# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_date 10-05-05 _publ_contact_author_name 'Jean-Pierre Sauvage' _publ_contact_author_address ; LCOM Institut Le Bel 4 rue Blaise Pascal Strasbourg 67070 FRANCE ; _publ_contact_author_email SAUVAGE@CHIMIE.U-STRASBG.F _publ_section_title ; Sterically non Hindering Endocyclic Ligands of the Bi-isoquinoline Family ; loop_ _publ_author_name 'J. Sauvage' 'Fabien Durola' 'Oliver S. Wenger' data_shelxl _database_code_depnum_ccdc_archive 'CCDC 283554' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C96 H72 F12 Fe N6 O6 P2' _chemical_formula_sum 'C96 H72 F12 Fe N6 O6 P2' _chemical_formula_weight 1751.39 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' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/N loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.4180(3) _cell_length_b 34.4150(6) _cell_length_c 17.0120(4) _cell_angle_alpha 90.00 _cell_angle_beta 116.3621(8) _cell_angle_gamma 90.00 _cell_volume 8088.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 23501 _cell_measurement_theta_min 1.018 _cell_measurement_theta_max 30.034 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.438 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3608 _exptl_absorpt_coefficient_mu 0.316 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45635 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0718 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 30.05 _reflns_number_total 23640 _reflns_number_gt 15497 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Denzo (Nonius B.V., 1998)' _computing_data_reduction 'Denzo (Nonius B.V., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON 98 (Spek, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0492P)^2^+1.8781P] 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 23640 _refine_ls_number_parameters 1108 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0943 _refine_ls_R_factor_gt 0.0521 _refine_ls_wR_factor_ref 0.1261 _refine_ls_wR_factor_gt 0.1119 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 0.455620(16) 0.140592(7) 0.685950(15) 0.02443(6) Uani 1 1 d . . . P1 P 0.33417(4) -0.041406(19) 0.88999(4) 0.05125(15) Uani 1 1 d . . . P2 P 0.15525(4) 0.144660(16) 0.20975(4) 0.04340(13) Uani 1 1 d . . . F1 F 0.33291(10) -0.00463(4) 0.83241(8) 0.0650(4) Uani 1 1 d . . . F2 F 0.33794(12) -0.07780(5) 0.94934(11) 0.0836(5) Uani 1 1 d . . . F3 F 0.44805(10) -0.03655(5) 0.94514(9) 0.0743(4) Uani 1 1 d . . . F4 F 0.22159(11) -0.04549(6) 0.83284(13) 0.1048(6) Uani 1 1 d . . . F5 F 0.31769(12) -0.01372(5) 0.95662(10) 0.0865(5) Uani 1 1 d . . . F6 F 0.35201(14) -0.06915(5) 0.82410(10) 0.0915(5) Uani 1 1 d . . . F7 F 0.13892(13) 0.18625(4) 0.16466(11) 0.0851(5) Uani 1 1 d . . . F8 F 0.17120(12) 0.10344(4) 0.25551(9) 0.0756(4) Uani 1 1 d . . . F9 F 0.09335(11) 0.12515(4) 0.11783(8) 0.0747(4) Uani 1 1 d . . . F10 F 0.21714(11) 0.16463(5) 0.30243(9) 0.0788(5) Uani 1 1 d . . . F11 F 0.25121(11) 0.13897(5) 0.19862(11) 0.0914(6) Uani 1 1 d . . . F12 F 0.06059(10) 0.15070(5) 0.22257(11) 0.0771(4) Uani 1 1 d . . . O1 O 0.17568(10) 0.32901(4) 0.70187(10) 0.0487(4) Uani 1 1 d . . . O2 O 0.75679(12) 0.04336(5) 0.43889(10) 0.0576(4) Uani 1 1 d . . . O3 O 0.88418(11) -0.00684(5) 0.90427(11) 0.0602(4) Uani 1 1 d . . . O4 O -0.10969(11) 0.13528(5) 0.41007(14) 0.0728(5) Uani 1 1 d . . . O5 O 0.13458(10) 0.10179(5) 0.92011(9) 0.0511(4) Uani 1 1 d . . . O6 O 0.93884(11) 0.25339(5) 0.77345(11) 0.0558(4) Uani 1 1 d . . . N1 N 0.42294(9) 0.13866(4) 0.78541(9) 0.0263(3) Uani 1 1 d . . . N2 N 0.51059(9) 0.08891(4) 0.73083(9) 0.0263(3) Uani 1 1 d . . . N3 N 0.57574(9) 0.16877(4) 0.75668(9) 0.0268(3) Uani 1 1 d . . . N4 N 0.40515(10) 0.19337(4) 0.65271(9) 0.0267(3) Uani 1 1 d . . . N5 N 0.33542(10) 0.11462(4) 0.60467(9) 0.0265(3) Uani 1 1 d . . . N6 N 0.48381(9) 0.13796(4) 0.58396(9) 0.0264(3) Uani 1 1 d . . . C1 C 0.07486(16) 0.33736(7) 0.65251(15) 0.0526(6) Uani 1 1 d . . . H1A H 0.0432 0.3159 0.6119 0.079 Uiso 1 1 calc . . . H1B H 0.0669 0.3614 0.6192 0.079 Uiso 1 1 calc . . . H1C H 0.0453 0.3405 0.6926 0.079 Uiso 1 1 calc . . . C2 C 0.17450(14) 0.23825(6) 0.81527(14) 0.0426(5) Uani 1 1 d . . . H2 H 0.1311 0.2221 0.8263 0.051 Uiso 1 1 calc . . . C3 C 0.13905(14) 0.27126(6) 0.76422(14) 0.0444(5) Uani 1 1 d . . . H3 H 0.0721 0.2774 0.7401 0.053 Uiso 1 1 calc . . . C4 C 0.20132(14) 0.29523(6) 0.74850(13) 0.0390(4) Uani 1 1 d . . . C5 C 0.29949(14) 0.28562(6) 0.78403(13) 0.0393(4) Uani 1 1 d . . . H5 H 0.3429 0.3020 0.7736 0.047 Uiso 1 1 calc . . . C6 C 0.33356(13) 0.25274(6) 0.83387(12) 0.0373(4) Uani 1 1 d . . . H6 H 0.4005 0.2466 0.8573 0.045 Uiso 1 1 calc . . . C7 C 0.27229(13) 0.22810(6) 0.85091(12) 0.0359(4) Uani 1 1 d . . . C8 C 0.30762(13) 0.19245(6) 0.90463(12) 0.0358(4) Uani 1 1 d . . . C9 C 0.28971(15) 0.18606(6) 0.97588(13) 0.0441(5) Uani 1 1 d . . . H9 H 0.2558 0.2053 0.9914 0.053 Uiso 1 1 calc . . . C10 C 0.32005(15) 0.15191(7) 1.02649(13) 0.0450(5) Uani 1 1 d . . . H10 H 0.3065 0.1486 1.0754 0.054 Uiso 1 1 calc . . . C11 C 0.36861(14) 0.12352(6) 1.00649(12) 0.0395(4) Uani 1 1 d . . . H11 H 0.3891 0.1007 1.0413 0.047 Uiso 1 1 calc . . . C12 C 0.38822(12) 0.12846(6) 0.93299(11) 0.0328(4) Uani 1 1 d . . . C13 C 0.35869(12) 0.16287(5) 0.88261(11) 0.0305(4) Uani 1 1 d . . . C14 C 0.37847(12) 0.16585(5) 0.80922(11) 0.0285(4) Uani 1 1 d . . . H14 H 0.3586 0.1888 0.7748 0.034 Uiso 1 1 calc . . . C15 C 0.45064(12) 0.10487(5) 0.83448(11) 0.0282(3) Uani 1 1 d . . . C16 C 0.43405(13) 0.09938(5) 0.90649(11) 0.0330(4) Uani 1 1 d . . . H16 H 0.4536 0.0758 0.9387 0.040 Uiso 1 1 calc . . . C17 C 0.49712(12) 0.07621(5) 0.80218(11) 0.0283(3) Uani 1 1 d . . . C18 C 0.52427(13) 0.03995(5) 0.83676(11) 0.0335(4) Uani 1 1 d . . . H18 H 0.5112 0.0318 0.8838 0.040 Uiso 1 1 calc . . . C19 C 0.57133(13) 0.01440(5) 0.80368(11) 0.0324(4) Uani 1 1 d . . . C20 C 0.58969(12) 0.02798(5) 0.73336(11) 0.0297(4) Uani 1 1 d . . . C21 C 0.55557(12) 0.06499(5) 0.69944(11) 0.0289(4) Uani 1 1 d . . . H21 H 0.5652 0.0736 0.6508 0.035 Uiso 1 1 calc . . . C22 C 0.60072(15) -0.02323(6) 0.83788(13) 0.0412(4) Uani 1 1 d . . . H22 H 0.5868 -0.0326 0.8836 0.049 Uiso 1 1 calc . . . C23 C 0.64915(16) -0.04610(6) 0.80509(13) 0.0433(5) Uani 1 1 d . . . H23 H 0.6694 -0.0714 0.8284 0.052 Uiso 1 1 calc . . . C24 C 0.66934(14) -0.03255(6) 0.73705(12) 0.0381(4) Uani 1 1 d . . . H24 H 0.7040 -0.0489 0.7160 0.046 Uiso 1 1 calc . . . C25 C 0.64081(12) 0.00342(5) 0.69992(11) 0.0325(4) Uani 1 1 d . . . C26 C 0.66433(13) 0.01599(5) 0.62787(11) 0.0337(4) Uani 1 1 d . . . C27 C 0.62658(14) -0.00391(6) 0.54877(12) 0.0398(4) Uani 1 1 d . . . H27 H 0.5810 -0.0241 0.5393 0.048 Uiso 1 1 calc . . . C28 C 0.65363(15) 0.00490(6) 0.48292(12) 0.0437(5) Uani 1 1 d . . . H28 H 0.6259 -0.0088 0.4289 0.052 Uiso 1 1 calc . . . C29 C 0.72111(15) 0.03372(6) 0.49669(13) 0.0432(5) Uani 1 1 d . . . C30 C 0.75773(16) 0.05457(7) 0.57439(15) 0.0498(5) Uani 1 1 d . . . H30 H 0.8027 0.0749 0.5834 0.060 Uiso 1 1 calc . . . C31 C 0.72946(15) 0.04602(6) 0.63883(13) 0.0454(5) Uani 1 1 d . . . H31 H 0.7547 0.0608 0.6915 0.054 Uiso 1 1 calc . . . C32 C 0.7198(2) 0.02242(8) 0.35778(16) 0.0703(8) Uani 1 1 d . . . H32A H 0.7311 -0.0054 0.3698 0.105 Uiso 1 1 calc . . . H32B H 0.7528 0.0311 0.3232 0.105 Uiso 1 1 calc . . . H32C H 0.6502 0.0272 0.3248 0.105 Uiso 1 1 calc . . . C33 C 0.9414(2) -0.02424(7) 0.86706(19) 0.0685(7) Uani 1 1 d . . . H33A H 0.9124 -0.0188 0.8040 0.103 Uiso 1 1 calc . . . H33B H 0.9441 -0.0524 0.8764 0.103 Uiso 1 1 calc . . . H33C H 1.0071 -0.0135 0.8952 0.103 Uiso 1 1 calc . . . C34 C 0.90319(14) 0.09676(6) 0.86092(14) 0.0443(5) Uani 1 1 d . . . H34 H 0.9327 0.1133 0.8349 0.053 Uiso 1 1 calc . . . C35 C 0.91539(14) 0.05674(7) 0.85963(14) 0.0456(5) Uani 1 1 d . . . H35 H 0.9515 0.0460 0.8319 0.055 Uiso 1 1 calc . . . C36 C 0.87425(14) 0.03278(6) 0.89939(14) 0.0455(5) Uani 1 1 d . . . C37 C 0.81924(15) 0.04853(7) 0.93737(15) 0.0496(5) Uani 1 1 d . . . H37 H 0.7901 0.0320 0.9636 0.059 Uiso 1 1 calc . . . C38 C 0.80687(14) 0.08820(7) 0.93716(14) 0.0469(5) Uani 1 1 d . . . H38 H 0.7690 0.0988 0.9633 0.056 Uiso 1 1 calc . . . C39 C 0.84916(12) 0.11308(6) 0.89910(12) 0.0381(4) Uani 1 1 d . . . C40 C 0.83891(12) 0.15617(6) 0.89896(12) 0.0373(4) Uani 1 1 d . . . C41 C 0.91854(13) 0.17956(7) 0.94170(13) 0.0451(5) Uani 1 1 d . . . H41 H 0.9805 0.1679 0.9726 0.054 Uiso 1 1 calc . . . C42 C 0.91052(14) 0.22035(7) 0.94071(13) 0.0472(5) Uani 1 1 d . . . H42 H 0.9667 0.2356 0.9722 0.057 Uiso 1 1 calc . . . C43 C 0.82331(14) 0.23833(6) 0.89520(12) 0.0408(4) Uani 1 1 d . . . H43 H 0.8189 0.2659 0.8955 0.049 Uiso 1 1 calc . . . C44 C 0.73953(12) 0.21571(6) 0.84762(11) 0.0326(4) Uani 1 1 d . . . C45 C 0.74705(12) 0.17451(6) 0.85175(11) 0.0320(4) Uani 1 1 d . . . C46 C 0.66159(12) 0.15311(5) 0.80545(11) 0.0299(4) Uani 1 1 d . . . H46 H 0.6657 0.1256 0.8094 0.036 Uiso 1 1 calc . . . C47 C 0.56947(12) 0.20894(5) 0.74904(11) 0.0281(4) Uani 1 1 d . . . C48 C 0.64835(12) 0.23201(5) 0.79387(11) 0.0325(4) Uani 1 1 d . . . H48 H 0.6416 0.2595 0.7887 0.039 Uiso 1 1 calc . . . C49 C 0.47251(12) 0.22291(5) 0.68870(11) 0.0287(4) Uani 1 1 d . . . C50 C 0.44747(13) 0.26119(5) 0.66862(12) 0.0335(4) Uani 1 1 d . . . H50 H 0.4957 0.2807 0.6923 0.040 Uiso 1 1 calc . . . C51 C 0.35086(13) 0.27186(5) 0.61318(12) 0.0333(4) Uani 1 1 d . . . C52 C 0.28142(12) 0.24164(5) 0.57977(11) 0.0299(4) Uani 1 1 d . . . C53 C 0.31396(12) 0.20306(5) 0.60114(11) 0.0288(4) Uani 1 1 d . . . H53 H 0.2679 0.1828 0.5772 0.035 Uiso 1 1 calc . . . C54 C 0.32061(14) 0.31092(6) 0.59311(13) 0.0397(4) Uani 1 1 d . . . H54 H 0.3667 0.3314 0.6136 0.048 Uiso 1 1 calc . . . C55 C 0.22475(16) 0.31909(6) 0.54413(14) 0.0444(5) Uani 1 1 d . . . H55 H 0.2044 0.3454 0.5312 0.053 Uiso 1 1 calc . . . C56 C 0.15563(14) 0.28905(6) 0.51254(13) 0.0413(5) Uani 1 1 d . . . H56 H 0.0893 0.2956 0.4792 0.050 Uiso 1 1 calc . . . C57 C 0.18103(13) 0.25059(6) 0.52834(11) 0.0337(4) Uani 1 1 d . . . C58 C 0.10716(12) 0.21909(6) 0.49675(12) 0.0345(4) Uani 1 1 d . . . C59 C 0.04219(14) 0.21471(7) 0.53310(13) 0.0450(5) Uani 1 1 d . . . H59 H 0.0464 0.2316 0.5788 0.054 Uiso 1 1 calc . . . C60 C -0.02767(15) 0.18625(7) 0.50357(15) 0.0516(6) Uani 1 1 d . . . H60 H -0.0708 0.1836 0.5294 0.062 Uiso 1 1 calc . . . C61 C -0.03567(14) 0.16144(7) 0.43644(15) 0.0490(5) Uani 1 1 d . . . C62 C 0.02909(14) 0.16459(6) 0.40104(14) 0.0456(5) Uani 1 1 d . . . H62 H 0.0252 0.1473 0.3561 0.055 Uiso 1 1 calc . . . C63 C 0.09994(13) 0.19320(6) 0.43160(13) 0.0390(4) Uani 1 1 d . . . H63 H 0.1446 0.1951 0.4073 0.047 Uiso 1 1 calc . . . C64 C -0.13478(19) 0.11430(8) 0.3298(2) 0.0855(10) Uani 1 1 d . . . H64A H -0.1425 0.1326 0.2830 0.128 Uiso 1 1 calc . . . H64B H -0.1956 0.1003 0.3137 0.128 Uiso 1 1 calc . . . H64C H -0.0833 0.0957 0.3380 0.128 Uiso 1 1 calc . . . C65 C 0.16234(17) 0.07162(8) 0.98472(14) 0.0601(6) Uani 1 1 d . . . H65A H 0.1156 0.0502 0.9628 0.090 Uiso 1 1 calc . . . H65B H 0.1635 0.0819 1.0389 0.090 Uiso 1 1 calc . . . H65C H 0.2269 0.0621 0.9967 0.090 Uiso 1 1 calc . . . C66 C 0.09993(15) 0.11627(6) 0.69786(14) 0.0465(5) Uani 1 1 d . . . H66 H 0.0860 0.1374 0.6583 0.056 Uiso 1 1 calc . . . C67 C 0.10829(16) 0.12271(6) 0.78112(15) 0.0487(5) Uani 1 1 d . . . H67 H 0.0998 0.1482 0.7981 0.058 Uiso 1 1 calc . . . C68 C 0.12892(13) 0.09222(6) 0.84001(13) 0.0415(5) Uani 1 1 d . . . C69 C 0.14278(16) 0.05550(7) 0.81565(14) 0.0477(5) Uani 1 1 d . . . H69 H 0.1586 0.0345 0.8560 0.057 Uiso 1 1 calc . . . C70 C 0.13344(15) 0.04930(6) 0.73144(14) 0.0444(5) Uani 1 1 d . . . H70 H 0.1423 0.0238 0.7147 0.053 Uiso 1 1 calc . . . C71 C 0.11155(12) 0.07929(6) 0.67125(12) 0.0363(4) Uani 1 1 d . . . C72 C 0.10472(13) 0.07154(6) 0.58256(12) 0.0362(4) Uani 1 1 d . . . C73 C 0.02829(14) 0.05143(7) 0.52028(14) 0.0473(5) Uani 1 1 d . . . H73 H -0.0229 0.0433 0.5332 0.057 Uiso 1 1 calc . . . C74 C 0.02367(15) 0.04254(7) 0.43796(14) 0.0516(6) Uani 1 1 d . . . H74 H -0.0302 0.0284 0.3966 0.062 Uiso 1 1 calc . . . C75 C 0.09519(14) 0.05386(6) 0.41610(13) 0.0444(5) Uani 1 1 d . . . H75 H 0.0913 0.0475 0.3603 0.053 Uiso 1 1 calc . . . C76 C 0.17467(13) 0.07510(5) 0.47723(12) 0.0342(4) Uani 1 1 d . . . C77 C 0.18016(12) 0.08373(5) 0.56094(11) 0.0313(4) Uani 1 1 d . . . C78 C 0.26299(12) 0.10336(5) 0.62139(11) 0.0283(3) Uani 1 1 d . . . H78 H 0.2673 0.1089 0.6777 0.034 Uiso 1 1 calc . . . C79 C 0.32946(12) 0.10655(5) 0.52287(10) 0.0279(3) Uani 1 1 d . . . C80 C 0.25139(13) 0.08767(5) 0.46024(11) 0.0333(4) Uani 1 1 d . . . H80 H 0.2490 0.0830 0.4043 0.040 Uiso 1 1 calc . . . C81 C 0.41447(12) 0.11886(5) 0.51182(11) 0.0287(4) Uani 1 1 d . . . C82 C 0.42834(13) 0.11117(6) 0.43900(11) 0.0345(4) Uani 1 1 d . . . H82 H 0.3793 0.0981 0.3904 0.041 Uiso 1 1 calc . . . C83 C 0.51462(13) 0.12252(6) 0.43550(11) 0.0342(4) Uani 1 1 d . . . C84 C 0.58189(12) 0.14467(5) 0.50642(11) 0.0317(4) Uani 1 1 d . . . C85 C 0.56225(12) 0.15103(5) 0.57869(11) 0.0293(4) Uani 1 1 d . . . H85 H 0.6079 0.1656 0.6267 0.035 Uiso 1 1 calc . . . C86 C 0.53658(14) 0.11224(6) 0.36608(12) 0.0423(5) Uani 1 1 d . . . H86 H 0.4918 0.0975 0.3180 0.051 Uiso 1 1 calc . . . C87 C 0.62233(15) 0.12356(7) 0.36835(13) 0.0472(5) Uani 1 1 d . . . H87 H 0.6381 0.1157 0.3227 0.057 Uiso 1 1 calc . . . C88 C 0.68755(14) 0.14666(7) 0.43704(13) 0.0449(5) Uani 1 1 d . . . H88 H 0.7461 0.1546 0.4362 0.054 Uiso 1 1 calc . . . C89 C 0.66936(13) 0.15818(6) 0.50562(12) 0.0369(4) Uani 1 1 d . . . C90 C 0.73822(13) 0.18328(6) 0.57712(12) 0.0377(4) Uani 1 1 d . . . C91 C 0.71414(15) 0.22113(7) 0.58759(15) 0.0493(5) Uani 1 1 d . . . H91 H 0.6515 0.2306 0.5495 0.059 Uiso 1 1 calc . . . C92 C 0.77844(16) 0.24564(6) 0.65194(15) 0.0501(5) Uani 1 1 d . . . H92 H 0.7601 0.2715 0.6572 0.060 Uiso 1 1 calc . . . C93 C 0.86908(14) 0.23203(6) 0.70808(14) 0.0436(5) Uani 1 1 d . . . C94 C 0.89343(16) 0.19427(7) 0.69974(16) 0.0587(6) Uani 1 1 d . . . H94 H 0.9554 0.1847 0.7390 0.070 Uiso 1 1 calc . . . C95 C 0.82961(15) 0.17023(7) 0.63552(16) 0.0515(5) Uani 1 1 d . . . H95 H 0.8483 0.1443 0.6310 0.062 Uiso 1 1 calc . . . C96 C 0.91903(19) 0.29342(8) 0.78020(18) 0.0642(7) Uani 1 1 d . . . H96A H 0.9123 0.3072 0.7274 0.096 Uiso 1 1 calc . . . H96B H 0.9724 0.3048 0.8319 0.096 Uiso 1 1 calc . . . H96C H 0.8588 0.2957 0.7859 0.096 Uiso 1 1 calc . . . 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 0.02457(12) 0.02414(12) 0.02402(12) 0.00028(10) 0.01028(10) -0.00032(10) P1 0.0531(3) 0.0520(4) 0.0432(3) 0.0037(3) 0.0164(3) 0.0037(3) P2 0.0496(3) 0.0387(3) 0.0440(3) -0.0013(2) 0.0226(3) 0.0086(2) F1 0.0820(10) 0.0545(8) 0.0507(7) 0.0113(7) 0.0225(7) 0.0120(7) F2 0.0945(11) 0.0737(11) 0.0871(11) 0.0238(9) 0.0445(10) -0.0065(9) F3 0.0541(8) 0.0907(12) 0.0680(9) 0.0278(8) 0.0181(7) 0.0038(8) F4 0.0576(10) 0.1086(15) 0.1141(14) 0.0043(12) 0.0074(10) -0.0139(10) F5 0.1122(13) 0.0923(13) 0.0693(10) -0.0052(9) 0.0534(10) 0.0179(10) F6 0.1456(16) 0.0617(10) 0.0675(10) -0.0023(8) 0.0475(11) 0.0256(10) F7 0.1085(13) 0.0492(9) 0.1066(12) 0.0185(9) 0.0558(11) 0.0005(9) F8 0.1048(12) 0.0511(9) 0.0537(8) 0.0132(7) 0.0195(8) 0.0225(8) F9 0.0957(11) 0.0671(10) 0.0423(7) -0.0026(7) 0.0136(8) 0.0015(9) F10 0.0813(10) 0.0868(12) 0.0656(9) -0.0351(8) 0.0301(8) -0.0099(9) F11 0.0747(10) 0.1178(15) 0.1029(13) -0.0241(11) 0.0587(10) 0.0103(10) F12 0.0645(9) 0.0748(11) 0.1078(12) 0.0046(9) 0.0525(9) 0.0105(8) O1 0.0434(8) 0.0433(9) 0.0535(9) 0.0048(7) 0.0162(7) 0.0060(7) O2 0.0772(11) 0.0577(10) 0.0533(9) 0.0024(8) 0.0429(9) -0.0012(8) O3 0.0561(9) 0.0439(9) 0.0763(11) 0.0046(8) 0.0256(9) -0.0028(8) O4 0.0443(9) 0.0594(11) 0.1084(15) -0.0029(11) 0.0282(10) -0.0153(8) O5 0.0465(8) 0.0620(10) 0.0452(8) -0.0023(8) 0.0209(7) 0.0003(7) O6 0.0489(9) 0.0554(10) 0.0672(10) -0.0149(8) 0.0295(8) -0.0152(8) N1 0.0244(7) 0.0283(7) 0.0243(7) -0.0011(6) 0.0090(6) -0.0005(6) N2 0.0266(7) 0.0266(7) 0.0255(7) -0.0006(6) 0.0113(6) -0.0014(6) N3 0.0277(7) 0.0273(7) 0.0255(7) -0.0002(6) 0.0119(6) -0.0011(6) N4 0.0280(7) 0.0256(7) 0.0267(7) 0.0002(6) 0.0122(6) -0.0009(6) N5 0.0276(7) 0.0243(7) 0.0261(7) 0.0017(6) 0.0107(6) 0.0013(6) N6 0.0269(7) 0.0258(7) 0.0260(7) 0.0012(6) 0.0113(6) 0.0003(6) C1 0.0459(12) 0.0519(14) 0.0496(13) 0.0020(11) 0.0119(10) 0.0123(11) C2 0.0392(10) 0.0389(11) 0.0547(12) -0.0047(10) 0.0253(10) 0.0010(9) C3 0.0332(10) 0.0438(12) 0.0551(12) -0.0043(10) 0.0185(9) 0.0052(9) C4 0.0392(10) 0.0350(11) 0.0392(10) -0.0043(9) 0.0141(9) 0.0030(8) C5 0.0372(10) 0.0391(11) 0.0402(10) -0.0070(9) 0.0159(9) -0.0034(9) C6 0.0339(9) 0.0387(11) 0.0378(10) -0.0072(9) 0.0145(8) 0.0012(8) C7 0.0393(10) 0.0355(10) 0.0358(10) -0.0080(8) 0.0195(8) 0.0020(8) C8 0.0363(9) 0.0389(11) 0.0335(9) -0.0046(8) 0.0168(8) 0.0003(8) C9 0.0493(12) 0.0503(13) 0.0413(11) -0.0079(10) 0.0280(10) 0.0041(10) C10 0.0516(12) 0.0552(13) 0.0358(10) -0.0017(10) 0.0262(10) -0.0015(10) C11 0.0438(11) 0.0459(12) 0.0317(9) 0.0029(9) 0.0194(9) -0.0006(9) C12 0.0313(9) 0.0390(10) 0.0282(8) -0.0005(8) 0.0133(7) -0.0021(8) C13 0.0282(8) 0.0352(10) 0.0271(8) -0.0040(7) 0.0115(7) -0.0022(7) C14 0.0272(8) 0.0298(9) 0.0274(8) -0.0008(7) 0.0112(7) 0.0001(7) C15 0.0274(8) 0.0292(9) 0.0261(8) 0.0001(7) 0.0101(7) -0.0017(7) C16 0.0365(9) 0.0337(10) 0.0300(9) 0.0054(8) 0.0159(8) 0.0034(8) C17 0.0286(8) 0.0293(9) 0.0262(8) 0.0013(7) 0.0113(7) 0.0002(7) C18 0.0405(10) 0.0297(10) 0.0313(9) 0.0040(7) 0.0170(8) 0.0015(8) C19 0.0373(9) 0.0269(9) 0.0291(9) 0.0010(7) 0.0111(8) 0.0012(8) C20 0.0304(8) 0.0274(9) 0.0273(8) -0.0021(7) 0.0092(7) -0.0001(7) C21 0.0292(8) 0.0302(9) 0.0265(8) 0.0014(7) 0.0116(7) 0.0015(7) C22 0.0560(12) 0.0295(10) 0.0376(10) 0.0059(8) 0.0204(10) 0.0053(9) C23 0.0588(13) 0.0269(10) 0.0371(10) 0.0038(8) 0.0147(10) 0.0092(9) C24 0.0446(11) 0.0295(10) 0.0361(10) -0.0047(8) 0.0143(9) 0.0068(8) C25 0.0325(9) 0.0300(9) 0.0303(9) -0.0030(7) 0.0098(8) 0.0022(7) C26 0.0355(9) 0.0310(10) 0.0333(9) -0.0014(8) 0.0141(8) 0.0075(8) C27 0.0440(11) 0.0347(11) 0.0373(10) -0.0052(8) 0.0149(9) -0.0022(9) C28 0.0552(12) 0.0409(12) 0.0335(10) -0.0050(9) 0.0183(10) 0.0031(10) C29 0.0526(12) 0.0396(11) 0.0421(11) 0.0045(9) 0.0254(10) 0.0080(10) C30 0.0553(13) 0.0456(13) 0.0521(12) -0.0083(10) 0.0270(11) -0.0111(10) C31 0.0523(12) 0.0449(12) 0.0413(11) -0.0116(9) 0.0228(10) -0.0074(10) C32 0.116(2) 0.0599(16) 0.0550(14) 0.0026(12) 0.0562(16) 0.0060(16) C33 0.0715(17) 0.0470(15) 0.0815(18) -0.0078(13) 0.0289(15) 0.0014(13) C34 0.0344(10) 0.0496(13) 0.0493(12) 0.0072(10) 0.0189(9) 0.0003(9) C35 0.0381(10) 0.0493(13) 0.0490(12) 0.0027(10) 0.0189(10) 0.0033(10) C36 0.0359(10) 0.0432(12) 0.0470(12) 0.0042(10) 0.0089(9) -0.0024(9) C37 0.0395(11) 0.0531(14) 0.0558(13) 0.0125(11) 0.0208(10) -0.0025(10) C38 0.0356(10) 0.0572(14) 0.0491(12) 0.0113(11) 0.0200(10) 0.0032(10) C39 0.0246(8) 0.0469(12) 0.0361(10) 0.0069(9) 0.0074(8) 0.0009(8) C40 0.0278(9) 0.0494(12) 0.0323(9) 0.0045(9) 0.0111(8) -0.0011(8) C41 0.0292(9) 0.0569(14) 0.0425(11) 0.0042(10) 0.0100(9) -0.0038(9) C42 0.0311(10) 0.0594(15) 0.0435(11) -0.0046(10) 0.0096(9) -0.0153(10) C43 0.0393(10) 0.0437(12) 0.0364(10) -0.0040(9) 0.0139(9) -0.0124(9) C44 0.0304(9) 0.0389(10) 0.0279(8) -0.0025(8) 0.0124(7) -0.0078(8) C45 0.0288(8) 0.0387(10) 0.0274(8) -0.0006(8) 0.0116(7) -0.0031(8) C46 0.0284(8) 0.0322(9) 0.0285(8) 0.0001(7) 0.0122(7) -0.0007(7) C47 0.0298(8) 0.0288(9) 0.0266(8) -0.0008(7) 0.0133(7) -0.0027(7) C48 0.0340(9) 0.0325(10) 0.0305(9) -0.0027(8) 0.0140(8) -0.0060(8) C49 0.0312(9) 0.0270(9) 0.0285(8) -0.0014(7) 0.0138(7) -0.0029(7) C50 0.0363(9) 0.0275(9) 0.0354(9) 0.0005(8) 0.0148(8) -0.0040(8) C51 0.0383(10) 0.0283(9) 0.0346(9) 0.0012(8) 0.0173(8) 0.0003(8) C52 0.0335(9) 0.0277(9) 0.0299(8) 0.0033(7) 0.0152(7) 0.0030(7) C53 0.0284(8) 0.0278(9) 0.0288(8) 0.0010(7) 0.0115(7) -0.0004(7) C54 0.0478(11) 0.0287(10) 0.0425(11) 0.0026(8) 0.0198(9) 0.0017(9) C55 0.0553(12) 0.0306(10) 0.0488(12) 0.0074(9) 0.0244(11) 0.0102(9) C56 0.0421(11) 0.0389(11) 0.0426(11) 0.0085(9) 0.0184(9) 0.0134(9) C57 0.0346(9) 0.0343(10) 0.0320(9) 0.0048(8) 0.0147(8) 0.0061(8) C58 0.0285(9) 0.0370(10) 0.0336(9) 0.0073(8) 0.0098(8) 0.0078(8) C59 0.0405(11) 0.0579(14) 0.0377(10) 0.0037(10) 0.0184(9) 0.0030(10) C60 0.0376(11) 0.0658(16) 0.0554(13) 0.0083(12) 0.0242(10) -0.0035(11) C61 0.0325(10) 0.0452(13) 0.0608(14) 0.0100(11) 0.0129(10) 0.0005(9) C62 0.0401(11) 0.0410(12) 0.0486(12) -0.0005(10) 0.0133(10) 0.0043(9) C63 0.0355(10) 0.0410(11) 0.0419(10) 0.0024(9) 0.0184(9) 0.0031(8) C64 0.0522(15) 0.0444(15) 0.130(3) -0.0184(17) 0.0130(17) -0.0065(12) C65 0.0562(14) 0.0785(18) 0.0393(12) 0.0065(12) 0.0154(11) -0.0007(13) C66 0.0484(12) 0.0398(12) 0.0534(13) 0.0110(10) 0.0244(11) 0.0065(10) C67 0.0514(12) 0.0399(12) 0.0572(13) 0.0036(10) 0.0263(11) 0.0088(10) C68 0.0293(9) 0.0508(13) 0.0438(11) 0.0021(10) 0.0158(9) -0.0004(9) C69 0.0532(12) 0.0439(12) 0.0450(12) 0.0115(10) 0.0209(10) 0.0031(10) C70 0.0515(12) 0.0329(11) 0.0490(12) 0.0049(9) 0.0225(10) 0.0024(9) C71 0.0270(9) 0.0384(11) 0.0437(10) 0.0044(9) 0.0158(8) -0.0031(8) C72 0.0305(9) 0.0329(10) 0.0423(10) 0.0056(8) 0.0135(8) -0.0030(8) C73 0.0356(10) 0.0502(13) 0.0496(12) 0.0047(10) 0.0132(10) -0.0128(9) C74 0.0416(11) 0.0518(14) 0.0475(12) -0.0029(10) 0.0073(10) -0.0186(10) C75 0.0421(11) 0.0450(12) 0.0367(10) -0.0063(9) 0.0091(9) -0.0118(9) C76 0.0320(9) 0.0311(10) 0.0329(9) 0.0000(8) 0.0086(8) -0.0029(8) C77 0.0289(8) 0.0274(9) 0.0337(9) 0.0029(7) 0.0105(8) -0.0014(7) C78 0.0273(8) 0.0272(9) 0.0297(8) 0.0017(7) 0.0119(7) 0.0002(7) C79 0.0307(8) 0.0261(9) 0.0257(8) 0.0002(7) 0.0117(7) 0.0009(7) C80 0.0353(9) 0.0339(10) 0.0277(9) -0.0001(8) 0.0112(8) -0.0008(8) C81 0.0317(9) 0.0269(9) 0.0259(8) 0.0024(7) 0.0114(7) -0.0003(7) C82 0.0382(10) 0.0369(10) 0.0276(9) -0.0016(8) 0.0140(8) -0.0043(8) C83 0.0381(10) 0.0364(10) 0.0288(9) 0.0028(8) 0.0156(8) 0.0004(8) C84 0.0323(9) 0.0342(10) 0.0305(9) 0.0063(8) 0.0157(8) 0.0042(8) C85 0.0296(8) 0.0294(9) 0.0279(8) 0.0023(7) 0.0119(7) -0.0004(7) C86 0.0486(11) 0.0501(13) 0.0322(10) -0.0026(9) 0.0217(9) -0.0009(10) C87 0.0519(12) 0.0626(15) 0.0370(11) 0.0047(10) 0.0288(10) 0.0061(11) C88 0.0390(10) 0.0593(14) 0.0429(11) 0.0068(10) 0.0241(9) 0.0013(10) C89 0.0364(10) 0.0406(11) 0.0373(10) 0.0085(9) 0.0195(8) 0.0024(8) C90 0.0347(10) 0.0442(12) 0.0409(10) 0.0053(9) 0.0230(9) -0.0028(8) C91 0.0401(11) 0.0500(14) 0.0561(13) 0.0056(11) 0.0198(10) 0.0051(10) C92 0.0519(13) 0.0417(12) 0.0628(14) 0.0000(11) 0.0311(12) 0.0006(10) C93 0.0399(11) 0.0448(12) 0.0539(12) -0.0055(10) 0.0278(10) -0.0090(9) C94 0.0390(11) 0.0555(15) 0.0681(16) -0.0064(13) 0.0116(11) 0.0057(11) C95 0.0396(11) 0.0440(13) 0.0633(14) -0.0047(11) 0.0159(11) 0.0028(10) C96 0.0738(17) 0.0535(15) 0.0795(18) -0.0175(13) 0.0468(15) -0.0172(13) _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 N4 1.9580(14) . ? Fe1 N3 1.9594(14) . ? Fe1 N5 1.9673(14) . ? Fe1 N6 1.9691(13) . ? Fe1 N1 1.9694(13) . ? Fe1 N2 1.9724(14) . ? P1 F4 1.5745(16) . ? P1 F5 1.5853(15) . ? P1 F6 1.5867(16) . ? P1 F3 1.5900(15) . ? P1 F2 1.5936(16) . ? P1 F1 1.5954(14) . ? P2 F9 1.5754(14) . ? P2 F12 1.5822(14) . ? P2 F8 1.5839(15) . ? P2 F11 1.5849(15) . ? P2 F7 1.5904(15) . ? P2 F10 1.5915(14) . ? O1 C4 1.363(2) . ? O1 C1 1.430(2) . ? O2 C29 1.364(2) . ? O2 C32 1.432(3) . ? O3 C36 1.371(3) . ? O3 C33 1.426(3) . ? O4 C61 1.364(3) . ? O4 C64 1.438(4) . ? O5 C68 1.367(2) . ? O5 C65 1.432(3) . ? O6 C93 1.368(2) . ? O6 C96 1.426(3) . ? N1 C14 1.325(2) . ? N1 C15 1.384(2) . ? N2 C21 1.331(2) . ? N2 C17 1.390(2) . ? N3 C46 1.325(2) . ? N3 C47 1.388(2) . ? N4 C53 1.327(2) . ? N4 C49 1.386(2) . ? N5 C78 1.327(2) . ? N5 C79 1.381(2) . ? N6 C85 1.330(2) . ? N6 C81 1.384(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.386(3) . ? C2 C7 1.397(3) . ? C2 H2 0.9500 . ? C3 C4 1.379(3) . ? C3 H3 0.9500 . ? C4 C5 1.398(3) . ? C5 C6 1.371(3) . ? C5 H5 0.9500 . ? C6 C7 1.392(3) . ? C6 H6 0.9500 . ? C7 C8 1.482(3) . ? C8 C9 1.375(3) . ? C8 C13 1.435(2) . ? C9 C10 1.408(3) . ? C9 H9 0.9500 . ? C10 C11 1.363(3) . ? C10 H10 0.9500 . ? C11 C12 1.421(2) . ? C11 H11 0.9500 . ? C12 C16 1.409(2) . ? C12 C13 1.413(3) . ? C13 C14 1.414(2) . ? C14 H14 0.9500 . ? C15 C16 1.371(2) . ? C15 C17 1.462(2) . ? C16 H16 0.9500 . ? C17 C18 1.364(2) . ? C18 C19 1.407(2) . ? C18 H18 0.9500 . ? C19 C22 1.409(2) . ? C19 C20 1.425(2) . ? C20 C21 1.401(2) . ? C20 C25 1.434(2) . ? C21 H21 0.9500 . ? C22 C23 1.363(3) . ? C22 H22 0.9500 . ? C23 C24 1.405(3) . ? C23 H23 0.9500 . ? C24 C25 1.370(3) . ? C24 H24 0.9500 . ? C25 C26 1.489(2) . ? C26 C27 1.387(2) . ? C26 C31 1.395(3) . ? C27 C28 1.391(3) . ? C27 H27 0.9500 . ? C28 C29 1.380(3) . ? C28 H28 0.9500 . ? C29 C30 1.385(3) . ? C30 C31 1.380(3) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 C39 1.383(3) . ? C34 C35 1.391(3) . ? C34 H34 0.9500 . ? C35 C36 1.386(3) . ? C35 H35 0.9500 . ? C36 C37 1.385(3) . ? C37 C38 1.378(3) . ? C37 H37 0.9500 . ? C38 C39 1.397(3) . ? C38 H38 0.9500 . ? C39 C40 1.491(3) . ? C40 C41 1.375(3) . ? C40 C45 1.428(2) . ? C41 C42 1.409(3) . ? C41 H41 0.9500 . ? C42 C43 1.366(3) . ? C42 H42 0.9500 . ? C43 C44 1.414(2) . ? C43 H43 0.9500 . ? C44 C48 1.409(2) . ? C44 C45 1.422(3) . ? C45 C46 1.406(2) . ? C46 H46 0.9500 . ? C47 C48 1.366(2) . ? C47 C49 1.469(2) . ? C48 H48 0.9500 . ? C49 C50 1.373(2) . ? C50 C51 1.413(2) . ? C50 H50 0.9500 . ? C51 C54 1.414(3) . ? C51 C52 1.418(2) . ? C52 C53 1.409(2) . ? C52 C57 1.433(2) . ? C53 H53 0.9500 . ? C54 C55 1.365(3) . ? C54 H54 0.9500 . ? C55 C56 1.409(3) . ? C55 H55 0.9500 . ? C56 C57 1.372(3) . ? C56 H56 0.9500 . ? C57 C58 1.489(3) . ? C58 C63 1.388(3) . ? C58 C59 1.400(2) . ? C59 C60 1.375(3) . ? C59 H59 0.9500 . ? C60 C61 1.387(3) . ? C60 H60 0.9500 . ? C61 C62 1.380(3) . ? C62 C63 1.389(3) . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.382(3) . ? C66 C71 1.389(3) . ? C66 H66 0.9500 . ? C67 C68 1.387(3) . ? C67 H67 0.9500 . ? C68 C69 1.376(3) . ? C69 C70 1.391(3) . ? C69 H69 0.9500 . ? C70 C71 1.386(3) . ? C70 H70 0.9500 . ? C71 C72 1.489(3) . ? C72 C73 1.372(3) . ? C72 C77 1.430(2) . ? C73 C74 1.404(3) . ? C73 H73 0.9500 . ? C74 C75 1.367(3) . ? C74 H74 0.9500 . ? C75 C76 1.409(3) . ? C75 H75 0.9500 . ? C76 C80 1.405(2) . ? C76 C77 1.420(2) . ? C77 C78 1.407(2) . ? C78 H78 0.9500 . ? C79 C80 1.366(2) . ? C79 C81 1.467(2) . ? C80 H80 0.9500 . ? C81 C82 1.373(2) . ? C82 C83 1.413(2) . ? C82 H82 0.9500 . ? C83 C86 1.410(2) . ? C83 C84 1.415(3) . ? C84 C85 1.408(2) . ? C84 C89 1.432(2) . ? C85 H85 0.9500 . ? C86 C87 1.362(3) . ? C86 H86 0.9500 . ? C87 C88 1.402(3) . ? C87 H87 0.9500 . ? C88 C89 1.374(3) . ? C88 H88 0.9500 . ? C89 C90 1.485(3) . ? C90 C91 1.387(3) . ? C90 C95 1.390(3) . ? C91 C92 1.389(3) . ? C91 H91 0.9500 . ? C92 C93 1.378(3) . ? C92 H92 0.9500 . ? C93 C94 1.377(3) . ? C94 C95 1.375(3) . ? C94 H94 0.9500 . ? C95 H95 0.9500 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 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 N4 Fe1 N3 82.20(6) . . ? N4 Fe1 N5 95.11(6) . . ? N3 Fe1 N5 174.33(6) . . ? N4 Fe1 N6 90.17(6) . . ? N3 Fe1 N6 92.61(5) . . ? N5 Fe1 N6 82.38(5) . . ? N4 Fe1 N1 93.38(6) . . ? N3 Fe1 N1 91.25(5) . . ? N5 Fe1 N1 93.90(5) . . ? N6 Fe1 N1 175.07(6) . . ? N4 Fe1 N2 174.70(6) . . ? N3 Fe1 N2 94.71(6) . . ? N5 Fe1 N2 88.34(6) . . ? N6 Fe1 N2 94.28(6) . . ? N1 Fe1 N2 82.35(6) . . ? F4 P1 F5 90.71(10) . . ? F4 P1 F6 89.97(11) . . ? F5 P1 F6 179.31(11) . . ? F4 P1 F3 178.15(10) . . ? F5 P1 F3 90.03(9) . . ? F6 P1 F3 89.30(10) . . ? F4 P1 F2 92.35(10) . . ? F5 P1 F2 89.51(9) . . ? F6 P1 F2 90.33(9) . . ? F3 P1 F2 89.36(8) . . ? F4 P1 F1 88.98(9) . . ? F5 P1 F1 90.01(9) . . ? F6 P1 F1 90.13(8) . . ? F3 P1 F1 89.32(8) . . ? F2 P1 F1 178.59(10) . . ? F9 P2 F12 90.20(9) . . ? F9 P2 F8 89.97(8) . . ? F12 P2 F8 90.07(9) . . ? F9 P2 F11 90.86(9) . . ? F12 P2 F11 178.94(10) . . ? F8 P2 F11 89.92(10) . . ? F9 P2 F7 90.49(9) . . ? F12 P2 F7 89.43(9) . . ? F8 P2 F7 179.33(9) . . ? F11 P2 F7 90.56(10) . . ? F9 P2 F10 179.54(10) . . ? F12 P2 F10 89.47(9) . . ? F8 P2 F10 90.34(9) . . ? F11 P2 F10 89.48(9) . . ? F7 P2 F10 89.19(10) . . ? C4 O1 C1 118.16(16) . . ? C29 O2 C32 117.19(18) . . ? C36 O3 C33 117.73(18) . . ? C61 O4 C64 118.5(2) . . ? C68 O5 C65 117.10(18) . . ? C93 O6 C96 117.72(19) . . ? C14 N1 C15 118.17(14) . . ? C14 N1 Fe1 127.09(12) . . ? C15 N1 Fe1 114.74(10) . . ? C21 N2 C17 117.55(14) . . ? C21 N2 Fe1 127.81(11) . . ? C17 N2 Fe1 114.60(11) . . ? C46 N3 C47 118.20(14) . . ? C46 N3 Fe1 126.31(12) . . ? C47 N3 Fe1 115.34(11) . . ? C53 N4 C49 118.26(15) . . ? C53 N4 Fe1 126.33(12) . . ? C49 N4 Fe1 115.40(11) . . ? C78 N5 C79 118.13(14) . . ? C78 N5 Fe1 127.01(11) . . ? C79 N5 Fe1 114.83(10) . . ? C85 N6 C81 117.92(14) . . ? C85 N6 Fe1 127.36(11) . . ? C81 N6 Fe1 114.66(10) . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C7 121.75(18) . . ? C3 C2 H2 119.1 . . ? C7 C2 H2 119.1 . . ? C4 C3 C2 119.80(18) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? O1 C4 C3 125.17(18) . . ? O1 C4 C5 115.60(18) . . ? C3 C4 C5 119.21(19) . . ? C6 C5 C4 120.46(18) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C5 C6 C7 121.49(17) . . ? C5 C6 H6 119.3 . . ? C7 C6 H6 119.3 . . ? C6 C7 C2 117.30(18) . . ? C6 C7 C8 122.35(17) . . ? C2 C7 C8 120.35(17) . . ? C9 C8 C13 117.70(18) . . ? C9 C8 C7 120.88(17) . . ? C13 C8 C7 121.38(15) . . ? C8 C9 C10 122.01(18) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C11 C10 C9 121.06(17) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C12 119.27(18) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C16 C12 C13 118.23(15) . . ? C16 C12 C11 121.96(17) . . ? C13 C12 C11 119.78(17) . . ? C12 C13 C14 117.29(16) . . ? C12 C13 C8 120.17(15) . . ? C14 C13 C8 122.51(17) . . ? N1 C14 C13 124.20(16) . . ? N1 C14 H14 117.9 . . ? C13 C14 H14 117.9 . . ? C16 C15 N1 121.64(16) . . ? C16 C15 C17 124.05(16) . . ? N1 C15 C17 114.31(14) . . ? C15 C16 C12 120.46(16) . . ? C15 C16 H16 119.8 . . ? C12 C16 H16 119.8 . . ? C18 C17 N2 121.87(15) . . ? C18 C17 C15 124.25(15) . . ? N2 C17 C15 113.86(15) . . ? C17 C18 C19 120.89(16) . . ? C17 C18 H18 119.6 . . ? C19 C18 H18 119.6 . . ? C18 C19 C22 122.52(16) . . ? C18 C19 C20 117.44(16) . . ? C22 C19 C20 120.04(16) . . ? C21 C20 C19 117.76(15) . . ? C21 C20 C25 122.98(15) . . ? C19 C20 C25 119.25(16) . . ? N2 C21 C20 124.34(15) . . ? N2 C21 H21 117.8 . . ? C20 C21 H21 117.8 . . ? C23 C22 C19 119.71(17) . . ? C23 C22 H22 120.1 . . ? C19 C22 H22 120.1 . . ? C22 C23 C24 120.51(17) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C25 C24 C23 122.42(17) . . ? C25 C24 H24 118.8 . . ? C23 C24 H24 118.8 . . ? C24 C25 C20 118.03(16) . . ? C24 C25 C26 119.76(16) . . ? C20 C25 C26 122.21(16) . . ? C27 C26 C31 117.57(17) . . ? C27 C26 C25 120.32(17) . . ? C31 C26 C25 121.97(16) . . ? C26 C27 C28 121.81(18) . . ? C26 C27 H27 119.1 . . ? C28 C27 H27 119.1 . . ? C29 C28 C27 119.52(18) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? O2 C29 C28 124.57(19) . . ? O2 C29 C30 115.98(19) . . ? C28 C29 C30 119.44(18) . . ? C31 C30 C29 120.6(2) . . ? C31 C30 H30 119.7 . . ? C29 C30 H30 119.7 . . ? C30 C31 C26 120.96(18) . . ? C30 C31 H31 119.5 . . ? C26 C31 H31 119.5 . . ? O2 C32 H32A 109.5 . . ? O2 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? O2 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 H33A 109.5 . . ? O3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? O3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C39 C34 C35 121.56(19) . . ? C39 C34 H34 119.2 . . ? C35 C34 H34 119.2 . . ? C36 C35 C34 119.13(19) . . ? C36 C35 H35 120.4 . . ? C34 C35 H35 120.4 . . ? O3 C36 C37 115.86(19) . . ? O3 C36 C35 124.0(2) . . ? C37 C36 C35 120.2(2) . . ? C38 C37 C36 119.94(19) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C37 C38 C39 121.06(19) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C34 C39 C38 118.1(2) . . ? C34 C39 C40 119.27(17) . . ? C38 C39 C40 122.64(18) . . ? C41 C40 C45 117.93(19) . . ? C41 C40 C39 120.80(17) . . ? C45 C40 C39 121.22(16) . . ? C40 C41 C42 121.60(18) . . ? C40 C41 H41 119.2 . . ? C42 C41 H41 119.2 . . ? C43 C42 C41 121.14(18) . . ? C43 C42 H42 119.4 . . ? C41 C42 H42 119.4 . . ? C42 C43 C44 119.6(2) . . ? C42 C43 H43 120.2 . . ? C44 C43 H43 120.2 . . ? C48 C44 C43 123.15(18) . . ? C48 C44 C45 117.70(16) . . ? C43 C44 C45 119.13(17) . . ? C46 C45 C44 117.33(16) . . ? C46 C45 C40 122.16(18) . . ? C44 C45 C40 120.48(16) . . ? N3 C46 C45 124.39(17) . . ? N3 C46 H46 117.8 . . ? C45 C46 H46 117.8 . . ? C48 C47 N3 121.25(16) . . ? C48 C47 C49 125.27(16) . . ? N3 C47 C49 113.48(14) . . ? C47 C48 C44 121.02(17) . . ? C47 C48 H48 119.5 . . ? C44 C48 H48 119.5 . . ? C50 C49 N4 121.40(15) . . ? C50 C49 C47 125.07(16) . . ? N4 C49 C47 113.53(15) . . ? C49 C50 C51 120.81(16) . . ? C49 C50 H50 119.6 . . ? C51 C50 H50 119.6 . . ? C50 C51 C54 123.04(17) . . ? C50 C51 C52 117.50(16) . . ? C54 C51 C52 119.41(17) . . ? C53 C52 C51 117.96(16) . . ? C53 C52 C57 121.63(16) . . ? C51 C52 C57 120.38(16) . . ? N4 C53 C52 123.96(16) . . ? N4 C53 H53 118.0 . . ? C52 C53 H53 118.0 . . ? C55 C54 C51 119.66(18) . . ? C55 C54 H54 120.2 . . ? C51 C54 H54 120.2 . . ? C54 C55 C56 120.80(18) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 119.6 . . ? C57 C56 C55 122.08(18) . . ? C57 C56 H56 119.0 . . ? C55 C56 H56 119.0 . . ? C56 C57 C52 117.63(17) . . ? C56 C57 C58 121.68(17) . . ? C52 C57 C58 120.63(16) . . ? C63 C58 C59 117.67(18) . . ? C63 C58 C57 122.21(16) . . ? C59 C58 C57 120.11(18) . . ? C60 C59 C58 120.9(2) . . ? C60 C59 H59 119.6 . . ? C58 C59 H59 119.6 . . ? C59 C60 C61 120.54(18) . . ? C59 C60 H60 119.7 . . ? C61 C60 H60 119.7 . . ? O4 C61 C62 124.8(2) . . ? O4 C61 C60 115.6(2) . . ? C62 C61 C60 119.6(2) . . ? C61 C62 C63 119.6(2) . . ? C61 C62 H62 120.2 . . ? C63 C62 H62 120.2 . . ? C58 C63 C62 121.68(17) . . ? C58 C63 H63 119.2 . . ? C62 C63 H63 119.2 . . ? O4 C64 H64A 109.5 . . ? O4 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? O4 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? O5 C65 H65A 109.5 . . ? O5 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? O5 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C67 C66 C71 120.95(19) . . ? C67 C66 H66 119.5 . . ? C71 C66 H66 119.5 . . ? C66 C67 C68 120.4(2) . . ? C66 C67 H67 119.8 . . ? C68 C67 H67 119.8 . . ? O5 C68 C69 124.89(19) . . ? O5 C68 C67 115.50(19) . . ? C69 C68 C67 119.61(19) . . ? C68 C69 C70 119.48(19) . . ? C68 C69 H69 120.3 . . ? C70 C69 H69 120.3 . . ? C71 C70 C69 121.77(19) . . ? C71 C70 H70 119.1 . . ? C69 C70 H70 119.1 . . ? C70 C71 C66 117.78(18) . . ? C70 C71 C72 119.98(18) . . ? C66 C71 C72 122.20(18) . . ? C73 C72 C77 117.87(18) . . ? C73 C72 C71 121.53(16) . . ? C77 C72 C71 120.56(16) . . ? C72 C73 C74 121.74(18) . . ? C72 C73 H73 119.1 . . ? C74 C73 H73 119.1 . . ? C75 C74 C73 121.28(18) . . ? C75 C74 H74 119.4 . . ? C73 C74 H74 119.4 . . ? C74 C75 C76 119.29(18) . . ? C74 C75 H75 120.4 . . ? C76 C75 H75 120.4 . . ? C80 C76 C75 122.94(17) . . ? C80 C76 C77 117.47(16) . . ? C75 C76 C77 119.57(17) . . ? C78 C77 C76 117.65(15) . . ? C78 C77 C72 122.08(16) . . ? C76 C77 C72 120.24(16) . . ? N5 C78 C77 124.11(15) . . ? N5 C78 H78 117.9 . . ? C77 C78 H78 117.9 . . ? C80 C79 N5 121.50(15) . . ? C80 C79 C81 124.42(15) . . ? N5 C79 C81 114.05(14) . . ? C79 C80 C76 121.11(16) . . ? C79 C80 H80 119.4 . . ? C76 C80 H80 119.4 . . ? C82 C81 N6 121.53(15) . . ? C82 C81 C79 124.47(16) . . ? N6 C81 C79 113.95(14) . . ? C81 C82 C83 120.77(16) . . ? C81 C82 H82 119.6 . . ? C83 C82 H82 119.6 . . ? C86 C83 C82 123.13(17) . . ? C86 C83 C84 119.44(16) . . ? C82 C83 C84 117.42(15) . . ? C85 C84 C83 117.91(15) . . ? C85 C84 C89 121.77(17) . . ? C83 C84 C89 120.24(16) . . ? N6 C85 C84 124.12(16) . . ? N6 C85 H85 117.9 . . ? C84 C85 H85 117.9 . . ? C87 C86 C83 119.69(18) . . ? C87 C86 H86 120.2 . . ? C83 C86 H86 120.2 . . ? C86 C87 C88 120.91(17) . . ? C86 C87 H87 119.5 . . ? C88 C87 H87 119.5 . . ? C89 C88 C87 122.02(17) . . ? C89 C88 H88 119.0 . . ? C87 C88 H88 119.0 . . ? C88 C89 C84 117.55(18) . . ? C88 C89 C90 121.48(17) . . ? C84 C89 C90 120.96(16) . . ? C91 C90 C95 117.12(19) . . ? C91 C90 C89 121.10(18) . . ? C95 C90 C89 121.77(19) . . ? C90 C91 C92 122.2(2) . . ? C90 C91 H91 118.9 . . ? C92 C91 H91 118.9 . . ? C93 C92 C91 119.3(2) . . ? C93 C92 H92 120.4 . . ? C91 C92 H92 120.4 . . ? O6 C93 C94 116.0(2) . . ? O6 C93 C92 124.7(2) . . ? C94 C93 C92 119.2(2) . . ? C95 C94 C93 121.2(2) . . ? C95 C94 H94 119.4 . . ? C93 C94 H94 119.4 . . ? C94 C95 C90 120.9(2) . . ? C94 C95 H95 119.5 . . ? C90 C95 H95 119.5 . . ? O6 C96 H96A 109.5 . . ? O6 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? O6 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 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 N4 Fe1 N1 C14 2.41(14) . . . . ? N3 Fe1 N1 C14 84.66(14) . . . . ? N5 Fe1 N1 C14 -92.95(14) . . . . ? N6 Fe1 N1 C14 -133.7(6) . . . . ? N2 Fe1 N1 C14 179.25(14) . . . . ? N4 Fe1 N1 C15 -177.44(11) . . . . ? N3 Fe1 N1 C15 -95.18(12) . . . . ? N5 Fe1 N1 C15 87.20(12) . . . . ? N6 Fe1 N1 C15 46.4(7) . . . . ? N2 Fe1 N1 C15 -0.59(11) . . . . ? N4 Fe1 N2 C21 -142.9(5) . . . . ? N3 Fe1 N2 C21 -88.78(14) . . . . ? N5 Fe1 N2 C21 86.43(14) . . . . ? N6 Fe1 N2 C21 4.20(15) . . . . ? N1 Fe1 N2 C21 -179.41(15) . . . . ? N4 Fe1 N2 C17 39.2(6) . . . . ? N3 Fe1 N2 C17 93.30(12) . . . . ? N5 Fe1 N2 C17 -91.49(12) . . . . ? N6 Fe1 N2 C17 -173.72(11) . . . . ? N1 Fe1 N2 C17 2.67(11) . . . . ? N4 Fe1 N3 C46 -176.69(14) . . . . ? N5 Fe1 N3 C46 -114.8(6) . . . . ? N6 Fe1 N3 C46 -86.88(13) . . . . ? N1 Fe1 N3 C46 90.06(13) . . . . ? N2 Fe1 N3 C46 7.64(14) . . . . ? N4 Fe1 N3 C47 -1.26(11) . . . . ? N5 Fe1 N3 C47 60.6(6) . . . . ? N6 Fe1 N3 C47 88.55(11) . . . . ? N1 Fe1 N3 C47 -94.51(11) . . . . ? N2 Fe1 N3 C47 -176.93(11) . . . . ? N3 Fe1 N4 C53 -176.62(14) . . . . ? N5 Fe1 N4 C53 8.40(14) . . . . ? N6 Fe1 N4 C53 90.77(13) . . . . ? N1 Fe1 N4 C53 -85.82(13) . . . . ? N2 Fe1 N4 C53 -122.0(6) . . . . ? N3 Fe1 N4 C49 2.21(11) . . . . ? N5 Fe1 N4 C49 -172.77(11) . . . . ? N6 Fe1 N4 C49 -90.40(11) . . . . ? N1 Fe1 N4 C49 93.01(11) . . . . ? N2 Fe1 N4 C49 56.8(6) . . . . ? N4 Fe1 N5 C78 -91.07(14) . . . . ? N3 Fe1 N5 C78 -152.4(5) . . . . ? N6 Fe1 N5 C78 179.44(15) . . . . ? N1 Fe1 N5 C78 2.68(15) . . . . ? N2 Fe1 N5 C78 84.90(14) . . . . ? N4 Fe1 N5 C79 91.15(12) . . . . ? N3 Fe1 N5 C79 29.8(6) . . . . ? N6 Fe1 N5 C79 1.65(11) . . . . ? N1 Fe1 N5 C79 -175.10(12) . . . . ? N2 Fe1 N5 C79 -92.89(12) . . . . ? N4 Fe1 N6 C85 84.35(15) . . . . ? N3 Fe1 N6 C85 2.15(15) . . . . ? N5 Fe1 N6 C85 179.48(15) . . . . ? N1 Fe1 N6 C85 -139.4(6) . . . . ? N2 Fe1 N6 C85 -92.77(15) . . . . ? N4 Fe1 N6 C81 -98.35(12) . . . . ? N3 Fe1 N6 C81 179.45(12) . . . . ? N5 Fe1 N6 C81 -3.22(12) . . . . ? N1 Fe1 N6 C81 37.9(7) . . . . ? N2 Fe1 N6 C81 84.52(12) . . . . ? C7 C2 C3 C4 -0.8(3) . . . . ? C1 O1 C4 C3 -11.4(3) . . . . ? C1 O1 C4 C5 170.31(17) . . . . ? C2 C3 C4 O1 -177.79(19) . . . . ? C2 C3 C4 C5 0.4(3) . . . . ? O1 C4 C5 C6 178.44(17) . . . . ? C3 C4 C5 C6 0.1(3) . . . . ? C4 C5 C6 C7 -0.2(3) . . . . ? C5 C6 C7 C2 -0.1(3) . . . . ? C5 C6 C7 C8 -179.97(17) . . . . ? C3 C2 C7 C6 0.6(3) . . . . ? C3 C2 C7 C8 -179.53(18) . . . . ? C6 C7 C8 C9 126.1(2) . . . . ? C2 C7 C8 C9 -53.8(3) . . . . ? C6 C7 C8 C13 -56.1(3) . . . . ? C2 C7 C8 C13 124.1(2) . . . . ? C13 C8 C9 C10 0.2(3) . . . . ? C7 C8 C9 C10 178.13(19) . . . . ? C8 C9 C10 C11 -0.2(3) . . . . ? C9 C10 C11 C12 -0.4(3) . . . . ? C10 C11 C12 C16 -176.95(19) . . . . ? C10 C11 C12 C13 1.0(3) . . . . ? C16 C12 C13 C14 -0.7(2) . . . . ? C11 C12 C13 C14 -178.79(16) . . . . ? C16 C12 C13 C8 177.00(17) . . . . ? C11 C12 C13 C8 -1.1(3) . . . . ? C9 C8 C13 C12 0.5(3) . . . . ? C7 C8 C13 C12 -177.49(17) . . . . ? C9 C8 C13 C14 178.06(17) . . . . ? C7 C8 C13 C14 0.1(3) . . . . ? C15 N1 C14 C13 1.0(2) . . . . ? Fe1 N1 C14 C13 -178.80(12) . . . . ? C12 C13 C14 N1 -0.3(3) . . . . ? C8 C13 C14 N1 -177.98(16) . . . . ? C14 N1 C15 C16 -0.7(2) . . . . ? Fe1 N1 C15 C16 179.15(13) . . . . ? C14 N1 C15 C17 178.66(14) . . . . ? Fe1 N1 C15 C17 -1.48(18) . . . . ? N1 C15 C16 C12 -0.3(3) . . . . ? C17 C15 C16 C12 -179.63(16) . . . . ? C13 C12 C16 C15 1.0(3) . . . . ? C11 C12 C16 C15 179.05(17) . . . . ? C21 N2 C17 C18 -3.2(2) . . . . ? Fe1 N2 C17 C18 174.97(14) . . . . ? C21 N2 C17 C15 177.70(14) . . . . ? Fe1 N2 C17 C15 -4.15(18) . . . . ? C16 C15 C17 C18 3.9(3) . . . . ? N1 C15 C17 C18 -175.43(16) . . . . ? C16 C15 C17 N2 -176.98(16) . . . . ? N1 C15 C17 N2 3.7(2) . . . . ? N2 C17 C18 C19 2.9(3) . . . . ? C15 C17 C18 C19 -178.08(16) . . . . ? C17 C18 C19 C22 179.80(18) . . . . ? C17 C18 C19 C20 0.3(3) . . . . ? C18 C19 C20 C21 -3.0(2) . . . . ? C22 C19 C20 C21 177.50(17) . . . . ? C18 C19 C20 C25 177.63(16) . . . . ? C22 C19 C20 C25 -1.9(3) . . . . ? C17 N2 C21 C20 0.3(2) . . . . ? Fe1 N2 C21 C20 -177.62(13) . . . . ? C19 C20 C21 N2 2.8(3) . . . . ? C25 C20 C21 N2 -177.83(16) . . . . ? C18 C19 C22 C23 -177.63(19) . . . . ? C20 C19 C22 C23 1.9(3) . . . . ? C19 C22 C23 C24 -0.5(3) . . . . ? C22 C23 C24 C25 -0.9(3) . . . . ? C23 C24 C25 C20 0.9(3) . . . . ? C23 C24 C25 C26 -179.87(18) . . . . ? C21 C20 C25 C24 -178.82(17) . . . . ? C19 C20 C25 C24 0.5(3) . . . . ? C21 C20 C25 C26 1.9(3) . . . . ? C19 C20 C25 C26 -178.71(16) . . . . ? C24 C25 C26 C27 63.1(2) . . . . ? C20 C25 C26 C27 -117.7(2) . . . . ? C24 C25 C26 C31 -112.4(2) . . . . ? C20 C25 C26 C31 66.8(2) . . . . ? C31 C26 C27 C28 1.4(3) . . . . ? C25 C26 C27 C28 -174.32(18) . . . . ? C26 C27 C28 C29 1.2(3) . . . . ? C32 O2 C29 C28 1.2(3) . . . . ? C32 O2 C29 C30 -179.7(2) . . . . ? C27 C28 C29 O2 176.31(19) . . . . ? C27 C28 C29 C30 -2.8(3) . . . . ? O2 C29 C30 C31 -177.3(2) . . . . ? C28 C29 C30 C31 1.9(3) . . . . ? C29 C30 C31 C26 0.7(3) . . . . ? C27 C26 C31 C30 -2.3(3) . . . . ? C25 C26 C31 C30 173.31(19) . . . . ? C39 C34 C35 C36 -1.5(3) . . . . ? C33 O3 C36 C37 -179.1(2) . . . . ? C33 O3 C36 C35 0.8(3) . . . . ? C34 C35 C36 O3 -178.0(2) . . . . ? C34 C35 C36 C37 2.0(3) . . . . ? O3 C36 C37 C38 178.73(19) . . . . ? C35 C36 C37 C38 -1.3(3) . . . . ? C36 C37 C38 C39 0.0(3) . . . . ? C35 C34 C39 C38 0.3(3) . . . . ? C35 C34 C39 C40 179.71(18) . . . . ? C37 C38 C39 C34 0.5(3) . . . . ? C37 C38 C39 C40 -178.89(19) . . . . ? C34 C39 C40 C41 -62.4(3) . . . . ? C38 C39 C40 C41 117.0(2) . . . . ? C34 C39 C40 C45 115.0(2) . . . . ? C38 C39 C40 C45 -65.5(3) . . . . ? C45 C40 C41 C42 1.1(3) . . . . ? C39 C40 C41 C42 178.63(18) . . . . ? C40 C41 C42 C43 -1.7(3) . . . . ? C41 C42 C43 C44 -0.5(3) . . . . ? C42 C43 C44 C48 -175.16(18) . . . . ? C42 C43 C44 C45 3.1(3) . . . . ? C48 C44 C45 C46 -3.3(2) . . . . ? C43 C44 C45 C46 178.29(15) . . . . ? C48 C44 C45 C40 174.65(15) . . . . ? C43 C44 C45 C40 -3.7(2) . . . . ? C41 C40 C45 C46 179.52(17) . . . . ? C39 C40 C45 C46 2.0(3) . . . . ? C41 C40 C45 C44 1.6(3) . . . . ? C39 C40 C45 C44 -175.91(16) . . . . ? C47 N3 C46 C45 1.3(2) . . . . ? Fe1 N3 C46 C45 176.64(12) . . . . ? C44 C45 C46 N3 2.0(2) . . . . ? C40 C45 C46 N3 -175.98(16) . . . . ? C46 N3 C47 C48 -3.2(2) . . . . ? Fe1 N3 C47 C48 -179.04(12) . . . . ? C46 N3 C47 C49 175.98(14) . . . . ? Fe1 N3 C47 C49 0.16(17) . . . . ? N3 C47 C48 C44 1.8(2) . . . . ? C49 C47 C48 C44 -177.35(15) . . . . ? C43 C44 C48 C47 179.91(16) . . . . ? C45 C44 C48 C47 1.6(2) . . . . ? C53 N4 C49 C50 -3.2(2) . . . . ? Fe1 N4 C49 C50 177.91(13) . . . . ? C53 N4 C49 C47 176.23(14) . . . . ? Fe1 N4 C49 C47 -2.70(17) . . . . ? C48 C47 C49 C50 0.2(3) . . . . ? N3 C47 C49 C50 -179.00(15) . . . . ? C48 C47 C49 N4 -179.20(15) . . . . ? N3 C47 C49 N4 1.63(19) . . . . ? N4 C49 C50 C51 2.6(3) . . . . ? C47 C49 C50 C51 -176.68(15) . . . . ? C49 C50 C51 C54 177.56(17) . . . . ? C49 C50 C51 C52 0.3(3) . . . . ? C50 C51 C52 C53 -2.5(2) . . . . ? C54 C51 C52 C53 -179.89(16) . . . . ? C50 C51 C52 C57 175.50(15) . . . . ? C54 C51 C52 C57 -1.9(3) . . . . ? C49 N4 C53 C52 0.8(2) . . . . ? Fe1 N4 C53 C52 179.58(12) . . . . ? C51 C52 C53 N4 2.1(2) . . . . ? C57 C52 C53 N4 -175.92(15) . . . . ? C50 C51 C54 C55 -175.28(18) . . . . ? C52 C51 C54 C55 1.9(3) . . . . ? C51 C54 C55 C56 -0.7(3) . . . . ? C54 C55 C56 C57 -0.8(3) . . . . ? C55 C56 C57 C52 0.8(3) . . . . ? C55 C56 C57 C58 178.30(17) . . . . ? C53 C52 C57 C56 178.43(16) . . . . ? C51 C52 C57 C56 0.5(2) . . . . ? C53 C52 C57 C58 0.9(2) . . . . ? C51 C52 C57 C58 -176.99(16) . . . . ? C56 C57 C58 C63 111.9(2) . . . . ? C52 C57 C58 C63 -70.7(2) . . . . ? C56 C57 C58 C59 -68.4(2) . . . . ? C52 C57 C58 C59 109.0(2) . . . . ? C63 C58 C59 C60 -1.5(3) . . . . ? C57 C58 C59 C60 178.76(19) . . . . ? C58 C59 C60 C61 -0.5(3) . . . . ? C64 O4 C61 C62 -12.4(3) . . . . ? C64 O4 C61 C60 167.3(2) . . . . ? C59 C60 C61 O4 -177.6(2) . . . . ? C59 C60 C61 C62 2.1(3) . . . . ? O4 C61 C62 C63 178.1(2) . . . . ? C60 C61 C62 C63 -1.6(3) . . . . ? C59 C58 C63 C62 2.0(3) . . . . ? C57 C58 C63 C62 -178.25(18) . . . . ? C61 C62 C63 C58 -0.5(3) . . . . ? C71 C66 C67 C68 0.3(3) . . . . ? C65 O5 C68 C69 3.7(3) . . . . ? C65 O5 C68 C67 -175.80(18) . . . . ? C66 C67 C68 O5 -179.36(18) . . . . ? C66 C67 C68 C69 1.1(3) . . . . ? O5 C68 C69 C70 178.92(18) . . . . ? C67 C68 C69 C70 -1.6(3) . . . . ? C68 C69 C70 C71 0.8(3) . . . . ? C69 C70 C71 C66 0.6(3) . . . . ? C69 C70 C71 C72 178.43(18) . . . . ? C67 C66 C71 C70 -1.1(3) . . . . ? C67 C66 C71 C72 -178.89(18) . . . . ? C70 C71 C72 C73 72.5(3) . . . . ? C66 C71 C72 C73 -109.8(2) . . . . ? C70 C71 C72 C77 -105.2(2) . . . . ? C66 C71 C72 C77 72.5(2) . . . . ? C77 C72 C73 C74 0.6(3) . . . . ? C71 C72 C73 C74 -177.1(2) . . . . ? C72 C73 C74 C75 -0.5(4) . . . . ? C73 C74 C75 C76 -0.5(3) . . . . ? C74 C75 C76 C80 179.7(2) . . . . ? C74 C75 C76 C77 1.2(3) . . . . ? C80 C76 C77 C78 -1.5(3) . . . . ? C75 C76 C77 C78 177.02(18) . . . . ? C80 C76 C77 C72 -179.62(17) . . . . ? C75 C76 C77 C72 -1.1(3) . . . . ? C73 C72 C77 C78 -177.85(18) . . . . ? C71 C72 C77 C78 -0.1(3) . . . . ? C73 C72 C77 C76 0.2(3) . . . . ? C71 C72 C77 C76 177.91(17) . . . . ? C79 N5 C78 C77 -0.1(3) . . . . ? Fe1 N5 C78 C77 -177.84(13) . . . . ? C76 C77 C78 N5 0.8(3) . . . . ? C72 C77 C78 N5 178.84(17) . . . . ? C78 N5 C79 C80 0.3(2) . . . . ? Fe1 N5 C79 C80 178.27(14) . . . . ? C78 N5 C79 C81 -177.88(15) . . . . ? Fe1 N5 C79 C81 0.11(18) . . . . ? N5 C79 C80 C76 -1.1(3) . . . . ? C81 C79 C80 C76 176.84(17) . . . . ? C75 C76 C80 C79 -176.75(19) . . . . ? C77 C76 C80 C79 1.7(3) . . . . ? C85 N6 C81 C82 4.3(2) . . . . ? Fe1 N6 C81 C82 -173.30(14) . . . . ? C85 N6 C81 C79 -178.31(15) . . . . ? Fe1 N6 C81 C79 4.13(18) . . . . ? C80 C79 C81 C82 -3.5(3) . . . . ? N5 C79 C81 C82 174.57(16) . . . . ? C80 C79 C81 N6 179.14(16) . . . . ? N5 C79 C81 N6 -2.8(2) . . . . ? N6 C81 C82 C83 0.2(3) . . . . ? C79 C81 C82 C83 -176.94(17) . . . . ? C81 C82 C83 C86 173.91(18) . . . . ? C81 C82 C83 C84 -5.0(3) . . . . ? C86 C83 C84 C85 -173.64(17) . . . . ? C82 C83 C84 C85 5.3(3) . . . . ? C86 C83 C84 C89 3.1(3) . . . . ? C82 C83 C84 C89 -177.97(17) . . . . ? C81 N6 C85 C84 -3.9(3) . . . . ? Fe1 N6 C85 C84 173.32(13) . . . . ? C83 C84 C85 N6 -0.9(3) . . . . ? C89 C84 C85 N6 -177.61(17) . . . . ? C82 C83 C86 C87 -178.5(2) . . . . ? C84 C83 C86 C87 0.4(3) . . . . ? C83 C86 C87 C88 -2.6(3) . . . . ? C86 C87 C88 C89 1.4(3) . . . . ? C87 C88 C89 C84 2.0(3) . . . . ? C87 C88 C89 C90 -178.8(2) . . . . ? C85 C84 C89 C88 172.40(18) . . . . ? C83 C84 C89 C88 -4.2(3) . . . . ? C85 C84 C89 C90 -6.8(3) . . . . ? C83 C84 C89 C90 176.60(17) . . . . ? C88 C89 C90 C91 112.3(2) . . . . ? C84 C89 C90 C91 -68.5(3) . . . . ? C88 C89 C90 C95 -66.8(3) . . . . ? C84 C89 C90 C95 112.4(2) . . . . ? C95 C90 C91 C92 1.5(3) . . . . ? C89 C90 C91 C92 -177.67(18) . . . . ? C90 C91 C92 C93 -0.6(3) . . . . ? C96 O6 C93 C94 175.6(2) . . . . ? C96 O6 C93 C92 -4.6(3) . . . . ? C91 C92 C93 O6 179.47(19) . . . . ? C91 C92 C93 C94 -0.7(3) . . . . ? O6 C93 C94 C95 -179.0(2) . . . . ? C92 C93 C94 C95 1.2(4) . . . . ? C93 C94 C95 C90 -0.2(4) . . . . ? C91 C90 C95 C94 -1.1(3) . . . . ? C89 C90 C95 C94 178.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.381 _refine_diff_density_min -0.553 _refine_diff_density_rms 0.049