data_fetpp2meimk222 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common [Fe(TPP)(2-MeIm)]K(222) _chemical_melting_point 'not measured' _chemical_formula_moiety 'C48 H33 Fe N6, C28 H36 K N2 O6, C3 H2.50 Cl0.50' _chemical_formula_sum 'C69 H71.50 Cl0.50 Fe K N8 O6' _chemical_formula_weight 1221.52 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' 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 12.431(3) _cell_length_b 21.078(4) _cell_length_c 23.879(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.74(3) _cell_angle_gamma 90.00 _cell_volume 6225(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9656 _cell_measurement_theta_min 2.45 _cell_measurement_theta_max 31.48 _exptl_crystal_description parallelepiped _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.49 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2572 _exptl_absorpt_coefficient_mu 0.390 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8334 _exptl_absorpt_correction_T_max 0.9310 _exptl_absorpt_process_details 'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 8.33 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 81972 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0384 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 31.62 _reflns_number_total 20698 _reflns_number_gt 15677 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BRUKER APEX2' _computing_cell_refinement 'BRUKER APEX2/SAINT' _computing_data_reduction 'BRUKER SHELXL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3' _computing_publication_material 'SHELXL-97' _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^)+(0.0600P)^2^+4.1000P] 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 20698 _refine_ls_number_parameters 835 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.0678 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1353 _refine_ls_wR_factor_gt 0.1272 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.045 _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 Fe(1 Fe 0.112559(18) 0.321958(11) 0.722856(9) 0.01802(6) Uani 1 1 d . . . N(1) N 0.08668(10) 0.27417(6) 0.79844(6) 0.0180(2) Uani 1 1 d . A . N(2) N 0.26660(11) 0.34518(6) 0.76574(5) 0.0180(2) Uani 1 1 d . A . N(3) N 0.12769(11) 0.40568(7) 0.67627(6) 0.0207(3) Uani 1 1 d . A . N(4) N -0.05581(11) 0.33915(6) 0.71280(6) 0.0190(2) Uani 1 1 d . A . C(a1 C -0.01014(13) 0.24782(7) 0.80980(6) 0.0183(3) Uani 1 1 d . . . C(a2 C 0.16431(12) 0.24977(7) 0.83732(6) 0.0179(3) Uani 1 1 d . . . C(a3 C 0.32048(12) 0.31282(7) 0.80991(6) 0.0182(3) Uani 1 1 d . . . C(a4 C 0.34222(13) 0.38426(8) 0.74524(7) 0.0195(3) Uani 1 1 d . . . C(a5 C 0.22242(13) 0.43598(8) 0.66785(7) 0.0213(3) Uani 1 1 d . . . C(a6 C 0.04903(13) 0.43081(8) 0.63814(7) 0.0223(3) Uani 1 1 d . . . C(a7 C -0.11068(13) 0.37853(8) 0.67419(7) 0.0202(3) Uani 1 1 d . . . C(a8 C -0.13268(13) 0.30906(7) 0.74041(7) 0.0188(3) Uani 1 1 d . . . C(b1 C 0.00819(13) 0.20323(8) 0.85553(7) 0.0202(3) Uani 1 1 d . A . H(b1 H -0.0448 0.1776 0.8706 0.024 Uiso 1 1 calc R . . C(b2 C 0.11569(13) 0.20490(8) 0.87304(7) 0.0203(3) Uani 1 1 d . A . H(b2 H 0.1519 0.1811 0.9030 0.024 Uiso 1 1 calc R . . C(b3 C 0.43362(13) 0.33088(8) 0.81646(7) 0.0215(3) Uani 1 1 d . A . H(b3 H 0.4880 0.3148 0.8436 0.026 Uiso 1 1 calc R . . C(b4 C 0.44685(13) 0.37501(8) 0.77653(7) 0.0221(3) Uani 1 1 d . A . H(b4 H 0.5123 0.3959 0.7703 0.027 Uiso 1 1 calc R . . C(b5 C 0.20378(14) 0.48039(9) 0.62208(7) 0.0260(3) Uani 1 1 d . A . H(b5 H 0.2559 0.5075 0.6081 0.031 Uiso 1 1 calc R . . C(b6 C 0.09725(15) 0.47612(9) 0.60274(8) 0.0270(3) Uani 1 1 d . A . H(b6 H 0.0614 0.4987 0.5718 0.032 Uiso 1 1 calc R . . C(b7 C -0.22585(13) 0.37496(8) 0.67895(7) 0.0212(3) Uani 1 1 d . A . H(b7 H -0.2812 0.3981 0.6575 0.025 Uiso 1 1 calc R . . C(b8 C -0.23895(13) 0.33204(8) 0.72010(7) 0.0211(3) Uani 1 1 d . A . H(b8 H -0.3055 0.3195 0.7331 0.025 Uiso 1 1 calc R . . C(m1 C 0.27412(12) 0.26813(7) 0.84397(6) 0.0181(3) Uani 1 1 d . A . C(m2 C 0.32240(13) 0.42666(8) 0.70006(7) 0.0206(3) Uani 1 1 d . A . C(m3 C -0.06257(13) 0.41846(8) 0.63664(7) 0.0211(3) Uani 1 1 d . A . C(m4 C -0.11219(12) 0.26360(7) 0.78305(6) 0.0184(3) Uani 1 1 d . A . C11 C 0.34393(13) 0.24130(8) 0.89285(7) 0.0199(3) Uani 1 1 d . . . C12 C 0.38643(14) 0.28129(9) 0.93620(7) 0.0245(3) Uani 1 1 d . A . H12 H 0.3716 0.3255 0.9339 0.029 Uiso 1 1 calc R . . C13 C 0.45018(15) 0.25753(10) 0.98281(8) 0.0299(4) Uani 1 1 d . . . H13 H 0.4789 0.2854 1.0118 0.036 Uiso 1 1 calc R A . C14 C 0.47156(15) 0.19318(10) 0.98670(8) 0.0317(4) Uani 1 1 d . A . H14 H 0.5148 0.1767 1.0184 0.038 Uiso 1 1 calc R . . C15 C 0.42965(15) 0.15286(9) 0.94418(8) 0.0300(4) Uani 1 1 d . . . H15 H 0.4441 0.1087 0.9470 0.036 Uiso 1 1 calc R A . C16 C 0.36644(14) 0.17661(8) 0.89734(7) 0.0235(3) Uani 1 1 d . A . H16 H 0.3386 0.1485 0.8683 0.028 Uiso 1 1 calc R . . C21 C 0.41582(13) 0.46697(8) 0.68637(7) 0.0220(3) Uani 1 1 d . . . C22 C 0.45212(14) 0.51666(9) 0.72157(8) 0.0262(3) Uani 1 1 d . A . H22 H 0.4171 0.5252 0.7543 0.031 Uiso 1 1 calc R . . C23 C 0.53921(15) 0.55411(9) 0.70951(9) 0.0304(4) Uani 1 1 d . . . H23 H 0.5628 0.5881 0.7338 0.037 Uiso 1 1 calc R A . C24 C 0.59139(15) 0.54186(9) 0.66222(9) 0.0317(4) Uani 1 1 d . A . H24 H 0.6514 0.5670 0.6541 0.038 Uiso 1 1 calc R . . C25 C 0.55547(16) 0.49273(9) 0.62675(9) 0.0326(4) Uani 1 1 d . . . H25 H 0.5909 0.4843 0.5941 0.039 Uiso 1 1 calc R A . C26 C 0.46782(15) 0.45550(9) 0.63843(8) 0.0270(3) Uani 1 1 d . A . H26 H 0.4435 0.4222 0.6136 0.032 Uiso 1 1 calc R . . C31 C -0.13749(13) 0.45234(8) 0.59358(7) 0.0220(3) Uani 1 1 d . . . C32 C -0.20036(15) 0.41890(9) 0.55187(7) 0.0257(3) Uani 1 1 d . A . H32 H -0.1964 0.3739 0.5510 0.031 Uiso 1 1 calc R . . C33 C -0.26869(16) 0.45061(10) 0.51154(8) 0.0319(4) Uani 1 1 d . . . H33 H -0.3108 0.4272 0.4833 0.038 Uiso 1 1 calc R A . C34 C -0.27581(16) 0.51593(10) 0.51226(8) 0.0333(4) Uani 1 1 d . A . H34 H -0.3224 0.5374 0.4845 0.040 Uiso 1 1 calc R . . C35 C -0.21473(16) 0.54991(10) 0.55351(9) 0.0318(4) Uani 1 1 d . . . H35 H -0.2195 0.5949 0.5543 0.038 Uiso 1 1 calc R A . C36 C -0.14601(15) 0.51822(9) 0.59404(8) 0.0275(3) Uani 1 1 d . A . H36 H -0.1045 0.5419 0.6223 0.033 Uiso 1 1 calc R . . C41 C -0.20885(13) 0.22855(8) 0.79993(7) 0.0203(3) Uani 1 1 d . . . C42 C -0.25806(13) 0.18279(8) 0.76387(8) 0.0234(3) Uani 1 1 d . A . H42 H -0.2294 0.1737 0.7293 0.028 Uiso 1 1 calc R . . C43 C -0.34924(14) 0.15024(9) 0.77817(9) 0.0303(4) Uani 1 1 d . . . H43 H -0.3820 0.1188 0.7535 0.036 Uiso 1 1 calc R A . C44 C -0.39167(15) 0.16363(9) 0.82796(10) 0.0341(4) Uani 1 1 d . A . H44 H -0.4541 0.1417 0.8375 0.041 Uiso 1 1 calc R . . C45 C -0.34368(16) 0.20878(11) 0.86403(9) 0.0351(4) Uani 1 1 d . . . H45 H -0.3733 0.2180 0.8983 0.042 Uiso 1 1 calc R A . C46 C -0.25162(15) 0.24096(9) 0.85036(8) 0.0289(4) Uani 1 1 d . A . H46 H -0.2181 0.2715 0.8757 0.035 Uiso 1 1 calc R . . N(5a N 0.1381(4) 0.2644(2) 0.6590(2) 0.0237(8) Uani 0.524(5) 1 d P A 1 C(1a C 0.1008(3) 0.20437(17) 0.64767(16) 0.0251(8) Uani 0.524(5) 1 d PD A 1 N(6a N 0.1387(12) 0.1805(7) 0.5994(5) 0.0292(16) Uani 0.524(5) 1 d PD A 1 C(2a C 0.1805(3) 0.22973(19) 0.57571(15) 0.0321(9) Uani 0.524(5) 1 d PD A 1 H(2a H 0.2022 0.2303 0.5387 0.039 Uiso 0.524(5) 1 calc PR A 1 C(3a C 0.1885(3) 0.27987(19) 0.61181(18) 0.0275(8) Uani 0.524(5) 1 d P A 1 H(3a H 0.2230 0.3191 0.6056 0.033 Uiso 0.524(5) 1 calc PR A 1 C(4a C 0.0439(4) 0.1688(2) 0.6883(2) 0.0293(9) Uani 0.524(5) 1 d P A 1 H(4a H 0.0860 0.1701 0.7253 0.044 Uiso 0.524(5) 1 calc PR A 1 H(4b H 0.0350 0.1246 0.6759 0.044 Uiso 0.524(5) 1 calc PR A 1 H(4c H -0.0273 0.1878 0.6910 0.044 Uiso 0.524(5) 1 calc PR A 1 N(5b N 0.1200(4) 0.2436(2) 0.6681(2) 0.0234(9) Uani 0.476(5) 1 d P A 2 C(1b C 0.1569(3) 0.2359(2) 0.61737(15) 0.0264(9) Uani 0.476(5) 1 d PD A 2 N(6b N 0.1203(14) 0.1799(8) 0.5930(6) 0.0292(16) Uani 0.476(5) 1 d PD A 2 C(2b C 0.0820(3) 0.1475(2) 0.63401(19) 0.0351(11) Uani 0.476(5) 1 d PD A 2 H(2b H 0.0639 0.1037 0.6327 0.042 Uiso 0.476(5) 1 calc PR A 2 C(3b C 0.0726(4) 0.1869(3) 0.6783(2) 0.0294(11) Uani 0.476(5) 1 d P A 2 H(3b H 0.0385 0.1767 0.7110 0.035 Uiso 0.476(5) 1 calc PR A 2 C(4b C 0.2178(4) 0.2855(2) 0.5900(2) 0.0328(10) Uani 0.476(5) 1 d P A 2 H(4d H 0.1745 0.3243 0.5859 0.049 Uiso 0.476(5) 1 calc PR A 2 H(4e H 0.2335 0.2707 0.5527 0.049 Uiso 0.476(5) 1 calc PR A 2 H(4f H 0.2858 0.2942 0.6131 0.049 Uiso 0.476(5) 1 calc PR A 2 K(1) K 0.01066(3) 0.400969(16) 0.111901(14) 0.02105(7) Uani 1 1 d . . . N1c N -0.07404(13) 0.52098(8) 0.15468(6) 0.0300(3) Uani 1 1 d . . . N2c N 0.10513(14) 0.28287(7) 0.06480(7) 0.0314(3) Uani 1 1 d . . . O1c O 0.15820(10) 0.50173(6) 0.14661(6) 0.0280(3) Uani 1 1 d . . . O2c O 0.24175(10) 0.38145(6) 0.12392(6) 0.0286(3) Uani 1 1 d . . . O3c O -0.15109(11) 0.46853(6) 0.04627(5) 0.0280(3) Uani 1 1 d . . . O4c O -0.04146(11) 0.36935(6) -0.00426(6) 0.0297(3) Uani 1 1 d . . . O5c O -0.09420(10) 0.39619(7) 0.21124(5) 0.0285(3) Uani 1 1 d . . . O6c O -0.04488(11) 0.28513(6) 0.15154(6) 0.0287(3) Uani 1 1 d . . . C1c C 0.00730(18) 0.57133(9) 0.15306(9) 0.0351(4) Uani 1 1 d . . . H1ca H -0.0167 0.6087 0.1737 0.042 Uiso 1 1 calc R . . H1cb H 0.0108 0.5842 0.1134 0.042 Uiso 1 1 calc R . . C2c C 0.11936(18) 0.55306(10) 0.17792(9) 0.0367(4) Uani 1 1 d . . . H2ca H 0.1686 0.5899 0.1768 0.044 Uiso 1 1 calc R . . H2cb H 0.1175 0.5403 0.2177 0.044 Uiso 1 1 calc R . . C3c C 0.26198(16) 0.48125(10) 0.17046(9) 0.0354(4) Uani 1 1 d . . . H3ca H 0.2555 0.4598 0.2068 0.043 Uiso 1 1 calc R . . H3cb H 0.3104 0.5183 0.1775 0.043 Uiso 1 1 calc R . . C4c C 0.30809(15) 0.43670(10) 0.13086(10) 0.0350(4) Uani 1 1 d . . . H4ca H 0.3117 0.4577 0.0940 0.042 Uiso 1 1 calc R . . H4cb H 0.3824 0.4246 0.1458 0.042 Uiso 1 1 calc R . . C5c C 0.28268(16) 0.33856(10) 0.08485(9) 0.0345(4) Uani 1 1 d . . . H5ca H 0.3604 0.3305 0.0957 0.041 Uiso 1 1 calc R . . H5cb H 0.2747 0.3573 0.0467 0.041 Uiso 1 1 calc R . . C6c C 0.22086(18) 0.27735(10) 0.08485(9) 0.0357(4) Uani 1 1 d . . . H6ca H 0.2546 0.2464 0.0608 0.043 Uiso 1 1 calc R . . H6cb H 0.2275 0.2602 0.1236 0.043 Uiso 1 1 calc R . . C7c C -0.17415(17) 0.54077(11) 0.12069(8) 0.0362(4) Uani 1 1 d . . . H7ca H -0.1890 0.5857 0.1290 0.043 Uiso 1 1 calc R . . H7cb H -0.2352 0.5152 0.1319 0.043 Uiso 1 1 calc R . . C8c C -0.16895(17) 0.53357(9) 0.05836(8) 0.0321(4) Uani 1 1 d . . . H8ca H -0.2376 0.5481 0.0377 0.039 Uiso 1 1 calc R . . H8cb H -0.1094 0.5597 0.0462 0.039 Uiso 1 1 calc R . . C9c C -0.16248(16) 0.45698(10) -0.01237(8) 0.0310(4) Uani 1 1 d . . . H9ca H -0.1067 0.4808 -0.0305 0.037 Uiso 1 1 calc R . . H9cb H -0.2345 0.4714 -0.0289 0.037 Uiso 1 1 calc R . . C10c C -0.15021(17) 0.38792(10) -0.02234(9) 0.0358(4) Uani 1 1 d . . . H10a H -0.2012 0.3638 -0.0012 0.043 Uiso 1 1 calc R . . H10b H -0.1669 0.3785 -0.0629 0.043 Uiso 1 1 calc R . . C11c C -0.0207(2) 0.30617(10) -0.02104(10) 0.0414(5) Uani 1 1 d . . . H11a H -0.0261 0.3036 -0.0626 0.050 Uiso 1 1 calc R . . H11b H -0.0752 0.2772 -0.0076 0.050 Uiso 1 1 calc R . . C12c C 0.0912(2) 0.28633(10) 0.00331(9) 0.0390(5) Uani 1 1 d . . . H12a H 0.1076 0.2442 -0.0121 0.047 Uiso 1 1 calc R . . H12b H 0.1444 0.3169 -0.0092 0.047 Uiso 1 1 calc R . . C13c C -0.09869(19) 0.50989(11) 0.21305(8) 0.0376(5) Uani 1 1 d . . . H13a H -0.1417 0.5461 0.2251 0.045 Uiso 1 1 calc R . . H13b H -0.0300 0.5088 0.2379 0.045 Uiso 1 1 calc R . . C14c C -0.15923(17) 0.45005(11) 0.22082(9) 0.0387(5) Uani 1 1 d . . . H14a H -0.1809 0.4484 0.2596 0.046 Uiso 1 1 calc R . . H14b H -0.2257 0.4493 0.1943 0.046 Uiso 1 1 calc R . . C15c C -0.15744(16) 0.33961(11) 0.21081(8) 0.0343(4) Uani 1 1 d . . . H15a H -0.2150 0.3410 0.1790 0.041 Uiso 1 1 calc R . . H15b H -0.1923 0.3365 0.2462 0.041 Uiso 1 1 calc R . . C16c C -0.08735(16) 0.28311(10) 0.20501(8) 0.0325(4) Uani 1 1 d . . . H16a H -0.0273 0.2830 0.2355 0.039 Uiso 1 1 calc R . . H16b H -0.1300 0.2438 0.2081 0.039 Uiso 1 1 calc R . . C17c C 0.0252(2) 0.23334(10) 0.14534(10) 0.0401(5) Uani 1 1 d . . . H17a H -0.0083 0.1937 0.1575 0.048 Uiso 1 1 calc R . . H17b H 0.0941 0.2399 0.1692 0.048 Uiso 1 1 calc R . . C18c C 0.0463(2) 0.22813(10) 0.08486(10) 0.0434(5) Uani 1 1 d . . . H18a H 0.0886 0.1891 0.0799 0.052 Uiso 1 1 calc R . . H18b H -0.0237 0.2239 0.0614 0.052 Uiso 1 1 calc R . . C1s C 0.0078(3) 0.98808(15) 0.52537(12) 0.0342(8) Uani 0.50 1 d PGU . . C2s C 0.0449(3) 1.04783(14) 0.51189(15) 0.048(3) Uani 0.50 1 d PGU . . C3s C 0.0282(3) 1.06985(14) 0.45684(17) 0.0480(12) Uani 0.50 1 d PGU . . C4s C -0.0256(3) 1.03213(19) 0.41526(13) 0.0497(3) Uani 0.50 1 d PGU . . C5s C -0.0627(3) 0.97238(17) 0.42874(14) 0.0528(12) Uani 0.50 1 d PGU . . C6s C -0.0460(3) 0.95035(13) 0.48379(15) 0.037(3) Uani 0.50 1 d PGU . . Cl1s Cl 0.02925(13) 0.95999(7) 0.59326(6) 0.0497(3) Uani 0.50 1 d P . . 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 Fe(1 0.01854(10) 0.01989(11) 0.01577(10) -0.00042(8) 0.00235(8) 0.00056(8) N(1) 0.0176(6) 0.0177(6) 0.0185(6) -0.0010(5) 0.0004(5) -0.0009(5) N(2) 0.0199(6) 0.0185(6) 0.0158(6) 0.0003(5) 0.0029(5) -0.0002(5) N(3) 0.0205(6) 0.0233(7) 0.0187(6) 0.0026(5) 0.0037(5) 0.0009(5) N(4) 0.0202(6) 0.0188(6) 0.0181(6) 0.0001(5) 0.0023(5) -0.0005(5) C(a1 0.0207(7) 0.0169(7) 0.0174(7) -0.0018(5) 0.0028(5) -0.0017(5) C(a2 0.0202(7) 0.0174(7) 0.0160(6) -0.0019(5) 0.0022(5) 0.0009(5) C(a3 0.0189(7) 0.0188(7) 0.0166(7) -0.0015(5) 0.0010(5) 0.0002(5) C(a4 0.0205(7) 0.0196(7) 0.0187(7) -0.0012(6) 0.0045(6) -0.0007(5) C(a5 0.0222(7) 0.0234(8) 0.0192(7) 0.0023(6) 0.0057(6) 0.0002(6) C(a6 0.0229(7) 0.0246(8) 0.0196(7) 0.0034(6) 0.0038(6) 0.0016(6) C(a7 0.0212(7) 0.0210(7) 0.0184(7) -0.0019(6) 0.0012(6) 0.0001(6) C(a8 0.0198(7) 0.0179(7) 0.0186(7) -0.0018(5) 0.0014(5) -0.0012(5) C(b1 0.0228(7) 0.0191(7) 0.0191(7) -0.0003(6) 0.0040(6) -0.0025(6) C(b2 0.0229(7) 0.0199(7) 0.0182(7) 0.0007(6) 0.0027(6) 0.0001(6) C(b3 0.0200(7) 0.0236(8) 0.0205(7) -0.0011(6) 0.0005(6) -0.0011(6) C(b4 0.0204(7) 0.0240(8) 0.0221(7) -0.0013(6) 0.0030(6) -0.0029(6) C(b5 0.0261(8) 0.0289(9) 0.0242(8) 0.0073(7) 0.0074(6) 0.0006(6) C(b6 0.0272(8) 0.0308(9) 0.0237(8) 0.0086(7) 0.0054(6) 0.0032(7) C(b7 0.0196(7) 0.0232(8) 0.0202(7) -0.0016(6) -0.0009(6) 0.0005(6) C(b8 0.0182(7) 0.0229(8) 0.0219(7) -0.0014(6) 0.0004(6) -0.0017(5) C(m1 0.0197(7) 0.0182(7) 0.0165(7) -0.0019(5) 0.0021(5) 0.0004(5) C(m2 0.0211(7) 0.0220(7) 0.0195(7) 0.0003(6) 0.0063(6) -0.0007(6) C(m3 0.0245(7) 0.0203(7) 0.0183(7) -0.0001(6) 0.0011(6) 0.0021(6) C(m4 0.0190(7) 0.0182(7) 0.0181(7) -0.0018(5) 0.0027(5) -0.0016(5) C11 0.0184(7) 0.0236(7) 0.0178(7) 0.0011(6) 0.0021(5) -0.0003(6) C12 0.0251(8) 0.0273(8) 0.0211(8) -0.0020(6) 0.0015(6) -0.0018(6) C13 0.0262(8) 0.0424(11) 0.0208(8) -0.0009(7) 0.0004(6) -0.0034(7) C14 0.0259(8) 0.0456(11) 0.0233(8) 0.0120(8) 0.0000(7) 0.0004(8) C15 0.0266(8) 0.0304(9) 0.0329(9) 0.0105(7) 0.0034(7) 0.0022(7) C16 0.0226(7) 0.0235(8) 0.0244(8) 0.0021(6) 0.0031(6) -0.0002(6) C21 0.0203(7) 0.0228(8) 0.0234(8) 0.0044(6) 0.0053(6) 0.0003(6) C22 0.0248(8) 0.0280(9) 0.0264(8) 0.0018(7) 0.0059(6) -0.0028(6) C23 0.0260(8) 0.0268(9) 0.0387(10) 0.0041(7) 0.0041(7) -0.0032(7) C24 0.0228(8) 0.0287(9) 0.0447(11) 0.0128(8) 0.0098(8) 0.0008(7) C25 0.0306(9) 0.0320(9) 0.0382(10) 0.0096(8) 0.0185(8) 0.0054(7) C26 0.0285(8) 0.0266(8) 0.0275(8) 0.0039(7) 0.0102(7) 0.0026(7) C31 0.0223(7) 0.0253(8) 0.0188(7) 0.0026(6) 0.0029(6) 0.0027(6) C32 0.0300(9) 0.0287(9) 0.0188(7) -0.0004(6) 0.0034(6) 0.0031(7) C33 0.0313(9) 0.0466(11) 0.0176(8) -0.0008(7) 0.0009(7) 0.0042(8) C34 0.0310(9) 0.0471(12) 0.0222(8) 0.0118(8) 0.0053(7) 0.0119(8) C35 0.0325(9) 0.0294(9) 0.0345(10) 0.0101(8) 0.0081(8) 0.0079(7) C36 0.0286(9) 0.0260(8) 0.0278(9) 0.0017(7) 0.0030(7) 0.0012(7) C41 0.0180(7) 0.0214(7) 0.0214(7) 0.0026(6) 0.0011(6) -0.0004(5) C42 0.0196(7) 0.0215(8) 0.0286(8) 0.0015(6) 0.0000(6) -0.0002(6) C43 0.0215(8) 0.0231(8) 0.0453(11) 0.0046(8) -0.0017(7) -0.0038(6) C44 0.0189(8) 0.0316(10) 0.0523(12) 0.0164(9) 0.0060(8) -0.0010(7) C45 0.0294(9) 0.0428(11) 0.0352(10) 0.0107(9) 0.0133(8) 0.0037(8) C46 0.0267(8) 0.0343(10) 0.0265(8) 0.0000(7) 0.0068(7) -0.0024(7) N(5a 0.0252(19) 0.020(2) 0.0250(19) -0.0057(15) -0.0022(13) 0.0003(14) C(1a 0.0222(15) 0.0237(17) 0.0279(18) -0.0061(15) -0.0055(14) 0.0035(12) N(6a 0.021(5) 0.0386(10) 0.025(2) -0.0145(15) -0.016(3) 0.001(2) C(2a 0.0360(19) 0.038(2) 0.0215(16) -0.0094(14) -0.0004(14) 0.0093(15) C(3a 0.0308(19) 0.029(2) 0.0227(19) -0.0038(15) 0.0037(15) 0.0039(15) C(4a 0.027(2) 0.028(2) 0.034(2) -0.0067(17) 0.0033(18) -0.0011(16) N(5b 0.0183(18) 0.023(3) 0.029(2) -0.0105(19) 0.0009(14) -0.0002(16) C(1b 0.0203(16) 0.038(2) 0.0201(17) -0.0055(15) -0.0028(13) 0.0070(15) N(6b 0.021(5) 0.0386(10) 0.025(2) -0.0145(15) -0.016(3) 0.001(2) C(2b 0.0215(18) 0.037(2) 0.047(3) -0.0219(19) 0.0004(16) -0.0038(15) C(3b 0.021(2) 0.031(3) 0.038(3) -0.008(2) 0.0122(19) -0.0064(17) C(4b 0.030(2) 0.043(3) 0.025(2) 0.0014(19) 0.0043(17) 0.0095(18) K(1) 0.02393(16) 0.02026(16) 0.01918(15) 0.00092(12) 0.00330(12) 0.00116(12) N1c 0.0346(8) 0.0337(8) 0.0217(7) -0.0023(6) 0.0032(6) 0.0121(7) N2c 0.0429(9) 0.0228(7) 0.0283(8) -0.0019(6) 0.0028(7) 0.0044(6) O1c 0.0286(6) 0.0253(6) 0.0284(6) -0.0055(5) -0.0052(5) 0.0017(5) O2c 0.0269(6) 0.0274(6) 0.0318(7) 0.0014(5) 0.0048(5) 0.0025(5) O3c 0.0321(7) 0.0306(7) 0.0214(6) 0.0037(5) 0.0024(5) 0.0057(5) O4c 0.0339(7) 0.0277(6) 0.0263(6) -0.0077(5) -0.0035(5) 0.0013(5) O5c 0.0230(6) 0.0376(7) 0.0254(6) 0.0035(5) 0.0047(5) 0.0012(5) O6c 0.0290(6) 0.0278(6) 0.0290(6) 0.0088(5) 0.0009(5) -0.0027(5) C1c 0.0481(12) 0.0248(9) 0.0323(10) -0.0072(7) 0.0028(8) 0.0089(8) C2c 0.0479(12) 0.0285(10) 0.0324(10) -0.0112(8) -0.0029(9) 0.0006(8) C3c 0.0313(10) 0.0315(10) 0.0402(11) 0.0011(8) -0.0128(8) -0.0031(8) C4c 0.0215(8) 0.0336(10) 0.0485(12) 0.0059(9) -0.0032(8) 0.0001(7) C5c 0.0303(9) 0.0392(11) 0.0348(10) -0.0003(8) 0.0076(8) 0.0104(8) C6c 0.0440(11) 0.0283(9) 0.0350(10) -0.0008(8) 0.0048(8) 0.0146(8) C7c 0.0382(10) 0.0407(11) 0.0297(9) -0.0006(8) 0.0040(8) 0.0197(9) C8c 0.0355(10) 0.0316(9) 0.0288(9) 0.0059(7) 0.0013(7) 0.0103(8) C9c 0.0333(9) 0.0376(10) 0.0215(8) 0.0034(7) -0.0006(7) 0.0045(8) C10c 0.0343(10) 0.0398(11) 0.0312(10) -0.0051(8) -0.0067(8) -0.0033(8) C11c 0.0575(14) 0.0310(10) 0.0334(10) -0.0120(8) -0.0067(9) 0.0036(9) C12c 0.0570(13) 0.0321(10) 0.0277(9) -0.0095(8) 0.0030(9) 0.0117(9) C13c 0.0484(12) 0.0424(11) 0.0231(9) -0.0023(8) 0.0093(8) 0.0169(9) C14c 0.0355(10) 0.0560(13) 0.0263(9) 0.0044(9) 0.0124(8) 0.0162(9) C15c 0.0260(9) 0.0500(12) 0.0271(9) 0.0055(8) 0.0046(7) -0.0092(8) C16c 0.0335(10) 0.0375(10) 0.0255(9) 0.0108(8) -0.0021(7) -0.0133(8) C17c 0.0510(13) 0.0233(9) 0.0463(12) 0.0108(8) 0.0063(10) 0.0031(8) C18c 0.0609(15) 0.0199(9) 0.0496(13) -0.0051(8) 0.0071(11) -0.0022(9) C1s 0.0311(19) 0.032(2) 0.040(2) 0.0040(16) 0.0059(16) 0.0083(15) C2s 0.047(7) 0.019(4) 0.079(6) 0.010(4) 0.011(5) -0.002(4) C3s 0.033(2) 0.027(2) 0.085(4) 0.013(2) 0.016(2) 0.0090(16) C4s 0.0505(5) 0.0496(6) 0.0492(6) 0.0038(5) 0.0058(5) 0.0149(5) C5s 0.043(3) 0.059(3) 0.058(3) -0.004(3) 0.008(2) 0.011(2) C6s 0.025(4) 0.044(5) 0.042(4) -0.016(4) -0.003(3) 0.006(3) Cl1s 0.0505(5) 0.0496(6) 0.0492(6) 0.0038(5) 0.0058(5) 0.0149(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1 N(5a 1.999(5) . ? Fe(1 N(3) 2.1045(14) . ? Fe(1 N(5b 2.114(5) . ? Fe(1 N(4) 2.1140(14) . ? Fe(1 N(1) 2.1193(14) . ? Fe(1 N(2) 2.1361(15) . ? N(1) C(a2 1.371(2) . ? N(1) C(a1 1.377(2) . ? N(2) C(a3 1.373(2) . ? N(2) C(a4 1.376(2) . ? N(3) C(a5 1.372(2) . ? N(3) C(a6 1.374(2) . ? N(4) C(a8 1.370(2) . ? N(4) C(a7 1.371(2) . ? C(a1 C(m4 1.402(2) . ? C(a1 C(b1 1.442(2) . ? C(a2 C(m1 1.412(2) . ? C(a2 C(b2 1.446(2) . ? C(a3 C(m1 1.405(2) . ? C(a3 C(b3 1.450(2) . ? C(a4 C(m2 1.404(2) . ? C(a4 C(b4 1.447(2) . ? C(a5 C(m2 1.408(2) . ? C(a5 C(b5 1.440(2) . ? C(a6 C(m3 1.409(2) . ? C(a6 C(b6 1.445(2) . ? C(a7 C(m3 1.406(2) . ? C(a7 C(b7 1.449(2) . ? C(a8 C(m4 1.403(2) . ? C(a8 C(b8 1.445(2) . ? C(b1 C(b2 1.360(2) . ? C(b1 H(b1 0.9500 . ? C(b2 H(b2 0.9500 . ? C(b3 C(b4 1.354(2) . ? C(b3 H(b3 0.9500 . ? C(b4 H(b4 0.9500 . ? C(b5 C(b6 1.361(3) . ? C(b5 H(b5 0.9500 . ? C(b6 H(b6 0.9500 . ? C(b7 C(b8 1.357(2) . ? C(b7 H(b7 0.9500 . ? C(b8 H(b8 0.9500 . ? C(m1 C11 1.494(2) . ? C(m2 C21 1.501(2) . ? C(m3 C31 1.498(2) . ? C(m4 C41 1.500(2) . ? C11 C16 1.394(2) . ? C11 C12 1.397(2) . ? C12 C13 1.393(3) . ? C12 H12 0.9500 . ? C13 C14 1.384(3) . ? C13 H13 0.9500 . ? C14 C15 1.385(3) . ? C14 H14 0.9500 . ? C15 C16 1.394(3) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C21 C22 1.390(3) . ? C21 C26 1.391(2) . ? C22 C23 1.393(2) . ? C22 H22 0.9500 . ? C23 C24 1.382(3) . ? C23 H23 0.9500 . ? C24 C25 1.383(3) . ? C24 H24 0.9500 . ? C25 C26 1.393(3) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C31 C36 1.393(2) . ? C31 C32 1.394(2) . ? C32 C33 1.390(3) . ? C32 H32 0.9500 . ? C33 C34 1.380(3) . ? C33 H33 0.9500 . ? C34 C35 1.382(3) . ? C34 H34 0.9500 . ? C35 C36 1.395(3) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C46 1.389(2) . ? C41 C42 1.393(2) . ? C42 C43 1.396(2) . ? C42 H42 0.9500 . ? C43 C44 1.377(3) . ? C43 H43 0.9500 . ? C44 C45 1.379(3) . ? C44 H44 0.9500 . ? C45 C46 1.397(3) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? N(5a C(1a 1.364(5) . ? N(5a C(3a 1.383(7) . ? C(1a N(6a 1.383(14) . ? C(1a C(4a 1.464(6) . ? N(6a C(2a 1.313(13) . ? C(2a C(3a 1.361(5) . ? C(2a H(2a 0.9500 . ? C(3a H(3a 0.9500 . ? C(4a H(4a 0.9800 . ? C(4a H(4b 0.9800 . ? C(4a H(4c 0.9800 . ? N(5b C(1b 1.348(6) . ? N(5b C(3b 1.365(7) . ? C(1b N(6b 1.372(14) . ? C(1b C(4b 1.481(7) . ? N(6b C(2b 1.320(14) . ? C(2b C(3b 1.359(6) . ? C(2b H(2b 0.9500 . ? C(3b H(3b 0.9500 . ? C(4b H(4d 0.9800 . ? C(4b H(4e 0.9800 . ? C(4b H(4f 0.9800 . ? K(1) O6c 2.7322(14) . ? K(1) O3c 2.8101(15) . ? K(1) O5c 2.8204(15) . ? K(1) O4c 2.8633(15) . ? K(1) O1c 2.8735(14) . ? K(1) O2c 2.8878(15) . ? K(1) N1c 2.9607(16) . ? K(1) N2c 3.0174(17) . ? N1c C1c 1.469(3) . ? N1c C13c 1.475(2) . ? N1c C7c 1.476(3) . ? N2c C12c 1.463(3) . ? N2c C18c 1.472(3) . ? N2c C6c 1.475(3) . ? O1c C3c 1.424(2) . ? O1c C2c 1.427(2) . ? O2c C4c 1.427(2) . ? O2c C5c 1.429(2) . ? O3c C9c 1.414(2) . ? O3c C8c 1.423(2) . ? O4c C11c 1.422(2) . ? O4c C10c 1.432(2) . ? O5c C14c 1.425(2) . ? O5c C15c 1.428(2) . ? O6c C17c 1.413(3) . ? O6c C16c 1.430(2) . ? C1c C2c 1.509(3) . ? C1c H1ca 0.9900 . ? C1c H1cb 0.9900 . ? C2c H2ca 0.9900 . ? C2c H2cb 0.9900 . ? C3c C4c 1.488(3) . ? C3c H3ca 0.9900 . ? C3c H3cb 0.9900 . ? C4c H4ca 0.9900 . ? C4c H4cb 0.9900 . ? C5c C6c 1.502(3) . ? C5c H5ca 0.9900 . ? C5c H5cb 0.9900 . ? C6c H6ca 0.9900 . ? C6c H6cb 0.9900 . ? C7c C8c 1.504(3) . ? C7c H7ca 0.9900 . ? C7c H7cb 0.9900 . ? C8c H8ca 0.9900 . ? C8c H8cb 0.9900 . ? C9c C10c 1.485(3) . ? C9c H9ca 0.9900 . ? C9c H9cb 0.9900 . ? C10c H10a 0.9900 . ? C10c H10b 0.9900 . ? C11c C12c 1.512(3) . ? C11c H11a 0.9900 . ? C11c H11b 0.9900 . ? C12c H12a 0.9900 . ? C12c H12b 0.9900 . ? C13c C14c 1.490(3) . ? C13c H13a 0.9900 . ? C13c H13b 0.9900 . ? C14c H14a 0.9900 . ? C14c H14b 0.9900 . ? C15c C16c 1.490(3) . ? C15c H15a 0.9900 . ? C15c H15b 0.9900 . ? C16c H16a 0.9900 . ? C16c H16b 0.9900 . ? C17c C18c 1.497(3) . ? C17c H17a 0.9900 . ? C17c H17b 0.9900 . ? C18c H18a 0.9900 . ? C18c H18b 0.9900 . ? C1s C2s 1.3900 . ? C1s C6s 1.3900 . ? C1s Cl1s 1.721(3) . ? C2s C3s 1.3900 . ? C3s C4s 1.3900 . ? C4s C5s 1.3900 . ? C5s C6s 1.3900 . ? 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 N(5a Fe(1 N(3) 94.42(13) . . ? N(5a Fe(1 N(5b 14.94(13) . . ? N(3) Fe(1 N(5b 108.46(15) . . ? N(5a Fe(1 N(4) 104.39(14) . . ? N(3) Fe(1 N(4) 86.33(6) . . ? N(5b Fe(1 N(4) 99.65(14) . . ? N(5a Fe(1 N(1) 114.19(13) . . ? N(3) Fe(1 N(1) 151.39(5) . . ? N(5b Fe(1 N(1) 100.08(15) . . ? N(4) Fe(1 N(1) 86.86(6) . . ? N(5a Fe(1 N(2) 107.55(14) . . ? N(3) Fe(1 N(2) 86.44(6) . . ? N(5b Fe(1 N(2) 112.52(14) . . ? N(4) Fe(1 N(2) 147.68(5) . . ? N(1) Fe(1 N(2) 84.60(6) . . ? C(a2 N(1) C(a1 106.57(13) . . ? C(a2 N(1) Fe(1 126.78(10) . . ? C(a1 N(1) Fe(1 124.72(11) . . ? C(a3 N(2) C(a4 105.81(13) . . ? C(a3 N(2) Fe(1 126.83(11) . . ? C(a4 N(2) Fe(1 125.33(11) . . ? C(a5 N(3) C(a6 106.73(13) . . ? C(a5 N(3) Fe(1 126.24(11) . . ? C(a6 N(3) Fe(1 125.33(11) . . ? C(a8 N(4) C(a7 106.26(13) . . ? C(a8 N(4) Fe(1 126.61(11) . . ? C(a7 N(4) Fe(1 126.92(11) . . ? N(1) C(a1 C(m4 125.69(14) . . ? N(1) C(a1 C(b1 109.71(14) . . ? C(m4 C(a1 C(b1 124.54(14) . . ? N(1) C(a2 C(m1 125.47(14) . . ? N(1) C(a2 C(b2 109.73(13) . . ? C(m1 C(a2 C(b2 124.70(14) . . ? N(2) C(a3 C(m1 125.52(14) . . ? N(2) C(a3 C(b3 110.23(14) . . ? C(m1 C(a3 C(b3 124.25(15) . . ? N(2) C(a4 C(m2 125.51(15) . . ? N(2) C(a4 C(b4 110.27(14) . . ? C(m2 C(a4 C(b4 124.21(15) . . ? N(3) C(a5 C(m2 125.35(15) . . ? N(3) C(a5 C(b5 109.78(15) . . ? C(m2 C(a5 C(b5 124.85(15) . . ? N(3) C(a6 C(m3 125.42(15) . . ? N(3) C(a6 C(b6 109.46(15) . . ? C(m3 C(a6 C(b6 124.92(16) . . ? N(4) C(a7 C(m3 125.21(15) . . ? N(4) C(a7 C(b7 110.17(14) . . ? C(m3 C(a7 C(b7 124.58(15) . . ? N(4) C(a8 C(m4 125.52(14) . . ? N(4) C(a8 C(b8 109.97(14) . . ? C(m4 C(a8 C(b8 124.50(14) . . ? C(b2 C(b1 C(a1 106.98(14) . . ? C(b2 C(b1 H(b1 126.5 . . ? C(a1 C(b1 H(b1 126.5 . . ? C(b1 C(b2 C(a2 106.94(14) . . ? C(b1 C(b2 H(b2 126.5 . . ? C(a2 C(b2 H(b2 126.5 . . ? C(b4 C(b3 C(a3 106.80(15) . . ? C(b4 C(b3 H(b3 126.6 . . ? C(a3 C(b3 H(b3 126.6 . . ? C(b3 C(b4 C(a4 106.86(14) . . ? C(b3 C(b4 H(b4 126.6 . . ? C(a4 C(b4 H(b4 126.6 . . ? C(b6 C(b5 C(a5 106.97(15) . . ? C(b6 C(b5 H(b5 126.5 . . ? C(a5 C(b5 H(b5 126.5 . . ? C(b5 C(b6 C(a6 106.95(15) . . ? C(b5 C(b6 H(b6 126.5 . . ? C(a6 C(b6 H(b6 126.5 . . ? C(b8 C(b7 C(a7 106.40(15) . . ? C(b8 C(b7 H(b7 126.8 . . ? C(a7 C(b7 H(b7 126.8 . . ? C(b7 C(b8 C(a8 107.14(14) . . ? C(b7 C(b8 H(b8 126.4 . . ? C(a8 C(b8 H(b8 126.4 . . ? C(a3 C(m1 C(a2 124.49(15) . . ? C(a3 C(m1 C11 117.79(14) . . ? C(a2 C(m1 C11 117.60(14) . . ? C(a4 C(m2 C(a5 125.87(15) . . ? C(a4 C(m2 C21 116.60(15) . . ? C(a5 C(m2 C21 117.50(14) . . ? C(a7 C(m3 C(a6 125.10(15) . . ? C(a7 C(m3 C31 116.63(15) . . ? C(a6 C(m3 C31 118.21(14) . . ? C(a1 C(m4 C(a8 125.66(14) . . ? C(a1 C(m4 C41 118.26(14) . . ? C(a8 C(m4 C41 116.07(14) . . ? C16 C11 C12 118.36(16) . . ? C16 C11 C(m1 121.80(15) . . ? C12 C11 C(m1 119.83(15) . . ? C13 C12 C11 121.19(17) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C14 C13 C12 119.74(18) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 119.79(17) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C14 C15 C16 120.55(18) . . ? C14 C15 H15 119.7 . . ? C16 C15 H15 119.7 . . ? C15 C16 C11 120.38(17) . . ? C15 C16 H16 119.8 . . ? C11 C16 H16 119.8 . . ? C22 C21 C26 118.65(16) . . ? C22 C21 C(m2 120.41(14) . . ? C26 C21 C(m2 120.94(16) . . ? C21 C22 C23 120.93(17) . . ? C21 C22 H22 119.5 . . ? C23 C22 H22 119.5 . . ? C24 C23 C22 120.07(19) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 119.42(17) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C24 C25 C26 120.67(17) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C21 C26 C25 120.25(18) . . ? C21 C26 H26 119.9 . . ? C25 C26 H26 119.9 . . ? C36 C31 C32 118.16(16) . . ? C36 C31 C(m3 120.84(16) . . ? C32 C31 C(m3 121.00(15) . . ? C33 C32 C31 120.79(18) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C34 C33 C32 120.44(19) . . ? C34 C33 H33 119.8 . . ? C32 C33 H33 119.8 . . ? C33 C34 C35 119.64(18) . . ? C33 C34 H34 120.2 . . ? C35 C34 H34 120.2 . . ? C34 C35 C36 120.06(18) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 120.90(18) . . ? C31 C36 H36 119.5 . . ? C35 C36 H36 119.5 . . ? C46 C41 C42 118.93(16) . . ? C46 C41 C(m4 121.78(15) . . ? C42 C41 C(m4 119.28(14) . . ? C41 C42 C43 120.40(17) . . ? C41 C42 H42 119.8 . . ? C43 C42 H42 119.8 . . ? C44 C43 C42 120.06(18) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 120.10(17) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 119.9 . . ? C44 C45 C46 120.18(18) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C41 C46 C45 120.32(18) . . ? C41 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C(1a N(5a C(3a 103.3(4) . . ? C(1a N(5a Fe(1 129.6(3) . . ? C(3a N(5a Fe(1 126.7(3) . . ? N(5a C(1a N(6a 111.4(6) . . ? N(5a C(1a C(4a 121.3(3) . . ? N(6a C(1a C(4a 126.4(6) . . ? C(2a N(6a C(1a 104.7(10) . . ? N(6a C(2a C(3a 110.3(7) . . ? N(6a C(2a H(2a 124.8 . . ? C(3a C(2a H(2a 124.8 . . ? C(2a C(3a N(5a 108.8(4) . . ? C(2a C(3a H(3a 125.6 . . ? N(5a C(3a H(3a 125.6 . . ? C(1b N(5b C(3b 104.2(4) . . ? C(1b N(5b Fe(1 133.6(4) . . ? C(3b N(5b Fe(1 121.9(4) . . ? N(5b C(1b N(6b 110.8(7) . . ? N(5b C(1b C(4b 123.2(4) . . ? N(6b C(1b C(4b 125.6(7) . . ? C(2b N(6b C(1b 105.1(10) . . ? N(6b C(2b C(3b 109.0(8) . . ? N(6b C(2b H(2b 125.5 . . ? C(3b C(2b H(2b 125.5 . . ? C(2b C(3b N(5b 109.0(5) . . ? C(2b C(3b H(3b 125.5 . . ? N(5b C(3b H(3b 125.5 . . ? C(1b C(4b H(4d 109.5 . . ? C(1b C(4b H(4e 109.5 . . ? H(4d C(4b H(4e 109.5 . . ? C(1b C(4b H(4f 109.5 . . ? H(4d C(4b H(4f 109.5 . . ? H(4e C(4b H(4f 109.5 . . ? O6c K(1) O3c 117.04(4) . . ? O6c K(1) O5c 61.49(4) . . ? O3c K(1) O5c 97.01(4) . . ? O6c K(1) O4c 95.00(4) . . ? O3c K(1) O4c 59.85(4) . . ? O5c K(1) O4c 136.69(4) . . ? O6c K(1) O1c 137.45(4) . . ? O3c K(1) O1c 100.76(4) . . ? O5c K(1) O1c 96.84(4) . . ? O4c K(1) O1c 121.83(4) . . ? O6c K(1) O2c 96.98(4) . . ? O3c K(1) O2c 140.97(4) . . ? O5c K(1) O2c 116.75(5) . . ? O4c K(1) O2c 100.93(5) . . ? O1c K(1) O2c 58.45(4) . . ? O6c K(1) N1c 122.22(5) . . ? O3c K(1) N1c 60.01(4) . . ? O5c K(1) N1c 61.97(4) . . ? O4c K(1) N1c 118.64(4) . . ? O1c K(1) N1c 60.51(4) . . ? O2c K(1) N1c 118.16(5) . . ? O6c K(1) N2c 60.86(5) . . ? O3c K(1) N2c 119.58(4) . . ? O5c K(1) N2c 120.92(5) . . ? O4c K(1) N2c 60.37(4) . . ? O1c K(1) N2c 117.15(5) . . ? O2c K(1) N2c 59.94(5) . . ? N1c K(1) N2c 176.89(5) . . ? C1c N1c C13c 110.35(17) . . ? C1c N1c C7c 109.02(16) . . ? C13c N1c C7c 108.72(16) . . ? C1c N1c K(1) 109.80(11) . . ? C13c N1c K(1) 107.77(11) . . ? C7c N1c K(1) 111.16(11) . . ? C12c N2c C18c 110.66(17) . . ? C12c N2c C6c 110.09(17) . . ? C18c N2c C6c 109.45(17) . . ? C12c N2c K(1) 108.76(11) . . ? C18c N2c K(1) 107.50(12) . . ? C6c N2c K(1) 110.34(11) . . ? C3c O1c C2c 111.15(15) . . ? C3c O1c K(1) 114.70(11) . . ? C2c O1c K(1) 118.17(12) . . ? C4c O2c C5c 110.66(15) . . ? C4c O2c K(1) 116.93(10) . . ? C5c O2c K(1) 116.16(11) . . ? C9c O3c C8c 111.38(14) . . ? C9c O3c K(1) 117.39(11) . . ? C8c O3c K(1) 119.51(11) . . ? C11c O4c C10c 111.31(15) . . ? C11c O4c K(1) 117.46(12) . . ? C10c O4c K(1) 110.11(11) . . ? C14c O5c C15c 110.23(15) . . ? C14c O5c K(1) 115.08(11) . . ? C15c O5c K(1) 108.92(11) . . ? C17c O6c C16c 110.90(15) . . ? C17c O6c K(1) 118.31(11) . . ? C16c O6c K(1) 117.68(11) . . ? N1c C1c C2c 114.59(17) . . ? N1c C1c H1ca 108.6 . . ? C2c C1c H1ca 108.6 . . ? N1c C1c H1cb 108.6 . . ? C2c C1c H1cb 108.6 . . ? H1ca C1c H1cb 107.6 . . ? O1c C2c C1c 109.58(16) . . ? O1c C2c H2ca 109.8 . . ? C1c C2c H2ca 109.8 . . ? O1c C2c H2cb 109.8 . . ? C1c C2c H2cb 109.8 . . ? H2ca C2c H2cb 108.2 . . ? O1c C3c C4c 109.17(16) . . ? O1c C3c H3ca 109.8 . . ? C4c C3c H3ca 109.8 . . ? O1c C3c H3cb 109.8 . . ? C4c C3c H3cb 109.8 . . ? H3ca C3c H3cb 108.3 . . ? O2c C4c C3c 109.51(16) . . ? O2c C4c H4ca 109.8 . . ? C3c C4c H4ca 109.8 . . ? O2c C4c H4cb 109.8 . . ? C3c C4c H4cb 109.8 . . ? H4ca C4c H4cb 108.2 . . ? O2c C5c C6c 109.14(16) . . ? O2c C5c H5ca 109.9 . . ? C6c C5c H5ca 109.9 . . ? O2c C5c H5cb 109.9 . . ? C6c C5c H5cb 109.9 . . ? H5ca C5c H5cb 108.3 . . ? N2c C6c C5c 114.50(16) . . ? N2c C6c H6ca 108.6 . . ? C5c C6c H6ca 108.6 . . ? N2c C6c H6cb 108.6 . . ? C5c C6c H6cb 108.6 . . ? H6ca C6c H6cb 107.6 . . ? N1c C7c C8c 113.47(16) . . ? N1c C7c H7ca 108.9 . . ? C8c C7c H7ca 108.9 . . ? N1c C7c H7cb 108.9 . . ? C8c C7c H7cb 108.9 . . ? H7ca C7c H7cb 107.7 . . ? O3c C8c C7c 108.73(15) . . ? O3c C8c H8ca 109.9 . . ? C7c C8c H8ca 109.9 . . ? O3c C8c H8cb 109.9 . . ? C7c C8c H8cb 109.9 . . ? H8ca C8c H8cb 108.3 . . ? O3c C9c C10c 109.01(16) . . ? O3c C9c H9ca 109.9 . . ? C10c C9c H9ca 109.9 . . ? O3c C9c H9cb 109.9 . . ? C10c C9c H9cb 109.9 . . ? H9ca C9c H9cb 108.3 . . ? O4c C10c C9c 109.18(16) . . ? O4c C10c H10a 109.8 . . ? C9c C10c H10a 109.8 . . ? O4c C10c H10b 109.8 . . ? C9c C10c H10b 109.8 . . ? H10a C10c H10b 108.3 . . ? O4c C11c C12c 109.67(17) . . ? O4c C11c H11a 109.7 . . ? C12c C11c H11a 109.7 . . ? O4c C11c H11b 109.7 . . ? C12c C11c H11b 109.7 . . ? H11a C11c H11b 108.2 . . ? N2c C12c C11c 114.31(18) . . ? N2c C12c H12a 108.7 . . ? C11c C12c H12a 108.7 . . ? N2c C12c H12b 108.7 . . ? C11c C12c H12b 108.7 . . ? H12a C12c H12b 107.6 . . ? N1c C13c C14c 114.01(18) . . ? N1c C13c H13a 108.7 . . ? C14c C13c H13a 108.7 . . ? N1c C13c H13b 108.7 . . ? C14c C13c H13b 108.7 . . ? H13a C13c H13b 107.6 . . ? O5c C14c C13c 110.65(16) . . ? O5c C14c H14a 109.5 . . ? C13c C14c H14a 109.5 . . ? O5c C14c H14b 109.5 . . ? C13c C14c H14b 109.5 . . ? H14a C14c H14b 108.1 . . ? O5c C15c C16c 109.98(15) . . ? O5c C15c H15a 109.7 . . ? C16c C15c H15a 109.7 . . ? O5c C15c H15b 109.7 . . ? C16c C15c H15b 109.7 . . ? H15a C15c H15b 108.2 . . ? O6c C16c C15c 109.30(15) . . ? O6c C16c H16a 109.8 . . ? C15c C16c H16a 109.8 . . ? O6c C16c H16b 109.8 . . ? C15c C16c H16b 109.8 . . ? H16a C16c H16b 108.3 . . ? O6c C17c C18c 109.06(18) . . ? O6c C17c H17a 109.9 . . ? C18c C17c H17a 109.9 . . ? O6c C17c H17b 109.9 . . ? C18c C17c H17b 109.9 . . ? H17a C17c H17b 108.3 . . ? N2c C18c C17c 113.39(18) . . ? N2c C18c H18a 108.9 . . ? C17c C18c H18a 108.9 . . ? N2c C18c H18b 108.9 . . ? C17c C18c H18b 108.9 . . ? H18a C18c H18b 107.7 . . ? C2s C1s C6s 120.0 . . ? C2s C1s Cl1s 120.4(2) . . ? C6s C1s Cl1s 119.6(2) . . ? C1s C2s C3s 120.0 . . ? C2s C3s C4s 120.0 . . ? C5s C4s C3s 120.0 . . ? C6s C5s C4s 120.0 . . ? C5s C6s C1s 120.0 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 31.62 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.710 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.064