(22) 3.437(8) . C(13) C(23) 3.312(7) . C(14) C(3) 3.412(6) 55503 C(14) C(16) 2.390(6) . C(14) C(17) 2.744(6) . C(14) C(18) 2.395(6) . C(14) C(20) 2.468(6) . C(15) O(4) 3.386(9) 55503 C(15) C(17) 2.372(7) . C(15) C(18) 2.780(7) . C(15) C(19) 2.406(6) . C(16) C(18) 2.422(7) . C(16) C(19) 2.787(6) . C(16) C(24) 3.594(6) 55502 C(17) N(1) 3.478(6) 45504 C(17) C(8) 3.440(7) 45504 C(17) C(19) 2.412(6) . C(18) C(8) 3.557(7) 45504 C(18) C(20) 2.491(6) . C(20) O(7) 3.521(8) 55603 C(20) C(21) 2.213(6) . C(20) C(22) 2.181(6) . C(20) C(23) 3.500(6) . C(21) O(7) 3.521(8) 55603 C(21) C(23) 2.591(7) . C(23) C(1) 3.249(6) . C(23) C(24) 2.413(7) . C(23) C(25) 3.585(7) . C(24) O(4) 3.333(8) 54504 C(24) C(16) 3.594(6) 54502 C(25) C(26) 2.427(7) . C(26) O(3) 3.365(8) 55502 C(26) O(5) 3.353(7) 55502 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 N(3) Fe(1) N(2) C(7) 176.8(5) N(3) Fe(1) N(2) C(9) 1.0(3) N(4) Fe(1) N(2) C(7) 178.0(3) N(4) Fe(1) N(2) C(9) 2.2(5) N(6) Fe(1) N(2) C(7) -84.3(5) N(6) Fe(1) N(2) C(9) 99.9(3) N(7) Fe(1) N(2) C(7) -2.6(5) N(7) Fe(1) N(2) C(9) -178.4(2) N(8) Fe(1) N(2) C(7) 79.6(5) N(8) Fe(1) N(2) C(9) -96.2(3) N(2) Fe(1) N(3) C(10) -1.5(3) N(2) Fe(1) N(3) C(11) 179.1(4) N(4) Fe(1) N(3) C(10) 178.8(4) N(4) Fe(1) N(3) C(11) -0.6(4) N(6) Fe(1) N(3) C(10) -94.9(4) N(6) Fe(1) N(3) C(11) 85.7(4) N(8) Fe(1) N(3) C(10) 88.1(4) N(8) Fe(1) N(3) C(11) -91.3(4) N(2) Fe(1) N(4) C(12) 6.7(9) N(2) Fe(1) N(4) C(13) 168.1(4) N(3) Fe(1) N(4) C(12) 7.9(5) N(3) Fe(1) N(4) C(13) 169.3(5) N(6) Fe(1) N(4) C(12) -92.1(5) N(6) Fe(1) N(4) C(13) 69.3(5) N(7) Fe(1) N(4) C(12) -172.7(5) N(7) Fe(1) N(4) C(13) -11.3(5) N(8) Fe(1) N(4) C(12) 104.9(5) N(8) Fe(1) N(4) C(13) -93.7(5) N(2) Fe(1) N(6) C(20) -85.8(5) N(2) Fe(1) N(6) C(22) 109.8(3) N(3) Fe(1) N(6) C(20) -4.9(5) N(3) Fe(1) N(6) C(22) -169.2(2) N(4) Fe(1) N(6) C(20) 76.8(5) N(4) Fe(1) N(6) C(22) -87.6(3) N(7) Fe(1) N(6) C(20) 171.2(5) N(7) Fe(1) N(6) C(22) 6.9(2) N(8) Fe(1) N(6) C(20) 164.9(3) N(8) Fe(1) N(6) C(22) 0.6(5) N(2) Fe(1) N(7) C(23) -99.8(3) N(2) Fe(1) N(7) C(24) 87.5(3) N(4) Fe(1) N(7) C(23) 80.0(3) N(4) Fe(1) N(7) C(24) -92.7(3) N(6) Fe(1) N(7) C(23) -7.0(3) N(6) Fe(1) N(7) C(24) -179.7(3) N(8) Fe(1) N(7) C(23) 171.1(3) N(8) Fe(1) N(7) C(24) -1.5(3) N(2) Fe(1) N(8) C(25) -77.5(3) N(2) Fe(1) N(8) C(26) 49.1(4) N(3) Fe(1) N(8) C(25) -157.8(3) N(3) Fe(1) N(8) C(26) -31.2(4) N(4) Fe(1) N(8) C(25) 119.9(3) N(4) Fe(1) N(8) C(26) -113.6(4) N(6) Fe(1) N(8) C(25) 32.3(6) N(6) Fe(1) N(8) C(26) 158.9(3) N(7) Fe(1) N(8) C(25) 26.1(3) N(7) Fe(1) N(8) C(26) 152.6(4) C(8) N(1) C(7) N(2) 1.1(5) C(8) N(1) C(7) C(6) -176.0(4) C(7) N(1) C(8) C(9) -0.3(5) Fe(1) N(2) C(7) N(1) -177.3(4) Fe(1) N(2) C(7) C(6) -0.4(6) C(9) N(2) C(7) N(1) -1.3(4) C(9) N(2) C(7) C(6) 175.5(4) Fe(1) N(2) C(9) C(8) 178.6(3) Fe(1) N(2) C(9) C(10) -0.5(5) C(7) N(2) C(9) C(8) 1.2(5) C(7) N(2) C(9) C(10) -177.9(4) Fe(1) N(3) C(10) C(9) 1.7(6) C(11) N(3) C(10) C(9) -179.0(4) Fe(1) N(3) C(11) C(12) -6.6(7) C(10) N(3) C(11) C(12) 174.0(5) Fe(1) N(4) C(12) C(11) -15(1) C(13) N(4) C(12) C(11) -177.2(7) C(21) N(5) C(20) N(6) -0.5(5) C(21) N(5) C(20) C(19) 176.7(4) C(20) N(5) C(21) C(22) -0.1(4) Fe(1) N(6) C(20) N(5) -164.1(4) Fe(1) N(6) C(20) C(19) 18.9(8) C(22) N(6) C(20) N(5) 0.7(4) C(22) N(6) C(20) C(19) -176.3(4) Fe(1) N(6) C(22) C(21) 169.5(3) Fe(1) N(6) C(22) C(23) -6.4(5) C(20) N(6) C(22) C(21) -0.8(5) C(20) N(6) C(22) C(23) -176.6(4) Fe(1) N(7) C(23) C(22) 5.2(5) C(24) N(7) C(23) C(22) 177.5(3) Fe(1) N(7) C(24) C(25) -22.8(5) C(23) N(7) C(24) C(25) 164.8(4) Fe(1) N(8) C(25) C(24) -46.0(4) C(26) N(8) C(25) C(24) -176.8(4) C(6) C(1) C(2) C(3) 0.2(5) C(2) C(1) C(6) C(5) 2.4(6) C(2) C(1) C(6) C(7) -176.8(4) C(1) C(2) C(3) C(4) -2.5(7) C(2) C(3) C(4) C(5) 2.1(7) C(3) C(4) C(5) C(6) 0.5(7) C(4) C(5) C(6) C(1) -2.8(6) C(4) C(5) C(6) C(7) 176.4(4) C(1) C(6) C(7) N(1) -136.5(4) C(1) C(6) C(7) N(2) 47.0(6) C(5) C(6) C(7) N(1) 44.3(6) C(5) C(6) C(7) N(2) -132.3(5) N(1) C(8) C(9) N(2) -0.5(5) N(1) C(8) C(9) C(10) 178.3(5) N(2) C(9) C(10) N(3) -0.7(6) C(8) C(9) C(10) N(3) -179.5(5) N(3) C(11) C(12) N(4) 14(1) C(19) C(14) C(15) C(16) -0.3(6) C(15) C(14) C(19) C(18) 1.0(7) C(15) C(14) C(19) C(20) 179.0(4) C(14) C(15) C(16) C(17) 0.0(6) C(15) C(16) C(17) C(18) -0.4(7) C(16) C(17) C(18) C(19) 1.1(8) C(17) C(18) C(19) C(14) -1.4(7) C(17) C(18) C(19) C(20) -179.4(4) C(14) C(19) C(20) N(5) -127.1(5) C(14) C(19) C(20) N(6) 49.6(6) C(18) C(19) C(20) N(5) 50.8(6) C(18) C(19) C(20) N(6) -132.5(5) N(5) C(21) C(22) N(6) 0.5(5) N(5) C(21) C(22) C(23) 175.1(5) N(6) C(22) C(23) N(7) 1.2(6) C(21) C(22) C(23) N(7) -173.1(5) N(7) C(24) C(25) N(8) 44.8(5) _cod_database_code 8000054