# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_holkc16 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkc16 _chemical_melting_point ? _chemical_formula_moiety 'C49 H78 Fe K N2 O3' _chemical_formula_sum 'C49 H78 Fe K N2 O3' _chemical_formula_weight 838.08 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' K K 0.2009 0.2494 '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 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.5266(11) _cell_length_b 15.2138(13) _cell_length_c 25.537(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.315(2) _cell_angle_gamma 90.00 _cell_volume 4862.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 3956 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 37.16 _exptl_crystal_description block _exptl_crystal_colour green-black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.145 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1820 _exptl_absorpt_coefficient_mu 0.435 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9180 _exptl_absorpt_correction_T_max 0.9416 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 138225 _diffrn_reflns_av_R_equivalents 0.0750 _diffrn_reflns_av_sigmaI/netI 0.0563 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 36.32 _reflns_number_total 23568 _reflns_number_gt 15584 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0612P)^2^+0.6211P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 23568 _refine_ls_number_parameters 523 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.1308 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.002 _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 0.889814(13) 0.240492(11) 0.103849(7) 0.01578(4) Uani 1 1 d . . . K1 K 0.98143(2) 0.200890(19) 0.250000(11) 0.02260(6) Uani 1 1 d . . . O1 O 0.84074(7) 0.23082(6) 0.17396(4) 0.02206(18) Uani 1 1 d . . . N11 N 1.02798(8) 0.29331(7) 0.09605(4) 0.01638(17) Uani 1 1 d . . . N21 N 0.84895(7) 0.21604(6) 0.03234(4) 0.01519(17) Uani 1 1 d . . . C11 C 1.17304(9) 0.35778(8) 0.03712(5) 0.0189(2) Uani 1 1 d . . . C21 C 1.06894(9) 0.30553(7) 0.04823(5) 0.0167(2) Uani 1 1 d . . . C31 C 1.01417(9) 0.27471(8) 0.00243(5) 0.0169(2) Uani 1 1 d . . . H31A H 1.0528 0.2839 -0.0283 0.020 Uiso 1 1 calc R . . C41 C 0.91515(9) 0.23342(7) -0.00769(5) 0.01543(19) Uani 1 1 d . . . C51 C 0.88298(9) 0.21423(8) -0.06609(5) 0.0176(2) Uani 1 1 d . . . C61 C 1.23904(11) 0.39251(10) 0.08471(5) 0.0271(3) Uani 1 1 d . . . H61A H 1.2988 0.4277 0.0727 0.041 Uiso 1 1 calc R . . H61B H 1.2667 0.3429 0.1056 0.041 Uiso 1 1 calc R . . H61C H 1.1937 0.4291 0.1062 0.041 Uiso 1 1 calc R . . C71 C 1.24979(10) 0.29966(9) 0.00666(6) 0.0251(3) Uani 1 1 d . . . H71A H 1.3138 0.3335 -0.0011 0.038 Uiso 1 1 calc R . . H71B H 1.2141 0.2802 -0.0262 0.038 Uiso 1 1 calc R . . H71C H 1.2703 0.2483 0.0279 0.038 Uiso 1 1 calc R . . C81 C 1.14245(11) 0.43887(9) 0.00347(6) 0.0278(3) Uani 1 1 d . . . H81A H 1.2073 0.4711 -0.0050 0.042 Uiso 1 1 calc R . . H81B H 1.0955 0.4773 0.0230 0.042 Uiso 1 1 calc R . . H81C H 1.1051 0.4197 -0.0290 0.042 Uiso 1 1 calc R . . C91 C 0.97549(11) 0.22907(9) -0.10318(5) 0.0235(2) Uani 1 1 d . . . H91A H 0.9522 0.2128 -0.1390 0.035 Uiso 1 1 calc R . . H91B H 1.0367 0.1927 -0.0918 0.035 Uiso 1 1 calc R . . H91C H 0.9963 0.2912 -0.1023 0.035 Uiso 1 1 calc R . . C101 C 0.79167(11) 0.27561(9) -0.08459(5) 0.0249(3) Uani 1 1 d . . . H10A H 0.7770 0.2676 -0.1223 0.037 Uiso 1 1 calc R . . H10B H 0.8124 0.3368 -0.0777 0.037 Uiso 1 1 calc R . . H10C H 0.7273 0.2617 -0.0656 0.037 Uiso 1 1 calc R . . C111 C 0.84726(11) 0.11902(8) -0.07572(5) 0.0221(2) Uani 1 1 d . . . H11A H 0.8326 0.1099 -0.1133 0.033 Uiso 1 1 calc R . . H11B H 0.7824 0.1074 -0.0567 0.033 Uiso 1 1 calc R . . H11C H 0.9040 0.0789 -0.0633 0.033 Uiso 1 1 calc R . . C12 C 1.08026(9) 0.31071(8) 0.14509(5) 0.0169(2) Uani 1 1 d . . . C22 C 1.15816(9) 0.25149(8) 0.16593(5) 0.0194(2) Uani 1 1 d . . . C32 C 1.20714(10) 0.26944(9) 0.21491(5) 0.0240(2) Uani 1 1 d . . . H32A H 1.2608 0.2309 0.2288 0.029 Uiso 1 1 calc R . . C42 C 1.17861(11) 0.34283(10) 0.24363(5) 0.0269(3) Uani 1 1 d . . . H42A H 1.2136 0.3549 0.2765 0.032 Uiso 1 1 calc R . . C52 C 1.09895(11) 0.39828(9) 0.22405(5) 0.0250(3) Uani 1 1 d . . . H52A H 1.0784 0.4474 0.2443 0.030 Uiso 1 1 calc R . . C62 C 1.04807(10) 0.38341(8) 0.17502(5) 0.0199(2) Uani 1 1 d . . . C72 C 1.18517(10) 0.16867(9) 0.13600(5) 0.0230(2) Uani 1 1 d . . . H72A H 1.1681 0.1800 0.0980 0.028 Uiso 1 1 calc R . . C82 C 1.11420(12) 0.09314(10) 0.15305(7) 0.0317(3) Uani 1 1 d . . . H82A H 1.1292 0.0406 0.1324 0.047 Uiso 1 1 calc R . . H82B H 1.0390 0.1096 0.1474 0.047 Uiso 1 1 calc R . . H82C H 1.1288 0.0808 0.1903 0.047 Uiso 1 1 calc R . . C92 C 1.30247(11) 0.14244(12) 0.14152(7) 0.0347(3) Uani 1 1 d . . . H92A H 1.3473 0.1927 0.1328 0.052 Uiso 1 1 calc R . . H92B H 1.3162 0.0936 0.1177 0.052 Uiso 1 1 calc R . . H92C H 1.3194 0.1241 0.1777 0.052 Uiso 1 1 calc R . . C102 C 0.96160(11) 0.44606(8) 0.15459(6) 0.0251(3) Uani 1 1 d . . . H10D H 0.9301 0.4208 0.1213 0.030 Uiso 1 1 calc R . . C112 C 0.87151(12) 0.45571(9) 0.19264(6) 0.0309(3) Uani 1 1 d . . . H11D H 0.8429 0.3975 0.2007 0.046 Uiso 1 1 calc R . . H11E H 0.8146 0.4922 0.1766 0.046 Uiso 1 1 calc R . . H11F H 0.8992 0.4836 0.2250 0.046 Uiso 1 1 calc R . . C122 C 1.00660(15) 0.53660(10) 0.14184(7) 0.0363(3) Uani 1 1 d . . . H12A H 1.0573 0.5310 0.1138 0.054 Uiso 1 1 calc R . . H12B H 1.0433 0.5611 0.1732 0.054 Uiso 1 1 calc R . . H12C H 0.9481 0.5758 0.1304 0.054 Uiso 1 1 calc R . . C13 C 0.74285(9) 0.18185(7) 0.02850(5) 0.01563(19) Uani 1 1 d . . . C23 C 0.65461(9) 0.24036(8) 0.02817(5) 0.0177(2) Uani 1 1 d . . . C33 C 0.55192(9) 0.20553(9) 0.03189(5) 0.0217(2) Uani 1 1 d . . . H33A H 0.4925 0.2444 0.0318 0.026 Uiso 1 1 calc R . . C43 C 0.53447(10) 0.11608(9) 0.03564(5) 0.0227(2) Uani 1 1 d . . . H43A H 0.4639 0.0938 0.0378 0.027 Uiso 1 1 calc R . . C53 C 0.62118(10) 0.05914(8) 0.03617(5) 0.0210(2) Uani 1 1 d . . . H53A H 0.6091 -0.0023 0.0388 0.025 Uiso 1 1 calc R . . C63 C 0.72546(9) 0.08992(8) 0.03297(5) 0.0169(2) Uani 1 1 d . . . C73 C 0.66891(10) 0.33949(8) 0.02803(5) 0.0212(2) Uani 1 1 d . . . H73A H 0.7433 0.3525 0.0176 0.025 Uiso 1 1 calc R . . C83 C 0.65599(12) 0.37652(10) 0.08321(6) 0.0304(3) Uani 1 1 d . . . H83A H 0.6674 0.4402 0.0828 0.046 Uiso 1 1 calc R . . H83B H 0.7085 0.3491 0.1075 0.046 Uiso 1 1 calc R . . H83C H 0.5838 0.3640 0.0946 0.046 Uiso 1 1 calc R . . C93 C 0.59143(11) 0.38639(10) -0.01073(6) 0.0299(3) Uani 1 1 d . . . H93A H 0.5978 0.3611 -0.0458 0.045 Uiso 1 1 calc R . . H93B H 0.6089 0.4491 -0.0117 0.045 Uiso 1 1 calc R . . H93C H 0.5181 0.3789 0.0005 0.045 Uiso 1 1 calc R . . C103 C 0.81868(10) 0.02598(8) 0.03796(5) 0.0200(2) Uani 1 1 d . . . H10E H 0.8832 0.0558 0.0245 0.024 Uiso 1 1 calc R . . C113 C 0.84147(11) 0.00366(9) 0.09574(5) 0.0244(2) Uani 1 1 d . . . H11G H 0.8582 0.0577 0.1153 0.037 Uiso 1 1 calc R . . H11H H 0.9023 -0.0367 0.0989 0.037 Uiso 1 1 calc R . . H11I H 0.7784 -0.0243 0.1100 0.037 Uiso 1 1 calc R . . C123 C 0.80020(12) -0.05884(9) 0.00649(6) 0.0282(3) Uani 1 1 d . . . H12D H 0.7773 -0.0441 -0.0296 0.042 Uiso 1 1 calc R . . H12E H 0.7447 -0.0939 0.0226 0.042 Uiso 1 1 calc R . . H12F H 0.8668 -0.0927 0.0064 0.042 Uiso 1 1 calc R . . C14 C 0.74510(9) 0.21452(8) 0.19334(5) 0.0200(2) Uani 1 1 d . . . C24 C 0.72181(11) 0.24570(9) 0.24332(5) 0.0245(2) Uani 1 1 d . . . H24A H 0.7734 0.2795 0.2628 0.029 Uiso 1 1 calc R . . C34 C 0.62351(12) 0.22751(11) 0.26468(6) 0.0325(3) Uani 1 1 d . . . H34A H 0.6088 0.2491 0.2985 0.039 Uiso 1 1 calc R . . C44 C 0.54719(11) 0.17841(11) 0.23715(6) 0.0344(3) Uani 1 1 d . . . H44A H 0.4803 0.1661 0.2518 0.041 Uiso 1 1 calc R . . C54 C 0.56977(11) 0.14748(11) 0.18791(6) 0.0317(3) Uani 1 1 d . . . H54A H 0.5179 0.1136 0.1688 0.038 Uiso 1 1 calc R . . C64 C 0.66698(10) 0.16515(9) 0.16607(5) 0.0243(2) Uani 1 1 d . . . H64A H 0.6807 0.1434 0.1321 0.029 Uiso 1 1 calc R . . C15 C 0.85319(15) -0.00704(14) 0.23309(7) 0.0457(5) Uani 1 1 d . . . H15A H 0.8041 -0.0551 0.2235 0.068 Uiso 1 1 calc R . . H15B H 0.8873 0.0143 0.2017 0.068 Uiso 1 1 calc R . . H15C H 0.8133 0.0410 0.2488 0.068 Uiso 1 1 calc R . . C25 C 0.93661(14) -0.03957(11) 0.27162(8) 0.0400(4) Uani 1 1 d . . . H25A H 0.9033 -0.0577 0.3044 0.048 Uiso 1 1 calc R . . H25B H 0.9735 -0.0911 0.2571 0.048 Uiso 1 1 calc R . . O15 O 1.01127(8) 0.02957(6) 0.28211(4) 0.0278(2) Uani 1 1 d . . . C35 C 1.09604(15) 0.00288(11) 0.31720(8) 0.0446(4) Uani 1 1 d . . . H35A H 1.1336 -0.0483 0.3026 0.054 Uiso 1 1 calc R . . H35B H 1.0674 -0.0144 0.3513 0.054 Uiso 1 1 calc R . . C45 C 1.17186(17) 0.07834(12) 0.32462(9) 0.0551(6) Uani 1 1 d . . . H45A H 1.2295 0.0618 0.3498 0.083 Uiso 1 1 calc R . . H45B H 1.1335 0.1293 0.3380 0.083 Uiso 1 1 calc R . . H45C H 1.2021 0.0933 0.2910 0.083 Uiso 1 1 calc R . . C55 C 0.85334(17) 0.14660(12) 0.37175(7) 0.0445(4) Uani 1 1 d . . . H55A H 0.8147 0.1203 0.4004 0.067 Uiso 1 1 calc R . . H55B H 0.9211 0.1155 0.3679 0.067 Uiso 1 1 calc R . . H55C H 0.8099 0.1420 0.3391 0.067 Uiso 1 1 calc R . . C65 C 0.87530(17) 0.24153(11) 0.38371(7) 0.0400(4) Uani 1 1 d . . . H65A H 0.8072 0.2730 0.3886 0.048 Uiso 1 1 calc R . . H65B H 0.9197 0.2466 0.4165 0.048 Uiso 1 1 calc R . . O25 O 0.92994(9) 0.28000(7) 0.34136(4) 0.0317(2) Uani 1 1 d . . . C75 C 0.94886(13) 0.37261(11) 0.34830(6) 0.0323(3) Uani 1 1 d . . . H75A H 0.8860 0.3997 0.3642 0.039 Uiso 1 1 calc R . . H75B H 0.9574 0.4002 0.3136 0.039 Uiso 1 1 calc R . . C85 C 1.04655(14) 0.39094(13) 0.38254(7) 0.0409(4) Uani 1 1 d . . . H85A H 1.0582 0.4545 0.3847 0.061 Uiso 1 1 calc R . . H85B H 1.1087 0.3629 0.3675 0.061 Uiso 1 1 calc R . . H85C H 1.0365 0.3673 0.4177 0.061 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 0.01433(7) 0.01808(8) 0.01503(8) -0.00062(6) 0.00172(5) -0.00195(5) K1 0.02460(12) 0.02401(13) 0.01913(12) 0.00019(10) 0.00033(9) -0.00017(9) O1 0.0179(4) 0.0307(5) 0.0178(4) 0.0001(3) 0.0035(3) -0.0033(3) N11 0.0155(4) 0.0171(4) 0.0166(4) -0.0019(3) 0.0016(3) -0.0018(3) N21 0.0142(4) 0.0150(4) 0.0164(4) 0.0003(3) 0.0006(3) -0.0014(3) C11 0.0172(5) 0.0211(5) 0.0188(5) -0.0021(4) 0.0035(4) -0.0053(4) C21 0.0161(4) 0.0161(5) 0.0179(5) -0.0008(4) 0.0027(4) -0.0018(4) C31 0.0165(4) 0.0181(5) 0.0161(5) -0.0007(4) 0.0026(4) -0.0026(4) C41 0.0162(4) 0.0138(4) 0.0163(5) 0.0000(4) 0.0010(4) -0.0001(3) C51 0.0203(5) 0.0173(5) 0.0152(5) -0.0001(4) 0.0002(4) -0.0005(4) C61 0.0246(6) 0.0343(7) 0.0224(6) -0.0035(5) 0.0024(5) -0.0156(5) C71 0.0183(5) 0.0305(7) 0.0268(6) -0.0045(5) 0.0063(5) -0.0039(4) C81 0.0274(6) 0.0231(6) 0.0329(7) 0.0050(5) 0.0017(5) -0.0074(5) C91 0.0272(6) 0.0271(6) 0.0163(5) -0.0012(5) 0.0040(4) -0.0041(5) C101 0.0279(6) 0.0244(6) 0.0220(6) 0.0016(5) -0.0040(5) 0.0052(5) C111 0.0269(6) 0.0199(5) 0.0192(6) -0.0028(4) 0.0002(4) -0.0030(4) C12 0.0171(4) 0.0182(5) 0.0155(5) -0.0015(4) 0.0025(4) -0.0042(4) C22 0.0169(5) 0.0229(6) 0.0183(5) -0.0020(4) 0.0002(4) -0.0016(4) C32 0.0210(5) 0.0297(6) 0.0211(6) -0.0002(5) -0.0031(4) -0.0025(5) C42 0.0297(6) 0.0333(7) 0.0174(6) -0.0041(5) -0.0022(5) -0.0084(5) C52 0.0322(6) 0.0218(6) 0.0211(6) -0.0059(5) 0.0043(5) -0.0069(5) C62 0.0238(5) 0.0166(5) 0.0194(5) -0.0018(4) 0.0028(4) -0.0036(4) C72 0.0197(5) 0.0270(6) 0.0222(6) -0.0036(5) -0.0005(4) 0.0069(4) C82 0.0327(7) 0.0235(6) 0.0390(8) -0.0097(6) 0.0031(6) 0.0018(5) C92 0.0226(6) 0.0444(9) 0.0371(8) -0.0023(7) 0.0003(6) 0.0129(6) C102 0.0338(6) 0.0159(5) 0.0256(7) -0.0020(4) 0.0018(5) 0.0024(5) C112 0.0332(7) 0.0217(6) 0.0381(8) 0.0007(6) 0.0067(6) 0.0032(5) C122 0.0536(9) 0.0193(6) 0.0368(8) 0.0029(6) 0.0136(7) 0.0014(6) C13 0.0150(4) 0.0163(5) 0.0155(5) -0.0007(4) 0.0002(4) -0.0017(3) C23 0.0151(4) 0.0191(5) 0.0187(5) -0.0003(4) -0.0006(4) -0.0002(4) C33 0.0150(5) 0.0266(6) 0.0232(6) -0.0014(5) -0.0005(4) -0.0004(4) C43 0.0175(5) 0.0279(6) 0.0227(6) -0.0014(5) 0.0004(4) -0.0072(4) C53 0.0230(5) 0.0202(5) 0.0195(6) -0.0005(4) -0.0006(4) -0.0073(4) C63 0.0189(5) 0.0153(5) 0.0166(5) -0.0005(4) -0.0001(4) -0.0024(4) C73 0.0191(5) 0.0166(5) 0.0280(6) -0.0004(4) 0.0002(4) 0.0023(4) C83 0.0322(7) 0.0238(6) 0.0353(8) -0.0072(6) 0.0010(6) 0.0042(5) C93 0.0246(6) 0.0249(6) 0.0399(8) 0.0050(6) -0.0010(6) 0.0063(5) C103 0.0237(5) 0.0158(5) 0.0205(6) 0.0006(4) 0.0008(4) -0.0002(4) C113 0.0267(6) 0.0200(6) 0.0263(6) 0.0035(5) -0.0016(5) 0.0004(4) C123 0.0376(7) 0.0162(5) 0.0307(7) -0.0031(5) -0.0002(6) 0.0011(5) C14 0.0188(5) 0.0221(5) 0.0193(6) 0.0049(4) 0.0035(4) 0.0024(4) C24 0.0260(6) 0.0286(6) 0.0193(6) 0.0018(5) 0.0055(5) 0.0047(5) C34 0.0300(7) 0.0436(9) 0.0249(7) 0.0078(6) 0.0120(5) 0.0104(6) C44 0.0215(6) 0.0461(9) 0.0364(8) 0.0144(7) 0.0103(6) 0.0046(6) C54 0.0191(5) 0.0397(8) 0.0364(8) 0.0092(6) 0.0014(5) -0.0014(5) C64 0.0183(5) 0.0325(7) 0.0223(6) 0.0024(5) 0.0008(4) -0.0004(4) C15 0.0429(9) 0.0617(12) 0.0316(8) 0.0139(8) -0.0089(7) -0.0259(8) C25 0.0388(8) 0.0295(8) 0.0508(11) 0.0002(7) -0.0093(7) -0.0071(6) O15 0.0318(5) 0.0227(5) 0.0282(5) 0.0007(4) -0.0086(4) -0.0023(4) C35 0.0448(9) 0.0276(8) 0.0593(12) 0.0080(7) -0.0236(8) 0.0001(7) C45 0.0593(12) 0.0345(9) 0.0680(14) 0.0113(9) -0.0414(11) -0.0110(8) C55 0.0688(12) 0.0336(8) 0.0321(8) -0.0026(7) 0.0136(8) -0.0091(8) C65 0.0605(11) 0.0343(8) 0.0264(7) -0.0024(6) 0.0162(7) -0.0081(7) O25 0.0404(6) 0.0344(6) 0.0206(5) -0.0037(4) 0.0069(4) -0.0067(4) C75 0.0344(7) 0.0325(7) 0.0302(7) 0.0030(6) 0.0042(6) 0.0020(6) C85 0.0399(9) 0.0443(10) 0.0384(9) -0.0069(7) -0.0008(7) -0.0051(7) _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 N21 1.9130(10) . ? Fe1 O1 1.9220(9) . ? Fe1 N11 1.9258(10) . ? Fe1 K1 3.9068(4) . ? K1 O1 2.6092(10) . ? K1 O25 2.7256(11) . ? K1 O15 2.7534(10) . ? K1 C32 3.1763(14) . ? K1 C22 3.2383(12) . ? K1 C14 3.2488(13) . ? K1 C42 3.2898(14) . ? K1 C24 3.3205(14) . ? K1 C52 3.4210(14) . ? K1 C12 3.4306(12) . ? K1 C62 3.4932(13) . ? O1 C14 1.3377(14) . ? N11 C21 1.3564(15) . ? N11 C12 1.4145(15) . ? N21 C41 1.3678(14) . ? N21 C13 1.4270(14) . ? C11 C61 1.5357(18) . ? C11 C71 1.5400(18) . ? C11 C81 1.5429(19) . ? C11 C21 1.5630(16) . ? C21 C31 1.4119(17) . ? C31 C41 1.4050(16) . ? C31 H31A 0.9500 . ? C41 C51 1.5568(17) . ? C51 C111 1.5329(17) . ? C51 C101 1.5362(18) . ? C51 C91 1.5426(17) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C62 1.4125(17) . ? C12 C22 1.4161(17) . ? C22 C32 1.3976(18) . ? C22 C72 1.5188(18) . ? C32 C42 1.390(2) . ? C32 H32A 0.9500 . ? C42 C52 1.385(2) . ? C42 H42A 0.9500 . ? C52 C62 1.4001(19) . ? C52 H52A 0.9500 . ? C62 C102 1.5193(19) . ? C72 C92 1.5236(18) . ? C72 C82 1.527(2) . ? C72 H72A 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.526(2) . ? C102 C122 1.528(2) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.4190(16) . ? C13 C63 1.4208(16) . ? C23 C33 1.3980(16) . ? C23 C73 1.5187(17) . ? C33 C43 1.3823(19) . ? C33 H33A 0.9500 . ? C43 C53 1.3890(19) . ? C43 H43A 0.9500 . ? C53 C63 1.3932(16) . ? C53 H53A 0.9500 . ? C63 C103 1.5212(17) . ? C73 C83 1.532(2) . ? C73 C93 1.5341(19) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C113 1.5297(18) . ? C103 C123 1.5328(18) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C14 C64 1.3971(19) . ? C14 C24 1.4032(18) . ? C24 C34 1.3945(19) . ? C24 H24A 0.9500 . ? C34 C44 1.383(2) . ? C34 H34A 0.9500 . ? C44 C54 1.382(2) . ? C44 H44A 0.9500 . ? C54 C64 1.3860(18) . ? C54 H54A 0.9500 . ? C64 H64A 0.9500 . ? C15 C25 1.491(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C25 O15 1.4257(18) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? O15 C35 1.4206(19) . ? C35 C45 1.497(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C55 C65 1.499(2) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C65 O25 1.4285(19) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? O25 C75 1.4384(19) . ? C75 C85 1.501(2) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? 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 N21 Fe1 O1 142.28(4) . . ? N21 Fe1 N11 100.92(4) . . ? O1 Fe1 N11 116.80(4) . . ? N21 Fe1 K1 159.86(3) . . ? O1 Fe1 K1 36.00(3) . . ? N11 Fe1 K1 86.13(3) . . ? O1 K1 O25 112.57(3) . . ? O1 K1 O15 117.80(3) . . ? O25 K1 O15 101.37(3) . . ? O1 K1 C32 108.36(3) . . ? O25 K1 C32 109.91(4) . . ? O15 K1 C32 106.45(4) . . ? O1 K1 C22 85.67(3) . . ? O25 K1 C22 130.86(3) . . ? O15 K1 C22 109.53(3) . . ? C32 K1 C22 25.15(3) . . ? O1 K1 C14 23.28(3) . . ? O25 K1 C14 96.32(3) . . ? O15 K1 C14 107.66(3) . . ? C32 K1 C14 131.21(3) . . ? C22 K1 C14 108.94(3) . . ? O1 K1 C42 109.54(3) . . ? O25 K1 C42 87.51(3) . . ? O15 K1 C42 122.89(4) . . ? C32 K1 C42 24.76(4) . . ? C22 K1 C42 43.65(3) . . ? C14 K1 C42 127.48(4) . . ? O1 K1 C24 45.18(3) . . ? O25 K1 C24 71.83(4) . . ? O15 K1 C24 109.30(3) . . ? C32 K1 C24 143.05(4) . . ? C22 K1 C24 127.70(3) . . ? C14 K1 C24 24.64(3) . . ? C42 K1 C24 126.76(4) . . ? O1 K1 C52 89.18(3) . . ? O25 K1 C52 84.07(3) . . ? O15 K1 C52 146.55(3) . . ? C32 K1 C52 42.46(4) . . ? C22 K1 C52 49.60(3) . . ? C14 K1 C52 104.43(3) . . ? C42 K1 C52 23.71(4) . . ? C24 K1 C52 103.77(4) . . ? O1 K1 C12 65.67(3) . . ? O25 K1 C12 123.97(3) . . ? O15 K1 C12 130.14(3) . . ? C32 K1 C12 42.81(3) . . ? C22 K1 C12 24.30(3) . . ? C14 K1 C12 88.40(3) . . ? C42 K1 C12 49.18(3) . . ? C24 K1 C12 104.09(3) . . ? C52 K1 C12 41.37(3) . . ? O1 K1 C62 67.82(3) . . ? O25 K1 C62 100.85(3) . . ? O15 K1 C62 152.03(3) . . ? C32 K1 C62 49.40(3) . . ? C22 K1 C62 42.50(3) . . ? C14 K1 C62 86.49(3) . . ? C42 K1 C62 41.81(3) . . ? C24 K1 C62 93.66(3) . . ? C52 K1 C62 23.34(3) . . ? C12 K1 C62 23.52(3) . . ? O1 K1 Fe1 25.66(2) . . ? O25 K1 Fe1 132.77(3) . . ? O15 K1 Fe1 117.49(2) . . ? C32 K1 Fe1 84.85(3) . . ? C22 K1 Fe1 60.81(2) . . ? C14 K1 Fe1 48.50(2) . . ? C42 K1 Fe1 92.50(3) . . ? C24 K1 Fe1 70.73(2) . . ? C52 K1 Fe1 77.97(2) . . ? C12 K1 Fe1 43.96(2) . . ? C62 K1 Fe1 54.64(2) . . ? C14 O1 Fe1 133.13(8) . . ? C14 O1 K1 106.29(7) . . ? Fe1 O1 K1 118.34(4) . . ? C21 N11 C12 126.37(10) . . ? C21 N11 Fe1 121.64(8) . . ? C12 N11 Fe1 111.87(7) . . ? C41 N21 C13 127.61(10) . . ? C41 N21 Fe1 121.93(8) . . ? C13 N21 Fe1 110.43(7) . . ? C61 C11 C71 105.67(11) . . ? C61 C11 C81 106.22(11) . . ? C71 C11 C81 108.90(11) . . ? C61 C11 C21 117.25(10) . . ? C71 C11 C21 110.00(10) . . ? C81 C11 C21 108.51(10) . . ? N11 C21 C31 120.76(10) . . ? N11 C21 C11 125.58(10) . . ? C31 C21 C11 113.55(10) . . ? C41 C31 C21 134.16(11) . . ? C41 C31 H31A 112.9 . . ? C21 C31 H31A 112.9 . . ? N21 C41 C31 120.43(10) . . ? N21 C41 C51 122.57(10) . . ? C31 C41 C51 116.90(10) . . ? C111 C51 C101 108.44(10) . . ? C111 C51 C91 105.16(10) . . ? C101 C51 C91 106.90(10) . . ? C111 C51 C41 113.16(10) . . ? C101 C51 C41 109.96(10) . . ? C91 C51 C41 112.88(10) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C62 C12 N11 119.57(11) . . ? C62 C12 C22 120.15(11) . . ? N11 C12 C22 120.07(10) . . ? C62 C12 K1 80.73(7) . . ? N11 C12 K1 115.56(7) . . ? C22 C12 K1 70.22(7) . . ? C32 C22 C12 118.87(11) . . ? C32 C22 C72 120.92(11) . . ? C12 C22 C72 120.19(11) . . ? C32 C22 K1 74.95(7) . . ? C12 C22 K1 85.48(7) . . ? C72 C22 K1 107.97(8) . . ? C42 C32 C22 121.07(13) . . ? C42 C32 K1 82.19(8) . . ? C22 C32 K1 79.91(7) . . ? C42 C32 H32A 119.5 . . ? C22 C32 H32A 119.5 . . ? K1 C32 H32A 108.4 . . ? C52 C42 C32 119.71(12) . . ? C52 C42 K1 83.47(8) . . ? C32 C42 K1 73.05(8) . . ? C52 C42 H42A 120.1 . . ? C32 C42 H42A 120.1 . . ? K1 C42 H42A 113.8 . . ? C42 C52 C62 121.32(12) . . ? C42 C52 K1 72.82(8) . . ? C62 C52 K1 81.23(7) . . ? C42 C52 H52A 119.3 . . ? C62 C52 H52A 119.3 . . ? K1 C52 H52A 117.2 . . ? C52 C62 C12 118.74(12) . . ? C52 C62 C102 119.88(11) . . ? C12 C62 C102 121.37(11) . . ? C52 C62 K1 75.44(7) . . ? C12 C62 K1 75.75(7) . . ? C102 C62 K1 120.27(8) . . ? C22 C72 C92 113.85(12) . . ? C22 C72 C82 109.68(11) . . ? C92 C72 C82 110.30(12) . . ? C22 C72 H72A 107.6 . . ? C92 C72 H72A 107.6 . . ? C82 C72 H72A 107.6 . . ? C72 C82 H82A 109.5 . . ? C72 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C72 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C72 C92 H92A 109.5 . . ? C72 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C72 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C62 C102 C112 112.15(12) . . ? C62 C102 C122 112.00(12) . . ? C112 C102 C122 109.73(11) . . ? C62 C102 H10D 107.6 . . ? C112 C102 H10D 107.6 . . ? C122 C102 H10D 107.6 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 C63 119.75(10) . . ? C23 C13 N21 119.66(10) . . ? C63 C13 N21 119.91(10) . . ? C33 C23 C13 118.71(11) . . ? C33 C23 C73 119.05(11) . . ? C13 C23 C73 122.08(10) . . ? C43 C33 C23 121.77(11) . . ? C43 C33 H33A 119.1 . . ? C23 C33 H33A 119.1 . . ? C33 C43 C53 119.27(11) . . ? C33 C43 H43A 120.4 . . ? C53 C43 H43A 120.4 . . ? C43 C53 C63 121.64(11) . . ? C43 C53 H53A 119.2 . . ? C63 C53 H53A 119.2 . . ? C53 C63 C13 118.86(11) . . ? C53 C63 C103 119.91(11) . . ? C13 C63 C103 121.10(10) . . ? C23 C73 C83 110.26(11) . . ? C23 C73 C93 113.06(11) . . ? C83 C73 C93 109.56(11) . . ? C23 C73 H73A 107.9 . . ? C83 C73 H73A 107.9 . . ? C93 C73 H73A 107.9 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C113 109.60(10) . . ? C63 C103 C123 113.28(11) . . ? C113 C103 C123 109.71(11) . . ? C63 C103 H10E 108.0 . . ? C113 C103 H10E 108.0 . . ? C123 C103 H10E 108.0 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? O1 C14 C64 122.35(12) . . ? O1 C14 C24 119.74(12) . . ? C64 C14 C24 117.89(12) . . ? O1 C14 K1 50.43(6) . . ? C64 C14 K1 142.66(9) . . ? C24 C14 K1 80.54(8) . . ? C34 C24 C14 120.53(14) . . ? C34 C24 K1 144.85(10) . . ? C14 C24 K1 74.82(7) . . ? C34 C24 H24A 119.7 . . ? C14 C24 H24A 119.7 . . ? K1 C24 H24A 55.9 . . ? C44 C34 C24 120.78(14) . . ? C44 C34 H34A 119.6 . . ? C24 C34 H34A 119.6 . . ? C54 C44 C34 118.92(13) . . ? C54 C44 H44A 120.5 . . ? C34 C44 H44A 120.5 . . ? C44 C54 C64 121.02(15) . . ? C44 C54 H54A 119.5 . . ? C64 C54 H54A 119.5 . . ? C54 C64 C14 120.85(13) . . ? C54 C64 H64A 119.6 . . ? C14 C64 H64A 119.6 . . ? C25 C15 H15A 109.5 . . ? C25 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C25 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? O15 C25 C15 108.43(14) . . ? O15 C25 H25A 110.0 . . ? C15 C25 H25A 110.0 . . ? O15 C25 H25B 110.0 . . ? C15 C25 H25B 110.0 . . ? H25A C25 H25B 108.4 . . ? C35 O15 C25 112.06(12) . . ? C35 O15 K1 123.19(9) . . ? C25 O15 K1 124.22(9) . . ? O15 C35 C45 108.36(13) . . ? O15 C35 H35A 110.0 . . ? C45 C35 H35A 110.0 . . ? O15 C35 H35B 110.0 . . ? C45 C35 H35B 110.0 . . ? H35A C35 H35B 108.4 . . ? C35 C45 H45A 109.5 . . ? C35 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C35 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C65 C55 H55A 109.5 . . ? C65 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C65 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? O25 C65 C55 109.27(13) . . ? O25 C65 H65A 109.8 . . ? C55 C65 H65A 109.8 . . ? O25 C65 H65B 109.8 . . ? C55 C65 H65B 109.8 . . ? H65A C65 H65B 108.3 . . ? C65 O25 C75 112.93(12) . . ? C65 O25 K1 127.18(9) . . ? C75 O25 K1 119.64(9) . . ? O25 C75 C85 112.34(14) . . ? O25 C75 H75A 109.1 . . ? C85 C75 H75A 109.1 . . ? O25 C75 H75B 109.1 . . ? C85 C75 H75B 109.1 . . ? H75A C75 H75B 107.9 . . ? C75 C85 H85A 109.5 . . ? C75 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C75 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 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 N21 Fe1 K1 O1 -98.94(10) . . . . ? N11 Fe1 K1 O1 149.53(6) . . . . ? N21 Fe1 K1 O25 -143.04(9) . . . . ? O1 Fe1 K1 O25 -44.11(6) . . . . ? N11 Fe1 K1 O25 105.42(5) . . . . ? N21 Fe1 K1 O15 -1.42(9) . . . . ? O1 Fe1 K1 O15 97.52(6) . . . . ? N11 Fe1 K1 O15 -112.96(4) . . . . ? N21 Fe1 K1 C32 104.46(9) . . . . ? O1 Fe1 K1 C32 -156.60(6) . . . . ? N11 Fe1 K1 C32 -7.07(4) . . . . ? N21 Fe1 K1 C22 96.68(9) . . . . ? O1 Fe1 K1 C22 -164.38(6) . . . . ? N11 Fe1 K1 C22 -14.85(4) . . . . ? N21 Fe1 K1 C14 -91.21(9) . . . . ? O1 Fe1 K1 C14 7.73(6) . . . . ? N11 Fe1 K1 C14 157.26(4) . . . . ? N21 Fe1 K1 C42 128.03(9) . . . . ? O1 Fe1 K1 C42 -133.03(6) . . . . ? N11 Fe1 K1 C42 16.50(4) . . . . ? N21 Fe1 K1 C24 -103.71(9) . . . . ? O1 Fe1 K1 C24 -4.77(6) . . . . ? N11 Fe1 K1 C24 144.76(4) . . . . ? N21 Fe1 K1 C52 146.88(9) . . . . ? O1 Fe1 K1 C52 -114.18(6) . . . . ? N11 Fe1 K1 C52 35.35(4) . . . . ? N21 Fe1 K1 C12 119.07(9) . . . . ? O1 Fe1 K1 C12 -141.99(6) . . . . ? N11 Fe1 K1 C12 7.53(4) . . . . ? N21 Fe1 K1 C62 146.96(9) . . . . ? O1 Fe1 K1 C62 -114.10(6) . . . . ? N11 Fe1 K1 C62 35.43(4) . . . . ? N21 Fe1 O1 C14 -14.18(15) . . . . ? N11 Fe1 O1 C14 165.06(11) . . . . ? K1 Fe1 O1 C14 -160.41(14) . . . . ? N21 Fe1 O1 K1 146.22(5) . . . . ? N11 Fe1 O1 K1 -34.53(6) . . . . ? O25 K1 O1 C14 -48.36(9) . . . . ? O15 K1 O1 C14 69.05(8) . . . . ? C32 K1 O1 C14 -170.14(8) . . . . ? C22 K1 O1 C14 178.87(8) . . . . ? C42 K1 O1 C14 -143.97(8) . . . . ? C24 K1 O1 C14 -21.12(7) . . . . ? C52 K1 O1 C14 -131.60(8) . . . . ? C12 K1 O1 C14 -166.79(9) . . . . ? C62 K1 O1 C14 -141.26(8) . . . . ? Fe1 K1 O1 C14 165.23(11) . . . . ? O25 K1 O1 Fe1 146.40(5) . . . . ? O15 K1 O1 Fe1 -96.18(5) . . . . ? C32 K1 O1 Fe1 24.63(6) . . . . ? C22 K1 O1 Fe1 13.64(5) . . . . ? C14 K1 O1 Fe1 -165.23(11) . . . . ? C42 K1 O1 Fe1 50.80(6) . . . . ? C24 K1 O1 Fe1 173.65(7) . . . . ? C52 K1 O1 Fe1 63.17(5) . . . . ? C12 K1 O1 Fe1 27.98(4) . . . . ? C62 K1 O1 Fe1 53.50(5) . . . . ? N21 Fe1 N11 C21 1.37(10) . . . . ? O1 Fe1 N11 C21 -178.16(8) . . . . ? K1 Fe1 N11 C21 162.33(9) . . . . ? N21 Fe1 N11 C12 -174.72(8) . . . . ? O1 Fe1 N11 C12 5.75(9) . . . . ? K1 Fe1 N11 C12 -13.76(8) . . . . ? O1 Fe1 N21 C41 -178.26(8) . . . . ? N11 Fe1 N21 C41 2.43(9) . . . . ? K1 Fe1 N21 C41 -106.63(10) . . . . ? O1 Fe1 N21 C13 3.75(11) . . . . ? N11 Fe1 N21 C13 -175.56(7) . . . . ? K1 Fe1 N21 C13 75.38(11) . . . . ? C12 N11 C21 C31 171.46(11) . . . . ? Fe1 N11 C21 C31 -4.02(15) . . . . ? C12 N11 C21 C11 -12.50(18) . . . . ? Fe1 N11 C21 C11 172.01(9) . . . . ? C61 C11 C21 N11 4.76(18) . . . . ? C71 C11 C21 N11 125.48(13) . . . . ? C81 C11 C21 N11 -115.48(13) . . . . ? C61 C11 C21 C31 -178.96(11) . . . . ? C71 C11 C21 C31 -58.24(14) . . . . ? C81 C11 C21 C31 60.81(13) . . . . ? N11 C21 C31 C41 3.7(2) . . . . ? C11 C21 C31 C41 -172.82(12) . . . . ? C13 N21 C41 C31 174.11(11) . . . . ? Fe1 N21 C41 C31 -3.50(15) . . . . ? C13 N21 C41 C51 -2.16(17) . . . . ? Fe1 N21 C41 C51 -179.77(8) . . . . ? C21 C31 C41 N21 0.6(2) . . . . ? C21 C31 C41 C51 177.09(12) . . . . ? N21 C41 C51 C111 -53.90(14) . . . . ? C31 C41 C51 C111 129.70(11) . . . . ? N21 C41 C51 C101 67.52(14) . . . . ? C31 C41 C51 C101 -108.87(12) . . . . ? N21 C41 C51 C91 -173.20(11) . . . . ? C31 C41 C51 C91 10.41(15) . . . . ? C21 N11 C12 C62 107.78(13) . . . . ? Fe1 N11 C12 C62 -76.36(12) . . . . ? C21 N11 C12 C22 -77.44(15) . . . . ? Fe1 N11 C12 C22 98.42(11) . . . . ? C21 N11 C12 K1 -158.43(9) . . . . ? Fe1 N11 C12 K1 17.43(9) . . . . ? O1 K1 C12 C62 90.04(7) . . . . ? O25 K1 C12 C62 -11.69(8) . . . . ? O15 K1 C12 C62 -163.21(7) . . . . ? C32 K1 C12 C62 -94.63(8) . . . . ? C22 K1 C12 C62 -126.84(11) . . . . ? C14 K1 C12 C62 84.86(7) . . . . ? C42 K1 C12 C62 -61.08(7) . . . . ? C24 K1 C12 C62 65.69(8) . . . . ? C52 K1 C12 C62 -29.27(7) . . . . ? Fe1 K1 C12 C62 107.05(8) . . . . ? O1 K1 C12 N11 -28.40(7) . . . . ? O25 K1 C12 N11 -130.13(8) . . . . ? O15 K1 C12 N11 78.35(9) . . . . ? C32 K1 C12 N11 146.93(10) . . . . ? C22 K1 C12 N11 114.72(11) . . . . ? C14 K1 C12 N11 -33.58(8) . . . . ? C42 K1 C12 N11 -179.51(10) . . . . ? C24 K1 C12 N11 -52.75(8) . . . . ? C52 K1 C12 N11 -147.71(10) . . . . ? C62 K1 C12 N11 -118.44(12) . . . . ? Fe1 K1 C12 N11 -11.38(6) . . . . ? O1 K1 C12 C22 -143.12(8) . . . . ? O25 K1 C12 C22 115.15(7) . . . . ? O15 K1 C12 C22 -36.37(8) . . . . ? C32 K1 C12 C22 32.21(7) . . . . ? C14 K1 C12 C22 -148.30(7) . . . . ? C42 K1 C12 C22 65.77(7) . . . . ? C24 K1 C12 C22 -167.47(7) . . . . ? C52 K1 C12 C22 97.57(8) . . . . ? C62 K1 C12 C22 126.84(11) . . . . ? Fe1 K1 C12 C22 -126.10(8) . . . . ? C62 C12 C22 C32 -4.07(17) . . . . ? N11 C12 C22 C32 -178.82(11) . . . . ? K1 C12 C22 C32 -70.06(10) . . . . ? C62 C12 C22 C72 174.17(11) . . . . ? N11 C12 C22 C72 -0.58(17) . . . . ? K1 C12 C22 C72 108.18(11) . . . . ? C62 C12 C22 K1 65.99(10) . . . . ? N11 C12 C22 K1 -108.76(10) . . . . ? O1 K1 C22 C32 154.78(8) . . . . ? O25 K1 C22 C32 38.46(9) . . . . ? O15 K1 C22 C32 -87.22(8) . . . . ? C14 K1 C22 C32 155.26(8) . . . . ? C42 K1 C22 C32 30.35(8) . . . . ? C24 K1 C22 C32 136.94(8) . . . . ? C52 K1 C22 C32 62.17(8) . . . . ? C12 K1 C22 C32 121.52(11) . . . . ? C62 K1 C22 C32 93.31(9) . . . . ? Fe1 K1 C22 C32 161.50(8) . . . . ? O1 K1 C22 C12 33.26(7) . . . . ? O25 K1 C22 C12 -83.06(8) . . . . ? O15 K1 C22 C12 151.25(7) . . . . ? C32 K1 C22 C12 -121.52(11) . . . . ? C14 K1 C22 C12 33.74(8) . . . . ? C42 K1 C22 C12 -91.18(8) . . . . ? C24 K1 C22 C12 15.42(9) . . . . ? C52 K1 C22 C12 -59.35(7) . . . . ? C62 K1 C22 C12 -28.21(6) . . . . ? Fe1 K1 C22 C12 39.98(6) . . . . ? O1 K1 C22 C72 -87.04(8) . . . . ? O25 K1 C22 C72 156.63(7) . . . . ? O15 K1 C22 C72 30.95(8) . . . . ? C32 K1 C22 C72 118.17(12) . . . . ? C14 K1 C22 C72 -86.57(8) . . . . ? C42 K1 C22 C72 148.52(10) . . . . ? C24 K1 C22 C72 -104.89(8) . . . . ? C52 K1 C22 C72 -179.66(10) . . . . ? C12 K1 C22 C72 -120.31(11) . . . . ? C62 K1 C22 C72 -148.52(10) . . . . ? Fe1 K1 C22 C72 -80.33(8) . . . . ? C12 C22 C32 C42 1.59(19) . . . . ? C72 C22 C32 C42 -176.64(12) . . . . ? K1 C22 C32 C42 -74.43(12) . . . . ? C12 C22 C32 K1 76.03(10) . . . . ? C72 C22 C32 K1 -102.20(11) . . . . ? O1 K1 C32 C42 97.02(8) . . . . ? O25 K1 C32 C42 -26.37(9) . . . . ? O15 K1 C32 C42 -135.37(8) . . . . ? C22 K1 C32 C42 123.61(13) . . . . ? C14 K1 C32 C42 91.86(9) . . . . ? C24 K1 C32 C42 59.61(10) . . . . ? C52 K1 C32 C42 29.67(8) . . . . ? C12 K1 C32 C42 92.53(9) . . . . ? C62 K1 C32 C42 60.94(8) . . . . ? Fe1 K1 C32 C42 107.46(8) . . . . ? O1 K1 C32 C22 -26.59(9) . . . . ? O25 K1 C32 C22 -149.98(8) . . . . ? O15 K1 C32 C22 101.02(8) . . . . ? C14 K1 C32 C22 -31.75(10) . . . . ? C42 K1 C32 C22 -123.61(13) . . . . ? C24 K1 C32 C22 -64.00(10) . . . . ? C52 K1 C32 C22 -93.94(9) . . . . ? C12 K1 C32 C22 -31.08(7) . . . . ? C62 K1 C32 C22 -62.67(8) . . . . ? Fe1 K1 C32 C22 -16.15(7) . . . . ? C22 C32 C42 C52 1.3(2) . . . . ? K1 C32 C42 C52 -71.89(12) . . . . ? C22 C32 C42 K1 73.19(12) . . . . ? O1 K1 C42 C52 32.19(9) . . . . ? O25 K1 C42 C52 -80.90(8) . . . . ? O15 K1 C42 C52 177.16(7) . . . . ? C32 K1 C42 C52 123.81(12) . . . . ? C22 K1 C42 C52 92.96(9) . . . . ? C14 K1 C42 C52 15.16(10) . . . . ? C24 K1 C42 C52 -15.87(10) . . . . ? C12 K1 C42 C52 60.03(8) . . . . ? C62 K1 C42 C52 28.43(7) . . . . ? Fe1 K1 C42 C52 51.82(8) . . . . ? O1 K1 C42 C32 -91.61(9) . . . . ? O25 K1 C42 C32 155.29(9) . . . . ? O15 K1 C42 C32 53.35(9) . . . . ? C22 K1 C42 C32 -30.84(7) . . . . ? C14 K1 C42 C32 -108.65(9) . . . . ? C24 K1 C42 C32 -139.67(8) . . . . ? C52 K1 C42 C32 -123.81(12) . . . . ? C12 K1 C42 C32 -63.77(8) . . . . ? C62 K1 C42 C32 -95.37(9) . . . . ? Fe1 K1 C42 C32 -71.99(8) . . . . ? C32 C42 C52 C62 -1.8(2) . . . . ? K1 C42 C52 C62 -67.98(12) . . . . ? C32 C42 C52 K1 66.23(12) . . . . ? O1 K1 C52 C42 -149.86(8) . . . . ? O25 K1 C52 C42 97.35(8) . . . . ? O15 K1 C52 C42 -4.33(11) . . . . ? C32 K1 C52 C42 -31.03(8) . . . . ? C22 K1 C52 C42 -64.85(8) . . . . ? C14 K1 C52 C42 -167.63(8) . . . . ? C24 K1 C52 C42 166.97(8) . . . . ? C12 K1 C52 C42 -97.24(9) . . . . ? C62 K1 C52 C42 -126.75(12) . . . . ? Fe1 K1 C52 C42 -126.59(8) . . . . ? O1 K1 C52 C62 -23.11(8) . . . . ? O25 K1 C52 C62 -135.91(8) . . . . ? O15 K1 C52 C62 122.42(8) . . . . ? C32 K1 C52 C62 95.72(9) . . . . ? C22 K1 C52 C62 61.89(8) . . . . ? C14 K1 C52 C62 -40.88(8) . . . . ? C42 K1 C52 C62 126.75(12) . . . . ? C24 K1 C52 C62 -66.29(8) . . . . ? C12 K1 C52 C62 29.51(7) . . . . ? Fe1 K1 C52 C62 0.16(7) . . . . ? C42 C52 C62 C12 -0.72(19) . . . . ? K1 C52 C62 C12 -64.38(10) . . . . ? C42 C52 C62 C102 -179.51(12) . . . . ? K1 C52 C62 C102 116.84(11) . . . . ? C42 C52 C62 K1 63.66(12) . . . . ? N11 C12 C62 C52 178.41(11) . . . . ? C22 C12 C62 C52 3.64(17) . . . . ? K1 C12 C62 C52 64.21(11) . . . . ? N11 C12 C62 C102 -2.82(17) . . . . ? C22 C12 C62 C102 -177.59(11) . . . . ? K1 C12 C62 C102 -117.03(11) . . . . ? N11 C12 C62 K1 114.20(10) . . . . ? C22 C12 C62 K1 -60.57(10) . . . . ? O1 K1 C62 C52 154.92(8) . . . . ? O25 K1 C62 C52 44.80(8) . . . . ? O15 K1 C62 C52 -97.25(10) . . . . ? C32 K1 C62 C52 -62.21(8) . . . . ? C22 K1 C62 C52 -96.17(9) . . . . ? C14 K1 C62 C52 140.58(8) . . . . ? C42 K1 C62 C52 -28.90(8) . . . . ? C24 K1 C62 C52 116.99(8) . . . . ? C12 K1 C62 C52 -125.34(12) . . . . ? Fe1 K1 C62 C52 -179.81(9) . . . . ? O1 K1 C62 C12 -79.73(7) . . . . ? O25 K1 C62 C12 170.15(7) . . . . ? O15 K1 C62 C12 28.09(11) . . . . ? C32 K1 C62 C12 63.14(7) . . . . ? C22 K1 C62 C12 29.17(7) . . . . ? C14 K1 C62 C12 -94.08(7) . . . . ? C42 K1 C62 C12 96.44(8) . . . . ? C24 K1 C62 C12 -117.66(7) . . . . ? C52 K1 C62 C12 125.34(12) . . . . ? Fe1 K1 C62 C12 -54.47(6) . . . . ? O1 K1 C62 C102 38.54(9) . . . . ? O25 K1 C62 C102 -71.58(9) . . . . ? O15 K1 C62 C102 146.36(9) . . . . ? C32 K1 C62 C102 -178.59(11) . . . . ? C22 K1 C62 C102 147.44(11) . . . . ? C14 K1 C62 C102 24.19(9) . . . . ? C42 K1 C62 C102 -145.29(11) . . . . ? C24 K1 C62 C102 0.61(9) . . . . ? C52 K1 C62 C102 -116.38(13) . . . . ? C12 K1 C62 C102 118.27(13) . . . . ? Fe1 K1 C62 C102 63.80(9) . . . . ? C32 C22 C72 C92 -37.06(18) . . . . ? C12 C22 C72 C92 144.73(13) . . . . ? K1 C22 C72 C92 -119.94(11) . . . . ? C32 C22 C72 C82 87.06(15) . . . . ? C12 C22 C72 C82 -91.15(14) . . . . ? K1 C22 C72 C82 4.18(12) . . . . ? C52 C62 C102 C112 -55.82(16) . . . . ? C12 C62 C102 C112 125.43(13) . . . . ? K1 C62 C102 C112 34.16(14) . . . . ? C52 C62 C102 C122 68.07(16) . . . . ? C12 C62 C102 C122 -110.69(14) . . . . ? K1 C62 C102 C122 158.05(9) . . . . ? C41 N21 C13 C23 -95.66(14) . . . . ? Fe1 N21 C13 C23 82.19(11) . . . . ? C41 N21 C13 C63 93.80(14) . . . . ? Fe1 N21 C13 C63 -88.35(11) . . . . ? C63 C13 C23 C33 -0.47(17) . . . . ? N21 C13 C23 C33 -171.03(11) . . . . ? C63 C13 C23 C73 174.83(11) . . . . ? N21 C13 C23 C73 4.27(17) . . . . ? C13 C23 C33 C43 -0.27(19) . . . . ? C73 C23 C33 C43 -175.71(12) . . . . ? C23 C33 C43 C53 0.5(2) . . . . ? C33 C43 C53 C63 0.0(2) . . . . ? C43 C53 C63 C13 -0.69(18) . . . . ? C43 C53 C63 C103 175.22(12) . . . . ? C23 C13 C63 C53 0.94(17) . . . . ? N21 C13 C63 C53 171.47(11) . . . . ? C23 C13 C63 C103 -174.92(11) . . . . ? N21 C13 C63 C103 -4.39(17) . . . . ? C33 C23 C73 C83 74.22(15) . . . . ? C13 C23 C73 C83 -101.06(13) . . . . ? C33 C23 C73 C93 -48.79(16) . . . . ? C13 C23 C73 C93 135.92(12) . . . . ? C53 C63 C103 C113 -78.74(14) . . . . ? C13 C63 C103 C113 97.08(13) . . . . ? C53 C63 C103 C123 44.14(16) . . . . ? C13 C63 C103 C123 -140.04(12) . . . . ? Fe1 O1 C14 C64 27.88(19) . . . . ? K1 O1 C14 C64 -134.22(11) . . . . ? Fe1 O1 C14 C24 -153.76(10) . . . . ? K1 O1 C14 C24 44.15(13) . . . . ? Fe1 O1 C14 K1 162.09(13) . . . . ? O25 K1 C14 O1 136.02(8) . . . . ? O15 K1 C14 O1 -119.89(8) . . . . ? C32 K1 C14 O1 12.48(10) . . . . ? C22 K1 C14 O1 -1.20(9) . . . . ? C42 K1 C14 O1 44.31(9) . . . . ? C24 K1 C14 O1 142.18(13) . . . . ? C52 K1 C14 O1 50.54(8) . . . . ? C12 K1 C14 O1 12.02(8) . . . . ? C62 K1 C14 O1 35.49(8) . . . . ? Fe1 K1 C14 O1 -8.47(6) . . . . ? O1 K1 C14 C64 93.51(16) . . . . ? O25 K1 C14 C64 -130.46(14) . . . . ? O15 K1 C14 C64 -26.38(15) . . . . ? C32 K1 C14 C64 105.99(14) . . . . ? C22 K1 C14 C64 92.32(14) . . . . ? C42 K1 C14 C64 137.82(14) . . . . ? C24 K1 C14 C64 -124.30(18) . . . . ? C52 K1 C14 C64 144.06(14) . . . . ? C12 K1 C14 C64 105.54(14) . . . . ? C62 K1 C14 C64 129.00(14) . . . . ? Fe1 K1 C14 C64 85.04(14) . . . . ? O1 K1 C14 C24 -142.18(13) . . . . ? O25 K1 C14 C24 -6.16(8) . . . . ? O15 K1 C14 C24 97.93(8) . . . . ? C32 K1 C14 C24 -129.71(8) . . . . ? C22 K1 C14 C24 -143.38(8) . . . . ? C42 K1 C14 C24 -97.88(8) . . . . ? C52 K1 C14 C24 -91.64(8) . . . . ? C12 K1 C14 C24 -130.16(8) . . . . ? C62 K1 C14 C24 -106.70(8) . . . . ? Fe1 K1 C14 C24 -150.66(9) . . . . ? O1 C14 C24 C34 -178.43(13) . . . . ? C64 C14 C24 C34 0.0(2) . . . . ? K1 C14 C24 C34 -145.45(13) . . . . ? O1 C14 C24 K1 -32.98(10) . . . . ? C64 C14 C24 K1 145.46(12) . . . . ? O1 K1 C24 C34 141.9(2) . . . . ? O25 K1 C24 C34 -64.50(19) . . . . ? O15 K1 C24 C34 31.5(2) . . . . ? C32 K1 C24 C34 -163.71(17) . . . . ? C22 K1 C24 C34 167.43(18) . . . . ? C14 K1 C24 C34 121.9(2) . . . . ? C42 K1 C24 C34 -136.91(18) . . . . ? C52 K1 C24 C34 -143.41(19) . . . . ? C12 K1 C24 C34 173.90(19) . . . . ? C62 K1 C24 C34 -164.72(19) . . . . ? Fe1 K1 C24 C34 144.8(2) . . . . ? O1 K1 C24 C14 19.97(7) . . . . ? O25 K1 C24 C14 173.55(8) . . . . ? O15 K1 C24 C14 -90.43(8) . . . . ? C32 K1 C24 C14 74.34(10) . . . . ? C22 K1 C24 C14 45.48(9) . . . . ? C42 K1 C24 C14 101.14(8) . . . . ? C52 K1 C24 C14 94.64(8) . . . . ? C12 K1 C24 C14 51.96(8) . . . . ? C62 K1 C24 C14 73.33(8) . . . . ? Fe1 K1 C24 C14 22.88(7) . . . . ? C14 C24 C34 C44 0.1(2) . . . . ? K1 C24 C34 C44 -107.96(19) . . . . ? C24 C34 C44 C54 0.0(2) . . . . ? C34 C44 C54 C64 -0.1(2) . . . . ? C44 C54 C64 C14 0.2(2) . . . . ? O1 C14 C64 C54 178.23(13) . . . . ? C24 C14 C64 C54 -0.2(2) . . . . ? K1 C14 C64 C54 112.61(15) . . . . ? C15 C25 O15 C35 -177.84(16) . . . . ? C15 C25 O15 K1 10.3(2) . . . . ? O1 K1 O15 C35 170.05(13) . . . . ? O25 K1 O15 C35 -66.68(14) . . . . ? C32 K1 O15 C35 48.26(14) . . . . ? C22 K1 O15 C35 74.52(14) . . . . ? C14 K1 O15 C35 -167.16(13) . . . . ? C42 K1 O15 C35 27.75(14) . . . . ? C24 K1 O15 C35 -141.22(13) . . . . ? C52 K1 O15 C35 29.82(16) . . . . ? C12 K1 O15 C35 89.53(14) . . . . ? C62 K1 O15 C35 75.30(15) . . . . ? Fe1 K1 O15 C35 141.02(13) . . . . ? O1 K1 O15 C25 -19.00(13) . . . . ? O25 K1 O15 C25 104.27(12) . . . . ? C32 K1 O15 C25 -140.80(12) . . . . ? C22 K1 O15 C25 -114.53(12) . . . . ? C14 K1 O15 C25 3.79(13) . . . . ? C42 K1 O15 C25 -161.30(12) . . . . ? C24 K1 O15 C25 29.73(13) . . . . ? C52 K1 O15 C25 -159.23(12) . . . . ? C12 K1 O15 C25 -99.53(12) . . . . ? C62 K1 O15 C25 -113.76(13) . . . . ? Fe1 K1 O15 C25 -48.03(13) . . . . ? C25 O15 C35 C45 178.29(17) . . . . ? K1 O15 C35 C45 -9.8(2) . . . . ? C55 C65 O25 C75 176.69(15) . . . . ? C55 C65 O25 K1 2.6(2) . . . . ? O1 K1 O25 C65 95.70(14) . . . . ? O15 K1 O25 C65 -31.07(14) . . . . ? C32 K1 O25 C65 -143.41(14) . . . . ? C22 K1 O25 C65 -159.74(13) . . . . ? C14 K1 O25 C65 78.41(14) . . . . ? C42 K1 O25 C65 -154.14(14) . . . . ? C24 K1 O25 C65 75.71(14) . . . . ? C52 K1 O25 C65 -177.67(14) . . . . ? C12 K1 O25 C65 170.76(13) . . . . ? C62 K1 O25 C65 166.03(14) . . . . ? Fe1 K1 O25 C65 114.75(13) . . . . ? O1 K1 O25 C75 -78.06(11) . . . . ? O15 K1 O25 C75 155.17(10) . . . . ? C32 K1 O25 C75 42.83(11) . . . . ? C22 K1 O25 C75 26.50(12) . . . . ? C14 K1 O25 C75 -95.34(10) . . . . ? C42 K1 O25 C75 32.10(10) . . . . ? C24 K1 O25 C75 -98.04(11) . . . . ? C52 K1 O25 C75 8.57(10) . . . . ? C12 K1 O25 C75 -3.00(12) . . . . ? C62 K1 O25 C75 -7.73(11) . . . . ? Fe1 K1 O25 C75 -59.01(11) . . . . ? C65 O25 C75 C85 82.67(17) . . . . ? K1 O25 C75 C85 -102.73(13) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 36.32 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.739 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.072 _database_code_depnum_ccdc_archive 'CCDC 936166' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_holkc14 _vrf_PLAT301_holkc14 ; PROBLEM: _G Note: Main Residue Disorder ................... 6.00 Perc. RESPONSE: Two isopropyl groups (one unique) are modeled as disordered over two positions (59:41). ; _vrf_PLAT860_holkc14 ; PROBLEM: _G Note: Number of Least-Squares Restraints ....... 4 RESPONSE: Corresponding bond lengths and angles in the two positions of the disordered isopropyl group were restrained to be similar. The anistropic displacement parameters for atom pairs C72/C72' and C92/C92' were constrained to be equivalent. Additionally, atoms C92 and C92' were constrained to be isopositional. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkc14 _chemical_melting_point ? _chemical_formula_moiety 'C82 H116 Fe2 K2 N4 O2' _chemical_formula_sum 'C82 H116 Fe2 K2 N4 O2' _chemical_formula_weight 1379.69 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' K K 0.2009 0.2494 '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 1 2/c 1' 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 37.332(2) _cell_length_b 9.7164(6) _cell_length_c 23.2858(13) _cell_angle_alpha 90.00 _cell_angle_beta 111.588(1) _cell_angle_gamma 90.00 _cell_volume 7854.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4067 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 27.56 _exptl_crystal_description block _exptl_crystal_colour green-black _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.167 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2968 _exptl_absorpt_coefficient_mu 0.521 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8939 _exptl_absorpt_correction_T_max 0.9497 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; The crystals were handled under argon because they appeared to react when examined under a dinitrogen atmosphere. ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46412 _diffrn_reflns_av_R_equivalents 0.1000 _diffrn_reflns_av_sigmaI/netI 0.0918 _diffrn_reflns_limit_h_min -52 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 30.03 _reflns_number_total 11504 _reflns_number_gt 6680 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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. Two isopropyl groups (one unique) are modeled as disordered over two positions (59:41). Corresponding bond lengths and angles in the two orientations of the disordered group were restrained to be similar. The anistropic displacement parameters for atom pairs C72/C72' and C92/C92' were constrained to be equivalent. Additionally, atoms C92 and C92' were constrained to be isopositional. ; _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^)+(0.0525P)^2^+6.0899P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11504 _refine_ls_number_parameters 443 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1183 _refine_ls_R_factor_gt 0.0594 _refine_ls_wR_factor_ref 0.1457 _refine_ls_wR_factor_gt 0.1234 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 0.390976(10) 0.19329(4) 0.251891(16) 0.02017(10) Uani 1 1 d . . . K1 K 0.449555(18) 0.30525(7) 0.16124(3) 0.03406(16) Uani 1 1 d . . . O1 O 0.43619(5) 0.3023(2) 0.26259(8) 0.0304(4) Uani 1 1 d . . . N11 N 0.36810(6) 0.0918(2) 0.30073(9) 0.0189(4) Uani 1 1 d . . . N21 N 0.35079(6) 0.1647(2) 0.17178(9) 0.0182(4) Uani 1 1 d . . . C11 C 0.31333(8) -0.0515(3) 0.31454(12) 0.0247(6) Uani 1 1 d . . . C21 C 0.33350(7) 0.0301(2) 0.27757(11) 0.0191(5) Uani 1 1 d . . . C31 C 0.31201(7) 0.0337(3) 0.21356(11) 0.0206(5) Uani 1 1 d . . . H31A H 0.2883 -0.0145 0.2022 0.025 Uiso 1 1 calc R . . C41 C 0.31818(7) 0.0931(2) 0.16314(11) 0.0190(5) Uani 1 1 d . . . C51 C 0.28370(7) 0.0748(3) 0.10068(11) 0.0214(5) Uani 1 1 d . . . C61 C 0.27400(8) 0.0143(4) 0.30501(14) 0.0381(7) Uani 1 1 d . . . H61A H 0.2779 0.1092 0.3203 0.057 Uiso 1 1 calc R . . H61B H 0.2612 -0.0386 0.3278 0.057 Uiso 1 1 calc R . . H61C H 0.2579 0.0141 0.2609 0.057 Uiso 1 1 calc R . . C71 C 0.30689(10) -0.2008(3) 0.28996(15) 0.0406(8) Uani 1 1 d . . . H71A H 0.3317 -0.2422 0.2945 0.061 Uiso 1 1 calc R . . H71B H 0.2900 -0.2004 0.2463 0.061 Uiso 1 1 calc R . . H71C H 0.2948 -0.2546 0.3136 0.061 Uiso 1 1 calc R . . C81 C 0.33485(8) -0.0625(3) 0.38468(12) 0.0313(7) Uani 1 1 d . . . H81A H 0.3387 0.0298 0.4029 0.047 Uiso 1 1 calc R . . H81B H 0.3599 -0.1065 0.3932 0.047 Uiso 1 1 calc R . . H81C H 0.3197 -0.1178 0.4026 0.047 Uiso 1 1 calc R . . C91 C 0.28830(8) 0.1320(3) 0.04250(12) 0.0263(6) Uani 1 1 d . . . H91A H 0.3091 0.0828 0.0351 0.039 Uiso 1 1 calc R . . H91B H 0.2946 0.2302 0.0482 0.039 Uiso 1 1 calc R . . H91C H 0.2642 0.1195 0.0070 0.039 Uiso 1 1 calc R . . C101 C 0.24851(8) 0.1486(3) 0.10556(13) 0.0286(6) Uani 1 1 d . . . H10A H 0.2540 0.2471 0.1123 0.043 Uiso 1 1 calc R . . H10B H 0.2429 0.1104 0.1403 0.043 Uiso 1 1 calc R . . H10C H 0.2262 0.1352 0.0672 0.043 Uiso 1 1 calc R . . C111 C 0.27451(8) -0.0803(3) 0.08834(12) 0.0285(6) Uani 1 1 d . . . H11A H 0.2972 -0.1282 0.0867 0.043 Uiso 1 1 calc R . . H11B H 0.2530 -0.0917 0.0489 0.043 Uiso 1 1 calc R . . H11C H 0.2675 -0.1192 0.1216 0.043 Uiso 1 1 calc R . . C12 C 0.39138(7) 0.1082(3) 0.36412(11) 0.0225(5) Uani 1 1 d . A . C22 C 0.38703(9) 0.2261(3) 0.39591(13) 0.0314(7) Uani 1 1 d D . . C32 C 0.41393(11) 0.2488(4) 0.45504(14) 0.0474(10) Uani 1 1 d . A . H32A H 0.4119 0.3291 0.4769 0.057 Uiso 1 1 calc R . . C42 C 0.44375(10) 0.1563(5) 0.48280(14) 0.0556(12) Uani 1 1 d . . . H42A H 0.4619 0.1736 0.5232 0.067 Uiso 1 1 calc R A . C52 C 0.44674(9) 0.0416(5) 0.45199(15) 0.0522(11) Uani 1 1 d . A . H52A H 0.4669 -0.0217 0.4719 0.063 Uiso 1 1 calc R . . C62 C 0.42150(8) 0.0126(3) 0.39229(13) 0.0326(7) Uani 1 1 d . . . C72 C 0.3544(4) 0.3252(18) 0.3669(7) 0.0424(8) Uani 0.59(6) 1 d PD A 1 H72 H 0.3362 0.2752 0.3302 0.051 Uiso 0.59(6) 1 calc PR A 1 C82 C 0.3637(10) 0.4598(19) 0.3406(15) 0.071(5) Uani 0.59(6) 1 d PD A 1 H82A H 0.3396 0.5038 0.3142 0.107 Uiso 0.59(6) 1 calc PR A 1 H82B H 0.3795 0.4396 0.3162 0.107 Uiso 0.59(6) 1 calc PR A 1 H82C H 0.3777 0.5217 0.3747 0.107 Uiso 0.59(6) 1 calc PR A 1 C92 C 0.33134(12) 0.3542(4) 0.40756(18) 0.0554(10) Uani 0.59(6) 1 d PD A 1 H92A H 0.3260 0.2675 0.4243 0.083 Uiso 0.59(6) 1 calc PR A 1 H92B H 0.3070 0.3989 0.3829 0.083 Uiso 0.59(6) 1 calc PR A 1 H92C H 0.3462 0.4150 0.4416 0.083 Uiso 0.59(6) 1 calc PR A 1 C72' C 0.3546(6) 0.326(3) 0.3674(10) 0.0424(8) Uani 0.41(6) 1 d PD A 5 H72' H 0.3374 0.2932 0.3257 0.051 Uiso 0.41(6) 1 calc PR A 5 C82' C 0.3759(8) 0.458(3) 0.3615(13) 0.053(5) Uani 0.41(6) 1 d PD A 5 H82D H 0.3933 0.4875 0.4026 0.079 Uiso 0.41(6) 1 calc PR A 5 H82E H 0.3571 0.5310 0.3427 0.079 Uiso 0.41(6) 1 calc PR A 5 H82F H 0.3909 0.4395 0.3355 0.079 Uiso 0.41(6) 1 calc PR A 5 C92' C 0.33134(12) 0.3542(4) 0.40756(18) 0.0554(10) Uani 0.41(6) 1 d PD A 5 H92D H 0.3160 0.2727 0.4082 0.083 Uiso 0.41(6) 1 calc PR A 5 H92E H 0.3141 0.4325 0.3907 0.083 Uiso 0.41(6) 1 calc PR A 5 H92F H 0.3488 0.3756 0.4497 0.083 Uiso 0.41(6) 1 calc PR A 5 C102 C 0.42660(9) -0.1128(4) 0.35845(16) 0.0429(8) Uani 1 1 d . A . H10D H 0.4019 -0.1285 0.3228 0.052 Uiso 1 1 calc R . . C112 C 0.45847(12) -0.0892(4) 0.3319(2) 0.0679(13) Uani 1 1 d . . . H11D H 0.4511 -0.0126 0.3025 0.102 Uiso 1 1 calc R A . H11E H 0.4617 -0.1728 0.3108 0.102 Uiso 1 1 calc R . . H11F H 0.4828 -0.0673 0.3657 0.102 Uiso 1 1 calc R . . C122 C 0.43549(11) -0.2436(4) 0.39802(19) 0.0573(11) Uani 1 1 d . . . H12A H 0.4151 -0.2589 0.4144 0.086 Uiso 1 1 calc R A . H12B H 0.4603 -0.2329 0.4323 0.086 Uiso 1 1 calc R . . H12C H 0.4368 -0.3224 0.3726 0.086 Uiso 1 1 calc R . . C13 C 0.36189(7) 0.2161(3) 0.12382(11) 0.0213(5) Uani 1 1 d . . . C23 C 0.37848(7) 0.1268(3) 0.09282(11) 0.0220(5) Uani 1 1 d . . . C33 C 0.38989(8) 0.1801(3) 0.04643(12) 0.0286(6) Uani 1 1 d . . . H33A H 0.4007 0.1205 0.0247 0.034 Uiso 1 1 calc R . . C43 C 0.38566(9) 0.3192(3) 0.03165(13) 0.0339(7) Uani 1 1 d . . . H43A H 0.3929 0.3540 -0.0007 0.041 Uiso 1 1 calc R . . C53 C 0.37086(9) 0.4067(3) 0.06429(13) 0.0320(7) Uani 1 1 d . . . H53A H 0.3689 0.5022 0.0549 0.038 Uiso 1 1 calc R . . C63 C 0.35874(8) 0.3592(3) 0.11048(12) 0.0242(6) Uani 1 1 d . . . C73 C 0.38512(8) -0.0252(3) 0.10987(12) 0.0267(6) Uani 1 1 d . . . H73A H 0.3709 -0.0474 0.1376 0.032 Uiso 1 1 calc R . . C83 C 0.42778(9) -0.0519(4) 0.14605(15) 0.0440(8) Uani 1 1 d . . . H83A H 0.4365 0.0050 0.1834 0.066 Uiso 1 1 calc R . . H83B H 0.4426 -0.0286 0.1204 0.066 Uiso 1 1 calc R . . H83C H 0.4316 -0.1493 0.1576 0.066 Uiso 1 1 calc R . . C93 C 0.36999(9) -0.1204(3) 0.05393(14) 0.0346(7) Uani 1 1 d . . . H93A H 0.3423 -0.1045 0.0323 0.052 Uiso 1 1 calc R . . H93B H 0.3743 -0.2164 0.0677 0.052 Uiso 1 1 calc R . . H93C H 0.3836 -0.1013 0.0259 0.052 Uiso 1 1 calc R . . C103 C 0.34169(8) 0.4588(3) 0.14364(13) 0.0283(6) Uani 1 1 d . . . H10E H 0.3335 0.4043 0.1731 0.034 Uiso 1 1 calc R . . C113 C 0.37152(9) 0.5653(3) 0.18153(14) 0.0375(7) Uani 1 1 d . . . H11G H 0.3929 0.5180 0.2133 0.056 Uiso 1 1 calc R . . H11H H 0.3593 0.6293 0.2013 0.056 Uiso 1 1 calc R . . H11I H 0.3813 0.6165 0.1541 0.056 Uiso 1 1 calc R . . C123 C 0.30610(9) 0.5324(3) 0.09906(16) 0.0426(8) Uani 1 1 d . . . H12D H 0.2862 0.4644 0.0780 0.064 Uiso 1 1 calc R . . H12E H 0.3131 0.5835 0.0684 0.064 Uiso 1 1 calc R . . H12F H 0.2962 0.5965 0.1222 0.064 Uiso 1 1 calc R . . C14 C 0.46125(8) 0.3669(3) 0.31128(13) 0.0299(6) Uani 1 1 d . . . C24 C 0.47665(8) 0.4941(3) 0.30429(17) 0.0389(8) Uani 1 1 d . . . H24A H 0.4682 0.5361 0.2647 0.047 Uiso 1 1 calc R . . C34 C 0.50395(9) 0.5599(4) 0.3540(2) 0.0584(12) Uani 1 1 d . . . H34A H 0.5141 0.6461 0.3480 0.070 Uiso 1 1 calc R . . C44 C 0.51650(10) 0.5019(5) 0.4119(2) 0.0643(13) Uani 1 1 d . . . H44A H 0.5355 0.5466 0.4458 0.077 Uiso 1 1 calc R . . C54 C 0.50126(10) 0.3791(5) 0.42003(16) 0.0587(12) Uani 1 1 d . . . H54A H 0.5092 0.3396 0.4601 0.070 Uiso 1 1 calc R . . C64 C 0.47424(9) 0.3110(4) 0.37050(14) 0.0510(10) Uani 1 1 d . . . H64A H 0.4644 0.2247 0.3771 0.061 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 0.02062(18) 0.02420(18) 0.01506(17) 0.00107(15) 0.00580(14) -0.00372(16) K1 0.0323(3) 0.0476(4) 0.0242(3) -0.0027(3) 0.0126(3) -0.0144(3) O1 0.0293(10) 0.0414(11) 0.0204(9) -0.0030(9) 0.0091(8) -0.0145(9) N11 0.0210(11) 0.0204(10) 0.0147(10) 0.0004(8) 0.0057(8) 0.0000(8) N21 0.0199(10) 0.0202(11) 0.0145(10) -0.0006(8) 0.0062(8) -0.0010(8) C11 0.0252(13) 0.0272(14) 0.0229(13) 0.0051(11) 0.0105(11) -0.0016(11) C21 0.0205(12) 0.0200(12) 0.0183(12) 0.0000(9) 0.0089(10) -0.0004(10) C31 0.0192(12) 0.0226(12) 0.0192(12) -0.0002(10) 0.0062(10) -0.0027(10) C41 0.0207(12) 0.0183(12) 0.0181(12) -0.0014(9) 0.0073(10) 0.0019(10) C51 0.0199(12) 0.0238(13) 0.0178(12) -0.0011(10) 0.0039(10) 0.0012(10) C61 0.0281(15) 0.057(2) 0.0323(16) 0.0110(15) 0.0151(13) 0.0026(15) C71 0.056(2) 0.0326(16) 0.0368(17) 0.0030(14) 0.0210(16) -0.0133(16) C81 0.0305(15) 0.0447(17) 0.0221(14) 0.0085(12) 0.0140(12) -0.0067(13) C91 0.0246(14) 0.0315(14) 0.0183(13) -0.0002(11) 0.0025(11) -0.0014(11) C101 0.0232(14) 0.0339(15) 0.0257(14) 0.0012(12) 0.0056(12) 0.0022(12) C111 0.0322(15) 0.0269(14) 0.0235(14) -0.0053(11) 0.0069(12) -0.0049(12) C12 0.0201(12) 0.0324(14) 0.0158(12) 0.0028(10) 0.0076(10) -0.0069(11) C22 0.0379(16) 0.0370(16) 0.0230(14) -0.0036(12) 0.0156(13) -0.0129(13) C32 0.061(2) 0.062(2) 0.0276(16) -0.0169(16) 0.0251(17) -0.0396(19) C42 0.0308(18) 0.115(4) 0.0149(14) 0.0053(18) 0.0010(13) -0.031(2) C52 0.0237(16) 0.106(3) 0.0245(16) 0.0199(19) 0.0055(14) -0.0097(18) C62 0.0185(13) 0.0544(19) 0.0253(14) 0.0124(13) 0.0084(12) -0.0009(13) C72 0.078(3) 0.0236(15) 0.0364(17) -0.0019(13) 0.0340(18) 0.0019(15) C82 0.130(13) 0.031(5) 0.076(12) 0.007(7) 0.066(12) -0.002(8) C92 0.079(3) 0.048(2) 0.052(2) -0.0068(18) 0.039(2) 0.007(2) C72' 0.078(3) 0.0236(15) 0.0364(17) -0.0019(13) 0.0340(18) 0.0019(15) C82' 0.096(12) 0.029(6) 0.049(10) 0.018(7) 0.046(9) 0.027(8) C92' 0.079(3) 0.048(2) 0.052(2) -0.0068(18) 0.039(2) 0.007(2) C102 0.0367(18) 0.052(2) 0.0453(19) 0.0232(16) 0.0210(16) 0.0229(16) C112 0.078(3) 0.069(3) 0.084(3) 0.048(2) 0.062(3) 0.046(2) C122 0.054(2) 0.058(2) 0.074(3) 0.037(2) 0.041(2) 0.0200(19) C13 0.0200(12) 0.0268(14) 0.0153(11) 0.0010(10) 0.0043(10) -0.0034(10) C23 0.0234(13) 0.0275(13) 0.0159(12) -0.0006(10) 0.0081(10) -0.0029(11) C33 0.0305(14) 0.0372(16) 0.0208(13) -0.0029(12) 0.0127(11) -0.0044(13) C43 0.0459(18) 0.0380(17) 0.0208(13) 0.0025(12) 0.0159(13) -0.0108(14) C53 0.0457(18) 0.0250(14) 0.0236(14) 0.0026(11) 0.0109(13) -0.0051(13) C63 0.0270(14) 0.0250(13) 0.0182(12) 0.0026(10) 0.0056(11) -0.0012(11) C73 0.0334(15) 0.0277(14) 0.0233(14) -0.0007(11) 0.0155(12) 0.0017(12) C83 0.0437(19) 0.0437(19) 0.0399(19) 0.0028(15) 0.0098(16) 0.0104(16) C93 0.0438(18) 0.0260(15) 0.0387(17) -0.0054(13) 0.0208(15) 0.0005(13) C103 0.0342(15) 0.0204(13) 0.0292(15) 0.0018(11) 0.0103(12) -0.0001(11) C113 0.0444(19) 0.0328(16) 0.0323(16) -0.0058(13) 0.0109(15) -0.0023(14) C123 0.0429(19) 0.0277(16) 0.0468(19) -0.0036(14) 0.0042(16) 0.0067(14) C14 0.0205(13) 0.0424(17) 0.0306(15) -0.0114(13) 0.0140(12) -0.0076(12) C24 0.0247(15) 0.0309(16) 0.057(2) -0.0087(15) 0.0109(15) 0.0025(13) C34 0.0254(17) 0.0321(18) 0.101(3) -0.030(2) 0.003(2) 0.0013(14) C44 0.0246(17) 0.088(3) 0.070(3) -0.057(2) 0.0047(18) 0.0035(19) C54 0.0297(17) 0.121(4) 0.0269(17) -0.024(2) 0.0119(15) -0.020(2) C64 0.0357(18) 0.093(3) 0.0231(15) -0.0080(18) 0.0100(14) -0.0303(19) _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 N11 1.926(2) . ? Fe1 O1 1.9293(18) . ? Fe1 N21 1.936(2) . ? K1 O1 2.5857(19) . ? K1 C33 3.034(3) . ? K1 C23 3.078(3) . ? K1 C43 3.085(3) . ? K1 C34 3.117(3) 2_655 ? K1 C44 3.122(3) 2_655 ? K1 C53 3.134(3) . ? K1 C24 3.158(3) 2_655 ? K1 C54 3.166(3) 2_655 ? K1 C13 3.182(3) . ? K1 C64 3.192(3) 2_655 ? K1 C63 3.196(3) . ? K1 C14 3.207(3) 2_655 ? O1 C14 1.332(3) . ? N11 C21 1.344(3) . ? N11 C12 1.420(3) . ? N21 C41 1.352(3) . ? N21 C13 1.417(3) . ? C11 C81 1.536(4) . ? C11 C61 1.541(4) . ? C11 C71 1.545(4) . ? C11 C21 1.554(4) . ? C21 C31 1.410(3) . ? C31 C41 1.401(3) . ? C31 H31A 0.9500 . ? C41 C51 1.558(3) . ? C51 C91 1.531(4) . ? C51 C101 1.537(4) . ? C51 C111 1.549(4) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C22 1.405(4) . ? C12 C62 1.420(4) . ? C22 C32 1.391(4) . ? C22 C72' 1.502(8) . ? C22 C72 1.504(6) . ? C32 C42 1.391(6) . ? C32 H32A 0.9500 . ? C42 C52 1.352(6) . ? C42 H42A 0.9500 . ? C52 C62 1.391(4) . ? C52 H52A 0.9500 . ? C62 C102 1.501(5) . ? C72 C92 1.523(10) . ? C72 C82 1.535(10) . ? C72 H72 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C72' C82' 1.541(15) . ? C72' H72' 1.0000 . ? C82' H82D 0.9800 . ? C82' H82E 0.9800 . ? C82' H82F 0.9800 . ? C102 C122 1.532(4) . ? C102 C112 1.546(5) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.409(4) . ? C13 C63 1.420(4) . ? C23 C33 1.398(4) . ? C23 C73 1.526(4) . ? C33 C43 1.389(4) . ? C33 H33A 0.9500 . ? C43 C53 1.384(4) . ? C43 H43A 0.9500 . ? C53 C63 1.390(4) . ? C53 H53A 0.9500 . ? C63 C103 1.517(4) . ? C73 C83 1.525(4) . ? C73 C93 1.526(4) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C123 1.530(4) . ? C103 C113 1.538(4) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? C14 C64 1.393(4) . ? C14 C24 1.397(4) . ? C14 K1 3.207(3) 2_655 ? C24 C34 1.386(4) . ? C24 K1 3.158(3) 2_655 ? C24 H24A 0.9500 . ? C34 C44 1.376(6) . ? C34 K1 3.117(3) 2_655 ? C34 H34A 0.9500 . ? C44 C54 1.364(6) . ? C44 K1 3.122(3) 2_655 ? C44 H44A 0.9500 . ? C54 C64 1.389(4) . ? C54 K1 3.166(3) 2_655 ? C54 H54A 0.9500 . ? C64 K1 3.192(3) 2_655 ? C64 H64A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 Fe1 O1 139.61(8) . . ? N11 Fe1 N21 98.09(9) . . ? O1 Fe1 N21 122.28(8) . . ? O1 K1 C33 118.30(7) . . ? O1 K1 C23 92.69(6) . . ? C33 K1 C23 26.43(7) . . ? O1 K1 C43 123.63(7) . . ? C33 K1 C43 26.22(7) . . ? C23 K1 C43 46.32(7) . . ? O1 K1 C34 114.54(10) . 2_655 ? C33 K1 C34 118.48(10) . 2_655 ? C23 K1 C34 142.98(9) . 2_655 ? C43 K1 C34 96.68(9) . 2_655 ? O1 K1 C44 139.32(11) . 2_655 ? C33 K1 C44 94.49(10) . 2_655 ? C23 K1 C44 120.53(10) . 2_655 ? C43 K1 C44 76.26(9) . 2_655 ? C34 K1 C44 25.47(11) 2_655 2_655 ? O1 K1 C53 102.50(7) . . ? C33 K1 C53 45.69(8) . . ? C23 K1 C53 53.36(7) . . ? C43 K1 C53 25.71(8) . . ? C34 K1 C53 94.70(8) 2_655 . ? C44 K1 C53 82.85(8) 2_655 . ? O1 K1 C24 102.58(8) . 2_655 ? C33 K1 C24 138.23(9) . 2_655 ? C23 K1 C24 164.60(8) . 2_655 ? C43 K1 C24 120.75(8) . 2_655 ? C34 K1 C24 25.50(8) 2_655 2_655 ? C44 K1 C24 44.91(10) 2_655 2_655 ? C53 K1 C24 119.95(8) . 2_655 ? O1 K1 C54 153.79(9) . 2_655 ? C33 K1 C54 87.90(9) . 2_655 ? C23 K1 C54 113.41(9) . 2_655 ? C43 K1 C54 79.34(8) . 2_655 ? C34 K1 C54 44.14(12) 2_655 2_655 ? C44 K1 C54 25.05(11) 2_655 2_655 ? C53 K1 C54 95.41(8) . 2_655 ? C24 K1 C54 51.45(10) 2_655 2_655 ? O1 K1 C13 73.88(6) . . ? C33 K1 C13 45.72(7) . . ? C23 K1 C13 25.96(7) . . ? C43 K1 C13 52.90(7) . . ? C34 K1 C13 138.14(8) 2_655 . ? C44 K1 C13 126.90(8) 2_655 . ? C53 K1 C13 44.85(7) . . ? C24 K1 C13 160.24(8) 2_655 . ? C54 K1 C13 131.48(8) 2_655 . ? O1 K1 C64 134.37(7) . 2_655 ? C33 K1 C64 103.35(8) . 2_655 ? C23 K1 C64 124.19(9) . 2_655 ? C43 K1 C64 101.94(8) . 2_655 ? C34 K1 C64 51.60(11) 2_655 2_655 ? C44 K1 C64 44.58(10) 2_655 2_655 ? C53 K1 C64 120.46(8) . 2_655 ? C24 K1 C64 43.97(10) 2_655 2_655 ? C54 K1 C64 25.24(8) 2_655 2_655 ? C13 K1 C64 148.86(8) . 2_655 ? O1 K1 C63 78.74(6) . . ? C33 K1 C63 53.48(7) . . ? C23 K1 C63 46.04(7) . . ? C43 K1 C63 45.41(7) . . ? C34 K1 C63 112.77(8) 2_655 . ? C44 K1 C63 106.63(8) 2_655 . ? C53 K1 C63 25.35(7) . . ? C24 K1 C63 134.93(8) 2_655 . ? C54 K1 C63 120.75(8) 2_655 . ? C13 K1 C63 25.73(7) . . ? C64 K1 C63 145.68(7) 2_655 . ? O1 K1 C14 110.78(7) . 2_655 ? C33 K1 C14 128.49(8) . 2_655 ? C23 K1 C14 147.39(8) . 2_655 ? C43 K1 C14 124.00(8) . 2_655 ? C34 K1 C14 45.07(8) 2_655 2_655 ? C44 K1 C14 52.74(8) 2_655 2_655 ? C53 K1 C14 135.59(8) . 2_655 ? C24 K1 C14 25.35(8) 2_655 2_655 ? C54 K1 C14 44.70(8) 2_655 2_655 ? C13 K1 C14 173.35(8) . 2_655 ? C64 K1 C14 25.14(8) 2_655 2_655 ? C63 K1 C14 157.70(7) . 2_655 ? C14 O1 Fe1 132.51(17) . . ? C14 O1 K1 117.42(16) . . ? Fe1 O1 K1 109.99(8) . . ? C21 N11 C12 126.7(2) . . ? C21 N11 Fe1 124.12(17) . . ? C12 N11 Fe1 108.74(15) . . ? C41 N21 C13 124.9(2) . . ? C41 N21 Fe1 123.61(16) . . ? C13 N21 Fe1 111.18(15) . . ? C81 C11 C61 106.3(2) . . ? C81 C11 C71 106.1(2) . . ? C61 C11 C71 109.0(2) . . ? C81 C11 C21 117.0(2) . . ? C61 C11 C21 109.8(2) . . ? C71 C11 C21 108.4(2) . . ? N11 C21 C31 120.2(2) . . ? N11 C21 C11 126.5(2) . . ? C31 C21 C11 113.3(2) . . ? C41 C31 C21 133.7(2) . . ? C41 C31 H31A 113.1 . . ? C21 C31 H31A 113.1 . . ? N21 C41 C31 120.3(2) . . ? N21 C41 C51 126.0(2) . . ? C31 C41 C51 113.7(2) . . ? C91 C51 C101 105.9(2) . . ? C91 C51 C111 106.2(2) . . ? C101 C51 C111 109.3(2) . . ? C91 C51 C41 117.5(2) . . ? C101 C51 C41 108.2(2) . . ? C111 C51 C41 109.6(2) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C22 C12 N11 119.6(2) . . ? C22 C12 C62 121.0(3) . . ? N11 C12 C62 119.0(2) . . ? C32 C22 C12 118.0(3) . . ? C32 C22 C72' 120.3(12) . . ? C12 C22 C72' 121.7(12) . . ? C32 C22 C72 120.9(9) . . ? C12 C22 C72 121.1(8) . . ? C42 C32 C22 121.4(3) . . ? C42 C32 H32A 119.3 . . ? C22 C32 H32A 119.3 . . ? C52 C42 C32 119.6(3) . . ? C52 C42 H42A 120.2 . . ? C32 C42 H42A 120.2 . . ? C42 C52 C62 122.6(4) . . ? C42 C52 H52A 118.7 . . ? C62 C52 H52A 118.7 . . ? C52 C62 C12 117.3(3) . . ? C52 C62 C102 121.3(3) . . ? C12 C62 C102 121.4(3) . . ? C22 C72 C92 112.9(6) . . ? C22 C72 C82 117.4(17) . . ? C92 C72 C82 110.6(10) . . ? C22 C72 H72 104.9 . . ? C92 C72 H72 104.9 . . ? C82 C72 H72 104.9 . . ? C22 C72' C82' 102.7(16) . . ? C22 C72' H72' 110.3 . . ? C82' C72' H72' 110.3 . . ? C62 C102 C122 113.5(3) . . ? C62 C102 C112 110.7(3) . . ? C122 C102 C112 109.6(3) . . ? C62 C102 H10D 107.6 . . ? C122 C102 H10D 107.6 . . ? C112 C102 H10D 107.6 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 N21 119.8(2) . . ? C23 C13 C63 120.5(2) . . ? N21 C13 C63 119.5(2) . . ? C23 C13 K1 72.91(14) . . ? N21 C13 K1 116.71(15) . . ? C63 C13 K1 77.72(15) . . ? C33 C23 C13 118.9(2) . . ? C33 C23 C73 119.6(2) . . ? C13 C23 C73 121.5(2) . . ? C33 C23 K1 75.03(15) . . ? C13 C23 K1 81.13(15) . . ? C73 C23 K1 112.59(16) . . ? C43 C33 C23 120.9(3) . . ? C43 C33 K1 78.95(17) . . ? C23 C33 K1 78.54(15) . . ? C43 C33 H33A 119.6 . . ? C23 C33 H33A 119.6 . . ? K1 C33 H33A 113.3 . . ? C53 C43 C33 119.6(3) . . ? C53 C43 K1 79.11(17) . . ? C33 C43 K1 74.83(16) . . ? C53 C43 H43A 120.2 . . ? C33 C43 H43A 120.2 . . ? K1 C43 H43A 116.6 . . ? C43 C53 C63 122.0(3) . . ? C43 C53 K1 75.19(17) . . ? C63 C53 K1 79.85(17) . . ? C43 C53 H53A 119.0 . . ? C63 C53 H53A 119.0 . . ? K1 C53 H53A 116.4 . . ? C53 C63 C13 118.1(3) . . ? C53 C63 C103 119.9(2) . . ? C13 C63 C103 122.0(2) . . ? C53 C63 K1 74.80(17) . . ? C13 C63 K1 76.55(15) . . ? C103 C63 K1 120.20(17) . . ? C83 C73 C93 110.6(2) . . ? C83 C73 C23 110.2(2) . . ? C93 C73 C23 113.0(2) . . ? C83 C73 H73A 107.6 . . ? C93 C73 H73A 107.6 . . ? C23 C73 H73A 107.6 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C123 112.0(2) . . ? C63 C103 C113 111.8(2) . . ? C123 C103 C113 109.8(2) . . ? C63 C103 H10E 107.7 . . ? C123 C103 H10E 107.7 . . ? C113 C103 H10E 107.7 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? O1 C14 C64 122.6(3) . . ? O1 C14 C24 120.5(3) . . ? C64 C14 C24 116.9(3) . . ? O1 C14 K1 115.74(17) . 2_655 ? C64 C14 K1 76.81(18) . 2_655 ? C24 C14 K1 75.34(16) . 2_655 ? C34 C24 C14 121.3(3) . . ? C34 C24 K1 75.60(18) . 2_655 ? C14 C24 K1 79.31(17) . 2_655 ? C34 C24 H24A 119.4 . . ? C14 C24 H24A 119.4 . . ? K1 C24 H24A 116.3 2_655 . ? C44 C34 C24 120.7(4) . . ? C44 C34 K1 77.5(2) . 2_655 ? C24 C34 K1 78.89(18) . 2_655 ? C44 C34 H34A 119.7 . . ? C24 C34 H34A 119.7 . . ? K1 C34 H34A 114.5 2_655 . ? C54 C44 C34 119.0(3) . . ? C54 C44 K1 79.3(2) . 2_655 ? C34 C44 K1 77.1(2) . 2_655 ? C54 C44 H44A 120.5 . . ? C34 C44 H44A 120.5 . . ? K1 C44 H44A 113.8 2_655 . ? C44 C54 C64 120.9(4) . . ? C44 C54 K1 75.7(2) . 2_655 ? C64 C54 K1 78.4(2) . 2_655 ? C44 C54 H54A 119.5 . . ? C64 C54 H54A 119.5 . . ? K1 C54 H54A 117.1 2_655 . ? C54 C64 C14 121.2(4) . . ? C54 C64 K1 76.34(19) . 2_655 ? C14 C64 K1 78.05(17) . 2_655 ? C54 C64 H64A 119.4 . . ? C14 C64 H64A 119.4 . . ? K1 C64 H64A 116.8 2_655 . ? 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 N11 Fe1 O1 C14 -19.4(3) . . . . ? N21 Fe1 O1 C14 158.4(2) . . . . ? N11 Fe1 O1 K1 157.02(10) . . . . ? N21 Fe1 O1 K1 -25.18(13) . . . . ? C33 K1 O1 C14 -174.99(19) . . . . ? C23 K1 O1 C14 178.1(2) . . . . ? C43 K1 O1 C14 -144.93(19) . . . . ? C34 K1 O1 C14 -27.7(2) 2_655 . . . ? C44 K1 O1 C14 -35.3(3) 2_655 . . . ? C53 K1 O1 C14 -128.9(2) . . . . ? C24 K1 O1 C14 -3.9(2) 2_655 . . . ? C54 K1 O1 C14 3.1(3) 2_655 . . . ? C13 K1 O1 C14 -163.8(2) . . . . ? C64 K1 O1 C14 31.7(3) 2_655 . . . ? C63 K1 O1 C14 -137.8(2) . . . . ? C14 K1 O1 C14 21.20(18) 2_655 . . . ? C33 K1 O1 Fe1 7.98(13) . . . . ? C23 K1 O1 Fe1 1.07(10) . . . . ? C43 K1 O1 Fe1 38.03(13) . . . . ? C34 K1 O1 Fe1 155.25(9) 2_655 . . . ? C44 K1 O1 Fe1 147.67(11) 2_655 . . . ? C53 K1 O1 Fe1 54.09(11) . . . . ? C24 K1 O1 Fe1 179.09(9) 2_655 . . . ? C54 K1 O1 Fe1 -173.91(19) 2_655 . . . ? C13 K1 O1 Fe1 19.17(9) . . . . ? C64 K1 O1 Fe1 -145.32(12) 2_655 . . . ? C63 K1 O1 Fe1 45.19(9) . . . . ? C14 K1 O1 Fe1 -155.83(9) 2_655 . . . ? O1 Fe1 N11 C21 176.30(18) . . . . ? N21 Fe1 N11 C21 -1.8(2) . . . . ? O1 Fe1 N11 C12 3.4(2) . . . . ? N21 Fe1 N11 C12 -174.76(17) . . . . ? N11 Fe1 N21 C41 1.0(2) . . . . ? O1 Fe1 N21 C41 -177.54(18) . . . . ? N11 Fe1 N21 C13 -173.07(16) . . . . ? O1 Fe1 N21 C13 8.4(2) . . . . ? C12 N11 C21 C31 173.7(2) . . . . ? Fe1 N11 C21 C31 2.0(3) . . . . ? C12 N11 C21 C11 -7.6(4) . . . . ? Fe1 N11 C21 C11 -179.23(19) . . . . ? C81 C11 C21 N11 0.4(4) . . . . ? C61 C11 C21 N11 121.6(3) . . . . ? C71 C11 C21 N11 -119.4(3) . . . . ? C81 C11 C21 C31 179.3(2) . . . . ? C61 C11 C21 C31 -59.6(3) . . . . ? C71 C11 C21 C31 59.4(3) . . . . ? N11 C21 C31 C41 -1.2(4) . . . . ? C11 C21 C31 C41 179.9(3) . . . . ? C13 N21 C41 C31 172.8(2) . . . . ? Fe1 N21 C41 C31 -0.4(3) . . . . ? C13 N21 C41 C51 -11.0(4) . . . . ? Fe1 N21 C41 C51 175.68(17) . . . . ? C21 C31 C41 N21 0.3(4) . . . . ? C21 C31 C41 C51 -176.3(3) . . . . ? N21 C41 C51 C91 5.7(4) . . . . ? C31 C41 C51 C91 -177.9(2) . . . . ? N21 C41 C51 C101 -114.0(3) . . . . ? C31 C41 C51 C101 62.3(3) . . . . ? N21 C41 C51 C111 126.9(3) . . . . ? C31 C41 C51 C111 -56.7(3) . . . . ? C21 N11 C12 C22 -89.9(3) . . . . ? Fe1 N11 C12 C22 82.8(3) . . . . ? C21 N11 C12 C62 97.0(3) . . . . ? Fe1 N11 C12 C62 -90.3(2) . . . . ? N11 C12 C22 C32 -170.8(2) . . . . ? C62 C12 C22 C32 2.2(4) . . . . ? N11 C12 C22 C72' 8.8(10) . . . . ? C62 C12 C22 C72' -178.2(10) . . . . ? N11 C12 C22 C72 8.9(7) . . . . ? C62 C12 C22 C72 -178.1(7) . . . . ? C12 C22 C32 C42 -1.6(4) . . . . ? C72' C22 C32 C42 178.8(9) . . . . ? C72 C22 C32 C42 178.7(7) . . . . ? C22 C32 C42 C52 -0.2(5) . . . . ? C32 C42 C52 C62 1.5(5) . . . . ? C42 C52 C62 C12 -0.9(5) . . . . ? C42 C52 C62 C102 177.5(3) . . . . ? C22 C12 C62 C52 -1.0(4) . . . . ? N11 C12 C62 C52 172.0(2) . . . . ? C22 C12 C62 C102 -179.4(3) . . . . ? N11 C12 C62 C102 -6.3(4) . . . . ? C32 C22 C72 C92 -52.9(17) . . . . ? C12 C22 C72 C92 127.4(11) . . . . ? C32 C22 C72 C82 77.6(15) . . . . ? C12 C22 C72 C82 -102.1(17) . . . . ? C32 C22 C72' C82' 64.5(14) . . . . ? C12 C22 C72' C82' -115.0(14) . . . . ? C52 C62 C102 C122 44.7(4) . . . . ? C12 C62 C102 C122 -137.0(3) . . . . ? C52 C62 C102 C112 -79.0(4) . . . . ? C12 C62 C102 C112 99.3(3) . . . . ? C41 N21 C13 C23 -78.9(3) . . . . ? Fe1 N21 C13 C23 95.0(2) . . . . ? C41 N21 C13 C63 105.6(3) . . . . ? Fe1 N21 C13 C63 -80.4(2) . . . . ? C41 N21 C13 K1 -163.75(18) . . . . ? Fe1 N21 C13 K1 10.2(2) . . . . ? O1 K1 C13 C23 -134.86(16) . . . . ? C33 K1 C13 C23 31.33(15) . . . . ? C43 K1 C13 C23 64.87(15) . . . . ? C34 K1 C13 C23 116.1(2) 2_655 . . . ? C44 K1 C13 C23 84.8(2) 2_655 . . . ? C53 K1 C13 C23 97.56(17) . . . . ? C24 K1 C13 C23 142.8(2) 2_655 . . . ? C54 K1 C13 C23 52.8(2) 2_655 . . . ? C64 K1 C13 C23 23.4(2) 2_655 . . . ? C63 K1 C13 C23 127.6(2) . . . . ? C14 K1 C13 C23 0.4(7) 2_655 . . . ? O1 K1 C13 N21 -19.51(17) . . . . ? C33 K1 C13 N21 146.7(2) . . . . ? C23 K1 C13 N21 115.4(2) . . . . ? C43 K1 C13 N21 -179.8(2) . . . . ? C34 K1 C13 N21 -128.5(2) 2_655 . . . ? C44 K1 C13 N21 -159.87(19) 2_655 . . . ? C53 K1 C13 N21 -147.1(2) . . . . ? C24 K1 C13 N21 -101.8(3) 2_655 . . . ? C54 K1 C13 N21 168.16(18) 2_655 . . . ? C64 K1 C13 N21 138.80(19) 2_655 . . . ? C63 K1 C13 N21 -117.1(2) . . . . ? C14 K1 C13 N21 115.8(6) 2_655 . . . ? O1 K1 C13 C63 97.55(15) . . . . ? C33 K1 C13 C63 -96.26(17) . . . . ? C23 K1 C13 C63 -127.6(2) . . . . ? C43 K1 C13 C63 -62.72(15) . . . . ? C34 K1 C13 C63 -11.4(2) 2_655 . . . ? C44 K1 C13 C63 -42.8(2) 2_655 . . . ? C53 K1 C13 C63 -30.03(14) . . . . ? C24 K1 C13 C63 15.2(3) 2_655 . . . ? C54 K1 C13 C63 -74.8(2) 2_655 . . . ? C64 K1 C13 C63 -104.1(2) 2_655 . . . ? C14 K1 C13 C63 -127.2(6) 2_655 . . . ? N21 C13 C23 C33 -178.8(2) . . . . ? C63 C13 C23 C33 -3.4(4) . . . . ? K1 C13 C23 C33 -67.4(2) . . . . ? N21 C13 C23 C73 -0.3(4) . . . . ? C63 C13 C23 C73 175.1(2) . . . . ? K1 C13 C23 C73 111.1(2) . . . . ? N21 C13 C23 K1 -111.5(2) . . . . ? C63 C13 C23 K1 64.0(2) . . . . ? O1 K1 C23 C33 166.24(17) . . . . ? C43 K1 C23 C33 30.05(16) . . . . ? C34 K1 C23 C33 27.4(3) 2_655 . . . ? C44 K1 C23 C33 10.9(2) 2_655 . . . ? C53 K1 C23 C33 62.65(17) . . . . ? C24 K1 C23 C33 -6.4(4) 2_655 . . . ? C54 K1 C23 C33 -16.2(2) 2_655 . . . ? C13 K1 C23 C33 123.3(2) . . . . ? C64 K1 C23 C33 -42.3(2) 2_655 . . . ? C63 K1 C23 C33 94.72(18) . . . . ? C14 K1 C23 C33 -56.6(2) 2_655 . . . ? O1 K1 C23 C13 42.98(15) . . . . ? C33 K1 C23 C13 -123.3(2) . . . . ? C43 K1 C23 C13 -93.22(17) . . . . ? C34 K1 C23 C13 -95.9(2) 2_655 . . . ? C44 K1 C23 C13 -112.40(17) 2_655 . . . ? C53 K1 C23 C13 -60.61(15) . . . . ? C24 K1 C23 C13 -129.7(3) 2_655 . . . ? C54 K1 C23 C13 -139.43(16) 2_655 . . . ? C64 K1 C23 C13 -165.60(15) 2_655 . . . ? C63 K1 C23 C13 -28.54(13) . . . . ? C14 K1 C23 C13 -179.91(14) 2_655 . . . ? O1 K1 C23 C73 -77.53(17) . . . . ? C33 K1 C23 C73 116.2(3) . . . . ? C43 K1 C23 C73 146.3(2) . . . . ? C34 K1 C23 C73 143.62(19) 2_655 . . . ? C44 K1 C23 C73 127.09(19) 2_655 . . . ? C53 K1 C23 C73 178.9(2) . . . . ? C24 K1 C23 C73 109.8(3) 2_655 . . . ? C54 K1 C23 C73 100.06(18) 2_655 . . . ? C13 K1 C23 C73 -120.5(2) . . . . ? C64 K1 C23 C73 73.89(19) 2_655 . . . ? C63 K1 C23 C73 -149.1(2) . . . . ? C14 K1 C23 C73 59.6(2) 2_655 . . . ? C13 C23 C33 C43 1.2(4) . . . . ? C73 C23 C33 C43 -177.3(3) . . . . ? K1 C23 C33 C43 -69.6(3) . . . . ? C13 C23 C33 K1 70.7(2) . . . . ? C73 C23 C33 K1 -107.8(2) . . . . ? O1 K1 C33 C43 109.30(18) . . . . ? C23 K1 C33 C43 125.0(3) . . . . ? C34 K1 C33 C43 -36.7(2) 2_655 . . . ? C44 K1 C33 C43 -45.67(19) 2_655 . . . ? C53 K1 C33 C43 29.79(16) . . . . ? C24 K1 C33 C43 -57.6(2) 2_655 . . . ? C54 K1 C33 C43 -69.86(19) 2_655 . . . ? C13 K1 C33 C43 94.21(19) . . . . ? C64 K1 C33 C43 -89.97(19) 2_655 . . . ? C63 K1 C33 C43 61.73(17) . . . . ? C14 K1 C33 C43 -90.15(19) 2_655 . . . ? O1 K1 C33 C23 -15.65(19) . . . . ? C43 K1 C33 C23 -125.0(3) . . . . ? C34 K1 C33 C23 -161.63(17) 2_655 . . . ? C44 K1 C33 C23 -170.63(18) 2_655 . . . ? C53 K1 C33 C23 -95.16(19) . . . . ? C24 K1 C33 C23 177.44(15) 2_655 . . . ? C54 K1 C33 C23 165.19(18) 2_655 . . . ? C13 K1 C33 C23 -30.75(15) . . . . ? C64 K1 C33 C23 145.07(17) 2_655 . . . ? C63 K1 C33 C23 -63.22(16) . . . . ? C14 K1 C33 C23 144.89(16) 2_655 . . . ? C23 C33 C43 C53 1.6(4) . . . . ? K1 C33 C43 C53 -67.7(3) . . . . ? C23 C33 C43 K1 69.4(2) . . . . ? O1 K1 C43 C53 38.5(2) . . . . ? C33 K1 C43 C53 124.9(3) . . . . ? C23 K1 C43 C53 94.65(19) . . . . ? C34 K1 C43 C53 -86.96(18) 2_655 . . . ? C44 K1 C43 C53 -102.3(2) 2_655 . . . ? C24 K1 C43 C53 -95.94(18) 2_655 . . . ? C54 K1 C43 C53 -127.74(19) 2_655 . . . ? C13 K1 C43 C53 61.43(17) . . . . ? C64 K1 C43 C53 -139.04(18) 2_655 . . . ? C63 K1 C43 C53 28.63(15) . . . . ? C14 K1 C43 C53 -125.81(17) 2_655 . . . ? O1 K1 C43 C33 -86.44(19) . . . . ? C23 K1 C43 C33 -30.30(16) . . . . ? C34 K1 C43 C33 148.09(18) 2_655 . . . ? C44 K1 C43 C33 132.8(2) 2_655 . . . ? C53 K1 C43 C33 -124.9(3) . . . . ? C24 K1 C43 C33 139.11(17) 2_655 . . . ? C54 K1 C43 C33 107.3(2) 2_655 . . . ? C13 K1 C43 C33 -63.52(17) . . . . ? C64 K1 C43 C33 96.01(19) 2_655 . . . ? C63 K1 C43 C33 -96.32(19) . . . . ? C14 K1 C43 C33 109.24(18) 2_655 . . . ? C33 C43 C53 C63 -2.2(5) . . . . ? K1 C43 C53 C63 -67.7(3) . . . . ? C33 C43 C53 K1 65.4(3) . . . . ? O1 K1 C53 C43 -147.93(17) . . . . ? C33 K1 C53 C43 -30.40(16) . . . . ? C23 K1 C53 C43 -63.95(17) . . . . ? C34 K1 C53 C43 95.64(19) 2_655 . . . ? C44 K1 C53 C43 73.05(19) 2_655 . . . ? C24 K1 C53 C43 99.41(18) 2_655 . . . ? C54 K1 C53 C43 51.32(19) 2_655 . . . ? C13 K1 C53 C43 -96.68(19) . . . . ? C64 K1 C53 C43 48.1(2) 2_655 . . . ? C63 K1 C53 C43 -127.2(3) . . . . ? C14 K1 C53 C43 73.9(2) 2_655 . . . ? O1 K1 C53 C63 -20.76(17) . . . . ? C33 K1 C53 C63 96.76(18) . . . . ? C23 K1 C53 C63 63.22(16) . . . . ? C43 K1 C53 C63 127.2(3) . . . . ? C34 K1 C53 C63 -137.19(18) 2_655 . . . ? C44 K1 C53 C63 -159.79(19) 2_655 . . . ? C24 K1 C53 C63 -133.42(16) 2_655 . . . ? C54 K1 C53 C63 178.49(18) 2_655 . . . ? C13 K1 C53 C63 30.49(15) . . . . ? C64 K1 C53 C63 175.24(17) 2_655 . . . ? C14 K1 C53 C63 -158.97(15) 2_655 . . . ? C43 C53 C63 C13 0.0(4) . . . . ? K1 C53 C63 C13 -65.3(2) . . . . ? C43 C53 C63 C103 -178.3(3) . . . . ? K1 C53 C63 C103 116.4(2) . . . . ? C43 C53 C63 K1 65.3(3) . . . . ? C23 C13 C63 C53 2.8(4) . . . . ? N21 C13 C63 C53 178.3(2) . . . . ? K1 C13 C63 C53 64.3(2) . . . . ? C23 C13 C63 C103 -178.9(2) . . . . ? N21 C13 C63 C103 -3.5(4) . . . . ? K1 C13 C63 C103 -117.4(2) . . . . ? C23 C13 C63 K1 -61.5(2) . . . . ? N21 C13 C63 K1 113.9(2) . . . . ? O1 K1 C63 C53 159.34(17) . . . . ? C33 K1 C63 C53 -62.16(17) . . . . ? C23 K1 C63 C53 -95.67(18) . . . . ? C43 K1 C63 C53 -29.04(16) . . . . ? C34 K1 C63 C53 47.3(2) 2_655 . . . ? C44 K1 C63 C53 21.0(2) 2_655 . . . ? C24 K1 C63 C53 62.7(2) 2_655 . . . ? C54 K1 C63 C53 -1.7(2) 2_655 . . . ? C13 K1 C63 C53 -124.5(2) . . . . ? C64 K1 C63 C53 -7.3(3) 2_655 . . . ? C14 K1 C63 C53 41.4(3) 2_655 . . . ? O1 K1 C63 C13 -76.18(15) . . . . ? C33 K1 C63 C13 62.32(15) . . . . ? C23 K1 C63 C13 28.81(14) . . . . ? C43 K1 C63 C13 95.44(17) . . . . ? C34 K1 C63 C13 171.75(16) 2_655 . . . ? C44 K1 C63 C13 145.45(17) 2_655 . . . ? C53 K1 C63 C13 124.5(2) . . . . ? C24 K1 C63 C13 -172.79(15) 2_655 . . . ? C54 K1 C63 C13 122.73(17) 2_655 . . . ? C64 K1 C63 C13 117.2(2) 2_655 . . . ? C14 K1 C63 C13 165.92(19) 2_655 . . . ? O1 K1 C63 C103 43.26(19) . . . . ? C33 K1 C63 C103 -178.2(2) . . . . ? C23 K1 C63 C103 148.2(2) . . . . ? C43 K1 C63 C103 -145.1(2) . . . . ? C34 K1 C63 C103 -68.8(2) 2_655 . . . ? C44 K1 C63 C103 -95.1(2) 2_655 . . . ? C53 K1 C63 C103 -116.1(3) . . . . ? C24 K1 C63 C103 -53.4(2) 2_655 . . . ? C54 K1 C63 C103 -117.8(2) 2_655 . . . ? C13 K1 C63 C103 119.4(3) . . . . ? C64 K1 C63 C103 -123.4(2) 2_655 . . . ? C14 K1 C63 C103 -74.6(3) 2_655 . . . ? C33 C23 C73 C83 73.4(3) . . . . ? C13 C23 C73 C83 -105.1(3) . . . . ? K1 C23 C73 C83 -11.7(3) . . . . ? C33 C23 C73 C93 -50.9(3) . . . . ? C13 C23 C73 C93 130.7(3) . . . . ? K1 C23 C73 C93 -136.0(2) . . . . ? C53 C63 C103 C123 58.6(3) . . . . ? C13 C63 C103 C123 -119.6(3) . . . . ? K1 C63 C103 C123 147.7(2) . . . . ? C53 C63 C103 C113 -65.2(3) . . . . ? C13 C63 C103 C113 116.6(3) . . . . ? K1 C63 C103 C113 23.9(3) . . . . ? Fe1 O1 C14 C64 39.3(4) . . . . ? K1 O1 C14 C64 -136.9(3) . . . . ? Fe1 O1 C14 C24 -142.7(2) . . . . ? K1 O1 C14 C24 41.1(3) . . . . ? Fe1 O1 C14 K1 129.74(17) . . . 2_655 ? K1 O1 C14 K1 -46.5(2) . . . 2_655 ? O1 C14 C24 C34 -177.3(3) . . . . ? C64 C14 C24 C34 0.9(5) . . . . ? K1 C14 C24 C34 -65.8(3) 2_655 . . . ? O1 C14 C24 K1 -111.5(2) . . . 2_655 ? C64 C14 C24 K1 66.6(3) . . . 2_655 ? C14 C24 C34 C44 -0.4(5) . . . . ? K1 C24 C34 C44 -68.1(3) 2_655 . . . ? C14 C24 C34 K1 67.7(3) . . . 2_655 ? C24 C34 C44 C54 -1.0(5) . . . . ? K1 C34 C44 C54 -69.8(3) 2_655 . . . ? C24 C34 C44 K1 68.8(3) . . . 2_655 ? C34 C44 C54 C64 1.8(6) . . . . ? K1 C44 C54 C64 -66.8(3) 2_655 . . . ? C34 C44 C54 K1 68.6(3) . . . 2_655 ? C44 C54 C64 C14 -1.3(6) . . . . ? K1 C54 C64 C14 -66.6(3) 2_655 . . . ? C44 C54 C64 K1 65.3(3) . . . 2_655 ? O1 C14 C64 C54 178.1(3) . . . . ? C24 C14 C64 C54 0.0(5) . . . . ? K1 C14 C64 C54 65.8(3) 2_655 . . . ? O1 C14 C64 K1 112.3(3) . . . 2_655 ? C24 C14 C64 K1 -65.8(2) . . . 2_655 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.03 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.460 _refine_diff_density_min -0.492 _refine_diff_density_rms 0.075 _database_code_depnum_ccdc_archive 'CCDC 936167' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_holkc20 _vrf_PLAT301_holkc20 ; PROBLEM: _G Note: Main Residue Disorder ................... 10 Perc. RESPONSE: One phenyl ring and the THF molecule are modeled as disordered over two positions each (66:34 and 63:37, respectively). ; _vrf_PLAT860_holkc20 ; PROBLEM: _G Note: Number of Least-Squares Restraints ....... 25 RESPONSE: Corresponding bond lengths and angles in the two orientations of each disordered moiety were restrained to be similar. Anisotropic displacement parameters for spatially close atoms were constrained to be equivalent. Atom pairs C14/C14', O19/O19', C39/C39', and C49/C49' were each constrained to be isopositional. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common holkc20 _chemical_melting_point ? _chemical_formula_moiety 'C98 H134 Fe2 K2 N4 O5, C7 H8' _chemical_formula_sum 'C105 H142 Fe2 K2 N4 O5' _chemical_formula_weight 1730.13 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' K K 0.2009 0.2494 '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 'P 1 21/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.4155(11) _cell_length_b 26.1583(15) _cell_length_c 20.9929(12) _cell_angle_alpha 90.00 _cell_angle_beta 116.455(1) _cell_angle_gamma 90.00 _cell_volume 9545.3(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 4018 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 26.16 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.204 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3720 _exptl_absorpt_coefficient_mu 0.445 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9007 _exptl_absorpt_correction_T_max 0.9322 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100.0(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 114194 _diffrn_reflns_av_R_equivalents 0.1432 _diffrn_reflns_av_sigmaI/netI 0.0918 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.33 _diffrn_reflns_theta_max 26.37 _reflns_number_total 19528 _reflns_number_gt 11822 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _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. One phenyl ring and the THF molecule are modeled as disordered over two positions each (66:34 and 63:37, respectively). Corresponding bond lengths and angles in the two orientations of each disordered moiety were restrained to be similar. Anisotropic displacement parameters for spatially close atoms were constrained to be equivalent. Atom pairs C14/C14', O19/O19', C39/C39', and C49/C49' were each constrained to be isopositional. ; _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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19528 _refine_ls_number_parameters 1115 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1092 _refine_ls_R_factor_gt 0.0530 _refine_ls_wR_factor_ref 0.1700 _refine_ls_wR_factor_gt 0.1326 _refine_ls_goodness_of_fit_ref 0.912 _refine_ls_restrained_S_all 0.912 _refine_ls_shift/su_max 0.000 _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 K1 K 0.48594(4) 0.16585(3) 0.25646(4) 0.02498(18) Uani 1 1 d . . . K2 K 0.35816(5) 0.02904(3) 0.20879(5) 0.0303(2) Uani 1 1 d . . . Fe1 Fe 0.67056(3) 0.124999(18) 0.27227(2) 0.01821(12) Uani 1 1 d . . . N11 N 0.71251(15) 0.12545(10) 0.19954(14) 0.0175(6) Uani 1 1 d . A . N21 N 0.77091(15) 0.10074(10) 0.35287(14) 0.0182(6) Uani 1 1 d . A . C11 C 0.82351(19) 0.14911(14) 0.16818(18) 0.0225(7) Uani 1 1 d . A . C21 C 0.78702(18) 0.13348(12) 0.21878(18) 0.0193(7) Uani 1 1 d . . . C31 C 0.84048(18) 0.13257(12) 0.29116(17) 0.0188(7) Uani 1 1 d . A . H31A H 0.8888 0.1470 0.3000 0.023 Uiso 1 1 calc R . . C41 C 0.83761(18) 0.11485(12) 0.35343(17) 0.0183(7) Uani 1 1 d . . . C51 C 0.91700(18) 0.11779(13) 0.42093(17) 0.0205(7) Uani 1 1 d . A . C61 C 0.7736(2) 0.14050(15) 0.08763(18) 0.0275(8) Uani 1 1 d . . . H61A H 0.8025 0.1510 0.0616 0.041 Uiso 1 1 calc R A . H61B H 0.7264 0.1608 0.0715 0.041 Uiso 1 1 calc R . . H61C H 0.7603 0.1042 0.0787 0.041 Uiso 1 1 calc R . . C71 C 0.8400(2) 0.20710(14) 0.17998(19) 0.0272(8) Uani 1 1 d . . . H71A H 0.8575 0.2199 0.1458 0.041 Uiso 1 1 calc R A . H71B H 0.8800 0.2130 0.2285 0.041 Uiso 1 1 calc R . . H71C H 0.7928 0.2250 0.1730 0.041 Uiso 1 1 calc R . . C81 C 0.8991(2) 0.12021(15) 0.18548(19) 0.0296(9) Uani 1 1 d . . . H81A H 0.9249 0.1358 0.1595 0.044 Uiso 1 1 calc R A . H81B H 0.8875 0.0843 0.1712 0.044 Uiso 1 1 calc R . . H81C H 0.9328 0.1221 0.2367 0.044 Uiso 1 1 calc R . . C91 C 0.97951(19) 0.09078(15) 0.40752(19) 0.0277(8) Uani 1 1 d . . . H91A H 0.9650 0.0549 0.3950 0.042 Uiso 1 1 calc R A . H91B H 1.0286 0.0924 0.4506 0.042 Uiso 1 1 calc R . . H91C H 0.9848 0.1077 0.3683 0.042 Uiso 1 1 calc R . . C101 C 0.9366(2) 0.17523(13) 0.43506(18) 0.0257(8) Uani 1 1 d . . . H10A H 0.9868 0.1791 0.4764 0.039 Uiso 1 1 calc R A . H10B H 0.8971 0.1923 0.4445 0.039 Uiso 1 1 calc R . . H10C H 0.9383 0.1907 0.3933 0.039 Uiso 1 1 calc R . . C111 C 0.9214(2) 0.09614(14) 0.49079(18) 0.0266(8) Uani 1 1 d . . . H11A H 0.9116 0.0593 0.4857 0.040 Uiso 1 1 calc R A . H11B H 0.8827 0.1129 0.5016 0.040 Uiso 1 1 calc R . . H11C H 0.9727 0.1025 0.5296 0.040 Uiso 1 1 calc R . . C12 C 0.65366(18) 0.11801(13) 0.12810(17) 0.0188(7) Uani 1 1 d . . . C22 C 0.60852(19) 0.15951(13) 0.08811(17) 0.0205(7) Uani 1 1 d . A . C32 C 0.5513(2) 0.14973(14) 0.02007(19) 0.0269(8) Uani 1 1 d . . . H32A H 0.5212 0.1774 -0.0079 0.032 Uiso 1 1 calc R A . C42 C 0.5368(2) 0.10137(15) -0.00798(19) 0.0320(9) Uani 1 1 d . A . H42A H 0.4984 0.0959 -0.0553 0.038 Uiso 1 1 calc R . . C52 C 0.5783(2) 0.06067(14) 0.03299(19) 0.0302(9) Uani 1 1 d . . . H52A H 0.5667 0.0271 0.0140 0.036 Uiso 1 1 calc R A . C62 C 0.63689(19) 0.06769(13) 0.10154(18) 0.0227(7) Uani 1 1 d . A . C72 C 0.6198(2) 0.21392(13) 0.11537(18) 0.0227(7) Uani 1 1 d . . . H72A H 0.6640 0.2146 0.1640 0.027 Uiso 1 1 calc R A . C82 C 0.5477(2) 0.23246(14) 0.1206(2) 0.0283(8) Uani 1 1 d . A . H82A H 0.5349 0.2084 0.1495 0.042 Uiso 1 1 calc R . . H82B H 0.5047 0.2345 0.0728 0.042 Uiso 1 1 calc R . . H82C H 0.5574 0.2663 0.1428 0.042 Uiso 1 1 calc R . . C92 C 0.6370(2) 0.25088(14) 0.0679(2) 0.0294(8) Uani 1 1 d . A . H92A H 0.6814 0.2385 0.0619 0.044 Uiso 1 1 calc R . . H92B H 0.6484 0.2848 0.0900 0.044 Uiso 1 1 calc R . . H92C H 0.5921 0.2531 0.0213 0.044 Uiso 1 1 calc R . . C102 C 0.6788(2) 0.02228(13) 0.14708(19) 0.0244(8) Uani 1 1 d . . . H10D H 0.6845 0.0288 0.1961 0.029 Uiso 1 1 calc R A . C112 C 0.6346(2) -0.02779(13) 0.1214(2) 0.0297(8) Uani 1 1 d . A . H11D H 0.5827 -0.0238 0.1177 0.045 Uiso 1 1 calc R . . H11E H 0.6616 -0.0551 0.1554 0.045 Uiso 1 1 calc R . . H11F H 0.6310 -0.0366 0.0747 0.045 Uiso 1 1 calc R . . C122 C 0.7599(2) 0.01435(14) 0.1533(2) 0.0312(9) Uani 1 1 d . A . H12A H 0.7926 0.0433 0.1787 0.047 Uiso 1 1 calc R . . H12B H 0.7571 0.0119 0.1056 0.047 Uiso 1 1 calc R . . H12C H 0.7818 -0.0173 0.1796 0.047 Uiso 1 1 calc R . . C13 C 0.76446(18) 0.06981(13) 0.40650(17) 0.0195(7) Uani 1 1 d . . . C23 C 0.77943(19) 0.01712(13) 0.40906(18) 0.0222(7) Uani 1 1 d . A . C33 C 0.7679(2) -0.01237(14) 0.45921(18) 0.0268(8) Uani 1 1 d . . . H33A H 0.7791 -0.0479 0.4623 0.032 Uiso 1 1 calc R A . C43 C 0.7410(2) 0.00814(14) 0.5040(2) 0.0326(9) Uani 1 1 d . A . H43A H 0.7339 -0.0127 0.5377 0.039 Uiso 1 1 calc R . . C53 C 0.7245(2) 0.05994(15) 0.49900(19) 0.0297(8) Uani 1 1 d . . . H53A H 0.7049 0.0743 0.5292 0.036 Uiso 1 1 calc R A . C63 C 0.7357(2) 0.09178(14) 0.45116(18) 0.0241(8) Uani 1 1 d . A . C73 C 0.8082(2) -0.00940(14) 0.36124(19) 0.0269(8) Uani 1 1 d . . . H73A H 0.8172 0.0174 0.3318 0.032 Uiso 1 1 calc R A . C83 C 0.7478(2) -0.04631(14) 0.31081(19) 0.0298(8) Uani 1 1 d . A . H83A H 0.6996 -0.0279 0.2835 0.045 Uiso 1 1 calc R . . H83B H 0.7391 -0.0736 0.3384 0.045 Uiso 1 1 calc R . . H83C H 0.7659 -0.0612 0.2781 0.045 Uiso 1 1 calc R . . C93 C 0.8838(2) -0.03786(14) 0.4030(2) 0.0327(9) Uani 1 1 d . A . H93A H 0.9210 -0.0149 0.4387 0.049 Uiso 1 1 calc R . . H93B H 0.9042 -0.0494 0.3704 0.049 Uiso 1 1 calc R . . H93C H 0.8748 -0.0675 0.4269 0.049 Uiso 1 1 calc R . . C103 C 0.7168(2) 0.14803(14) 0.44859(19) 0.0246(8) Uani 1 1 d . . . H10E H 0.7241 0.1636 0.4085 0.029 Uiso 1 1 calc R A . C113 C 0.6323(2) 0.15552(15) 0.4328(2) 0.0309(9) Uani 1 1 d . A . H11G H 0.5993 0.1353 0.3909 0.046 Uiso 1 1 calc R . . H11H H 0.6187 0.1918 0.4234 0.046 Uiso 1 1 calc R . . H11I H 0.6249 0.1443 0.4738 0.046 Uiso 1 1 calc R . . C123 C 0.7687(2) 0.17693(15) 0.5169(2) 0.0330(9) Uani 1 1 d . A . H12D H 0.8225 0.1735 0.5258 0.049 Uiso 1 1 calc R . . H12E H 0.7624 0.1626 0.5571 0.049 Uiso 1 1 calc R . . H12F H 0.7543 0.2132 0.5114 0.049 Uiso 1 1 calc R . . O14 O 0.58028(15) 0.08845(9) 0.26661(15) 0.0358(7) Uani 1 1 d . A . C14 C 0.5454(2) 0.04560(13) 0.2369(2) 0.0265(8) Uani 0.660(11) 1 d PD A 1 C24 C 0.5526(7) -0.0008(3) 0.2732(4) 0.033(2) Uani 0.660(11) 1 d PD A 1 H24A H 0.5871 -0.0032 0.3223 0.039 Uiso 0.660(11) 1 calc PR A 1 C34 C 0.5093(6) -0.0431(3) 0.2374(5) 0.050(3) Uani 0.660(11) 1 d PD A 1 H34A H 0.5127 -0.0736 0.2631 0.060 Uiso 0.660(11) 1 calc PR A 1 C44 C 0.4625(5) -0.0416(3) 0.1666(6) 0.051(3) Uani 0.660(11) 1 d PD A 1 H44A H 0.4349 -0.0713 0.1426 0.062 Uiso 0.660(11) 1 calc PR A 1 C54 C 0.4550(4) 0.0033(4) 0.1296(4) 0.042(2) Uani 0.660(11) 1 d PD A 1 H54A H 0.4202 0.0049 0.0804 0.051 Uiso 0.660(11) 1 calc PR A 1 C64 C 0.4979(7) 0.0467(4) 0.1634(4) 0.0324(17) Uani 0.660(11) 1 d PD A 1 H64A H 0.4949 0.0767 0.1368 0.039 Uiso 0.660(11) 1 calc PR A 1 C14' C 0.5454(2) 0.04560(13) 0.2369(2) 0.0265(8) Uani 0.340(11) 1 d PD A 5 C24' C 0.5593(15) 0.0100(6) 0.2924(8) 0.033(2) Uani 0.340(11) 1 d PD A 5 H24B H 0.5885 0.0200 0.3406 0.039 Uiso 0.340(11) 1 calc PR A 5 C34' C 0.5301(12) -0.0395(6) 0.2763(10) 0.050(3) Uani 0.340(11) 1 d PD A 5 H34B H 0.5456 -0.0645 0.3129 0.060 Uiso 0.340(11) 1 calc PR A 5 C44' C 0.4803(11) -0.0522(7) 0.2092(12) 0.051(3) Uani 0.340(11) 1 d PD A 5 H44B H 0.4553 -0.0845 0.2007 0.062 Uiso 0.340(11) 1 calc PR A 5 C54' C 0.4645(12) -0.0199(7) 0.1529(10) 0.042(2) Uani 0.340(11) 1 d PD A 5 H54B H 0.4351 -0.0312 0.1052 0.051 Uiso 0.340(11) 1 calc PR A 5 C64' C 0.4931(16) 0.0302(7) 0.1678(8) 0.0324(17) Uani 0.340(11) 1 d PD A 5 H64B H 0.4768 0.0544 0.1302 0.039 Uiso 0.340(11) 1 calc PR A 5 O24 O 0.62787(13) 0.19308(9) 0.27892(13) 0.0239(5) Uani 1 1 d . A . C74 C 0.6685(2) 0.23368(13) 0.31299(18) 0.0230(7) Uani 1 1 d . . . C84 C 0.7448(2) 0.24131(13) 0.32476(19) 0.0265(8) Uani 1 1 d . A . H84A H 0.7677 0.2179 0.3053 0.032 Uiso 1 1 calc R . . C94 C 0.7871(2) 0.28245(14) 0.3643(2) 0.0322(9) Uani 1 1 d . . . H94A H 0.8388 0.2866 0.3719 0.039 Uiso 1 1 calc R A . C104 C 0.7556(2) 0.31757(15) 0.3929(2) 0.0362(10) Uani 1 1 d . A . H10F H 0.7853 0.3454 0.4208 0.043 Uiso 1 1 calc R . . C114 C 0.6799(2) 0.31138(14) 0.3802(2) 0.0356(9) Uani 1 1 d . . . H11J H 0.6571 0.3354 0.3990 0.043 Uiso 1 1 calc R A . C124 C 0.6369(2) 0.27072(14) 0.3404(2) 0.0285(8) Uani 1 1 d . A . H12G H 0.5846 0.2678 0.3314 0.034 Uiso 1 1 calc R . . Fe2 Fe 0.27556(3) 0.173152(18) 0.20741(2) 0.01875(12) Uani 1 1 d . . . N15 N 0.21040(15) 0.21791(10) 0.23885(14) 0.0189(6) Uani 1 1 d . A . N25 N 0.18257(16) 0.14145(10) 0.12386(14) 0.0205(6) Uani 1 1 d . A . C15 C 0.1043(2) 0.28704(13) 0.19508(18) 0.0245(8) Uani 1 1 d . A . C25 C 0.14457(18) 0.23705(12) 0.18854(17) 0.0190(7) Uani 1 1 d . . . C35 C 0.10720(19) 0.21463(13) 0.12056(17) 0.0208(7) Uani 1 1 d . A . H35A H 0.0662 0.2348 0.0875 0.025 Uiso 1 1 calc R . . C45 C 0.11792(19) 0.16843(13) 0.09128(17) 0.0204(7) Uani 1 1 d . . . C55 C 0.0489(2) 0.15612(14) 0.01780(19) 0.0271(8) Uani 1 1 d . A . C65 C 0.1377(2) 0.31320(14) 0.26805(19) 0.0261(8) Uani 1 1 d . . . H65A H 0.1298 0.2913 0.3021 0.039 Uiso 1 1 calc R A . H65B H 0.1118 0.3460 0.2641 0.039 Uiso 1 1 calc R . . H65C H 0.1929 0.3190 0.2846 0.039 Uiso 1 1 calc R . . C75 C 0.1139(2) 0.32673(13) 0.1457(2) 0.0284(8) Uani 1 1 d . . . H75A H 0.0871 0.3583 0.1465 0.043 Uiso 1 1 calc R A . H75B H 0.0919 0.3133 0.0970 0.043 Uiso 1 1 calc R . . H75C H 0.1686 0.3339 0.1620 0.043 Uiso 1 1 calc R . . C85 C 0.0178(2) 0.27848(15) 0.1720(2) 0.0314(9) Uani 1 1 d . . . H85A H 0.0113 0.2510 0.2006 0.047 Uiso 1 1 calc R A . H85B H -0.0078 0.2690 0.1216 0.047 Uiso 1 1 calc R . . H85C H -0.0051 0.3100 0.1791 0.047 Uiso 1 1 calc R . . C95 C -0.0275(2) 0.15907(18) 0.0240(2) 0.0460(12) Uani 1 1 d . . . H95A H -0.0356 0.1941 0.0357 0.069 Uiso 1 1 calc R A . H95B H -0.0252 0.1359 0.0616 0.069 Uiso 1 1 calc R . . H95C H -0.0703 0.1491 -0.0214 0.069 Uiso 1 1 calc R . . C105 C 0.0481(2) 0.19659(15) -0.03571(19) 0.0358(10) Uani 1 1 d . . . H10G H 0.0973 0.1959 -0.0382 0.054 Uiso 1 1 calc R A . H10H H 0.0402 0.2305 -0.0202 0.054 Uiso 1 1 calc R . . H10I H 0.0062 0.1891 -0.0828 0.054 Uiso 1 1 calc R . . C115 C 0.0475(2) 0.10347(14) -0.01632(19) 0.0307(9) Uani 1 1 d . . . H11K H 0.0932 0.0999 -0.0244 0.046 Uiso 1 1 calc R A . H11L H 0.0012 0.1008 -0.0618 0.046 Uiso 1 1 calc R . . H11M H 0.0471 0.0763 0.0156 0.046 Uiso 1 1 calc R . . C16 C 0.23833(19) 0.22755(13) 0.31375(17) 0.0199(7) Uani 1 1 d . . . C26 C 0.30955(18) 0.25252(12) 0.35143(17) 0.0198(7) Uani 1 1 d . A . C36 C 0.3400(2) 0.25542(13) 0.42528(18) 0.0233(8) Uani 1 1 d . . . H36A H 0.3875 0.2728 0.4509 0.028 Uiso 1 1 calc R A . C46 C 0.3042(2) 0.23416(14) 0.46237(18) 0.0282(8) Uani 1 1 d . A . H46A H 0.3274 0.2354 0.5129 0.034 Uiso 1 1 calc R . . C56 C 0.2340(2) 0.21106(14) 0.42490(19) 0.0261(8) Uani 1 1 d . . . H56A H 0.2079 0.1974 0.4501 0.031 Uiso 1 1 calc R A . C66 C 0.19997(19) 0.20704(13) 0.35110(18) 0.0220(7) Uani 1 1 d . A . C76 C 0.35314(19) 0.27672(13) 0.31531(18) 0.0224(7) Uani 1 1 d . . . H76A H 0.3246 0.2691 0.2633 0.027 Uiso 1 1 calc R A . C86 C 0.4335(2) 0.25337(15) 0.34255(19) 0.0274(8) Uani 1 1 d . A . H86A H 0.4294 0.2160 0.3407 0.041 Uiso 1 1 calc R . . H86B H 0.4651 0.2643 0.3918 0.041 Uiso 1 1 calc R . . H86C H 0.4574 0.2649 0.3126 0.041 Uiso 1 1 calc R . . C96 C 0.3596(2) 0.33507(14) 0.3241(2) 0.0315(9) Uani 1 1 d . A . H96A H 0.3082 0.3503 0.3003 0.047 Uiso 1 1 calc R . . H96B H 0.3918 0.3484 0.3027 0.047 Uiso 1 1 calc R . . H96C H 0.3830 0.3437 0.3748 0.047 Uiso 1 1 calc R . . C106 C 0.1227(2) 0.17962(14) 0.31517(19) 0.0261(8) Uani 1 1 d . . . H10J H 0.1021 0.1839 0.2625 0.031 Uiso 1 1 calc R A . C116 C 0.1326(2) 0.12243(14) 0.3320(2) 0.0355(9) Uani 1 1 d . A . H11N H 0.1718 0.1085 0.3194 0.053 Uiso 1 1 calc R . . H11O H 0.0836 0.1049 0.3045 0.053 Uiso 1 1 calc R . . H11P H 0.1487 0.1173 0.3829 0.053 Uiso 1 1 calc R . . C126 C 0.0641(2) 0.20200(15) 0.3377(2) 0.0314(9) Uani 1 1 d . A . H12H H 0.0617 0.2392 0.3312 0.047 Uiso 1 1 calc R . . H12I H 0.0798 0.1940 0.3879 0.047 Uiso 1 1 calc R . . H12J H 0.0134 0.1871 0.3085 0.047 Uiso 1 1 calc R . . C17 C 0.19518(19) 0.09193(13) 0.10192(18) 0.0222(7) Uani 1 1 d . A . C27 C 0.1737(2) 0.04776(14) 0.12768(19) 0.0269(8) Uani 1 1 d . A . C37 C 0.1859(2) 0.00013(14) 0.1056(2) 0.0341(9) Uani 1 1 d . A . H37A H 0.1702 -0.0296 0.1215 0.041 Uiso 1 1 calc R . . C47 C 0.2206(2) -0.00498(14) 0.0608(2) 0.0352(9) Uani 1 1 d . A . H47A H 0.2274 -0.0378 0.0451 0.042 Uiso 1 1 calc R . . C57 C 0.2452(2) 0.03806(14) 0.0392(2) 0.0331(9) Uani 1 1 d . A . H57A H 0.2710 0.0343 0.0103 0.040 Uiso 1 1 calc R . . C67 C 0.2332(2) 0.08714(14) 0.05858(19) 0.0271(8) Uani 1 1 d . A . C77 C 0.1364(2) 0.05088(14) 0.1780(2) 0.0325(9) Uani 1 1 d . . . H77A H 0.1343 0.0876 0.1901 0.039 Uiso 1 1 calc R A . C87 C 0.1857(3) 0.02195(16) 0.2473(2) 0.0407(10) Uani 1 1 d . A . H87A H 0.2362 0.0384 0.2716 0.061 Uiso 1 1 calc R . . H87B H 0.1923 -0.0136 0.2362 0.061 Uiso 1 1 calc R . . H87C H 0.1601 0.0226 0.2783 0.061 Uiso 1 1 calc R . . C97 C 0.0545(3) 0.0296(2) 0.1450(3) 0.0636(15) Uani 1 1 d . A . H97A H 0.0232 0.0478 0.1007 0.095 Uiso 1 1 calc R . . H97B H 0.0322 0.0343 0.1783 0.095 Uiso 1 1 calc R . . H97C H 0.0557 -0.0069 0.1350 0.095 Uiso 1 1 calc R . . C107 C 0.2598(2) 0.13273(14) 0.03006(19) 0.0283(8) Uani 1 1 d . . . H10K H 0.2433 0.1646 0.0458 0.034 Uiso 1 1 calc R A . C117 C 0.3476(2) 0.13377(15) 0.0604(2) 0.0331(9) Uani 1 1 d . A . H11Q H 0.3707 0.1301 0.1123 0.050 Uiso 1 1 calc R . . H11R H 0.3638 0.1663 0.0483 0.050 Uiso 1 1 calc R . . H11S H 0.3646 0.1056 0.0401 0.050 Uiso 1 1 calc R . . C127 C 0.2238(2) 0.13331(16) -0.0516(2) 0.0369(10) Uani 1 1 d . A . H12K H 0.1676 0.1327 -0.0711 0.055 Uiso 1 1 calc R . . H12L H 0.2412 0.1032 -0.0683 0.055 Uiso 1 1 calc R . . H12M H 0.2397 0.1644 -0.0675 0.055 Uiso 1 1 calc R . . O18 O 0.35625(13) 0.12069(9) 0.26068(12) 0.0243(5) Uani 1 1 d . A . C18 C 0.3838(2) 0.10594(13) 0.32894(18) 0.0235(8) Uani 1 1 d . . . C28 C 0.4530(2) 0.07902(14) 0.3615(2) 0.0295(8) Uani 1 1 d . A . H28A H 0.4812 0.0720 0.3353 0.035 Uiso 1 1 calc R . . C38 C 0.4813(2) 0.06246(16) 0.4313(2) 0.0417(11) Uani 1 1 d . . . H38A H 0.5286 0.0442 0.4525 0.050 Uiso 1 1 calc R A . C48 C 0.4413(3) 0.07228(18) 0.4701(2) 0.0470(11) Uani 1 1 d . A . H48A H 0.4601 0.0605 0.5177 0.056 Uiso 1 1 calc R . . C58 C 0.3740(3) 0.09927(16) 0.4391(2) 0.0411(10) Uani 1 1 d . . . H58A H 0.3469 0.1068 0.4661 0.049 Uiso 1 1 calc R A . C68 C 0.3449(2) 0.11581(14) 0.3698(2) 0.0300(8) Uani 1 1 d . A . H68A H 0.2977 0.1342 0.3495 0.036 Uiso 1 1 calc R . . O28 O 0.35001(13) 0.21010(9) 0.18269(12) 0.0221(5) Uani 1 1 d . A . C78 C 0.3443(2) 0.25645(13) 0.15515(18) 0.0224(7) Uani 1 1 d . . . C88 C 0.4104(2) 0.28337(14) 0.16416(19) 0.0265(8) Uani 1 1 d . A . H88A H 0.4592 0.2676 0.1896 0.032 Uiso 1 1 calc R . . C98 C 0.4071(2) 0.33202(14) 0.1374(2) 0.0304(8) Uani 1 1 d . . . H98A H 0.4530 0.3488 0.1434 0.036 Uiso 1 1 calc R A . C108 C 0.3365(2) 0.35641(14) 0.1018(2) 0.0295(8) Uani 1 1 d . A . H10L H 0.3338 0.3902 0.0844 0.035 Uiso 1 1 calc R . . C118 C 0.2704(2) 0.33062(14) 0.0920(2) 0.0294(8) Uani 1 1 d . . . H11T H 0.2218 0.3468 0.0670 0.035 Uiso 1 1 calc R A . C128 C 0.2736(2) 0.28155(14) 0.11797(18) 0.0247(8) Uani 1 1 d . A . H12N H 0.2273 0.2646 0.1105 0.030 Uiso 1 1 calc R . . O19 O 0.34391(18) -0.04831(10) 0.27996(16) 0.0463(8) Uani 0.634(16) 1 d PD A 1 C19 C 0.3545(8) -0.0544(3) 0.3530(4) 0.051(3) Uani 0.634(16) 1 d PD A 1 H19A H 0.3089 -0.0422 0.3581 0.061 Uiso 0.634(16) 1 calc PR A 1 H19B H 0.4006 -0.0358 0.3871 0.061 Uiso 0.634(16) 1 calc PR A 1 C29 C 0.365(2) -0.1131(4) 0.3645(7) 0.0709(18) Uani 0.634(16) 1 d PD A 1 H29A H 0.4170 -0.1210 0.4021 0.085 Uiso 0.634(16) 1 calc PR A 1 H29B H 0.3266 -0.1269 0.3792 0.085 Uiso 0.634(16) 1 calc PR A 1 C39 C 0.3533(3) -0.13660(17) 0.2949(2) 0.0500(12) Uani 0.634(16) 1 d PD A 1 H39A H 0.4032 -0.1461 0.2960 0.060 Uiso 0.634(16) 1 calc PR A 1 H39B H 0.3202 -0.1673 0.2838 0.060 Uiso 0.634(16) 1 calc PR A 1 C49 C 0.3152(3) -0.09506(16) 0.2425(2) 0.0471(11) Uani 0.634(16) 1 d PD A 1 H49A H 0.3278 -0.0978 0.2019 0.056 Uiso 0.634(16) 1 calc PR A 1 H49B H 0.2586 -0.0970 0.2243 0.056 Uiso 0.634(16) 1 calc PR A 1 O19' O 0.34391(18) -0.04831(10) 0.27996(16) 0.0463(8) Uani 0.366(16) 1 d PD A 5 C19' C 0.3942(12) -0.0581(6) 0.3543(7) 0.051(3) Uani 0.366(16) 1 d PD A 5 H19C H 0.3884 -0.0318 0.3856 0.061 Uiso 0.366(16) 1 calc PR A 5 H19D H 0.4488 -0.0601 0.3636 0.061 Uiso 0.366(16) 1 calc PR A 5 C29' C 0.363(4) -0.1113(7) 0.3634(12) 0.0709(18) Uani 0.366(16) 1 d PD A 5 H29C H 0.4002 -0.1297 0.4060 0.085 Uiso 0.366(16) 1 calc PR A 5 H29D H 0.3131 -0.1081 0.3657 0.085 Uiso 0.366(16) 1 calc PR A 5 C39' C 0.3533(3) -0.13660(17) 0.2949(2) 0.0500(12) Uani 0.366(16) 1 d PD A 5 H39C H 0.4037 -0.1459 0.2969 0.060 Uiso 0.366(16) 1 calc PR A 5 H39D H 0.3205 -0.1675 0.2840 0.060 Uiso 0.366(16) 1 calc PR A 5 C49' C 0.3152(3) -0.09506(16) 0.2425(2) 0.0471(11) Uani 0.366(16) 1 d PD A 5 H49C H 0.3278 -0.0978 0.2019 0.056 Uiso 0.366(16) 1 calc PR A 5 H49D H 0.2586 -0.0970 0.2243 0.056 Uiso 0.366(16) 1 calc PR A 5 C59 C 0.1178(3) -0.1486(2) 0.2620(3) 0.0633(15) Uani 1 1 d . . . H59A H 0.0843 -0.1777 0.2385 0.095 Uiso 1 1 calc R . . H59B H 0.1562 -0.1588 0.3096 0.095 Uiso 1 1 calc R . . H59C H 0.1439 -0.1374 0.2338 0.095 Uiso 1 1 calc R . . C69 C 0.0677(3) -0.10301(18) 0.2687(2) 0.0475(12) Uani 1 1 d . . . C79 C 0.0948(3) -0.0747(2) 0.3290(3) 0.0605(14) Uani 1 1 d . . . H79A H 0.1431 -0.0822 0.3679 0.073 Uiso 1 1 calc R . . C89 C 0.0502(3) -0.0346(2) 0.3324(3) 0.0616(14) Uani 1 1 d . . . H89A H 0.0687 -0.0140 0.3740 0.074 Uiso 1 1 calc R . . C99 C -0.0211(3) -0.0238(2) 0.2764(3) 0.0589(14) Uani 1 1 d . . . H99A H -0.0518 0.0032 0.2800 0.071 Uiso 1 1 calc R . . C109 C -0.0456(3) -0.0519(2) 0.2177(3) 0.0598(14) Uani 1 1 d . . . H10M H -0.0935 -0.0445 0.1781 0.072 Uiso 1 1 calc R . . C119 C 0.0008(3) -0.09319(19) 0.2150(3) 0.0544(13) Uani 1 1 d . . . H11U H -0.0169 -0.1140 0.1736 0.065 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 K1 0.0177(4) 0.0263(4) 0.0306(4) 0.0005(3) 0.0104(3) 0.0021(3) K2 0.0320(5) 0.0231(4) 0.0393(5) -0.0002(4) 0.0190(4) 0.0008(3) Fe1 0.0147(2) 0.0207(3) 0.0192(2) 0.0003(2) 0.0076(2) 0.00078(19) N11 0.0157(14) 0.0167(14) 0.0189(14) -0.0020(11) 0.0068(12) 0.0004(11) N21 0.0188(14) 0.0178(14) 0.0189(14) 0.0000(11) 0.0094(12) 0.0014(11) C11 0.0193(17) 0.0299(19) 0.0212(18) 0.0002(15) 0.0117(15) -0.0017(15) C21 0.0193(17) 0.0160(16) 0.0238(18) -0.0008(14) 0.0108(15) 0.0000(13) C31 0.0131(16) 0.0228(17) 0.0207(17) 0.0000(14) 0.0078(14) -0.0011(13) C41 0.0156(16) 0.0176(16) 0.0207(17) -0.0036(14) 0.0071(14) 0.0019(13) C51 0.0168(17) 0.0250(18) 0.0167(17) 0.0025(14) 0.0047(14) 0.0002(14) C61 0.0247(19) 0.038(2) 0.0231(19) 0.0006(16) 0.0137(16) -0.0016(16) C71 0.0222(19) 0.031(2) 0.0286(19) 0.0007(16) 0.0111(16) -0.0076(15) C81 0.0206(19) 0.045(2) 0.0261(19) -0.0004(17) 0.0125(16) 0.0005(17) C91 0.0177(18) 0.040(2) 0.0247(19) 0.0059(16) 0.0086(15) 0.0061(16) C101 0.0236(19) 0.0280(19) 0.0178(18) -0.0006(15) 0.0023(15) -0.0052(15) C111 0.0197(18) 0.033(2) 0.0216(18) -0.0032(16) 0.0040(15) -0.0012(15) C12 0.0147(16) 0.0239(18) 0.0182(17) -0.0011(14) 0.0076(14) -0.0019(13) C22 0.0179(17) 0.0255(18) 0.0183(17) -0.0004(14) 0.0082(14) -0.0022(14) C32 0.0229(19) 0.0290(19) 0.0238(19) 0.0024(16) 0.0060(16) 0.0012(15) C42 0.028(2) 0.036(2) 0.0191(19) -0.0069(16) -0.0011(16) -0.0027(17) C52 0.028(2) 0.028(2) 0.026(2) -0.0077(16) 0.0044(17) -0.0061(16) C62 0.0214(18) 0.0230(18) 0.0238(18) -0.0011(15) 0.0100(15) -0.0037(14) C72 0.0204(18) 0.0223(18) 0.0225(18) 0.0013(14) 0.0070(15) -0.0004(14) C82 0.0246(19) 0.0277(19) 0.031(2) 0.0013(16) 0.0114(17) 0.0055(16) C92 0.032(2) 0.0240(19) 0.034(2) 0.0028(16) 0.0164(18) 0.0008(16) C102 0.0279(19) 0.0211(18) 0.0223(18) -0.0005(15) 0.0094(16) -0.0007(15) C112 0.032(2) 0.0221(19) 0.031(2) -0.0033(16) 0.0106(17) -0.0006(16) C122 0.029(2) 0.026(2) 0.037(2) -0.0020(17) 0.0139(18) 0.0033(16) C13 0.0154(16) 0.0236(17) 0.0162(16) 0.0030(14) 0.0040(14) -0.0008(14) C23 0.0211(18) 0.0213(18) 0.0208(18) -0.0004(14) 0.0062(15) -0.0001(14) C33 0.029(2) 0.0238(19) 0.0256(19) 0.0052(15) 0.0100(16) 0.0001(16) C43 0.039(2) 0.030(2) 0.032(2) 0.0066(17) 0.0182(19) -0.0039(17) C53 0.032(2) 0.034(2) 0.0263(19) -0.0004(16) 0.0167(17) 0.0008(17) C63 0.0211(18) 0.0294(19) 0.0201(18) 0.0002(15) 0.0078(15) 0.0026(15) C73 0.032(2) 0.0221(18) 0.029(2) 0.0026(15) 0.0165(17) 0.0031(16) C83 0.036(2) 0.028(2) 0.0261(19) 0.0022(16) 0.0137(17) 0.0014(17) C93 0.033(2) 0.027(2) 0.040(2) 0.0044(17) 0.0180(19) 0.0077(17) C103 0.0243(19) 0.0268(19) 0.0247(18) 0.0011(15) 0.0128(16) 0.0012(15) C113 0.033(2) 0.034(2) 0.028(2) -0.0003(17) 0.0158(18) 0.0082(17) C123 0.030(2) 0.031(2) 0.039(2) -0.0103(18) 0.0165(19) 0.0033(17) O14 0.0298(15) 0.0246(13) 0.0620(19) -0.0129(13) 0.0284(14) -0.0059(11) C14 0.0190(18) 0.0224(18) 0.042(2) -0.0054(16) 0.0167(17) -0.0006(14) C24 0.030(3) 0.022(4) 0.051(5) -0.004(3) 0.023(4) 0.004(3) C34 0.042(7) 0.022(3) 0.094(10) 0.004(6) 0.038(8) 0.008(3) C44 0.037(5) 0.044(5) 0.085(9) -0.030(6) 0.038(7) -0.019(4) C54 0.035(4) 0.048(6) 0.049(5) -0.021(4) 0.023(4) -0.002(4) C64 0.024(3) 0.037(6) 0.040(3) -0.007(3) 0.018(2) -0.012(5) C14' 0.0190(18) 0.0224(18) 0.042(2) -0.0054(16) 0.0167(17) -0.0006(14) C24' 0.030(3) 0.022(4) 0.051(5) -0.004(3) 0.023(4) 0.004(3) C34' 0.042(7) 0.022(3) 0.094(10) 0.004(6) 0.038(8) 0.008(3) C44' 0.037(5) 0.044(5) 0.085(9) -0.030(6) 0.038(7) -0.019(4) C54' 0.035(4) 0.048(6) 0.049(5) -0.021(4) 0.023(4) -0.002(4) C64' 0.024(3) 0.037(6) 0.040(3) -0.007(3) 0.018(2) -0.012(5) O24 0.0181(12) 0.0206(12) 0.0316(14) -0.0031(11) 0.0099(11) -0.0006(10) C74 0.0251(19) 0.0211(18) 0.0226(18) 0.0032(14) 0.0105(15) 0.0025(15) C84 0.0226(18) 0.0233(18) 0.033(2) -0.0014(16) 0.0124(16) 0.0019(15) C94 0.023(2) 0.027(2) 0.043(2) -0.0001(18) 0.0120(18) -0.0014(16) C104 0.028(2) 0.029(2) 0.045(2) -0.0086(18) 0.0108(19) -0.0053(17) C114 0.039(2) 0.024(2) 0.043(2) -0.0056(18) 0.018(2) 0.0028(17) C124 0.0231(19) 0.028(2) 0.036(2) -0.0011(17) 0.0141(17) 0.0012(16) Fe2 0.0151(2) 0.0205(3) 0.0195(3) -0.0010(2) 0.0066(2) 0.00108(19) N15 0.0165(14) 0.0202(14) 0.0193(14) -0.0002(12) 0.0074(12) -0.0010(11) N25 0.0197(15) 0.0209(15) 0.0185(14) 0.0010(12) 0.0063(12) 0.0014(12) C15 0.0207(18) 0.0249(19) 0.0242(18) -0.0018(15) 0.0067(15) 0.0022(15) C25 0.0174(17) 0.0186(16) 0.0229(18) 0.0019(14) 0.0107(15) -0.0011(13) C35 0.0156(17) 0.0234(18) 0.0199(17) 0.0031(14) 0.0047(14) 0.0028(14) C45 0.0203(17) 0.0225(17) 0.0182(17) -0.0006(14) 0.0083(14) -0.0040(14) C55 0.0209(18) 0.030(2) 0.0228(19) -0.0045(15) 0.0027(15) 0.0017(15) C65 0.0246(19) 0.0246(19) 0.029(2) -0.0048(15) 0.0117(16) 0.0049(15) C75 0.029(2) 0.0213(18) 0.030(2) 0.0021(16) 0.0093(17) 0.0041(15) C85 0.0211(19) 0.032(2) 0.038(2) -0.0083(18) 0.0107(17) 0.0038(16) C95 0.018(2) 0.062(3) 0.046(3) -0.021(2) 0.0030(19) -0.0047(19) C105 0.046(2) 0.033(2) 0.0194(19) 0.0008(16) 0.0057(18) 0.0047(18) C115 0.0240(19) 0.034(2) 0.0229(19) -0.0068(16) 0.0009(16) -0.0046(16) C16 0.0178(17) 0.0210(17) 0.0191(17) -0.0019(14) 0.0067(14) 0.0023(14) C26 0.0162(17) 0.0208(17) 0.0212(17) -0.0040(14) 0.0072(14) 0.0005(13) C36 0.0191(18) 0.0277(19) 0.0186(17) -0.0047(15) 0.0043(15) -0.0020(15) C46 0.030(2) 0.036(2) 0.0147(17) 0.0001(15) 0.0072(16) -0.0039(17) C56 0.028(2) 0.0282(19) 0.0270(19) 0.0035(16) 0.0167(17) -0.0016(16) C66 0.0191(17) 0.0263(18) 0.0209(17) -0.0027(15) 0.0092(15) 0.0003(14) C76 0.0202(18) 0.0264(18) 0.0193(17) -0.0019(15) 0.0076(15) -0.0021(14) C86 0.0209(18) 0.037(2) 0.0255(19) -0.0054(16) 0.0118(16) -0.0006(16) C96 0.032(2) 0.028(2) 0.033(2) -0.0033(17) 0.0127(18) -0.0068(16) C106 0.0233(19) 0.033(2) 0.0236(19) -0.0005(16) 0.0120(16) -0.0044(16) C116 0.031(2) 0.032(2) 0.050(3) -0.0058(19) 0.023(2) -0.0037(17) C126 0.0230(19) 0.037(2) 0.037(2) -0.0043(18) 0.0157(18) -0.0054(17) C17 0.0233(18) 0.0188(17) 0.0197(17) -0.0035(14) 0.0054(15) -0.0013(14) C27 0.0256(19) 0.0226(18) 0.028(2) -0.0008(15) 0.0083(16) 0.0004(15) C37 0.038(2) 0.025(2) 0.037(2) -0.0019(17) 0.0158(19) -0.0067(17) C47 0.049(3) 0.0198(19) 0.037(2) -0.0081(17) 0.020(2) -0.0009(17) C57 0.046(2) 0.029(2) 0.031(2) -0.0069(17) 0.0228(19) -0.0012(18) C67 0.032(2) 0.0251(19) 0.0236(19) -0.0012(15) 0.0113(16) -0.0008(16) C77 0.035(2) 0.0239(19) 0.044(2) 0.0060(18) 0.0224(19) 0.0009(16) C87 0.052(3) 0.041(2) 0.038(2) 0.007(2) 0.028(2) 0.009(2) C97 0.043(3) 0.092(4) 0.060(3) 0.014(3) 0.027(3) -0.011(3) C107 0.036(2) 0.027(2) 0.0262(19) -0.0025(16) 0.0180(17) -0.0022(16) C117 0.040(2) 0.032(2) 0.032(2) 0.0007(17) 0.0203(19) 0.0006(18) C127 0.047(3) 0.040(2) 0.028(2) -0.0005(18) 0.021(2) -0.0045(19) O18 0.0238(13) 0.0227(13) 0.0272(13) 0.0029(11) 0.0119(11) 0.0052(10) C18 0.0247(19) 0.0182(17) 0.0247(19) 0.0035(14) 0.0085(16) -0.0021(14) C28 0.025(2) 0.0269(19) 0.035(2) 0.0029(17) 0.0116(17) 0.0029(15) C38 0.031(2) 0.036(2) 0.043(3) 0.015(2) 0.003(2) 0.0059(18) C48 0.053(3) 0.051(3) 0.031(2) 0.011(2) 0.013(2) 0.001(2) C58 0.052(3) 0.040(2) 0.040(2) 0.005(2) 0.029(2) 0.004(2) C68 0.032(2) 0.027(2) 0.033(2) 0.0026(17) 0.0169(18) 0.0054(16) O28 0.0192(12) 0.0238(13) 0.0254(13) 0.0008(10) 0.0119(10) 0.0021(10) C78 0.0277(19) 0.0228(18) 0.0213(18) -0.0031(14) 0.0150(16) -0.0010(15) C88 0.0219(19) 0.0277(19) 0.031(2) -0.0017(16) 0.0124(16) 0.0007(15) C98 0.033(2) 0.029(2) 0.034(2) -0.0021(17) 0.0194(18) -0.0058(17) C108 0.039(2) 0.0236(19) 0.033(2) 0.0027(16) 0.0221(19) 0.0023(17) C118 0.035(2) 0.029(2) 0.028(2) 0.0027(16) 0.0180(18) 0.0088(17) C128 0.0253(19) 0.0292(19) 0.0227(18) 0.0000(15) 0.0135(16) 0.0022(15) O19 0.061(2) 0.0284(15) 0.0437(18) 0.0010(13) 0.0187(16) -0.0081(14) C19 0.060(7) 0.033(3) 0.039(3) 0.012(2) 0.004(5) 0.001(5) C29 0.106(5) 0.042(3) 0.053(3) 0.007(3) 0.025(3) -0.012(3) C39 0.058(3) 0.037(2) 0.049(3) 0.007(2) 0.017(2) 0.005(2) C49 0.059(3) 0.032(2) 0.049(3) -0.002(2) 0.022(2) -0.006(2) O19' 0.061(2) 0.0284(15) 0.0437(18) 0.0010(13) 0.0187(16) -0.0081(14) C19' 0.060(7) 0.033(3) 0.039(3) 0.012(2) 0.004(5) 0.001(5) C29' 0.106(5) 0.042(3) 0.053(3) 0.007(3) 0.025(3) -0.012(3) C39' 0.058(3) 0.037(2) 0.049(3) 0.007(2) 0.017(2) 0.005(2) C49' 0.059(3) 0.032(2) 0.049(3) -0.002(2) 0.022(2) -0.006(2) C59 0.048(3) 0.065(3) 0.074(4) 0.021(3) 0.025(3) 0.004(3) C69 0.069(3) 0.048(3) 0.032(2) -0.009(2) 0.029(2) -0.032(2) C79 0.054(3) 0.072(4) 0.048(3) 0.009(3) 0.017(3) -0.006(3) C89 0.071(4) 0.056(3) 0.062(3) 0.011(3) 0.033(3) 0.007(3) C99 0.087(4) 0.049(3) 0.056(3) 0.006(3) 0.046(3) 0.003(3) C109 0.052(3) 0.069(4) 0.055(3) 0.012(3) 0.021(3) -0.001(3) C119 0.062(3) 0.049(3) 0.060(3) -0.002(2) 0.035(3) -0.008(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 K1 O28 2.657(2) . ? K1 O14 2.674(3) . ? K1 O24 2.677(2) . ? K1 O18 2.818(2) . ? K2 O19 2.602(3) . ? K2 O18 2.640(2) . ? K2 C54' 3.07(2) . ? K2 C54 3.088(8) . ? K2 C64' 3.10(3) . ? K2 C44 3.146(8) . ? K2 C37 3.162(4) . ? K2 C44' 3.18(2) . ? K2 C47 3.191(4) . ? K2 C27 3.246(4) . ? K2 C57 3.253(4) . ? K2 C64 3.285(14) . ? K2 C34 3.311(9) . ? K2 C67 3.365(4) . ? K2 C17 3.380(3) . ? K2 C14 3.440(3) . ? K2 C24 3.484(13) . ? K2 C34' 3.49(2) . ? Fe1 O14 1.953(3) . ? Fe1 O24 1.995(2) . ? Fe1 N11 2.025(3) . ? Fe1 N21 2.031(3) . ? N11 C21 1.334(4) . ? N11 C12 1.437(4) . ? N21 C41 1.342(4) . ? N21 C13 1.436(4) . ? C11 C81 1.543(5) . ? C11 C61 1.546(5) . ? C11 C71 1.547(5) . ? C11 C21 1.571(5) . ? C21 C31 1.408(5) . ? C31 C41 1.411(5) . ? C31 H31A 0.9500 . ? C41 C51 1.563(4) . ? C51 C91 1.535(5) . ? C51 C111 1.539(5) . ? C51 C101 1.546(5) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C12 C62 1.410(5) . ? C12 C22 1.413(5) . ? C22 C32 1.388(5) . ? C22 C72 1.513(5) . ? C32 C42 1.371(5) . ? C32 H32A 0.9500 . ? C42 C52 1.381(5) . ? C42 H42A 0.9500 . ? C52 C62 1.393(5) . ? C52 H52A 0.9500 . ? C62 C102 1.515(5) . ? C72 C92 1.528(5) . ? C72 C82 1.531(5) . ? C72 H72A 1.0000 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C102 C112 1.527(5) . ? C102 C122 1.534(5) . ? C102 H10D 1.0000 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C122 H12A 0.9800 . ? C122 H12B 0.9800 . ? C122 H12C 0.9800 . ? C13 C23 1.405(5) . ? C13 C63 1.410(5) . ? C23 C33 1.401(5) . ? C23 C73 1.516(5) . ? C33 C43 1.372(5) . ? C33 H33A 0.9500 . ? C43 C53 1.386(5) . ? C43 H43A 0.9500 . ? C53 C63 1.394(5) . ? C53 H53A 0.9500 . ? C63 C103 1.511(5) . ? C73 C83 1.523(5) . ? C73 C93 1.528(5) . ? C73 H73A 1.0000 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C103 C123 1.535(5) . ? C103 C113 1.535(5) . ? C103 H10E 1.0000 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C123 H12D 0.9800 . ? C123 H12E 0.9800 . ? C123 H12F 0.9800 . ? O14 C14 1.315(4) . ? C14 C64 1.401(8) . ? C14 C24 1.405(8) . ? C24 C34 1.391(10) . ? C24 H24A 0.9500 . ? C34 C44 1.353(12) . ? C34 H34A 0.9500 . ? C44 C54 1.381(12) . ? C44 H44A 0.9500 . ? C54 C64 1.400(9) . ? C54 H54A 0.9500 . ? C64 H64A 0.9500 . ? C24' C34' 1.393(15) . ? C24' H24B 0.9500 . ? C34' C44' 1.348(18) . ? C34' H34B 0.9500 . ? C44' C54' 1.372(19) . ? C44' H44B 0.9500 . ? C54' C64' 1.405(16) . ? C54' H54B 0.9500 . ? C64' H64B 0.9500 . ? O24 C74 1.326(4) . ? C74 C124 1.401(5) . ? C74 C84 1.403(5) . ? C84 C94 1.384(5) . ? C84 H84A 0.9500 . ? C94 C104 1.382(5) . ? C94 H94A 0.9500 . ? C104 C114 1.381(5) . ? C104 H10F 0.9500 . ? C114 C124 1.379(5) . ? C114 H11J 0.9500 . ? C124 H12G 0.9500 . ? Fe2 O28 1.990(2) . ? Fe2 O18 2.007(2) . ? Fe2 N15 2.037(3) . ? Fe2 N25 2.050(3) . ? N15 C25 1.340(4) . ? N15 C16 1.439(4) . ? N25 C45 1.333(4) . ? N25 C17 1.432(4) . ? C15 C65 1.533(5) . ? C15 C75 1.535(5) . ? C15 C85 1.544(5) . ? C15 C25 1.560(5) . ? C25 C35 1.409(5) . ? C35 C45 1.412(5) . ? C35 H35A 0.9500 . ? C45 C55 1.561(5) . ? C55 C105 1.539(5) . ? C55 C115 1.547(5) . ? C55 C95 1.549(5) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C105 H10G 0.9800 . ? C105 H10H 0.9800 . ? C105 H10I 0.9800 . ? C115 H11K 0.9800 . ? C115 H11L 0.9800 . ? C115 H11M 0.9800 . ? C16 C66 1.406(5) . ? C16 C26 1.411(4) . ? C26 C36 1.394(5) . ? C26 C76 1.504(5) . ? C36 C46 1.372(5) . ? C36 H36A 0.9500 . ? C46 C56 1.373(5) . ? C46 H46A 0.9500 . ? C56 C66 1.391(5) . ? C56 H56A 0.9500 . ? C66 C106 1.526(5) . ? C76 C86 1.529(5) . ? C76 C96 1.536(5) . ? C76 H76A 1.0000 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C106 C126 1.529(5) . ? C106 C116 1.530(5) . ? C106 H10J 1.0000 . ? C116 H11N 0.9800 . ? C116 H11O 0.9800 . ? C116 H11P 0.9800 . ? C126 H12H 0.9800 . ? C126 H12I 0.9800 . ? C126 H12J 0.9800 . ? C17 C67 1.409(5) . ? C17 C27 1.415(5) . ? C27 C37 1.387(5) . ? C27 C77 1.525(5) . ? C37 C47 1.386(6) . ? C37 H37A 0.9500 . ? C47 C57 1.375(5) . ? C47 H47A 0.9500 . ? C57 C67 1.397(5) . ? C57 H57A 0.9500 . ? C67 C107 1.524(5) . ? C77 C97 1.529(6) . ? C77 C87 1.538(5) . ? C77 H77A 1.0000 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C97 H97C 0.9800 . ? C107 C117 1.532(5) . ? C107 C127 1.536(5) . ? C107 H10K 1.0000 . ? C117 H11Q 0.9800 . ? C117 H11R 0.9800 . ? C117 H11S 0.9800 . ? C127 H12K 0.9800 . ? C127 H12L 0.9800 . ? C127 H12M 0.9800 . ? O18 C18 1.344(4) . ? C18 C28 1.397(5) . ? C18 C68 1.397(5) . ? C28 C38 1.385(5) . ? C28 H28A 0.9500 . ? C38 C48 1.379(6) . ? C38 H38A 0.9500 . ? C48 C58 1.367(6) . ? C48 H48A 0.9500 . ? C58 C68 1.375(5) . ? C58 H58A 0.9500 . ? C68 H68A 0.9500 . ? O28 C78 1.326(4) . ? C78 C88 1.400(5) . ? C78 C128 1.404(5) . ? C88 C98 1.381(5) . ? C88 H88A 0.9500 . ? C98 C108 1.389(5) . ? C98 H98A 0.9500 . ? C108 C118 1.383(5) . ? C108 H10L 0.9500 . ? C118 C128 1.385(5) . ? C118 H11T 0.9500 . ? C128 H12N 0.9500 . ? O19 C49 1.426(5) . ? O19 C19 1.463(8) . ? C19 C29 1.552(13) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C29 C39 1.507(10) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C39 C49 1.488(6) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C19' C29' 1.56(2) . ? C19' H19C 0.9900 . ? C19' H19D 0.9900 . ? C29' H29C 0.9900 . ? C29' H29D 0.9900 . ? C59 C69 1.584(7) . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C69 C119 1.311(7) . ? C69 C79 1.355(6) . ? C79 C89 1.382(7) . ? C79 H79A 0.9500 . ? C89 C99 1.389(7) . ? C89 H89A 0.9500 . ? C99 C109 1.326(7) . ? C99 H99A 0.9500 . ? C109 C119 1.426(7) . ? C109 H10M 0.9500 . ? C119 H11U 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O28 K1 O14 147.50(8) . . ? O28 K1 O24 131.60(8) . . ? O14 K1 O24 64.70(7) . . ? O28 K1 O18 62.07(7) . . ? O14 K1 O18 105.66(7) . . ? O24 K1 O18 165.95(8) . . ? O19 K2 O18 116.39(9) . . ? O19 K2 C54' 99.0(4) . . ? O18 K2 C54' 132.2(3) . . ? O19 K2 C54 112.7(2) . . ? O18 K2 C54 122.93(18) . . ? C54' K2 C54 14.0(3) . . ? O19 K2 C64' 119.1(4) . . ? O18 K2 C64' 105.9(3) . . ? C54' K2 C64' 26.3(3) . . ? C54 K2 C64' 20.0(3) . . ? O19 K2 C44 87.2(2) . . ? O18 K2 C44 141.12(15) . . ? C54' K2 C44 11.8(3) . . ? C54 K2 C44 25.6(2) . . ? C64' K2 C44 36.7(4) . . ? O19 K2 C37 81.77(10) . . ? O18 K2 C37 107.16(9) . . ? C54' K2 C37 108.9(3) . . ? C54 K2 C37 106.91(15) . . ? C64' K2 C37 125.4(3) . . ? C44 K2 C37 106.48(17) . . ? O19 K2 C44' 75.4(4) . . ? O18 K2 C44' 138.8(3) . . ? C54' K2 C44' 25.3(4) . . ? C54 K2 C44' 39.1(4) . . ? C64' K2 C44' 44.5(4) . . ? C44 K2 C44' 15.4(3) . . ? C37 K2 C44' 113.7(3) . . ? O19 K2 C47 94.89(10) . . ? O18 K2 C47 119.70(9) . . ? C54' K2 C47 85.7(3) . . ? C54 K2 C47 82.02(15) . . ? C64' K2 C47 100.2(3) . . ? C44 K2 C47 85.78(19) . . ? C37 K2 C47 25.20(10) . . ? C44' K2 C47 96.6(3) . . ? O19 K2 C27 92.50(10) . . ? O18 K2 C27 82.21(8) . . ? C54' K2 C27 129.4(4) . . ? C54 K2 C27 123.01(16) . . ? C64' K2 C27 136.4(3) . . ? C44 K2 C27 129.74(18) . . ? C37 K2 C27 24.95(9) . . ? C44' K2 C27 138.5(3) . . ? C47 K2 C27 44.13(10) . . ? O19 K2 C57 119.49(10) . . ? O18 K2 C57 105.01(9) . . ? C54' K2 C57 81.5(4) . . ? C54 K2 C57 72.68(17) . . ? C64' K2 C57 86.4(3) . . ? C44 K2 C57 86.5(2) . . ? C37 K2 C57 43.57(10) . . ? C44' K2 C57 101.0(4) . . ? C47 K2 C57 24.62(10) . . ? C27 K2 C57 50.68(10) . . ? O19 K2 C64 126.1(2) . . ? O18 K2 C64 99.03(18) . . ? C54' K2 C64 33.4(4) . . ? C54 K2 C64 25.14(18) . . ? C64' K2 C64 7.6(5) . . ? C44 K2 C64 44.2(2) . . ? C37 K2 C64 126.39(14) . . ? C44' K2 C64 52.0(4) . . ? C47 K2 C64 101.42(14) . . ? C27 K2 C64 133.46(16) . . ? C57 K2 C64 85.07(14) . . ? O19 K2 C34 76.42(17) . . ? O18 K2 C34 128.09(16) . . ? C54' K2 C34 30.6(5) . . ? C54 K2 C34 43.1(2) . . ? C64' K2 C34 42.7(4) . . ? C44 K2 C34 24.0(2) . . ? C37 K2 C34 124.71(17) . . ? C44' K2 C34 11.3(3) . . ? C47 K2 C34 107.88(18) . . ? C27 K2 C34 149.64(17) . . ? C57 K2 C34 110.54(19) . . ? C64 K2 C34 49.7(2) . . ? O19 K2 C67 132.26(10) . . ? O18 K2 C67 80.78(8) . . ? C54' K2 C67 99.0(4) . . ? C54 K2 C67 87.22(19) . . ? C64' K2 C67 94.7(3) . . ? C44 K2 C67 106.7(2) . . ? C37 K2 C67 50.56(10) . . ? C44' K2 C67 122.0(4) . . ? C47 K2 C67 43.31(9) . . ? C27 K2 C67 43.43(9) . . ? C57 K2 C67 24.29(9) . . ? C64 K2 C67 90.49(16) . . ? C34 K2 C67 129.64(19) . . ? O19 K2 C17 116.87(10) . . ? O18 K2 C17 69.57(8) . . ? C54' K2 C17 122.6(4) . . ? C54 K2 C17 111.29(19) . . ? C64' K2 C17 117.9(3) . . ? C44 K2 C17 128.9(2) . . ? C37 K2 C17 43.10(9) . . ? C44' K2 C17 143.4(4) . . ? C47 K2 C17 50.19(9) . . ? C27 K2 C17 24.56(8) . . ? C57 K2 C17 42.51(9) . . ? C64 K2 C17 112.89(17) . . ? C34 K2 C17 152.82(19) . . ? C67 K2 C17 24.12(8) . . ? O19 K2 C14 111.95(10) . . ? O18 K2 C14 91.31(8) . . ? C54' K2 C14 43.9(3) . . ? C54 K2 C14 43.08(14) . . ? C64' K2 C14 24.2(2) . . ? C44 K2 C14 50.12(15) . . ? C37 K2 C14 149.53(10) . . ? C44' K2 C14 49.8(3) . . ? C47 K2 C14 124.33(10) . . ? C27 K2 C14 154.92(10) . . ? C57 K2 C14 108.94(10) . . ? C64 K2 C14 23.91(13) . . ? C34 K2 C14 42.03(15) . . ? C67 K2 C14 111.69(9) . . ? C17 K2 C14 131.12(9) . . ? O19 K2 C24 88.70(14) . . ? O18 K2 C24 104.78(14) . . ? C54' K2 C24 42.2(3) . . ? C54 K2 C24 49.14(19) . . ? C64' K2 C24 37.5(3) . . ? C44 K2 C24 41.9(2) . . ? C37 K2 C24 147.65(15) . . ? C44' K2 C24 34.1(3) . . ? C47 K2 C24 127.39(16) . . ? C27 K2 C24 171.50(16) . . ? C57 K2 C24 121.79(16) . . ? C64 K2 C24 41.55(19) . . ? C34 K2 C24 23.44(16) . . ? C67 K2 C24 131.98(15) . . ? C17 K2 C24 153.96(14) . . ? C14 K2 C24 23.41(13) . . ? O19 K2 C34' 72.2(3) . . ? O18 K2 C34' 119.1(3) . . ? C54' K2 C34' 41.9(4) . . ? C54 K2 C34' 53.4(3) . . ? C64' K2 C34' 48.9(4) . . ? C44 K2 C34' 36.1(4) . . ? C37 K2 C34' 133.2(3) . . ? C44' K2 C34' 22.7(3) . . ? C47 K2 C34' 119.1(3) . . ? C27 K2 C34' 157.5(3) . . ? C57 K2 C34' 122.6(3) . . ? C64 K2 C34' 54.9(3) . . ? C34 K2 C34' 12.1(3) . . ? C67 K2 C34' 140.7(4) . . ? C17 K2 C34' 164.5(3) . . ? C14 K2 C34' 41.2(3) . . ? C24 K2 C34' 18.4(3) . . ? O14 Fe1 O24 92.96(10) . . ? O14 Fe1 N11 127.47(11) . . ? O24 Fe1 N11 111.50(10) . . ? O14 Fe1 N21 113.55(11) . . ? O24 Fe1 N21 119.66(10) . . ? N11 Fe1 N21 94.08(11) . . ? C21 N11 C12 126.0(3) . . ? C21 N11 Fe1 121.2(2) . . ? C12 N11 Fe1 112.71(19) . . ? C41 N21 C13 124.7(3) . . ? C41 N21 Fe1 119.0(2) . . ? C13 N21 Fe1 116.3(2) . . ? C81 C11 C61 104.6(3) . . ? C81 C11 C71 109.6(3) . . ? C61 C11 C71 107.6(3) . . ? C81 C11 C21 112.4(3) . . ? C61 C11 C21 116.8(3) . . ? C71 C11 C21 105.7(3) . . ? N11 C21 C31 120.2(3) . . ? N11 C21 C11 126.2(3) . . ? C31 C21 C11 113.4(3) . . ? C21 C31 C41 133.7(3) . . ? C21 C31 H31A 113.1 . . ? C41 C31 H31A 113.1 . . ? N21 C41 C31 121.2(3) . . ? N21 C41 C51 125.4(3) . . ? C31 C41 C51 113.2(3) . . ? C91 C51 C111 107.0(3) . . ? C91 C51 C101 109.6(3) . . ? C111 C51 C101 105.7(3) . . ? C91 C51 C41 110.6(3) . . ? C111 C51 C41 117.3(3) . . ? C101 C51 C41 106.3(3) . . ? C11 C61 H61A 109.5 . . ? C11 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C11 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C11 C71 H71A 109.5 . . ? C11 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C11 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C11 C81 H81A 109.5 . . ? C11 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C11 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C51 C91 H91A 109.5 . . ? C51 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C51 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C51 C101 H10A 109.5 . . ? C51 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C51 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C51 C111 H11A 109.5 . . ? C51 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C51 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C62 C12 C22 120.6(3) . . ? C62 C12 N11 118.4(3) . . ? C22 C12 N11 120.7(3) . . ? C32 C22 C12 118.1(3) . . ? C32 C22 C72 118.5(3) . . ? C12 C22 C72 123.4(3) . . ? C42 C32 C22 121.9(3) . . ? C42 C32 H32A 119.0 . . ? C22 C32 H32A 119.0 . . ? C32 C42 C52 119.5(3) . . ? C32 C42 H42A 120.2 . . ? C52 C42 H42A 120.2 . . ? C42 C52 C62 121.6(3) . . ? C42 C52 H52A 119.2 . . ? C62 C52 H52A 119.2 . . ? C52 C62 C12 118.1(3) . . ? C52 C62 C102 120.7(3) . . ? C12 C62 C102 121.2(3) . . ? C22 C72 C92 112.6(3) . . ? C22 C72 C82 110.0(3) . . ? C92 C72 C82 108.6(3) . . ? C22 C72 H72A 108.5 . . ? C92 C72 H72A 108.5 . . ? C82 C72 H72A 108.5 . . ? C72 C82 H82A 109.5 . . ? C72 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C72 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C72 C92 H92A 109.5 . . ? C72 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C72 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C62 C102 C112 113.0(3) . . ? C62 C102 C122 113.7(3) . . ? C112 C102 C122 108.0(3) . . ? C62 C102 H10D 107.3 . . ? C112 C102 H10D 107.3 . . ? C122 C102 H10D 107.3 . . ? C102 C112 H11D 109.5 . . ? C102 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C102 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C102 C122 H12A 109.5 . . ? C102 C122 H12B 109.5 . . ? H12A C122 H12B 109.5 . . ? C102 C122 H12C 109.5 . . ? H12A C122 H12C 109.5 . . ? H12B C122 H12C 109.5 . . ? C23 C13 C63 120.7(3) . . ? C23 C13 N21 119.6(3) . . ? C63 C13 N21 119.4(3) . . ? C33 C23 C13 118.0(3) . . ? C33 C23 C73 118.3(3) . . ? C13 C23 C73 123.7(3) . . ? C43 C33 C23 122.5(3) . . ? C43 C33 H33A 118.8 . . ? C23 C33 H33A 118.8 . . ? C33 C43 C53 118.4(3) . . ? C33 C43 H43A 120.8 . . ? C53 C43 H43A 120.8 . . ? C43 C53 C63 122.3(3) . . ? C43 C53 H53A 118.9 . . ? C63 C53 H53A 118.9 . . ? C53 C63 C13 118.1(3) . . ? C53 C63 C103 119.6(3) . . ? C13 C63 C103 122.3(3) . . ? C23 C73 C83 110.8(3) . . ? C23 C73 C93 112.7(3) . . ? C83 C73 C93 109.6(3) . . ? C23 C73 H73A 107.9 . . ? C83 C73 H73A 107.9 . . ? C93 C73 H73A 107.9 . . ? C73 C83 H83A 109.5 . . ? C73 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C73 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C93 H93A 109.5 . . ? C73 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? C73 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? C63 C103 C123 113.5(3) . . ? C63 C103 C113 110.5(3) . . ? C123 C103 C113 109.4(3) . . ? C63 C103 H10E 107.7 . . ? C123 C103 H10E 107.7 . . ? C113 C103 H10E 107.7 . . ? C103 C113 H11G 109.5 . . ? C103 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C103 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C103 C123 H12D 109.5 . . ? C103 C123 H12E 109.5 . . ? H12D C123 H12E 109.5 . . ? C103 C123 H12F 109.5 . . ? H12D C123 H12F 109.5 . . ? H12E C123 H12F 109.5 . . ? C14 O14 Fe1 134.8(2) . . ? C14 O14 K1 114.7(2) . . ? Fe1 O14 K1 101.45(10) . . ? O14 C14 C64 116.8(5) . . ? O14 C14 C24 125.0(5) . . ? C64 C14 C24 118.2(5) . . ? O14 C14 K2 118.1(2) . . ? C64 C14 K2 71.8(6) . . ? C24 C14 K2 80.0(5) . . ? C34 C24 C14 120.3(7) . . ? C34 C24 K2 71.3(6) . . ? C14 C24 K2 76.6(5) . . ? C34 C24 H24A 119.9 . . ? C14 C24 H24A 119.9 . . ? K2 C24 H24A 123.7 . . ? C44 C34 C24 121.3(8) . . ? C44 C34 K2 71.1(5) . . ? C24 C34 K2 85.3(6) . . ? C44 C34 H34A 119.4 . . ? C24 C34 H34A 119.4 . . ? K2 C34 H34A 114.4 . . ? C34 C44 C54 119.5(7) . . ? C34 C44 K2 84.8(5) . . ? C54 C44 K2 74.9(5) . . ? C34 C44 H44A 120.2 . . ? C54 C44 H44A 120.2 . . ? K2 C44 H44A 110.4 . . ? C44 C54 C64 121.0(7) . . ? C44 C54 K2 79.6(5) . . ? C64 C54 K2 85.3(7) . . ? C44 C54 H54A 119.5 . . ? C64 C54 H54A 119.5 . . ? K2 C54 H54A 105.5 . . ? C54 C64 C14 119.5(6) . . ? C54 C64 K2 69.6(6) . . ? C14 C64 K2 84.3(6) . . ? C54 C64 H64A 120.3 . . ? C14 C64 H64A 120.3 . . ? K2 C64 H64A 116.4 . . ? C34' C24' K2 76.7(14) . . ? C34' C24' H24B 119.9 . . ? K2 C24' H24B 119.6 . . ? C44' C34' C24' 120.6(15) . . ? C44' C34' K2 65.8(14) . . ? C24' C34' K2 80.4(14) . . ? C44' C34' H34B 119.7 . . ? C24' C34' H34B 119.7 . . ? K2 C34' H34B 125.6 . . ? C34' C44' C54' 122.0(14) . . ? C34' C44' K2 91.4(16) . . ? C54' C44' K2 72.9(13) . . ? C34' C44' H44B 119.0 . . ? C54' C44' H44B 119.0 . . ? K2 C44' H44B 106.0 . . ? C44' C54' C64' 117.9(14) . . ? C44' C54' K2 81.8(14) . . ? C64' C54' K2 78.0(16) . . ? C44' C54' H54B 121.1 . . ? C64' C54' H54B 121.1 . . ? K2 C54' H54B 109.9 . . ? C54' C64' K2 75.7(15) . . ? C54' C64' H64B 119.0 . . ? K2 C64' H64B 103.1 . . ? C74 O24 Fe1 125.9(2) . . ? C74 O24 K1 128.8(2) . . ? Fe1 O24 K1 100.21(9) . . ? O24 C74 C124 120.7(3) . . ? O24 C74 C84 122.5(3) . . ? C124 C74 C84 116.8(3) . . ? C94 C84 C74 121.0(3) . . ? C94 C84 H84A 119.5 . . ? C74 C84 H84A 119.5 . . ? C104 C94 C84 121.2(4) . . ? C104 C94 H94A 119.4 . . ? C84 C94 H94A 119.4 . . ? C114 C104 C94 118.5(4) . . ? C114 C104 H10F 120.7 . . ? C94 C104 H10F 120.7 . . ? C124 C114 C104 120.8(4) . . ? C124 C114 H11J 119.6 . . ? C104 C114 H11J 119.6 . . ? C114 C124 C74 121.6(3) . . ? C114 C124 H12G 119.2 . . ? C74 C124 H12G 119.2 . . ? O28 Fe2 O18 90.00(9) . . ? O28 Fe2 N15 115.68(10) . . ? O18 Fe2 N15 130.98(10) . . ? O28 Fe2 N25 116.01(10) . . ? O18 Fe2 N25 111.81(10) . . ? N15 Fe2 N25 94.14(11) . . ? C25 N15 C16 124.0(3) . . ? C25 N15 Fe2 118.1(2) . . ? C16 N15 Fe2 117.9(2) . . ? C45 N25 C17 124.8(3) . . ? C45 N25 Fe2 119.6(2) . . ? C17 N25 Fe2 115.4(2) . . ? C65 C15 C75 104.4(3) . . ? C65 C15 C85 107.2(3) . . ? C75 C15 C85 109.1(3) . . ? C65 C15 C25 117.2(3) . . ? C75 C15 C25 107.0(3) . . ? C85 C15 C25 111.6(3) . . ? N15 C25 C35 121.5(3) . . ? N15 C25 C15 125.6(3) . . ? C35 C25 C15 112.7(3) . . ? C25 C35 C45 133.5(3) . . ? C25 C35 H35A 113.3 . . ? C45 C35 H35A 113.3 . . ? N25 C45 C35 121.2(3) . . ? N25 C45 C55 126.5(3) . . ? C35 C45 C55 112.2(3) . . ? C105 C55 C115 106.4(3) . . ? C105 C55 C95 109.2(3) . . ? C115 C55 C95 105.2(3) . . ? C105 C55 C45 107.7(3) . . ? C115 C55 C45 118.2(3) . . ? C95 C55 C45 109.9(3) . . ? C15 C65 H65A 109.5 . . ? C15 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C15 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C15 C75 H75A 109.5 . . ? C15 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C15 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C15 C85 H85A 109.5 . . ? C15 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C15 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C55 C95 H95A 109.5 . . ? C55 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C55 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C55 C105 H10G 109.5 . . ? C55 C105 H10H 109.5 . . ? H10G C105 H10H 109.5 . . ? C55 C105 H10I 109.5 . . ? H10G C105 H10I 109.5 . . ? H10H C105 H10I 109.5 . . ? C55 C115 H11K 109.5 . . ? C55 C115 H11L 109.5 . . ? H11K C115 H11L 109.5 . . ? C55 C115 H11M 109.5 . . ? H11K C115 H11M 109.5 . . ? H11L C115 H11M 109.5 . . ? C66 C16 C26 119.6(3) . . ? C66 C16 N15 120.5(3) . . ? C26 C16 N15 119.5(3) . . ? C36 C26 C16 118.2(3) . . ? C36 C26 C76 118.9(3) . . ? C16 C26 C76 122.9(3) . . ? C46 C36 C26 122.5(3) . . ? C46 C36 H36A 118.7 . . ? C26 C36 H36A 118.7 . . ? C36 C46 C56 118.6(3) . . ? C36 C46 H46A 120.7 . . ? C56 C46 H46A 120.7 . . ? C46 C56 C66 121.9(3) . . ? C46 C56 H56A 119.0 . . ? C66 C56 H56A 119.0 . . ? C56 C66 C16 119.0(3) . . ? C56 C66 C106 117.4(3) . . ? C16 C66 C106 123.5(3) . . ? C26 C76 C86 110.6(3) . . ? C26 C76 C96 113.1(3) . . ? C86 C76 C96 109.7(3) . . ? C26 C76 H76A 107.7 . . ? C86 C76 H76A 107.7 . . ? C96 C76 H76A 107.7 . . ? C76 C86 H86A 109.5 . . ? C76 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C76 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C76 C96 H96A 109.5 . . ? C76 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C76 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C66 C106 C126 111.7(3) . . ? C66 C106 C116 110.5(3) . . ? C126 C106 C116 109.7(3) . . ? C66 C106 H10J 108.3 . . ? C126 C106 H10J 108.3 . . ? C116 C106 H10J 108.3 . . ? C106 C116 H11N 109.5 . . ? C106 C116 H11O 109.5 . . ? H11N C116 H11O 109.5 . . ? C106 C116 H11P 109.5 . . ? H11N C116 H11P 109.5 . . ? H11O C116 H11P 109.5 . . ? C106 C126 H12H 109.5 . . ? C106 C126 H12I 109.5 . . ? H12H C126 H12I 109.5 . . ? C106 C126 H12J 109.5 . . ? H12H C126 H12J 109.5 . . ? H12I C126 H12J 109.5 . . ? C67 C17 C27 120.2(3) . . ? C67 C17 N25 120.1(3) . . ? C27 C17 N25 119.6(3) . . ? C67 C17 K2 77.3(2) . . ? C27 C17 K2 72.40(19) . . ? N25 C17 K2 118.1(2) . . ? C37 C27 C17 118.8(3) . . ? C37 C27 C77 119.0(3) . . ? C17 C27 C77 122.2(3) . . ? C37 C27 K2 74.1(2) . . ? C17 C27 K2 83.0(2) . . ? C77 C27 K2 113.4(2) . . ? C47 C37 C27 121.4(4) . . ? C47 C37 K2 78.6(2) . . ? C27 C37 K2 80.9(2) . . ? C47 C37 H37A 119.3 . . ? C27 C37 H37A 119.3 . . ? K2 C37 H37A 111.3 . . ? C57 C47 C37 119.2(3) . . ? C57 C47 K2 80.2(2) . . ? C37 C47 K2 76.2(2) . . ? C57 C47 H47A 120.4 . . ? C37 C47 H47A 120.4 . . ? K2 C47 H47A 113.8 . . ? C47 C57 C67 122.0(4) . . ? C47 C57 K2 75.2(2) . . ? C67 C57 K2 82.4(2) . . ? C47 C57 H57A 119.0 . . ? C67 C57 H57A 119.0 . . ? K2 C57 H57A 113.6 . . ? C57 C67 C17 118.2(3) . . ? C57 C67 C107 118.4(3) . . ? C17 C67 C107 123.4(3) . . ? C57 C67 K2 73.4(2) . . ? C17 C67 K2 78.6(2) . . ? C107 C67 K2 119.5(2) . . ? C27 C77 C97 112.7(4) . . ? C27 C77 C87 110.0(3) . . ? C97 C77 C87 109.4(3) . . ? C27 C77 H77A 108.2 . . ? C97 C77 H77A 108.2 . . ? C87 C77 H77A 108.2 . . ? C77 C87 H87A 109.5 . . ? C77 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C77 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C77 C97 H97A 109.5 . . ? C77 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C77 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? C67 C107 C117 111.1(3) . . ? C67 C107 C127 112.4(3) . . ? C117 C107 C127 109.4(3) . . ? C67 C107 H10K 107.9 . . ? C117 C107 H10K 107.9 . . ? C127 C107 H10K 107.9 . . ? C107 C117 H11Q 109.5 . . ? C107 C117 H11R 109.5 . . ? H11Q C117 H11R 109.5 . . ? C107 C117 H11S 109.5 . . ? H11Q C117 H11S 109.5 . . ? H11R C117 H11S 109.5 . . ? C107 C127 H12K 109.5 . . ? C107 C127 H12L 109.5 . . ? H12K C127 H12L 109.5 . . ? C107 C127 H12M 109.5 . . ? H12K C127 H12M 109.5 . . ? H12L C127 H12M 109.5 . . ? C18 O18 Fe2 129.2(2) . . ? C18 O18 K2 96.16(19) . . ? Fe2 O18 K2 122.82(11) . . ? C18 O18 K1 102.54(19) . . ? Fe2 O18 K1 100.51(9) . . ? K2 O18 K1 100.99(8) . . ? O18 C18 C28 120.3(3) . . ? O18 C18 C68 122.3(3) . . ? C28 C18 C68 117.3(3) . . ? C38 C28 C18 121.1(4) . . ? C38 C28 H28A 119.5 . . ? C18 C28 H28A 119.5 . . ? C48 C38 C28 120.3(4) . . ? C48 C38 H38A 119.8 . . ? C28 C38 H38A 119.8 . . ? C58 C48 C38 119.1(4) . . ? C58 C48 H48A 120.5 . . ? C38 C48 H48A 120.5 . . ? C48 C58 C68 121.4(4) . . ? C48 C58 H58A 119.3 . . ? C68 C58 H58A 119.3 . . ? C58 C68 C18 120.7(4) . . ? C58 C68 H68A 119.6 . . ? C18 C68 H68A 119.6 . . ? C78 O28 Fe2 128.9(2) . . ? C78 O28 K1 121.4(2) . . ? Fe2 O28 K1 106.53(9) . . ? O28 C78 C88 120.5(3) . . ? O28 C78 C128 122.7(3) . . ? C88 C78 C128 116.8(3) . . ? C98 C88 C78 122.3(3) . . ? C98 C88 H88A 118.8 . . ? C78 C88 H88A 118.8 . . ? C88 C98 C108 119.9(3) . . ? C88 C98 H98A 120.1 . . ? C108 C98 H98A 120.1 . . ? C118 C108 C98 118.9(3) . . ? C118 C108 H10L 120.5 . . ? C98 C108 H10L 120.5 . . ? C108 C118 C128 121.2(4) . . ? C108 C118 H11T 119.4 . . ? C128 C118 H11T 119.4 . . ? C118 C128 C78 120.9(3) . . ? C118 C128 H12N 119.6 . . ? C78 C128 H12N 119.6 . . ? C49 O19 C19 108.8(4) . . ? C49 O19 K2 117.8(2) . . ? C19 O19 K2 133.3(4) . . ? O19 C19 C29 102.6(6) . . ? O19 C19 H19A 111.2 . . ? C29 C19 H19A 111.2 . . ? O19 C19 H19B 111.2 . . ? C29 C19 H19B 111.2 . . ? H19A C19 H19B 109.2 . . ? C39 C29 C19 107.5(7) . . ? C39 C29 H29A 110.2 . . ? C19 C29 H29A 110.2 . . ? C39 C29 H29B 110.2 . . ? C19 C29 H29B 110.2 . . ? H29A C29 H29B 108.5 . . ? C49 C39 C29 103.2(8) . . ? C49 C39 H39A 111.1 . . ? C29 C39 H39A 111.1 . . ? C49 C39 H39B 111.1 . . ? C29 C39 H39B 111.1 . . ? H39A C39 H39B 109.1 . . ? O19 C49 C39 106.0(4) . . ? O19 C49 H49A 110.5 . . ? C39 C49 H49A 110.5 . . ? O19 C49 H49B 110.5 . . ? C39 C49 H49B 110.5 . . ? H49A C49 H49B 108.7 . . ? C29' C19' H19C 111.7 . . ? C29' C19' H19D 111.7 . . ? H19C C19' H19D 109.5 . . ? C19' C29' H29C 111.9 . . ? C19' C29' H29D 111.9 . . ? H29C C29' H29D 109.6 . . ? C69 C59 H59A 109.5 . . ? C69 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C69 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C119 C69 C79 121.4(5) . . ? C119 C69 C59 118.9(4) . . ? C79 C69 C59 119.8(5) . . ? C69 C79 C89 118.2(5) . . ? C69 C79 H79A 120.9 . . ? C89 C79 H79A 120.9 . . ? C79 C89 C99 121.4(5) . . ? C79 C89 H89A 119.3 . . ? C99 C89 H89A 119.3 . . ? C109 C99 C89 119.0(5) . . ? C109 C99 H99A 120.5 . . ? C89 C99 H99A 120.5 . . ? C99 C109 C119 119.0(5) . . ? C99 C109 H10M 120.5 . . ? C119 C109 H10M 120.5 . . ? C69 C119 C109 121.1(5) . . ? C69 C119 H11U 119.5 . . ? C109 C119 H11U 119.5 . . ? 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 O14 Fe1 N11 C21 -152.7(2) . . . . ? O24 Fe1 N11 C21 95.5(2) . . . . ? N21 Fe1 N11 C21 -28.6(3) . . . . ? O14 Fe1 N11 C12 29.2(3) . . . . ? O24 Fe1 N11 C12 -82.7(2) . . . . ? N21 Fe1 N11 C12 153.2(2) . . . . ? O14 Fe1 N21 C41 166.1(2) . . . . ? O24 Fe1 N21 C41 -85.7(2) . . . . ? N11 Fe1 N21 C41 31.9(2) . . . . ? O14 Fe1 N21 C13 -15.0(3) . . . . ? O24 Fe1 N21 C13 93.3(2) . . . . ? N11 Fe1 N21 C13 -149.1(2) . . . . ? C12 N11 C21 C31 -170.5(3) . . . . ? Fe1 N11 C21 C31 11.6(4) . . . . ? C12 N11 C21 C11 15.2(5) . . . . ? Fe1 N11 C21 C11 -162.7(2) . . . . ? C81 C11 C21 N11 -138.4(3) . . . . ? C61 C11 C21 N11 -17.5(5) . . . . ? C71 C11 C21 N11 102.0(4) . . . . ? C81 C11 C21 C31 46.9(4) . . . . ? C61 C11 C21 C31 167.8(3) . . . . ? C71 C11 C21 C31 -72.7(3) . . . . ? N11 C21 C31 C41 14.9(6) . . . . ? C11 C21 C31 C41 -170.0(3) . . . . ? C13 N21 C41 C31 162.1(3) . . . . ? Fe1 N21 C41 C31 -19.0(4) . . . . ? C13 N21 C41 C51 -22.9(5) . . . . ? Fe1 N21 C41 C51 156.0(2) . . . . ? C21 C31 C41 N21 -10.5(6) . . . . ? C21 C31 C41 C51 173.9(3) . . . . ? N21 C41 C51 C91 131.6(3) . . . . ? C31 C41 C51 C91 -53.0(4) . . . . ? N21 C41 C51 C111 8.5(5) . . . . ? C31 C41 C51 C111 -176.1(3) . . . . ? N21 C41 C51 C101 -109.5(4) . . . . ? C31 C41 C51 C101 65.9(3) . . . . ? C21 N11 C12 C62 91.3(4) . . . . ? Fe1 N11 C12 C62 -90.7(3) . . . . ? C21 N11 C12 C22 -95.0(4) . . . . ? Fe1 N11 C12 C22 83.1(3) . . . . ? C62 C12 C22 C32 -4.8(5) . . . . ? N11 C12 C22 C32 -178.4(3) . . . . ? C62 C12 C22 C72 175.7(3) . . . . ? N11 C12 C22 C72 2.1(5) . . . . ? C12 C22 C32 C42 1.4(5) . . . . ? C72 C22 C32 C42 -179.0(3) . . . . ? C22 C32 C42 C52 2.1(6) . . . . ? C32 C42 C52 C62 -2.5(6) . . . . ? C42 C52 C62 C12 -0.8(5) . . . . ? C42 C52 C62 C102 176.6(3) . . . . ? C22 C12 C62 C52 4.5(5) . . . . ? N11 C12 C62 C52 178.2(3) . . . . ? C22 C12 C62 C102 -173.0(3) . . . . ? N11 C12 C62 C102 0.8(5) . . . . ? C32 C22 C72 C92 -57.9(4) . . . . ? C12 C22 C72 C92 121.6(3) . . . . ? C32 C22 C72 C82 63.4(4) . . . . ? C12 C22 C72 C82 -117.1(3) . . . . ? C52 C62 C102 C112 -18.9(5) . . . . ? C12 C62 C102 C112 158.5(3) . . . . ? C52 C62 C102 C122 104.7(4) . . . . ? C12 C62 C102 C122 -78.0(4) . . . . ? C41 N21 C13 C23 -74.3(4) . . . . ? Fe1 N21 C13 C23 106.8(3) . . . . ? C41 N21 C13 C63 112.1(4) . . . . ? Fe1 N21 C13 C63 -66.8(3) . . . . ? C63 C13 C23 C33 -2.6(5) . . . . ? N21 C13 C23 C33 -176.1(3) . . . . ? C63 C13 C23 C73 178.1(3) . . . . ? N21 C13 C23 C73 4.6(5) . . . . ? C13 C23 C33 C43 1.6(5) . . . . ? C73 C23 C33 C43 -179.0(3) . . . . ? C23 C33 C43 C53 0.3(6) . . . . ? C33 C43 C53 C63 -1.3(6) . . . . ? C43 C53 C63 C13 0.3(5) . . . . ? C43 C53 C63 C103 -179.7(3) . . . . ? C23 C13 C63 C53 1.7(5) . . . . ? N21 C13 C63 C53 175.2(3) . . . . ? C23 C13 C63 C103 -178.3(3) . . . . ? N21 C13 C63 C103 -4.8(5) . . . . ? C33 C23 C73 C83 66.7(4) . . . . ? C13 C23 C73 C83 -114.0(4) . . . . ? C33 C23 C73 C93 -56.5(4) . . . . ? C13 C23 C73 C93 122.8(4) . . . . ? C53 C63 C103 C123 65.7(4) . . . . ? C13 C63 C103 C123 -114.3(4) . . . . ? C53 C63 C103 C113 -57.7(4) . . . . ? C13 C63 C103 C113 122.3(4) . . . . ? O24 Fe1 O14 C14 150.4(4) . . . . ? N11 Fe1 O14 C14 30.2(4) . . . . ? N21 Fe1 O14 C14 -85.4(4) . . . . ? O24 Fe1 O14 K1 6.98(11) . . . . ? N11 Fe1 O14 K1 -113.15(12) . . . . ? N21 Fe1 O14 K1 131.25(11) . . . . ? O28 K1 O14 C14 -29.4(3) . . . . ? O24 K1 O14 C14 -158.0(3) . . . . ? O18 K1 O14 C14 32.9(3) . . . . ? O28 K1 O14 Fe1 122.91(13) . . . . ? O24 K1 O14 Fe1 -5.74(9) . . . . ? O18 K1 O14 Fe1 -174.81(10) . . . . ? Fe1 O14 C14 C64 -78.2(8) . . . . ? K1 O14 C14 C64 61.8(8) . . . . ? Fe1 O14 C14 C24 101.4(7) . . . . ? K1 O14 C14 C24 -118.6(7) . . . . ? Fe1 O14 C14 K2 -160.88(19) . . . . ? K1 O14 C14 K2 -20.9(3) . . . . ? O19 K2 C14 O14 -117.6(3) . . . . ? O18 K2 C14 O14 1.7(3) . . . . ? C54' K2 C14 O14 162.5(7) . . . . ? C54 K2 C14 O14 142.2(4) . . . . ? C64' K2 C14 O14 130.0(10) . . . . ? C44 K2 C14 O14 176.3(4) . . . . ? C37 K2 C14 O14 130.0(3) . . . . ? C44' K2 C14 O14 -163.5(6) . . . . ? C47 K2 C14 O14 129.7(3) . . . . ? C27 K2 C14 O14 75.9(4) . . . . ? C57 K2 C14 O14 108.0(3) . . . . ? C64 K2 C14 O14 111.3(6) . . . . ? C34 K2 C14 O14 -152.0(4) . . . . ? C67 K2 C14 O14 82.3(3) . . . . ? C17 K2 C14 O14 65.3(3) . . . . ? C24 K2 C14 O14 -124.5(5) . . . . ? C34' K2 C14 O14 -133.7(6) . . . . ? O19 K2 C14 C64 131.1(5) . . . . ? O18 K2 C14 C64 -109.6(5) . . . . ? C54' K2 C14 C64 51.2(7) . . . . ? C54 K2 C14 C64 30.9(5) . . . . ? C64' K2 C14 C64 18.7(11) . . . . ? C44 K2 C14 C64 65.0(5) . . . . ? C37 K2 C14 C64 18.8(5) . . . . ? C44' K2 C14 C64 85.2(7) . . . . ? C47 K2 C14 C64 18.4(5) . . . . ? C27 K2 C14 C64 -35.3(5) . . . . ? C57 K2 C14 C64 -3.2(5) . . . . ? C34 K2 C14 C64 96.7(5) . . . . ? C67 K2 C14 C64 -29.0(5) . . . . ? C17 K2 C14 C64 -45.9(5) . . . . ? C24 K2 C14 C64 124.3(6) . . . . ? C34' K2 C14 C64 115.0(6) . . . . ? O19 K2 C14 C24 6.9(4) . . . . ? O18 K2 C14 C24 126.1(4) . . . . ? C54' K2 C14 C24 -73.0(6) . . . . ? C54 K2 C14 C24 -93.4(4) . . . . ? C64' K2 C14 C24 -105.6(9) . . . . ? C44 K2 C14 C24 -59.2(4) . . . . ? C37 K2 C14 C24 -105.5(4) . . . . ? C44' K2 C14 C24 -39.1(6) . . . . ? C47 K2 C14 C24 -105.9(4) . . . . ? C27 K2 C14 C24 -159.6(4) . . . . ? C57 K2 C14 C24 -127.5(4) . . . . ? C64 K2 C14 C24 -124.3(6) . . . . ? C34 K2 C14 C24 -27.5(4) . . . . ? C67 K2 C14 C24 -153.3(4) . . . . ? C17 K2 C14 C24 -170.2(4) . . . . ? C34' K2 C14 C24 -9.3(5) . . . . ? O14 C14 C24 C34 176.0(7) . . . . ? C64 C14 C24 C34 -4.4(15) . . . . ? K2 C14 C24 C34 58.6(10) . . . . ? O14 C14 C24 K2 117.4(5) . . . . ? C64 C14 C24 K2 -63.0(8) . . . . ? O19 K2 C24 C34 57.5(5) . . . . ? O18 K2 C24 C34 174.5(5) . . . . ? C54' K2 C24 C34 -47.5(8) . . . . ? C54 K2 C24 C34 -64.5(6) . . . . ? C64' K2 C24 C34 -88.5(8) . . . . ? C44 K2 C24 C34 -29.8(5) . . . . ? C37 K2 C24 C34 -14.9(6) . . . . ? C44' K2 C24 C34 -8.0(9) . . . . ? C47 K2 C24 C34 -37.7(6) . . . . ? C27 K2 C24 C34 -40.8(12) . . . . ? C57 K2 C24 C34 -66.9(5) . . . . ? C64 K2 C24 C34 -98.6(6) . . . . ? C67 K2 C24 C34 -94.7(5) . . . . ? C17 K2 C24 C34 -111.9(5) . . . . ? C14 K2 C24 C34 -128.9(7) . . . . ? C34' K2 C24 C34 31.5(11) . . . . ? O19 K2 C24 C14 -173.6(4) . . . . ? O18 K2 C24 C14 -56.6(4) . . . . ? C54' K2 C24 C14 81.4(6) . . . . ? C54 K2 C24 C14 64.4(4) . . . . ? C64' K2 C24 C14 40.4(6) . . . . ? C44 K2 C24 C14 99.1(5) . . . . ? C37 K2 C24 C14 114.0(3) . . . . ? C44' K2 C24 C14 120.9(8) . . . . ? C47 K2 C24 C14 91.2(4) . . . . ? C27 K2 C24 C14 88.1(9) . . . . ? C57 K2 C24 C14 62.0(4) . . . . ? C64 K2 C24 C14 30.3(3) . . . . ? C34 K2 C24 C14 128.9(7) . . . . ? C67 K2 C24 C14 34.2(5) . . . . ? C17 K2 C24 C14 17.0(6) . . . . ? C34' K2 C24 C14 160.4(12) . . . . ? C14 C24 C34 C44 3.3(16) . . . . ? K2 C24 C34 C44 64.6(9) . . . . ? C14 C24 C34 K2 -61.2(9) . . . . ? O19 K2 C34 C44 114.8(6) . . . . ? O18 K2 C34 C44 -132.2(5) . . . . ? C54' K2 C34 C44 -21.6(6) . . . . ? C54 K2 C34 C44 -32.2(5) . . . . ? C64' K2 C34 C44 -61.7(6) . . . . ? C37 K2 C34 C44 45.0(6) . . . . ? C44' K2 C34 C44 31(2) . . . . ? C47 K2 C34 C44 24.0(6) . . . . ? C27 K2 C34 C44 43.6(7) . . . . ? C57 K2 C34 C44 -2.0(6) . . . . ? C64 K2 C34 C44 -66.0(5) . . . . ? C67 K2 C34 C44 -19.5(6) . . . . ? C17 K2 C34 C44 -8.4(8) . . . . ? C14 K2 C34 C44 -97.8(6) . . . . ? C24 K2 C34 C44 -125.3(8) . . . . ? C34' K2 C34 C44 -177(2) . . . . ? O19 K2 C34 C24 -119.9(5) . . . . ? O18 K2 C34 C24 -6.8(6) . . . . ? C54' K2 C34 C24 103.7(9) . . . . ? C54 K2 C34 C24 93.2(6) . . . . ? C64' K2 C34 C24 63.7(6) . . . . ? C44 K2 C34 C24 125.3(8) . . . . ? C37 K2 C34 C24 170.4(4) . . . . ? C44' K2 C34 C24 157(3) . . . . ? C47 K2 C34 C24 149.3(5) . . . . ? C27 K2 C34 C24 169.0(4) . . . . ? C57 K2 C34 C24 123.4(5) . . . . ? C64 K2 C34 C24 59.4(5) . . . . ? C67 K2 C34 C24 105.8(5) . . . . ? C17 K2 C34 C24 116.9(5) . . . . ? C14 K2 C34 C24 27.5(4) . . . . ? C34' K2 C34 C24 -51.7(16) . . . . ? C24 C34 C44 C54 -2.6(15) . . . . ? K2 C34 C44 C54 69.3(7) . . . . ? C24 C34 C44 K2 -72.0(10) . . . . ? O19 K2 C44 C34 -62.1(6) . . . . ? O18 K2 C44 C34 68.4(7) . . . . ? C54' K2 C44 C34 114(2) . . . . ? C54 K2 C44 C34 122.5(7) . . . . ? C64' K2 C44 C34 89.5(7) . . . . ? C37 K2 C44 C34 -142.7(5) . . . . ? C44' K2 C44 C34 -22.5(11) . . . . ? C47 K2 C44 C34 -157.2(6) . . . . ? C27 K2 C44 C34 -153.0(4) . . . . ? C57 K2 C44 C34 178.1(6) . . . . ? C64 K2 C44 C34 91.6(5) . . . . ? C67 K2 C44 C34 164.4(5) . . . . ? C17 K2 C44 C34 175.1(5) . . . . ? C14 K2 C44 C34 59.8(5) . . . . ? C24 K2 C44 C34 29.1(4) . . . . ? C34' K2 C44 C34 1.0(7) . . . . ? O19 K2 C44 C54 175.4(5) . . . . ? O18 K2 C44 C54 -54.1(7) . . . . ? C54' K2 C44 C54 -8.8(18) . . . . ? C64' K2 C44 C54 -33.0(6) . . . . ? C37 K2 C44 C54 94.8(5) . . . . ? C44' K2 C44 C54 -145.0(14) . . . . ? C47 K2 C44 C54 80.3(5) . . . . ? C27 K2 C44 C54 84.5(5) . . . . ? C57 K2 C44 C54 55.6(5) . . . . ? C64 K2 C44 C54 -30.9(4) . . . . ? C34 K2 C44 C54 -122.5(7) . . . . ? C67 K2 C44 C54 41.9(5) . . . . ? C17 K2 C44 C54 52.6(5) . . . . ? C14 K2 C44 C54 -62.7(4) . . . . ? C24 K2 C44 C54 -93.4(5) . . . . ? C34' K2 C44 C54 -121.5(7) . . . . ? C34 C44 C54 C64 3.1(15) . . . . ? K2 C44 C54 C64 78.0(10) . . . . ? C34 C44 C54 K2 -74.9(8) . . . . ? O19 K2 C54 C44 -5.0(5) . . . . ? O18 K2 C54 C44 142.7(4) . . . . ? C54' K2 C54 C44 7.4(15) . . . . ? C64' K2 C54 C44 108.1(12) . . . . ? C37 K2 C54 C44 -93.0(5) . . . . ? C44' K2 C54 C44 14.0(6) . . . . ? C47 K2 C54 C44 -96.9(5) . . . . ? C27 K2 C54 C44 -114.1(5) . . . . ? C57 K2 C54 C44 -120.3(5) . . . . ? C64 K2 C54 C44 122.7(7) . . . . ? C34 K2 C54 C44 30.1(4) . . . . ? C67 K2 C54 C44 -140.2(5) . . . . ? C17 K2 C54 C44 -138.5(5) . . . . ? C14 K2 C54 C44 93.4(5) . . . . ? C24 K2 C54 C44 61.8(5) . . . . ? C34' K2 C54 C44 38.8(5) . . . . ? O19 K2 C54 C64 -127.7(5) . . . . ? O18 K2 C54 C64 19.9(6) . . . . ? C54' K2 C54 C64 -115.3(16) . . . . ? C64' K2 C54 C64 -14.7(12) . . . . ? C44 K2 C54 C64 -122.7(7) . . . . ? C37 K2 C54 C64 144.3(5) . . . . ? C44' K2 C54 C64 -108.8(7) . . . . ? C47 K2 C54 C64 140.3(5) . . . . ? C27 K2 C54 C64 123.1(5) . . . . ? C57 K2 C54 C64 116.9(5) . . . . ? C34 K2 C54 C64 -92.6(5) . . . . ? C67 K2 C54 C64 97.1(5) . . . . ? C17 K2 C54 C64 98.8(5) . . . . ? C14 K2 C54 C64 -29.3(4) . . . . ? C24 K2 C54 C64 -60.9(5) . . . . ? C34' K2 C54 C64 -84.0(6) . . . . ? C44 C54 C64 C14 -4.3(18) . . . . ? K2 C54 C64 C14 70.6(11) . . . . ? C44 C54 C64 K2 -74.9(8) . . . . ? O14 C14 C64 C54 -175.5(9) . . . . ? C24 C14 C64 C54 4.8(17) . . . . ? K2 C14 C64 C54 -62.6(11) . . . . ? O14 C14 C64 K2 -112.9(4) . . . . ? C24 C14 C64 K2 67.5(8) . . . . ? O19 K2 C64 C54 64.6(5) . . . . ? O18 K2 C64 C54 -163.1(5) . . . . ? C54' K2 C64 C54 23.4(7) . . . . ? C64' K2 C64 C54 41(2) . . . . ? C44 K2 C64 C54 31.4(5) . . . . ? C37 K2 C64 C54 -43.9(6) . . . . ? C44' K2 C64 C54 49.3(6) . . . . ? C47 K2 C64 C54 -40.2(5) . . . . ? C27 K2 C64 C54 -75.4(6) . . . . ? C57 K2 C64 C54 -58.7(5) . . . . ? C34 K2 C64 C54 63.7(5) . . . . ? C67 K2 C64 C54 -82.4(5) . . . . ? C17 K2 C64 C54 -91.6(5) . . . . ? C14 K2 C64 C54 124.4(8) . . . . ? C24 K2 C64 C54 94.7(6) . . . . ? C34' K2 C64 C54 77.5(6) . . . . ? O19 K2 C64 C14 -59.8(5) . . . . ? O18 K2 C64 C14 72.5(5) . . . . ? C54' K2 C64 C14 -101.0(8) . . . . ? C54 K2 C64 C14 -124.4(8) . . . . ? C64' K2 C64 C14 -83(2) . . . . ? C44 K2 C64 C14 -93.0(6) . . . . ? C37 K2 C64 C14 -168.3(3) . . . . ? C44' K2 C64 C14 -75.0(6) . . . . ? C47 K2 C64 C14 -164.6(4) . . . . ? C27 K2 C64 C14 160.3(3) . . . . ? C57 K2 C64 C14 176.9(5) . . . . ? C34 K2 C64 C14 -60.7(4) . . . . ? C67 K2 C64 C14 153.2(4) . . . . ? C17 K2 C64 C14 144.0(4) . . . . ? C24 K2 C64 C14 -29.7(3) . . . . ? C34' K2 C64 C14 -46.9(5) . . . . ? O19 K2 C24' C34' 42.0(11) . . . . ? O18 K2 C24' C34' 158.5(11) . . . . ? C54' K2 C24' C34' -60.8(11) . . . . ? C54 K2 C24' C34' -76.7(11) . . . . ? C64' K2 C24' C34' -96.4(12) . . . . ? C44 K2 C24' C34' -45.2(10) . . . . ? C37 K2 C24' C34' -26.0(15) . . . . ? C44' K2 C24' C34' -26.8(11) . . . . ? C47 K2 C24' C34' -53.8(12) . . . . ? C27 K2 C24' C34' -106(9) . . . . ? C57 K2 C24' C34' -85.4(11) . . . . ? C64 K2 C24' C34' -106.6(12) . . . . ? C34 K2 C24' C34' -22.1(10) . . . . ? C67 K2 C24' C34' -116.6(10) . . . . ? C17 K2 C24' C34' -142.7(9) . . . . ? C14 K2 C24' C34' -126.8(15) . . . . ? C24 K2 C24' C34' -46(2) . . . . ? K2 C24' C34' C44' 54(2) . . . . ? O19 K2 C34' C44' 94.7(12) . . . . ? O18 K2 C34' C44' -154.4(11) . . . . ? C54' K2 C34' C44' -32.4(10) . . . . ? C54 K2 C34' C44' -43.2(11) . . . . ? C64' K2 C34' C44' -68.3(11) . . . . ? C44 K2 C34' C44' -15.9(9) . . . . ? C37 K2 C34' C44' 35.3(13) . . . . ? C47 K2 C34' C44' 9.1(13) . . . . ? C27 K2 C34' C44' 45.7(17) . . . . ? C57 K2 C34' C44' -19.4(13) . . . . ? C64 K2 C34' C44' -74.3(12) . . . . ? C34 K2 C34' C44' -13.9(15) . . . . ? C67 K2 C34' C44' -41.5(13) . . . . ? C17 K2 C34' C44' -33.6(18) . . . . ? C14 K2 C34' C44' -101.0(13) . . . . ? C24 K2 C34' C44' -112.7(18) . . . . ? O19 K2 C34' C24' -135.3(11) . . . . ? O18 K2 C34' C24' -24.5(12) . . . . ? C54' K2 C34' C24' 97.6(12) . . . . ? C54 K2 C34' C24' 86.7(11) . . . . ? C64' K2 C34' C24' 61.6(10) . . . . ? C44 K2 C34' C24' 114.0(12) . . . . ? C37 K2 C34' C24' 165.2(9) . . . . ? C44' K2 C34' C24' 129.9(18) . . . . ? C47 K2 C34' C24' 139.0(10) . . . . ? C27 K2 C34' C24' 175.7(8) . . . . ? C57 K2 C34' C24' 110.6(10) . . . . ? C64 K2 C34' C24' 55.6(10) . . . . ? C34 K2 C34' C24' 116(2) . . . . ? C67 K2 C34' C24' 88.4(11) . . . . ? C17 K2 C34' C24' 96.3(14) . . . . ? C14 K2 C34' C24' 29.0(9) . . . . ? C24 K2 C34' C24' 17.3(10) . . . . ? C24' C34' C44' C54' 9(4) . . . . ? K2 C34' C44' C54' 71(2) . . . . ? C24' C34' C44' K2 -61(3) . . . . ? O19 K2 C44' C34' -78.6(12) . . . . ? O18 K2 C44' C34' 35.0(15) . . . . ? C54' K2 C44' C34' 123.1(15) . . . . ? C54 K2 C44' C34' 119.4(12) . . . . ? C64' K2 C44' C34' 90.2(11) . . . . ? C44 K2 C44' C34' 142.5(19) . . . . ? C37 K2 C44' C34' -152.7(10) . . . . ? C47 K2 C44' C34' -172.0(11) . . . . ? C27 K2 C44' C34' -155.6(9) . . . . ? C57 K2 C44' C34' 163.5(11) . . . . ? C64 K2 C44' C34' 88.7(11) . . . . ? C34 K2 C44' C34' 14.9(18) . . . . ? C67 K2 C44' C34' 150.3(10) . . . . ? C17 K2 C44' C34' 165.7(9) . . . . ? C14 K2 C44' C34' 57.8(10) . . . . ? C24 K2 C44' C34' 31.3(9) . . . . ? O19 K2 C44' C54' 158.3(10) . . . . ? O18 K2 C44' C54' -88.1(11) . . . . ? C54 K2 C44' C54' -3.7(8) . . . . ? C64' K2 C44' C54' -32.9(8) . . . . ? C44 K2 C44' C54' 19.4(10) . . . . ? C37 K2 C44' C54' 84.2(9) . . . . ? C47 K2 C44' C54' 64.9(9) . . . . ? C27 K2 C44' C54' 81.3(10) . . . . ? C57 K2 C44' C54' 40.4(9) . . . . ? C64 K2 C44' C54' -34.4(8) . . . . ? C34 K2 C44' C54' -108(2) . . . . ? C67 K2 C44' C54' 27.2(10) . . . . ? C17 K2 C44' C54' 42.6(11) . . . . ? C14 K2 C44' C54' -65.3(9) . . . . ? C24 K2 C44' C54' -91.8(10) . . . . ? C34' K2 C44' C54' -123.1(15) . . . . ? C34' C44' C54' C64' -9(4) . . . . ? K2 C44' C54' C64' 72(2) . . . . ? C34' C44' C54' K2 -81(3) . . . . ? O19 K2 C54' C44' -21.3(9) . . . . ? O18 K2 C54' C44' 117.4(9) . . . . ? C54 K2 C54' C44' 170(2) . . . . ? C64' K2 C54' C44' 120.9(14) . . . . ? C44 K2 C54' C44' -25.5(16) . . . . ? C37 K2 C54' C44' -105.6(9) . . . . ? C47 K2 C54' C44' -115.6(9) . . . . ? C27 K2 C54' C44' -122.1(9) . . . . ? C57 K2 C54' C44' -140.0(9) . . . . ? C64 K2 C54' C44' 126.1(12) . . . . ? C34 K2 C54' C44' 21.5(7) . . . . ? C67 K2 C54' C44' -156.9(9) . . . . ? C17 K2 C54' C44' -151.4(8) . . . . ? C14 K2 C54' C44' 91.1(10) . . . . ? C24 K2 C54' C44' 56.6(9) . . . . ? C34' K2 C54' C44' 29.0(8) . . . . ? O19 K2 C54' C64' -142.2(9) . . . . ? O18 K2 C54' C64' -3.5(13) . . . . ? C54 K2 C54' C64' 49.4(13) . . . . ? C44 K2 C54' C64' -146(3) . . . . ? C37 K2 C54' C64' 133.5(9) . . . . ? C44' K2 C54' C64' -120.9(14) . . . . ? C47 K2 C54' C64' 123.5(10) . . . . ? C27 K2 C54' C64' 117.0(8) . . . . ? C57 K2 C54' C64' 99.1(10) . . . . ? C64 K2 C54' C64' 5.2(8) . . . . ? C34 K2 C54' C64' -99.4(11) . . . . ? C67 K2 C54' C64' 82.2(9) . . . . ? C17 K2 C54' C64' 87.7(9) . . . . ? C14 K2 C54' C64' -29.8(7) . . . . ? C24 K2 C54' C64' -64.3(8) . . . . ? C34' K2 C54' C64' -91.9(10) . . . . ? C44' C54' C64' K2 -74(2) . . . . ? O19 K2 C64' C54' 43.9(10) . . . . ? O18 K2 C64' C54' 177.3(10) . . . . ? C54 K2 C64' C54' -32.4(9) . . . . ? C44 K2 C64' C54' 10.9(9) . . . . ? C37 K2 C64' C54' -57.3(11) . . . . ? C44' K2 C64' C54' 31.5(9) . . . . ? C47 K2 C64' C54' -57.6(10) . . . . ? C27 K2 C64' C54' -87.2(11) . . . . ? C57 K2 C64' C54' -78.1(10) . . . . ? C64 K2 C64' C54' -158(3) . . . . ? C34 K2 C64' C54' 47.8(9) . . . . ? C67 K2 C64' C54' -101.0(10) . . . . ? C17 K2 C64' C54' -107.7(10) . . . . ? C14 K2 C64' C54' 122.6(14) . . . . ? C24 K2 C64' C54' 83.7(11) . . . . ? C34' K2 C64' C54' 62.4(10) . . . . ? O14 Fe1 O24 C74 149.5(3) . . . . ? N11 Fe1 O24 C74 -78.1(3) . . . . ? N21 Fe1 O24 C74 30.1(3) . . . . ? O14 Fe1 O24 K1 -6.95(11) . . . . ? N11 Fe1 O24 K1 125.51(10) . . . . ? N21 Fe1 O24 K1 -126.28(10) . . . . ? O28 K1 O24 C74 64.3(3) . . . . ? O14 K1 O24 C74 -149.8(3) . . . . ? O18 K1 O24 C74 -101.0(4) . . . . ? O28 K1 O24 Fe1 -140.27(9) . . . . ? O14 K1 O24 Fe1 5.60(9) . . . . ? O18 K1 O24 Fe1 54.4(3) . . . . ? Fe1 O24 C74 C124 -152.6(3) . . . . ? K1 O24 C74 C124 -3.0(5) . . . . ? Fe1 O24 C74 C84 26.0(5) . . . . ? K1 O24 C74 C84 175.6(2) . . . . ? O24 C74 C84 C94 -176.0(3) . . . . ? C124 C74 C84 C94 2.7(5) . . . . ? C74 C84 C94 C104 -0.6(6) . . . . ? C84 C94 C104 C114 -1.2(6) . . . . ? C94 C104 C114 C124 0.8(6) . . . . ? C104 C114 C124 C74 1.5(6) . . . . ? O24 C74 C124 C114 175.5(3) . . . . ? C84 C74 C124 C114 -3.2(5) . . . . ? O28 Fe2 N15 C25 86.9(2) . . . . ? O18 Fe2 N15 C25 -158.4(2) . . . . ? N25 Fe2 N15 C25 -34.6(2) . . . . ? O28 Fe2 N15 C16 -92.4(2) . . . . ? O18 Fe2 N15 C16 22.3(3) . . . . ? N25 Fe2 N15 C16 146.1(2) . . . . ? O28 Fe2 N25 C45 -91.4(3) . . . . ? O18 Fe2 N25 C45 167.3(2) . . . . ? N15 Fe2 N25 C45 29.8(3) . . . . ? O28 Fe2 N25 C17 84.3(2) . . . . ? O18 Fe2 N25 C17 -17.0(3) . . . . ? N15 Fe2 N25 C17 -154.5(2) . . . . ? C16 N15 C25 C35 -159.3(3) . . . . ? Fe2 N15 C25 C35 21.5(4) . . . . ? C16 N15 C25 C15 25.5(5) . . . . ? Fe2 N15 C25 C15 -153.8(3) . . . . ? C65 C15 C25 N15 -7.5(5) . . . . ? C75 C15 C25 N15 109.2(4) . . . . ? C85 C15 C25 N15 -131.5(3) . . . . ? C65 C15 C25 C35 176.9(3) . . . . ? C75 C15 C25 C35 -66.4(4) . . . . ? C85 C15 C25 C35 52.8(4) . . . . ? N15 C25 C35 C45 9.9(6) . . . . ? C15 C25 C35 C45 -174.3(3) . . . . ? C17 N25 C45 C35 173.4(3) . . . . ? Fe2 N25 C45 C35 -11.3(4) . . . . ? C17 N25 C45 C55 -9.9(5) . . . . ? Fe2 N25 C45 C55 165.4(3) . . . . ? C25 C35 C45 N25 -15.9(6) . . . . ? C25 C35 C45 C55 167.0(4) . . . . ? N25 C45 C55 C105 -109.8(4) . . . . ? C35 C45 C55 C105 67.2(4) . . . . ? N25 C45 C55 C115 10.7(5) . . . . ? C35 C45 C55 C115 -172.3(3) . . . . ? N25 C45 C55 C95 131.4(4) . . . . ? C35 C45 C55 C95 -51.6(4) . . . . ? C25 N15 C16 C66 68.9(4) . . . . ? Fe2 N15 C16 C66 -111.8(3) . . . . ? C25 N15 C16 C26 -118.7(4) . . . . ? Fe2 N15 C16 C26 60.6(4) . . . . ? C66 C16 C26 C36 0.8(5) . . . . ? N15 C16 C26 C36 -171.7(3) . . . . ? C66 C16 C26 C76 -178.3(3) . . . . ? N15 C16 C26 C76 9.2(5) . . . . ? C16 C26 C36 C46 1.3(5) . . . . ? C76 C26 C36 C46 -179.7(3) . . . . ? C26 C36 C46 C56 -2.8(6) . . . . ? C36 C46 C56 C66 2.4(6) . . . . ? C46 C56 C66 C16 -0.4(5) . . . . ? C46 C56 C66 C106 178.8(3) . . . . ? C26 C16 C66 C56 -1.1(5) . . . . ? N15 C16 C66 C56 171.3(3) . . . . ? C26 C16 C66 C106 179.7(3) . . . . ? N15 C16 C66 C106 -7.9(5) . . . . ? C36 C26 C76 C86 59.1(4) . . . . ? C16 C26 C76 C86 -121.9(3) . . . . ? C36 C26 C76 C96 -64.4(4) . . . . ? C16 C26 C76 C96 114.6(4) . . . . ? C56 C66 C106 C126 53.2(4) . . . . ? C16 C66 C106 C126 -127.7(4) . . . . ? C56 C66 C106 C116 -69.3(4) . . . . ? C16 C66 C106 C116 109.9(4) . . . . ? C45 N25 C17 C67 96.0(4) . . . . ? Fe2 N25 C17 C67 -79.5(3) . . . . ? C45 N25 C17 C27 -88.1(4) . . . . ? Fe2 N25 C17 C27 96.5(3) . . . . ? C45 N25 C17 K2 -172.8(2) . . . . ? Fe2 N25 C17 K2 11.7(3) . . . . ? O19 K2 C17 C67 -135.5(2) . . . . ? O18 K2 C17 C67 114.4(2) . . . . ? C54' K2 C17 C67 -13.3(4) . . . . ? C54 K2 C17 C67 -4.1(3) . . . . ? C64' K2 C17 C67 16.7(4) . . . . ? C44 K2 C17 C67 -25.7(3) . . . . ? C37 K2 C17 C67 -96.4(2) . . . . ? C44' K2 C17 C67 -33.4(6) . . . . ? C47 K2 C17 C67 -62.8(2) . . . . ? C27 K2 C17 C67 -127.7(3) . . . . ? C57 K2 C17 C67 -30.2(2) . . . . ? C64 K2 C17 C67 23.0(3) . . . . ? C34 K2 C17 C67 -21.3(4) . . . . ? C14 K2 C17 C67 41.5(2) . . . . ? C24 K2 C17 C67 32.6(4) . . . . ? C34' K2 C17 C67 -12.4(10) . . . . ? O19 K2 C17 C27 -7.8(2) . . . . ? O18 K2 C17 C27 -117.8(2) . . . . ? C54' K2 C17 C27 114.4(4) . . . . ? C54 K2 C17 C27 123.6(3) . . . . ? C64' K2 C17 C27 144.4(4) . . . . ? C44 K2 C17 C27 102.1(3) . . . . ? C37 K2 C17 C27 31.3(2) . . . . ? C44' K2 C17 C27 94.3(6) . . . . ? C47 K2 C17 C27 64.9(2) . . . . ? C57 K2 C17 C27 97.5(2) . . . . ? C64 K2 C17 C27 150.8(3) . . . . ? C34 K2 C17 C27 106.5(4) . . . . ? C67 K2 C17 C27 127.7(3) . . . . ? C14 K2 C17 C27 169.18(19) . . . . ? C24 K2 C17 C27 160.3(3) . . . . ? C34' K2 C17 C27 115.4(10) . . . . ? O19 K2 C17 N25 106.9(2) . . . . ? O18 K2 C17 N25 -3.1(2) . . . . ? C54' K2 C17 N25 -130.9(4) . . . . ? C54 K2 C17 N25 -121.7(3) . . . . ? C64' K2 C17 N25 -100.9(4) . . . . ? C44 K2 C17 N25 -143.2(3) . . . . ? C37 K2 C17 N25 146.0(3) . . . . ? C44' K2 C17 N25 -151.0(6) . . . . ? C47 K2 C17 N25 179.6(3) . . . . ? C27 K2 C17 N25 114.7(3) . . . . ? C57 K2 C17 N25 -147.8(3) . . . . ? C64 K2 C17 N25 -94.6(3) . . . . ? C34 K2 C17 N25 -138.9(4) . . . . ? C67 K2 C17 N25 -117.6(3) . . . . ? C14 K2 C17 N25 -76.1(3) . . . . ? C24 K2 C17 N25 -85.0(4) . . . . ? C34' K2 C17 N25 -129.9(10) . . . . ? C67 C17 C27 C37 -4.4(5) . . . . ? N25 C17 C27 C37 179.7(3) . . . . ? K2 C17 C27 C37 -67.6(3) . . . . ? C67 C17 C27 C77 176.6(3) . . . . ? N25 C17 C27 C77 0.6(5) . . . . ? K2 C17 C27 C77 113.4(3) . . . . ? C67 C17 C27 K2 63.2(3) . . . . ? N25 C17 C27 K2 -112.8(3) . . . . ? O19 K2 C27 C37 -64.3(2) . . . . ? O18 K2 C27 C37 179.4(2) . . . . ? C54' K2 C27 C37 39.5(6) . . . . ? C54 K2 C27 C37 55.0(3) . . . . ? C64' K2 C27 C37 74.4(5) . . . . ? C44 K2 C27 C37 24.2(4) . . . . ? C44' K2 C27 C37 6.4(7) . . . . ? C47 K2 C27 C37 30.1(2) . . . . ? C57 K2 C27 C37 62.6(2) . . . . ? C64 K2 C27 C37 84.3(3) . . . . ? C34 K2 C27 C37 2.7(4) . . . . ? C67 K2 C27 C37 94.6(3) . . . . ? C17 K2 C27 C37 122.6(3) . . . . ? C14 K2 C27 C37 103.2(3) . . . . ? C24 K2 C27 C37 33.7(10) . . . . ? C34' K2 C27 C37 -18.3(10) . . . . ? O19 K2 C27 C17 173.1(2) . . . . ? O18 K2 C27 C17 56.8(2) . . . . ? C54' K2 C27 C17 -83.1(5) . . . . ? C54 K2 C27 C17 -67.7(3) . . . . ? C64' K2 C27 C17 -48.2(5) . . . . ? C44 K2 C27 C17 -98.5(3) . . . . ? C37 K2 C27 C17 -122.6(3) . . . . ? C44' K2 C27 C17 -116.2(6) . . . . ? C47 K2 C27 C17 -92.5(2) . . . . ? C57 K2 C27 C17 -60.0(2) . . . . ? C64 K2 C27 C17 -38.3(3) . . . . ? C34 K2 C27 C17 -119.9(4) . . . . ? C67 K2 C27 C17 -28.04(18) . . . . ? C14 K2 C27 C17 -19.5(3) . . . . ? C24 K2 C27 C17 -89.0(9) . . . . ? C34' K2 C27 C17 -140.9(9) . . . . ? O19 K2 C27 C77 50.9(2) . . . . ? O18 K2 C27 C77 -65.4(2) . . . . ? C54' K2 C27 C77 154.7(5) . . . . ? C54 K2 C27 C77 170.2(3) . . . . ? C64' K2 C27 C77 -170.4(5) . . . . ? C44 K2 C27 C77 139.4(3) . . . . ? C37 K2 C27 C77 115.2(4) . . . . ? C44' K2 C27 C77 121.6(7) . . . . ? C47 K2 C27 C77 145.4(3) . . . . ? C57 K2 C27 C77 177.9(3) . . . . ? C64 K2 C27 C77 -160.5(3) . . . . ? C34 K2 C27 C77 117.9(4) . . . . ? C67 K2 C27 C77 -150.2(3) . . . . ? C17 K2 C27 C77 -122.2(3) . . . . ? C14 K2 C27 C77 -141.6(2) . . . . ? C24 K2 C27 C77 148.9(9) . . . . ? C34' K2 C27 C77 96.9(9) . . . . ? C17 C27 C37 C47 1.9(6) . . . . ? C77 C27 C37 C47 -179.0(4) . . . . ? K2 C27 C37 C47 -70.6(4) . . . . ? C17 C27 C37 K2 72.5(3) . . . . ? C77 C27 C37 K2 -108.4(3) . . . . ? O19 K2 C37 C47 -120.6(2) . . . . ? O18 K2 C37 C47 124.2(2) . . . . ? C54' K2 C37 C47 -23.9(5) . . . . ? C54 K2 C37 C47 -9.3(3) . . . . ? C64' K2 C37 C47 -0.7(5) . . . . ? C44 K2 C37 C47 -36.0(3) . . . . ? C44' K2 C37 C47 -50.6(5) . . . . ? C27 K2 C37 C47 124.8(4) . . . . ? C57 K2 C37 C47 30.2(2) . . . . ? C64 K2 C37 C47 8.6(4) . . . . ? C34 K2 C37 C47 -53.5(3) . . . . ? C67 K2 C37 C47 62.3(2) . . . . ? C17 K2 C37 C47 94.0(3) . . . . ? C14 K2 C37 C47 -0.7(3) . . . . ? C24 K2 C37 C47 -46.4(4) . . . . ? C34' K2 C37 C47 -64.7(5) . . . . ? O19 K2 C37 C27 114.5(2) . . . . ? O18 K2 C37 C27 -0.6(2) . . . . ? C54' K2 C37 C27 -148.7(5) . . . . ? C54 K2 C37 C27 -134.1(3) . . . . ? C64' K2 C37 C27 -125.5(5) . . . . ? C44 K2 C37 C27 -160.8(3) . . . . ? C44' K2 C37 C27 -175.4(5) . . . . ? C47 K2 C37 C27 -124.8(4) . . . . ? C57 K2 C37 C27 -94.6(3) . . . . ? C64 K2 C37 C27 -116.2(3) . . . . ? C34 K2 C37 C27 -178.3(3) . . . . ? C67 K2 C37 C27 -62.5(2) . . . . ? C17 K2 C37 C27 -30.8(2) . . . . ? C14 K2 C37 C27 -125.5(2) . . . . ? C24 K2 C37 C27 -171.2(3) . . . . ? C34' K2 C37 C27 170.5(5) . . . . ? C27 C37 C47 C57 1.6(6) . . . . ? K2 C37 C47 C57 -70.2(4) . . . . ? C27 C37 C47 K2 71.8(4) . . . . ? O19 K2 C47 C57 -177.7(2) . . . . ? O18 K2 C47 C57 58.1(3) . . . . ? C54' K2 C47 C57 -79.0(5) . . . . ? C54 K2 C47 C57 -65.4(3) . . . . ? C64' K2 C47 C57 -57.0(4) . . . . ? C44 K2 C47 C57 -90.9(3) . . . . ? C37 K2 C47 C57 123.6(4) . . . . ? C44' K2 C47 C57 -101.8(4) . . . . ? C27 K2 C47 C57 93.7(3) . . . . ? C64 K2 C47 C57 -49.4(3) . . . . ? C34 K2 C47 C57 -100.4(3) . . . . ? C67 K2 C47 C57 29.0(2) . . . . ? C17 K2 C47 C57 61.0(2) . . . . ? C14 K2 C47 C57 -56.9(3) . . . . ? C24 K2 C47 C57 -85.6(3) . . . . ? C34' K2 C47 C57 -105.4(4) . . . . ? O19 K2 C47 C37 58.7(2) . . . . ? O18 K2 C47 C37 -65.5(2) . . . . ? C54' K2 C47 C37 157.4(5) . . . . ? C54 K2 C47 C37 171.0(3) . . . . ? C64' K2 C47 C37 179.4(4) . . . . ? C44 K2 C47 C37 145.6(3) . . . . ? C44' K2 C47 C37 134.6(4) . . . . ? C27 K2 C47 C37 -29.8(2) . . . . ? C57 K2 C47 C37 -123.6(4) . . . . ? C64 K2 C47 C37 -172.9(3) . . . . ? C34 K2 C47 C37 136.0(3) . . . . ? C67 K2 C47 C37 -94.6(3) . . . . ? C17 K2 C47 C37 -62.5(2) . . . . ? C14 K2 C47 C37 179.6(2) . . . . ? C24 K2 C47 C37 150.8(2) . . . . ? C34' K2 C47 C37 131.1(4) . . . . ? C37 C47 C57 C67 -2.8(6) . . . . ? K2 C47 C57 C67 -70.9(4) . . . . ? C37 C47 C57 K2 68.0(4) . . . . ? O19 K2 C57 C47 2.6(3) . . . . ? O18 K2 C57 C47 -130.3(2) . . . . ? C54' K2 C57 C47 98.2(4) . . . . ? C54 K2 C57 C47 109.3(3) . . . . ? C64' K2 C57 C47 124.2(4) . . . . ? C44 K2 C57 C47 87.4(3) . . . . ? C37 K2 C57 C47 -31.0(2) . . . . ? C44' K2 C57 C47 82.0(4) . . . . ? C27 K2 C57 C47 -63.9(2) . . . . ? C64 K2 C57 C47 131.7(3) . . . . ? C34 K2 C57 C47 88.2(3) . . . . ? C67 K2 C57 C47 -126.1(4) . . . . ? C17 K2 C57 C47 -96.1(3) . . . . ? C14 K2 C57 C47 133.0(2) . . . . ? C24 K2 C57 C47 111.3(3) . . . . ? C34' K2 C57 C47 89.5(4) . . . . ? O19 K2 C57 C67 128.7(2) . . . . ? O18 K2 C57 C67 -4.2(2) . . . . ? C54' K2 C57 C67 -135.7(4) . . . . ? C54 K2 C57 C67 -124.6(3) . . . . ? C64' K2 C57 C67 -109.7(4) . . . . ? C44 K2 C57 C67 -146.5(3) . . . . ? C37 K2 C57 C67 95.1(3) . . . . ? C44' K2 C57 C67 -152.0(4) . . . . ? C47 K2 C57 C67 126.1(4) . . . . ? C27 K2 C57 C67 62.2(2) . . . . ? C64 K2 C57 C67 -102.2(3) . . . . ? C34 K2 C57 C67 -145.7(3) . . . . ? C17 K2 C57 C67 30.0(2) . . . . ? C14 K2 C57 C67 -100.9(2) . . . . ? C24 K2 C57 C67 -122.7(2) . . . . ? C34' K2 C57 C67 -144.5(4) . . . . ? C47 C57 C67 C17 0.4(6) . . . . ? K2 C57 C67 C17 -66.7(3) . . . . ? C47 C57 C67 C107 -177.8(4) . . . . ? K2 C57 C67 C107 115.0(3) . . . . ? C47 C57 C67 K2 67.2(4) . . . . ? C27 C17 C67 C57 3.2(5) . . . . ? N25 C17 C67 C57 179.2(3) . . . . ? K2 C17 C67 C57 63.9(3) . . . . ? C27 C17 C67 C107 -178.6(3) . . . . ? N25 C17 C67 C107 -2.7(5) . . . . ? K2 C17 C67 C107 -117.9(3) . . . . ? C27 C17 C67 K2 -60.7(3) . . . . ? N25 C17 C67 K2 115.3(3) . . . . ? O19 K2 C67 C57 -66.6(3) . . . . ? O18 K2 C67 C57 175.9(2) . . . . ? C54' K2 C67 C57 44.4(4) . . . . ? C54 K2 C67 C57 51.9(3) . . . . ? C64' K2 C67 C57 70.5(4) . . . . ? C44 K2 C67 C57 35.1(3) . . . . ? C37 K2 C67 C57 -62.7(2) . . . . ? C44' K2 C67 C57 33.0(4) . . . . ? C47 K2 C67 C57 -29.4(2) . . . . ? C27 K2 C67 C57 -95.7(3) . . . . ? C64 K2 C67 C57 76.8(3) . . . . ? C34 K2 C67 C57 43.3(3) . . . . ? C17 K2 C67 C57 -124.3(3) . . . . ? C14 K2 C67 C57 88.2(2) . . . . ? C24 K2 C67 C57 74.3(3) . . . . ? C34' K2 C67 C57 50.6(5) . . . . ? O19 K2 C67 C17 57.6(2) . . . . ? O18 K2 C67 C17 -59.8(2) . . . . ? C54' K2 C67 C17 168.6(4) . . . . ? C54 K2 C67 C17 176.2(2) . . . . ? C64' K2 C67 C17 -165.2(4) . . . . ? C44 K2 C67 C17 159.4(2) . . . . ? C37 K2 C67 C17 61.5(2) . . . . ? C44' K2 C67 C17 157.3(4) . . . . ? C47 K2 C67 C17 94.9(2) . . . . ? C27 K2 C67 C17 28.56(19) . . . . ? C57 K2 C67 C17 124.3(3) . . . . ? C64 K2 C67 C17 -158.9(3) . . . . ? C34 K2 C67 C17 167.6(2) . . . . ? C14 K2 C67 C17 -147.54(19) . . . . ? C24 K2 C67 C17 -161.4(2) . . . . ? C34' K2 C67 C17 174.8(4) . . . . ? O19 K2 C67 C107 179.7(2) . . . . ? O18 K2 C67 C107 62.2(2) . . . . ? C54' K2 C67 C107 -69.3(4) . . . . ? C54 K2 C67 C107 -61.8(3) . . . . ? C64' K2 C67 C107 -43.2(4) . . . . ? C44 K2 C67 C107 -78.5(3) . . . . ? C37 K2 C67 C107 -176.4(3) . . . . ? C44' K2 C67 C107 -80.7(4) . . . . ? C47 K2 C67 C107 -143.1(3) . . . . ? C27 K2 C67 C107 150.6(3) . . . . ? C57 K2 C67 C107 -113.7(4) . . . . ? C64 K2 C67 C107 -36.8(3) . . . . ? C34 K2 C67 C107 -70.4(3) . . . . ? C17 K2 C67 C107 122.0(4) . . . . ? C14 K2 C67 C107 -25.5(3) . . . . ? C24 K2 C67 C107 -39.4(3) . . . . ? C34' K2 C67 C107 -63.1(5) . . . . ? C37 C27 C77 C97 -63.0(5) . . . . ? C17 C27 C77 C97 116.1(4) . . . . ? K2 C27 C77 C97 -147.2(3) . . . . ? C37 C27 C77 C87 59.4(5) . . . . ? C17 C27 C77 C87 -121.5(4) . . . . ? K2 C27 C77 C87 -24.8(4) . . . . ? C57 C67 C107 C117 -66.1(4) . . . . ? C17 C67 C107 C117 115.7(4) . . . . ? K2 C67 C107 C117 20.0(4) . . . . ? C57 C67 C107 C127 56.8(5) . . . . ? C17 C67 C107 C127 -121.3(4) . . . . ? K2 C67 C107 C127 142.9(3) . . . . ? O28 Fe2 O18 C18 123.4(3) . . . . ? N15 Fe2 O18 C18 -1.6(3) . . . . ? N25 Fe2 O18 C18 -118.4(3) . . . . ? O28 Fe2 O18 K2 -102.92(13) . . . . ? N15 Fe2 O18 K2 132.04(13) . . . . ? N25 Fe2 O18 K2 15.26(16) . . . . ? O28 Fe2 O18 K1 7.59(9) . . . . ? N15 Fe2 O18 K1 -117.45(12) . . . . ? N25 Fe2 O18 K1 125.77(10) . . . . ? O19 K2 O18 C18 27.5(2) . . . . ? C54' K2 O18 C18 -105.7(6) . . . . ? C54 K2 O18 C18 -119.0(3) . . . . ? C64' K2 O18 C18 -107.4(4) . . . . ? C44 K2 O18 C18 -94.4(4) . . . . ? C37 K2 O18 C18 116.7(2) . . . . ? C44' K2 O18 C18 -70.6(7) . . . . ? C47 K2 O18 C18 140.67(19) . . . . ? C27 K2 O18 C18 116.5(2) . . . . ? C57 K2 O18 C18 162.14(19) . . . . ? C64 K2 O18 C18 -110.6(2) . . . . ? C34 K2 O18 C18 -65.7(3) . . . . ? C67 K2 O18 C18 160.4(2) . . . . ? C17 K2 O18 C18 138.3(2) . . . . ? C14 K2 O18 C18 -87.84(19) . . . . ? C24 K2 O18 C18 -68.5(2) . . . . ? C34' K2 O18 C18 -55.9(4) . . . . ? O19 K2 O18 Fe2 -118.10(13) . . . . ? C54' K2 O18 Fe2 108.6(6) . . . . ? C54 K2 O18 Fe2 95.3(2) . . . . ? C64' K2 O18 Fe2 107.0(3) . . . . ? C44 K2 O18 Fe2 120.0(4) . . . . ? C37 K2 O18 Fe2 -28.90(15) . . . . ? C44' K2 O18 Fe2 143.8(6) . . . . ? C47 K2 O18 Fe2 -4.97(17) . . . . ? C27 K2 O18 Fe2 -29.16(13) . . . . ? C57 K2 O18 Fe2 16.50(15) . . . . ? C64 K2 O18 Fe2 103.78(18) . . . . ? C34 K2 O18 Fe2 148.7(2) . . . . ? C67 K2 O18 Fe2 14.75(12) . . . . ? C17 K2 O18 Fe2 -7.39(11) . . . . ? C14 K2 O18 Fe2 126.51(13) . . . . ? C24 K2 O18 Fe2 145.90(17) . . . . ? C34' K2 O18 Fe2 158.5(4) . . . . ? O19 K2 O18 K1 131.64(10) . . . . ? C54' K2 O18 K1 -1.6(6) . . . . ? C54 K2 O18 K1 -14.9(2) . . . . ? C64' K2 O18 K1 -3.3(3) . . . . ? C44 K2 O18 K1 9.7(4) . . . . ? C37 K2 O18 K1 -139.16(9) . . . . ? C44' K2 O18 K1 33.5(7) . . . . ? C47 K2 O18 K1 -115.24(10) . . . . ? C27 K2 O18 K1 -139.43(9) . . . . ? C57 K2 O18 K1 -93.77(10) . . . . ? C64 K2 O18 K1 -6.49(15) . . . . ? C34 K2 O18 K1 38.4(2) . . . . ? C67 K2 O18 K1 -95.51(9) . . . . ? C17 K2 O18 K1 -117.65(10) . . . . ? C14 K2 O18 K1 16.25(9) . . . . ? C24 K2 O18 K1 35.63(15) . . . . ? C34' K2 O18 K1 48.2(4) . . . . ? O28 K1 O18 C18 -140.8(2) . . . . ? O14 K1 O18 C18 71.8(2) . . . . ? O24 K1 O18 C18 26.8(4) . . . . ? O28 K1 O18 Fe2 -6.42(8) . . . . ? O14 K1 O18 Fe2 -153.85(9) . . . . ? O24 K1 O18 Fe2 161.2(3) . . . . ? O28 K1 O18 K2 120.27(10) . . . . ? O14 K1 O18 K2 -27.16(10) . . . . ? O24 K1 O18 K2 -72.1(3) . . . . ? Fe2 O18 C18 C28 -163.2(2) . . . . ? K2 O18 C18 C28 54.6(3) . . . . ? K1 O18 C18 C28 -48.2(3) . . . . ? Fe2 O18 C18 C68 17.9(5) . . . . ? K2 O18 C18 C68 -124.4(3) . . . . ? K1 O18 C18 C68 132.9(3) . . . . ? O18 C18 C28 C38 -178.4(3) . . . . ? C68 C18 C28 C38 0.6(5) . . . . ? C18 C28 C38 C48 0.1(6) . . . . ? C28 C38 C48 C58 -1.1(7) . . . . ? C38 C48 C58 C68 1.4(7) . . . . ? C48 C58 C68 C18 -0.7(6) . . . . ? O18 C18 C68 C58 178.7(3) . . . . ? C28 C18 C68 C58 -0.3(5) . . . . ? O18 Fe2 O28 C78 -167.9(3) . . . . ? N15 Fe2 O28 C78 -31.2(3) . . . . ? N25 Fe2 O28 C78 77.7(3) . . . . ? O18 Fe2 O28 K1 -8.25(10) . . . . ? N15 Fe2 O28 K1 128.43(10) . . . . ? N25 Fe2 O28 K1 -122.67(11) . . . . ? O14 K1 O28 C78 -117.1(2) . . . . ? O24 K1 O28 C78 -7.8(3) . . . . ? O18 K1 O28 C78 168.2(2) . . . . ? O14 K1 O28 Fe2 81.38(17) . . . . ? O24 K1 O28 Fe2 -169.36(9) . . . . ? O18 K1 O28 Fe2 6.65(8) . . . . ? Fe2 O28 C78 C88 157.2(2) . . . . ? K1 O28 C78 C88 0.2(4) . . . . ? Fe2 O28 C78 C128 -20.8(5) . . . . ? K1 O28 C78 C128 -177.8(2) . . . . ? O28 C78 C88 C98 -178.9(3) . . . . ? C128 C78 C88 C98 -0.7(5) . . . . ? C78 C88 C98 C108 1.7(6) . . . . ? C88 C98 C108 C118 -1.8(5) . . . . ? C98 C108 C118 C128 1.0(5) . . . . ? C108 C118 C128 C78 0.0(5) . . . . ? O28 C78 C128 C118 177.9(3) . . . . ? C88 C78 C128 C118 -0.2(5) . . . . ? O18 K2 O19 C49 156.2(3) . . . . ? C54' K2 O19 C49 -56.9(4) . . . . ? C54 K2 O19 C49 -53.9(3) . . . . ? C64' K2 O19 C49 -75.0(4) . . . . ? C44 K2 O19 C49 -56.1(3) . . . . ? C37 K2 O19 C49 51.0(3) . . . . ? C44' K2 O19 C49 -66.2(4) . . . . ? C47 K2 O19 C49 29.5(3) . . . . ? C27 K2 O19 C49 73.6(3) . . . . ? C57 K2 O19 C49 28.4(3) . . . . ? C64 K2 O19 C49 -78.5(3) . . . . ? C34 K2 O19 C49 -77.8(3) . . . . ? C67 K2 O19 C49 54.1(3) . . . . ? C17 K2 O19 C49 76.8(3) . . . . ? C14 K2 O19 C49 -100.7(3) . . . . ? C24 K2 O19 C49 -98.0(3) . . . . ? C34' K2 O19 C49 -89.6(4) . . . . ? O18 K2 O19 C19 -18.8(8) . . . . ? C54' K2 O19 C19 128.1(9) . . . . ? C54 K2 O19 C19 131.1(8) . . . . ? C64' K2 O19 C19 110.0(9) . . . . ? C44 K2 O19 C19 129.0(8) . . . . ? C37 K2 O19 C19 -123.9(8) . . . . ? C44' K2 O19 C19 118.9(9) . . . . ? C47 K2 O19 C19 -145.5(8) . . . . ? C27 K2 O19 C19 -101.4(8) . . . . ? C57 K2 O19 C19 -146.6(8) . . . . ? C64 K2 O19 C19 106.5(8) . . . . ? C34 K2 O19 C19 107.2(8) . . . . ? C67 K2 O19 C19 -120.9(8) . . . . ? C17 K2 O19 C19 -98.1(8) . . . . ? C14 K2 O19 C19 84.3(8) . . . . ? C24 K2 O19 C19 87.1(8) . . . . ? C34' K2 O19 C19 95.4(9) . . . . ? C49 O19 C19 C29 24.5(18) . . . . ? K2 O19 C19 C29 -160.2(14) . . . . ? O19 C19 C29 C39 -4(3) . . . . ? C19 C29 C39 C49 -16(2) . . . . ? C19 O19 C49 C39 -36.2(7) . . . . ? K2 O19 C49 C39 147.7(3) . . . . ? C29 C39 C49 O19 31.3(14) . . . . ? C119 C69 C79 C89 -0.5(7) . . . . ? C59 C69 C79 C89 178.7(4) . . . . ? C69 C79 C89 C99 1.1(8) . . . . ? C79 C89 C99 C109 -1.9(8) . . . . ? C89 C99 C109 C119 2.0(7) . . . . ? C79 C69 C119 C109 0.7(7) . . . . ? C59 C69 C119 C109 -178.6(4) . . . . ? C99 C109 C119 C69 -1.5(7) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.713 _refine_diff_density_min -0.414 _refine_diff_density_rms 0.070 _database_code_depnum_ccdc_archive 'CCDC 936168'