# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Hevia, Eva' 'Kennedy, A R' 'McCall, Matthew' _publ_contact_author_name 'Dr Eva Hevia' _publ_contact_author_email eva.hevia@strath.ac.uk _publ_section_title ; Assessing the reactivity of sodium zincate [(TMEDA)Na(TMP)ZntBu2] towards benzoylferrocene: deprotonative metalation vs alkylation reactions ; # Attachment '- FinalCIF.cif' data_mm2 _database_code_depnum_ccdc_archive 'CCDC 838243' #TrackingRef '- FinalCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C36 H56 Fe N3 Na O Zn' _chemical_formula_sum 'C36 H56 Fe N3 Na O Zn' _chemical_formula_weight 691.05 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' Na Na 0.0362 0.0249 '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' Zn Zn 0.2839 1.4301 '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 21/c' 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 16.5928(8) _cell_length_b 11.8192(4) _cell_length_c 19.0005(8) _cell_angle_alpha 90.00 _cell_angle_beta 111.772(5) _cell_angle_gamma 90.00 _cell_volume 3460.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 4729 _cell_measurement_theta_min 2.6383 _cell_measurement_theta_max 29.6303 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1472 _exptl_absorpt_coefficient_mu 1.157 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.89645 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20669 _diffrn_reflns_av_R_equivalents 0.0648 _diffrn_reflns_av_sigmaI/netI 0.1570 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 28.00 _reflns_number_total 8165 _reflns_number_gt 4235 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0259P)^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 8165 _refine_ls_number_parameters 395 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.1137 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.0771 _refine_ls_wR_factor_gt 0.0690 _refine_ls_goodness_of_fit_ref 0.787 _refine_ls_restrained_S_all 0.788 _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 Zn1 Zn 0.21008(2) 0.09544(3) 0.05210(2) 0.01970(10) Uani 1 1 d . A . Fe1 Fe 0.28558(3) -0.07044(3) 0.21431(2) 0.02453(13) Uani 1 1 d . A . Na1 Na 0.22838(7) 0.06165(8) -0.09720(6) 0.0230(3) Uani 1 1 d . . . O1 O 0.22562(12) -0.04292(14) -0.00051(10) 0.0172(5) Uani 1 1 d . A . N1 N 0.23228(15) 0.21784(18) -0.00513(13) 0.0195(6) Uani 1 1 d . A . C1 C 0.4094(2) -0.0739(3) 0.21500(18) 0.0368(9) Uani 1 1 d . . . H1 H 0.4248 -0.0883 0.1724 0.044 Uiso 1 1 calc R . . C2 C 0.4002(2) -0.1555(3) 0.2659(2) 0.0402(9) Uani 1 1 d . . . H2 H 0.4092 -0.2346 0.2637 0.048 Uiso 1 1 calc R . . C3 C 0.3914(2) 0.0332(3) 0.23926(19) 0.0388(9) Uani 1 1 d . . . H3 H 0.3935 0.1040 0.2163 0.047 Uiso 1 1 calc R . . C4 C 0.3698(2) 0.0161(3) 0.3035(2) 0.0396(9) Uani 1 1 d . . . H4 H 0.3539 0.0735 0.3309 0.048 Uiso 1 1 calc R . . C5 C 0.3757(2) -0.1003(3) 0.32020(18) 0.0392(9) Uani 1 1 d . . . H5 H 0.3650 -0.1352 0.3609 0.047 Uiso 1 1 calc R . . C6 C 0.18844(19) -0.1843(2) 0.16520(17) 0.0227(8) Uani 1 1 d . . . H6 H 0.1942 -0.2643 0.1685 0.027 Uiso 1 1 calc R . . C7 C 0.1679(2) -0.1131(2) 0.21675(17) 0.0294(8) Uani 1 1 d . . . H7 H 0.1577 -0.1367 0.2605 0.035 Uiso 1 1 calc R . . C8 C 0.16562(19) -0.0014(2) 0.19072(17) 0.0260(8) Uani 1 1 d . A . H8 H 0.1535 0.0633 0.2147 0.031 Uiso 1 1 calc R . . C9 C 0.18393(19) 0.0009(2) 0.12371(17) 0.0196(7) Uani 1 1 d . . . C10 C 0.19887(18) -0.1146(2) 0.10759(16) 0.0183(7) Uani 1 1 d . A . C11 C 0.29868(19) -0.2172(2) 0.05112(16) 0.0179(7) Uani 1 1 d . A . C12 C 0.3535(2) -0.1930(2) 0.01292(17) 0.0229(8) Uani 1 1 d . . . H12 H 0.3409 -0.1298 -0.0203 0.028 Uiso 1 1 calc R . . C13 C 0.4257(2) -0.2580(3) 0.02169(18) 0.0305(8) Uani 1 1 d . . . H13 H 0.4610 -0.2403 -0.0064 0.037 Uiso 1 1 calc R . . C14 C 0.4469(2) -0.3483(3) 0.07095(19) 0.0310(8) Uani 1 1 d . . . H14 H 0.4962 -0.3937 0.0769 0.037 Uiso 1 1 calc R . . C15 C 0.3957(2) -0.3712(2) 0.11110(18) 0.0268(8) Uani 1 1 d . . . H15 H 0.4111 -0.4315 0.1467 0.032 Uiso 1 1 calc R . . C16 C 0.3217(2) -0.3086(2) 0.10114(17) 0.0229(8) Uani 1 1 d . . . H16 H 0.2862 -0.3281 0.1287 0.027 Uiso 1 1 calc R . . C17 C 0.13348(19) -0.2096(2) -0.02367(17) 0.0198(7) Uani 1 1 d . A . C18 C 0.1107(2) -0.3184(2) 0.00831(18) 0.0292(8) Uani 1 1 d . . . H18A H 0.0912 -0.2997 0.0497 0.044 Uiso 1 1 calc R . . H18B H 0.1620 -0.3671 0.0276 0.044 Uiso 1 1 calc R . . H18C H 0.0642 -0.3582 -0.0318 0.044 Uiso 1 1 calc R . . C19 C 0.05522(19) -0.1302(2) -0.04648(17) 0.0266(8) Uani 1 1 d . . . H19A H 0.0031 -0.1712 -0.0783 0.040 Uiso 1 1 calc R . . H19B H 0.0651 -0.0660 -0.0749 0.040 Uiso 1 1 calc R . . H19C H 0.0473 -0.1024 -0.0009 0.040 Uiso 1 1 calc R . . C20 C 0.1527(2) -0.2415(2) -0.09413(17) 0.0306(8) Uani 1 1 d . . . H20A H 0.1965 -0.3015 -0.0812 0.046 Uiso 1 1 calc R . . H20B H 0.1744 -0.1749 -0.1123 0.046 Uiso 1 1 calc R . . H20C H 0.0993 -0.2683 -0.1340 0.046 Uiso 1 1 calc R . . C21 C 0.21609(19) -0.1444(2) 0.03515(16) 0.0177(7) Uani 1 1 d . . . C22 C 0.3196(2) 0.2669(2) 0.03143(17) 0.0231(8) Uani 1 1 d . . . C23 C 0.1594(2) 0.2979(2) -0.03734(18) 0.0264(8) Uani 1 1 d . . . C24 C 0.3380(2) 0.3548(2) -0.02035(18) 0.0280(8) Uani 1 1 d . A . H24A H 0.3933 0.3937 0.0082 0.034 Uiso 1 1 calc R . . H24B H 0.3448 0.3154 -0.0638 0.034 Uiso 1 1 calc R . . C25 C 0.1797(2) 0.3833(2) -0.08913(18) 0.0310(9) Uani 1 1 d . A . H25A H 0.1805 0.3436 -0.1348 0.037 Uiso 1 1 calc R . . H25B H 0.1331 0.4409 -0.1059 0.037 Uiso 1 1 calc R . . C26 C 0.2664(2) 0.4421(2) -0.05003(18) 0.0328(9) Uani 1 1 d . . . H26A H 0.2786 0.4928 -0.0864 0.039 Uiso 1 1 calc R A . H26B H 0.2641 0.4887 -0.0075 0.039 Uiso 1 1 calc R . . C27 C 0.3851(2) 0.1697(2) 0.04471(18) 0.0285(8) Uani 1 1 d . A . H27A H 0.3726 0.1110 0.0756 0.043 Uiso 1 1 calc R . . H27B H 0.4440 0.1987 0.0712 0.043 Uiso 1 1 calc R . . H27C H 0.3806 0.1375 -0.0041 0.043 Uiso 1 1 calc R . . C28 C 0.1323(2) 0.3606(2) 0.02161(19) 0.0359(9) Uani 1 1 d . A . H28A H 0.1227 0.3056 0.0563 0.054 Uiso 1 1 calc R . . H28B H 0.0785 0.4028 -0.0044 0.054 Uiso 1 1 calc R . . H28C H 0.1783 0.4133 0.0504 0.054 Uiso 1 1 calc R . . C29 C 0.0806(2) 0.2263(2) -0.08493(19) 0.0341(9) Uani 1 1 d . A . H29A H 0.0937 0.1868 -0.1248 0.051 Uiso 1 1 calc R . . H29B H 0.0303 0.2757 -0.1081 0.051 Uiso 1 1 calc R . . H29C H 0.0678 0.1708 -0.0522 0.051 Uiso 1 1 calc R . . C30 C 0.3378(2) 0.3207(2) 0.10991(17) 0.0320(9) Uani 1 1 d . A . H30A H 0.3061 0.3923 0.1036 0.048 Uiso 1 1 calc R . . H30B H 0.4001 0.3348 0.1350 0.048 Uiso 1 1 calc R . . H30C H 0.3186 0.2690 0.1409 0.048 Uiso 1 1 calc R . . N2 N 0.3154(5) 0.0404(5) -0.1802(4) 0.027(3) Uiso 0.50 1 d PD A 1 N3 N 0.1170(4) 0.0581(5) -0.2339(4) 0.030(2) Uiso 0.50 1 d PD A 1 C33 C 0.3807(6) 0.1272(7) -0.1731(6) 0.045(3) Uiso 0.50 1 d PD A 1 H33A H 0.4115 0.1089 -0.2068 0.068 Uiso 0.50 1 calc PR A 1 H33B H 0.4222 0.1299 -0.1206 0.068 Uiso 0.50 1 calc PR A 1 H33C H 0.3523 0.2010 -0.1871 0.068 Uiso 0.50 1 calc PR A 1 C34 C 0.3608(5) -0.0681(5) -0.1629(5) 0.055(2) Uiso 0.50 1 d PD A 1 H34A H 0.3183 -0.1297 -0.1736 0.082 Uiso 0.50 1 calc PR A 1 H34B H 0.3987 -0.0701 -0.1092 0.082 Uiso 0.50 1 calc PR A 1 H34C H 0.3958 -0.0774 -0.1942 0.082 Uiso 0.50 1 calc PR A 1 C35 C 0.0991(6) 0.1710(6) -0.2717(5) 0.043(2) Uiso 0.50 1 d PD A 1 H35A H 0.1536 0.2131 -0.2588 0.064 Uiso 0.50 1 calc PR A 1 H35B H 0.0592 0.2133 -0.2544 0.064 Uiso 0.50 1 calc PR A 1 H35C H 0.0729 0.1607 -0.3267 0.064 Uiso 0.50 1 calc PR A 1 C31 C 0.2547(4) 0.0373(5) -0.2597(4) 0.0228(15) Uiso 0.50 1 d PD A 1 H31A H 0.2803 -0.0093 -0.2894 0.027 Uiso 0.50 1 calc PR A 1 H31B H 0.2473 0.1151 -0.2806 0.027 Uiso 0.50 1 calc PR A 1 C36 C 0.0366(4) -0.0010(5) -0.2435(4) 0.0413(19) Uiso 0.50 1 d PD A 1 H36A H 0.0018 -0.0089 -0.2977 0.062 Uiso 0.50 1 calc PR A 1 H36B H 0.0038 0.0423 -0.2190 0.062 Uiso 0.50 1 calc PR A 1 H36C H 0.0500 -0.0762 -0.2203 0.062 Uiso 0.50 1 calc PR A 1 C32 C 0.1667(4) -0.0099(5) -0.2695(4) 0.0301(17) Uiso 0.50 1 d PD A 1 H32A H 0.1319 -0.0166 -0.3244 0.036 Uiso 0.50 1 calc PR A 1 H32B H 0.1745 -0.0871 -0.2477 0.036 Uiso 0.50 1 calc PR A 1 N2A N 0.3344(5) 0.0366(5) -0.1662(4) 0.025(3) Uiso 0.50 1 d PD A 2 N3A N 0.1348(4) 0.0511(5) -0.2428(4) 0.026(2) Uiso 0.50 1 d PD A 2 C31A C 0.2800(4) -0.0200(5) -0.2365(3) 0.0258(16) Uiso 0.50 1 d PD A 2 H31C H 0.2646 -0.0963 -0.2239 0.031 Uiso 0.50 1 calc PR A 2 H31D H 0.3141 -0.0298 -0.2692 0.031 Uiso 0.50 1 calc PR A 2 C32A C 0.1981(4) 0.0432(5) -0.2800(4) 0.0246(16) Uiso 0.50 1 d PD A 2 H32C H 0.2139 0.1209 -0.2897 0.029 Uiso 0.50 1 calc PR A 2 H32D H 0.1698 0.0059 -0.3298 0.029 Uiso 0.50 1 calc PR A 2 C33A C 0.3624(6) 0.1499(6) -0.1813(6) 0.028(2) Uiso 0.50 1 d PD A 2 H33D H 0.3886 0.1436 -0.2197 0.043 Uiso 0.50 1 calc PR A 2 H33E H 0.4052 0.1807 -0.1344 0.043 Uiso 0.50 1 calc PR A 2 H33F H 0.3121 0.2003 -0.1998 0.043 Uiso 0.50 1 calc PR A 2 C34A C 0.4098(4) -0.0349(5) -0.1286(4) 0.0280(17) Uiso 0.50 1 d PD A 2 H34D H 0.3907 -0.1080 -0.1162 0.042 Uiso 0.50 1 calc PR A 2 H34E H 0.4479 0.0021 -0.0820 0.042 Uiso 0.50 1 calc PR A 2 H34F H 0.4416 -0.0467 -0.1624 0.042 Uiso 0.50 1 calc PR A 2 C35A C 0.0723(5) 0.1420(6) -0.2771(5) 0.043(3) Uiso 0.50 1 d PD A 2 H35D H 0.1029 0.2146 -0.2699 0.064 Uiso 0.50 1 calc PR A 2 H35E H 0.0294 0.1449 -0.2530 0.064 Uiso 0.50 1 calc PR A 2 H35F H 0.0428 0.1274 -0.3315 0.064 Uiso 0.50 1 calc PR A 2 C36A C 0.0847(5) -0.0540(5) -0.2549(4) 0.050(2) Uiso 0.50 1 d PD A 2 H36D H 0.0508 -0.0635 -0.3091 0.074 Uiso 0.50 1 calc PR A 2 H36E H 0.0453 -0.0506 -0.2271 0.074 Uiso 0.50 1 calc PR A 2 H36F H 0.1244 -0.1181 -0.2365 0.074 Uiso 0.50 1 calc PR A 2 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 Zn1 0.0274(2) 0.01631(18) 0.0182(2) 0.00070(16) 0.01179(17) 0.00050(18) Fe1 0.0306(3) 0.0281(3) 0.0149(3) 0.0009(2) 0.0084(2) 0.0003(2) Na1 0.0295(7) 0.0239(6) 0.0172(7) 0.0001(5) 0.0104(6) 0.0001(5) O1 0.0239(12) 0.0150(10) 0.0144(12) 0.0033(8) 0.0090(10) 0.0006(9) N1 0.0188(16) 0.0204(14) 0.0202(16) 0.0040(11) 0.0082(13) 0.0042(12) C1 0.026(2) 0.065(3) 0.0146(19) -0.0076(18) 0.0015(16) -0.0017(19) C2 0.034(2) 0.045(2) 0.029(2) -0.0039(18) -0.003(2) 0.0086(18) C3 0.031(2) 0.051(2) 0.025(2) -0.0007(17) -0.0004(19) -0.0139(18) C4 0.046(3) 0.042(2) 0.027(2) -0.0093(17) 0.010(2) -0.0012(19) C5 0.047(2) 0.048(2) 0.017(2) 0.0090(17) 0.0055(18) 0.006(2) C6 0.030(2) 0.0190(17) 0.0208(19) 0.0051(13) 0.0117(17) -0.0004(14) C7 0.040(2) 0.031(2) 0.023(2) 0.0039(15) 0.0188(18) 0.0014(16) C8 0.031(2) 0.0276(18) 0.024(2) -0.0012(14) 0.0155(18) 0.0036(15) C9 0.0206(19) 0.0163(16) 0.022(2) -0.0009(13) 0.0087(16) 0.0004(13) C10 0.0178(18) 0.0190(17) 0.0175(18) -0.0001(13) 0.0056(15) -0.0021(13) C11 0.0180(18) 0.0140(15) 0.0189(18) -0.0062(12) 0.0034(15) -0.0050(13) C12 0.025(2) 0.0255(18) 0.0197(19) 0.0046(13) 0.0100(17) 0.0033(15) C13 0.023(2) 0.041(2) 0.031(2) 0.0011(16) 0.0137(18) 0.0002(17) C14 0.022(2) 0.0299(19) 0.038(2) -0.0039(16) 0.0074(19) 0.0049(16) C15 0.027(2) 0.0188(17) 0.031(2) 0.0021(14) 0.0065(18) 0.0015(15) C16 0.024(2) 0.0206(17) 0.025(2) 0.0033(14) 0.0103(17) 0.0000(15) C17 0.0225(19) 0.0167(16) 0.0188(19) -0.0010(13) 0.0061(16) 0.0021(14) C18 0.024(2) 0.0258(18) 0.032(2) -0.0030(15) 0.0037(18) -0.0044(15) C19 0.0214(19) 0.0257(18) 0.029(2) -0.0021(14) 0.0047(17) -0.0014(14) C20 0.026(2) 0.0330(19) 0.027(2) -0.0121(15) 0.0037(18) -0.0040(16) C21 0.0251(19) 0.0150(15) 0.0145(18) 0.0002(12) 0.0091(16) 0.0012(14) C22 0.024(2) 0.0231(17) 0.022(2) 0.0007(14) 0.0078(17) 0.0001(15) C23 0.028(2) 0.0197(17) 0.034(2) 0.0063(15) 0.0149(18) 0.0021(15) C24 0.038(2) 0.0237(17) 0.028(2) -0.0032(15) 0.0183(18) -0.0041(16) C25 0.040(2) 0.0229(18) 0.035(2) 0.0140(15) 0.0199(19) 0.0109(16) C26 0.049(2) 0.0226(17) 0.036(2) 0.0083(15) 0.027(2) 0.0004(17) C27 0.027(2) 0.0329(18) 0.028(2) 0.0013(15) 0.0119(17) 0.0001(16) C28 0.042(2) 0.0236(18) 0.054(3) 0.0056(16) 0.033(2) 0.0079(16) C29 0.033(2) 0.0318(19) 0.040(2) 0.0108(16) 0.0158(19) 0.0079(17) C30 0.039(2) 0.0308(19) 0.026(2) -0.0037(15) 0.0119(19) -0.0087(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 N1 1.926(2) . ? Zn1 C9 1.930(3) . ? Zn1 O1 1.9827(17) . ? Zn1 Na1 2.9896(11) . ? Fe1 C4 2.028(3) . ? Fe1 C7 2.033(3) . ? Fe1 C6 2.040(3) . ? Fe1 C8 2.041(3) . ? Fe1 C5 2.044(3) . ? Fe1 C3 2.047(3) . ? Fe1 C1 2.050(3) . ? Fe1 C2 2.051(3) . ? Fe1 C10 2.071(3) . ? Fe1 C9 2.089(3) . ? Na1 O1 2.229(2) . ? Na1 N2 2.514(8) . ? Na1 N1 2.527(2) . ? Na1 N3 2.569(7) . ? Na1 N2A 2.572(8) . ? Na1 N3A 2.625(7) . ? O1 C21 1.415(3) . ? N1 C22 1.474(4) . ? N1 C23 1.478(3) . ? C1 C2 1.413(4) . ? C1 C3 1.417(4) . ? C1 H1 0.9500 . ? C2 C5 1.402(4) . ? C2 H2 0.9500 . ? C3 C4 1.408(4) . ? C3 H3 0.9500 . ? C4 C5 1.407(4) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.425(4) . ? C6 C10 1.431(4) . ? C6 H6 0.9500 . ? C7 C8 1.405(4) . ? C7 H7 0.9500 . ? C8 C9 1.415(4) . ? C8 H8 0.9500 . ? C9 C10 1.440(4) . ? C10 C21 1.547(4) . ? C11 C12 1.387(4) . ? C11 C16 1.396(4) . ? C11 C21 1.549(4) . ? C12 C13 1.381(4) . ? C12 H12 0.9500 . ? C13 C14 1.376(4) . ? C13 H13 0.9500 . ? C14 C15 1.364(4) . ? C14 H14 0.9500 . ? C15 C16 1.385(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.528(4) . ? C17 C19 1.529(4) . ? C17 C20 1.534(4) . ? C17 C21 1.608(4) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C22 C24 1.537(4) . ? C22 C27 1.537(4) . ? C22 C30 1.544(4) . ? C23 C25 1.532(4) . ? C23 C29 1.537(4) . ? C23 C28 1.543(4) . ? C24 C26 1.515(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.520(4) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? N2 C34 1.462(7) . ? N2 C33 1.463(7) . ? N2 C31 1.473(7) . ? N3 C36 1.456(6) . ? N3 C32 1.482(7) . ? N3 C35 1.492(7) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C31 C32 1.510(6) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? N2A C34A 1.458(7) . ? N2A C31A 1.467(7) . ? N2A C33A 1.480(7) . ? N3A C36A 1.465(7) . ? N3A C35A 1.468(7) . ? N3A C32A 1.472(7) . ? C31A C32A 1.502(6) . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 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 N1 Zn1 C9 166.66(11) . . ? N1 Zn1 O1 104.30(8) . . ? C9 Zn1 O1 89.03(10) . . ? N1 Zn1 Na1 57.08(7) . . ? C9 Zn1 Na1 136.05(8) . . ? O1 Zn1 Na1 48.20(5) . . ? C4 Fe1 C7 118.42(13) . . ? C4 Fe1 C6 153.80(13) . . ? C7 Fe1 C6 40.94(11) . . ? C4 Fe1 C8 107.19(13) . . ? C7 Fe1 C8 40.35(11) . . ? C6 Fe1 C8 67.82(12) . . ? C4 Fe1 C5 40.45(12) . . ? C7 Fe1 C5 107.03(13) . . ? C6 Fe1 C5 120.11(13) . . ? C8 Fe1 C5 125.67(13) . . ? C4 Fe1 C3 40.42(12) . . ? C7 Fe1 C3 153.04(13) . . ? C6 Fe1 C3 164.73(13) . . ? C8 Fe1 C3 119.63(13) . . ? C5 Fe1 C3 67.92(13) . . ? C4 Fe1 C1 68.07(13) . . ? C7 Fe1 C1 164.40(13) . . ? C6 Fe1 C1 127.54(13) . . ? C8 Fe1 C1 154.53(13) . . ? C5 Fe1 C1 67.95(13) . . ? C3 Fe1 C1 40.48(12) . . ? C4 Fe1 C2 67.58(13) . . ? C7 Fe1 C2 126.54(13) . . ? C6 Fe1 C2 109.30(13) . . ? C8 Fe1 C2 163.09(14) . . ? C5 Fe1 C2 40.05(12) . . ? C3 Fe1 C2 67.63(14) . . ? C1 Fe1 C2 40.32(12) . . ? C4 Fe1 C10 163.35(12) . . ? C7 Fe1 C10 68.63(11) . . ? C6 Fe1 C10 40.72(10) . . ? C8 Fe1 C10 67.60(11) . . ? C5 Fe1 C10 155.40(12) . . ? C3 Fe1 C10 127.02(12) . . ? C1 Fe1 C10 109.37(12) . . ? C2 Fe1 C10 121.92(12) . . ? C4 Fe1 C9 125.47(12) . . ? C7 Fe1 C9 68.31(11) . . ? C6 Fe1 C9 68.27(11) . . ? C8 Fe1 C9 40.04(11) . . ? C5 Fe1 C9 162.40(12) . . ? C3 Fe1 C9 108.06(12) . . ? C1 Fe1 C9 120.94(12) . . ? C2 Fe1 C9 156.03(13) . . ? C10 Fe1 C9 40.50(10) . . ? O1 Na1 N2 130.83(16) . . ? O1 Na1 N1 80.66(7) . . ? N2 Na1 N1 129.33(16) . . ? O1 Na1 N3 126.67(15) . . ? N2 Na1 N3 74.3(2) . . ? N1 Na1 N3 122.39(14) . . ? O1 Na1 N2A 125.69(16) . . ? N2 Na1 N2A 7.4(2) . . ? N1 Na1 N2A 126.17(15) . . ? N3 Na1 N2A 81.6(2) . . ? O1 Na1 N3A 131.09(14) . . ? N2 Na1 N3A 65.6(2) . . ? N1 Na1 N3A 128.10(15) . . ? N3 Na1 N3A 8.7(2) . . ? N2A Na1 N3A 72.9(2) . . ? O1 Na1 Zn1 41.54(5) . . ? N2 Na1 Zn1 153.19(17) . . ? N1 Na1 Zn1 39.76(5) . . ? N3 Na1 Zn1 132.32(15) . . ? N2A Na1 Zn1 145.95(16) . . ? N3A Na1 Zn1 141.03(15) . . ? C21 O1 Zn1 113.54(14) . . ? C21 O1 Na1 154.80(16) . . ? Zn1 O1 Na1 90.26(7) . . ? C22 N1 C23 117.0(2) . . ? C22 N1 Zn1 112.96(18) . . ? C23 N1 Zn1 114.59(18) . . ? C22 N1 Na1 112.46(16) . . ? C23 N1 Na1 111.97(18) . . ? Zn1 N1 Na1 83.16(8) . . ? C2 C1 C3 107.3(3) . . ? C2 C1 Fe1 69.89(19) . . ? C3 C1 Fe1 69.67(19) . . ? C2 C1 H1 126.3 . . ? C3 C1 H1 126.3 . . ? Fe1 C1 H1 125.7 . . ? C5 C2 C1 108.7(3) . . ? C5 C2 Fe1 69.69(19) . . ? C1 C2 Fe1 69.79(19) . . ? C5 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? Fe1 C2 H2 126.4 . . ? C4 C3 C1 107.8(3) . . ? C4 C3 Fe1 69.04(19) . . ? C1 C3 Fe1 69.85(19) . . ? C4 C3 H3 126.1 . . ? C1 C3 H3 126.1 . . ? Fe1 C3 H3 126.6 . . ? C5 C4 C3 108.5(3) . . ? C5 C4 Fe1 70.38(19) . . ? C3 C4 Fe1 70.54(19) . . ? C5 C4 H4 125.7 . . ? C3 C4 H4 125.7 . . ? Fe1 C4 H4 124.9 . . ? C2 C5 C4 107.7(3) . . ? C2 C5 Fe1 70.26(19) . . ? C4 C5 Fe1 69.17(19) . . ? C2 C5 H5 126.2 . . ? C4 C5 H5 126.2 . . ? Fe1 C5 H5 126.0 . . ? C7 C6 C10 108.3(2) . . ? C7 C6 Fe1 69.27(17) . . ? C10 C6 Fe1 70.80(16) . . ? C7 C6 H6 125.9 . . ? C10 C6 H6 125.9 . . ? Fe1 C6 H6 125.7 . . ? C8 C7 C6 107.1(3) . . ? C8 C7 Fe1 70.12(17) . . ? C6 C7 Fe1 69.79(17) . . ? C8 C7 H7 126.4 . . ? C6 C7 H7 126.4 . . ? Fe1 C7 H7 125.3 . . ? C7 C8 C9 110.4(3) . . ? C7 C8 Fe1 69.53(17) . . ? C9 C8 Fe1 71.82(17) . . ? C7 C8 H8 124.8 . . ? C9 C8 H8 124.8 . . ? Fe1 C8 H8 125.4 . . ? C8 C9 C10 106.5(2) . . ? C8 C9 Zn1 145.6(2) . . ? C10 C9 Zn1 107.29(19) . . ? C8 C9 Fe1 68.14(17) . . ? C10 C9 Fe1 69.08(16) . . ? Zn1 C9 Fe1 119.38(14) . . ? C6 C10 C9 107.7(2) . . ? C6 C10 C21 131.6(2) . . ? C9 C10 C21 120.6(2) . . ? C6 C10 Fe1 68.48(17) . . ? C9 C10 Fe1 70.43(17) . . ? C21 C10 Fe1 129.66(19) . . ? C12 C11 C16 116.7(3) . . ? C12 C11 C21 119.2(3) . . ? C16 C11 C21 124.2(3) . . ? C13 C12 C11 122.0(3) . . ? C13 C12 H12 119.0 . . ? C11 C12 H12 119.0 . . ? C14 C13 C12 120.3(3) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C15 C14 C13 118.7(3) . . ? C15 C14 H14 120.7 . . ? C13 C14 H14 120.7 . . ? C14 C15 C16 121.5(3) . . ? C14 C15 H15 119.3 . . ? C16 C15 H15 119.3 . . ? C15 C16 C11 120.7(3) . . ? C15 C16 H16 119.6 . . ? C11 C16 H16 119.6 . . ? C18 C17 C19 108.7(2) . . ? C18 C17 C20 107.6(2) . . ? C19 C17 C20 109.4(2) . . ? C18 C17 C21 113.6(2) . . ? C19 C17 C21 108.5(2) . . ? C20 C17 C21 108.9(2) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O1 C21 C10 108.8(2) . . ? O1 C21 C11 108.4(2) . . ? C10 C21 C11 113.2(2) . . ? O1 C21 C17 106.9(2) . . ? C10 C21 C17 109.7(2) . . ? C11 C21 C17 109.5(2) . . ? N1 C22 C24 111.0(2) . . ? N1 C22 C27 107.2(2) . . ? C24 C22 C27 108.3(2) . . ? N1 C22 C30 115.0(2) . . ? C24 C22 C30 109.0(2) . . ? C27 C22 C30 106.0(3) . . ? N1 C23 C25 110.3(2) . . ? N1 C23 C29 106.1(2) . . ? C25 C23 C29 109.1(3) . . ? N1 C23 C28 114.9(3) . . ? C25 C23 C28 110.1(2) . . ? C29 C23 C28 106.2(2) . . ? C26 C24 C22 112.6(2) . . ? C26 C24 H24A 109.1 . . ? C22 C24 H24A 109.1 . . ? C26 C24 H24B 109.1 . . ? C22 C24 H24B 109.1 . . ? H24A C24 H24B 107.8 . . ? C26 C25 C23 112.4(3) . . ? C26 C25 H25A 109.1 . . ? C23 C25 H25A 109.1 . . ? C26 C25 H25B 109.1 . . ? C23 C25 H25B 109.1 . . ? H25A C25 H25B 107.9 . . ? C24 C26 C25 109.8(2) . . ? C24 C26 H26A 109.7 . . ? C25 C26 H26A 109.7 . . ? C24 C26 H26B 109.7 . . ? C25 C26 H26B 109.7 . . ? H26A C26 H26B 108.2 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C23 C29 H29A 109.5 . . ? C23 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C23 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C22 C30 H30A 109.5 . . ? C22 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C22 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C34 N2 C33 107.0(6) . . ? C34 N2 C31 108.0(6) . . ? C33 N2 C31 108.3(7) . . ? C34 N2 Na1 108.3(5) . . ? C33 N2 Na1 116.8(6) . . ? C31 N2 Na1 108.3(4) . . ? C36 N3 C32 108.7(5) . . ? C36 N3 C35 111.0(6) . . ? C32 N3 C35 108.1(6) . . ? C36 N3 Na1 114.6(4) . . ? C32 N3 Na1 99.0(4) . . ? C35 N3 Na1 114.3(5) . . ? N2 C31 C32 113.4(5) . . ? N2 C31 H31A 108.9 . . ? C32 C31 H31A 108.9 . . ? N2 C31 H31B 108.9 . . ? C32 C31 H31B 108.9 . . ? H31A C31 H31B 107.7 . . ? N3 C32 C31 114.8(5) . . ? N3 C32 H32A 108.6 . . ? C31 C32 H32A 108.6 . . ? N3 C32 H32B 108.6 . . ? C31 C32 H32B 108.6 . . ? H32A C32 H32B 107.5 . . ? C34A N2A C31A 108.0(5) . . ? C34A N2A C33A 110.2(6) . . ? C31A N2A C33A 111.6(6) . . ? C34A N2A Na1 116.2(5) . . ? C31A N2A Na1 102.1(4) . . ? C33A N2A Na1 108.5(5) . . ? C36A N3A C35A 106.5(6) . . ? C36A N3A C32A 109.6(6) . . ? C35A N3A C32A 110.2(6) . . ? C36A N3A Na1 106.6(4) . . ? C35A N3A Na1 118.6(5) . . ? C32A N3A Na1 105.1(4) . . ? N2A C31A C32A 113.6(5) . . ? N2A C31A H31C 108.9 . . ? C32A C31A H31C 108.9 . . ? N2A C31A H31D 108.9 . . ? C32A C31A H31D 108.9 . . ? H31C C31A H31D 107.7 . . ? N3A C32A C31A 115.4(5) . . ? N3A C32A H32C 108.4 . . ? C31A C32A H32C 108.4 . . ? N3A C32A H32D 108.4 . . ? C31A C32A H32D 108.4 . . ? H32C C32A H32D 107.5 . . ? N2A C33A H33D 109.5 . . ? N2A C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? N2A C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? N2A C34A H34D 109.5 . . ? N2A C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? N2A C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? N3A C35A H35D 109.5 . . ? N3A C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? N3A C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? N3A C36A H36D 109.5 . . ? N3A C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? N3A C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 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 N1 Zn1 Na1 O1 166.83(11) . . . . ? C9 Zn1 Na1 O1 -16.23(15) . . . . ? N1 Zn1 Na1 N2 79.6(3) . . . . ? C9 Zn1 Na1 N2 -103.5(3) . . . . ? O1 Zn1 Na1 N2 -87.3(3) . . . . ? C9 Zn1 Na1 N1 176.94(16) . . . . ? O1 Zn1 Na1 N1 -166.83(11) . . . . ? N1 Zn1 Na1 N3 -92.2(2) . . . . ? C9 Zn1 Na1 N3 84.7(2) . . . . ? O1 Zn1 Na1 N3 100.97(19) . . . . ? N1 Zn1 Na1 N2A 82.5(3) . . . . ? C9 Zn1 Na1 N2A -100.6(3) . . . . ? O1 Zn1 Na1 N2A -84.3(3) . . . . ? N1 Zn1 Na1 N3A -92.8(2) . . . . ? C9 Zn1 Na1 N3A 84.2(2) . . . . ? O1 Zn1 Na1 N3A 100.4(2) . . . . ? N1 Zn1 O1 C21 177.15(18) . . . . ? C9 Zn1 O1 C21 -2.65(19) . . . . ? Na1 Zn1 O1 C21 -171.5(2) . . . . ? N1 Zn1 O1 Na1 -11.38(10) . . . . ? C9 Zn1 O1 Na1 168.81(10) . . . . ? N2 Na1 O1 C21 -55.2(5) . . . . ? N1 Na1 O1 C21 169.8(4) . . . . ? N3 Na1 O1 C21 46.2(5) . . . . ? N2A Na1 O1 C21 -62.0(5) . . . . ? N3A Na1 O1 C21 36.5(5) . . . . ? Zn1 Na1 O1 C21 161.4(4) . . . . ? N2 Na1 O1 Zn1 143.5(2) . . . . ? N1 Na1 O1 Zn1 8.49(7) . . . . ? N3 Na1 O1 Zn1 -115.17(18) . . . . ? N2A Na1 O1 Zn1 136.69(18) . . . . ? N3A Na1 O1 Zn1 -124.8(2) . . . . ? C9 Zn1 N1 C22 77.7(5) . . . . ? O1 Zn1 N1 C22 -101.44(18) . . . . ? Na1 Zn1 N1 C22 -111.54(19) . . . . ? C9 Zn1 N1 C23 -59.7(6) . . . . ? O1 Zn1 N1 C23 121.17(19) . . . . ? Na1 Zn1 N1 C23 111.1(2) . . . . ? C9 Zn1 N1 Na1 -170.7(5) . . . . ? O1 Zn1 N1 Na1 10.10(9) . . . . ? O1 Na1 N1 C22 103.25(18) . . . . ? N2 Na1 N1 C22 -32.9(3) . . . . ? N3 Na1 N1 C22 -129.0(2) . . . . ? N2A Na1 N1 C22 -24.5(3) . . . . ? N3A Na1 N1 C22 -120.9(2) . . . . ? Zn1 Na1 N1 C22 112.1(2) . . . . ? O1 Na1 N1 C23 -122.61(18) . . . . ? N2 Na1 N1 C23 101.2(3) . . . . ? N3 Na1 N1 C23 5.1(3) . . . . ? N2A Na1 N1 C23 109.6(3) . . . . ? N3A Na1 N1 C23 13.2(3) . . . . ? Zn1 Na1 N1 C23 -113.8(2) . . . . ? O1 Na1 N1 Zn1 -8.81(8) . . . . ? N2 Na1 N1 Zn1 -145.0(2) . . . . ? N3 Na1 N1 Zn1 118.95(18) . . . . ? N2A Na1 N1 Zn1 -136.6(2) . . . . ? N3A Na1 N1 Zn1 127.03(18) . . . . ? C4 Fe1 C1 C2 80.7(2) . . . . ? C7 Fe1 C1 C2 -37.0(5) . . . . ? C6 Fe1 C1 C2 -74.8(2) . . . . ? C8 Fe1 C1 C2 164.8(3) . . . . ? C5 Fe1 C1 C2 36.96(19) . . . . ? C3 Fe1 C1 C2 118.3(3) . . . . ? C10 Fe1 C1 C2 -116.86(19) . . . . ? C9 Fe1 C1 C2 -160.05(18) . . . . ? C4 Fe1 C1 C3 -37.58(19) . . . . ? C7 Fe1 C1 C3 -155.4(4) . . . . ? C6 Fe1 C1 C3 166.84(19) . . . . ? C8 Fe1 C1 C3 46.4(4) . . . . ? C5 Fe1 C1 C3 -81.4(2) . . . . ? C2 Fe1 C1 C3 -118.3(3) . . . . ? C10 Fe1 C1 C3 124.82(19) . . . . ? C9 Fe1 C1 C3 81.6(2) . . . . ? C3 C1 C2 C5 0.8(4) . . . . ? Fe1 C1 C2 C5 -59.0(2) . . . . ? C3 C1 C2 Fe1 59.9(2) . . . . ? C4 Fe1 C2 C5 37.9(2) . . . . ? C7 Fe1 C2 C5 -71.6(2) . . . . ? C6 Fe1 C2 C5 -114.2(2) . . . . ? C8 Fe1 C2 C5 -37.1(5) . . . . ? C3 Fe1 C2 C5 81.8(2) . . . . ? C1 Fe1 C2 C5 120.0(3) . . . . ? C10 Fe1 C2 C5 -157.47(19) . . . . ? C9 Fe1 C2 C5 166.1(3) . . . . ? C4 Fe1 C2 C1 -82.1(2) . . . . ? C7 Fe1 C2 C1 168.37(18) . . . . ? C6 Fe1 C2 C1 125.82(19) . . . . ? C8 Fe1 C2 C1 -157.1(4) . . . . ? C5 Fe1 C2 C1 -120.0(3) . . . . ? C3 Fe1 C2 C1 -38.17(19) . . . . ? C10 Fe1 C2 C1 82.5(2) . . . . ? C9 Fe1 C2 C1 46.1(4) . . . . ? C2 C1 C3 C4 -1.2(4) . . . . ? Fe1 C1 C3 C4 58.8(2) . . . . ? C2 C1 C3 Fe1 -60.0(2) . . . . ? C7 Fe1 C3 C4 46.4(4) . . . . ? C6 Fe1 C3 C4 -162.5(4) . . . . ? C8 Fe1 C3 C4 81.8(2) . . . . ? C5 Fe1 C3 C4 -37.79(19) . . . . ? C1 Fe1 C3 C4 -119.2(3) . . . . ? C2 Fe1 C3 C4 -81.2(2) . . . . ? C10 Fe1 C3 C4 164.85(19) . . . . ? C9 Fe1 C3 C4 123.9(2) . . . . ? C4 Fe1 C3 C1 119.2(3) . . . . ? C7 Fe1 C3 C1 165.7(3) . . . . ? C6 Fe1 C3 C1 -43.3(6) . . . . ? C8 Fe1 C3 C1 -159.00(18) . . . . ? C5 Fe1 C3 C1 81.5(2) . . . . ? C2 Fe1 C3 C1 38.03(19) . . . . ? C10 Fe1 C3 C1 -75.9(2) . . . . ? C9 Fe1 C3 C1 -116.81(19) . . . . ? C1 C3 C4 C5 1.1(4) . . . . ? Fe1 C3 C4 C5 60.4(2) . . . . ? C1 C3 C4 Fe1 -59.3(2) . . . . ? C7 Fe1 C4 C5 83.0(2) . . . . ? C6 Fe1 C4 C5 50.8(4) . . . . ? C8 Fe1 C4 C5 125.3(2) . . . . ? C3 Fe1 C4 C5 -118.9(3) . . . . ? C1 Fe1 C4 C5 -81.3(2) . . . . ? C2 Fe1 C4 C5 -37.59(19) . . . . ? C10 Fe1 C4 C5 -165.7(4) . . . . ? C9 Fe1 C4 C5 165.52(18) . . . . ? C7 Fe1 C4 C3 -158.1(2) . . . . ? C6 Fe1 C4 C3 169.7(3) . . . . ? C8 Fe1 C4 C3 -115.8(2) . . . . ? C5 Fe1 C4 C3 118.9(3) . . . . ? C1 Fe1 C4 C3 37.6(2) . . . . ? C2 Fe1 C4 C3 81.3(2) . . . . ? C10 Fe1 C4 C3 -46.7(5) . . . . ? C9 Fe1 C4 C3 -75.6(2) . . . . ? C1 C2 C5 C4 -0.2(4) . . . . ? Fe1 C2 C5 C4 -59.3(2) . . . . ? C1 C2 C5 Fe1 59.1(2) . . . . ? C3 C4 C5 C2 -0.5(4) . . . . ? Fe1 C4 C5 C2 60.0(2) . . . . ? C3 C4 C5 Fe1 -60.5(2) . . . . ? C4 Fe1 C5 C2 -118.8(3) . . . . ? C7 Fe1 C5 C2 127.1(2) . . . . ? C6 Fe1 C5 C2 84.5(2) . . . . ? C8 Fe1 C5 C2 167.53(19) . . . . ? C3 Fe1 C5 C2 -81.0(2) . . . . ? C1 Fe1 C5 C2 -37.20(19) . . . . ? C10 Fe1 C5 C2 51.4(4) . . . . ? C9 Fe1 C5 C2 -161.1(4) . . . . ? C7 Fe1 C5 C4 -114.1(2) . . . . ? C6 Fe1 C5 C4 -156.7(2) . . . . ? C8 Fe1 C5 C4 -73.7(2) . . . . ? C3 Fe1 C5 C4 37.77(19) . . . . ? C1 Fe1 C5 C4 81.6(2) . . . . ? C2 Fe1 C5 C4 118.8(3) . . . . ? C10 Fe1 C5 C4 170.2(3) . . . . ? C9 Fe1 C5 C4 -42.3(5) . . . . ? C4 Fe1 C6 C7 45.7(4) . . . . ? C8 Fe1 C6 C7 -38.18(17) . . . . ? C5 Fe1 C6 C7 81.3(2) . . . . ? C3 Fe1 C6 C7 -160.4(5) . . . . ? C1 Fe1 C6 C7 165.43(18) . . . . ? C2 Fe1 C6 C7 123.99(19) . . . . ? C10 Fe1 C6 C7 -119.1(2) . . . . ? C9 Fe1 C6 C7 -81.50(18) . . . . ? C4 Fe1 C6 C10 164.9(3) . . . . ? C7 Fe1 C6 C10 119.1(2) . . . . ? C8 Fe1 C6 C10 80.96(18) . . . . ? C5 Fe1 C6 C10 -159.61(17) . . . . ? C3 Fe1 C6 C10 -41.3(6) . . . . ? C1 Fe1 C6 C10 -75.4(2) . . . . ? C2 Fe1 C6 C10 -116.87(18) . . . . ? C9 Fe1 C6 C10 37.64(16) . . . . ? C10 C6 C7 C8 0.2(3) . . . . ? Fe1 C6 C7 C8 60.5(2) . . . . ? C10 C6 C7 Fe1 -60.3(2) . . . . ? C4 Fe1 C7 C8 83.2(2) . . . . ? C6 Fe1 C7 C8 -117.8(3) . . . . ? C5 Fe1 C7 C8 125.56(19) . . . . ? C3 Fe1 C7 C8 50.9(4) . . . . ? C1 Fe1 C7 C8 -165.7(4) . . . . ? C2 Fe1 C7 C8 165.25(19) . . . . ? C10 Fe1 C7 C8 -80.12(18) . . . . ? C9 Fe1 C7 C8 -36.44(17) . . . . ? C4 Fe1 C7 C6 -158.93(18) . . . . ? C8 Fe1 C7 C6 117.8(3) . . . . ? C5 Fe1 C7 C6 -116.60(18) . . . . ? C3 Fe1 C7 C6 168.8(3) . . . . ? C1 Fe1 C7 C6 -47.9(5) . . . . ? C2 Fe1 C7 C6 -76.9(2) . . . . ? C10 Fe1 C7 C6 37.72(16) . . . . ? C9 Fe1 C7 C6 81.41(18) . . . . ? C6 C7 C8 C9 0.1(4) . . . . ? Fe1 C7 C8 C9 60.4(2) . . . . ? C6 C7 C8 Fe1 -60.3(2) . . . . ? C4 Fe1 C8 C7 -113.91(19) . . . . ? C6 Fe1 C8 C7 38.74(17) . . . . ? C5 Fe1 C8 C7 -73.2(2) . . . . ? C3 Fe1 C8 C7 -156.11(18) . . . . ? C1 Fe1 C8 C7 171.1(3) . . . . ? C2 Fe1 C8 C7 -44.7(5) . . . . ? C10 Fe1 C8 C7 82.91(18) . . . . ? C9 Fe1 C8 C7 120.9(2) . . . . ? C4 Fe1 C8 C9 125.18(18) . . . . ? C7 Fe1 C8 C9 -120.9(2) . . . . ? C6 Fe1 C8 C9 -82.18(18) . . . . ? C5 Fe1 C8 C9 165.84(17) . . . . ? C3 Fe1 C8 C9 83.0(2) . . . . ? C1 Fe1 C8 C9 50.2(4) . . . . ? C2 Fe1 C8 C9 -165.6(4) . . . . ? C10 Fe1 C8 C9 -38.00(16) . . . . ? C7 C8 C9 C10 -0.4(3) . . . . ? Fe1 C8 C9 C10 58.6(2) . . . . ? C7 C8 C9 Zn1 -169.5(3) . . . . ? Fe1 C8 C9 Zn1 -110.5(4) . . . . ? C7 C8 C9 Fe1 -59.0(2) . . . . ? N1 Zn1 C9 C8 -3.7(8) . . . . ? O1 Zn1 C9 C8 175.5(4) . . . . ? Na1 Zn1 C9 C8 -172.4(3) . . . . ? N1 Zn1 C9 C10 -172.7(4) . . . . ? O1 Zn1 C9 C10 6.4(2) . . . . ? Na1 Zn1 C9 C10 18.5(3) . . . . ? N1 Zn1 C9 Fe1 -97.4(5) . . . . ? O1 Zn1 C9 Fe1 81.74(14) . . . . ? Na1 Zn1 C9 Fe1 93.77(16) . . . . ? C4 Fe1 C9 C8 -73.5(2) . . . . ? C7 Fe1 C9 C8 36.71(16) . . . . ? C6 Fe1 C9 C8 80.93(18) . . . . ? C5 Fe1 C9 C8 -41.1(5) . . . . ? C3 Fe1 C9 C8 -114.84(19) . . . . ? C1 Fe1 C9 C8 -157.34(18) . . . . ? C2 Fe1 C9 C8 169.8(3) . . . . ? C10 Fe1 C9 C8 118.8(2) . . . . ? C4 Fe1 C9 C10 167.72(18) . . . . ? C7 Fe1 C9 C10 -82.07(17) . . . . ? C6 Fe1 C9 C10 -37.84(16) . . . . ? C8 Fe1 C9 C10 -118.8(2) . . . . ? C5 Fe1 C9 C10 -159.8(4) . . . . ? C3 Fe1 C9 C10 126.38(17) . . . . ? C1 Fe1 C9 C10 83.88(19) . . . . ? C2 Fe1 C9 C10 51.0(4) . . . . ? C4 Fe1 C9 Zn1 69.1(2) . . . . ? C7 Fe1 C9 Zn1 179.31(19) . . . . ? C6 Fe1 C9 Zn1 -136.47(18) . . . . ? C8 Fe1 C9 Zn1 142.6(3) . . . . ? C5 Fe1 C9 Zn1 101.5(4) . . . . ? C3 Fe1 C9 Zn1 27.76(19) . . . . ? C1 Fe1 C9 Zn1 -14.7(2) . . . . ? C2 Fe1 C9 Zn1 -47.7(4) . . . . ? C10 Fe1 C9 Zn1 -98.6(2) . . . . ? C7 C6 C10 C9 -0.4(3) . . . . ? Fe1 C6 C10 C9 -59.8(2) . . . . ? C7 C6 C10 C21 -176.1(3) . . . . ? Fe1 C6 C10 C21 124.6(3) . . . . ? C7 C6 C10 Fe1 59.3(2) . . . . ? C8 C9 C10 C6 0.5(3) . . . . ? Zn1 C9 C10 C6 174.07(19) . . . . ? Fe1 C9 C10 C6 58.5(2) . . . . ? C8 C9 C10 C21 176.7(3) . . . . ? Zn1 C9 C10 C21 -9.7(3) . . . . ? Fe1 C9 C10 C21 -125.2(3) . . . . ? C8 C9 C10 Fe1 -58.1(2) . . . . ? Zn1 C9 C10 Fe1 115.54(16) . . . . ? C4 Fe1 C10 C6 -156.3(4) . . . . ? C7 Fe1 C10 C6 -37.92(16) . . . . ? C8 Fe1 C10 C6 -81.54(18) . . . . ? C5 Fe1 C10 C6 46.4(4) . . . . ? C3 Fe1 C10 C6 167.43(18) . . . . ? C1 Fe1 C10 C6 125.56(18) . . . . ? C2 Fe1 C10 C6 82.7(2) . . . . ? C9 Fe1 C10 C6 -119.1(2) . . . . ? C4 Fe1 C10 C9 -37.2(5) . . . . ? C7 Fe1 C10 C9 81.20(17) . . . . ? C6 Fe1 C10 C9 119.1(2) . . . . ? C8 Fe1 C10 C9 37.58(16) . . . . ? C5 Fe1 C10 C9 165.5(3) . . . . ? C3 Fe1 C10 C9 -73.4(2) . . . . ? C1 Fe1 C10 C9 -115.32(18) . . . . ? C2 Fe1 C10 C9 -158.17(18) . . . . ? C4 Fe1 C10 C21 76.8(5) . . . . ? C7 Fe1 C10 C21 -164.8(3) . . . . ? C6 Fe1 C10 C21 -126.9(3) . . . . ? C8 Fe1 C10 C21 151.6(3) . . . . ? C5 Fe1 C10 C21 -80.5(4) . . . . ? C3 Fe1 C10 C21 40.5(3) . . . . ? C1 Fe1 C10 C21 -1.3(3) . . . . ? C2 Fe1 C10 C21 -44.2(3) . . . . ? C9 Fe1 C10 C21 114.0(3) . . . . ? C16 C11 C12 C13 2.1(4) . . . . ? C21 C11 C12 C13 -176.7(3) . . . . ? C11 C12 C13 C14 -1.7(5) . . . . ? C12 C13 C14 C15 -0.6(5) . . . . ? C13 C14 C15 C16 2.5(5) . . . . ? C14 C15 C16 C11 -2.1(5) . . . . ? C12 C11 C16 C15 -0.2(4) . . . . ? C21 C11 C16 C15 178.5(3) . . . . ? Zn1 O1 C21 C10 -1.8(3) . . . . ? Na1 O1 C21 C10 -161.4(3) . . . . ? Zn1 O1 C21 C11 -125.37(18) . . . . ? Na1 O1 C21 C11 75.0(5) . . . . ? Zn1 O1 C21 C17 116.59(18) . . . . ? Na1 O1 C21 C17 -43.0(5) . . . . ? C6 C10 C21 O1 -176.9(3) . . . . ? C9 C10 C21 O1 7.9(4) . . . . ? Fe1 C10 C21 O1 -81.2(3) . . . . ? C6 C10 C21 C11 -56.2(4) . . . . ? C9 C10 C21 C11 128.5(3) . . . . ? Fe1 C10 C21 C11 39.4(3) . . . . ? C6 C10 C21 C17 66.4(4) . . . . ? C9 C10 C21 C17 -108.8(3) . . . . ? Fe1 C10 C21 C17 162.10(19) . . . . ? C12 C11 C21 O1 -17.5(3) . . . . ? C16 C11 C21 O1 163.8(2) . . . . ? C12 C11 C21 C10 -138.4(3) . . . . ? C16 C11 C21 C10 43.0(4) . . . . ? C12 C11 C21 C17 98.9(3) . . . . ? C16 C11 C21 C17 -79.8(3) . . . . ? C18 C17 C21 O1 -176.3(2) . . . . ? C19 C17 C21 O1 -55.4(3) . . . . ? C20 C17 C21 O1 63.7(3) . . . . ? C18 C17 C21 C10 -58.5(3) . . . . ? C19 C17 C21 C10 62.5(3) . . . . ? C20 C17 C21 C10 -178.4(2) . . . . ? C18 C17 C21 C11 66.3(3) . . . . ? C19 C17 C21 C11 -172.7(2) . . . . ? C20 C17 C21 C11 -53.6(3) . . . . ? C23 N1 C22 C24 -50.1(3) . . . . ? Zn1 N1 C22 C24 173.62(18) . . . . ? Na1 N1 C22 C24 81.6(2) . . . . ? C23 N1 C22 C27 -168.1(2) . . . . ? Zn1 N1 C22 C27 55.6(3) . . . . ? Na1 N1 C22 C27 -36.5(3) . . . . ? C23 N1 C22 C30 74.3(3) . . . . ? Zn1 N1 C22 C30 -62.0(3) . . . . ? Na1 N1 C22 C30 -154.03(19) . . . . ? C22 N1 C23 C25 51.0(3) . . . . ? Zn1 N1 C23 C25 -173.39(19) . . . . ? Na1 N1 C23 C25 -80.9(2) . . . . ? C22 N1 C23 C29 169.0(2) . . . . ? Zn1 N1 C23 C29 -55.4(3) . . . . ? Na1 N1 C23 C29 37.1(3) . . . . ? C22 N1 C23 C28 -74.1(3) . . . . ? Zn1 N1 C23 C28 61.6(3) . . . . ? Na1 N1 C23 C28 154.04(19) . . . . ? N1 C22 C24 C26 51.0(3) . . . . ? C27 C22 C24 C26 168.4(3) . . . . ? C30 C22 C24 C26 -76.7(3) . . . . ? N1 C23 C25 C26 -52.9(3) . . . . ? C29 C23 C25 C26 -169.1(2) . . . . ? C28 C23 C25 C26 74.8(3) . . . . ? C22 C24 C26 C25 -54.6(3) . . . . ? C23 C25 C26 C24 55.8(3) . . . . ? O1 Na1 N2 C34 8.2(6) . . . . ? N1 Na1 N2 C34 123.7(5) . . . . ? N3 Na1 N2 C34 -117.1(5) . . . . ? N2A Na1 N2 C34 56.3(18) . . . . ? N3A Na1 N2 C34 -116.0(5) . . . . ? Zn1 Na1 N2 C34 69.3(6) . . . . ? O1 Na1 N2 C33 -112.6(6) . . . . ? N1 Na1 N2 C33 2.9(7) . . . . ? N3 Na1 N2 C33 122.2(6) . . . . ? N2A Na1 N2 C33 -64.4(19) . . . . ? N3A Na1 N2 C33 123.2(6) . . . . ? Zn1 Na1 N2 C33 -51.5(7) . . . . ? O1 Na1 N2 C31 125.0(4) . . . . ? N1 Na1 N2 C31 -119.5(4) . . . . ? N3 Na1 N2 C31 -0.2(4) . . . . ? N2A Na1 N2 C31 173(2) . . . . ? N3A Na1 N2 C31 0.8(4) . . . . ? Zn1 Na1 N2 C31 -173.9(3) . . . . ? O1 Na1 N3 C36 13.4(5) . . . . ? N2 Na1 N3 C36 143.0(5) . . . . ? N1 Na1 N3 C36 -90.1(4) . . . . ? N2A Na1 N3 C36 142.1(5) . . . . ? N3A Na1 N3 C36 136.8(17) . . . . ? Zn1 Na1 N3 C36 -40.9(5) . . . . ? O1 Na1 N3 C32 -102.1(4) . . . . ? N2 Na1 N3 C32 27.5(4) . . . . ? N1 Na1 N3 C32 154.4(3) . . . . ? N2A Na1 N3 C32 26.6(4) . . . . ? N3A Na1 N3 C32 21.3(13) . . . . ? Zn1 Na1 N3 C32 -156.4(3) . . . . ? O1 Na1 N3 C35 143.2(5) . . . . ? N2 Na1 N3 C35 -87.2(5) . . . . ? N1 Na1 N3 C35 39.8(6) . . . . ? N2A Na1 N3 C35 -88.0(5) . . . . ? N3A Na1 N3 C35 -93.3(16) . . . . ? Zn1 Na1 N3 C35 89.0(5) . . . . ? C34 N2 C31 C32 88.4(7) . . . . ? C33 N2 C31 C32 -156.2(6) . . . . ? Na1 N2 C31 C32 -28.7(6) . . . . ? C36 N3 C32 C31 -176.4(6) . . . . ? C35 N3 C32 C31 63.0(8) . . . . ? Na1 N3 C32 C31 -56.4(6) . . . . ? N2 C31 C32 N3 64.1(8) . . . . ? O1 Na1 N2A C34A -14.1(5) . . . . ? N2 Na1 N2A C34A -150(2) . . . . ? N1 Na1 N2A C34A 92.1(5) . . . . ? N3 Na1 N2A C34A -143.7(5) . . . . ? N3A Na1 N2A C34A -142.8(5) . . . . ? Zn1 Na1 N2A C34A 40.3(6) . . . . ? O1 Na1 N2A C31A 103.2(4) . . . . ? N2 Na1 N2A C31A -32.9(17) . . . . ? N1 Na1 N2A C31A -150.7(3) . . . . ? N3 Na1 N2A C31A -26.4(4) . . . . ? N3A Na1 N2A C31A -25.6(4) . . . . ? Zn1 Na1 N2A C31A 157.5(3) . . . . ? O1 Na1 N2A C33A -138.9(5) . . . . ? N2 Na1 N2A C33A 85(2) . . . . ? N1 Na1 N2A C33A -32.8(6) . . . . ? N3 Na1 N2A C33A 91.5(5) . . . . ? N3A Na1 N2A C33A 92.4(5) . . . . ? Zn1 Na1 N2A C33A -84.5(6) . . . . ? O1 Na1 N3A C36A -9.6(5) . . . . ? N2 Na1 N3A C36A 114.3(5) . . . . ? N1 Na1 N3A C36A -123.8(4) . . . . ? N3 Na1 N3A C36A -72.3(14) . . . . ? N2A Na1 N3A C36A 113.2(5) . . . . ? Zn1 Na1 N3A C36A -69.5(5) . . . . ? O1 Na1 N3A C35A 110.4(5) . . . . ? N2 Na1 N3A C35A -125.7(6) . . . . ? N1 Na1 N3A C35A -3.8(6) . . . . ? N3 Na1 N3A C35A 47.8(13) . . . . ? N2A Na1 N3A C35A -126.7(5) . . . . ? Zn1 Na1 N3A C35A 50.5(6) . . . . ? O1 Na1 N3A C32A -125.9(3) . . . . ? N2 Na1 N3A C32A -2.0(4) . . . . ? N1 Na1 N3A C32A 119.9(4) . . . . ? N3 Na1 N3A C32A 171.4(17) . . . . ? N2A Na1 N3A C32A -3.0(4) . . . . ? Zn1 Na1 N3A C32A 174.2(3) . . . . ? C34A N2A C31A C32A 178.2(6) . . . . ? C33A N2A C31A C32A -60.5(8) . . . . ? Na1 N2A C31A C32A 55.2(6) . . . . ? C36A N3A C32A C31A -80.9(7) . . . . ? C35A N3A C32A C31A 162.1(6) . . . . ? Na1 N3A C32A C31A 33.3(6) . . . . ? N2A C31A C32A N3A -66.5(8) . . . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.818 _refine_diff_density_min -0.479 _refine_diff_density_rms 0.076 #===END data_mm7 _database_code_depnum_ccdc_archive 'CCDC 838244' #TrackingRef '- FinalCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H22.95 Fe I1.05 O' _chemical_formula_weight 480.44 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c 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 9.6150(3) _cell_length_b 11.7549(4) _cell_length_c 17.2226(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.283(3) _cell_angle_gamma 90.00 _cell_volume 1877.72(10) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 10517 _cell_measurement_theta_min 2.8222 _cell_measurement_theta_max 30.0806 _exptl_crystal_description cubic _exptl_crystal_colour orange _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.699 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 954 _exptl_absorpt_coefficient_mu 2.534 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.84395 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Oxford-Diffraction Xcalibur E' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27212 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 30.15 _reflns_number_total 5212 _reflns_number_gt 4244 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The second 5-membered ring was observed to be I substituted in a small % of the molecules. This also gave a second rotational position for the C and H atoms of this ring. The two disordered parts had their sof values set to total one. Refining this gave approx 5% I substituted ring. 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^ > 2\s(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^)+(0.0403P)^2^+6.4959P] 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 5212 _refine_ls_number_parameters 206 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0505 _refine_ls_wR_factor_ref 0.1161 _refine_ls_wR_factor_gt 0.1106 _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_restrained_S_all 1.129 _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 I1 I 0.16764(3) 0.66944(3) 0.081565(17) 0.02510(10) Uani 1 1 d . . . Fe1 Fe 0.14728(6) 0.68429(5) -0.13553(4) 0.01612(13) Uani 1 1 d . A . O1 O -0.1503(3) 0.6514(2) -0.04055(18) 0.0188(6) Uani 1 1 d . . . H1 H -0.1079 0.5967 -0.0558 0.028 Uiso 1 1 calc R . . C1 C 0.0483(4) 0.8398(4) -0.1521(3) 0.0201(8) Uani 1 1 d . A . H1A H -0.0126 0.8682 -0.2009 0.024 Uiso 1 1 calc R . . C2 C 0.0008(4) 0.7762(3) -0.0929(2) 0.0152(7) Uani 1 1 d . . . C3 C 0.1307(4) 0.7510(4) -0.0304(2) 0.0165(8) Uani 1 1 d . A . C4 C 0.2522(5) 0.7985(4) -0.0515(3) 0.0222(9) Uani 1 1 d . A . H4 H 0.3499 0.7941 -0.0209 0.027 Uiso 1 1 calc R . . C5 C 0.2001(5) 0.8536(4) -0.1266(3) 0.0236(9) Uani 1 1 d . A . H5 H 0.2572 0.8932 -0.1552 0.028 Uiso 1 1 calc R . . C6 C 0.1737(5) 0.5119(5) -0.1244(3) 0.0249(10) Uiso 0.9497(8) 1 d P A 1 H6 H 0.1751 0.4684 -0.0777 0.030 Uiso 0.9497(8) 1 calc PR A 1 C7 C 0.0499(5) 0.5378(4) -0.1877(3) 0.0230(10) Uiso 0.9497(8) 1 d P A 1 H7 H -0.0459 0.5141 -0.1910 0.028 Uiso 0.9497(8) 1 calc PR A 1 C8 C 0.0942(5) 0.6052(4) -0.2453(3) 0.0252(11) Uiso 0.9497(8) 1 d P A 1 H8 H 0.0331 0.6351 -0.2936 0.030 Uiso 0.9497(8) 1 calc PR A 1 C9 C 0.2456(6) 0.6199(5) -0.2181(3) 0.0277(10) Uiso 0.9497(8) 1 d P A 1 H9 H 0.3038 0.6610 -0.2453 0.033 Uiso 0.9497(8) 1 calc PR A 1 C10 C 0.2954(5) 0.5629(5) -0.1432(3) 0.0258(10) Uiso 0.9497(8) 1 d P A 1 H10 H 0.3924 0.5593 -0.1114 0.031 Uiso 0.9497(8) 1 calc PR A 1 C11 C -0.1548(4) 0.7466(4) -0.0934(2) 0.0151(7) Uani 1 1 d . A . C12 C -0.2267(4) 0.8444(4) -0.0550(3) 0.0189(8) Uani 1 1 d . . . C13 C -0.1425(5) 0.8632(4) 0.0327(3) 0.0258(10) Uani 1 1 d . A . H13A H -0.1911 0.9212 0.0569 0.039 Uiso 1 1 calc R . . H13B H -0.0445 0.8886 0.0348 0.039 Uiso 1 1 calc R . . H13C H -0.1380 0.7917 0.0625 0.039 Uiso 1 1 calc R . . C14 C -0.2306(5) 0.9585(4) -0.0998(3) 0.0256(9) Uani 1 1 d . A . H14A H -0.2934 0.9513 -0.1545 0.038 Uiso 1 1 calc R . . H14B H -0.1329 0.9785 -0.1023 0.038 Uiso 1 1 calc R . . H14C H -0.2679 1.0182 -0.0710 0.038 Uiso 1 1 calc R . . C15 C -0.3821(5) 0.8111(4) -0.0568(3) 0.0281(10) Uani 1 1 d . A . H15A H -0.3814 0.7395 -0.0276 0.042 Uiso 1 1 calc R . . H15B H -0.4386 0.8016 -0.1127 0.042 Uiso 1 1 calc R . . H15C H -0.4254 0.8710 -0.0312 0.042 Uiso 1 1 calc R . . C16 C -0.2696(5) 0.7824(4) -0.2462(3) 0.0255(9) Uani 1 1 d . A . H16 H -0.2237 0.8546 -0.2420 0.031 Uiso 1 1 calc R . . C17 C -0.3222(4) 0.6093(4) -0.1876(3) 0.0202(8) Uani 1 1 d . A . H17 H -0.3129 0.5615 -0.1421 0.024 Uiso 1 1 calc R . . C18 C -0.4076(5) 0.5739(4) -0.2618(3) 0.0273(10) Uani 1 1 d . . . H18 H -0.4544 0.5021 -0.2666 0.033 Uiso 1 1 calc R . . C19 C -0.4248(5) 0.6430(5) -0.3290(3) 0.0337(12) Uani 1 1 d . . . H19 H -0.4829 0.6192 -0.3799 0.040 Uiso 1 1 calc R . . C20 C -0.3563(6) 0.7467(5) -0.3204(3) 0.0349(12) Uani 1 1 d . . . H20 H -0.3683 0.7949 -0.3659 0.042 Uiso 1 1 calc R . . C21 C -0.2493(4) 0.7138(4) -0.1780(2) 0.0178(8) Uani 1 1 d . . . C6A C 0.133(3) 0.510(6) -0.139(3) 0.0249(10) Uiso 0.0503(8) 1 d PGD A 2 H6A H 0.1037 0.4616 -0.1021 0.030 Uiso 0.0503(8) 1 calc PR A 2 C7A C 0.042(3) 0.562(6) -0.208(4) 0.0230(10) Uiso 0.0503(8) 1 d PG A 2 H7A H -0.0605 0.5558 -0.2250 0.028 Uiso 0.0503(8) 1 calc PR A 2 C8A C 0.129(5) 0.627(6) -0.247(3) 0.0252(11) Uiso 0.0503(8) 1 d PG A 2 H8A H 0.0956 0.6706 -0.2942 0.030 Uiso 0.0503(8) 1 calc PR A 2 C9A C 0.275(5) 0.614(7) -0.202(3) 0.0277(10) Uiso 0.0503(8) 1 d PGD A 2 H9A H 0.3562 0.6474 -0.2140 0.033 Uiso 0.0503(8) 1 calc PR A 2 C10A C 0.278(3) 0.541(6) -0.135(3) 0.0258(10) Uiso 0.0503(8) 1 d PGD A 2 I2 I 0.4634(6) 0.5065(5) -0.0443(3) 0.02510(10) Uani 0.0503(8) 1 d PD . 2 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 I1 0.02460(15) 0.02936(16) 0.01842(14) 0.00061(12) 0.00052(10) 0.00400(12) Fe1 0.0147(3) 0.0174(3) 0.0180(3) -0.0015(2) 0.0074(2) 0.0008(2) O1 0.0176(14) 0.0179(14) 0.0211(15) 0.0022(12) 0.0055(11) -0.0009(11) C1 0.0195(19) 0.018(2) 0.025(2) 0.0014(17) 0.0110(16) -0.0004(16) C2 0.0150(18) 0.0141(18) 0.0173(19) -0.0013(15) 0.0054(15) -0.0016(14) C3 0.0138(18) 0.0154(18) 0.0209(19) -0.0025(16) 0.0055(15) 0.0008(14) C4 0.0137(18) 0.025(2) 0.028(2) -0.0072(18) 0.0065(16) -0.0023(16) C5 0.025(2) 0.016(2) 0.036(2) -0.0001(18) 0.0186(19) -0.0034(16) C11 0.0143(18) 0.0170(18) 0.0141(18) 0.0030(15) 0.0041(14) -0.0012(14) C12 0.0139(18) 0.024(2) 0.0201(19) -0.0037(17) 0.0067(15) -0.0008(16) C13 0.023(2) 0.031(2) 0.025(2) -0.0101(19) 0.0088(18) 0.0015(18) C14 0.021(2) 0.024(2) 0.033(2) -0.0014(19) 0.0081(18) 0.0041(17) C15 0.0130(19) 0.041(3) 0.033(2) -0.009(2) 0.0108(17) -0.0014(18) C16 0.023(2) 0.032(2) 0.021(2) 0.0030(19) 0.0053(17) -0.0050(18) C17 0.0141(18) 0.023(2) 0.023(2) -0.0021(17) 0.0038(16) -0.0001(16) C18 0.021(2) 0.031(2) 0.028(2) -0.009(2) 0.0034(18) -0.0030(18) C19 0.023(2) 0.053(3) 0.023(2) -0.009(2) 0.0020(18) -0.008(2) C20 0.032(3) 0.051(3) 0.020(2) 0.004(2) 0.0030(19) -0.004(2) C21 0.0146(18) 0.023(2) 0.0162(19) -0.0014(16) 0.0054(15) -0.0003(15) I2 0.02460(15) 0.02936(16) 0.01842(14) 0.00061(12) 0.00052(10) 0.00400(12) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 I1 C3 2.099(4) . ? Fe1 C8A 1.99(7) . ? Fe1 C7A 1.99(7) . ? Fe1 C3 2.017(4) . ? Fe1 C4 2.036(4) . ? Fe1 C6 2.045(5) . ? Fe1 C10 2.045(6) . ? Fe1 C1 2.045(4) . ? Fe1 C8 2.048(5) . ? Fe1 C9 2.049(6) . ? Fe1 C5 2.050(4) . ? Fe1 C7 2.051(5) . ? Fe1 C9A 2.06(8) . ? O1 C11 1.436(5) . ? O1 H1 0.8400 . ? C1 C5 1.418(6) . ? C1 C2 1.432(6) . ? C1 H1A 0.9500 . ? C2 C3 1.447(5) . ? C2 C11 1.535(5) . ? C3 C4 1.426(6) . ? C4 C5 1.415(7) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.419(7) . ? C6 C10 1.426(7) . ? C6 H6 0.9500 . ? C7 C8 1.420(7) . ? C7 H7 0.9500 . ? C8 C9 1.418(7) . ? C8 H8 0.9500 . ? C9 C10 1.421(7) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C21 1.549(5) . ? C11 C12 1.574(6) . ? C12 C13 1.529(6) . ? C12 C15 1.537(6) . ? C12 C14 1.543(6) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C20 1.394(7) . ? C16 C21 1.395(6) . ? C16 H16 0.9500 . ? C17 C18 1.389(6) . ? C17 C21 1.402(6) . ? C17 H17 0.9500 . ? C18 C19 1.387(7) . ? C18 H18 0.9500 . ? C19 C20 1.374(8) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C6A C7A 1.4200 . ? C6A C10A 1.4200 . ? C6A H6A 0.9500 . ? C7A C8A 1.4200 . ? C7A H7A 0.9500 . ? C8A C9A 1.4200 . ? C8A H8A 0.9500 . ? C9A C10A 1.4200 . ? C9A H9A 0.9500 . ? C10A I2 2.084(9) . ? I2 I2 1.510(11) 3_665 ? 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 C8A Fe1 C7A 41.7(13) . . ? C8A Fe1 C3 170.2(13) . . ? C7A Fe1 C3 133.8(19) . . ? C8A Fe1 C4 144(2) . . ? C7A Fe1 C4 173.8(19) . . ? C3 Fe1 C4 41.19(16) . . ? C8A Fe1 C6 74.4(18) . . ? C7A Fe1 C6 51.4(13) . . ? C3 Fe1 C6 109.76(19) . . ? C4 Fe1 C6 124.12(19) . . ? C8A Fe1 C10 65.7(12) . . ? C7A Fe1 C10 73.0(13) . . ? C3 Fe1 C10 123.39(19) . . ? C4 Fe1 C10 106.45(19) . . ? C6 Fe1 C10 40.82(19) . . ? C8A Fe1 C1 104.5(15) . . ? C7A Fe1 C1 114.4(12) . . ? C3 Fe1 C1 68.52(17) . . ? C4 Fe1 C1 68.58(18) . . ? C6 Fe1 C1 160.06(18) . . ? C10 Fe1 C1 157.07(18) . . ? C8A Fe1 C8 11.9(19) . . ? C7A Fe1 C8 30.0(19) . . ? C3 Fe1 C8 161.07(18) . . ? C4 Fe1 C8 155.80(19) . . ? C6 Fe1 C8 68.4(2) . . ? C10 Fe1 C8 68.4(2) . . ? C1 Fe1 C8 106.49(19) . . ? C8A Fe1 C9 31.6(14) . . ? C7A Fe1 C9 63.5(19) . . ? C3 Fe1 C9 157.90(18) . . ? C4 Fe1 C9 120.26(19) . . ? C6 Fe1 C9 68.3(2) . . ? C10 Fe1 C9 40.6(2) . . ? C1 Fe1 C9 121.07(19) . . ? C8 Fe1 C9 40.5(2) . . ? C8A Fe1 C5 111(2) . . ? C7A Fe1 C5 145.1(16) . . ? C3 Fe1 C5 68.42(18) . . ? C4 Fe1 C5 40.53(19) . . ? C6 Fe1 C5 158.90(19) . . ? C10 Fe1 C5 121.29(19) . . ? C1 Fe1 C5 40.53(17) . . ? C8 Fe1 C5 120.4(2) . . ? C9 Fe1 C5 105.0(2) . . ? C8A Fe1 C7 52(2) . . ? C7A Fe1 C7 12.4(16) . . ? C3 Fe1 C7 125.79(18) . . ? C4 Fe1 C7 161.58(19) . . ? C6 Fe1 C7 40.55(19) . . ? C10 Fe1 C7 68.3(2) . . ? C1 Fe1 C7 123.18(18) . . ? C8 Fe1 C7 40.52(19) . . ? C9 Fe1 C7 68.1(2) . . ? C5 Fe1 C7 157.44(19) . . ? C8A Fe1 C9A 41.0(14) . . ? C7A Fe1 C9A 69.1(17) . . ? C3 Fe1 C9A 148.7(11) . . ? C4 Fe1 C9A 113.8(17) . . ? C6 Fe1 C9A 64.8(16) . . ? C10 Fe1 C9A 32.4(8) . . ? C1 Fe1 C9A 127.4(12) . . ? C8 Fe1 C9A 49.0(13) . . ? C9 Fe1 C9A 9.8(7) . . ? C5 Fe1 C9A 105.1(19) . . ? C7 Fe1 C9A 71.8(19) . . ? C11 O1 H1 109.5 . . ? C5 C1 C2 109.6(4) . . ? C5 C1 Fe1 69.9(2) . . ? C2 C1 Fe1 70.1(2) . . ? C5 C1 H1A 125.2 . . ? C2 C1 H1A 125.2 . . ? Fe1 C1 H1A 126.4 . . ? C1 C2 C3 105.2(3) . . ? C1 C2 C11 127.4(4) . . ? C3 C2 C11 127.4(3) . . ? C1 C2 Fe1 69.1(2) . . ? C3 C2 Fe1 67.7(2) . . ? C11 C2 Fe1 129.5(3) . . ? C4 C3 C2 109.6(4) . . ? C4 C3 Fe1 70.1(2) . . ? C2 C3 Fe1 70.7(2) . . ? C4 C3 I1 117.5(3) . . ? C2 C3 I1 132.9(3) . . ? Fe1 C3 I1 127.8(2) . . ? C5 C4 C3 107.2(4) . . ? C5 C4 Fe1 70.3(3) . . ? C3 C4 Fe1 68.7(2) . . ? C5 C4 H4 126.4 . . ? C3 C4 H4 126.4 . . ? Fe1 C4 H4 126.2 . . ? C4 C5 C1 108.5(4) . . ? C4 C5 Fe1 69.2(2) . . ? C1 C5 Fe1 69.6(2) . . ? C4 C5 H5 125.8 . . ? C1 C5 H5 125.8 . . ? Fe1 C5 H5 127.0 . . ? C7 C6 C10 107.9(4) . . ? C7 C6 Fe1 70.0(3) . . ? C10 C6 Fe1 69.6(3) . . ? C7 C6 H6 126.1 . . ? C10 C6 H6 126.1 . . ? Fe1 C6 H6 125.9 . . ? C6 C7 C8 108.2(4) . . ? C6 C7 Fe1 69.5(3) . . ? C8 C7 Fe1 69.6(3) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Fe1 C7 H7 126.6 . . ? C9 C8 C7 108.0(4) . . ? C9 C8 Fe1 69.8(3) . . ? C7 C8 Fe1 69.9(3) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Fe1 C8 H8 125.9 . . ? C8 C9 C10 108.2(5) . . ? C8 C9 Fe1 69.7(3) . . ? C10 C9 Fe1 69.5(3) . . ? C8 C9 H9 125.9 . . ? C10 C9 H9 125.9 . . ? Fe1 C9 H9 126.5 . . ? C9 C10 C6 107.7(4) . . ? C9 C10 Fe1 69.9(3) . . ? C6 C10 Fe1 69.6(3) . . ? C9 C10 H10 126.1 . . ? C6 C10 H10 126.1 . . ? Fe1 C10 H10 126.0 . . ? O1 C11 C2 107.9(3) . . ? O1 C11 C21 108.4(3) . . ? C2 C11 C21 113.0(3) . . ? O1 C11 C12 104.2(3) . . ? C2 C11 C12 111.5(3) . . ? C21 C11 C12 111.3(3) . . ? C13 C12 C15 108.4(4) . . ? C13 C12 C14 107.8(4) . . ? C15 C12 C14 108.4(4) . . ? C13 C12 C11 110.1(3) . . ? C15 C12 C11 109.7(3) . . ? C14 C12 C11 112.4(3) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C20 C16 C21 120.9(5) . . ? C20 C16 H16 119.5 . . ? C21 C16 H16 119.5 . . ? C18 C17 C21 121.8(4) . . ? C18 C17 H17 119.1 . . ? C21 C17 H17 119.1 . . ? C19 C18 C17 120.2(5) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C20 C19 C18 118.8(4) . . ? C20 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? C19 C20 C16 121.3(5) . . ? C19 C20 H20 119.3 . . ? C16 C20 H20 119.3 . . ? C16 C21 C17 116.9(4) . . ? C16 C21 C11 124.4(4) . . ? C17 C21 C11 118.7(4) . . ? C7A C6A C10A 108.0 . . ? C7A C6A Fe1 67(3) . . ? C10A C6A Fe1 71(3) . . ? C7A C6A H6A 126.0 . . ? C10A C6A H6A 126.0 . . ? Fe1 C6A H6A 127.0 . . ? C6A C7A C8A 108.0 . . ? C6A C7A Fe1 72(3) . . ? C8A C7A Fe1 69(3) . . ? C6A C7A H7A 126.0 . . ? C8A C7A H7A 126.0 . . ? Fe1 C7A H7A 124.6 . . ? C7A C8A C9A 108.0 . . ? C7A C8A Fe1 69(3) . . ? C9A C8A Fe1 72(3) . . ? C7A C8A H8A 126.0 . . ? C9A C8A H8A 126.0 . . ? Fe1 C8A H8A 124.5 . . ? C10A C9A C8A 108.0 . . ? C10A C9A Fe1 71(3) . . ? C8A C9A Fe1 67(3) . . ? C10A C9A H9A 126.0 . . ? C8A C9A H9A 126.0 . . ? Fe1 C9A H9A 127.0 . . ? C6A C10A C9A 108.0 . . ? C6A C10A I2 128.0(11) . . ? C9A C10A I2 123.7(11) . . ? C6A C10A Fe1 69(3) . . ? C9A C10A Fe1 69(3) . . ? I2 C10A Fe1 124(4) . . ? I2 I2 C10A 149.2(19) 3_665 . ? 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 C8A Fe1 C1 C5 -105.6(19) . . . . ? C7A Fe1 C1 C5 -149(2) . . . . ? C3 Fe1 C1 C5 81.5(3) . . . . ? C4 Fe1 C1 C5 37.1(3) . . . . ? C6 Fe1 C1 C5 170.4(5) . . . . ? C10 Fe1 C1 C5 -44.5(6) . . . . ? C8 Fe1 C1 C5 -117.8(3) . . . . ? C9 Fe1 C1 C5 -76.2(3) . . . . ? C7 Fe1 C1 C5 -158.9(3) . . . . ? C9A Fe1 C1 C5 -67(2) . . . . ? C8A Fe1 C1 C2 133.6(19) . . . . ? C7A Fe1 C1 C2 90(2) . . . . ? C3 Fe1 C1 C2 -39.3(2) . . . . ? C4 Fe1 C1 C2 -83.7(3) . . . . ? C6 Fe1 C1 C2 49.5(6) . . . . ? C10 Fe1 C1 C2 -165.3(4) . . . . ? C8 Fe1 C1 C2 121.4(3) . . . . ? C9 Fe1 C1 C2 163.0(3) . . . . ? C5 Fe1 C1 C2 -120.8(4) . . . . ? C7 Fe1 C1 C2 80.3(3) . . . . ? C9A Fe1 C1 C2 172.0(19) . . . . ? C5 C1 C2 C3 -0.5(5) . . . . ? Fe1 C1 C2 C3 58.3(3) . . . . ? C5 C1 C2 C11 176.7(4) . . . . ? Fe1 C1 C2 C11 -124.4(4) . . . . ? C5 C1 C2 Fe1 -58.9(3) . . . . ? C8A Fe1 C2 C1 -64(3) . . . . ? C7A Fe1 C2 C1 -106.3(18) . . . . ? C3 Fe1 C2 C1 117.4(3) . . . . ? C4 Fe1 C2 C1 80.1(3) . . . . ? C6 Fe1 C2 C1 -161.6(3) . . . . ? C10 Fe1 C2 C1 162.7(5) . . . . ? C8 Fe1 C2 C1 -76.8(3) . . . . ? C9 Fe1 C2 C1 -41.7(6) . . . . ? C5 Fe1 C2 C1 36.7(3) . . . . ? C7 Fe1 C2 C1 -119.4(3) . . . . ? C9A Fe1 C2 C1 -29(8) . . . . ? C8A Fe1 C2 C3 179(3) . . . . ? C7A Fe1 C2 C3 136.4(18) . . . . ? C4 Fe1 C2 C3 -37.3(2) . . . . ? C6 Fe1 C2 C3 81.0(3) . . . . ? C10 Fe1 C2 C3 45.3(6) . . . . ? C1 Fe1 C2 C3 -117.4(3) . . . . ? C8 Fe1 C2 C3 165.8(3) . . . . ? C9 Fe1 C2 C3 -159.0(5) . . . . ? C5 Fe1 C2 C3 -80.7(3) . . . . ? C7 Fe1 C2 C3 123.2(3) . . . . ? C9A Fe1 C2 C3 -147(8) . . . . ? C8A Fe1 C2 C11 58(3) . . . . ? C7A Fe1 C2 C11 15.6(18) . . . . ? C3 Fe1 C2 C11 -120.8(4) . . . . ? C4 Fe1 C2 C11 -158.1(4) . . . . ? C6 Fe1 C2 C11 -39.8(4) . . . . ? C10 Fe1 C2 C11 -75.4(7) . . . . ? C1 Fe1 C2 C11 121.9(5) . . . . ? C8 Fe1 C2 C11 45.0(4) . . . . ? C9 Fe1 C2 C11 80.2(6) . . . . ? C5 Fe1 C2 C11 158.5(4) . . . . ? C7 Fe1 C2 C11 2.4(4) . . . . ? C9A Fe1 C2 C11 93(8) . . . . ? C1 C2 C3 C4 0.3(5) . . . . ? C11 C2 C3 C4 -176.9(4) . . . . ? Fe1 C2 C3 C4 59.6(3) . . . . ? C1 C2 C3 Fe1 -59.3(3) . . . . ? C11 C2 C3 Fe1 123.5(4) . . . . ? C1 C2 C3 I1 176.5(3) . . . . ? C11 C2 C3 I1 -0.7(6) . . . . ? Fe1 C2 C3 I1 -124.2(4) . . . . ? C8A Fe1 C3 C4 -127(12) . . . . ? C7A Fe1 C3 C4 174.6(17) . . . . ? C6 Fe1 C3 C4 119.6(3) . . . . ? C10 Fe1 C3 C4 76.2(3) . . . . ? C1 Fe1 C3 C4 -81.6(3) . . . . ? C8 Fe1 C3 C4 -159.6(5) . . . . ? C9 Fe1 C3 C4 38.7(6) . . . . ? C5 Fe1 C3 C4 -37.9(3) . . . . ? C7 Fe1 C3 C4 162.2(3) . . . . ? C9A Fe1 C3 C4 46(3) . . . . ? C8A Fe1 C3 C2 -7(12) . . . . ? C7A Fe1 C3 C2 -65.1(17) . . . . ? C4 Fe1 C3 C2 120.2(3) . . . . ? C6 Fe1 C3 C2 -120.1(2) . . . . ? C10 Fe1 C3 C2 -163.6(2) . . . . ? C1 Fe1 C3 C2 38.6(2) . . . . ? C8 Fe1 C3 C2 -39.4(7) . . . . ? C9 Fe1 C3 C2 158.9(5) . . . . ? C5 Fe1 C3 C2 82.3(3) . . . . ? C7 Fe1 C3 C2 -77.6(3) . . . . ? C9A Fe1 C3 C2 166(3) . . . . ? C8A Fe1 C3 I1 123(12) . . . . ? C7A Fe1 C3 I1 64.7(17) . . . . ? C4 Fe1 C3 I1 -109.9(3) . . . . ? C6 Fe1 C3 I1 9.7(3) . . . . ? C10 Fe1 C3 I1 -33.7(3) . . . . ? C1 Fe1 C3 I1 168.5(3) . . . . ? C8 Fe1 C3 I1 90.4(6) . . . . ? C9 Fe1 C3 I1 -71.2(6) . . . . ? C5 Fe1 C3 I1 -147.8(3) . . . . ? C7 Fe1 C3 I1 52.3(3) . . . . ? C9A Fe1 C3 I1 -64(3) . . . . ? C2 C3 C4 C5 0.0(5) . . . . ? Fe1 C3 C4 C5 60.0(3) . . . . ? I1 C3 C4 C5 -176.9(3) . . . . ? C2 C3 C4 Fe1 -60.0(3) . . . . ? I1 C3 C4 Fe1 123.2(3) . . . . ? C8A Fe1 C4 C5 48(2) . . . . ? C7A Fe1 C4 C5 -157(13) . . . . ? C3 Fe1 C4 C5 -118.5(4) . . . . ? C6 Fe1 C4 C5 160.4(3) . . . . ? C10 Fe1 C4 C5 119.2(3) . . . . ? C1 Fe1 C4 C5 -37.1(2) . . . . ? C8 Fe1 C4 C5 45.5(6) . . . . ? C9 Fe1 C4 C5 77.3(3) . . . . ? C7 Fe1 C4 C5 -170.2(5) . . . . ? C9A Fe1 C4 C5 85.6(11) . . . . ? C8A Fe1 C4 C3 167(2) . . . . ? C7A Fe1 C4 C3 -39(13) . . . . ? C6 Fe1 C4 C3 -81.1(3) . . . . ? C10 Fe1 C4 C3 -122.3(3) . . . . ? C1 Fe1 C4 C3 81.4(3) . . . . ? C8 Fe1 C4 C3 164.0(4) . . . . ? C9 Fe1 C4 C3 -164.2(3) . . . . ? C5 Fe1 C4 C3 118.5(4) . . . . ? C7 Fe1 C4 C3 -51.6(7) . . . . ? C9A Fe1 C4 C3 -155.9(11) . . . . ? C3 C4 C5 C1 -0.4(5) . . . . ? Fe1 C4 C5 C1 58.6(3) . . . . ? C3 C4 C5 Fe1 -59.0(3) . . . . ? C2 C1 C5 C4 0.6(5) . . . . ? Fe1 C1 C5 C4 -58.4(3) . . . . ? C2 C1 C5 Fe1 59.0(3) . . . . ? C8A Fe1 C5 C4 -152.0(14) . . . . ? C7A Fe1 C5 C4 176(3) . . . . ? C3 Fe1 C5 C4 38.5(2) . . . . ? C6 Fe1 C5 C4 -50.6(6) . . . . ? C10 Fe1 C5 C4 -78.4(3) . . . . ? C1 Fe1 C5 C4 120.2(4) . . . . ? C8 Fe1 C5 C4 -160.2(3) . . . . ? C9 Fe1 C5 C4 -119.2(3) . . . . ? C7 Fe1 C5 C4 171.9(4) . . . . ? C9A Fe1 C5 C4 -109.1(7) . . . . ? C8A Fe1 C5 C1 87.8(14) . . . . ? C7A Fe1 C5 C1 56(3) . . . . ? C3 Fe1 C5 C1 -81.7(3) . . . . ? C4 Fe1 C5 C1 -120.2(4) . . . . ? C6 Fe1 C5 C1 -170.9(5) . . . . ? C10 Fe1 C5 C1 161.4(3) . . . . ? C8 Fe1 C5 C1 79.6(3) . . . . ? C9 Fe1 C5 C1 120.5(3) . . . . ? C7 Fe1 C5 C1 51.7(6) . . . . ? C9A Fe1 C5 C1 130.6(7) . . . . ? C8A Fe1 C6 C7 -48.3(17) . . . . ? C7A Fe1 C6 C7 -8(2) . . . . ? C3 Fe1 C6 C7 122.4(3) . . . . ? C4 Fe1 C6 C7 166.2(3) . . . . ? C10 Fe1 C6 C7 -119.0(4) . . . . ? C1 Fe1 C6 C7 41.1(7) . . . . ? C8 Fe1 C6 C7 -37.4(3) . . . . ? C9 Fe1 C6 C7 -81.1(3) . . . . ? C5 Fe1 C6 C7 -156.5(5) . . . . ? C9A Fe1 C6 C7 -91.1(13) . . . . ? C8A Fe1 C6 C10 70.7(17) . . . . ? C7A Fe1 C6 C10 110(2) . . . . ? C3 Fe1 C6 C10 -118.6(3) . . . . ? C4 Fe1 C6 C10 -74.9(3) . . . . ? C1 Fe1 C6 C10 160.1(5) . . . . ? C8 Fe1 C6 C10 81.5(3) . . . . ? C9 Fe1 C6 C10 37.8(3) . . . . ? C5 Fe1 C6 C10 -37.5(7) . . . . ? C7 Fe1 C6 C10 119.0(4) . . . . ? C9A Fe1 C6 C10 27.9(13) . . . . ? C10 C6 C7 C8 -0.5(6) . . . . ? Fe1 C6 C7 C8 59.1(3) . . . . ? C10 C6 C7 Fe1 -59.5(4) . . . . ? C8A Fe1 C7 C6 113.4(16) . . . . ? C7A Fe1 C7 C6 148(8) . . . . ? C3 Fe1 C7 C6 -78.4(3) . . . . ? C4 Fe1 C7 C6 -38.8(7) . . . . ? C10 Fe1 C7 C6 38.0(3) . . . . ? C1 Fe1 C7 C6 -164.5(3) . . . . ? C8 Fe1 C7 C6 119.6(4) . . . . ? C9 Fe1 C7 C6 81.9(3) . . . . ? C5 Fe1 C7 C6 158.0(4) . . . . ? C9A Fe1 C7 C6 72.3(7) . . . . ? C8A Fe1 C7 C8 -6.2(16) . . . . ? C7A Fe1 C7 C8 28(8) . . . . ? C3 Fe1 C7 C8 162.0(3) . . . . ? C4 Fe1 C7 C8 -158.4(5) . . . . ? C6 Fe1 C7 C8 -119.6(4) . . . . ? C10 Fe1 C7 C8 -81.6(3) . . . . ? C1 Fe1 C7 C8 75.9(3) . . . . ? C9 Fe1 C7 C8 -37.7(3) . . . . ? C5 Fe1 C7 C8 38.4(6) . . . . ? C9A Fe1 C7 C8 -47.3(7) . . . . ? C6 C7 C8 C9 0.7(6) . . . . ? Fe1 C7 C8 C9 59.6(4) . . . . ? C6 C7 C8 Fe1 -59.0(3) . . . . ? C8A Fe1 C8 C9 37(7) . . . . ? C7A Fe1 C8 C9 -131(2) . . . . ? C3 Fe1 C8 C9 -169.5(5) . . . . ? C4 Fe1 C8 C9 44.5(6) . . . . ? C6 Fe1 C8 C9 -81.6(3) . . . . ? C10 Fe1 C8 C9 -37.5(3) . . . . ? C1 Fe1 C8 C9 118.8(3) . . . . ? C5 Fe1 C8 C9 77.0(3) . . . . ? C7 Fe1 C8 C9 -119.0(4) . . . . ? C9A Fe1 C8 C9 -7(2) . . . . ? C8A Fe1 C8 C7 156(7) . . . . ? C7A Fe1 C8 C7 -12(2) . . . . ? C3 Fe1 C8 C7 -50.5(7) . . . . ? C4 Fe1 C8 C7 163.5(4) . . . . ? C6 Fe1 C8 C7 37.5(3) . . . . ? C10 Fe1 C8 C7 81.5(3) . . . . ? C1 Fe1 C8 C7 -122.2(3) . . . . ? C9 Fe1 C8 C7 119.0(4) . . . . ? C5 Fe1 C8 C7 -164.0(3) . . . . ? C9A Fe1 C8 C7 112(2) . . . . ? C7 C8 C9 C10 -0.6(6) . . . . ? Fe1 C8 C9 C10 59.0(4) . . . . ? C7 C8 C9 Fe1 -59.7(3) . . . . ? C8A Fe1 C9 C8 -14(4) . . . . ? C7A Fe1 C9 C8 25.1(15) . . . . ? C3 Fe1 C9 C8 171.0(4) . . . . ? C4 Fe1 C9 C8 -160.6(3) . . . . ? C6 Fe1 C9 C8 81.6(3) . . . . ? C10 Fe1 C9 C8 119.6(4) . . . . ? C1 Fe1 C9 C8 -78.7(3) . . . . ? C5 Fe1 C9 C8 -119.5(3) . . . . ? C7 Fe1 C9 C8 37.8(3) . . . . ? C9A Fe1 C9 C8 149(11) . . . . ? C8A Fe1 C9 C10 -133(4) . . . . ? C7A Fe1 C9 C10 -94.5(16) . . . . ? C3 Fe1 C9 C10 51.3(7) . . . . ? C4 Fe1 C9 C10 79.8(3) . . . . ? C6 Fe1 C9 C10 -38.0(3) . . . . ? C1 Fe1 C9 C10 161.7(3) . . . . ? C8 Fe1 C9 C10 -119.6(4) . . . . ? C5 Fe1 C9 C10 120.8(3) . . . . ? C7 Fe1 C9 C10 -81.8(3) . . . . ? C9A Fe1 C9 C10 29(11) . . . . ? C8 C9 C10 C6 0.3(6) . . . . ? Fe1 C9 C10 C6 59.5(3) . . . . ? C8 C9 C10 Fe1 -59.1(4) . . . . ? C7 C6 C10 C9 0.1(6) . . . . ? Fe1 C6 C10 C9 -59.7(4) . . . . ? C7 C6 C10 Fe1 59.7(3) . . . . ? C8A Fe1 C10 C9 25(2) . . . . ? C7A Fe1 C10 C9 69(2) . . . . ? C3 Fe1 C10 C9 -159.4(3) . . . . ? C4 Fe1 C10 C9 -117.6(3) . . . . ? C6 Fe1 C10 C9 118.9(4) . . . . ? C1 Fe1 C10 C9 -43.8(6) . . . . ? C8 Fe1 C10 C9 37.4(3) . . . . ? C5 Fe1 C10 C9 -76.0(3) . . . . ? C7 Fe1 C10 C9 81.1(3) . . . . ? C9A Fe1 C10 C9 -9(3) . . . . ? C8A Fe1 C10 C6 -94(2) . . . . ? C7A Fe1 C10 C6 -50(2) . . . . ? C3 Fe1 C10 C6 81.7(3) . . . . ? C4 Fe1 C10 C6 123.6(3) . . . . ? C1 Fe1 C10 C6 -162.7(4) . . . . ? C8 Fe1 C10 C6 -81.5(3) . . . . ? C9 Fe1 C10 C6 -118.9(4) . . . . ? C5 Fe1 C10 C6 165.1(3) . . . . ? C7 Fe1 C10 C6 -37.7(3) . . . . ? C9A Fe1 C10 C6 -128(3) . . . . ? C1 C2 C11 O1 159.8(4) . . . . ? C3 C2 C11 O1 -23.6(5) . . . . ? Fe1 C2 C11 O1 67.0(4) . . . . ? C1 C2 C11 C21 40.0(6) . . . . ? C3 C2 C11 C21 -143.4(4) . . . . ? Fe1 C2 C11 C21 -52.8(5) . . . . ? C1 C2 C11 C12 -86.4(5) . . . . ? C3 C2 C11 C12 90.3(5) . . . . ? Fe1 C2 C11 C12 -179.1(3) . . . . ? O1 C11 C12 C13 55.3(4) . . . . ? C2 C11 C12 C13 -60.8(4) . . . . ? C21 C11 C12 C13 171.9(3) . . . . ? O1 C11 C12 C15 -63.9(4) . . . . ? C2 C11 C12 C15 -180.0(3) . . . . ? C21 C11 C12 C15 52.7(4) . . . . ? O1 C11 C12 C14 175.5(3) . . . . ? C2 C11 C12 C14 59.3(4) . . . . ? C21 C11 C12 C14 -67.9(4) . . . . ? C21 C17 C18 C19 -1.1(7) . . . . ? C17 C18 C19 C20 -0.2(7) . . . . ? C18 C19 C20 C16 0.6(8) . . . . ? C21 C16 C20 C19 0.1(8) . . . . ? C20 C16 C21 C17 -1.3(7) . . . . ? C20 C16 C21 C11 179.9(4) . . . . ? C18 C17 C21 C16 1.8(6) . . . . ? C18 C17 C21 C11 -179.4(4) . . . . ? O1 C11 C21 C16 -175.2(4) . . . . ? C2 C11 C21 C16 -55.7(5) . . . . ? C12 C11 C21 C16 70.7(5) . . . . ? O1 C11 C21 C17 6.0(5) . . . . ? C2 C11 C21 C17 125.5(4) . . . . ? C12 C11 C21 C17 -108.1(4) . . . . ? C8A Fe1 C6A C7A -38.9(13) . . . . ? C3 Fe1 C6A C7A 131(2) . . . . ? C4 Fe1 C6A C7A 175(3) . . . . ? C6 Fe1 C6A C7A -155(9) . . . . ? C10 Fe1 C6A C7A -114(2) . . . . ? C1 Fe1 C6A C7A 44(3) . . . . ? C8 Fe1 C6A C7A -29(2) . . . . ? C9 Fe1 C6A C7A -72.8(19) . . . . ? C5 Fe1 C6A C7A -132(10) . . . . ? C7 Fe1 C6A C7A 9(4) . . . . ? C9A Fe1 C6A C7A -83.1(19) . . . . ? C8A Fe1 C6A C10A 81(2) . . . . ? C7A Fe1 C6A C10A 119.7(17) . . . . ? C3 Fe1 C6A C10A -109.4(18) . . . . ? C4 Fe1 C6A C10A -66(3) . . . . ? C6 Fe1 C6A C10A -35(9) . . . . ? C10 Fe1 C6A C10A 5.4(18) . . . . ? C1 Fe1 C6A C10A 164(3) . . . . ? C8 Fe1 C6A C10A 90.8(19) . . . . ? C9 Fe1 C6A C10A 46.9(17) . . . . ? C5 Fe1 C6A C10A -12(10) . . . . ? C7 Fe1 C6A C10A 128(4) . . . . ? C9A Fe1 C6A C10A 36.6(12) . . . . ? C10A C6A C7A C8A 0.0 . . . . ? Fe1 C6A C7A C8A 60(3) . . . . ? C10A C6A C7A Fe1 -60(3) . . . . ? C8A Fe1 C7A C6A 118.2(16) . . . . ? C3 Fe1 C7A C6A -74(2) . . . . ? C4 Fe1 C7A C6A -40(13) . . . . ? C6 Fe1 C7A C6A 6(2) . . . . ? C10 Fe1 C7A C6A 45.9(17) . . . . ? C1 Fe1 C7A C6A -157.4(18) . . . . ? C8 Fe1 C7A C6A 122(3) . . . . ? C9 Fe1 C7A C6A 88.6(18) . . . . ? C5 Fe1 C7A C6A 167(3) . . . . ? C7 Fe1 C7A C6A -20(7) . . . . ? C9A Fe1 C7A C6A 79.9(18) . . . . ? C3 Fe1 C7A C8A 167.5(17) . . . . ? C4 Fe1 C7A C8A -158(12) . . . . ? C6 Fe1 C7A C8A -112(2) . . . . ? C10 Fe1 C7A C8A -72.3(18) . . . . ? C1 Fe1 C7A C8A 84.4(19) . . . . ? C8 Fe1 C7A C8A 4(2) . . . . ? C9 Fe1 C7A C8A -29.6(17) . . . . ? C5 Fe1 C7A C8A 48(3) . . . . ? C7 Fe1 C7A C8A -139(8) . . . . ? C9A Fe1 C7A C8A -38.3(13) . . . . ? C6A C7A C8A C9A 0.0 . . . . ? Fe1 C7A C8A C9A 62(3) . . . . ? C6A C7A C8A Fe1 -62(3) . . . . ? C3 Fe1 C8A C7A -68(11) . . . . ? C4 Fe1 C8A C7A 176(2) . . . . ? C6 Fe1 C8A C7A 48.8(17) . . . . ? C10 Fe1 C8A C7A 91.4(18) . . . . ? C1 Fe1 C8A C7A -110.6(17) . . . . ? C8 Fe1 C8A C7A -9(6) . . . . ? C9 Fe1 C8A C7A 123(4) . . . . ? C5 Fe1 C8A C7A -152.7(16) . . . . ? C7 Fe1 C8A C7A 10.5(16) . . . . ? C9A Fe1 C8A C7A 118.2(15) . . . . ? C7A Fe1 C8A C9A -118.2(15) . . . . ? C3 Fe1 C8A C9A 174(11) . . . . ? C4 Fe1 C8A C9A 58(2) . . . . ? C6 Fe1 C8A C9A -69.4(17) . . . . ? C10 Fe1 C8A C9A -26.8(18) . . . . ? C1 Fe1 C8A C9A 131.2(17) . . . . ? C8 Fe1 C8A C9A -127(7) . . . . ? C9 Fe1 C8A C9A 5(3) . . . . ? C5 Fe1 C8A C9A 89.1(17) . . . . ? C7 Fe1 C8A C9A -107.7(19) . . . . ? C7A C8A C9A C10A 0.0 . . . . ? Fe1 C8A C9A C10A 60(3) . . . . ? C7A C8A C9A Fe1 -60(3) . . . . ? C8A Fe1 C9A C10A -119.7(16) . . . . ? C7A Fe1 C9A C10A -81(2) . . . . ? C3 Fe1 C9A C10A 62(4) . . . . ? C4 Fe1 C9A C10A 93.3(19) . . . . ? C6 Fe1 C9A C10A -24.7(16) . . . . ? C10 Fe1 C9A C10A 10(3) . . . . ? C1 Fe1 C9A C10A 173.8(17) . . . . ? C8 Fe1 C9A C10A -107(2) . . . . ? C9 Fe1 C9A C10A -134(12) . . . . ? C5 Fe1 C9A C10A 135.5(17) . . . . ? C7 Fe1 C9A C10A -67.9(17) . . . . ? C7A Fe1 C9A C8A 38.9(13) . . . . ? C3 Fe1 C9A C8A -178(4) . . . . ? C4 Fe1 C9A C8A -147(2) . . . . ? C6 Fe1 C9A C8A 95(2) . . . . ? C10 Fe1 C9A C8A 130(3) . . . . ? C1 Fe1 C9A C8A -66(2) . . . . ? C8 Fe1 C9A C8A 13(2) . . . . ? C9 Fe1 C9A C8A -14(12) . . . . ? C5 Fe1 C9A C8A -105(2) . . . . ? C7 Fe1 C9A C8A 52(2) . . . . ? C7A C6A C10A C9A 0.0 . . . . ? Fe1 C6A C10A C9A -57(3) . . . . ? C7A C6A C10A I2 174(7) . . . . ? Fe1 C6A C10A I2 117(6) . . . . ? C7A C6A C10A Fe1 57(3) . . . . ? C8A C9A C10A C6A 0.0 . . . . ? Fe1 C9A C10A C6A 57(3) . . . . ? C8A C9A C10A I2 -174(6) . . . . ? Fe1 C9A C10A I2 -117(5) . . . . ? C8A C9A C10A Fe1 -57(3) . . . . ? C8A Fe1 C10A C6A -83(2) . . . . ? C7A Fe1 C10A C6A -37.8(15) . . . . ? C3 Fe1 C10A C6A 91(2) . . . . ? C4 Fe1 C10A C6A 136(2) . . . . ? C6 Fe1 C10A C6A 13(3) . . . . ? C10 Fe1 C10A C6A -155(9) . . . . ? C1 Fe1 C10A C6A -142(6) . . . . ? C8 Fe1 C10A C6A -70(2) . . . . ? C9 Fe1 C10A C6A -111(3) . . . . ? C5 Fe1 C10A C6A 177(2) . . . . ? C7 Fe1 C10A C6A -26(2) . . . . ? C9A Fe1 C10A C6A -120.7(15) . . . . ? C8A Fe1 C10A C9A 37.8(15) . . . . ? C7A Fe1 C10A C9A 83(2) . . . . ? C3 Fe1 C10A C9A -148(2) . . . . ? C4 Fe1 C10A C9A -104(2) . . . . ? C6 Fe1 C10A C9A 133(3) . . . . ? C10 Fe1 C10A C9A -34(8) . . . . ? C1 Fe1 C10A C9A -22(6) . . . . ? C8 Fe1 C10A C9A 51(2) . . . . ? C9 Fe1 C10A C9A 10(2) . . . . ? C5 Fe1 C10A C9A -62(3) . . . . ? C7 Fe1 C10A C9A 95(2) . . . . ? C8A Fe1 C10A I2 154.9(14) . . . . ? C7A Fe1 C10A I2 -160.1(14) . . . . ? C3 Fe1 C10A I2 -31(2) . . . . ? C4 Fe1 C10A I2 14(2) . . . . ? C6 Fe1 C10A I2 -110(3) . . . . ? C10 Fe1 C10A I2 83(9) . . . . ? C1 Fe1 C10A I2 95(6) . . . . ? C8 Fe1 C10A I2 168(2) . . . . ? C9 Fe1 C10A I2 127(3) . . . . ? C5 Fe1 C10A I2 55(3) . . . . ? C7 Fe1 C10A I2 -148(2) . . . . ? C9A Fe1 C10A I2 117(2) . . . . ? C6A C10A I2 I2 -38(8) . . . 3_665 ? C9A C10A I2 I2 135(4) . . . 3_665 ? Fe1 C10A I2 I2 50(4) . . . 3_665 ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.336 _refine_diff_density_min -0.621 _refine_diff_density_rms 0.147 #===END data_mm9 _database_code_depnum_ccdc_archive 'CCDC 838245' #TrackingRef '- FinalCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H64 Fe N3 Na O Zn' _chemical_formula_sum 'C43 H64 Fe N3 Na O Zn' _chemical_formula_weight 783.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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' 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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0692(8) _cell_length_b 14.4319(10) _cell_length_c 14.6345(7) _cell_angle_alpha 102.227(5) _cell_angle_beta 111.723(5) _cell_angle_gamma 100.148(6) _cell_volume 2037.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 8682 _cell_measurement_theta_min 2.8688 _cell_measurement_theta_max 29.0423 _exptl_crystal_description Cubic _exptl_crystal_colour Orange _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.277 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 836 _exptl_absorpt_coefficient_mu 0.991 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.48981 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20067 _diffrn_reflns_av_R_equivalents 0.0562 _diffrn_reflns_av_sigmaI/netI 0.0747 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 27.00 _reflns_number_total 8608 _reflns_number_gt 6559 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^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 8608 _refine_ls_number_parameters 486 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0430 _refine_ls_wR_factor_ref 0.1091 _refine_ls_wR_factor_gt 0.0948 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.028 _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 Zn1 Zn 0.28012(3) 0.14518(2) 0.00489(2) 0.01703(9) Uani 1 1 d . . . O1 O 0.19486(16) 0.25410(12) 0.01873(12) 0.0176(4) Uani 1 1 d . . . Fe1 Fe 0.41686(3) 0.21964(3) 0.27430(3) 0.01825(10) Uani 1 1 d . . . Na3 Na 0.14002(10) 0.24600(8) -0.14552(7) 0.0216(2) Uani 1 1 d . A . N1 N 0.2975(2) 0.13513(15) -0.12242(15) 0.0174(5) Uani 1 1 d . . . N3 N 0.1422(2) 0.39701(17) -0.20212(17) 0.0276(5) Uani 1 1 d D . . N2 N -0.0933(2) 0.20089(17) -0.30718(17) 0.0277(5) Uani 1 1 d D . . C1 C 0.2215(2) 0.20526(18) 0.16971(18) 0.0158(5) Uani 1 1 d . . . C2 C 0.2267(2) 0.19863(19) 0.26781(19) 0.0195(6) Uani 1 1 d . . . H2 H 0.2006 0.2409 0.3118 0.023 Uiso 1 1 calc R . . C3 C 0.2776(3) 0.1178(2) 0.28722(19) 0.0215(6) Uani 1 1 d . . . H3 H 0.2903 0.0960 0.3461 0.026 Uiso 1 1 calc R . . C4 C 0.3065(2) 0.07519(19) 0.20385(18) 0.0195(6) Uani 1 1 d . . . H4 H 0.3429 0.0205 0.1981 0.023 Uiso 1 1 calc R . . C5 C 0.2718(2) 0.12801(18) 0.12965(18) 0.0174(5) Uani 1 1 d . . . C6 C 0.5951(3) 0.2683(2) 0.2639(2) 0.0293(7) Uani 1 1 d . . . H6 H 0.6126 0.2491 0.2049 0.035 Uiso 1 1 calc R . . C7 C 0.6153(3) 0.2216(2) 0.3418(2) 0.0278(6) Uani 1 1 d . . . H7 H 0.6486 0.1654 0.3444 0.033 Uiso 1 1 calc R . . C8 C 0.5771(3) 0.2737(2) 0.4160(2) 0.0294(7) Uani 1 1 d . . . H8 H 0.5808 0.2586 0.4769 0.035 Uiso 1 1 calc R . . C9 C 0.5327(3) 0.3519(2) 0.3828(2) 0.0310(7) Uani 1 1 d . . . H9 H 0.5007 0.3983 0.4173 0.037 Uiso 1 1 calc R . . C10 C 0.5443(3) 0.3487(2) 0.2891(2) 0.0313(7) Uani 1 1 d . . . H10 H 0.5219 0.3929 0.2499 0.038 Uiso 1 1 calc R . . C11 C 0.2300(3) 0.03652(19) -0.19956(19) 0.0202(6) Uani 1 1 d . . . C12 C 0.2310(3) 0.0404(2) -0.30309(19) 0.0253(6) Uani 1 1 d . . . H12A H 0.1723 0.0810 -0.3319 0.030 Uiso 1 1 calc R . . H12B H 0.1931 -0.0273 -0.3522 0.030 Uiso 1 1 calc R . . C13 C 0.3745(3) 0.0839(2) -0.2922(2) 0.0266(6) Uani 1 1 d . . . H13A H 0.4319 0.0404 -0.2697 0.032 Uiso 1 1 calc R . . H13B H 0.3707 0.0888 -0.3597 0.032 Uiso 1 1 calc R . . C14 C 0.4350(3) 0.1863(2) -0.2129(2) 0.0270(6) Uani 1 1 d . . . H14A H 0.3820 0.2309 -0.2396 0.032 Uiso 1 1 calc R . . H14B H 0.5290 0.2131 -0.2034 0.032 Uiso 1 1 calc R . . C15 C 0.4359(3) 0.1850(2) -0.1080(2) 0.0222(6) Uani 1 1 d . . . C16 C 0.5477(3) 0.1415(2) -0.0508(2) 0.0322(7) Uani 1 1 d . . . H16A H 0.5420 0.1355 0.0131 0.048 Uiso 1 1 calc R . . H16B H 0.6365 0.1851 -0.0341 0.048 Uiso 1 1 calc R . . H16C H 0.5360 0.0761 -0.0948 0.048 Uiso 1 1 calc R . . C17 C 0.4715(3) 0.2918(2) -0.0419(2) 0.0294(7) Uani 1 1 d . . . H17A H 0.4073 0.3245 -0.0788 0.044 Uiso 1 1 calc R . . H17B H 0.5635 0.3269 -0.0283 0.044 Uiso 1 1 calc R . . H17C H 0.4663 0.2925 0.0236 0.044 Uiso 1 1 calc R . . C18 C 0.0825(3) 0.0102(2) -0.2134(2) 0.0231(6) Uani 1 1 d . . . H18A H 0.0803 0.0061 -0.1480 0.035 Uiso 1 1 calc R . . H18B H 0.0320 -0.0535 -0.2667 0.035 Uiso 1 1 calc R . . H18C H 0.0410 0.0614 -0.2342 0.035 Uiso 1 1 calc R . . C19 C 0.2874(3) -0.0474(2) -0.1680(2) 0.0263(6) Uani 1 1 d . . . H19A H 0.3772 -0.0391 -0.1680 0.039 Uiso 1 1 calc R . . H19B H 0.2267 -0.1112 -0.2172 0.039 Uiso 1 1 calc R . . H19C H 0.2949 -0.0453 -0.0987 0.039 Uiso 1 1 calc R . . C20 C 0.1668(2) 0.27316(19) 0.10552(18) 0.0175(5) Uani 1 1 d . . . C21 C 0.0060(2) 0.24680(19) 0.06509(18) 0.0179(5) Uani 1 1 d . . . C22 C -0.0436(3) 0.2619(2) 0.15044(19) 0.0227(6) Uani 1 1 d . . . H22A H -0.1428 0.2446 0.1194 0.034 Uiso 1 1 calc R . . H22B H -0.0065 0.3312 0.1932 0.034 Uiso 1 1 calc R . . H22C H -0.0131 0.2195 0.1934 0.034 Uiso 1 1 calc R . . C23 C -0.0472(3) 0.3133(2) -0.00145(19) 0.0231(6) Uani 1 1 d . . . H23A H -0.1463 0.2953 -0.0298 0.035 Uiso 1 1 calc R . . H23B H -0.0191 0.3042 -0.0581 0.035 Uiso 1 1 calc R . . H23C H -0.0099 0.3826 0.0414 0.035 Uiso 1 1 calc R . . C24 C -0.0568(3) 0.1392(2) -0.0014(2) 0.0246(6) Uani 1 1 d . . . H24A H -0.0192 0.0967 0.0389 0.037 Uiso 1 1 calc R . . H24B H -0.0364 0.1296 -0.0619 0.037 Uiso 1 1 calc R . . H24C H -0.1552 0.1220 -0.0241 0.037 Uiso 1 1 calc R . . C25 C 0.2326(2) 0.38300(19) 0.16760(19) 0.0178(5) Uani 1 1 d . . . C26 C 0.2871(3) 0.44674(19) 0.1247(2) 0.0239(6) Uani 1 1 d . . . H26 H 0.2855 0.4207 0.0588 0.029 Uiso 1 1 calc R . . C27 C 0.3436(3) 0.5466(2) 0.1749(2) 0.0329(7) Uani 1 1 d . . . H27 H 0.3798 0.5879 0.1431 0.040 Uiso 1 1 calc R . . C28 C 0.3481(3) 0.5872(2) 0.2705(2) 0.0301(7) Uani 1 1 d . . . H28 H 0.3850 0.6562 0.3044 0.036 Uiso 1 1 calc R . . C29 C 0.2970(3) 0.5245(2) 0.3163(2) 0.0265(6) Uani 1 1 d . . . H29 H 0.3015 0.5507 0.3831 0.032 Uiso 1 1 calc R . . C30 C 0.2401(3) 0.42503(19) 0.26544(19) 0.0209(6) Uani 1 1 d . . . H30 H 0.2051 0.3838 0.2978 0.025 Uiso 1 1 calc R . . C39 C 0.1984(3) 0.4029(2) 0.5008(2) 0.0309(7) Uani 1 1 d . . . H39 H 0.2141 0.4713 0.5068 0.037 Uiso 1 1 calc R . . C41 C 0.1559(3) 0.2060(2) 0.4875(2) 0.0380(8) Uani 1 1 d . . . H41 H 0.1405 0.1381 0.4834 0.046 Uiso 1 1 calc R . . C37 C 0.0662(3) 0.3404(2) 0.4470(2) 0.0300(7) Uani 1 1 d . . . C42 C 0.2853(3) 0.2682(3) 0.5391(2) 0.0377(8) Uani 1 1 d . . . H42 H 0.3596 0.2436 0.5702 0.045 Uiso 1 1 calc R . . C40 C 0.0483(3) 0.2414(2) 0.4419(2) 0.0332(7) Uani 1 1 d . . . H40 H -0.0403 0.1970 0.4061 0.040 Uiso 1 1 calc R . . C43 C 0.3062(3) 0.3672(2) 0.5451(2) 0.0373(8) Uani 1 1 d . . . H43 H 0.3954 0.4108 0.5799 0.045 Uiso 1 1 calc R . . C38 C -0.0518(3) 0.3788(3) 0.3995(2) 0.0415(8) Uani 1 1 d . . . H38A H -0.1062 0.3381 0.3275 0.062 Uiso 1 1 calc R . . H38B H -0.0187 0.4473 0.4018 0.062 Uiso 1 1 calc R . . H38C H -0.1078 0.3762 0.4380 0.062 Uiso 1 1 calc R . . C33 C -0.1026(10) 0.1346(4) -0.4019(6) 0.0335(14) Uani 0.816(4) 1 d PD A 1 H33A H -0.1059 0.0683 -0.3949 0.050 Uiso 0.816(4) 1 calc PR A 1 H33B H -0.0231 0.1593 -0.4138 0.050 Uiso 0.816(4) 1 calc PR A 1 H33C H -0.1849 0.1319 -0.4604 0.050 Uiso 0.816(4) 1 calc PR A 1 C34 C -0.2091(7) 0.1590(4) -0.2887(6) 0.0387(15) Uani 0.816(4) 1 d PD A 1 H34A H -0.2933 0.1518 -0.3479 0.058 Uiso 0.816(4) 1 calc PR A 1 H34B H -0.2062 0.2030 -0.2264 0.058 Uiso 0.816(4) 1 calc PR A 1 H34C H -0.2055 0.0941 -0.2793 0.058 Uiso 0.816(4) 1 calc PR A 1 C31 C -0.0955(8) 0.2993(4) -0.3192(4) 0.0411(16) Uani 0.816(4) 1 d PD A 1 H31A H -0.1195 0.3360 -0.2662 0.049 Uiso 0.816(4) 1 calc PR A 1 H31B H -0.1673 0.2913 -0.3877 0.049 Uiso 0.816(4) 1 calc PR A 1 C35 C 0.2714(4) 0.4403(3) -0.2065(4) 0.0396(11) Uani 0.816(4) 1 d PD A 1 H35A H 0.2924 0.3896 -0.2495 0.059 Uiso 0.816(4) 1 calc PR A 1 H35B H 0.3446 0.4651 -0.1366 0.059 Uiso 0.816(4) 1 calc PR A 1 H35C H 0.2623 0.4949 -0.2362 0.059 Uiso 0.816(4) 1 calc PR A 1 C32 C 0.0359(4) 0.3595(3) -0.3097(3) 0.0357(10) Uani 0.816(4) 1 d PD A 1 H32A H 0.0686 0.3185 -0.3536 0.043 Uiso 0.816(4) 1 calc PR A 1 H32B H 0.0202 0.4163 -0.3358 0.043 Uiso 0.816(4) 1 calc PR A 1 C36 C 0.1122(5) 0.4749(3) -0.1404(3) 0.0378(11) Uani 0.816(4) 1 d PD A 1 H36A H 0.1846 0.4999 -0.0701 0.057 Uiso 0.816(4) 1 calc PR A 1 H36B H 0.0258 0.4485 -0.1381 0.057 Uiso 0.816(4) 1 calc PR A 1 H36C H 0.1059 0.5289 -0.1713 0.057 Uiso 0.816(4) 1 calc PR A 1 C36A C 0.194(2) 0.4891(12) -0.1101(13) 0.0378(11) Uani 0.184(4) 1 d PD A 2 H36D H 0.2902 0.4981 -0.0670 0.057 Uiso 0.184(4) 1 calc PR A 2 H36E H 0.1421 0.4817 -0.0695 0.057 Uiso 0.184(4) 1 calc PR A 2 H36F H 0.1846 0.5467 -0.1345 0.057 Uiso 0.184(4) 1 calc PR A 2 C35A C 0.218(2) 0.4040(15) -0.2603(16) 0.0396(11) Uani 0.184(4) 1 d PD A 2 H35D H 0.1751 0.3487 -0.3242 0.059 Uiso 0.184(4) 1 calc PR A 2 H35E H 0.3102 0.4018 -0.2201 0.059 Uiso 0.184(4) 1 calc PR A 2 H35F H 0.2221 0.4664 -0.2770 0.059 Uiso 0.184(4) 1 calc PR A 2 C32A C -0.0057(14) 0.3870(12) -0.2603(12) 0.0357(10) Uani 0.184(4) 1 d PD A 2 H32C H -0.0138 0.4410 -0.2922 0.043 Uiso 0.184(4) 1 calc PR A 2 H32D H -0.0463 0.3964 -0.2103 0.043 Uiso 0.184(4) 1 calc PR A 2 C31A C -0.088(4) 0.2894(14) -0.3443(19) 0.0411(16) Uani 0.184(4) 1 d PD A 2 H31C H -0.1818 0.2927 -0.3801 0.049 Uiso 0.184(4) 1 calc PR A 2 H31D H -0.0494 0.2807 -0.3956 0.049 Uiso 0.184(4) 1 calc PR A 2 C33A C -0.118(5) 0.115(2) -0.394(3) 0.0335(14) Uani 0.184(4) 1 d PD A 2 H33D H -0.1208 0.0558 -0.3720 0.050 Uiso 0.184(4) 1 calc PR A 2 H33E H -0.0448 0.1268 -0.4163 0.050 Uiso 0.184(4) 1 calc PR A 2 H33F H -0.2047 0.1068 -0.4515 0.050 Uiso 0.184(4) 1 calc PR A 2 C34A C -0.208(3) 0.191(2) -0.277(3) 0.0387(15) Uani 0.184(4) 1 d PD A 2 H34D H -0.2925 0.1815 -0.3376 0.058 Uiso 0.184(4) 1 calc PR A 2 H34E H -0.1924 0.2513 -0.2233 0.058 Uiso 0.184(4) 1 calc PR A 2 H34F H -0.2159 0.1343 -0.2510 0.058 Uiso 0.184(4) 1 calc PR A 2 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 Zn1 0.01873(16) 0.01951(17) 0.01428(16) 0.00485(13) 0.00811(12) 0.00661(13) O1 0.0203(9) 0.0211(10) 0.0162(9) 0.0062(8) 0.0111(7) 0.0088(8) Fe1 0.0170(2) 0.0205(2) 0.01452(19) 0.00422(16) 0.00461(15) 0.00458(16) Na3 0.0268(6) 0.0251(6) 0.0179(5) 0.0102(5) 0.0106(4) 0.0122(5) N1 0.0191(11) 0.0185(11) 0.0153(10) 0.0042(9) 0.0087(9) 0.0051(9) N3 0.0370(14) 0.0247(13) 0.0253(13) 0.0092(11) 0.0149(11) 0.0127(11) N2 0.0271(13) 0.0295(14) 0.0238(12) 0.0074(11) 0.0074(10) 0.0096(11) C1 0.0132(12) 0.0171(13) 0.0163(12) 0.0052(11) 0.0059(10) 0.0031(10) C2 0.0177(13) 0.0234(14) 0.0166(13) 0.0047(11) 0.0074(10) 0.0049(11) C3 0.0225(14) 0.0237(15) 0.0180(13) 0.0098(12) 0.0074(11) 0.0039(12) C4 0.0231(14) 0.0168(13) 0.0176(13) 0.0064(11) 0.0068(11) 0.0060(11) C5 0.0164(13) 0.0157(13) 0.0176(13) 0.0025(11) 0.0062(10) 0.0036(10) C6 0.0173(14) 0.0383(18) 0.0259(15) 0.0084(14) 0.0061(12) 0.0013(13) C7 0.0193(14) 0.0295(16) 0.0271(15) 0.0066(13) 0.0023(12) 0.0081(12) C8 0.0226(15) 0.0380(18) 0.0169(14) 0.0044(13) 0.0004(11) 0.0058(13) C9 0.0202(15) 0.0272(16) 0.0289(16) -0.0030(13) 0.0006(12) 0.0027(12) C10 0.0173(14) 0.0284(16) 0.0391(18) 0.0130(14) 0.0035(13) 0.0003(12) C11 0.0235(14) 0.0209(14) 0.0180(13) 0.0043(11) 0.0114(11) 0.0068(11) C12 0.0327(16) 0.0268(15) 0.0172(13) 0.0060(12) 0.0117(12) 0.0086(13) C13 0.0347(16) 0.0340(17) 0.0215(14) 0.0127(13) 0.0192(12) 0.0132(13) C14 0.0285(15) 0.0317(16) 0.0266(15) 0.0118(13) 0.0173(13) 0.0066(13) C15 0.0207(14) 0.0248(15) 0.0218(14) 0.0054(12) 0.0112(11) 0.0051(12) C16 0.0193(14) 0.0465(19) 0.0294(16) 0.0119(15) 0.0079(12) 0.0106(14) C17 0.0257(15) 0.0309(17) 0.0283(15) 0.0040(13) 0.0138(12) 0.0010(13) C18 0.0231(14) 0.0224(15) 0.0211(14) 0.0045(12) 0.0089(11) 0.0035(12) C19 0.0343(16) 0.0229(15) 0.0278(15) 0.0104(13) 0.0162(13) 0.0120(13) C20 0.0191(13) 0.0197(13) 0.0151(12) 0.0040(11) 0.0098(10) 0.0048(11) C21 0.0189(13) 0.0211(14) 0.0161(13) 0.0073(11) 0.0084(10) 0.0072(11) C22 0.0174(13) 0.0301(16) 0.0206(14) 0.0074(12) 0.0089(11) 0.0050(12) C23 0.0200(14) 0.0304(16) 0.0204(14) 0.0066(12) 0.0095(11) 0.0101(12) C24 0.0193(14) 0.0243(15) 0.0252(15) 0.0034(12) 0.0074(11) 0.0035(12) C25 0.0152(12) 0.0198(14) 0.0185(13) 0.0068(11) 0.0055(10) 0.0075(11) C26 0.0277(15) 0.0208(14) 0.0240(14) 0.0062(12) 0.0125(12) 0.0062(12) C27 0.0345(17) 0.0252(16) 0.0408(18) 0.0137(14) 0.0177(14) 0.0043(13) C28 0.0272(16) 0.0187(15) 0.0355(17) 0.0020(13) 0.0078(13) 0.0048(12) C29 0.0278(15) 0.0255(15) 0.0193(14) 0.0025(12) 0.0041(12) 0.0098(12) C30 0.0230(14) 0.0199(14) 0.0200(13) 0.0052(12) 0.0092(11) 0.0072(11) C39 0.0320(17) 0.0327(17) 0.0276(16) 0.0101(14) 0.0140(13) 0.0038(14) C41 0.061(2) 0.0342(18) 0.0298(17) 0.0105(15) 0.0304(16) 0.0129(17) C37 0.0338(17) 0.0397(18) 0.0171(14) 0.0067(13) 0.0147(12) 0.0054(14) C42 0.045(2) 0.048(2) 0.0257(16) 0.0133(16) 0.0167(14) 0.0202(17) C40 0.0383(18) 0.0313(17) 0.0245(15) 0.0002(14) 0.0180(14) -0.0040(14) C43 0.0352(18) 0.041(2) 0.0308(17) 0.0107(15) 0.0112(14) 0.0058(15) C38 0.0324(18) 0.055(2) 0.0331(17) 0.0097(16) 0.0129(14) 0.0102(16) C33 0.043(3) 0.036(3) 0.027(2) 0.016(2) 0.0156(16) 0.018(3) C34 0.0309(18) 0.053(4) 0.026(3) 0.004(4) 0.0094(17) 0.011(3) C31 0.044(2) 0.035(2) 0.035(3) 0.010(2) 0.002(3) 0.0225(19) C35 0.047(3) 0.030(3) 0.050(3) 0.016(2) 0.027(2) 0.012(2) C32 0.055(3) 0.031(2) 0.023(2) 0.0154(17) 0.0144(17) 0.0146(18) C36 0.059(3) 0.029(2) 0.035(2) 0.0120(19) 0.025(2) 0.021(2) C36A 0.059(3) 0.029(2) 0.035(2) 0.0120(19) 0.025(2) 0.021(2) C35A 0.047(3) 0.030(3) 0.050(3) 0.016(2) 0.027(2) 0.012(2) C32A 0.055(3) 0.031(2) 0.023(2) 0.0154(17) 0.0144(17) 0.0146(18) C31A 0.044(2) 0.035(2) 0.035(3) 0.010(2) 0.002(3) 0.0225(19) C33A 0.043(3) 0.036(3) 0.027(2) 0.016(2) 0.0156(16) 0.018(3) C34A 0.0309(18) 0.053(4) 0.026(3) 0.004(4) 0.0094(17) 0.011(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 Zn1 N1 1.9210(19) . ? Zn1 C5 1.926(2) . ? Zn1 O1 1.9829(18) . ? Zn1 Na3 2.9987(10) . ? O1 C20 1.400(3) . ? O1 Na3 2.2217(18) . ? Fe1 C3 2.026(2) . ? Fe1 C2 2.037(2) . ? Fe1 C9 2.038(3) . ? Fe1 C8 2.039(3) . ? Fe1 C4 2.040(2) . ? Fe1 C7 2.040(3) . ? Fe1 C10 2.046(3) . ? Fe1 C6 2.047(3) . ? Fe1 C1 2.079(2) . ? Fe1 C5 2.088(2) . ? Na3 N3 2.489(2) . ? Na3 N1 2.547(2) . ? Na3 N2 2.631(2) . ? N1 C11 1.476(3) . ? N1 C15 1.489(3) . ? N3 C35A 1.406(14) . ? N3 C36 1.454(4) . ? N3 C32 1.483(4) . ? N3 C35 1.486(4) . ? N3 C32A 1.503(13) . ? N3 C36A 1.519(14) . ? N2 C34 1.461(5) . ? N2 C33 1.465(6) . ? N2 C31 1.471(5) . ? N2 C33A 1.474(19) . ? N2 C34A 1.486(18) . ? N2 C31A 1.490(19) . ? C1 C2 1.440(3) . ? C1 C5 1.442(4) . ? C1 C20 1.545(3) . ? C2 C3 1.419(4) . ? C2 H2 0.9500 . ? C3 C4 1.417(4) . ? C3 H3 0.9500 . ? C4 C5 1.433(3) . ? C4 H4 0.9500 . ? C6 C7 1.412(4) . ? C6 C10 1.414(4) . ? C6 H6 0.9500 . ? C7 C8 1.424(4) . ? C7 H7 0.9500 . ? C8 C9 1.415(4) . ? C8 H8 0.9500 . ? C9 C10 1.417(4) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.532(3) . ? C11 C18 1.535(3) . ? C11 C19 1.541(4) . ? C12 C13 1.537(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.526(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.536(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C17 1.530(4) . ? C15 C16 1.535(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C25 1.537(3) . ? C20 C21 1.597(3) . ? C21 C24 1.523(3) . ? C21 C22 1.530(3) . ? C21 C23 1.545(4) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.391(3) . ? C25 C30 1.397(3) . ? C26 C27 1.379(4) . ? C26 H26 0.9500 . ? C27 C28 1.376(4) . ? C27 H27 0.9500 . ? C28 C29 1.394(4) . ? C28 H28 0.9500 . ? C29 C30 1.376(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C39 C43 1.376(4) . ? C39 C37 1.399(4) . ? C39 H39 0.9500 . ? C41 C42 1.374(4) . ? C41 C40 1.376(4) . ? C41 H41 0.9500 . ? C37 C40 1.390(4) . ? C37 C38 1.498(4) . ? C42 C43 1.385(4) . ? C42 H42 0.9500 . ? C40 H40 0.9500 . ? C43 H43 0.9500 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C31 C32 1.498(8) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C36A H36D 0.9800 . ? C36A H36E 0.9800 . ? C36A H36F 0.9800 . ? C35A H35D 0.9800 . ? C35A H35E 0.9800 . ? C35A H35F 0.9800 . ? C32A C31A 1.520(18) . ? C32A H32C 0.9900 . ? C32A H32D 0.9900 . ? C31A H31C 0.9900 . ? C31A H31D 0.9900 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 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 N1 Zn1 C5 167.47(10) . . ? N1 Zn1 O1 103.71(8) . . ? C5 Zn1 O1 88.52(9) . . ? N1 Zn1 Na3 57.48(7) . . ? C5 Zn1 Na3 133.63(8) . . ? O1 Zn1 Na3 47.80(5) . . ? C20 O1 Zn1 114.41(14) . . ? C20 O1 Na3 149.98(15) . . ? Zn1 O1 Na3 90.81(7) . . ? C3 Fe1 C2 40.88(10) . . ? C3 Fe1 C9 125.46(11) . . ? C2 Fe1 C9 107.23(11) . . ? C3 Fe1 C8 106.08(11) . . ? C2 Fe1 C8 118.11(11) . . ? C9 Fe1 C8 40.60(11) . . ? C3 Fe1 C4 40.79(10) . . ? C2 Fe1 C4 68.69(11) . . ? C9 Fe1 C4 162.96(11) . . ? C8 Fe1 C4 125.44(11) . . ? C3 Fe1 C7 118.10(11) . . ? C2 Fe1 C7 152.57(11) . . ? C9 Fe1 C7 68.47(12) . . ? C8 Fe1 C7 40.86(11) . . ? C4 Fe1 C7 107.07(11) . . ? C3 Fe1 C10 163.91(12) . . ? C2 Fe1 C10 127.23(12) . . ? C9 Fe1 C10 40.59(11) . . ? C8 Fe1 C10 68.19(11) . . ? C4 Fe1 C10 154.68(12) . . ? C7 Fe1 C10 68.12(12) . . ? C3 Fe1 C6 153.16(12) . . ? C2 Fe1 C6 165.27(11) . . ? C9 Fe1 C6 68.27(12) . . ? C8 Fe1 C6 68.28(11) . . ? C4 Fe1 C6 119.76(12) . . ? C7 Fe1 C6 40.43(11) . . ? C10 Fe1 C6 40.43(12) . . ? C3 Fe1 C1 68.52(10) . . ? C2 Fe1 C1 40.94(9) . . ? C9 Fe1 C1 120.33(11) . . ? C8 Fe1 C1 153.73(11) . . ? C4 Fe1 C1 68.18(10) . . ? C7 Fe1 C1 164.70(10) . . ? C10 Fe1 C1 109.54(10) . . ? C6 Fe1 C1 128.08(10) . . ? C3 Fe1 C5 68.62(10) . . ? C2 Fe1 C5 68.80(10) . . ? C9 Fe1 C5 155.00(11) . . ? C8 Fe1 C5 163.54(12) . . ? C4 Fe1 C5 40.60(9) . . ? C7 Fe1 C5 126.60(11) . . ? C10 Fe1 C5 121.02(11) . . ? C6 Fe1 C5 108.97(11) . . ? C1 Fe1 C5 40.51(10) . . ? O1 Na3 N3 121.38(8) . . ? O1 Na3 N1 79.84(7) . . ? N3 Na3 N1 132.61(8) . . ? O1 Na3 N2 133.03(8) . . ? N3 Na3 N2 75.14(8) . . ? N1 Na3 N2 123.44(8) . . ? O1 Na3 Zn1 41.39(5) . . ? N3 Na3 Zn1 148.45(7) . . ? N1 Na3 Zn1 39.48(5) . . ? N2 Na3 Zn1 136.39(6) . . ? C11 N1 C15 116.9(2) . . ? C11 N1 Zn1 114.24(14) . . ? C15 N1 Zn1 113.55(15) . . ? C11 N1 Na3 111.22(15) . . ? C15 N1 Na3 113.20(15) . . ? Zn1 N1 Na3 83.03(8) . . ? C35A N3 C36 129.4(9) . . ? C35A N3 C32 77.4(9) . . ? C36 N3 C32 110.7(3) . . ? C36 N3 C35 108.0(3) . . ? C32 N3 C35 107.1(3) . . ? C35A N3 C32A 114.4(11) . . ? C36 N3 C32A 74.0(7) . . ? C35 N3 C32A 137.1(7) . . ? C35A N3 C36A 110.8(11) . . ? C32 N3 C36A 137.8(8) . . ? C35 N3 C36A 82.0(8) . . ? C32A N3 C36A 105.4(11) . . ? C35A N3 Na3 111.8(8) . . ? C36 N3 Na3 114.3(2) . . ? C32 N3 Na3 103.09(18) . . ? C35 N3 Na3 113.5(2) . . ? C32A N3 Na3 103.2(6) . . ? C36A N3 Na3 110.8(7) . . ? C34 N2 C33 108.0(4) . . ? C34 N2 C31 110.2(4) . . ? C33 N2 C31 109.7(4) . . ? C34 N2 C33A 96.0(16) . . ? C31 N2 C33A 122.1(17) . . ? C33 N2 C34A 121.8(15) . . ? C31 N2 C34A 93.8(13) . . ? C33A N2 C34A 111(2) . . ? C34 N2 C31A 120.5(18) . . ? C33 N2 C31A 94.4(12) . . ? C33A N2 C31A 107.3(19) . . ? C34A N2 C31A 106(2) . . ? C34 N2 Na3 113.2(3) . . ? C33 N2 Na3 115.1(5) . . ? C31 N2 Na3 100.3(3) . . ? C33A N2 Na3 116(2) . . ? C34A N2 Na3 111.4(17) . . ? C31A N2 Na3 104.6(13) . . ? C2 C1 C5 107.9(2) . . ? C2 C1 C20 131.5(2) . . ? C5 C1 C20 120.5(2) . . ? C2 C1 Fe1 67.97(13) . . ? C5 C1 Fe1 70.08(14) . . ? C20 C1 Fe1 130.29(16) . . ? C3 C2 C1 107.9(2) . . ? C3 C2 Fe1 69.16(15) . . ? C1 C2 Fe1 71.09(13) . . ? C3 C2 H2 126.1 . . ? C1 C2 H2 126.1 . . ? Fe1 C2 H2 125.3 . . ? C4 C3 C2 108.4(2) . . ? C4 C3 Fe1 70.13(14) . . ? C2 C3 Fe1 69.96(14) . . ? C4 C3 H3 125.8 . . ? C2 C3 H3 125.8 . . ? Fe1 C3 H3 125.7 . . ? C3 C4 C5 109.0(2) . . ? C3 C4 Fe1 69.08(15) . . ? C5 C4 Fe1 71.49(14) . . ? C3 C4 H4 125.5 . . ? C5 C4 H4 125.5 . . ? Fe1 C4 H4 125.5 . . ? C4 C5 C1 106.8(2) . . ? C4 C5 Zn1 145.3(2) . . ? C1 C5 Zn1 107.50(17) . . ? C4 C5 Fe1 67.91(13) . . ? C1 C5 Fe1 69.40(14) . . ? Zn1 C5 Fe1 120.94(11) . . ? C7 C6 C10 108.1(3) . . ? C7 C6 Fe1 69.55(15) . . ? C10 C6 Fe1 69.75(16) . . ? C7 C6 H6 125.9 . . ? C10 C6 H6 125.9 . . ? Fe1 C6 H6 126.3 . . ? C6 C7 C8 107.9(3) . . ? C6 C7 Fe1 70.02(15) . . ? C8 C7 Fe1 69.53(16) . . ? C6 C7 H7 126.1 . . ? C8 C7 H7 126.1 . . ? Fe1 C7 H7 126.0 . . ? C9 C8 C7 107.9(2) . . ? C9 C8 Fe1 69.66(15) . . ? C7 C8 Fe1 69.61(15) . . ? C9 C8 H8 126.1 . . ? C7 C8 H8 126.1 . . ? Fe1 C8 H8 126.2 . . ? C8 C9 C10 107.9(3) . . ? C8 C9 Fe1 69.74(16) . . ? C10 C9 Fe1 69.98(16) . . ? C8 C9 H9 126.0 . . ? C10 C9 H9 126.0 . . ? Fe1 C9 H9 125.8 . . ? C6 C10 C9 108.2(3) . . ? C6 C10 Fe1 69.82(16) . . ? C9 C10 Fe1 69.43(15) . . ? C6 C10 H10 125.9 . . ? C9 C10 H10 125.9 . . ? Fe1 C10 H10 126.4 . . ? N1 C11 C12 110.1(2) . . ? N1 C11 C18 106.4(2) . . ? C12 C11 C18 108.6(2) . . ? N1 C11 C19 115.2(2) . . ? C12 C11 C19 109.9(2) . . ? C18 C11 C19 106.3(2) . . ? C11 C12 C13 112.1(2) . . ? C11 C12 H12A 109.2 . . ? C13 C12 H12A 109.2 . . ? C11 C12 H12B 109.2 . . ? C13 C12 H12B 109.2 . . ? H12A C12 H12B 107.9 . . ? C14 C13 C12 109.0(2) . . ? C14 C13 H13A 109.9 . . ? C12 C13 H13A 109.9 . . ? C14 C13 H13B 109.9 . . ? C12 C13 H13B 109.9 . . ? H13A C13 H13B 108.3 . . ? C13 C14 C15 112.6(2) . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? N1 C15 C17 106.7(2) . . ? N1 C15 C16 114.9(2) . . ? C17 C15 C16 106.7(2) . . ? N1 C15 C14 109.8(2) . . ? C17 C15 C14 108.1(2) . . ? C16 C15 C14 110.3(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C11 C18 H18A 109.5 . . ? C11 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C11 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C11 C19 H19A 109.5 . . ? C11 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C11 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O1 C20 C25 108.93(19) . . ? O1 C20 C1 108.4(2) . . ? C25 C20 C1 111.90(19) . . ? O1 C20 C21 107.39(18) . . ? C25 C20 C21 110.5(2) . . ? C1 C20 C21 109.49(18) . . ? C24 C21 C22 107.9(2) . . ? C24 C21 C23 108.9(2) . . ? C22 C21 C23 107.3(2) . . ? C24 C21 C20 109.3(2) . . ? C22 C21 C20 114.57(19) . . ? C23 C21 C20 108.72(19) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 C30 116.5(2) . . ? C26 C25 C20 119.1(2) . . ? C30 C25 C20 124.3(2) . . ? C27 C26 C25 122.0(3) . . ? C27 C26 H26 119.0 . . ? C25 C26 H26 119.0 . . ? C28 C27 C26 120.8(3) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C27 C28 C29 118.3(3) . . ? C27 C28 H28 120.8 . . ? C29 C28 H28 120.8 . . ? C30 C29 C28 120.5(3) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C25 121.8(2) . . ? C29 C30 H30 119.1 . . ? C25 C30 H30 119.1 . . ? C43 C39 C37 121.2(3) . . ? C43 C39 H39 119.4 . . ? C37 C39 H39 119.4 . . ? C42 C41 C40 120.6(3) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C40 C37 C39 117.2(3) . . ? C40 C37 C38 121.3(3) . . ? C39 C37 C38 121.6(3) . . ? C41 C42 C43 119.1(3) . . ? C41 C42 H42 120.4 . . ? C43 C42 H42 120.4 . . ? C41 C40 C37 121.6(3) . . ? C41 C40 H40 119.2 . . ? C37 C40 H40 119.2 . . ? C39 C43 C42 120.4(3) . . ? C39 C43 H43 119.8 . . ? C42 C43 H43 119.8 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N2 C33 H33A 109.5 . . ? N2 C33 H33B 109.5 . . ? N2 C33 H33C 109.5 . . ? N2 C34 H34A 109.5 . . ? N2 C34 H34B 109.5 . . ? N2 C34 H34C 109.5 . . ? N2 C31 C32 114.1(5) . . ? N2 C31 H31A 108.7 . . ? C32 C31 H31A 108.7 . . ? N2 C31 H31B 108.7 . . ? C32 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? N3 C35 H35A 109.5 . . ? N3 C35 H35B 109.5 . . ? N3 C35 H35C 109.5 . . ? N3 C32 C31 112.9(3) . . ? N3 C32 H32A 109.0 . . ? C31 C32 H32A 109.0 . . ? N3 C32 H32B 109.0 . . ? C31 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? N3 C36 H36A 109.5 . . ? N3 C36 H36B 109.5 . . ? N3 C36 H36C 109.5 . . ? N3 C36A H36D 109.5 . . ? N3 C36A H36E 109.5 . . ? H36D C36A H36E 109.5 . . ? N3 C36A H36F 109.5 . . ? H36D C36A H36F 109.5 . . ? H36E C36A H36F 109.5 . . ? N3 C35A H35D 109.5 . . ? N3 C35A H35E 109.5 . . ? H35D C35A H35E 109.5 . . ? N3 C35A H35F 109.5 . . ? H35D C35A H35F 109.5 . . ? H35E C35A H35F 109.5 . . ? N3 C32A C31A 116(2) . . ? N3 C32A H32C 108.4 . . ? C31A C32A H32C 108.4 . . ? N3 C32A H32D 108.4 . . ? C31A C32A H32D 108.4 . . ? H32C C32A H32D 107.4 . . ? N2 C31A C32A 114.8(17) . . ? N2 C31A H31C 108.6 . . ? C32A C31A H31C 108.6 . . ? N2 C31A H31D 108.6 . . ? C32A C31A H31D 108.6 . . ? H31C C31A H31D 107.5 . . ? N2 C33A H33D 109.5 . . ? N2 C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? N2 C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? N2 C34A H34D 109.5 . . ? N2 C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? N2 C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 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 N1 Zn1 O1 C20 177.69(15) . . . . ? C5 Zn1 O1 C20 0.43(16) . . . . ? Na3 Zn1 O1 C20 163.21(17) . . . . ? N1 Zn1 O1 Na3 14.48(8) . . . . ? C5 Zn1 O1 Na3 -162.78(8) . . . . ? C20 O1 Na3 N3 66.9(3) . . . . ? Zn1 O1 Na3 N3 -144.85(8) . . . . ? C20 O1 Na3 N1 -159.0(3) . . . . ? Zn1 O1 Na3 N1 -10.73(6) . . . . ? C20 O1 Na3 N2 -32.2(3) . . . . ? Zn1 O1 Na3 N2 116.04(10) . . . . ? C20 O1 Na3 Zn1 -148.3(3) . . . . ? N1 Zn1 Na3 O1 -163.26(10) . . . . ? C5 Zn1 Na3 O1 24.13(12) . . . . ? N1 Zn1 Na3 N3 -93.31(15) . . . . ? C5 Zn1 Na3 N3 94.07(16) . . . . ? O1 Zn1 Na3 N3 69.94(14) . . . . ? C5 Zn1 Na3 N1 -172.61(12) . . . . ? O1 Zn1 Na3 N1 163.26(10) . . . . ? N1 Zn1 Na3 N2 88.98(12) . . . . ? C5 Zn1 Na3 N2 -83.63(14) . . . . ? O1 Zn1 Na3 N2 -107.76(11) . . . . ? C5 Zn1 N1 C11 44.4(5) . . . . ? O1 Zn1 N1 C11 -122.87(17) . . . . ? Na3 Zn1 N1 C11 -110.18(18) . . . . ? C5 Zn1 N1 C15 -93.1(4) . . . . ? O1 Zn1 N1 C15 99.62(18) . . . . ? Na3 Zn1 N1 C15 112.31(18) . . . . ? C5 Zn1 N1 Na3 154.6(4) . . . . ? O1 Zn1 N1 Na3 -12.69(7) . . . . ? O1 Na3 N1 C11 124.51(15) . . . . ? N3 Na3 N1 C11 -111.86(16) . . . . ? N2 Na3 N1 C11 -10.92(18) . . . . ? Zn1 Na3 N1 C11 113.35(16) . . . . ? O1 Na3 N1 C15 -101.52(16) . . . . ? N3 Na3 N1 C15 22.1(2) . . . . ? N2 Na3 N1 C15 123.05(15) . . . . ? Zn1 Na3 N1 C15 -112.68(17) . . . . ? O1 Na3 N1 Zn1 11.16(6) . . . . ? N3 Na3 N1 Zn1 134.79(10) . . . . ? N2 Na3 N1 Zn1 -124.27(8) . . . . ? O1 Na3 N3 C35A 128.3(10) . . . . ? N1 Na3 N3 C35A 22.0(10) . . . . ? N2 Na3 N3 C35A -100.0(10) . . . . ? Zn1 Na3 N3 C35A 81.6(10) . . . . ? O1 Na3 N3 C36 -30.0(3) . . . . ? N1 Na3 N3 C36 -136.3(2) . . . . ? N2 Na3 N3 C36 101.6(3) . . . . ? Zn1 Na3 N3 C36 -76.7(3) . . . . ? O1 Na3 N3 C32 -150.2(2) . . . . ? N1 Na3 N3 C32 103.6(2) . . . . ? N2 Na3 N3 C32 -18.5(2) . . . . ? Zn1 Na3 N3 C32 163.15(19) . . . . ? O1 Na3 N3 C35 94.4(3) . . . . ? N1 Na3 N3 C35 -11.9(3) . . . . ? N2 Na3 N3 C35 -134.0(3) . . . . ? Zn1 Na3 N3 C35 47.7(3) . . . . ? O1 Na3 N3 C32A -108.3(7) . . . . ? N1 Na3 N3 C32A 145.5(7) . . . . ? N2 Na3 N3 C32A 23.4(7) . . . . ? Zn1 Na3 N3 C32A -154.9(7) . . . . ? O1 Na3 N3 C36A 4.2(9) . . . . ? N1 Na3 N3 C36A -102.1(9) . . . . ? N2 Na3 N3 C36A 135.9(9) . . . . ? Zn1 Na3 N3 C36A -42.5(9) . . . . ? O1 Na3 N2 C34 -10.6(3) . . . . ? N3 Na3 N2 C34 -129.8(3) . . . . ? N1 Na3 N2 C34 98.5(3) . . . . ? Zn1 Na3 N2 C34 48.9(3) . . . . ? O1 Na3 N2 C33 -135.5(3) . . . . ? N3 Na3 N2 C33 105.2(3) . . . . ? N1 Na3 N2 C33 -26.4(3) . . . . ? Zn1 Na3 N2 C33 -76.0(3) . . . . ? O1 Na3 N2 C31 106.8(3) . . . . ? N3 Na3 N2 C31 -12.5(3) . . . . ? N1 Na3 N2 C31 -144.1(3) . . . . ? Zn1 Na3 N2 C31 166.3(3) . . . . ? O1 Na3 N2 C33A -119.8(15) . . . . ? N3 Na3 N2 C33A 120.9(15) . . . . ? N1 Na3 N2 C33A -10.7(15) . . . . ? Zn1 Na3 N2 C33A -60.4(15) . . . . ? O1 Na3 N2 C34A 8.6(13) . . . . ? N3 Na3 N2 C34A -110.7(13) . . . . ? N1 Na3 N2 C34A 117.7(13) . . . . ? Zn1 Na3 N2 C34A 68.0(13) . . . . ? O1 Na3 N2 C31A 122.4(16) . . . . ? N3 Na3 N2 C31A 3.1(16) . . . . ? N1 Na3 N2 C31A -128.5(16) . . . . ? Zn1 Na3 N2 C31A -178.1(16) . . . . ? C3 Fe1 C1 C2 38.15(15) . . . . ? C9 Fe1 C1 C2 -81.33(17) . . . . ? C8 Fe1 C1 C2 -44.7(3) . . . . ? C4 Fe1 C1 C2 82.20(15) . . . . ? C7 Fe1 C1 C2 156.8(4) . . . . ? C10 Fe1 C1 C2 -124.79(16) . . . . ? C6 Fe1 C1 C2 -166.36(16) . . . . ? C5 Fe1 C1 C2 120.0(2) . . . . ? C3 Fe1 C1 C5 -81.82(15) . . . . ? C2 Fe1 C1 C5 -120.0(2) . . . . ? C9 Fe1 C1 C5 158.70(15) . . . . ? C8 Fe1 C1 C5 -164.6(2) . . . . ? C4 Fe1 C1 C5 -37.77(14) . . . . ? C7 Fe1 C1 C5 36.9(4) . . . . ? C10 Fe1 C1 C5 115.24(16) . . . . ? C6 Fe1 C1 C5 73.67(19) . . . . ? C3 Fe1 C1 C20 164.5(3) . . . . ? C2 Fe1 C1 C20 126.4(3) . . . . ? C9 Fe1 C1 C20 45.1(3) . . . . ? C8 Fe1 C1 C20 81.7(3) . . . . ? C4 Fe1 C1 C20 -151.4(2) . . . . ? C7 Fe1 C1 C20 -76.8(5) . . . . ? C10 Fe1 C1 C20 1.6(3) . . . . ? C6 Fe1 C1 C20 -40.0(3) . . . . ? C5 Fe1 C1 C20 -113.6(3) . . . . ? C5 C1 C2 C3 -0.8(3) . . . . ? C20 C1 C2 C3 175.4(2) . . . . ? Fe1 C1 C2 C3 -59.62(17) . . . . ? C5 C1 C2 Fe1 58.87(16) . . . . ? C20 C1 C2 Fe1 -125.0(2) . . . . ? C9 Fe1 C2 C3 -124.75(16) . . . . ? C8 Fe1 C2 C3 -82.11(18) . . . . ? C4 Fe1 C2 C3 37.71(14) . . . . ? C7 Fe1 C2 C3 -48.4(3) . . . . ? C10 Fe1 C2 C3 -165.03(16) . . . . ? C6 Fe1 C2 C3 165.4(4) . . . . ? C1 Fe1 C2 C3 118.5(2) . . . . ? C5 Fe1 C2 C3 81.42(16) . . . . ? C3 Fe1 C2 C1 -118.5(2) . . . . ? C9 Fe1 C2 C1 116.70(16) . . . . ? C8 Fe1 C2 C1 159.34(15) . . . . ? C4 Fe1 C2 C1 -80.84(15) . . . . ? C7 Fe1 C2 C1 -167.0(2) . . . . ? C10 Fe1 C2 C1 76.42(19) . . . . ? C6 Fe1 C2 C1 46.9(5) . . . . ? C5 Fe1 C2 C1 -37.13(14) . . . . ? C1 C2 C3 C4 1.0(3) . . . . ? Fe1 C2 C3 C4 -59.82(17) . . . . ? C1 C2 C3 Fe1 60.84(16) . . . . ? C2 Fe1 C3 C4 119.3(2) . . . . ? C9 Fe1 C3 C4 -166.23(16) . . . . ? C8 Fe1 C3 C4 -126.13(17) . . . . ? C7 Fe1 C3 C4 -83.72(18) . . . . ? C10 Fe1 C3 C4 167.2(4) . . . . ? C6 Fe1 C3 C4 -52.6(3) . . . . ? C1 Fe1 C3 C4 81.06(16) . . . . ? C5 Fe1 C3 C4 37.39(15) . . . . ? C9 Fe1 C3 C2 74.49(18) . . . . ? C8 Fe1 C3 C2 114.59(16) . . . . ? C4 Fe1 C3 C2 -119.3(2) . . . . ? C7 Fe1 C3 C2 157.00(15) . . . . ? C10 Fe1 C3 C2 47.9(4) . . . . ? C6 Fe1 C3 C2 -171.9(2) . . . . ? C1 Fe1 C3 C2 -38.21(14) . . . . ? C5 Fe1 C3 C2 -81.88(15) . . . . ? C2 C3 C4 C5 -0.9(3) . . . . ? Fe1 C3 C4 C5 -60.61(17) . . . . ? C2 C3 C4 Fe1 59.72(17) . . . . ? C2 Fe1 C4 C3 -37.79(15) . . . . ? C9 Fe1 C4 C3 41.4(4) . . . . ? C8 Fe1 C4 C3 72.3(2) . . . . ? C7 Fe1 C4 C3 113.48(17) . . . . ? C10 Fe1 C4 C3 -171.7(2) . . . . ? C6 Fe1 C4 C3 155.61(16) . . . . ? C1 Fe1 C4 C3 -81.96(16) . . . . ? C5 Fe1 C4 C3 -119.7(2) . . . . ? C3 Fe1 C4 C5 119.7(2) . . . . ? C2 Fe1 C4 C5 81.87(15) . . . . ? C9 Fe1 C4 C5 161.0(4) . . . . ? C8 Fe1 C4 C5 -168.07(15) . . . . ? C7 Fe1 C4 C5 -126.87(15) . . . . ? C10 Fe1 C4 C5 -52.1(3) . . . . ? C6 Fe1 C4 C5 -84.74(17) . . . . ? C1 Fe1 C4 C5 37.69(14) . . . . ? C3 C4 C5 C1 0.4(3) . . . . ? Fe1 C4 C5 C1 -58.71(16) . . . . ? C3 C4 C5 Zn1 172.0(2) . . . . ? Fe1 C4 C5 Zn1 112.9(3) . . . . ? C3 C4 C5 Fe1 59.13(17) . . . . ? C2 C1 C5 C4 0.2(3) . . . . ? C20 C1 C5 C4 -176.44(19) . . . . ? Fe1 C1 C5 C4 57.77(16) . . . . ? C2 C1 C5 Zn1 -174.78(15) . . . . ? C20 C1 C5 Zn1 8.6(3) . . . . ? Fe1 C1 C5 Zn1 -117.23(13) . . . . ? C2 C1 C5 Fe1 -57.56(16) . . . . ? C20 C1 C5 Fe1 125.8(2) . . . . ? N1 Zn1 C5 C4 16.1(6) . . . . ? O1 Zn1 C5 C4 -176.3(3) . . . . ? Na3 Zn1 C5 C4 166.1(3) . . . . ? N1 Zn1 C5 C1 -172.4(3) . . . . ? O1 Zn1 C5 C1 -4.71(16) . . . . ? Na3 Zn1 C5 C1 -22.3(2) . . . . ? N1 Zn1 C5 Fe1 111.6(4) . . . . ? O1 Zn1 C5 Fe1 -80.76(14) . . . . ? Na3 Zn1 C5 Fe1 -98.40(14) . . . . ? C3 Fe1 C5 C4 -37.57(16) . . . . ? C2 Fe1 C5 C4 -81.59(16) . . . . ? C9 Fe1 C5 C4 -167.0(2) . . . . ? C8 Fe1 C5 C4 36.5(4) . . . . ? C7 Fe1 C5 C4 72.27(18) . . . . ? C10 Fe1 C5 C4 156.81(16) . . . . ? C6 Fe1 C5 C4 113.92(16) . . . . ? C1 Fe1 C5 C4 -119.1(2) . . . . ? C3 Fe1 C5 C1 81.53(15) . . . . ? C2 Fe1 C5 C1 37.51(13) . . . . ? C9 Fe1 C5 C1 -47.9(3) . . . . ? C8 Fe1 C5 C1 155.6(3) . . . . ? C4 Fe1 C5 C1 119.1(2) . . . . ? C7 Fe1 C5 C1 -168.63(14) . . . . ? C10 Fe1 C5 C1 -84.09(17) . . . . ? C6 Fe1 C5 C1 -126.99(15) . . . . ? C3 Fe1 C5 Zn1 -179.89(18) . . . . ? C2 Fe1 C5 Zn1 136.09(17) . . . . ? C9 Fe1 C5 Zn1 50.7(3) . . . . ? C8 Fe1 C5 Zn1 -105.9(4) . . . . ? C4 Fe1 C5 Zn1 -142.3(2) . . . . ? C7 Fe1 C5 Zn1 -70.05(19) . . . . ? C10 Fe1 C5 Zn1 14.5(2) . . . . ? C6 Fe1 C5 Zn1 -28.41(18) . . . . ? C1 Fe1 C5 Zn1 98.58(19) . . . . ? C3 Fe1 C6 C7 -44.7(3) . . . . ? C2 Fe1 C6 C7 156.7(4) . . . . ? C9 Fe1 C6 C7 81.88(18) . . . . ? C8 Fe1 C6 C7 38.02(18) . . . . ? C4 Fe1 C6 C7 -81.40(19) . . . . ? C10 Fe1 C6 C7 119.4(2) . . . . ? C1 Fe1 C6 C7 -165.89(16) . . . . ? C5 Fe1 C6 C7 -124.65(17) . . . . ? C3 Fe1 C6 C10 -164.1(2) . . . . ? C2 Fe1 C6 C10 37.2(5) . . . . ? C9 Fe1 C6 C10 -37.56(17) . . . . ? C8 Fe1 C6 C10 -81.42(19) . . . . ? C4 Fe1 C6 C10 159.16(16) . . . . ? C7 Fe1 C6 C10 -119.4(2) . . . . ? C1 Fe1 C6 C10 74.7(2) . . . . ? C5 Fe1 C6 C10 115.91(17) . . . . ? C10 C6 C7 C8 -0.2(3) . . . . ? Fe1 C6 C7 C8 -59.44(18) . . . . ? C10 C6 C7 Fe1 59.29(18) . . . . ? C3 Fe1 C7 C6 158.90(17) . . . . ? C2 Fe1 C7 C6 -167.4(2) . . . . ? C9 Fe1 C7 C6 -81.33(19) . . . . ? C8 Fe1 C7 C6 -119.0(3) . . . . ? C4 Fe1 C7 C6 116.11(18) . . . . ? C10 Fe1 C7 C6 -37.49(18) . . . . ? C1 Fe1 C7 C6 46.7(5) . . . . ? C5 Fe1 C7 C6 75.7(2) . . . . ? C3 Fe1 C7 C8 -82.1(2) . . . . ? C2 Fe1 C7 C8 -48.4(3) . . . . ? C9 Fe1 C7 C8 37.66(17) . . . . ? C4 Fe1 C7 C8 -124.90(18) . . . . ? C10 Fe1 C7 C8 81.50(19) . . . . ? C6 Fe1 C7 C8 119.0(3) . . . . ? C1 Fe1 C7 C8 165.6(3) . . . . ? C5 Fe1 C7 C8 -165.32(16) . . . . ? C6 C7 C8 C9 0.4(3) . . . . ? Fe1 C7 C8 C9 -59.37(18) . . . . ? C6 C7 C8 Fe1 59.74(18) . . . . ? C3 Fe1 C8 C9 -126.27(18) . . . . ? C2 Fe1 C8 C9 -83.84(19) . . . . ? C4 Fe1 C8 C9 -166.63(16) . . . . ? C7 Fe1 C8 C9 119.1(2) . . . . ? C10 Fe1 C8 C9 37.83(17) . . . . ? C6 Fe1 C8 C9 81.51(18) . . . . ? C1 Fe1 C8 C9 -52.4(3) . . . . ? C5 Fe1 C8 C9 165.0(3) . . . . ? C3 Fe1 C8 C7 114.59(18) . . . . ? C2 Fe1 C8 C7 157.02(16) . . . . ? C9 Fe1 C8 C7 -119.1(2) . . . . ? C4 Fe1 C8 C7 74.2(2) . . . . ? C10 Fe1 C8 C7 -81.32(19) . . . . ? C6 Fe1 C8 C7 -37.63(17) . . . . ? C1 Fe1 C8 C7 -171.5(2) . . . . ? C5 Fe1 C8 C7 45.9(4) . . . . ? C7 C8 C9 C10 -0.5(3) . . . . ? Fe1 C8 C9 C10 -59.79(18) . . . . ? C7 C8 C9 Fe1 59.34(18) . . . . ? C3 Fe1 C9 C8 72.0(2) . . . . ? C2 Fe1 C9 C8 113.34(17) . . . . ? C4 Fe1 C9 C8 40.0(5) . . . . ? C7 Fe1 C9 C8 -37.90(16) . . . . ? C10 Fe1 C9 C8 -119.0(2) . . . . ? C6 Fe1 C9 C8 -81.54(18) . . . . ? C1 Fe1 C9 C8 156.04(16) . . . . ? C5 Fe1 C9 C8 -170.0(2) . . . . ? C3 Fe1 C9 C10 -169.02(17) . . . . ? C2 Fe1 C9 C10 -127.71(17) . . . . ? C8 Fe1 C9 C10 119.0(2) . . . . ? C4 Fe1 C9 C10 158.9(3) . . . . ? C7 Fe1 C9 C10 81.05(18) . . . . ? C6 Fe1 C9 C10 37.41(17) . . . . ? C1 Fe1 C9 C10 -85.00(19) . . . . ? C5 Fe1 C9 C10 -51.1(3) . . . . ? C7 C6 C10 C9 -0.1(3) . . . . ? Fe1 C6 C10 C9 59.03(18) . . . . ? C7 C6 C10 Fe1 -59.16(18) . . . . ? C8 C9 C10 C6 0.4(3) . . . . ? Fe1 C9 C10 C6 -59.28(18) . . . . ? C8 C9 C10 Fe1 59.64(18) . . . . ? C3 Fe1 C10 C6 153.5(4) . . . . ? C2 Fe1 C10 C6 -168.86(15) . . . . ? C9 Fe1 C10 C6 119.5(2) . . . . ? C8 Fe1 C10 C6 81.68(18) . . . . ? C4 Fe1 C10 C6 -46.2(3) . . . . ? C7 Fe1 C10 C6 37.49(17) . . . . ? C1 Fe1 C10 C6 -126.33(17) . . . . ? C5 Fe1 C10 C6 -83.05(19) . . . . ? C3 Fe1 C10 C9 34.0(5) . . . . ? C2 Fe1 C10 C9 71.6(2) . . . . ? C8 Fe1 C10 C9 -37.83(17) . . . . ? C4 Fe1 C10 C9 -165.7(2) . . . . ? C7 Fe1 C10 C9 -82.01(18) . . . . ? C6 Fe1 C10 C9 -119.5(2) . . . . ? C1 Fe1 C10 C9 114.16(17) . . . . ? C5 Fe1 C10 C9 157.45(16) . . . . ? C15 N1 C11 C12 -52.6(3) . . . . ? Zn1 N1 C11 C12 171.38(16) . . . . ? Na3 N1 C11 C12 79.5(2) . . . . ? C15 N1 C11 C18 -170.1(2) . . . . ? Zn1 N1 C11 C18 53.9(2) . . . . ? Na3 N1 C11 C18 -38.0(2) . . . . ? C15 N1 C11 C19 72.3(3) . . . . ? Zn1 N1 C11 C19 -63.7(2) . . . . ? Na3 N1 C11 C19 -155.53(17) . . . . ? N1 C11 C12 C13 53.8(3) . . . . ? C18 C11 C12 C13 169.9(2) . . . . ? C19 C11 C12 C13 -74.2(3) . . . . ? C11 C12 C13 C14 -56.4(3) . . . . ? C12 C13 C14 C15 56.1(3) . . . . ? C11 N1 C15 C17 168.9(2) . . . . ? Zn1 N1 C15 C17 -54.8(2) . . . . ? Na3 N1 C15 C17 37.7(2) . . . . ? C11 N1 C15 C16 -73.1(3) . . . . ? Zn1 N1 C15 C16 63.3(3) . . . . ? Na3 N1 C15 C16 155.73(18) . . . . ? C11 N1 C15 C14 51.9(3) . . . . ? Zn1 N1 C15 C14 -171.77(17) . . . . ? Na3 N1 C15 C14 -79.3(2) . . . . ? C13 C14 C15 N1 -52.8(3) . . . . ? C13 C14 C15 C17 -168.9(2) . . . . ? C13 C14 C15 C16 74.8(3) . . . . ? Zn1 O1 C20 C25 125.76(17) . . . . ? Na3 O1 C20 C25 -89.5(3) . . . . ? Zn1 O1 C20 C1 3.7(2) . . . . ? Na3 O1 C20 C1 148.5(2) . . . . ? Zn1 O1 C20 C21 -114.49(17) . . . . ? Na3 O1 C20 C21 30.2(4) . . . . ? C2 C1 C20 O1 175.9(2) . . . . ? C5 C1 C20 O1 -8.4(3) . . . . ? Fe1 C1 C20 O1 80.6(3) . . . . ? C2 C1 C20 C25 55.7(3) . . . . ? C5 C1 C20 C25 -128.6(2) . . . . ? Fe1 C1 C20 C25 -39.6(3) . . . . ? C2 C1 C20 C21 -67.2(3) . . . . ? C5 C1 C20 C21 108.5(2) . . . . ? Fe1 C1 C20 C21 -162.56(18) . . . . ? O1 C20 C21 C24 57.9(2) . . . . ? C25 C20 C21 C24 176.64(19) . . . . ? C1 C20 C21 C24 -59.6(3) . . . . ? O1 C20 C21 C22 179.1(2) . . . . ? C25 C20 C21 C22 -62.2(3) . . . . ? C1 C20 C21 C22 61.6(3) . . . . ? O1 C20 C21 C23 -60.8(3) . . . . ? C25 C20 C21 C23 57.9(3) . . . . ? C1 C20 C21 C23 -178.4(2) . . . . ? O1 C20 C25 C26 9.8(3) . . . . ? C1 C20 C25 C26 129.7(2) . . . . ? C21 C20 C25 C26 -108.0(3) . . . . ? O1 C20 C25 C30 -171.3(2) . . . . ? C1 C20 C25 C30 -51.4(3) . . . . ? C21 C20 C25 C30 70.9(3) . . . . ? C30 C25 C26 C27 -1.2(4) . . . . ? C20 C25 C26 C27 177.8(3) . . . . ? C25 C26 C27 C28 0.1(5) . . . . ? C26 C27 C28 C29 1.4(4) . . . . ? C27 C28 C29 C30 -1.8(4) . . . . ? C28 C29 C30 C25 0.7(4) . . . . ? C26 C25 C30 C29 0.8(4) . . . . ? C20 C25 C30 C29 -178.2(2) . . . . ? C43 C39 C37 C40 1.1(4) . . . . ? C43 C39 C37 C38 179.4(3) . . . . ? C40 C41 C42 C43 0.3(4) . . . . ? C42 C41 C40 C37 -0.6(4) . . . . ? C39 C37 C40 C41 -0.1(4) . . . . ? C38 C37 C40 C41 -178.4(3) . . . . ? C37 C39 C43 C42 -1.3(4) . . . . ? C41 C42 C43 C39 0.6(4) . . . . ? C34 N2 C31 C32 164.2(4) . . . . ? C33 N2 C31 C32 -76.9(6) . . . . ? C33A N2 C31 C32 -85(2) . . . . ? C34A N2 C31 C32 157.2(17) . . . . ? C31A N2 C31 C32 -63(6) . . . . ? Na3 N2 C31 C32 44.7(4) . . . . ? C35A N3 C32 C31 160.6(9) . . . . ? C36 N3 C32 C31 -71.8(4) . . . . ? C35 N3 C32 C31 170.8(4) . . . . ? C32A N3 C32 C31 -44.3(10) . . . . ? C36A N3 C32 C31 -92.2(13) . . . . ? Na3 N3 C32 C31 50.8(4) . . . . ? N2 C31 C32 N3 -72.9(5) . . . . ? C35A N3 C32A C31A 69.6(19) . . . . ? C36 N3 C32A C31A -163.9(17) . . . . ? C32 N3 C32A C31A 42.8(14) . . . . ? C35 N3 C32A C31A 96.7(17) . . . . ? C36A N3 C32A C31A -168.4(17) . . . . ? Na3 N3 C32A C31A -52.1(16) . . . . ? C34 N2 C31A C32A 98(3) . . . . ? C33 N2 C31A C32A -148(3) . . . . ? C31 N2 C31A C32A 45(4) . . . . ? C33A N2 C31A C32A -154(3) . . . . ? C34A N2 C31A C32A 87(3) . . . . ? Na3 N2 C31A C32A -31(3) . . . . ? N3 C32A C31A N2 62(3) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.748 _refine_diff_density_min -0.814 _refine_diff_density_rms 0.083 #===END data_mm10-2 _database_code_depnum_ccdc_archive 'CCDC 838246' #TrackingRef '- FinalCIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H22 Fe O' _chemical_formula_sum 'C21 H22 Fe O' _chemical_formula_weight 346.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _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 10.9164(6) _cell_length_b 25.1685(13) _cell_length_c 18.3340(11) _cell_angle_alpha 90.00 _cell_angle_beta 91.060(5) _cell_angle_gamma 90.00 _cell_volume 5036.4(5) _cell_formula_units_Z 12 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 6958 _cell_measurement_theta_min 2.9813 _cell_measurement_theta_max 29.6202 _exptl_crystal_description Needles _exptl_crystal_colour Orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.370 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2184 _exptl_absorpt_coefficient_mu 0.900 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.83390 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; Initially collected as and solved using unit cell 6.1121(4), 25.1958(19), 10.8931(6), 90.0, 91.191(5), 90.0. However, extremely disordered model did not refine properly. ; _diffrn_ambient_temperature 123(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 'Oxford Diffraction Xcalibur E' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 45919 _diffrn_reflns_av_R_equivalents 0.1130 _diffrn_reflns_av_sigmaI/netI 0.1190 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 27.00 _reflns_number_total 10967 _reflns_number_gt 6409 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^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 10967 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1196 _refine_ls_R_factor_gt 0.0580 _refine_ls_wR_factor_ref 0.1252 _refine_ls_wR_factor_gt 0.1008 _refine_ls_goodness_of_fit_ref 0.990 _refine_ls_restrained_S_all 0.990 _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 Fe1A Fe 0.33515(4) 0.192151(19) 0.62763(3) 0.01947(14) Uani 1 1 d . . . Fe1B Fe 0.31986(4) 0.205232(19) 0.29187(3) 0.02055(14) Uani 1 1 d . . . O1A O 0.1700(2) 0.12042(10) 0.76540(15) 0.0305(7) Uani 1 1 d . . . O1B O 0.1035(2) 0.15109(10) 0.44128(15) 0.0313(7) Uani 1 1 d . . . C1A C -0.0719(3) 0.13716(13) 0.6341(2) 0.0226(9) Uani 1 1 d . . . H1A H -0.0751 0.1749 0.6343 0.027 Uiso 1 1 calc R . . C1B C 0.0146(3) 0.12298(12) 0.2552(2) 0.0195(8) Uani 1 1 d . . . H1B H 0.0827 0.1377 0.2308 0.023 Uiso 1 1 calc R . . C2A C -0.1636(3) 0.10869(13) 0.5978(2) 0.0225(9) Uani 1 1 d . . . H2A H -0.2290 0.1273 0.5744 0.027 Uiso 1 1 calc R . . C2B C -0.0723(3) 0.09371(12) 0.2159(2) 0.0181(8) Uani 1 1 d . . . H2B H -0.0614 0.0883 0.1651 0.022 Uiso 1 1 calc R . . C3A C -0.1614(3) 0.05336(13) 0.5951(2) 0.0203(8) Uani 1 1 d . . . C3B C -0.1752(3) 0.07203(12) 0.2491(2) 0.0185(8) Uani 1 1 d . . . C4A C -0.0670(3) 0.02783(13) 0.6331(2) 0.0259(10) Uani 1 1 d . . . H4A H -0.0645 -0.0099 0.6333 0.031 Uiso 1 1 calc R . . C4B C -0.1847(3) 0.07948(13) 0.3239(2) 0.0222(9) Uani 1 1 d . . . H4B H -0.2530 0.0649 0.3483 0.027 Uiso 1 1 calc R . . C5A C 0.0233(3) 0.05557(13) 0.6706(2) 0.0236(9) Uani 1 1 d . . . H5A H 0.0852 0.0368 0.6969 0.028 Uiso 1 1 calc R . . C5B C -0.0977(3) 0.10753(12) 0.3640(2) 0.0229(9) Uani 1 1 d . . . H5B H -0.1060 0.1110 0.4152 0.027 Uiso 1 1 calc R . . C6A C 0.0241(3) 0.11136(13) 0.6699(2) 0.0197(8) Uani 1 1 d . . . C6B C 0.0026(3) 0.13089(12) 0.3299(2) 0.0189(9) Uani 1 1 d . . . C7A C -0.2548(3) 0.02073(14) 0.5504(2) 0.0260(9) Uani 1 1 d . . . C7B C -0.2752(3) 0.04377(13) 0.2032(2) 0.0227(9) Uani 1 1 d . . . C8A C -0.3224(4) -0.01721(16) 0.6020(3) 0.0461(13) Uani 1 1 d . . . H8A1 H -0.2626 -0.0395 0.6282 0.069 Uiso 1 1 calc R . . H8A2 H -0.3786 -0.0398 0.5736 0.069 Uiso 1 1 calc R . . H8A3 H -0.3689 0.0036 0.6372 0.069 Uiso 1 1 calc R . . C8B C -0.3625(3) 0.01138(14) 0.2505(2) 0.0343(11) Uani 1 1 d . . . H8B1 H -0.4075 0.0354 0.2824 0.051 Uiso 1 1 calc R . . H8B2 H -0.3151 -0.0139 0.2802 0.051 Uiso 1 1 calc R . . H8B3 H -0.4206 -0.0080 0.2190 0.051 Uiso 1 1 calc R . . C9A C -0.1853(3) -0.01213(14) 0.4940(2) 0.0364(11) Uani 1 1 d . . . H9A1 H -0.1353 0.0115 0.4643 0.055 Uiso 1 1 calc R . . H9A2 H -0.2441 -0.0311 0.4625 0.055 Uiso 1 1 calc R . . H9A3 H -0.1322 -0.0379 0.5193 0.055 Uiso 1 1 calc R . . C9B C -0.2184(3) 0.00549(13) 0.1475(2) 0.0301(10) Uani 1 1 d . . . H9B1 H -0.2839 -0.0117 0.1188 0.045 Uiso 1 1 calc R . . H9B2 H -0.1700 -0.0216 0.1734 0.045 Uiso 1 1 calc R . . H9B3 H -0.1653 0.0255 0.1148 0.045 Uiso 1 1 calc R . . C10A C -0.3487(3) 0.05572(14) 0.5106(2) 0.0309(10) Uani 1 1 d . . . H10A H -0.3965 0.0754 0.5464 0.046 Uiso 1 1 calc R . . H10B H -0.4037 0.0334 0.4809 0.046 Uiso 1 1 calc R . . H10C H -0.3063 0.0808 0.4790 0.046 Uiso 1 1 calc R . . C10B C -0.3499(3) 0.08673(13) 0.1627(2) 0.0276(10) Uani 1 1 d . . . H10D H -0.3927 0.1088 0.1981 0.041 Uiso 1 1 calc R . . H10E H -0.4099 0.0698 0.1298 0.041 Uiso 1 1 calc R . . H10F H -0.2947 0.1090 0.1343 0.041 Uiso 1 1 calc R . . C11A C 0.1253(3) 0.13979(14) 0.7097(2) 0.0213(9) Uani 1 1 d . . . C11B C 0.0906(3) 0.16231(14) 0.3764(2) 0.0227(9) Uani 1 1 d . . . C12A C 0.1728(3) 0.19045(13) 0.6805(2) 0.0188(8) Uani 1 1 d . . . C12B C 0.1590(3) 0.20805(13) 0.3465(2) 0.0211(9) Uani 1 1 d . . . C13A C 0.1576(3) 0.21321(12) 0.6092(2) 0.0217(9) Uani 1 1 d . . . H13A H 0.1060 0.1999 0.5711 0.026 Uiso 1 1 calc R . . C13B C 0.2542(3) 0.23443(13) 0.3870(2) 0.0258(9) Uani 1 1 d . . . H13B H 0.2826 0.2248 0.4345 0.031 Uiso 1 1 calc R . . C14A C 0.2610(3) 0.22289(13) 0.7194(2) 0.0245(9) Uani 1 1 d . . . H14A H 0.2904 0.2169 0.7678 0.029 Uiso 1 1 calc R . . C14B C 0.1468(3) 0.23520(12) 0.2777(2) 0.0215(9) Uani 1 1 d . . . H14B H 0.0909 0.2265 0.2392 0.026 Uiso 1 1 calc R . . C15A C 0.2962(3) 0.26493(13) 0.6737(2) 0.0283(10) Uani 1 1 d . . . H15A H 0.3523 0.2925 0.6862 0.034 Uiso 1 1 calc R . . C15B C 0.2991(3) 0.27688(13) 0.3452(2) 0.0270(10) Uani 1 1 d . . . H15B H 0.3622 0.3008 0.3598 0.032 Uiso 1 1 calc R . . C16A C 0.2331(3) 0.25903(13) 0.6054(2) 0.0272(10) Uani 1 1 d . . . H16A H 0.2403 0.2818 0.5645 0.033 Uiso 1 1 calc R . . C16B C 0.2338(3) 0.27778(13) 0.2776(2) 0.0268(10) Uani 1 1 d . . . H16B H 0.2457 0.3023 0.2391 0.032 Uiso 1 1 calc R . . C17A C 0.5208(3) 0.18601(14) 0.6154(2) 0.0260(9) Uani 1 1 d . . . H17A H 0.5798 0.2117 0.6303 0.031 Uiso 1 1 calc R . . C17B C 0.5041(3) 0.19165(15) 0.2805(2) 0.0313(11) Uani 1 1 d . . . H17B H 0.5688 0.2130 0.2996 0.038 Uiso 1 1 calc R . . C18A C 0.4777(3) 0.14348(14) 0.6581(2) 0.0308(10) Uani 1 1 d . . . H18A H 0.5033 0.1354 0.7066 0.037 Uiso 1 1 calc R . . C18B C 0.4465(3) 0.19766(13) 0.2108(2) 0.0260(9) Uani 1 1 d . . . H18B H 0.4655 0.2236 0.1751 0.031 Uiso 1 1 calc R . . C19A C 0.3896(3) 0.11493(13) 0.6159(2) 0.0269(10) Uani 1 1 d . . . H19A H 0.3458 0.0845 0.6314 0.032 Uiso 1 1 calc R . . C19B C 0.4487(3) 0.14843(14) 0.3166(2) 0.0321(10) Uani 1 1 d . . . H19B H 0.4692 0.1359 0.3642 0.039 Uiso 1 1 calc R . . C20A C 0.3784(3) 0.13964(13) 0.5468(2) 0.0237(9) Uani 1 1 d . . . H20A H 0.3256 0.1289 0.5078 0.028 Uiso 1 1 calc R . . C20B C 0.3567(3) 0.12698(13) 0.2689(2) 0.0268(10) Uani 1 1 d . . . H20B H 0.3057 0.0974 0.2789 0.032 Uiso 1 1 calc R . . C21A C 0.4607(3) 0.18370(14) 0.5465(2) 0.0269(9) Uani 1 1 d . . . H21A H 0.4729 0.2073 0.5068 0.032 Uiso 1 1 calc R . . C21B C 0.3544(3) 0.15735(13) 0.2044(2) 0.0231(9) Uani 1 1 d . . . H21B H 0.3010 0.1520 0.1636 0.028 Uiso 1 1 calc R . . Fe1 Fe 0.34435(4) 0.197272(18) 0.95607(3) 0.01868(14) Uani 1 1 d . . . O1 O 0.0891(2) 0.17649(10) 1.09895(15) 0.0295(7) Uani 1 1 d . . . C1 C 0.0381(3) 0.12004(12) 0.9211(2) 0.0204(9) Uani 1 1 d . . . H1 H 0.1155 0.1274 0.9005 0.025 Uiso 1 1 calc R . . C2 C -0.0449(3) 0.08680(13) 0.8843(2) 0.0223(9) Uani 1 1 d . . . H2 H -0.0233 0.0720 0.8386 0.027 Uiso 1 1 calc R . . C3 C -0.1597(3) 0.07496(12) 0.9137(2) 0.0188(8) Uani 1 1 d . . . C4 C -0.1888(3) 0.09793(13) 0.9799(2) 0.0218(9) Uani 1 1 d . . . H4 H -0.2665 0.0911 1.0003 0.026 Uiso 1 1 calc R . . C5 C -0.1058(3) 0.13099(12) 1.0172(2) 0.0200(8) Uani 1 1 d . . . H5 H -0.1270 0.1458 1.0629 0.024 Uiso 1 1 calc R . . C6 C 0.0082(3) 0.14228(12) 0.9873(2) 0.0193(8) Uani 1 1 d . . . C7 C -0.2476(3) 0.03746(13) 0.8719(2) 0.0256(9) Uani 1 1 d . . . C8 C -0.2889(3) 0.06453(16) 0.8004(2) 0.0399(11) Uani 1 1 d . . . H8A H -0.3350 0.0968 0.8116 0.060 Uiso 1 1 calc R . . H8B H -0.3412 0.0402 0.7721 0.060 Uiso 1 1 calc R . . H8C H -0.2168 0.0738 0.7720 0.060 Uiso 1 1 calc R . . C9 C -0.1810(3) -0.01467(14) 0.8547(3) 0.0488(15) Uani 1 1 d . . . H9A H -0.1104 -0.0072 0.8241 0.073 Uiso 1 1 calc R . . H9B H -0.2373 -0.0388 0.8288 0.073 Uiso 1 1 calc R . . H9C H -0.1528 -0.0313 0.9003 0.073 Uiso 1 1 calc R . . C10 C -0.3617(3) 0.02428(14) 0.9168(2) 0.0335(11) Uani 1 1 d . . . H10G H -0.3360 0.0089 0.9637 0.050 Uiso 1 1 calc R . . H10H H -0.4131 -0.0013 0.8899 0.050 Uiso 1 1 calc R . . H10I H -0.4085 0.0569 0.9253 0.050 Uiso 1 1 calc R . . C11 C 0.0923(3) 0.17717(13) 1.0321(2) 0.0191(8) Uani 1 1 d . . . C12 C 0.1756(3) 0.21490(13) 0.9957(2) 0.0191(8) Uani 1 1 d . . . C13 C 0.2696(3) 0.24488(12) 1.0340(2) 0.0236(9) Uani 1 1 d . . . H13 H 0.2869 0.2434 1.0849 0.028 Uiso 1 1 calc R . . C14 C 0.1824(3) 0.22908(12) 0.9207(2) 0.0223(9) Uani 1 1 d . . . H14 H 0.1318 0.2154 0.8823 0.027 Uiso 1 1 calc R . . C15 C 0.3313(3) 0.27670(13) 0.9829(2) 0.0239(9) Uani 1 1 d . . . H15 H 0.3970 0.3003 0.9936 0.029 Uiso 1 1 calc R . . C16 C 0.2780(3) 0.26723(13) 0.9127(2) 0.0244(9) Uani 1 1 d . . . H16 H 0.3018 0.2834 0.8683 0.029 Uiso 1 1 calc R . . C17 C 0.4771(3) 0.16910(14) 0.8873(2) 0.0258(9) Uani 1 1 d . . . H17 H 0.5022 0.1849 0.8430 0.031 Uiso 1 1 calc R . . C18 C 0.5270(3) 0.17927(15) 0.9579(2) 0.0293(10) Uani 1 1 d . . . H18 H 0.5916 0.2034 0.9689 0.035 Uiso 1 1 calc R . . C20 C 0.3821(3) 0.13073(13) 0.8953(2) 0.0265(10) Uani 1 1 d . . . H20 H 0.3322 0.1165 0.8570 0.032 Uiso 1 1 calc R . . C21 C 0.3751(3) 0.11755(14) 0.9701(2) 0.0290(10) Uani 1 1 d . . . H21 H 0.3199 0.0928 0.9908 0.035 Uiso 1 1 calc R . . C22 C 0.4652(3) 0.14775(14) 1.0089(2) 0.0314(10) Uani 1 1 d . . . H22 H 0.4808 0.1468 1.0600 0.038 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 Fe1A 0.0177(3) 0.0196(3) 0.0210(3) -0.0012(3) -0.0026(2) -0.0016(2) Fe1B 0.0178(3) 0.0200(3) 0.0238(4) -0.0033(3) -0.0020(2) -0.0009(2) O1A 0.0273(15) 0.0382(15) 0.0257(19) 0.0086(14) -0.0057(13) -0.0058(12) O1B 0.0308(15) 0.0397(16) 0.0232(19) 0.0004(14) -0.0064(13) -0.0065(12) C1A 0.0234(19) 0.0168(17) 0.028(3) 0.0033(18) 0.0015(17) -0.0013(15) C1B 0.0165(18) 0.0195(18) 0.022(2) 0.0017(18) -0.0005(16) 0.0004(14) C2A 0.0185(18) 0.0220(18) 0.027(3) 0.0047(18) -0.0023(17) 0.0059(15) C2B 0.0189(18) 0.0201(18) 0.015(2) -0.0002(17) 0.0007(16) 0.0031(15) C3A 0.0174(18) 0.0225(18) 0.021(2) -0.0008(18) 0.0007(16) -0.0043(15) C3B 0.0168(18) 0.0138(16) 0.025(2) 0.0010(17) -0.0004(16) 0.0018(14) C4A 0.025(2) 0.0150(17) 0.038(3) 0.0007(18) -0.0019(18) -0.0016(15) C4B 0.0182(19) 0.0211(18) 0.028(3) -0.0016(18) 0.0054(17) -0.0022(15) C5A 0.0228(19) 0.0235(19) 0.024(2) 0.0026(18) -0.0045(17) 0.0040(16) C5B 0.027(2) 0.0201(18) 0.022(2) 0.0016(18) 0.0024(18) 0.0037(16) C6A 0.0195(18) 0.0209(18) 0.019(2) -0.0015(17) 0.0020(16) 0.0008(15) C6B 0.0178(18) 0.0120(16) 0.027(3) 0.0015(17) -0.0057(17) 0.0018(14) C7A 0.0231(19) 0.0252(19) 0.030(3) 0.0031(19) -0.0008(18) -0.0075(16) C7B 0.0202(19) 0.0175(17) 0.030(3) 0.0032(18) -0.0039(17) -0.0026(15) C8A 0.045(3) 0.051(3) 0.041(3) 0.007(3) -0.005(2) -0.029(2) C8B 0.027(2) 0.037(2) 0.039(3) 0.008(2) -0.009(2) -0.0087(18) C9A 0.040(2) 0.025(2) 0.044(3) -0.007(2) -0.010(2) -0.0007(18) C9B 0.031(2) 0.0188(19) 0.040(3) 0.0007(19) -0.010(2) -0.0021(16) C10A 0.022(2) 0.039(2) 0.032(3) -0.007(2) -0.0070(18) -0.0051(17) C10B 0.023(2) 0.026(2) 0.034(3) 0.002(2) -0.0001(18) 0.0020(16) C11A 0.0174(18) 0.0271(19) 0.020(2) -0.0036(18) 0.0033(17) 0.0019(16) C11B 0.0195(19) 0.0232(19) 0.025(3) -0.0017(19) -0.0023(18) 0.0071(15) C12A 0.0153(17) 0.0210(18) 0.020(2) -0.0078(17) 0.0014(16) 0.0012(15) C12B 0.0160(17) 0.0220(18) 0.025(2) -0.0048(18) -0.0003(16) 0.0068(15) C13A 0.0179(18) 0.0171(17) 0.030(3) 0.0002(18) -0.0023(17) 0.0009(15) C13B 0.0197(19) 0.031(2) 0.027(3) -0.006(2) -0.0026(18) 0.0017(16) C14A 0.0191(19) 0.028(2) 0.026(3) -0.0066(19) -0.0032(17) 0.0017(16) C14B 0.0171(18) 0.0198(18) 0.027(3) 0.0007(18) -0.0028(17) 0.0013(15) C15A 0.024(2) 0.0190(19) 0.041(3) -0.005(2) -0.0043(19) -0.0036(16) C15B 0.0187(19) 0.0236(19) 0.039(3) -0.013(2) -0.0009(18) -0.0019(16) C16A 0.023(2) 0.0216(19) 0.037(3) 0.0012(19) -0.0026(19) 0.0016(16) C16B 0.0203(19) 0.0210(19) 0.039(3) -0.0020(19) 0.0036(19) 0.0022(15) C17A 0.0131(18) 0.032(2) 0.032(3) -0.004(2) -0.0020(17) -0.0028(16) C17B 0.0175(19) 0.033(2) 0.044(3) -0.016(2) -0.0001(19) 0.0009(17) C18A 0.026(2) 0.036(2) 0.030(3) 0.001(2) -0.0041(19) 0.0139(18) C18B 0.025(2) 0.0222(19) 0.031(3) 0.0002(19) 0.0083(18) 0.0018(16) C19A 0.028(2) 0.0166(18) 0.036(3) -0.0004(19) 0.0028(19) 0.0030(16) C19B 0.028(2) 0.036(2) 0.032(3) -0.001(2) -0.001(2) 0.0139(18) C20A 0.0224(19) 0.0217(18) 0.027(3) -0.0078(19) -0.0010(18) 0.0018(16) C20B 0.027(2) 0.0182(18) 0.035(3) -0.0015(19) 0.0074(19) 0.0010(16) C21A 0.026(2) 0.028(2) 0.027(3) 0.0002(19) 0.0041(18) -0.0044(17) C21B 0.0186(19) 0.0251(19) 0.025(3) -0.0075(19) -0.0011(17) 0.0008(15) Fe1 0.0172(3) 0.0188(3) 0.0199(3) -0.0003(2) -0.0027(2) -0.0004(2) O1 0.0293(14) 0.0380(15) 0.0213(18) 0.0000(14) -0.0010(13) -0.0087(12) C1 0.0168(18) 0.0179(17) 0.027(2) 0.0007(18) -0.0003(16) -0.0012(15) C2 0.0191(19) 0.0223(19) 0.026(3) -0.0037(18) 0.0038(17) 0.0070(15) C3 0.0186(18) 0.0148(17) 0.023(2) -0.0032(17) -0.0010(16) 0.0038(14) C4 0.0176(18) 0.0193(18) 0.029(3) 0.0017(18) 0.0031(17) 0.0010(15) C5 0.0197(18) 0.0199(18) 0.021(2) -0.0031(17) 0.0012(16) 0.0039(15) C6 0.0172(18) 0.0158(17) 0.025(2) 0.0013(17) -0.0002(16) 0.0009(14) C7 0.0209(19) 0.0233(19) 0.032(3) -0.0056(19) 0.0015(18) -0.0015(16) C8 0.034(2) 0.055(3) 0.030(3) -0.002(2) -0.008(2) -0.015(2) C9 0.032(2) 0.028(2) 0.086(5) -0.023(3) 0.005(3) -0.0025(19) C10 0.028(2) 0.032(2) 0.040(3) -0.006(2) -0.004(2) -0.0090(18) C11 0.0162(18) 0.0197(18) 0.022(2) -0.0030(18) -0.0013(17) 0.0054(14) C12 0.0172(18) 0.0167(17) 0.023(2) -0.0024(17) -0.0038(16) 0.0045(14) C13 0.0234(19) 0.0190(18) 0.028(3) -0.0067(18) -0.0018(18) 0.0021(15) C14 0.0193(18) 0.0170(17) 0.030(3) 0.0005(18) -0.0055(17) 0.0005(15) C15 0.0208(19) 0.0153(17) 0.036(3) -0.0037(18) -0.0024(18) -0.0037(15) C16 0.028(2) 0.0172(18) 0.028(3) 0.0054(18) -0.0031(18) 0.0010(16) C17 0.020(2) 0.031(2) 0.026(3) -0.001(2) 0.0061(18) 0.0093(16) C18 0.019(2) 0.033(2) 0.035(3) -0.010(2) -0.0030(19) -0.0017(17) C20 0.020(2) 0.0219(19) 0.037(3) -0.006(2) -0.0035(19) 0.0029(16) C21 0.027(2) 0.0199(19) 0.041(3) 0.005(2) 0.004(2) 0.0068(16) C22 0.027(2) 0.037(2) 0.030(3) -0.001(2) -0.0030(19) 0.0136(18) _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 Fe1A C13A 2.031(3) . ? Fe1A C14A 2.034(4) . ? Fe1A C12A 2.036(3) . ? Fe1A C19A 2.045(3) . ? Fe1A C20A 2.047(4) . ? Fe1A C17A 2.049(3) . ? Fe1A C18A 2.050(3) . ? Fe1A C21A 2.053(4) . ? Fe1A C16A 2.055(3) . ? Fe1A C15A 2.065(4) . ? Fe1B C13B 2.035(4) . ? Fe1B C12B 2.039(3) . ? Fe1B C21B 2.046(4) . ? Fe1B C14B 2.047(3) . ? Fe1B C19B 2.050(3) . ? Fe1B C17B 2.054(3) . ? Fe1B C20B 2.055(3) . ? Fe1B C18B 2.057(4) . ? Fe1B C15B 2.066(3) . ? Fe1B C16B 2.068(3) . ? O1A C11A 1.224(4) . ? O1B C11B 1.229(5) . ? C1A C6A 1.388(5) . ? C1A C2A 1.390(5) . ? C1A H1A 0.9500 . ? C1B C2B 1.391(4) . ? C1B C6B 1.392(5) . ? C1B H1B 0.9500 . ? C2A C3A 1.394(4) . ? C2A H2A 0.9500 . ? C2B C3B 1.398(4) . ? C2B H2B 0.9500 . ? C3A C4A 1.390(5) . ? C3A C7A 1.535(5) . ? C3B C4B 1.392(5) . ? C3B C7B 1.540(5) . ? C4A C5A 1.380(5) . ? C4A H4A 0.9500 . ? C4B C5B 1.383(5) . ? C4B H4B 0.9500 . ? C5A C6A 1.404(4) . ? C5A H5A 0.9500 . ? C5B C6B 1.400(5) . ? C5B H5B 0.9500 . ? C6A C11A 1.495(5) . ? C6B C11B 1.498(5) . ? C7A C10A 1.527(5) . ? C7A C9A 1.535(5) . ? C7A C8A 1.543(5) . ? C7B C8B 1.535(5) . ? C7B C10B 1.537(4) . ? C7B C9B 1.542(5) . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C8B H8B1 0.9800 . ? C8B H8B2 0.9800 . ? C8B H8B3 0.9800 . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? C9B H9B1 0.9800 . ? C9B H9B2 0.9800 . ? C9B H9B3 0.9800 . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11A C12A 1.480(5) . ? C11B C12B 1.482(5) . ? C12A C13A 1.433(5) . ? C12A C14A 1.441(4) . ? C12B C13B 1.430(5) . ? C12B C14B 1.439(5) . ? C13A C16A 1.420(4) . ? C13A H13A 0.9500 . ? C13B C15B 1.408(5) . ? C13B H13B 0.9500 . ? C14A C15A 1.408(5) . ? C14A H14A 0.9500 . ? C14B C16B 1.432(4) . ? C14B H14B 0.9500 . ? C15A C16A 1.425(5) . ? C15A H15A 0.9500 . ? C15B C16B 1.419(5) . ? C15B H15B 0.9500 . ? C16A H16A 0.9500 . ? C16B H16B 0.9500 . ? C17A C18A 1.412(5) . ? C17A C21A 1.414(5) . ? C17A H17A 0.9500 . ? C17B C19B 1.415(5) . ? C17B C18B 1.422(6) . ? C17B H17B 0.9500 . ? C18A C19A 1.418(5) . ? C18A H18A 0.9500 . ? C18B C21B 1.431(4) . ? C18B H18B 0.9500 . ? C19A C20A 1.414(5) . ? C19A H19A 0.9500 . ? C19B C20B 1.426(5) . ? C19B H19B 0.9500 . ? C20A C21A 1.427(4) . ? C20A H20A 0.9500 . ? C20B C21B 1.408(5) . ? C20B H20B 0.9500 . ? C21A H21A 0.9500 . ? C21B H21B 0.9500 . ? Fe1 C14 2.036(3) . ? Fe1 C12 2.042(3) . ? Fe1 C18 2.044(3) . ? Fe1 C22 2.046(4) . ? Fe1 C13 2.046(4) . ? Fe1 C21 2.050(3) . ? Fe1 C20 2.058(4) . ? Fe1 C16 2.059(3) . ? Fe1 C17 2.063(4) . ? Fe1 C15 2.064(3) . ? O1 C11 1.226(4) . ? C1 C6 1.381(5) . ? C1 C2 1.398(5) . ? C1 H1 0.9500 . ? C2 C3 1.406(4) . ? C2 H2 0.9500 . ? C3 C4 1.387(5) . ? C3 C7 1.540(5) . ? C4 C5 1.399(4) . ? C4 H4 0.9500 . ? C5 C6 1.398(4) . ? C5 H5 0.9500 . ? C6 C11 1.504(5) . ? C7 C9 1.536(5) . ? C7 C8 1.536(5) . ? C7 C10 1.542(5) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10G 0.9800 . ? C10 H10H 0.9800 . ? C10 H10I 0.9800 . ? C11 C12 1.482(5) . ? C12 C14 1.424(5) . ? C12 C13 1.445(4) . ? C13 C15 1.413(5) . ? C13 H13 0.9500 . ? C14 C16 1.427(4) . ? C14 H14 0.9500 . ? C15 C16 1.423(5) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.417(5) . ? C17 C20 1.427(5) . ? C17 H17 0.9500 . ? C18 C22 1.408(5) . ? C18 H18 0.9500 . ? C20 C21 1.415(6) . ? C20 H20 0.9500 . ? C21 C22 1.423(5) . ? C21 H21 0.9500 . ? C22 H22 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 C13A Fe1A C14A 69.20(15) . . ? C13A Fe1A C12A 41.27(14) . . ? C14A Fe1A C12A 41.47(13) . . ? C13A Fe1A C19A 120.60(14) . . ? C14A Fe1A C19A 124.72(16) . . ? C12A Fe1A C19A 106.71(14) . . ? C13A Fe1A C20A 106.28(15) . . ? C14A Fe1A C20A 160.92(14) . . ? C12A Fe1A C20A 123.05(14) . . ? C19A Fe1A C20A 40.44(15) . . ? C13A Fe1A C17A 160.74(16) . . ? C14A Fe1A C17A 121.95(15) . . ? C12A Fe1A C17A 157.22(16) . . ? C19A Fe1A C17A 68.07(14) . . ? C20A Fe1A C17A 68.29(14) . . ? C13A Fe1A C18A 156.69(14) . . ? C14A Fe1A C18A 108.31(16) . . ? C12A Fe1A C18A 121.41(16) . . ? C19A Fe1A C18A 40.52(14) . . ? C20A Fe1A C18A 68.10(15) . . ? C17A Fe1A C18A 40.29(14) . . ? C13A Fe1A C21A 123.66(16) . . ? C14A Fe1A C21A 157.03(14) . . ? C12A Fe1A C21A 160.32(15) . . ? C19A Fe1A C21A 68.03(15) . . ? C20A Fe1A C21A 40.74(13) . . ? C17A Fe1A C21A 40.34(15) . . ? C18A Fe1A C21A 67.77(16) . . ? C13A Fe1A C16A 40.66(12) . . ? C14A Fe1A C16A 68.25(16) . . ? C12A Fe1A C16A 68.78(14) . . ? C19A Fe1A C16A 156.26(15) . . ? C20A Fe1A C16A 121.14(16) . . ? C17A Fe1A C16A 125.01(15) . . ? C18A Fe1A C16A 161.69(14) . . ? C21A Fe1A C16A 107.94(16) . . ? C13A Fe1A C15A 68.49(14) . . ? C14A Fe1A C15A 40.18(14) . . ? C12A Fe1A C15A 68.67(14) . . ? C19A Fe1A C15A 161.56(17) . . ? C20A Fe1A C15A 157.05(16) . . ? C17A Fe1A C15A 108.87(14) . . ? C18A Fe1A C15A 125.44(15) . . ? C21A Fe1A C15A 122.26(15) . . ? C16A Fe1A C15A 40.47(15) . . ? C13B Fe1B C12B 41.08(13) . . ? C13B Fe1B C21B 163.14(14) . . ? C12B Fe1B C21B 125.33(14) . . ? C13B Fe1B C14B 68.70(15) . . ? C12B Fe1B C14B 41.23(14) . . ? C21B Fe1B C14B 107.50(15) . . ? C13B Fe1B C19B 108.27(16) . . ? C12B Fe1B C19B 120.62(16) . . ? C21B Fe1B C19B 68.09(16) . . ? C14B Fe1B C19B 155.93(14) . . ? C13B Fe1B C17B 120.55(15) . . ? C12B Fe1B C17B 155.42(17) . . ? C21B Fe1B C17B 68.12(15) . . ? C14B Fe1B C17B 162.11(16) . . ? C19B Fe1B C17B 40.32(14) . . ? C13B Fe1B C20B 126.50(16) . . ? C12B Fe1B C20B 107.90(14) . . ? C21B Fe1B C20B 40.15(15) . . ? C14B Fe1B C20B 120.71(14) . . ? C19B Fe1B C20B 40.64(14) . . ? C17B Fe1B C20B 67.93(14) . . ? C13B Fe1B C18B 154.78(14) . . ? C12B Fe1B C18B 162.63(15) . . ? C21B Fe1B C18B 40.82(13) . . ? C14B Fe1B C18B 124.99(16) . . ? C19B Fe1B C18B 68.15(16) . . ? C17B Fe1B C18B 40.46(15) . . ? C20B Fe1B C18B 68.09(15) . . ? C13B Fe1B C15B 40.14(14) . . ? C12B Fe1B C15B 68.52(14) . . ? C21B Fe1B C15B 155.30(16) . . ? C14B Fe1B C15B 68.24(13) . . ? C19B Fe1B C15B 125.79(16) . . ? C17B Fe1B C15B 108.04(14) . . ? C20B Fe1B C15B 163.13(17) . . ? C18B Fe1B C15B 120.28(15) . . ? C13B Fe1B C16B 67.84(16) . . ? C12B Fe1B C16B 68.76(14) . . ? C21B Fe1B C16B 120.73(16) . . ? C14B Fe1B C16B 40.73(12) . . ? C19B Fe1B C16B 162.15(15) . . ? C17B Fe1B C16B 125.28(15) . . ? C20B Fe1B C16B 155.57(16) . . ? C18B Fe1B C16B 107.49(15) . . ? C15B Fe1B C16B 40.14(15) . . ? C6A C1A C2A 121.1(3) . . ? C6A C1A H1A 119.5 . . ? C2A C1A H1A 119.5 . . ? C2B C1B C6B 120.6(3) . . ? C2B C1B H1B 119.7 . . ? C6B C1B H1B 119.7 . . ? C1A C2A C3A 121.3(3) . . ? C1A C2A H2A 119.4 . . ? C3A C2A H2A 119.4 . . ? C1B C2B C3B 121.8(4) . . ? C1B C2B H2B 119.1 . . ? C3B C2B H2B 119.1 . . ? C4A C3A C2A 117.2(3) . . ? C4A C3A C7A 120.0(3) . . ? C2A C3A C7A 122.8(3) . . ? C4B C3B C2B 116.9(3) . . ? C4B C3B C7B 122.4(3) . . ? C2B C3B C7B 120.6(4) . . ? C5A C4A C3A 122.1(3) . . ? C5A C4A H4A 119.0 . . ? C3A C4A H4A 119.0 . . ? C5B C4B C3B 121.9(3) . . ? C5B C4B H4B 119.0 . . ? C3B C4B H4B 119.0 . . ? C4A C5A C6A 120.4(3) . . ? C4A C5A H5A 119.8 . . ? C6A C5A H5A 119.8 . . ? C4B C5B C6B 120.8(4) . . ? C4B C5B H5B 119.6 . . ? C6B C5B H5B 119.6 . . ? C1A C6A C5A 117.8(3) . . ? C1A C6A C11A 123.5(3) . . ? C5A C6A C11A 118.6(3) . . ? C1B C6B C5B 117.9(3) . . ? C1B C6B C11B 124.3(3) . . ? C5B C6B C11B 117.8(4) . . ? C10A C7A C9A 109.0(3) . . ? C10A C7A C3A 112.4(3) . . ? C9A C7A C3A 108.4(3) . . ? C10A C7A C8A 109.0(3) . . ? C9A C7A C8A 109.1(3) . . ? C3A C7A C8A 108.9(3) . . ? C8B C7B C10B 108.5(3) . . ? C8B C7B C3B 112.2(3) . . ? C10B C7B C3B 107.7(3) . . ? C8B C7B C9B 107.7(3) . . ? C10B C7B C9B 109.6(3) . . ? C3B C7B C9B 111.2(3) . . ? C7A C8A H8A1 109.5 . . ? C7A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C7A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C7B C8B H8B1 109.5 . . ? C7B C8B H8B2 109.5 . . ? H8B1 C8B H8B2 109.5 . . ? C7B C8B H8B3 109.5 . . ? H8B1 C8B H8B3 109.5 . . ? H8B2 C8B H8B3 109.5 . . ? C7A C9A H9A1 109.5 . . ? C7A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? C7A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? C7B C9B H9B1 109.5 . . ? C7B C9B H9B2 109.5 . . ? H9B1 C9B H9B2 109.5 . . ? C7B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? C7A C10A H10A 109.5 . . ? C7A C10A H10B 109.5 . . ? H10A C10A H10B 109.5 . . ? C7A C10A H10C 109.5 . . ? H10A C10A H10C 109.5 . . ? H10B C10A H10C 109.5 . . ? C7B C10B H10D 109.5 . . ? C7B C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? C7B C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? O1A C11A C12A 120.5(3) . . ? O1A C11A C6A 119.7(3) . . ? C12A C11A C6A 119.7(3) . . ? O1B C11B C12B 119.1(3) . . ? O1B C11B C6B 119.4(3) . . ? C12B C11B C6B 121.4(4) . . ? C13A C12A C14A 106.8(3) . . ? C13A C12A C11A 129.7(3) . . ? C14A C12A C11A 123.0(3) . . ? C13A C12A Fe1A 69.2(2) . . ? C14A C12A Fe1A 69.17(19) . . ? C11A C12A Fe1A 120.3(2) . . ? C13B C12B C14B 106.8(3) . . ? C13B C12B C11B 122.3(4) . . ? C14B C12B C11B 130.8(3) . . ? C13B C12B Fe1B 69.3(2) . . ? C14B C12B Fe1B 69.7(2) . . ? C11B C12B Fe1B 126.8(2) . . ? C16A C13A C12A 108.2(3) . . ? C16A C13A Fe1A 70.55(19) . . ? C12A C13A Fe1A 69.55(19) . . ? C16A C13A H13A 125.9 . . ? C12A C13A H13A 125.9 . . ? Fe1A C13A H13A 125.6 . . ? C15B C13B C12B 109.1(4) . . ? C15B C13B Fe1B 71.1(2) . . ? C12B C13B Fe1B 69.6(2) . . ? C15B C13B H13B 125.5 . . ? C12B C13B H13B 125.5 . . ? Fe1B C13B H13B 125.4 . . ? C15A C14A C12A 108.6(3) . . ? C15A C14A Fe1A 71.1(2) . . ? C12A C14A Fe1A 69.4(2) . . ? C15A C14A H14A 125.7 . . ? C12A C14A H14A 125.7 . . ? Fe1A C14A H14A 125.4 . . ? C16B C14B C12B 107.8(3) . . ? C16B C14B Fe1B 70.43(18) . . ? C12B C14B Fe1B 69.09(18) . . ? C16B C14B H14B 126.1 . . ? C12B C14B H14B 126.1 . . ? Fe1B C14B H14B 125.9 . . ? C14A C15A C16A 108.1(3) . . ? C14A C15A Fe1A 68.7(2) . . ? C16A C15A Fe1A 69.4(2) . . ? C14A C15A H15A 125.9 . . ? C16A C15A H15A 125.9 . . ? Fe1A C15A H15A 127.5 . . ? C13B C15B C16B 108.2(3) . . ? C13B C15B Fe1B 68.7(2) . . ? C16B C15B Fe1B 70.0(2) . . ? C13B C15B H15B 125.9 . . ? C16B C15B H15B 125.9 . . ? Fe1B C15B H15B 126.9 . . ? C13A C16A C15A 108.3(4) . . ? C13A C16A Fe1A 68.79(19) . . ? C15A C16A Fe1A 70.1(2) . . ? C13A C16A H16A 125.9 . . ? C15A C16A H16A 125.9 . . ? Fe1A C16A H16A 126.8 . . ? C15B C16B C14B 108.1(4) . . ? C15B C16B Fe1B 69.9(2) . . ? C14B C16B Fe1B 68.85(19) . . ? C15B C16B H16B 126.0 . . ? C14B C16B H16B 126.0 . . ? Fe1B C16B H16B 126.9 . . ? C18A C17A C21A 108.1(3) . . ? C18A C17A Fe1A 69.90(19) . . ? C21A C17A Fe1A 70.0(2) . . ? C18A C17A H17A 126.0 . . ? C21A C17A H17A 126.0 . . ? Fe1A C17A H17A 125.8 . . ? C19B C17B C18B 108.5(3) . . ? C19B C17B Fe1B 69.7(2) . . ? C18B C17B Fe1B 69.9(2) . . ? C19B C17B H17B 125.8 . . ? C18B C17B H17B 125.8 . . ? Fe1B C17B H17B 126.2 . . ? C17A C18A C19A 108.2(4) . . ? C17A C18A Fe1A 69.8(2) . . ? C19A C18A Fe1A 69.55(19) . . ? C17A C18A H18A 125.9 . . ? C19A C18A H18A 125.9 . . ? Fe1A C18A H18A 126.3 . . ? C17B C18B C21B 107.2(3) . . ? C17B C18B Fe1B 69.7(2) . . ? C21B C18B Fe1B 69.2(2) . . ? C17B C18B H18B 126.4 . . ? C21B C18B H18B 126.4 . . ? Fe1B C18B H18B 126.3 . . ? C20A C19A C18A 108.2(3) . . ? C20A C19A Fe1A 69.85(19) . . ? C18A C19A Fe1A 69.93(19) . . ? C20A C19A H19A 125.9 . . ? C18A C19A H19A 125.9 . . ? Fe1A C19A H19A 125.9 . . ? C17B C19B C20B 107.9(4) . . ? C17B C19B Fe1B 70.0(2) . . ? C20B C19B Fe1B 69.9(2) . . ? C17B C19B H19B 126.1 . . ? C20B C19B H19B 126.1 . . ? Fe1B C19B H19B 125.7 . . ? C19A C20A C21A 107.6(3) . . ? C19A C20A Fe1A 69.7(2) . . ? C21A C20A Fe1A 69.8(2) . . ? C19A C20A H20A 126.2 . . ? C21A C20A H20A 126.2 . . ? Fe1A C20A H20A 125.8 . . ? C21B C20B C19B 108.1(3) . . ? C21B C20B Fe1B 69.59(19) . . ? C19B C20B Fe1B 69.5(2) . . ? C21B C20B H20B 126.0 . . ? C19B C20B H20B 126.0 . . ? Fe1B C20B H20B 126.5 . . ? C17A C21A C20A 108.0(4) . . ? C17A C21A Fe1A 69.7(2) . . ? C20A C21A Fe1A 69.4(2) . . ? C17A C21A H21A 126.0 . . ? C20A C21A H21A 126.0 . . ? Fe1A C21A H21A 126.5 . . ? C20B C21B C18B 108.4(3) . . ? C20B C21B Fe1B 70.3(2) . . ? C18B C21B Fe1B 70.0(2) . . ? C20B C21B H21B 125.8 . . ? C18B C21B H21B 125.8 . . ? Fe1B C21B H21B 125.5 . . ? C14 Fe1 C12 40.88(14) . . ? C14 Fe1 C18 158.93(17) . . ? C12 Fe1 C18 158.24(17) . . ? C14 Fe1 C22 159.91(15) . . ? C12 Fe1 C22 122.85(16) . . ? C18 Fe1 C22 40.28(15) . . ? C14 Fe1 C13 68.71(15) . . ? C12 Fe1 C13 41.41(13) . . ? C18 Fe1 C13 121.35(15) . . ? C22 Fe1 C13 106.78(16) . . ? C14 Fe1 C21 124.35(14) . . ? C12 Fe1 C21 108.36(14) . . ? C18 Fe1 C21 67.88(15) . . ? C22 Fe1 C21 40.66(14) . . ? C13 Fe1 C21 123.53(16) . . ? C14 Fe1 C20 109.18(15) . . ? C12 Fe1 C20 124.09(14) . . ? C18 Fe1 C20 67.88(14) . . ? C22 Fe1 C20 68.09(16) . . ? C13 Fe1 C20 160.29(15) . . ? C21 Fe1 C20 40.30(15) . . ? C14 Fe1 C16 40.80(12) . . ? C12 Fe1 C16 68.79(14) . . ? C18 Fe1 C16 122.14(15) . . ? C22 Fe1 C16 157.45(14) . . ? C13 Fe1 C16 68.08(15) . . ? C21 Fe1 C16 160.30(16) . . ? C20 Fe1 C16 124.00(16) . . ? C14 Fe1 C17 123.76(16) . . ? C12 Fe1 C17 160.11(15) . . ? C18 Fe1 C17 40.36(15) . . ? C22 Fe1 C17 68.02(16) . . ? C13 Fe1 C17 157.14(14) . . ? C21 Fe1 C17 67.97(15) . . ? C20 Fe1 C17 40.50(13) . . ? C16 Fe1 C17 107.69(16) . . ? C14 Fe1 C15 68.39(13) . . ? C12 Fe1 C15 68.78(13) . . ? C18 Fe1 C15 106.41(14) . . ? C22 Fe1 C15 121.61(15) . . ? C13 Fe1 C15 40.20(14) . . ? C21 Fe1 C15 158.43(17) . . ? C20 Fe1 C15 158.86(17) . . ? C16 Fe1 C15 40.39(14) . . ? C17 Fe1 C15 122.05(15) . . ? C6 C1 C2 120.3(3) . . ? C6 C1 H1 119.8 . . ? C2 C1 H1 119.8 . . ? C1 C2 C3 121.1(4) . . ? C1 C2 H2 119.5 . . ? C3 C2 H2 119.5 . . ? C4 C3 C2 117.9(3) . . ? C4 C3 C7 122.7(3) . . ? C2 C3 C7 119.4(3) . . ? C3 C4 C5 121.3(3) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C6 C5 C4 120.2(4) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C1 C6 C5 119.2(3) . . ? C1 C6 C11 124.4(3) . . ? C5 C6 C11 116.3(3) . . ? C9 C7 C8 109.7(4) . . ? C9 C7 C3 109.4(3) . . ? C8 C7 C3 108.8(3) . . ? C9 C7 C10 108.4(3) . . ? C8 C7 C10 108.9(3) . . ? C3 C7 C10 111.6(3) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10G 109.5 . . ? C7 C10 H10H 109.5 . . ? H10G C10 H10H 109.5 . . ? C7 C10 H10I 109.5 . . ? H10G C10 H10I 109.5 . . ? H10H C10 H10I 109.5 . . ? O1 C11 C12 119.3(3) . . ? O1 C11 C6 120.6(3) . . ? C12 C11 C6 120.0(3) . . ? C14 C12 C13 106.8(3) . . ? C14 C12 C11 129.8(3) . . ? C13 C12 C11 123.4(4) . . ? C14 C12 Fe1 69.3(2) . . ? C13 C12 Fe1 69.44(19) . . ? C11 C12 Fe1 125.9(2) . . ? C15 C13 C12 108.5(4) . . ? C15 C13 Fe1 70.6(2) . . ? C12 C13 Fe1 69.1(2) . . ? C15 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? Fe1 C13 H13 126.1 . . ? C12 C14 C16 108.6(3) . . ? C12 C14 Fe1 69.78(19) . . ? C16 C14 Fe1 70.45(19) . . ? C12 C14 H14 125.7 . . ? C16 C14 H14 125.7 . . ? Fe1 C14 H14 125.7 . . ? C13 C15 C16 108.2(3) . . ? C13 C15 Fe1 69.20(19) . . ? C16 C15 Fe1 69.59(19) . . ? C13 C15 H15 125.9 . . ? C16 C15 H15 125.9 . . ? Fe1 C15 H15 126.9 . . ? C15 C16 C14 107.9(4) . . ? C15 C16 Fe1 70.0(2) . . ? C14 C16 Fe1 68.75(19) . . ? C15 C16 H16 126.1 . . ? C14 C16 H16 126.1 . . ? Fe1 C16 H16 126.7 . . ? C18 C17 C20 107.3(4) . . ? C18 C17 Fe1 69.1(2) . . ? C20 C17 Fe1 69.5(2) . . ? C18 C17 H17 126.4 . . ? C20 C17 H17 126.4 . . ? Fe1 C17 H17 126.6 . . ? C22 C18 C17 108.9(3) . . ? C22 C18 Fe1 69.9(2) . . ? C17 C18 Fe1 70.6(2) . . ? C22 C18 H18 125.6 . . ? C17 C18 H18 125.6 . . ? Fe1 C18 H18 125.6 . . ? C21 C20 C17 108.0(3) . . ? C21 C20 Fe1 69.5(2) . . ? C17 C20 Fe1 70.0(2) . . ? C21 C20 H20 126.0 . . ? C17 C20 H20 126.0 . . ? Fe1 C20 H20 126.1 . . ? C20 C21 C22 108.1(3) . . ? C20 C21 Fe1 70.2(2) . . ? C22 C21 Fe1 69.5(2) . . ? C20 C21 H21 126.0 . . ? C22 C21 H21 126.0 . . ? Fe1 C21 H21 126.0 . . ? C18 C22 C21 107.7(4) . . ? C18 C22 Fe1 69.8(2) . . ? C21 C22 Fe1 69.8(2) . . ? C18 C22 H22 126.2 . . ? C21 C22 H22 126.2 . . ? Fe1 C22 H22 125.8 . . ? 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 C6A C1A C2A C3A -1.1(6) . . . . ? C6B C1B C2B C3B 1.1(5) . . . . ? C1A C2A C3A C4A 3.0(6) . . . . ? C1A C2A C3A C7A -174.7(4) . . . . ? C1B C2B C3B C4B -2.2(5) . . . . ? C1B C2B C3B C7B 174.9(3) . . . . ? C2A C3A C4A C5A -1.7(6) . . . . ? C7A C3A C4A C5A 176.1(4) . . . . ? C2B C3B C4B C5B 0.8(5) . . . . ? C7B C3B C4B C5B -176.3(3) . . . . ? C3A C4A C5A C6A -1.6(6) . . . . ? C3B C4B C5B C6B 1.7(5) . . . . ? C2A C1A C6A C5A -2.2(6) . . . . ? C2A C1A C6A C11A 179.9(4) . . . . ? C4A C5A C6A C1A 3.5(6) . . . . ? C4A C5A C6A C11A -178.5(4) . . . . ? C2B C1B C6B C5B 1.4(5) . . . . ? C2B C1B C6B C11B -179.3(3) . . . . ? C4B C5B C6B C1B -2.8(5) . . . . ? C4B C5B C6B C11B 177.8(3) . . . . ? C4A C3A C7A C10A -178.1(3) . . . . ? C2A C3A C7A C10A -0.4(5) . . . . ? C4A C3A C7A C9A -57.6(5) . . . . ? C2A C3A C7A C9A 120.1(4) . . . . ? C4A C3A C7A C8A 61.1(5) . . . . ? C2A C3A C7A C8A -121.3(4) . . . . ? C4B C3B C7B C8B -17.1(4) . . . . ? C2B C3B C7B C8B 166.0(3) . . . . ? C4B C3B C7B C10B 102.2(4) . . . . ? C2B C3B C7B C10B -74.7(4) . . . . ? C4B C3B C7B C9B -137.7(3) . . . . ? C2B C3B C7B C9B 45.3(4) . . . . ? C1A C6A C11A O1A 144.9(4) . . . . ? C5A C6A C11A O1A -32.9(5) . . . . ? C1A C6A C11A C12A -36.6(5) . . . . ? C5A C6A C11A C12A 145.6(3) . . . . ? C1B C6B C11B O1B -151.4(3) . . . . ? C5B C6B C11B O1B 28.0(5) . . . . ? C1B C6B C11B C12B 31.0(5) . . . . ? C5B C6B C11B C12B -149.6(3) . . . . ? O1A C11A C12A C13A 162.5(4) . . . . ? C6A C11A C12A C13A -16.0(5) . . . . ? O1A C11A C12A C14A -8.1(5) . . . . ? C6A C11A C12A C14A 173.4(3) . . . . ? O1A C11A C12A Fe1A 75.4(4) . . . . ? C6A C11A C12A Fe1A -103.1(3) . . . . ? C14A Fe1A C12A C13A 118.4(3) . . . . ? C19A Fe1A C12A C13A -117.6(2) . . . . ? C20A Fe1A C12A C13A -76.5(2) . . . . ? C17A Fe1A C12A C13A 169.4(3) . . . . ? C18A Fe1A C12A C13A -159.3(2) . . . . ? C21A Fe1A C12A C13A -46.3(5) . . . . ? C16A Fe1A C12A C13A 37.7(2) . . . . ? C15A Fe1A C12A C13A 81.3(2) . . . . ? C13A Fe1A C12A C14A -118.4(3) . . . . ? C19A Fe1A C12A C14A 123.9(2) . . . . ? C20A Fe1A C12A C14A 165.1(2) . . . . ? C17A Fe1A C12A C14A 50.9(4) . . . . ? C18A Fe1A C12A C14A 82.2(2) . . . . ? C21A Fe1A C12A C14A -164.7(4) . . . . ? C16A Fe1A C12A C14A -80.7(2) . . . . ? C15A Fe1A C12A C14A -37.2(2) . . . . ? C13A Fe1A C12A C11A 124.7(4) . . . . ? C14A Fe1A C12A C11A -116.9(4) . . . . ? C19A Fe1A C12A C11A 7.1(3) . . . . ? C20A Fe1A C12A C11A 48.2(4) . . . . ? C17A Fe1A C12A C11A -65.9(5) . . . . ? C18A Fe1A C12A C11A -34.6(4) . . . . ? C21A Fe1A C12A C11A 78.4(5) . . . . ? C16A Fe1A C12A C11A 162.4(3) . . . . ? C15A Fe1A C12A C11A -154.0(3) . . . . ? O1B C11B C12B C13B 10.3(5) . . . . ? C6B C11B C12B C13B -172.1(3) . . . . ? O1B C11B C12B C14B -168.3(4) . . . . ? C6B C11B C12B C14B 9.3(6) . . . . ? O1B C11B C12B Fe1B 97.5(4) . . . . ? C6B C11B C12B Fe1B -84.9(4) . . . . ? C21B Fe1B C12B C13B 166.4(2) . . . . ? C14B Fe1B C12B C13B -118.0(3) . . . . ? C19B Fe1B C12B C13B 82.8(2) . . . . ? C17B Fe1B C12B C13B 49.6(4) . . . . ? C20B Fe1B C12B C13B 125.5(2) . . . . ? C18B Fe1B C12B C13B -160.8(4) . . . . ? C15B Fe1B C12B C13B -37.0(2) . . . . ? C16B Fe1B C12B C13B -80.2(2) . . . . ? C13B Fe1B C12B C14B 118.0(3) . . . . ? C21B Fe1B C12B C14B -75.5(2) . . . . ? C19B Fe1B C12B C14B -159.1(2) . . . . ? C17B Fe1B C12B C14B 167.6(3) . . . . ? C20B Fe1B C12B C14B -116.5(2) . . . . ? C18B Fe1B C12B C14B -42.8(5) . . . . ? C15B Fe1B C12B C14B 81.1(2) . . . . ? C16B Fe1B C12B C14B 37.8(2) . . . . ? C13B Fe1B C12B C11B -115.6(4) . . . . ? C21B Fe1B C12B C11B 50.9(4) . . . . ? C14B Fe1B C12B C11B 126.4(4) . . . . ? C19B Fe1B C12B C11B -32.7(4) . . . . ? C17B Fe1B C12B C11B -66.0(5) . . . . ? C20B Fe1B C12B C11B 9.9(4) . . . . ? C18B Fe1B C12B C11B 83.6(6) . . . . ? C15B Fe1B C12B C11B -152.5(4) . . . . ? C16B Fe1B C12B C11B 164.2(4) . . . . ? C14A C12A C13A C16A -1.1(4) . . . . ? C11A C12A C13A C16A -172.9(3) . . . . ? Fe1A C12A C13A C16A -60.2(2) . . . . ? C14A C12A C13A Fe1A 59.2(2) . . . . ? C11A C12A C13A Fe1A -112.7(4) . . . . ? C14A Fe1A C13A C16A 80.4(2) . . . . ? C12A Fe1A C13A C16A 119.0(3) . . . . ? C19A Fe1A C13A C16A -160.7(2) . . . . ? C20A Fe1A C13A C16A -119.1(2) . . . . ? C17A Fe1A C13A C16A -48.5(5) . . . . ? C18A Fe1A C13A C16A 168.6(4) . . . . ? C21A Fe1A C13A C16A -78.0(3) . . . . ? C15A Fe1A C13A C16A 37.2(2) . . . . ? C14A Fe1A C13A C12A -38.5(2) . . . . ? C19A Fe1A C13A C12A 80.4(3) . . . . ? C20A Fe1A C13A C12A 121.9(2) . . . . ? C17A Fe1A C13A C12A -167.5(4) . . . . ? C18A Fe1A C13A C12A 49.6(5) . . . . ? C21A Fe1A C13A C12A 163.0(2) . . . . ? C16A Fe1A C13A C12A -119.0(3) . . . . ? C15A Fe1A C13A C12A -81.7(2) . . . . ? C14B C12B C13B C15B 0.5(4) . . . . ? C11B C12B C13B C15B -178.4(3) . . . . ? Fe1B C12B C13B C15B 60.4(2) . . . . ? C14B C12B C13B Fe1B -59.9(2) . . . . ? C11B C12B C13B Fe1B 121.2(3) . . . . ? C12B Fe1B C13B C15B -119.7(3) . . . . ? C21B Fe1B C13B C15B -161.1(4) . . . . ? C14B Fe1B C13B C15B -81.1(2) . . . . ? C19B Fe1B C13B C15B 124.3(2) . . . . ? C17B Fe1B C13B C15B 81.8(2) . . . . ? C20B Fe1B C13B C15B 165.7(2) . . . . ? C18B Fe1B C13B C15B 47.0(4) . . . . ? C16B Fe1B C13B C15B -37.10(19) . . . . ? C21B Fe1B C13B C12B -41.3(6) . . . . ? C14B Fe1B C13B C12B 38.65(19) . . . . ? C19B Fe1B C13B C12B -115.9(2) . . . . ? C17B Fe1B C13B C12B -158.4(2) . . . . ? C20B Fe1B C13B C12B -74.5(2) . . . . ? C18B Fe1B C13B C12B 166.7(3) . . . . ? C15B Fe1B C13B C12B 119.7(3) . . . . ? C16B Fe1B C13B C12B 82.6(2) . . . . ? C13A C12A C14A C15A 1.4(4) . . . . ? C11A C12A C14A C15A 173.9(3) . . . . ? Fe1A C12A C14A C15A 60.5(2) . . . . ? C13A C12A C14A Fe1A -59.2(2) . . . . ? C11A C12A C14A Fe1A 113.3(3) . . . . ? C13A Fe1A C14A C15A -80.9(2) . . . . ? C12A Fe1A C14A C15A -119.3(3) . . . . ? C19A Fe1A C14A C15A 165.6(2) . . . . ? C20A Fe1A C14A C15A -160.5(4) . . . . ? C17A Fe1A C14A C15A 81.5(2) . . . . ? C18A Fe1A C14A C15A 123.7(2) . . . . ? C21A Fe1A C14A C15A 47.6(5) . . . . ? C16A Fe1A C14A C15A -37.14(19) . . . . ? C13A Fe1A C14A C12A 38.35(19) . . . . ? C19A Fe1A C14A C12A -75.2(2) . . . . ? C20A Fe1A C14A C12A -41.2(5) . . . . ? C17A Fe1A C14A C12A -159.2(2) . . . . ? C18A Fe1A C14A C12A -117.0(2) . . . . ? C21A Fe1A C14A C12A 166.9(3) . . . . ? C16A Fe1A C14A C12A 82.1(2) . . . . ? C15A Fe1A C14A C12A 119.3(3) . . . . ? C13B C12B C14B C16B -0.4(4) . . . . ? C11B C12B C14B C16B 178.4(3) . . . . ? Fe1B C12B C14B C16B -60.1(2) . . . . ? C13B C12B C14B Fe1B 59.6(2) . . . . ? C11B C12B C14B Fe1B -121.6(4) . . . . ? C13B Fe1B C14B C16B 80.4(2) . . . . ? C12B Fe1B C14B C16B 118.9(3) . . . . ? C21B Fe1B C14B C16B -117.1(2) . . . . ? C19B Fe1B C14B C16B 167.6(4) . . . . ? C17B Fe1B C14B C16B -44.2(6) . . . . ? C20B Fe1B C14B C16B -158.9(2) . . . . ? C18B Fe1B C14B C16B -75.5(3) . . . . ? C15B Fe1B C14B C16B 37.1(2) . . . . ? C13B Fe1B C14B C12B -38.5(2) . . . . ? C21B Fe1B C14B C12B 124.1(2) . . . . ? C19B Fe1B C14B C12B 48.7(5) . . . . ? C17B Fe1B C14B C12B -163.1(4) . . . . ? C20B Fe1B C14B C12B 82.2(3) . . . . ? C18B Fe1B C14B C12B 165.7(2) . . . . ? C15B Fe1B C14B C12B -81.8(2) . . . . ? C16B Fe1B C14B C12B -118.9(3) . . . . ? C12A C14A C15A C16A -1.1(4) . . . . ? Fe1A C14A C15A C16A 58.3(3) . . . . ? C12A C14A C15A Fe1A -59.5(2) . . . . ? C13A Fe1A C15A C14A 82.8(2) . . . . ? C12A Fe1A C15A C14A 38.3(2) . . . . ? C19A Fe1A C15A C14A -40.4(5) . . . . ? C20A Fe1A C15A C14A 163.7(3) . . . . ? C17A Fe1A C15A C14A -117.5(2) . . . . ? C18A Fe1A C15A C14A -75.8(3) . . . . ? C21A Fe1A C15A C14A -160.1(2) . . . . ? C16A Fe1A C15A C14A 120.2(3) . . . . ? C13A Fe1A C15A C16A -37.4(2) . . . . ? C14A Fe1A C15A C16A -120.2(3) . . . . ? C12A Fe1A C15A C16A -81.9(2) . . . . ? C19A Fe1A C15A C16A -160.6(4) . . . . ? C20A Fe1A C15A C16A 43.5(4) . . . . ? C17A Fe1A C15A C16A 122.2(2) . . . . ? C18A Fe1A C15A C16A 164.0(2) . . . . ? C21A Fe1A C15A C16A 79.7(3) . . . . ? C12B C13B C15B C16B -0.4(4) . . . . ? Fe1B C13B C15B C16B 59.0(3) . . . . ? C12B C13B C15B Fe1B -59.5(2) . . . . ? C12B Fe1B C15B C13B 37.8(2) . . . . ? C21B Fe1B C15B C13B 167.0(3) . . . . ? C14B Fe1B C15B C13B 82.3(2) . . . . ? C19B Fe1B C15B C13B -75.2(3) . . . . ? C17B Fe1B C15B C13B -116.3(2) . . . . ? C20B Fe1B C15B C13B -43.0(6) . . . . ? C18B Fe1B C15B C13B -158.9(2) . . . . ? C16B Fe1B C15B C13B 119.9(3) . . . . ? C13B Fe1B C15B C16B -119.9(3) . . . . ? C12B Fe1B C15B C16B -82.1(2) . . . . ? C21B Fe1B C15B C16B 47.1(4) . . . . ? C14B Fe1B C15B C16B -37.6(2) . . . . ? C19B Fe1B C15B C16B 164.9(2) . . . . ? C17B Fe1B C15B C16B 123.8(2) . . . . ? C20B Fe1B C15B C16B -162.9(4) . . . . ? C18B Fe1B C15B C16B 81.2(3) . . . . ? C12A C13A C16A C15A 0.4(4) . . . . ? Fe1A C13A C16A C15A -59.2(3) . . . . ? C12A C13A C16A Fe1A 59.6(2) . . . . ? C14A C15A C16A C13A 0.4(4) . . . . ? Fe1A C15A C16A C13A 58.4(2) . . . . ? C14A C15A C16A Fe1A -57.9(2) . . . . ? C14A Fe1A C16A C13A -83.0(2) . . . . ? C12A Fe1A C16A C13A -38.2(2) . . . . ? C19A Fe1A C16A C13A 45.1(5) . . . . ? C20A Fe1A C16A C13A 78.4(3) . . . . ? C17A Fe1A C16A C13A 162.4(2) . . . . ? C18A Fe1A C16A C13A -165.6(5) . . . . ? C21A Fe1A C16A C13A 121.1(2) . . . . ? C15A Fe1A C16A C13A -119.8(4) . . . . ? C13A Fe1A C16A C15A 119.8(4) . . . . ? C14A Fe1A C16A C15A 36.9(2) . . . . ? C12A Fe1A C16A C15A 81.6(2) . . . . ? C19A Fe1A C16A C15A 164.9(4) . . . . ? C20A Fe1A C16A C15A -161.7(2) . . . . ? C17A Fe1A C16A C15A -77.7(3) . . . . ? C18A Fe1A C16A C15A -45.7(6) . . . . ? C21A Fe1A C16A C15A -119.0(2) . . . . ? C13B C15B C16B C14B 0.1(4) . . . . ? Fe1B C15B C16B C14B 58.4(2) . . . . ? C13B C15B C16B Fe1B -58.3(2) . . . . ? C12B C14B C16B C15B 0.2(4) . . . . ? Fe1B C14B C16B C15B -59.0(2) . . . . ? C12B C14B C16B Fe1B 59.2(2) . . . . ? C13B Fe1B C16B C15B 37.1(2) . . . . ? C12B Fe1B C16B C15B 81.5(2) . . . . ? C21B Fe1B C16B C15B -159.1(2) . . . . ? C14B Fe1B C16B C15B 119.7(3) . . . . ? C19B Fe1B C16B C15B -43.7(7) . . . . ? C17B Fe1B C16B C15B -75.5(3) . . . . ? C20B Fe1B C16B C15B 168.1(3) . . . . ? C18B Fe1B C16B C15B -116.5(2) . . . . ? C13B Fe1B C16B C14B -82.6(2) . . . . ? C12B Fe1B C16B C14B -38.3(2) . . . . ? C21B Fe1B C16B C14B 81.1(3) . . . . ? C19B Fe1B C16B C14B -163.4(5) . . . . ? C17B Fe1B C16B C14B 164.8(2) . . . . ? C20B Fe1B C16B C14B 48.4(5) . . . . ? C18B Fe1B C16B C14B 123.7(2) . . . . ? C15B Fe1B C16B C14B -119.7(3) . . . . ? C13A Fe1A C17A C18A -158.3(4) . . . . ? C14A Fe1A C17A C18A 80.6(3) . . . . ? C12A Fe1A C17A C18A 43.3(5) . . . . ? C19A Fe1A C17A C18A -37.6(2) . . . . ? C20A Fe1A C17A C18A -81.3(3) . . . . ? C21A Fe1A C17A C18A -119.0(3) . . . . ? C16A Fe1A C17A C18A 165.1(2) . . . . ? C15A Fe1A C17A C18A 123.0(2) . . . . ? C13A Fe1A C17A C21A -39.3(5) . . . . ? C14A Fe1A C17A C21A -160.4(2) . . . . ? C12A Fe1A C17A C21A 162.3(3) . . . . ? C19A Fe1A C17A C21A 81.4(2) . . . . ? C20A Fe1A C17A C21A 37.7(2) . . . . ? C18A Fe1A C17A C21A 119.0(3) . . . . ? C16A Fe1A C17A C21A -75.9(3) . . . . ? C15A Fe1A C17A C21A -118.0(2) . . . . ? C13B Fe1B C17B C19B 82.4(3) . . . . ? C12B Fe1B C17B C19B 46.9(4) . . . . ? C21B Fe1B C17B C19B -81.5(3) . . . . ? C14B Fe1B C17B C19B -160.6(4) . . . . ? C20B Fe1B C17B C19B -38.0(2) . . . . ? C18B Fe1B C17B C19B -119.7(3) . . . . ? C15B Fe1B C17B C19B 124.5(3) . . . . ? C16B Fe1B C17B C19B 165.5(2) . . . . ? C13B Fe1B C17B C18B -158.0(2) . . . . ? C12B Fe1B C17B C18B 166.5(3) . . . . ? C21B Fe1B C17B C18B 38.2(2) . . . . ? C14B Fe1B C17B C18B -40.9(6) . . . . ? C19B Fe1B C17B C18B 119.7(3) . . . . ? C20B Fe1B C17B C18B 81.6(2) . . . . ? C15B Fe1B C17B C18B -115.8(2) . . . . ? C16B Fe1B C17B C18B -74.8(3) . . . . ? C21A C17A C18A C19A -0.6(4) . . . . ? Fe1A C17A C18A C19A 59.2(2) . . . . ? C21A C17A C18A Fe1A -59.8(3) . . . . ? C13A Fe1A C18A C17A 162.1(4) . . . . ? C14A Fe1A C18A C17A -118.1(2) . . . . ? C12A Fe1A C18A C17A -161.9(2) . . . . ? C19A Fe1A C18A C17A 119.4(4) . . . . ? C20A Fe1A C18A C17A 81.8(3) . . . . ? C21A Fe1A C18A C17A 37.7(2) . . . . ? C16A Fe1A C18A C17A -42.2(7) . . . . ? C15A Fe1A C18A C17A -76.9(3) . . . . ? C13A Fe1A C18A C19A 42.6(5) . . . . ? C14A Fe1A C18A C19A 122.4(2) . . . . ? C12A Fe1A C18A C19A 78.7(3) . . . . ? C20A Fe1A C18A C19A -37.6(2) . . . . ? C17A Fe1A C18A C19A -119.4(4) . . . . ? C21A Fe1A C18A C19A -81.7(3) . . . . ? C16A Fe1A C18A C19A -161.6(5) . . . . ? C15A Fe1A C18A C19A 163.6(2) . . . . ? C19B C17B C18B C21B 0.0(4) . . . . ? Fe1B C17B C18B C21B -59.2(2) . . . . ? C19B C17B C18B Fe1B 59.2(3) . . . . ? C13B Fe1B C18B C17B 49.3(4) . . . . ? C12B Fe1B C18B C17B -161.1(4) . . . . ? C21B Fe1B C18B C17B -118.6(3) . . . . ? C14B Fe1B C18B C17B 165.8(2) . . . . ? C19B Fe1B C18B C17B -37.3(2) . . . . ? C20B Fe1B C18B C17B -81.2(2) . . . . ? C15B Fe1B C18B C17B 82.4(2) . . . . ? C16B Fe1B C18B C17B 124.3(2) . . . . ? C13B Fe1B C18B C21B 168.0(3) . . . . ? C12B Fe1B C18B C21B -42.5(5) . . . . ? C14B Fe1B C18B C21B -75.6(2) . . . . ? C19B Fe1B C18B C21B 81.3(2) . . . . ? C17B Fe1B C18B C21B 118.6(3) . . . . ? C20B Fe1B C18B C21B 37.4(2) . . . . ? C15B Fe1B C18B C21B -159.0(2) . . . . ? C16B Fe1B C18B C21B -117.1(2) . . . . ? C17A C18A C19A C20A 0.3(4) . . . . ? Fe1A C18A C19A C20A 59.6(2) . . . . ? C17A C18A C19A Fe1A -59.3(2) . . . . ? C13A Fe1A C19A C20A 78.9(2) . . . . ? C14A Fe1A C19A C20A 163.7(2) . . . . ? C12A Fe1A C19A C20A 121.7(2) . . . . ? C17A Fe1A C19A C20A -81.8(2) . . . . ? C18A Fe1A C19A C20A -119.2(3) . . . . ? C21A Fe1A C19A C20A -38.2(2) . . . . ? C16A Fe1A C19A C20A 46.6(5) . . . . ? C15A Fe1A C19A C20A -165.8(4) . . . . ? C13A Fe1A C19A C18A -161.9(2) . . . . ? C14A Fe1A C19A C18A -77.1(3) . . . . ? C12A Fe1A C19A C18A -119.1(3) . . . . ? C20A Fe1A C19A C18A 119.2(3) . . . . ? C17A Fe1A C19A C18A 37.4(2) . . . . ? C21A Fe1A C19A C18A 81.0(3) . . . . ? C16A Fe1A C19A C18A 165.7(4) . . . . ? C15A Fe1A C19A C18A -46.6(6) . . . . ? C18B C17B C19B C20B 0.5(4) . . . . ? Fe1B C17B C19B C20B 59.8(2) . . . . ? C18B C17B C19B Fe1B -59.3(3) . . . . ? C13B Fe1B C19B C17B -116.0(2) . . . . ? C12B Fe1B C19B C17B -159.4(2) . . . . ? C21B Fe1B C19B C17B 81.6(3) . . . . ? C14B Fe1B C19B C17B 165.5(4) . . . . ? C20B Fe1B C19B C17B 118.8(4) . . . . ? C18B Fe1B C19B C17B 37.4(2) . . . . ? C15B Fe1B C19B C17B -75.0(3) . . . . ? C16B Fe1B C19B C17B -41.7(7) . . . . ? C13B Fe1B C19B C20B 125.2(2) . . . . ? C12B Fe1B C19B C20B 81.9(3) . . . . ? C21B Fe1B C19B C20B -37.2(2) . . . . ? C14B Fe1B C19B C20B 46.7(5) . . . . ? C17B Fe1B C19B C20B -118.8(4) . . . . ? C18B Fe1B C19B C20B -81.4(3) . . . . ? C15B Fe1B C19B C20B 166.3(2) . . . . ? C16B Fe1B C19B C20B -160.5(5) . . . . ? C18A C19A C20A C21A 0.2(4) . . . . ? Fe1A C19A C20A C21A 59.8(2) . . . . ? C18A C19A C20A Fe1A -59.7(2) . . . . ? C13A Fe1A C20A C19A -118.3(2) . . . . ? C14A Fe1A C20A C19A -45.0(5) . . . . ? C12A Fe1A C20A C19A -76.4(2) . . . . ? C17A Fe1A C20A C19A 81.2(2) . . . . ? C18A Fe1A C20A C19A 37.7(2) . . . . ? C21A Fe1A C20A C19A 118.6(3) . . . . ? C16A Fe1A C20A C19A -160.0(2) . . . . ? C15A Fe1A C20A C19A 168.5(3) . . . . ? C13A Fe1A C20A C21A 123.1(2) . . . . ? C14A Fe1A C20A C21A -163.6(4) . . . . ? C12A Fe1A C20A C21A 165.0(2) . . . . ? C19A Fe1A C20A C21A -118.6(3) . . . . ? C17A Fe1A C20A C21A -37.4(2) . . . . ? C18A Fe1A C20A C21A -80.9(2) . . . . ? C16A Fe1A C20A C21A 81.4(2) . . . . ? C15A Fe1A C20A C21A 49.9(4) . . . . ? C17B C19B C20B C21B -0.8(4) . . . . ? Fe1B C19B C20B C21B 59.1(2) . . . . ? C17B C19B C20B Fe1B -59.9(2) . . . . ? C13B Fe1B C20B C21B 165.75(19) . . . . ? C12B Fe1B C20B C21B 124.0(2) . . . . ? C14B Fe1B C20B C21B 80.7(2) . . . . ? C19B Fe1B C20B C21B -119.5(3) . . . . ? C17B Fe1B C20B C21B -81.8(2) . . . . ? C18B Fe1B C20B C21B -38.0(2) . . . . ? C15B Fe1B C20B C21B -161.1(4) . . . . ? C16B Fe1B C20B C21B 46.1(4) . . . . ? C13B Fe1B C20B C19B -74.7(3) . . . . ? C12B Fe1B C20B C19B -116.5(2) . . . . ? C21B Fe1B C20B C19B 119.5(3) . . . . ? C14B Fe1B C20B C19B -159.8(2) . . . . ? C17B Fe1B C20B C19B 37.7(2) . . . . ? C18B Fe1B C20B C19B 81.5(2) . . . . ? C15B Fe1B C20B C19B -41.6(6) . . . . ? C16B Fe1B C20B C19B 165.6(3) . . . . ? C18A C17A C21A C20A 0.7(4) . . . . ? Fe1A C17A C21A C20A -59.0(2) . . . . ? C18A C17A C21A Fe1A 59.7(3) . . . . ? C19A C20A C21A C17A -0.6(4) . . . . ? Fe1A C20A C21A C17A 59.2(3) . . . . ? C19A C20A C21A Fe1A -59.8(3) . . . . ? C13A Fe1A C21A C17A 165.5(2) . . . . ? C14A Fe1A C21A C17A 46.9(5) . . . . ? C12A Fe1A C21A C17A -159.6(4) . . . . ? C19A Fe1A C21A C17A -81.5(2) . . . . ? C20A Fe1A C21A C17A -119.4(3) . . . . ? C18A Fe1A C21A C17A -37.6(2) . . . . ? C16A Fe1A C21A C17A 123.4(2) . . . . ? C15A Fe1A C21A C17A 81.2(3) . . . . ? C13A Fe1A C21A C20A -75.1(2) . . . . ? C14A Fe1A C21A C20A 166.4(3) . . . . ? C12A Fe1A C21A C20A -40.2(5) . . . . ? C19A Fe1A C21A C20A 37.9(2) . . . . ? C17A Fe1A C21A C20A 119.4(3) . . . . ? C18A Fe1A C21A C20A 81.8(2) . . . . ? C16A Fe1A C21A C20A -117.2(2) . . . . ? C15A Fe1A C21A C20A -159.3(2) . . . . ? C19B C20B C21B C18B 0.8(4) . . . . ? Fe1B C20B C21B C18B 59.9(2) . . . . ? C19B C20B C21B Fe1B -59.0(2) . . . . ? C17B C18B C21B C20B -0.5(4) . . . . ? Fe1B C18B C21B C20B -60.0(3) . . . . ? C17B C18B C21B Fe1B 59.5(3) . . . . ? C13B Fe1B C21B C20B -43.0(6) . . . . ? C12B Fe1B C21B C20B -75.2(3) . . . . ? C14B Fe1B C21B C20B -117.2(2) . . . . ? C19B Fe1B C21B C20B 37.7(2) . . . . ? C17B Fe1B C21B C20B 81.3(2) . . . . ? C18B Fe1B C21B C20B 119.1(3) . . . . ? C15B Fe1B C21B C20B 167.0(3) . . . . ? C16B Fe1B C21B C20B -159.7(2) . . . . ? C13B Fe1B C21B C18B -162.2(4) . . . . ? C12B Fe1B C21B C18B 165.7(2) . . . . ? C14B Fe1B C21B C18B 123.7(2) . . . . ? C19B Fe1B C21B C18B -81.5(2) . . . . ? C17B Fe1B C21B C18B -37.9(2) . . . . ? C20B Fe1B C21B C18B -119.1(3) . . . . ? C15B Fe1B C21B C18B 47.9(4) . . . . ? C16B Fe1B C21B C18B 81.2(2) . . . . ? C6 C1 C2 C3 -0.4(5) . . . . ? C1 C2 C3 C4 0.9(5) . . . . ? C1 C2 C3 C7 -179.1(3) . . . . ? C2 C3 C4 C5 -1.3(5) . . . . ? C7 C3 C4 C5 178.7(3) . . . . ? C3 C4 C5 C6 1.1(5) . . . . ? C2 C1 C6 C5 0.3(5) . . . . ? C2 C1 C6 C11 178.1(3) . . . . ? C4 C5 C6 C1 -0.6(5) . . . . ? C4 C5 C6 C11 -178.6(3) . . . . ? C4 C3 C7 C9 -126.6(4) . . . . ? C2 C3 C7 C9 53.4(5) . . . . ? C4 C3 C7 C8 113.6(4) . . . . ? C2 C3 C7 C8 -66.4(4) . . . . ? C4 C3 C7 C10 -6.6(5) . . . . ? C2 C3 C7 C10 173.4(3) . . . . ? C1 C6 C11 O1 -147.1(4) . . . . ? C5 C6 C11 O1 30.8(5) . . . . ? C1 C6 C11 C12 36.2(5) . . . . ? C5 C6 C11 C12 -145.9(3) . . . . ? O1 C11 C12 C14 -169.1(3) . . . . ? C6 C11 C12 C14 7.6(5) . . . . ? O1 C11 C12 C13 11.2(5) . . . . ? C6 C11 C12 C13 -172.0(3) . . . . ? O1 C11 C12 Fe1 98.9(4) . . . . ? C6 C11 C12 Fe1 -84.4(4) . . . . ? C18 Fe1 C12 C14 162.1(3) . . . . ? C22 Fe1 C12 C14 -164.2(2) . . . . ? C13 Fe1 C12 C14 118.1(3) . . . . ? C21 Fe1 C12 C14 -121.7(2) . . . . ? C20 Fe1 C12 C14 -79.9(2) . . . . ? C16 Fe1 C12 C14 37.6(2) . . . . ? C17 Fe1 C12 C14 -45.8(5) . . . . ? C15 Fe1 C12 C14 81.1(2) . . . . ? C14 Fe1 C12 C13 -118.1(3) . . . . ? C18 Fe1 C12 C13 44.0(5) . . . . ? C22 Fe1 C12 C13 77.7(2) . . . . ? C21 Fe1 C12 C13 120.2(2) . . . . ? C20 Fe1 C12 C13 162.0(2) . . . . ? C16 Fe1 C12 C13 -80.5(2) . . . . ? C17 Fe1 C12 C13 -163.9(4) . . . . ? C15 Fe1 C12 C13 -37.0(2) . . . . ? C14 Fe1 C12 C11 124.8(4) . . . . ? C18 Fe1 C12 C11 -73.0(5) . . . . ? C22 Fe1 C12 C11 -39.3(4) . . . . ? C13 Fe1 C12 C11 -117.1(4) . . . . ? C21 Fe1 C12 C11 3.2(4) . . . . ? C20 Fe1 C12 C11 44.9(4) . . . . ? C16 Fe1 C12 C11 162.4(4) . . . . ? C17 Fe1 C12 C11 79.0(6) . . . . ? C15 Fe1 C12 C11 -154.1(4) . . . . ? C14 C12 C13 C15 0.3(4) . . . . ? C11 C12 C13 C15 -180.0(3) . . . . ? Fe1 C12 C13 C15 59.9(2) . . . . ? C14 C12 C13 Fe1 -59.6(2) . . . . ? C11 C12 C13 Fe1 120.2(3) . . . . ? C14 Fe1 C13 C15 -81.3(2) . . . . ? C12 Fe1 C13 C15 -119.6(3) . . . . ? C18 Fe1 C13 C15 78.0(3) . . . . ? C22 Fe1 C13 C15 119.4(2) . . . . ? C21 Fe1 C13 C15 160.8(2) . . . . ? C20 Fe1 C13 C15 -168.9(4) . . . . ? C16 Fe1 C13 C15 -37.3(2) . . . . ? C17 Fe1 C13 C15 46.4(5) . . . . ? C14 Fe1 C13 C12 38.3(2) . . . . ? C18 Fe1 C13 C12 -162.4(2) . . . . ? C22 Fe1 C13 C12 -121.0(2) . . . . ? C21 Fe1 C13 C12 -79.6(2) . . . . ? C20 Fe1 C13 C12 -49.3(5) . . . . ? C16 Fe1 C13 C12 82.3(2) . . . . ? C17 Fe1 C13 C12 165.9(4) . . . . ? C15 Fe1 C13 C12 119.6(3) . . . . ? C13 C12 C14 C16 -0.3(4) . . . . ? C11 C12 C14 C16 180.0(3) . . . . ? Fe1 C12 C14 C16 -60.0(2) . . . . ? C13 C12 C14 Fe1 59.6(2) . . . . ? C11 C12 C14 Fe1 -120.1(4) . . . . ? C18 Fe1 C14 C12 -161.6(4) . . . . ? C22 Fe1 C14 C12 41.8(5) . . . . ? C13 Fe1 C14 C12 -38.78(19) . . . . ? C21 Fe1 C14 C12 78.1(3) . . . . ? C20 Fe1 C14 C12 120.3(2) . . . . ? C16 Fe1 C14 C12 -119.5(3) . . . . ? C17 Fe1 C14 C12 162.9(2) . . . . ? C15 Fe1 C14 C12 -82.1(2) . . . . ? C12 Fe1 C14 C16 119.5(3) . . . . ? C18 Fe1 C14 C16 -42.1(5) . . . . ? C22 Fe1 C14 C16 161.3(4) . . . . ? C13 Fe1 C14 C16 80.7(2) . . . . ? C21 Fe1 C14 C16 -162.4(2) . . . . ? C20 Fe1 C14 C16 -120.2(2) . . . . ? C17 Fe1 C14 C16 -77.6(3) . . . . ? C15 Fe1 C14 C16 37.4(2) . . . . ? C12 C13 C15 C16 -0.1(4) . . . . ? Fe1 C13 C15 C16 58.8(2) . . . . ? C12 C13 C15 Fe1 -59.0(2) . . . . ? C14 Fe1 C15 C13 82.2(2) . . . . ? C12 Fe1 C15 C13 38.1(2) . . . . ? C18 Fe1 C15 C13 -119.5(2) . . . . ? C22 Fe1 C15 C13 -78.3(2) . . . . ? C21 Fe1 C15 C13 -48.3(5) . . . . ? C20 Fe1 C15 C13 169.6(3) . . . . ? C16 Fe1 C15 C13 119.9(3) . . . . ? C17 Fe1 C15 C13 -160.6(2) . . . . ? C14 Fe1 C15 C16 -37.7(2) . . . . ? C12 Fe1 C15 C16 -81.8(2) . . . . ? C18 Fe1 C15 C16 120.6(2) . . . . ? C22 Fe1 C15 C16 161.8(2) . . . . ? C13 Fe1 C15 C16 -119.9(3) . . . . ? C21 Fe1 C15 C16 -168.2(3) . . . . ? C20 Fe1 C15 C16 49.7(5) . . . . ? C17 Fe1 C15 C16 79.5(3) . . . . ? C13 C15 C16 C14 -0.1(4) . . . . ? Fe1 C15 C16 C14 58.5(2) . . . . ? C13 C15 C16 Fe1 -58.6(2) . . . . ? C12 C14 C16 C15 0.3(4) . . . . ? Fe1 C14 C16 C15 -59.3(2) . . . . ? C12 C14 C16 Fe1 59.5(2) . . . . ? C14 Fe1 C16 C15 119.5(3) . . . . ? C12 Fe1 C16 C15 81.8(2) . . . . ? C18 Fe1 C16 C15 -77.1(3) . . . . ? C22 Fe1 C16 C15 -43.8(5) . . . . ? C13 Fe1 C16 C15 37.1(2) . . . . ? C21 Fe1 C16 C15 167.1(4) . . . . ? C20 Fe1 C16 C15 -160.6(2) . . . . ? C17 Fe1 C16 C15 -119.0(2) . . . . ? C12 Fe1 C16 C14 -37.7(2) . . . . ? C18 Fe1 C16 C14 163.5(2) . . . . ? C22 Fe1 C16 C14 -163.3(4) . . . . ? C13 Fe1 C16 C14 -82.4(2) . . . . ? C21 Fe1 C16 C14 47.6(6) . . . . ? C20 Fe1 C16 C14 79.9(3) . . . . ? C17 Fe1 C16 C14 121.5(2) . . . . ? C15 Fe1 C16 C14 -119.5(3) . . . . ? C14 Fe1 C17 C18 161.2(2) . . . . ? C12 Fe1 C17 C18 -164.4(4) . . . . ? C22 Fe1 C17 C18 -37.3(2) . . . . ? C13 Fe1 C17 C18 43.7(5) . . . . ? C21 Fe1 C17 C18 -81.3(2) . . . . ? C20 Fe1 C17 C18 -118.8(3) . . . . ? C16 Fe1 C17 C18 119.1(2) . . . . ? C15 Fe1 C17 C18 77.2(3) . . . . ? C14 Fe1 C17 C20 -80.0(3) . . . . ? C12 Fe1 C17 C20 -45.6(5) . . . . ? C18 Fe1 C17 C20 118.8(3) . . . . ? C22 Fe1 C17 C20 81.5(2) . . . . ? C13 Fe1 C17 C20 162.6(4) . . . . ? C21 Fe1 C17 C20 37.5(2) . . . . ? C16 Fe1 C17 C20 -122.0(2) . . . . ? C15 Fe1 C17 C20 -164.0(2) . . . . ? C20 C17 C18 C22 0.4(4) . . . . ? Fe1 C17 C18 C22 59.6(3) . . . . ? C20 C17 C18 Fe1 -59.3(2) . . . . ? C14 Fe1 C18 C22 -167.8(4) . . . . ? C12 Fe1 C18 C22 46.1(5) . . . . ? C13 Fe1 C18 C22 78.7(3) . . . . ? C21 Fe1 C18 C22 -38.1(2) . . . . ? C20 Fe1 C18 C22 -81.7(2) . . . . ? C16 Fe1 C18 C22 161.0(2) . . . . ? C17 Fe1 C18 C22 -119.6(3) . . . . ? C15 Fe1 C18 C22 119.8(2) . . . . ? C14 Fe1 C18 C17 -48.2(5) . . . . ? C12 Fe1 C18 C17 165.8(3) . . . . ? C22 Fe1 C18 C17 119.6(3) . . . . ? C13 Fe1 C18 C17 -161.7(2) . . . . ? C21 Fe1 C18 C17 81.6(2) . . . . ? C20 Fe1 C18 C17 37.9(2) . . . . ? C16 Fe1 C18 C17 -79.3(3) . . . . ? C15 Fe1 C18 C17 -120.5(2) . . . . ? C18 C17 C20 C21 -0.4(4) . . . . ? Fe1 C17 C20 C21 -59.3(2) . . . . ? C18 C17 C20 Fe1 59.0(2) . . . . ? C14 Fe1 C20 C21 -120.9(2) . . . . ? C12 Fe1 C20 C21 -77.9(3) . . . . ? C18 Fe1 C20 C21 81.4(2) . . . . ? C22 Fe1 C20 C21 37.8(2) . . . . ? C13 Fe1 C20 C21 -40.6(5) . . . . ? C16 Fe1 C20 C21 -163.8(2) . . . . ? C17 Fe1 C20 C21 119.2(3) . . . . ? C15 Fe1 C20 C21 159.6(3) . . . . ? C14 Fe1 C20 C17 119.9(2) . . . . ? C12 Fe1 C20 C17 162.9(2) . . . . ? C18 Fe1 C20 C17 -37.8(2) . . . . ? C22 Fe1 C20 C17 -81.4(2) . . . . ? C13 Fe1 C20 C17 -159.8(4) . . . . ? C21 Fe1 C20 C17 -119.2(3) . . . . ? C16 Fe1 C20 C17 77.0(3) . . . . ? C15 Fe1 C20 C17 40.4(5) . . . . ? C17 C20 C21 C22 0.2(4) . . . . ? Fe1 C20 C21 C22 -59.4(2) . . . . ? C17 C20 C21 Fe1 59.6(2) . . . . ? C14 Fe1 C21 C20 79.0(3) . . . . ? C12 Fe1 C21 C20 121.4(2) . . . . ? C18 Fe1 C21 C20 -81.4(2) . . . . ? C22 Fe1 C21 C20 -119.2(3) . . . . ? C13 Fe1 C21 C20 164.73(19) . . . . ? C16 Fe1 C21 C20 43.2(5) . . . . ? C17 Fe1 C21 C20 -37.7(2) . . . . ? C15 Fe1 C21 C20 -160.0(3) . . . . ? C14 Fe1 C21 C22 -161.8(2) . . . . ? C12 Fe1 C21 C22 -119.4(2) . . . . ? C18 Fe1 C21 C22 37.7(2) . . . . ? C13 Fe1 C21 C22 -76.1(3) . . . . ? C20 Fe1 C21 C22 119.2(3) . . . . ? C16 Fe1 C21 C22 162.4(4) . . . . ? C17 Fe1 C21 C22 81.5(3) . . . . ? C15 Fe1 C21 C22 -40.8(5) . . . . ? C17 C18 C22 C21 -0.2(4) . . . . ? Fe1 C18 C22 C21 59.8(2) . . . . ? C17 C18 C22 Fe1 -60.0(3) . . . . ? C20 C21 C22 C18 0.0(4) . . . . ? Fe1 C21 C22 C18 -59.8(2) . . . . ? C20 C21 C22 Fe1 59.8(2) . . . . ? C14 Fe1 C22 C18 167.3(4) . . . . ? C12 Fe1 C22 C18 -161.5(2) . . . . ? C13 Fe1 C22 C18 -119.0(2) . . . . ? C21 Fe1 C22 C18 118.7(4) . . . . ? C20 Fe1 C22 C18 81.2(2) . . . . ? C16 Fe1 C22 C18 -45.9(5) . . . . ? C17 Fe1 C22 C18 37.4(2) . . . . ? C15 Fe1 C22 C18 -77.7(3) . . . . ? C14 Fe1 C22 C21 48.6(6) . . . . ? C12 Fe1 C22 C21 79.8(3) . . . . ? C18 Fe1 C22 C21 -118.7(4) . . . . ? C13 Fe1 C22 C21 122.3(2) . . . . ? C20 Fe1 C22 C21 -37.5(2) . . . . ? C16 Fe1 C22 C21 -164.6(4) . . . . ? C17 Fe1 C22 C21 -81.3(3) . . . . ? C15 Fe1 C22 C21 163.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.502 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.093 #===END