# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1223 data_fecoics _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H21 Co Fe O5' _chemical_formula_weight 480.17 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' 'O' 'O' 0.0106 0.0060 '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' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.251(5) _cell_length_b 17.276(6) _cell_length_c 18.083(7) _cell_angle_alpha 90.00 _cell_angle_beta 91.56(3) _cell_angle_gamma 90.00 _cell_volume 3826(3) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1968 _exptl_absorpt_coefficient_mu 1.658 _exptl_absorpt_correction_type Psi-scan _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6933 _diffrn_reflns_av_R_equivalents 0.0611 _diffrn_reflns_av_sigmaI/netI 0.1121 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6710 _reflns_number_gt 3306 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0631P)^2^+5.1123P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6710 _refine_ls_number_parameters 454 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1495 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.1408 _refine_ls_wR_factor_gt 0.1056 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.948 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.002 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 Co1 Co 0.22258(7) 0.17871(5) 0.32263(4) 0.0297(2) Uani 1 1 d . . . C1 C 0.2942(5) 0.1464(3) 0.4195(3) 0.063(3) Uani 1 1 d G . . H1 H 0.3457 0.1073 0.4261 0.076 Uiso 1 1 calc R . . C2 C 0.1791(6) 0.1374(3) 0.4214(3) 0.067(3) Uani 1 1 d G . . H2 H 0.1419 0.0913 0.4295 0.080 Uiso 1 1 calc R . . C3 C 0.1306(4) 0.2110(4) 0.4089(3) 0.056(2) Uani 1 1 d G . . H3 H 0.0562 0.2217 0.4073 0.067 Uiso 1 1 calc R . . C4 C 0.2158(5) 0.2656(2) 0.3993(3) 0.048(2) Uani 1 1 d G . . H4 H 0.2069 0.3182 0.3902 0.057 Uiso 1 1 calc R . . C5 C 0.3169(4) 0.2256(4) 0.4058(3) 0.051(2) Uani 1 1 d G . . H5 H 0.3858 0.2475 0.4019 0.061 Uiso 1 1 calc R . . C6 C 0.1424(5) 0.2042(5) 0.2266(3) 0.068(3) Uani 1 1 d G . . H6 H 0.0834 0.2376 0.2201 0.081 Uiso 1 1 calc R . . C7 C 0.1364(8) 0.1237(5) 0.2418(3) 0.109(5) Uani 1 1 d G . . H7 H 0.0728 0.0951 0.2471 0.130 Uiso 1 1 calc R . . C8 C 0.2447(10) 0.0946(4) 0.2477(3) 0.119(6) Uani 1 1 d G . . H8 H 0.2644 0.0435 0.2574 0.143 Uiso 1 1 calc R . . C9 C 0.3176(5) 0.1571(7) 0.2361(3) 0.098(5) Uani 1 1 d G . . H9 H 0.3934 0.1541 0.2368 0.117 Uiso 1 1 calc R . . C10 C 0.2544(6) 0.2248(4) 0.2230(3) 0.064(3) Uani 1 1 d G . . H10 H 0.2815 0.2741 0.2138 0.077 Uiso 1 1 calc R . . Co2 Co 0.22511(7) 0.69119(5) 0.80376(4) 0.0285(2) Uani 1 1 d . . . C11 C 0.2645(5) 0.7480(3) 0.8986(3) 0.050(2) Uani 1 1 d G . . H11 H 0.2828 0.8000 0.9037 0.060 Uiso 1 1 calc R . . C12 C 0.1578(4) 0.7163(3) 0.9024(3) 0.051(2) Uani 1 1 d G . . H12 H 0.0940 0.7439 0.9104 0.062 Uiso 1 1 calc R . . C13 C 0.1656(5) 0.6350(3) 0.8918(3) 0.053(2) Uani 1 1 d G . . H13 H 0.1079 0.6001 0.8916 0.064 Uiso 1 1 calc R . . C14 C 0.2771(6) 0.6165(3) 0.8815(3) 0.065(3) Uani 1 1 d G . . H14 H 0.3052 0.5673 0.8733 0.078 Uiso 1 1 calc R . . C15 C 0.3382(3) 0.6863(4) 0.8857(3) 0.064(3) Uani 1 1 d G . . H15 H 0.4133 0.6909 0.8809 0.076 Uiso 1 1 calc R . . C16 C 0.1166(4) 0.6799(4) 0.7180(3) 0.057(2) Uani 1 1 d G . . H16 H 0.0462 0.6599 0.7199 0.068 Uiso 1 1 calc R . . C17 C 0.1465(5) 0.7587(3) 0.7276(3) 0.051(2) Uani 1 1 d G . . H17 H 0.0992 0.7995 0.7369 0.062 Uiso 1 1 calc R . . C18 C 0.2614(5) 0.7645(3) 0.7205(3) 0.058(2) Uani 1 1 d G . . H18 H 0.3025 0.8096 0.7243 0.070 Uiso 1 1 calc R . . C19 C 0.3024(4) 0.6892(4) 0.7065(3) 0.064(3) Uani 1 1 d G . . H19 H 0.3752 0.6764 0.6995 0.077 Uiso 1 1 calc R . . C20 C 0.2130(6) 0.6369(3) 0.7049(3) 0.062(3) Uani 1 1 d G . . H20 H 0.2168 0.5838 0.6968 0.074 Uiso 1 1 calc R . . Fe1 Fe 0.0000 0.5000 0.5000 0.0236(3) Uani 1 2 d S . . C21 C -0.0133(3) 0.5725(3) 0.41097(18) 0.0260(14) Uani 1 1 d G . . C22 C -0.0521(3) 0.6091(3) 0.4755(2) 0.0332(16) Uani 1 1 d G . . H22 H -0.1223 0.6283 0.4816 0.040 Uiso 1 1 calc R . . C23 C 0.0348(4) 0.6114(3) 0.52894(18) 0.0374(17) Uani 1 1 d G . . H23 H 0.0317 0.6322 0.5763 0.045 Uiso 1 1 calc R . . C24 C 0.1275(3) 0.5761(3) 0.4975(2) 0.0397(18) Uani 1 1 d G . . H24 H 0.1956 0.5699 0.5206 0.048 Uiso 1 1 calc R . . C25 C 0.0978(3) 0.5522(3) 0.4246(2) 0.0324(16) Uani 1 1 d G . . H25 H 0.1431 0.5274 0.3916 0.039 Uiso 1 1 calc R . . C26 C -0.0818(6) 0.5545(4) 0.3428(4) 0.0321(16) Uani 1 1 d . . . O1 O -0.1791(4) 0.5740(3) 0.3427(3) 0.0469(13) Uani 1 1 d . . . O2 O -0.0339(4) 0.5215(3) 0.2903(2) 0.0398(12) Uani 1 1 d . . . Fe2 Fe 0.24026(8) 0.37323(5) 0.00578(5) 0.0271(2) Uani 1 1 d . . . C27 C 0.3908(4) 0.3842(2) 0.05373(17) 0.0293(15) Uani 1 1 d G . . C28 C 0.3853(4) 0.4263(2) -0.0137(2) 0.0335(16) Uani 1 1 d G . . H28 H 0.3970 0.4791 -0.0191 0.040 Uiso 1 1 calc R . . C29 C 0.3588(4) 0.3734(3) -0.07163(16) 0.0379(17) Uani 1 1 d G . . H29 H 0.3501 0.3856 -0.1215 0.045 Uiso 1 1 calc R . . C30 C 0.3479(4) 0.2987(2) -0.0400(2) 0.0365(17) Uani 1 1 d G . . H30 H 0.3308 0.2534 -0.0655 0.044 Uiso 1 1 calc R . . C31 C 0.3677(4) 0.3054(2) 0.0375(2) 0.0327(15) Uani 1 1 d G . . H31 H 0.3658 0.2651 0.0717 0.039 Uiso 1 1 calc R . . C32 C 0.4152(6) 0.4187(4) 0.1279(4) 0.0344(16) Uani 1 1 d . . . O3 O 0.4391(5) 0.4866(3) 0.1343(3) 0.0634(17) Uani 1 1 d . . . O4 O 0.4121(4) 0.3696(3) 0.1823(2) 0.0429(13) Uani 1 1 d . . . H100 H 0.4541 0.4000 0.2315 0.050 Uiso 1 1 d . . . C33 C 0.0943(4) 0.3932(3) -0.04715(17) 0.0319(16) Uani 1 1 d G . . C34 C 0.1190(4) 0.4549(2) 0.0024(2) 0.0394(18) Uani 1 1 d G . . H34 H 0.1265 0.5068 -0.0103 0.047 Uiso 1 1 calc R . . C35 C 0.1303(4) 0.4236(3) 0.07480(19) 0.056(2) Uani 1 1 d G . . H35 H 0.1464 0.4512 0.1178 0.067 Uiso 1 1 calc R . . C36 C 0.1125(4) 0.3425(3) 0.0700(2) 0.062(3) Uani 1 1 d G . . H36 H 0.1150 0.3077 0.1093 0.074 Uiso 1 1 calc R . . C37 C 0.0902(4) 0.3237(2) -0.0054(3) 0.0439(19) Uani 1 1 d G . . H37 H 0.0756 0.2746 -0.0241 0.053 Uiso 1 1 calc R . . C38 C 0.0747(5) 0.3981(4) -0.1281(3) 0.0281(15) Uani 1 1 d . . . O5 O 0.0970(4) 0.4664(3) -0.1570(2) 0.0420(12) Uani 1 1 d . . . O6 O 0.0392(4) 0.3436(3) -0.1635(2) 0.0418(12) Uani 1 1 d . . . Fe3 Fe 0.0000 0.0000 0.0000 0.0293(3) Uani 1 2 d S . . C39 C 0.0519(4) -0.0884(3) 0.06638(18) 0.0310(16) Uani 1 1 d G . . C40 C -0.0580(3) -0.1011(3) 0.0424(2) 0.0373(17) Uani 1 1 d G . . H40 H -0.1176 -0.1064 0.0728 0.045 Uiso 1 1 calc R . . C41 C -0.0609(4) -0.1043(3) -0.0361(2) 0.046(2) Uani 1 1 d G . . H41 H -0.1227 -0.1121 -0.0661 0.055 Uiso 1 1 calc R . . C42 C 0.0472(5) -0.0936(3) -0.06063(18) 0.052(2) Uani 1 1 d G . . H42 H 0.0685 -0.0931 -0.1096 0.063 Uiso 1 1 calc R . . C43 C 0.1169(3) -0.0837(3) 0.0027(3) 0.0433(19) Uani 1 1 d G . . H43 H 0.1919 -0.0756 0.0025 0.052 Uiso 1 1 calc R . . C44 C 0.0933(6) -0.0791(3) 0.1446(4) 0.0318(16) Uani 1 1 d . . . O7 O 0.0215(4) -0.0830(3) 0.1942(2) 0.0481(14) Uani 1 1 d . . . O8 O 0.1923(4) -0.0692(3) 0.1559(3) 0.0499(14) Uani 1 1 d . . . O9 O 0.3795(4) 0.9054(3) 0.2382(3) 0.0611(16) Uani 1 1 d . . . H101 H 0.4294 0.9400 0.2360 0.050 Uiso 1 1 d . . . H102 H 0.3154 0.9200 0.2207 0.050 Uiso 1 1 d . . . O10 O 0.8710(5) 0.0530(4) 0.2463(3) 0.0683(17) Uani 1 1 d . . . H103 H 0.8034 0.0600 0.2201 0.050 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0335(5) 0.0296(5) 0.0259(4) -0.0017(4) 0.0001(4) 0.0012(4) C1 0.099(8) 0.061(6) 0.029(4) 0.007(4) -0.003(4) 0.036(6) C2 0.117(9) 0.054(6) 0.030(4) -0.006(4) 0.023(5) -0.037(6) C3 0.041(5) 0.084(7) 0.044(5) -0.021(4) 0.013(4) 0.001(5) C4 0.071(6) 0.037(4) 0.035(4) -0.014(3) 0.008(4) -0.002(4) C5 0.052(5) 0.068(6) 0.033(4) -0.013(4) -0.007(4) -0.009(5) C6 0.051(6) 0.120(9) 0.032(4) 0.017(5) -0.002(4) 0.027(6) C7 0.189(15) 0.098(9) 0.037(5) -0.006(6) -0.020(7) -0.093(10) C8 0.254(18) 0.074(8) 0.030(5) -0.016(5) 0.005(9) 0.078(10) C9 0.052(6) 0.219(15) 0.022(4) -0.017(7) 0.006(4) 0.055(8) C10 0.096(8) 0.072(6) 0.024(4) 0.004(4) 0.012(4) -0.031(6) Co2 0.0319(5) 0.0288(5) 0.0246(4) -0.0001(4) -0.0003(4) -0.0023(4) C11 0.062(6) 0.055(5) 0.032(4) -0.010(4) -0.011(4) -0.021(5) C12 0.060(6) 0.061(5) 0.034(4) -0.001(4) 0.013(4) -0.012(4) C13 0.078(7) 0.046(5) 0.036(4) 0.008(4) 0.009(4) -0.011(5) C14 0.114(8) 0.049(6) 0.031(4) 0.010(4) -0.010(5) 0.035(6) C15 0.039(5) 0.111(8) 0.041(4) 0.009(5) -0.013(4) 0.004(6) C16 0.058(6) 0.079(7) 0.034(4) 0.007(4) -0.008(4) -0.015(5) C17 0.054(5) 0.056(5) 0.044(4) 0.020(4) 0.009(4) 0.019(4) C18 0.068(6) 0.071(6) 0.037(4) 0.016(4) 0.003(4) -0.019(5) C19 0.063(6) 0.105(8) 0.024(4) 0.009(5) 0.023(4) 0.017(6) C20 0.109(8) 0.052(5) 0.023(4) -0.011(4) -0.006(4) 0.021(6) Fe1 0.0270(7) 0.0235(7) 0.0200(6) 0.0000(5) -0.0034(5) -0.0008(6) C21 0.026(4) 0.027(3) 0.025(3) 0.005(3) -0.001(3) -0.003(3) C22 0.043(4) 0.024(4) 0.032(4) 0.002(3) -0.005(3) 0.008(3) C23 0.055(5) 0.024(4) 0.032(4) -0.003(3) -0.009(3) -0.003(3) C24 0.036(4) 0.038(4) 0.045(4) 0.006(3) -0.012(3) -0.014(3) C25 0.028(4) 0.039(4) 0.030(3) 0.010(3) 0.001(3) -0.006(3) C26 0.041(4) 0.021(3) 0.033(4) 0.008(3) -0.008(3) 0.002(3) O1 0.040(3) 0.059(4) 0.041(3) -0.003(3) -0.013(2) 0.012(3) O2 0.048(3) 0.049(3) 0.023(2) -0.004(2) -0.006(2) 0.010(2) Fe2 0.0237(5) 0.0335(5) 0.0237(4) 0.0032(4) -0.0026(4) 0.0025(5) C27 0.020(3) 0.032(4) 0.035(4) 0.002(3) -0.005(3) 0.004(3) C28 0.028(4) 0.038(4) 0.034(4) 0.006(3) -0.002(3) -0.008(3) C29 0.031(4) 0.059(5) 0.024(3) -0.006(3) 0.001(3) 0.006(4) C30 0.035(4) 0.041(4) 0.033(4) -0.013(3) -0.010(3) 0.010(3) C31 0.027(4) 0.033(4) 0.038(4) 0.001(3) -0.004(3) 0.007(3) C32 0.036(4) 0.035(4) 0.032(4) -0.004(3) -0.003(3) 0.001(3) O3 0.115(5) 0.035(3) 0.040(3) -0.004(2) -0.007(3) -0.015(3) O4 0.065(4) 0.035(3) 0.028(2) -0.001(2) -0.011(2) -0.006(3) C33 0.018(3) 0.046(4) 0.032(4) 0.009(3) -0.004(3) 0.001(3) C34 0.046(5) 0.050(5) 0.023(3) -0.004(3) -0.004(3) 0.021(4) C35 0.034(5) 0.102(7) 0.031(4) 0.005(4) 0.003(3) 0.025(5) C36 0.027(4) 0.112(8) 0.047(5) 0.040(5) 0.000(3) 0.002(5) C37 0.026(4) 0.049(5) 0.056(5) 0.027(4) -0.011(3) -0.012(3) C38 0.020(3) 0.037(4) 0.028(3) -0.005(3) -0.007(3) 0.003(3) O5 0.060(4) 0.034(3) 0.032(3) -0.001(2) -0.011(2) 0.000(2) O6 0.041(3) 0.044(3) 0.040(3) -0.005(2) -0.007(2) -0.003(2) Fe3 0.0401(9) 0.0268(7) 0.0211(6) 0.0045(6) 0.0017(6) 0.0089(6) C39 0.041(4) 0.023(3) 0.030(3) 0.008(3) 0.006(3) 0.006(3) C40 0.053(5) 0.027(4) 0.032(4) 0.002(3) -0.007(3) -0.005(3) C41 0.070(6) 0.035(4) 0.031(4) 0.001(3) -0.020(4) 0.001(4) C42 0.098(7) 0.033(4) 0.026(4) -0.001(3) 0.005(4) 0.032(4) C43 0.049(5) 0.033(4) 0.049(5) 0.006(3) 0.008(4) 0.020(4) C44 0.041(5) 0.014(3) 0.039(4) 0.001(3) -0.016(3) 0.001(3) O7 0.044(3) 0.078(4) 0.021(2) 0.009(2) -0.007(2) -0.007(3) O8 0.031(3) 0.059(4) 0.059(3) -0.001(3) -0.013(2) -0.001(3) O9 0.038(3) 0.060(4) 0.084(4) 0.016(3) -0.019(3) -0.007(3) O10 0.056(4) 0.093(5) 0.055(3) -0.003(3) -0.012(3) 0.019(4) _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 Co1 C10 2.017(5) . ? Co1 C9 2.011(5) . ? Co1 C2 2.009(5) . ? Co1 C6 2.020(5) . ? Co1 C8 2.011(5) . ? Co1 C7 2.016(6) . ? Co1 C3 2.027(5) . ? Co1 C1 2.017(5) . ? Co1 C4 2.046(5) . ? Co1 C5 2.039(5) . ? C1 C2 1.4200 . ? C1 C5 1.4200 . ? C1 H1 0.9300 . ? C2 C3 1.4200 . ? C2 H2 0.9300 . ? C3 C4 1.4200 . ? C3 H3 0.9300 . ? C4 C5 1.4200 . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.4200 . ? C6 C10 1.4200 . ? C6 H6 0.9300 . ? C7 C8 1.4200 . ? C7 H7 0.9300 . ? C8 C9 1.4200 . ? C8 H8 0.9300 . ? C9 C10 1.4200 . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? Co2 C14 1.999(5) . ? Co2 C15 2.002(5) . ? Co2 C13 2.017(5) . ? Co2 C18 2.026(5) . ? Co2 C19 2.021(5) . ? Co2 C11 2.023(5) . ? Co2 C17 2.029(5) . ? Co2 C20 2.020(5) . ? Co2 C16 2.025(5) . ? Co2 C12 2.032(5) . ? C11 C12 1.4200 . ? C11 C15 1.4200 . ? C11 H11 0.9300 . ? C12 C13 1.4200 . ? C12 H12 0.9300 . ? C13 C14 1.4200 . ? C13 H13 0.9300 . ? C14 C15 1.4200 . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C16 C17 1.4200 . ? C16 C20 1.4200 . ? C16 H16 0.9300 . ? C17 C18 1.4200 . ? C17 H17 0.9300 . ? C18 C19 1.4200 . ? C18 H18 0.9300 . ? C19 C20 1.4200 . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? Fe1 C22 2.036(4) . ? Fe1 C22 2.036(4) 3_566 ? Fe1 C21 2.043(4) 3_566 ? Fe1 C21 2.043(4) . ? Fe1 C23 2.036(4) 3_566 ? Fe1 C23 2.036(4) . ? Fe1 C25 2.048(4) . ? Fe1 C25 2.048(4) 3_566 ? Fe1 C24 2.043(4) . ? Fe1 C24 2.043(4) 3_566 ? C21 C22 1.4200 . ? C21 C25 1.4200 . ? C21 C26 1.506(7) . ? C22 C23 1.4200 . ? C22 H22 0.9300 . ? C23 C24 1.4200 . ? C23 H23 0.9300 . ? C24 C25 1.4200 . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 O1 1.238(8) . ? C26 O2 1.265(7) . ? Fe2 C31 2.023(4) . ? Fe2 C27 2.025(4) . ? Fe2 C33 2.035(4) . ? Fe2 C37 2.032(5) . ? Fe2 C30 2.034(4) . ? Fe2 C28 2.038(4) . ? Fe2 C34 2.049(5) . ? Fe2 C29 2.044(4) . ? Fe2 C36 2.044(5) . ? Fe2 C35 2.055(5) . ? C27 C28 1.4200 . ? C27 C31 1.4200 . ? C27 C32 1.491(7) . ? C28 C29 1.4200 . ? C28 H28 0.9300 . ? C29 C30 1.4200 . ? C29 H29 0.9300 . ? C30 C31 1.4200 . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 O3 1.214(8) . ? C32 O4 1.300(8) . ? O4 H100 1.1432 . ? C33 C34 1.4200 . ? C33 C37 1.4200 . ? C33 C38 1.480(7) . ? C34 C35 1.4200 . ? C34 H34 0.9300 . ? C35 C36 1.4200 . ? C35 H35 0.9300 . ? C36 C37 1.4200 . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 O6 1.212(7) . ? C38 O5 1.320(8) . ? Fe3 C39 2.033(4) 3 ? Fe3 C39 2.033(4) . ? Fe3 C43 2.035(4) . ? Fe3 C43 2.035(4) 3 ? Fe3 C40 2.043(4) 3 ? Fe3 C40 2.043(4) . ? Fe3 C42 2.045(4) . ? Fe3 C42 2.045(4) 3 ? Fe3 C41 2.051(5) . ? Fe3 C41 2.051(5) 3 ? C39 C40 1.4200 . ? C39 C43 1.4200 . ? C39 C44 1.498(7) . ? C40 C41 1.4200 . ? C40 H40 0.9300 . ? C41 C42 1.4200 . ? C41 H41 0.9300 . ? C42 C43 1.4200 . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 O8 1.237(8) . ? C44 O7 1.275(8) . ? O9 H101 0.8566 . ? O9 H102 0.8750 . ? O10 H103 0.9502 . ? 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 C10 Co1 C9 41.28(10) . . ? C10 Co1 C2 175.3(3) . . ? C9 Co1 C2 143.0(3) . . ? C10 Co1 C6 41.18(10) . . ? C9 Co1 C6 69.49(11) . . ? C2 Co1 C6 135.0(3) . . ? C10 Co1 C8 69.56(11) . . ? C9 Co1 C8 41.35(10) . . ? C2 Co1 C8 112.7(3) . . ? C6 Co1 C8 69.50(12) . . ? C10 Co1 C7 69.45(12) . . ? C9 Co1 C7 69.57(12) . . ? C2 Co1 C7 109.3(2) . . ? C6 Co1 C7 41.19(10) . . ? C8 Co1 C7 41.29(10) . . ? C10 Co1 C3 134.7(3) . . ? C9 Co1 C3 174.7(4) . . ? C2 Co1 C3 41.19(9) . . ? C6 Co1 C3 109.5(2) . . ? C8 Co1 C3 143.7(4) . . ? C7 Co1 C3 113.4(3) . . ? C10 Co1 C1 142.7(3) . . ? C9 Co1 C1 112.2(2) . . ? C2 Co1 C1 41.30(9) . . ? C6 Co1 C1 175.5(3) . . ? C8 Co1 C1 108.8(2) . . ? C7 Co1 C1 134.9(3) . . ? C3 Co1 C1 69.24(11) . . ? C10 Co1 C4 109.1(2) . . ? C9 Co1 C4 134.3(4) . . ? C2 Co1 C4 69.02(10) . . ? C6 Co1 C4 113.2(3) . . ? C8 Co1 C4 174.6(4) . . ? C7 Co1 C4 143.7(4) . . ? C3 Co1 C4 40.80(8) . . ? C1 Co1 C4 68.87(11) . . ? C10 Co1 C5 112.5(2) . . ? C9 Co1 C5 108.7(3) . . ? C2 Co1 C5 69.14(11) . . ? C6 Co1 C5 143.1(3) . . ? C8 Co1 C5 134.5(4) . . ? C7 Co1 C5 175.1(4) . . ? C3 Co1 C5 68.80(11) . . ? C1 Co1 C5 40.98(9) . . ? C4 Co1 C5 40.68(8) . . ? C2 C1 C5 108.0 . . ? C2 C1 Co1 69.06(19) . . ? C5 C1 Co1 70.36(18) . . ? C2 C1 H1 126.0 . . ? C5 C1 H1 126.0 . . ? Co1 C1 H1 126.1 . . ? C1 C2 C3 108.0 . . ? C1 C2 Co1 69.64(19) . . ? C3 C2 Co1 70.08(19) . . ? C1 C2 H2 126.0 . . ? C3 C2 H2 126.0 . . ? Co1 C2 H2 125.9 . . ? C2 C3 C4 108.0 . . ? C2 C3 Co1 68.73(19) . . ? C4 C3 Co1 70.30(18) . . ? C2 C3 H3 126.0 . . ? C4 C3 H3 126.0 . . ? Co1 C3 H3 126.5 . . ? C3 C4 C5 108.0 . . ? C3 C4 Co1 68.90(18) . . ? C5 C4 Co1 69.42(19) . . ? C3 C4 H4 126.0 . . ? C5 C4 H4 126.0 . . ? Co1 C4 H4 127.2 . . ? C4 C5 C1 108.0 . . ? C4 C5 Co1 69.90(19) . . ? C1 C5 Co1 68.66(19) . . ? C4 C5 H5 126.0 . . ? C1 C5 H5 126.0 . . ? Co1 C5 H5 127.0 . . ? C7 C6 C10 108.0 . . ? C7 C6 Co1 69.3(2) . . ? C10 C6 Co1 69.3(2) . . ? C7 C6 H6 126.1 . . ? C10 C6 H6 125.9 . . ? Co1 C6 H6 127.0 . . ? C8 C7 C6 108.0 . . ? C8 C7 Co1 69.1(2) . . ? C6 C7 Co1 69.6(2) . . ? C8 C7 H7 126.0 . . ? C6 C7 H7 126.0 . . ? Co1 C7 H7 126.9 . . ? C9 C8 C7 108.0 . . ? C9 C8 Co1 69.3(2) . . ? C7 C8 Co1 69.6(2) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Co1 C8 H8 126.7 . . ? C10 C9 C8 108.0 . . ? C10 C9 Co1 69.6(2) . . ? C8 C9 Co1 69.3(2) . . ? C10 C9 H9 126.0 . . ? C8 C9 H9 126.0 . . ? Co1 C9 H9 126.7 . . ? C9 C10 C6 108.0 . . ? C9 C10 Co1 69.1(2) . . ? C6 C10 Co1 69.5(2) . . ? C9 C10 H10 126.0 . . ? C6 C10 H10 126.0 . . ? Co1 C10 H10 126.9 . . ? C14 Co2 C15 41.58(9) . . ? C14 Co2 C13 41.42(9) . . ? C15 Co2 C13 69.73(11) . . ? C14 Co2 C18 148.6(3) . . ? C15 Co2 C18 114.5(2) . . ? C13 Co2 C18 168.0(3) . . ? C14 Co2 C19 116.9(2) . . ? C15 Co2 C19 108.2(2) . . ? C13 Co2 C19 150.1(3) . . ? C18 Co2 C19 41.08(9) . . ? C14 Co2 C11 69.68(11) . . ? C15 Co2 C11 41.31(9) . . ? C13 Co2 C11 69.33(11) . . ? C18 Co2 C11 106.0(2) . . ? C19 Co2 C11 129.8(3) . . ? C14 Co2 C17 170.1(3) . . ? C15 Co2 C17 146.4(3) . . ? C13 Co2 C17 129.6(2) . . ? C18 Co2 C17 41.00(9) . . ? C19 Co2 C17 69.14(11) . . ? C11 Co2 C17 113.2(2) . . ? C14 Co2 C20 109.7(2) . . ? C15 Co2 C20 131.9(3) . . ? C13 Co2 C20 117.1(2) . . ? C18 Co2 C20 69.20(10) . . ? C19 Co2 C20 41.15(8) . . ? C11 Co2 C20 170.2(3) . . ? C17 Co2 C20 69.16(11) . . ? C14 Co2 C16 131.8(3) . . ? C15 Co2 C16 171.7(3) . . ? C13 Co2 C16 108.3(2) . . ? C18 Co2 C16 69.11(11) . . ? C19 Co2 C16 69.22(11) . . ? C11 Co2 C16 146.4(3) . . ? C17 Co2 C16 41.02(9) . . ? C20 Co2 C16 41.11(9) . . ? C14 Co2 C12 69.51(11) . . ? C15 Co2 C12 69.43(11) . . ? C13 Co2 C12 41.07(9) . . ? C18 Co2 C12 128.4(2) . . ? C19 Co2 C12 168.2(3) . . ? C11 Co2 C12 41.00(9) . . ? C17 Co2 C12 106.1(2) . . ? C20 Co2 C12 148.6(3) . . ? C16 Co2 C12 114.8(2) . . ? C12 C11 C15 108.0 . . ? C12 C11 Co2 69.83(18) . . ? C15 C11 Co2 68.57(19) . . ? C12 C11 H11 126.0 . . ? C15 C11 H11 126.0 . . ? Co2 C11 H11 127.2 . . ? C13 C12 C11 108.0 . . ? C13 C12 Co2 68.90(19) . . ? C11 C12 Co2 69.17(19) . . ? C13 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? Co2 C12 H12 127.5 . . ? C12 C13 C14 108.0 . . ? C12 C13 Co2 70.03(19) . . ? C14 C13 Co2 68.61(19) . . ? C12 C13 H13 126.0 . . ? C14 C13 H13 126.0 . . ? Co2 C13 H13 126.9 . . ? C15 C14 C13 108.0 . . ? C15 C14 Co2 69.36(19) . . ? C13 C14 Co2 69.97(18) . . ? C15 C14 H14 126.0 . . ? C13 C14 H14 126.0 . . ? Co2 C14 H14 126.2 . . ? C14 C15 C11 108.0 . . ? C14 C15 Co2 69.06(19) . . ? C11 C15 Co2 70.12(19) . . ? C14 C15 H15 126.0 . . ? C11 C15 H15 126.0 . . ? Co2 C15 H15 126.4 . . ? C17 C16 C20 108.0 . . ? C17 C16 Co2 69.64(19) . . ? C20 C16 Co2 69.26(18) . . ? C17 C16 H16 126.0 . . ? C20 C16 H16 126.0 . . ? Co2 C16 H16 126.7 . . ? C18 C17 C16 108.0 . . ? C18 C17 Co2 69.41(19) . . ? C16 C17 Co2 69.3(2) . . ? C18 C17 H17 126.0 . . ? C16 C17 H17 126.0 . . ? Co2 C17 H17 126.8 . . ? C19 C18 C17 108.0 . . ? C19 C18 Co2 69.25(18) . . ? C17 C18 Co2 69.59(19) . . ? C19 C18 H18 126.0 . . ? C17 C18 H18 126.0 . . ? Co2 C18 H18 126.7 . . ? C18 C19 C20 108.0 . . ? C18 C19 Co2 69.66(19) . . ? C20 C19 Co2 69.4(2) . . ? C18 C19 H19 126.0 . . ? C20 C19 H19 126.0 . . ? Co2 C19 H19 126.5 . . ? C19 C20 C16 108.0 . . ? C19 C20 Co2 69.5(2) . . ? C16 C20 Co2 69.63(19) . . ? C19 C20 H20 126.0 . . ? C16 C20 H20 126.0 . . ? Co2 C20 H20 126.5 . . ? C22 Fe1 C22 180.0(5) . 3_566 ? C22 Fe1 C21 139.26(7) . 3_566 ? C22 Fe1 C21 40.7(3) 3_566 3_566 ? C22 Fe1 C21 40.74(7) . . ? C22 Fe1 C21 139.3(3) 3_566 . ? C21 Fe1 C21 180.0 3_566 . ? C22 Fe1 C23 139.2(4) . 3_566 ? C22 Fe1 C23 40.82(8) 3_566 3_566 ? C21 Fe1 C23 68.6(4) 3_566 3_566 ? C21 Fe1 C23 111.4(4) . 3_566 ? C22 Fe1 C23 40.82(8) . . ? C22 Fe1 C23 139.2(4) 3_566 . ? C21 Fe1 C23 111.44(9) 3_566 . ? C21 Fe1 C23 68.56(9) . . ? C23 Fe1 C23 180.0(5) 3_566 . ? C22 Fe1 C25 68.48(9) . . ? C22 Fe1 C25 111.5(4) 3_566 . ? C21 Fe1 C25 139.38(7) 3_566 . ? C21 Fe1 C25 40.62(7) . . ? C23 Fe1 C25 111.5(4) 3_566 . ? C23 Fe1 C25 68.48(10) . . ? C22 Fe1 C25 111.5(4) . 3_566 ? C22 Fe1 C25 68.48(9) 3_566 3_566 ? C21 Fe1 C25 40.6(3) 3_566 3_566 ? C21 Fe1 C25 139.4(3) . 3_566 ? C23 Fe1 C25 68.48(10) 3_566 3_566 ? C23 Fe1 C25 111.5(4) . 3_566 ? C25 Fe1 C25 180.0(4) . 3_566 ? C22 Fe1 C24 68.56(10) . . ? C22 Fe1 C24 111.4(4) 3_566 . ? C21 Fe1 C24 111.58(9) 3_566 . ? C21 Fe1 C24 68.42(9) . . ? C23 Fe1 C24 139.3(4) 3_566 . ? C23 Fe1 C24 40.74(8) . . ? C25 Fe1 C24 40.62(8) . . ? C25 Fe1 C24 139.4(4) 3_566 . ? C22 Fe1 C24 111.4(4) . 3_566 ? C22 Fe1 C24 68.56(10) 3_566 3_566 ? C21 Fe1 C24 68.4(4) 3_566 3_566 ? C21 Fe1 C24 111.6(4) . 3_566 ? C23 Fe1 C24 40.74(8) 3_566 3_566 ? C23 Fe1 C24 139.3(4) . 3_566 ? C25 Fe1 C24 139.4(3) . 3_566 ? C25 Fe1 C24 40.62(8) 3_566 3_566 ? C24 Fe1 C24 180.0(5) . 3_566 ? C22 C21 C25 108.0 . . ? C22 C21 C26 124.9(4) . . ? C25 C21 C26 127.0(4) . . ? C22 C21 Fe1 69.35(16) . . ? C25 C21 Fe1 69.86(16) . . ? C26 C21 Fe1 123.3(3) . . ? C23 C22 C21 108.0 . . ? C23 C22 Fe1 69.59(16) . . ? C21 C22 Fe1 69.91(16) . . ? C23 C22 H22 126.0 . . ? C21 C22 H22 126.0 . . ? Fe1 C22 H22 126.1 . . ? C22 C23 C24 108.0 . . ? C22 C23 Fe1 69.59(16) . . ? C24 C23 Fe1 69.91(16) . . ? C22 C23 H23 126.0 . . ? C24 C23 H23 126.0 . . ? Fe1 C23 H23 126.1 . . ? C25 C24 C23 108.0 . . ? C25 C24 Fe1 69.86(16) . . ? C23 C24 Fe1 69.35(16) . . ? C25 C24 H24 126.0 . . ? C23 C24 H24 126.0 . . ? Fe1 C24 H24 126.4 . . ? C24 C25 C21 108.0 . . ? C24 C25 Fe1 69.52(16) . . ? C21 C25 Fe1 69.52(16) . . ? C24 C25 H25 126.0 . . ? C21 C25 H25 126.0 . . ? Fe1 C25 H25 126.5 . . ? O1 C26 O2 126.0(6) . . ? O1 C26 C21 117.5(6) . . ? O2 C26 C21 116.5(6) . . ? C31 Fe2 C27 41.07(8) . . ? C31 Fe2 C33 153.30(18) . . ? C27 Fe2 C33 164.56(18) . . ? C31 Fe2 C37 118.23(17) . . ? C27 Fe2 C37 153.18(18) . . ? C33 Fe2 C37 40.87(8) . . ? C31 Fe2 C30 40.97(8) . . ? C27 Fe2 C30 68.94(10) . . ? C33 Fe2 C30 119.16(17) . . ? C37 Fe2 C30 106.71(18) . . ? C31 Fe2 C28 68.91(10) . . ? C27 Fe2 C28 40.91(8) . . ? C33 Fe2 C28 126.96(17) . . ? C37 Fe2 C28 164.19(19) . . ? C30 Fe2 C28 68.69(10) . . ? C31 Fe2 C34 163.94(17) . . ? C27 Fe2 C34 126.82(17) . . ? C33 Fe2 C34 40.70(8) . . ? C37 Fe2 C34 68.53(10) . . ? C30 Fe2 C34 154.32(18) . . ? C28 Fe2 C34 108.66(18) . . ? C31 Fe2 C29 68.80(10) . . ? C27 Fe2 C29 68.75(10) . . ? C33 Fe2 C29 108.01(16) . . ? C37 Fe2 C29 126.1(2) . . ? C30 Fe2 C29 40.75(8) . . ? C28 Fe2 C29 40.71(8) . . ? C34 Fe2 C29 120.43(18) . . ? C31 Fe2 C36 106.56(17) . . ? C27 Fe2 C36 118.92(17) . . ? C33 Fe2 C36 68.56(11) . . ? C37 Fe2 C36 40.77(8) . . ? C30 Fe2 C36 125.5(2) . . ? C28 Fe2 C36 154.1(2) . . ? C34 Fe2 C36 68.29(11) . . ? C29 Fe2 C36 163.4(2) . . ? C31 Fe2 C35 125.92(18) . . ? C27 Fe2 C35 107.76(16) . . ? C33 Fe2 C35 68.36(11) . . ? C37 Fe2 C35 68.41(11) . . ? C30 Fe2 C35 163.3(2) . . ? C28 Fe2 C35 120.3(2) . . ? C34 Fe2 C35 40.49(8) . . ? C29 Fe2 C35 154.8(2) . . ? C36 Fe2 C35 40.54(8) . . ? C28 C27 C31 108.0 . . ? C28 C27 C32 124.9(4) . . ? C31 C27 C32 127.1(4) . . ? C28 C27 Fe2 70.04(16) . . ? C31 C27 Fe2 69.37(16) . . ? C32 C27 Fe2 125.5(4) . . ? C29 C28 C27 108.0 . . ? C29 C28 Fe2 69.86(17) . . ? C27 C28 Fe2 69.05(16) . . ? C29 C28 H28 126.0 . . ? C27 C28 H28 126.0 . . ? Fe2 C28 H28 126.7 . . ? C30 C29 C28 108.0 . . ? C30 C29 Fe2 69.26(16) . . ? C28 C29 Fe2 69.43(17) . . ? C30 C29 H29 126.0 . . ? C28 C29 H29 126.0 . . ? Fe2 C29 H29 126.9 . . ? C29 C30 C31 108.0 . . ? C29 C30 Fe2 69.99(16) . . ? C31 C30 Fe2 69.07(16) . . ? C29 C30 H30 126.0 . . ? C31 C30 H30 126.0 . . ? Fe2 C30 H30 126.5 . . ? C30 C31 C27 108.0 . . ? C30 C31 Fe2 69.96(17) . . ? C27 C31 Fe2 69.55(17) . . ? C30 C31 H31 126.0 . . ? C27 C31 H31 126.0 . . ? Fe2 C31 H31 126.1 . . ? O3 C32 O4 124.8(6) . . ? O3 C32 C27 120.9(6) . . ? O4 C32 C27 114.3(5) . . ? C32 O4 H100 105.5 . . ? C34 C33 C37 108.0 . . ? C34 C33 C38 127.4(4) . . ? C37 C33 C38 124.6(4) . . ? C34 C33 Fe2 70.18(18) . . ? C37 C33 Fe2 69.46(18) . . ? C38 C33 Fe2 126.3(4) . . ? C35 C34 C33 108.0 . . ? C35 C34 Fe2 69.98(17) . . ? C33 C34 Fe2 69.13(18) . . ? C35 C34 H34 126.0 . . ? C33 C34 H34 126.0 . . ? Fe2 C34 H34 126.5 . . ? C34 C35 C36 108.0 . . ? C34 C35 Fe2 69.53(17) . . ? C36 C35 Fe2 69.35(18) . . ? C34 C35 H35 126.0 . . ? C36 C35 H35 126.0 . . ? Fe2 C35 H35 126.7 . . ? C37 C36 C35 108.0 . . ? C37 C36 Fe2 69.15(17) . . ? C35 C36 Fe2 70.12(18) . . ? C37 C36 H36 126.0 . . ? C35 C36 H36 126.0 . . ? Fe2 C36 H36 126.3 . . ? C36 C37 C33 108.0 . . ? C36 C37 Fe2 70.08(18) . . ? C33 C37 Fe2 69.67(18) . . ? C36 C37 H37 126.0 . . ? C33 C37 H37 126.0 . . ? Fe2 C37 H37 125.8 . . ? O6 C38 O5 124.1(6) . . ? O6 C38 C33 121.6(6) . . ? O5 C38 C33 114.3(5) . . ? C39 Fe3 C39 180.0(3) 3 . ? C39 Fe3 C43 139.14(8) 3 . ? C39 Fe3 C43 40.86(8) . . ? C39 Fe3 C43 40.9(4) 3 3 ? C39 Fe3 C43 139.1(4) . 3 ? C43 Fe3 C43 180.0(4) . 3 ? C39 Fe3 C40 40.8(4) 3 3 ? C39 Fe3 C40 139.2(4) . 3 ? C43 Fe3 C40 111.4(4) . 3 ? C43 Fe3 C40 68.59(10) 3 3 ? C39 Fe3 C40 139.23(8) 3 . ? C39 Fe3 C40 40.77(8) . . ? C43 Fe3 C40 68.59(10) . . ? C43 Fe3 C40 111.4(4) 3 . ? C40 Fe3 C40 180.0(5) 3 . ? C39 Fe3 C42 111.43(10) 3 . ? C39 Fe3 C42 68.57(10) . . ? C43 Fe3 C42 40.73(8) . . ? C43 Fe3 C42 139.3(4) 3 . ? C40 Fe3 C42 111.6(4) 3 . ? C40 Fe3 C42 68.38(10) . . ? C39 Fe3 C42 68.6(4) 3 3 ? C39 Fe3 C42 111.4(4) . 3 ? C43 Fe3 C42 139.3(4) . 3 ? C43 Fe3 C42 40.73(8) 3 3 ? C40 Fe3 C42 68.38(10) 3 3 ? C40 Fe3 C42 111.6(4) . 3 ? C42 Fe3 C42 180.0(4) . 3 ? C39 Fe3 C41 111.53(10) 3 . ? C39 Fe3 C41 68.47(10) . . ? C43 Fe3 C41 68.44(10) . . ? C43 Fe3 C41 111.6(4) 3 . ? C40 Fe3 C41 139.4(4) 3 . ? C40 Fe3 C41 40.59(8) . . ? C42 Fe3 C41 40.57(8) . . ? C42 Fe3 C41 139.4(4) 3 . ? C39 Fe3 C41 68.5(4) 3 3 ? C39 Fe3 C41 111.5(4) . 3 ? C43 Fe3 C41 111.6(4) . 3 ? C43 Fe3 C41 68.44(10) 3 3 ? C40 Fe3 C41 40.59(8) 3 3 ? C40 Fe3 C41 139.4(4) . 3 ? C42 Fe3 C41 139.4(4) . 3 ? C42 Fe3 C41 40.57(8) 3 3 ? C41 Fe3 C41 180.0(5) . 3 ? C40 C39 C43 108.0 . . ? C40 C39 C44 126.8(4) . . ? C43 C39 C44 125.2(4) . . ? C40 C39 Fe3 70.00(18) . . ? C43 C39 Fe3 69.62(17) . . ? C44 C39 Fe3 124.7(4) . . ? C39 C40 C41 108.0 . . ? C39 C40 Fe3 69.23(17) . . ? C41 C40 Fe3 69.99(17) . . ? C39 C40 H40 126.0 . . ? C41 C40 H40 126.0 . . ? Fe3 C40 H40 126.3 . . ? C42 C41 C40 108.0 . . ? C42 C41 Fe3 69.51(17) . . ? C40 C41 Fe3 69.42(16) . . ? C42 C41 H41 126.0 . . ? C40 C41 H41 126.0 . . ? Fe3 C41 H41 126.6 . . ? C41 C42 C43 108.0 . . ? C41 C42 Fe3 69.92(17) . . ? C43 C42 Fe3 69.22(17) . . ? C41 C42 H42 126.0 . . ? C43 C42 H42 126.0 . . ? Fe3 C42 H42 126.4 . . ? C42 C43 C39 108.0 . . ? C42 C43 Fe3 70.04(17) . . ? C39 C43 Fe3 69.52(17) . . ? C42 C43 H43 126.0 . . ? C39 C43 H43 126.0 . . ? Fe3 C43 H43 126.0 . . ? O8 C44 O7 125.7(6) . . ? O8 C44 C39 118.5(6) . . ? O7 C44 C39 115.9(6) . . ? H101 O9 H102 114.7 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 24.98 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.817 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.101