# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # 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__n4e-enolate _database_code_depnum_ccdc_archive 'CCDC 888724' #TrackingRef 'CIF 1.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C34 H38 Fe N2 O2' _chemical_formula_moiety 'C34 H38 Fe N2 O2' _chemical_formula_weight 562.53 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.086(15) _cell_length_b 11.68(2) _cell_length_c 13.261(6) _cell_angle_alpha 59.84(9) _cell_angle_beta 75.33(9) _cell_angle_gamma 84.57(13) _cell_volume 1435(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 67 _cell_measurement_theta_min 3.18 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.160 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.120 _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 596.00 _exptl_absorpt_coefficient_mu 0.558 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.688 _exptl_absorpt_correction_T_max 0.935 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 11342 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.953 _diffrn_measured_fraction_theta_full 0.953 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _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 6279 _reflns_number_gt 5702 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0616 _refine_ls_wR_factor_ref 0.1988 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6279 _refine_ls_number_parameters 390 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0077Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _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 2.300 _refine_diff_density_min -0.606 _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 Fe(1) Fe 0.35046(2) 0.20389(3) 0.76412(2) 0.01466(11) Uani 1.0 2 d . . . O(1) O 0.29476(16) 0.30130(16) 0.62023(15) 0.0244(5) Uani 1.0 2 d . . . O(2) O 0.26928(16) 0.07496(15) 0.92130(14) 0.0236(4) Uani 1.0 2 d . . . N(1) N 0.53815(17) 0.15073(17) 0.70224(16) 0.0173(5) Uani 1.0 2 d . . . N(2) N 0.45249(17) 0.32940(17) 0.79628(16) 0.0166(5) Uani 1.0 2 d . . . C(1) C 0.6236(2) 0.2513(3) 0.6882(2) 0.0225(6) Uani 1.0 2 d . . . C(2) C 0.5806(2) 0.2806(3) 0.7909(2) 0.0206(5) Uani 1.0 2 d . . . C(3) C 0.5574(3) 0.1551(3) 0.5858(3) 0.0286(7) Uani 1.0 2 d . . . C(4) C 0.5648(3) 0.0162(3) 0.7925(3) 0.0257(6) Uani 1.0 2 d . . . C(5) C 0.4535(3) 0.4698(3) 0.7029(3) 0.0257(6) Uani 1.0 2 d . . . C(6) C 0.4006(3) 0.3184(3) 0.9158(3) 0.0262(6) Uani 1.0 2 d . . . C(7) C 0.2108(2) 0.3924(2) 0.58177(19) 0.0182(5) Uani 1.0 2 d . . . C(8) C 0.1799(2) 0.4342(2) 0.47585(19) 0.0188(5) Uani 1.0 2 d . . . C(9) C 0.1525(2) 0.4487(2) 0.6612(2) 0.0186(5) Uani 1.0 2 d . . . C(10) C 0.1374(2) 0.5856(2) 0.6168(2) 0.0219(6) Uani 1.0 2 d . . . C(11) C 0.0965(3) 0.6348(3) 0.6946(3) 0.0272(6) Uani 1.0 2 d . . . C(12) C 0.0656(3) 0.5498(3) 0.8181(3) 0.0281(7) Uani 1.0 2 d . . . C(13) C 0.0724(3) 0.4135(3) 0.8628(2) 0.0253(6) Uani 1.0 2 d . . . C(14) C 0.1163(2) 0.3639(3) 0.7853(2) 0.0206(6) Uani 1.0 2 d . . . C(15) C 0.2279(2) 0.3867(2) 0.3906(2) 0.0183(5) Uani 1.0 2 d . . . C(16) C 0.2006(2) 0.4554(3) 0.2779(3) 0.0223(6) Uani 1.0 2 d . . . C(17) C 0.2472(3) 0.4167(3) 0.1922(2) 0.0258(6) Uani 1.0 2 d . . . C(18) C 0.3200(3) 0.3076(3) 0.2172(2) 0.0271(6) Uani 1.0 2 d . . . C(19) C 0.3448(3) 0.2349(3) 0.3305(3) 0.0249(6) Uani 1.0 2 d . . . C(20) C 0.2995(2) 0.2738(2) 0.4159(2) 0.0211(6) Uani 1.0 2 d . . . C(21) C 0.2202(2) -0.0467(2) 0.9713(2) 0.0194(5) Uani 1.0 2 d . . . C(22) C 0.1481(2) -0.1122(2) 1.0850(2) 0.0199(5) Uani 1.0 2 d . . . C(23) C 0.2499(2) -0.1115(2) 0.8957(2) 0.0188(5) Uani 1.0 2 d . . . C(24) C 0.2417(3) -0.0401(3) 0.7761(3) 0.0213(6) Uani 1.0 2 d . . . C(25) C 0.2764(3) -0.0945(3) 0.7016(2) 0.0246(6) Uani 1.0 2 d . . . C(26) C 0.3222(3) -0.2214(3) 0.7445(3) 0.0269(6) Uani 1.0 2 d . . . C(27) C 0.3290(3) -0.2942(3) 0.8637(3) 0.0288(7) Uani 1.0 2 d . . . C(28) C 0.2925(3) -0.2407(2) 0.9392(2) 0.0226(6) Uani 1.0 2 d . . . C(29) C 0.1079(2) -0.0642(2) 1.16996(19) 0.0183(5) Uani 1.0 2 d . . . C(30) C 0.1227(2) 0.0688(2) 1.1398(2) 0.0205(5) Uani 1.0 2 d . . . C(31) C 0.0842(3) 0.1068(3) 1.2258(3) 0.0245(6) Uani 1.0 2 d . . . C(32) C 0.0286(3) 0.0154(3) 1.3440(2) 0.0277(6) Uani 1.0 2 d . . . C(33) C 0.0120(3) -0.1162(3) 1.3750(2) 0.0264(6) Uani 1.0 2 d . . . C(34) C 0.0503(2) -0.1544(3) 1.2900(3) 0.0230(6) Uani 1.0 2 d . . . H(1) H 0.6253 0.3341 0.6111 0.0264 Uiso 1.0 2 calc R . . H(2) H 0.7093 0.2183 0.6865 0.0268 Uiso 1.0 2 calc R . . H(3) H 0.5829 0.1988 0.8676 0.0240 Uiso 1.0 2 calc R . . H(4) H 0.6382 0.3479 0.7799 0.0237 Uiso 1.0 2 calc R . . H(5) H 0.5354 0.0680 0.6001 0.0376 Uiso 1.0 2 calc R . . H(6) H 0.6451 0.1784 0.5425 0.0375 Uiso 1.0 2 calc R . . H(7) H 0.5044 0.2217 0.5379 0.0377 Uiso 1.0 2 calc R . . H(8) H 0.6025 0.0222 0.8491 0.0308 Uiso 1.0 2 calc R . . H(9) H 0.6227 -0.0251 0.7519 0.0309 Uiso 1.0 2 calc R . . H(10) H 0.4869 -0.0377 0.8362 0.0311 Uiso 1.0 2 calc R . . H(11) H 0.5266 0.4900 0.6360 0.0297 Uiso 1.0 2 calc R . . H(12) H 0.4570 0.5265 0.7370 0.0297 Uiso 1.0 2 calc R . . H(13) H 0.3773 0.4859 0.6738 0.0290 Uiso 1.0 2 calc R . . H(14) H 0.3372 0.3846 0.9091 0.0359 Uiso 1.0 2 calc R . . H(15) H 0.4678 0.3338 0.9440 0.0359 Uiso 1.0 2 calc R . . H(16) H 0.3626 0.2295 0.9731 0.0361 Uiso 1.0 2 calc R . . H(17) H 0.1207 0.5015 0.4550 0.0216 Uiso 1.0 2 calc R . . H(18) H 0.1566 0.6446 0.5326 0.0247 Uiso 1.0 2 calc R . . H(19) H 0.0894 0.7276 0.6634 0.0337 Uiso 1.0 2 calc R . . H(20) H 0.0393 0.5841 0.8713 0.0385 Uiso 1.0 2 calc R . . H(21) H 0.0474 0.3543 0.9468 0.0314 Uiso 1.0 2 calc R . . H(22) H 0.1221 0.2709 0.8168 0.0250 Uiso 1.0 2 calc R . . H(23) H 0.1498 0.5302 0.2590 0.0267 Uiso 1.0 2 calc R . . H(24) H 0.2288 0.4662 0.1155 0.0307 Uiso 1.0 2 calc R . . H(25) H 0.3522 0.2819 0.1583 0.0345 Uiso 1.0 2 calc R . . H(26) H 0.3934 0.1586 0.3491 0.0320 Uiso 1.0 2 calc R . . H(27) H 0.3170 0.2228 0.4929 0.0253 Uiso 1.0 2 calc R . . H(28) H 0.1207 -0.1998 1.1122 0.0217 Uiso 1.0 2 calc R . . H(29) H 0.2111 0.0470 0.7458 0.0270 Uiso 1.0 2 calc R . . H(30) H 0.2695 -0.0446 0.6206 0.0306 Uiso 1.0 2 calc R . . H(31) H 0.3480 -0.2580 0.6929 0.0357 Uiso 1.0 2 calc R . . H(32) H 0.3592 -0.3813 0.8938 0.0353 Uiso 1.0 2 calc R . . H(33) H 0.2967 -0.2923 1.0209 0.0254 Uiso 1.0 2 calc R . . H(34) H 0.1595 0.1329 1.0592 0.0215 Uiso 1.0 2 calc R . . H(35) H 0.0954 0.1968 1.2038 0.0297 Uiso 1.0 2 calc R . . H(36) H 0.0025 0.0423 1.4027 0.0340 Uiso 1.0 2 calc R . . H(37) H -0.0259 -0.1794 1.4556 0.0275 Uiso 1.0 2 calc R . . H(38) H 0.0374 -0.2443 1.3127 0.0252 Uiso 1.0 2 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 Fe(1) 0.0146(2) 0.0137(3) 0.0147(3) -0.00002(13) -0.00307(14) -0.00643(17) O(1) 0.0298(9) 0.0241(8) 0.0240(9) 0.0135(7) -0.0144(7) -0.0138(7) O(2) 0.0297(9) 0.0159(8) 0.0203(8) -0.0071(7) 0.0031(7) -0.0082(7) N(1) 0.0154(8) 0.0158(8) 0.0187(9) 0.0022(7) -0.0022(7) -0.0083(8) N(2) 0.0185(9) 0.0143(8) 0.0180(9) -0.0006(7) -0.0048(7) -0.0083(8) C(1) 0.0142(10) 0.0267(11) 0.0259(12) -0.0011(8) -0.0031(9) -0.0131(10) C(2) 0.0160(10) 0.0213(10) 0.0226(11) -0.0033(8) -0.0042(8) -0.0090(9) C(3) 0.0278(12) 0.0371(13) 0.0282(12) 0.0039(10) -0.0029(10) -0.0237(11) C(4) 0.0232(12) 0.0186(11) 0.0335(14) 0.0097(9) -0.0135(10) -0.0099(10) C(5) 0.0281(12) 0.0141(10) 0.0293(13) -0.0018(9) -0.0067(10) -0.0063(10) C(6) 0.0289(12) 0.0314(12) 0.0281(12) 0.0018(10) -0.0088(10) -0.0212(11) C(7) 0.0166(10) 0.0163(10) 0.0206(10) 0.0004(8) -0.0038(8) -0.0086(9) C(8) 0.0185(10) 0.0164(10) 0.0186(10) 0.0023(8) -0.0039(8) -0.0070(9) C(9) 0.0155(10) 0.0190(10) 0.0234(11) 0.0015(8) -0.0043(8) -0.0124(9) C(10) 0.0212(11) 0.0166(10) 0.0243(12) 0.0005(8) -0.0046(9) -0.0080(10) C(11) 0.0256(12) 0.0199(11) 0.0386(15) 0.0044(9) -0.0073(10) -0.0170(11) C(12) 0.0264(12) 0.0368(14) 0.0324(13) 0.0079(10) -0.0080(10) -0.0260(12) C(13) 0.0256(12) 0.0307(12) 0.0226(11) 0.0097(10) -0.0093(9) -0.0152(10) C(14) 0.0203(11) 0.0201(10) 0.0220(11) 0.0030(8) -0.0046(9) -0.0114(10) C(15) 0.0160(10) 0.0170(10) 0.0206(11) -0.0043(8) -0.0005(8) -0.0093(9) C(16) 0.0196(11) 0.0193(10) 0.0276(12) 0.0004(8) -0.0066(9) -0.0110(10) C(17) 0.0315(13) 0.0265(12) 0.0187(11) -0.0062(10) -0.0051(10) -0.0099(10) C(18) 0.0318(13) 0.0304(12) 0.0234(12) -0.0026(10) -0.0030(10) -0.0175(11) C(19) 0.0293(12) 0.0231(11) 0.0273(12) 0.0039(9) -0.0069(10) -0.0165(10) C(20) 0.0242(11) 0.0184(10) 0.0193(11) 0.0000(9) -0.0048(9) -0.0083(9) C(21) 0.0201(10) 0.0146(9) 0.0221(11) 0.0002(8) -0.0051(8) -0.0080(9) C(22) 0.0191(10) 0.0143(9) 0.0212(11) -0.0018(8) -0.0029(8) -0.0055(9) C(23) 0.0164(10) 0.0174(10) 0.0226(11) -0.0010(8) -0.0019(8) -0.0109(9) C(24) 0.0225(11) 0.0211(11) 0.0238(12) 0.0037(9) -0.0090(9) -0.0127(10) C(25) 0.0282(12) 0.0251(12) 0.0226(12) -0.0012(9) -0.0075(9) -0.0123(10) C(26) 0.0315(13) 0.0290(12) 0.0283(12) 0.0007(10) -0.0057(10) -0.0205(11) C(27) 0.0354(14) 0.0184(11) 0.0348(14) 0.0040(9) -0.0060(11) -0.0163(11) C(28) 0.0273(12) 0.0153(10) 0.0216(11) 0.0003(9) -0.0055(9) -0.0065(9) C(29) 0.0154(10) 0.0164(10) 0.0203(11) 0.0026(8) -0.0052(8) -0.0069(9) C(30) 0.0190(10) 0.0169(10) 0.0176(11) 0.0003(8) -0.0001(8) -0.0047(9) C(31) 0.0246(12) 0.0219(11) 0.0277(13) 0.0036(9) -0.0056(10) -0.0134(10) C(32) 0.0298(13) 0.0340(13) 0.0209(12) 0.0081(10) -0.0060(10) -0.0159(11) C(33) 0.0223(11) 0.0283(12) 0.0179(11) 0.0025(9) -0.0020(9) -0.0052(10) C(34) 0.0194(11) 0.0192(10) 0.0244(12) 0.0007(8) -0.0044(9) -0.0068(10) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _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 Fe(1) O(1) 1.897(3) yes . . Fe(1) O(2) 1.891(4) yes . . Fe(1) N(1) 2.189(4) yes . . Fe(1) N(2) 2.190(4) yes . . O(1) C(7) 1.329(4) yes . . O(2) C(21) 1.331(4) yes . . N(1) C(1) 1.488(5) yes . . N(1) C(3) 1.479(4) yes . . N(1) C(4) 1.481(4) yes . . N(2) C(2) 1.477(4) yes . . N(2) C(5) 1.476(4) yes . . N(2) C(6) 1.486(4) yes . . C(1) C(2) 1.519(5) yes . . C(7) C(8) 1.361(4) yes . . C(7) C(9) 1.493(5) yes . . C(8) C(15) 1.463(5) yes . . C(9) C(10) 1.408(5) yes . . C(9) C(14) 1.398(4) yes . . C(10) C(11) 1.382(5) yes . . C(11) C(12) 1.389(4) yes . . C(12) C(13) 1.394(5) yes . . C(13) C(14) 1.385(5) yes . . C(15) C(16) 1.396(4) yes . . C(15) C(20) 1.405(4) yes . . C(16) C(17) 1.391(5) yes . . C(17) C(18) 1.380(5) yes . . C(18) C(19) 1.392(4) yes . . C(19) C(20) 1.388(5) yes . . C(21) C(22) 1.358(4) yes . . C(21) C(23) 1.494(5) yes . . C(22) C(29) 1.455(5) yes . . C(23) C(24) 1.397(4) yes . . C(23) C(28) 1.401(5) yes . . C(24) C(25) 1.387(5) yes . . C(25) C(26) 1.391(5) yes . . C(26) C(27) 1.388(5) yes . . C(27) C(28) 1.390(5) yes . . C(29) C(30) 1.411(5) yes . . C(29) C(34) 1.407(4) yes . . C(30) C(31) 1.381(5) yes . . C(31) C(32) 1.389(4) yes . . C(32) C(33) 1.394(5) yes . . C(33) C(34) 1.370(5) yes . . C(1) H(1) 0.990 no . . C(1) H(2) 0.990 no . . C(2) H(3) 0.990 no . . C(2) H(4) 0.990 no . . C(3) H(5) 0.980 no . . C(3) H(6) 0.980 no . . C(3) H(7) 0.980 no . . C(4) H(8) 0.980 no . . C(4) H(9) 0.980 no . . C(4) H(10) 0.980 no . . C(5) H(11) 0.980 no . . C(5) H(12) 0.980 no . . C(5) H(13) 0.980 no . . C(6) H(14) 0.980 no . . C(6) H(15) 0.980 no . . C(6) H(16) 0.980 no . . C(8) H(17) 0.950 no . . C(10) H(18) 0.950 no . . C(11) H(19) 0.950 no . . C(12) H(20) 0.950 no . . C(13) H(21) 0.950 no . . C(14) H(22) 0.950 no . . C(16) H(23) 0.950 no . . C(17) H(24) 0.950 no . . C(18) H(25) 0.950 no . . C(19) H(26) 0.950 no . . C(20) H(27) 0.950 no . . C(22) H(28) 0.950 no . . C(24) H(29) 0.950 no . . C(25) H(30) 0.950 no . . C(26) H(31) 0.950 no . . C(27) H(32) 0.950 no . . C(28) H(33) 0.950 no . . C(30) H(34) 0.950 no . . C(31) H(35) 0.950 no . . C(32) H(36) 0.950 no . . C(33) H(37) 0.950 no . . C(34) H(38) 0.950 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 O(1) Fe(1) O(2) 131.99(11) yes . . . O(1) Fe(1) N(1) 102.75(14) yes . . . O(1) Fe(1) N(2) 112.39(14) yes . . . O(2) Fe(1) N(1) 113.27(15) yes . . . O(2) Fe(1) N(2) 102.70(15) yes . . . N(1) Fe(1) N(2) 83.20(14) yes . . . Fe(1) O(1) C(7) 136.0(2) yes . . . Fe(1) O(2) C(21) 135.1(2) yes . . . Fe(1) N(1) C(1) 105.1(2) yes . . . Fe(1) N(1) C(3) 113.26(18) yes . . . Fe(1) N(1) C(4) 110.3(2) yes . . . C(1) N(1) C(3) 109.1(2) yes . . . C(1) N(1) C(4) 110.5(3) yes . . . C(3) N(1) C(4) 108.6(3) yes . . . Fe(1) N(2) C(2) 104.9(2) yes . . . Fe(1) N(2) C(5) 110.9(3) yes . . . Fe(1) N(2) C(6) 113.07(19) yes . . . C(2) N(2) C(5) 110.4(3) yes . . . C(2) N(2) C(6) 108.9(3) yes . . . C(5) N(2) C(6) 108.6(3) yes . . . N(1) C(1) C(2) 110.6(2) yes . . . N(2) C(2) C(1) 110.9(3) yes . . . O(1) C(7) C(8) 122.7(3) yes . . . O(1) C(7) C(9) 116.1(3) yes . . . C(8) C(7) C(9) 121.3(3) yes . . . C(7) C(8) C(15) 127.1(3) yes . . . C(7) C(9) C(10) 122.7(3) yes . . . C(7) C(9) C(14) 119.2(3) yes . . . C(10) C(9) C(14) 118.0(3) yes . . . C(9) C(10) C(11) 120.7(3) yes . . . C(10) C(11) C(12) 120.6(3) yes . . . C(11) C(12) C(13) 119.2(4) yes . . . C(12) C(13) C(14) 120.3(3) yes . . . C(9) C(14) C(13) 121.0(3) yes . . . C(8) C(15) C(16) 118.9(3) yes . . . C(8) C(15) C(20) 123.7(3) yes . . . C(16) C(15) C(20) 117.4(3) yes . . . C(15) C(16) C(17) 121.2(3) yes . . . C(16) C(17) C(18) 120.8(3) yes . . . C(17) C(18) C(19) 119.0(3) yes . . . C(18) C(19) C(20) 120.5(3) yes . . . C(15) C(20) C(19) 121.1(3) yes . . . O(2) C(21) C(22) 123.4(3) yes . . . O(2) C(21) C(23) 116.4(3) yes . . . C(22) C(21) C(23) 120.2(3) yes . . . C(21) C(22) C(29) 127.8(3) yes . . . C(21) C(23) C(24) 119.7(3) yes . . . C(21) C(23) C(28) 122.0(3) yes . . . C(24) C(23) C(28) 118.3(3) yes . . . C(23) C(24) C(25) 121.0(3) yes . . . C(24) C(25) C(26) 120.3(3) yes . . . C(25) C(26) C(27) 119.2(4) yes . . . C(26) C(27) C(28) 120.7(3) yes . . . C(23) C(28) C(27) 120.5(3) yes . . . C(22) C(29) C(30) 124.1(2) yes . . . C(22) C(29) C(34) 118.9(3) yes . . . C(30) C(29) C(34) 117.1(3) yes . . . C(29) C(30) C(31) 120.9(3) yes . . . C(30) C(31) C(32) 120.8(3) yes . . . C(31) C(32) C(33) 119.0(4) yes . . . C(32) C(33) C(34) 120.3(3) yes . . . C(29) C(34) C(33) 121.8(3) yes . . . N(1) C(1) H(1) 109.535 no . . . N(1) C(1) H(2) 109.556 no . . . C(2) C(1) H(1) 109.345 no . . . C(2) C(1) H(2) 109.670 no . . . H(1) C(1) H(2) 108.075 no . . . N(2) C(2) H(3) 109.496 no . . . N(2) C(2) H(4) 109.614 no . . . C(1) C(2) H(3) 109.270 no . . . C(1) C(2) H(4) 109.463 no . . . H(3) C(2) H(4) 108.041 no . . . N(1) C(3) H(5) 109.448 no . . . N(1) C(3) H(6) 109.394 no . . . N(1) C(3) H(7) 109.581 no . . . H(5) C(3) H(6) 109.465 no . . . H(5) C(3) H(7) 109.467 no . . . H(6) C(3) H(7) 109.472 no . . . N(1) C(4) H(8) 109.485 no . . . N(1) C(4) H(9) 109.467 no . . . N(1) C(4) H(10) 109.467 no . . . H(8) C(4) H(9) 109.468 no . . . H(8) C(4) H(10) 109.472 no . . . H(9) C(4) H(10) 109.469 no . . . N(2) C(5) H(11) 109.688 no . . . N(2) C(5) H(12) 109.519 no . . . N(2) C(5) H(13) 109.205 no . . . H(11) C(5) H(12) 109.465 no . . . H(11) C(5) H(13) 109.478 no . . . H(12) C(5) H(13) 109.472 no . . . N(2) C(6) H(14) 109.404 no . . . N(2) C(6) H(15) 109.485 no . . . N(2) C(6) H(16) 109.524 no . . . H(14) C(6) H(15) 109.466 no . . . H(14) C(6) H(16) 109.478 no . . . H(15) C(6) H(16) 109.471 no . . . C(7) C(8) H(17) 116.451 no . . . C(15) C(8) H(17) 116.431 no . . . C(9) C(10) H(18) 119.559 no . . . C(11) C(10) H(18) 119.777 no . . . C(10) C(11) H(19) 119.680 no . . . C(12) C(11) H(19) 119.683 no . . . C(11) C(12) H(20) 120.360 no . . . C(13) C(12) H(20) 120.465 no . . . C(12) C(13) H(21) 119.852 no . . . C(14) C(13) H(21) 119.804 no . . . C(9) C(14) H(22) 119.413 no . . . C(13) C(14) H(22) 119.629 no . . . C(15) C(16) H(23) 119.488 no . . . C(17) C(16) H(23) 119.354 no . . . C(16) C(17) H(24) 119.629 no . . . C(18) C(17) H(24) 119.540 no . . . C(17) C(18) H(25) 120.625 no . . . C(19) C(18) H(25) 120.416 no . . . C(18) C(19) H(26) 119.664 no . . . C(20) C(19) H(26) 119.883 no . . . C(15) C(20) H(27) 119.556 no . . . C(19) C(20) H(27) 119.320 no . . . C(21) C(22) H(28) 116.043 no . . . C(29) C(22) H(28) 116.193 no . . . C(23) C(24) H(29) 119.269 no . . . C(25) C(24) H(29) 119.713 no . . . C(24) C(25) H(30) 119.773 no . . . C(26) C(25) H(30) 119.896 no . . . C(25) C(26) H(31) 120.371 no . . . C(27) C(26) H(31) 120.458 no . . . C(26) C(27) H(32) 119.496 no . . . C(28) C(27) H(32) 119.833 no . . . C(23) C(28) H(33) 119.824 no . . . C(27) C(28) H(33) 119.656 no . . . C(29) C(30) H(34) 119.410 no . . . C(31) C(30) H(34) 119.702 no . . . C(30) C(31) H(35) 119.586 no . . . C(32) C(31) H(35) 119.584 no . . . C(31) C(32) H(36) 120.353 no . . . C(33) C(32) H(36) 120.628 no . . . C(32) C(33) H(37) 119.615 no . . . C(34) C(33) H(37) 120.043 no . . . C(29) C(34) H(38) 119.093 no . . . C(33) C(34) H(38) 119.075 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 O(1) Fe(1) O(2) C(21) 64.3(3) no . . . . O(2) Fe(1) O(1) C(7) 65.0(3) no . . . . O(1) Fe(1) N(1) C(1) 97.76(16) no . . . . O(1) Fe(1) N(1) C(3) -21.22(14) no . . . . O(1) Fe(1) N(1) C(4) -143.13(15) no . . . . N(1) Fe(1) O(1) C(7) -156.53(18) no . . . . O(1) Fe(1) N(2) C(2) -116.01(16) no . . . . O(1) Fe(1) N(2) C(5) 3.20(13) no . . . . O(1) Fe(1) N(2) C(6) 125.43(15) no . . . . N(2) Fe(1) O(1) C(7) -68.7(3) no . . . . O(2) Fe(1) N(1) C(1) -114.67(16) no . . . . O(2) Fe(1) N(1) C(3) 126.35(15) no . . . . O(2) Fe(1) N(1) C(4) 4.44(18) no . . . . N(1) Fe(1) O(2) C(21) -71.0(3) no . . . . O(2) Fe(1) N(2) C(2) 97.42(16) no . . . . O(2) Fe(1) N(2) C(5) -143.38(13) no . . . . O(2) Fe(1) N(2) C(6) -21.14(13) no . . . . N(2) Fe(1) O(2) C(21) -158.97(17) no . . . . N(1) Fe(1) N(2) C(2) -14.98(9) no . . . . N(1) Fe(1) N(2) C(5) 104.23(18) no . . . . N(1) Fe(1) N(2) C(6) -133.54(14) no . . . . N(2) Fe(1) N(1) C(1) -13.74(10) no . . . . N(2) Fe(1) N(1) C(3) -132.71(14) no . . . . N(2) Fe(1) N(1) C(4) 105.38(19) no . . . . Fe(1) O(1) C(7) C(8) -171.67(14) no . . . . Fe(1) O(1) C(7) C(9) 9.1(3) no . . . . Fe(1) O(2) C(21) C(22) -168.86(14) no . . . . Fe(1) O(2) C(21) C(23) 12.0(4) no . . . . Fe(1) N(1) C(1) C(2) 40.63(18) no . . . . C(3) N(1) C(1) C(2) 162.37(17) no . . . . C(4) N(1) C(1) C(2) -78.4(3) no . . . . Fe(1) N(2) C(2) C(1) 41.92(17) no . . . . C(5) N(2) C(2) C(1) -77.6(3) no . . . . C(6) N(2) C(2) C(1) 163.26(17) no . . . . N(1) C(1) C(2) N(2) -58.7(3) no . . . . O(1) C(7) C(8) C(15) 1.8(4) no . . . . O(1) C(7) C(9) C(10) 134.4(3) no . . . . O(1) C(7) C(9) C(14) -42.4(3) no . . . . C(8) C(7) C(9) C(10) -44.8(4) no . . . . C(8) C(7) C(9) C(14) 138.3(3) no . . . . C(9) C(7) C(8) C(15) -178.98(18) no . . . . C(7) C(8) C(15) C(16) -169.9(2) no . . . . C(7) C(8) C(15) C(20) 10.7(4) no . . . . C(7) C(9) C(10) C(11) -172.4(2) no . . . . C(7) C(9) C(14) C(13) 174.1(2) no . . . . C(10) C(9) C(14) C(13) -3.0(4) no . . . . C(14) C(9) C(10) C(11) 4.5(4) no . . . . C(9) C(10) C(11) C(12) -2.1(4) no . . . . C(10) C(11) C(12) C(13) -2.1(4) no . . . . C(11) C(12) C(13) C(14) 3.6(4) no . . . . C(12) C(13) C(14) C(9) -1.1(4) no . . . . C(8) C(15) C(16) C(17) 177.98(19) no . . . . C(8) C(15) C(20) C(19) -178.62(19) no . . . . C(16) C(15) C(20) C(19) 2.0(4) no . . . . C(20) C(15) C(16) C(17) -2.6(4) no . . . . C(15) C(16) C(17) C(18) 1.1(4) no . . . . C(16) C(17) C(18) C(19) 1.1(4) no . . . . C(17) C(18) C(19) C(20) -1.6(4) no . . . . C(18) C(19) C(20) C(15) 0.1(4) no . . . . O(2) C(21) C(22) C(29) 2.2(4) no . . . . O(2) C(21) C(23) C(24) -45.5(3) no . . . . O(2) C(21) C(23) C(28) 131.1(3) no . . . . C(22) C(21) C(23) C(24) 135.3(3) no . . . . C(22) C(21) C(23) C(28) -48.1(4) no . . . . C(23) C(21) C(22) C(29) -178.7(2) no . . . . C(21) C(22) C(29) C(30) 10.3(4) no . . . . C(21) C(22) C(29) C(34) -169.8(3) no . . . . C(21) C(23) C(24) C(25) 175.74(19) no . . . . C(21) C(23) C(28) C(27) -174.72(19) no . . . . C(24) C(23) C(28) C(27) 1.9(4) no . . . . C(28) C(23) C(24) C(25) -1.0(4) no . . . . C(23) C(24) C(25) C(26) -0.9(4) no . . . . C(24) C(25) C(26) C(27) 1.9(4) no . . . . C(25) C(26) C(27) C(28) -1.0(4) no . . . . C(26) C(27) C(28) C(23) -1.0(4) no . . . . C(22) C(29) C(30) C(31) -178.9(2) no . . . . C(22) C(29) C(34) C(33) 178.9(2) no . . . . C(30) C(29) C(34) C(33) -1.2(4) no . . . . C(34) C(29) C(30) C(31) 1.3(4) no . . . . C(29) C(30) C(31) C(32) -0.7(4) no . . . . C(30) C(31) C(32) C(33) -0.0(4) no . . . . C(31) C(32) C(33) C(34) 0.1(4) no . . . . C(32) C(33) C(34) C(29) 0.5(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 Fe(1) C(9) 3.357(7) no . . Fe(1) C(14) 3.091(6) no . . Fe(1) C(23) 3.346(8) no . . Fe(1) C(24) 3.114(7) no . . O(1) C(3) 3.282(6) no . . O(1) C(5) 3.460(6) no . . O(1) C(10) 3.587(8) no . . O(1) C(14) 2.895(5) no . . O(1) C(15) 2.962(5) no . . O(1) C(20) 2.872(4) no . . O(1) C(24) 3.473(8) no . . O(2) C(4) 3.470(6) no . . O(2) C(6) 3.276(7) no . . O(2) C(14) 3.446(7) no . . O(2) C(24) 2.930(5) no . . O(2) C(28) 3.563(8) no . . O(2) C(29) 2.982(6) no . . O(2) C(30) 2.910(5) no . . C(1) C(5) 3.083(7) no . . C(2) C(4) 3.100(7) no . . C(4) C(23) 3.577(7) no . . C(5) C(9) 3.569(6) no . . C(7) C(20) 3.071(5) no . . C(8) C(10) 3.092(6) no . . C(9) C(12) 2.809(6) no . . C(10) C(13) 2.774(5) no . . C(11) C(14) 2.772(7) no . . C(15) C(18) 2.820(5) no . . C(16) C(19) 2.766(7) no . . C(17) C(20) 2.763(5) no . . C(21) C(30) 3.084(5) no . . C(22) C(28) 3.074(6) no . . C(23) C(26) 2.809(6) no . . C(24) C(27) 2.768(7) no . . C(25) C(28) 2.775(5) no . . C(29) C(32) 2.817(5) no . . C(30) C(33) 2.773(6) no . . C(31) C(34) 2.761(7) no . . C(11) C(16) 3.428(7) no . 2_566 C(11) C(26) 3.503(7) no . 1_565 C(12) C(16) 3.514(6) no . 2_566 C(12) C(17) 3.482(6) no . 2_566 C(16) C(11) 3.428(7) no . 2_566 C(16) C(12) 3.514(6) no . 2_566 C(17) C(12) 3.482(6) no . 2_566 C(19) C(26) 3.582(7) no . 2_656 C(25) C(32) 3.541(7) no . 2_557 C(26) C(11) 3.503(7) no . 1_545 C(26) C(19) 3.582(7) no . 2_656 C(32) C(25) 3.541(7) no . 2_557 Fe(1) H(1) 3.2180 no . . Fe(1) H(3) 3.1948 no . . Fe(1) H(5) 3.4715 no . . Fe(1) H(7) 2.9674 no . . Fe(1) H(8) 3.4137 no . . Fe(1) H(10) 2.8948 no . . Fe(1) H(11) 3.4228 no . . Fe(1) H(13) 2.9012 no . . Fe(1) H(14) 3.4721 no . . Fe(1) H(16) 2.9696 no . . Fe(1) H(22) 2.6058 no . . Fe(1) H(29) 2.6421 no . . O(1) H(7) 2.6049 no . . O(1) H(13) 2.8696 no . . O(1) H(17) 3.1835 no . . O(1) H(22) 2.6943 no . . O(1) H(27) 2.2481 no . . O(1) H(29) 2.6884 no . . O(2) H(10) 2.8875 no . . O(2) H(16) 2.6002 no . . O(2) H(22) 2.6597 no . . O(2) H(28) 3.1856 no . . O(2) H(29) 2.7399 no . . O(2) H(34) 2.2898 no . . N(1) H(3) 2.6850 no . . N(1) H(4) 3.3228 no . . N(1) H(11) 3.5994 no . . N(2) H(1) 2.6837 no . . N(2) H(2) 3.3178 no . . C(1) H(5) 3.2245 no . . C(1) H(6) 2.4288 no . . C(1) H(7) 2.8207 no . . C(1) H(8) 2.4292 no . . C(1) H(9) 2.8985 no . . C(1) H(10) 3.2171 no . . C(1) H(11) 2.6977 no . . C(2) H(8) 2.7173 no . . C(2) H(11) 2.4207 no . . C(2) H(12) 2.8859 no . . C(2) H(13) 3.2015 no . . C(2) H(14) 3.2192 no . . C(2) H(15) 2.4298 no . . C(2) H(16) 2.8105 no . . C(3) H(1) 2.4861 no . . C(3) H(2) 2.7428 no . . C(3) H(8) 3.1846 no . . C(3) H(9) 2.3807 no . . C(3) H(10) 2.8655 no . . C(3) H(27) 3.0870 no . . C(4) H(1) 3.2719 no . . C(4) H(2) 2.5210 no . . C(4) H(3) 2.8103 no . . C(4) H(5) 2.4117 no . . C(4) H(6) 2.8083 no . . C(4) H(7) 3.2113 no . . C(5) H(1) 2.7947 no . . C(5) H(3) 3.2602 no . . C(5) H(4) 2.5119 no . . C(5) H(14) 2.4198 no . . C(5) H(15) 2.8060 no . . C(5) H(16) 3.2144 no . . C(6) H(3) 2.4808 no . . C(6) H(4) 2.7291 no . . C(6) H(11) 3.1888 no . . C(6) H(12) 2.3806 no . . C(6) H(13) 2.8656 no . . C(6) H(34) 3.1365 no . . C(7) H(13) 2.9918 no . . C(7) H(18) 2.7201 no . . C(7) H(22) 2.6392 no . . C(7) H(27) 2.8110 no . . C(7) H(29) 3.4923 no . . C(8) H(18) 2.8832 no . . C(8) H(23) 2.6100 no . . C(8) H(27) 2.7133 no . . C(9) H(13) 2.6307 no . . C(9) H(17) 2.5942 no . . C(9) H(19) 3.2797 no . . C(9) H(21) 3.2762 no . . C(10) H(13) 2.9236 no . . C(10) H(17) 2.8203 no . . C(10) H(20) 3.2653 no . . C(10) H(22) 3.2661 no . . C(11) H(13) 3.4376 no . . C(11) H(21) 3.2587 no . . C(12) H(14) 3.5569 no . . C(12) H(18) 3.2627 no . . C(12) H(22) 3.2658 no . . C(13) H(13) 3.5416 no . . C(13) H(14) 3.1029 no . . C(13) H(19) 3.2586 no . . C(13) H(34) 3.2495 no . . C(14) H(13) 3.0147 no . . C(14) H(14) 3.3622 no . . C(14) H(18) 3.2653 no . . C(14) H(20) 3.2694 no . . C(14) H(34) 3.3905 no . . C(15) H(24) 3.2786 no . . C(15) H(26) 3.2872 no . . C(16) H(17) 2.5930 no . . C(16) H(25) 3.2687 no . . C(16) H(27) 3.2552 no . . C(17) H(26) 3.2452 no . . C(18) H(23) 3.2593 no . . C(18) H(27) 3.2649 no . . C(19) H(7) 3.5646 no . . C(19) H(24) 3.2463 no . . C(19) H(30) 3.5256 no . . C(20) H(7) 2.9587 no . . C(20) H(17) 3.3386 no . . C(20) H(23) 3.2563 no . . C(20) H(25) 3.2711 no . . C(20) H(30) 3.3084 no . . C(21) H(10) 3.0245 no . . C(21) H(22) 3.4461 no . . C(21) H(29) 2.6451 no . . C(21) H(33) 2.7025 no . . C(21) H(34) 2.8295 no . . C(22) H(33) 2.8793 no . . C(22) H(34) 2.7185 no . . C(22) H(38) 2.6087 no . . C(23) H(10) 2.6388 no . . C(23) H(28) 2.5649 no . . C(23) H(30) 3.2764 no . . C(23) H(32) 3.2782 no . . C(24) H(5) 3.4082 no . . C(24) H(10) 3.0271 no . . C(24) H(27) 3.3967 no . . C(24) H(31) 3.2679 no . . C(24) H(33) 3.2624 no . . C(25) H(5) 3.1885 no . . C(25) H(10) 3.5593 no . . C(25) H(27) 3.3132 no . . C(25) H(32) 3.2537 no . . C(26) H(29) 3.2646 no . . C(26) H(33) 3.2666 no . . C(27) H(10) 3.4272 no . . C(27) H(30) 3.2556 no . . C(28) H(10) 2.8905 no . . C(28) H(28) 2.7991 no . . C(28) H(29) 3.2597 no . . C(28) H(31) 3.2718 no . . C(29) H(35) 3.2820 no . . C(29) H(37) 3.2814 no . . C(30) H(16) 3.0465 no . . C(30) H(21) 3.2175 no . . C(30) H(28) 3.3392 no . . C(30) H(36) 3.2651 no . . C(30) H(38) 3.2641 no . . C(31) H(21) 3.4651 no . . C(31) H(37) 3.2563 no . . C(32) H(34) 3.2622 no . . C(32) H(38) 3.2508 no . . C(33) H(35) 3.2568 no . . C(34) H(28) 2.5872 no . . C(34) H(34) 3.2654 no . . C(34) H(36) 3.2570 no . . H(1) H(3) 2.8661 no . . H(1) H(4) 2.3634 no . . H(1) H(5) 3.4339 no . . H(1) H(6) 2.3812 no . . H(1) H(7) 2.5958 no . . H(1) H(8) 3.3935 no . . H(1) H(11) 2.1601 no . . H(1) H(12) 3.5664 no . . H(1) H(13) 3.2852 no . . H(2) H(3) 2.3642 no . . H(2) H(4) 2.3690 no . . H(2) H(5) 3.4477 no . . H(2) H(6) 2.4517 no . . H(2) H(7) 3.3487 no . . H(2) H(8) 2.3574 no . . H(2) H(9) 2.7151 no . . H(2) H(10) 3.4510 no . . H(2) H(11) 3.4580 no . . H(3) H(8) 2.1815 no . . H(3) H(9) 3.5851 no . . H(3) H(10) 3.2970 no . . H(3) H(11) 3.3865 no . . H(3) H(14) 3.4292 no . . H(3) H(15) 2.3903 no . . H(3) H(16) 2.5809 no . . H(4) H(8) 3.4739 no . . H(4) H(11) 2.3573 no . . H(4) H(12) 2.7036 no . . H(4) H(13) 3.4421 no . . H(4) H(14) 3.4392 no . . H(4) H(15) 2.4387 no . . H(4) H(16) 3.3297 no . . H(5) H(8) 3.3375 no . . H(5) H(9) 2.1821 no . . H(5) H(10) 2.6472 no . . H(5) H(27) 3.0798 no . . H(5) H(29) 3.5904 no . . H(5) H(30) 3.2348 no . . H(6) H(8) 3.4381 no . . H(6) H(9) 2.5601 no . . H(6) H(10) 3.4808 no . . H(7) H(9) 3.3223 no . . H(7) H(10) 3.5426 no . . H(7) H(26) 3.4507 no . . H(7) H(27) 2.2990 no . . H(10) H(29) 3.4436 no . . H(10) H(33) 3.2466 no . . H(11) H(14) 3.3467 no . . H(11) H(15) 3.4386 no . . H(12) H(14) 2.1906 no . . H(12) H(15) 2.5536 no . . H(12) H(16) 3.3234 no . . H(13) H(14) 2.6508 no . . H(13) H(15) 3.4768 no . . H(13) H(16) 3.5458 no . . H(13) H(18) 3.3025 no . . H(13) H(22) 3.4280 no . . H(14) H(21) 3.1501 no . . H(14) H(22) 3.5583 no . . H(14) H(34) 3.1178 no . . H(16) H(34) 2.3517 no . . H(16) H(35) 3.5675 no . . H(17) H(18) 2.4637 no . . H(17) H(23) 2.3860 no . . H(18) H(19) 2.3247 no . . H(19) H(20) 2.3402 no . . H(20) H(21) 2.3488 no . . H(21) H(22) 2.3273 no . . H(21) H(34) 2.6296 no . . H(21) H(35) 3.1164 no . . H(22) H(29) 3.1978 no . . H(22) H(34) 2.9059 no . . H(23) H(24) 2.3261 no . . H(24) H(25) 2.3322 no . . H(25) H(26) 2.3426 no . . H(26) H(27) 2.3269 no . . H(26) H(30) 3.1634 no . . H(27) H(29) 2.8951 no . . H(27) H(30) 2.7289 no . . H(28) H(33) 2.4810 no . . H(28) H(38) 2.3770 no . . H(29) H(30) 2.3294 no . . H(30) H(31) 2.3449 no . . H(31) H(32) 2.3371 no . . H(32) H(33) 2.3325 no . . H(34) H(35) 2.3203 no . . H(35) H(36) 2.3382 no . . H(36) H(37) 2.3477 no . . H(37) H(38) 2.3077 no . . O(1) H(11) 3.2546 no . 2_666 O(2) H(8) 3.3158 no . 2_657 C(1) H(18) 3.0591 no . 2_666 C(2) H(33) 3.1932 no . 2_657 C(3) H(26) 3.3395 no . 2_656 C(3) H(31) 3.1659 no . 2_656 C(4) H(16) 3.2270 no . 2_657 C(4) H(25) 3.2871 no . 2_656 C(4) H(26) 3.3378 no . 2_656 C(5) H(7) 3.3768 no . 2_666 C(5) H(31) 3.2334 no . 1_565 C(6) H(25) 2.9326 no . 1_556 C(6) H(32) 3.3664 no . 1_565 C(7) H(1) 3.2535 no . 2_666 C(7) H(11) 3.3486 no . 2_666 C(7) H(38) 3.0072 no . 2_557 C(8) H(1) 3.1666 no . 2_666 C(8) H(4) 3.2986 no . 2_666 C(8) H(11) 3.2174 no . 2_666 C(8) H(17) 3.3435 no . 2_566 C(8) H(37) 3.1712 no . 2_557 C(8) H(38) 3.1510 no . 2_557 C(9) H(23) 3.2738 no . 2_566 C(9) H(38) 3.1633 no . 2_557 C(10) H(1) 3.2446 no . 2_666 C(10) H(2) 3.5111 no . 2_666 C(10) H(6) 3.2713 no . 2_666 C(10) H(23) 3.2557 no . 2_566 C(10) H(37) 3.2424 no . 1_564 C(11) H(6) 3.5472 no . 2_666 C(11) H(23) 3.2406 no . 2_566 C(11) H(31) 3.1539 no . 1_565 C(11) H(35) 3.2604 no . 2_567 C(11) H(36) 3.4847 no . 2_567 C(11) H(37) 3.3636 no . 1_564 C(12) H(20) 3.4936 no . 2_567 C(12) H(23) 3.1998 no . 2_566 C(12) H(24) 3.1553 no . 2_566 C(12) H(31) 3.5434 no . 1_565 C(12) H(35) 3.2299 no . 2_567 C(13) H(20) 3.4419 no . 2_567 C(13) H(23) 3.1231 no . 2_566 C(13) H(24) 3.4990 no . 2_566 C(13) H(28) 3.2780 no . 2_557 C(14) H(23) 3.1678 no . 2_566 C(14) H(28) 2.9918 no . 2_557 C(14) H(38) 3.1533 no . 2_557 C(15) H(4) 3.0098 no . 2_666 C(15) H(11) 3.0591 no . 2_666 C(15) H(12) 3.4717 no . 2_666 C(15) H(37) 2.9638 no . 2_557 C(16) H(4) 2.7154 no . 2_666 C(16) H(33) 3.1777 no . 1_564 C(16) H(37) 3.5922 no . 2_557 C(17) H(4) 3.3512 no . 2_666 C(17) H(20) 3.4885 no . 2_566 C(17) H(32) 3.3849 no . 1_564 C(17) H(33) 2.9967 no . 1_564 C(17) H(35) 3.1227 no . 1_554 C(18) H(9) 3.1364 no . 2_656 C(18) H(15) 3.4464 no . 1_554 C(18) H(32) 3.4938 no . 2_656 C(18) H(35) 2.9960 no . 1_554 C(19) H(5) 3.4043 no . 2_656 C(19) H(9) 3.1075 no . 2_656 C(19) H(12) 3.3247 no . 2_666 C(19) H(31) 3.3648 no . 2_656 C(20) H(11) 3.1984 no . 2_666 C(20) H(12) 3.2414 no . 2_666 C(20) H(37) 3.0736 no . 2_557 C(21) H(3) 3.2093 no . 2_657 C(21) H(8) 3.5753 no . 2_657 C(22) H(2) 3.3922 no . 2_657 C(22) H(3) 3.1703 no . 2_657 C(22) H(4) 3.5156 no . 2_657 C(22) H(8) 3.4946 no . 2_657 C(22) H(22) 3.2796 no . 2_557 C(25) H(19) 3.3582 no . 1_545 C(25) H(36) 3.5782 no . 2_557 C(26) H(6) 3.5049 no . 2_656 C(26) H(12) 3.2090 no . 1_545 C(26) H(19) 3.2425 no . 1_545 C(26) H(20) 3.5578 no . 1_545 C(26) H(26) 3.0920 no . 2_656 C(27) H(12) 3.3148 no . 1_545 C(27) H(14) 3.4840 no . 1_545 C(27) H(20) 3.5915 no . 1_545 C(27) H(24) 3.0877 no . 1_546 C(27) H(25) 3.4822 no . 2_656 C(27) H(26) 3.4607 no . 2_656 C(28) H(3) 3.4488 no . 2_657 C(28) H(4) 3.5513 no . 2_657 C(28) H(15) 3.2390 no . 2_657 C(28) H(24) 3.0435 no . 1_546 C(29) H(2) 2.9658 no . 2_657 C(29) H(8) 3.2208 no . 2_657 C(29) H(22) 3.5890 no . 2_557 C(29) H(29) 3.4479 no . 2_557 C(30) H(8) 3.1445 no . 2_657 C(30) H(9) 3.3663 no . 2_657 C(31) H(9) 3.3430 no . 2_657 C(31) H(19) 3.2125 no . 2_567 C(31) H(20) 3.4426 no . 2_567 C(31) H(25) 3.4314 no . 1_556 C(32) H(19) 3.1243 no . 2_567 C(32) H(29) 3.4423 no . 2_557 C(32) H(30) 3.2282 no . 2_557 C(32) H(36) 3.0076 no . 2_558 C(33) H(2) 3.2619 no . 2_657 C(33) H(18) 3.1189 no . 1_546 C(33) H(29) 3.1087 no . 2_557 C(33) H(30) 3.4898 no . 2_557 C(33) H(36) 3.4289 no . 2_558 C(34) H(2) 2.7520 no . 2_657 C(34) H(18) 3.3257 no . 1_546 C(34) H(22) 3.3635 no . 2_557 C(34) H(29) 3.0996 no . 2_557 H(1) C(7) 3.2535 no . 2_666 H(1) C(8) 3.1666 no . 2_666 H(1) C(10) 3.2446 no . 2_666 H(1) H(13) 3.2801 no . 2_666 H(1) H(17) 3.2355 no . 2_666 H(1) H(18) 2.6160 no . 2_666 H(2) C(10) 3.5111 no . 2_666 H(2) C(22) 3.3922 no . 2_657 H(2) C(29) 2.9658 no . 2_657 H(2) C(33) 3.2619 no . 2_657 H(2) C(34) 2.7520 no . 2_657 H(2) H(17) 3.3154 no . 2_666 H(2) H(18) 2.6077 no . 2_666 H(2) H(28) 3.5525 no . 2_657 H(2) H(38) 2.8565 no . 2_657 H(3) C(21) 3.2093 no . 2_657 H(3) C(22) 3.1703 no . 2_657 H(3) C(28) 3.4488 no . 2_657 H(3) H(8) 3.5140 no . 2_657 H(3) H(10) 3.2982 no . 2_657 H(3) H(28) 3.3649 no . 2_657 H(3) H(33) 2.8392 no . 2_657 H(4) C(8) 3.2986 no . 2_666 H(4) C(15) 3.0098 no . 2_666 H(4) C(16) 2.7154 no . 2_666 H(4) C(17) 3.3512 no . 2_666 H(4) C(22) 3.5156 no . 2_657 H(4) C(28) 3.5513 no . 2_657 H(4) H(17) 3.3334 no . 2_666 H(4) H(23) 2.6640 no . 2_666 H(4) H(28) 3.2791 no . 2_657 H(4) H(33) 2.6596 no . 2_657 H(5) C(19) 3.4043 no . 2_656 H(5) H(26) 2.4826 no . 2_656 H(5) H(30) 3.2865 no . 2_656 H(5) H(31) 3.3208 no . 2_656 H(6) C(10) 3.2713 no . 2_666 H(6) C(11) 3.5472 no . 2_666 H(6) C(26) 3.5049 no . 2_656 H(6) H(13) 3.5412 no . 2_666 H(6) H(18) 2.7892 no . 2_666 H(6) H(19) 3.2946 no . 2_666 H(6) H(26) 3.4734 no . 2_656 H(6) H(30) 3.1775 no . 2_656 H(6) H(31) 2.7561 no . 2_656 H(7) C(5) 3.3768 no . 2_666 H(7) H(11) 3.0259 no . 2_666 H(7) H(12) 3.2858 no . 2_666 H(7) H(13) 3.2574 no . 2_666 H(7) H(31) 2.9181 no . 2_656 H(8) O(2) 3.3158 no . 2_657 H(8) C(21) 3.5753 no . 2_657 H(8) C(22) 3.4946 no . 2_657 H(8) C(29) 3.2208 no . 2_657 H(8) C(30) 3.1445 no . 2_657 H(8) H(3) 3.5140 no . 2_657 H(8) H(16) 2.7630 no . 2_657 H(8) H(25) 3.5861 no . 2_656 H(8) H(34) 3.1981 no . 2_657 H(9) C(18) 3.1364 no . 2_656 H(9) C(19) 3.1075 no . 2_656 H(9) C(30) 3.3663 no . 2_657 H(9) C(31) 3.3430 no . 2_657 H(9) H(16) 3.2410 no . 2_657 H(9) H(25) 2.6291 no . 2_656 H(9) H(26) 2.5560 no . 2_656 H(9) H(35) 3.5635 no . 2_657 H(10) H(3) 3.2982 no . 2_657 H(10) H(15) 3.3163 no . 2_657 H(10) H(16) 3.1524 no . 2_657 H(10) H(25) 3.1961 no . 2_656 H(10) H(26) 3.3581 no . 2_656 H(11) O(1) 3.2546 no . 2_666 H(11) C(7) 3.3486 no . 2_666 H(11) C(8) 3.2174 no . 2_666 H(11) C(15) 3.0591 no . 2_666 H(11) C(20) 3.1984 no . 2_666 H(11) H(7) 3.0259 no . 2_666 H(11) H(27) 3.3199 no . 2_666 H(12) C(15) 3.4717 no . 2_666 H(12) C(19) 3.3247 no . 2_666 H(12) C(20) 3.2414 no . 2_666 H(12) C(26) 3.2090 no . 1_565 H(12) C(27) 3.3148 no . 1_565 H(12) H(7) 3.2858 no . 2_666 H(12) H(27) 3.5634 no . 2_666 H(12) H(31) 2.5383 no . 1_565 H(12) H(32) 2.7459 no . 1_565 H(13) H(1) 3.2801 no . 2_666 H(13) H(6) 3.5412 no . 2_666 H(13) H(7) 3.2574 no . 2_666 H(13) H(31) 3.1079 no . 1_565 H(14) C(27) 3.4840 no . 1_565 H(14) H(24) 3.2525 no . 1_556 H(14) H(25) 2.9393 no . 1_556 H(14) H(32) 2.6675 no . 1_565 H(15) C(18) 3.4464 no . 1_556 H(15) C(28) 3.2390 no . 2_657 H(15) H(10) 3.3163 no . 2_657 H(15) H(25) 2.5799 no . 1_556 H(15) H(32) 3.2225 no . 1_565 H(15) H(32) 3.4799 no . 2_657 H(15) H(33) 2.7244 no . 2_657 H(16) C(4) 3.2270 no . 2_657 H(16) H(8) 2.7630 no . 2_657 H(16) H(9) 3.2410 no . 2_657 H(16) H(10) 3.1524 no . 2_657 H(16) H(25) 2.7873 no . 1_556 H(17) C(8) 3.3435 no . 2_566 H(17) H(1) 3.2355 no . 2_666 H(17) H(2) 3.3154 no . 2_666 H(17) H(4) 3.3334 no . 2_666 H(17) H(17) 2.6343 no . 2_566 H(17) H(18) 3.5840 no . 2_566 H(17) H(37) 3.5077 no . 2_557 H(17) H(38) 2.8219 no . 1_564 H(17) H(38) 3.2481 no . 2_557 H(18) C(1) 3.0591 no . 2_666 H(18) C(33) 3.1189 no . 1_564 H(18) C(34) 3.3257 no . 1_564 H(18) H(1) 2.6160 no . 2_666 H(18) H(2) 2.6077 no . 2_666 H(18) H(6) 2.7892 no . 2_666 H(18) H(17) 3.5840 no . 2_566 H(18) H(37) 2.7413 no . 1_564 H(18) H(38) 3.1234 no . 1_564 H(19) C(25) 3.3582 no . 1_565 H(19) C(26) 3.2425 no . 1_565 H(19) C(31) 3.2125 no . 2_567 H(19) C(32) 3.1243 no . 2_567 H(19) H(6) 3.2946 no . 2_666 H(19) H(30) 3.2100 no . 1_565 H(19) H(31) 3.0217 no . 1_565 H(19) H(35) 2.7332 no . 2_567 H(19) H(36) 2.5687 no . 2_567 H(19) H(37) 2.9874 no . 1_564 H(20) C(12) 3.4936 no . 2_567 H(20) C(13) 3.4419 no . 2_567 H(20) C(17) 3.4885 no . 2_566 H(20) C(26) 3.5578 no . 1_565 H(20) C(27) 3.5915 no . 1_565 H(20) C(31) 3.4426 no . 2_567 H(20) H(20) 2.8891 no . 2_567 H(20) H(21) 2.7737 no . 2_567 H(20) H(24) 3.0296 no . 2_566 H(20) H(35) 2.6907 no . 2_567 H(21) H(20) 2.7737 no . 2_567 H(21) H(23) 3.5800 no . 2_566 H(21) H(24) 3.5752 no . 2_566 H(21) H(28) 3.1842 no . 2_557 H(22) C(22) 3.2796 no . 2_557 H(22) C(29) 3.5890 no . 2_557 H(22) C(34) 3.3635 no . 2_557 H(22) H(28) 2.6789 no . 2_557 H(22) H(38) 2.8909 no . 2_557 H(23) C(9) 3.2738 no . 2_566 H(23) C(10) 3.2557 no . 2_566 H(23) C(11) 3.2406 no . 2_566 H(23) C(12) 3.1998 no . 2_566 H(23) C(13) 3.1231 no . 2_566 H(23) C(14) 3.1678 no . 2_566 H(23) H(4) 2.6640 no . 2_666 H(23) H(21) 3.5800 no . 2_566 H(23) H(28) 2.7920 no . 1_564 H(23) H(33) 2.8947 no . 1_564 H(23) H(38) 3.1324 no . 1_564 H(24) C(12) 3.1553 no . 2_566 H(24) C(13) 3.4990 no . 2_566 H(24) C(27) 3.0877 no . 1_564 H(24) C(28) 3.0435 no . 1_564 H(24) H(14) 3.2525 no . 1_554 H(24) H(20) 3.0296 no . 2_566 H(24) H(21) 3.5752 no . 2_566 H(24) H(32) 2.6421 no . 1_564 H(24) H(33) 2.5430 no . 1_564 H(24) H(35) 3.1254 no . 1_554 H(25) C(4) 3.2871 no . 2_656 H(25) C(6) 2.9326 no . 1_554 H(25) C(27) 3.4822 no . 2_656 H(25) C(31) 3.4314 no . 1_554 H(25) H(8) 3.5861 no . 2_656 H(25) H(9) 2.6291 no . 2_656 H(25) H(10) 3.1961 no . 2_656 H(25) H(14) 2.9393 no . 1_554 H(25) H(15) 2.5799 no . 1_554 H(25) H(16) 2.7873 no . 1_554 H(25) H(32) 3.2920 no . 2_656 H(25) H(35) 2.9197 no . 1_554 H(26) C(3) 3.3395 no . 2_656 H(26) C(4) 3.3378 no . 2_656 H(26) C(26) 3.0920 no . 2_656 H(26) C(27) 3.4607 no . 2_656 H(26) H(5) 2.4826 no . 2_656 H(26) H(6) 3.4734 no . 2_656 H(26) H(9) 2.5560 no . 2_656 H(26) H(10) 3.3581 no . 2_656 H(26) H(31) 3.0075 no . 2_656 H(27) H(11) 3.3199 no . 2_666 H(27) H(12) 3.5634 no . 2_666 H(27) H(37) 3.1595 no . 2_557 H(28) C(13) 3.2780 no . 2_557 H(28) C(14) 2.9918 no . 2_557 H(28) H(2) 3.5525 no . 2_657 H(28) H(3) 3.3649 no . 2_657 H(28) H(4) 3.2791 no . 2_657 H(28) H(21) 3.1842 no . 2_557 H(28) H(22) 2.6789 no . 2_557 H(28) H(23) 2.7920 no . 1_546 H(29) C(29) 3.4479 no . 2_557 H(29) C(32) 3.4423 no . 2_557 H(29) C(33) 3.1087 no . 2_557 H(29) C(34) 3.0996 no . 2_557 H(29) H(37) 3.4297 no . 2_557 H(29) H(38) 3.4047 no . 2_557 H(30) C(32) 3.2282 no . 2_557 H(30) C(33) 3.4898 no . 2_557 H(30) H(5) 3.2865 no . 2_656 H(30) H(6) 3.1775 no . 2_656 H(30) H(19) 3.2100 no . 1_545 H(30) H(36) 3.1038 no . 2_557 H(30) H(37) 3.5423 no . 2_557 H(31) C(3) 3.1659 no . 2_656 H(31) C(5) 3.2334 no . 1_545 H(31) C(11) 3.1539 no . 1_545 H(31) C(12) 3.5434 no . 1_545 H(31) C(19) 3.3648 no . 2_656 H(31) H(5) 3.3208 no . 2_656 H(31) H(6) 2.7561 no . 2_656 H(31) H(7) 2.9181 no . 2_656 H(31) H(12) 2.5383 no . 1_545 H(31) H(13) 3.1079 no . 1_545 H(31) H(19) 3.0217 no . 1_545 H(31) H(26) 3.0075 no . 2_656 H(32) C(6) 3.3664 no . 1_545 H(32) C(17) 3.3849 no . 1_546 H(32) C(18) 3.4938 no . 2_656 H(32) H(12) 2.7459 no . 1_545 H(32) H(14) 2.6675 no . 1_545 H(32) H(15) 3.2225 no . 1_545 H(32) H(15) 3.4799 no . 2_657 H(32) H(24) 2.6421 no . 1_546 H(32) H(25) 3.2920 no . 2_656 H(33) C(2) 3.1932 no . 2_657 H(33) C(16) 3.1777 no . 1_546 H(33) C(17) 2.9967 no . 1_546 H(33) H(3) 2.8392 no . 2_657 H(33) H(4) 2.6596 no . 2_657 H(33) H(15) 2.7244 no . 2_657 H(33) H(23) 2.8947 no . 1_546 H(33) H(24) 2.5430 no . 1_546 H(34) H(8) 3.1981 no . 2_657 H(35) C(11) 3.2604 no . 2_567 H(35) C(12) 3.2299 no . 2_567 H(35) C(17) 3.1227 no . 1_556 H(35) C(18) 2.9960 no . 1_556 H(35) H(9) 3.5635 no . 2_657 H(35) H(19) 2.7332 no . 2_567 H(35) H(20) 2.6907 no . 2_567 H(35) H(24) 3.1254 no . 1_556 H(35) H(25) 2.9197 no . 1_556 H(36) C(11) 3.4847 no . 2_567 H(36) C(25) 3.5782 no . 2_557 H(36) C(32) 3.0076 no . 2_558 H(36) C(33) 3.4289 no . 2_558 H(36) H(19) 2.5687 no . 2_567 H(36) H(30) 3.1038 no . 2_557 H(36) H(36) 2.2407 no . 2_558 H(36) H(37) 3.0854 no . 2_558 H(37) C(8) 3.1712 no . 2_557 H(37) C(10) 3.2424 no . 1_546 H(37) C(11) 3.3636 no . 1_546 H(37) C(15) 2.9638 no . 2_557 H(37) C(16) 3.5922 no . 2_557 H(37) C(20) 3.0736 no . 2_557 H(37) H(17) 3.5077 no . 2_557 H(37) H(18) 2.7413 no . 1_546 H(37) H(19) 2.9874 no . 1_546 H(37) H(27) 3.1595 no . 2_557 H(37) H(29) 3.4297 no . 2_557 H(37) H(30) 3.5423 no . 2_557 H(37) H(36) 3.0854 no . 2_558 H(38) C(7) 3.0072 no . 2_557 H(38) C(8) 3.1510 no . 2_557 H(38) C(9) 3.1633 no . 2_557 H(38) C(14) 3.1533 no . 2_557 H(38) H(2) 2.8565 no . 2_657 H(38) H(17) 2.8219 no . 1_546 H(38) H(17) 3.2481 no . 2_557 H(38) H(18) 3.1234 no . 1_546 H(38) H(22) 2.8909 no . 2_557 H(38) H(23) 3.1324 no . 1_546 H(38) H(29) 3.4047 no . 2_557 data__n4e-FChOM-5 _database_code_depnum_ccdc_archive 'CCDC 888725' #TrackingRef 'CIF 2.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C56 H66 Fe N2 O4' _chemical_formula_moiety 'C56 H66 Fe N2 O4' _chemical_formula_weight 887.00 _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 11.523(2) _cell_length_b 31.766(5) _cell_length_c 14.061(3) _cell_angle_alpha 90.0000 _cell_angle_beta 105.738(3) _cell_angle_gamma 90.0000 _cell_volume 4953.9(15) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12367 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.48 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1896.00 _exptl_absorpt_coefficient_mu 0.350 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.784 _exptl_absorpt_correction_T_max 0.966 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn70' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.314 _diffrn_reflns_number 38564 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 0.987 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_l_min -18 _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 11203 _reflns_number_gt 9077 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1934 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11203 _refine_ls_number_parameters 634 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0045Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _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 1.440 _refine_diff_density_min -0.615 _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 Fe(1) Fe 0.65083(3) 0.253820(10) 0.49463(2) 0.01753(9) Uani 1.0 4 d . . . O(1) O 0.55016(13) 0.29394(5) 0.53284(12) 0.0252(4) Uani 1.0 4 d . . . O(2) O 0.30429(17) 0.46395(6) 0.16097(12) 0.0345(5) Uani 1.0 4 d . . . O(3) O 0.74720(13) 0.21365(5) 0.58025(12) 0.0258(4) Uani 1.0 4 d . . . O(4) O 0.98905(18) 0.05614(7) 0.30889(14) 0.0427(6) Uani 1.0 4 d . . . N(1) N 0.57247(17) 0.21736(6) 0.36092(13) 0.0252(5) Uani 1.0 4 d . . . N(2) N 0.73826(17) 0.28883(6) 0.40026(13) 0.0255(5) Uani 1.0 4 d . . . C(1) C 0.5830(3) 0.17150(8) 0.3789(2) 0.0388(7) Uani 1.0 4 d . . . C(2) C 0.4452(3) 0.22712(10) 0.31623(17) 0.0368(7) Uani 1.0 4 d . . . C(3) C 0.6458(2) 0.22990(8) 0.29288(16) 0.0286(6) Uani 1.0 4 d . . . C(4) C 0.6690(2) 0.27645(9) 0.29872(16) 0.0305(6) Uani 1.0 4 d . . . C(5) C 0.8665(2) 0.27751(10) 0.41623(17) 0.0344(7) Uani 1.0 4 d . . . C(6) C 0.7298(3) 0.33487(8) 0.4125(2) 0.0386(7) Uani 1.0 4 d . . . C(7) C 0.43388(18) 0.29774(7) 0.52823(14) 0.0196(5) Uani 1.0 4 d . . . C(8) C 0.38050(19) 0.33535(7) 0.52988(16) 0.0227(5) Uani 1.0 4 d . . . C(9) C 0.44565(19) 0.37678(7) 0.53083(15) 0.0221(5) Uani 1.0 4 d . . . C(10) C 0.36345(19) 0.25779(7) 0.52235(16) 0.0195(5) Uani 1.0 4 d . . . C(11) C 0.4202(2) 0.22113(7) 0.56602(16) 0.0234(5) Uani 1.0 4 d . . . C(12) C 0.3561(3) 0.18380(8) 0.55929(19) 0.0322(7) Uani 1.0 4 d . . . C(13) C 0.2353(3) 0.18199(8) 0.5070(3) 0.0370(7) Uani 1.0 4 d . . . C(14) C 0.1787(3) 0.21789(8) 0.4618(2) 0.0336(7) Uani 1.0 4 d . . . C(15) C 0.2415(2) 0.25557(7) 0.46989(19) 0.0257(6) Uani 1.0 4 d . . . C(16) C 0.40404(19) 0.40010(7) 0.43149(15) 0.0217(5) Uani 1.0 4 d . . . C(17) C 0.4136(2) 0.44368(7) 0.42408(16) 0.0247(6) Uani 1.0 4 d . . . C(18) C 0.3807(2) 0.46410(7) 0.33384(17) 0.0279(6) Uani 1.0 4 d . . . C(19) C 0.3372(2) 0.44097(8) 0.24722(16) 0.0259(6) Uani 1.0 4 d . . . C(20) C 0.3287(2) 0.39771(8) 0.25254(16) 0.0267(6) Uani 1.0 4 d . . . C(21) C 0.3621(2) 0.37785(7) 0.34381(16) 0.0253(6) Uani 1.0 4 d . . . C(22) C 0.2506(3) 0.44142(9) 0.07224(18) 0.0376(7) Uani 1.0 4 d . . . C(23) C 0.4437(2) 0.40358(6) 0.62036(16) 0.0233(5) Uani 1.0 4 d . . . C(24) C 0.3355(3) 0.41911(7) 0.63527(17) 0.0294(6) Uani 1.0 4 d . . . C(25) C 0.3396(3) 0.44249(8) 0.72058(19) 0.0370(7) Uani 1.0 4 d . . . C(26) C 0.4467(3) 0.45067(8) 0.79147(18) 0.0383(7) Uani 1.0 4 d . . . C(27) C 0.5522(3) 0.43515(8) 0.77598(17) 0.0361(7) Uani 1.0 4 d . . . C(28) C 0.5532(3) 0.41171(7) 0.69183(17) 0.0291(6) Uani 1.0 4 d . . . C(29) C 0.2140(3) 0.41218(9) 0.5628(2) 0.0381(7) Uani 1.0 4 d . . . C(30) C 0.6720(3) 0.39587(10) 0.6826(2) 0.0419(8) Uani 1.0 4 d . . . C(31) C 0.4492(4) 0.47652(11) 0.8829(3) 0.0581(10) Uani 1.0 4 d . . . C(32) C 0.86065(18) 0.20905(7) 0.63423(14) 0.0198(5) Uani 1.0 4 d . . . C(33) C 0.90815(19) 0.17053(7) 0.66194(16) 0.0240(6) Uani 1.0 4 d . . . C(34) C 0.84048(18) 0.13036(7) 0.62669(16) 0.0225(5) Uani 1.0 4 d . . . C(35) C 0.9330(2) 0.24842(7) 0.66087(16) 0.0218(6) Uani 1.0 4 d . . . C(36) C 1.0569(3) 0.24871(8) 0.66959(19) 0.0291(7) Uani 1.0 4 d . . . C(37) C 1.1216(3) 0.28655(9) 0.6876(2) 0.0377(7) Uani 1.0 4 d . . . C(38) C 1.0641(3) 0.32390(9) 0.69800(19) 0.0375(7) Uani 1.0 4 d . . . C(39) C 0.9426(3) 0.32390(8) 0.68998(17) 0.0307(6) Uani 1.0 4 d . . . C(40) C 0.8770(2) 0.28621(7) 0.67092(15) 0.0231(6) Uani 1.0 4 d . . . C(41) C 0.88659(18) 0.10825(7) 0.54695(15) 0.0221(5) Uani 1.0 4 d . . . C(42) C 0.9443(2) 0.13137(8) 0.48822(16) 0.0280(6) Uani 1.0 4 d . . . C(43) C 0.9775(3) 0.11302(8) 0.41075(18) 0.0330(7) Uani 1.0 4 d . . . C(44) C 0.9534(3) 0.07090(8) 0.38788(17) 0.0302(6) Uani 1.0 4 d . . . C(45) C 0.8958(3) 0.04738(8) 0.44423(19) 0.0355(7) Uani 1.0 4 d . . . C(46) C 0.8627(3) 0.06609(8) 0.52294(18) 0.0316(7) Uani 1.0 4 d . . . C(47) C 0.9549(4) 0.01461(11) 0.2764(3) 0.0539(10) Uani 1.0 4 d . . . C(48) C 0.82584(19) 0.10133(7) 0.70918(16) 0.0229(5) Uani 1.0 4 d . . . C(49) C 0.9257(2) 0.08680(7) 0.78405(16) 0.0248(6) Uani 1.0 4 d . . . C(50) C 0.9065(3) 0.06354(8) 0.86227(17) 0.0305(6) Uani 1.0 4 d . . . C(51) C 0.7913(3) 0.05373(8) 0.86882(19) 0.0322(7) Uani 1.0 4 d . . . C(52) C 0.6945(3) 0.06631(8) 0.79318(19) 0.0331(7) Uani 1.0 4 d . . . C(53) C 0.7095(2) 0.08972(7) 0.71362(18) 0.0272(6) Uani 1.0 4 d . . . C(54) C 1.0536(2) 0.09520(9) 0.7832(2) 0.0349(7) Uani 1.0 4 d . . . C(55) C 0.5988(3) 0.10289(10) 0.6336(3) 0.0455(8) Uani 1.0 4 d . . . C(56) C 0.7722(4) 0.03045(9) 0.9571(3) 0.0472(9) Uani 1.0 4 d . . . H(1) H 0.6590 0.1614 0.3685 0.0482 Uiso 1.0 4 calc R . . H(2) H 0.5152 0.1571 0.3331 0.0483 Uiso 1.0 4 calc R . . H(3) H 0.5817 0.1656 0.4470 0.0483 Uiso 1.0 4 calc R . . H(4) H 0.3946 0.2086 0.3439 0.0442 Uiso 1.0 4 calc R . . H(5) H 0.4264 0.2228 0.2447 0.0445 Uiso 1.0 4 calc R . . H(6) H 0.4297 0.2565 0.3298 0.0442 Uiso 1.0 4 calc R . . H(7) H 0.6023 0.2221 0.2243 0.0347 Uiso 1.0 4 calc R . . H(8) H 0.7236 0.2146 0.3110 0.0352 Uiso 1.0 4 calc R . . H(9) H 0.7150 0.2844 0.2513 0.0370 Uiso 1.0 4 calc R . . H(10) H 0.5913 0.2918 0.2804 0.0370 Uiso 1.0 4 calc R . . H(11) H 0.9167 0.2956 0.4676 0.0426 Uiso 1.0 4 calc R . . H(12) H 0.8895 0.2813 0.3546 0.0422 Uiso 1.0 4 calc R . . H(13) H 0.8785 0.2480 0.4371 0.0424 Uiso 1.0 4 calc R . . H(14) H 0.6564 0.3456 0.3658 0.0479 Uiso 1.0 4 calc R . . H(15) H 0.8004 0.3485 0.3997 0.0484 Uiso 1.0 4 calc R . . H(16) H 0.7273 0.3411 0.4801 0.0483 Uiso 1.0 4 calc R . . H(17) H 0.2983 0.3359 0.5305 0.0272 Uiso 1.0 4 calc R . . H(18) H 0.5322 0.3694 0.5390 0.0260 Uiso 1.0 4 calc R . . H(19) H 0.5034 0.2218 0.6007 0.0280 Uiso 1.0 4 calc R . . H(20) H 0.3954 0.1592 0.5907 0.0390 Uiso 1.0 4 calc R . . H(21) H 0.1921 0.1563 0.5022 0.0454 Uiso 1.0 4 calc R . . H(22) H 0.0963 0.2168 0.4252 0.0400 Uiso 1.0 4 calc R . . H(23) H 0.2013 0.2802 0.4393 0.0310 Uiso 1.0 4 calc R . . H(24) H 0.4432 0.4598 0.4826 0.0296 Uiso 1.0 4 calc R . . H(25) H 0.3881 0.4938 0.3309 0.0333 Uiso 1.0 4 calc R . . H(26) H 0.2999 0.3816 0.1939 0.0325 Uiso 1.0 4 calc R . . H(27) H 0.3566 0.3481 0.3464 0.0308 Uiso 1.0 4 calc R . . H(28) H 0.3137 0.4317 0.0428 0.0451 Uiso 1.0 4 calc R . . H(29) H 0.1949 0.4600 0.0256 0.0448 Uiso 1.0 4 calc R . . H(30) H 0.2063 0.4171 0.0873 0.0451 Uiso 1.0 4 calc R . . H(31) H 0.2664 0.4530 0.7301 0.0458 Uiso 1.0 4 calc R . . H(32) H 0.6264 0.4405 0.8239 0.0413 Uiso 1.0 4 calc R . . H(33) H 0.1966 0.4352 0.5147 0.0477 Uiso 1.0 4 calc R . . H(34) H 0.1517 0.4113 0.5984 0.0478 Uiso 1.0 4 calc R . . H(35) H 0.2147 0.3854 0.5284 0.0477 Uiso 1.0 4 calc R . . H(36) H 0.6883 0.3681 0.7138 0.0485 Uiso 1.0 4 calc R . . H(37) H 0.7360 0.4155 0.7152 0.0482 Uiso 1.0 4 calc R . . H(38) H 0.6692 0.3936 0.6125 0.0485 Uiso 1.0 4 calc R . . H(39) H 0.4589 0.5064 0.8692 0.0707 Uiso 1.0 4 calc R . . H(40) H 0.5166 0.4674 0.9379 0.0706 Uiso 1.0 4 calc R . . H(41) H 0.3733 0.4725 0.9005 0.0708 Uiso 1.0 4 calc R . . H(42) H 0.9869 0.1687 0.7056 0.0283 Uiso 1.0 4 calc R . . H(43) H 0.7567 0.1396 0.5921 0.0271 Uiso 1.0 4 calc R . . H(44) H 1.0973 0.2232 0.6632 0.0343 Uiso 1.0 4 calc R . . H(45) H 1.2055 0.2866 0.6926 0.0443 Uiso 1.0 4 calc R . . H(46) H 1.1087 0.3494 0.7108 0.0443 Uiso 1.0 4 calc R . . H(47) H 0.9029 0.3494 0.6973 0.0374 Uiso 1.0 4 calc R . . H(48) H 0.7928 0.2865 0.6646 0.0281 Uiso 1.0 4 calc R . . H(49) H 0.9609 0.1604 0.5021 0.0333 Uiso 1.0 4 calc R . . H(50) H 1.0173 0.1294 0.3726 0.0390 Uiso 1.0 4 calc R . . H(51) H 0.8785 0.0185 0.4294 0.0430 Uiso 1.0 4 calc R . . H(52) H 0.8233 0.0496 0.5612 0.0391 Uiso 1.0 4 calc R . . H(53) H 1.0171 -0.0051 0.3116 0.0669 Uiso 1.0 4 calc R . . H(54) H 0.9457 0.0125 0.2052 0.0666 Uiso 1.0 4 calc R . . H(55) H 0.8781 0.0077 0.2902 0.0671 Uiso 1.0 4 calc R . . H(56) H 0.9742 0.0541 0.9127 0.0367 Uiso 1.0 4 calc R . . H(57) H 0.6153 0.0587 0.7950 0.0423 Uiso 1.0 4 calc R . . H(58) H 1.0817 0.0725 0.7479 0.0426 Uiso 1.0 4 calc R . . H(59) H 1.1049 0.0966 0.8512 0.0420 Uiso 1.0 4 calc R . . H(60) H 1.0575 0.1220 0.7498 0.0427 Uiso 1.0 4 calc R . . H(61) H 0.5700 0.1301 0.6509 0.0548 Uiso 1.0 4 calc R . . H(62) H 0.5354 0.0817 0.6278 0.0544 Uiso 1.0 4 calc R . . H(63) H 0.6191 0.1054 0.5705 0.0544 Uiso 1.0 4 calc R . . H(64) H 0.7710 0.0001 0.9444 0.0609 Uiso 1.0 4 calc R . . H(65) H 0.6954 0.0390 0.9684 0.0604 Uiso 1.0 4 calc R . . H(66) H 0.8382 0.0371 1.0156 0.0606 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 Fe(1) 0.01940(18) 0.01983(18) 0.01370(18) 0.00188(10) 0.00505(12) 0.00059(10) O(1) 0.0210(8) 0.0216(8) 0.0339(9) -0.0003(6) 0.0093(7) -0.0036(7) O(2) 0.0449(11) 0.0347(10) 0.0219(8) 0.0006(8) 0.0056(7) 0.0043(7) O(3) 0.0208(8) 0.0248(8) 0.0289(8) 0.0002(6) 0.0016(6) 0.0054(7) O(4) 0.0493(12) 0.0496(12) 0.0328(10) -0.0071(9) 0.0170(9) -0.0119(9) N(1) 0.0255(10) 0.0342(11) 0.0170(9) -0.0014(8) 0.0076(7) -0.0059(8) N(2) 0.0245(10) 0.0338(11) 0.0190(9) -0.0011(8) 0.0071(7) 0.0040(8) C(1) 0.0546(17) 0.0314(13) 0.0327(13) -0.0049(12) 0.0159(12) -0.0110(11) C(2) 0.0270(12) 0.0627(18) 0.0199(11) -0.0044(12) 0.0050(9) -0.0081(11) C(3) 0.0264(12) 0.0457(15) 0.0155(10) 0.0024(10) 0.0086(9) -0.0049(10) C(4) 0.0269(12) 0.0488(15) 0.0165(10) 0.0011(10) 0.0070(9) 0.0057(10) C(5) 0.0253(12) 0.0591(17) 0.0204(11) -0.0023(11) 0.0087(9) 0.0016(11) C(6) 0.0524(16) 0.0314(13) 0.0350(13) -0.0083(12) 0.0168(12) 0.0084(11) C(7) 0.0211(10) 0.0219(10) 0.0158(9) -0.0028(8) 0.0051(8) 0.0001(8) C(8) 0.0204(10) 0.0208(10) 0.0276(11) 0.0010(8) 0.0076(8) -0.0010(8) C(9) 0.0219(10) 0.0186(10) 0.0245(11) 0.0011(8) 0.0041(8) -0.0003(8) C(10) 0.0240(11) 0.0202(10) 0.0161(9) -0.0000(8) 0.0087(8) -0.0020(8) C(11) 0.0225(10) 0.0263(11) 0.0212(10) -0.0006(8) 0.0058(8) 0.0020(9) C(12) 0.0315(13) 0.0246(12) 0.0406(14) -0.0010(9) 0.0101(10) 0.0069(10) C(13) 0.0291(13) 0.0266(12) 0.0581(17) -0.0081(10) 0.0165(12) 0.0004(11) C(14) 0.0224(12) 0.0314(13) 0.0458(15) -0.0034(9) 0.0073(10) -0.0045(11) C(15) 0.0213(11) 0.0264(11) 0.0299(12) 0.0030(8) 0.0076(9) -0.0010(9) C(16) 0.0211(10) 0.0243(11) 0.0211(10) 0.0027(8) 0.0078(8) -0.0005(8) C(17) 0.0271(11) 0.0239(11) 0.0235(11) -0.0022(9) 0.0073(9) -0.0031(9) C(18) 0.0311(12) 0.0227(11) 0.0298(12) -0.0022(9) 0.0080(9) -0.0003(9) C(19) 0.0240(11) 0.0320(12) 0.0227(11) 0.0036(9) 0.0081(9) 0.0020(9) C(20) 0.0282(11) 0.0306(12) 0.0225(11) 0.0019(9) 0.0088(9) -0.0049(9) C(21) 0.0289(12) 0.0215(11) 0.0266(11) 0.0021(8) 0.0096(9) -0.0038(9) C(22) 0.0447(15) 0.0433(15) 0.0233(12) 0.0052(12) 0.0069(10) 0.0005(11) C(23) 0.0310(12) 0.0167(10) 0.0209(10) 0.0011(8) 0.0048(9) 0.0017(8) C(24) 0.0391(13) 0.0226(11) 0.0263(11) 0.0023(9) 0.0086(10) -0.0010(9) C(25) 0.0550(17) 0.0301(13) 0.0296(13) 0.0082(12) 0.0177(12) -0.0030(10) C(26) 0.0661(18) 0.0266(12) 0.0214(11) -0.0025(12) 0.0103(11) -0.0008(9) C(27) 0.0543(17) 0.0280(12) 0.0203(11) -0.0096(11) 0.0001(11) 0.0016(9) C(28) 0.0386(13) 0.0193(11) 0.0261(12) -0.0057(9) 0.0031(10) 0.0025(9) C(29) 0.0335(14) 0.0442(16) 0.0393(14) 0.0100(11) 0.0143(11) -0.0061(12) C(30) 0.0303(13) 0.0505(17) 0.0378(14) -0.0066(12) -0.0031(11) -0.0042(12) C(31) 0.099(3) 0.0468(18) 0.0294(14) -0.0074(18) 0.0198(16) -0.0116(13) C(32) 0.0195(10) 0.0259(11) 0.0151(9) 0.0010(8) 0.0064(8) -0.0001(8) C(33) 0.0199(10) 0.0268(11) 0.0238(11) 0.0024(8) 0.0036(8) 0.0006(9) C(34) 0.0185(10) 0.0234(10) 0.0253(11) 0.0028(8) 0.0056(8) 0.0029(8) C(35) 0.0227(11) 0.0285(11) 0.0145(10) -0.0006(8) 0.0055(8) -0.0001(8) C(36) 0.0223(12) 0.0371(14) 0.0266(12) -0.0021(9) 0.0044(9) -0.0020(9) C(37) 0.0251(12) 0.0479(16) 0.0377(14) -0.0088(11) 0.0043(10) -0.0028(12) C(38) 0.0413(15) 0.0363(14) 0.0323(13) -0.0154(11) 0.0057(11) -0.0054(11) C(39) 0.0394(14) 0.0260(12) 0.0275(12) -0.0038(10) 0.0105(10) -0.0045(9) C(40) 0.0256(11) 0.0264(11) 0.0178(10) -0.0027(8) 0.0065(8) -0.0019(8) C(41) 0.0188(10) 0.0245(11) 0.0209(10) 0.0032(8) 0.0018(8) 0.0017(8) C(42) 0.0310(12) 0.0276(12) 0.0245(11) -0.0027(9) 0.0058(9) 0.0017(9) C(43) 0.0330(13) 0.0381(14) 0.0265(12) -0.0046(10) 0.0053(9) 0.0028(10) C(44) 0.0285(12) 0.0388(13) 0.0215(11) -0.0006(10) 0.0035(9) -0.0032(10) C(45) 0.0459(15) 0.0297(13) 0.0324(13) -0.0053(11) 0.0135(11) -0.0034(10) C(46) 0.0375(13) 0.0285(12) 0.0317(12) -0.0049(10) 0.0141(10) 0.0020(10) C(47) 0.071(3) 0.0464(18) 0.0486(18) 0.0033(16) 0.0236(16) -0.0166(14) C(48) 0.0222(10) 0.0224(10) 0.0248(11) 0.0019(8) 0.0073(8) -0.0020(8) C(49) 0.0248(11) 0.0269(11) 0.0242(11) 0.0029(9) 0.0091(9) -0.0010(9) C(50) 0.0364(13) 0.0306(12) 0.0244(11) 0.0019(10) 0.0078(10) 0.0011(9) C(51) 0.0455(14) 0.0228(11) 0.0344(13) -0.0031(10) 0.0213(11) -0.0052(10) C(52) 0.0336(13) 0.0292(12) 0.0428(14) -0.0062(10) 0.0211(11) -0.0040(11) C(53) 0.0232(11) 0.0245(11) 0.0358(13) -0.0005(8) 0.0114(9) -0.0020(9) C(54) 0.0226(12) 0.0441(15) 0.0363(13) 0.0063(10) 0.0052(10) 0.0089(11) C(55) 0.0220(13) 0.0469(17) 0.066(2) -0.0038(11) 0.0093(12) 0.0109(14) C(56) 0.072(2) 0.0369(15) 0.0411(15) -0.0071(14) 0.0301(15) 0.0032(12) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution SIR97 _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _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 Fe(1) O(1) 1.8965(18) yes . . Fe(1) O(3) 1.8936(16) yes . . Fe(1) N(1) 2.1841(18) yes . . Fe(1) N(2) 2.177(2) yes . . O(1) C(7) 1.329(3) yes . . O(2) C(19) 1.378(3) yes . . O(2) C(22) 1.426(3) yes . . O(3) C(32) 1.330(3) yes . . O(4) C(44) 1.367(4) yes . . O(4) C(47) 1.416(4) yes . . N(1) C(1) 1.478(4) yes . . N(1) C(2) 1.463(3) yes . . N(1) C(3) 1.492(4) yes . . N(2) C(4) 1.487(3) yes . . N(2) C(5) 1.478(4) yes . . N(2) C(6) 1.479(4) yes . . C(3) C(4) 1.501(4) yes . . C(7) C(8) 1.347(4) yes . . C(7) C(10) 1.497(4) yes . . C(8) C(9) 1.513(4) yes . . C(9) C(16) 1.538(3) yes . . C(9) C(23) 1.525(4) yes . . C(10) C(11) 1.394(3) yes . . C(10) C(15) 1.400(3) yes . . C(11) C(12) 1.387(4) yes . . C(12) C(13) 1.388(4) yes . . C(13) C(14) 1.380(4) yes . . C(14) C(15) 1.387(4) yes . . C(16) C(17) 1.395(4) yes . . C(16) C(21) 1.389(3) yes . . C(17) C(18) 1.383(4) yes . . C(18) C(19) 1.394(4) yes . . C(19) C(20) 1.381(4) yes . . C(20) C(21) 1.388(4) yes . . C(23) C(24) 1.409(4) yes . . C(23) C(28) 1.408(3) yes . . C(24) C(25) 1.401(4) yes . . C(24) C(29) 1.507(4) yes . . C(25) C(26) 1.384(4) yes . . C(26) C(27) 1.383(5) yes . . C(26) C(31) 1.519(5) yes . . C(27) C(28) 1.401(4) yes . . C(28) C(30) 1.496(4) yes . . C(32) C(33) 1.354(3) yes . . C(32) C(35) 1.493(3) yes . . C(33) C(34) 1.507(3) yes . . C(34) C(41) 1.535(4) yes . . C(34) C(48) 1.527(4) yes . . C(35) C(36) 1.399(4) yes . . C(35) C(40) 1.388(4) yes . . C(36) C(37) 1.401(4) yes . . C(37) C(38) 1.386(4) yes . . C(38) C(39) 1.374(4) yes . . C(39) C(40) 1.403(4) yes . . C(41) C(42) 1.400(4) yes . . C(41) C(46) 1.390(4) yes . . C(42) C(43) 1.378(4) yes . . C(43) C(44) 1.386(4) yes . . C(44) C(45) 1.383(4) yes . . C(45) C(46) 1.397(4) yes . . C(48) C(49) 1.410(3) yes . . C(48) C(53) 1.408(4) yes . . C(49) C(50) 1.392(4) yes . . C(49) C(54) 1.501(4) yes . . C(50) C(51) 1.390(4) yes . . C(51) C(52) 1.376(4) yes . . C(51) C(56) 1.511(5) yes . . C(52) C(53) 1.393(4) yes . . C(53) C(55) 1.513(4) yes . . C(1) H(1) 0.980 no . . C(1) H(2) 0.980 no . . C(1) H(3) 0.980 no . . C(2) H(4) 0.980 no . . C(2) H(5) 0.980 no . . C(2) H(6) 0.980 no . . C(3) H(7) 0.990 no . . C(3) H(8) 0.990 no . . C(4) H(9) 0.990 no . . C(4) H(10) 0.990 no . . C(5) H(11) 0.980 no . . C(5) H(12) 0.980 no . . C(5) H(13) 0.980 no . . C(6) H(14) 0.980 no . . C(6) H(15) 0.980 no . . C(6) H(16) 0.980 no . . C(8) H(17) 0.950 no . . C(9) H(18) 1.000 no . . C(11) H(19) 0.950 no . . C(12) H(20) 0.950 no . . C(13) H(21) 0.950 no . . C(14) H(22) 0.950 no . . C(15) H(23) 0.950 no . . C(17) H(24) 0.950 no . . C(18) H(25) 0.950 no . . C(20) H(26) 0.950 no . . C(21) H(27) 0.950 no . . C(22) H(28) 0.980 no . . C(22) H(29) 0.980 no . . C(22) H(30) 0.980 no . . C(25) H(31) 0.950 no . . C(27) H(32) 0.950 no . . C(29) H(33) 0.980 no . . C(29) H(34) 0.980 no . . C(29) H(35) 0.980 no . . C(30) H(36) 0.980 no . . C(30) H(37) 0.980 no . . C(30) H(38) 0.980 no . . C(31) H(39) 0.980 no . . C(31) H(40) 0.980 no . . C(31) H(41) 0.980 no . . C(33) H(42) 0.950 no . . C(34) H(43) 1.000 no . . C(36) H(44) 0.950 no . . C(37) H(45) 0.950 no . . C(38) H(46) 0.950 no . . C(39) H(47) 0.950 no . . C(40) H(48) 0.950 no . . C(42) H(49) 0.950 no . . C(43) H(50) 0.950 no . . C(45) H(51) 0.950 no . . C(46) H(52) 0.950 no . . C(47) H(53) 0.980 no . . C(47) H(54) 0.980 no . . C(47) H(55) 0.980 no . . C(50) H(56) 0.950 no . . C(52) H(57) 0.950 no . . C(54) H(58) 0.980 no . . C(54) H(59) 0.980 no . . C(54) H(60) 0.980 no . . C(55) H(61) 0.980 no . . C(55) H(62) 0.980 no . . C(55) H(63) 0.980 no . . C(56) H(64) 0.980 no . . C(56) H(65) 0.980 no . . C(56) H(66) 0.980 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 O(1) Fe(1) O(3) 124.82(8) yes . . . O(1) Fe(1) N(1) 117.28(7) yes . . . O(1) Fe(1) N(2) 104.43(8) yes . . . O(3) Fe(1) N(1) 102.95(7) yes . . . O(3) Fe(1) N(2) 116.32(8) yes . . . N(1) Fe(1) N(2) 84.14(8) yes . . . Fe(1) O(1) C(7) 137.15(14) yes . . . C(19) O(2) C(22) 117.1(2) yes . . . Fe(1) O(3) C(32) 138.87(15) yes . . . C(44) O(4) C(47) 117.6(3) yes . . . Fe(1) N(1) C(1) 112.32(14) yes . . . Fe(1) N(1) C(2) 112.92(16) yes . . . Fe(1) N(1) C(3) 103.68(13) yes . . . C(1) N(1) C(2) 108.0(2) yes . . . C(1) N(1) C(3) 109.8(2) yes . . . C(2) N(1) C(3) 110.11(18) yes . . . Fe(1) N(2) C(4) 103.51(15) yes . . . Fe(1) N(2) C(5) 113.09(15) yes . . . Fe(1) N(2) C(6) 112.25(18) yes . . . C(4) N(2) C(5) 109.60(19) yes . . . C(4) N(2) C(6) 109.74(19) yes . . . C(5) N(2) C(6) 108.5(2) yes . . . N(1) C(3) C(4) 110.6(2) yes . . . N(2) C(4) C(3) 110.75(19) yes . . . O(1) C(7) C(8) 122.6(2) yes . . . O(1) C(7) C(10) 116.75(19) yes . . . C(8) C(7) C(10) 120.7(2) yes . . . C(7) C(8) C(9) 122.9(2) yes . . . C(8) C(9) C(16) 112.28(16) yes . . . C(8) C(9) C(23) 112.0(2) yes . . . C(16) C(9) C(23) 114.20(18) yes . . . C(7) C(10) C(11) 120.09(18) yes . . . C(7) C(10) C(15) 121.56(19) yes . . . C(11) C(10) C(15) 118.3(2) yes . . . C(10) C(11) C(12) 120.4(2) yes . . . C(11) C(12) C(13) 120.7(3) yes . . . C(12) C(13) C(14) 119.4(3) yes . . . C(13) C(14) C(15) 120.3(3) yes . . . C(10) C(15) C(14) 120.9(2) yes . . . C(9) C(16) C(17) 122.30(18) yes . . . C(9) C(16) C(21) 120.6(2) yes . . . C(17) C(16) C(21) 117.0(2) yes . . . C(16) C(17) C(18) 121.8(2) yes . . . C(17) C(18) C(19) 119.9(2) yes . . . O(2) C(19) C(18) 116.0(3) yes . . . O(2) C(19) C(20) 124.6(2) yes . . . C(18) C(19) C(20) 119.4(2) yes . . . C(19) C(20) C(21) 119.8(2) yes . . . C(16) C(21) C(20) 122.1(2) yes . . . C(9) C(23) C(24) 122.03(18) yes . . . C(9) C(23) C(28) 118.7(2) yes . . . C(24) C(23) C(28) 119.2(2) yes . . . C(23) C(24) C(25) 119.2(3) yes . . . C(23) C(24) C(29) 123.1(3) yes . . . C(25) C(24) C(29) 117.8(3) yes . . . C(24) C(25) C(26) 122.2(3) yes . . . C(25) C(26) C(27) 118.0(3) yes . . . C(25) C(26) C(31) 121.3(3) yes . . . C(27) C(26) C(31) 120.7(3) yes . . . C(26) C(27) C(28) 122.1(3) yes . . . C(23) C(28) C(27) 119.3(3) yes . . . C(23) C(28) C(30) 122.7(3) yes . . . C(27) C(28) C(30) 118.0(3) yes . . . O(3) C(32) C(33) 121.4(2) yes . . . O(3) C(32) C(35) 116.53(19) yes . . . C(33) C(32) C(35) 122.01(18) yes . . . C(32) C(33) C(34) 122.53(18) yes . . . C(33) C(34) C(41) 112.1(2) yes . . . C(33) C(34) C(48) 114.55(18) yes . . . C(41) C(34) C(48) 114.21(19) yes . . . C(32) C(35) C(36) 121.0(2) yes . . . C(32) C(35) C(40) 120.4(2) yes . . . C(36) C(35) C(40) 118.5(2) yes . . . C(35) C(36) C(37) 120.1(3) yes . . . C(36) C(37) C(38) 120.5(3) yes . . . C(37) C(38) C(39) 119.8(3) yes . . . C(38) C(39) C(40) 120.0(3) yes . . . C(35) C(40) C(39) 121.1(3) yes . . . C(34) C(41) C(42) 120.3(2) yes . . . C(34) C(41) C(46) 122.2(3) yes . . . C(42) C(41) C(46) 117.2(3) yes . . . C(41) C(42) C(43) 121.5(3) yes . . . C(42) C(43) C(44) 120.7(3) yes . . . O(4) C(44) C(43) 115.7(3) yes . . . O(4) C(44) C(45) 125.2(3) yes . . . C(43) C(44) C(45) 119.0(3) yes . . . C(44) C(45) C(46) 120.0(3) yes . . . C(41) C(46) C(45) 121.6(3) yes . . . C(34) C(48) C(49) 122.0(2) yes . . . C(34) C(48) C(53) 119.65(18) yes . . . C(49) C(48) C(53) 118.4(3) yes . . . C(48) C(49) C(50) 119.4(3) yes . . . C(48) C(49) C(54) 122.7(3) yes . . . C(50) C(49) C(54) 117.9(2) yes . . . C(49) C(50) C(51) 122.0(2) yes . . . C(50) C(51) C(52) 118.2(3) yes . . . C(50) C(51) C(56) 121.2(3) yes . . . C(52) C(51) C(56) 120.6(3) yes . . . C(51) C(52) C(53) 121.6(3) yes . . . C(48) C(53) C(52) 120.2(2) yes . . . C(48) C(53) C(55) 121.0(3) yes . . . C(52) C(53) C(55) 118.8(3) yes . . . N(1) C(1) H(1) 109.464 no . . . N(1) C(1) H(2) 109.442 no . . . N(1) C(1) H(3) 109.485 no . . . H(1) C(1) H(2) 109.471 no . . . H(1) C(1) H(3) 109.478 no . . . H(2) C(1) H(3) 109.487 no . . . N(1) C(2) H(4) 109.735 no . . . N(1) C(2) H(5) 109.184 no . . . N(1) C(2) H(6) 109.491 no . . . H(4) C(2) H(5) 109.477 no . . . H(4) C(2) H(6) 109.471 no . . . H(5) C(2) H(6) 109.468 no . . . N(1) C(3) H(7) 109.415 no . . . N(1) C(3) H(8) 109.548 no . . . C(4) C(3) H(7) 109.621 no . . . C(4) C(3) H(8) 109.532 no . . . H(7) C(3) H(8) 108.103 no . . . N(2) C(4) H(9) 109.470 no . . . N(2) C(4) H(10) 109.384 no . . . C(3) C(4) H(9) 109.559 no . . . C(3) C(4) H(10) 109.530 no . . . H(9) C(4) H(10) 108.101 no . . . N(2) C(5) H(11) 109.563 no . . . N(2) C(5) H(12) 109.520 no . . . N(2) C(5) H(13) 109.338 no . . . H(11) C(5) H(12) 109.462 no . . . H(11) C(5) H(13) 109.469 no . . . H(12) C(5) H(13) 109.476 no . . . N(2) C(6) H(14) 109.678 no . . . N(2) C(6) H(15) 109.300 no . . . N(2) C(6) H(16) 109.443 no . . . H(14) C(6) H(15) 109.467 no . . . H(14) C(6) H(16) 109.472 no . . . H(15) C(6) H(16) 109.467 no . . . C(7) C(8) H(17) 118.538 no . . . C(9) C(8) H(17) 118.521 no . . . C(8) C(9) H(18) 105.894 no . . . C(16) C(9) H(18) 105.846 no . . . C(23) C(9) H(18) 105.861 no . . . C(10) C(11) H(19) 119.750 no . . . C(12) C(11) H(19) 119.813 no . . . C(11) C(12) H(20) 119.590 no . . . C(13) C(12) H(20) 119.697 no . . . C(12) C(13) H(21) 120.332 no . . . C(14) C(13) H(21) 120.299 no . . . C(13) C(14) H(22) 119.872 no . . . C(15) C(14) H(22) 119.829 no . . . C(10) C(15) H(23) 119.596 no . . . C(14) C(15) H(23) 119.538 no . . . C(16) C(17) H(24) 119.118 no . . . C(18) C(17) H(24) 119.122 no . . . C(17) C(18) H(25) 120.055 no . . . C(19) C(18) H(25) 120.049 no . . . C(19) C(20) H(26) 120.144 no . . . C(21) C(20) H(26) 120.087 no . . . C(16) C(21) H(27) 118.887 no . . . C(20) C(21) H(27) 118.972 no . . . O(2) C(22) H(28) 109.371 no . . . O(2) C(22) H(29) 109.477 no . . . O(2) C(22) H(30) 109.560 no . . . H(28) C(22) H(29) 109.470 no . . . H(28) C(22) H(30) 109.470 no . . . H(29) C(22) H(30) 109.479 no . . . C(24) C(25) H(31) 118.876 no . . . C(26) C(25) H(31) 118.945 no . . . C(26) C(27) H(32) 119.026 no . . . C(28) C(27) H(32) 118.841 no . . . C(24) C(29) H(33) 109.621 no . . . C(24) C(29) H(34) 109.503 no . . . C(24) C(29) H(35) 109.278 no . . . H(33) C(29) H(34) 109.476 no . . . H(33) C(29) H(35) 109.477 no . . . H(34) C(29) H(35) 109.471 no . . . C(28) C(30) H(36) 109.417 no . . . C(28) C(30) H(37) 109.590 no . . . C(28) C(30) H(38) 109.378 no . . . H(36) C(30) H(37) 109.481 no . . . H(36) C(30) H(38) 109.488 no . . . H(37) C(30) H(38) 109.475 no . . . C(26) C(31) H(39) 109.508 no . . . C(26) C(31) H(40) 109.660 no . . . C(26) C(31) H(41) 109.235 no . . . H(39) C(31) H(40) 109.476 no . . . H(39) C(31) H(41) 109.476 no . . . H(40) C(31) H(41) 109.472 no . . . C(32) C(33) H(42) 118.757 no . . . C(34) C(33) H(42) 118.711 no . . . C(33) C(34) H(43) 104.880 no . . . C(41) C(34) H(43) 105.003 no . . . C(48) C(34) H(43) 104.801 no . . . C(35) C(36) H(44) 120.041 no . . . C(37) C(36) H(44) 119.821 no . . . C(36) C(37) H(45) 119.735 no . . . C(38) C(37) H(45) 119.780 no . . . C(37) C(38) H(46) 120.092 no . . . C(39) C(38) H(46) 120.112 no . . . C(38) C(39) H(47) 120.091 no . . . C(40) C(39) H(47) 119.881 no . . . C(35) C(40) H(48) 119.431 no . . . C(39) C(40) H(48) 119.503 no . . . C(41) C(42) H(49) 119.249 no . . . C(43) C(42) H(49) 119.266 no . . . C(42) C(43) H(50) 119.649 no . . . C(44) C(43) H(50) 119.636 no . . . C(44) C(45) H(51) 120.012 no . . . C(46) C(45) H(51) 119.950 no . . . C(41) C(46) H(52) 119.134 no . . . C(45) C(46) H(52) 119.293 no . . . O(4) C(47) H(53) 109.375 no . . . O(4) C(47) H(54) 109.640 no . . . O(4) C(47) H(55) 109.371 no . . . H(53) C(47) H(54) 109.488 no . . . H(53) C(47) H(55) 109.481 no . . . H(54) C(47) H(55) 109.472 no . . . C(49) C(50) H(56) 118.914 no . . . C(51) C(50) H(56) 119.037 no . . . C(51) C(52) H(57) 119.255 no . . . C(53) C(52) H(57) 119.105 no . . . C(49) C(54) H(58) 109.513 no . . . C(49) C(54) H(59) 109.541 no . . . C(49) C(54) H(60) 109.348 no . . . H(58) C(54) H(59) 109.482 no . . . H(58) C(54) H(60) 109.478 no . . . H(59) C(54) H(60) 109.465 no . . . C(53) C(55) H(61) 109.495 no . . . C(53) C(55) H(62) 109.348 no . . . C(53) C(55) H(63) 109.577 no . . . H(61) C(55) H(62) 109.467 no . . . H(61) C(55) H(63) 109.464 no . . . H(62) C(55) H(63) 109.476 no . . . C(51) C(56) H(64) 109.323 no . . . C(51) C(56) H(65) 109.649 no . . . C(51) C(56) H(66) 109.450 no . . . H(64) C(56) H(65) 109.478 no . . . H(64) C(56) H(66) 109.459 no . . . H(65) C(56) H(66) 109.466 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 O(1) Fe(1) O(3) C(32) -96.83(19) no . . . . O(3) Fe(1) O(1) C(7) -98.56(17) no . . . . O(1) Fe(1) N(1) C(1) -124.69(12) no . . . . O(1) Fe(1) N(1) C(2) -2.30(15) no . . . . O(1) Fe(1) N(1) C(3) 116.85(10) no . . . . N(1) Fe(1) O(1) C(7) 33.2(2) no . . . . O(1) Fe(1) N(2) C(4) -101.11(10) no . . . . O(1) Fe(1) N(2) C(5) 140.37(10) no . . . . O(1) Fe(1) N(2) C(6) 17.17(11) no . . . . N(2) Fe(1) O(1) C(7) 124.00(16) no . . . . O(3) Fe(1) N(1) C(1) 16.38(14) no . . . . O(3) Fe(1) N(1) C(2) 138.78(12) no . . . . O(3) Fe(1) N(1) C(3) -102.08(10) no . . . . N(1) Fe(1) O(3) C(32) 126.03(18) no . . . . O(3) Fe(1) N(2) C(4) 117.17(10) no . . . . O(3) Fe(1) N(2) C(5) -1.36(14) no . . . . O(3) Fe(1) N(2) C(6) -124.56(10) no . . . . N(2) Fe(1) O(3) C(32) 36.2(2) no . . . . N(1) Fe(1) N(2) C(4) 15.60(10) no . . . . N(1) Fe(1) N(2) C(5) -102.93(11) no . . . . N(1) Fe(1) N(2) C(6) 133.87(11) no . . . . N(2) Fe(1) N(1) C(1) 132.08(13) no . . . . N(2) Fe(1) N(1) C(2) -105.52(12) no . . . . N(2) Fe(1) N(1) C(3) 13.62(10) no . . . . Fe(1) O(1) C(7) C(8) -155.98(14) no . . . . Fe(1) O(1) C(7) C(10) 24.8(3) no . . . . C(22) O(2) C(19) C(18) -175.1(2) no . . . . C(22) O(2) C(19) C(20) 4.3(4) no . . . . Fe(1) O(3) C(32) C(33) -158.09(15) no . . . . Fe(1) O(3) C(32) C(35) 20.8(4) no . . . . C(47) O(4) C(44) C(43) -173.4(2) no . . . . C(47) O(4) C(44) C(45) 6.0(4) no . . . . Fe(1) N(1) C(3) C(4) -41.75(16) no . . . . C(1) N(1) C(3) C(4) -161.95(16) no . . . . C(2) N(1) C(3) C(4) 79.3(2) no . . . . Fe(1) N(2) C(4) C(3) -43.64(19) no . . . . C(5) N(2) C(4) C(3) 77.3(3) no . . . . C(6) N(2) C(4) C(3) -163.6(2) no . . . . N(1) C(3) C(4) N(2) 61.3(3) no . . . . O(1) C(7) C(8) C(9) 3.8(3) no . . . . O(1) C(7) C(10) C(11) 30.0(3) no . . . . O(1) C(7) C(10) C(15) -147.20(19) no . . . . C(8) C(7) C(10) C(11) -149.3(2) no . . . . C(8) C(7) C(10) C(15) 33.6(3) no . . . . C(10) C(7) C(8) C(9) -176.98(17) no . . . . C(7) C(8) C(9) C(16) 107.7(3) no . . . . C(7) C(8) C(9) C(23) -122.2(2) no . . . . C(8) C(9) C(16) C(17) 154.98(19) no . . . . C(8) C(9) C(16) C(21) -29.2(3) no . . . . C(8) C(9) C(23) C(24) -63.6(3) no . . . . C(8) C(9) C(23) C(28) 114.13(19) no . . . . C(16) C(9) C(23) C(24) 65.4(3) no . . . . C(16) C(9) C(23) C(28) -116.84(19) no . . . . C(23) C(9) C(16) C(17) 26.1(3) no . . . . C(23) C(9) C(16) C(21) -158.11(18) no . . . . C(7) C(10) C(11) C(12) -178.77(19) no . . . . C(7) C(10) C(15) C(14) 177.4(2) no . . . . C(11) C(10) C(15) C(14) 0.2(4) no . . . . C(15) C(10) C(11) C(12) -1.5(4) no . . . . C(10) C(11) C(12) C(13) 1.6(4) no . . . . C(11) C(12) C(13) C(14) -0.4(5) no . . . . C(12) C(13) C(14) C(15) -1.0(5) no . . . . C(13) C(14) C(15) C(10) 1.1(5) no . . . . C(9) C(16) C(17) C(18) 177.17(19) no . . . . C(9) C(16) C(21) C(20) -177.22(19) no . . . . C(17) C(16) C(21) C(20) -1.2(4) no . . . . C(21) C(16) C(17) C(18) 1.3(4) no . . . . C(16) C(17) C(18) C(19) -0.3(4) no . . . . C(17) C(18) C(19) O(2) 178.7(2) no . . . . C(17) C(18) C(19) C(20) -0.7(4) no . . . . O(2) C(19) C(20) C(21) -178.6(2) no . . . . C(18) C(19) C(20) C(21) 0.7(4) no . . . . C(19) C(20) C(21) C(16) 0.3(4) no . . . . C(9) C(23) C(24) C(25) 178.10(18) no . . . . C(9) C(23) C(24) C(29) -2.5(4) no . . . . C(9) C(23) C(28) C(27) -177.97(18) no . . . . C(9) C(23) C(28) C(30) 1.3(3) no . . . . C(24) C(23) C(28) C(27) -0.2(3) no . . . . C(24) C(23) C(28) C(30) 179.08(19) no . . . . C(28) C(23) C(24) C(25) 0.4(3) no . . . . C(28) C(23) C(24) C(29) 179.75(19) no . . . . C(23) C(24) C(25) C(26) -0.5(4) no . . . . C(29) C(24) C(25) C(26) -179.9(2) no . . . . C(24) C(25) C(26) C(27) 0.3(4) no . . . . C(24) C(25) C(26) C(31) 179.3(2) no . . . . C(25) C(26) C(27) C(28) -0.1(4) no . . . . C(31) C(26) C(27) C(28) -179.1(3) no . . . . C(26) C(27) C(28) C(23) 0.0(4) no . . . . C(26) C(27) C(28) C(30) -179.3(2) no . . . . O(3) C(32) C(33) C(34) 5.5(4) no . . . . O(3) C(32) C(35) C(36) -146.69(19) no . . . . O(3) C(32) C(35) C(40) 28.9(3) no . . . . C(33) C(32) C(35) C(36) 32.2(4) no . . . . C(33) C(32) C(35) C(40) -152.2(2) no . . . . C(35) C(32) C(33) C(34) -173.39(19) no . . . . C(32) C(33) C(34) C(41) 104.4(3) no . . . . C(32) C(33) C(34) C(48) -123.4(3) no . . . . C(33) C(34) C(41) C(42) -24.8(3) no . . . . C(33) C(34) C(41) C(46) 161.94(15) no . . . . C(33) C(34) C(48) C(49) -55.9(3) no . . . . C(33) C(34) C(48) C(53) 121.7(2) no . . . . C(41) C(34) C(48) C(49) 75.4(3) no . . . . C(41) C(34) C(48) C(53) -107.0(2) no . . . . C(48) C(34) C(41) C(42) -157.21(15) no . . . . C(48) C(34) C(41) C(46) 29.5(3) no . . . . C(32) C(35) C(36) C(37) 175.38(19) no . . . . C(32) C(35) C(40) C(39) -176.08(17) no . . . . C(36) C(35) C(40) C(39) -0.4(4) no . . . . C(40) C(35) C(36) C(37) -0.3(4) no . . . . C(35) C(36) C(37) C(38) 0.7(4) no . . . . C(36) C(37) C(38) C(39) -0.4(4) no . . . . C(37) C(38) C(39) C(40) -0.3(4) no . . . . C(38) C(39) C(40) C(35) 0.7(4) no . . . . C(34) C(41) C(42) C(43) -174.48(16) no . . . . C(34) C(41) C(46) C(45) 174.09(16) no . . . . C(42) C(41) C(46) C(45) 0.6(3) no . . . . C(46) C(41) C(42) C(43) -0.9(3) no . . . . C(41) C(42) C(43) C(44) 0.7(4) no . . . . C(42) C(43) C(44) O(4) 179.25(19) no . . . . C(42) C(43) C(44) C(45) -0.2(4) no . . . . O(4) C(44) C(45) C(46) -179.45(19) no . . . . C(43) C(44) C(45) C(46) -0.1(4) no . . . . C(44) C(45) C(46) C(41) -0.2(4) no . . . . C(34) C(48) C(49) C(50) 174.22(18) no . . . . C(34) C(48) C(49) C(54) -6.0(4) no . . . . C(34) C(48) C(53) C(52) -174.37(18) no . . . . C(34) C(48) C(53) C(55) 4.6(4) no . . . . C(49) C(48) C(53) C(52) 3.3(4) no . . . . C(49) C(48) C(53) C(55) -177.71(19) no . . . . C(53) C(48) C(49) C(50) -3.4(4) no . . . . C(53) C(48) C(49) C(54) 176.34(19) no . . . . C(48) C(49) C(50) C(51) 0.6(4) no . . . . C(54) C(49) C(50) C(51) -179.2(2) no . . . . C(49) C(50) C(51) C(52) 2.4(4) no . . . . C(49) C(50) C(51) C(56) -176.7(2) no . . . . C(50) C(51) C(52) C(53) -2.6(4) no . . . . C(56) C(51) C(52) C(53) 176.6(3) no . . . . C(51) C(52) C(53) C(48) -0.3(4) no . . . . C(51) C(52) C(53) C(55) -179.3(2) 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 Fe(1) C(10) 3.440(3) no . . Fe(1) C(11) 3.255(3) no . . Fe(1) C(35) 3.456(2) no . . Fe(1) C(40) 3.239(2) no . . O(1) C(6) 3.277(4) no . . O(1) C(9) 2.891(3) no . . O(1) C(11) 2.861(3) no . . O(3) C(1) 3.238(3) no . . O(3) C(34) 2.864(3) no . . O(3) C(40) 2.853(3) no . . C(2) C(4) 3.084(4) no . . C(2) C(10) 3.423(4) no . . C(3) C(5) 3.061(4) no . . C(5) C(35) 3.441(4) no . . C(5) C(40) 3.561(4) no . . C(7) C(16) 3.505(4) no . . C(7) C(21) 3.567(3) no . . C(7) C(23) 3.594(3) no . . C(8) C(15) 2.994(4) no . . C(8) C(21) 2.900(4) no . . C(8) C(24) 3.156(4) no . . C(8) C(28) 3.546(3) no . . C(8) C(29) 3.215(4) no . . C(9) C(29) 3.041(4) no . . C(9) C(30) 2.950(4) no . . C(10) C(13) 2.802(4) no . . C(11) C(14) 2.773(4) no . . C(12) C(15) 2.761(4) no . . C(16) C(19) 2.812(3) no . . C(16) C(24) 3.229(4) no . . C(16) C(29) 3.248(4) no . . C(17) C(20) 2.762(3) no . . C(17) C(23) 2.973(4) no . . C(17) C(24) 3.419(4) no . . C(17) C(29) 3.540(4) no . . C(18) C(21) 2.755(4) no . . C(20) C(22) 2.816(4) no . . C(23) C(26) 2.825(4) no . . C(24) C(27) 2.780(4) no . . C(25) C(28) 2.778(5) no . . C(32) C(41) 3.471(4) no . . C(32) C(42) 3.508(4) no . . C(33) C(36) 3.003(4) no . . C(33) C(42) 2.870(4) no . . C(33) C(49) 3.142(4) no . . C(33) C(54) 3.145(4) no . . C(34) C(54) 3.031(3) no . . C(34) C(55) 2.945(4) no . . C(35) C(38) 2.807(4) no . . C(36) C(39) 2.779(4) no . . C(37) C(40) 2.764(4) no . . C(41) C(44) 2.817(4) no . . C(41) C(49) 3.312(4) no . . C(41) C(53) 3.549(4) no . . C(41) C(54) 3.382(4) no . . C(42) C(45) 2.761(4) no . . C(43) C(46) 2.755(4) no . . C(45) C(47) 2.826(5) no . . C(46) C(48) 2.982(4) no . . C(48) C(51) 2.823(4) no . . C(49) C(52) 2.779(4) no . . C(50) C(53) 2.764(3) no . . O(2) C(45) 3.560(3) no . 2_655 O(3) C(4) 3.442(4) no . 4_555 C(3) C(40) 3.574(4) no . 4_554 C(4) O(3) 3.442(4) no . 4_554 C(6) C(52) 3.530(4) no . 4_554 C(20) C(54) 3.321(4) no . 4_454 C(21) C(54) 3.530(4) no . 4_454 C(31) C(31) 3.515(5) no . 3_667 C(40) C(3) 3.574(4) no . 4_555 C(45) O(2) 3.560(3) no . 2_645 C(47) C(54) 3.583(5) no . 3_756 C(52) C(6) 3.530(4) no . 4_555 C(54) C(20) 3.321(4) no . 4_655 C(54) C(21) 3.530(4) no . 4_655 C(54) C(47) 3.583(5) no . 3_756 Fe(1) H(1) 3.4450 no . . Fe(1) H(3) 2.9404 no . . Fe(1) H(4) 3.4457 no . . Fe(1) H(6) 2.9445 no . . Fe(1) H(8) 3.1778 no . . Fe(1) H(10) 3.1427 no . . Fe(1) H(11) 3.4533 no . . Fe(1) H(13) 2.9527 no . . Fe(1) H(14) 3.4410 no . . Fe(1) H(16) 2.9334 no . . Fe(1) H(19) 2.7429 no . . Fe(1) H(48) 2.7110 no . . O(1) H(6) 3.0561 no . . O(1) H(14) 3.3563 no . . O(1) H(16) 2.7898 no . . O(1) H(17) 3.1859 no . . O(1) H(18) 2.4096 no . . O(1) H(19) 2.5959 no . . O(1) H(27) 3.4100 no . . O(1) H(36) 3.5167 no . . O(1) H(38) 3.5095 no . . O(1) H(48) 2.9147 no . . O(2) H(25) 2.5077 no . . O(2) H(26) 2.6595 no . . O(3) H(1) 3.3187 no . . O(3) H(3) 2.7452 no . . O(3) H(13) 3.0302 no . . O(3) H(19) 2.9122 no . . O(3) H(42) 3.1833 no . . O(3) H(43) 2.3589 no . . O(3) H(48) 2.5898 no . . O(3) H(49) 3.4063 no . . O(4) H(50) 2.4833 no . . O(4) H(51) 2.6633 no . . N(1) H(9) 3.3138 no . . N(1) H(10) 2.6548 no . . N(1) H(13) 3.5327 no . . N(2) H(6) 3.5732 no . . N(2) H(7) 3.3117 no . . N(2) H(8) 2.6555 no . . N(2) H(48) 3.5989 no . . C(1) H(4) 2.4015 no . . C(1) H(5) 2.7611 no . . C(1) H(6) 3.1991 no . . C(1) H(7) 2.7604 no . . C(1) H(8) 2.4998 no . . C(1) H(43) 3.2811 no . . C(1) H(63) 3.3526 no . . C(2) H(1) 3.1598 no . . C(2) H(2) 2.3550 no . . C(2) H(3) 2.8472 no . . C(2) H(7) 2.4981 no . . C(2) H(8) 3.2522 no . . C(2) H(10) 2.7860 no . . C(3) H(1) 2.4094 no . . C(3) H(2) 2.8961 no . . C(3) H(3) 3.2066 no . . C(3) H(4) 3.2370 no . . C(3) H(5) 2.4443 no . . C(3) H(6) 2.8089 no . . C(3) H(12) 3.1594 no . . C(3) H(13) 2.9467 no . . C(4) H(5) 3.1862 no . . C(4) H(6) 2.9754 no . . C(4) H(11) 3.2371 no . . C(4) H(12) 2.4517 no . . C(4) H(13) 2.8068 no . . C(4) H(14) 2.4089 no . . C(4) H(15) 2.8940 no . . C(4) H(16) 3.2012 no . . C(5) H(8) 2.7528 no . . C(5) H(9) 2.5057 no . . C(5) H(10) 3.2599 no . . C(5) H(14) 3.1791 no . . C(5) H(15) 2.3706 no . . C(5) H(16) 2.8713 no . . C(6) H(9) 2.7428 no . . C(6) H(10) 2.5027 no . . C(6) H(11) 2.4266 no . . C(6) H(12) 2.7847 no . . C(6) H(13) 3.2159 no . . C(6) H(18) 3.4285 no . . C(6) H(38) 3.5971 no . . C(7) H(6) 3.0702 no . . C(7) H(18) 2.5287 no . . C(7) H(19) 2.6577 no . . C(7) H(23) 2.6908 no . . C(7) H(27) 2.9405 no . . C(8) H(23) 2.7447 no . . C(8) H(27) 2.5506 no . . C(8) H(35) 2.4814 no . . C(9) H(24) 2.7206 no . . C(9) H(27) 2.6765 no . . C(9) H(33) 3.3727 no . . C(9) H(35) 2.6663 no . . C(9) H(36) 3.2576 no . . C(9) H(38) 2.5756 no . . C(10) H(4) 3.0573 no . . C(10) H(6) 3.0057 no . . C(10) H(17) 2.6039 no . . C(10) H(20) 3.2673 no . . C(10) H(22) 3.2790 no . . C(11) H(3) 3.3263 no . . C(11) H(4) 3.0813 no . . C(11) H(6) 3.5362 no . . C(11) H(21) 3.2686 no . . C(11) H(23) 3.2585 no . . C(11) H(61) 3.4123 no . . C(12) H(3) 3.4368 no . . C(12) H(4) 3.2734 no . . C(12) H(22) 3.2488 no . . C(12) H(61) 2.9866 no . . C(13) H(4) 3.4092 no . . C(13) H(19) 3.2655 no . . C(13) H(23) 3.2531 no . . C(14) H(4) 3.3549 no . . C(14) H(20) 3.2465 no . . C(15) H(4) 3.1881 no . . C(15) H(6) 3.3011 no . . C(15) H(17) 2.7136 no . . C(15) H(19) 3.2604 no . . C(15) H(21) 3.2591 no . . C(16) H(17) 2.9160 no . . C(16) H(25) 3.2801 no . . C(16) H(26) 3.2814 no . . C(16) H(33) 3.1366 no . . C(16) H(35) 2.9062 no . . C(16) H(38) 3.4114 no . . C(17) H(18) 2.9748 no . . C(17) H(27) 3.2342 no . . C(17) H(33) 3.1097 no . . C(17) H(35) 3.5569 no . . C(18) H(26) 3.2573 no . . C(19) H(24) 3.2573 no . . C(19) H(27) 3.2463 no . . C(19) H(28) 2.8288 no . . C(19) H(29) 3.1606 no . . C(19) H(30) 2.4633 no . . C(20) H(25) 3.2550 no . . C(20) H(28) 3.1018 no . . C(20) H(30) 2.4475 no . . C(21) H(14) 3.4753 no . . C(21) H(17) 3.2026 no . . C(21) H(18) 2.9204 no . . C(21) H(24) 3.2351 no . . C(21) H(35) 3.4741 no . . C(22) H(26) 2.5169 no . . C(23) H(17) 2.8065 no . . C(23) H(24) 2.6332 no . . C(23) H(31) 3.2761 no . . C(23) H(32) 3.2761 no . . C(23) H(33) 3.0044 no . . C(23) H(34) 3.3034 no . . C(23) H(35) 2.6678 no . . C(23) H(36) 2.9886 no . . C(23) H(37) 3.2910 no . . C(23) H(38) 2.6500 no . . C(24) H(17) 2.9996 no . . C(24) H(18) 3.3357 no . . C(24) H(24) 3.0438 no . . C(25) H(32) 3.2302 no . . C(25) H(33) 2.9261 no . . C(25) H(34) 2.5695 no . . C(25) H(35) 3.2486 no . . C(25) H(39) 2.9693 no . . C(25) H(40) 3.2773 no . . C(25) H(41) 2.6312 no . . C(27) H(31) 3.2293 no . . C(27) H(36) 2.9157 no . . C(27) H(37) 2.5668 no . . C(27) H(38) 3.2451 no . . C(27) H(39) 2.9589 no . . C(27) H(40) 2.6274 no . . C(27) H(41) 3.2677 no . . C(28) H(18) 2.4897 no . . C(28) H(24) 3.2512 no . . C(29) H(17) 2.6946 no . . C(29) H(24) 3.4860 no . . C(29) H(31) 2.6100 no . . C(30) H(16) 3.5382 no . . C(30) H(18) 2.3687 no . . C(30) H(32) 2.6084 no . . C(30) H(47) 3.0004 no . . C(31) H(31) 2.6741 no . . C(31) H(32) 2.6615 no . . C(32) H(13) 3.0928 no . . C(32) H(43) 2.5039 no . . C(32) H(44) 2.6833 no . . C(32) H(48) 2.6523 no . . C(32) H(49) 2.8881 no . . C(33) H(44) 2.7442 no . . C(33) H(49) 2.5030 no . . C(33) H(60) 2.3890 no . . C(34) H(3) 3.5267 no . . C(34) H(49) 2.6870 no . . C(34) H(52) 2.7143 no . . C(34) H(58) 3.3826 no . . C(34) H(60) 2.6404 no . . C(34) H(61) 3.2253 no . . C(34) H(63) 2.5829 no . . C(35) H(11) 3.0644 no . . C(35) H(13) 3.0365 no . . C(35) H(42) 2.6414 no . . C(35) H(45) 3.2816 no . . C(35) H(47) 3.2821 no . . C(36) H(11) 3.2258 no . . C(36) H(13) 3.3564 no . . C(36) H(42) 2.7533 no . . C(36) H(46) 3.2767 no . . C(36) H(48) 3.2546 no . . C(37) H(11) 3.3561 no . . C(37) H(47) 3.2472 no . . C(38) H(11) 3.3469 no . . C(38) H(44) 3.2731 no . . C(38) H(48) 3.2571 no . . C(39) H(11) 3.1884 no . . C(39) H(16) 3.3449 no . . C(39) H(36) 3.3477 no . . C(39) H(45) 3.2435 no . . C(40) H(11) 3.0300 no . . C(40) H(13) 3.5084 no . . C(40) H(16) 3.2713 no . . C(40) H(36) 3.5460 no . . C(40) H(44) 3.2569 no . . C(40) H(46) 3.2649 no . . C(41) H(1) 3.5289 no . . C(41) H(42) 2.9340 no . . C(41) H(50) 3.2759 no . . C(41) H(51) 3.2842 no . . C(41) H(58) 3.2988 no . . C(41) H(60) 3.0266 no . . C(41) H(63) 3.1900 no . . C(42) H(1) 3.3983 no . . C(42) H(42) 3.1908 no . . C(42) H(43) 2.9303 no . . C(42) H(52) 3.2431 no . . C(42) H(60) 3.5663 no . . C(43) H(51) 3.2475 no . . C(44) H(49) 3.2539 no . . C(44) H(52) 3.2601 no . . C(44) H(53) 2.8193 no . . C(44) H(54) 3.1496 no . . C(44) H(55) 2.4543 no . . C(45) H(50) 3.2449 no . . C(45) H(53) 3.1031 no . . C(45) H(55) 2.4665 no . . C(46) H(43) 2.9213 no . . C(46) H(49) 3.2424 no . . C(46) H(58) 3.4761 no . . C(46) H(63) 3.3021 no . . C(47) H(51) 2.5381 no . . C(48) H(42) 2.8432 no . . C(48) H(52) 2.6449 no . . C(48) H(56) 3.2731 no . . C(48) H(57) 3.2801 no . . C(48) H(58) 2.9932 no . . C(48) H(59) 3.2966 no . . C(48) H(60) 2.6563 no . . C(48) H(61) 2.9810 no . . C(48) H(62) 3.2893 no . . C(48) H(63) 2.6409 no . . C(49) H(42) 2.9852 no . . C(49) H(43) 3.3221 no . . C(49) H(52) 3.2556 no . . C(50) H(57) 3.2327 no . . C(50) H(58) 2.9170 no . . C(50) H(59) 2.5591 no . . C(50) H(60) 3.2361 no . . C(50) H(64) 2.9685 no . . C(50) H(65) 3.2735 no . . C(50) H(66) 2.6260 no . . C(52) H(56) 3.2293 no . . C(52) H(61) 2.9346 no . . C(52) H(62) 2.5874 no . . C(52) H(63) 3.2586 no . . C(52) H(64) 2.9506 no . . C(52) H(65) 2.6087 no . . C(52) H(66) 3.2528 no . . C(53) H(43) 2.4956 no . . C(53) H(52) 3.0756 no . . C(54) H(42) 2.6042 no . . C(54) H(56) 2.6005 no . . C(55) H(3) 3.2575 no . . C(55) H(20) 2.8789 no . . C(55) H(43) 2.3636 no . . C(55) H(52) 3.4675 no . . C(55) H(57) 2.6301 no . . C(56) H(56) 2.6749 no . . C(56) H(57) 2.6521 no . . H(1) H(4) 3.3290 no . . H(1) H(5) 3.3891 no . . H(1) H(7) 2.7458 no . . H(1) H(8) 2.0961 no . . H(1) H(43) 3.1162 no . . H(1) H(49) 3.4768 no . . H(1) H(63) 3.4864 no . . H(2) H(4) 2.1791 no . . H(2) H(5) 2.5000 no . . H(2) H(6) 3.3049 no . . H(2) H(7) 2.9044 no . . H(2) H(8) 3.0975 no . . H(3) H(4) 2.6316 no . . H(3) H(5) 3.4403 no . . H(3) H(6) 3.5449 no . . H(3) H(8) 3.2323 no . . H(3) H(19) 3.1183 no . . H(3) H(20) 3.3294 no . . H(3) H(43) 2.5840 no . . H(3) H(61) 3.1166 no . . H(3) H(63) 2.5413 no . . H(4) H(7) 3.3053 no . . H(4) H(19) 3.5102 no . . H(5) H(7) 2.1230 no . . H(5) H(8) 3.3062 no . . H(5) H(10) 2.8548 no . . H(6) H(7) 2.9927 no . . H(6) H(10) 2.4299 no . . H(6) H(23) 3.4718 no . . H(6) H(27) 3.0533 no . . H(7) H(9) 2.3412 no . . H(7) H(10) 2.3644 no . . H(8) H(9) 2.3638 no . . H(8) H(10) 2.8569 no . . H(8) H(12) 2.8084 no . . H(8) H(13) 2.3966 no . . H(9) H(11) 3.3083 no . . H(9) H(12) 2.1394 no . . H(9) H(13) 3.0067 no . . H(9) H(14) 2.7217 no . . H(9) H(15) 2.8893 no . . H(10) H(12) 3.3257 no . . H(10) H(14) 2.1060 no . . H(10) H(15) 3.1102 no . . H(10) H(16) 3.2273 no . . H(10) H(27) 3.5689 no . . H(11) H(14) 3.3517 no . . H(11) H(15) 2.1982 no . . H(11) H(16) 2.6627 no . . H(11) H(48) 3.4559 no . . H(12) H(14) 3.4106 no . . H(12) H(15) 2.5218 no . . H(12) H(16) 3.4650 no . . H(13) H(15) 3.3180 no . . H(13) H(16) 3.5655 no . . H(13) H(44) 3.5684 no . . H(13) H(49) 3.0036 no . . H(14) H(18) 3.2325 no . . H(14) H(27) 3.3919 no . . H(16) H(18) 2.7496 no . . H(16) H(36) 3.5408 no . . H(16) H(38) 2.7137 no . . H(16) H(47) 3.1829 no . . H(16) H(48) 3.0401 no . . H(17) H(18) 2.8697 no . . H(17) H(23) 2.2918 no . . H(17) H(27) 2.8709 no . . H(17) H(33) 3.3514 no . . H(17) H(34) 3.2213 no . . H(17) H(35) 1.8403 no . . H(18) H(24) 3.0793 no . . H(18) H(27) 2.9856 no . . H(18) H(36) 2.6231 no . . H(18) H(37) 3.2621 no . . H(18) H(38) 1.8067 no . . H(19) H(20) 2.3281 no . . H(19) H(61) 3.0440 no . . H(20) H(21) 2.3382 no . . H(20) H(61) 2.1666 no . . H(20) H(62) 2.9122 no . . H(20) H(63) 3.1692 no . . H(21) H(22) 2.3325 no . . H(22) H(23) 2.3280 no . . H(23) H(27) 3.2901 no . . H(23) H(35) 3.5590 no . . H(24) H(25) 2.3216 no . . H(24) H(33) 3.0950 no . . H(24) H(38) 3.4586 no . . H(26) H(27) 2.3239 no . . H(26) H(28) 2.6948 no . . H(26) H(29) 3.4219 no . . H(26) H(30) 1.9512 no . . H(27) H(35) 3.5906 no . . H(31) H(33) 2.9707 no . . H(31) H(34) 2.3680 no . . H(31) H(35) 3.4787 no . . H(31) H(39) 3.0433 no . . H(31) H(40) 3.5333 no . . H(31) H(41) 2.4564 no . . H(32) H(36) 2.9653 no . . H(32) H(37) 2.3683 no . . H(32) H(38) 3.4786 no . . H(32) H(39) 3.0284 no . . H(32) H(40) 2.4486 no . . H(32) H(41) 3.5218 no . . H(36) H(47) 2.6141 no . . H(36) H(48) 3.0161 no . . H(37) H(47) 2.9039 no . . H(38) H(47) 2.9826 no . . H(42) H(43) 2.8544 no . . H(42) H(44) 2.3195 no . . H(42) H(49) 2.8081 no . . H(42) H(58) 3.2471 no . . H(42) H(59) 3.1269 no . . H(42) H(60) 1.7244 no . . H(43) H(49) 3.0312 no . . H(43) H(52) 3.0214 no . . H(43) H(61) 2.5226 no . . H(43) H(62) 3.2904 no . . H(43) H(63) 1.8786 no . . H(44) H(45) 2.3449 no . . H(44) H(49) 3.1076 no . . H(44) H(60) 3.5115 no . . H(45) H(46) 2.3338 no . . H(46) H(47) 2.3268 no . . H(47) H(48) 2.3439 no . . H(49) H(50) 2.3124 no . . H(49) H(60) 3.5709 no . . H(51) H(52) 2.3361 no . . H(51) H(53) 2.7001 no . . H(51) H(54) 3.4487 no . . H(51) H(55) 1.9861 no . . H(52) H(58) 3.4703 no . . H(52) H(63) 2.9764 no . . H(56) H(58) 2.9678 no . . H(56) H(59) 2.3553 no . . H(56) H(60) 3.4668 no . . H(56) H(64) 3.0316 no . . H(56) H(65) 3.5393 no . . H(56) H(66) 2.4640 no . . H(57) H(61) 2.9916 no . . H(57) H(62) 2.3947 no . . H(57) H(63) 3.4971 no . . H(57) H(64) 3.0090 no . . H(57) H(65) 2.4427 no . . H(57) H(66) 3.5176 no . . Fe(1) H(7) 3.5082 no . 4_555 O(1) H(7) 2.6440 no . 4_555 O(2) H(32) 3.1298 no . 3_666 O(2) H(39) 3.0236 no . 3_666 O(2) H(40) 3.5364 no . 3_666 O(2) H(51) 2.7572 no . 2_655 O(2) H(55) 2.7578 no . 2_655 O(2) H(58) 3.3331 no . 4_454 O(2) H(62) 3.1764 no . 4_554 O(3) H(7) 3.5905 no . 4_555 O(3) H(9) 2.5320 no . 4_555 O(4) H(29) 3.3547 no . 4_655 O(4) H(37) 2.9943 no . 4_554 O(4) H(47) 3.4065 no . 4_554 C(1) H(36) 3.1581 no . 4_554 C(2) H(45) 2.8708 no . 4_454 C(3) H(19) 3.1543 no . 4_554 C(3) H(36) 3.3864 no . 4_554 C(3) H(48) 2.8372 no . 4_554 C(4) H(19) 2.9184 no . 4_554 C(4) H(48) 3.3242 no . 4_554 C(5) H(22) 3.2498 no . 1_655 C(7) H(5) 3.1361 no . 4_555 C(7) H(7) 2.9769 no . 4_555 C(8) H(5) 3.4556 no . 4_555 C(10) H(5) 3.0739 no . 4_555 C(10) H(7) 3.4363 no . 4_555 C(10) H(45) 3.4987 no . 1_455 C(11) H(5) 3.0651 no . 4_555 C(11) H(7) 3.1742 no . 4_555 C(11) H(10) 3.1488 no . 4_555 C(12) H(26) 2.9975 no . 4_555 C(13) H(26) 3.2377 no . 4_555 C(13) H(30) 3.3911 no . 4_555 C(13) H(44) 3.3115 no . 1_455 C(13) H(49) 3.2188 no . 1_455 C(13) H(50) 3.1774 no . 1_455 C(14) H(13) 3.5154 no . 1_455 C(14) H(44) 3.2201 no . 1_455 C(14) H(49) 3.2764 no . 1_455 C(14) H(50) 3.4159 no . 1_455 C(15) H(45) 3.4134 no . 1_455 C(16) H(59) 3.3252 no . 4_454 C(17) H(24) 3.5602 no . 3_666 C(17) H(57) 3.3160 no . 4_554 C(17) H(65) 3.1839 no . 4_554 C(18) H(55) 3.3211 no . 2_655 C(18) H(57) 2.9897 no . 4_554 C(18) H(58) 3.5240 no . 4_454 C(19) H(55) 3.1967 no . 2_655 C(19) H(57) 3.0912 no . 4_554 C(19) H(58) 2.9772 no . 4_454 C(19) H(59) 3.5854 no . 4_454 C(19) H(62) 3.2619 no . 4_554 C(20) H(20) 3.1602 no . 4_554 C(20) H(57) 3.4805 no . 4_554 C(20) H(58) 2.9830 no . 4_454 C(20) H(59) 3.2481 no . 4_454 C(20) H(60) 3.1777 no . 4_454 C(20) H(61) 3.5659 no . 4_554 C(20) H(62) 3.3838 no . 4_554 C(21) H(58) 3.5193 no . 4_454 C(21) H(59) 3.1021 no . 4_454 C(21) H(60) 3.3991 no . 4_454 C(22) H(20) 3.5826 no . 4_554 C(22) H(21) 3.2703 no . 4_554 C(22) H(41) 3.2648 no . 1_554 C(22) H(51) 2.8617 no . 2_655 C(22) H(55) 3.4543 no . 2_655 C(22) H(58) 3.5616 no . 4_454 C(22) H(62) 3.2456 no . 4_554 C(23) H(2) 3.4651 no . 4_555 C(24) H(64) 2.9378 no . 2_656 C(25) H(64) 2.9578 no . 2_656 C(26) H(2) 3.5273 no . 4_555 C(26) H(25) 3.3869 no . 3_666 C(27) H(1) 3.4262 no . 4_555 C(27) H(2) 3.0990 no . 4_555 C(27) H(25) 2.8953 no . 3_666 C(28) H(1) 3.3769 no . 4_555 C(28) H(2) 3.0641 no . 4_555 C(28) H(25) 3.1114 no . 3_666 C(29) H(46) 3.3387 no . 1_455 C(29) H(56) 3.1739 no . 4_454 C(29) H(59) 2.9122 no . 4_454 C(29) H(64) 2.8015 no . 2_656 C(30) H(1) 3.2214 no . 4_555 C(30) H(2) 3.5563 no . 4_555 C(30) H(25) 3.5664 no . 3_666 C(31) H(28) 3.3791 no . 1_556 C(31) H(39) 3.4009 no . 3_667 C(31) H(40) 3.0241 no . 3_667 C(31) H(41) 3.5650 no . 3_667 C(31) H(57) 3.5517 no . 2_656 C(31) H(62) 3.3510 no . 2_656 C(32) H(9) 2.6589 no . 4_555 C(32) H(12) 3.0405 no . 4_555 C(33) H(9) 3.1780 no . 4_555 C(33) H(12) 3.1685 no . 4_555 C(35) H(9) 3.2786 no . 4_555 C(35) H(12) 3.0500 no . 4_555 C(37) H(4) 3.3167 no . 4_655 C(37) H(5) 3.3965 no . 4_655 C(37) H(22) 3.4334 no . 4_655 C(38) H(22) 3.3730 no . 4_655 C(38) H(34) 3.3848 no . 1_655 C(38) H(50) 3.0396 no . 4_555 C(39) H(22) 3.5461 no . 4_655 C(39) H(50) 2.8876 no . 4_555 C(40) H(7) 3.4553 no . 4_555 C(40) H(8) 2.9820 no . 4_555 C(40) H(9) 3.3075 no . 4_555 C(40) H(12) 3.3298 no . 4_555 C(42) H(21) 2.9176 no . 1_655 C(42) H(22) 3.4736 no . 1_655 C(42) H(30) 3.3385 no . 4_655 C(43) H(21) 2.8160 no . 1_655 C(43) H(22) 3.5553 no . 1_655 C(43) H(29) 3.4735 no . 4_655 C(43) H(30) 3.2370 no . 4_655 C(43) H(37) 3.4603 no . 4_554 C(43) H(47) 3.1264 no . 4_554 C(44) H(29) 3.0871 no . 4_655 C(44) H(30) 3.4734 no . 4_655 C(44) H(37) 3.0099 no . 4_554 C(45) H(29) 3.0364 no . 2_645 C(45) H(29) 3.3322 no . 4_655 C(45) H(32) 3.1296 no . 4_554 C(45) H(37) 3.4545 no . 4_554 C(45) H(51) 3.4345 no . 3_756 C(45) H(53) 3.5672 no . 3_756 C(46) H(29) 3.4676 no . 2_645 C(46) H(32) 3.3403 no . 4_554 C(46) H(53) 3.0547 no . 3_756 C(47) H(37) 3.2942 no . 4_554 C(47) H(52) 3.5695 no . 3_756 C(47) H(58) 2.8053 no . 3_756 C(48) H(15) 3.1982 no . 4_555 C(49) H(15) 3.1979 no . 4_555 C(49) H(53) 3.0750 no . 3_756 C(49) H(54) 3.4713 no . 3_756 C(50) H(15) 3.1513 no . 4_555 C(50) H(33) 3.4478 no . 4_655 C(50) H(53) 3.3711 no . 3_756 C(50) H(54) 3.2427 no . 3_756 C(51) H(14) 3.5523 no . 4_555 C(51) H(15) 3.1347 no . 4_555 C(51) H(31) 3.4798 no . 2_646 C(52) H(14) 3.0523 no . 4_555 C(52) H(15) 3.1732 no . 4_555 C(52) H(39) 3.1262 no . 2_646 C(53) H(14) 3.1448 no . 4_555 C(53) H(15) 3.2108 no . 4_555 C(53) H(39) 3.3025 no . 2_646 C(54) H(26) 3.4801 no . 4_655 C(54) H(33) 3.3664 no . 4_655 C(54) H(35) 3.4983 no . 4_655 C(54) H(53) 3.1683 no . 3_756 C(54) H(54) 3.4253 no . 3_756 C(54) H(55) 3.5793 no . 3_756 C(55) H(14) 3.5499 no . 4_555 C(55) H(28) 3.3694 no . 4_555 C(55) H(39) 3.1353 no . 2_646 C(55) H(40) 3.4698 no . 4_554 C(56) H(31) 3.5411 no . 2_646 C(56) H(33) 3.0598 no . 2_646 C(56) H(54) 3.5656 no . 1_556 H(1) C(27) 3.4262 no . 4_554 H(1) C(28) 3.3769 no . 4_554 H(1) C(30) 3.2214 no . 4_554 H(1) H(32) 3.2995 no . 4_554 H(1) H(36) 2.4743 no . 4_554 H(1) H(37) 3.5266 no . 4_554 H(2) C(23) 3.4651 no . 4_554 H(2) C(26) 3.5273 no . 4_554 H(2) C(27) 3.0990 no . 4_554 H(2) C(28) 3.0641 no . 4_554 H(2) C(30) 3.5563 no . 4_554 H(2) H(32) 3.3724 no . 4_554 H(2) H(36) 3.0407 no . 4_554 H(4) C(37) 3.3167 no . 4_454 H(4) H(45) 2.6052 no . 4_454 H(5) C(7) 3.1361 no . 4_554 H(5) C(8) 3.4556 no . 4_554 H(5) C(10) 3.0739 no . 4_554 H(5) C(11) 3.0651 no . 4_554 H(5) C(37) 3.3965 no . 4_454 H(5) H(17) 3.5080 no . 4_554 H(5) H(19) 2.9944 no . 4_554 H(5) H(45) 2.4682 no . 4_454 H(6) H(45) 3.0937 no . 4_454 H(7) Fe(1) 3.5082 no . 4_554 H(7) O(1) 2.6440 no . 4_554 H(7) O(3) 3.5905 no . 4_554 H(7) C(7) 2.9769 no . 4_554 H(7) C(10) 3.4363 no . 4_554 H(7) C(11) 3.1742 no . 4_554 H(7) C(40) 3.4553 no . 4_554 H(7) H(19) 2.5355 no . 4_554 H(7) H(36) 3.0490 no . 4_554 H(7) H(48) 2.5682 no . 4_554 H(8) C(40) 2.9820 no . 4_554 H(8) H(36) 2.9384 no . 4_554 H(8) H(47) 3.5712 no . 4_554 H(8) H(48) 2.4002 no . 4_554 H(9) O(3) 2.5320 no . 4_554 H(9) C(32) 2.6589 no . 4_554 H(9) C(33) 3.1780 no . 4_554 H(9) C(35) 3.2786 no . 4_554 H(9) C(40) 3.3075 no . 4_554 H(9) H(19) 2.7691 no . 4_554 H(9) H(43) 3.4138 no . 4_554 H(9) H(48) 2.8216 no . 4_554 H(9) H(61) 3.2979 no . 4_554 H(10) C(11) 3.1488 no . 4_554 H(10) H(19) 2.4912 no . 4_554 H(10) H(20) 3.3718 no . 4_554 H(10) H(61) 3.0484 no . 4_554 H(11) H(22) 3.4018 no . 1_655 H(11) H(23) 3.4442 no . 1_655 H(12) C(32) 3.0405 no . 4_554 H(12) C(33) 3.1685 no . 4_554 H(12) C(35) 3.0500 no . 4_554 H(12) C(40) 3.3298 no . 4_554 H(12) H(22) 3.0951 no . 1_655 H(12) H(23) 3.4655 no . 1_655 H(12) H(42) 3.0725 no . 4_554 H(12) H(48) 3.3771 no . 4_554 H(13) C(14) 3.5154 no . 1_655 H(13) H(22) 2.7460 no . 1_655 H(14) C(51) 3.5523 no . 4_554 H(14) C(52) 3.0523 no . 4_554 H(14) C(53) 3.1448 no . 4_554 H(14) C(55) 3.5499 no . 4_554 H(14) H(57) 3.1951 no . 4_554 H(14) H(61) 3.0145 no . 4_554 H(15) C(48) 3.1982 no . 4_554 H(15) C(49) 3.1979 no . 4_554 H(15) C(50) 3.1513 no . 4_554 H(15) C(51) 3.1347 no . 4_554 H(15) C(52) 3.1732 no . 4_554 H(15) C(53) 3.2108 no . 4_554 H(17) H(5) 3.5080 no . 4_555 H(17) H(45) 3.1794 no . 1_455 H(17) H(59) 3.5873 no . 4_454 H(19) C(3) 3.1543 no . 4_555 H(19) C(4) 2.9184 no . 4_555 H(19) H(5) 2.9944 no . 4_555 H(19) H(7) 2.5355 no . 4_555 H(19) H(9) 2.7691 no . 4_555 H(19) H(10) 2.4912 no . 4_555 H(20) C(20) 3.1602 no . 4_555 H(20) C(22) 3.5826 no . 4_555 H(20) H(10) 3.3718 no . 4_555 H(20) H(26) 2.4216 no . 4_555 H(20) H(28) 3.0557 no . 4_555 H(20) H(30) 3.2511 no . 4_555 H(21) C(22) 3.2703 no . 4_555 H(21) C(42) 2.9176 no . 1_455 H(21) C(43) 2.8160 no . 1_455 H(21) H(26) 2.9059 no . 4_555 H(21) H(28) 3.1098 no . 4_555 H(21) H(30) 2.6047 no . 4_555 H(21) H(44) 3.4905 no . 1_455 H(21) H(49) 2.6667 no . 1_455 H(21) H(50) 2.4720 no . 1_455 H(22) C(5) 3.2498 no . 1_455 H(22) C(37) 3.4334 no . 4_454 H(22) C(38) 3.3730 no . 4_454 H(22) C(39) 3.5461 no . 4_454 H(22) C(42) 3.4736 no . 1_455 H(22) C(43) 3.5553 no . 1_455 H(22) H(11) 3.4018 no . 1_455 H(22) H(12) 3.0951 no . 1_455 H(22) H(13) 2.7460 no . 1_455 H(22) H(44) 3.3491 no . 1_455 H(22) H(49) 2.7817 no . 1_455 H(22) H(50) 2.9536 no . 1_455 H(23) H(11) 3.4442 no . 1_455 H(23) H(12) 3.4655 no . 1_455 H(23) H(45) 3.5545 no . 1_455 H(24) C(17) 3.5602 no . 3_666 H(24) H(24) 2.8521 no . 3_666 H(24) H(25) 3.1725 no . 3_666 H(24) H(64) 3.1871 no . 2_656 H(24) H(65) 3.1560 no . 2_656 H(24) H(65) 2.9666 no . 4_554 H(25) C(26) 3.3869 no . 3_666 H(25) C(27) 2.8953 no . 3_666 H(25) C(28) 3.1114 no . 3_666 H(25) C(30) 3.5664 no . 3_666 H(25) H(24) 3.1725 no . 3_666 H(25) H(32) 2.9854 no . 3_666 H(25) H(37) 3.2023 no . 3_666 H(25) H(55) 3.1090 no . 2_655 H(25) H(57) 3.2583 no . 4_554 H(25) H(65) 3.5251 no . 2_656 H(26) C(12) 2.9975 no . 4_554 H(26) C(13) 3.2377 no . 4_554 H(26) C(54) 3.4801 no . 4_454 H(26) H(20) 2.4216 no . 4_554 H(26) H(21) 2.9059 no . 4_554 H(26) H(58) 3.1717 no . 4_454 H(26) H(60) 3.1029 no . 4_454 H(26) H(61) 3.3488 no . 4_554 H(26) H(62) 3.3107 no . 4_554 H(27) H(59) 3.4074 no . 4_454 H(27) H(60) 3.4767 no . 4_454 H(28) C(31) 3.3791 no . 1_554 H(28) C(55) 3.3694 no . 4_554 H(28) H(20) 3.0557 no . 4_554 H(28) H(21) 3.1098 no . 4_554 H(28) H(39) 3.2409 no . 3_666 H(28) H(40) 3.2852 no . 1_554 H(28) H(41) 2.6259 no . 1_554 H(28) H(61) 3.5292 no . 4_554 H(28) H(62) 2.5454 no . 4_554 H(29) O(4) 3.3547 no . 4_454 H(29) C(43) 3.4735 no . 4_454 H(29) C(44) 3.0871 no . 4_454 H(29) C(45) 3.0364 no . 2_655 H(29) C(45) 3.3322 no . 4_454 H(29) C(46) 3.4676 no . 2_655 H(29) H(41) 3.0732 no . 1_554 H(29) H(51) 2.2049 no . 2_655 H(29) H(51) 3.5933 no . 4_454 H(29) H(52) 3.0830 no . 2_655 H(29) H(53) 3.4591 no . 4_454 H(29) H(55) 3.3009 no . 2_655 H(30) C(13) 3.3911 no . 4_554 H(30) C(42) 3.3385 no . 4_454 H(30) C(43) 3.2370 no . 4_454 H(30) C(44) 3.4734 no . 4_454 H(30) H(20) 3.2511 no . 4_554 H(30) H(21) 2.6047 no . 4_554 H(30) H(50) 3.5309 no . 4_454 H(30) H(51) 3.3557 no . 2_655 H(30) H(58) 3.0045 no . 4_454 H(30) H(60) 3.4405 no . 4_454 H(31) C(51) 3.4798 no . 2_656 H(31) C(56) 3.5411 no . 2_656 H(31) H(64) 2.8053 no . 2_656 H(32) O(2) 3.1298 no . 3_666 H(32) C(45) 3.1296 no . 4_555 H(32) C(46) 3.3403 no . 4_555 H(32) H(1) 3.2995 no . 4_555 H(32) H(2) 3.3724 no . 4_555 H(32) H(25) 2.9854 no . 3_666 H(32) H(51) 3.1614 no . 4_555 H(32) H(52) 3.5035 no . 4_555 H(32) H(55) 3.4764 no . 4_555 H(33) C(50) 3.4478 no . 4_454 H(33) C(54) 3.3664 no . 4_454 H(33) C(56) 3.0598 no . 2_656 H(33) H(56) 2.5975 no . 4_454 H(33) H(59) 2.4703 no . 4_454 H(33) H(64) 2.1452 no . 2_656 H(33) H(65) 3.5100 no . 2_656 H(33) H(66) 3.2735 no . 2_656 H(34) C(38) 3.3848 no . 1_455 H(34) H(46) 2.6526 no . 1_455 H(34) H(56) 3.0511 no . 4_454 H(34) H(59) 3.3783 no . 4_454 H(34) H(64) 3.0660 no . 2_656 H(35) C(54) 3.4983 no . 4_454 H(35) H(46) 3.3288 no . 1_455 H(35) H(56) 3.4019 no . 4_454 H(35) H(59) 2.5337 no . 4_454 H(36) C(1) 3.1581 no . 4_555 H(36) C(3) 3.3864 no . 4_555 H(36) H(1) 2.4743 no . 4_555 H(36) H(2) 3.0407 no . 4_555 H(36) H(7) 3.0490 no . 4_555 H(36) H(8) 2.9384 no . 4_555 H(37) O(4) 2.9943 no . 4_555 H(37) C(43) 3.4603 no . 4_555 H(37) C(44) 3.0099 no . 4_555 H(37) C(45) 3.4545 no . 4_555 H(37) C(47) 3.2942 no . 4_555 H(37) H(1) 3.5266 no . 4_555 H(37) H(25) 3.2023 no . 3_666 H(37) H(54) 3.3574 no . 4_555 H(37) H(55) 2.9673 no . 4_555 H(38) H(65) 3.0189 no . 4_554 H(38) H(66) 3.4562 no . 4_554 H(39) O(2) 3.0236 no . 3_666 H(39) C(31) 3.4009 no . 3_667 H(39) C(52) 3.1262 no . 2_656 H(39) C(53) 3.3025 no . 2_656 H(39) C(55) 3.1353 no . 2_656 H(39) H(28) 3.2409 no . 3_666 H(39) H(39) 3.5638 no . 3_667 H(39) H(40) 2.7783 no . 3_667 H(39) H(41) 3.3590 no . 3_667 H(39) H(57) 2.7845 no . 2_656 H(39) H(62) 2.3936 no . 2_656 H(39) H(63) 3.4387 no . 2_656 H(40) O(2) 3.5364 no . 3_666 H(40) C(31) 3.0241 no . 3_667 H(40) C(55) 3.4698 no . 4_555 H(40) H(28) 3.2852 no . 1_556 H(40) H(39) 2.7783 no . 3_667 H(40) H(40) 2.8034 no . 3_667 H(40) H(41) 2.9769 no . 3_667 H(40) H(52) 3.5303 no . 4_555 H(40) H(62) 3.0478 no . 4_555 H(40) H(63) 3.0024 no . 4_555 H(41) C(22) 3.2648 no . 1_556 H(41) C(31) 3.5650 no . 3_667 H(41) H(28) 2.6259 no . 1_556 H(41) H(29) 3.0732 no . 1_556 H(41) H(39) 3.3590 no . 3_667 H(41) H(40) 2.9769 no . 3_667 H(41) H(52) 3.4762 no . 2_656 H(42) H(12) 3.0725 no . 4_555 H(43) H(9) 3.4138 no . 4_555 H(44) C(13) 3.3115 no . 1_655 H(44) C(14) 3.2201 no . 1_655 H(44) H(21) 3.4905 no . 1_655 H(44) H(22) 3.3491 no . 1_655 H(45) C(2) 2.8708 no . 4_655 H(45) C(10) 3.4987 no . 1_655 H(45) C(15) 3.4134 no . 1_655 H(45) H(4) 2.6052 no . 4_655 H(45) H(5) 2.4682 no . 4_655 H(45) H(6) 3.0937 no . 4_655 H(45) H(17) 3.1794 no . 1_655 H(45) H(23) 3.5545 no . 1_655 H(46) C(29) 3.3387 no . 1_655 H(46) H(34) 2.6526 no . 1_655 H(46) H(35) 3.3288 no . 1_655 H(46) H(50) 2.8350 no . 4_555 H(47) O(4) 3.4065 no . 4_555 H(47) C(43) 3.1264 no . 4_555 H(47) H(8) 3.5712 no . 4_555 H(47) H(50) 2.5512 no . 4_555 H(48) C(3) 2.8372 no . 4_555 H(48) C(4) 3.3242 no . 4_555 H(48) H(7) 2.5682 no . 4_555 H(48) H(8) 2.4002 no . 4_555 H(48) H(9) 2.8216 no . 4_555 H(48) H(12) 3.3771 no . 4_555 H(49) C(13) 3.2188 no . 1_655 H(49) C(14) 3.2764 no . 1_655 H(49) H(21) 2.6667 no . 1_655 H(49) H(22) 2.7817 no . 1_655 H(50) C(13) 3.1774 no . 1_655 H(50) C(14) 3.4159 no . 1_655 H(50) C(38) 3.0396 no . 4_554 H(50) C(39) 2.8876 no . 4_554 H(50) H(21) 2.4720 no . 1_655 H(50) H(22) 2.9536 no . 1_655 H(50) H(30) 3.5309 no . 4_655 H(50) H(46) 2.8350 no . 4_554 H(50) H(47) 2.5512 no . 4_554 H(51) O(2) 2.7572 no . 2_645 H(51) C(22) 2.8617 no . 2_645 H(51) C(45) 3.4345 no . 3_756 H(51) H(29) 2.2049 no . 2_645 H(51) H(29) 3.5933 no . 4_655 H(51) H(30) 3.3557 no . 2_645 H(51) H(32) 3.1614 no . 4_554 H(51) H(51) 3.1856 no . 3_756 H(51) H(53) 3.5374 no . 3_756 H(52) C(47) 3.5695 no . 3_756 H(52) H(29) 3.0830 no . 2_645 H(52) H(32) 3.5035 no . 4_554 H(52) H(40) 3.5303 no . 4_554 H(52) H(41) 3.4762 no . 2_646 H(52) H(53) 2.6059 no . 3_756 H(53) C(45) 3.5672 no . 3_756 H(53) C(46) 3.0547 no . 3_756 H(53) C(49) 3.0750 no . 3_756 H(53) C(50) 3.3711 no . 3_756 H(53) C(54) 3.1683 no . 3_756 H(53) H(29) 3.4591 no . 4_655 H(53) H(51) 3.5374 no . 3_756 H(53) H(52) 2.6059 no . 3_756 H(53) H(56) 3.5426 no . 3_756 H(53) H(58) 2.4612 no . 3_756 H(54) C(49) 3.4713 no . 3_756 H(54) C(50) 3.2427 no . 3_756 H(54) C(54) 3.4253 no . 3_756 H(54) C(56) 3.5656 no . 1_554 H(54) H(37) 3.3574 no . 4_554 H(54) H(56) 2.9844 no . 3_756 H(54) H(58) 2.8172 no . 3_756 H(54) H(59) 3.5689 no . 3_756 H(54) H(66) 2.7309 no . 1_554 H(55) O(2) 2.7578 no . 2_645 H(55) C(18) 3.3211 no . 2_645 H(55) C(19) 3.1967 no . 2_645 H(55) C(22) 3.4543 no . 2_645 H(55) C(54) 3.5793 no . 3_756 H(55) H(25) 3.1090 no . 2_645 H(55) H(29) 3.3009 no . 2_645 H(55) H(32) 3.4764 no . 4_554 H(55) H(37) 2.9674 no . 4_554 H(55) H(58) 2.6689 no . 3_756 H(56) C(29) 3.1739 no . 4_655 H(56) H(33) 2.5975 no . 4_655 H(56) H(34) 3.0511 no . 4_655 H(56) H(35) 3.4019 no . 4_655 H(56) H(53) 3.5426 no . 3_756 H(56) H(54) 2.9844 no . 3_756 H(56) H(64) 3.5241 no . 3_757 H(56) H(66) 3.5896 no . 3_757 H(57) C(17) 3.3160 no . 4_555 H(57) C(18) 2.9897 no . 4_555 H(57) C(19) 3.0912 no . 4_555 H(57) C(20) 3.4805 no . 4_555 H(57) C(31) 3.5517 no . 2_646 H(57) H(14) 3.1951 no . 4_555 H(57) H(25) 3.2583 no . 4_555 H(57) H(39) 2.7845 no . 2_646 H(58) O(2) 3.3331 no . 4_655 H(58) C(18) 3.5240 no . 4_655 H(58) C(19) 2.9772 no . 4_655 H(58) C(20) 2.9830 no . 4_655 H(58) C(21) 3.5193 no . 4_655 H(58) C(22) 3.5616 no . 4_655 H(58) C(47) 2.8053 no . 3_756 H(58) H(26) 3.1717 no . 4_655 H(58) H(30) 3.0045 no . 4_655 H(58) H(53) 2.4612 no . 3_756 H(58) H(54) 2.8172 no . 3_756 H(58) H(55) 2.6689 no . 3_756 H(59) C(16) 3.3252 no . 4_655 H(59) C(19) 3.5854 no . 4_655 H(59) C(20) 3.2481 no . 4_655 H(59) C(21) 3.1021 no . 4_655 H(59) C(29) 2.9122 no . 4_655 H(59) H(17) 3.5873 no . 4_655 H(59) H(27) 3.4074 no . 4_655 H(59) H(33) 2.4703 no . 4_655 H(59) H(34) 3.3783 no . 4_655 H(59) H(35) 2.5337 no . 4_655 H(59) H(54) 3.5689 no . 3_756 H(60) C(20) 3.1777 no . 4_655 H(60) C(21) 3.3991 no . 4_655 H(60) H(26) 3.1029 no . 4_655 H(60) H(27) 3.4767 no . 4_655 H(60) H(30) 3.4405 no . 4_655 H(61) C(20) 3.5659 no . 4_555 H(61) H(9) 3.2979 no . 4_555 H(61) H(10) 3.0484 no . 4_555 H(61) H(14) 3.0145 no . 4_555 H(61) H(26) 3.3488 no . 4_555 H(61) H(28) 3.5292 no . 4_555 H(62) O(2) 3.1764 no . 4_555 H(62) C(19) 3.2619 no . 4_555 H(62) C(20) 3.3838 no . 4_555 H(62) C(22) 3.2456 no . 4_555 H(62) C(31) 3.3510 no . 2_646 H(62) H(26) 3.3107 no . 4_555 H(62) H(28) 2.5454 no . 4_555 H(62) H(39) 2.3936 no . 2_646 H(62) H(40) 3.0478 no . 4_554 H(63) H(39) 3.4387 no . 2_646 H(63) H(40) 3.0024 no . 4_554 H(64) C(24) 2.9378 no . 2_646 H(64) C(25) 2.9578 no . 2_646 H(64) C(29) 2.8015 no . 2_646 H(64) H(24) 3.1871 no . 2_646 H(64) H(31) 2.8053 no . 2_646 H(64) H(33) 2.1452 no . 2_646 H(64) H(34) 3.0660 no . 2_646 H(64) H(56) 3.5241 no . 3_757 H(65) C(17) 3.1839 no . 4_555 H(65) H(24) 3.1560 no . 2_646 H(65) H(24) 2.9666 no . 4_555 H(65) H(25) 3.5251 no . 2_646 H(65) H(33) 3.5100 no . 2_646 H(65) H(38) 3.0189 no . 4_555 H(66) H(33) 3.2735 no . 2_646 H(66) H(38) 3.4562 no . 4_555 H(66) H(54) 2.7309 no . 1_556 H(66) H(56) 3.5896 no . 3_757 #============================================================================== #============================================================================== # 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 #==============================================================================