data_Li1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [FeIIFeIII(N-Et-HPTB)(O2CPh)(CH3CN)2](ClO4)3 _chemical_melting_point ? _chemical_formula_moiety 'C62 H72 Cl3 Fe2 N16 O15' _chemical_formula_sum 'C62 H72 Cl3 Fe2 N16 O15' _chemical_formula_weight 1499.41 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 Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.7301(12) _cell_length_b 13.8813(13) _cell_length_c 21.377(2) _cell_angle_alpha 100.080(2) _cell_angle_beta 99.818(2) _cell_angle_gamma 107.716(2) _cell_volume 3440.5(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3402 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1558 _exptl_absorpt_coefficient_mu 0.615 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8371 _exptl_absorpt_correction_T_max 0.8371 _exptl_absorpt_process_details 'SADABS, R. Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART Platform CCD' _diffrn_measurement_method 'area detector, omega scans per phi' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38153 _diffrn_reflns_av_R_equivalents 0.0305 _diffrn_reflns_av_sigmaI/netI 0.0350 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.00 _diffrn_reflns_theta_max 26.41 _reflns_number_total 14061 _reflns_number_gt 11125 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker' _computing_cell_refinement 'SAINT, Bruker' _computing_data_reduction 'SAINT, Bruker' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTl, Bruker' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+2.0090P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14061 _refine_ls_number_parameters 975 _refine_ls_number_restraints 75 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0391 _refine_ls_wR_factor_ref 0.1188 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.21747(3) 0.09607(2) 0.337513(15) 0.02334(9) Uani 1 1 d . . . Fe2 Fe 0.03130(3) 0.18862(2) 0.236800(14) 0.02135(8) Uani 1 1 d . . . Cl1 Cl 0.2710(12) 0.5580(11) 0.4718(8) 0.0493(6) Uani 0.255(3) 1 d PD A 1 O6 O 0.2193(13) 0.5609(12) 0.4088(7) 0.1049(19) Uani 0.255(3) 1 d PD A 1 O7 O 0.3738(11) 0.5271(12) 0.4714(7) 0.0806(15) Uani 0.255(3) 1 d PD A 1 O8 O 0.3065(15) 0.6532(13) 0.5204(8) 0.0859(17) Uani 0.255(3) 1 d PD A 1 O9 O 0.1808(10) 0.4855(8) 0.4874(6) 0.0851(18) Uani 0.255(3) 1 d PD A 1 Cl1' Cl 0.2689(6) 0.5490(6) 0.4735(4) 0.0493(6) Uani 0.512(4) 1 d PD B 2 O6' O 0.1745(5) 0.5787(6) 0.4524(3) 0.1049(19) Uani 0.512(4) 1 d PD B 2 O7' O 0.3494(5) 0.5749(5) 0.4304(3) 0.0806(15) Uani 0.512(4) 1 d PD B 2 O8' O 0.3224(6) 0.6064(5) 0.5399(3) 0.0859(17) Uani 0.512(4) 1 d PD B 2 O9' O 0.2358(6) 0.4417(5) 0.4720(4) 0.0851(18) Uani 0.512(4) 1 d PD B 2 Cl1" Cl 0.2916(8) 0.5543(10) 0.4664(6) 0.0493(6) Uani 0.233(4) 1 d PD C 3 O6" O 0.2949(16) 0.5839(14) 0.4090(7) 0.1049(19) Uani 0.233(4) 1 d PD C 3 O9" O 0.1980(12) 0.4526(11) 0.4526(10) 0.0851(18) Uani 0.233(4) 1 d PD C 3 O7" O 0.3784(11) 0.5268(13) 0.4959(6) 0.0806(15) Uani 0.233(4) 1 d PD C 3 O8" O 0.2801(16) 0.6392(13) 0.5083(7) 0.0859(17) Uani 0.233(4) 1 d PD C 3 Cl2 Cl 0.3073(10) 0.5044(10) 0.0724(6) 0.0375(5) Uani 0.24(2) 1 d PD D 1 O10 O 0.399(2) 0.482(3) 0.1051(19) 0.123(2) Uani 0.24(2) 1 d PD D 1 O11 O 0.272(2) 0.5505(15) 0.1220(11) 0.087(3) Uani 0.24(2) 1 d PD D 1 O12 O 0.342(3) 0.571(2) 0.0311(14) 0.0588(16) Uani 0.24(2) 1 d PD D 1 O13 O 0.2282(17) 0.4052(13) 0.0384(12) 0.0511(14) Uani 0.24(2) 1 d PD D 1 Cl2' Cl 0.2870(4) 0.5044(3) 0.0634(2) 0.0375(5) Uani 0.76(2) 1 d PD D 2 O10' O 0.3725(7) 0.4845(9) 0.1036(6) 0.123(2) Uani 0.76(2) 1 d PD D 2 O11' O 0.2372(7) 0.5693(5) 0.0981(5) 0.087(3) Uani 0.76(2) 1 d PD D 2 O12' O 0.3342(10) 0.5533(6) 0.0161(4) 0.0588(16) Uani 0.76(2) 1 d PD D 2 O13' O 0.1954(7) 0.4085(4) 0.0318(3) 0.0511(14) Uani 0.76(2) 1 d PD D 2 Cl3 Cl 0.6035(9) -0.0291(9) 0.3966(6) 0.0451(9) Uani 0.487(4) 1 d PD E 1 O14 O 0.7142(6) 0.0290(6) 0.3896(4) 0.084(2) Uani 0.487(4) 1 d PD E 1 O15 O 0.5358(7) 0.0373(8) 0.4060(6) 0.062(2) Uani 0.487(4) 1 d PD E 1 O16 O 0.619(2) -0.071(2) 0.4519(9) 0.073(3) Uani 0.487(4) 1 d PD E 1 O17 O 0.5506(7) -0.1071(7) 0.3370(4) 0.0723(18) Uani 0.487(4) 1 d PD E 1 Cl3' Cl 0.5901(11) -0.0376(12) 0.4006(7) 0.0451(9) Uani 0.366(5) 1 d PD F 2 O14' O 0.6949(9) -0.0314(10) 0.3828(7) 0.084(2) Uani 0.366(5) 1 d PD F 2 O15' O 0.5799(13) 0.0650(10) 0.4138(8) 0.062(2) Uani 0.366(5) 1 d PD F 2 O16' O 0.591(3) -0.073(3) 0.4590(11) 0.073(3) Uani 0.366(5) 1 d PD F 2 O17' O 0.5019(8) -0.1053(11) 0.3479(5) 0.0723(18) Uani 0.366(5) 1 d PD F 2 Cl3" Cl 0.5956(17) -0.0276(15) 0.4044(10) 0.0451(9) Uani 0.147(5) 1 d PD G 3 O14" O 0.6577(18) -0.0637(18) 0.3617(11) 0.084(2) Uani 0.147(5) 1 d PD G 3 O15" O 0.6453(19) 0.0843(13) 0.4205(8) 0.062(2) Uani 0.147(5) 1 d PD G 3 O16" O 0.603(4) -0.066(4) 0.4614(16) 0.073(3) Uani 0.147(5) 1 d PD G 3 O17" O 0.4844(14) -0.0634(17) 0.3646(9) 0.0723(18) Uani 0.147(5) 1 d PD G 3 O1 O 0.18548(12) 0.19804(11) 0.29474(7) 0.0241(3) Uani 1 1 d . . . O2 O 0.07210(13) -0.01389(12) 0.29792(8) 0.0307(4) Uani 1 1 d . . . O3 O -0.05832(13) 0.05281(12) 0.25945(8) 0.0305(4) Uani 1 1 d . . . N1 N 0.38628(15) 0.22991(14) 0.38269(9) 0.0251(4) Uani 1 1 d . . . N2 N 0.20293(16) 0.16033(15) 0.43008(9) 0.0275(4) Uani 1 1 d . . . N3 N 0.28831(17) 0.24026(16) 0.53435(9) 0.0323(4) Uani 1 1 d . . . N4 N 0.32477(16) 0.06218(15) 0.28035(9) 0.0282(4) Uani 1 1 d . . . N5 N 0.49761(17) 0.08049(17) 0.26523(10) 0.0351(5) Uani 1 1 d . . . N6 N 0.15851(15) 0.32537(14) 0.21426(9) 0.0244(4) Uani 1 1 d . . . N7 N -0.07216(15) 0.24218(14) 0.17165(9) 0.0256(4) Uani 1 1 d . . . N8 N -0.07840(16) 0.35265(14) 0.10790(9) 0.0262(4) Uani 1 1 d . . . N9 N 0.06520(15) 0.11118(13) 0.15152(9) 0.0238(4) Uani 1 1 d . . . N10 N 0.18220(15) 0.11560(14) 0.08491(9) 0.0262(4) Uani 1 1 d . . . N11 N 0.26391(18) -0.01661(17) 0.38576(11) 0.0372(5) Uani 1 1 d . . . N12 N -0.00590(18) 0.27199(16) 0.32250(10) 0.0344(5) Uani 1 1 d . . . C1 C 0.28358(18) 0.28370(16) 0.29617(11) 0.0248(4) Uani 1 1 d . . . H1A H 0.3265 0.2595 0.2654 0.030 Uiso 1 1 calc R . . C2 C 0.35777(19) 0.31969(17) 0.36527(11) 0.0272(5) Uani 1 1 d . . . H2A H 0.4281 0.3775 0.3678 0.033 Uiso 1 1 calc R . . H2B H 0.3168 0.3450 0.3962 0.033 Uiso 1 1 calc R . . C3 C 0.24896(19) 0.37071(17) 0.27550(11) 0.0267(5) Uani 1 1 d . . . H3A H 0.2206 0.4051 0.3102 0.032 Uiso 1 1 calc R . . H3B H 0.3151 0.4236 0.2683 0.032 Uiso 1 1 calc R . . C4 C 0.4113(2) 0.2415(2) 0.45439(11) 0.0336(5) Uani 1 1 d . . . H4A H 0.4601 0.3140 0.4772 0.040 Uiso 1 1 calc R . . H4B H 0.4514 0.1940 0.4663 0.040 Uiso 1 1 calc R . . C5 C 0.3007(2) 0.21508(18) 0.47330(11) 0.0297(5) Uani 1 1 d . . . C6 C 0.1197(2) 0.14873(18) 0.46586(11) 0.0299(5) Uani 1 1 d . . . C7 C 0.1732(2) 0.19780(18) 0.53152(11) 0.0314(5) Uani 1 1 d . . . C8 C 0.1143(2) 0.1967(2) 0.58053(13) 0.0405(6) Uani 1 1 d . . . H8A H 0.1520 0.2291 0.6251 0.049 Uiso 1 1 calc R . . C9 C -0.0013(2) 0.1463(2) 0.56132(14) 0.0441(6) Uani 1 1 d . . . H9A H -0.0447 0.1438 0.5934 0.053 Uiso 1 1 calc R . . C10 C -0.0569(2) 0.0984(2) 0.49535(14) 0.0414(6) Uani 1 1 d . . . H10A H -0.1370 0.0651 0.4838 0.050 Uiso 1 1 calc R . . C11 C 0.0021(2) 0.09865(19) 0.44702(12) 0.0340(5) Uani 1 1 d . . . H11A H -0.0357 0.0660 0.4025 0.041 Uiso 1 1 calc R . . C12 C 0.3785(2) 0.2973(2) 0.59380(12) 0.0409(6) Uani 1 1 d . . . H12A H 0.4526 0.2981 0.5851 0.049 Uiso 1 1 calc R . . H12B H 0.3653 0.2607 0.6291 0.049 Uiso 1 1 calc R . . C13 C 0.3825(3) 0.4079(2) 0.61630(16) 0.0630(9) Uani 1 1 d . . . H13A H 0.4408 0.4422 0.6572 0.094 Uiso 1 1 calc R . . H13B H 0.3084 0.4075 0.6236 0.094 Uiso 1 1 calc R . . H13C H 0.4008 0.4458 0.5827 0.094 Uiso 1 1 calc R . . C14 C 0.48019(19) 0.21455(19) 0.35429(12) 0.0324(5) Uani 1 1 d . . . H14A H 0.5380 0.2061 0.3882 0.039 Uiso 1 1 calc R . . H14B H 0.5170 0.2762 0.3384 0.039 Uiso 1 1 calc R . . C15 C 0.43353(19) 0.11957(18) 0.29887(11) 0.0291(5) Uani 1 1 d . . . C16 C 0.3159(2) -0.02290(18) 0.23079(11) 0.0290(5) Uani 1 1 d . . . C17 C 0.4246(2) -0.01194(19) 0.22138(12) 0.0332(5) Uani 1 1 d . . . C18 C 0.4454(2) -0.0857(2) 0.17741(13) 0.0418(6) Uani 1 1 d . . . H18A H 0.5195 -0.0772 0.1712 0.050 Uiso 1 1 calc R . . C19 C 0.3531(3) -0.1721(2) 0.14312(13) 0.0444(7) Uani 1 1 d . . . H19A H 0.3637 -0.2251 0.1128 0.053 Uiso 1 1 calc R . . C20 C 0.2439(2) -0.1834(2) 0.15199(13) 0.0421(6) Uani 1 1 d . . . H20A H 0.1822 -0.2439 0.1273 0.050 Uiso 1 1 calc R . . C21 C 0.2232(2) -0.10954(19) 0.19542(12) 0.0357(5) Uani 1 1 d . . . H21A H 0.1488 -0.1176 0.2009 0.043 Uiso 1 1 calc R . . C22 C 0.6224(2) 0.1221(2) 0.27566(15) 0.0468(7) Uani 1 1 d . . . H22A H 0.6575 0.1460 0.3232 0.056 Uiso 1 1 calc R . . H22B H 0.6490 0.0657 0.2573 0.056 Uiso 1 1 calc R . . C23 C 0.6596(3) 0.2097(3) 0.24468(18) 0.0602(8) Uani 1 1 d . . . H23A H 0.7422 0.2325 0.2506 0.090 Uiso 1 1 calc R . . H23B H 0.6384 0.2677 0.2650 0.090 Uiso 1 1 calc R . . H23C H 0.6229 0.1871 0.1978 0.090 Uiso 1 1 calc R . . C24 C 0.09804(19) 0.39791(17) 0.19940(12) 0.0287(5) Uani 1 1 d . . . H24A H 0.1385 0.4449 0.1747 0.034 Uiso 1 1 calc R . . H24B H 0.0937 0.4408 0.2404 0.034 Uiso 1 1 calc R . . C25 C -0.01884(19) 0.33196(17) 0.15925(11) 0.0255(5) Uani 1 1 d . . . C26 C -0.17401(18) 0.19926(17) 0.12421(10) 0.0242(4) Uani 1 1 d . . . C27 C -0.17978(19) 0.26837(17) 0.08453(11) 0.0257(5) Uani 1 1 d . . . C28 C -0.2718(2) 0.24629(19) 0.03189(12) 0.0326(5) Uani 1 1 d . . . H28A H -0.2759 0.2941 0.0056 0.039 Uiso 1 1 calc R . . C29 C -0.3563(2) 0.1510(2) 0.02031(12) 0.0360(6) Uani 1 1 d . . . H29A H -0.4207 0.1329 -0.0150 0.043 Uiso 1 1 calc R . . C30 C -0.3507(2) 0.0799(2) 0.05876(12) 0.0345(5) Uani 1 1 d . . . H30A H -0.4108 0.0148 0.0486 0.041 Uiso 1 1 calc R . . C31 C -0.25970(19) 0.10259(18) 0.11119(12) 0.0297(5) Uani 1 1 d . . . H31A H -0.2557 0.0544 0.1372 0.036 Uiso 1 1 calc R . . C32 C -0.0447(2) 0.44347(19) 0.07912(12) 0.0338(5) Uani 1 1 d . . . H32A H -0.0839 0.4225 0.0322 0.041 Uiso 1 1 calc R . . H32B H 0.0381 0.4656 0.0823 0.041 Uiso 1 1 calc R . . C33 C -0.0724(3) 0.5339(2) 0.11226(16) 0.0501(7) Uani 1 1 d . . . H33A H -0.0490 0.5916 0.0912 0.075 Uiso 1 1 calc R . . H33B H -0.0320 0.5565 0.1585 0.075 Uiso 1 1 calc R . . H33C H -0.1544 0.5128 0.1088 0.075 Uiso 1 1 calc R . . C34 C 0.20112(19) 0.28674(17) 0.15772(11) 0.0273(5) Uani 1 1 d . . . H34A H 0.2848 0.3076 0.1711 0.033 Uiso 1 1 calc R . . H34B H 0.1825 0.3198 0.1219 0.033 Uiso 1 1 calc R . . C35 C 0.15082(18) 0.17040(17) 0.13281(10) 0.0239(4) Uani 1 1 d . . . C36 C 0.03695(18) 0.01035(17) 0.11260(10) 0.0241(4) Uani 1 1 d . . . C37 C 0.11100(18) 0.01244(17) 0.07122(11) 0.0259(5) Uani 1 1 d . . . C38 C 0.1034(2) -0.07638(19) 0.02609(12) 0.0325(5) Uani 1 1 d . . . H38A H 0.1543 -0.0744 -0.0018 0.039 Uiso 1 1 calc R . . C39 C 0.0183(2) -0.16728(19) 0.02387(12) 0.0355(6) Uani 1 1 d . . . H39A H 0.0105 -0.2297 -0.0061 0.043 Uiso 1 1 calc R . . C40 C -0.0570(2) -0.16979(18) 0.06468(12) 0.0328(5) Uani 1 1 d . . . H40A H -0.1148 -0.2339 0.0615 0.039 Uiso 1 1 calc R . . C41 C -0.04973(19) -0.08166(18) 0.10949(11) 0.0287(5) Uani 1 1 d . . . H41A H -0.1015 -0.0838 0.1369 0.034 Uiso 1 1 calc R . . C42 C 0.2798(2) 0.1529(2) 0.05675(12) 0.0344(5) Uani 1 1 d . . . H42A H 0.3004 0.2289 0.0613 0.041 Uiso 1 1 calc R . . H42B H 0.2591 0.1185 0.0095 0.041 Uiso 1 1 calc R . . C43 C 0.3808(2) 0.1298(2) 0.09072(15) 0.0445(6) Uani 1 1 d . . . H43A H 0.4441 0.1532 0.0701 0.067 Uiso 1 1 calc R . . H43B H 0.3599 0.0546 0.0870 0.067 Uiso 1 1 calc R . . H43C H 0.4037 0.1667 0.1370 0.067 Uiso 1 1 calc R . . C44 C -0.03023(19) -0.02030(17) 0.27349(11) 0.0260(5) Uani 1 1 d . . . C45 C -0.11990(19) -0.12495(17) 0.26150(10) 0.0271(5) Uani 1 1 d . . . C46 C -0.2318(2) -0.1308(2) 0.25723(12) 0.0350(5) Uani 1 1 d . . . H46A H -0.2505 -0.0691 0.2619 0.042 Uiso 1 1 calc R . . C47 C -0.3163(2) -0.2269(2) 0.24620(14) 0.0446(6) Uani 1 1 d . . . H47A H -0.3927 -0.2309 0.2442 0.053 Uiso 1 1 calc R . . C48 C -0.2897(3) -0.3162(2) 0.23815(13) 0.0476(7) Uani 1 1 d . . . H48A H -0.3480 -0.3820 0.2301 0.057 Uiso 1 1 calc R . . C49 C -0.1787(3) -0.3111(2) 0.24162(13) 0.0452(7) Uani 1 1 d . . . H49A H -0.1612 -0.3733 0.2355 0.054 Uiso 1 1 calc R . . C50 C -0.0926(2) -0.21515(18) 0.25408(11) 0.0341(5) Uani 1 1 d . . . H50A H -0.0160 -0.2114 0.2575 0.041 Uiso 1 1 calc R . . C51 C 0.2840(2) -0.0796(2) 0.40765(13) 0.0405(6) Uani 1 1 d . . . C52 C 0.3074(3) -0.1610(3) 0.43629(17) 0.0647(9) Uani 1 1 d . . . H52A H 0.2957 -0.1520 0.4808 0.097 Uiso 1 1 calc R . . H52B H 0.3862 -0.1564 0.4377 0.097 Uiso 1 1 calc R . . H52C H 0.2560 -0.2295 0.4096 0.097 Uiso 1 1 calc R . . C53 C -0.0301(3) 0.2957(2) 0.36973(14) 0.0444(7) Uani 1 1 d . . . C54 C -0.0625(4) 0.3258(3) 0.43106(19) 0.0877(14) Uani 1 1 d . . . H54A H -0.1429 0.3187 0.4214 0.132 Uiso 1 1 calc R . . H54B H -0.0162 0.3984 0.4530 0.132 Uiso 1 1 calc R . . H54C H -0.0499 0.2804 0.4597 0.132 Uiso 1 1 calc R . . C105 C 0.2134(4) 0.6730(3) 0.27466(18) 0.0663(10) Uani 1 1 d . . . N102 N 0.1244(4) 0.6693(3) 0.2768(2) 0.0897(11) Uani 1 1 d . . . C104 C 0.3260(4) 0.6763(3) 0.2718(2) 0.0847(12) Uani 1 1 d . . . H10B H 0.3553 0.6455 0.3057 0.127 Uiso 1 1 calc R . . H10C H 0.3754 0.7489 0.2790 0.127 Uiso 1 1 calc R . . H10D H 0.3244 0.6369 0.2286 0.127 Uiso 1 1 calc R . . C103 C 0.3868(2) 0.2454(2) 0.92408(14) 0.0425(6) Uani 1 1 d . . . N100 N 0.5046(2) 0.3880(2) 0.22946(15) 0.0598(7) Uani 1 1 d . . . C101 C 0.5489(2) 0.3935(2) 0.18807(16) 0.0447(7) Uani 1 1 d . . . N101 N 0.3906(3) 0.1641(2) 0.91677(15) 0.0617(7) Uani 1 1 d . . . C102 C 0.3821(3) 0.3501(3) 0.93385(18) 0.0609(8) Uani 1 1 d . . . H10H H 0.3049 0.3467 0.9151 0.091 Uiso 1 1 calc R . . H10I H 0.4352 0.3913 0.9123 0.091 Uiso 1 1 calc R . . H10J H 0.4031 0.3829 0.9808 0.091 Uiso 1 1 calc R . . C100 C 0.6059(3) 0.3985(3) 0.13511(18) 0.0631(9) Uani 1 1 d . . . H10K H 0.6792 0.4556 0.1500 0.095 Uiso 1 1 calc R . . H10L H 0.5589 0.4108 0.0981 0.095 Uiso 1 1 calc R . . H10M H 0.6184 0.3325 0.1213 0.095 Uiso 1 1 calc R . . C106 C 0.9482(6) 0.5606(4) 0.3729(3) 0.122(2) Uani 1 1 d U . . H10E H 1.0171 0.5469 0.3905 0.183 Uiso 1 1 calc R . . H10F H 0.8959 0.5469 0.4017 0.183 Uiso 1 1 calc R . . H10G H 0.9684 0.6336 0.3704 0.183 Uiso 1 1 calc R . . C107 C 0.8940(4) 0.4933(3) 0.3082(2) 0.0769(11) Uani 1 1 d U . . N103 N 0.8537(3) 0.4418(3) 0.2567(2) 0.0880(10) Uani 1 1 d U . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.02320(16) 0.02285(16) 0.02293(16) 0.00588(12) 0.00356(12) 0.00732(12) Fe2 0.02327(16) 0.01952(15) 0.02150(16) 0.00576(12) 0.00509(12) 0.00739(12) Cl1 0.0364(12) 0.0449(10) 0.0588(9) -0.0012(8) 0.0060(7) 0.0137(10) O6 0.088(4) 0.136(5) 0.111(5) 0.036(4) 0.012(3) 0.071(4) O7 0.067(3) 0.089(3) 0.071(4) -0.004(3) 0.020(3) 0.016(2) O8 0.092(4) 0.074(4) 0.059(4) -0.019(3) -0.002(3) 0.012(3) O9 0.082(4) 0.055(3) 0.098(5) -0.004(3) 0.011(3) 0.014(2) Cl1' 0.0364(12) 0.0449(10) 0.0588(9) -0.0012(8) 0.0060(7) 0.0137(10) O6' 0.088(4) 0.136(5) 0.111(5) 0.036(4) 0.012(3) 0.071(4) O7' 0.067(3) 0.089(3) 0.071(4) -0.004(3) 0.020(3) 0.016(2) O8' 0.092(4) 0.074(4) 0.059(4) -0.019(3) -0.002(3) 0.012(3) O9' 0.082(4) 0.055(3) 0.098(5) -0.004(3) 0.011(3) 0.014(2) Cl1" 0.0364(12) 0.0449(10) 0.0588(9) -0.0012(8) 0.0060(7) 0.0137(10) O6" 0.088(4) 0.136(5) 0.111(5) 0.036(4) 0.012(3) 0.071(4) O9" 0.082(4) 0.055(3) 0.098(5) -0.004(3) 0.011(3) 0.014(2) O7" 0.067(3) 0.089(3) 0.071(4) -0.004(3) 0.020(3) 0.016(2) O8" 0.092(4) 0.074(4) 0.059(4) -0.019(3) -0.002(3) 0.012(3) Cl2 0.0353(13) 0.0367(3) 0.0407(11) 0.0125(6) 0.0100(9) 0.0104(7) O10 0.043(4) 0.192(4) 0.153(3) 0.137(3) 0.003(4) 0.024(3) O11 0.075(4) 0.049(2) 0.124(5) -0.019(3) 0.052(4) 0.007(2) O12 0.069(2) 0.051(3) 0.069(4) 0.037(3) 0.028(3) 0.018(3) O13 0.057(4) 0.0350(11) 0.0495(19) 0.0069(11) 0.009(2) 0.0031(18) Cl2' 0.0353(13) 0.0367(3) 0.0407(11) 0.0125(6) 0.0100(9) 0.0104(7) O10' 0.043(4) 0.192(4) 0.153(3) 0.137(3) 0.003(4) 0.024(3) O11' 0.075(4) 0.049(2) 0.124(5) -0.019(3) 0.052(4) 0.007(2) O12' 0.069(2) 0.051(3) 0.069(4) 0.037(3) 0.028(3) 0.018(3) O13' 0.057(4) 0.0350(11) 0.0495(19) 0.0069(11) 0.009(2) 0.0031(18) Cl3 0.0581(17) 0.0502(13) 0.0314(13) 0.0099(10) 0.0050(11) 0.0280(12) O14 0.042(3) 0.115(6) 0.084(3) 0.030(5) 0.006(3) 0.014(4) O15 0.079(7) 0.072(5) 0.053(3) 0.019(3) 0.012(5) 0.053(5) O16 0.121(9) 0.072(2) 0.046(3) 0.028(3) 0.021(4) 0.054(5) O17 0.081(5) 0.069(2) 0.047(3) -0.004(2) -0.006(3) 0.020(4) Cl3' 0.0581(17) 0.0502(13) 0.0314(13) 0.0099(10) 0.0050(11) 0.0280(12) O14' 0.042(3) 0.115(6) 0.084(3) 0.030(5) 0.006(3) 0.014(4) O15' 0.079(7) 0.072(5) 0.053(3) 0.019(3) 0.012(5) 0.053(5) O16' 0.121(9) 0.072(2) 0.046(3) 0.028(3) 0.021(4) 0.054(5) O17' 0.081(5) 0.069(2) 0.047(3) -0.004(2) -0.006(3) 0.020(4) Cl3" 0.0581(17) 0.0502(13) 0.0314(13) 0.0099(10) 0.0050(11) 0.0280(12) O14" 0.042(3) 0.115(6) 0.084(3) 0.030(5) 0.006(3) 0.014(4) O15" 0.079(7) 0.072(5) 0.053(3) 0.019(3) 0.012(5) 0.053(5) O16" 0.121(9) 0.072(2) 0.046(3) 0.028(3) 0.021(4) 0.054(5) O17" 0.081(5) 0.069(2) 0.047(3) -0.004(2) -0.006(3) 0.020(4) O1 0.0231(7) 0.0214(7) 0.0255(8) 0.0063(6) 0.0033(6) 0.0055(6) O2 0.0251(8) 0.0278(8) 0.0333(9) 0.0050(7) 0.0016(7) 0.0052(7) O3 0.0321(9) 0.0229(8) 0.0378(9) 0.0113(7) 0.0116(7) 0.0073(7) N1 0.0246(9) 0.0281(10) 0.0222(9) 0.0049(8) 0.0048(7) 0.0096(8) N2 0.0265(10) 0.0303(10) 0.0234(9) 0.0068(8) 0.0054(8) 0.0068(8) N3 0.0347(11) 0.0326(11) 0.0232(10) 0.0054(8) 0.0040(8) 0.0048(9) N4 0.0286(10) 0.0271(10) 0.0278(10) 0.0057(8) 0.0049(8) 0.0094(8) N5 0.0313(11) 0.0392(12) 0.0365(11) 0.0075(9) 0.0111(9) 0.0136(9) N6 0.0256(9) 0.0209(9) 0.0255(9) 0.0056(7) 0.0033(7) 0.0078(7) N7 0.0255(9) 0.0235(9) 0.0274(10) 0.0054(8) 0.0060(8) 0.0087(8) N8 0.0283(10) 0.0234(9) 0.0286(10) 0.0090(8) 0.0058(8) 0.0105(8) N9 0.0247(9) 0.0216(9) 0.0234(9) 0.0045(7) 0.0058(7) 0.0062(7) N10 0.0256(9) 0.0281(10) 0.0266(10) 0.0073(8) 0.0099(8) 0.0094(8) N11 0.0396(12) 0.0397(12) 0.0375(12) 0.0149(10) 0.0090(9) 0.0183(10) N12 0.0434(12) 0.0335(11) 0.0309(11) 0.0074(9) 0.0107(9) 0.0191(10) C1 0.0231(11) 0.0224(11) 0.0259(11) 0.0062(9) 0.0043(9) 0.0041(9) C2 0.0255(11) 0.0244(11) 0.0274(11) 0.0041(9) 0.0031(9) 0.0053(9) C3 0.0253(11) 0.0221(11) 0.0269(11) 0.0051(9) 0.0008(9) 0.0033(9) C4 0.0287(12) 0.0446(14) 0.0240(12) 0.0088(10) 0.0021(9) 0.0096(11) C5 0.0320(12) 0.0322(12) 0.0229(11) 0.0076(9) 0.0035(9) 0.0093(10) C6 0.0352(13) 0.0262(11) 0.0266(12) 0.0049(9) 0.0084(10) 0.0084(10) C7 0.0357(13) 0.0283(12) 0.0275(12) 0.0071(10) 0.0071(10) 0.0072(10) C8 0.0473(16) 0.0384(14) 0.0309(13) 0.0048(11) 0.0138(11) 0.0073(12) C9 0.0489(16) 0.0426(15) 0.0398(15) 0.0063(12) 0.0226(13) 0.0099(13) C10 0.0339(14) 0.0393(14) 0.0463(16) 0.0068(12) 0.0141(12) 0.0055(11) C11 0.0332(13) 0.0314(13) 0.0320(13) 0.0054(10) 0.0070(10) 0.0055(10) C12 0.0406(14) 0.0454(15) 0.0239(12) 0.0049(11) 0.0002(11) 0.0026(12) C13 0.075(2) 0.0407(17) 0.0472(18) -0.0006(14) -0.0057(16) -0.0003(16) C14 0.0244(11) 0.0331(13) 0.0368(13) 0.0031(10) 0.0064(10) 0.0092(10) C15 0.0283(12) 0.0342(12) 0.0271(12) 0.0089(10) 0.0074(9) 0.0127(10) C16 0.0385(13) 0.0281(12) 0.0238(11) 0.0080(9) 0.0076(10) 0.0149(10) C17 0.0389(13) 0.0352(13) 0.0290(12) 0.0085(10) 0.0104(10) 0.0158(11) C18 0.0490(16) 0.0483(16) 0.0350(14) 0.0076(12) 0.0170(12) 0.0243(13) C19 0.0631(19) 0.0434(15) 0.0306(13) 0.0038(11) 0.0125(13) 0.0260(14) C20 0.0526(17) 0.0353(14) 0.0319(14) 0.0020(11) 0.0030(12) 0.0133(12) C21 0.0383(14) 0.0351(13) 0.0329(13) 0.0063(11) 0.0065(11) 0.0135(11) C22 0.0367(15) 0.0547(17) 0.0510(17) 0.0092(14) 0.0151(13) 0.0177(13) C23 0.0548(19) 0.064(2) 0.070(2) 0.0193(17) 0.0285(17) 0.0229(16) C24 0.0288(12) 0.0208(11) 0.0324(12) 0.0064(9) 0.0006(9) 0.0065(9) C25 0.0286(11) 0.0224(11) 0.0270(11) 0.0059(9) 0.0058(9) 0.0112(9) C26 0.0227(11) 0.0272(11) 0.0245(11) 0.0057(9) 0.0070(9) 0.0107(9) C27 0.0267(11) 0.0248(11) 0.0272(11) 0.0057(9) 0.0082(9) 0.0105(9) C28 0.0332(13) 0.0372(13) 0.0313(12) 0.0111(10) 0.0053(10) 0.0174(11) C29 0.0245(12) 0.0426(14) 0.0348(13) 0.0047(11) 0.0002(10) 0.0091(11) C30 0.0260(12) 0.0337(13) 0.0399(14) 0.0073(11) 0.0063(10) 0.0066(10) C31 0.0276(12) 0.0296(12) 0.0333(12) 0.0092(10) 0.0105(10) 0.0091(10) C32 0.0321(13) 0.0333(13) 0.0385(14) 0.0190(11) 0.0063(10) 0.0103(10) C33 0.066(2) 0.0310(14) 0.0574(18) 0.0174(13) 0.0145(15) 0.0190(14) C34 0.0269(11) 0.0266(11) 0.0265(11) 0.0089(9) 0.0062(9) 0.0054(9) C35 0.0245(11) 0.0261(11) 0.0214(10) 0.0074(9) 0.0044(8) 0.0088(9) C36 0.0258(11) 0.0247(11) 0.0217(10) 0.0044(9) 0.0039(8) 0.0101(9) C37 0.0256(11) 0.0286(12) 0.0232(11) 0.0059(9) 0.0043(9) 0.0099(9) C38 0.0345(13) 0.0361(13) 0.0281(12) 0.0028(10) 0.0091(10) 0.0156(11) C39 0.0406(14) 0.0311(13) 0.0308(13) -0.0019(10) 0.0039(11) 0.0144(11) C40 0.0323(13) 0.0245(12) 0.0347(13) 0.0028(10) 0.0032(10) 0.0050(10) C41 0.0283(12) 0.0284(12) 0.0269(12) 0.0045(9) 0.0058(9) 0.0079(9) C42 0.0325(13) 0.0392(14) 0.0312(13) 0.0083(11) 0.0148(10) 0.0084(11) C43 0.0292(13) 0.0497(16) 0.0523(17) 0.0051(13) 0.0109(12) 0.0137(12) C44 0.0289(12) 0.0259(11) 0.0229(11) 0.0054(9) 0.0081(9) 0.0080(9) C45 0.0334(12) 0.0241(11) 0.0211(11) 0.0062(9) 0.0058(9) 0.0063(9) C46 0.0327(13) 0.0325(13) 0.0374(14) 0.0099(11) 0.0076(11) 0.0073(10) C47 0.0377(15) 0.0436(16) 0.0447(16) 0.0124(12) 0.0104(12) 0.0019(12) C48 0.0551(18) 0.0323(14) 0.0380(15) 0.0060(12) 0.0117(13) -0.0083(12) C49 0.071(2) 0.0236(12) 0.0365(14) 0.0042(11) 0.0149(13) 0.0106(13) C50 0.0458(15) 0.0280(12) 0.0291(12) 0.0067(10) 0.0116(11) 0.0123(11) C51 0.0428(15) 0.0398(15) 0.0375(14) 0.0089(12) 0.0033(12) 0.0156(12) C52 0.089(3) 0.0506(19) 0.059(2) 0.0199(16) -0.0004(18) 0.0366(18) C53 0.0624(18) 0.0423(15) 0.0400(15) 0.0124(12) 0.0174(14) 0.0299(14) C54 0.154(4) 0.092(3) 0.066(2) 0.032(2) 0.068(3) 0.082(3) C105 0.081(3) 0.0410(18) 0.059(2) 0.0098(15) -0.008(2) 0.0110(18) N102 0.089(3) 0.078(2) 0.093(3) 0.024(2) 0.002(2) 0.024(2) C104 0.086(3) 0.065(3) 0.078(3) 0.005(2) -0.007(2) 0.014(2) C103 0.0420(15) 0.0523(17) 0.0409(15) 0.0166(13) 0.0183(12) 0.0196(13) N100 0.0460(15) 0.0618(17) 0.0669(18) 0.0106(14) 0.0189(14) 0.0116(13) C101 0.0355(14) 0.0339(14) 0.0589(18) 0.0063(13) 0.0102(13) 0.0071(11) N101 0.0744(19) 0.0576(17) 0.0730(19) 0.0293(15) 0.0369(16) 0.0326(15) C102 0.066(2) 0.0507(19) 0.068(2) 0.0095(16) 0.0200(18) 0.0241(16) C100 0.070(2) 0.0510(19) 0.071(2) 0.0147(17) 0.0350(19) 0.0143(17) C106 0.197(6) 0.083(3) 0.096(3) 0.023(2) 0.031(3) 0.065(4) C107 0.107(3) 0.059(2) 0.093(2) 0.0364(16) 0.037(2) 0.051(2) N103 0.102(3) 0.062(2) 0.106(2) 0.0278(17) 0.026(2) 0.033(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O1 1.9189(15) . ? Fe1 O2 1.9405(16) . ? Fe1 N4 2.0831(19) . ? Fe1 N2 2.0864(19) . ? Fe1 N11 2.186(2) . ? Fe1 N1 2.2884(18) . ? Fe2 O3 2.0710(15) . ? Fe2 O1 2.0884(15) . ? Fe2 N9 2.1284(18) . ? Fe2 N7 2.1354(18) . ? Fe2 N12 2.192(2) . ? Fe2 N6 2.2746(18) . ? Cl1 O6 1.407(14) . ? Cl1 O9 1.410(14) . ? Cl1 O8 1.423(13) . ? Cl1 O7 1.497(14) . ? Cl1' O9' 1.412(9) . ? Cl1' O6' 1.414(8) . ? Cl1' O8' 1.434(8) . ? Cl1' O7' 1.497(9) . ? Cl1" O6" 1.363(13) . ? Cl1" O7" 1.367(13) . ? Cl1" O8" 1.411(15) . ? Cl1" O9" 1.488(15) . ? Cl2 O11 1.357(14) . ? Cl2 O10 1.406(14) . ? Cl2 O13 1.412(14) . ? Cl2 O12 1.414(14) . ? Cl2' O10' 1.395(5) . ? Cl2' O11' 1.427(5) . ? Cl2' O12' 1.430(5) . ? Cl2' O13' 1.435(4) . ? Cl3 O16 1.419(9) . ? Cl3 O17 1.425(9) . ? Cl3 O14 1.444(10) . ? Cl3 O15 1.453(10) . ? Cl3' O17' 1.403(11) . ? Cl3' O16' 1.424(11) . ? Cl3' O14' 1.430(12) . ? Cl3' O15' 1.452(12) . ? Cl3" O17" 1.410(15) . ? Cl3" O16" 1.414(14) . ? Cl3" O14" 1.426(15) . ? Cl3" O15" 1.439(15) . ? O1 C1 1.430(2) . ? O2 C44 1.288(3) . ? O3 C44 1.240(3) . ? N1 C4 1.481(3) . ? N1 C14 1.483(3) . ? N1 C2 1.488(3) . ? N2 C5 1.329(3) . ? N2 C6 1.396(3) . ? N3 C5 1.339(3) . ? N3 C7 1.390(3) . ? N3 C12 1.469(3) . ? N4 C15 1.319(3) . ? N4 C16 1.404(3) . ? N5 C15 1.345(3) . ? N5 C17 1.395(3) . ? N5 C22 1.477(3) . ? N6 C3 1.481(3) . ? N6 C24 1.486(3) . ? N6 C34 1.489(3) . ? N7 C25 1.321(3) . ? N7 C26 1.391(3) . ? N8 C25 1.350(3) . ? N8 C27 1.393(3) . ? N8 C32 1.478(3) . ? N9 C35 1.320(3) . ? N9 C36 1.402(3) . ? N10 C35 1.356(3) . ? N10 C37 1.390(3) . ? N10 C42 1.465(3) . ? N11 C51 1.134(3) . ? N12 C53 1.129(3) . ? C1 C3 1.514(3) . ? C1 C2 1.517(3) . ? C1 H1A 1.0000 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.487(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C6 C11 1.396(3) . ? C6 C7 1.398(3) . ? C7 C8 1.388(3) . ? C8 C9 1.376(4) . ? C8 H8A 0.9500 . ? C9 C10 1.406(4) . ? C9 H9A 0.9500 . ? C10 C11 1.377(4) . ? C10 H10A 0.9500 . ? C11 H11A 0.9500 . ? C12 C13 1.508(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.494(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C16 C21 1.387(3) . ? C16 C17 1.398(3) . ? C17 C18 1.384(4) . ? C18 C19 1.377(4) . ? C18 H18A 0.9500 . ? C19 C20 1.400(4) . ? C19 H19A 0.9500 . ? C20 C21 1.378(4) . ? C20 H20A 0.9500 . ? C21 H21A 0.9500 . ? C22 C23 1.477(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.500(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C26 C31 1.394(3) . ? C26 C27 1.397(3) . ? C27 C28 1.394(3) . ? C28 C29 1.378(3) . ? C28 H28A 0.9500 . ? C29 C30 1.400(4) . ? C29 H29A 0.9500 . ? C30 C31 1.382(3) . ? C30 H30A 0.9500 . ? C31 H31A 0.9500 . ? C32 C33 1.499(4) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C35 1.502(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C36 C41 1.393(3) . ? C36 C37 1.396(3) . ? C37 C38 1.393(3) . ? C38 C39 1.378(4) . ? C38 H38A 0.9500 . ? C39 C40 1.398(4) . ? C39 H39A 0.9500 . ? C40 C41 1.383(3) . ? C40 H40A 0.9500 . ? C41 H41A 0.9500 . ? C42 C43 1.516(4) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.497(3) . ? C45 C46 1.388(3) . ? C45 C50 1.389(3) . ? C46 C47 1.387(4) . ? C46 H46A 0.9500 . ? C47 C48 1.372(4) . ? C47 H47A 0.9500 . ? C48 C49 1.381(4) . ? C48 H48A 0.9500 . ? C49 C50 1.391(4) . ? C49 H49A 0.9500 . ? C50 H50A 0.9500 . ? C51 C52 1.459(4) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.470(4) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C105 N102 1.128(5) . ? C105 C104 1.432(6) . ? C104 H10B 0.9800 . ? C104 H10C 0.9800 . ? C104 H10D 0.9800 . ? C103 N101 1.130(4) . ? C103 C102 1.452(4) . ? N100 C101 1.129(4) . ? C101 C100 1.446(4) . ? C102 H10H 0.9800 . ? C102 H10I 0.9800 . ? C102 H10J 0.9800 . ? C100 H10K 0.9800 . ? C100 H10L 0.9800 . ? C100 H10M 0.9800 . ? C106 C107 1.448(7) . ? C106 H10E 0.9800 . ? C106 H10F 0.9800 . ? C106 H10G 0.9800 . ? C107 N103 1.137(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Fe1 O2 96.28(7) . . ? O1 Fe1 N4 95.69(7) . . ? O2 Fe1 N4 104.18(7) . . ? O1 Fe1 N2 97.46(7) . . ? O2 Fe1 N2 104.58(7) . . ? N4 Fe1 N2 146.72(7) . . ? O1 Fe1 N11 176.74(7) . . ? O2 Fe1 N11 86.36(8) . . ? N4 Fe1 N11 81.78(8) . . ? N2 Fe1 N11 83.69(8) . . ? O1 Fe1 N1 81.67(6) . . ? O2 Fe1 N1 177.91(7) . . ? N4 Fe1 N1 76.46(7) . . ? N2 Fe1 N1 75.41(7) . . ? N11 Fe1 N1 95.70(7) . . ? O3 Fe2 O1 93.16(6) . . ? O3 Fe2 N9 94.88(7) . . ? O1 Fe2 N9 91.72(6) . . ? O3 Fe2 N7 113.39(7) . . ? O1 Fe2 N7 153.45(6) . . ? N9 Fe2 N7 86.07(7) . . ? O3 Fe2 N12 86.49(7) . . ? O1 Fe2 N12 89.84(7) . . ? N9 Fe2 N12 177.86(7) . . ? N7 Fe2 N12 91.88(7) . . ? O3 Fe2 N6 168.67(6) . . ? O1 Fe2 N6 77.22(6) . . ? N9 Fe2 N6 79.63(7) . . ? N7 Fe2 N6 76.35(7) . . ? N12 Fe2 N6 99.29(7) . . ? O6 Cl1 O9 101.3(12) . . ? O6 Cl1 O8 115.4(14) . . ? O9 Cl1 O8 108.0(14) . . ? O6 Cl1 O7 111.5(13) . . ? O9 Cl1 O7 114.5(13) . . ? O8 Cl1 O7 106.4(12) . . ? O9' Cl1' O6' 111.7(7) . . ? O9' Cl1' O8' 108.1(7) . . ? O6' Cl1' O8' 107.9(7) . . ? O9' Cl1' O7' 110.1(7) . . ? O6' Cl1' O7' 108.7(7) . . ? O8' Cl1' O7' 110.4(6) . . ? O6" Cl1" O7" 119.5(12) . . ? O6" Cl1" O8" 104.1(12) . . ? O7" Cl1" O8" 110.7(11) . . ? O6" Cl1" O9" 108.2(13) . . ? O7" Cl1" O9" 98.7(11) . . ? O8" Cl1" O9" 116.3(13) . . ? O11 Cl2 O10 103.4(18) . . ? O11 Cl2 O13 112.3(14) . . ? O10 Cl2 O13 103.6(18) . . ? O11 Cl2 O12 112.2(16) . . ? O10 Cl2 O12 111.0(19) . . ? O13 Cl2 O12 113.5(16) . . ? O10' Cl2' O11' 113.6(6) . . ? O10' Cl2' O12' 108.4(5) . . ? O11' Cl2' O12' 109.1(4) . . ? O10' Cl2' O13' 109.7(5) . . ? O11' Cl2' O13' 105.4(4) . . ? O12' Cl2' O13' 110.6(4) . . ? O16 Cl3 O17 112.9(13) . . ? O16 Cl3 O14 108.1(12) . . ? O17 Cl3 O14 105.8(8) . . ? O16 Cl3 O15 109.3(11) . . ? O17 Cl3 O15 109.4(9) . . ? O14 Cl3 O15 111.2(9) . . ? O17' Cl3' O16' 112.7(16) . . ? O17' Cl3' O14' 107.5(10) . . ? O16' Cl3' O14' 108.2(15) . . ? O17' Cl3' O15' 110.3(12) . . ? O16' Cl3' O15' 108.1(15) . . ? O14' Cl3' O15' 110.1(12) . . ? O17" Cl3" O16" 113(2) . . ? O17" Cl3" O14" 102.9(16) . . ? O16" Cl3" O14" 112(2) . . ? O17" Cl3" O15" 111.9(17) . . ? O16" Cl3" O15" 111(2) . . ? O14" Cl3" O15" 105.2(16) . . ? C1 O1 Fe1 114.44(12) . . ? C1 O1 Fe2 116.92(12) . . ? Fe1 O1 Fe2 128.04(7) . . ? C44 O2 Fe1 137.00(15) . . ? C44 O3 Fe2 131.95(15) . . ? C4 N1 C14 112.12(18) . . ? C4 N1 C2 111.21(18) . . ? C14 N1 C2 111.06(18) . . ? C4 N1 Fe1 107.87(14) . . ? C14 N1 Fe1 112.68(13) . . ? C2 N1 Fe1 101.39(12) . . ? C5 N2 C6 105.62(19) . . ? C5 N2 Fe1 115.23(15) . . ? C6 N2 Fe1 137.94(15) . . ? C5 N3 C7 106.77(19) . . ? C5 N3 C12 127.2(2) . . ? C7 N3 C12 125.9(2) . . ? C15 N4 C16 105.80(19) . . ? C15 N4 Fe1 118.21(15) . . ? C16 N4 Fe1 134.64(16) . . ? C15 N5 C17 106.8(2) . . ? C15 N5 C22 127.1(2) . . ? C17 N5 C22 125.9(2) . . ? C3 N6 C24 112.32(17) . . ? C3 N6 C34 112.37(17) . . ? C24 N6 C34 111.51(17) . . ? C3 N6 Fe2 103.83(13) . . ? C24 N6 Fe2 106.88(13) . . ? C34 N6 Fe2 109.46(12) . . ? C25 N7 C26 105.36(18) . . ? C25 N7 Fe2 114.89(15) . . ? C26 N7 Fe2 137.30(15) . . ? C25 N8 C27 106.31(18) . . ? C25 N8 C32 128.41(19) . . ? C27 N8 C32 125.25(19) . . ? C35 N9 C36 105.80(18) . . ? C35 N9 Fe2 113.49(14) . . ? C36 N9 Fe2 139.80(14) . . ? C35 N10 C37 107.20(18) . . ? C35 N10 C42 127.69(19) . . ? C37 N10 C42 124.80(19) . . ? C51 N11 Fe1 175.9(2) . . ? C53 N12 Fe2 165.9(2) . . ? O1 C1 C3 110.39(17) . . ? O1 C1 C2 107.63(17) . . ? C3 C1 C2 111.36(18) . . ? O1 C1 H1A 109.1 . . ? C3 C1 H1A 109.1 . . ? C2 C1 H1A 109.1 . . ? N1 C2 C1 108.36(17) . . ? N1 C2 H2A 110.0 . . ? C1 C2 H2A 110.0 . . ? N1 C2 H2B 110.0 . . ? C1 C2 H2B 110.0 . . ? H2A C2 H2B 108.4 . . ? N6 C3 C1 108.39(17) . . ? N6 C3 H3A 110.0 . . ? C1 C3 H3A 110.0 . . ? N6 C3 H3B 110.0 . . ? C1 C3 H3B 110.0 . . ? H3A C3 H3B 108.4 . . ? N1 C4 C5 107.15(18) . . ? N1 C4 H4A 110.3 . . ? C5 C4 H4A 110.3 . . ? N1 C4 H4B 110.3 . . ? C5 C4 H4B 110.3 . . ? H4A C4 H4B 108.5 . . ? N2 C5 N3 113.0(2) . . ? N2 C5 C4 122.1(2) . . ? N3 C5 C4 124.8(2) . . ? C11 C6 N2 131.7(2) . . ? C11 C6 C7 120.1(2) . . ? N2 C6 C7 108.2(2) . . ? C8 C7 N3 131.0(2) . . ? C8 C7 C6 122.6(2) . . ? N3 C7 C6 106.4(2) . . ? C9 C8 C7 116.6(2) . . ? C9 C8 H8A 121.7 . . ? C7 C8 H8A 121.7 . . ? C8 C9 C10 121.6(2) . . ? C8 C9 H9A 119.2 . . ? C10 C9 H9A 119.2 . . ? C11 C10 C9 121.5(2) . . ? C11 C10 H10A 119.2 . . ? C9 C10 H10A 119.2 . . ? C10 C11 C6 117.5(2) . . ? C10 C11 H11A 121.2 . . ? C6 C11 H11A 121.2 . . ? N3 C12 C13 111.8(2) . . ? N3 C12 H12A 109.3 . . ? C13 C12 H12A 109.3 . . ? N3 C12 H12B 109.3 . . ? C13 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 C15 109.16(18) . . ? N1 C14 H14A 109.8 . . ? C15 C14 H14A 109.8 . . ? N1 C14 H14B 109.8 . . ? C15 C14 H14B 109.8 . . ? H14A C14 H14B 108.3 . . ? N4 C15 N5 113.1(2) . . ? N4 C15 C14 122.8(2) . . ? N5 C15 C14 124.1(2) . . ? C21 C16 C17 120.6(2) . . ? C21 C16 N4 131.2(2) . . ? C17 C16 N4 108.2(2) . . ? C18 C17 N5 131.4(2) . . ? C18 C17 C16 122.5(2) . . ? N5 C17 C16 106.1(2) . . ? C19 C18 C17 116.6(3) . . ? C19 C18 H18A 121.7 . . ? C17 C18 H18A 121.7 . . ? C18 C19 C20 121.3(2) . . ? C18 C19 H19A 119.3 . . ? C20 C19 H19A 119.3 . . ? C21 C20 C19 122.0(3) . . ? C21 C20 H20A 119.0 . . ? C19 C20 H20A 119.0 . . ? C20 C21 C16 117.1(2) . . ? C20 C21 H21A 121.5 . . ? C16 C21 H21A 121.5 . . ? C23 C22 N5 112.0(2) . . ? C23 C22 H22A 109.2 . . ? N5 C22 H22A 109.2 . . ? C23 C22 H22B 109.2 . . ? N5 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N6 C24 C25 106.82(17) . . ? N6 C24 H24A 110.4 . . ? C25 C24 H24A 110.4 . . ? N6 C24 H24B 110.4 . . ? C25 C24 H24B 110.4 . . ? H24A C24 H24B 108.6 . . ? N7 C25 N8 113.39(19) . . ? N7 C25 C24 120.08(19) . . ? N8 C25 C24 126.5(2) . . ? N7 C26 C31 130.2(2) . . ? N7 C26 C27 108.94(19) . . ? C31 C26 C27 120.8(2) . . ? N8 C27 C28 131.6(2) . . ? N8 C27 C26 105.98(19) . . ? C28 C27 C26 122.3(2) . . ? C29 C28 C27 116.0(2) . . ? C29 C28 H28A 122.0 . . ? C27 C28 H28A 122.0 . . ? C28 C29 C30 122.3(2) . . ? C28 C29 H29A 118.8 . . ? C30 C29 H29A 118.8 . . ? C31 C30 C29 121.3(2) . . ? C31 C30 H30A 119.3 . . ? C29 C30 H30A 119.3 . . ? C30 C31 C26 117.1(2) . . ? C30 C31 H31A 121.4 . . ? C26 C31 H31A 121.4 . . ? N8 C32 C33 112.7(2) . . ? N8 C32 H32A 109.0 . . ? C33 C32 H32A 109.0 . . ? N8 C32 H32B 109.0 . . ? C33 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N6 C34 C35 112.35(17) . . ? N6 C34 H34A 109.1 . . ? C35 C34 H34A 109.1 . . ? N6 C34 H34B 109.1 . . ? C35 C34 H34B 109.1 . . ? H34A C34 H34B 107.9 . . ? N9 C35 N10 112.46(19) . . ? N9 C35 C34 123.63(19) . . ? N10 C35 C34 123.71(19) . . ? C41 C36 C37 120.8(2) . . ? C41 C36 N9 130.5(2) . . ? C37 C36 N9 108.73(19) . . ? N10 C37 C38 132.0(2) . . ? N10 C37 C36 105.80(18) . . ? C38 C37 C36 122.2(2) . . ? C39 C38 C37 116.6(2) . . ? C39 C38 H38A 121.7 . . ? C37 C38 H38A 121.7 . . ? C38 C39 C40 121.5(2) . . ? C38 C39 H39A 119.2 . . ? C40 C39 H39A 119.2 . . ? C41 C40 C39 122.0(2) . . ? C41 C40 H40A 119.0 . . ? C39 C40 H40A 119.0 . . ? C40 C41 C36 116.9(2) . . ? C40 C41 H41A 121.6 . . ? C36 C41 H41A 121.6 . . ? N10 C42 C43 110.9(2) . . ? N10 C42 H42A 109.5 . . ? C43 C42 H42A 109.5 . . ? N10 C42 H42B 109.5 . . ? C43 C42 H42B 109.5 . . ? H42A C42 H42B 108.0 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O3 C44 O2 124.9(2) . . ? O3 C44 C45 119.0(2) . . ? O2 C44 C45 116.09(19) . . ? C46 C45 C50 120.2(2) . . ? C46 C45 C44 118.9(2) . . ? C50 C45 C44 121.0(2) . . ? C47 C46 C45 119.9(2) . . ? C47 C46 H46A 120.1 . . ? C45 C46 H46A 120.1 . . ? C48 C47 C46 120.1(3) . . ? C48 C47 H47A 120.0 . . ? C46 C47 H47A 120.0 . . ? C47 C48 C49 120.3(2) . . ? C47 C48 H48A 119.8 . . ? C49 C48 H48A 119.8 . . ? C48 C49 C50 120.3(3) . . ? C48 C49 H49A 119.8 . . ? C50 C49 H49A 119.8 . . ? C45 C50 C49 119.2(2) . . ? C45 C50 H50A 120.4 . . ? C49 C50 H50A 120.4 . . ? N11 C51 C52 178.7(3) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N12 C53 C54 179.6(4) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? N102 C105 C104 179.3(4) . . ? C105 C104 H10B 109.5 . . ? C105 C104 H10C 109.5 . . ? H10B C104 H10C 109.5 . . ? C105 C104 H10D 109.5 . . ? H10B C104 H10D 109.5 . . ? H10C C104 H10D 109.5 . . ? N101 C103 C102 179.7(4) . . ? N100 C101 C100 178.8(3) . . ? C103 C102 H10H 109.5 . . ? C103 C102 H10I 109.5 . . ? H10H C102 H10I 109.5 . . ? C103 C102 H10J 109.5 . . ? H10H C102 H10J 109.5 . . ? H10I C102 H10J 109.5 . . ? C101 C100 H10K 109.5 . . ? C101 C100 H10L 109.5 . . ? H10K C100 H10L 109.5 . . ? C101 C100 H10M 109.5 . . ? H10K C100 H10M 109.5 . . ? H10L C100 H10M 109.5 . . ? C107 C106 H10E 109.5 . . ? C107 C106 H10F 109.5 . . ? H10E C106 H10F 109.5 . . ? C107 C106 H10G 109.5 . . ? H10E C106 H10G 109.5 . . ? H10F C106 H10G 109.5 . . ? N103 C107 C106 178.2(6) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Fe1 O1 C1 -163.09(14) . . . . ? N4 Fe1 O1 C1 -58.10(14) . . . . ? N2 Fe1 O1 C1 91.26(14) . . . . ? N11 Fe1 O1 C1 -19.1(14) . . . . ? N1 Fe1 O1 C1 17.28(13) . . . . ? O2 Fe1 O1 Fe2 7.73(11) . . . . ? N4 Fe1 O1 Fe2 112.72(10) . . . . ? N2 Fe1 O1 Fe2 -97.92(10) . . . . ? N11 Fe1 O1 Fe2 151.7(13) . . . . ? N1 Fe1 O1 Fe2 -171.89(10) . . . . ? O3 Fe2 O1 C1 179.27(14) . . . . ? N9 Fe2 O1 C1 84.28(14) . . . . ? N7 Fe2 O1 C1 -0.4(2) . . . . ? N12 Fe2 O1 C1 -94.25(14) . . . . ? N6 Fe2 O1 C1 5.31(14) . . . . ? O3 Fe2 O1 Fe1 8.64(10) . . . . ? N9 Fe2 O1 Fe1 -86.35(10) . . . . ? N7 Fe2 O1 Fe1 -170.99(11) . . . . ? N12 Fe2 O1 Fe1 95.12(10) . . . . ? N6 Fe2 O1 Fe1 -165.32(11) . . . . ? O1 Fe1 O2 C44 -26.0(2) . . . . ? N4 Fe1 O2 C44 -123.5(2) . . . . ? N2 Fe1 O2 C44 73.4(2) . . . . ? N11 Fe1 O2 C44 155.9(2) . . . . ? N1 Fe1 O2 C44 -16(2) . . . . ? O1 Fe2 O3 C44 -30.1(2) . . . . ? N9 Fe2 O3 C44 61.9(2) . . . . ? N7 Fe2 O3 C44 149.76(19) . . . . ? N12 Fe2 O3 C44 -119.7(2) . . . . ? N6 Fe2 O3 C44 1.5(5) . . . . ? O1 Fe1 N1 C4 130.69(15) . . . . ? O2 Fe1 N1 C4 120.5(19) . . . . ? N4 Fe1 N1 C4 -131.37(15) . . . . ? N2 Fe1 N1 C4 30.68(14) . . . . ? N11 Fe1 N1 C4 -51.26(15) . . . . ? O1 Fe1 N1 C14 -105.02(15) . . . . ? O2 Fe1 N1 C14 -115.3(19) . . . . ? N4 Fe1 N1 C14 -7.07(15) . . . . ? N2 Fe1 N1 C14 154.98(16) . . . . ? N11 Fe1 N1 C14 73.04(16) . . . . ? O1 Fe1 N1 C2 13.77(12) . . . . ? O2 Fe1 N1 C2 4(2) . . . . ? N4 Fe1 N1 C2 111.71(14) . . . . ? N2 Fe1 N1 C2 -86.24(13) . . . . ? N11 Fe1 N1 C2 -168.18(13) . . . . ? O1 Fe1 N2 C5 -100.73(17) . . . . ? O2 Fe1 N2 C5 160.76(16) . . . . ? N4 Fe1 N2 C5 11.7(2) . . . . ? N11 Fe1 N2 C5 76.20(17) . . . . ? N1 Fe1 N2 C5 -21.39(16) . . . . ? O1 Fe1 N2 C6 94.1(2) . . . . ? O2 Fe1 N2 C6 -4.4(2) . . . . ? N4 Fe1 N2 C6 -153.4(2) . . . . ? N11 Fe1 N2 C6 -88.9(2) . . . . ? N1 Fe1 N2 C6 173.5(2) . . . . ? O1 Fe1 N4 C15 87.54(17) . . . . ? O2 Fe1 N4 C15 -174.50(16) . . . . ? N2 Fe1 N4 C15 -25.4(2) . . . . ? N11 Fe1 N4 C15 -90.39(18) . . . . ? N1 Fe1 N4 C15 7.54(16) . . . . ? O1 Fe1 N4 C16 -107.9(2) . . . . ? O2 Fe1 N4 C16 -9.9(2) . . . . ? N2 Fe1 N4 C16 139.2(2) . . . . ? N11 Fe1 N4 C16 74.2(2) . . . . ? N1 Fe1 N4 C16 172.1(2) . . . . ? O3 Fe2 N6 C3 -62.6(4) . . . . ? O1 Fe2 N6 C3 -30.20(13) . . . . ? N9 Fe2 N6 C3 -124.37(14) . . . . ? N7 Fe2 N6 C3 147.20(14) . . . . ? N12 Fe2 N6 C3 57.51(14) . . . . ? O3 Fe2 N6 C24 178.5(3) . . . . ? O1 Fe2 N6 C24 -149.10(14) . . . . ? N9 Fe2 N6 C24 116.73(14) . . . . ? N7 Fe2 N6 C24 28.29(13) . . . . ? N12 Fe2 N6 C24 -61.40(14) . . . . ? O3 Fe2 N6 C34 57.6(4) . . . . ? O1 Fe2 N6 C34 89.98(13) . . . . ? N9 Fe2 N6 C34 -4.18(13) . . . . ? N7 Fe2 N6 C34 -92.62(14) . . . . ? N12 Fe2 N6 C34 177.69(13) . . . . ? O3 Fe2 N7 C25 176.19(15) . . . . ? O1 Fe2 N7 C25 -4.2(3) . . . . ? N9 Fe2 N7 C25 -90.18(16) . . . . ? N12 Fe2 N7 C25 89.20(16) . . . . ? N6 Fe2 N7 C25 -9.91(15) . . . . ? O3 Fe2 N7 C26 -24.9(2) . . . . ? O1 Fe2 N7 C26 154.74(18) . . . . ? N9 Fe2 N7 C26 68.8(2) . . . . ? N12 Fe2 N7 C26 -111.9(2) . . . . ? N6 Fe2 N7 C26 149.0(2) . . . . ? O3 Fe2 N9 C35 -160.38(15) . . . . ? O1 Fe2 N9 C35 -67.06(15) . . . . ? N7 Fe2 N9 C35 86.45(15) . . . . ? N12 Fe2 N9 C35 70(2) . . . . ? N6 Fe2 N9 C35 9.62(15) . . . . ? O3 Fe2 N9 C36 6.6(2) . . . . ? O1 Fe2 N9 C36 99.9(2) . . . . ? N7 Fe2 N9 C36 -106.6(2) . . . . ? N12 Fe2 N9 C36 -123(2) . . . . ? N6 Fe2 N9 C36 176.6(2) . . . . ? O1 Fe1 N11 C51 -113(3) . . . . ? O2 Fe1 N11 C51 31(3) . . . . ? N4 Fe1 N11 C51 -74(3) . . . . ? N2 Fe1 N11 C51 136(3) . . . . ? N1 Fe1 N11 C51 -149(3) . . . . ? O3 Fe2 N12 C53 16.3(9) . . . . ? O1 Fe2 N12 C53 -76.9(9) . . . . ? N9 Fe2 N12 C53 146.5(18) . . . . ? N7 Fe2 N12 C53 129.6(9) . . . . ? N6 Fe2 N12 C53 -153.9(9) . . . . ? Fe1 O1 C1 C3 -167.12(14) . . . . ? Fe2 O1 C1 C3 21.0(2) . . . . ? Fe1 O1 C1 C2 -45.4(2) . . . . ? Fe2 O1 C1 C2 142.70(14) . . . . ? C4 N1 C2 C1 -154.36(18) . . . . ? C14 N1 C2 C1 80.0(2) . . . . ? Fe1 N1 C2 C1 -39.91(18) . . . . ? O1 C1 C2 N1 57.7(2) . . . . ? C3 C1 C2 N1 178.78(17) . . . . ? C24 N6 C3 C1 164.98(18) . . . . ? C34 N6 C3 C1 -68.3(2) . . . . ? Fe2 N6 C3 C1 49.87(18) . . . . ? O1 C1 C3 N6 -48.7(2) . . . . ? C2 C1 C3 N6 -168.21(18) . . . . ? C14 N1 C4 C5 -158.35(19) . . . . ? C2 N1 C4 C5 76.6(2) . . . . ? Fe1 N1 C4 C5 -33.7(2) . . . . ? C6 N2 C5 N3 0.0(3) . . . . ? Fe1 N2 C5 N3 -169.75(16) . . . . ? C6 N2 C5 C4 178.3(2) . . . . ? Fe1 N2 C5 C4 8.5(3) . . . . ? C7 N3 C5 N2 0.7(3) . . . . ? C12 N3 C5 N2 178.1(2) . . . . ? C7 N3 C5 C4 -177.5(2) . . . . ? C12 N3 C5 C4 -0.2(4) . . . . ? N1 C4 C5 N2 19.2(3) . . . . ? N1 C4 C5 N3 -162.7(2) . . . . ? C5 N2 C6 C11 -179.8(3) . . . . ? Fe1 N2 C6 C11 -13.8(4) . . . . ? C5 N2 C6 C7 -0.7(3) . . . . ? Fe1 N2 C6 C7 165.39(18) . . . . ? C5 N3 C7 C8 177.1(3) . . . . ? C12 N3 C7 C8 -0.3(4) . . . . ? C5 N3 C7 C6 -1.1(3) . . . . ? C12 N3 C7 C6 -178.5(2) . . . . ? C11 C6 C7 C8 2.0(4) . . . . ? N2 C6 C7 C8 -177.3(2) . . . . ? C11 C6 C7 N3 -179.6(2) . . . . ? N2 C6 C7 N3 1.1(3) . . . . ? N3 C7 C8 C9 -179.3(3) . . . . ? C6 C7 C8 C9 -1.4(4) . . . . ? C7 C8 C9 C10 0.0(4) . . . . ? C8 C9 C10 C11 0.8(4) . . . . ? C9 C10 C11 C6 -0.2(4) . . . . ? N2 C6 C11 C10 178.0(2) . . . . ? C7 C6 C11 C10 -1.1(4) . . . . ? C5 N3 C12 C13 105.2(3) . . . . ? C7 N3 C12 C13 -77.9(3) . . . . ? C4 N1 C14 C15 127.6(2) . . . . ? C2 N1 C14 C15 -107.3(2) . . . . ? Fe1 N1 C14 C15 5.7(2) . . . . ? C16 N4 C15 N5 0.8(3) . . . . ? Fe1 N4 C15 N5 169.45(16) . . . . ? C16 N4 C15 C14 -175.8(2) . . . . ? Fe1 N4 C15 C14 -7.1(3) . . . . ? C17 N5 C15 N4 -1.1(3) . . . . ? C22 N5 C15 N4 -176.8(2) . . . . ? C17 N5 C15 C14 175.4(2) . . . . ? C22 N5 C15 C14 -0.2(4) . . . . ? N1 C14 C15 N4 0.4(3) . . . . ? N1 C14 C15 N5 -175.8(2) . . . . ? C15 N4 C16 C21 177.2(2) . . . . ? Fe1 N4 C16 C21 11.3(4) . . . . ? C15 N4 C16 C17 -0.2(2) . . . . ? Fe1 N4 C16 C17 -166.06(17) . . . . ? C15 N5 C17 C18 -176.6(3) . . . . ? C22 N5 C17 C18 -0.9(4) . . . . ? C15 N5 C17 C16 0.9(3) . . . . ? C22 N5 C17 C16 176.7(2) . . . . ? C21 C16 C17 C18 -0.4(4) . . . . ? N4 C16 C17 C18 177.3(2) . . . . ? C21 C16 C17 N5 -178.2(2) . . . . ? N4 C16 C17 N5 -0.5(3) . . . . ? N5 C17 C18 C19 176.8(3) . . . . ? C16 C17 C18 C19 -0.4(4) . . . . ? C17 C18 C19 C20 0.8(4) . . . . ? C18 C19 C20 C21 -0.3(4) . . . . ? C19 C20 C21 C16 -0.5(4) . . . . ? C17 C16 C21 C20 0.8(4) . . . . ? N4 C16 C21 C20 -176.3(2) . . . . ? C15 N5 C22 C23 -81.0(3) . . . . ? C17 N5 C22 C23 104.1(3) . . . . ? C3 N6 C24 C25 -153.41(18) . . . . ? C34 N6 C24 C25 79.4(2) . . . . ? Fe2 N6 C24 C25 -40.2(2) . . . . ? C26 N7 C25 N8 1.1(2) . . . . ? Fe2 N7 C25 N8 166.42(14) . . . . ? C26 N7 C25 C24 -177.03(19) . . . . ? Fe2 N7 C25 C24 -11.7(3) . . . . ? C27 N8 C25 N7 -0.2(3) . . . . ? C32 N8 C25 N7 -178.2(2) . . . . ? C27 N8 C25 C24 177.7(2) . . . . ? C32 N8 C25 C24 -0.3(4) . . . . ? N6 C24 C25 N7 36.7(3) . . . . ? N6 C24 C25 N8 -141.1(2) . . . . ? C25 N7 C26 C31 175.3(2) . . . . ? Fe2 N7 C26 C31 15.0(4) . . . . ? C25 N7 C26 C27 -1.5(2) . . . . ? Fe2 N7 C26 C27 -161.74(17) . . . . ? C25 N8 C27 C28 -178.3(2) . . . . ? C32 N8 C27 C28 -0.2(4) . . . . ? C25 N8 C27 C26 -0.7(2) . . . . ? C32 N8 C27 C26 177.4(2) . . . . ? N7 C26 C27 N8 1.4(2) . . . . ? C31 C26 C27 N8 -175.73(19) . . . . ? N7 C26 C27 C28 179.2(2) . . . . ? C31 C26 C27 C28 2.1(3) . . . . ? N8 C27 C28 C29 176.0(2) . . . . ? C26 C27 C28 C29 -1.2(3) . . . . ? C27 C28 C29 C30 -0.2(4) . . . . ? C28 C29 C30 C31 0.7(4) . . . . ? C29 C30 C31 C26 0.2(4) . . . . ? N7 C26 C31 C30 -178.0(2) . . . . ? C27 C26 C31 C30 -1.5(3) . . . . ? C25 N8 C32 C33 -86.7(3) . . . . ? C27 N8 C32 C33 95.6(3) . . . . ? C3 N6 C34 C35 113.7(2) . . . . ? C24 N6 C34 C35 -119.16(19) . . . . ? Fe2 N6 C34 C35 -1.1(2) . . . . ? C36 N9 C35 N10 -0.8(2) . . . . ? Fe2 N9 C35 N10 170.46(14) . . . . ? C36 N9 C35 C34 174.2(2) . . . . ? Fe2 N9 C35 C34 -14.5(3) . . . . ? C37 N10 C35 N9 0.2(2) . . . . ? C42 N10 C35 N9 -173.7(2) . . . . ? C37 N10 C35 C34 -174.9(2) . . . . ? C42 N10 C35 C34 11.2(3) . . . . ? N6 C34 C35 N9 10.5(3) . . . . ? N6 C34 C35 N10 -174.95(19) . . . . ? C35 N9 C36 C41 -176.9(2) . . . . ? Fe2 N9 C36 C41 15.5(4) . . . . ? C35 N9 C36 C37 1.2(2) . . . . ? Fe2 N9 C36 C37 -166.41(17) . . . . ? C35 N10 C37 C38 178.6(2) . . . . ? C42 N10 C37 C38 -7.3(4) . . . . ? C35 N10 C37 C36 0.6(2) . . . . ? C42 N10 C37 C36 174.6(2) . . . . ? C41 C36 C37 N10 177.2(2) . . . . ? N9 C36 C37 N10 -1.1(2) . . . . ? C41 C36 C37 C38 -1.1(3) . . . . ? N9 C36 C37 C38 -179.4(2) . . . . ? N10 C37 C38 C39 -177.5(2) . . . . ? C36 C37 C38 C39 0.3(3) . . . . ? C37 C38 C39 C40 0.4(4) . . . . ? C38 C39 C40 C41 -0.3(4) . . . . ? C39 C40 C41 C36 -0.5(4) . . . . ? C37 C36 C41 C40 1.1(3) . . . . ? N9 C36 C41 C40 179.0(2) . . . . ? C35 N10 C42 C43 94.4(3) . . . . ? C37 N10 C42 C43 -78.5(3) . . . . ? Fe2 O3 C44 O2 24.1(3) . . . . ? Fe2 O3 C44 C45 -155.63(15) . . . . ? Fe1 O2 C44 O3 13.0(4) . . . . ? Fe1 O2 C44 C45 -167.27(15) . . . . ? O3 C44 C45 C46 -22.2(3) . . . . ? O2 C44 C45 C46 158.1(2) . . . . ? O3 C44 C45 C50 157.2(2) . . . . ? O2 C44 C45 C50 -22.6(3) . . . . ? C50 C45 C46 C47 0.7(4) . . . . ? C44 C45 C46 C47 -180.0(2) . . . . ? C45 C46 C47 C48 -1.4(4) . . . . ? C46 C47 C48 C49 0.7(4) . . . . ? C47 C48 C49 C50 0.8(4) . . . . ? C46 C45 C50 C49 0.7(3) . . . . ? C44 C45 C50 C49 -178.6(2) . . . . ? C48 C49 C50 C45 -1.4(4) . . . . ? Fe1 N11 C51 C52 -82(16) . . . . ? Fe2 N12 C53 C54 -48(49) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.41 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.471 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.062 _publ_contact_author_name 'Prof. Lawrence. Que, Jr and Prof. Eckard Munck' _publ_contact_author_address 'the same as put in for _publ_author_address' _publ_contact_author_email 'larryque@umn.edu, emunck@cmu.edu' _publ_requested_journal 'Inorganic Chemistry' _publ_section_title 'Synthesis and Structural, EPR and Mössbauer Characterizations of a (µ-Alkoxo)(µ-Carboxylato)Diiron(II,III) Model Complex for the Mixed-valent Diiron Active Site of Myo-Inositol Oxygenase' _publ_author_name 'Feifei Li, Mrinmoy Chakrabarti, Yanhong Dong, Karl Kauffmann, Emile L. Bominaar2 Eckard Münck2, and Lawrence Que Jr' _publ_author_address '(1) Department of Chemistry and Center for Metals in Biocatalysis, University of Minnesota, Minneapolis, MN 55455; (2) Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213' _publ_section_abstract 'please refer to the paper' # start Validation Reply Form _vrf_PLAT430_Li1 ; PROBLEM: Short Inter D...A Contact O6' .. O6 .. 1.20 Ang. RESPONSE: This is from the disorded perchlorates. Although O6 and O6' are in very close vicinity, the way we set up our model dictate that when O6 is present, O6' is not, vice versa. ; _vrf_PLAT432_Li1 ; PROBLEM: Short Inter X...Y Contact Cl1' .. Cl1 .. 0.13 Ang. RESPONSE: This is due to the same reason: disordered perchlorates. ; # end Validation Reply Form #===END data_Li2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [FeIIFeIII(N-Et-HPTB)(O2CPh)(Cl)(HOCH3)](ClO4)2 _chemical_melting_point ? _chemical_formula_moiety 'C57 H69 Cl3 Fe2 N11 O13' _chemical_formula_sum 'C57 H69 Cl3 Fe2 N11 O13' _chemical_formula_weight 1334.28 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 Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.6268(12) _cell_length_b 13.5238(13) _cell_length_c 22.292(2) _cell_angle_alpha 107.208(2) _cell_angle_beta 90.163(2) _cell_angle_gamma 105.689(2) _cell_volume 3486.5(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 3210 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 24.52 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.271 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1390 _exptl_absorpt_coefficient_mu 0.594 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.805 _exptl_absorpt_correction_T_max 0.903 _exptl_absorpt_process_details 'SADABS, R. Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART Platform CCD' _diffrn_measurement_method 'area detector, omega scans per phi' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38255 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0475 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 26.42 _reflns_number_total 14177 _reflns_number_gt 9993 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker' _computing_cell_refinement 'SMART, Bruker' _computing_data_reduction 'SMART, Bruker' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SMART, Bruker' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Total Potential Solvent Accessible Area Vol .................. 567.9 Ang^3 Electron Count / Cell = 125 - To be included in D(calc), F000 & Mol.Wght. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14177 _refine_ls_number_parameters 777 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.1650 _refine_ls_wR_factor_gt 0.1531 _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.48434(3) 0.23730(3) 0.228327(18) 0.02436(12) Uani 1 1 d . . . Fe2 Fe 0.63909(3) 0.18240(3) 0.346247(19) 0.02968(13) Uani 1 1 d . . . O1 O 0.61621(15) 0.26094(15) 0.28288(9) 0.0276(4) Uani 1 1 d . . . O4 O 0.6796(3) 0.1031(2) 0.40965(12) 0.0620(7) Uani 1 1 d . . . H4 H 0.7319 0.0749 0.4040 0.12(2) Uiso 1 1 calc R . . O3 O 0.4923(2) 0.0638(2) 0.31396(11) 0.0685(9) Uani 1 1 d . . . O1T O 0.9848(3) 0.3942(3) 0.2240(2) 0.1038(13) Uani 1 1 d . . . O2 O 0.3715(2) 0.11163(15) 0.24481(9) 0.0481(7) Uani 1 1 d . . . O2T O 1.0999(2) 0.7487(3) 0.46081(17) 0.0798(10) Uani 1 1 d . . . O3T O 0.9391(3) 0.6772(3) 0.50305(15) 0.0893(11) Uani 1 1 d . . . O4T O 1.0075(3) 0.5685(3) 0.42453(18) 0.0947(11) Uani 1 1 d . . . O5T O 0.8376(3) 0.5114(3) 0.1148(2) 0.1125(15) Uani 1 1 d . . . O6T O 0.8516(3) 0.5586(3) 0.02131(19) 0.0903(11) Uani 1 1 d . . . O7T O 0.7163(3) 0.5957(2) 0.08712(15) 0.0745(8) Uani 1 1 d . . . O8T O 0.7020(2) 0.4187(2) 0.03073(13) 0.0675(8) Uani 1 1 d . . . O9T O 0.9260(3) 0.6861(3) 0.40066(17) 0.0982(12) Uani 1 1 d . . . Cl1 Cl 0.42083(7) 0.36664(7) 0.29854(4) 0.0473(2) Uani 1 1 d . . . Cl2 Cl 0.77968(7) 0.51987(8) 0.06313(5) 0.0558(3) Uani 1 1 d . . . Cl3 Cl 0.99295(7) 0.67655(8) 0.44807(4) 0.0494(2) Uani 1 1 d . . . N2 N 0.39896(18) 0.26671(18) 0.15502(11) 0.0261(5) Uani 1 1 d . . . N3 N 0.39433(19) 0.36563(18) 0.09166(11) 0.0277(5) Uani 1 1 d . . . N1 N 0.61440(18) 0.35763(18) 0.19414(11) 0.0263(5) Uani 1 1 d . . . N1T N 0.0919(3) -0.1542(3) 0.08601(19) 0.0709(10) Uani 1 1 d . . . N4 N 0.53725(18) 0.13296(18) 0.15035(11) 0.0254(5) Uani 1 1 d . . . N5 N 0.6527(2) 0.11083(19) 0.07512(11) 0.0300(5) Uani 1 1 d . . . N6 N 0.79030(19) 0.3277(2) 0.38058(11) 0.0304(5) Uani 1 1 d . . . N7 N 0.7657(2) 0.1283(2) 0.29372(12) 0.0345(6) Uani 1 1 d . . . N8 N 0.9429(2) 0.1563(2) 0.27502(12) 0.0364(6) Uani 1 1 d . . . N9 N 0.5902(2) 0.2836(2) 0.42761(12) 0.0353(6) Uani 1 1 d . . . N10 N 0.6391(2) 0.4228(2) 0.51603(12) 0.0386(6) Uani 1 1 d . . . C51 C 0.6286(5) 0.0886(5) 0.4662(2) 0.0866(15) Uani 1 1 d . . . H51A H 0.6661 0.0484 0.4846 0.130 Uiso 1 1 calc R . . H51B H 0.5504 0.0483 0.4551 0.130 Uiso 1 1 calc R . . H51C H 0.6349 0.1594 0.4968 0.130 Uiso 1 1 calc R . . C1 C 0.7161(2) 0.3397(2) 0.28083(13) 0.0283(6) Uani 1 1 d . . . H1A H 0.7680 0.3035 0.2556 0.034 Uiso 1 1 calc R . . C12 C 0.4295(3) 0.4519(2) 0.06171(15) 0.0345(7) Uani 1 1 d . . . H12A H 0.3873 0.4285 0.0200 0.041 Uiso 1 1 calc R . . H12B H 0.5088 0.4632 0.0548 0.041 Uiso 1 1 calc R . . C6 C 0.3023(2) 0.2189(2) 0.11521(13) 0.0256(6) Uani 1 1 d . . . C11 C 0.2192(2) 0.1237(2) 0.10960(14) 0.0300(6) Uani 1 1 d . . . H11A H 0.2212 0.0809 0.1363 0.036 Uiso 1 1 calc R . . C7 C 0.2981(2) 0.2802(2) 0.07542(13) 0.0262(6) Uani 1 1 d . . . C8 C 0.2120(2) 0.2511(2) 0.02812(14) 0.0324(7) Uani 1 1 d . . . H8A H 0.2097 0.2933 0.0011 0.039 Uiso 1 1 calc R . . C5 C 0.4500(2) 0.3530(2) 0.13885(13) 0.0278(6) Uani 1 1 d . . . C45 C 0.2959(3) -0.0256(3) 0.28880(19) 0.0528(9) Uani 1 1 d . . . C10 C 0.1337(2) 0.0949(2) 0.06322(15) 0.0354(7) Uani 1 1 d . . . H10C H 0.0753 0.0309 0.0583 0.043 Uiso 1 1 calc R . . C9 C 0.1306(2) 0.1566(3) 0.02361(15) 0.0374(7) Uani 1 1 d . . . H9A H 0.0703 0.1331 -0.0077 0.045 Uiso 1 1 calc R . . C13 C 0.4122(4) 0.5573(3) 0.1012(2) 0.0679(12) Uani 1 1 d . . . H13A H 0.4367 0.6119 0.0796 0.102 Uiso 1 1 calc R . . H13B H 0.4550 0.5816 0.1422 0.102 Uiso 1 1 calc R . . H13C H 0.3336 0.5469 0.1074 0.102 Uiso 1 1 calc R . . C1T C 0.1056(4) -0.3398(4) 0.0864(4) 0.119(3) Uani 1 1 d . . . H1TA H 0.1483 -0.3681 0.0522 0.179 Uiso 1 1 calc R . . H1TB H 0.0311 -0.3897 0.0808 0.179 Uiso 1 1 calc R . . H1TC H 0.1423 -0.3324 0.1269 0.179 Uiso 1 1 calc R . . C17 C 0.5841(2) 0.0094(2) 0.06952(14) 0.0299(6) Uani 1 1 d . . . C15 C 0.6202(2) 0.1804(2) 0.12368(13) 0.0266(6) Uani 1 1 d . . . C16 C 0.5106(2) 0.0232(2) 0.11622(13) 0.0281(6) Uani 1 1 d . . . C20 C 0.4237(3) -0.1652(3) 0.07919(17) 0.0424(8) Uani 1 1 d . . . H20A H 0.3680 -0.2271 0.0812 0.051 Uiso 1 1 calc R . . C22 C 0.7500(3) 0.1360(3) 0.04121(15) 0.0390(8) Uani 1 1 d . . . H22A H 0.7642 0.2103 0.0387 0.047 Uiso 1 1 calc R . . H22B H 0.7366 0.0856 -0.0023 0.047 Uiso 1 1 calc R . . C44 C 0.3965(3) 0.0596(3) 0.28160(19) 0.0579(10) Uani 1 1 d . . . C21 C 0.4279(2) -0.0660(2) 0.12135(15) 0.0359(7) Uani 1 1 d . . . H21A H 0.3769 -0.0585 0.1525 0.043 Uiso 1 1 calc R . . C18 C 0.5803(3) -0.0919(3) 0.02752(16) 0.0402(8) Uani 1 1 d . . . H18A H 0.6314 -0.1006 -0.0035 0.048 Uiso 1 1 calc R . . C2 C 0.6910(2) 0.4196(2) 0.25119(14) 0.0304(6) Uani 1 1 d . . . H2A H 0.6568 0.4692 0.2813 0.037 Uiso 1 1 calc R . . H2B H 0.7600 0.4630 0.2399 0.037 Uiso 1 1 calc R . . C23 C 0.8487(3) 0.1267(4) 0.0740(2) 0.0619(11) Uani 1 1 d . . . H23A H 0.9134 0.1439 0.0508 0.093 Uiso 1 1 calc R . . H23B H 0.8350 0.0528 0.0758 0.093 Uiso 1 1 calc R . . H23C H 0.8624 0.1772 0.1169 0.093 Uiso 1 1 calc R . . C19 C 0.4986(3) -0.1777(3) 0.03372(16) 0.0427(8) Uani 1 1 d . . . H19A H 0.4929 -0.2479 0.0061 0.051 Uiso 1 1 calc R . . C2T C 0.0984(3) -0.2360(4) 0.0854(2) 0.0549(10) Uani 1 1 d . . . C25 C 0.8671(3) 0.1943(3) 0.31003(14) 0.0345(7) Uani 1 1 d . . . C26 C 0.7751(3) 0.0411(2) 0.24456(14) 0.0342(7) Uani 1 1 d . . . C27 C 0.8869(3) 0.0571(3) 0.23224(14) 0.0354(7) Uani 1 1 d . . . C3 C 0.7690(2) 0.4014(2) 0.34733(14) 0.0326(7) Uani 1 1 d . . . H3A H 0.8395 0.4545 0.3456 0.039 Uiso 1 1 calc R . . H3B H 0.7196 0.4416 0.3711 0.039 Uiso 1 1 calc R . . C31 C 0.6957(3) -0.0504(3) 0.20830(16) 0.0446(8) Uani 1 1 d . . . H31A H 0.6196 -0.0613 0.2148 0.054 Uiso 1 1 calc R . . C32 C 1.0632(3) 0.2087(3) 0.28144(18) 0.0512(9) Uani 1 1 d . . . H32A H 1.0760 0.2872 0.2893 0.061 Uiso 1 1 calc R . . H32B H 1.0936 0.1801 0.2412 0.061 Uiso 1 1 calc R . . C30 C 0.7312(3) -0.1252(3) 0.16235(17) 0.0501(9) Uani 1 1 d . . . H30A H 0.6785 -0.1889 0.1372 0.060 Uiso 1 1 calc R . . C28 C 0.9223(3) -0.0183(3) 0.18582(15) 0.0443(8) Uani 1 1 d . . . H28A H 0.9978 -0.0070 0.1780 0.053 Uiso 1 1 calc R . . C29 C 0.8428(3) -0.1095(3) 0.15199(17) 0.0499(9) Uani 1 1 d . . . H29A H 0.8640 -0.1636 0.1206 0.060 Uiso 1 1 calc R . . C46 C 0.2018(3) -0.0596(4) 0.2480(2) 0.0636(11) Uani 1 1 d . . . H46A H 0.2005 -0.0311 0.2139 0.076 Uiso 1 1 calc R . . C33 C 1.1243(3) 0.1916(4) 0.3336(2) 0.0712(13) Uani 1 1 d . . . H33A H 1.2032 0.2284 0.3355 0.107 Uiso 1 1 calc R . . H33B H 1.1139 0.1142 0.3255 0.107 Uiso 1 1 calc R . . H33C H 1.0959 0.2212 0.3738 0.107 Uiso 1 1 calc R . . C3T C 1.1546(7) 0.4478(6) 0.1895(4) 0.159(4) Uani 1 1 d . . . H3TA H 1.1855 0.4637 0.1515 0.190 Uiso 1 1 calc R . . H3TB H 1.2072 0.4222 0.2098 0.190 Uiso 1 1 calc R . . C4 C 0.5582(2) 0.4260(2) 0.17297(14) 0.0291(6) Uani 1 1 d . . . H4A H 0.6035 0.4606 0.1445 0.035 Uiso 1 1 calc R . . H4B H 0.5461 0.4832 0.2096 0.035 Uiso 1 1 calc R . . C35 C 0.6725(2) 0.3616(2) 0.46413(13) 0.0327(7) Uani 1 1 d . . . C37 C 0.5252(3) 0.3805(3) 0.51386(16) 0.0418(8) Uani 1 1 d . . . C36 C 0.4957(3) 0.2944(3) 0.45811(15) 0.0389(7) Uani 1 1 d . . . C42 C 0.7091(3) 0.5133(3) 0.56663(16) 0.0508(9) Uani 1 1 d . . . H42A H 0.6666 0.5648 0.5854 0.061 Uiso 1 1 calc R . . H42B H 0.7732 0.5517 0.5487 0.061 Uiso 1 1 calc R . . C38 C 0.4496(3) 0.4107(3) 0.55502(18) 0.0540(10) Uani 1 1 d . . . H38A H 0.4708 0.4706 0.5923 0.065 Uiso 1 1 calc R . . C41 C 0.3856(3) 0.2327(3) 0.44244(17) 0.0461(8) Uani 1 1 d . . . H41A H 0.3637 0.1737 0.4047 0.055 Uiso 1 1 calc R . . C40 C 0.3100(3) 0.2608(3) 0.48386(19) 0.0527(9) Uani 1 1 d . . . H40A H 0.2347 0.2194 0.4748 0.063 Uiso 1 1 calc R . . C39 C 0.3414(3) 0.3482(3) 0.53850(19) 0.0576(10) Uani 1 1 d . . . H39A H 0.2865 0.3655 0.5654 0.069 Uiso 1 1 calc R . . C47 C 0.1085(4) -0.1358(4) 0.2566(2) 0.0716(12) Uani 1 1 d . . . H47A H 0.0441 -0.1597 0.2281 0.086 Uiso 1 1 calc R . . C43 C 0.7495(4) 0.4765(4) 0.6169(2) 0.0770(15) Uani 1 1 d . . . H43A H 0.7962 0.5390 0.6497 0.116 Uiso 1 1 calc R . . H43B H 0.7925 0.4263 0.5985 0.116 Uiso 1 1 calc R . . H43C H 0.6862 0.4400 0.6354 0.116 Uiso 1 1 calc R . . C4T C 1.0488(6) 0.3674(5) 0.1729(3) 0.115(2) Uani 1 1 d . . . H4TA H 1.0131 0.3687 0.1336 0.138 Uiso 1 1 calc R . . H4TB H 1.0575 0.2945 0.1663 0.138 Uiso 1 1 calc R . . C14 C 0.6701(2) 0.2998(2) 0.14225(14) 0.0299(6) Uani 1 1 d . . . H14A H 0.7494 0.3175 0.1560 0.036 Uiso 1 1 calc R . . H14B H 0.6642 0.3248 0.1052 0.036 Uiso 1 1 calc R . . C48 C 0.1100(4) -0.1756(4) 0.3059(3) 0.0799(14) Uani 1 1 d . . . H48A H 0.0460 -0.2268 0.3119 0.096 Uiso 1 1 calc R . . C5T C 1.1343(5) 0.5458(5) 0.2343(3) 0.0949(17) Uani 1 1 d . . . H5TA H 1.1848 0.5728 0.2733 0.114 Uiso 1 1 calc R . . H5TB H 1.1433 0.6042 0.2148 0.114 Uiso 1 1 calc R . . C24 C 0.8937(2) 0.2984(3) 0.36331(15) 0.0375(7) Uani 1 1 d . . . H24A H 0.9301 0.2902 0.4002 0.045 Uiso 1 1 calc R . . H24B H 0.9451 0.3565 0.3503 0.045 Uiso 1 1 calc R . . C49 C 0.2043(4) -0.1421(4) 0.3476(3) 0.0910(17) Uani 1 1 d . . . H49A H 0.2049 -0.1706 0.3817 0.109 Uiso 1 1 calc R . . C6T C 1.0186(5) 0.5061(5) 0.2473(3) 0.0925(16) Uani 1 1 d . . . H6TA H 1.0124 0.5296 0.2933 0.111 Uiso 1 1 calc R . . H6TB H 0.9708 0.5364 0.2270 0.111 Uiso 1 1 calc R . . C34 C 0.7901(2) 0.3751(3) 0.44926(14) 0.0353(7) Uani 1 1 d . . . H34A H 0.8316 0.4526 0.4626 0.042 Uiso 1 1 calc R . . H34B H 0.8257 0.3380 0.4719 0.042 Uiso 1 1 calc R . . C50 C 0.2960(4) -0.0679(4) 0.3391(2) 0.0760(13) Uani 1 1 d . . . H50A H 0.3604 -0.0449 0.3675 0.091 Uiso 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0238(2) 0.0249(2) 0.0216(2) 0.00501(17) 0.00152(16) 0.00489(16) Fe2 0.0303(2) 0.0304(2) 0.0255(2) 0.00511(18) -0.00263(17) 0.00787(18) O1 0.0258(10) 0.0254(10) 0.0285(11) 0.0068(8) -0.0014(8) 0.0039(8) O4 0.085(2) 0.078(2) 0.0415(15) 0.0255(14) 0.0108(14) 0.0448(18) O3 0.0540(16) 0.0759(19) 0.0317(13) 0.0052(13) -0.0068(12) -0.0404(14) O1T 0.095(3) 0.082(3) 0.137(4) 0.050(3) 0.042(3) 0.012(2) O2 0.101(2) 0.0146(10) 0.0145(10) 0.0085(8) -0.0136(11) -0.0105(11) O2T 0.0484(17) 0.076(2) 0.114(3) 0.049(2) -0.0072(17) -0.0061(15) O3T 0.069(2) 0.148(3) 0.062(2) 0.046(2) 0.0228(16) 0.034(2) O4T 0.073(2) 0.073(2) 0.116(3) 0.000(2) -0.012(2) 0.0184(18) O5T 0.077(2) 0.117(3) 0.152(4) 0.096(3) -0.047(2) -0.017(2) O6T 0.071(2) 0.092(2) 0.147(3) 0.085(2) 0.051(2) 0.0314(18) O7T 0.081(2) 0.0612(19) 0.082(2) 0.0220(16) 0.0136(17) 0.0215(16) O8T 0.080(2) 0.0539(17) 0.0600(18) 0.0251(14) 0.0030(15) -0.0027(15) O9T 0.071(2) 0.156(4) 0.098(3) 0.082(3) -0.0088(18) 0.033(2) Cl1 0.0527(5) 0.0563(5) 0.0328(4) 0.0003(4) 0.0083(4) 0.0299(4) Cl2 0.0411(5) 0.0560(6) 0.0766(7) 0.0414(5) 0.0017(4) 0.0009(4) Cl3 0.0330(4) 0.0697(6) 0.0459(5) 0.0247(5) -0.0006(4) 0.0076(4) N2 0.0266(12) 0.0231(12) 0.0256(12) 0.0054(10) 0.0004(10) 0.0045(10) N3 0.0278(12) 0.0250(12) 0.0292(13) 0.0075(10) -0.0005(10) 0.0066(10) N1 0.0268(12) 0.0224(12) 0.0281(13) 0.0059(10) 0.0007(10) 0.0066(10) N1T 0.068(2) 0.073(3) 0.080(3) 0.036(2) 0.016(2) 0.020(2) N4 0.0256(12) 0.0217(12) 0.0271(13) 0.0061(10) 0.0035(10) 0.0052(10) N5 0.0308(13) 0.0325(14) 0.0269(13) 0.0076(11) 0.0041(10) 0.0110(11) N6 0.0298(13) 0.0354(14) 0.0232(13) 0.0024(11) -0.0014(10) 0.0120(11) N7 0.0363(14) 0.0361(14) 0.0300(14) 0.0051(11) -0.0025(11) 0.0141(12) N8 0.0314(14) 0.0444(16) 0.0316(14) 0.0043(12) -0.0001(11) 0.0159(12) N9 0.0313(14) 0.0411(15) 0.0277(13) 0.0025(12) -0.0008(11) 0.0100(12) N10 0.0309(14) 0.0423(16) 0.0330(15) 0.0001(12) -0.0022(11) 0.0078(12) C51 0.110(4) 0.101(4) 0.071(3) 0.048(3) 0.028(3) 0.041(3) C1 0.0227(14) 0.0295(15) 0.0292(16) 0.0056(12) -0.0019(12) 0.0056(12) C12 0.0350(16) 0.0331(17) 0.0394(18) 0.0187(14) 0.0014(13) 0.0080(13) C6 0.0234(14) 0.0274(15) 0.0235(14) 0.0039(12) 0.0039(11) 0.0075(11) C11 0.0296(15) 0.0294(15) 0.0310(16) 0.0096(13) 0.0062(12) 0.0082(12) C7 0.0245(14) 0.0244(14) 0.0277(15) 0.0032(12) 0.0041(11) 0.0091(11) C8 0.0312(16) 0.0357(17) 0.0309(16) 0.0097(13) -0.0018(13) 0.0112(13) C5 0.0303(15) 0.0241(14) 0.0264(15) 0.0036(12) 0.0014(12) 0.0081(12) C45 0.053(2) 0.053(2) 0.052(2) 0.0182(19) 0.0081(18) 0.0127(18) C10 0.0274(15) 0.0304(16) 0.0407(18) 0.0065(14) 0.0008(13) 0.0007(13) C9 0.0266(16) 0.0428(19) 0.0365(18) 0.0080(15) -0.0061(13) 0.0042(14) C13 0.107(4) 0.040(2) 0.066(3) 0.023(2) 0.012(3) 0.029(2) C1T 0.070(3) 0.070(4) 0.230(8) 0.058(4) 0.033(4) 0.027(3) C17 0.0308(15) 0.0307(16) 0.0276(15) 0.0050(13) -0.0001(12) 0.0122(13) C15 0.0283(15) 0.0286(15) 0.0234(14) 0.0060(12) 0.0014(11) 0.0113(12) C16 0.0297(15) 0.0241(15) 0.0288(15) 0.0044(12) -0.0017(12) 0.0090(12) C20 0.0419(18) 0.0259(16) 0.051(2) 0.0042(15) -0.0039(16) 0.0052(14) C22 0.0406(18) 0.0451(19) 0.0344(18) 0.0127(15) 0.0160(14) 0.0167(15) C44 0.051(2) 0.052(2) 0.053(2) -0.0022(19) 0.0109(19) 0.0051(18) C21 0.0325(16) 0.0314(17) 0.0410(18) 0.0101(14) 0.0032(14) 0.0059(13) C18 0.0446(19) 0.0387(18) 0.0372(18) 0.0035(15) 0.0042(15) 0.0204(16) C2 0.0295(15) 0.0261(15) 0.0294(16) 0.0036(12) -0.0026(12) 0.0031(12) C23 0.039(2) 0.087(3) 0.063(3) 0.018(2) 0.0142(19) 0.028(2) C19 0.047(2) 0.0294(17) 0.045(2) -0.0032(15) -0.0041(16) 0.0152(15) C2T 0.043(2) 0.061(3) 0.064(3) 0.025(2) 0.0126(18) 0.0128(19) C25 0.0359(17) 0.0392(18) 0.0278(16) 0.0056(14) -0.0026(13) 0.0148(14) C26 0.0413(18) 0.0333(17) 0.0282(16) 0.0027(13) -0.0050(13) 0.0181(14) C27 0.0380(17) 0.0401(18) 0.0283(16) 0.0050(14) -0.0019(13) 0.0179(14) C3 0.0310(16) 0.0284(16) 0.0334(17) 0.0036(13) -0.0026(13) 0.0072(13) C31 0.0412(19) 0.044(2) 0.044(2) 0.0039(16) -0.0090(15) 0.0161(16) C32 0.0355(19) 0.052(2) 0.054(2) -0.0003(18) 0.0056(16) 0.0114(16) C30 0.058(2) 0.040(2) 0.043(2) -0.0041(16) -0.0111(17) 0.0175(17) C28 0.051(2) 0.052(2) 0.0325(18) 0.0081(16) 0.0026(15) 0.0250(18) C29 0.071(3) 0.045(2) 0.0344(19) 0.0030(16) -0.0014(17) 0.0279(19) C46 0.056(2) 0.072(3) 0.059(3) 0.027(2) 0.001(2) 0.005(2) C33 0.039(2) 0.099(4) 0.067(3) 0.006(3) -0.006(2) 0.027(2) C3T 0.162(7) 0.094(5) 0.199(8) 0.018(5) 0.118(7) 0.030(5) C4 0.0290(15) 0.0239(14) 0.0316(16) 0.0076(12) -0.0032(12) 0.0041(12) C35 0.0333(16) 0.0351(17) 0.0239(15) 0.0002(13) -0.0026(12) 0.0100(13) C37 0.0364(18) 0.047(2) 0.0370(18) 0.0052(15) 0.0013(14) 0.0125(15) C36 0.0361(17) 0.0437(19) 0.0372(18) 0.0108(15) -0.0002(14) 0.0138(15) C42 0.0404(19) 0.055(2) 0.0372(19) -0.0130(17) -0.0002(15) 0.0109(17) C38 0.040(2) 0.066(3) 0.045(2) -0.0015(19) 0.0029(16) 0.0184(18) C41 0.0346(18) 0.050(2) 0.046(2) 0.0076(17) -0.0051(15) 0.0084(16) C40 0.0307(18) 0.064(3) 0.058(2) 0.015(2) -0.0002(16) 0.0095(17) C39 0.040(2) 0.078(3) 0.051(2) 0.009(2) 0.0103(17) 0.023(2) C47 0.062(3) 0.069(3) 0.078(3) 0.031(3) 0.004(2) 0.000(2) C43 0.076(3) 0.088(3) 0.052(3) -0.023(2) -0.025(2) 0.048(3) C4T 0.142(6) 0.082(4) 0.096(5) 0.011(4) 0.012(4) 0.010(4) C14 0.0294(15) 0.0295(16) 0.0292(16) 0.0094(13) 0.0054(12) 0.0052(12) C48 0.068(3) 0.080(3) 0.094(4) 0.046(3) 0.023(3) 0.004(3) C5T 0.091(4) 0.084(4) 0.109(5) 0.033(3) 0.017(3) 0.021(3) C24 0.0322(16) 0.0418(18) 0.0334(17) 0.0007(14) -0.0024(13) 0.0142(14) C49 0.086(4) 0.104(4) 0.083(4) 0.060(3) 0.007(3) -0.007(3) C6T 0.088(4) 0.101(4) 0.096(4) 0.031(3) 0.032(3) 0.038(3) C34 0.0329(16) 0.0397(18) 0.0258(16) -0.0003(14) -0.0048(13) 0.0096(14) C50 0.078(3) 0.077(3) 0.071(3) 0.037(3) -0.005(2) 0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. Total Potential Solvent Accessible Area Vol .................. 567.9 Ang^3 Electron Count / Cell = 125 - To be included in D(calc), F000 & Mol.Wght. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O1 1.9556(19) . ? Fe1 O2 2.029(2) . ? Fe1 N4 2.127(2) . ? Fe1 N2 2.144(2) . ? Fe1 N1 2.285(2) . ? Fe1 Cl1 2.3017(9) . ? Fe2 O3 2.056(2) . ? Fe2 O1 2.0636(19) . ? Fe2 N9 2.130(3) . ? Fe2 N7 2.145(3) . ? Fe2 N6 2.273(2) . ? O1 C1 1.424(3) . ? O4 C51 1.457(5) . ? O4 H4 0.8400 . ? O3 C44 1.385(5) . ? O1T C6T 1.388(6) . ? O1T C4T 1.415(7) . ? O2 C44 1.315(5) . ? O2T Cl3 1.406(3) . ? O3T Cl3 1.402(3) . ? O4T Cl3 1.462(3) . ? O5T Cl2 1.412(3) . ? O6T Cl2 1.416(3) . ? O7T Cl2 1.449(3) . ? O8T Cl2 1.428(3) . ? O9T Cl3 1.408(3) . ? N2 C5 1.323(4) . ? N2 C6 1.387(3) . ? N3 C5 1.341(4) . ? N3 C7 1.390(3) . ? N3 C12 1.478(4) . ? N1 C2 1.476(4) . ? N1 C4 1.481(4) . ? N1 C14 1.487(4) . ? N1T C2T 1.128(5) . ? N4 C15 1.315(3) . ? N4 C16 1.399(3) . ? N5 C15 1.354(4) . ? N5 C17 1.380(4) . ? N5 C22 1.459(4) . ? N6 C34 1.475(4) . ? N6 C3 1.482(4) . ? N6 C24 1.484(4) . ? N7 C25 1.325(4) . ? N7 C26 1.384(4) . ? N8 C25 1.350(4) . ? N8 C27 1.392(4) . ? N8 C32 1.479(4) . ? N9 C35 1.323(4) . ? N9 C36 1.396(4) . ? N10 C35 1.351(4) . ? N10 C37 1.391(4) . ? N10 C42 1.464(4) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C1 C3 1.517(4) . ? C1 C2 1.520(4) . ? C1 H1A 1.0000 . ? C12 C13 1.512(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C6 C7 1.391(4) . ? C6 C11 1.396(4) . ? C11 C10 1.383(4) . ? C11 H11A 0.9500 . ? C7 C8 1.402(4) . ? C8 C9 1.383(4) . ? C8 H8A 0.9500 . ? C5 C4 1.496(4) . ? C45 C46 1.380(5) . ? C45 C50 1.401(6) . ? C45 C44 1.512(5) . ? C10 C9 1.390(4) . ? C10 H10C 0.9500 . ? C9 H9A 0.9500 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C1T C2T 1.438(6) . ? C1T H1TA 0.9800 . ? C1T H1TB 0.9800 . ? C1T H1TC 0.9800 . ? C17 C18 1.400(4) . ? C17 C16 1.401(4) . ? C15 C14 1.493(4) . ? C16 C21 1.400(4) . ? C20 C21 1.380(4) . ? C20 C19 1.393(5) . ? C20 H20A 0.9500 . ? C22 C23 1.496(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C21 H21A 0.9500 . ? C18 C19 1.370(5) . ? C18 H18A 0.9500 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C19 H19A 0.9500 . ? C25 C24 1.503(4) . ? C26 C31 1.387(4) . ? C26 C27 1.410(4) . ? C27 C28 1.391(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C31 C30 1.381(5) . ? C31 H31A 0.9500 . ? C32 C33 1.501(5) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C30 C29 1.397(5) . ? C30 H30A 0.9500 . ? C28 C29 1.369(5) . ? C28 H28A 0.9500 . ? C29 H29A 0.9500 . ? C46 C47 1.396(6) . ? C46 H46A 0.9500 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C3T C4T 1.440(9) . ? C3T C5T 1.491(8) . ? C3T H3TA 0.9900 . ? C3T H3TB 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C35 C34 1.497(4) . ? C37 C38 1.383(5) . ? C37 C36 1.395(5) . ? C36 C41 1.395(5) . ? C42 C43 1.492(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C38 C39 1.381(5) . ? C38 H38A 0.9500 . ? C41 C40 1.379(5) . ? C41 H41A 0.9500 . ? C40 C39 1.389(5) . ? C40 H40A 0.9500 . ? C39 H39A 0.9500 . ? C47 C48 1.361(6) . ? C47 H47A 0.9500 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C4T H4TA 0.9900 . ? C4T H4TB 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C48 C49 1.393(7) . ? C48 H48A 0.9500 . ? C5T C6T 1.475(7) . ? C5T H5TA 0.9900 . ? C5T H5TB 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C49 C50 1.367(6) . ? C49 H49A 0.9500 . ? C6T H6TA 0.9900 . ? C6T H6TB 0.9900 . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C50 H50A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Fe1 O2 104.60(9) . . ? O1 Fe1 N4 92.71(8) . . ? O2 Fe1 N4 92.08(9) . . ? O1 Fe1 N2 152.47(8) . . ? O2 Fe1 N2 102.66(9) . . ? N4 Fe1 N2 82.49(9) . . ? O1 Fe1 N1 77.88(8) . . ? O2 Fe1 N1 170.21(9) . . ? N4 Fe1 N1 78.29(8) . . ? N2 Fe1 N1 74.59(8) . . ? O1 Fe1 Cl1 94.76(6) . . ? O2 Fe1 Cl1 94.26(8) . . ? N4 Fe1 Cl1 168.68(7) . . ? N2 Fe1 Cl1 86.97(7) . . ? N1 Fe1 Cl1 94.97(6) . . ? O3 Fe2 O1 92.65(10) . . ? O3 Fe2 N9 100.21(11) . . ? O1 Fe2 N9 98.45(9) . . ? O3 Fe2 N7 107.63(11) . . ? O1 Fe2 N7 90.43(9) . . ? N9 Fe2 N7 150.33(10) . . ? O3 Fe2 N6 173.07(12) . . ? O1 Fe2 N6 82.05(8) . . ? N9 Fe2 N6 76.30(9) . . ? N7 Fe2 N6 77.00(9) . . ? C1 O1 Fe1 120.47(16) . . ? C1 O1 Fe2 110.25(15) . . ? Fe1 O1 Fe2 129.25(10) . . ? C51 O4 H4 109.5 . . ? C44 O3 Fe2 132.9(3) . . ? C6T O1T C4T 105.3(4) . . ? C44 O2 Fe1 122.0(2) . . ? O5T Cl2 O6T 112.3(2) . . ? O5T Cl2 O8T 110.45(19) . . ? O6T Cl2 O8T 111.0(2) . . ? O5T Cl2 O7T 108.3(3) . . ? O6T Cl2 O7T 107.88(18) . . ? O8T Cl2 O7T 106.68(19) . . ? O3T Cl3 O2T 112.2(2) . . ? O3T Cl3 O9T 111.9(2) . . ? O2T Cl3 O9T 115.1(2) . . ? O3T Cl3 O4T 104.7(2) . . ? O2T Cl3 O4T 106.0(2) . . ? O9T Cl3 O4T 106.0(2) . . ? C5 N2 C6 105.3(2) . . ? C5 N2 Fe1 115.86(18) . . ? C6 N2 Fe1 138.75(19) . . ? C5 N3 C7 106.5(2) . . ? C5 N3 C12 126.8(2) . . ? C7 N3 C12 126.7(2) . . ? C2 N1 C4 112.0(2) . . ? C2 N1 C14 111.9(2) . . ? C4 N1 C14 111.2(2) . . ? C2 N1 Fe1 102.98(17) . . ? C4 N1 Fe1 107.84(16) . . ? C14 N1 Fe1 110.48(16) . . ? C15 N4 C16 105.4(2) . . ? C15 N4 Fe1 115.42(18) . . ? C16 N4 Fe1 139.19(19) . . ? C15 N5 C17 106.3(2) . . ? C15 N5 C22 126.7(3) . . ? C17 N5 C22 126.5(2) . . ? C34 N6 C3 110.3(2) . . ? C34 N6 C24 112.2(2) . . ? C3 N6 C24 111.7(2) . . ? C34 N6 Fe2 108.30(18) . . ? C3 N6 Fe2 102.25(16) . . ? C24 N6 Fe2 111.64(18) . . ? C25 N7 C26 105.8(3) . . ? C25 N7 Fe2 115.6(2) . . ? C26 N7 Fe2 138.6(2) . . ? C25 N8 C27 107.1(3) . . ? C25 N8 C32 126.7(3) . . ? C27 N8 C32 126.2(3) . . ? C35 N9 C36 105.0(3) . . ? C35 N9 Fe2 114.6(2) . . ? C36 N9 Fe2 140.4(2) . . ? C35 N10 C37 106.9(2) . . ? C35 N10 C42 127.0(3) . . ? C37 N10 C42 126.1(3) . . ? O4 C51 H51A 109.5 . . ? O4 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? O4 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O1 C1 C3 109.6(2) . . ? O1 C1 C2 109.7(2) . . ? C3 C1 C2 108.3(2) . . ? O1 C1 H1A 109.7 . . ? C3 C1 H1A 109.7 . . ? C2 C1 H1A 109.7 . . ? N3 C12 C13 112.4(3) . . ? N3 C12 H12A 109.1 . . ? C13 C12 H12A 109.1 . . ? N3 C12 H12B 109.1 . . ? C13 C12 H12B 109.1 . . ? H12A C12 H12B 107.9 . . ? N2 C6 C7 108.9(2) . . ? N2 C6 C11 130.3(3) . . ? C7 C6 C11 120.8(3) . . ? C10 C11 C6 116.7(3) . . ? C10 C11 H11A 121.7 . . ? C6 C11 H11A 121.7 . . ? N3 C7 C6 106.0(2) . . ? N3 C7 C8 131.1(3) . . ? C6 C7 C8 122.8(3) . . ? C9 C8 C7 115.3(3) . . ? C9 C8 H8A 122.4 . . ? C7 C8 H8A 122.4 . . ? N2 C5 N3 113.2(2) . . ? N2 C5 C4 120.3(3) . . ? N3 C5 C4 126.5(3) . . ? C46 C45 C50 119.1(4) . . ? C46 C45 C44 121.0(4) . . ? C50 C45 C44 119.9(4) . . ? C11 C10 C9 122.0(3) . . ? C11 C10 H10C 119.0 . . ? C9 C10 H10C 119.0 . . ? C8 C9 C10 122.5(3) . . ? C8 C9 H9A 118.8 . . ? C10 C9 H9A 118.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C2T C1T H1TA 109.5 . . ? C2T C1T H1TB 109.5 . . ? H1TA C1T H1TB 109.5 . . ? C2T C1T H1TC 109.5 . . ? H1TA C1T H1TC 109.5 . . ? H1TB C1T H1TC 109.5 . . ? N5 C17 C18 130.9(3) . . ? N5 C17 C16 106.5(2) . . ? C18 C17 C16 122.6(3) . . ? N4 C15 N5 113.5(2) . . ? N4 C15 C14 123.6(2) . . ? N5 C15 C14 122.8(2) . . ? N4 C16 C21 131.7(3) . . ? N4 C16 C17 108.3(2) . . ? C21 C16 C17 120.0(3) . . ? C21 C20 C19 122.2(3) . . ? C21 C20 H20A 118.9 . . ? C19 C20 H20A 118.9 . . ? N5 C22 C23 110.4(3) . . ? N5 C22 H22A 109.6 . . ? C23 C22 H22A 109.6 . . ? N5 C22 H22B 109.6 . . ? C23 C22 H22B 109.6 . . ? H22A C22 H22B 108.1 . . ? O2 C44 O3 135.2(3) . . ? O2 C44 C45 111.1(3) . . ? O3 C44 C45 113.8(4) . . ? C20 C21 C16 117.0(3) . . ? C20 C21 H21A 121.5 . . ? C16 C21 H21A 121.5 . . ? C19 C18 C17 116.1(3) . . ? C19 C18 H18A 122.0 . . ? C17 C18 H18A 122.0 . . ? N1 C2 C1 108.0(2) . . ? N1 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? N1 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C18 C19 C20 122.1(3) . . ? C18 C19 H19A 118.9 . . ? C20 C19 H19A 118.9 . . ? N1T C2T C1T 178.4(5) . . ? N7 C25 N8 112.8(3) . . ? N7 C25 C24 122.9(3) . . ? N8 C25 C24 124.3(3) . . ? N7 C26 C31 131.1(3) . . ? N7 C26 C27 109.0(3) . . ? C31 C26 C27 119.9(3) . . ? C28 C27 N8 132.5(3) . . ? C28 C27 C26 122.2(3) . . ? N8 C27 C26 105.3(3) . . ? N6 C3 C1 111.4(2) . . ? N6 C3 H3A 109.4 . . ? C1 C3 H3A 109.4 . . ? N6 C3 H3B 109.4 . . ? C1 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C30 C31 C26 117.6(3) . . ? C30 C31 H31A 121.2 . . ? C26 C31 H31A 121.2 . . ? N8 C32 C33 113.5(3) . . ? N8 C32 H32A 108.9 . . ? C33 C32 H32A 108.9 . . ? N8 C32 H32B 108.9 . . ? C33 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? C31 C30 C29 121.7(3) . . ? C31 C30 H30A 119.2 . . ? C29 C30 H30A 119.2 . . ? C29 C28 C27 116.7(3) . . ? C29 C28 H28A 121.7 . . ? C27 C28 H28A 121.7 . . ? C28 C29 C30 121.8(3) . . ? C28 C29 H29A 119.1 . . ? C30 C29 H29A 119.1 . . ? C45 C46 C47 120.1(4) . . ? C45 C46 H46A 119.9 . . ? C47 C46 H46A 119.9 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C4T C3T C5T 106.1(5) . . ? C4T C3T H3TA 110.5 . . ? C5T C3T H3TA 110.5 . . ? C4T C3T H3TB 110.5 . . ? C5T C3T H3TB 110.5 . . ? H3TA C3T H3TB 108.7 . . ? N1 C4 C5 106.6(2) . . ? N1 C4 H4A 110.4 . . ? C5 C4 H4A 110.4 . . ? N1 C4 H4B 110.4 . . ? C5 C4 H4B 110.4 . . ? H4A C4 H4B 108.6 . . ? N9 C35 N10 113.1(3) . . ? N9 C35 C34 121.9(3) . . ? N10 C35 C34 124.9(3) . . ? C38 C37 N10 131.3(3) . . ? C38 C37 C36 123.1(3) . . ? N10 C37 C36 105.6(3) . . ? C41 C36 C37 119.9(3) . . ? C41 C36 N9 130.7(3) . . ? C37 C36 N9 109.4(3) . . ? N10 C42 C43 111.8(3) . . ? N10 C42 H42A 109.3 . . ? C43 C42 H42A 109.3 . . ? N10 C42 H42B 109.3 . . ? C43 C42 H42B 109.3 . . ? H42A C42 H42B 107.9 . . ? C39 C38 C37 115.8(3) . . ? C39 C38 H38A 122.1 . . ? C37 C38 H38A 122.1 . . ? C40 C41 C36 117.4(3) . . ? C40 C41 H41A 121.3 . . ? C36 C41 H41A 121.3 . . ? C41 C40 C39 121.5(3) . . ? C41 C40 H40A 119.2 . . ? C39 C40 H40A 119.2 . . ? C38 C39 C40 122.2(3) . . ? C38 C39 H39A 118.9 . . ? C40 C39 H39A 118.9 . . ? C48 C47 C46 119.9(4) . . ? C48 C47 H47A 120.0 . . ? C46 C47 H47A 120.0 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? O1T C4T C3T 106.1(5) . . ? O1T C4T H4TA 110.5 . . ? C3T C4T H4TA 110.5 . . ? O1T C4T H4TB 110.5 . . ? C3T C4T H4TB 110.5 . . ? H4TA C4T H4TB 108.7 . . ? N1 C14 C15 111.8(2) . . ? N1 C14 H14A 109.3 . . ? C15 C14 H14A 109.3 . . ? N1 C14 H14B 109.3 . . ? C15 C14 H14B 109.3 . . ? H14A C14 H14B 107.9 . . ? C47 C48 C49 120.6(4) . . ? C47 C48 H48A 119.7 . . ? C49 C48 H48A 119.7 . . ? C6T C5T C3T 102.8(5) . . ? C6T C5T H5TA 111.2 . . ? C3T C5T H5TA 111.2 . . ? C6T C5T H5TB 111.2 . . ? C3T C5T H5TB 111.2 . . ? H5TA C5T H5TB 109.1 . . ? N6 C24 C25 109.4(2) . . ? N6 C24 H24A 109.8 . . ? C25 C24 H24A 109.8 . . ? N6 C24 H24B 109.8 . . ? C25 C24 H24B 109.8 . . ? H24A C24 H24B 108.2 . . ? C50 C49 C48 119.6(5) . . ? C50 C49 H49A 120.2 . . ? C48 C49 H49A 120.2 . . ? O1T C6T C5T 109.2(4) . . ? O1T C6T H6TA 109.8 . . ? C5T C6T H6TA 109.8 . . ? O1T C6T H6TB 109.8 . . ? C5T C6T H6TB 109.8 . . ? H6TA C6T H6TB 108.3 . . ? N6 C34 C35 107.9(2) . . ? N6 C34 H34A 110.1 . . ? C35 C34 H34A 110.1 . . ? N6 C34 H34B 110.1 . . ? C35 C34 H34B 110.1 . . ? H34A C34 H34B 108.4 . . ? C49 C50 C45 120.6(4) . . ? C49 C50 H50A 119.7 . . ? C45 C50 H50A 119.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Fe1 O1 C1 175.93(18) . . . . ? N4 Fe1 O1 C1 83.07(19) . . . . ? N2 Fe1 O1 C1 4.2(3) . . . . ? N1 Fe1 O1 C1 5.67(18) . . . . ? Cl1 Fe1 O1 C1 -88.41(18) . . . . ? O2 Fe1 O1 Fe2 -2.01(15) . . . . ? N4 Fe1 O1 Fe2 -94.87(13) . . . . ? N2 Fe1 O1 Fe2 -173.79(14) . . . . ? N1 Fe1 O1 Fe2 -172.27(14) . . . . ? Cl1 Fe1 O1 Fe2 93.65(12) . . . . ? O3 Fe2 O1 C1 -167.28(18) . . . . ? N9 Fe2 O1 C1 91.99(17) . . . . ? N7 Fe2 O1 C1 -59.60(17) . . . . ? N6 Fe2 O1 C1 17.21(17) . . . . ? O3 Fe2 O1 Fe1 10.83(15) . . . . ? N9 Fe2 O1 Fe1 -89.91(13) . . . . ? N7 Fe2 O1 Fe1 118.51(13) . . . . ? N6 Fe2 O1 Fe1 -164.69(14) . . . . ? O1 Fe2 O3 C44 -22.2(3) . . . . ? N9 Fe2 O3 C44 76.9(3) . . . . ? N7 Fe2 O3 C44 -113.4(3) . . . . ? N6 Fe2 O3 C44 17.7(9) . . . . ? O1 Fe1 O2 C44 -4.8(3) . . . . ? N4 Fe1 O2 C44 88.5(3) . . . . ? N2 Fe1 O2 C44 171.3(2) . . . . ? N1 Fe1 O2 C44 98.7(5) . . . . ? Cl1 Fe1 O2 C44 -100.8(3) . . . . ? O1 Fe1 N2 C5 -14.6(3) . . . . ? O2 Fe1 N2 C5 173.6(2) . . . . ? N4 Fe1 N2 C5 -96.0(2) . . . . ? N1 Fe1 N2 C5 -16.10(19) . . . . ? Cl1 Fe1 N2 C5 79.9(2) . . . . ? O1 Fe1 N2 C6 162.7(2) . . . . ? O2 Fe1 N2 C6 -9.2(3) . . . . ? N4 Fe1 N2 C6 81.3(3) . . . . ? N1 Fe1 N2 C6 161.1(3) . . . . ? Cl1 Fe1 N2 C6 -102.9(3) . . . . ? O1 Fe1 N1 C2 -29.36(16) . . . . ? O2 Fe1 N1 C2 -135.1(5) . . . . ? N4 Fe1 N1 C2 -124.75(17) . . . . ? N2 Fe1 N1 C2 149.91(18) . . . . ? Cl1 Fe1 N1 C2 64.45(16) . . . . ? O1 Fe1 N1 C4 -147.97(18) . . . . ? O2 Fe1 N1 C4 106.3(5) . . . . ? N4 Fe1 N1 C4 116.64(18) . . . . ? N2 Fe1 N1 C4 31.30(17) . . . . ? Cl1 Fe1 N1 C4 -54.16(17) . . . . ? O1 Fe1 N1 C14 90.32(18) . . . . ? O2 Fe1 N1 C14 -15.5(6) . . . . ? N4 Fe1 N1 C14 -5.07(17) . . . . ? N2 Fe1 N1 C14 -90.40(18) . . . . ? Cl1 Fe1 N1 C14 -175.87(17) . . . . ? O1 Fe1 N4 C15 -71.8(2) . . . . ? O2 Fe1 N4 C15 -176.5(2) . . . . ? N2 Fe1 N4 C15 81.0(2) . . . . ? N1 Fe1 N4 C15 5.22(19) . . . . ? Cl1 Fe1 N4 C15 59.4(4) . . . . ? O1 Fe1 N4 C16 108.0(3) . . . . ? O2 Fe1 N4 C16 3.3(3) . . . . ? N2 Fe1 N4 C16 -99.2(3) . . . . ? N1 Fe1 N4 C16 -174.9(3) . . . . ? Cl1 Fe1 N4 C16 -120.7(3) . . . . ? O3 Fe2 N6 C34 88.0(8) . . . . ? O1 Fe2 N6 C34 128.32(19) . . . . ? N9 Fe2 N6 C34 27.56(18) . . . . ? N7 Fe2 N6 C34 -139.4(2) . . . . ? O3 Fe2 N6 C3 -28.4(8) . . . . ? O1 Fe2 N6 C3 11.86(17) . . . . ? N9 Fe2 N6 C3 -88.90(18) . . . . ? N7 Fe2 N6 C3 104.15(18) . . . . ? O3 Fe2 N6 C24 -148.0(7) . . . . ? O1 Fe2 N6 C24 -107.7(2) . . . . ? N9 Fe2 N6 C24 151.6(2) . . . . ? N7 Fe2 N6 C24 -15.38(19) . . . . ? O3 Fe2 N7 C25 -178.0(2) . . . . ? O1 Fe2 N7 C25 89.1(2) . . . . ? N9 Fe2 N7 C25 -19.0(3) . . . . ? N6 Fe2 N7 C25 7.3(2) . . . . ? O3 Fe2 N7 C26 3.0(3) . . . . ? O1 Fe2 N7 C26 -89.9(3) . . . . ? N9 Fe2 N7 C26 162.0(3) . . . . ? N6 Fe2 N7 C26 -171.7(3) . . . . ? O3 Fe2 N9 C35 171.4(2) . . . . ? O1 Fe2 N9 C35 -94.4(2) . . . . ? N7 Fe2 N9 C35 11.6(4) . . . . ? N6 Fe2 N9 C35 -14.8(2) . . . . ? O3 Fe2 N9 C36 -6.2(4) . . . . ? O1 Fe2 N9 C36 88.0(3) . . . . ? N7 Fe2 N9 C36 -166.0(3) . . . . ? N6 Fe2 N9 C36 167.6(4) . . . . ? Fe1 O1 C1 C3 138.15(19) . . . . ? Fe2 O1 C1 C3 -43.5(2) . . . . ? Fe1 O1 C1 C2 19.4(3) . . . . ? Fe2 O1 C1 C2 -162.29(18) . . . . ? C5 N3 C12 C13 -78.1(4) . . . . ? C7 N3 C12 C13 103.5(4) . . . . ? C5 N2 C6 C7 -0.3(3) . . . . ? Fe1 N2 C6 C7 -177.7(2) . . . . ? C5 N2 C6 C11 177.3(3) . . . . ? Fe1 N2 C6 C11 -0.1(5) . . . . ? N2 C6 C11 C10 -177.7(3) . . . . ? C7 C6 C11 C10 -0.4(4) . . . . ? C5 N3 C7 C6 -0.2(3) . . . . ? C12 N3 C7 C6 178.4(3) . . . . ? C5 N3 C7 C8 -177.5(3) . . . . ? C12 N3 C7 C8 1.1(5) . . . . ? N2 C6 C7 N3 0.3(3) . . . . ? C11 C6 C7 N3 -177.5(2) . . . . ? N2 C6 C7 C8 177.9(2) . . . . ? C11 C6 C7 C8 0.1(4) . . . . ? N3 C7 C8 C9 177.0(3) . . . . ? C6 C7 C8 C9 0.0(4) . . . . ? C6 N2 C5 N3 0.1(3) . . . . ? Fe1 N2 C5 N3 178.23(18) . . . . ? C6 N2 C5 C4 179.2(2) . . . . ? Fe1 N2 C5 C4 -2.7(3) . . . . ? C7 N3 C5 N2 0.1(3) . . . . ? C12 N3 C5 N2 -178.5(3) . . . . ? C7 N3 C5 C4 -179.0(3) . . . . ? C12 N3 C5 C4 2.4(5) . . . . ? C6 C11 C10 C9 0.6(4) . . . . ? C7 C8 C9 C10 0.2(4) . . . . ? C11 C10 C9 C8 -0.5(5) . . . . ? C15 N5 C17 C18 180.0(3) . . . . ? C22 N5 C17 C18 -7.6(5) . . . . ? C15 N5 C17 C16 0.4(3) . . . . ? C22 N5 C17 C16 172.8(3) . . . . ? C16 N4 C15 N5 -1.2(3) . . . . ? Fe1 N4 C15 N5 178.72(18) . . . . ? C16 N4 C15 C14 175.4(3) . . . . ? Fe1 N4 C15 C14 -4.7(4) . . . . ? C17 N5 C15 N4 0.5(3) . . . . ? C22 N5 C15 N4 -171.9(3) . . . . ? C17 N5 C15 C14 -176.1(3) . . . . ? C22 N5 C15 C14 11.5(4) . . . . ? C15 N4 C16 C21 -177.8(3) . . . . ? Fe1 N4 C16 C21 2.3(5) . . . . ? C15 N4 C16 C17 1.4(3) . . . . ? Fe1 N4 C16 C17 -178.5(2) . . . . ? N5 C17 C16 N4 -1.1(3) . . . . ? C18 C17 C16 N4 179.3(3) . . . . ? N5 C17 C16 C21 178.2(3) . . . . ? C18 C17 C16 C21 -1.4(4) . . . . ? C15 N5 C22 C23 86.7(4) . . . . ? C17 N5 C22 C23 -84.2(4) . . . . ? Fe1 O2 C44 O3 -4.5(6) . . . . ? Fe1 O2 C44 C45 176.6(2) . . . . ? Fe2 O3 C44 O2 22.9(6) . . . . ? Fe2 O3 C44 C45 -158.2(3) . . . . ? C46 C45 C44 O2 15.9(5) . . . . ? C50 C45 C44 O2 -161.4(4) . . . . ? C46 C45 C44 O3 -163.3(4) . . . . ? C50 C45 C44 O3 19.4(5) . . . . ? C19 C20 C21 C16 0.7(5) . . . . ? N4 C16 C21 C20 179.5(3) . . . . ? C17 C16 C21 C20 0.4(4) . . . . ? N5 C17 C18 C19 -178.2(3) . . . . ? C16 C17 C18 C19 1.3(5) . . . . ? C4 N1 C2 C1 162.4(2) . . . . ? C14 N1 C2 C1 -71.9(3) . . . . ? Fe1 N1 C2 C1 46.7(2) . . . . ? O1 C1 C2 N1 -45.7(3) . . . . ? C3 C1 C2 N1 -165.3(2) . . . . ? C17 C18 C19 C20 -0.2(5) . . . . ? C21 C20 C19 C18 -0.8(5) . . . . ? C26 N7 C25 N8 -0.2(4) . . . . ? Fe2 N7 C25 N8 -179.5(2) . . . . ? C26 N7 C25 C24 -178.4(3) . . . . ? Fe2 N7 C25 C24 2.3(4) . . . . ? C27 N8 C25 N7 -0.1(4) . . . . ? C32 N8 C25 N7 -179.0(3) . . . . ? C27 N8 C25 C24 178.1(3) . . . . ? C32 N8 C25 C24 -0.8(5) . . . . ? C25 N7 C26 C31 -178.1(3) . . . . ? Fe2 N7 C26 C31 1.0(6) . . . . ? C25 N7 C26 C27 0.4(3) . . . . ? Fe2 N7 C26 C27 179.5(2) . . . . ? C25 N8 C27 C28 -178.9(3) . . . . ? C32 N8 C27 C28 -0.1(6) . . . . ? C25 N8 C27 C26 0.4(3) . . . . ? C32 N8 C27 C26 179.3(3) . . . . ? N7 C26 C27 C28 178.9(3) . . . . ? C31 C26 C27 C28 -2.3(5) . . . . ? N7 C26 C27 N8 -0.5(3) . . . . ? C31 C26 C27 N8 178.2(3) . . . . ? C34 N6 C3 C1 -153.1(2) . . . . ? C24 N6 C3 C1 81.4(3) . . . . ? Fe2 N6 C3 C1 -38.1(3) . . . . ? O1 C1 C3 N6 57.3(3) . . . . ? C2 C1 C3 N6 176.9(2) . . . . ? N7 C26 C31 C30 -179.2(3) . . . . ? C27 C26 C31 C30 2.4(5) . . . . ? C25 N8 C32 C33 80.6(4) . . . . ? C27 N8 C32 C33 -98.1(4) . . . . ? C26 C31 C30 C29 -0.6(5) . . . . ? N8 C27 C28 C29 179.6(3) . . . . ? C26 C27 C28 C29 0.3(5) . . . . ? C27 C28 C29 C30 1.5(5) . . . . ? C31 C30 C29 C28 -1.5(6) . . . . ? C50 C45 C46 C47 -0.5(7) . . . . ? C44 C45 C46 C47 -177.9(4) . . . . ? C2 N1 C4 C5 -152.7(2) . . . . ? C14 N1 C4 C5 81.2(3) . . . . ? Fe1 N1 C4 C5 -40.1(2) . . . . ? N2 C5 C4 N1 30.4(4) . . . . ? N3 C5 C4 N1 -150.6(3) . . . . ? C36 N9 C35 N10 -0.2(4) . . . . ? Fe2 N9 C35 N10 -178.6(2) . . . . ? C36 N9 C35 C34 177.3(3) . . . . ? Fe2 N9 C35 C34 -1.1(4) . . . . ? C37 N10 C35 N9 0.8(4) . . . . ? C42 N10 C35 N9 178.2(3) . . . . ? C37 N10 C35 C34 -176.6(3) . . . . ? C42 N10 C35 C34 0.8(5) . . . . ? C35 N10 C37 C38 179.1(4) . . . . ? C42 N10 C37 C38 1.7(6) . . . . ? C35 N10 C37 C36 -1.1(4) . . . . ? C42 N10 C37 C36 -178.5(3) . . . . ? C38 C37 C36 C41 -1.4(6) . . . . ? N10 C37 C36 C41 178.8(3) . . . . ? C38 C37 C36 N9 -179.2(3) . . . . ? N10 C37 C36 N9 1.0(4) . . . . ? C35 N9 C36 C41 -178.0(4) . . . . ? Fe2 N9 C36 C41 -0.2(6) . . . . ? C35 N9 C36 C37 -0.5(4) . . . . ? Fe2 N9 C36 C37 177.2(3) . . . . ? C35 N10 C42 C43 -87.9(4) . . . . ? C37 N10 C42 C43 89.1(4) . . . . ? N10 C37 C38 C39 -178.7(4) . . . . ? C36 C37 C38 C39 1.5(6) . . . . ? C37 C36 C41 C40 0.0(5) . . . . ? N9 C36 C41 C40 177.2(3) . . . . ? C36 C41 C40 C39 1.2(6) . . . . ? C37 C38 C39 C40 -0.3(6) . . . . ? C41 C40 C39 C38 -1.0(7) . . . . ? C45 C46 C47 C48 0.8(7) . . . . ? C6T O1T C4T C3T 33.4(7) . . . . ? C5T C3T C4T O1T -26.0(8) . . . . ? C2 N1 C14 C15 118.4(3) . . . . ? C4 N1 C14 C15 -115.4(3) . . . . ? Fe1 N1 C14 C15 4.3(3) . . . . ? N4 C15 C14 N1 -0.1(4) . . . . ? N5 C15 C14 N1 176.2(2) . . . . ? C46 C47 C48 C49 -0.7(8) . . . . ? C4T C3T C5T C6T 8.8(8) . . . . ? C34 N6 C24 C25 141.7(3) . . . . ? C3 N6 C24 C25 -93.8(3) . . . . ? Fe2 N6 C24 C25 20.0(3) . . . . ? N7 C25 C24 N6 -15.7(4) . . . . ? N8 C25 C24 N6 166.3(3) . . . . ? C47 C48 C49 C50 0.4(9) . . . . ? C4T O1T C6T C5T -28.1(7) . . . . ? C3T C5T C6T O1T 11.7(7) . . . . ? C3 N6 C34 C35 76.7(3) . . . . ? C24 N6 C34 C35 -158.1(3) . . . . ? Fe2 N6 C34 C35 -34.5(3) . . . . ? N9 C35 C34 N6 25.6(4) . . . . ? N10 C35 C34 N6 -157.2(3) . . . . ? C48 C49 C50 C45 -0.1(8) . . . . ? C46 C45 C50 C49 0.2(7) . . . . ? C44 C45 C50 C49 177.6(5) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.074 _refine_diff_density_min -0.650 _refine_diff_density_rms 0.074 _publ_contact_author_name 'Prof. Lawrence. Que, Jr and Prof. Eckard Munck' _publ_contact_author_address 'the same as put in for _publ_author_address' _publ_contact_author_email 'larryque@umn.edu, emunck@cmu.edu' _publ_requested_journal 'Inorganic Chemistry' _publ_section_title 'Synthesis and Structural, EPR and Mössbauer Characterizations of a (µ-Alkoxo)(µ-Carboxylato)Diiron(II,III) Model Complex for the Mixed-valent Diiron Active Site of Myo-Inositol Oxygenase' _publ_author_name 'Feifei Li, Mrinmoy Chakrabarti, Yanhong Dong, Karl Kauffmann, Emile L. Bominaar2 Eckard Münck2, and Lawrence Que Jr' _publ_author_address '(1) Department of Chemistry and Center for Metals in Biocatalysis, University of Minnesota, Minneapolis, MN 55455; (2) Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA 15213' _publ_section_abstract 'please refer to the paper' # start Validation Reply Form _vrf_PLAT602_Li2 ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! RESPONSE: Attempts to model the solvent molecules in the vicinity of the coordinated methanol molecule (consisting essentially of O4 and C51) resulted in a fractional molecular formula and an unsatisfactory short inter-molecular H???H distance between a hydrogen atom attached to C51 and a hydrogen atom from a THF molecule. PLATON (Spek, A. L., PLATON. A multipurpose crystallographic tool. Utrecht University: Utrecht, The Netherlands, 2002.) located a region of disordered solvent equal to 567.9 Å3, or 16.3% of the total unit cell volume with an electron count per cell of 125. Final calculations were done after processing the data with the SQUEEZE function of PLATON. ; # end Validation Reply Form #===END