# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Rakesh Kumar Gupta' _publ_contact_author_email rakeshbhu.84@gmail.com loop_ _publ_author_name R.Gupta R.Pandey S.Sharma S.Pandey #################################################END data_3 _database_code_depnum_ccdc_archive 'CCDC 857301' #TrackingRef '- CIF-ALL.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C43 H37 Co Fe2 N4 O2, 2(C H2 Cl2)' _chemical_formula_sum 'C45 H41 Cl4 Co Fe2 N4 O2' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour red _diffrn_ambient_temperature 293(2) _chemical_formula_weight 982.25 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_int_tables_number 14 _chemical_absolute_configuration ? 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 10.2094(7) _cell_length_b 31.690(3) _cell_length_c 13.2083(11) _cell_angle_alpha 90.00 _cell_angle_beta 96.695(7) _cell_angle_gamma 90.00 _cell_volume 4244.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15371 _cell_measurement_theta_min 4.04 _cell_measurement_theta_max 32.510 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.537 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2008 _exptl_absorpt_coefficient_mu 1.356 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_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 28535 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_sigmaI/netI 0.0472 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -45 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.97 _diffrn_reflns_theta_max 32.51 _reflns_number_total 13874 _reflns_number_gt 10237 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0487P)^2^+5.3673P] 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 riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.467(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 13874 _refine_ls_number_parameters 526 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0973 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.1528 _refine_ls_wR_factor_gt 0.1399 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.02 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 C34 C 1.2418(5) 0.14082(16) 0.0386(3) 0.0683(13) Uani 1 1 d . . . H34 H 1.1766 0.1603 0.0161 0.082 Uiso 1 1 calc R . . Co1 Co 0.91689(4) 0.155159(12) 0.42384(3) 0.02748(10) Uani 1 1 d . . . Fe2 Fe 1.37950(4) 0.146478(15) 0.16336(3) 0.03508(11) Uani 1 1 d . . . Fe1 Fe 0.83887(5) -0.012026(14) 0.16663(3) 0.03497(11) Uani 1 1 d . . . N2 N 0.8966(2) 0.15632(7) 0.27785(18) 0.0280(5) Uani 1 1 d . . . O1 O 0.7727(2) 0.19379(7) 0.41887(17) 0.0356(5) Uani 1 1 d . . . N3 N 1.0624(2) 0.11667(7) 0.42383(18) 0.0286(5) Uani 1 1 d . . . N1 N 0.7931(2) 0.10845(8) 0.41828(18) 0.0306(5) Uani 1 1 d . . . N4 N 1.0395(2) 0.20105(7) 0.42632(19) 0.0304(5) Uani 1 1 d . . . O2 O 0.9443(2) 0.15385(7) 0.57005(16) 0.0367(5) Uani 1 1 d . . . C25 C 1.1598(3) 0.20099(9) 0.3857(2) 0.0293(6) Uani 1 1 d . . . C23 C 1.1758(3) 0.12357(9) 0.3757(2) 0.0306(6) Uani 1 1 d . . . C24 C 1.2202(3) 0.16383(9) 0.3535(2) 0.0287(5) Uani 1 1 d . . . C4 C 0.7720(3) 0.07833(9) 0.3408(2) 0.0295(6) Uani 1 1 d . . . C5 C 0.8124(3) 0.08402(9) 0.2434(2) 0.0278(5) Uani 1 1 d . . . C6 C 0.8647(3) 0.12243(9) 0.2124(2) 0.0284(5) Uani 1 1 d . . . C10 C 0.7894(3) 0.05106(9) 0.1640(2) 0.0306(6) Uani 1 1 d . . . C29 C 1.3383(3) 0.17050(9) 0.3005(2) 0.0295(6) Uani 1 1 d . . . C11 C 0.6758(3) 0.02518(10) 0.1390(2) 0.0358(6) Uani 1 1 d . . . H11 H 0.6022 0.0243 0.1744 0.043 Uiso 1 1 calc R . . C43 C 0.7179(3) 0.20587(10) 0.4964(3) 0.0399(7) Uani 1 1 d . . . C3 C 0.6967(3) 0.04519(10) 0.3770(3) 0.0413(7) Uani 1 1 d . . . H3 H 0.6705 0.0206 0.3419 0.050 Uiso 1 1 calc R . . C14 C 0.8784(3) 0.04159(10) 0.0897(2) 0.0364(6) Uani 1 1 d . . . H14 H 0.9610 0.0536 0.0873 0.044 Uiso 1 1 calc R . . C30 C 1.3515(3) 0.20341(10) 0.2283(2) 0.0372(7) Uani 1 1 d . . . H30 H 1.2866 0.2229 0.2054 0.045 Uiso 1 1 calc R . . C8 C 0.8956(3) 0.17930(11) 0.1158(3) 0.0417(7) Uani 1 1 d . . . H8 H 0.9022 0.1974 0.0612 0.050 Uiso 1 1 calc R . . C9 C 0.9147(3) 0.18971(10) 0.2197(2) 0.0370(7) Uani 1 1 d . . . H9 H 0.9372 0.2165 0.2448 0.044 Uiso 1 1 calc R . . C20 C 1.0609(3) 0.07636(10) 0.4502(2) 0.0369(7) Uani 1 1 d . . . H20 H 0.9957 0.0639 0.4838 0.044 Uiso 1 1 calc R . . C7 C 0.8654(3) 0.13727(10) 0.1105(2) 0.0363(6) Uani 1 1 d . . . H7 H 0.8485 0.1213 0.0514 0.044 Uiso 1 1 calc R . . C31 C 1.4800(3) 0.20149(11) 0.1973(3) 0.0433(8) Uani 1 1 d . . . H31 H 1.5139 0.2195 0.1512 0.052 Uiso 1 1 calc R . . C13 C 0.8185(4) 0.01081(11) 0.0210(2) 0.0429(8) Uani 1 1 d . . . H13 H 0.8550 -0.0008 -0.0340 0.051 Uiso 1 1 calc R . . C42 C 0.7618(3) 0.19659(11) 0.5974(3) 0.0456(8) Uani 1 1 d . . . H42 H 0.7129 0.2068 0.6472 0.055 Uiso 1 1 calc R . . C12 C 0.6935(4) 0.00094(11) 0.0513(2) 0.0423(7) Uani 1 1 d . . . H12 H 0.6332 -0.0182 0.0191 0.051 Uiso 1 1 calc R . . C28 C 1.0193(3) 0.24061(10) 0.4576(3) 0.0371(7) Uani 1 1 d . . . H28 H 0.9449 0.2494 0.4862 0.045 Uiso 1 1 calc R . . C1 C 0.7312(3) 0.09436(11) 0.4966(2) 0.0408(7) Uani 1 1 d . . . H1 H 0.7299 0.1085 0.5582 0.049 Uiso 1 1 calc R . . C26 C 1.2125(3) 0.24218(10) 0.3957(3) 0.0373(7) Uani 1 1 d . . . H26 H 1.2920 0.2511 0.3751 0.045 Uiso 1 1 calc R . . C41 C 0.8741(4) 0.17302(11) 0.6290(3) 0.0413(7) Uani 1 1 d . . . C22 C 1.2415(3) 0.08387(10) 0.3726(3) 0.0420(7) Uani 1 1 d . . . H22 H 1.3184 0.0787 0.3433 0.050 Uiso 1 1 calc R . . C33 C 1.4620(3) 0.14803(10) 0.3120(2) 0.0357(6) Uani 1 1 d . . . H33 H 1.4824 0.1248 0.3539 0.043 Uiso 1 1 calc R . . C32 C 1.5470(3) 0.16754(12) 0.2486(3) 0.0425(8) Uani 1 1 d . . . H32 H 1.6330 0.1592 0.2419 0.051 Uiso 1 1 calc R . . C2 C 0.6693(4) 0.05582(11) 0.4727(3) 0.0484(9) Uani 1 1 d . . . H2 H 0.6192 0.0403 0.5140 0.058 Uiso 1 1 calc R . . C38 C 1.2298(4) 0.10773(16) 0.1081(4) 0.0673(13) Uani 1 1 d . . . H38 H 1.1557 0.1017 0.1404 0.081 Uiso 1 1 calc R . . C27 C 1.1249(3) 0.26669(10) 0.4414(3) 0.0446(8) Uani 1 1 d . . . H27 H 1.1343 0.2951 0.4583 0.054 Uiso 1 1 calc R . . C21 C 1.1710(3) 0.05488(11) 0.4207(3) 0.0465(8) Uani 1 1 d . . . H21 H 1.1918 0.0265 0.4317 0.056 Uiso 1 1 calc R . . C45 C 0.5995(4) 0.23394(14) 0.4722(4) 0.0609(11) Uani 1 1 d . . . H45A H 0.6223 0.2573 0.4314 0.091 Uiso 1 1 calc R . . H45B H 0.5715 0.2443 0.5345 0.091 Uiso 1 1 calc R . . H45C H 0.5292 0.2181 0.4354 0.091 Uiso 1 1 calc R . . C37 C 1.3485(5) 0.08556(14) 0.1198(3) 0.0617(11) Uani 1 1 d . . . H37 H 1.3666 0.0619 0.1608 0.074 Uiso 1 1 calc R . . C19 C 0.8171(4) -0.05323(12) 0.2836(3) 0.0523(9) Uani 1 1 d . . . H19 H 0.7449 -0.0553 0.3202 0.063 Uiso 1 1 calc R . . C35 C 1.3710(5) 0.13930(15) 0.0088(3) 0.0628(11) Uani 1 1 d . . . H35 H 1.4059 0.1577 -0.0360 0.075 Uiso 1 1 calc R . . Cl3 Cl 1.2871(3) 0.19788(9) 0.74761(19) 0.1799(12) Uani 1 1 d . . . C44 C 0.9202(5) 0.16941(15) 0.7412(3) 0.0632(11) Uani 1 1 d . . . H44A H 0.9391 0.1404 0.7582 0.095 Uiso 1 1 calc R . . H44B H 0.8524 0.1795 0.7797 0.095 Uiso 1 1 calc R . . H44C H 0.9985 0.1860 0.7574 0.095 Uiso 1 1 calc R . . Cl4 Cl 1.4090(2) 0.14367(10) 0.6067(2) 0.1675(10) Uani 1 1 d . . . C36 C 1.4364(4) 0.10475(14) 0.0596(3) 0.0589(10) Uani 1 1 d . . . H36 H 1.5224 0.0962 0.0542 0.071 Uiso 1 1 calc R . . C16 C 1.0150(4) -0.03402(15) 0.2334(4) 0.0651(12) Uani 1 1 d . . . H16 H 1.0961 -0.0209 0.2313 0.078 Uiso 1 1 calc R . . C40 C 1.2685(6) 0.1701(3) 0.6352(4) 0.115(2) Uani 1 1 d . . . H40A H 1.2409 0.1895 0.5800 0.137 Uiso 1 1 calc R . . H40B H 1.1983 0.1496 0.6380 0.137 Uiso 1 1 calc R . . C17 C 0.9574(5) -0.06365(14) 0.1629(3) 0.0657(12) Uani 1 1 d . . . H17 H 0.9938 -0.0737 0.1062 0.079 Uiso 1 1 calc R . . C15 C 0.9286(4) -0.02751(13) 0.3082(3) 0.0556(10) Uani 1 1 d . . . H15 H 0.9430 -0.0094 0.3638 0.067 Uiso 1 1 calc R . . C18 C 0.8347(5) -0.07549(12) 0.1931(3) 0.0611(11) Uani 1 1 d . . . H18 H 0.7756 -0.0946 0.1595 0.073 Uiso 1 1 calc R . . Cl1 Cl 0.59813(19) 0.02994(7) 0.73970(14) 0.1180(6) Uani 1 1 d . . . Cl2 Cl 0.6685(2) 0.10744(8) 0.8460(2) 0.1517(9) Uani 1 1 d . . . C39 C 0.5619(7) 0.0685(3) 0.8261(6) 0.124(3) Uani 1 1 d . . . H39A H 0.4764 0.0805 0.8022 0.148 Uiso 1 1 calc R . . H39B H 0.5541 0.0549 0.8910 0.148 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 C34 0.061(3) 0.081(3) 0.056(2) -0.019(2) -0.024(2) 0.012(2) Co1 0.02483(18) 0.02633(19) 0.03146(19) -0.00427(15) 0.00409(13) 0.00057(14) Fe2 0.0292(2) 0.0391(3) 0.0365(2) -0.00549(18) 0.00189(16) 0.00052(18) Fe1 0.0400(2) 0.0299(2) 0.0350(2) -0.00251(17) 0.00428(17) 0.00275(18) N2 0.0247(11) 0.0242(11) 0.0349(12) -0.0003(9) 0.0031(9) 0.0008(9) O1 0.0263(10) 0.0348(11) 0.0452(12) -0.0096(9) 0.0028(8) 0.0042(8) N3 0.0267(11) 0.0268(12) 0.0325(12) 0.0007(9) 0.0044(9) 0.0016(9) N1 0.0295(12) 0.0303(12) 0.0331(12) -0.0045(10) 0.0084(9) -0.0033(10) N4 0.0258(11) 0.0269(12) 0.0381(13) -0.0061(10) 0.0023(9) 0.0005(9) O2 0.0383(12) 0.0387(12) 0.0334(11) -0.0066(9) 0.0053(8) 0.0007(9) C25 0.0251(13) 0.0269(14) 0.0351(14) -0.0028(11) -0.0004(10) 0.0010(10) C23 0.0288(14) 0.0275(14) 0.0361(14) -0.0012(11) 0.0057(11) 0.0035(11) C24 0.0246(13) 0.0288(14) 0.0323(13) -0.0004(11) 0.0015(10) 0.0005(10) C4 0.0307(14) 0.0263(14) 0.0323(14) -0.0015(11) 0.0072(11) -0.0022(11) C5 0.0253(13) 0.0267(13) 0.0316(13) -0.0030(10) 0.0044(10) 0.0011(10) C6 0.0240(13) 0.0301(14) 0.0313(13) -0.0007(11) 0.0034(10) 0.0016(10) C10 0.0328(14) 0.0283(14) 0.0310(14) -0.0011(11) 0.0047(11) 0.0022(11) C29 0.0238(13) 0.0294(14) 0.0352(14) -0.0034(11) 0.0031(10) 0.0007(11) C11 0.0324(15) 0.0305(15) 0.0439(17) -0.0017(13) 0.0021(12) -0.0019(12) C43 0.0262(14) 0.0350(16) 0.059(2) -0.0159(14) 0.0056(13) -0.0012(12) C3 0.0498(19) 0.0340(16) 0.0424(17) -0.0053(13) 0.0148(14) -0.0117(14) C14 0.0407(17) 0.0329(16) 0.0375(16) -0.0026(12) 0.0119(13) 0.0002(13) C30 0.0390(16) 0.0330(16) 0.0397(16) 0.0014(13) 0.0051(13) -0.0006(13) C8 0.0455(18) 0.0377(18) 0.0404(17) 0.0118(14) -0.0012(13) -0.0061(14) C9 0.0331(15) 0.0288(15) 0.0477(18) 0.0053(13) -0.0016(13) -0.0019(12) C20 0.0380(16) 0.0308(15) 0.0417(16) 0.0064(13) 0.0037(12) 0.0011(12) C7 0.0382(16) 0.0377(17) 0.0322(14) 0.0028(12) 0.0000(12) -0.0022(13) C31 0.0433(18) 0.0433(19) 0.0452(18) -0.0028(14) 0.0130(14) -0.0134(15) C13 0.060(2) 0.0379(18) 0.0317(15) -0.0046(13) 0.0086(14) 0.0028(15) C42 0.0436(19) 0.0446(19) 0.052(2) -0.0179(16) 0.0188(15) -0.0041(15) C12 0.052(2) 0.0338(16) 0.0385(16) -0.0070(13) -0.0059(14) -0.0004(14) C28 0.0304(15) 0.0326(16) 0.0482(17) -0.0118(13) 0.0042(12) 0.0015(12) C1 0.0458(18) 0.0432(18) 0.0363(16) -0.0070(13) 0.0167(13) -0.0063(14) C26 0.0297(15) 0.0312(15) 0.0510(18) -0.0049(13) 0.0046(13) -0.0040(12) C41 0.0489(19) 0.0360(17) 0.0403(17) -0.0095(13) 0.0101(14) -0.0048(14) C22 0.0364(17) 0.0296(16) 0.062(2) 0.0038(14) 0.0118(14) 0.0073(13) C33 0.0262(14) 0.0425(17) 0.0374(15) 0.0004(13) -0.0013(11) 0.0016(12) C32 0.0274(15) 0.054(2) 0.0459(18) -0.0079(15) 0.0040(13) -0.0028(14) C2 0.060(2) 0.0433(19) 0.0459(19) -0.0034(15) 0.0250(17) -0.0151(17) C38 0.050(2) 0.082(3) 0.069(3) -0.034(2) 0.003(2) -0.024(2) C27 0.0412(18) 0.0262(15) 0.067(2) -0.0140(15) 0.0072(16) -0.0031(13) C21 0.0454(19) 0.0287(16) 0.066(2) 0.0097(15) 0.0091(16) 0.0072(14) C45 0.042(2) 0.060(3) 0.080(3) -0.023(2) 0.0047(19) 0.0164(18) C37 0.080(3) 0.045(2) 0.058(2) -0.0174(19) 0.003(2) -0.005(2) C19 0.070(3) 0.042(2) 0.046(2) 0.0104(16) 0.0093(18) 0.0018(18) C35 0.077(3) 0.073(3) 0.0370(19) -0.0091(19) 0.0033(18) -0.006(2) Cl3 0.216(3) 0.190(3) 0.1271(18) -0.0310(17) -0.0064(17) -0.089(2) C44 0.083(3) 0.068(3) 0.0396(19) -0.0066(18) 0.0118(19) 0.006(2) Cl4 0.0911(14) 0.246(3) 0.162(2) 0.030(2) 0.0017(13) 0.0050(16) C36 0.059(2) 0.065(3) 0.053(2) -0.023(2) 0.0079(18) 0.007(2) C16 0.050(2) 0.066(3) 0.078(3) 0.018(2) -0.001(2) 0.011(2) C40 0.086(4) 0.183(7) 0.068(3) 0.019(4) -0.022(3) -0.014(4) C17 0.083(3) 0.055(3) 0.061(3) 0.007(2) 0.017(2) 0.035(2) C15 0.073(3) 0.046(2) 0.045(2) 0.0048(16) -0.0076(18) 0.0036(19) C18 0.090(3) 0.0308(19) 0.060(2) 0.0016(17) -0.002(2) 0.0054(19) Cl1 0.1129(13) 0.1484(17) 0.0986(12) -0.0178(11) 0.0369(10) -0.0394(12) Cl2 0.1338(17) 0.1458(19) 0.173(2) -0.0202(16) 0.0050(15) -0.0491(15) C39 0.097(5) 0.153(7) 0.128(6) -0.008(5) 0.043(4) -0.026(5) _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 C34 C38 1.409(7) . ? C34 C35 1.420(6) . ? C34 Fe2 2.045(4) . ? C34 H34 0.9300 . ? Co1 O1 1.910(2) . ? Co1 N2 1.916(2) . ? Co1 N4 1.917(2) . ? Co1 O2 1.919(2) . ? Co1 N3 1.922(2) . ? Co1 N1 1.942(2) . ? Fe2 C37 2.028(4) . ? Fe2 C38 2.029(4) . ? Fe2 C30 2.032(3) . ? Fe2 C36 2.037(4) . ? Fe2 C33 2.045(3) . ? Fe2 C31 2.046(3) . ? Fe2 C35 2.046(4) . ? Fe2 C32 2.047(3) . ? Fe2 C29 2.053(3) . ? Fe1 C16 2.031(4) . ? Fe1 C11 2.038(3) . ? Fe1 C17 2.039(4) . ? Fe1 C12 2.041(3) . ? Fe1 C13 2.042(3) . ? Fe1 C18 2.043(4) . ? Fe1 C15 2.044(4) . ? Fe1 C14 2.044(3) . ? Fe1 C19 2.055(4) . ? Fe1 C10 2.061(3) . ? N2 C9 1.333(4) . ? N2 C6 1.393(4) . ? O1 C43 1.281(4) . ? N3 C20 1.325(4) . ? N3 C23 1.402(4) . ? N1 C1 1.349(4) . ? N1 C4 1.397(4) . ? N4 C28 1.343(4) . ? N4 C25 1.397(4) . ? O2 C41 1.272(4) . ? C25 C26 1.412(4) . ? C25 C24 1.417(4) . ? C23 C24 1.397(4) . ? C23 C22 1.428(4) . ? C24 C29 1.478(4) . ? C4 C5 1.408(4) . ? C4 C3 1.417(4) . ? C5 C6 1.409(4) . ? C5 C10 1.479(4) . ? C6 C7 1.427(4) . ? C10 C11 1.427(4) . ? C10 C14 1.444(4) . ? C29 C30 1.430(4) . ? C29 C33 1.442(4) . ? C11 C12 1.420(4) . ? C11 H11 0.9300 . ? C43 C42 1.387(5) . ? C43 C45 1.505(5) . ? C3 C2 1.369(4) . ? C3 H3 0.9300 . ? C14 C13 1.420(4) . ? C14 H14 0.9300 . ? C30 C31 1.421(5) . ? C30 H30 0.9300 . ? C8 C7 1.367(5) . ? C8 C9 1.403(5) . ? C8 H8 0.9300 . ? C9 H9 0.9300 . ? C20 C21 1.408(5) . ? C20 H20 0.9300 . ? C7 H7 0.9300 . ? C31 C32 1.406(5) . ? C31 H31 0.9300 . ? C13 C12 1.417(5) . ? C13 H13 0.9300 . ? C42 C41 1.391(5) . ? C42 H42 0.9300 . ? C12 H12 0.9300 . ? C28 C27 1.395(5) . ? C28 H28 0.9300 . ? C1 C2 1.394(5) . ? C1 H1 0.9300 . ? C26 C27 1.377(4) . ? C26 H26 0.9300 . ? C41 C44 1.507(5) . ? C22 C21 1.368(5) . ? C22 H22 0.9300 . ? C33 C32 1.417(5) . ? C33 H33 0.9300 . ? C32 H32 0.9300 . ? C2 H2 0.9300 . ? C38 C37 1.394(6) . ? C38 H38 0.9300 . ? C27 H27 0.9300 . ? C21 H21 0.9300 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C37 C36 1.405(6) . ? C37 H37 0.9300 . ? C19 C15 1.407(6) . ? C19 C18 1.417(6) . ? C19 H19 0.9300 . ? C35 C36 1.411(6) . ? C35 H35 0.9300 . ? Cl3 C40 1.718(7) . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? Cl4 C40 1.740(7) . ? C36 H36 0.9300 . ? C16 C17 1.402(7) . ? C16 C15 1.414(6) . ? C16 H16 0.9300 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C17 C18 1.409(6) . ? C17 H17 0.9300 . ? C15 H15 0.9300 . ? C18 H18 0.9300 . ? Cl1 C39 1.742(7) . ? Cl2 C39 1.646(7) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? 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 C38 C34 C35 108.1(4) . . ? C38 C34 Fe2 69.1(2) . . ? C35 C34 Fe2 69.7(2) . . ? C38 C34 H34 126.0 . . ? C35 C34 H34 126.0 . . ? Fe2 C34 H34 126.7 . . ? O1 Co1 N2 87.75(10) . . ? O1 Co1 N4 90.77(10) . . ? N2 Co1 N4 89.79(10) . . ? O1 Co1 O2 94.01(9) . . ? N2 Co1 O2 177.82(9) . . ? N4 Co1 O2 88.91(10) . . ? O1 Co1 N3 177.98(10) . . ? N2 Co1 N3 90.28(10) . . ? N4 Co1 N3 88.77(10) . . ? O2 Co1 N3 87.95(10) . . ? O1 Co1 N1 89.52(10) . . ? N2 Co1 N1 89.03(10) . . ? N4 Co1 N1 178.77(10) . . ? O2 Co1 N1 92.26(10) . . ? N3 Co1 N1 90.90(10) . . ? C37 Fe2 C38 40.19(19) . . ? C37 Fe2 C30 159.97(16) . . ? C38 Fe2 C30 123.50(16) . . ? C37 Fe2 C36 40.43(18) . . ? C38 Fe2 C36 68.10(18) . . ? C30 Fe2 C36 157.75(16) . . ? C37 Fe2 C33 109.16(16) . . ? C38 Fe2 C33 124.65(18) . . ? C30 Fe2 C33 68.64(13) . . ? C36 Fe2 C33 122.95(16) . . ? C37 Fe2 C34 67.56(19) . . ? C38 Fe2 C34 40.45(19) . . ? C30 Fe2 C34 107.50(16) . . ? C36 Fe2 C34 67.91(18) . . ? C33 Fe2 C34 160.59(18) . . ? C37 Fe2 C31 158.53(17) . . ? C38 Fe2 C31 158.76(19) . . ? C30 Fe2 C31 40.79(13) . . ? C36 Fe2 C31 121.69(16) . . ? C33 Fe2 C31 68.26(14) . . ? C34 Fe2 C31 122.08(19) . . ? C37 Fe2 C35 67.94(19) . . ? C38 Fe2 C35 68.35(19) . . ? C30 Fe2 C35 121.88(16) . . ? C36 Fe2 C35 40.43(18) . . ? C33 Fe2 C35 157.78(16) . . ? C34 Fe2 C35 40.61(19) . . ? C31 Fe2 C35 105.96(17) . . ? C37 Fe2 C32 123.98(17) . . ? C38 Fe2 C32 160.29(19) . . ? C30 Fe2 C32 68.17(14) . . ? C36 Fe2 C32 107.23(16) . . ? C33 Fe2 C32 40.54(13) . . ? C34 Fe2 C32 157.43(19) . . ? C31 Fe2 C32 40.18(14) . . ? C35 Fe2 C32 121.37(16) . . ? C37 Fe2 C29 124.17(16) . . ? C38 Fe2 C29 108.57(15) . . ? C30 Fe2 C29 40.97(12) . . ? C36 Fe2 C29 159.72(16) . . ? C33 Fe2 C29 41.20(11) . . ? C34 Fe2 C29 123.45(16) . . ? C31 Fe2 C29 68.91(12) . . ? C35 Fe2 C29 158.80(16) . . ? C32 Fe2 C29 68.77(12) . . ? C16 Fe1 C11 159.96(17) . . ? C16 Fe1 C17 40.30(19) . . ? C11 Fe1 C17 159.17(18) . . ? C16 Fe1 C12 157.36(18) . . ? C11 Fe1 C12 40.73(13) . . ? C17 Fe1 C12 121.70(17) . . ? C16 Fe1 C13 121.19(17) . . ? C11 Fe1 C13 68.61(14) . . ? C17 Fe1 C13 104.89(16) . . ? C12 Fe1 C13 40.59(14) . . ? C16 Fe1 C18 67.85(19) . . ? C11 Fe1 C18 124.56(17) . . ? C17 Fe1 C18 40.40(18) . . ? C12 Fe1 C18 107.34(16) . . ? C13 Fe1 C18 120.55(15) . . ? C16 Fe1 C15 40.60(18) . . ? C11 Fe1 C15 124.91(16) . . ? C17 Fe1 C15 68.00(18) . . ? C12 Fe1 C15 160.17(17) . . ? C13 Fe1 C15 158.74(17) . . ? C18 Fe1 C15 67.86(17) . . ? C16 Fe1 C14 106.56(16) . . ? C11 Fe1 C14 68.57(13) . . ? C17 Fe1 C14 120.19(16) . . ? C12 Fe1 C14 68.29(14) . . ? C13 Fe1 C14 40.68(13) . . ? C18 Fe1 C14 155.91(15) . . ? C15 Fe1 C14 124.12(15) . . ? C16 Fe1 C19 67.87(18) . . ? C11 Fe1 C19 110.15(15) . . ? C17 Fe1 C19 67.96(17) . . ? C12 Fe1 C19 123.80(16) . . ? C13 Fe1 C19 157.70(15) . . ? C18 Fe1 C19 40.47(16) . . ? C15 Fe1 C19 40.15(16) . . ? C14 Fe1 C19 161.26(14) . . ? C16 Fe1 C10 122.89(17) . . ? C11 Fe1 C10 40.74(12) . . ? C17 Fe1 C10 157.33(17) . . ? C12 Fe1 C10 68.69(12) . . ? C13 Fe1 C10 69.05(12) . . ? C18 Fe1 C10 161.41(16) . . ? C15 Fe1 C10 109.35(14) . . ? C14 Fe1 C10 41.19(11) . . ? C19 Fe1 C10 125.55(14) . . ? C9 N2 C6 107.0(2) . . ? C9 N2 Co1 126.1(2) . . ? C6 N2 Co1 126.84(19) . . ? C43 O1 Co1 124.8(2) . . ? C20 N3 C23 107.8(2) . . ? C20 N3 Co1 125.4(2) . . ? C23 N3 Co1 125.48(19) . . ? C1 N1 C4 106.8(2) . . ? C1 N1 Co1 125.7(2) . . ? C4 N1 Co1 126.33(18) . . ? C28 N4 C25 107.0(2) . . ? C28 N4 Co1 126.2(2) . . ? C25 N4 Co1 126.45(19) . . ? C41 O2 Co1 125.4(2) . . ? N4 C25 C26 107.8(2) . . ? N4 C25 C24 123.3(3) . . ? C26 C25 C24 128.4(3) . . ? C24 C23 N3 122.9(2) . . ? C24 C23 C22 129.3(3) . . ? N3 C23 C22 106.9(3) . . ? C23 C24 C25 122.2(3) . . ? C23 C24 C29 122.2(3) . . ? C25 C24 C29 115.5(3) . . ? N1 C4 C5 123.0(3) . . ? N1 C4 C3 107.6(2) . . ? C5 C4 C3 129.1(3) . . ? C4 C5 C6 122.5(3) . . ? C4 C5 C10 121.2(3) . . ? C6 C5 C10 116.0(2) . . ? N2 C6 C5 123.7(2) . . ? N2 C6 C7 107.7(2) . . ? C5 C6 C7 127.0(3) . . ? C11 C10 C14 106.4(3) . . ? C11 C10 C5 128.8(3) . . ? C14 C10 C5 124.6(3) . . ? C11 C10 Fe1 68.76(17) . . ? C14 C10 Fe1 68.75(17) . . ? C5 C10 Fe1 130.9(2) . . ? C30 C29 C33 106.3(3) . . ? C30 C29 C24 124.4(3) . . ? C33 C29 C24 129.2(3) . . ? C30 C29 Fe2 68.72(17) . . ? C33 C29 Fe2 69.09(16) . . ? C24 C29 Fe2 128.8(2) . . ? C12 C11 C10 108.8(3) . . ? C12 C11 Fe1 69.75(19) . . ? C10 C11 Fe1 70.50(17) . . ? C12 C11 H11 125.6 . . ? C10 C11 H11 125.6 . . ? Fe1 C11 H11 125.7 . . ? O1 C43 C42 125.6(3) . . ? O1 C43 C45 114.9(3) . . ? C42 C43 C45 119.4(3) . . ? C2 C3 C4 107.8(3) . . ? C2 C3 H3 126.1 . . ? C4 C3 H3 126.1 . . ? C13 C14 C10 108.6(3) . . ? C13 C14 Fe1 69.61(19) . . ? C10 C14 Fe1 70.06(17) . . ? C13 C14 H14 125.7 . . ? C10 C14 H14 125.7 . . ? Fe1 C14 H14 126.2 . . ? C31 C30 C29 108.9(3) . . ? C31 C30 Fe2 70.12(19) . . ? C29 C30 Fe2 70.30(17) . . ? C31 C30 H30 125.6 . . ? C29 C30 H30 125.6 . . ? Fe2 C30 H30 125.6 . . ? C7 C8 C9 106.5(3) . . ? C7 C8 H8 126.8 . . ? C9 C8 H8 126.8 . . ? N2 C9 C8 111.4(3) . . ? N2 C9 H9 124.3 . . ? C8 C9 H9 124.3 . . ? N3 C20 C21 111.1(3) . . ? N3 C20 H20 124.5 . . ? C21 C20 H20 124.5 . . ? C8 C7 C6 107.4(3) . . ? C8 C7 H7 126.3 . . ? C6 C7 H7 126.3 . . ? C32 C31 C30 107.9(3) . . ? C32 C31 Fe2 69.9(2) . . ? C30 C31 Fe2 69.09(18) . . ? C32 C31 H31 126.1 . . ? C30 C31 H31 126.1 . . ? Fe2 C31 H31 126.5 . . ? C12 C13 C14 107.8(3) . . ? C12 C13 Fe1 69.66(19) . . ? C14 C13 Fe1 69.71(18) . . ? C12 C13 H13 126.1 . . ? C14 C13 H13 126.1 . . ? Fe1 C13 H13 126.1 . . ? C43 C42 C41 124.4(3) . . ? C43 C42 H42 117.8 . . ? C41 C42 H42 117.8 . . ? C13 C12 C11 108.4(3) . . ? C13 C12 Fe1 69.74(19) . . ? C11 C12 Fe1 69.52(18) . . ? C13 C12 H12 125.8 . . ? C11 C12 H12 125.8 . . ? Fe1 C12 H12 126.5 . . ? N4 C28 C27 110.9(3) . . ? N4 C28 H28 124.6 . . ? C27 C28 H28 124.6 . . ? N1 C1 C2 110.9(3) . . ? N1 C1 H1 124.5 . . ? C2 C1 H1 124.5 . . ? C27 C26 C25 107.6(3) . . ? C27 C26 H26 126.2 . . ? C25 C26 H26 126.2 . . ? O2 C41 C42 125.2(3) . . ? O2 C41 C44 115.6(3) . . ? C42 C41 C44 119.2(3) . . ? C21 C22 C23 107.7(3) . . ? C21 C22 H22 126.1 . . ? C23 C22 H22 126.1 . . ? C32 C33 C29 108.1(3) . . ? C32 C33 Fe2 69.79(18) . . ? C29 C33 Fe2 69.71(16) . . ? C32 C33 H33 125.9 . . ? C29 C33 H33 125.9 . . ? Fe2 C33 H33 126.2 . . ? C31 C32 C33 108.8(3) . . ? C31 C32 Fe2 69.89(19) . . ? C33 C32 Fe2 69.68(18) . . ? C31 C32 H32 125.6 . . ? C33 C32 H32 125.6 . . ? Fe2 C32 H32 126.4 . . ? C3 C2 C1 106.8(3) . . ? C3 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? C37 C38 C34 107.9(4) . . ? C37 C38 Fe2 69.9(2) . . ? C34 C38 Fe2 70.4(2) . . ? C37 C38 H38 126.1 . . ? C34 C38 H38 126.1 . . ? Fe2 C38 H38 125.2 . . ? C26 C27 C28 106.7(3) . . ? C26 C27 H27 126.7 . . ? C28 C27 H27 126.7 . . ? C22 C21 C20 106.5(3) . . ? C22 C21 H21 126.7 . . ? C20 C21 H21 126.7 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C38 C37 C36 108.9(4) . . ? C38 C37 Fe2 69.9(2) . . ? C36 C37 Fe2 70.1(2) . . ? C38 C37 H37 125.6 . . ? C36 C37 H37 125.6 . . ? Fe2 C37 H37 126.0 . . ? C15 C19 C18 107.7(4) . . ? C15 C19 Fe1 69.5(2) . . ? C18 C19 Fe1 69.3(2) . . ? C15 C19 H19 126.1 . . ? C18 C19 H19 126.1 . . ? Fe1 C19 H19 126.6 . . ? C36 C35 C34 107.3(4) . . ? C36 C35 Fe2 69.4(2) . . ? C34 C35 Fe2 69.7(2) . . ? C36 C35 H35 126.3 . . ? C34 C35 H35 126.3 . . ? Fe2 C35 H35 126.1 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C37 C36 C35 107.9(4) . . ? C37 C36 Fe2 69.5(2) . . ? C35 C36 Fe2 70.1(2) . . ? C37 C36 H36 126.1 . . ? C35 C36 H36 126.1 . . ? Fe2 C36 H36 125.9 . . ? C17 C16 C15 108.3(4) . . ? C17 C16 Fe1 70.1(2) . . ? C15 C16 Fe1 70.2(2) . . ? C17 C16 H16 125.8 . . ? C15 C16 H16 125.8 . . ? Fe1 C16 H16 125.4 . . ? Cl3 C40 Cl4 115.0(3) . . ? Cl3 C40 H40A 108.5 . . ? Cl4 C40 H40A 108.5 . . ? Cl3 C40 H40B 108.5 . . ? Cl4 C40 H40B 108.5 . . ? H40A C40 H40B 107.5 . . ? C16 C17 C18 107.9(4) . . ? C16 C17 Fe1 69.5(2) . . ? C18 C17 Fe1 69.9(2) . . ? C16 C17 H17 126.0 . . ? C18 C17 H17 126.0 . . ? Fe1 C17 H17 126.1 . . ? C19 C15 C16 107.9(4) . . ? C19 C15 Fe1 70.4(2) . . ? C16 C15 Fe1 69.2(2) . . ? C19 C15 H15 126.0 . . ? C16 C15 H15 126.0 . . ? Fe1 C15 H15 126.0 . . ? C17 C18 C19 108.1(4) . . ? C17 C18 Fe1 69.7(2) . . ? C19 C18 Fe1 70.2(2) . . ? C17 C18 H18 126.0 . . ? C19 C18 H18 126.0 . . ? Fe1 C18 H18 125.7 . . ? Cl2 C39 Cl1 116.3(4) . . ? Cl2 C39 H39A 108.2 . . ? Cl1 C39 H39A 108.2 . . ? Cl2 C39 H39B 108.2 . . ? Cl1 C39 H39B 108.2 . . ? H39A C39 H39B 107.4 . . ? 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 C38 C34 Fe2 C37 37.8(3) . . . . ? C35 C34 Fe2 C37 -81.8(3) . . . . ? C35 C34 Fe2 C38 -119.6(4) . . . . ? C38 C34 Fe2 C30 -121.5(3) . . . . ? C35 C34 Fe2 C30 118.9(3) . . . . ? C38 C34 Fe2 C36 81.7(3) . . . . ? C35 C34 Fe2 C36 -37.9(3) . . . . ? C38 C34 Fe2 C33 -46.2(6) . . . . ? C35 C34 Fe2 C33 -165.8(4) . . . . ? C38 C34 Fe2 C31 -163.8(2) . . . . ? C35 C34 Fe2 C31 76.6(3) . . . . ? C38 C34 Fe2 C35 119.6(4) . . . . ? C38 C34 Fe2 C32 163.4(4) . . . . ? C35 C34 Fe2 C32 43.8(6) . . . . ? C38 C34 Fe2 C29 -79.2(3) . . . . ? C35 C34 Fe2 C29 161.1(2) . . . . ? O1 Co1 N2 C9 64.5(2) . . . . ? N4 Co1 N2 C9 -26.3(2) . . . . ? O2 Co1 N2 C9 -79(3) . . . . ? N3 Co1 N2 C9 -115.0(2) . . . . ? N1 Co1 N2 C9 154.1(2) . . . . ? O1 Co1 N2 C6 -117.7(2) . . . . ? N4 Co1 N2 C6 151.5(2) . . . . ? O2 Co1 N2 C6 98(3) . . . . ? N3 Co1 N2 C6 62.7(2) . . . . ? N1 Co1 N2 C6 -28.2(2) . . . . ? N2 Co1 O1 C43 173.5(2) . . . . ? N4 Co1 O1 C43 -96.8(2) . . . . ? O2 Co1 O1 C43 -7.8(2) . . . . ? N3 Co1 O1 C43 -174(17) . . . . ? N1 Co1 O1 C43 84.4(2) . . . . ? O1 Co1 N3 C20 -123(3) . . . . ? N2 Co1 N3 C20 -109.9(3) . . . . ? N4 Co1 N3 C20 160.3(3) . . . . ? O2 Co1 N3 C20 71.4(3) . . . . ? N1 Co1 N3 C20 -20.9(3) . . . . ? O1 Co1 N3 C23 42(3) . . . . ? N2 Co1 N3 C23 55.2(2) . . . . ? N4 Co1 N3 C23 -34.5(2) . . . . ? O2 Co1 N3 C23 -123.5(2) . . . . ? N1 Co1 N3 C23 144.3(2) . . . . ? O1 Co1 N1 C1 -76.8(3) . . . . ? N2 Co1 N1 C1 -164.6(3) . . . . ? N4 Co1 N1 C1 179(100) . . . . ? O2 Co1 N1 C1 17.2(3) . . . . ? N3 Co1 N1 C1 105.2(3) . . . . ? O1 Co1 N1 C4 116.9(2) . . . . ? N2 Co1 N1 C4 29.2(2) . . . . ? N4 Co1 N1 C4 13(5) . . . . ? O2 Co1 N1 C4 -149.1(2) . . . . ? N3 Co1 N1 C4 -61.1(2) . . . . ? O1 Co1 N4 C28 23.4(3) . . . . ? N2 Co1 N4 C28 111.2(3) . . . . ? O2 Co1 N4 C28 -70.6(3) . . . . ? N3 Co1 N4 C28 -158.5(3) . . . . ? N1 Co1 N4 C28 127(5) . . . . ? O1 Co1 N4 C25 -148.9(2) . . . . ? N2 Co1 N4 C25 -61.2(2) . . . . ? O2 Co1 N4 C25 117.1(2) . . . . ? N3 Co1 N4 C25 29.1(2) . . . . ? N1 Co1 N4 C25 -45(5) . . . . ? O1 Co1 O2 C41 2.9(3) . . . . ? N2 Co1 O2 C41 147(2) . . . . ? N4 Co1 O2 C41 93.6(3) . . . . ? N3 Co1 O2 C41 -177.6(3) . . . . ? N1 Co1 O2 C41 -86.8(3) . . . . ? C28 N4 C25 C26 1.1(3) . . . . ? Co1 N4 C25 C26 174.6(2) . . . . ? C28 N4 C25 C24 173.9(3) . . . . ? Co1 N4 C25 C24 -12.6(4) . . . . ? C20 N3 C23 C24 -168.9(3) . . . . ? Co1 N3 C23 C24 23.8(4) . . . . ? C20 N3 C23 C22 1.5(3) . . . . ? Co1 N3 C23 C22 -165.8(2) . . . . ? N3 C23 C24 C25 5.5(4) . . . . ? C22 C23 C24 C25 -162.6(3) . . . . ? N3 C23 C24 C29 -178.5(3) . . . . ? C22 C23 C24 C29 13.4(5) . . . . ? N4 C25 C24 C23 -11.2(4) . . . . ? C26 C25 C24 C23 160.0(3) . . . . ? N4 C25 C24 C29 172.5(3) . . . . ? C26 C25 C24 C29 -16.2(4) . . . . ? C1 N1 C4 C5 174.3(3) . . . . ? Co1 N1 C4 C5 -17.4(4) . . . . ? C1 N1 C4 C3 -1.1(3) . . . . ? Co1 N1 C4 C3 167.3(2) . . . . ? N1 C4 C5 C6 -7.0(4) . . . . ? C3 C4 C5 C6 167.2(3) . . . . ? N1 C4 C5 C10 179.3(3) . . . . ? C3 C4 C5 C10 -6.5(5) . . . . ? C9 N2 C6 C5 -166.5(3) . . . . ? Co1 N2 C6 C5 15.4(4) . . . . ? C9 N2 C6 C7 0.4(3) . . . . ? Co1 N2 C6 C7 -177.65(19) . . . . ? C4 C5 C6 N2 8.3(4) . . . . ? C10 C5 C6 N2 -177.7(2) . . . . ? C4 C5 C6 C7 -156.1(3) . . . . ? C10 C5 C6 C7 17.9(4) . . . . ? C4 C5 C10 C11 40.8(4) . . . . ? C6 C5 C10 C11 -133.2(3) . . . . ? C4 C5 C10 C14 -144.7(3) . . . . ? C6 C5 C10 C14 41.3(4) . . . . ? C4 C5 C10 Fe1 -53.8(4) . . . . ? C6 C5 C10 Fe1 132.1(3) . . . . ? C16 Fe1 C10 C11 -164.5(2) . . . . ? C17 Fe1 C10 C11 159.5(4) . . . . ? C12 Fe1 C10 C11 37.49(19) . . . . ? C13 Fe1 C10 C11 81.1(2) . . . . ? C18 Fe1 C10 C11 -43.5(5) . . . . ? C15 Fe1 C10 C11 -121.5(2) . . . . ? C14 Fe1 C10 C11 118.4(3) . . . . ? C19 Fe1 C10 C11 -79.6(2) . . . . ? C16 Fe1 C10 C14 77.1(2) . . . . ? C11 Fe1 C10 C14 -118.4(3) . . . . ? C17 Fe1 C10 C14 41.0(5) . . . . ? C12 Fe1 C10 C14 -81.0(2) . . . . ? C13 Fe1 C10 C14 -37.29(19) . . . . ? C18 Fe1 C10 C14 -162.0(4) . . . . ? C15 Fe1 C10 C14 120.1(2) . . . . ? C19 Fe1 C10 C14 162.0(2) . . . . ? C16 Fe1 C10 C5 -40.9(3) . . . . ? C11 Fe1 C10 C5 123.6(3) . . . . ? C17 Fe1 C10 C5 -76.9(5) . . . . ? C12 Fe1 C10 C5 161.1(3) . . . . ? C13 Fe1 C10 C5 -155.3(3) . . . . ? C18 Fe1 C10 C5 80.0(6) . . . . ? C15 Fe1 C10 C5 2.1(3) . . . . ? C14 Fe1 C10 C5 -118.0(3) . . . . ? C19 Fe1 C10 C5 44.0(3) . . . . ? C23 C24 C29 C30 143.8(3) . . . . ? C25 C24 C29 C30 -39.9(4) . . . . ? C23 C24 C29 C33 -39.1(5) . . . . ? C25 C24 C29 C33 137.1(3) . . . . ? C23 C24 C29 Fe2 54.6(4) . . . . ? C25 C24 C29 Fe2 -129.2(3) . . . . ? C37 Fe2 C29 C30 -161.8(2) . . . . ? C38 Fe2 C29 C30 -120.1(2) . . . . ? C36 Fe2 C29 C30 163.0(4) . . . . ? C33 Fe2 C29 C30 118.2(2) . . . . ? C34 Fe2 C29 C30 -77.8(3) . . . . ? C31 Fe2 C29 C30 37.49(19) . . . . ? C35 Fe2 C29 C30 -42.2(5) . . . . ? C32 Fe2 C29 C30 80.7(2) . . . . ? C37 Fe2 C29 C33 80.0(2) . . . . ? C38 Fe2 C29 C33 121.8(2) . . . . ? C30 Fe2 C29 C33 -118.2(2) . . . . ? C36 Fe2 C29 C33 44.9(5) . . . . ? C34 Fe2 C29 C33 164.0(2) . . . . ? C31 Fe2 C29 C33 -80.7(2) . . . . ? C35 Fe2 C29 C33 -160.3(4) . . . . ? C32 Fe2 C29 C33 -37.43(19) . . . . ? C37 Fe2 C29 C24 -44.1(3) . . . . ? C38 Fe2 C29 C24 -2.4(3) . . . . ? C30 Fe2 C29 C24 117.7(3) . . . . ? C36 Fe2 C29 C24 -79.3(5) . . . . ? C33 Fe2 C29 C24 -124.1(3) . . . . ? C34 Fe2 C29 C24 39.9(3) . . . . ? C31 Fe2 C29 C24 155.2(3) . . . . ? C35 Fe2 C29 C24 75.5(5) . . . . ? C32 Fe2 C29 C24 -161.6(3) . . . . ? C14 C10 C11 C12 -0.8(3) . . . . ? C5 C10 C11 C12 174.5(3) . . . . ? Fe1 C10 C11 C12 -59.4(2) . . . . ? C14 C10 C11 Fe1 58.7(2) . . . . ? C5 C10 C11 Fe1 -126.0(3) . . . . ? C16 Fe1 C11 C12 160.7(5) . . . . ? C17 Fe1 C11 C12 -38.0(5) . . . . ? C13 Fe1 C11 C12 37.3(2) . . . . ? C18 Fe1 C11 C12 -75.8(3) . . . . ? C15 Fe1 C11 C12 -161.4(2) . . . . ? C14 Fe1 C11 C12 81.2(2) . . . . ? C19 Fe1 C11 C12 -118.8(2) . . . . ? C10 Fe1 C11 C12 119.7(3) . . . . ? C16 Fe1 C11 C10 41.0(5) . . . . ? C17 Fe1 C11 C10 -157.7(4) . . . . ? C12 Fe1 C11 C10 -119.7(3) . . . . ? C13 Fe1 C11 C10 -82.32(19) . . . . ? C18 Fe1 C11 C10 164.5(2) . . . . ? C15 Fe1 C11 C10 79.0(2) . . . . ? C14 Fe1 C11 C10 -38.47(17) . . . . ? C19 Fe1 C11 C10 121.5(2) . . . . ? Co1 O1 C43 C42 7.0(5) . . . . ? Co1 O1 C43 C45 -175.6(2) . . . . ? N1 C4 C3 C2 2.0(4) . . . . ? C5 C4 C3 C2 -173.0(3) . . . . ? C11 C10 C14 C13 0.4(3) . . . . ? C5 C10 C14 C13 -175.1(3) . . . . ? Fe1 C10 C14 C13 59.1(2) . . . . ? C11 C10 C14 Fe1 -58.7(2) . . . . ? C5 C10 C14 Fe1 125.8(3) . . . . ? C16 Fe1 C14 C13 118.9(2) . . . . ? C11 Fe1 C14 C13 -81.7(2) . . . . ? C17 Fe1 C14 C13 77.2(3) . . . . ? C12 Fe1 C14 C13 -37.8(2) . . . . ? C18 Fe1 C14 C13 46.2(5) . . . . ? C15 Fe1 C14 C13 159.8(2) . . . . ? C19 Fe1 C14 C13 -171.4(4) . . . . ? C10 Fe1 C14 C13 -119.8(3) . . . . ? C16 Fe1 C14 C10 -121.4(2) . . . . ? C11 Fe1 C14 C10 38.06(17) . . . . ? C17 Fe1 C14 C10 -163.0(2) . . . . ? C12 Fe1 C14 C10 82.02(19) . . . . ? C13 Fe1 C14 C10 119.8(3) . . . . ? C18 Fe1 C14 C10 166.0(4) . . . . ? C15 Fe1 C14 C10 -80.4(2) . . . . ? C19 Fe1 C14 C10 -51.6(5) . . . . ? C33 C29 C30 C31 -0.6(3) . . . . ? C24 C29 C30 C31 177.0(3) . . . . ? Fe2 C29 C30 C31 -59.7(2) . . . . ? C33 C29 C30 Fe2 59.1(2) . . . . ? C24 C29 C30 Fe2 -123.3(3) . . . . ? C37 Fe2 C30 C31 168.5(4) . . . . ? C38 Fe2 C30 C31 -160.7(2) . . . . ? C36 Fe2 C30 C31 -44.9(5) . . . . ? C33 Fe2 C30 C31 81.0(2) . . . . ? C34 Fe2 C30 C31 -119.1(2) . . . . ? C35 Fe2 C30 C31 -77.0(3) . . . . ? C32 Fe2 C30 C31 37.3(2) . . . . ? C29 Fe2 C30 C31 119.6(3) . . . . ? C37 Fe2 C30 C29 48.9(5) . . . . ? C38 Fe2 C30 C29 79.7(3) . . . . ? C36 Fe2 C30 C29 -164.5(4) . . . . ? C33 Fe2 C30 C29 -38.58(17) . . . . ? C34 Fe2 C30 C29 121.2(2) . . . . ? C31 Fe2 C30 C29 -119.6(3) . . . . ? C35 Fe2 C30 C29 163.4(2) . . . . ? C32 Fe2 C30 C29 -82.33(19) . . . . ? C6 N2 C9 C8 0.1(3) . . . . ? Co1 N2 C9 C8 178.2(2) . . . . ? C7 C8 C9 N2 -0.5(4) . . . . ? C23 N3 C20 C21 -0.4(4) . . . . ? Co1 N3 C20 C21 166.9(2) . . . . ? C9 C8 C7 C6 0.8(4) . . . . ? N2 C6 C7 C8 -0.8(3) . . . . ? C5 C6 C7 C8 165.6(3) . . . . ? C29 C30 C31 C32 0.5(4) . . . . ? Fe2 C30 C31 C32 -59.4(2) . . . . ? C29 C30 C31 Fe2 59.9(2) . . . . ? C37 Fe2 C31 C32 -49.9(5) . . . . ? C38 Fe2 C31 C32 168.8(4) . . . . ? C30 Fe2 C31 C32 119.3(3) . . . . ? C36 Fe2 C31 C32 -79.0(2) . . . . ? C33 Fe2 C31 C32 37.27(19) . . . . ? C34 Fe2 C31 C32 -161.2(2) . . . . ? C35 Fe2 C31 C32 -120.0(2) . . . . ? C29 Fe2 C31 C32 81.7(2) . . . . ? C37 Fe2 C31 C30 -169.3(4) . . . . ? C38 Fe2 C31 C30 49.5(5) . . . . ? C36 Fe2 C31 C30 161.7(2) . . . . ? C33 Fe2 C31 C30 -82.1(2) . . . . ? C34 Fe2 C31 C30 79.4(3) . . . . ? C35 Fe2 C31 C30 120.6(2) . . . . ? C32 Fe2 C31 C30 -119.3(3) . . . . ? C29 Fe2 C31 C30 -37.65(18) . . . . ? C10 C14 C13 C12 0.0(4) . . . . ? Fe1 C14 C13 C12 59.4(2) . . . . ? C10 C14 C13 Fe1 -59.4(2) . . . . ? C16 Fe1 C13 C12 162.1(2) . . . . ? C11 Fe1 C13 C12 -37.47(19) . . . . ? C17 Fe1 C13 C12 121.7(2) . . . . ? C18 Fe1 C13 C12 81.0(3) . . . . ? C15 Fe1 C13 C12 -171.0(4) . . . . ? C14 Fe1 C13 C12 -119.0(3) . . . . ? C19 Fe1 C13 C12 53.7(5) . . . . ? C10 Fe1 C13 C12 -81.3(2) . . . . ? C16 Fe1 C13 C14 -78.9(3) . . . . ? C11 Fe1 C13 C14 81.6(2) . . . . ? C17 Fe1 C13 C14 -119.3(2) . . . . ? C12 Fe1 C13 C14 119.0(3) . . . . ? C18 Fe1 C13 C14 -160.0(2) . . . . ? C15 Fe1 C13 C14 -51.9(5) . . . . ? C19 Fe1 C13 C14 172.7(4) . . . . ? C10 Fe1 C13 C14 37.74(18) . . . . ? O1 C43 C42 C41 1.0(6) . . . . ? C45 C43 C42 C41 -176.2(3) . . . . ? C14 C13 C12 C11 -0.5(4) . . . . ? Fe1 C13 C12 C11 59.0(2) . . . . ? C14 C13 C12 Fe1 -59.5(2) . . . . ? C10 C11 C12 C13 0.8(4) . . . . ? Fe1 C11 C12 C13 -59.1(2) . . . . ? C10 C11 C12 Fe1 59.9(2) . . . . ? C16 Fe1 C12 C13 -43.1(5) . . . . ? C11 Fe1 C12 C13 119.8(3) . . . . ? C17 Fe1 C12 C13 -75.1(3) . . . . ? C18 Fe1 C12 C13 -117.0(2) . . . . ? C15 Fe1 C12 C13 170.4(4) . . . . ? C14 Fe1 C12 C13 37.84(19) . . . . ? C19 Fe1 C12 C13 -158.4(2) . . . . ? C10 Fe1 C12 C13 82.3(2) . . . . ? C16 Fe1 C12 C11 -162.9(4) . . . . ? C17 Fe1 C12 C11 165.1(2) . . . . ? C13 Fe1 C12 C11 -119.8(3) . . . . ? C18 Fe1 C12 C11 123.2(2) . . . . ? C15 Fe1 C12 C11 50.6(5) . . . . ? C14 Fe1 C12 C11 -81.9(2) . . . . ? C19 Fe1 C12 C11 81.8(2) . . . . ? C10 Fe1 C12 C11 -37.50(18) . . . . ? C25 N4 C28 C27 -1.6(4) . . . . ? Co1 N4 C28 C27 -175.2(2) . . . . ? C4 N1 C1 C2 -0.2(4) . . . . ? Co1 N1 C1 C2 -168.7(2) . . . . ? N4 C25 C26 C27 -0.2(4) . . . . ? C24 C25 C26 C27 -172.5(3) . . . . ? Co1 O2 C41 C42 3.2(5) . . . . ? Co1 O2 C41 C44 -176.3(3) . . . . ? C43 C42 C41 O2 -6.6(6) . . . . ? C43 C42 C41 C44 172.9(4) . . . . ? C24 C23 C22 C21 167.6(3) . . . . ? N3 C23 C22 C21 -2.0(4) . . . . ? C30 C29 C33 C32 0.5(3) . . . . ? C24 C29 C33 C32 -176.9(3) . . . . ? Fe2 C29 C33 C32 59.4(2) . . . . ? C30 C29 C33 Fe2 -58.9(2) . . . . ? C24 C29 C33 Fe2 123.6(3) . . . . ? C37 Fe2 C33 C32 120.3(2) . . . . ? C38 Fe2 C33 C32 162.3(2) . . . . ? C30 Fe2 C33 C32 -81.0(2) . . . . ? C36 Fe2 C33 C32 77.6(3) . . . . ? C34 Fe2 C33 C32 -163.0(5) . . . . ? C31 Fe2 C33 C32 -36.9(2) . . . . ? C35 Fe2 C33 C32 41.9(5) . . . . ? C29 Fe2 C33 C32 -119.3(3) . . . . ? C37 Fe2 C33 C29 -120.4(2) . . . . ? C38 Fe2 C33 C29 -78.4(2) . . . . ? C30 Fe2 C33 C29 38.38(17) . . . . ? C36 Fe2 C33 C29 -163.1(2) . . . . ? C34 Fe2 C33 C29 -43.7(6) . . . . ? C31 Fe2 C33 C29 82.39(19) . . . . ? C35 Fe2 C33 C29 161.2(4) . . . . ? C32 Fe2 C33 C29 119.3(3) . . . . ? C30 C31 C32 C33 -0.1(4) . . . . ? Fe2 C31 C32 C33 -59.0(2) . . . . ? C30 C31 C32 Fe2 58.9(2) . . . . ? C29 C33 C32 C31 -0.2(4) . . . . ? Fe2 C33 C32 C31 59.1(2) . . . . ? C29 C33 C32 Fe2 -59.4(2) . . . . ? C37 Fe2 C32 C31 160.3(2) . . . . ? C38 Fe2 C32 C31 -168.0(4) . . . . ? C30 Fe2 C32 C31 -37.85(19) . . . . ? C36 Fe2 C32 C31 119.0(2) . . . . ? C33 Fe2 C32 C31 -120.1(3) . . . . ? C34 Fe2 C32 C31 45.3(5) . . . . ? C35 Fe2 C32 C31 77.1(3) . . . . ? C29 Fe2 C32 C31 -82.0(2) . . . . ? C37 Fe2 C32 C33 -79.7(3) . . . . ? C38 Fe2 C32 C33 -47.9(5) . . . . ? C30 Fe2 C32 C33 82.2(2) . . . . ? C36 Fe2 C32 C33 -120.9(2) . . . . ? C34 Fe2 C32 C33 165.3(4) . . . . ? C31 Fe2 C32 C33 120.1(3) . . . . ? C35 Fe2 C32 C33 -162.8(2) . . . . ? C29 Fe2 C32 C33 38.03(19) . . . . ? C4 C3 C2 C1 -2.0(4) . . . . ? N1 C1 C2 C3 1.4(4) . . . . ? C35 C34 C38 C37 -1.1(5) . . . . ? Fe2 C34 C38 C37 -60.1(3) . . . . ? C35 C34 C38 Fe2 59.0(3) . . . . ? C30 Fe2 C38 C37 -164.2(2) . . . . ? C36 Fe2 C38 C37 37.3(3) . . . . ? C33 Fe2 C38 C37 -78.5(3) . . . . ? C34 Fe2 C38 C37 118.5(4) . . . . ? C31 Fe2 C38 C37 159.2(4) . . . . ? C35 Fe2 C38 C37 81.0(3) . . . . ? C32 Fe2 C38 C37 -42.6(6) . . . . ? C29 Fe2 C38 C37 -121.4(3) . . . . ? C37 Fe2 C38 C34 -118.5(4) . . . . ? C30 Fe2 C38 C34 77.3(3) . . . . ? C36 Fe2 C38 C34 -81.2(3) . . . . ? C33 Fe2 C38 C34 163.0(2) . . . . ? C31 Fe2 C38 C34 40.7(6) . . . . ? C35 Fe2 C38 C34 -37.5(3) . . . . ? C32 Fe2 C38 C34 -161.1(4) . . . . ? C29 Fe2 C38 C34 120.2(3) . . . . ? C25 C26 C27 C28 -0.8(4) . . . . ? N4 C28 C27 C26 1.5(4) . . . . ? C23 C22 C21 C20 1.7(4) . . . . ? N3 C20 C21 C22 -0.8(4) . . . . ? C34 C38 C37 C36 0.9(5) . . . . ? Fe2 C38 C37 C36 -59.5(3) . . . . ? C34 C38 C37 Fe2 60.4(3) . . . . ? C30 Fe2 C37 C38 41.4(6) . . . . ? C36 Fe2 C37 C38 -119.9(4) . . . . ? C33 Fe2 C37 C38 121.4(3) . . . . ? C34 Fe2 C37 C38 -38.1(3) . . . . ? C31 Fe2 C37 C38 -159.4(4) . . . . ? C35 Fe2 C37 C38 -82.1(3) . . . . ? C32 Fe2 C37 C38 164.0(3) . . . . ? C29 Fe2 C37 C38 78.0(3) . . . . ? C38 Fe2 C37 C36 119.9(4) . . . . ? C30 Fe2 C37 C36 161.3(4) . . . . ? C33 Fe2 C37 C36 -118.7(3) . . . . ? C34 Fe2 C37 C36 81.8(3) . . . . ? C31 Fe2 C37 C36 -39.5(6) . . . . ? C35 Fe2 C37 C36 37.8(3) . . . . ? C32 Fe2 C37 C36 -76.1(3) . . . . ? C29 Fe2 C37 C36 -162.1(2) . . . . ? C16 Fe1 C19 C15 37.9(3) . . . . ? C11 Fe1 C19 C15 -120.7(2) . . . . ? C17 Fe1 C19 C15 81.6(3) . . . . ? C12 Fe1 C19 C15 -164.2(2) . . . . ? C13 Fe1 C19 C15 156.7(4) . . . . ? C18 Fe1 C19 C15 119.2(4) . . . . ? C14 Fe1 C19 C15 -38.2(6) . . . . ? C10 Fe1 C19 C15 -77.6(3) . . . . ? C16 Fe1 C19 C18 -81.3(3) . . . . ? C11 Fe1 C19 C18 120.1(3) . . . . ? C17 Fe1 C19 C18 -37.7(3) . . . . ? C12 Fe1 C19 C18 76.6(3) . . . . ? C13 Fe1 C19 C18 37.5(5) . . . . ? C15 Fe1 C19 C18 -119.2(4) . . . . ? C14 Fe1 C19 C18 -157.4(4) . . . . ? C10 Fe1 C19 C18 163.2(2) . . . . ? C38 C34 C35 C36 0.8(5) . . . . ? Fe2 C34 C35 C36 59.5(3) . . . . ? C38 C34 C35 Fe2 -58.7(3) . . . . ? C37 Fe2 C35 C36 -37.7(3) . . . . ? C38 Fe2 C35 C36 -81.2(3) . . . . ? C30 Fe2 C35 C36 161.9(2) . . . . ? C33 Fe2 C35 C36 49.0(6) . . . . ? C34 Fe2 C35 C36 -118.5(4) . . . . ? C31 Fe2 C35 C36 120.4(3) . . . . ? C32 Fe2 C35 C36 79.6(3) . . . . ? C29 Fe2 C35 C36 -166.9(4) . . . . ? C37 Fe2 C35 C34 80.8(3) . . . . ? C38 Fe2 C35 C34 37.3(3) . . . . ? C30 Fe2 C35 C34 -79.6(3) . . . . ? C36 Fe2 C35 C34 118.5(4) . . . . ? C33 Fe2 C35 C34 167.6(4) . . . . ? C31 Fe2 C35 C34 -121.0(3) . . . . ? C32 Fe2 C35 C34 -161.9(3) . . . . ? C29 Fe2 C35 C34 -48.3(6) . . . . ? C38 C37 C36 C35 -0.5(5) . . . . ? Fe2 C37 C36 C35 -59.8(3) . . . . ? C38 C37 C36 Fe2 59.4(3) . . . . ? C34 C35 C36 C37 -0.2(5) . . . . ? Fe2 C35 C36 C37 59.4(3) . . . . ? C34 C35 C36 Fe2 -59.6(3) . . . . ? C38 Fe2 C36 C37 -37.1(3) . . . . ? C30 Fe2 C36 C37 -163.1(4) . . . . ? C33 Fe2 C36 C37 80.9(3) . . . . ? C34 Fe2 C36 C37 -80.9(3) . . . . ? C31 Fe2 C36 C37 164.1(3) . . . . ? C35 Fe2 C36 C37 -119.0(4) . . . . ? C32 Fe2 C36 C37 122.6(3) . . . . ? C29 Fe2 C36 C37 47.3(5) . . . . ? C37 Fe2 C36 C35 119.0(4) . . . . ? C38 Fe2 C36 C35 81.9(3) . . . . ? C30 Fe2 C36 C35 -44.1(5) . . . . ? C33 Fe2 C36 C35 -160.1(2) . . . . ? C34 Fe2 C36 C35 38.1(3) . . . . ? C31 Fe2 C36 C35 -76.9(3) . . . . ? C32 Fe2 C36 C35 -118.5(3) . . . . ? C29 Fe2 C36 C35 166.3(4) . . . . ? C11 Fe1 C16 C17 169.9(4) . . . . ? C12 Fe1 C16 C17 -44.2(6) . . . . ? C13 Fe1 C16 C17 -75.6(3) . . . . ? C18 Fe1 C16 C17 37.7(3) . . . . ? C15 Fe1 C16 C17 119.1(4) . . . . ? C14 Fe1 C16 C17 -117.4(3) . . . . ? C19 Fe1 C16 C17 81.6(3) . . . . ? C10 Fe1 C16 C17 -159.5(2) . . . . ? C11 Fe1 C16 C15 50.8(6) . . . . ? C17 Fe1 C16 C15 -119.1(4) . . . . ? C12 Fe1 C16 C15 -163.3(4) . . . . ? C13 Fe1 C16 C15 165.4(2) . . . . ? C18 Fe1 C16 C15 -81.4(3) . . . . ? C14 Fe1 C16 C15 123.5(2) . . . . ? C19 Fe1 C16 C15 -37.5(2) . . . . ? C10 Fe1 C16 C15 81.5(3) . . . . ? C15 C16 C17 C18 0.4(5) . . . . ? Fe1 C16 C17 C18 -59.6(3) . . . . ? C15 C16 C17 Fe1 60.0(3) . . . . ? C11 Fe1 C17 C16 -170.2(4) . . . . ? C12 Fe1 C17 C16 161.6(3) . . . . ? C13 Fe1 C17 C16 121.0(3) . . . . ? C18 Fe1 C17 C16 -119.1(4) . . . . ? C15 Fe1 C17 C16 -37.8(3) . . . . ? C14 Fe1 C17 C16 79.9(3) . . . . ? C19 Fe1 C17 C16 -81.3(3) . . . . ? C10 Fe1 C17 C16 49.8(5) . . . . ? C16 Fe1 C17 C18 119.1(4) . . . . ? C11 Fe1 C17 C18 -51.2(6) . . . . ? C12 Fe1 C17 C18 -79.3(3) . . . . ? C13 Fe1 C17 C18 -119.9(3) . . . . ? C15 Fe1 C17 C18 81.2(3) . . . . ? C14 Fe1 C17 C18 -161.1(2) . . . . ? C19 Fe1 C17 C18 37.8(3) . . . . ? C10 Fe1 C17 C18 168.9(3) . . . . ? C18 C19 C15 C16 -0.3(4) . . . . ? Fe1 C19 C15 C16 -59.3(3) . . . . ? C18 C19 C15 Fe1 59.0(3) . . . . ? C17 C16 C15 C19 -0.1(5) . . . . ? Fe1 C16 C15 C19 60.0(3) . . . . ? C17 C16 C15 Fe1 -60.0(3) . . . . ? C16 Fe1 C15 C19 -119.0(4) . . . . ? C11 Fe1 C15 C19 79.9(3) . . . . ? C17 Fe1 C15 C19 -81.4(3) . . . . ? C12 Fe1 C15 C19 41.9(5) . . . . ? C13 Fe1 C15 C19 -155.6(4) . . . . ? C18 Fe1 C15 C19 -37.7(3) . . . . ? C14 Fe1 C15 C19 166.1(2) . . . . ? C10 Fe1 C15 C19 122.6(2) . . . . ? C11 Fe1 C15 C16 -161.1(3) . . . . ? C17 Fe1 C15 C16 37.6(3) . . . . ? C12 Fe1 C15 C16 161.0(4) . . . . ? C13 Fe1 C15 C16 -36.5(5) . . . . ? C18 Fe1 C15 C16 81.3(3) . . . . ? C14 Fe1 C15 C16 -74.9(3) . . . . ? C19 Fe1 C15 C16 119.0(4) . . . . ? C10 Fe1 C15 C16 -118.3(3) . . . . ? C16 C17 C18 C19 -0.6(5) . . . . ? Fe1 C17 C18 C19 -60.0(3) . . . . ? C16 C17 C18 Fe1 59.4(3) . . . . ? C15 C19 C18 C17 0.5(4) . . . . ? Fe1 C19 C18 C17 59.6(3) . . . . ? C15 C19 C18 Fe1 -59.1(3) . . . . ? C16 Fe1 C18 C17 -37.6(3) . . . . ? C11 Fe1 C18 C17 160.3(2) . . . . ? C12 Fe1 C18 C17 118.8(3) . . . . ? C13 Fe1 C18 C17 76.5(3) . . . . ? C15 Fe1 C18 C17 -81.6(3) . . . . ? C14 Fe1 C18 C17 43.4(5) . . . . ? C19 Fe1 C18 C17 -119.0(4) . . . . ? C10 Fe1 C18 C17 -166.6(4) . . . . ? C16 Fe1 C18 C19 81.4(3) . . . . ? C11 Fe1 C18 C19 -80.6(3) . . . . ? C17 Fe1 C18 C19 119.0(4) . . . . ? C12 Fe1 C18 C19 -122.1(3) . . . . ? C13 Fe1 C18 C19 -164.5(2) . . . . ? C15 Fe1 C18 C19 37.4(3) . . . . ? C14 Fe1 C18 C19 162.4(3) . . . . ? C10 Fe1 C18 C19 -47.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.902 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.998 _refine_diff_density_min -0.648 _refine_diff_density_rms 0.075 ###############################################END data_5 _database_code_depnum_ccdc_archive 'CCDC 857302' #TrackingRef '- CIF-ALL.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C20 H18 Fe N2 O' _chemical_formula_sum 'C20 H18 Fe N2 O' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour red _diffrn_ambient_temperature 293(2) _chemical_formula_weight 358.21 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' Fe Fe 0.3463 0.8444 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_int_tables_number 14 _chemical_absolute_configuration ? 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 8.2824(7) _cell_length_b 10.4313(9) _cell_length_c 18.7779(18) _cell_angle_alpha 90.00 _cell_angle_beta 101.022(9) _cell_angle_gamma 90.00 _cell_volume 1592.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4371 _cell_measurement_theta_min 3.874 _cell_measurement_theta_max 29.330 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 0.955 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_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 9135 _diffrn_reflns_av_R_equivalents 0.0143 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.95 _diffrn_reflns_theta_max 29.33 _reflns_number_total 3790 _reflns_number_gt 3406 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0315P)^2^+0.5704P] 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 riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.433(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 3790 _refine_ls_number_parameters 219 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0345 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0747 _refine_ls_wR_factor_gt 0.0720 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _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 0.95923(3) 0.09124(2) 0.207746(11) 0.03294(9) Uani 1 1 d . . . N1 N 0.67856(16) 0.29359(14) -0.03444(7) 0.0378(3) Uani 1 1 d . . . H1 H 0.6726 0.3751 -0.0413 0.045 Uiso 1 1 calc R . . N2 N 0.78194(15) 0.51264(12) 0.02835(7) 0.0352(3) Uani 1 1 d . . . O1 O 0.76481(16) 0.73236(11) 0.00351(7) 0.0492(3) Uani 1 1 d . . . C5 C 0.88360(17) 0.30565(14) 0.07916(7) 0.0301(3) Uani 1 1 d . . . C4 C 0.89006(18) 0.43764(15) 0.07861(8) 0.0328(3) Uani 1 1 d . . . C3 C 1.01003(19) 0.52197(15) 0.12134(8) 0.0370(3) Uani 1 1 d . . . H3 H 1.0954 0.4975 0.1586 0.044 Uiso 1 1 calc R . . C7 C 0.7506(2) 0.10388(16) 0.01271(9) 0.0426(4) Uani 1 1 d . . . H7 H 0.8009 0.0390 0.0430 0.051 Uiso 1 1 calc R . . C6 C 0.77689(17) 0.23411(15) 0.02311(8) 0.0319(3) Uani 1 1 d . . . C10 C 0.99545(17) 0.23552(15) 0.13632(8) 0.0320(3) Uani 1 1 d . . . C11 C 1.0898(2) 0.12395(17) 0.12759(9) 0.0403(4) Uani 1 1 d . . . H11 H 1.0821 0.0761 0.0853 0.048 Uiso 1 1 calc R . . C14 C 1.0434(2) 0.27486(16) 0.21028(8) 0.0380(3) Uani 1 1 d . . . H14 H 0.9997 0.3436 0.2318 0.046 Uiso 1 1 calc R . . C8 C 0.6352(2) 0.08723(17) -0.05125(10) 0.0481(4) Uani 1 1 d . . . H8 H 0.5950 0.0094 -0.0713 0.058 Uiso 1 1 calc R . . C1 C 0.8336(2) 0.62989(15) 0.04038(9) 0.0371(3) Uani 1 1 d . . . C13 C 1.1678(2) 0.19178(19) 0.24499(10) 0.0469(4) Uani 1 1 d . . . H13 H 1.2218 0.1973 0.2931 0.056 Uiso 1 1 calc R . . C12 C 1.1967(2) 0.09867(19) 0.19423(10) 0.0494(4) Uani 1 1 d . . . H12 H 1.2729 0.0323 0.2031 0.059 Uiso 1 1 calc R . . C20 C 0.6361(2) 0.7039(2) -0.05683(11) 0.0566(5) Uani 1 1 d . . . H20A H 0.6813 0.6601 -0.0935 0.085 Uiso 1 1 calc R . . H20B H 0.5852 0.7823 -0.0764 0.085 Uiso 1 1 calc R . . H20C H 0.5555 0.6504 -0.0411 0.085 Uiso 1 1 calc R . . C2 C 0.9750(2) 0.64247(17) 0.09717(9) 0.0410(4) Uani 1 1 d . . . H2 H 1.0305 0.7174 0.1138 0.049 Uiso 1 1 calc R . . C16 C 0.9215(3) -0.08762(18) 0.24561(12) 0.0566(5) Uani 1 1 d . . . H16 H 0.9979 -0.1539 0.2531 0.068 Uiso 1 1 calc R . . C18 C 0.7729(3) 0.08775(19) 0.26462(11) 0.0539(5) Uani 1 1 d . . . H18 H 0.7332 0.1578 0.2866 0.065 Uiso 1 1 calc R . . C19 C 0.7170(2) 0.0459(2) 0.19283(11) 0.0528(5) Uani 1 1 d . . . H19 H 0.6338 0.0837 0.1591 0.063 Uiso 1 1 calc R . . C15 C 0.8086(3) -0.06300(18) 0.18105(11) 0.0536(5) Uani 1 1 d . . . H15 H 0.7966 -0.1101 0.1383 0.064 Uiso 1 1 calc R . . C9 C 0.5923(2) 0.20536(18) -0.07885(9) 0.0448(4) Uani 1 1 d . . . H9 H 0.5166 0.2226 -0.1211 0.054 Uiso 1 1 calc R . . C17 C 0.8987(3) 0.00550(19) 0.29682(10) 0.0551(5) Uani 1 1 d . . . H17 H 0.9574 0.0113 0.3442 0.066 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 0.03644(13) 0.03122(14) 0.03012(13) 0.00247(8) 0.00372(9) 0.00343(9) N1 0.0406(7) 0.0363(7) 0.0332(7) 0.0032(5) -0.0010(5) -0.0043(6) N2 0.0375(6) 0.0314(7) 0.0361(7) 0.0023(5) 0.0052(5) 0.0005(5) O1 0.0545(7) 0.0321(6) 0.0585(8) 0.0057(5) 0.0048(6) 0.0038(5) C5 0.0298(7) 0.0338(8) 0.0268(7) 0.0006(6) 0.0059(5) -0.0007(6) C4 0.0340(7) 0.0345(8) 0.0304(7) 0.0003(6) 0.0071(6) -0.0019(6) C3 0.0382(8) 0.0375(9) 0.0348(8) -0.0025(6) 0.0061(6) -0.0048(7) C7 0.0533(10) 0.0330(9) 0.0378(9) -0.0012(7) -0.0004(7) 0.0005(7) C6 0.0331(7) 0.0338(8) 0.0285(7) 0.0008(6) 0.0055(6) -0.0005(6) C10 0.0317(7) 0.0347(8) 0.0292(7) 0.0016(6) 0.0048(6) -0.0022(6) C11 0.0382(8) 0.0476(10) 0.0363(8) 0.0026(7) 0.0100(7) 0.0077(7) C14 0.0420(8) 0.0381(9) 0.0322(8) -0.0003(6) 0.0025(6) -0.0068(7) C8 0.0579(10) 0.0417(10) 0.0406(9) -0.0100(7) -0.0010(8) -0.0073(8) C1 0.0404(8) 0.0312(8) 0.0415(8) 0.0017(6) 0.0125(7) 0.0026(7) C13 0.0393(8) 0.0591(12) 0.0373(9) 0.0066(8) -0.0050(7) -0.0047(8) C12 0.0339(8) 0.0630(12) 0.0498(10) 0.0106(9) 0.0045(7) 0.0115(8) C20 0.0524(10) 0.0475(11) 0.0654(13) 0.0143(9) -0.0002(9) 0.0053(9) C2 0.0434(8) 0.0356(9) 0.0447(9) -0.0059(7) 0.0101(7) -0.0068(7) C16 0.0741(13) 0.0339(9) 0.0611(12) 0.0118(8) 0.0107(10) 0.0029(9) C18 0.0617(11) 0.0492(11) 0.0588(12) 0.0020(9) 0.0319(10) -0.0036(9) C19 0.0400(9) 0.0532(11) 0.0635(12) 0.0125(9) 0.0062(8) -0.0075(8) C15 0.0697(12) 0.0401(10) 0.0500(11) -0.0023(8) 0.0089(9) -0.0146(9) C9 0.0469(9) 0.0511(10) 0.0323(8) -0.0011(7) -0.0029(7) -0.0068(8) C17 0.0769(13) 0.0496(11) 0.0388(9) 0.0107(8) 0.0110(9) -0.0087(10) _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 C13 2.0278(17) . ? Fe1 C19 2.0281(18) . ? Fe1 C12 2.0322(17) . ? Fe1 C14 2.0356(17) . ? Fe1 C18 2.0378(19) . ? Fe1 C15 2.0390(19) . ? Fe1 C16 2.0419(18) . ? Fe1 C17 2.0422(18) . ? Fe1 C11 2.0428(16) . ? Fe1 C10 2.0755(15) . ? N1 C9 1.351(2) . ? N1 C6 1.3710(19) . ? N2 C1 1.301(2) . ? N2 C4 1.4076(19) . ? O1 C1 1.340(2) . ? O1 C20 1.430(2) . ? C5 C4 1.378(2) . ? C5 C6 1.446(2) . ? C5 C10 1.471(2) . ? C4 C3 1.449(2) . ? C3 C2 1.349(2) . ? C7 C6 1.384(2) . ? C7 C8 1.395(2) . ? C10 C11 1.429(2) . ? C10 C14 1.430(2) . ? C11 C12 1.413(2) . ? C14 C13 1.408(2) . ? C8 C9 1.357(3) . ? C1 C2 1.431(2) . ? C13 C12 1.413(3) . ? C16 C17 1.405(3) . ? C16 C15 1.406(3) . ? C18 C17 1.395(3) . ? C18 C19 1.409(3) . ? C19 C15 1.407(3) . ? 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 C13 Fe1 C19 157.43(8) . . ? C13 Fe1 C12 40.73(8) . . ? C19 Fe1 C12 161.30(9) . . ? C13 Fe1 C14 40.54(7) . . ? C19 Fe1 C14 123.22(8) . . ? C12 Fe1 C14 68.40(8) . . ? C13 Fe1 C18 120.60(8) . . ? C19 Fe1 C18 40.54(8) . . ? C12 Fe1 C18 156.06(9) . . ? C14 Fe1 C18 107.14(7) . . ? C13 Fe1 C15 159.05(8) . . ? C19 Fe1 C15 40.47(8) . . ? C12 Fe1 C15 124.11(9) . . ? C14 Fe1 C15 159.85(8) . . ? C18 Fe1 C15 68.02(8) . . ? C13 Fe1 C16 121.98(8) . . ? C19 Fe1 C16 67.77(9) . . ? C12 Fe1 C16 107.14(9) . . ? C14 Fe1 C16 157.84(8) . . ? C18 Fe1 C16 67.63(9) . . ? C15 Fe1 C16 40.30(8) . . ? C13 Fe1 C17 105.70(8) . . ? C19 Fe1 C17 67.63(8) . . ? C12 Fe1 C17 120.94(8) . . ? C14 Fe1 C17 121.98(7) . . ? C18 Fe1 C17 39.98(8) . . ? C15 Fe1 C17 67.74(8) . . ? C16 Fe1 C17 40.24(8) . . ? C13 Fe1 C11 68.39(7) . . ? C19 Fe1 C11 125.89(8) . . ? C12 Fe1 C11 40.57(7) . . ? C14 Fe1 C11 68.47(7) . . ? C18 Fe1 C11 161.72(8) . . ? C15 Fe1 C11 109.62(8) . . ? C16 Fe1 C11 123.16(8) . . ? C17 Fe1 C11 157.54(8) . . ? C13 Fe1 C10 68.22(6) . . ? C19 Fe1 C10 109.95(7) . . ? C12 Fe1 C10 68.21(7) . . ? C14 Fe1 C10 40.68(6) . . ? C18 Fe1 C10 124.69(7) . . ? C15 Fe1 C10 124.79(7) . . ? C16 Fe1 C10 159.76(8) . . ? C17 Fe1 C10 159.29(7) . . ? C11 Fe1 C10 40.58(6) . . ? C9 N1 C6 110.03(14) . . ? C1 N2 C4 105.07(13) . . ? C1 O1 C20 115.02(14) . . ? C4 C5 C6 121.97(13) . . ? C4 C5 C10 118.84(13) . . ? C6 C5 C10 119.10(13) . . ? C5 C4 N2 122.66(13) . . ? C5 C4 C3 128.74(14) . . ? N2 C4 C3 108.35(13) . . ? C2 C3 C4 107.38(14) . . ? C6 C7 C8 107.88(15) . . ? N1 C6 C7 106.22(14) . . ? N1 C6 C5 121.91(14) . . ? C7 C6 C5 131.86(14) . . ? C11 C10 C14 106.80(14) . . ? C11 C10 C5 127.10(14) . . ? C14 C10 C5 125.80(14) . . ? C11 C10 Fe1 68.48(9) . . ? C14 C10 Fe1 68.16(9) . . ? C5 C10 Fe1 133.10(10) . . ? C12 C11 C10 108.33(15) . . ? C12 C11 Fe1 69.31(10) . . ? C10 C11 Fe1 70.94(9) . . ? C13 C14 C10 108.41(15) . . ? C13 C14 Fe1 69.43(10) . . ? C10 C14 Fe1 71.16(9) . . ? C9 C8 C7 107.56(15) . . ? N2 C1 O1 124.51(15) . . ? N2 C1 C2 114.25(15) . . ? O1 C1 C2 121.24(15) . . ? C14 C13 C12 108.31(15) . . ? C14 C13 Fe1 70.03(9) . . ? C12 C13 Fe1 69.80(10) . . ? C11 C12 C13 108.12(15) . . ? C11 C12 Fe1 70.12(9) . . ? C13 C12 Fe1 69.47(10) . . ? C3 C2 C1 104.96(15) . . ? C17 C16 C15 108.04(18) . . ? C17 C16 Fe1 69.89(10) . . ? C15 C16 Fe1 69.74(10) . . ? C17 C18 C19 107.82(18) . . ? C17 C18 Fe1 70.18(11) . . ? C19 C18 Fe1 69.36(11) . . ? C15 C19 C18 108.19(18) . . ? C15 C19 Fe1 70.18(11) . . ? C18 C19 Fe1 70.10(11) . . ? C16 C15 C19 107.56(18) . . ? C16 C15 Fe1 69.96(11) . . ? C19 C15 Fe1 69.35(11) . . ? N1 C9 C8 108.29(15) . . ? C18 C17 C16 108.39(18) . . ? C18 C17 Fe1 69.84(10) . . ? C16 C17 Fe1 69.87(11) . . ? 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 C6 C5 C4 N2 6.9(2) . . . . ? C10 C5 C4 N2 -176.57(13) . . . . ? C6 C5 C4 C3 -166.76(14) . . . . ? C10 C5 C4 C3 9.8(2) . . . . ? C1 N2 C4 C5 -174.74(14) . . . . ? C1 N2 C4 C3 0.06(16) . . . . ? C5 C4 C3 C2 174.13(15) . . . . ? N2 C4 C3 C2 -0.25(17) . . . . ? C9 N1 C6 C7 0.71(18) . . . . ? C9 N1 C6 C5 179.68(14) . . . . ? C8 C7 C6 N1 -0.3(2) . . . . ? C8 C7 C6 C5 -179.17(16) . . . . ? C4 C5 C6 N1 1.3(2) . . . . ? C10 C5 C6 N1 -175.24(13) . . . . ? C4 C5 C6 C7 179.94(17) . . . . ? C10 C5 C6 C7 3.4(2) . . . . ? C4 C5 C10 C11 -135.62(16) . . . . ? C6 C5 C10 C11 41.0(2) . . . . ? C4 C5 C10 C14 37.2(2) . . . . ? C6 C5 C10 C14 -146.13(15) . . . . ? C4 C5 C10 Fe1 129.92(14) . . . . ? C6 C5 C10 Fe1 -53.5(2) . . . . ? C13 Fe1 C10 C11 81.76(11) . . . . ? C19 Fe1 C10 C11 -122.33(11) . . . . ? C12 Fe1 C10 C11 37.74(10) . . . . ? C14 Fe1 C10 C11 119.52(13) . . . . ? C18 Fe1 C10 C11 -165.28(11) . . . . ? C15 Fe1 C10 C11 -79.49(12) . . . . ? C16 Fe1 C10 C11 -42.6(2) . . . . ? C17 Fe1 C10 C11 158.3(2) . . . . ? C13 Fe1 C10 C14 -37.76(10) . . . . ? C19 Fe1 C10 C14 118.15(11) . . . . ? C12 Fe1 C10 C14 -81.78(11) . . . . ? C18 Fe1 C10 C14 75.20(12) . . . . ? C15 Fe1 C10 C14 160.99(11) . . . . ? C16 Fe1 C10 C14 -162.2(2) . . . . ? C17 Fe1 C10 C14 38.8(2) . . . . ? C11 Fe1 C10 C14 -119.52(13) . . . . ? C13 Fe1 C10 C5 -156.97(17) . . . . ? C19 Fe1 C10 C5 -1.06(17) . . . . ? C12 Fe1 C10 C5 159.01(17) . . . . ? C14 Fe1 C10 C5 -119.21(18) . . . . ? C18 Fe1 C10 C5 -44.01(18) . . . . ? C15 Fe1 C10 C5 41.78(18) . . . . ? C16 Fe1 C10 C5 78.6(3) . . . . ? C17 Fe1 C10 C5 -80.4(3) . . . . ? C11 Fe1 C10 C5 121.27(19) . . . . ? C14 C10 C11 C12 -1.92(18) . . . . ? C5 C10 C11 C12 172.04(15) . . . . ? Fe1 C10 C11 C12 -59.46(12) . . . . ? C14 C10 C11 Fe1 57.53(10) . . . . ? C5 C10 C11 Fe1 -128.51(15) . . . . ? C13 Fe1 C11 C12 37.76(11) . . . . ? C19 Fe1 C11 C12 -162.29(12) . . . . ? C14 Fe1 C11 C12 81.51(12) . . . . ? C18 Fe1 C11 C12 160.9(2) . . . . ? C15 Fe1 C11 C12 -119.93(12) . . . . ? C16 Fe1 C11 C12 -77.17(14) . . . . ? C17 Fe1 C11 C12 -40.9(2) . . . . ? C10 Fe1 C11 C12 119.08(15) . . . . ? C13 Fe1 C11 C10 -81.32(10) . . . . ? C19 Fe1 C11 C10 78.62(12) . . . . ? C12 Fe1 C11 C10 -119.08(15) . . . . ? C14 Fe1 C11 C10 -37.58(9) . . . . ? C18 Fe1 C11 C10 41.8(3) . . . . ? C15 Fe1 C11 C10 120.98(10) . . . . ? C16 Fe1 C11 C10 163.75(10) . . . . ? C17 Fe1 C11 C10 -159.98(18) . . . . ? C11 C10 C14 C13 1.95(18) . . . . ? C5 C10 C14 C13 -172.11(14) . . . . ? Fe1 C10 C14 C13 59.68(11) . . . . ? C11 C10 C14 Fe1 -57.73(11) . . . . ? C5 C10 C14 Fe1 128.21(14) . . . . ? C19 Fe1 C14 C13 158.84(11) . . . . ? C12 Fe1 C14 C13 -37.72(11) . . . . ? C18 Fe1 C14 C13 117.32(12) . . . . ? C15 Fe1 C14 C13 -169.9(2) . . . . ? C16 Fe1 C14 C13 44.7(2) . . . . ? C17 Fe1 C14 C13 76.16(13) . . . . ? C11 Fe1 C14 C13 -81.49(11) . . . . ? C10 Fe1 C14 C13 -118.98(14) . . . . ? C13 Fe1 C14 C10 118.98(14) . . . . ? C19 Fe1 C14 C10 -82.18(12) . . . . ? C12 Fe1 C14 C10 81.26(10) . . . . ? C18 Fe1 C14 C10 -123.70(10) . . . . ? C15 Fe1 C14 C10 -51.0(3) . . . . ? C16 Fe1 C14 C10 163.68(19) . . . . ? C17 Fe1 C14 C10 -164.86(10) . . . . ? C11 Fe1 C14 C10 37.48(9) . . . . ? C6 C7 C8 C9 -0.1(2) . . . . ? C4 N2 C1 O1 179.55(15) . . . . ? C4 N2 C1 C2 0.15(18) . . . . ? C20 O1 C1 N2 -6.0(2) . . . . ? C20 O1 C1 C2 173.36(16) . . . . ? C10 C14 C13 C12 -1.24(19) . . . . ? Fe1 C14 C13 C12 59.52(13) . . . . ? C10 C14 C13 Fe1 -60.76(11) . . . . ? C19 Fe1 C13 C14 -51.9(2) . . . . ? C12 Fe1 C13 C14 119.33(15) . . . . ? C18 Fe1 C13 C14 -80.52(12) . . . . ? C15 Fe1 C13 C14 170.32(19) . . . . ? C16 Fe1 C13 C14 -161.78(11) . . . . ? C17 Fe1 C13 C14 -121.18(11) . . . . ? C11 Fe1 C13 C14 81.71(10) . . . . ? C10 Fe1 C13 C14 37.89(9) . . . . ? C19 Fe1 C13 C12 -171.23(18) . . . . ? C14 Fe1 C13 C12 -119.33(15) . . . . ? C18 Fe1 C13 C12 160.15(11) . . . . ? C15 Fe1 C13 C12 51.0(3) . . . . ? C16 Fe1 C13 C12 78.89(13) . . . . ? C17 Fe1 C13 C12 119.49(11) . . . . ? C11 Fe1 C13 C12 -37.62(10) . . . . ? C10 Fe1 C13 C12 -81.45(11) . . . . ? C10 C11 C12 C13 1.2(2) . . . . ? Fe1 C11 C12 C13 -59.29(13) . . . . ? C10 C11 C12 Fe1 60.48(11) . . . . ? C14 C13 C12 C11 0.0(2) . . . . ? Fe1 C13 C12 C11 59.69(13) . . . . ? C14 C13 C12 Fe1 -59.66(12) . . . . ? C13 Fe1 C12 C11 -119.24(16) . . . . ? C19 Fe1 C12 C11 50.2(3) . . . . ? C14 Fe1 C12 C11 -81.69(11) . . . . ? C18 Fe1 C12 C11 -165.34(18) . . . . ? C15 Fe1 C12 C11 80.36(13) . . . . ? C16 Fe1 C12 C11 121.34(12) . . . . ? C17 Fe1 C12 C11 163.05(11) . . . . ? C10 Fe1 C12 C11 -37.75(10) . . . . ? C19 Fe1 C12 C13 169.5(2) . . . . ? C14 Fe1 C12 C13 37.55(10) . . . . ? C18 Fe1 C12 C13 -46.1(2) . . . . ? C15 Fe1 C12 C13 -160.39(11) . . . . ? C16 Fe1 C12 C13 -119.42(12) . . . . ? C17 Fe1 C12 C13 -77.71(13) . . . . ? C11 Fe1 C12 C13 119.24(16) . . . . ? C10 Fe1 C12 C13 81.49(11) . . . . ? C4 C3 C2 C1 0.32(17) . . . . ? N2 C1 C2 C3 -0.31(19) . . . . ? O1 C1 C2 C3 -179.73(15) . . . . ? C13 Fe1 C16 C17 75.88(15) . . . . ? C19 Fe1 C16 C17 -81.18(14) . . . . ? C12 Fe1 C16 C17 117.94(13) . . . . ? C14 Fe1 C16 C17 43.3(3) . . . . ? C18 Fe1 C16 C17 -37.20(13) . . . . ? C15 Fe1 C16 C17 -119.12(19) . . . . ? C11 Fe1 C16 C17 159.52(12) . . . . ? C10 Fe1 C16 C17 -168.72(18) . . . . ? C13 Fe1 C16 C15 -165.01(12) . . . . ? C19 Fe1 C16 C15 37.94(13) . . . . ? C12 Fe1 C16 C15 -122.94(13) . . . . ? C14 Fe1 C16 C15 162.38(18) . . . . ? C18 Fe1 C16 C15 81.92(14) . . . . ? C17 Fe1 C16 C15 119.12(19) . . . . ? C11 Fe1 C16 C15 -81.36(14) . . . . ? C10 Fe1 C16 C15 -49.6(3) . . . . ? C13 Fe1 C18 C17 -77.52(13) . . . . ? C19 Fe1 C18 C17 118.91(17) . . . . ? C12 Fe1 C18 C17 -44.4(2) . . . . ? C14 Fe1 C18 C17 -119.66(12) . . . . ? C15 Fe1 C18 C17 81.12(13) . . . . ? C16 Fe1 C18 C17 37.44(12) . . . . ? C11 Fe1 C18 C17 167.3(2) . . . . ? C10 Fe1 C18 C17 -160.92(11) . . . . ? C13 Fe1 C18 C19 163.57(11) . . . . ? C12 Fe1 C18 C19 -163.33(18) . . . . ? C14 Fe1 C18 C19 121.43(12) . . . . ? C15 Fe1 C18 C19 -37.79(12) . . . . ? C16 Fe1 C18 C19 -81.47(13) . . . . ? C17 Fe1 C18 C19 -118.91(17) . . . . ? C11 Fe1 C18 C19 48.3(3) . . . . ? C10 Fe1 C18 C19 80.17(13) . . . . ? C17 C18 C19 C15 0.2(2) . . . . ? Fe1 C18 C19 C15 60.11(13) . . . . ? C17 C18 C19 Fe1 -59.89(13) . . . . ? C13 Fe1 C19 C15 -158.27(18) . . . . ? C12 Fe1 C19 C15 39.8(3) . . . . ? C14 Fe1 C19 C15 164.04(11) . . . . ? C18 Fe1 C19 C15 -118.90(17) . . . . ? C16 Fe1 C19 C15 -37.79(12) . . . . ? C17 Fe1 C19 C15 -81.44(13) . . . . ? C11 Fe1 C19 C15 77.91(14) . . . . ? C10 Fe1 C19 C15 120.64(11) . . . . ? C13 Fe1 C19 C18 -39.4(2) . . . . ? C12 Fe1 C19 C18 158.7(2) . . . . ? C14 Fe1 C19 C18 -77.07(13) . . . . ? C15 Fe1 C19 C18 118.90(17) . . . . ? C16 Fe1 C19 C18 81.11(13) . . . . ? C17 Fe1 C19 C18 37.46(12) . . . . ? C11 Fe1 C19 C18 -163.19(11) . . . . ? C10 Fe1 C19 C18 -120.46(12) . . . . ? C17 C16 C15 C19 0.2(2) . . . . ? Fe1 C16 C15 C19 -59.39(13) . . . . ? C17 C16 C15 Fe1 59.63(14) . . . . ? C18 C19 C15 C16 -0.3(2) . . . . ? Fe1 C19 C15 C16 59.77(14) . . . . ? C18 C19 C15 Fe1 -60.06(13) . . . . ? C13 Fe1 C15 C16 37.9(3) . . . . ? C19 Fe1 C15 C16 -118.73(18) . . . . ? C12 Fe1 C15 C16 75.62(15) . . . . ? C14 Fe1 C15 C16 -160.64(19) . . . . ? C18 Fe1 C15 C16 -80.88(14) . . . . ? C17 Fe1 C15 C16 -37.57(13) . . . . ? C11 Fe1 C15 C16 118.52(13) . . . . ? C10 Fe1 C15 C16 161.29(12) . . . . ? C13 Fe1 C15 C19 156.59(19) . . . . ? C12 Fe1 C15 C19 -165.65(11) . . . . ? C14 Fe1 C15 C19 -41.9(3) . . . . ? C18 Fe1 C15 C19 37.85(12) . . . . ? C16 Fe1 C15 C19 118.73(18) . . . . ? C17 Fe1 C15 C19 81.16(13) . . . . ? C11 Fe1 C15 C19 -122.75(12) . . . . ? C10 Fe1 C15 C19 -79.98(13) . . . . ? C6 N1 C9 C8 -0.8(2) . . . . ? C7 C8 C9 N1 0.6(2) . . . . ? C19 C18 C17 C16 -0.1(2) . . . . ? Fe1 C18 C17 C16 -59.44(14) . . . . ? C19 C18 C17 Fe1 59.37(13) . . . . ? C15 C16 C17 C18 -0.1(2) . . . . ? Fe1 C16 C17 C18 59.42(13) . . . . ? C15 C16 C17 Fe1 -59.53(14) . . . . ? C13 Fe1 C17 C18 119.19(13) . . . . ? C19 Fe1 C17 C18 -37.97(12) . . . . ? C12 Fe1 C17 C18 160.67(12) . . . . ? C14 Fe1 C17 C18 78.23(14) . . . . ? C15 Fe1 C17 C18 -81.88(13) . . . . ? C16 Fe1 C17 C18 -119.51(18) . . . . ? C11 Fe1 C17 C18 -169.57(18) . . . . ? C10 Fe1 C17 C18 49.5(3) . . . . ? C13 Fe1 C17 C16 -121.30(13) . . . . ? C19 Fe1 C17 C16 81.54(14) . . . . ? C12 Fe1 C17 C16 -79.83(15) . . . . ? C14 Fe1 C17 C16 -162.26(12) . . . . ? C18 Fe1 C17 C16 119.51(18) . . . . ? C15 Fe1 C17 C16 37.63(13) . . . . ? C11 Fe1 C17 C16 -50.1(3) . . . . ? C10 Fe1 C17 C16 168.97(18) . . . . ? _diffrn_measured_fraction_theta_max 0.866 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.282 _refine_diff_density_min -0.235 _refine_diff_density_rms 0.042 ############################################END data_1 _database_code_depnum_ccdc_archive 'CCDC 857303' #TrackingRef '- CIF-ALL.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C24 H22 Fe N2 O2 Pd' _chemical_formula_sum 'C24 H22 Fe N2 O2 Pd' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour red _diffrn_ambient_temperature 293(2) _chemical_formula_weight 532.69 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_int_tables_number 15 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.296(2) _cell_length_b 15.0754(8) _cell_length_c 13.9107(14) _cell_angle_alpha 90.00 _cell_angle_beta 124.766(15) _cell_angle_gamma 90.00 _cell_volume 4013.3(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7400 _cell_measurement_theta_min 4.091 _cell_measurement_theta_max 32.710 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.763 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 1.643 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_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 25447 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_av_sigmaI/netI 0.0403 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.88 _diffrn_reflns_theta_max 32.71 _reflns_number_total 6865 _reflns_number_gt 5677 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0723P)^2^+0.9617P] 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 riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0662(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 6865 _refine_ls_number_parameters 274 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0560 _refine_ls_wR_factor_ref 0.1310 _refine_ls_wR_factor_gt 0.1224 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_restrained_S_all 1.182 _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 Pd1 Pd 0.071160(9) 0.014003(14) 0.436008(16) 0.03598(11) Uani 1 1 d . . . Fe1 Fe 0.371571(18) -0.08240(2) 0.88208(3) 0.03388(12) Uani 1 1 d . . . C5 C 0.23746(12) -0.06718(15) 0.6167(2) 0.0309(4) Uani 1 1 d . . . O1 O -0.02226(10) -0.04450(16) 0.35333(19) 0.0470(5) Uani 1 1 d . . . C4 C 0.22918(13) 0.02490(15) 0.6026(2) 0.0321(4) Uani 1 1 d . . . C6 C 0.18380(12) -0.12767(16) 0.5472(2) 0.0329(4) Uani 1 1 d . . . N2 N 0.11398(11) -0.10485(14) 0.46888(18) 0.0350(4) Uani 1 1 d . . . N1 N 0.16628(11) 0.06613(14) 0.52069(19) 0.0366(4) Uani 1 1 d . . . C10 C 0.30646(12) -0.10616(15) 0.7049(2) 0.0329(4) Uani 1 1 d . . . O2 O 0.02980(11) 0.13557(14) 0.40542(19) 0.0502(5) Uani 1 1 d . . . C1 C 0.17863(16) 0.15271(18) 0.5231(3) 0.0443(6) Uani 1 1 d . . . H1 H 0.1449 0.1949 0.4759 0.053 Uiso 1 1 calc R . . C14 C 0.37418(13) -0.07874(17) 0.7364(2) 0.0373(5) Uani 1 1 d . . . H14 H 0.3837 -0.0294 0.7075 0.045 Uiso 1 1 calc R . . C22 C -0.03554(17) 0.1498(2) 0.3508(3) 0.0490(7) Uani 1 1 d . . . C3 C 0.28068(14) 0.09232(16) 0.6573(2) 0.0383(5) Uani 1 1 d . . . H3 H 0.3276 0.0843 0.7174 0.046 Uiso 1 1 calc R . . C9 C 0.07900(15) -0.17801(19) 0.4137(2) 0.0433(6) Uani 1 1 d . . . H9 H 0.0310 -0.1804 0.3575 0.052 Uiso 1 1 calc R . . C20 C -0.07950(16) -0.0032(2) 0.3035(3) 0.0446(6) Uani 1 1 d . . . C11 C 0.31713(14) -0.18445(16) 0.7714(2) 0.0399(5) Uani 1 1 d . . . H11 H 0.2824 -0.2167 0.7694 0.048 Uiso 1 1 calc R . . C17 C 0.40370(16) 0.0352(2) 0.9710(3) 0.0455(6) Uani 1 1 d . . . H17 H 0.4218 0.0830 0.9541 0.055 Uiso 1 1 calc R . . C7 C 0.18905(14) -0.22049(17) 0.5352(2) 0.0384(5) Uani 1 1 d . . . H7 H 0.2297 -0.2542 0.5769 0.046 Uiso 1 1 calc R . . C16 C 0.33222(17) 0.0203(2) 0.9245(3) 0.0465(6) Uani 1 1 d . . . H16 H 0.2952 0.0571 0.8723 0.056 Uiso 1 1 calc R . . C12 C 0.38911(16) -0.20446(18) 0.8406(2) 0.0474(6) Uani 1 1 d . . . H12 H 0.4100 -0.2521 0.8917 0.057 Uiso 1 1 calc R . . C2 C 0.24892(15) 0.17132(18) 0.6058(3) 0.0446(6) Uani 1 1 d . . . H2 H 0.2702 0.2267 0.6228 0.054 Uiso 1 1 calc R . . C8 C 0.12387(15) -0.25137(18) 0.4514(2) 0.0447(6) Uani 1 1 d . . . H8 H 0.1117 -0.3094 0.4248 0.054 Uiso 1 1 calc R . . C21 C -0.08768(16) 0.0875(2) 0.3019(3) 0.0513(7) Uani 1 1 d . . . H21 H -0.1332 0.1085 0.2637 0.062 Uiso 1 1 calc R . . C13 C 0.42363(14) -0.1399(2) 0.8187(2) 0.0441(6) Uani 1 1 d . . . H13 H 0.4715 -0.1378 0.8531 0.053 Uiso 1 1 calc R . . C18 C 0.44225(16) -0.0355(2) 1.0475(3) 0.0488(6) Uani 1 1 d . . . H18 H 0.4905 -0.0426 1.0908 0.059 Uiso 1 1 calc R . . C24 C -0.14322(16) -0.0615(3) 0.2420(3) 0.0554(8) Uani 1 1 d . . . H24A H -0.1306 -0.1198 0.2324 0.083 Uiso 1 1 calc R . . H24B H -0.1776 -0.0368 0.1667 0.083 Uiso 1 1 calc R . . H24C H -0.1621 -0.0651 0.2878 0.083 Uiso 1 1 calc R . . C15 C 0.32683(18) -0.0594(2) 0.9707(3) 0.0527(7) Uani 1 1 d . . . H15 H 0.2857 -0.0849 0.9540 0.063 Uiso 1 1 calc R . . C19 C 0.39437(19) -0.0939(2) 1.0465(3) 0.0531(7) Uani 1 1 d . . . H19 H 0.4058 -0.1463 1.0890 0.064 Uiso 1 1 calc R . . C23 C -0.0546(2) 0.2461(3) 0.3416(4) 0.0717(11) Uani 1 1 d . . . H23A H -0.0251 0.2737 0.4168 0.108 Uiso 1 1 calc R . . H23B H -0.1026 0.2512 0.3155 0.108 Uiso 1 1 calc R . . H23C H -0.0484 0.2749 0.2865 0.108 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 Pd1 0.03194(14) 0.03862(15) 0.03184(14) -0.00008(6) 0.01491(10) 0.00454(7) Fe1 0.03366(19) 0.03139(18) 0.03207(19) -0.00182(12) 0.01607(15) -0.00186(13) C5 0.0326(10) 0.0317(10) 0.0290(10) 0.0008(8) 0.0180(9) 0.0017(8) O1 0.0329(9) 0.0511(11) 0.0481(11) 0.0006(9) 0.0178(8) 0.0042(9) C4 0.0320(11) 0.0311(11) 0.0317(11) 0.0002(8) 0.0172(9) 0.0013(8) C6 0.0333(11) 0.0314(10) 0.0312(10) -0.0012(8) 0.0167(9) 0.0002(9) N2 0.0330(9) 0.0348(10) 0.0307(9) -0.0026(8) 0.0145(8) -0.0013(8) N1 0.0356(10) 0.0326(10) 0.0349(10) 0.0023(8) 0.0161(8) 0.0042(8) C10 0.0324(10) 0.0303(10) 0.0315(10) -0.0024(8) 0.0156(9) -0.0006(8) O2 0.0385(10) 0.0451(11) 0.0511(11) 0.0010(9) 0.0161(9) 0.0111(8) C1 0.0471(14) 0.0320(12) 0.0517(15) 0.0074(11) 0.0268(13) 0.0078(11) C14 0.0358(12) 0.0369(12) 0.0399(12) -0.0032(9) 0.0220(10) 0.0012(9) C22 0.0451(14) 0.0536(16) 0.0419(14) 0.0045(12) 0.0211(12) 0.0167(13) C3 0.0390(12) 0.0324(11) 0.0426(13) -0.0020(10) 0.0228(11) -0.0005(9) C9 0.0376(12) 0.0425(14) 0.0387(12) -0.0056(11) 0.0151(11) -0.0062(10) C20 0.0356(13) 0.0620(18) 0.0350(14) 0.0013(12) 0.0195(11) 0.0033(12) C11 0.0428(13) 0.0295(11) 0.0354(11) 0.0009(9) 0.0151(10) -0.0026(9) C17 0.0466(15) 0.0397(13) 0.0480(15) -0.0114(11) 0.0256(13) -0.0065(11) C7 0.0397(12) 0.0324(11) 0.0371(12) -0.0031(9) 0.0183(10) 0.0002(9) C16 0.0431(15) 0.0527(17) 0.0446(15) -0.0077(12) 0.0255(13) 0.0043(12) C12 0.0499(15) 0.0325(12) 0.0384(13) -0.0005(10) 0.0125(11) 0.0089(11) C2 0.0485(15) 0.0298(11) 0.0550(16) 0.0010(11) 0.0292(13) -0.0003(10) C8 0.0489(14) 0.0335(12) 0.0416(13) -0.0087(10) 0.0197(12) -0.0065(11) C21 0.0367(13) 0.0629(19) 0.0473(16) 0.0047(13) 0.0199(12) 0.0129(13) C13 0.0353(12) 0.0443(14) 0.0424(13) -0.0071(11) 0.0161(11) 0.0062(11) C18 0.0400(13) 0.0555(16) 0.0384(14) -0.0122(12) 0.0150(12) -0.0036(13) C24 0.0390(14) 0.072(2) 0.0525(17) 0.0045(16) 0.0247(13) 0.0008(14) C15 0.0542(17) 0.0652(19) 0.0495(16) -0.0118(14) 0.0360(14) -0.0142(15) C19 0.067(2) 0.0520(17) 0.0362(13) 0.0007(12) 0.0272(14) -0.0036(15) C23 0.0550(18) 0.056(2) 0.076(2) 0.0023(18) 0.0204(18) 0.0217(16) _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 Pd1 N2 1.973(2) . ? Pd1 N1 1.985(2) . ? Pd1 O1 1.996(2) . ? Pd1 O2 2.000(2) . ? Fe1 C11 2.029(3) . ? Fe1 C12 2.038(3) . ? Fe1 C19 2.039(3) . ? Fe1 C17 2.044(3) . ? Fe1 C18 2.045(3) . ? Fe1 C15 2.048(3) . ? Fe1 C16 2.050(3) . ? Fe1 C13 2.054(3) . ? Fe1 C10 2.059(2) . ? Fe1 C14 2.063(3) . ? C5 C6 1.397(3) . ? C5 C4 1.400(3) . ? C5 C10 1.478(3) . ? O1 C20 1.262(4) . ? C4 N1 1.388(3) . ? C4 C3 1.418(4) . ? C6 N2 1.389(3) . ? C6 C7 1.423(3) . ? N2 C9 1.325(3) . ? N1 C1 1.333(4) . ? C10 C11 1.431(3) . ? C10 C14 1.437(4) . ? O2 C22 1.273(4) . ? C1 C2 1.391(4) . ? C1 H1 0.9300 . ? C14 C13 1.409(4) . ? C14 H14 0.9300 . ? C22 C21 1.371(5) . ? C22 C23 1.502(5) . ? C3 C2 1.369(4) . ? C3 H3 0.9300 . ? C9 C8 1.402(4) . ? C9 H9 0.9300 . ? C20 C21 1.378(4) . ? C20 C24 1.503(5) . ? C11 C12 1.410(4) . ? C11 H11 0.9300 . ? C17 C18 1.409(5) . ? C17 C16 1.419(4) . ? C17 H17 0.9300 . ? C7 C8 1.364(4) . ? C7 H7 0.9300 . ? C16 C15 1.402(5) . ? C16 H16 0.9300 . ? C12 C13 1.402(5) . ? C12 H12 0.9300 . ? C2 H2 0.9300 . ? C8 H8 0.9300 . ? C21 H21 0.9300 . ? C13 H13 0.9300 . ? C18 C19 1.415(5) . ? C18 H18 0.9300 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C15 C19 1.402(5) . ? C15 H15 0.9300 . ? C19 H19 0.9300 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? 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 N2 Pd1 N1 88.64(9) . . ? N2 Pd1 O1 88.47(9) . . ? N1 Pd1 O1 177.09(9) . . ? N2 Pd1 O2 178.74(9) . . ? N1 Pd1 O2 90.16(9) . . ? O1 Pd1 O2 92.73(9) . . ? C11 Fe1 C12 40.57(12) . . ? C11 Fe1 C19 115.89(13) . . ? C12 Fe1 C19 105.96(13) . . ? C11 Fe1 C17 166.27(12) . . ? C12 Fe1 C17 153.00(12) . . ? C19 Fe1 C17 67.89(14) . . ? C11 Fe1 C18 150.35(13) . . ? C12 Fe1 C18 117.88(13) . . ? C19 Fe1 C18 40.53(14) . . ? C17 Fe1 C18 40.31(14) . . ? C11 Fe1 C15 105.80(13) . . ? C12 Fe1 C15 125.19(14) . . ? C19 Fe1 C15 40.12(15) . . ? C17 Fe1 C15 67.99(13) . . ? C18 Fe1 C15 67.91(14) . . ? C11 Fe1 C16 127.03(12) . . ? C12 Fe1 C16 163.34(14) . . ? C19 Fe1 C16 67.32(14) . . ? C17 Fe1 C16 40.56(12) . . ? C18 Fe1 C16 67.70(13) . . ? C15 Fe1 C16 40.02(14) . . ? C11 Fe1 C13 67.74(12) . . ? C12 Fe1 C13 40.06(13) . . ? C19 Fe1 C13 127.28(14) . . ? C17 Fe1 C13 121.58(13) . . ? C18 Fe1 C13 109.57(12) . . ? C15 Fe1 C13 163.29(14) . . ? C16 Fe1 C13 155.88(13) . . ? C11 Fe1 C10 40.98(10) . . ? C12 Fe1 C10 68.51(10) . . ? C19 Fe1 C10 150.54(12) . . ? C17 Fe1 C10 129.86(12) . . ? C18 Fe1 C10 167.84(13) . . ? C15 Fe1 C10 118.02(12) . . ? C16 Fe1 C10 109.32(12) . . ? C13 Fe1 C10 67.98(10) . . ? C11 Fe1 C14 68.35(11) . . ? C12 Fe1 C14 67.84(12) . . ? C19 Fe1 C14 165.83(13) . . ? C17 Fe1 C14 111.45(12) . . ? C18 Fe1 C14 129.80(13) . . ? C15 Fe1 C14 153.83(13) . . ? C16 Fe1 C14 122.09(12) . . ? C13 Fe1 C14 40.01(11) . . ? C10 Fe1 C14 40.79(10) . . ? C6 C5 C4 123.6(2) . . ? C6 C5 C10 115.8(2) . . ? C4 C5 C10 120.5(2) . . ? C20 O1 Pd1 124.2(2) . . ? N1 C4 C5 123.7(2) . . ? N1 C4 C3 107.1(2) . . ? C5 C4 C3 129.0(2) . . ? N2 C6 C5 124.5(2) . . ? N2 C6 C7 107.0(2) . . ? C5 C6 C7 128.4(2) . . ? C9 N2 C6 107.8(2) . . ? C9 N2 Pd1 123.97(18) . . ? C6 N2 Pd1 128.15(16) . . ? C1 N1 C4 107.8(2) . . ? C1 N1 Pd1 123.68(19) . . ? C4 N1 Pd1 127.49(17) . . ? C11 C10 C14 106.5(2) . . ? C11 C10 C5 124.8(2) . . ? C14 C10 C5 128.6(2) . . ? C11 C10 Fe1 68.39(14) . . ? C14 C10 Fe1 69.75(14) . . ? C5 C10 Fe1 129.41(17) . . ? C22 O2 Pd1 123.3(2) . . ? N1 C1 C2 110.7(2) . . ? N1 C1 H1 124.6 . . ? C2 C1 H1 124.6 . . ? C13 C14 C10 107.8(2) . . ? C13 C14 Fe1 69.65(16) . . ? C10 C14 Fe1 69.46(15) . . ? C13 C14 H14 126.1 . . ? C10 C14 H14 126.1 . . ? Fe1 C14 H14 126.4 . . ? O2 C22 C21 126.8(3) . . ? O2 C22 C23 114.1(3) . . ? C21 C22 C23 119.0(3) . . ? C2 C3 C4 107.6(2) . . ? C2 C3 H3 126.2 . . ? C4 C3 H3 126.2 . . ? N2 C9 C8 111.0(2) . . ? N2 C9 H9 124.5 . . ? C8 C9 H9 124.5 . . ? O1 C20 C21 126.2(3) . . ? O1 C20 C24 114.6(3) . . ? C21 C20 C24 119.2(3) . . ? C12 C11 C10 108.5(2) . . ? C12 C11 Fe1 70.07(15) . . ? C10 C11 Fe1 70.63(14) . . ? C12 C11 H11 125.7 . . ? C10 C11 H11 125.7 . . ? Fe1 C11 H11 125.2 . . ? C18 C17 C16 107.5(3) . . ? C18 C17 Fe1 69.89(17) . . ? C16 C17 Fe1 69.95(17) . . ? C18 C17 H17 126.2 . . ? C16 C17 H17 126.2 . . ? Fe1 C17 H17 125.5 . . ? C8 C7 C6 107.9(2) . . ? C8 C7 H7 126.0 . . ? C6 C7 H7 126.0 . . ? C15 C16 C17 108.4(3) . . ? C15 C16 Fe1 69.90(18) . . ? C17 C16 Fe1 69.50(17) . . ? C15 C16 H16 125.8 . . ? C17 C16 H16 125.8 . . ? Fe1 C16 H16 126.4 . . ? C13 C12 C11 108.1(2) . . ? C13 C12 Fe1 70.56(16) . . ? C11 C12 Fe1 69.36(15) . . ? C13 C12 H12 126.0 . . ? C11 C12 H12 126.0 . . ? Fe1 C12 H12 125.7 . . ? C3 C2 C1 106.7(2) . . ? C3 C2 H2 126.6 . . ? C1 C2 H2 126.6 . . ? C7 C8 C9 106.2(2) . . ? C7 C8 H8 126.9 . . ? C9 C8 H8 126.9 . . ? C22 C21 C20 126.6(3) . . ? C22 C21 H21 116.7 . . ? C20 C21 H21 116.7 . . ? C12 C13 C14 109.1(2) . . ? C12 C13 Fe1 69.38(16) . . ? C14 C13 Fe1 70.34(15) . . ? C12 C13 H13 125.5 . . ? C14 C13 H13 125.5 . . ? Fe1 C13 H13 126.4 . . ? C17 C18 C19 107.7(3) . . ? C17 C18 Fe1 69.79(17) . . ? C19 C18 Fe1 69.52(17) . . ? C17 C18 H18 126.2 . . ? C19 C18 H18 126.2 . . ? Fe1 C18 H18 126.1 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C19 C15 C16 107.9(3) . . ? C19 C15 Fe1 69.63(18) . . ? C16 C15 Fe1 70.08(18) . . ? C19 C15 H15 126.1 . . ? C16 C15 H15 126.1 . . ? Fe1 C15 H15 125.8 . . ? C15 C19 C18 108.5(3) . . ? C15 C19 Fe1 70.25(18) . . ? C18 C19 Fe1 69.95(18) . . ? C15 C19 H19 125.8 . . ? C18 C19 H19 125.8 . . ? Fe1 C19 H19 125.6 . . ? 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 . . ? 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 N2 Pd1 O1 C20 -178.6(2) . . . . ? N1 Pd1 O1 C20 175.4(17) . . . . ? O2 Pd1 O1 C20 1.7(2) . . . . ? C6 C5 C4 N1 2.1(4) . . . . ? C10 C5 C4 N1 179.2(2) . . . . ? C6 C5 C4 C3 -171.9(3) . . . . ? C10 C5 C4 C3 5.2(4) . . . . ? C4 C5 C6 N2 -10.4(4) . . . . ? C10 C5 C6 N2 172.4(2) . . . . ? C4 C5 C6 C7 164.6(3) . . . . ? C10 C5 C6 C7 -12.6(4) . . . . ? C5 C6 N2 C9 176.4(3) . . . . ? C7 C6 N2 C9 0.5(3) . . . . ? C5 C6 N2 Pd1 -1.3(4) . . . . ? C7 C6 N2 Pd1 -177.27(17) . . . . ? N1 Pd1 N2 C9 -163.9(2) . . . . ? O1 Pd1 N2 C9 16.4(2) . . . . ? O2 Pd1 N2 C9 179(100) . . . . ? N1 Pd1 N2 C6 13.5(2) . . . . ? O1 Pd1 N2 C6 -166.2(2) . . . . ? O2 Pd1 N2 C6 -3(4) . . . . ? C5 C4 N1 C1 -173.8(2) . . . . ? C3 C4 N1 C1 1.3(3) . . . . ? C5 C4 N1 Pd1 17.4(4) . . . . ? C3 C4 N1 Pd1 -167.43(18) . . . . ? N2 Pd1 N1 C1 171.7(2) . . . . ? O1 Pd1 N1 C1 178(20) . . . . ? O2 Pd1 N1 C1 -8.7(2) . . . . ? N2 Pd1 N1 C4 -21.2(2) . . . . ? O1 Pd1 N1 C4 -15.2(19) . . . . ? O2 Pd1 N1 C4 158.4(2) . . . . ? C6 C5 C10 C11 -38.0(3) . . . . ? C4 C5 C10 C11 144.7(2) . . . . ? C6 C5 C10 C14 137.8(3) . . . . ? C4 C5 C10 C14 -39.5(4) . . . . ? C6 C5 C10 Fe1 -127.5(2) . . . . ? C4 C5 C10 Fe1 55.3(3) . . . . ? C12 Fe1 C10 C11 37.66(18) . . . . ? C19 Fe1 C10 C11 -46.8(3) . . . . ? C17 Fe1 C10 C11 -165.59(18) . . . . ? C18 Fe1 C10 C11 161.6(5) . . . . ? C15 Fe1 C10 C11 -81.8(2) . . . . ? C16 Fe1 C10 C11 -124.71(17) . . . . ? C13 Fe1 C10 C11 80.94(18) . . . . ? C14 Fe1 C10 C11 118.2(2) . . . . ? C11 Fe1 C10 C14 -118.2(2) . . . . ? C12 Fe1 C10 C14 -80.54(17) . . . . ? C19 Fe1 C10 C14 -165.0(2) . . . . ? C17 Fe1 C10 C14 76.21(19) . . . . ? C18 Fe1 C10 C14 43.4(6) . . . . ? C15 Fe1 C10 C14 159.98(17) . . . . ? C16 Fe1 C10 C14 117.09(16) . . . . ? C13 Fe1 C10 C14 -37.26(16) . . . . ? C11 Fe1 C10 C5 117.9(3) . . . . ? C12 Fe1 C10 C5 155.6(3) . . . . ? C19 Fe1 C10 C5 71.1(3) . . . . ? C17 Fe1 C10 C5 -47.6(3) . . . . ? C18 Fe1 C10 C5 -80.4(6) . . . . ? C15 Fe1 C10 C5 36.1(3) . . . . ? C16 Fe1 C10 C5 -6.8(3) . . . . ? C13 Fe1 C10 C5 -161.1(3) . . . . ? C14 Fe1 C10 C5 -123.9(3) . . . . ? N2 Pd1 O2 C22 -162(4) . . . . ? N1 Pd1 O2 C22 -178.9(3) . . . . ? O1 Pd1 O2 C22 0.7(3) . . . . ? C4 N1 C1 C2 -0.3(3) . . . . ? Pd1 N1 C1 C2 169.0(2) . . . . ? C11 C10 C14 C13 0.6(3) . . . . ? C5 C10 C14 C13 -175.9(2) . . . . ? Fe1 C10 C14 C13 59.29(18) . . . . ? C11 C10 C14 Fe1 -58.73(17) . . . . ? C5 C10 C14 Fe1 124.8(3) . . . . ? C11 Fe1 C14 C13 -80.74(18) . . . . ? C12 Fe1 C14 C13 -36.86(17) . . . . ? C19 Fe1 C14 C13 29.5(5) . . . . ? C17 Fe1 C14 C13 114.02(18) . . . . ? C18 Fe1 C14 C13 71.7(2) . . . . ? C15 Fe1 C14 C13 -162.5(3) . . . . ? C16 Fe1 C14 C13 158.21(18) . . . . ? C10 Fe1 C14 C13 -119.2(2) . . . . ? C11 Fe1 C14 C10 38.45(14) . . . . ? C12 Fe1 C14 C10 82.33(16) . . . . ? C19 Fe1 C14 C10 148.7(5) . . . . ? C17 Fe1 C14 C10 -126.78(15) . . . . ? C18 Fe1 C14 C10 -169.13(16) . . . . ? C15 Fe1 C14 C10 -43.3(3) . . . . ? C16 Fe1 C14 C10 -82.60(17) . . . . ? C13 Fe1 C14 C10 119.2(2) . . . . ? Pd1 O2 C22 C21 -2.0(5) . . . . ? Pd1 O2 C22 C23 178.0(3) . . . . ? N1 C4 C3 C2 -1.9(3) . . . . ? C5 C4 C3 C2 172.9(3) . . . . ? C6 N2 C9 C8 -0.9(3) . . . . ? Pd1 N2 C9 C8 176.89(19) . . . . ? Pd1 O1 C20 C21 -3.2(4) . . . . ? Pd1 O1 C20 C24 177.1(2) . . . . ? C14 C10 C11 C12 -0.5(3) . . . . ? C5 C10 C11 C12 176.1(2) . . . . ? Fe1 C10 C11 C12 -60.07(19) . . . . ? C14 C10 C11 Fe1 59.60(17) . . . . ? C5 C10 C11 Fe1 -123.8(2) . . . . ? C19 Fe1 C11 C12 -84.4(2) . . . . ? C17 Fe1 C11 C12 172.7(5) . . . . ? C18 Fe1 C11 C12 -53.2(3) . . . . ? C15 Fe1 C11 C12 -126.2(2) . . . . ? C16 Fe1 C11 C12 -164.61(19) . . . . ? C13 Fe1 C11 C12 37.48(18) . . . . ? C10 Fe1 C11 C12 119.1(2) . . . . ? C14 Fe1 C11 C12 80.77(19) . . . . ? C12 Fe1 C11 C10 -119.1(2) . . . . ? C19 Fe1 C11 C10 156.50(17) . . . . ? C17 Fe1 C11 C10 53.6(6) . . . . ? C18 Fe1 C11 C10 -172.3(2) . . . . ? C15 Fe1 C11 C10 114.75(18) . . . . ? C16 Fe1 C11 C10 76.3(2) . . . . ? C13 Fe1 C11 C10 -81.57(17) . . . . ? C14 Fe1 C11 C10 -38.28(15) . . . . ? C11 Fe1 C17 C18 146.7(5) . . . . ? C12 Fe1 C17 C18 -43.8(4) . . . . ? C19 Fe1 C17 C18 37.9(2) . . . . ? C15 Fe1 C17 C18 81.3(2) . . . . ? C16 Fe1 C17 C18 118.4(3) . . . . ? C13 Fe1 C17 C18 -83.3(2) . . . . ? C10 Fe1 C17 C18 -169.85(18) . . . . ? C14 Fe1 C17 C18 -126.9(2) . . . . ? C11 Fe1 C17 C16 28.3(6) . . . . ? C12 Fe1 C17 C16 -162.2(3) . . . . ? C19 Fe1 C17 C16 -80.5(2) . . . . ? C18 Fe1 C17 C16 -118.4(3) . . . . ? C15 Fe1 C17 C16 -37.0(2) . . . . ? C13 Fe1 C17 C16 158.34(19) . . . . ? C10 Fe1 C17 C16 71.8(2) . . . . ? C14 Fe1 C17 C16 114.8(2) . . . . ? N2 C6 C7 C8 0.2(3) . . . . ? C5 C6 C7 C8 -175.5(3) . . . . ? C18 C17 C16 C15 -0.8(3) . . . . ? Fe1 C17 C16 C15 59.3(2) . . . . ? C18 C17 C16 Fe1 -60.1(2) . . . . ? C11 Fe1 C16 C15 68.4(2) . . . . ? C12 Fe1 C16 C15 31.4(5) . . . . ? C19 Fe1 C16 C15 -37.7(2) . . . . ? C17 Fe1 C16 C15 -119.7(3) . . . . ? C18 Fe1 C16 C15 -81.7(2) . . . . ? C13 Fe1 C16 C15 -170.0(3) . . . . ? C10 Fe1 C16 C15 110.9(2) . . . . ? C14 Fe1 C16 C15 154.25(19) . . . . ? C11 Fe1 C16 C17 -171.89(18) . . . . ? C12 Fe1 C16 C17 151.1(4) . . . . ? C19 Fe1 C16 C17 82.0(2) . . . . ? C18 Fe1 C16 C17 38.0(2) . . . . ? C15 Fe1 C16 C17 119.7(3) . . . . ? C13 Fe1 C16 C17 -50.3(4) . . . . ? C10 Fe1 C16 C17 -129.41(19) . . . . ? C14 Fe1 C16 C17 -86.1(2) . . . . ? C10 C11 C12 C13 0.2(3) . . . . ? Fe1 C11 C12 C13 -60.21(19) . . . . ? C10 C11 C12 Fe1 60.42(18) . . . . ? C11 Fe1 C12 C13 119.0(2) . . . . ? C19 Fe1 C12 C13 -129.69(18) . . . . ? C17 Fe1 C12 C13 -57.2(3) . . . . ? C18 Fe1 C12 C13 -87.7(2) . . . . ? C15 Fe1 C12 C13 -169.20(17) . . . . ? C16 Fe1 C12 C13 166.6(4) . . . . ? C10 Fe1 C12 C13 80.92(17) . . . . ? C14 Fe1 C12 C13 36.82(16) . . . . ? C19 Fe1 C12 C11 111.36(19) . . . . ? C17 Fe1 C12 C11 -176.2(3) . . . . ? C18 Fe1 C12 C11 153.37(18) . . . . ? C15 Fe1 C12 C11 71.8(2) . . . . ? C16 Fe1 C12 C11 47.6(5) . . . . ? C13 Fe1 C12 C11 -119.0(2) . . . . ? C10 Fe1 C12 C11 -38.03(16) . . . . ? C14 Fe1 C12 C11 -82.13(18) . . . . ? C4 C3 C2 C1 1.7(3) . . . . ? N1 C1 C2 C3 -0.9(4) . . . . ? C6 C7 C8 C9 -0.7(3) . . . . ? N2 C9 C8 C7 1.1(3) . . . . ? O2 C22 C21 C20 0.9(6) . . . . ? C23 C22 C21 C20 -179.1(4) . . . . ? O1 C20 C21 C22 2.1(6) . . . . ? C24 C20 C21 C22 -178.3(3) . . . . ? C11 C12 C13 C14 0.1(3) . . . . ? Fe1 C12 C13 C14 -59.31(19) . . . . ? C11 C12 C13 Fe1 59.5(2) . . . . ? C10 C14 C13 C12 -0.4(3) . . . . ? Fe1 C14 C13 C12 58.7(2) . . . . ? C10 C14 C13 Fe1 -59.17(18) . . . . ? C11 Fe1 C13 C12 -37.94(16) . . . . ? C19 Fe1 C13 C12 68.4(2) . . . . ? C17 Fe1 C13 C12 153.38(17) . . . . ? C18 Fe1 C13 C12 110.39(18) . . . . ? C15 Fe1 C13 C12 32.2(5) . . . . ? C16 Fe1 C13 C12 -170.6(3) . . . . ? C10 Fe1 C13 C12 -82.35(16) . . . . ? C14 Fe1 C13 C12 -120.3(2) . . . . ? C11 Fe1 C13 C14 82.38(17) . . . . ? C12 Fe1 C13 C14 120.3(2) . . . . ? C19 Fe1 C13 C14 -171.28(17) . . . . ? C17 Fe1 C13 C14 -86.30(19) . . . . ? C18 Fe1 C13 C14 -129.29(18) . . . . ? C15 Fe1 C13 C14 152.5(4) . . . . ? C16 Fe1 C13 C14 -50.3(4) . . . . ? C10 Fe1 C13 C14 37.97(15) . . . . ? C16 C17 C18 C19 0.7(3) . . . . ? Fe1 C17 C18 C19 -59.4(2) . . . . ? C16 C17 C18 Fe1 60.1(2) . . . . ? C11 Fe1 C18 C17 -164.7(2) . . . . ? C12 Fe1 C18 C17 159.16(19) . . . . ? C19 Fe1 C18 C17 -118.9(3) . . . . ? C15 Fe1 C18 C17 -81.6(2) . . . . ? C16 Fe1 C18 C17 -38.19(19) . . . . ? C13 Fe1 C18 C17 116.1(2) . . . . ? C10 Fe1 C18 C17 40.0(6) . . . . ? C14 Fe1 C18 C17 75.7(2) . . . . ? C11 Fe1 C18 C19 -45.8(4) . . . . ? C12 Fe1 C18 C19 -81.9(2) . . . . ? C17 Fe1 C18 C19 118.9(3) . . . . ? C15 Fe1 C18 C19 37.3(2) . . . . ? C16 Fe1 C18 C19 80.7(2) . . . . ? C13 Fe1 C18 C19 -125.0(2) . . . . ? C10 Fe1 C18 C19 158.9(5) . . . . ? C14 Fe1 C18 C19 -165.36(19) . . . . ? C17 C16 C15 C19 0.6(4) . . . . ? Fe1 C16 C15 C19 59.6(2) . . . . ? C17 C16 C15 Fe1 -59.0(2) . . . . ? C11 Fe1 C15 C19 111.6(2) . . . . ? C12 Fe1 C15 C19 71.7(2) . . . . ? C17 Fe1 C15 C19 -81.3(2) . . . . ? C18 Fe1 C15 C19 -37.7(2) . . . . ? C16 Fe1 C15 C19 -118.9(3) . . . . ? C13 Fe1 C15 C19 46.9(5) . . . . ? C10 Fe1 C15 C19 154.04(18) . . . . ? C14 Fe1 C15 C19 -175.5(2) . . . . ? C11 Fe1 C15 C16 -129.51(19) . . . . ? C12 Fe1 C15 C16 -169.47(18) . . . . ? C19 Fe1 C15 C16 118.9(3) . . . . ? C17 Fe1 C15 C16 37.53(19) . . . . ? C18 Fe1 C15 C16 81.2(2) . . . . ? C13 Fe1 C15 C16 165.7(4) . . . . ? C10 Fe1 C15 C16 -87.1(2) . . . . ? C14 Fe1 C15 C16 -56.6(3) . . . . ? C16 C15 C19 C18 -0.2(4) . . . . ? Fe1 C15 C19 C18 59.7(2) . . . . ? C16 C15 C19 Fe1 -59.9(2) . . . . ? C17 C18 C19 C15 -0.3(4) . . . . ? Fe1 C18 C19 C15 -59.9(2) . . . . ? C17 C18 C19 Fe1 59.6(2) . . . . ? C11 Fe1 C19 C15 -83.9(2) . . . . ? C12 Fe1 C19 C15 -126.2(2) . . . . ? C17 Fe1 C19 C15 81.6(2) . . . . ? C18 Fe1 C19 C15 119.3(3) . . . . ? C16 Fe1 C19 C15 37.6(2) . . . . ? C13 Fe1 C19 C15 -164.71(19) . . . . ? C10 Fe1 C19 C15 -51.8(3) . . . . ? C14 Fe1 C19 C15 171.8(4) . . . . ? C11 Fe1 C19 C18 156.77(19) . . . . ? C12 Fe1 C19 C18 114.5(2) . . . . ? C17 Fe1 C19 C18 -37.7(2) . . . . ? C15 Fe1 C19 C18 -119.3(3) . . . . ? C16 Fe1 C19 C18 -81.7(2) . . . . ? C13 Fe1 C19 C18 76.0(2) . . . . ? C10 Fe1 C19 C18 -171.1(2) . . . . ? C14 Fe1 C19 C18 52.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.928 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.832 _refine_diff_density_min -2.384 _refine_diff_density_rms 0.280