# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'M. Julve' 'R. Lescouezec' 'F. Lloret' 'Luminita Toma Marilena' 'Jacqueline Vaissermann' 'Michel Verdaguer' _publ_contact_author_name 'Prof M Julve' _publ_contact_author_address ; Departament de Quimica Inorganica, Facultat de Quimica de la Universitat de Valencia Dr.Moliner, 50 Valencia Burjassot 46100 SPAIN ; _publ_contact_author_email MIGUEL.JULVE@UV.ES _publ_requested_journal 'Chemical Communications' _publ_section_title ; Cyanide-Bridged Iron(III)-Cobalt(II) Bis Double Zigzac Chains: A Double Molecular Magnetic Nanowire ; data_CRYSTALS_cif _database_code_CSD 204864 _audit_creation_date 02-04-05 _audit_creation_method CRYSTALS #=========================================================================== # Compound 1, Fe(III)-Co(II) #=========================================================================== _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' #======================================================================== _chemical_melting_point ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-nonius CAD4 ' _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment ; H atoms placed geometrically after each cycle ; #*********************************************************************** _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 19.848(7) _cell_angle_alpha 90 _cell_length_b 7.365(2) _cell_angle_beta 96.67(3) _cell_length_c 21.143(7) _cell_angle_gamma 90 _cell_volume 3070(2) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Co ' 0.2990 0.9730 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C30 H22 Co1 Fe2 N13 O1.5' _chemical_formula_moiety ' C28 H18 Co1 Fe2 O1 N12, C2 H3 N1, (H2O1)0.5 ' _chemical_compound_source ; ? ; _chemical_formula_weight 759.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 12.2 _cell_measurement_temperature 295 _cell_formula_units_Z 4 _exptl_crystal_description 'plate ' _exptl_crystal_colour 'light red ' _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.7 _exptl_crystal_density_diffrn 1.64 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1527.59 _exptl_absorpt_coefficient_mu 1.51 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_process_details 'refined from delta-F' _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _diffrn_standards_decay_% 5.81 _diffrn_ambient_temperature 295 _diffrn_reflns_number 6036 _reflns_number_total 5394 _diffrn_reflns_av_R_equivalents 0.03 _reflns_number_observed 2949 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.47 _refine_diff_density_max 0.57 _refine_ls_number_reflns 2949 _refine_ls_number_parameters 434 _refine_ls_R_factor_obs 0.0367 _refine_ls_wR_factor_obs 0.0449 _refine_ls_goodness_of_fit_obs 1.1690 _refine_ls_shift/esd_max 0.051457 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type CO1 0.59753(3) 0.73496(8) 0.75634(3) 0.0201 1.0000 Uani FE1 0.66975(3) 0.22842(9) 0.60542(3) 0.0196 1.0000 Uani FE2 0.44574(3) 0.2132(1) 0.82531(3) 0.0242 1.0000 Uani O1 0.4926(3) 0.7660(7) 0.6977(2) 0.0626 1.0000 Uani N1 0.6261(2) 0.5412(6) 0.6906(2) 0.0304 1.0000 Uani N2 0.5410(2) 0.5320(6) 0.7971(2) 0.0286 1.0000 Uani N3 0.6277(2) -0.0545(6) 0.6990(2) 0.0288 1.0000 Uani N4 0.8103(2) 0.2188(6) 0.6845(2) 0.0292 1.0000 Uani N5 0.6960(3) -0.1017(7) 0.5223(2) 0.0421 1.0000 Uani N6 0.4183(3) 0.153(1) 0.6816(2) 0.0557 1.0000 Uani N7 0.5589(2) -0.0619(6) 0.8130(2) 0.0302 1.0000 Uani N8 0.3623(3) -0.1331(8) 0.8423(3) 0.0498 1.0000 Uani N11 0.5802(2) 0.2468(5) 0.5537(2) 0.0236 1.0000 Uani N12 0.6959(2) 0.3744(6) 0.5335(2) 0.0248 1.0000 Uani N21 0.3627(2) 0.3578(6) 0.8346(2) 0.0360 1.0000 Uani N22 0.4593(2) 0.2527(6) 0.9185(2) 0.0314 1.0000 Uani C1 0.6434(3) 0.4304(7) 0.6584(2) 0.0250 1.0000 Uani C2 0.5045(3) 0.4177(7) 0.8091(2) 0.0250 1.0000 Uani C3 0.6426(2) 0.0569(7) 0.6660(2) 0.0239 1.0000 Uani C4 0.7584(2) 0.2203(7) 0.6539(2) 0.0242 1.0000 Uani C5 0.6890(2) 0.0169(7) 0.5555(2) 0.0263 1.0000 Uani C6 0.4288(3) 0.1806(8) 0.7354(2) 0.0361 1.0000 Uani C7 0.5201(3) 0.0492(7) 0.8199(2) 0.0293 1.0000 Uani C8 0.3920(3) -0.0033(7) 0.8361(3) 0.0332 1.0000 Uani C11 0.5208(2) 0.1908(7) 0.5711(2) 0.0294 1.0000 Uani C12 0.4612(2) 0.1978(8) 0.5311(3) 0.0332 1.0000 Uani C13 0.4626(3) 0.2612(8) 0.4700(3) 0.0389 1.0000 Uani C14 0.5234(3) 0.3226(8) 0.4520(3) 0.0383 1.0000 Uani C15 0.5816(3) 0.3168(7) 0.4952(2) 0.0283 1.0000 Uani C16 0.6475(3) 0.3886(7) 0.4828(2) 0.0299 1.0000 Uani C17 0.6620(3) 0.4637(9) 0.4260(3) 0.0431 1.0000 Uani C18 0.7256(3) 0.5260(9) 0.4203(3) 0.0443 1.0000 Uani C19 0.7745(3) 0.5147(8) 0.4716(3) 0.0415 1.0000 Uani C20 0.7581(3) 0.4397(8) 0.5277(3) 0.0336 1.0000 Uani C21 0.3143(3) 0.4043(9) 0.7879(4) 0.0526 1.0000 Uani C22 0.2538(4) 0.477(1) 0.8022(5) 0.0677 1.0000 Uani C23 0.2440(4) 0.514(1) 0.8652(6) 0.0654 1.0000 Uani C24 0.2933(4) 0.470(1) 0.9109(4) 0.0543 1.0000 Uani C25 0.3525(3) 0.3915(8) 0.8955(3) 0.0378 1.0000 Uani C26 0.4075(3) 0.3356(8) 0.9432(3) 0.0379 1.0000 Uani C27 0.4101(5) 0.362(1) 1.0086(4) 0.0531 1.0000 Uani C28 0.4669(6) 0.305(1) 1.0476(3) 0.0557 1.0000 Uani C29 0.5179(5) 0.226(1) 1.0218(3) 0.0544 1.0000 Uani C30 0.5143(3) 0.1985(8) 0.9571(3) 0.0401 1.0000 Uani C9 0.2934(4) 0.7595(9) 0.1830(3) 0.0536 1.0000 Uani C10 0.3245(3) 0.7253(8) 0.1263(3) 0.0436 1.0000 Uani N10 0.3485(3) 0.699(1) 0.0821(4) 0.0741 1.0000 Uani O10 0.380(1) 0.691(3) 0.7174(9) 0.1645 0.5000 Uani H91 0.2426 0.7497 0.1748 0.075(5) 1.0000 Uiso H92 0.3052 0.8849 0.2000 0.075(5) 1.0000 Uiso H93 0.3098 0.6689 0.2175 0.075(5) 1.0000 Uiso H111 0.5197 0.1439 0.6161 0.075(5) 1.0000 Uiso H121 0.4169 0.1552 0.5451 0.075(5) 1.0000 Uiso H131 0.4204 0.2615 0.4387 0.075(5) 1.0000 Uiso H141 0.5253 0.3726 0.4072 0.075(5) 1.0000 Uiso H171 0.6250 0.4686 0.3880 0.075(5) 1.0000 Uiso H181 0.7359 0.5824 0.3788 0.075(5) 1.0000 Uiso H191 0.8230 0.5579 0.4674 0.075(5) 1.0000 Uiso H201 0.7945 0.4320 0.5659 0.075(5) 1.0000 Uiso H211 0.3229 0.3865 0.7406 0.075(5) 1.0000 Uiso H221 0.2154 0.5055 0.7655 0.075(5) 1.0000 Uiso H231 0.2000 0.5705 0.8770 0.075(5) 1.0000 Uiso H241 0.2873 0.4953 0.9581 0.075(5) 1.0000 Uiso H271 0.3708 0.4214 1.0278 0.075(5) 1.0000 Uiso H281 0.4696 0.3222 1.0957 0.075(5) 1.0000 Uiso H291 0.5610 0.1864 1.0506 0.075(5) 1.0000 Uiso H301 0.5529 0.1365 0.9384 0.075(5) 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 CO1 0.0218(3) 0.0188(3) 0.0199(3) -0.0002(3) 0.0029(2) -0.0005(2) FE1 0.0194(3) 0.0205(4) 0.0188(3) -0.0009(3) 0.0017(2) -0.0006(3) FE2 0.0239(3) 0.0245(4) 0.0249(3) -0.0006(3) 0.0046(3) 0.0003(3) O1 0.090(4) 0.064(3) 0.048(3) -0.009(2) -0.019(2) 0.008(3) N1 0.037(3) 0.025(2) 0.031(2) -0.001(2) 0.007(2) -0.001(2) N2 0.032(2) 0.026(2) 0.030(2) -0.003(2) 0.007(2) -0.005(2) N3 0.035(3) 0.028(2) 0.025(2) 0.004(2) 0.005(2) 0.002(2) N4 0.025(2) 0.030(2) 0.033(2) 0.001(2) -0.001(2) -0.002(2) N5 0.046(3) 0.046(3) 0.051(3) -0.025(3) 0.009(2) 0.003(2) N6 0.054(3) 0.105(5) 0.032(3) -0.003(3) 0.008(2) -0.012(3) N7 0.032(3) 0.027(2) 0.035(2) -0.003(2) 0.008(2) 0.005(2) N8 0.061(4) 0.046(3) 0.057(3) 0.002(3) 0.012(3) -0.023(3) N11 0.024(2) 0.027(2) 0.021(2) -0.001(2) -0.000(1) 0.002(2) N12 0.031(2) 0.024(2) 0.021(2) 0.003(2) 0.003(2) 0.001(2) N21 0.028(2) 0.034(3) 0.052(3) -0.007(2) 0.006(2) 0.004(2) N22 0.045(2) 0.027(2) 0.028(2) -0.000(2) 0.008(2) -0.007(2) C1 0.031(3) 0.024(3) 0.021(3) -0.001(2) 0.002(2) -0.003(2) C2 0.025(3) 0.028(3) 0.023(3) -0.003(2) 0.003(2) 0.002(2) C3 0.021(3) 0.023(3) 0.028(3) -0.001(2) -0.002(2) 0.001(2) C4 0.023(2) 0.029(3) 0.022(2) 0.000(2) 0.005(2) -0.004(2) C5 0.021(2) 0.033(3) 0.027(3) -0.000(2) 0.001(2) 0.002(2) C6 0.040(3) 0.045(3) 0.027(3) 0.000(2) 0.007(2) -0.005(3) C7 0.034(3) 0.027(3) 0.027(3) 0.003(2) 0.001(2) -0.003(2) C8 0.036(3) 0.033(3) 0.032(3) 0.001(2) 0.005(2) -0.003(2) C11 0.025(2) 0.034(3) 0.030(3) -0.002(2) 0.000(2) -0.003(2) C12 0.022(2) 0.036(3) 0.047(3) -0.002(2) 0.001(2) 0.004(2) C13 0.039(3) 0.042(4) 0.039(3) -0.003(3) -0.013(2) 0.004(3) C14 0.041(3) 0.044(3) 0.032(3) -0.003(3) -0.005(2) 0.007(3) C15 0.032(3) 0.031(3) 0.023(2) 0.001(2) -0.002(2) 0.005(2) C16 0.040(3) 0.027(3) 0.025(3) 0.000(2) 0.004(2) 0.001(2) C17 0.051(4) 0.054(4) 0.032(3) 0.008(3) 0.010(3) -0.002(3) C18 0.060(4) 0.051(4) 0.038(3) 0.011(3) 0.022(3) 0.002(3) C19 0.051(4) 0.040(3) 0.051(4) 0.008(3) 0.027(3) -0.004(3) C20 0.030(3) 0.038(3) 0.039(3) 0.000(2) 0.011(2) -0.008(2) C21 0.045(4) 0.052(4) 0.076(5) -0.004(4) -0.021(4) 0.014(3) C22 0.040(4) 0.070(5) 0.129(8) -0.004(5) -0.020(5) 0.015(4) C23 0.048(5) 0.053(5) 0.16(1) -0.005(6) 0.040(6) 0.014(4) C24 0.052(4) 0.045(4) 0.109(6) -0.003(4) 0.041(5) 0.013(3) C25 0.042(3) 0.026(3) 0.078(5) -0.012(3) 0.033(3) -0.007(2) C26 0.051(4) 0.033(3) 0.039(3) -0.000(2) 0.018(3) -0.007(3) C27 0.118(7) 0.046(4) 0.055(4) -0.017(4) 0.053(5) -0.021(4) C28 0.145(8) 0.050(5) 0.028(3) -0.001(3) 0.005(4) -0.032(5) C29 0.121(7) 0.047(4) 0.034(3) -0.000(3) -0.014(4) -0.026(4) C30 0.054(4) 0.037(3) 0.036(3) 0.001(3) -0.012(3) -0.010(3) C9 0.069(4) 0.041(4) 0.054(4) -0.002(3) 0.006(3) 0.002(3) C10 0.041(3) 0.036(3) 0.057(4) -0.007(3) -0.006(3) -0.000(3) N10 0.060(4) 0.088(5) 0.086(5) -0.009(4) 0.019(4) 0.008(4) O10 0.19(2) 0.18(2) 0.15(2) -0.06(1) -0.02(1) 0.02(2) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag CO1 . O1 . 2.308(5) yes CO1 . N1 . 2.115(4) yes CO1 . N2 . 2.111(4) yes CO1 . N3 1_565 2.098(4) yes CO1 . N4 3_656 2.096(4) yes CO1 . N7 1_565 2.114(4) yes FE1 . N11 . 1.980(4) yes FE1 . N12 . 1.980(4) yes FE1 . C1 . 1.969(5) yes FE1 . C3 . 1.920(5) yes FE1 . C4 . 1.931(5) yes FE1 . C5 . 1.944(5) yes FE2 . N21 . 1.991(4) yes FE2 . N22 . 1.978(4) yes FE2 . C2 . 1.960(5) yes FE2 . C6 . 1.906(5) yes FE2 . C7 . 1.921(6) yes FE2 . C8 . 1.947(5) yes N1 . C1 . 1.141(6) yes N2 . C2 . 1.158(6) yes N3 . C3 . 1.138(6) yes N4 . C4 . 1.152(6) yes N5 . C5 . 1.140(7) yes N6 . C6 . 1.153(7) yes N7 . C7 . 1.145(7) yes N8 . C8 . 1.138(7) yes N11 . C11 . 1.340(6) yes N11 . C15 . 1.343(6) yes N12 . C16 . 1.357(6) yes N12 . C20 . 1.344(6) yes N21 . C21 . 1.339(8) yes N21 . C25 . 1.350(8) yes N22 . C26 . 1.353(7) yes N22 . C30 . 1.347(7) yes C11 . C12 . 1.373(7) yes C11 . H111 . 1.016 no C12 . C13 . 1.375(8) yes C12 . H121 . 1.010 no C13 . C14 . 1.384(8) yes C13 . H131 . 1.004 no C14 . C15 . 1.388(7) yes C14 . H141 . 1.020 no C15 . C16 . 1.462(7) yes C16 . C17 . 1.384(7) yes C17 . C18 . 1.362(9) yes C17 . H171 . 1.023 no C18 . C19 . 1.370(9) yes C18 . H181 . 1.014 no C19 . C20 . 1.382(8) yes C19 . H191 . 1.028 no C20 . H201 . 1.020 no C21 . C22 . 1.38(1) yes C21 . H211 . 1.042 no C22 . C23 . 1.40(1) yes C22 . H221 . 1.043 no C23 . C24 . 1.33(1) yes C23 . H231 . 1.024 no C24 . C25 . 1.382(8) yes C24 . H241 . 1.037 no C25 . C26 . 1.457(9) yes C26 . C27 . 1.391(9) yes C27 . C28 . 1.38(1) yes C27 . H271 . 1.018 no C28 . C29 . 1.34(1) yes C28 . H281 . 1.018 no C29 . C30 . 1.375(9) yes C29 . H291 . 1.031 no C30 . H301 . 1.012 no C9 . C10 . 1.433(9) yes C9 . H91 . 1.006 no C9 . H92 . 1.009 no C9 . H93 . 1.014 no C10 . N10 . 1.113(8) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . CO1 . N1 . 90.4(2) no O1 . CO1 . N2 . 78.5(2) no N1 . CO1 . N2 . 89.2(2) no O1 . CO1 . N3 1_565 85.2(2) no N1 . CO1 . N3 1_565 90.1(2) no N2 . CO1 . N3 1_565 163.7(2) no O1 . CO1 . N4 3_656 175.3(2) no N1 . CO1 . N4 3_656 94.2(2) no N2 . CO1 . N4 3_656 100.6(2) no N3 1_565 CO1 . N4 3_656 95.7(2) no O1 . CO1 . N7 1_565 82.6(2) no N1 . CO1 . N7 1_565 172.7(2) no N2 . CO1 . N7 1_565 91.4(2) no N3 1_565 CO1 . N7 1_565 87.2(2) no N4 3_656 CO1 . N7 1_565 92.9(2) no N11 . FE1 . N12 . 80.6(2) no N11 . FE1 . C1 . 89.0(2) no N12 . FE1 . C1 . 97.9(2) no N11 . FE1 . C3 . 96.3(2) no N12 . FE1 . C3 . 171.2(2) no C1 . FE1 . C3 . 90.2(2) no N11 . FE1 . C4 . 177.3(2) no N12 . FE1 . C4 . 96.9(2) no C1 . FE1 . C4 . 90.4(2) no C3 . FE1 . C4 . 86.3(2) no N11 . FE1 . C5 . 88.6(2) no N12 . FE1 . C5 . 86.2(2) no C1 . FE1 . C5 . 174.9(2) no C3 . FE1 . C5 . 85.6(2) no C4 . FE1 . C5 . 92.2(2) no N21 . FE2 . N22 . 80.9(2) no N21 . FE2 . C2 . 97.1(2) no N22 . FE2 . C2 . 92.6(2) no N21 . FE2 . C6 . 96.5(2) no N22 . FE2 . C6 . 177.4(2) no C2 . FE2 . C6 . 87.8(2) no N21 . FE2 . C7 . 173.1(2) no N22 . FE2 . C7 . 97.8(2) no C2 . FE2 . C7 . 89.8(2) no C6 . FE2 . C7 . 84.8(2) no N21 . FE2 . C8 . 87.4(2) no N22 . FE2 . C8 . 90.9(2) no C2 . FE2 . C8 . 174.7(2) no C6 . FE2 . C8 . 88.8(2) no C7 . FE2 . C8 . 85.8(2) no CO1 . N1 . C1 . 175.5(4) no CO1 . N2 . C2 . 168.4(4) no CO1 1_545 N3 . C3 . 177.4(4) no CO1 3_646 N4 . C4 . 175.4(4) no CO1 1_545 N7 . C7 . 150.6(4) no FE1 . N11 . C11 . 126.0(3) no FE1 . N11 . C15 . 114.9(3) no C11 . N11 . C15 . 119.0(4) no FE1 . N12 . C16 . 115.1(3) no FE1 . N12 . C20 . 126.2(4) no C16 . N12 . C20 . 118.2(4) no FE2 . N21 . C21 . 126.5(5) no FE2 . N21 . C25 . 114.1(4) no C21 . N21 . C25 . 118.9(5) no FE2 . N22 . C26 . 115.5(4) no FE2 . N22 . C30 . 124.6(4) no C26 . N22 . C30 . 119.9(5) no FE1 . C1 . N1 . 176.4(5) no FE2 . C2 . N2 . 176.0(4) no FE1 . C3 . N3 . 175.1(5) no FE1 . C4 . N4 . 177.5(4) no FE1 . C5 . N5 . 174.0(5) no FE2 . C6 . N6 . 176.9(6) no FE2 . C7 . N7 . 172.0(5) no FE2 . C8 . N8 . 177.8(5) no N11 . C11 . C12 . 122.8(5) no N11 . C11 . H111 . 118.5 no C12 . C11 . H111 . 118.7 no C11 . C12 . C13 . 118.8(5) no C11 . C12 . H121 . 121.6 no C13 . C12 . H121 . 119.6 no C12 . C13 . C14 . 118.8(5) no C12 . C13 . H131 . 120.9 no C14 . C13 . H131 . 120.3 no C13 . C14 . C15 . 119.7(5) no C13 . C14 . H141 . 120.1 no C15 . C14 . H141 . 120.2 no N11 . C15 . C14 . 120.8(5) no N11 . C15 . C16 . 114.7(4) no C14 . C15 . C16 . 124.5(5) no N12 . C16 . C15 . 113.4(4) no N12 . C16 . C17 . 121.2(5) no C15 . C16 . C17 . 125.4(5) no C16 . C17 . C18 . 119.9(6) no C16 . C17 . H171 . 119.6 no C18 . C17 . H171 . 120.5 no C17 . C18 . C19 . 119.3(5) no C17 . C18 . H181 . 119.8 no C19 . C18 . H181 . 121.0 no C18 . C19 . C20 . 119.2(5) no C18 . C19 . H191 . 119.8 no C20 . C19 . H191 . 120.9 no N12 . C20 . C19 . 122.1(5) no N12 . C20 . H201 . 118.8 no C19 . C20 . H201 . 119.1 no N21 . C21 . C22 . 120.4(7) no N21 . C21 . H211 . 119.4 no C22 . C21 . H211 . 120.2 no C21 . C22 . C23 . 120.3(7) no C21 . C22 . H221 . 119.6 no C23 . C22 . H221 . 120.1 no C22 . C23 . C24 . 118.3(7) no C22 . C23 . H231 . 121.9 no C24 . C23 . H231 . 119.8 no C23 . C24 . C25 . 120.3(8) no C23 . C24 . H241 . 119.9 no C25 . C24 . H241 . 119.9 no N21 . C25 . C24 . 121.8(7) no N21 . C25 . C26 . 115.2(5) no C24 . C25 . C26 . 123.0(7) no N22 . C26 . C25 . 113.6(5) no N22 . C26 . C27 . 120.4(6) no C25 . C26 . C27 . 125.9(6) no C26 . C27 . C28 . 118.9(7) no C26 . C27 . H271 . 120.9 no C28 . C27 . H271 . 120.2 no C27 . C28 . C29 . 119.5(6) no C27 . C28 . H281 . 120.2 no C29 . C28 . H281 . 120.3 no C28 . C29 . C30 . 120.9(7) no C28 . C29 . H291 . 119.7 no C30 . C29 . H291 . 119.3 no N22 . C30 . C29 . 120.4(7) no N22 . C30 . H301 . 119.5 no C29 . C30 . H301 . 120.1 no C10 . C9 . H91 . 111.3 no C10 . C9 . H92 . 110.8 no H91 . C9 . H92 . 108.3 no C10 . C9 . H93 . 110.7 no H91 . C9 . H93 . 107.9 no H92 . C9 . H93 . 107.7 no C9 . C10 . N10 . 179.8(7) no #===END #=========================================================================== data_Compound_2 _database_code_CSD 204865 #=========================================================================== _computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)' _computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)' _computing_data_reduction ; RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994) ; _computing_structure_refinement ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_publication_material ; CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin, Prout & Pearce, 1996) ; # _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' #======================================================================== _chemical_melting_point ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Enraf-nonius CAD4 ' _refine_ls_matrix_type full _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary Direct_Methods _atom_sites_solution_hydrogens Geometric _refine_ls_hydrogen_treatment ; H atoms placed geometrically after each cycle, one overall isotropic thermal parameter refined. ; #*********************************************************************** _chemical_name_systematic ; # IUPAC name, in full ? ; _cell_length_a 19.956(5) _cell_angle_alpha 90 _cell_length_b 7.464(3) _cell_angle_beta 96.42(2) _cell_length_c 21.214(5) _cell_angle_gamma 90 _cell_volume 3140(1) _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Fe ' 0.3010 0.8450 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805 1.0369 International_Tables_Vol_IV_Table_2.2B 'Mn ' 0.2950 0.7290 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C30 H22 Fe2 Mn1 N13 O1.50 ' _chemical_formula_moiety ' C28 H18 Fe2 Mn1 N12 O1 N12, C2 H3 N1, (H2 O1)0.5 ' _chemical_compound_source ; ? ; _chemical_formula_weight 755.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 12.3 _cell_measurement_temperature 295 _cell_formula_units_Z 4 _exptl_crystal_description 'stick ' _exptl_crystal_colour 'red ' _exptl_crystal_size_min 0.1 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_max 0.6 _exptl_crystal_density_diffrn 1.60 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1519.59 _exptl_absorpt_coefficient_mu 1.34 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_process_details 'refined from delta-F' _exptl_absorpt_correction_T_min 0.66 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _diffrn_standards_decay_% 4.62 _diffrn_ambient_temperature 295 _diffrn_reflns_number 6836 _reflns_number_total 6134 _diffrn_reflns_av_R_equivalents 0.02 _reflns_number_observed 4418 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 26 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.57 _refine_diff_density_max 0.69 _refine_ls_number_reflns 4418 _refine_ls_number_parameters 435 _refine_ls_R_factor_obs 0.0406 _refine_ls_wR_factor_obs 0.0494 _refine_ls_goodness_of_fit_obs 1.0593 _refine_ls_shift/esd_max 0.090164 _refine_ls_structure_factor_coef F _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type MN1 0.59677(2) 0.73461(6) 0.75761(2) 0.0216 1.0000 Uani FE1 0.66810(2) 0.22835(5) 0.60215(2) 0.0198 1.0000 Uani FE2 0.44271(2) 0.20821(6) 0.82627(2) 0.0226 1.0000 Uani O1 0.4868(2) 0.7710(4) 0.6996(2) 0.0618 1.0000 Uani N1 0.6257(1) 0.5391(4) 0.6870(1) 0.0333 1.0000 Uani N2 0.5357(1) 0.5247(4) 0.7987(1) 0.0340 1.0000 Uani N3 0.6254(1) -0.0466(4) 0.6963(1) 0.0336 1.0000 Uani N4 0.8072(1) 0.2167(4) 0.6806(1) 0.0319 1.0000 Uani N5 0.6951(2) -0.1006(5) 0.5212(2) 0.0432 1.0000 Uani N6 0.4184(2) 0.1502(6) 0.6827(2) 0.0508 1.0000 Uani N7 0.5584(1) -0.0543(4) 0.8178(1) 0.0345 1.0000 Uani N8 0.3613(2) -0.1370(5) 0.8436(2) 0.0517 1.0000 Uani N11 0.5788(1) 0.2462(3) 0.5511(1) 0.0238 1.0000 Uani N12 0.6941(1) 0.3737(3) 0.5306(1) 0.0264 1.0000 Uani N21 0.3598(1) 0.3506(4) 0.8349(1) 0.0353 1.0000 Uani N22 0.4560(1) 0.2509(4) 0.9186(1) 0.0292 1.0000 Uani C1 0.6424(2) 0.4290(4) 0.6547(1) 0.0245 1.0000 Uani C2 0.5001(2) 0.4130(4) 0.8102(1) 0.0267 1.0000 Uani C3 0.6408(1) 0.0608(4) 0.6628(1) 0.0234 1.0000 Uani C4 0.7557(2) 0.2203(4) 0.6502(1) 0.0246 1.0000 Uani C5 0.6876(1) 0.0188(4) 0.5527(1) 0.0267 1.0000 Uani C6 0.4269(2) 0.1739(5) 0.7362(2) 0.0353 1.0000 Uani C7 0.5174(2) 0.0508(4) 0.8221(1) 0.0276 1.0000 Uani C8 0.3908(2) -0.0082(4) 0.8376(2) 0.0305 1.0000 Uani C11 0.5202(2) 0.1914(4) 0.5695(2) 0.0293 1.0000 Uani C12 0.4603(2) 0.1992(5) 0.5295(2) 0.0357 1.0000 Uani C13 0.4620(2) 0.2621(5) 0.4688(2) 0.0351 1.0000 Uani C14 0.5218(2) 0.3233(5) 0.4505(2) 0.0360 1.0000 Uani C15 0.5796(2) 0.3168(4) 0.4925(1) 0.0277 1.0000 Uani C16 0.6455(2) 0.3874(4) 0.4805(1) 0.0290 1.0000 Uani C17 0.6590(2) 0.4650(5) 0.4238(2) 0.0418 1.0000 Uani C18 0.7227(2) 0.5277(6) 0.4182(2) 0.0438 1.0000 Uani C19 0.7711(2) 0.5164(5) 0.4687(2) 0.0419 1.0000 Uani C20 0.7556(2) 0.4390(5) 0.5246(2) 0.0360 1.0000 Uani C21 0.3117(2) 0.3909(6) 0.7887(2) 0.0522 1.0000 Uani C22 0.2512(2) 0.4679(8) 0.8013(3) 0.0649 1.0000 Uani C23 0.2417(2) 0.5071(7) 0.8625(4) 0.0651 1.0000 Uani C24 0.2910(2) 0.4691(6) 0.9102(3) 0.0529 1.0000 Uani C25 0.3497(2) 0.3891(5) 0.8952(2) 0.0364 1.0000 Uani C26 0.4043(2) 0.3353(5) 0.9428(2) 0.0343 1.0000 Uani C27 0.4074(3) 0.3644(6) 1.0081(2) 0.0486 1.0000 Uani C28 0.4628(3) 0.3120(6) 1.0474(2) 0.0506 1.0000 Uani C29 0.5148(3) 0.2310(6) 1.0221(2) 0.0496 1.0000 Uani C30 0.5105(2) 0.2011(5) 0.9580(2) 0.0394 1.0000 Uani C9 0.2938(3) 0.7579(6) 0.1830(2) 0.0576 1.0000 Uani C10 0.3252(2) 0.7286(5) 0.1260(2) 0.0442 1.0000 Uani N10 0.3487(2) 0.7071(7) 0.0811(2) 0.0694 1.0000 Uani O10 0.3751(8) 0.678(2) 0.7218(6) 0.1493 0.5000 Uani H91 0.3289 0.7888 0.2186 0.074(4) 1.0000 Uiso H92 0.2605 0.8571 0.1759 0.074(4) 1.0000 Uiso H93 0.2701 0.6451 0.1937 0.074(4) 1.0000 Uiso H111 0.5191 0.1424 0.6133 0.074(4) 1.0000 Uiso H121 0.4172 0.1590 0.5443 0.074(4) 1.0000 Uiso H131 0.4205 0.2640 0.4384 0.074(4) 1.0000 Uiso H141 0.5238 0.3729 0.4066 0.074(4) 1.0000 Uiso H171 0.6226 0.4763 0.3871 0.074(4) 1.0000 Uiso H181 0.7328 0.5804 0.3769 0.074(4) 1.0000 Uiso H191 0.8173 0.5625 0.4648 0.074(4) 1.0000 Uiso H201 0.7918 0.4329 0.5612 0.074(4) 1.0000 Uiso H211 0.3186 0.3666 0.7434 0.074(4) 1.0000 Uiso H221 0.2146 0.4937 0.7661 0.074(4) 1.0000 Uiso H231 0.1983 0.5647 0.8715 0.074(4) 1.0000 Uiso H241 0.2839 0.4971 0.9548 0.074(4) 1.0000 Uiso H271 0.3693 0.4238 1.0267 0.074(4) 1.0000 Uiso H281 0.4656 0.3363 1.0938 0.074(4) 1.0000 Uiso H291 0.5558 0.1919 1.0508 0.074(4) 1.0000 Uiso H301 0.5493 0.1401 0.9407 0.074(4) 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 MN1 0.0242(2) 0.0197(2) 0.0212(2) -0.0004(2) 0.0028(2) -0.0005(2) FE1 0.0206(2) 0.0204(2) 0.0182(2) -0.0002(2) 0.0009(2) -0.0004(1) FE2 0.0232(2) 0.0229(2) 0.0221(2) -0.0006(2) 0.0037(2) -0.0003(2) O1 0.089(3) 0.058(2) 0.053(2) -0.007(1) -0.023(2) 0.014(2) N1 0.038(2) 0.030(1) 0.034(1) -0.004(1) 0.007(1) -0.000(1) N2 0.039(2) 0.032(1) 0.033(1) 0.001(1) 0.007(1) -0.006(1) N3 0.040(2) 0.031(1) 0.032(1) 0.003(1) 0.007(1) 0.000(1) N4 0.028(1) 0.033(1) 0.035(1) 0.002(1) -0.003(1) -0.004(1) N5 0.042(2) 0.045(2) 0.050(2) -0.018(2) 0.003(1) 0.004(1) N6 0.058(2) 0.087(3) 0.028(2) -0.009(2) 0.006(1) -0.016(2) N7 0.037(2) 0.032(1) 0.040(2) -0.004(1) 0.010(1) 0.006(1) N8 0.058(2) 0.047(2) 0.060(2) 0.004(2) 0.010(2) -0.019(2) N11 0.025(1) 0.025(1) 0.021(1) -0.0013(9) -0.001(1) 0.002(1) N12 0.031(1) 0.024(1) 0.027(1) -0.000(1) 0.007(1) -0.002(1) N21 0.031(1) 0.029(1) 0.049(2) -0.002(1) 0.003(1) 0.003(1) N22 0.038(1) 0.027(1) 0.026(1) -0.001(1) 0.005(1) -0.005(1) C1 0.030(2) 0.021(1) 0.023(1) -0.001(1) 0.002(1) -0.001(1) C2 0.029(2) 0.027(1) 0.024(1) 0.000(1) 0.003(1) 0.001(1) C3 0.025(1) 0.022(1) 0.023(1) 0.001(1) -0.001(1) 0.000(1) C4 0.026(1) 0.025(1) 0.024(1) -0.003(1) 0.001(1) -0.004(1) C5 0.024(1) 0.028(1) 0.028(1) -0.003(1) 0.000(1) 0.001(1) C6 0.034(2) 0.040(2) 0.032(2) 0.001(1) 0.005(1) -0.003(1) C7 0.034(2) 0.026(2) 0.025(1) -0.001(1) 0.005(1) -0.004(1) C8 0.031(2) 0.033(2) 0.028(2) 0.002(1) 0.005(1) -0.003(1) C11 0.026(1) 0.030(2) 0.031(2) 0.001(1) 0.002(1) -0.000(1) C12 0.027(2) 0.039(2) 0.044(2) -0.003(1) -0.001(1) -0.003(1) C13 0.032(2) 0.042(2) 0.037(2) -0.004(1) -0.013(1) 0.004(1) C14 0.044(2) 0.041(2) 0.026(2) 0.001(1) -0.006(1) 0.005(2) C15 0.034(2) 0.028(1) 0.023(1) -0.001(1) 0.002(1) 0.002(1) C16 0.035(2) 0.030(2) 0.024(1) 0.002(1) 0.005(1) 0.004(1) C17 0.055(2) 0.051(2) 0.030(2) 0.011(2) 0.011(2) 0.004(2) C18 0.062(3) 0.051(2) 0.036(2) 0.013(2) 0.021(2) 0.000(2) C19 0.049(2) 0.042(2) 0.053(2) 0.006(2) 0.025(2) -0.010(2) C20 0.035(2) 0.033(2) 0.042(2) 0.003(1) 0.008(1) -0.005(1) C21 0.043(2) 0.056(3) 0.070(3) -0.005(2) -0.015(2) 0.016(2) C22 0.042(3) 0.067(3) 0.125(5) -0.010(3) -0.023(3) 0.020(2) C23 0.041(3) 0.054(3) 0.158(6) -0.014(3) 0.028(3) 0.011(2) C24 0.053(3) 0.046(2) 0.102(4) -0.010(2) 0.044(3) 0.004(2) C25 0.041(2) 0.027(2) 0.056(2) -0.008(2) 0.021(2) -0.002(1) C26 0.054(2) 0.030(2) 0.038(2) -0.009(1) 0.025(2) -0.010(2) C27 0.106(4) 0.042(2) 0.044(2) -0.012(2) 0.041(3) -0.014(2) C28 0.138(5) 0.046(2) 0.023(2) -0.004(2) 0.011(3) -0.024(3) C29 0.102(4) 0.049(2) 0.028(2) 0.005(2) -0.014(2) -0.020(2) C30 0.051(2) 0.038(2) 0.034(2) 0.005(1) -0.007(2) -0.010(2) C9 0.073(3) 0.046(2) 0.057(3) -0.005(2) 0.007(2) -0.004(2) C10 0.034(2) 0.043(2) 0.060(3) -0.006(2) -0.003(2) 0.002(2) N10 0.051(2) 0.092(3) 0.076(3) -0.021(3) 0.009(2) -0.004(2) O10 0.17(1) 0.18(1) 0.13(1) -0.059(9) -0.005(9) 0.01(1) _refine_ls_extinction_coef 107 _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag MN1 . O1 . 2.409(3) yes MN1 . N1 . 2.214(3) yes MN1 . N2 . 2.222(3) yes MN1 . N3 1_565 2.203(3) yes MN1 . N4 3_656 2.201(3) yes MN1 . N7 1_565 2.218(3) yes FE1 . N11 . 1.984(3) yes FE1 . N12 . 1.982(2) yes FE1 . C1 . 1.969(3) yes FE1 . C3 . 1.916(3) yes FE1 . C4 . 1.924(3) yes FE1 . C5 . 1.946(3) yes FE2 . N21 . 1.992(3) yes FE2 . N22 . 1.973(3) yes FE2 . C2 . 1.962(3) yes FE2 . C6 . 1.918(3) yes FE2 . C7 . 1.907(3) yes FE2 . C8 . 1.948(3) yes N1 . C1 . 1.143(4) yes N2 . C2 . 1.140(4) yes N3 . C3 . 1.136(4) yes N4 . C4 . 1.151(4) yes N5 . C5 . 1.135(4) yes N6 . C6 . 1.144(5) yes N7 . C7 . 1.145(4) yes N8 . C8 . 1.141(5) yes N11 . C11 . 1.337(4) yes N11 . C15 . 1.352(4) yes N12 . C16 . 1.360(4) yes N12 . C20 . 1.340(4) yes N21 . C21 . 1.327(5) yes N21 . C25 . 1.349(5) yes N22 . C26 . 1.358(5) yes N22 . C30 . 1.347(5) yes C11 . C12 . 1.387(5) yes C11 . H111 . 1.001(3) no C12 . C13 . 1.374(5) yes C12 . H121 . 0.995(3) no C13 . C14 . 1.375(5) yes C13 . H131 . 0.991(3) no C14 . C15 . 1.378(5) yes C14 . H141 . 1.007(3) no C15 . C16 . 1.466(4) yes C16 . C17 . 1.387(5) yes C17 . C18 . 1.373(6) yes C17 . H171 . 1.009(4) no C18 . C19 . 1.362(6) yes C18 . H181 . 1.002(3) no C19 . C20 . 1.385(5) yes C19 . H191 . 0.997(4) no C20 . H201 . 1.000(4) no C21 . C22 . 1.391(7) yes C21 . H211 . 1.000(5) no C22 . C23 . 1.364(9) yes C22 . H221 . 1.004(5) no C23 . C24 . 1.359(8) yes C23 . H231 . 1.004(5) no C24 . C25 . 1.383(5) yes C24 . H241 . 0.995(5) no C25 . C26 . 1.456(6) yes C26 . C27 . 1.396(5) yes C27 . C28 . 1.365(8) yes C27 . H271 . 1.000(5) no C28 . C29 . 1.363(8) yes C28 . H281 . 0.998(4) no C29 . C30 . 1.371(6) yes C29 . H291 . 1.006(5) no C30 . H301 . 1.003(4) no C9 . C10 . 1.441(7) yes C9 . H91 . 0.997(5) no C9 . H92 . 0.995(5) no C9 . H93 . 1.004(5) no C10 . N10 . 1.120(6) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . MN1 . N1 . 91.2(1) no O1 . MN1 . N2 . 76.8(1) no N1 . MN1 . N2 . 89.8(1) no O1 . MN1 . N3 1_565 84.0(1) no N1 . MN1 . N3 1_565 89.1(1) no N2 . MN1 . N3 1_565 160.7(1) no O1 . MN1 . N4 3_656 173.6(1) no N1 . MN1 . N4 3_656 95.0(1) no N2 . MN1 . N4 3_656 101.7(1) no N3 1_565 MN1 . N4 3_656 97.5(1) no O1 . MN1 . N7 1_565 82.0(1) no N1 . MN1 . N7 1_565 172.3(1) no N2 . MN1 . N7 1_565 92.0(1) no N3 1_565 MN1 . N7 1_565 86.7(1) no N4 3_656 MN1 . N7 1_565 91.9(1) no N11 . FE1 . N12 . 80.9(1) no N11 . FE1 . C1 . 89.0(1) no N12 . FE1 . C1 . 97.1(1) no N11 . FE1 . C3 . 96.0(1) no N12 . FE1 . C3 . 171.9(1) no C1 . FE1 . C3 . 90.3(1) no N11 . FE1 . C4 . 177.6(1) no N12 . FE1 . C4 . 97.1(1) no C1 . FE1 . C4 . 90.1(1) no C3 . FE1 . C4 . 86.2(1) no N11 . FE1 . C5 . 88.9(1) no N12 . FE1 . C5 . 86.7(1) no C1 . FE1 . C5 . 175.4(1) no C3 . FE1 . C5 . 85.8(1) no C4 . FE1 . C5 . 92.1(1) no N21 . FE2 . N22 . 81.0(1) no N21 . FE2 . C2 . 96.1(1) no N22 . FE2 . C2 . 91.7(1) no N21 . FE2 . C6 . 96.7(1) no N22 . FE2 . C6 . 177.7(1) no C2 . FE2 . C6 . 88.0(1) no N21 . FE2 . C7 . 173.8(1) no N22 . FE2 . C7 . 97.2(1) no C2 . FE2 . C7 . 89.9(1) no C6 . FE2 . C7 . 85.1(1) no N21 . FE2 . C8 . 88.4(1) no N22 . FE2 . C8 . 91.5(1) no C2 . FE2 . C8 . 174.8(1) no C6 . FE2 . C8 . 88.9(1) no C7 . FE2 . C8 . 85.6(1) no MN1 . N1 . C1 . 174.2(3) no MN1 . N2 . C2 . 169.4(3) no MN1 1_545 N3 . C3 . 177.0(3) no MN1 3_646 N4 . C4 . 174.6(3) no MN1 1_545 N7 . C7 . 146.0(3) no FE1 . N11 . C11 . 125.6(2) no FE1 . N11 . C15 . 115.1(2) no C11 . N11 . C15 . 119.2(3) no FE1 . N12 . C16 . 114.5(2) no FE1 . N12 . C20 . 126.3(2) no C16 . N12 . C20 . 118.6(3) no FE2 . N21 . C21 . 126.3(3) no FE2 . N21 . C25 . 114.5(2) no C21 . N21 . C25 . 118.7(3) no FE2 . N22 . C26 . 115.3(2) no FE2 . N22 . C30 . 125.5(2) no C26 . N22 . C30 . 119.2(3) no FE1 . C1 . N1 . 176.3(3) no FE2 . C2 . N2 . 175.6(3) no FE1 . C3 . N3 . 175.8(3) no FE1 . C4 . N4 . 177.8(3) no FE1 . C5 . N5 . 175.3(3) no FE2 . C6 . N6 . 178.5(4) no FE2 . C7 . N7 . 174.3(3) no FE2 . C8 . N8 . 178.6(3) no N11 . C11 . C12 . 122.0(3) no N11 . C11 . H111 . 119.5(3) no C12 . C11 . H111 . 118.5(3) no C11 . C12 . C13 . 118.6(3) no C11 . C12 . H121 . 120.7(3) no C13 . C12 . H121 . 120.8(3) no C12 . C13 . C14 . 119.5(3) no C12 . C13 . H131 . 120.6(4) no C14 . C13 . H131 . 120.0(4) no C13 . C14 . C15 . 119.7(3) no C13 . C14 . H141 . 120.6(3) no C15 . C14 . H141 . 119.8(4) no N11 . C15 . C14 . 120.9(3) no N11 . C15 . C16 . 113.8(3) no C14 . C15 . C16 . 125.2(3) no N12 . C16 . C15 . 114.3(3) no N12 . C16 . C17 . 121.2(3) no C15 . C16 . C17 . 124.5(3) no C16 . C17 . C18 . 119.3(4) no C16 . C17 . H171 . 120.7(4) no C18 . C17 . H171 . 120.0(3) no C17 . C18 . C19 . 119.5(3) no C17 . C18 . H181 . 119.3(4) no C19 . C18 . H181 . 121.2(4) no C18 . C19 . C20 . 119.6(3) no C18 . C19 . H191 . 119.6(4) no C20 . C19 . H191 . 120.8(4) no N12 . C20 . C19 . 121.8(3) no N12 . C20 . H201 . 119.9(3) no C19 . C20 . H201 . 118.3(3) no N21 . C21 . C22 . 121.5(5) no N21 . C21 . H211 . 120.2(4) no C22 . C21 . H211 . 118.3(4) no C21 . C22 . C23 . 119.2(5) no C21 . C22 . H221 . 120.8(7) no C23 . C22 . H221 . 120.0(5) no C22 . C23 . C24 . 119.8(4) no C22 . C23 . H231 . 119.2(7) no C24 . C23 . H231 . 120.9(7) no C23 . C24 . C25 . 118.7(5) no C23 . C24 . H241 . 119.8(5) no C25 . C24 . H241 . 121.5(6) no N21 . C25 . C24 . 122.0(4) no N21 . C25 . C26 . 114.8(3) no C24 . C25 . C26 . 123.2(4) no N22 . C26 . C25 . 114.0(3) no N22 . C26 . C27 . 119.7(4) no C25 . C26 . C27 . 126.3(4) no C26 . C27 . C28 . 120.3(4) no C26 . C27 . H271 . 120.6(5) no C28 . C27 . H271 . 119.1(4) no C27 . C28 . C29 . 119.2(4) no C27 . C28 . H281 . 120.3(6) no C29 . C28 . H281 . 120.5(6) no C28 . C29 . C30 . 119.7(5) no C28 . C29 . H291 . 119.6(4) no C30 . C29 . H291 . 120.7(6) no N22 . C30 . C29 . 121.9(4) no N22 . C30 . H301 . 120.1(3) no C29 . C30 . H301 . 118.1(4) no C10 . C9 . H91 . 109.6(4) no C10 . C9 . H92 . 109.3(4) no H91 . C9 . H92 . 110.1(4) no C10 . C9 . H93 . 108.8(4) no H91 . C9 . H93 . 109.4(5) no H92 . C9 . H93 . 109.5(5) no C9 . C10 . N10 . 178.8(5) no #===END