Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Henderson, Kenneth W.' 'Kennedy, Alan R.' 'Mulvey, R.E.' 'O'Hara, Charles T.' 'Rowlings, Rene B.' _publ_contact_author_name 'Prof R E Mulvey' _publ_contact_author_address ; Department of Pure and Applied Chemistry University of Strathclyde 295 Cathedral Street Glasgow G1 1XL UNITED KINGDOM ; _publ_contact_author_email R.E.MULVEY@STRATH.AC.UK _publ_requested_journal 'Chem. Commun.' _publ_contact_author_name 'Alan Kennedy' _publ_contact_author_address ; Dept of P & A Chemistry University of Strathclyde Glasgow G1 1XL ; _publ_contact_letter ; Dear Sir, This file contains the supplementary x-ray data for the paper entitled Trimagnesium-bridged trinuclear ferrocenophanes cocomplexed with solvated mononuclear alkali metal amide molecules which has been recently sent to you by Henderson, Kennedy, Mulvey, O'Hara & Rowlings. If there are any problems with the cif or its transmission then please contact me. Yours Alan Kennedy ; #--------------------------------------------------------------------------- #-------------------------COMPOUND 1----------------------------------------- #--------------------------------------------------------------------------- data_g20ab _database_code_CSD 165404 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H98 Fe3 Mg3 N4 Na2' _chemical_formula_weight 1233.94 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' 'Mg' 'Mg' 0.0486 0.0363 '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' 'N' 'N' 0.0061 0.0033 '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 P2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 16.6871(3) _cell_length_b 10.3932(2) _cell_length_c 18.5237(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.3920(10) _cell_angle_gamma 90.00 _cell_volume 3137.76(11) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 49349 _cell_measurement_theta_min 1.85 _cell_measurement_theta_max 29.13 _exptl_crystal_description tablet _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.306 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1316 _exptl_absorpt_coefficient_mu 0.77 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements (Sortav Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Nonius Kappa CCD' _diffrn_measurement_method 'phi and omega scans to fill Ewald sphere' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 41572 _diffrn_reflns_av_R_equivalents 0.0639 _diffrn_reflns_av_sigmaI/netI 0.0371 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 26.00 _reflns_number_total 6166 _reflns_number_gt 4553 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DENZO & COLLECT' _computing_cell_refinement 'DENZO & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'zortep' _refine_special_details ; The 2 amine H atoms of the 2 TMPH ligands were not observed in the difference syntheses and were not placed in calculated positions due to uncertainties as to the appropriate model. The Fc group of Fe2 is disordered about a symmetry operation (2). 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 w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+5.5948P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6166 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0620 _refine_ls_wR_factor_ref 0.1705 _refine_ls_wR_factor_gt 0.1515 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.50461(3) 0.74735(6) 0.10340(3) 0.0485(2) Uani 1 d . . . Fe2 Fe 0.49149(17) 0.28364(8) 0.23357(10) 0.0430(5) Uani 0.50 d P . . Mg1 Mg 0.5000 0.56184(15) 0.2500 0.0435(4) Uani 1 d S . . Mg2 Mg 0.33550(7) 0.59070(11) 0.19114(7) 0.0402(3) Uani 1 d . . . Na1 Na 0.23293(11) 0.73071(16) 0.05629(10) 0.0601(4) Uani 1 d . . . N1 N 0.20858(19) 0.5925(3) 0.15668(18) 0.0494(8) Uani 1 d . . . N2 N 0.1984(2) 0.8818(4) -0.0462(3) 0.0741(12) Uani 1 d . . . C1 C 0.3842(2) 0.6972(4) 0.1084(2) 0.0470(9) Uani 1 d . . . C2 C 0.4078(2) 0.6470(5) 0.0432(2) 0.0585(11) Uani 1 d . . . H2 H 0.4076 0.5584 0.0306 0.070 Uiso 1 calc R . . C3 C 0.4315(3) 0.7481(6) 0.0004(2) 0.0699(15) Uani 1 d . . . H3 H 0.4497 0.7386 -0.0445 0.084 Uiso 1 calc R . . C4 C 0.4232(3) 0.8648(5) 0.0366(2) 0.0646(13) Uani 1 d . . . H4 H 0.4345 0.9484 0.0205 0.078 Uiso 1 calc R . . C5 C 0.3950(2) 0.8347(4) 0.1018(2) 0.0499(10) Uani 1 d . . . H5 H 0.3845 0.8965 0.1364 0.060 Uiso 1 calc R . . C6 C 0.4137(2) 0.6746(4) 0.3016(2) 0.0418(8) Uani 1 d . . . C7 C 0.4131(2) 0.8138(4) 0.3068(2) 0.0458(9) Uani 1 d . . . H7 H 0.4259 0.8712 0.2710 0.055 Uiso 1 calc R . . C8 C 0.3904(3) 0.8519(5) 0.3739(2) 0.0665(14) Uani 1 d . . . H8 H 0.3849 0.9379 0.3896 0.080 Uiso 1 calc R . . C9 C 0.3777(3) 0.7403(6) 0.4125(2) 0.0729(16) Uani 1 d . . . H9 H 0.3620 0.7372 0.4588 0.087 Uiso 1 calc R . . C10 C 0.3925(2) 0.6333(5) 0.3702(2) 0.0578(11) Uani 1 d . . . H10 H 0.3892 0.5461 0.3846 0.069 Uiso 1 calc R . . C11 C 0.6041(5) 0.4073(7) 0.3095(5) 0.0316(17) Uiso 0.50 d P . 1 C12 C 0.6260(4) 0.3110(7) 0.2614(4) 0.0311(15) Uiso 0.50 d P . 1 H12 H 0.6456 0.3288 0.2180 0.037 Uiso 0.50 calc PR . 1 C13 C 0.6140(5) 0.1838(8) 0.2883(5) 0.0426(17) Uiso 0.50 d P . 1 H13 H 0.6235 0.1046 0.2659 0.051 Uiso 0.50 calc PR . 1 C14 C 0.5853(5) 0.1994(8) 0.3542(5) 0.0439(17) Uiso 0.50 d P . 1 H14 H 0.5720 0.1321 0.3843 0.053 Uiso 0.50 calc PR . 1 C15 C 0.5799(5) 0.3345(8) 0.3677(5) 0.0414(18) Uiso 0.50 d P . 1 H15 H 0.5628 0.3709 0.4090 0.050 Uiso 0.50 calc PR . 1 C11A C 0.4114(5) 0.3999(7) 0.2165(5) 0.0348(19) Uiso 0.50 d P . 2 C12A C 0.4354(5) 0.3114(8) 0.1636(5) 0.0416(18) Uiso 0.50 d P . 2 H12A H 0.4534 0.3371 0.1204 0.050 Uiso 0.50 calc PR . 2 C13A C 0.4284(5) 0.1827(9) 0.1853(5) 0.052(2) Uiso 0.50 d P . 2 H13A H 0.4405 0.1082 0.1599 0.063 Uiso 0.50 calc PR . 2 C14A C 0.3997(5) 0.1848(8) 0.2521(5) 0.051(2) Uiso 0.50 d P . 2 H14A H 0.3889 0.1115 0.2791 0.061 Uiso 0.50 calc PR . 2 C15A C 0.3897(4) 0.3178(7) 0.2722(5) 0.0377(16) Uiso 0.50 d P . 2 H15A H 0.3718 0.3462 0.3149 0.045 Uiso 0.50 calc PR . 2 C16 C 0.1676(3) 0.4765(5) 0.1192(2) 0.0624(12) Uani 1 d . . . C17 C 0.0799(3) 0.5056(6) 0.0770(3) 0.0796(16) Uani 1 d . . . H17A H 0.0528 0.4241 0.0577 0.095 Uiso 1 calc R . . H17B H 0.0823 0.5614 0.0341 0.095 Uiso 1 calc R . . C18 C 0.0281(3) 0.5724(6) 0.1251(3) 0.0907(19) Uani 1 d . . . H18A H -0.0269 0.5937 0.0951 0.109 Uiso 1 calc R . . H18B H 0.0209 0.5146 0.1658 0.109 Uiso 1 calc R . . C19 C 0.0719(3) 0.6940(6) 0.1565(3) 0.0733(14) Uani 1 d . . . H19A H 0.0403 0.7362 0.1893 0.088 Uiso 1 calc R . . H19B H 0.0743 0.7541 0.1155 0.088 Uiso 1 calc R . . C20 C 0.1603(2) 0.6671(4) 0.2006(2) 0.0568(11) Uani 1 d . . . C21 C 0.1660(4) 0.3604(5) 0.1708(3) 0.0844(17) Uani 1 d . . . H21A H 0.2211 0.3460 0.2010 0.127 Uiso 1 calc R . . H21B H 0.1479 0.2835 0.1411 0.127 Uiso 1 calc R . . H21C H 0.1278 0.3779 0.2032 0.127 Uiso 1 calc R . . C22 C 0.2162(3) 0.4325(4) 0.0616(3) 0.0662(13) Uani 1 d . . . H22A H 0.2180 0.5026 0.0266 0.099 Uiso 1 calc R . . H22B H 0.1893 0.3575 0.0349 0.099 Uiso 1 calc R . . H22C H 0.2722 0.4096 0.0867 0.099 Uiso 1 calc R . . C23 C 0.1574(3) 0.6091(5) 0.2762(3) 0.0712(14) Uani 1 d . . . H23A H 0.1223 0.5325 0.2692 0.107 Uiso 1 calc R . . H23B H 0.1350 0.6726 0.3057 0.107 Uiso 1 calc R . . H23C H 0.2129 0.5851 0.3021 0.107 Uiso 1 calc R . . C24 C 0.2035(2) 0.7966(4) 0.2179(3) 0.0568(11) Uani 1 d . . . H24A H 0.2579 0.7831 0.2496 0.085 Uiso 1 calc R . . H24B H 0.1709 0.8521 0.2434 0.085 Uiso 1 calc R . . H24C H 0.2094 0.8378 0.1717 0.085 Uiso 1 calc R . . C25 C 0.1797(5) 0.8103(8) -0.1290(5) 0.0426(19) Uiso 0.50 d P A 1 C26 C 0.0846(5) 0.7881(8) -0.1513(5) 0.0504(19) Uiso 0.50 d P A 1 H26A H 0.0711 0.7559 -0.2028 0.060 Uiso 0.50 calc PR A 1 H26B H 0.0701 0.7194 -0.1194 0.060 Uiso 0.50 calc PR A 1 C27 C 0.0323(6) 0.9000(10) -0.1466(6) 0.071(3) Uiso 0.50 d P A 1 H27A H -0.0259 0.8728 -0.1569 0.086 Uiso 0.50 calc PR A 1 H27B H 0.0390 0.9641 -0.1844 0.086 Uiso 0.50 calc PR A 1 C28 C 0.0550(5) 0.9609(8) -0.0702(5) 0.055(2) Uiso 0.50 d P A 1 H28A H 0.0219 1.0399 -0.0698 0.066 Uiso 0.50 calc PR A 1 H28B H 0.0406 0.9005 -0.0336 0.066 Uiso 0.50 calc PR A 1 C29 C 0.1437(5) 0.9945(7) -0.0473(4) 0.0376(16) Uiso 0.50 d P A 1 C30 C 0.2156(7) 0.6814(11) -0.1141(6) 0.064(3) Uiso 0.50 d P A 1 H30A H 0.2089 0.6335 -0.1606 0.096 Uiso 0.50 calc PR A 1 H30B H 0.1877 0.6355 -0.0803 0.096 Uiso 0.50 calc PR A 1 H30C H 0.2741 0.6892 -0.0915 0.096 Uiso 0.50 calc PR A 1 C31 C 0.2074(6) 0.8824(9) -0.1895(5) 0.063(2) Uiso 0.50 d P A 1 H31A H 0.2604 0.9235 -0.1695 0.094 Uiso 0.50 calc PR A 1 H31B H 0.1667 0.9484 -0.2095 0.094 Uiso 0.50 calc PR A 1 H31C H 0.2131 0.8224 -0.2288 0.094 Uiso 0.50 calc PR A 1 C32 C 0.1656(5) 1.0280(8) 0.0388(5) 0.0470(18) Uiso 0.50 d P A 1 H32A H 0.1510 0.9550 0.0670 0.070 Uiso 0.50 calc PR A 1 H32B H 0.1347 1.1042 0.0480 0.070 Uiso 0.50 calc PR A 1 H32C H 0.2245 1.0452 0.0543 0.070 Uiso 0.50 calc PR A 1 C33 C 0.1802(12) 1.111(2) -0.0717(11) 0.141(8) Uiso 0.50 d P A 1 H33A H 0.2397 1.1096 -0.0524 0.211 Uiso 0.50 calc PR A 1 H33B H 0.1566 1.1870 -0.0531 0.211 Uiso 0.50 calc PR A 1 H33C H 0.1688 1.1133 -0.1258 0.211 Uiso 0.50 calc PR A 1 C25A C 0.1640(6) 0.8205(10) -0.1049(6) 0.060(3) Uiso 0.50 d P A 2 C26A C 0.1373(9) 0.9142(14) -0.1664(8) 0.115(4) Uiso 0.50 d P A 2 H26C H 0.1002 0.8700 -0.2079 0.138 Uiso 0.50 calc PR A 2 H26D H 0.1860 0.9434 -0.1844 0.138 Uiso 0.50 calc PR A 2 C27A C 0.0925(8) 1.0337(12) -0.1437(7) 0.093(3) Uiso 0.50 d P A 2 H27C H 0.0723 1.0883 -0.1876 0.111 Uiso 0.50 calc PR A 2 H27D H 0.0445 1.0053 -0.1243 0.111 Uiso 0.50 calc PR A 2 C28A C 0.1475(7) 1.1087(10) -0.0873(5) 0.057(2) Uiso 0.50 d P A 2 H28C H 0.1206 1.1889 -0.0761 0.068 Uiso 0.50 calc PR A 2 H28D H 0.1984 1.1312 -0.1038 0.068 Uiso 0.50 calc PR A 2 C29A C 0.1686(6) 1.0115(10) -0.0124(7) 0.063(2) Uiso 0.50 d P A 2 C30A C 0.0945(9) 0.7381(13) -0.0938(8) 0.108(4) Uiso 0.50 d P A 2 H30D H 0.1131 0.6817 -0.0511 0.162 Uiso 0.50 calc PR A 2 H30E H 0.0750 0.6857 -0.1380 0.162 Uiso 0.50 calc PR A 2 H30F H 0.0497 0.7928 -0.0850 0.162 Uiso 0.50 calc PR A 2 C31A C 0.2342(8) 0.7263(13) -0.1198(8) 0.085(4) Uiso 0.50 d P A 2 H31D H 0.2833 0.7764 -0.1221 0.127 Uiso 0.50 calc PR A 2 H31E H 0.2149 0.6813 -0.1668 0.127 Uiso 0.50 calc PR A 2 H31F H 0.2475 0.6634 -0.0796 0.127 Uiso 0.50 calc PR A 2 C32A C 0.2424(10) 1.0750(16) 0.0428(9) 0.127(5) Uiso 0.50 d P A 2 H32D H 0.2262 1.1604 0.0570 0.190 Uiso 0.50 calc PR A 2 H32E H 0.2892 1.0832 0.0189 0.190 Uiso 0.50 calc PR A 2 H32F H 0.2579 1.0211 0.0870 0.190 Uiso 0.50 calc PR A 2 C33A C 0.1102(11) 0.9923(19) 0.0312(10) 0.146(6) Uiso 0.50 d P A 2 H33D H 0.1374 0.9574 0.0794 0.219 Uiso 0.50 calc PR A 2 H33E H 0.0683 0.9317 0.0063 0.219 Uiso 0.50 calc PR A 2 H33F H 0.0843 1.0746 0.0382 0.219 Uiso 0.50 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 Fe1 0.0470(3) 0.0652(4) 0.0327(3) 0.0007(3) 0.0067(2) -0.0244(3) Fe2 0.0366(11) 0.0215(4) 0.0726(17) 0.0016(5) 0.0158(12) 0.0032(5) Mg1 0.0441(9) 0.0247(8) 0.0679(12) 0.000 0.0259(9) 0.000 Mg2 0.0438(7) 0.0309(6) 0.0510(7) -0.0085(5) 0.0219(5) -0.0093(5) Na1 0.0621(10) 0.0554(10) 0.0629(10) -0.0067(8) 0.0139(8) -0.0023(8) N1 0.0426(17) 0.0514(19) 0.057(2) -0.0201(16) 0.0180(15) -0.0177(15) N2 0.066(2) 0.043(2) 0.115(4) 0.000(2) 0.026(2) 0.0061(18) C1 0.046(2) 0.053(2) 0.043(2) -0.0094(18) 0.0123(17) -0.0184(17) C2 0.044(2) 0.082(3) 0.049(2) -0.023(2) 0.0093(18) -0.023(2) C3 0.045(2) 0.132(5) 0.0318(19) -0.007(3) 0.0071(17) -0.026(3) C4 0.052(2) 0.092(4) 0.043(2) 0.023(2) -0.0036(19) -0.031(2) C5 0.054(2) 0.054(2) 0.040(2) 0.0019(18) 0.0059(17) -0.0201(19) C6 0.045(2) 0.0398(19) 0.041(2) 0.0029(16) 0.0102(16) 0.0081(16) C7 0.050(2) 0.044(2) 0.0362(19) -0.0059(16) -0.0063(16) 0.0154(17) C8 0.053(2) 0.082(3) 0.053(3) -0.031(3) -0.014(2) 0.037(2) C9 0.049(2) 0.132(5) 0.038(2) -0.004(3) 0.0106(18) 0.034(3) C10 0.048(2) 0.077(3) 0.051(2) 0.017(2) 0.0181(19) 0.016(2) C16 0.062(3) 0.067(3) 0.063(3) -0.029(2) 0.024(2) -0.031(2) C17 0.058(3) 0.106(4) 0.078(3) -0.043(3) 0.021(2) -0.045(3) C18 0.048(3) 0.138(5) 0.089(4) -0.046(4) 0.021(3) -0.033(3) C19 0.038(2) 0.104(4) 0.080(3) -0.033(3) 0.018(2) -0.011(2) C20 0.043(2) 0.068(3) 0.063(3) -0.023(2) 0.0204(19) -0.016(2) C21 0.112(4) 0.068(3) 0.083(4) -0.030(3) 0.042(3) -0.053(3) C22 0.077(3) 0.059(3) 0.068(3) -0.032(2) 0.026(2) -0.026(2) C23 0.080(3) 0.078(3) 0.064(3) -0.026(3) 0.035(2) -0.026(3) C24 0.042(2) 0.063(3) 0.067(3) -0.021(2) 0.0158(19) -0.0007(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C8 2.028(4) 2_655 ? Fe1 C3 2.032(4) . ? Fe1 C4 2.036(5) . ? Fe1 C5 2.037(4) . ? Fe1 C7 2.037(3) 2_655 ? Fe1 C2 2.041(4) . ? Fe1 C9 2.048(4) 2_655 ? Fe1 C10 2.057(5) 2_655 ? Fe1 C1 2.097(4) . ? Fe1 C6 2.120(4) 2_655 ? Fe2 Fe2 0.614(3) 2_655 ? Fe2 C11A 1.779(8) . ? Fe2 C12 2.003(7) 2_655 ? Fe2 C13 2.008(8) 2_655 ? Fe2 C14 2.039(8) 2_655 ? Fe2 C15A 2.040(8) 2_655 ? Fe2 C12A 2.050(9) 2_655 ? Fe2 C14A 2.053(9) 2_655 ? Fe2 C15 2.063(9) 2_655 ? Fe2 C13A 2.071(9) 2_655 ? Fe2 C11 2.071(8) 2_655 ? Fe2 C11A 2.073(8) 2_655 ? Mg1 C6 2.226(4) . ? Mg1 C6 2.226(4) 2_655 ? Mg1 C11A 2.238(8) 2_655 ? Mg1 C11A 2.238(8) . ? Mg1 C11 2.447(8) 2_655 ? Mg1 C11 2.448(8) . ? Mg1 Mg2 2.7440(12) 2_655 ? Mg1 Mg2 2.7440(12) . ? Mg1 Fe2 2.9076(18) 2_655 ? Mg2 N1 2.077(3) . ? Mg2 C11 2.157(7) 2_655 ? Mg2 C1 2.183(4) . ? Mg2 C11A 2.346(8) . ? Mg2 C6 2.347(4) . ? Mg2 Na1 3.074(2) . ? Na1 N2 2.435(5) . ? Na1 N1 2.451(4) . ? Na1 C1 2.526(4) . ? Na1 C5 2.865(4) . ? Na1 C25A 3.104(11) . ? Na1 C2 3.104(5) . ? N1 C20 1.481(5) . ? N1 C16 1.484(5) . ? N2 C25A 1.285(11) . ? N2 C29 1.483(8) . ? N2 C29A 1.610(11) . ? N2 C25 1.672(10) . ? C1 C2 1.447(5) . ? C1 C5 1.448(6) . ? C2 C3 1.422(7) . ? C2 H2 0.9500 . ? C3 C4 1.407(7) . ? C3 H3 0.9500 . ? C4 C5 1.422(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C7 1.450(5) . ? C6 C10 1.455(5) . ? C6 Fe1 2.120(4) 2_655 ? C7 C8 1.431(6) . ? C7 Fe1 2.037(3) 2_655 ? C7 H7 0.9500 . ? C8 C9 1.403(7) . ? C8 Fe1 2.028(4) 2_655 ? C8 H8 0.9500 . ? C9 C10 1.412(7) . ? C9 Fe1 2.049(4) 2_655 ? C9 H9 0.9500 . ? C10 Fe1 2.057(5) 2_655 ? C10 H10 0.9500 . ? C11 C12 1.438(10) . ? C11 C15 1.444(11) . ? C11 Fe2 2.071(8) 2_655 ? C11 Mg2 2.157(7) 2_655 ? C12 C13 1.442(11) . ? C12 Fe2 2.003(7) 2_655 ? C12 H12 0.9500 . ? C13 C14 1.413(12) . ? C13 Fe2 2.008(8) 2_655 ? C13 H13 0.9500 . ? C14 C15 1.432(11) . ? C14 Fe2 2.039(8) 2_655 ? C14 H14 0.9500 . ? C15 Fe2 2.063(9) 2_655 ? C15 H15 0.9500 . ? C11A C15A 1.445(11) . ? C11A C12A 1.462(11) . ? C11A Fe2 2.073(8) 2_655 ? C12A C13A 1.410(12) . ? C12A Fe2 2.050(9) 2_655 ? C12A H12A 0.9500 . ? C13A C14A 1.420(13) . ? C13A Fe2 2.071(9) 2_655 ? C13A H13A 0.9500 . ? C14A C15A 1.450(11) . ? C14A Fe2 2.053(9) 2_655 ? C14A H14A 0.9500 . ? C15A Fe2 2.040(8) 2_655 ? C15A H15A 0.9500 . ? C16 C17 1.534(7) . ? C16 C22 1.542(6) . ? C16 C21 1.544(7) . ? C17 C18 1.535(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.513(7) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.550(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C24 1.528(6) . ? C20 C23 1.535(6) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? 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 C30 1.469(14) . ? C25 C31 1.501(12) . ? C25 C26 1.569(11) . ? C26 C27 1.466(12) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.523(13) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.491(11) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C33 1.47(2) . ? C29 C32 1.597(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C25A C30A 1.491(17) . ? C25A C26A 1.493(17) . ? C25A C31A 1.595(16) . ? C26A C27A 1.553(18) . ? C26A H26C 0.9900 . ? C26A H26D 0.9900 . ? C27A C28A 1.460(15) . ? C27A H27C 0.9900 . ? C27A H27D 0.9900 . ? C28A C29A 1.691(15) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29A C33A 1.405(18) . ? C29A C32A 1.568(18) . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C31A H31D 0.9800 . ? C31A H31E 0.9800 . ? C31A H31F 0.9800 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 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 C8 Fe1 C3 120.67(17) 2_655 . ? C8 Fe1 C4 103.79(18) 2_655 . ? C3 Fe1 C4 40.5(2) . . ? C8 Fe1 C5 119.9(2) 2_655 . ? C3 Fe1 C5 68.17(18) . . ? C4 Fe1 C5 40.87(16) . . ? C8 Fe1 C7 41.23(16) 2_655 2_655 ? C3 Fe1 C7 158.27(19) . 2_655 ? C4 Fe1 C7 122.52(18) . 2_655 ? C5 Fe1 C7 107.87(17) . 2_655 ? C8 Fe1 C2 159.09(18) 2_655 . ? C3 Fe1 C2 40.87(18) . . ? C4 Fe1 C2 68.2(2) . . ? C5 Fe1 C2 67.46(17) . . ? C7 Fe1 C2 159.25(16) 2_655 . ? C8 Fe1 C9 40.2(2) 2_655 2_655 ? C3 Fe1 C9 105.42(17) . 2_655 ? C4 Fe1 C9 117.99(18) . 2_655 ? C5 Fe1 C9 154.1(2) . 2_655 ? C7 Fe1 C9 68.32(18) 2_655 2_655 ? C2 Fe1 C9 125.00(19) . 2_655 ? C8 Fe1 C10 67.7(2) 2_655 2_655 ? C3 Fe1 C10 121.8(2) . 2_655 ? C4 Fe1 C10 154.69(18) . 2_655 ? C5 Fe1 C10 164.05(16) . 2_655 ? C7 Fe1 C10 67.64(17) 2_655 2_655 ? C2 Fe1 C10 110.94(19) . 2_655 ? C9 Fe1 C10 40.24(19) 2_655 2_655 ? C8 Fe1 C1 156.6(2) 2_655 . ? C3 Fe1 C1 69.81(16) . . ? C4 Fe1 C1 69.84(16) . . ? C5 Fe1 C1 40.98(16) . . ? C7 Fe1 C1 122.17(15) 2_655 . ? C2 Fe1 C1 40.89(15) . . ? C9 Fe1 C1 162.7(2) 2_655 . ? C10 Fe1 C1 127.22(17) 2_655 . ? C8 Fe1 C6 69.27(15) 2_655 2_655 ? C3 Fe1 C6 158.4(2) . 2_655 ? C4 Fe1 C6 160.78(18) . 2_655 ? C5 Fe1 C6 125.92(15) . 2_655 ? C7 Fe1 C6 40.76(14) 2_655 2_655 ? C2 Fe1 C6 124.32(17) . 2_655 ? C9 Fe1 C6 68.95(16) 2_655 2_655 ? C10 Fe1 C6 40.73(15) 2_655 2_655 ? C1 Fe1 C6 109.05(15) . 2_655 ? Fe2 Fe2 C11A 110.3(5) 2_655 . ? Fe2 Fe2 C12 101.7(7) 2_655 2_655 ? C11A Fe2 C12 37.5(3) . 2_655 ? Fe2 Fe2 C13 113.5(6) 2_655 2_655 ? C11A Fe2 C13 73.9(3) . 2_655 ? C12 Fe2 C13 42.1(3) 2_655 2_655 ? Fe2 Fe2 C14 150.2(4) 2_655 2_655 ? C11A Fe2 C14 80.2(4) . 2_655 ? C12 Fe2 C14 69.1(3) 2_655 2_655 ? C13 Fe2 C14 40.9(3) 2_655 2_655 ? Fe2 Fe2 C15A 78.7(6) 2_655 2_655 ? C11A Fe2 C15A 125.0(3) . 2_655 ? C12 Fe2 C15A 161.8(2) 2_655 2_655 ? C13 Fe2 C15A 154.0(3) 2_655 2_655 ? C14 Fe2 C15A 119.0(3) 2_655 2_655 ? Fe2 Fe2 C12A 12.1(4) 2_655 2_655 ? C11A Fe2 C12A 110.1(4) . 2_655 ? C12 Fe2 C12A 109.3(3) 2_655 2_655 ? C13 Fe2 C12A 125.5(4) 2_655 2_655 ? C14 Fe2 C12A 161.4(3) 2_655 2_655 ? C15A Fe2 C12A 68.5(3) 2_655 2_655 ? Fe2 Fe2 C14A 70.4(5) 2_655 2_655 ? C11A Fe2 C14A 166.5(4) . 2_655 ? C12 Fe2 C14A 155.8(3) 2_655 2_655 ? C13 Fe2 C14A 118.7(3) 2_655 2_655 ? C14 Fe2 C14A 106.0(3) 2_655 2_655 ? C15A Fe2 C14A 41.5(3) 2_655 2_655 ? C12A Fe2 C14A 67.5(3) 2_655 2_655 ? Fe2 Fe2 C15 162.8(4) 2_655 2_655 ? C11A Fe2 C15 53.1(3) . 2_655 ? C12 Fe2 C15 68.0(3) 2_655 2_655 ? C13 Fe2 C15 68.9(3) 2_655 2_655 ? C14 Fe2 C15 40.9(3) 2_655 2_655 ? C15A Fe2 C15 106.6(3) 2_655 2_655 ? C12A Fe2 C15 157.1(3) 2_655 2_655 ? C14A Fe2 C15 124.6(4) 2_655 2_655 ? Fe2 Fe2 C13A 36.0(4) 2_655 2_655 ? C11A Fe2 C13A 144.8(4) . 2_655 ? C12 Fe2 C13A 121.6(4) 2_655 2_655 ? C13 Fe2 C13A 106.6(3) 2_655 2_655 ? C14 Fe2 C13A 124.0(4) 2_655 2_655 ? C15A Fe2 C13A 69.1(4) 2_655 2_655 ? C12A Fe2 C13A 40.0(3) 2_655 2_655 ? C14A Fe2 C13A 40.3(4) 2_655 2_655 ? C15 Fe2 C13A 161.2(4) 2_655 2_655 ? Fe2 Fe2 C11 122.4(5) 2_655 2_655 ? C11A Fe2 C11 12.2(3) . 2_655 ? C12 Fe2 C11 41.3(3) 2_655 2_655 ? C13 Fe2 C11 71.0(3) 2_655 2_655 ? C14 Fe2 C11 70.1(3) 2_655 2_655 ? C15A Fe2 C11 123.3(3) 2_655 2_655 ? C12A Fe2 C11 121.7(3) 2_655 2_655 ? C14A Fe2 C11 161.3(4) 2_655 2_655 ? C15 Fe2 C11 40.9(3) 2_655 2_655 ? C13A Fe2 C11 156.7(4) 2_655 2_655 ? Fe2 Fe2 C11A 53.6(4) 2_655 2_655 ? C11A Fe2 C11A 99.7(5) . 2_655 ? C12 Fe2 C11A 125.1(3) 2_655 2_655 ? C13 Fe2 C11A 163.4(4) 2_655 2_655 ? C14 Fe2 C11A 154.6(3) 2_655 2_655 ? C15A Fe2 C11A 41.1(3) 2_655 2_655 ? C12A Fe2 C11A 41.5(3) 2_655 2_655 ? C14A Fe2 C11A 69.5(3) 2_655 2_655 ? C15 Fe2 C11A 120.0(3) 2_655 2_655 ? C13A Fe2 C11A 69.5(3) 2_655 2_655 ? C11 Fe2 C11A 105.9(2) 2_655 2_655 ? C6 Mg1 C6 116.4(2) . 2_655 ? C6 Mg1 C11A 136.6(2) . 2_655 ? C6 Mg1 C11A 93.8(2) 2_655 2_655 ? C6 Mg1 C11A 93.8(2) . . ? C6 Mg1 C11A 136.6(2) 2_655 . ? C11A Mg1 C11A 82.5(4) 2_655 . ? C6 Mg1 C11 94.41(19) . 2_655 ? C6 Mg1 C11 127.9(2) 2_655 2_655 ? C11A Mg1 C11 89.7(3) 2_655 2_655 ? C11A Mg1 C11 11.2(2) . 2_655 ? C6 Mg1 C11 127.9(2) . . ? C6 Mg1 C11 94.41(19) 2_655 . ? C11A Mg1 C11 11.2(2) 2_655 . ? C11A Mg1 C11 89.7(3) . . ? C11 Mg1 C11 98.0(4) 2_655 . ? C6 Mg1 Mg2 117.13(11) . 2_655 ? C6 Mg1 Mg2 55.17(10) 2_655 2_655 ? C11A Mg1 Mg2 55.0(2) 2_655 2_655 ? C11A Mg1 Mg2 137.5(2) . 2_655 ? C11 Mg1 Mg2 143.48(18) 2_655 2_655 ? C11 Mg1 Mg2 48.69(18) . 2_655 ? C6 Mg1 Mg2 55.17(10) . . ? C6 Mg1 Mg2 117.13(10) 2_655 . ? C11A Mg1 Mg2 137.5(2) 2_655 . ? C11A Mg1 Mg2 55.0(2) . . ? C11 Mg1 Mg2 48.69(18) 2_655 . ? C11 Mg1 Mg2 143.48(18) . . ? Mg2 Mg1 Mg2 167.45(8) 2_655 . ? C6 Mg1 Fe2 123.17(12) . . ? C6 Mg1 Fe2 120.02(12) 2_655 . ? C11A Mg1 Fe2 45.2(2) 2_655 . ? C11A Mg1 Fe2 37.7(2) . . ? C11 Mg1 Fe2 44.47(19) 2_655 . ? C11 Mg1 Fe2 53.75(19) . . ? Mg2 Mg1 Fe2 99.94(6) 2_655 . ? Mg2 Mg1 Fe2 92.57(6) . . ? C6 Mg1 Fe2 120.02(12) . 2_655 ? C6 Mg1 Fe2 123.17(12) 2_655 2_655 ? C11A Mg1 Fe2 37.7(2) 2_655 2_655 ? C11A Mg1 Fe2 45.2(2) . 2_655 ? C11 Mg1 Fe2 53.75(19) 2_655 2_655 ? C11 Mg1 Fe2 44.47(19) . 2_655 ? Mg2 Mg1 Fe2 92.57(6) 2_655 2_655 ? Mg2 Mg1 Fe2 99.93(6) . 2_655 ? Fe2 Mg1 Fe2 12.12(6) . 2_655 ? N1 Mg2 C11 117.0(2) . 2_655 ? N1 Mg2 C1 106.75(15) . . ? C11 Mg2 C1 101.5(2) 2_655 . ? N1 Mg2 C11A 122.7(2) . . ? C11 Mg2 C11A 11.8(2) 2_655 . ? C1 Mg2 C11A 107.6(2) . . ? N1 Mg2 C6 127.16(13) . . ? C11 Mg2 C6 99.2(2) 2_655 . ? C1 Mg2 C6 101.70(14) . . ? C11A Mg2 C6 88.0(2) . . ? N1 Mg2 Mg1 172.04(11) . . ? C11 Mg2 Mg1 58.5(2) 2_655 . ? C1 Mg2 Mg1 80.97(11) . . ? C11A Mg2 Mg1 51.5(2) . . ? C6 Mg2 Mg1 51.14(9) . . ? N1 Mg2 Na1 52.60(10) . . ? C11 Mg2 Na1 126.4(2) 2_655 . ? C1 Mg2 Na1 54.27(11) . . ? C11A Mg2 Na1 138.2(2) . . ? C6 Mg2 Na1 129.88(10) . . ? Mg1 Mg2 Na1 135.21(5) . . ? N2 Na1 N1 156.78(15) . . ? N2 Na1 C1 115.88(15) . . ? N1 Na1 C1 86.79(13) . . ? N2 Na1 C5 92.08(13) . . ? N1 Na1 C5 107.30(12) . . ? C1 Na1 C5 30.34(13) . . ? N2 Na1 Mg2 159.34(12) . . ? N1 Na1 Mg2 42.30(8) . . ? C1 Na1 Mg2 44.57(9) . . ? C5 Na1 Mg2 67.28(9) . . ? N2 Na1 C25A 23.0(2) . . ? N1 Na1 C25A 144.9(2) . . ? C1 Na1 C25A 122.9(2) . . ? C5 Na1 C25A 107.5(2) . . ? Mg2 Na1 C25A 161.9(2) . . ? N2 Na1 C2 100.87(14) . . ? N1 Na1 C2 101.94(13) . . ? C1 Na1 C2 27.39(11) . . ? C5 Na1 C2 44.36(12) . . ? Mg2 Na1 C2 64.03(9) . . ? C25A Na1 C2 99.8(2) . . ? C20 N1 C16 115.6(3) . . ? C20 N1 Mg2 118.4(2) . . ? C16 N1 Mg2 118.3(3) . . ? C20 N1 Na1 108.0(3) . . ? C16 N1 Na1 104.9(2) . . ? Mg2 N1 Na1 85.09(12) . . ? C25A N2 C29 102.5(6) . . ? C25A N2 C29A 128.7(7) . . ? C29 N2 C29A 26.2(4) . . ? C25A N2 C25 16.6(6) . . ? C29 N2 C25 110.1(5) . . ? C29A N2 C25 135.7(6) . . ? C25A N2 Na1 109.2(5) . . ? C29 N2 Na1 124.2(4) . . ? C29A N2 Na1 106.1(5) . . ? C25 N2 Na1 113.3(3) . . ? C2 C1 C5 102.9(3) . . ? C2 C1 Fe1 67.5(2) . . ? C5 C1 Fe1 67.3(2) . . ? C2 C1 Mg2 127.8(3) . . ? C5 C1 Mg2 129.1(3) . . ? Fe1 C1 Mg2 131.4(2) . . ? C2 C1 Na1 99.2(2) . . ? C5 C1 Na1 87.9(3) . . ? Fe1 C1 Na1 146.9(2) . . ? Mg2 C1 Na1 81.16(13) . . ? C3 C2 C1 110.9(4) . . ? C3 C2 Fe1 69.2(2) . . ? C1 C2 Fe1 71.6(2) . . ? C3 C2 Na1 102.4(3) . . ? C1 C2 Na1 53.4(2) . . ? Fe1 C2 Na1 117.46(18) . . ? C3 C2 H2 124.5 . . ? C1 C2 H2 124.5 . . ? Fe1 C2 H2 126.2 . . ? Na1 C2 H2 109.6 . . ? C4 C3 C2 107.7(4) . . ? C4 C3 Fe1 69.9(2) . . ? C2 C3 Fe1 69.9(2) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Fe1 C3 H3 125.6 . . ? C3 C4 C5 107.4(4) . . ? C3 C4 Fe1 69.6(3) . . ? C5 C4 Fe1 69.6(2) . . ? C3 C4 H4 126.3 . . ? C5 C4 H4 126.3 . . ? Fe1 C4 H4 126.0 . . ? C4 C5 C1 111.1(4) . . ? C4 C5 Fe1 69.5(3) . . ? C1 C5 Fe1 71.7(2) . . ? C4 C5 Na1 107.3(2) . . ? C1 C5 Na1 61.7(2) . . ? Fe1 C5 Na1 128.63(18) . . ? C4 C5 H5 124.5 . . ? C1 C5 H5 124.5 . . ? Fe1 C5 H5 125.9 . . ? Na1 C5 H5 98.9 . . ? C7 C6 C10 103.4(3) . . ? C7 C6 Fe1 66.5(2) . 2_655 ? C10 C6 Fe1 67.3(2) . 2_655 ? C7 C6 Mg1 124.6(3) . . ? C10 C6 Mg1 121.4(3) . . ? Fe1 C6 Mg1 100.61(15) 2_655 . ? C7 C6 Mg2 114.7(2) . . ? C10 C6 Mg2 117.3(3) . . ? Fe1 C6 Mg2 173.92(18) 2_655 . ? Mg1 C6 Mg2 73.69(11) . . ? C8 C7 C6 109.9(4) . . ? C8 C7 Fe1 69.0(2) . 2_655 ? C6 C7 Fe1 72.7(2) . 2_655 ? C8 C7 H7 125.1 . . ? C6 C7 H7 125.1 . . ? Fe1 C7 H7 124.8 2_655 . ? C9 C8 C7 108.1(4) . . ? C9 C8 Fe1 70.7(2) . 2_655 ? C7 C8 Fe1 69.7(2) . 2_655 ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Fe1 C8 H8 125.2 2_655 . ? C8 C9 C10 107.8(4) . . ? C8 C9 Fe1 69.1(3) . 2_655 ? C10 C9 Fe1 70.2(2) . 2_655 ? C8 C9 H9 126.1 . . ? C10 C9 H9 126.1 . . ? Fe1 C9 H9 126.2 2_655 . ? C9 C10 C6 110.8(4) . . ? C9 C10 Fe1 69.6(3) . 2_655 ? C6 C10 Fe1 72.0(2) . 2_655 ? C9 C10 H10 124.6 . . ? C6 C10 H10 124.6 . . ? Fe1 C10 H10 125.5 2_655 . ? C12 C11 C15 104.3(6) . . ? C12 C11 Fe2 66.8(4) . 2_655 ? C15 C11 Fe2 69.3(5) . 2_655 ? C12 C11 Mg2 115.5(5) . 2_655 ? C15 C11 Mg2 132.3(6) . 2_655 ? Fe2 C11 Mg2 150.3(4) 2_655 2_655 ? C12 C11 Mg1 115.3(6) . . ? C15 C11 Mg1 113.3(5) . . ? Fe2 C11 Mg1 79.6(3) 2_655 . ? Mg2 C11 Mg1 72.8(2) 2_655 . ? C12 C11 Fe2 63.0(4) . . ? C15 C11 Fe2 81.4(5) . . ? Fe2 C11 Fe2 12.18(11) 2_655 . ? Mg2 C11 Fe2 139.5(4) 2_655 . ? Mg1 C11 Fe2 72.7(2) . . ? C11 C12 C13 110.6(6) . . ? C11 C12 Fe2 71.9(4) . 2_655 ? C13 C12 Fe2 69.1(4) . 2_655 ? C11 C12 Fe2 81.6(4) . . ? C13 C12 Fe2 75.7(4) . . ? Fe2 C12 Fe2 15.78(11) 2_655 . ? C11 C12 H12 124.7 . . ? C13 C12 H12 124.7 . . ? Fe2 C12 H12 125.9 2_655 . ? Fe2 C12 H12 110.2 . . ? C14 C13 C12 106.9(7) . . ? C14 C13 Fe2 70.7(5) . 2_655 ? C12 C13 Fe2 68.7(4) . 2_655 ? C14 C13 Fe2 84.0(5) . . ? C12 C13 Fe2 67.3(4) . . ? Fe2 C13 Fe2 14.03(12) 2_655 . ? C14 C13 H13 126.5 . . ? C12 C13 H13 126.5 . . ? Fe2 C13 H13 125.6 2_655 . ? Fe2 C13 H13 114.3 . . ? C13 C14 C15 108.0(7) . . ? C13 C14 Fe2 68.4(5) . 2_655 ? C15 C14 Fe2 70.5(5) . 2_655 ? C13 C14 H14 126.0 . . ? C15 C14 H14 126.0 . . ? Fe2 C14 H14 126.7 2_655 . ? C14 C15 C11 110.2(7) . . ? C14 C15 Fe2 68.7(5) . 2_655 ? C11 C15 Fe2 69.8(5) . 2_655 ? C14 C15 H15 124.9 . . ? C11 C15 H15 124.9 . . ? Fe2 C15 H15 128.3 2_655 . ? C15A C11A C12A 104.8(7) . . ? C15A C11A Fe2 76.4(5) . . ? C12A C11A Fe2 52.3(4) . . ? C15A C11A Fe2 68.2(4) . 2_655 ? C12A C11A Fe2 68.4(5) . 2_655 ? Fe2 C11A Fe2 16.13(13) . 2_655 ? C15A C11A Mg1 119.9(6) . . ? C12A C11A Mg1 113.5(5) . . ? Fe2 C11A Mg1 92.0(3) . . ? Fe2 C11A Mg1 84.7(3) 2_655 . ? C15A C11A Mg2 115.8(5) . . ? C12A C11A Mg2 127.7(6) . . ? Fe2 C11A Mg2 164.3(4) . . ? Fe2 C11A Mg2 156.7(4) 2_655 . ? Mg1 C11A Mg2 73.5(2) . . ? C13A C12A C11A 110.7(7) . . ? C13A C12A Fe2 70.8(5) . 2_655 ? C11A C12A Fe2 70.1(5) . 2_655 ? C13A C12A H12A 124.6 . . ? C11A C12A H12A 124.6 . . ? Fe2 C12A H12A 126.1 2_655 . ? C12A C13A C14A 107.4(8) . . ? C12A C13A Fe2 69.2(5) . 2_655 ? C14A C13A Fe2 69.2(5) . 2_655 ? C12A C13A H13A 126.3 . . ? C14A C13A H13A 126.3 . . ? Fe2 C13A H13A 126.8 2_655 . ? C13A C14A C15A 108.5(7) . . ? C13A C14A Fe2 70.5(5) . 2_655 ? C15A C14A Fe2 68.7(4) . 2_655 ? C13A C14A H14A 125.7 . . ? C15A C14A H14A 125.7 . . ? Fe2 C14A H14A 126.6 2_655 . ? C11A C15A C14A 108.6(7) . . ? C11A C15A Fe2 70.7(4) . 2_655 ? C14A C15A Fe2 69.7(4) . 2_655 ? C11A C15A H15A 125.7 . . ? C14A C15A H15A 125.7 . . ? Fe2 C15A H15A 125.4 2_655 . ? N1 C16 C17 111.8(4) . . ? N1 C16 C22 107.8(3) . . ? C17 C16 C22 106.9(4) . . ? N1 C16 C21 114.4(4) . . ? C17 C16 C21 109.2(4) . . ? C22 C16 C21 106.2(4) . . ? C16 C17 C18 112.8(4) . . ? C16 C17 H17A 109.0 . . ? C18 C17 H17A 109.0 . . ? C16 C17 H17B 109.0 . . ? C18 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? C19 C18 C17 108.3(4) . . ? C19 C18 H18A 110.0 . . ? C17 C18 H18A 110.0 . . ? C19 C18 H18B 110.0 . . ? C17 C18 H18B 110.0 . . ? H18A C18 H18B 108.4 . . ? C18 C19 C20 112.3(5) . . ? C18 C19 H19A 109.2 . . ? C20 C19 H19A 109.2 . . ? C18 C19 H19B 109.2 . . ? C20 C19 H19B 109.2 . . ? H19A C19 H19B 107.9 . . ? N1 C20 C24 106.7(3) . . ? N1 C20 C23 115.0(4) . . ? C24 C20 C23 105.1(3) . . ? N1 C20 C19 111.9(3) . . ? C24 C20 C19 107.7(4) . . ? C23 C20 C19 109.8(4) . . ? C16 C21 H21A 109.5 . . ? C16 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C16 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C16 C22 H22A 109.5 . . ? C16 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C16 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C23 H23A 109.5 . . ? C20 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C20 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C31 114.6(9) . . ? C30 C25 C26 105.3(7) . . ? C31 C25 C26 109.4(7) . . ? C30 C25 N2 104.1(7) . . ? C31 C25 N2 115.9(6) . . ? C26 C25 N2 106.7(6) . . ? C27 C26 C25 116.6(7) . . ? C27 C26 H26A 108.1 . . ? C25 C26 H26A 108.1 . . ? C27 C26 H26B 108.1 . . ? C25 C26 H26B 108.1 . . ? H26A C26 H26B 107.3 . . ? C26 C27 C28 110.7(8) . . ? C26 C27 H27A 109.5 . . ? C28 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C28 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C29 C28 C27 113.2(7) . . ? C29 C28 H28A 108.9 . . ? C27 C28 H28A 108.9 . . ? C29 C28 H28B 108.9 . . ? C27 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? C33 C29 N2 111.1(9) . . ? C33 C29 C28 123.9(10) . . ? N2 C29 C28 113.0(6) . . ? C33 C29 C32 96.1(10) . . ? N2 C29 C32 98.6(6) . . ? C28 C29 C32 109.6(6) . . ? N2 C25A C30A 112.8(10) . . ? N2 C25A C26A 109.2(10) . . ? C30A C25A C26A 111.5(11) . . ? N2 C25A C31A 103.8(8) . . ? C30A C25A C31A 107.0(10) . . ? C26A C25A C31A 112.2(11) . . ? N2 C25A Na1 47.8(4) . . ? C30A C25A Na1 80.4(7) . . ? C26A C25A Na1 156.8(9) . . ? C31A C25A Na1 81.2(6) . . ? C25A C26A C27A 113.4(12) . . ? C25A C26A H26C 108.9 . . ? C27A C26A H26C 108.9 . . ? C25A C26A H26D 108.9 . . ? C27A C26A H26D 108.9 . . ? H26C C26A H26D 107.7 . . ? C28A C27A C26A 110.8(11) . . ? C28A C27A H27C 109.5 . . ? C26A C27A H27C 109.5 . . ? C28A C27A H27D 109.5 . . ? C26A C27A H27D 109.5 . . ? H27C C27A H27D 108.1 . . ? C27A C28A C29A 104.9(9) . . ? C27A C28A H28C 110.8 . . ? C29A C28A H28C 110.8 . . ? C27A C28A H28D 110.8 . . ? C29A C28A H28D 110.8 . . ? H28C C28A H28D 108.8 . . ? C33A C29A C32A 103.3(13) . . ? C33A C29A N2 114.5(11) . . ? C32A C29A N2 109.9(9) . . ? C33A C29A C28A 120.6(11) . . ? C32A C29A C28A 106.2(9) . . ? N2 C29A C28A 102.0(7) . . ? C25A C30A H30D 109.5 . . ? C25A C30A H30E 109.5 . . ? H30D C30A H30E 109.5 . . ? C25A C30A H30F 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? C25A C31A H31D 109.5 . . ? C25A C31A H31E 109.5 . . ? H31D C31A H31E 109.5 . . ? C25A C31A H31F 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? C29A C32A H32D 109.5 . . ? C29A C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? C29A C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? C29A C33A H33D 109.5 . . ? C29A C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? C29A C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 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 C11 Mg2 N1 C20 135.6(4) 2_655 . . . ? C1 Mg2 N1 C20 -111.7(3) . . . . ? C11A Mg2 N1 C20 123.6(4) . . . . ? C6 Mg2 N1 C20 7.9(4) . . . . ? C11 Mg2 N1 C16 -12.4(4) 2_655 . . . ? C1 Mg2 N1 C16 100.3(3) . . . . ? C11A Mg2 N1 C16 -24.4(4) . . . . ? C6 Mg2 N1 C16 -140.1(3) . . . . ? Na1 Mg2 N1 C16 104.2(3) . . . . ? C11 Mg2 N1 Na1 -116.7(3) 2_655 . . . ? C1 Mg2 N1 Na1 -3.91(15) . . . . ? C11A Mg2 N1 Na1 -128.6(3) . . . . ? N2 Na1 N1 C20 -46.5(5) . . . . ? C1 Na1 N1 C20 121.5(2) . . . . ? C5 Na1 N1 C20 98.8(2) . . . . ? C25A Na1 N1 C20 -88.5(4) . . . . ? C2 Na1 N1 C20 144.5(2) . . . . ? N2 Na1 N1 C16 77.3(4) . . . . ? C1 Na1 N1 C16 -114.7(3) . . . . ? C5 Na1 N1 C16 -137.4(3) . . . . ? C25A Na1 N1 C16 35.2(5) . . . . ? C2 Na1 N1 C16 -91.8(3) . . . . ? N2 Na1 N1 Mg2 -164.7(3) . . . . ? C1 Na1 N1 Mg2 3.24(12) . . . . ? C5 Na1 N1 Mg2 -19.41(15) . . . . ? C25A Na1 N1 Mg2 153.2(4) . . . . ? C2 Na1 N1 Mg2 26.20(13) . . . . ? N1 Na1 N2 C25A -79.7(7) . . . . ? C1 Na1 N2 C25A 113.6(6) . . . . ? C5 Na1 N2 C25A 133.2(6) . . . . ? C2 Na1 N2 C25A 89.4(6) . . . . ? N1 Na1 N2 C29 41.2(7) . . . . ? C1 Na1 N2 C29 -125.4(5) . . . . ? C5 Na1 N2 C29 -105.9(5) . . . . ? C25A Na1 N2 C29 120.9(8) . . . . ? C2 Na1 N2 C29 -149.7(5) . . . . ? N1 Na1 N2 C29A 62.4(6) . . . . ? C1 Na1 N2 C29A -104.3(4) . . . . ? C5 Na1 N2 C29A -84.7(4) . . . . ? C25A Na1 N2 C29A 142.1(8) . . . . ? C2 Na1 N2 C29A -128.5(4) . . . . ? N1 Na1 N2 C25 -97.0(5) . . . . ? C1 Na1 N2 C25 96.4(4) . . . . ? C5 Na1 N2 C25 116.0(4) . . . . ? C25A Na1 N2 C25 -17.3(6) . . . . ? C2 Na1 N2 C25 72.1(4) . . . . ? C8 Fe1 C1 C2 157.5(4) 2_655 . . . ? C3 Fe1 C1 C2 36.3(3) . . . . ? C4 Fe1 C1 C2 79.5(3) . . . . ? C5 Fe1 C1 C2 115.9(4) . . . . ? C7 Fe1 C1 C2 -164.0(3) 2_655 . . . ? C9 Fe1 C1 C2 -40.6(7) 2_655 . . . ? C10 Fe1 C1 C2 -79.0(3) 2_655 . . . ? C6 Fe1 C1 C2 -120.8(3) 2_655 . . . ? C8 Fe1 C1 C5 41.6(5) 2_655 . . . ? C3 Fe1 C1 C5 -79.6(3) . . . . ? C4 Fe1 C1 C5 -36.3(2) . . . . ? C7 Fe1 C1 C5 80.1(3) 2_655 . . . ? C2 Fe1 C1 C5 -115.9(4) . . . . ? C9 Fe1 C1 C5 -156.4(5) 2_655 . . . ? C10 Fe1 C1 C5 165.2(2) 2_655 . . . ? C6 Fe1 C1 C5 123.3(2) 2_655 . . . ? C8 Fe1 C1 Mg2 -81.2(5) 2_655 . . . ? C3 Fe1 C1 Mg2 157.5(3) . . . . ? C4 Fe1 C1 Mg2 -159.2(3) . . . . ? C5 Fe1 C1 Mg2 -122.9(3) . . . . ? C7 Fe1 C1 Mg2 -42.8(3) 2_655 . . . ? C2 Fe1 C1 Mg2 121.2(4) . . . . ? C9 Fe1 C1 Mg2 80.7(6) 2_655 . . . ? C10 Fe1 C1 Mg2 42.3(3) 2_655 . . . ? C6 Fe1 C1 Mg2 0.4(3) 2_655 . . . ? C8 Fe1 C1 Na1 86.1(5) 2_655 . . . ? C3 Fe1 C1 Na1 -35.1(3) . . . . ? C4 Fe1 C1 Na1 8.2(3) . . . . ? C5 Fe1 C1 Na1 44.5(3) . . . . ? C7 Fe1 C1 Na1 124.6(3) 2_655 . . . ? C2 Fe1 C1 Na1 -71.4(4) . . . . ? C9 Fe1 C1 Na1 -112.0(6) 2_655 . . . ? C10 Fe1 C1 Na1 -150.3(3) 2_655 . . . ? C6 Fe1 C1 Na1 167.8(3) 2_655 . . . ? N1 Mg2 C1 C2 -91.0(4) . . . . ? C11 Mg2 C1 C2 32.0(4) 2_655 . . . ? C11A Mg2 C1 C2 42.5(4) . . . . ? C6 Mg2 C1 C2 134.1(3) . . . . ? N1 Mg2 C1 C5 83.8(4) . . . . ? C11 Mg2 C1 C5 -153.2(4) 2_655 . . . ? C11A Mg2 C1 C5 -142.7(4) . . . . ? C6 Mg2 C1 C5 -51.1(4) . . . . ? N1 Mg2 C1 Fe1 176.9(2) . . . . ? C11 Mg2 C1 Fe1 -60.1(3) 2_655 . . . ? C11A Mg2 C1 Fe1 -49.7(3) . . . . ? C6 Mg2 C1 Fe1 41.9(3) . . . . ? N1 Mg2 C1 Na1 3.83(14) . . . . ? C11 Mg2 C1 Na1 126.8(2) 2_655 . . . ? C11A Mg2 C1 Na1 137.3(2) . . . . ? C6 Mg2 C1 Na1 -131.12(12) . . . . ? N2 Na1 C1 C2 -61.3(3) . . . . ? N1 Na1 C1 C2 124.0(3) . . . . ? C5 Na1 C1 C2 -102.8(4) . . . . ? C25A Na1 C1 C2 -36.0(4) . . . . ? N2 Na1 C1 C5 41.5(3) . . . . ? N1 Na1 C1 C5 -133.3(2) . . . . ? C25A Na1 C1 C5 66.7(3) . . . . ? C2 Na1 C1 C5 102.8(4) . . . . ? N2 Na1 C1 Fe1 1.2(4) . . . . ? N1 Na1 C1 Fe1 -173.6(3) . . . . ? C5 Na1 C1 Fe1 -40.3(3) . . . . ? C25A Na1 C1 Fe1 26.5(5) . . . . ? C2 Na1 C1 Fe1 62.5(3) . . . . ? N2 Na1 C1 Mg2 171.66(14) . . . . ? N1 Na1 C1 Mg2 -3.11(12) . . . . ? C5 Na1 C1 Mg2 130.2(3) . . . . ? C25A Na1 C1 Mg2 -163.1(3) . . . . ? C2 Na1 C1 Mg2 -127.1(3) . . . . ? C5 C1 C2 C3 0.2(4) . . . . ? Fe1 C1 C2 C3 -58.2(3) . . . . ? Mg2 C1 C2 C3 176.1(3) . . . . ? Na1 C1 C2 C3 90.2(3) . . . . ? C5 C1 C2 Fe1 58.4(3) . . . . ? Mg2 C1 C2 Fe1 -125.8(3) . . . . ? Na1 C1 C2 Fe1 148.34(18) . . . . ? C5 C1 C2 Na1 -90.0(3) . . . . ? Fe1 C1 C2 Na1 -148.34(18) . . . . ? Mg2 C1 C2 Na1 85.9(3) . . . . ? C8 Fe1 C2 C3 -32.9(7) 2_655 . . . ? C4 Fe1 C2 C3 37.9(3) . . . . ? C5 Fe1 C2 C3 82.2(3) . . . . ? C7 Fe1 C2 C3 163.1(5) 2_655 . . . ? C9 Fe1 C2 C3 -71.8(4) 2_655 . . . ? C10 Fe1 C2 C3 -114.9(3) 2_655 . . . ? C1 Fe1 C2 C3 121.9(4) . . . . ? C6 Fe1 C2 C3 -158.7(3) 2_655 . . . ? C8 Fe1 C2 C1 -154.8(5) 2_655 . . . ? C3 Fe1 C2 C1 -121.9(4) . . . . ? C4 Fe1 C2 C1 -84.0(3) . . . . ? C5 Fe1 C2 C1 -39.7(2) . . . . ? C7 Fe1 C2 C1 41.2(6) 2_655 . . . ? C9 Fe1 C2 C1 166.3(3) 2_655 . . . ? C10 Fe1 C2 C1 123.2(3) 2_655 . . . ? C6 Fe1 C2 C1 79.3(3) 2_655 . . . ? C8 Fe1 C2 Na1 -126.4(5) 2_655 . . . ? C3 Fe1 C2 Na1 -93.6(3) . . . . ? C4 Fe1 C2 Na1 -55.6(2) . . . . ? C5 Fe1 C2 Na1 -11.35(16) . . . . ? C7 Fe1 C2 Na1 69.6(6) 2_655 . . . ? C9 Fe1 C2 Na1 -165.3(2) 2_655 . . . ? C10 Fe1 C2 Na1 151.56(18) 2_655 . . . ? C1 Fe1 C2 Na1 28.36(19) . . . . ? C6 Fe1 C2 Na1 107.7(2) 2_655 . . . ? N2 Na1 C2 C3 19.6(3) . . . . ? N1 Na1 C2 C3 -164.8(3) . . . . ? C1 Na1 C2 C3 -107.0(4) . . . . ? C5 Na1 C2 C3 -62.2(3) . . . . ? C25A Na1 C2 C3 42.9(3) . . . . ? N2 Na1 C2 C1 126.6(3) . . . . ? N1 Na1 C2 C1 -57.8(3) . . . . ? C5 Na1 C2 C1 44.8(3) . . . . ? C25A Na1 C2 C1 149.9(3) . . . . ? N2 Na1 C2 Fe1 92.4(2) . . . . ? N1 Na1 C2 Fe1 -92.0(2) . . . . ? C1 Na1 C2 Fe1 -34.2(2) . . . . ? C5 Na1 C2 Fe1 10.65(16) . . . . ? C25A Na1 C2 Fe1 115.8(3) . . . . ? C1 C2 C3 C4 -0.4(5) . . . . ? Fe1 C2 C3 C4 -60.0(3) . . . . ? Na1 C2 C3 C4 55.0(3) . . . . ? C1 C2 C3 Fe1 59.6(3) . . . . ? Na1 C2 C3 Fe1 114.92(17) . . . . ? C8 Fe1 C3 C4 -74.5(3) 2_655 . . . ? C5 Fe1 C3 C4 38.2(2) . . . . ? C7 Fe1 C3 C4 -45.3(6) 2_655 . . . ? C2 Fe1 C3 C4 118.5(4) . . . . ? C9 Fe1 C3 C4 -115.3(3) 2_655 . . . ? C10 Fe1 C3 C4 -155.7(2) 2_655 . . . ? C1 Fe1 C3 C4 82.2(3) . . . . ? C6 Fe1 C3 C4 173.1(3) 2_655 . . . ? C8 Fe1 C3 C2 167.0(3) 2_655 . . . ? C4 Fe1 C3 C2 -118.5(4) . . . . ? C5 Fe1 C3 C2 -80.3(3) . . . . ? C7 Fe1 C3 C2 -163.9(4) 2_655 . . . ? C9 Fe1 C3 C2 126.2(3) 2_655 . . . ? C10 Fe1 C3 C2 85.7(3) 2_655 . . . ? C1 Fe1 C3 C2 -36.3(3) . . . . ? C6 Fe1 C3 C2 54.6(5) 2_655 . . . ? C2 C3 C4 C5 0.4(5) . . . . ? Fe1 C3 C4 C5 -59.6(3) . . . . ? C2 C3 C4 Fe1 60.0(3) . . . . ? C8 Fe1 C4 C3 121.4(3) 2_655 . . . ? C5 Fe1 C4 C3 -118.6(3) . . . . ? C7 Fe1 C4 C3 161.8(2) 2_655 . . . ? C2 Fe1 C4 C3 -38.3(2) . . . . ? C9 Fe1 C4 C3 80.9(3) 2_655 . . . ? C10 Fe1 C4 C3 54.8(5) 2_655 . . . ? C1 Fe1 C4 C3 -82.2(3) . . . . ? C6 Fe1 C4 C3 -172.3(4) 2_655 . . . ? C8 Fe1 C4 C5 -120.0(3) 2_655 . . . ? C3 Fe1 C4 C5 118.6(3) . . . . ? C7 Fe1 C4 C5 -79.6(3) 2_655 . . . ? C2 Fe1 C4 C5 80.3(3) . . . . ? C9 Fe1 C4 C5 -160.5(3) 2_655 . . . ? C10 Fe1 C4 C5 173.4(3) 2_655 . . . ? C1 Fe1 C4 C5 36.4(2) . . . . ? C6 Fe1 C4 C5 -53.7(5) 2_655 . . . ? C3 C4 C5 C1 -0.2(5) . . . . ? Fe1 C4 C5 C1 -59.8(3) . . . . ? C3 C4 C5 Fe1 59.6(3) . . . . ? C3 C4 C5 Na1 -66.0(4) . . . . ? Fe1 C4 C5 Na1 -125.6(2) . . . . ? C2 C1 C5 C4 0.0(4) . . . . ? Fe1 C1 C5 C4 58.5(3) . . . . ? Mg2 C1 C5 C4 -175.8(3) . . . . ? Na1 C1 C5 C4 -98.9(3) . . . . ? C2 C1 C5 Fe1 -58.5(3) . . . . ? Mg2 C1 C5 Fe1 125.7(3) . . . . ? C2 C1 C5 Na1 98.9(3) . . . . ? Mg2 C1 C5 Na1 -76.8(3) . . . . ? C8 Fe1 C5 C4 75.9(3) 2_655 . . . ? C3 Fe1 C5 C4 -37.9(3) . . . . ? C7 Fe1 C5 C4 119.4(3) 2_655 . . . ? C2 Fe1 C5 C4 -82.2(3) . . . . ? C9 Fe1 C5 C4 42.4(5) 2_655 . . . ? C10 Fe1 C5 C4 -169.7(5) 2_655 . . . ? C1 Fe1 C5 C4 -121.8(3) . . . . ? C6 Fe1 C5 C4 160.9(2) 2_655 . . . ? C8 Fe1 C5 C1 -162.3(2) 2_655 . . . ? C3 Fe1 C5 C1 83.9(3) . . . . ? C4 Fe1 C5 C1 121.8(3) . . . . ? C7 Fe1 C5 C1 -118.8(2) 2_655 . . . ? C2 Fe1 C5 C1 39.6(2) . . . . ? C9 Fe1 C5 C1 164.2(3) 2_655 . . . ? C10 Fe1 C5 C1 -47.8(7) 2_655 . . . ? C6 Fe1 C5 C1 -77.3(3) 2_655 . . . ? C8 Fe1 C5 Na1 172.13(19) 2_655 . . . ? C3 Fe1 C5 Na1 58.3(2) . . . . ? C4 Fe1 C5 Na1 96.2(3) . . . . ? C7 Fe1 C5 Na1 -144.42(19) 2_655 . . . ? C2 Fe1 C5 Na1 14.0(2) . . . . ? C9 Fe1 C5 Na1 138.6(3) 2_655 . . . ? C10 Fe1 C5 Na1 -73.5(6) 2_655 . . . ? C6 Fe1 C5 Na1 -102.9(2) 2_655 . . . ? N2 Na1 C5 C4 -38.3(3) . . . . ? N1 Na1 C5 C4 154.6(3) . . . . ? C1 Na1 C5 C4 105.1(4) . . . . ? C25A Na1 C5 C4 -20.9(4) . . . . ? C2 Na1 C5 C4 65.1(3) . . . . ? N2 Na1 C5 C1 -143.4(2) . . . . ? N1 Na1 C5 C1 49.6(2) . . . . ? C25A Na1 C5 C1 -126.0(3) . . . . ? C2 Na1 C5 C1 -39.9(2) . . . . ? N2 Na1 C5 Fe1 -115.6(2) . . . . ? N1 Na1 C5 Fe1 77.4(2) . . . . ? C1 Na1 C5 Fe1 27.8(2) . . . . ? C25A Na1 C5 Fe1 -98.2(3) . . . . ? C2 Na1 C5 Fe1 -12.14(17) . . . . ? C6 Mg1 C6 C7 -3.2(2) 2_655 . . . ? C11A Mg1 C6 C7 126.0(4) 2_655 . . . ? C11A Mg1 C6 C7 -150.9(4) . . . . ? C11 Mg1 C6 C7 -139.7(3) 2_655 . . . ? C11 Mg1 C6 C7 116.6(4) . . . . ? C6 Mg1 C6 C10 -141.7(4) 2_655 . . . ? C11A Mg1 C6 C10 -12.5(5) 2_655 . . . ? C11A Mg1 C6 C10 70.6(4) . . . . ? C11 Mg1 C6 C10 81.7(4) 2_655 . . . ? C11 Mg1 C6 C10 -22.0(4) . . . . ? C6 Mg1 C6 Fe1 -71.90(12) 2_655 . . 2_655 ? C11A Mg1 C6 Fe1 57.3(4) 2_655 . . 2_655 ? C11A Mg1 C6 Fe1 140.3(3) . . . 2_655 ? C11 Mg1 C6 Fe1 151.5(2) 2_655 . . 2_655 ? C11 Mg1 C6 Fe1 47.8(3) . . . 2_655 ? C6 Mg1 C6 Mg2 105.93(10) 2_655 . . . ? C11A Mg1 C6 Mg2 -124.9(3) 2_655 . . . ? C11A Mg1 C6 Mg2 -41.8(2) . . . . ? C11 Mg1 C6 Mg2 -30.7(2) 2_655 . . . ? C11 Mg1 C6 Mg2 -134.3(2) . . . . ? N1 Mg2 C6 C7 -68.8(3) . . . . ? C11 Mg2 C6 C7 156.9(3) 2_655 . . . ? C1 Mg2 C6 C7 53.0(3) . . . . ? C11A Mg2 C6 C7 160.6(3) . . . . ? Mg1 Mg2 C6 C7 121.1(3) . . . . ? Na1 Mg2 C6 C7 0.2(3) . . . . ? N1 Mg2 C6 C10 52.8(3) . . . . ? C11 Mg2 C6 C10 -81.6(3) 2_655 . . . ? C1 Mg2 C6 C10 174.5(3) . . . . ? C11A Mg2 C6 C10 -77.9(3) . . . . ? C11 Mg2 C6 Mg1 35.8(2) 2_655 . . . ? C11A Mg2 C6 Mg1 39.5(2) . . . . ? C10 C6 C7 C8 -1.6(4) . . . . ? Fe1 C6 C7 C8 -59.3(3) 2_655 . . . ? Mg1 C6 C7 C8 -146.1(3) . . . . ? Mg2 C6 C7 C8 127.3(3) . . . . ? C10 C6 C7 Fe1 57.6(2) . . . 2_655 ? Mg1 C6 C7 Fe1 -86.8(2) . . . 2_655 ? Mg2 C6 C7 Fe1 -173.5(2) . . . 2_655 ? C6 C7 C8 C9 0.9(4) . . . . ? Fe1 C7 C8 C9 -60.5(3) 2_655 . . . ? C6 C7 C8 Fe1 61.5(3) . . . 2_655 ? C7 C8 C9 C10 0.2(5) . . . . ? Fe1 C8 C9 C10 -59.8(3) 2_655 . . . ? C7 C8 C9 Fe1 59.9(3) . . . 2_655 ? C8 C9 C10 C6 -1.3(5) . . . . ? Fe1 C9 C10 C6 -60.3(3) 2_655 . . . ? C8 C9 C10 Fe1 59.1(3) . . . 2_655 ? C7 C6 C10 C9 1.8(4) . . . . ? Fe1 C6 C10 C9 58.9(3) 2_655 . . . ? Mg1 C6 C10 C9 147.7(3) . . . . ? Mg2 C6 C10 C9 -125.5(3) . . . . ? C7 C6 C10 Fe1 -57.1(2) . . . 2_655 ? Mg1 C6 C10 Fe1 88.8(3) . . . 2_655 ? Mg2 C6 C10 Fe1 175.6(2) . . . 2_655 ? C6 Mg1 C11 C12 154.5(4) . . . . ? C6 Mg1 C11 C12 -76.8(5) 2_655 . . . ? C11A Mg1 C11 C12 10.3(13) 2_655 . . . ? C11A Mg1 C11 C12 60.0(6) . . . . ? C11 Mg1 C11 C12 52.5(5) 2_655 . . . ? C6 Mg1 C11 C15 34.5(7) . . . . ? C6 Mg1 C11 C15 163.3(6) 2_655 . . . ? C11A Mg1 C11 C15 -109.7(18) 2_655 . . . ? C11A Mg1 C11 C15 -60.0(6) . . . . ? C11 Mg1 C11 C15 -67.5(5) 2_655 . . . ? C6 Mg1 C11 Fe2 96.4(3) . . . 2_655 ? C6 Mg1 C11 Fe2 -134.8(2) 2_655 . . 2_655 ? C11A Mg1 C11 Fe2 -47.8(15) 2_655 . . 2_655 ? C11A Mg1 C11 Fe2 1.9(3) . . . 2_655 ? C11 Mg1 C11 Fe2 -5.54(8) 2_655 . . 2_655 ? C6 Mg1 C11 Mg2 -94.9(2) . . . 2_655 ? C6 Mg1 C11 Mg2 33.9(2) 2_655 . . 2_655 ? C11A Mg1 C11 Mg2 120.9(16) 2_655 . . 2_655 ? C11A Mg1 C11 Mg2 170.6(3) . . . 2_655 ? C11 Mg1 C11 Mg2 163.1(3) 2_655 . . 2_655 ? C6 Mg1 C11 Fe2 106.8(2) . . . . ? C6 Mg1 C11 Fe2 -124.45(17) 2_655 . . . ? C11A Mg1 C11 Fe2 -37.4(15) 2_655 . . . ? C11A Mg1 C11 Fe2 12.3(3) . . . . ? C11 Mg1 C11 Fe2 4.82(8) 2_655 . . . ? C11A Fe2 C11 C12 -147.2(5) . . . . ? C12 Fe2 C11 C12 178.8(4) 2_655 . . . ? C13 Fe2 C11 C12 136.6(7) 2_655 . . . ? C14 Fe2 C11 C12 -53.1(11) 2_655 . . . ? C15A Fe2 C11 C12 -19.1(4) 2_655 . . . ? C12A Fe2 C11 C12 103.5(7) 2_655 . . . ? C14A Fe2 C11 C12 22.8(5) 2_655 . . . ? C15 Fe2 C11 C12 -95.3(5) 2_655 . . . ? C13A Fe2 C11 C12 66.6(5) 2_655 . . . ? C11 Fe2 C11 C12 -137.3(5) 2_655 . . . ? C11A Fe2 C11 C12 -69(2) 2_655 . . . ? C11A Fe2 C11 C15 101.9(5) . . . . ? C12 Fe2 C11 C15 67.9(5) 2_655 . . . ? C13 Fe2 C11 C15 25.7(9) 2_655 . . . ? C14 Fe2 C11 C15 -164.0(9) 2_655 . . . ? C15A Fe2 C11 C15 -130.0(6) 2_655 . . . ? C12A Fe2 C11 C15 -7.4(6) 2_655 . . . ? C14A Fe2 C11 C15 -88.1(5) 2_655 . . . ? C15 Fe2 C11 C15 153.8(4) 2_655 . . . ? C13A Fe2 C11 C15 -44.3(5) 2_655 . . . ? C11 Fe2 C11 C15 111.8(5) 2_655 . . . ? C11A Fe2 C11 C15 -180(2) 2_655 . . . ? C11A Fe2 C11 Fe2 107.2(7) . . . 2_655 ? C12 Fe2 C11 Fe2 73.3(7) 2_655 . . 2_655 ? C13 Fe2 C11 Fe2 31.1(9) 2_655 . . 2_655 ? C14 Fe2 C11 Fe2 -158.7(12) 2_655 . . 2_655 ? C15A Fe2 C11 Fe2 -124.7(7) 2_655 . . 2_655 ? C12A Fe2 C11 Fe2 -2.0(7) 2_655 . . 2_655 ? C14A Fe2 C11 Fe2 -82.7(6) 2_655 . . 2_655 ? C15 Fe2 C11 Fe2 159.2(8) 2_655 . . 2_655 ? C13A Fe2 C11 Fe2 -38.9(6) 2_655 . . 2_655 ? C11 Fe2 C11 Fe2 117.1(7) 2_655 . . 2_655 ? C11A Fe2 C11 Fe2 -175(2) 2_655 . . 2_655 ? Fe2 Fe2 C11 Mg2 -156.0(8) 2_655 . . 2_655 ? C11A Fe2 C11 Mg2 -48.8(6) . . . 2_655 ? C12 Fe2 C11 Mg2 -82.7(6) 2_655 . . 2_655 ? C13 Fe2 C11 Mg2 -124.9(7) 2_655 . . 2_655 ? C14 Fe2 C11 Mg2 45.3(12) 2_655 . . 2_655 ? C15A Fe2 C11 Mg2 79.3(6) 2_655 . . 2_655 ? C12A Fe2 C11 Mg2 -158.0(8) 2_655 . . 2_655 ? C14A Fe2 C11 Mg2 121.2(6) 2_655 . . 2_655 ? C15 Fe2 C11 Mg2 3.1(7) 2_655 . . 2_655 ? C13A Fe2 C11 Mg2 165.1(6) 2_655 . . 2_655 ? C11 Fe2 C11 Mg2 -38.9(4) 2_655 . . 2_655 ? C11A Fe2 C11 Mg2 29.4(19) 2_655 . . 2_655 ? Fe2 Fe2 C11 Mg1 -123.1(6) 2_655 . . . ? C11A Fe2 C11 Mg1 -15.9(3) . . . . ? C12 Fe2 C11 Mg1 -49.8(3) 2_655 . . . ? C13 Fe2 C11 Mg1 -92.0(7) 2_655 . . . ? C14 Fe2 C11 Mg1 78.2(10) 2_655 . . . ? C15A Fe2 C11 Mg1 112.3(4) 2_655 . . . ? C12A Fe2 C11 Mg1 -125.1(5) 2_655 . . . ? C14A Fe2 C11 Mg1 154.2(3) 2_655 . . . ? C15 Fe2 C11 Mg1 36.1(4) 2_655 . . . ? C13A Fe2 C11 Mg1 -162.0(4) 2_655 . . . ? C11 Fe2 C11 Mg1 -5.97(10) 2_655 . . . ? C11A Fe2 C11 Mg1 62(2) 2_655 . . . ? C15 C11 C12 C13 1.2(9) . . . . ? Fe2 C11 C12 C13 -58.4(5) 2_655 . . . ? Mg2 C11 C12 C13 154.2(5) 2_655 . . . ? Mg1 C11 C12 C13 -123.6(6) . . . . ? Fe2 C11 C12 C13 -71.2(5) . . . . ? C15 C11 C12 Fe2 59.6(5) . . . 2_655 ? Mg2 C11 C12 Fe2 -147.4(5) 2_655 . . 2_655 ? Mg1 C11 C12 Fe2 -65.2(4) . . . 2_655 ? Fe2 C11 C12 Fe2 -12.78(10) . . . 2_655 ? C15 C11 C12 Fe2 72.4(6) . . . . ? Fe2 C11 C12 Fe2 12.78(10) 2_655 . . . ? Mg2 C11 C12 Fe2 -134.6(4) 2_655 . . . ? Mg1 C11 C12 Fe2 -52.4(4) . . . . ? Fe2 Fe2 C12 C11 -50.6(4) 2_655 . . . ? C11A Fe2 C12 C11 43.7(7) . . . . ? C12 Fe2 C12 C11 -2.6(9) 2_655 . . . ? C13 Fe2 C12 C11 -136.8(8) 2_655 . . . ? C14 Fe2 C12 C11 161.1(5) 2_655 . . . ? C15A Fe2 C12 C11 122.8(13) 2_655 . . . ? C12A Fe2 C12 C11 -42.2(5) 2_655 . . . ? C14A Fe2 C12 C11 -143.7(7) 2_655 . . . ? C15 Fe2 C12 C11 110.3(5) 2_655 . . . ? C13A Fe2 C12 C11 -92.1(5) 2_655 . . . ? C11 Fe2 C12 C11 59.5(7) 2_655 . . . ? C11A Fe2 C12 C11 14.1(5) 2_655 . . . ? Fe2 Fe2 C12 C13 63.2(4) 2_655 . . . ? C11A Fe2 C12 C13 157.5(5) . . . . ? C12 Fe2 C12 C13 111.3(9) 2_655 . . . ? C13 Fe2 C12 C13 -22.9(12) 2_655 . . . ? C14 Fe2 C12 C13 -85.0(6) 2_655 . . . ? C15A Fe2 C12 C13 -123.3(13) 2_655 . . . ? C12A Fe2 C12 C13 71.7(5) 2_655 . . . ? C14A Fe2 C12 C13 -29.8(4) 2_655 . . . ? C15 Fe2 C12 C13 -135.8(5) 2_655 . . . ? C13A Fe2 C12 C13 21.7(5) 2_655 . . . ? C11 Fe2 C12 C13 173.4(5) 2_655 . . . ? C11A Fe2 C12 C13 128.0(7) 2_655 . . . ? C11A Fe2 C12 Fe2 94.3(5) . . . 2_655 ? C12 Fe2 C12 Fe2 48.0(8) 2_655 . . 2_655 ? C13 Fe2 C12 Fe2 -86.1(8) 2_655 . . 2_655 ? C14 Fe2 C12 Fe2 -148.2(3) 2_655 . . 2_655 ? C15A Fe2 C12 Fe2 173.4(12) 2_655 . . 2_655 ? C12A Fe2 C12 Fe2 8.4(3) 2_655 . . 2_655 ? C14A Fe2 C12 Fe2 -93.1(5) 2_655 . . 2_655 ? C15 Fe2 C12 Fe2 161.0(3) 2_655 . . 2_655 ? C13A Fe2 C12 Fe2 -41.5(3) 2_655 . . 2_655 ? C11 Fe2 C12 Fe2 110.2(4) 2_655 . . 2_655 ? C11A Fe2 C12 Fe2 64.8(5) 2_655 . . 2_655 ? C11 C12 C13 C14 -0.7(9) . . . . ? Fe2 C12 C13 C14 -60.8(6) 2_655 . . . ? Fe2 C12 C13 C14 -75.8(6) . . . . ? C11 C12 C13 Fe2 60.1(5) . . . 2_655 ? Fe2 C12 C13 Fe2 -15.06(12) . . . 2_655 ? C11 C12 C13 Fe2 75.1(5) . . . . ? Fe2 C12 C13 Fe2 15.06(12) 2_655 . . . ? C11A Fe2 C13 C14 52.9(12) . . . . ? C12 Fe2 C13 C14 -30.6(8) 2_655 . . . ? C13 Fe2 C13 C14 -79.3(6) 2_655 . . . ? C14 Fe2 C13 C14 -127.0(6) 2_655 . . . ? C15A Fe2 C13 C14 129.6(6) 2_655 . . . ? C12A Fe2 C13 C14 33.5(5) 2_655 . . . ? C14A Fe2 C13 C14 -168.6(14) 2_655 . . . ? C15 Fe2 C13 C14 -174.0(5) 2_655 . . . ? C13A Fe2 C13 C14 -20.1(8) 2_655 . . . ? C11 Fe2 C13 C14 86.6(17) 2_655 . . . ? C11A Fe2 C13 C14 81.9(5) 2_655 . . . ? C11A Fe2 C13 C12 -58.3(12) . . . . ? C12 Fe2 C13 C12 -141.8(5) 2_655 . . . ? C13 Fe2 C13 C12 169.5(5) 2_655 . . . ? C14 Fe2 C13 C12 121.9(5) 2_655 . . . ? C15A Fe2 C13 C12 18.5(4) 2_655 . . . ? C12A Fe2 C13 C12 -77.7(5) 2_655 . . . ? C14A Fe2 C13 C12 80.2(11) 2_655 . . . ? C15 Fe2 C13 C12 74.9(7) 2_655 . . . ? C13A Fe2 C13 C12 -131.3(10) 2_655 . . . ? C11 Fe2 C13 C12 -24.6(18) 2_655 . . . ? C11A Fe2 C13 C12 -29.2(4) 2_655 . . . ? C11A Fe2 C13 Fe2 34.7(10) . . . 2_655 ? C12 Fe2 C13 Fe2 -48.8(7) 2_655 . . 2_655 ? C13 Fe2 C13 Fe2 -97.5(6) 2_655 . . 2_655 ? C14 Fe2 C13 Fe2 -145.2(6) 2_655 . . 2_655 ? C15A Fe2 C13 Fe2 111.5(6) 2_655 . . 2_655 ? C12A Fe2 C13 Fe2 15.3(5) 2_655 . . 2_655 ? C14A Fe2 C13 Fe2 173.2(13) 2_655 . . 2_655 ? C15 Fe2 C13 Fe2 167.9(6) 2_655 . . 2_655 ? C13A Fe2 C13 Fe2 -38.3(8) 2_655 . . 2_655 ? C11 Fe2 C13 Fe2 68.4(15) 2_655 . . 2_655 ? C11A Fe2 C13 Fe2 63.8(4) 2_655 . . 2_655 ? C12 C13 C14 C15 -0.1(9) . . . . ? Fe2 C13 C14 C15 -59.5(6) 2_655 . . . ? Fe2 C13 C14 C15 -64.1(6) . . . . ? C12 C13 C14 Fe2 59.5(5) . . . 2_655 ? Fe2 C13 C14 Fe2 -4.59(11) . . . 2_655 ? C13 C14 C15 C11 0.8(9) . . . . ? Fe2 C14 C15 C11 -57.4(6) 2_655 . . . ? C13 C14 C15 Fe2 58.3(6) . . . 2_655 ? C12 C11 C15 C14 -1.2(9) . . . . ? Fe2 C11 C15 C14 56.8(6) 2_655 . . . ? Mg2 C11 C15 C14 -147.5(6) 2_655 . . . ? Mg1 C11 C15 C14 124.9(6) . . . . ? Fe2 C11 C15 C14 58.0(6) . . . . ? C12 C11 C15 Fe2 -58.0(5) . . . 2_655 ? Mg2 C11 C15 Fe2 155.7(7) 2_655 . . 2_655 ? Mg1 C11 C15 Fe2 68.2(4) . . . 2_655 ? Fe2 C11 C15 Fe2 1.20(14) . . . 2_655 ? Fe2 Fe2 C11A C15A -57.2(7) 2_655 . . . ? C12 Fe2 C11A C15A 25.6(4) 2_655 . . . ? C13 Fe2 C11A C15A 52.4(5) 2_655 . . . ? C14 Fe2 C11A C15A 93.9(5) 2_655 . . . ? C15A Fe2 C11A C15A -147.4(3) 2_655 . . . ? C12A Fe2 C11A C15A -70.1(5) 2_655 . . . ? C14A Fe2 C11A C15A -147.5(15) 2_655 . . . ? C15 Fe2 C11A C15A 127.8(6) 2_655 . . . ? C13A Fe2 C11A C15A -43.7(8) 2_655 . . . ? C11 Fe2 C11A C15A 127(2) 2_655 . . . ? C11A Fe2 C11A C15A -111.9(6) 2_655 . . . ? Fe2 Fe2 C11A C12A -178.4(7) 2_655 . . . ? C12 Fe2 C11A C12A -95.6(7) 2_655 . . . ? C13 Fe2 C11A C12A -68.8(5) 2_655 . . . ? C14 Fe2 C11A C12A -27.3(5) 2_655 . . . ? C15A Fe2 C11A C12A 91.4(6) 2_655 . . . ? C12A Fe2 C11A C12A 168.7(5) 2_655 . . . ? C14A Fe2 C11A C12A 91.4(17) 2_655 . . . ? C15 Fe2 C11A C12A 6.6(5) 2_655 . . . ? C13A Fe2 C11A C12A -164.9(7) 2_655 . . . ? C11 Fe2 C11A C12A 5.5(17) 2_655 . . . ? C11A Fe2 C11A C12A 127.0(5) 2_655 . . . ? C12 Fe2 C11A Fe2 82.8(7) 2_655 . . 2_655 ? C13 Fe2 C11A Fe2 109.6(6) 2_655 . . 2_655 ? C14 Fe2 C11A Fe2 151.1(6) 2_655 . . 2_655 ? C15A Fe2 C11A Fe2 -90.2(6) 2_655 . . 2_655 ? C12A Fe2 C11A Fe2 -12.9(5) 2_655 . . 2_655 ? C14A Fe2 C11A Fe2 -90.3(16) 2_655 . . 2_655 ? C15 Fe2 C11A Fe2 -175.0(6) 2_655 . . 2_655 ? C13A Fe2 C11A Fe2 13.5(6) 2_655 . . 2_655 ? C11 Fe2 C11A Fe2 -176.2(18) 2_655 . . 2_655 ? C11A Fe2 C11A Fe2 -54.6(5) 2_655 . . 2_655 ? Fe2 Fe2 C11A Mg1 63.1(6) 2_655 . . . ? C12 Fe2 C11A Mg1 145.8(7) 2_655 . . . ? C13 Fe2 C11A Mg1 172.7(4) 2_655 . . . ? C14 Fe2 C11A Mg1 -145.8(4) 2_655 . . . ? C15A Fe2 C11A Mg1 -27.2(5) 2_655 . . . ? C12A Fe2 C11A Mg1 50.1(4) 2_655 . . . ? C14A Fe2 C11A Mg1 -27.2(18) 2_655 . . . ? C15 Fe2 C11A Mg1 -112.0(4) 2_655 . . . ? C13A Fe2 C11A Mg1 76.5(6) 2_655 . . . ? C11 Fe2 C11A Mg1 -113.1(19) 2_655 . . . ? C11A Fe2 C11A Mg1 8.41(12) 2_655 . . . ? Fe2 Fe2 C11A Mg2 85.4(19) 2_655 . . . ? C12 Fe2 C11A Mg2 168(2) 2_655 . . . ? C13 Fe2 C11A Mg2 -165.0(18) 2_655 . . . ? C14 Fe2 C11A Mg2 -123.5(18) 2_655 . . . ? C12A Fe2 C11A Mg2 72.5(18) 2_655 . . . ? C15 Fe2 C11A Mg2 -89.6(18) 2_655 . . . ? C13A Fe2 C11A Mg2 98.9(18) 2_655 . . . ? C11A Fe2 C11A Mg2 30.8(16) 2_655 . . . ? C6 Mg1 C11A C15A -68.8(6) . . . . ? C6 Mg1 C11A C15A 155.3(5) 2_655 . . . ? C11A Mg1 C11A C15A 67.8(6) 2_655 . . . ? C11 Mg1 C11A C15A -163(2) 2_655 . . . ? C11 Mg1 C11A C15A 59.2(6) . . . . ? C6 Mg1 C11A C12A 166.5(6) . . . . ? C6 Mg1 C11A C12A 30.5(8) 2_655 . . . ? C11A Mg1 C11A C12A -57.0(5) 2_655 . . . ? C11 Mg1 C11A C12A 72.7(16) 2_655 . . . ? C11 Mg1 C11A C12A -65.6(6) . . . . ? C6 Mg1 C11A Fe2 -144.3(3) . . . . ? C6 Mg1 C11A Fe2 79.8(4) 2_655 . . . ? C11A Mg1 C11A Fe2 -7.74(9) 2_655 . . . ? C11 Mg1 C11A Fe2 122.0(17) 2_655 . . . ? C11 Mg1 C11A Fe2 -16.3(3) . . . . ? C6 Mg1 C11A Fe2 -129.9(2) . . . 2_655 ? C6 Mg1 C11A Fe2 94.2(4) 2_655 . . 2_655 ? C11A Mg1 C11A Fe2 6.66(8) 2_655 . . 2_655 ? C11 Mg1 C11A Fe2 136.4(17) 2_655 . . 2_655 ? C11 Mg1 C11A Fe2 -1.9(3) . . . 2_655 ? C6 Mg1 C11A Mg2 41.90(18) . . . . ? C6 Mg1 C11A Mg2 -94.0(3) 2_655 . . . ? C11A Mg1 C11A Mg2 178.4(4) 2_655 . . . ? C11 Mg1 C11A Mg2 -51.8(15) 2_655 . . . ? C11 Mg1 C11A Mg2 169.9(2) . . . . ? Mg2 Mg1 C11A Mg2 -179.67(8) 2_655 . . . ? Fe2 Mg1 C11A Mg2 -173.8(4) . . . . ? Fe2 Mg1 C11A Mg2 171.8(4) 2_655 . . . ? N1 Mg2 C11A C15A -57.6(7) . . . . ? C11 Mg2 C11A C15A -121.6(18) 2_655 . . . ? C1 Mg2 C11A C15A 178.1(6) . . . . ? C6 Mg2 C11A C15A 76.5(6) . . . . ? Mg1 Mg2 C11A C15A 115.7(7) . . . . ? Na1 Mg2 C11A C15A -126.2(5) . . . . ? N1 Mg2 C11A C12A 79.4(7) . . . . ? C11 Mg2 C11A C12A 15.4(12) 2_655 . . . ? C1 Mg2 C11A C12A -44.9(7) . . . . ? C6 Mg2 C11A C12A -146.5(7) . . . . ? Mg1 Mg2 C11A C12A -107.3(7) . . . . ? Na1 Mg2 C11A C12A 10.8(8) . . . . ? N1 Mg2 C11A Fe2 163.3(16) . . . . ? C11 Mg2 C11A Fe2 99(2) 2_655 . . . ? C1 Mg2 C11A Fe2 39.0(18) . . . . ? C6 Mg2 C11A Fe2 -62.6(17) . . . . ? N1 Mg2 C11A Fe2 -152.2(9) . . . 2_655 ? C11 Mg2 C11A Fe2 144(2) 2_655 . . 2_655 ? C1 Mg2 C11A Fe2 83.6(10) . . . 2_655 ? C6 Mg2 C11A Fe2 -18.1(10) . . . 2_655 ? N1 Mg2 C11A Mg1 -173.32(13) . . . . ? C11 Mg2 C11A Mg1 122.7(16) 2_655 . . . ? C1 Mg2 C11A Mg1 62.4(2) . . . . ? C6 Mg2 C11A Mg1 -39.24(18) . . . . ? C15A C11A C12A C13A 0.4(9) . . . . ? Fe2 C11A C12A C13A 59.7(6) . . . . ? Fe2 C11A C12A C13A 59.2(6) 2_655 . . . ? Mg1 C11A C12A C13A 132.9(6) . . . . ? Mg2 C11A C12A C13A -140.2(6) . . . . ? C15A C11A C12A Fe2 -58.8(5) . . . 2_655 ? Fe2 C11A C12A Fe2 0.5(2) . . . 2_655 ? Mg1 C11A C12A Fe2 73.7(4) . . . 2_655 ? Mg2 C11A C12A Fe2 160.6(6) . . . 2_655 ? C11A C12A C13A C14A 0.1(10) . . . . ? Fe2 C12A C13A C14A 58.9(6) 2_655 . . . ? C11A C12A C13A Fe2 -58.8(6) . . . 2_655 ? C12A C13A C14A C15A -0.5(10) . . . . ? Fe2 C13A C14A C15A 58.4(6) 2_655 . . . ? C12A C13A C14A Fe2 -58.9(6) . . . 2_655 ? C12A C11A C15A C14A -0.7(9) . . . . ? Fe2 C11A C15A C14A -45.1(6) . . . . ? Fe2 C11A C15A C14A -59.7(5) 2_655 . . . ? Mg1 C11A C15A C14A -129.5(6) . . . . ? Mg2 C11A C15A C14A 145.4(5) . . . . ? C12A C11A C15A Fe2 59.0(5) . . . 2_655 ? Fe2 C11A C15A Fe2 14.57(12) . . . 2_655 ? Mg1 C11A C15A Fe2 -69.9(5) . . . 2_655 ? Mg2 C11A C15A Fe2 -154.9(5) . . . 2_655 ? C13A C14A C15A C11A 0.8(9) . . . . ? Fe2 C14A C15A C11A 60.3(5) 2_655 . . . ? C13A C14A C15A Fe2 -59.5(6) . . . 2_655 ? C20 N1 C16 C17 48.5(5) . . . . ? Mg2 N1 C16 C17 -162.7(3) . . . . ? Na1 N1 C16 C17 -70.3(4) . . . . ? C20 N1 C16 C22 165.7(4) . . . . ? Mg2 N1 C16 C22 -45.4(5) . . . . ? Na1 N1 C16 C22 47.0(4) . . . . ? C20 N1 C16 C21 -76.4(5) . . . . ? Mg2 N1 C16 C21 72.5(4) . . . . ? Na1 N1 C16 C21 164.9(3) . . . . ? N1 C16 C17 C18 -52.4(6) . . . . ? C22 C16 C17 C18 -170.2(4) . . . . ? C21 C16 C17 C18 75.3(5) . . . . ? C16 C17 C18 C19 56.6(7) . . . . ? C17 C18 C19 C20 -56.5(6) . . . . ? C16 N1 C20 C24 -166.3(4) . . . . ? Mg2 N1 C20 C24 44.9(4) . . . . ? Na1 N1 C20 C24 -49.3(4) . . . . ? C16 N1 C20 C23 77.5(5) . . . . ? Mg2 N1 C20 C23 -71.3(4) . . . . ? Na1 N1 C20 C23 -165.5(3) . . . . ? C16 N1 C20 C19 -48.7(5) . . . . ? Mg2 N1 C20 C19 162.4(3) . . . . ? Na1 N1 C20 C19 68.3(4) . . . . ? C18 C19 C20 N1 53.3(5) . . . . ? C18 C19 C20 C24 170.3(4) . . . . ? C18 C19 C20 C23 -75.8(5) . . . . ? C25A N2 C25 C30 -97(2) . . . . ? C29 N2 C25 C30 -161.6(7) . . . . ? C29A N2 C25 C30 -168.5(8) . . . . ? Na1 N2 C25 C30 -17.6(8) . . . . ? C25A N2 C25 C31 137(3) . . . . ? C29 N2 C25 C31 71.5(8) . . . . ? C29A N2 C25 C31 64.6(10) . . . . ? Na1 N2 C25 C31 -144.4(6) . . . . ? C29 N2 C25 C26 -50.5(7) . . . . ? C29A N2 C25 C26 -57.4(9) . . . . ? Na1 N2 C25 C26 93.5(5) . . . . ? C30 C25 C26 C27 161.3(8) . . . . ? C31 C25 C26 C27 -75.0(10) . . . . ? N2 C25 C26 C27 51.0(9) . . . . ? C25 C26 C27 C28 -53.3(11) . . . . ? C26 C27 C28 C29 54.2(10) . . . . ? C25A N2 C29 C33 -103.3(11) . . . . ? C29A N2 C29 C33 81.1(14) . . . . ? C25 N2 C29 C33 -88.0(11) . . . . ? Na1 N2 C29 C33 132.8(10) . . . . ? C25A N2 C29 C28 41.1(9) . . . . ? C29A N2 C29 C28 -134.5(14) . . . . ? C25 N2 C29 C28 56.4(7) . . . . ? Na1 N2 C29 C28 -82.8(7) . . . . ? C25A N2 C29 C32 156.7(7) . . . . ? C29A N2 C29 C32 -18.9(10) . . . . ? C25 N2 C29 C32 172.1(5) . . . . ? Na1 N2 C29 C32 32.8(7) . . . . ? C27 C28 C29 C33 80.5(14) . . . . ? C27 C28 C29 N2 -58.7(9) . . . . ? C27 C28 C29 C32 -167.5(7) . . . . ? C29 N2 C25A C30A -82.1(10) . . . . ? C29A N2 C25A C30A -79.6(12) . . . . ? C25 N2 C25A C30A 159(3) . . . . ? Na1 N2 C25A C30A 51.3(10) . . . . ? C29 N2 C25A C26A 42.5(11) . . . . ? C29A N2 C25A C26A 45.0(13) . . . . ? C25 N2 C25A C26A -77(2) . . . . ? Na1 N2 C25A C26A 175.9(8) . . . . ? C29 N2 C25A C31A 162.4(7) . . . . ? C29A N2 C25A C31A 164.9(8) . . . . ? C25 N2 C25A C31A 43.1(19) . . . . ? Na1 N2 C25A C31A -64.2(9) . . . . ? C29 N2 C25A Na1 -133.4(5) . . . . ? C29A N2 C25A Na1 -130.9(9) . . . . ? C25 N2 C25A Na1 107(2) . . . . ? N1 Na1 C25A N2 137.6(4) . . . . ? C1 Na1 C25A N2 -78.9(6) . . . . ? C5 Na1 C25A N2 -49.8(6) . . . . ? Mg2 Na1 C25A N2 -120.0(7) . . . . ? C2 Na1 C25A N2 -94.8(6) . . . . ? N2 Na1 C25A C30A -133.1(10) . . . . ? N1 Na1 C25A C30A 4.4(9) . . . . ? C1 Na1 C25A C30A 147.9(7) . . . . ? C5 Na1 C25A C30A 177.1(7) . . . . ? C2 Na1 C25A C30A 132.0(7) . . . . ? N2 Na1 C25A C26A -9.9(19) . . . . ? N2 Na1 C25A C31A 117.8(9) . . . . ? N1 Na1 C25A C31A -104.6(7) . . . . ? C1 Na1 C25A C31A 38.9(7) . . . . ? C5 Na1 C25A C31A 68.0(6) . . . . ? C2 Na1 C25A C31A 22.9(6) . . . . ? N2 C25A C26A C27A -46.0(15) . . . . ? C30A C25A C26A C27A 79.4(14) . . . . ? C31A C25A C26A C27A -160.6(11) . . . . ? C25A C26A C27A C28A 63.8(14) . . . . ? C26A C27A C28A C29A -65.6(12) . . . . ? C25A N2 C29A C33A 83.3(14) . . . . ? C29 N2 C29A C33A 88.9(15) . . . . ? C25 N2 C29A C33A 103.7(13) . . . . ? Na1 N2 C29A C33A -48.7(12) . . . . ? C25A N2 C29A C32A -161.0(10) . . . . ? C29 N2 C29A C32A -155.4(16) . . . . ? C25 N2 C29A C32A -140.6(9) . . . . ? Na1 N2 C29A C32A 67.0(9) . . . . ? C25A N2 C29A C28A -48.6(11) . . . . ? C29 N2 C29A C28A -43.1(10) . . . . ? C25 N2 C29A C28A -28.3(10) . . . . ? Na1 N2 C29A C28A 179.4(5) . . . . ? C27A C28A C29A C33A -76.0(15) . . . . ? C27A C28A C29A C32A 167.4(10) . . . . ? C27A C28A C29A N2 52.3(9) . . . . ? _refine_diff_density_max 0.681 _refine_diff_density_min -0.510 _refine_diff_density_rms 0.067 #===END #-------------------------------------------------------------------------- #---------------------------COMPOUND 2------------------------------------- #-------------------------------------------------------------------------- data_m67 _database_code_CSD 165405 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C65 H78 Fe3 Li2 Mg3 N4' _chemical_formula_weight 1169.67 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' 'Mg' 'Mg' 0.0486 0.0363 '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' 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Li' 'Li' -0.0003 0.0001 '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 TRICLINIC _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.402(5) _cell_length_b 16.5524(15) _cell_length_c 11.622(3) _cell_angle_alpha 98.651(11) _cell_angle_beta 100.01(2) _cell_angle_gamma 94.796(14) _cell_volume 2866.3(11) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.14 _cell_measurement_theta_max 15.19 _exptl_crystal_description fragment _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.355 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 0.826 _exptl_absorpt_correction_type 'psi-scans' _exptl_absorpt_correction_T_min 0.934 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method '\w/2\q' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 9368 _diffrn_reflns_av_R_equivalents 0.0432 _diffrn_reflns_av_sigmaI/netI 0.0894 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 24.00 _reflns_number_total 8991 _reflns_number_gt 6837 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'MSC/Rigaku Diffractometer control' _computing_cell_refinement 'MSC/Rigaku Diffractometer control' _computing_data_reduction 'texsan' _computing_structure_solution 'SIR' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'zortep' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; The toluene sovent molecule was modeled isotropically and as disordered over two sites. The occupencies of these were refined. 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 w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0299P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8991 _refine_ls_number_parameters 696 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0816 _refine_ls_R_factor_gt 0.0499 _refine_ls_wR_factor_ref 0.1350 _refine_ls_wR_factor_gt 0.1251 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.47545(3) -0.02213(3) 0.25425(5) 0.01561(15) Uani 1 d . . . Fe2 Fe 0.14914(4) 0.01746(3) 0.39119(5) 0.01563(15) Uani 1 d . . . Fe3 Fe 0.19180(4) -0.01085(3) -0.07879(5) 0.01565(15) Uani 1 d . . . Mg1 Mg 0.32809(8) 0.15973(7) 0.24875(11) 0.0154(3) Uani 1 d . . . Mg2 Mg 0.26432(8) -0.00167(7) 0.21761(11) 0.0176(3) Uani 1 d . . . Mg3 Mg 0.21265(8) -0.16610(7) 0.13587(11) 0.0158(3) Uani 1 d . . . N1 N 0.3745(2) 0.28376(18) 0.2843(3) 0.0207(7) Uani 1 d . . . N2 N 0.6235(3) 0.2945(2) 0.3605(4) 0.0423(11) Uani 1 d . . . N3 N 0.1722(2) -0.29273(18) 0.0987(3) 0.0197(7) Uani 1 d . . . N4 N 0.0592(3) -0.3308(2) -0.2219(3) 0.0297(9) Uani 1 d . . . C1 C 0.4516(2) 0.1031(2) 0.2777(3) 0.0181(8) Uani 1 d . . . C2 C 0.5135(3) 0.0847(2) 0.1996(3) 0.0202(9) Uani 1 d . . . H2 H 0.5051 0.0936 0.1198 0.024 Uiso 1 calc R . . C3 C 0.5888(3) 0.0515(2) 0.2572(4) 0.0217(9) Uani 1 d . . . H3 H 0.6379 0.0354 0.2236 0.026 Uiso 1 calc R . . C4 C 0.5761(3) 0.0472(2) 0.3740(4) 0.0216(9) Uani 1 d . . . H4 H 0.6151 0.0271 0.4331 0.026 Uiso 1 calc R . . C5 C 0.4946(3) 0.0785(2) 0.3872(3) 0.0189(8) Uani 1 d . . . H5 H 0.4711 0.0829 0.4580 0.023 Uiso 1 calc R . . C6 C 0.3542(2) -0.0989(2) 0.1958(3) 0.0181(8) Uani 1 d . . . C7 C 0.4082(3) -0.1216(2) 0.2993(3) 0.0187(8) Uani 1 d . . . H7 H 0.3894 -0.1237 0.3726 0.022 Uiso 1 calc R . . C8 C 0.4919(3) -0.1402(2) 0.2765(4) 0.0225(9) Uani 1 d . . . H8 H 0.5382 -0.1561 0.3310 0.027 Uiso 1 calc R . . C9 C 0.4949(3) -0.1308(2) 0.1579(4) 0.0213(9) Uani 1 d . . . H9 H 0.5429 -0.1400 0.1179 0.026 Uiso 1 calc R . . C10 C 0.4121(2) -0.1051(2) 0.1099(3) 0.0176(8) Uani 1 d . . . H10 H 0.3969 -0.0935 0.0318 0.021 Uiso 1 calc R . . C11 C 0.2408(3) 0.1075(2) 0.3594(3) 0.0162(8) Uani 1 d . . . C12 C 0.2569(3) 0.0970(2) 0.4828(3) 0.0198(9) Uani 1 d . . . H12 H 0.3110 0.0830 0.5238 0.024 Uiso 1 calc R . . C13 C 0.1805(3) 0.1105(2) 0.5344(3) 0.0208(9) Uani 1 d . . . H13 H 0.1751 0.1063 0.6135 0.025 Uiso 1 calc R . . C14 C 0.1145(3) 0.1313(2) 0.4463(4) 0.0223(9) Uani 1 d . . . H14 H 0.0569 0.1440 0.4556 0.027 Uiso 1 calc R . . C15 C 0.1503(3) 0.1296(2) 0.3408(4) 0.0196(9) Uani 1 d . . . H15 H 0.1193 0.1413 0.2682 0.023 Uiso 1 calc R . . C16 C 0.1581(3) -0.0873(2) 0.2719(3) 0.0183(8) Uani 1 d . . . C17 C 0.1776(3) -0.0998(2) 0.3951(3) 0.0204(9) Uani 1 d . . . H17 H 0.2319 -0.1158 0.4326 0.024 Uiso 1 calc R . . C18 C 0.1041(3) -0.0848(2) 0.4513(4) 0.0209(9) Uani 1 d . . . H18 H 0.1012 -0.0887 0.5313 0.025 Uiso 1 calc R . . C19 C 0.0363(3) -0.0629(2) 0.3668(3) 0.0187(8) Uani 1 d . . . H19 H -0.0204 -0.0492 0.3794 0.022 Uiso 1 calc R . . C20 C 0.0692(3) -0.0653(2) 0.2587(3) 0.0177(8) Uani 1 d . . . H20 H 0.0363 -0.0537 0.1871 0.021 Uiso 1 calc R . . C21 C 0.2541(2) 0.0737(2) 0.0743(3) 0.0176(8) Uani 1 d . . . C22 C 0.3065(3) 0.0676(2) -0.0173(3) 0.0189(8) Uani 1 d . . . H22 H 0.3650 0.0520 -0.0084 0.023 Uiso 1 calc R . . C23 C 0.2584(3) 0.0883(2) -0.1234(3) 0.0197(9) Uani 1 d . . . H23 H 0.2792 0.0891 -0.1955 0.024 Uiso 1 calc R . . C24 C 0.1751(3) 0.1073(2) -0.1023(4) 0.0220(9) Uani 1 d . . . H24 H 0.1293 0.1232 -0.1574 0.026 Uiso 1 calc R . . C25 C 0.1714(3) 0.0985(2) 0.0168(3) 0.0187(8) Uani 1 d . . . H25 H 0.1218 0.1075 0.0536 0.022 Uiso 1 calc R . . C26 C 0.1694(3) -0.1302(2) -0.0375(3) 0.0202(9) Uani 1 d . . . C27 C 0.2216(3) -0.1280(2) -0.1298(3) 0.0194(9) Uani 1 d . . . H27 H 0.2792 -0.1452 -0.1254 0.023 Uiso 1 calc R . . C28 C 0.1754(3) -0.0970(2) -0.2276(3) 0.0199(9) Uani 1 d . . . H28 H 0.1965 -0.0894 -0.2978 0.024 Uiso 1 calc R . . C29 C 0.0913(3) -0.0793(2) -0.2005(3) 0.0217(9) Uani 1 d . . . H29 H 0.0457 -0.0582 -0.2496 0.026 Uiso 1 calc R . . C30 C 0.0887(3) -0.0991(2) -0.0859(4) 0.0220(9) Uani 1 d . . . H30 H 0.0400 -0.0927 -0.0465 0.026 Uiso 1 calc R . . C31 C 0.3637(3) 0.3308(2) 0.3993(4) 0.0251(9) Uani 1 d . . . C32 C 0.4107(3) 0.4195(2) 0.4241(4) 0.0343(11) Uani 1 d . . . H32A H 0.3945 0.4501 0.4957 0.041 Uiso 1 calc R . . H32B H 0.4758 0.4179 0.4399 0.041 Uiso 1 calc R . . C33 C 0.3855(3) 0.4641(2) 0.3204(4) 0.0366(12) Uani 1 d . . . H33A H 0.3214 0.4707 0.3091 0.044 Uiso 1 calc R . . H33B H 0.4191 0.5195 0.3371 0.044 Uiso 1 calc R . . C34 C 0.4058(3) 0.4157(2) 0.2086(4) 0.0356(11) Uani 1 d . . . H34A H 0.4707 0.4139 0.2179 0.043 Uiso 1 calc R . . H34B H 0.3868 0.4443 0.1411 0.043 Uiso 1 calc R . . C35 C 0.3587(3) 0.3268(3) 0.1805(4) 0.0312(11) Uani 1 d . . . C36 C 0.4088(3) 0.2859(3) 0.4957(4) 0.0352(11) Uani 1 d . . . H36A H 0.3789 0.2299 0.4849 0.053 Uiso 1 calc R . . H36B H 0.4049 0.3156 0.5739 0.053 Uiso 1 calc R . . H36C H 0.4712 0.2836 0.4898 0.053 Uiso 1 calc R . . C37 C 0.2672(3) 0.3349(3) 0.4163(5) 0.0380(12) Uani 1 d . . . H37A H 0.2379 0.3690 0.3627 0.057 Uiso 1 calc R . . H37B H 0.2667 0.3591 0.4985 0.057 Uiso 1 calc R . . H37C H 0.2355 0.2793 0.3986 0.057 Uiso 1 calc R . . C38 C 0.3998(4) 0.2789(3) 0.0835(4) 0.0482(14) Uani 1 d . . . H38A H 0.4637 0.2797 0.1119 0.072 Uiso 1 calc R . . H38B H 0.3900 0.3046 0.0124 0.072 Uiso 1 calc R . . H38C H 0.3719 0.2219 0.0644 0.072 Uiso 1 calc R . . C39 C 0.2602(3) 0.3284(3) 0.1273(5) 0.0491(15) Uani 1 d . . . H39A H 0.2297 0.2724 0.1111 0.074 Uiso 1 calc R . . H39B H 0.2555 0.3507 0.0532 0.074 Uiso 1 calc R . . H39C H 0.2328 0.3631 0.1836 0.074 Uiso 1 calc R . . C40 C 0.6880(3) 0.2483(3) 0.3811(4) 0.0370(12) Uani 1 d . . . H40 H 0.6733 0.1904 0.3686 0.044 Uiso 1 calc R . . C41 C 0.7762(3) 0.2799(3) 0.4200(4) 0.0392(12) Uani 1 d . . . H41 H 0.8205 0.2439 0.4329 0.047 Uiso 1 calc R . . C42 C 0.7987(3) 0.3617(3) 0.4394(4) 0.0345(11) Uani 1 d . . . H42 H 0.8590 0.3845 0.4646 0.041 Uiso 1 calc R . . C43 C 0.7337(4) 0.4104(3) 0.4223(7) 0.074(2) Uani 1 d . . . H43 H 0.7469 0.4685 0.4369 0.089 Uiso 1 calc R . . C44 C 0.6485(4) 0.3750(3) 0.3836(8) 0.089(3) Uani 1 d . . . H44 H 0.6036 0.4105 0.3723 0.107 Uiso 1 calc R . . C45 C 0.2460(3) -0.3444(2) 0.1084(4) 0.0280(10) Uani 1 d . . . C46 C 0.2134(3) -0.4369(3) 0.0652(5) 0.0363(12) Uani 1 d . . . H46A H 0.1936 -0.4464 -0.0220 0.044 Uiso 1 calc R . . H46B H 0.2637 -0.4693 0.0834 0.044 Uiso 1 calc R . . C47 C 0.1383(3) -0.4670(2) 0.1212(4) 0.0329(11) Uani 1 d . . . H47A H 0.1588 -0.4626 0.2078 0.040 Uiso 1 calc R . . H47B H 0.1178 -0.5255 0.0876 0.040 Uiso 1 calc R . . C48 C 0.0625(3) -0.4149(2) 0.0969(4) 0.0275(10) Uani 1 d . . . H48A H 0.0140 -0.4331 0.1363 0.033 Uiso 1 calc R . . H48B H 0.0390 -0.4239 0.0106 0.033 Uiso 1 calc R . . C49 C 0.0910(3) -0.3224(2) 0.1410(4) 0.0231(9) Uani 1 d . . . C50 C 0.3066(3) -0.3190(3) 0.0262(5) 0.0376(12) Uani 1 d . . . H50A H 0.2731 -0.3277 -0.0553 0.056 Uiso 1 calc R . . H50B H 0.3565 -0.3522 0.0299 0.056 Uiso 1 calc R . . H50C H 0.3292 -0.2607 0.0510 0.056 Uiso 1 calc R . . C51 C 0.3026(3) -0.3345(3) 0.2349(4) 0.0389(12) Uani 1 d . . . H51A H 0.3215 -0.2760 0.2653 0.058 Uiso 1 calc R . . H51B H 0.3549 -0.3641 0.2322 0.058 Uiso 1 calc R . . H51C H 0.2670 -0.3571 0.2873 0.058 Uiso 1 calc R . . C52 C 0.0992(3) -0.3061(3) 0.2774(4) 0.0331(11) Uani 1 d . . . H52A H 0.1423 -0.3398 0.3131 0.050 Uiso 1 calc R . . H52B H 0.0413 -0.3204 0.2976 0.050 Uiso 1 calc R . . H52C H 0.1191 -0.2478 0.3078 0.050 Uiso 1 calc R . . C53 C 0.0151(3) -0.2755(3) 0.0897(4) 0.0288(10) Uani 1 d . . . H53A H 0.0314 -0.2163 0.1162 0.043 Uiso 1 calc R . . H53B H -0.0391 -0.2928 0.1173 0.043 Uiso 1 calc R . . H53C H 0.0046 -0.2877 0.0029 0.043 Uiso 1 calc R . . C54 C 0.0411(3) -0.4132(3) -0.2431(4) 0.0332(11) Uani 1 d . . . H54 H 0.0695 -0.4434 -0.1870 0.040 Uiso 1 calc R . . C55 C -0.0160(3) -0.4560(3) -0.3416(4) 0.0331(11) Uani 1 d . . . H55 H -0.0275 -0.5142 -0.3521 0.040 Uiso 1 calc R . . C56 C -0.0567(3) -0.4130(3) -0.4251(4) 0.0345(11) Uani 1 d . . . H56 H -0.0963 -0.4409 -0.4942 0.041 Uiso 1 calc R . . C57 C -0.0382(3) -0.3285(3) -0.4057(4) 0.0367(11) Uani 1 d . . . H57 H -0.0644 -0.2972 -0.4617 0.044 Uiso 1 calc R . . C58 C 0.0190(3) -0.2905(3) -0.3037(4) 0.0337(11) Uani 1 d . . . H58 H 0.0305 -0.2322 -0.2908 0.040 Uiso 1 calc R . . C59 C -0.3574(5) -0.3821(4) 0.2013(6) 0.0324(19) Uiso 0.677(8) d P A 1 C60 C -0.2965(6) -0.3098(5) 0.2291(7) 0.0389(19) Uiso 0.677(8) d P A 1 H60 H -0.3197 -0.2585 0.2270 0.047 Uiso 0.677(8) calc PR A 1 C61 C -0.2069(7) -0.3089(6) 0.2585(8) 0.044(3) Uiso 0.677(8) d P A 1 H61 H -0.1677 -0.2594 0.2765 0.052 Uiso 0.677(8) calc PR A 1 C62 C -0.1757(6) -0.3884(5) 0.2603(7) 0.045(2) Uiso 0.677(8) d P A 1 H62 H -0.1138 -0.3919 0.2794 0.054 Uiso 0.677(8) calc PR A 1 C63 C -0.2323(5) -0.4577(5) 0.2356(7) 0.047(2) Uiso 0.677(8) d P A 1 H63 H -0.2100 -0.5093 0.2385 0.057 Uiso 0.677(8) calc PR A 1 C64 C -0.3212(6) -0.4546(5) 0.2065(8) 0.043(2) Uiso 0.677(8) d P A 1 H64 H -0.3597 -0.5046 0.1891 0.052 Uiso 0.677(8) calc PR A 1 C65 C -0.4545(6) -0.3786(7) 0.1699(9) 0.051(2) Uiso 0.677(8) d P A 1 H65A H -0.4662 -0.3212 0.1712 0.077 Uiso 0.677(8) calc PR A 1 H65B H -0.4841 -0.4022 0.2273 0.077 Uiso 0.677(8) calc PR A 1 H65C H -0.4772 -0.4100 0.0903 0.077 Uiso 0.677(8) calc PR A 1 C66 C -0.2807(13) -0.3524(13) 0.2199(17) 0.055(5) Uiso 0.323(8) d P A 2 C67 C -0.3449(12) -0.3049(9) 0.2253(13) 0.036(4) Uiso 0.323(8) d P A 2 H67 H -0.3307 -0.2477 0.2548 0.043 Uiso 0.323(8) calc PR A 2 C68 C -0.4361(13) -0.3387(12) 0.1871(17) 0.053(5) Uiso 0.323(8) d P A 2 H68 H -0.4827 -0.3050 0.1931 0.064 Uiso 0.323(8) calc PR A 2 C69 C -0.4542(12) -0.4210(12) 0.1416(16) 0.048(5) Uiso 0.323(8) d P A 2 H69 H -0.5140 -0.4445 0.1135 0.057 Uiso 0.323(8) calc PR A 2 C70 C -0.3880(13) -0.4687(12) 0.1366(16) 0.057(5) Uiso 0.323(8) d P A 2 H70 H -0.4015 -0.5261 0.1091 0.069 Uiso 0.323(8) calc PR A 2 C71 C -0.3029(16) -0.4357(14) 0.170(2) 0.069(6) Uiso 0.323(8) d P A 2 H71 H -0.2569 -0.4694 0.1599 0.083 Uiso 0.323(8) calc PR A 2 C72 C -0.1854(15) -0.3266(15) 0.264(2) 0.054(7) Uiso 0.323(8) d P A 2 H72A H -0.1521 -0.3739 0.2498 0.081 Uiso 0.323(8) calc PR A 2 H72B H -0.1751 -0.3050 0.3486 0.081 Uiso 0.323(8) calc PR A 2 H72C H -0.1656 -0.2837 0.2213 0.081 Uiso 0.323(8) calc PR A 2 Li1 Li 0.4949(5) 0.2409(4) 0.3091(7) 0.0319(17) Uani 1 d . . . Li2 Li 0.1331(5) -0.2668(4) -0.0662(7) 0.0327(18) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0107(3) 0.0151(3) 0.0197(3) 0.0021(2) 0.0011(2) -0.0012(2) Fe2 0.0139(3) 0.0160(3) 0.0167(3) 0.0028(2) 0.0033(2) -0.0007(2) Fe3 0.0124(3) 0.0159(3) 0.0168(3) 0.0028(2) -0.0007(2) -0.0015(2) Mg1 0.0126(7) 0.0142(6) 0.0182(7) 0.0027(5) 0.0014(5) -0.0013(5) Mg2 0.0182(7) 0.0137(6) 0.0202(7) 0.0020(5) 0.0048(6) -0.0021(5) Mg3 0.0127(7) 0.0141(6) 0.0190(7) 0.0017(5) 0.0010(5) -0.0019(5) N1 0.0226(19) 0.0133(17) 0.0250(19) 0.0057(14) 0.0014(15) -0.0029(14) N2 0.024(2) 0.029(2) 0.070(3) 0.003(2) 0.006(2) -0.0045(17) N3 0.0178(18) 0.0120(16) 0.0290(19) 0.0052(14) 0.0047(15) -0.0033(13) N4 0.037(2) 0.025(2) 0.024(2) -0.0009(16) 0.0047(17) -0.0051(16) C1 0.0115(19) 0.0133(19) 0.026(2) 0.0017(16) -0.0013(16) -0.0033(15) C2 0.020(2) 0.017(2) 0.021(2) 0.0018(16) 0.0011(17) -0.0002(16) C3 0.017(2) 0.017(2) 0.031(2) -0.0009(17) 0.0062(18) 0.0009(16) C4 0.015(2) 0.018(2) 0.028(2) 0.0042(17) -0.0054(17) -0.0015(16) C5 0.017(2) 0.019(2) 0.019(2) 0.0000(16) 0.0015(17) -0.0011(16) C6 0.014(2) 0.019(2) 0.020(2) 0.0030(16) 0.0015(16) -0.0052(16) C7 0.019(2) 0.016(2) 0.020(2) 0.0046(16) 0.0014(17) -0.0040(16) C8 0.020(2) 0.014(2) 0.031(2) 0.0043(17) -0.0039(18) -0.0013(16) C9 0.013(2) 0.015(2) 0.036(2) -0.0018(17) 0.0072(18) 0.0030(15) C10 0.016(2) 0.017(2) 0.017(2) -0.0011(15) 0.0020(16) -0.0026(16) C11 0.017(2) 0.0090(18) 0.022(2) 0.0022(15) 0.0038(16) -0.0028(15) C12 0.016(2) 0.017(2) 0.021(2) -0.0020(16) -0.0025(17) -0.0043(16) C13 0.021(2) 0.019(2) 0.019(2) -0.0053(16) 0.0044(17) -0.0044(16) C14 0.022(2) 0.017(2) 0.029(2) -0.0005(17) 0.0092(18) 0.0010(16) C15 0.020(2) 0.0137(19) 0.025(2) 0.0046(16) 0.0020(17) -0.0010(16) C16 0.019(2) 0.017(2) 0.017(2) -0.0013(16) 0.0021(16) -0.0029(16) C17 0.018(2) 0.016(2) 0.026(2) 0.0038(16) 0.0026(17) -0.0008(16) C18 0.021(2) 0.019(2) 0.023(2) 0.0090(17) 0.0048(18) -0.0015(17) C19 0.014(2) 0.015(2) 0.024(2) 0.0017(16) 0.0020(17) -0.0041(16) C20 0.019(2) 0.0144(19) 0.018(2) 0.0001(15) 0.0018(16) -0.0024(15) C21 0.015(2) 0.0152(19) 0.019(2) -0.0015(16) 0.0017(16) -0.0040(15) C22 0.015(2) 0.017(2) 0.024(2) 0.0032(16) 0.0027(17) -0.0006(16) C23 0.025(2) 0.016(2) 0.018(2) 0.0041(16) 0.0033(17) -0.0024(16) C24 0.023(2) 0.015(2) 0.025(2) 0.0036(16) -0.0044(18) 0.0029(16) C25 0.015(2) 0.014(2) 0.026(2) 0.0016(16) 0.0025(17) 0.0023(16) C26 0.021(2) 0.015(2) 0.023(2) 0.0037(16) 0.0014(17) -0.0034(16) C27 0.019(2) 0.017(2) 0.019(2) 0.0004(16) -0.0005(17) 0.0018(16) C28 0.022(2) 0.020(2) 0.015(2) -0.0016(16) 0.0020(17) -0.0036(17) C29 0.023(2) 0.018(2) 0.020(2) 0.0012(17) -0.0045(17) 0.0002(17) C30 0.014(2) 0.022(2) 0.027(2) 0.0004(17) 0.0010(17) -0.0043(16) C31 0.021(2) 0.017(2) 0.032(2) -0.0017(17) -0.0004(19) -0.0036(17) C32 0.033(3) 0.017(2) 0.046(3) -0.004(2) 0.000(2) -0.0026(19) C33 0.032(3) 0.013(2) 0.061(3) 0.004(2) 0.003(2) -0.0054(18) C34 0.043(3) 0.016(2) 0.047(3) 0.014(2) 0.002(2) -0.005(2) C35 0.039(3) 0.019(2) 0.035(3) 0.0097(19) 0.002(2) -0.0019(19) C36 0.044(3) 0.028(2) 0.029(2) -0.0031(19) 0.004(2) -0.006(2) C37 0.033(3) 0.024(2) 0.056(3) -0.005(2) 0.019(2) 0.002(2) C38 0.086(4) 0.033(3) 0.031(3) 0.012(2) 0.023(3) -0.003(3) C39 0.050(3) 0.027(3) 0.057(3) 0.011(2) -0.025(3) -0.005(2) C40 0.033(3) 0.025(2) 0.049(3) 0.003(2) 0.003(2) -0.004(2) C41 0.026(3) 0.030(3) 0.056(3) 0.000(2) -0.001(2) 0.000(2) C42 0.022(2) 0.034(3) 0.044(3) 0.001(2) 0.004(2) -0.006(2) C43 0.037(3) 0.019(3) 0.156(7) 0.009(3) 0.001(4) -0.008(2) C44 0.025(3) 0.026(3) 0.207(9) 0.003(4) 0.010(4) 0.003(2) C45 0.022(2) 0.019(2) 0.038(3) 0.0048(19) -0.0062(19) -0.0007(17) C46 0.027(3) 0.022(2) 0.056(3) 0.007(2) -0.003(2) 0.0021(19) C47 0.038(3) 0.015(2) 0.041(3) 0.0069(19) -0.004(2) -0.0058(19) C48 0.025(2) 0.021(2) 0.033(2) 0.0062(19) 0.0001(19) -0.0068(18) C49 0.023(2) 0.019(2) 0.026(2) 0.0078(17) 0.0043(18) -0.0072(17) C50 0.027(3) 0.023(2) 0.063(3) 0.000(2) 0.015(2) 0.0066(19) C51 0.030(3) 0.024(2) 0.057(3) 0.012(2) -0.009(2) -0.003(2) C52 0.037(3) 0.031(2) 0.030(3) 0.006(2) 0.010(2) -0.014(2) C53 0.022(2) 0.026(2) 0.039(3) 0.0050(19) 0.008(2) -0.0016(18) C54 0.041(3) 0.026(2) 0.030(3) 0.0039(19) 0.004(2) -0.005(2) C55 0.039(3) 0.027(2) 0.031(3) -0.002(2) 0.006(2) -0.004(2) C56 0.025(2) 0.035(3) 0.035(3) -0.011(2) 0.002(2) -0.008(2) C57 0.029(3) 0.033(3) 0.046(3) 0.006(2) 0.001(2) 0.007(2) C58 0.030(3) 0.023(2) 0.041(3) -0.007(2) 0.002(2) -0.0066(19) Li1 0.015(4) 0.020(4) 0.058(5) 0.003(3) 0.006(3) -0.004(3) Li2 0.042(5) 0.019(4) 0.033(4) -0.005(3) 0.007(4) -0.007(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 Fe1 C4 2.033(4) . ? Fe1 C3 2.036(4) . ? Fe1 C8 2.040(4) . ? Fe1 C2 2.041(4) . ? Fe1 C10 2.041(4) . ? Fe1 C9 2.045(4) . ? Fe1 C7 2.055(4) . ? Fe1 C5 2.058(4) . ? Fe1 C6 2.113(4) . ? Fe1 C1 2.120(4) . ? Fe1 Mg2 3.2583(17) . ? Fe2 C15 2.028(4) . ? Fe2 C17 2.031(4) . ? Fe2 C18 2.040(4) . ? Fe2 C14 2.041(4) . ? Fe2 C20 2.047(4) . ? Fe2 C19 2.050(4) . ? Fe2 C13 2.050(4) . ? Fe2 C12 2.054(4) . ? Fe2 C16 2.081(4) . ? Fe2 C11 2.085(4) . ? Fe2 Mg2 2.9091(15) . ? Fe3 C28 2.033(4) . ? Fe3 C29 2.036(4) . ? Fe3 C23 2.043(4) . ? Fe3 C24 2.046(4) . ? Fe3 C30 2.048(4) . ? Fe3 C22 2.054(4) . ? Fe3 C25 2.054(4) . ? Fe3 C27 2.054(4) . ? Fe3 C21 2.116(4) . ? Fe3 C26 2.117(4) . ? Mg1 N1 2.072(3) . ? Mg1 C1 2.187(4) . ? Mg1 C11 2.224(4) . ? Mg1 C21 2.344(4) . ? Mg1 Mg2 2.7165(17) . ? Mg1 Li1 2.723(7) . ? Mg2 C21 2.219(4) . ? Mg2 C6 2.224(4) . ? Mg2 C16 2.307(4) . ? Mg2 C11 2.352(4) . ? Mg2 Mg3 2.7461(17) . ? Mg3 N3 2.094(3) . ? Mg3 C26 2.194(4) . ? Mg3 C16 2.221(4) . ? Mg3 C6 2.304(4) . ? Mg3 Li2 2.697(7) . ? N1 C31 1.485(5) . ? N1 C35 1.485(5) . ? N1 Li1 2.031(8) . ? N2 C40 1.314(6) . ? N2 C44 1.328(6) . ? N2 Li1 2.050(8) . ? N3 C45 1.478(5) . ? N3 C49 1.494(5) . ? N3 Li2 2.027(8) . ? N4 C58 1.338(6) . ? N4 C54 1.345(5) . ? N4 Li2 2.049(8) . ? C1 C2 1.445(6) . ? C1 C5 1.459(5) . ? C1 Li1 2.279(8) . ? C2 C3 1.429(5) . ? C2 Li1 2.765(8) . ? C2 H2 0.9500 . ? C3 C4 1.415(6) . ? C3 H3 0.9500 . ? C4 C5 1.421(6) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.448(5) . ? C6 C7 1.456(5) . ? C7 C8 1.411(6) . ? C7 H7 0.9500 . ? C8 C9 1.419(6) . ? C8 H8 0.9500 . ? C9 C10 1.426(5) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.452(5) . ? C11 C15 1.459(5) . ? C12 C13 1.429(6) . ? C12 H12 0.9500 . ? C13 C14 1.416(6) . ? C13 H13 0.9500 . ? C14 C15 1.425(5) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C20 1.436(5) . ? C16 C17 1.460(5) . ? C17 C18 1.423(6) . ? C17 H17 0.9500 . ? C18 C19 1.415(5) . ? C18 H18 0.9500 . ? C19 C20 1.431(5) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.440(5) . ? C21 C25 1.453(5) . ? C22 C23 1.428(5) . ? C22 H22 0.9500 . ? C23 C24 1.399(6) . ? C23 H23 0.9500 . ? C24 C25 1.423(6) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C30 1.441(6) . ? C26 C27 1.451(6) . ? C26 Li2 2.243(8) . ? C27 C28 1.421(5) . ? C27 H27 0.9500 . ? C28 C29 1.429(6) . ? C28 H28 0.9500 . ? C29 C30 1.425(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C36 1.535(6) . ? C31 C37 1.539(6) . ? C31 C32 1.544(5) . ? C32 C33 1.517(6) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.516(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.546(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C38 1.537(7) . ? C35 C39 1.540(7) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.386(6) . ? C40 H40 0.9500 . ? C41 C42 1.345(6) . ? C41 H41 0.9500 . ? C42 C43 1.344(7) . ? C42 H42 0.9500 . ? C43 C44 1.361(8) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C50 1.525(6) . ? C45 C46 1.549(6) . ? C45 C51 1.551(6) . ? C46 C47 1.509(6) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.522(6) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.540(5) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C53 1.541(6) . ? C49 C52 1.548(6) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.374(6) . ? C54 H54 0.9500 . ? C55 C56 1.383(6) . ? C55 H55 0.9500 . ? C56 C57 1.379(6) . ? C56 H56 0.9500 . ? C57 C58 1.377(6) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C64 1.369(11) . ? C59 C60 1.417(11) . ? C59 C65 1.485(11) . ? C60 C61 1.360(14) . ? C60 H60 0.9500 . ? C61 C62 1.439(13) . ? C61 H61 0.9500 . ? C62 C63 1.343(11) . ? C62 H62 0.9500 . ? C63 C64 1.360(12) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.32(3) . ? C66 C71 1.40(3) . ? C66 C72 1.47(3) . ? C67 C68 1.44(3) . ? C67 H67 0.9500 . ? C68 C69 1.37(3) . ? C68 H68 0.9500 . ? C69 C70 1.34(2) . ? C69 H69 0.9500 . ? C70 C71 1.34(3) . ? C70 H70 0.9500 . ? C71 H71 0.9500 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 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 C4 Fe1 C3 40.72(16) . . ? C4 Fe1 C8 104.35(16) . . ? C3 Fe1 C8 115.50(16) . . ? C4 Fe1 C2 68.24(16) . . ? C3 Fe1 C2 41.05(15) . . ? C8 Fe1 C2 151.70(16) . . ? C4 Fe1 C10 159.56(16) . . ? C3 Fe1 C10 123.70(16) . . ? C8 Fe1 C10 68.14(16) . . ? C2 Fe1 C10 108.84(15) . . ? C4 Fe1 C9 121.25(16) . . ? C3 Fe1 C9 102.83(16) . . ? C8 Fe1 C9 40.64(16) . . ? C2 Fe1 C9 118.28(16) . . ? C10 Fe1 C9 40.84(15) . . ? C4 Fe1 C7 120.06(16) . . ? C3 Fe1 C7 151.95(16) . . ? C8 Fe1 C7 40.29(16) . . ? C2 Fe1 C7 166.68(16) . . ? C10 Fe1 C7 67.27(15) . . ? C9 Fe1 C7 67.81(16) . . ? C4 Fe1 C5 40.66(15) . . ? C3 Fe1 C5 68.09(16) . . ? C8 Fe1 C5 125.88(16) . . ? C2 Fe1 C5 67.08(15) . . ? C10 Fe1 C5 158.59(15) . . ? C9 Fe1 C5 160.28(16) . . ? C7 Fe1 C5 111.54(15) . . ? C4 Fe1 C6 156.47(15) . . ? C3 Fe1 C6 162.71(16) . . ? C8 Fe1 C6 69.37(15) . . ? C2 Fe1 C6 127.88(15) . . ? C10 Fe1 C6 40.74(15) . . ? C9 Fe1 C6 69.50(15) . . ? C7 Fe1 C6 40.86(14) . . ? C5 Fe1 C6 123.89(15) . . ? C4 Fe1 C1 69.77(15) . . ? C3 Fe1 C1 69.83(15) . . ? C8 Fe1 C1 164.70(16) . . ? C2 Fe1 C1 40.60(15) . . ? C10 Fe1 C1 122.11(15) . . ? C9 Fe1 C1 154.50(16) . . ? C7 Fe1 C1 129.54(15) . . ? C5 Fe1 C1 40.85(15) . . ? C6 Fe1 C1 110.10(15) . . ? C4 Fe1 Mg2 127.96(12) . . ? C3 Fe1 Mg2 135.99(11) . . ? C8 Fe1 Mg2 108.51(12) . . ? C2 Fe1 Mg2 96.39(11) . . ? C10 Fe1 Mg2 72.03(11) . . ? C9 Fe1 Mg2 109.95(11) . . ? C7 Fe1 Mg2 70.30(11) . . ? C5 Fe1 Mg2 87.30(11) . . ? C6 Fe1 Mg2 42.60(11) . . ? C1 Fe1 Mg2 67.89(10) . . ? C15 Fe2 C17 158.28(16) . . ? C15 Fe2 C18 159.27(16) . . ? C17 Fe2 C18 40.92(16) . . ? C15 Fe2 C14 41.00(15) . . ? C17 Fe2 C14 159.69(16) . . ? C18 Fe2 C14 122.40(16) . . ? C15 Fe2 C20 107.96(16) . . ? C17 Fe2 C20 67.60(16) . . ? C18 Fe2 C20 68.11(15) . . ? C14 Fe2 C20 122.00(16) . . ? C15 Fe2 C19 123.20(16) . . ? C17 Fe2 C19 68.36(16) . . ? C18 Fe2 C19 40.50(15) . . ? C14 Fe2 C19 106.27(16) . . ? C20 Fe2 C19 40.89(15) . . ? C15 Fe2 C13 68.39(16) . . ? C17 Fe2 C13 124.11(16) . . ? C18 Fe2 C13 106.92(16) . . ? C14 Fe2 C13 40.49(16) . . ? C20 Fe2 C13 157.28(16) . . ? C19 Fe2 C13 120.93(16) . . ? C15 Fe2 C12 67.80(16) . . ? C17 Fe2 C12 108.87(16) . . ? C18 Fe2 C12 122.69(16) . . ? C14 Fe2 C12 68.16(16) . . ? C20 Fe2 C12 160.57(16) . . ? C19 Fe2 C12 157.50(15) . . ? C13 Fe2 C12 40.75(15) . . ? C15 Fe2 C16 120.98(15) . . ? C17 Fe2 C16 41.57(15) . . ? C18 Fe2 C16 70.24(16) . . ? C14 Fe2 C16 157.03(16) . . ? C20 Fe2 C16 40.70(15) . . ? C19 Fe2 C16 69.99(15) . . ? C13 Fe2 C16 160.73(16) . . ? C12 Fe2 C16 123.78(16) . . ? C15 Fe2 C11 41.52(15) . . ? C17 Fe2 C11 121.58(15) . . ? C18 Fe2 C11 157.89(15) . . ? C14 Fe2 C11 70.31(15) . . ? C20 Fe2 C11 123.05(15) . . ? C19 Fe2 C11 159.82(15) . . ? C13 Fe2 C11 70.08(15) . . ? C12 Fe2 C11 41.07(15) . . ? C16 Fe2 C11 105.04(15) . . ? C15 Fe2 Mg2 79.54(12) . . ? C17 Fe2 Mg2 78.74(11) . . ? C18 Fe2 Mg2 118.26(12) . . ? C14 Fe2 Mg2 119.33(11) . . ? C20 Fe2 Mg2 79.55(11) . . ? C19 Fe2 Mg2 118.86(11) . . ? C13 Fe2 Mg2 120.21(11) . . ? C12 Fe2 Mg2 81.03(12) . . ? C16 Fe2 Mg2 51.91(11) . . ? C11 Fe2 Mg2 53.14(11) . . ? C28 Fe3 C29 41.11(16) . . ? C28 Fe3 C23 103.12(16) . . ? C29 Fe3 C23 119.21(16) . . ? C28 Fe3 C24 116.85(16) . . ? C29 Fe3 C24 103.45(16) . . ? C23 Fe3 C24 40.03(16) . . ? C28 Fe3 C30 68.47(16) . . ? C29 Fe3 C30 40.85(16) . . ? C23 Fe3 C30 157.40(16) . . ? C24 Fe3 C30 123.51(16) . . ? C28 Fe3 C22 122.47(16) . . ? C29 Fe3 C22 157.30(16) . . ? C23 Fe3 C22 40.81(15) . . ? C24 Fe3 C22 67.80(16) . . ? C30 Fe3 C22 161.09(16) . . ? C28 Fe3 C25 154.11(15) . . ? C29 Fe3 C25 120.68(16) . . ? C23 Fe3 C25 67.58(16) . . ? C24 Fe3 C25 40.63(15) . . ? C30 Fe3 C25 110.40(16) . . ? C22 Fe3 C25 67.11(15) . . ? C28 Fe3 C27 40.68(15) . . ? C29 Fe3 C27 68.13(16) . . ? C23 Fe3 C27 120.99(16) . . ? C24 Fe3 C27 153.95(16) . . ? C30 Fe3 C27 67.01(16) . . ? C22 Fe3 C27 110.05(16) . . ? C25 Fe3 C27 164.59(15) . . ? C28 Fe3 C21 160.61(15) . . ? C29 Fe3 C21 158.23(16) . . ? C23 Fe3 C21 69.03(15) . . ? C24 Fe3 C21 69.21(15) . . ? C30 Fe3 C21 125.25(16) . . ? C22 Fe3 C21 40.38(15) . . ? C25 Fe3 C21 40.77(15) . . ? C27 Fe3 C21 127.16(15) . . ? C28 Fe3 C26 69.67(15) . . ? C29 Fe3 C26 69.49(15) . . ? C23 Fe3 C26 158.29(16) . . ? C24 Fe3 C26 161.57(16) . . ? C30 Fe3 C26 40.45(15) . . ? C22 Fe3 C26 124.92(15) . . ? C25 Fe3 C26 127.39(16) . . ? C27 Fe3 C26 40.67(15) . . ? C21 Fe3 C26 110.78(15) . . ? N1 Mg1 C1 101.75(14) . . ? N1 Mg1 C11 120.34(14) . . ? C1 Mg1 C11 106.77(15) . . ? N1 Mg1 C21 131.94(14) . . ? C1 Mg1 C21 99.58(14) . . ? C11 Mg1 C21 93.23(14) . . ? N1 Mg1 Mg2 175.96(11) . . ? C1 Mg1 Mg2 79.08(10) . . ? C11 Mg1 Mg2 55.79(10) . . ? C21 Mg1 Mg2 51.36(10) . . ? N1 Mg1 Li1 47.79(18) . . ? C1 Mg1 Li1 53.98(18) . . ? C11 Mg1 Li1 130.8(2) . . ? C21 Mg1 Li1 131.5(2) . . ? Mg2 Mg1 Li1 133.01(16) . . ? C21 Mg2 C6 113.03(15) . . ? C21 Mg2 C16 130.74(15) . . ? C6 Mg2 C16 93.62(14) . . ? C21 Mg2 C11 93.16(14) . . ? C6 Mg2 C11 140.42(15) . . ? C16 Mg2 C11 90.40(14) . . ? C21 Mg2 Mg1 55.63(10) . . ? C6 Mg2 Mg1 120.48(11) . . ? C16 Mg2 Mg1 140.91(11) . . ? C11 Mg2 Mg1 51.44(9) . . ? C21 Mg2 Mg3 113.19(11) . . ? C6 Mg2 Mg3 54.02(10) . . ? C16 Mg2 Mg3 51.24(10) . . ? C11 Mg2 Mg3 141.53(11) . . ? Mg1 Mg2 Mg3 166.49(6) . . ? C21 Mg2 Fe2 120.29(11) . . ? C6 Mg2 Fe2 126.16(11) . . ? C16 Mg2 Fe2 45.23(10) . . ? C11 Mg2 Fe2 45.18(9) . . ? Mg1 Mg2 Fe2 96.22(5) . . ? Mg3 Mg2 Fe2 96.41(5) . . ? C21 Mg2 Fe1 99.54(11) . . ? C6 Mg2 Fe1 40.03(10) . . ? C16 Mg2 Fe1 125.28(11) . . ? C11 Mg2 Fe1 109.24(10) . . ? Mg1 Mg2 Fe1 81.46(4) . . ? Mg3 Mg2 Fe1 94.05(5) . . ? Fe2 Mg2 Fe1 129.90(5) . . ? N3 Mg3 C26 101.42(14) . . ? N3 Mg3 C16 119.39(14) . . ? C26 Mg3 C16 109.11(15) . . ? N3 Mg3 C6 128.73(14) . . ? C26 Mg3 C6 102.83(14) . . ? C16 Mg3 C6 93.79(14) . . ? N3 Mg3 Li2 48.05(18) . . ? C26 Mg3 Li2 53.40(19) . . ? C16 Mg3 Li2 131.8(2) . . ? C6 Mg3 Li2 131.7(2) . . ? N3 Mg3 Mg2 171.80(11) . . ? C26 Mg3 Mg2 86.07(11) . . ? C16 Mg3 Mg2 54.12(10) . . ? C6 Mg3 Mg2 51.34(10) . . ? Li2 Mg3 Mg2 139.44(17) . . ? C31 N1 C35 116.1(3) . . ? C31 N1 Li1 107.7(3) . . ? C35 N1 Li1 113.2(3) . . ? C31 N1 Mg1 117.1(2) . . ? C35 N1 Mg1 114.7(2) . . ? Li1 N1 Mg1 83.1(2) . . ? C40 N2 C44 115.0(4) . . ? C40 N2 Li1 119.7(4) . . ? C44 N2 Li1 125.1(4) . . ? C45 N3 C49 116.7(3) . . ? C45 N3 Li2 113.9(3) . . ? C49 N3 Li2 107.6(3) . . ? C45 N3 Mg3 114.2(2) . . ? C49 N3 Mg3 117.3(2) . . ? Li2 N3 Mg3 81.8(2) . . ? C58 N4 C54 116.5(4) . . ? C58 N4 Li2 120.1(3) . . ? C54 N4 Li2 123.1(4) . . ? C2 C1 C5 102.4(3) . . ? C2 C1 Fe1 66.8(2) . . ? C5 C1 Fe1 67.3(2) . . ? C2 C1 Mg1 130.4(3) . . ? C5 C1 Mg1 127.1(3) . . ? Fe1 C1 Mg1 131.04(18) . . ? C2 C1 Li1 93.2(3) . . ? C5 C1 Li1 102.6(3) . . ? Fe1 C1 Li1 153.4(3) . . ? Mg1 C1 Li1 75.1(2) . . ? C3 C2 C1 111.7(3) . . ? C3 C2 Fe1 69.3(2) . . ? C1 C2 Fe1 72.6(2) . . ? C3 C2 Li1 112.9(3) . . ? C1 C2 Li1 55.4(2) . . ? Fe1 C2 Li1 125.3(2) . . ? C3 C2 H2 124.1 . . ? C1 C2 H2 124.1 . . ? Fe1 C2 H2 125.5 . . ? Li1 C2 H2 99.1 . . ? C4 C3 C2 106.9(3) . . ? C4 C3 Fe1 69.5(2) . . ? C2 C3 Fe1 69.7(2) . . ? C4 C3 H3 126.6 . . ? C2 C3 H3 126.6 . . ? Fe1 C3 H3 125.8 . . ? C3 C4 C5 107.8(3) . . ? C3 C4 Fe1 69.8(2) . . ? C5 C4 Fe1 70.6(2) . . ? C3 C4 H4 126.1 . . ? C5 C4 H4 126.1 . . ? Fe1 C4 H4 125.1 . . ? C4 C5 C1 111.1(3) . . ? C4 C5 Fe1 68.7(2) . . ? C1 C5 Fe1 71.9(2) . . ? C4 C5 H5 124.4 . . ? C1 C5 H5 124.4 . . ? Fe1 C5 H5 126.6 . . ? C10 C6 C7 102.8(3) . . ? C10 C6 Fe1 67.0(2) . . ? C7 C6 Fe1 67.4(2) . . ? C10 C6 Mg2 124.4(3) . . ? C7 C6 Mg2 120.2(3) . . ? Fe1 C6 Mg2 97.37(15) . . ? C10 C6 Mg3 117.1(3) . . ? C7 C6 Mg3 116.6(2) . . ? Fe1 C6 Mg3 172.0(2) . . ? Mg2 C6 Mg3 74.64(13) . . ? C8 C7 C6 111.1(3) . . ? C8 C7 Fe1 69.3(2) . . ? C6 C7 Fe1 71.7(2) . . ? C8 C7 H7 124.4 . . ? C6 C7 H7 124.4 . . ? Fe1 C7 H7 126.2 . . ? C7 C8 C9 107.9(3) . . ? C7 C8 Fe1 70.4(2) . . ? C9 C8 Fe1 69.9(2) . . ? C7 C8 H8 126.1 . . ? C9 C8 H8 126.1 . . ? Fe1 C8 H8 125.2 . . ? C8 C9 C10 107.0(3) . . ? C8 C9 Fe1 69.5(2) . . ? C10 C9 Fe1 69.4(2) . . ? C8 C9 H9 126.5 . . ? C10 C9 H9 126.5 . . ? Fe1 C9 H9 126.2 . . ? C9 C10 C6 111.2(3) . . ? C9 C10 Fe1 69.7(2) . . ? C6 C10 Fe1 72.3(2) . . ? C9 C10 H10 124.4 . . ? C6 C10 H10 124.4 . . ? Fe1 C10 H10 125.1 . . ? C12 C11 C15 102.9(3) . . ? C12 C11 Fe2 68.3(2) . . ? C15 C11 Fe2 67.2(2) . . ? C12 C11 Mg1 132.0(3) . . ? C15 C11 Mg1 115.3(3) . . ? Fe2 C11 Mg1 152.95(19) . . ? C12 C11 Mg2 117.7(2) . . ? C15 C11 Mg2 113.8(3) . . ? Fe2 C11 Mg2 81.69(12) . . ? Mg1 C11 Mg2 72.77(12) . . ? C13 C12 C11 111.0(3) . . ? C13 C12 Fe2 69.5(2) . . ? C11 C12 Fe2 70.6(2) . . ? C13 C12 H12 124.5 . . ? C11 C12 H12 124.5 . . ? Fe2 C12 H12 127.1 . . ? C14 C13 C12 107.6(3) . . ? C14 C13 Fe2 69.4(2) . . ? C12 C13 Fe2 69.8(2) . . ? C14 C13 H13 126.2 . . ? C12 C13 H13 126.2 . . ? Fe2 C13 H13 126.1 . . ? C13 C14 C15 107.6(4) . . ? C13 C14 Fe2 70.1(2) . . ? C15 C14 Fe2 69.0(2) . . ? C13 C14 H14 126.2 . . ? C15 C14 H14 126.2 . . ? Fe2 C14 H14 126.2 . . ? C14 C15 C11 110.9(3) . . ? C14 C15 Fe2 70.0(2) . . ? C11 C15 Fe2 71.3(2) . . ? C14 C15 H15 124.5 . . ? C11 C15 H15 124.5 . . ? Fe2 C15 H15 125.8 . . ? C20 C16 C17 103.1(3) . . ? C20 C16 Fe2 68.3(2) . . ? C17 C16 Fe2 67.4(2) . . ? C20 C16 Mg3 125.6(3) . . ? C17 C16 Mg3 119.4(3) . . ? Fe2 C16 Mg3 157.3(2) . . ? C20 C16 Mg2 117.9(3) . . ? C17 C16 Mg2 114.8(3) . . ? Fe2 C16 Mg2 82.87(13) . . ? Mg3 C16 Mg2 74.65(13) . . ? C18 C17 C16 110.6(3) . . ? C18 C17 Fe2 69.9(2) . . ? C16 C17 Fe2 71.0(2) . . ? C18 C17 H17 124.7 . . ? C16 C17 H17 124.7 . . ? Fe2 C17 H17 126.0 . . ? C19 C18 C17 107.7(3) . . ? C19 C18 Fe2 70.1(2) . . ? C17 C18 Fe2 69.2(2) . . ? C19 C18 H18 126.1 . . ? C17 C18 H18 126.1 . . ? Fe2 C18 H18 126.1 . . ? C18 C19 C20 107.0(3) . . ? C18 C19 Fe2 69.4(2) . . ? C20 C19 Fe2 69.4(2) . . ? C18 C19 H19 126.5 . . ? C20 C19 H19 126.5 . . ? Fe2 C19 H19 126.2 . . ? C19 C20 C16 111.5(3) . . ? C19 C20 Fe2 69.7(2) . . ? C16 C20 Fe2 70.9(2) . . ? C19 C20 H20 124.3 . . ? C16 C20 H20 124.3 . . ? Fe2 C20 H20 126.8 . . ? C22 C21 C25 103.4(3) . . ? C22 C21 Fe3 67.5(2) . . ? C25 C21 Fe3 67.3(2) . . ? C22 C21 Mg2 124.6(3) . . ? C25 C21 Mg2 124.0(3) . . ? Fe3 C21 Mg2 103.65(15) . . ? C22 C21 Mg1 112.3(2) . . ? C25 C21 Mg1 116.3(3) . . ? Fe3 C21 Mg1 175.97(19) . . ? Mg2 C21 Mg1 73.01(12) . . ? C23 C22 C21 110.5(3) . . ? C23 C22 Fe3 69.2(2) . . ? C21 C22 Fe3 72.1(2) . . ? C23 C22 H22 124.7 . . ? C21 C22 H22 124.7 . . ? Fe3 C22 H22 125.5 . . ? C24 C23 C22 107.9(3) . . ? C24 C23 Fe3 70.1(2) . . ? C22 C23 Fe3 70.0(2) . . ? C24 C23 H23 126.1 . . ? C22 C23 H23 126.1 . . ? Fe3 C23 H23 125.5 . . ? C23 C24 C25 107.7(3) . . ? C23 C24 Fe3 69.9(2) . . ? C25 C24 Fe3 70.0(2) . . ? C23 C24 H24 126.2 . . ? C25 C24 H24 126.2 . . ? Fe3 C24 H24 125.5 . . ? C24 C25 C21 110.5(3) . . ? C24 C25 Fe3 69.4(2) . . ? C21 C25 Fe3 71.9(2) . . ? C24 C25 H25 124.7 . . ? C21 C25 H25 124.7 . . ? Fe3 C25 H25 125.6 . . ? C30 C26 C27 103.1(3) . . ? C30 C26 Fe3 67.2(2) . . ? C27 C26 Fe3 67.3(2) . . ? C30 C26 Mg3 130.8(3) . . ? C27 C26 Mg3 126.1(3) . . ? Fe3 C26 Mg3 125.69(18) . . ? C30 C26 Li2 104.0(3) . . ? C27 C26 Li2 97.8(3) . . ? Fe3 C26 Li2 159.0(3) . . ? Mg3 C26 Li2 74.9(2) . . ? C28 C27 C26 111.4(3) . . ? C28 C27 Fe3 68.9(2) . . ? C26 C27 Fe3 72.0(2) . . ? C28 C27 H27 124.3 . . ? C26 C27 H27 124.3 . . ? Fe3 C27 H27 126.4 . . ? C27 C28 C29 107.0(3) . . ? C27 C28 Fe3 70.5(2) . . ? C29 C28 Fe3 69.5(2) . . ? C27 C28 H28 126.5 . . ? C29 C28 H28 126.5 . . ? Fe3 C28 H28 125.1 . . ? C30 C29 C28 107.1(3) . . ? C30 C29 Fe3 70.0(2) . . ? C28 C29 Fe3 69.4(2) . . ? C30 C29 H29 126.4 . . ? C28 C29 H29 126.4 . . ? Fe3 C29 H29 125.8 . . ? C29 C30 C26 111.4(4) . . ? C29 C30 Fe3 69.1(2) . . ? C26 C30 Fe3 72.4(2) . . ? C29 C30 H30 124.3 . . ? C26 C30 H30 124.3 . . ? Fe3 C30 H30 125.8 . . ? N1 C31 C36 106.2(3) . . ? N1 C31 C37 115.3(3) . . ? C36 C31 C37 106.7(4) . . ? N1 C31 C32 112.9(3) . . ? C36 C31 C32 107.1(3) . . ? C37 C31 C32 108.1(4) . . ? C33 C32 C31 111.6(4) . . ? C33 C32 H32A 109.3 . . ? C31 C32 H32A 109.3 . . ? C33 C32 H32B 109.3 . . ? C31 C32 H32B 109.3 . . ? H32A C32 H32B 108.0 . . ? C34 C33 C32 109.9(4) . . ? C34 C33 H33A 109.7 . . ? C32 C33 H33A 109.7 . . ? C34 C33 H33B 109.7 . . ? C32 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C33 C34 C35 112.4(4) . . ? C33 C34 H34A 109.1 . . ? C35 C34 H34A 109.1 . . ? C33 C34 H34B 109.1 . . ? C35 C34 H34B 109.1 . . ? H34A C34 H34B 107.8 . . ? N1 C35 C38 106.6(3) . . ? N1 C35 C39 114.6(4) . . ? C38 C35 C39 106.8(4) . . ? N1 C35 C34 112.1(4) . . ? C38 C35 C34 107.4(4) . . ? C39 C35 C34 109.1(4) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C31 C37 H37A 109.5 . . ? C31 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C31 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C35 C39 H39A 109.5 . . ? C35 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C35 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N2 C40 C41 123.3(4) . . ? N2 C40 H40 118.4 . . ? C41 C40 H40 118.4 . . ? C42 C41 C40 119.6(5) . . ? C42 C41 H41 120.2 . . ? C40 C41 H41 120.2 . . ? C43 C42 C41 118.2(4) . . ? C43 C42 H42 120.9 . . ? C41 C42 H42 120.9 . . ? C42 C43 C44 118.9(5) . . ? C42 C43 H43 120.6 . . ? C44 C43 H43 120.6 . . ? N2 C44 C43 125.0(5) . . ? N2 C44 H44 117.5 . . ? C43 C44 H44 117.5 . . ? N3 C45 C50 107.0(3) . . ? N3 C45 C46 112.1(3) . . ? C50 C45 C46 106.9(4) . . ? N3 C45 C51 114.2(4) . . ? C50 C45 C51 108.0(4) . . ? C46 C45 C51 108.3(3) . . ? C47 C46 C45 113.1(4) . . ? C47 C46 H46A 109.0 . . ? C45 C46 H46A 109.0 . . ? C47 C46 H46B 109.0 . . ? C45 C46 H46B 109.0 . . ? H46A C46 H46B 107.8 . . ? C46 C47 C48 108.8(3) . . ? C46 C47 H47A 109.9 . . ? C48 C47 H47A 109.9 . . ? C46 C47 H47B 109.9 . . ? C48 C47 H47B 109.9 . . ? H47A C47 H47B 108.3 . . ? C47 C48 C49 112.7(3) . . ? C47 C48 H48A 109.0 . . ? C49 C48 H48A 109.0 . . ? C47 C48 H48B 109.0 . . ? C49 C48 H48B 109.0 . . ? H48A C48 H48B 107.8 . . ? N3 C49 C48 112.3(3) . . ? N3 C49 C53 107.4(3) . . ? C48 C49 C53 107.6(3) . . ? N3 C49 C52 114.3(3) . . ? C48 C49 C52 108.0(3) . . ? C53 C49 C52 106.8(4) . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C45 C51 H51A 109.5 . . ? C45 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C45 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C49 C53 H53A 109.5 . . ? C49 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C49 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N4 C54 C55 123.6(4) . . ? N4 C54 H54 118.2 . . ? C55 C54 H54 118.2 . . ? C54 C55 C56 118.9(4) . . ? C54 C55 H55 120.5 . . ? C56 C55 H55 120.5 . . ? C57 C56 C55 118.4(4) . . ? C57 C56 H56 120.8 . . ? C55 C56 H56 120.8 . . ? C58 C57 C56 118.9(4) . . ? C58 C57 H57 120.5 . . ? C56 C57 H57 120.5 . . ? N4 C58 C57 123.8(4) . . ? N4 C58 H58 118.1 . . ? C57 C58 H58 118.1 . . ? C64 C59 C60 116.0(8) . . ? C64 C59 C65 122.5(8) . . ? C60 C59 C65 121.5(8) . . ? C61 C60 C59 124.3(9) . . ? C61 C60 H60 117.9 . . ? C59 C60 H60 117.9 . . ? C60 C61 C62 115.3(9) . . ? C60 C61 H61 122.3 . . ? C62 C61 H61 122.3 . . ? C63 C62 C61 121.4(8) . . ? C63 C62 H62 119.3 . . ? C61 C62 H62 119.3 . . ? C62 C63 C64 120.6(8) . . ? C62 C63 H63 119.7 . . ? C64 C63 H63 119.7 . . ? C63 C64 C59 122.4(8) . . ? C63 C64 H64 118.8 . . ? C59 C64 H64 118.8 . . ? C59 C65 H65A 109.5 . . ? C59 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C59 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C67 C66 C71 118.8(19) . . ? C67 C66 C72 126(2) . . ? C71 C66 C72 115(2) . . ? C66 C67 C68 120.6(17) . . ? C66 C67 H67 119.7 . . ? C68 C67 H67 119.7 . . ? C69 C68 C67 118.2(17) . . ? C69 C68 H68 120.9 . . ? C67 C68 H68 120.9 . . ? C70 C69 C68 120.5(18) . . ? C70 C69 H69 119.8 . . ? C68 C69 H69 119.8 . . ? C69 C70 C71 120.5(19) . . ? C69 C70 H70 119.7 . . ? C71 C70 H70 119.7 . . ? C70 C71 C66 121(2) . . ? C70 C71 H71 119.4 . . ? C66 C71 H71 119.4 . . ? C66 C72 H72A 109.5 . . ? C66 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C66 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? N1 Li1 N2 134.7(4) . . ? N1 Li1 C1 100.0(3) . . ? N2 Li1 C1 125.1(4) . . ? N1 Li1 Mg1 49.07(17) . . ? N2 Li1 Mg1 175.6(4) . . ? C1 Li1 Mg1 50.92(17) . . ? N1 Li1 C2 119.8(3) . . ? N2 Li1 C2 103.0(3) . . ? C1 Li1 C2 31.47(16) . . ? Mg1 Li1 C2 74.23(19) . . ? N3 Li2 N4 134.9(4) . . ? N3 Li2 C26 101.9(3) . . ? N4 Li2 C26 122.4(4) . . ? N3 Li2 Mg3 50.19(18) . . ? N4 Li2 Mg3 171.4(4) . . ? C26 Li2 Mg3 51.75(17) . . ? 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 C1 Mg1 N1 C31 -104.6(3) . . . . ? C11 Mg1 N1 C31 13.0(3) . . . . ? C21 Mg1 N1 C31 140.8(3) . . . . ? C1 Mg1 N1 C35 114.2(3) . . . . ? C11 Mg1 N1 C35 -128.2(3) . . . . ? C21 Mg1 N1 C35 -0.3(4) . . . . ? C1 Mg1 N1 Li1 1.8(3) . . . . ? C11 Mg1 N1 Li1 119.4(3) . . . . ? C21 Mg1 N1 Li1 -112.7(3) . . . . ? C26 Mg3 N3 C45 114.3(3) . . . . ? C16 Mg3 N3 C45 -125.9(3) . . . . ? C6 Mg3 N3 C45 -2.6(3) . . . . ? C26 Mg3 N3 C49 -104.0(3) . . . . ? C16 Mg3 N3 C49 15.8(3) . . . . ? C6 Mg3 N3 C49 139.1(3) . . . . ? C26 Mg3 N3 Li2 1.7(3) . . . . ? C16 Mg3 N3 Li2 121.5(3) . . . . ? C6 Mg3 N3 Li2 -115.2(3) . . . . ? C4 Fe1 C1 C2 79.8(2) . . . . ? C3 Fe1 C1 C2 36.3(2) . . . . ? C8 Fe1 C1 C2 149.5(5) . . . . ? C10 Fe1 C1 C2 -81.6(3) . . . . ? C9 Fe1 C1 C2 -41.0(4) . . . . ? C7 Fe1 C1 C2 -167.4(2) . . . . ? C5 Fe1 C1 C2 115.7(3) . . . . ? C6 Fe1 C1 C2 -125.3(2) . . . . ? C4 Fe1 C1 C5 -35.9(2) . . . . ? C3 Fe1 C1 C5 -79.5(2) . . . . ? C8 Fe1 C1 C5 33.8(7) . . . . ? C2 Fe1 C1 C5 -115.7(3) . . . . ? C10 Fe1 C1 C5 162.7(2) . . . . ? C9 Fe1 C1 C5 -156.7(3) . . . . ? C7 Fe1 C1 C5 76.9(3) . . . . ? C6 Fe1 C1 C5 119.0(2) . . . . ? C4 Fe1 C1 Mg1 -156.1(3) . . . . ? C3 Fe1 C1 Mg1 160.4(3) . . . . ? C8 Fe1 C1 Mg1 -86.4(6) . . . . ? C2 Fe1 C1 Mg1 124.1(4) . . . . ? C10 Fe1 C1 Mg1 42.5(3) . . . . ? C9 Fe1 C1 Mg1 83.1(4) . . . . ? C7 Fe1 C1 Mg1 -43.3(3) . . . . ? C5 Fe1 C1 Mg1 -120.2(4) . . . . ? C6 Fe1 C1 Mg1 -1.2(3) . . . . ? C4 Fe1 C1 Li1 36.2(6) . . . . ? C3 Fe1 C1 Li1 -7.3(6) . . . . ? C8 Fe1 C1 Li1 105.9(8) . . . . ? C2 Fe1 C1 Li1 -43.6(6) . . . . ? C10 Fe1 C1 Li1 -125.2(6) . . . . ? C9 Fe1 C1 Li1 -84.6(7) . . . . ? C7 Fe1 C1 Li1 149.0(6) . . . . ? C5 Fe1 C1 Li1 72.1(6) . . . . ? C6 Fe1 C1 Li1 -168.9(6) . . . . ? N1 Mg1 C1 C2 -82.9(3) . . . . ? C11 Mg1 C1 C2 150.1(3) . . . . ? C21 Mg1 C1 C2 53.7(4) . . . . ? N1 Mg1 C1 C5 93.1(3) . . . . ? C11 Mg1 C1 C5 -33.9(3) . . . . ? C21 Mg1 C1 C5 -130.2(3) . . . . ? N1 Mg1 C1 Fe1 -176.0(2) . . . . ? C11 Mg1 C1 Fe1 57.0(3) . . . . ? C21 Mg1 C1 Fe1 -39.3(3) . . . . ? N1 Mg1 C1 Li1 -1.6(3) . . . . ? C11 Mg1 C1 Li1 -128.6(2) . . . . ? C21 Mg1 C1 Li1 135.0(2) . . . . ? C5 C1 C2 C3 -0.1(4) . . . . ? Fe1 C1 C2 C3 -58.4(3) . . . . ? Mg1 C1 C2 C3 176.6(3) . . . . ? Li1 C1 C2 C3 103.6(3) . . . . ? C5 C1 C2 Fe1 58.3(2) . . . . ? Mg1 C1 C2 Fe1 -124.9(3) . . . . ? Li1 C1 C2 Fe1 162.0(3) . . . . ? C5 C1 C2 Li1 -103.7(3) . . . . ? Fe1 C1 C2 Li1 -162.0(3) . . . . ? Mg1 C1 C2 Li1 73.1(3) . . . . ? C4 Fe1 C2 C3 38.3(2) . . . . ? C8 Fe1 C2 C3 -41.4(4) . . . . ? C10 Fe1 C2 C3 -120.1(2) . . . . ? C9 Fe1 C2 C3 -76.5(3) . . . . ? C7 Fe1 C2 C3 169.2(6) . . . . ? C5 Fe1 C2 C3 82.5(2) . . . . ? C6 Fe1 C2 C3 -161.6(2) . . . . ? C1 Fe1 C2 C3 122.2(3) . . . . ? C4 Fe1 C2 C1 -83.9(2) . . . . ? C3 Fe1 C2 C1 -122.2(3) . . . . ? C8 Fe1 C2 C1 -163.6(3) . . . . ? C10 Fe1 C2 C1 117.7(2) . . . . ? C9 Fe1 C2 C1 161.3(2) . . . . ? C7 Fe1 C2 C1 47.0(7) . . . . ? C5 Fe1 C2 C1 -39.8(2) . . . . ? C6 Fe1 C2 C1 76.2(3) . . . . ? C4 Fe1 C2 Li1 -65.7(3) . . . . ? C3 Fe1 C2 Li1 -104.1(3) . . . . ? C8 Fe1 C2 Li1 -145.4(3) . . . . ? C10 Fe1 C2 Li1 135.9(3) . . . . ? C9 Fe1 C2 Li1 179.5(3) . . . . ? C7 Fe1 C2 Li1 65.2(8) . . . . ? C5 Fe1 C2 Li1 -21.6(3) . . . . ? C6 Fe1 C2 Li1 94.4(3) . . . . ? C1 Fe1 C2 Li1 18.2(2) . . . . ? C1 C2 C3 C4 0.5(4) . . . . ? Fe1 C2 C3 C4 -59.8(3) . . . . ? Li1 C2 C3 C4 60.8(4) . . . . ? C1 C2 C3 Fe1 60.4(3) . . . . ? Li1 C2 C3 Fe1 120.7(3) . . . . ? C8 Fe1 C3 C4 -82.3(3) . . . . ? C2 Fe1 C3 C4 118.0(3) . . . . ? C10 Fe1 C3 C4 -162.1(2) . . . . ? C9 Fe1 C3 C4 -123.4(2) . . . . ? C7 Fe1 C3 C4 -56.8(4) . . . . ? C5 Fe1 C3 C4 38.2(2) . . . . ? C6 Fe1 C3 C4 175.0(5) . . . . ? C1 Fe1 C3 C4 82.1(2) . . . . ? C4 Fe1 C3 C2 -118.0(3) . . . . ? C8 Fe1 C3 C2 159.7(2) . . . . ? C10 Fe1 C3 C2 79.9(3) . . . . ? C9 Fe1 C3 C2 118.6(2) . . . . ? C7 Fe1 C3 C2 -174.8(3) . . . . ? C5 Fe1 C3 C2 -79.8(2) . . . . ? C6 Fe1 C3 C2 57.1(6) . . . . ? C1 Fe1 C3 C2 -35.9(2) . . . . ? C2 C3 C4 C5 -0.7(4) . . . . ? Fe1 C3 C4 C5 -60.7(3) . . . . ? C2 C3 C4 Fe1 59.9(3) . . . . ? C8 Fe1 C4 C3 112.6(2) . . . . ? C2 Fe1 C4 C3 -38.6(2) . . . . ? C10 Fe1 C4 C3 47.0(5) . . . . ? C9 Fe1 C4 C3 72.1(3) . . . . ? C7 Fe1 C4 C3 153.0(2) . . . . ? C5 Fe1 C4 C3 -118.3(3) . . . . ? C6 Fe1 C4 C3 -176.3(3) . . . . ? C1 Fe1 C4 C3 -82.2(2) . . . . ? C3 Fe1 C4 C5 118.3(3) . . . . ? C8 Fe1 C4 C5 -129.1(2) . . . . ? C2 Fe1 C4 C5 79.7(2) . . . . ? C10 Fe1 C4 C5 165.4(4) . . . . ? C9 Fe1 C4 C5 -169.5(2) . . . . ? C7 Fe1 C4 C5 -88.7(3) . . . . ? C6 Fe1 C4 C5 -58.0(5) . . . . ? C1 Fe1 C4 C5 36.1(2) . . . . ? C3 C4 C5 C1 0.7(4) . . . . ? Fe1 C4 C5 C1 -59.4(3) . . . . ? C3 C4 C5 Fe1 60.1(3) . . . . ? C2 C1 C5 C4 -0.4(4) . . . . ? Fe1 C1 C5 C4 57.6(3) . . . . ? Mg1 C1 C5 C4 -177.3(3) . . . . ? Li1 C1 C5 C4 -96.5(4) . . . . ? C2 C1 C5 Fe1 -58.0(2) . . . . ? Mg1 C1 C5 Fe1 125.1(3) . . . . ? Li1 C1 C5 Fe1 -154.1(3) . . . . ? C3 Fe1 C5 C4 -38.2(2) . . . . ? C8 Fe1 C5 C4 68.1(3) . . . . ? C2 Fe1 C5 C4 -82.8(2) . . . . ? C10 Fe1 C5 C4 -166.0(4) . . . . ? C9 Fe1 C5 C4 27.4(6) . . . . ? C7 Fe1 C5 C4 111.5(2) . . . . ? C6 Fe1 C5 C4 155.9(2) . . . . ? C1 Fe1 C5 C4 -122.3(3) . . . . ? Mg2 Fe1 C5 C4 179.1(2) . . . . ? C4 Fe1 C5 C1 122.3(3) . . . . ? C3 Fe1 C5 C1 84.1(2) . . . . ? C8 Fe1 C5 C1 -169.6(2) . . . . ? C2 Fe1 C5 C1 39.5(2) . . . . ? C10 Fe1 C5 C1 -43.7(5) . . . . ? C9 Fe1 C5 C1 149.7(4) . . . . ? C7 Fe1 C5 C1 -126.2(2) . . . . ? C6 Fe1 C5 C1 -81.7(2) . . . . ? Mg2 Fe1 C5 C1 -58.6(2) . . . . ? C4 Fe1 C6 C10 -158.4(3) . . . . ? C3 Fe1 C6 C10 29.7(6) . . . . ? C8 Fe1 C6 C10 -80.1(2) . . . . ? C2 Fe1 C6 C10 74.0(3) . . . . ? C9 Fe1 C6 C10 -36.5(2) . . . . ? C7 Fe1 C6 C10 -115.9(3) . . . . ? C5 Fe1 C6 C10 159.8(2) . . . . ? C1 Fe1 C6 C10 116.3(2) . . . . ? C4 Fe1 C6 C7 -42.5(5) . . . . ? C3 Fe1 C6 C7 145.6(5) . . . . ? C8 Fe1 C6 C7 35.9(2) . . . . ? C2 Fe1 C6 C7 -170.1(2) . . . . ? C10 Fe1 C6 C7 115.9(3) . . . . ? C9 Fe1 C6 C7 79.4(2) . . . . ? C5 Fe1 C6 C7 -84.2(3) . . . . ? C1 Fe1 C6 C7 -127.8(2) . . . . ? C4 Fe1 C6 Mg2 77.2(4) . . . . ? C3 Fe1 C6 Mg2 -94.7(5) . . . . ? C2 Fe1 C6 Mg2 -50.4(2) . . . . ? C10 Fe1 C6 Mg2 -124.3(3) . . . . ? CC7 Fe1 C6 Mg2 119.7(3) . . . . ? C5 Fe1 C6 Mg2 35.5(2) . . . . ? C21 Mg2 C6 C10 9.9(4) . . . . ? C16 Mg2 C6 C10 147.4(3) . . . . ? C11 Mg2 C6 C10 -117.6(3) . . . . ? C21 Mg2 C6 C7 145.1(3) . . . . ? C16 Mg2 C6 C7 -77.4(3) . . . . ? C11 Mg2 C6 C7 17.6(4) . . . . ? C11 Mg2 C6 Fe1 -50.5(3) . . . . ? N3 Mg3 C6 C10 69.3(3) . . . . ? C26 Mg3 C6 C10 -47.0(3) . . . . ? C16 Mg3 C6 C10 -157.6(3) . . . . ? N3 Mg3 C6 C7 -53.0(3) . . . . ? C26 Mg3 C6 C7 -169.3(3) . . . . ? C16 Mg3 C6 C7 80.1(3) . . . . ? C10 C6 C7 C8 -0.1(4) . . . . ? Fe1 C6 C7 C8 -58.2(3) . . . . ? Mg2 C6 C7 C8 -143.5(3) . . . . ? Mg3 C6 C7 C8 129.4(3) . . . . ? C10 C6 C7 Fe1 58.1(2) . . . . ? Mg2 C6 C7 Fe1 -85.3(2) . . . . ? Mg3 C6 C7 Fe1 -172.4(2) . . . . ? C4 Fe1 C7 C8 -76.1(3) . . . . ? C3 Fe1 C7 C8 -37.0(4) . . . . ? C2 Fe1 C7 C8 158.1(6) . . . . ? C10 Fe1 C7 C8 82.5(2) . . . . ? C9 Fe1 C7 C8 38.2(2) . . . . ? C5 Fe1 C7 C8 -120.6(2) . . . . ? C6 Fe1 C7 C8 122.0(3) . . . . ? C1 Fe1 C7 C8 -163.8(2) . . . . ? C4 Fe1 C7 C6 161.8(2) . . . . ? C3 Fe1 C7 C6 -159.1(3) . . . . ? C8 Fe1 C7 C6 -122.0(3) . . . . ? C2 Fe1 C7 C6 36.0(8) . . . . ? C10 Fe1 C7 C6 -39.5(2) . . . . ? C9 Fe1 C7 C6 -83.9(2) . . . . ? C5 Fe1 C7 C6 117.4(2) . . . . ? C1 Fe1 C7 C6 74.2(3) . . . . ? C6 C7 C8 C9 -0.5(4) . . . . ? Fe1 C7 C8 C9 -60.1(3) . . . . ? C6 C7 C8 Fe1 59.6(3) . . . . ? C4 Fe1 C8 C7 119.8(2) . . . . ? C3 Fe1 C8 C7 161.7(2) . . . . ? C2 Fe1 C8 C7 -169.5(3) . . . . ? C10 Fe1 C8 C7 -80.2(2) . . . . ? C9 Fe1 C8 C7 -118.5(3) . . . . ? C5 Fe1 C8 C7 81.2(3) . . . . ? C6 Fe1 C8 C7 -36.3(2) . . . . ? C1 Fe1 C8 C7 54.5(6) . . . . ? C4 Fe1 C8 C9 -121.6(2) . . . . ? C3 Fe1 C8 C9 -79.8(3) . . . . ? C2 Fe1 C8 C9 -51.0(4) . . . . ? C10 Fe1 C8 C9 38.4(2) . . . . ? C7 Fe1 C8 C9 118.5(3) . . . . ? C5 Fe1 C8 C9 -160.2(2) . . . . ? C6 Fe1 C8 C9 82.2(2) . . . . ? C1 Fe1 C8 C9 173.1(5) . . . . ? C7 C8 C9 C10 0.9(4) . . . . ? Fe1 C8 C9 C10 -59.6(2) . . . . ? C7 C8 C9 Fe1 60.4(3) . . . . ? C4 Fe1 C9 C8 74.8(3) . . . . ? C3 Fe1 C9 C8 114.4(2) . . . . ? C2 Fe1 C9 C8 155.3(2) . . . . ? C10 Fe1 C9 C8 -118.3(3) . . . . ? C7 Fe1 C9 C8 -37.9(2) . . . . ? C5 Fe1 C9 C8 54.3(5) . . . . ? C6 Fe1 C9 C8 -81.8(2) . . . . ? C1 Fe1 C9 C8 -175.8(3) . . . . ? C4 Fe1 C9 C10 -166.9(2) . . . . ? C3 Fe1 C9 C10 -127.4(2) . . . . ? C8 Fe1 C9 C10 118.3(3) . . . . ? C2 Fe1 C9 C10 -86.5(3) . . . . ? C7 Fe1 C9 C10 80.4(2) . . . . ? C5 Fe1 C9 C10 172.6(4) . . . . ? C6 Fe1 C9 C10 36.4(2) . . . . ? C1 Fe1 C9 C10 -57.5(4) . . . . ? Mg2 Fe1 C9 C10 22.8(2) . . . . ? C8 C9 C10 C6 -1.0(4) . . . . ? Fe1 C9 C10 C6 -60.6(3) . . . . ? C8 C9 C10 Fe1 59.6(3) . . . . ? C7 C6 C10 C9 0.7(4) . . . . ? Fe1 C6 C10 C9 59.1(3) . . . . ? Mg2 C6 C10 C9 142.1(3) . . . . ? Mg3 C6 C10 C9 -128.5(3) . . . . ? C7 C6 C10 Fe1 -58.4(2) . . . . ? Mg2 C6 C10 Fe1 83.0(2) . . . . ? Mg3 C6 C10 Fe1 172.4(2) . . . . ? C4 Fe1 C10 C9 33.7(5) . . . . ? C3 Fe1 C10 C9 68.7(3) . . . . ? C8 Fe1 C10 C9 -38.2(2) . . . . ? C2 Fe1 C10 C9 111.8(2) . . . . ? C7 Fe1 C10 C9 -81.9(2) . . . . ? C5 Fe1 C10 C9 -173.1(4) . . . . ? C6 Fe1 C10 C9 -121.5(3) . . . . ? C1 Fe1 C10 C9 154.6(2) . . . . ? Mg2 Fe1 C10 C9 -157.5(2) . . . . ? C4 Fe1 C10 C6 155.2(4) . . . . ? C3 Fe1 C10 C6 -169.8(2) . . . . ? C8 Fe1 C10 C6 83.3(2) . . . . ? C2 Fe1 C10 C6 -126.7(2) . . . . ? C9 Fe1 C10 C6 121.5(3) . . . . ? C7 Fe1 C10 C6 39.6(2) . . . . ? C5 Fe1 C10 C6 -51.6(5) . . . . ? C1 Fe1 C10 C6 -83.9(2) . . . . ? Mg2 Fe1 C10 C6 -35.98(19) . . . . ? C15 Fe2 C11 C12 115.4(3) . . . . ? C17 Fe2 C11 C12 -82.7(3) . . . . ? C18 Fe2 C11 C12 -50.2(5) . . . . ? C14 Fe2 C11 C12 79.0(2) . . . . ? C20 Fe2 C11 C12 -165.0(2) . . . . ? C19 Fe2 C11 C12 162.6(4) . . . . ? C13 Fe2 C11 C12 35.8(2) . . . . ? C16 Fe2 C11 C12 -124.6(2) . . . . ? C17 Fe2 C11 C15 161.9(2) . . . . ? C18 Fe2 C11 C15 -165.5(4) . . . . ? C14 Fe2 C11 C15 -36.4(2) . . . . ? C20 Fe2 C11 C15 79.6(3) . . . . ? C19 Fe2 C11 C15 47.2(5) . . . . ? C13 Fe2 C11 C15 -79.5(2) . . . . ? C12 Fe2 C11 C15 -115.4(3) . . . . ? C16 Fe2 C11 C15 120.0(2) . . . . ? Mg2 Fe2 C11 C15 120.3(2) . . . . ? C15 Fe2 C11 Mg1 -101.1(5) . . . . ? C17 Fe2 C11 Mg1 60.8(5) . . . . ? C18 Fe2 C11 Mg1 93.3(6) . . . . ? C14 Fe2 C11 Mg1 -137.5(5) . . . . ? C20 Fe2 C11 Mg1 -21.5(5) . . . . ? C19 Fe2 C11 Mg1 -53.9(7) . . . . ? C13 Fe2 C11 Mg1 179.3(5) . . . . ? C12 Fe2 C11 Mg1 143.5(5) . . . . ? C16 Fe2 C11 Mg1 18.9(5) . . . . ? C15 Fe2 C11 Mg2 -120.3(2) . . . . ? C18 Fe2 C11 Mg2 74.1(4) . . . . ? C19 Fe2 C11 Mg2 -73.1(4) . . . . ? C12 Fe2 C11 Mg2 124.3(2) . . . . ? N1 Mg1 C11 C12 -66.6(4) . . . . ? C1 Mg1 C11 C12 48.4(4) . . . . ? C21 Mg1 C11 C12 149.5(4) . . . . ? Li1 Mg1 C11 C12 -8.1(5) . . . . ? N1 Mg1 C11 C15 72.6(3) . . . . ? C1 Mg1 C11 C15 -172.4(3) . . . . ? C21 Mg1 C11 C15 -71.4(3) . . . . ? N1 Mg1 C11 Fe2 161.4(4) . . . . ? C1 Mg1 C11 Fe2 -83.5(4) . . . . ? C21 Mg1 C11 Fe2 17.5(4) . . . . ? Mg2 Mg1 C11 Fe2 -19.9(4) . . . . ? Li1 Mg1 C11 Fe2 -140.1(4) . . . . ? Li1 Mg1 C11 Mg2 -120.2(2) . . . . ? C21 Mg2 C11 C12 -168.8(3) . . . . ? C6 Mg2 C11 C12 -35.8(4) . . . . ? C16 Mg2 C11 C12 60.4(3) . . . . ? C21 Mg2 C11 C15 70.7(3) . . . . ? C6 Mg2 C11 C15 -156.4(3) . . . . ? C16 Mg2 C11 C15 -60.2(3) . . . . ? C6 Mg2 C11 Fe2 -95.9(2) . . . . ? C6 Mg2 C11 Mg1 93.1(2) . . . . ? C15 C11 C12 C13 0.9(4) . . . . ? Fe2 C11 C12 C13 -57.8(3) . . . . ? Mg1 C11 C12 C13 143.6(3) . . . . ? Mg2 C11 C12 C13 -125.1(3) . . . . ? C15 C11 C12 Fe2 58.7(2) . . . . ? Mg1 C11 C12 Fe2 -158.7(3) . . . . ? Mg2 C11 C12 Fe2 -67.4(2) . . . . ? C15 Fe2 C12 C13 82.2(3) . . . . ? C17 Fe2 C12 C13 -120.7(2) . . . . ? C18 Fe2 C12 C13 -77.6(3) . . . . ? C14 Fe2 C12 C13 37.8(2) . . . . ? C20 Fe2 C12 C13 163.2(4) . . . . ? C19 Fe2 C12 C13 -41.9(5) . . . . ? C16 Fe2 C12 C13 -164.5(2) . . . . ? C11 Fe2 C12 C13 122.5(3) . . . . ? Mg2 Fe2 C12 C13 164.5(2) . . . . ? C15 Fe2 C12 C11 -40.3(2) . . . . ? C17 Fe2 C12 C11 116.8(2) . . . . ? C18 Fe2 C12 C11 159.9(2) . . . . ? C14 Fe2 C12 C11 -84.7(2) . . . . ? C20 Fe2 C12 C11 40.7(6) . . . . ? C19 Fe2 C12 C11 -164.4(4) . . . . ? C13 Fe2 C12 C11 -122.5(3) . . . . ? C16 Fe2 C12 C11 73.0(3) . . . . ? Mg2 Fe2 C12 C11 42.0(2) . . . . ? C11 C12 C13 C14 -1.0(4) . . . . ? Fe2 C12 C13 C14 -59.4(3) . . . . ? C11 C12 C13 Fe2 58.4(3) . . . . ? C15 Fe2 C13 C14 38.2(2) . . . . ? C17 Fe2 C13 C14 -162.0(2) . . . . ? C18 Fe2 C13 C14 -120.4(2) . . . . ? C20 Fe2 C13 C14 -46.8(5) . . . . ? C19 Fe2 C13 C14 -78.5(3) . . . . ? C12 Fe2 C13 C14 118.8(3) . . . . ? C16 Fe2 C13 C14 161.1(4) . . . . ? C11 Fe2 C13 C14 82.7(2) . . . . ? Mg2 Fe2 C13 C14 101.0(2) . . . . ? C15 Fe2 C13 C12 -80.6(2) . . . . ? C17 Fe2 C13 C12 79.2(3) . . . . ? C18 Fe2 C13 C12 120.8(2) . . . . ? C14 Fe2 C13 C12 -118.8(3) . . . . ? C20 Fe2 C13 C12 -165.6(4) . . . . ? C19 Fe2 C13 C12 162.7(2) . . . . ? C16 Fe2 C13 C12 42.4(5) . . . . ? C11 Fe2 C13 C12 -36.1(2) . . . . ? Mg2 Fe2 C13 C12 -17.8(3) . . . . ? C12 C13 C14 C15 0.6(4) . . . . ? Fe2 C13 C14 C15 -59.1(3) . . . . ? C12 C13 C14 Fe2 59.6(3) . . . . ? C15 Fe2 C14 C13 -118.9(3) . . . . ? C17 Fe2 C14 C13 47.4(5) . . . . ? C18 Fe2 C14 C13 77.7(3) . . . . ? C20 Fe2 C14 C13 160.6(2) . . . . ? C19 Fe2 C14 C13 118.9(2) . . . . ? C12 Fe2 C14 C13 -38.0(2) . . . . ? C16 Fe2 C14 C13 -164.1(3) . . . . ? C11 Fe2 C14 C13 -82.1(2) . . . . ? Mg2 Fe2 C14 C13 -103.3(2) . . . . ? C17 Fe2 C14 C15 166.3(4) . . . . ? C18 Fe2 C14 C15 -163.4(2) . . . . ? C20 Fe2 C14 C15 -80.5(3) . . . . ? C19 Fe2 C14 C15 -122.3(2) . . . . ? C13 Fe2 C14 C15 118.9(3) . . . . ? C12 Fe2 C14 C15 80.8(2) . . . . ? C16 Fe2 C14 C15 -45.3(5) . . . . ? C11 Fe2 C14 C15 36.8(2) . . . . ? Mg2 Fe2 C14 C15 15.5(3) . . . . ? C13 C14 C15 C11 0.0(4) . . . . ? Fe2 C14 C15 C11 -59.7(3) . . . . ? C13 C14 C15 Fe2 59.7(3) . . . . ? C12 C11 C15 C14 -0.6(4) . . . . ? Fe2 C11 C15 C14 58.9(3) . . . . ? Mg1 C11 C15 C14 -150.7(3) . . . . ? Mg2 C11 C15 C14 128.0(3) . . . . ? C12 C11 C15 Fe2 -59.5(2) . . . . ? Mg1 C11 C15 Fe2 150.4(2) . . . . ? C17 Fe2 C15 C14 -167.2(4) . . . . ? C18 Fe2 C15 C14 43.0(5) . . . . ? C20 Fe2 C15 C14 118.4(2) . . . . ? C19 Fe2 C15 C14 76.0(3) . . . . ? C13 Fe2 C15 C14 -37.7(2) . . . . ? C12 Fe2 C15 C14 -81.8(2) . . . . ? C16 Fe2 C15 C14 161.1(2) . . . . ? C11 Fe2 C15 C14 -121.7(3) . . . . ? Mg2 Fe2 C15 C14 -166.3(2) . . . . ? C17 Fe2 C15 C11 -45.5(5) . . . . ? C18 Fe2 C15 C11 164.6(4) . . . . ? C14 Fe2 C15 C11 121.7(3) . . . . ? C20 Fe2 C15 C11 -119.9(2) . . . . ? C19 Fe2 C15 C11 -162.4(2) . . . . ? C13 Fe2 C15 C11 83.9(2) . . . . ? C12 Fe2 C15 C11 39.9(2) . . . . ? C16 Fe2 C15 C11 -77.2(3) . . . . ? Mg2 Fe2 C15 C11 -44.6(2) . . . . ? C15 Fe2 C16 C20 -81.6(3) . . . . ? C17 Fe2 C16 C20 115.5(3) . . . . ? C18 Fe2 C16 C20 79.1(2) . . . . ? C14 Fe2 C16 C20 -48.7(5) . . . . ? C19 Fe2 C16 C20 35.9(2) . . . . ? C13 Fe2 C16 C20 163.9(4) . . . . ? C12 Fe2 C16 C20 -164.2(2) . . . . ? C11 Fe2 C16 C20 -123.6(2) . . . . ? C15 Fe2 C16 C17 163.0(2) . . . . ? C18 Fe2 C16 C17 -36.4(2) . . . . ? C14 Fe2 C16 C17 -164.1(4) . . . . ? C20 Fe2 C16 C17 -115.5(3) . . . . ? C19 Fe2 C16 C17 -79.6(2) . . . . ? C13 Fe2 C16 C17 48.4(5) . . . . ? C12 Fe2 C16 C17 80.3(3) . . . . ? C11 Fe2 C16 C17 120.9(2) . . . . ? C15 Fe2 C16 Mg3 50.6(6) . . . . ? C17 Fe2 C16 Mg3 -112.3(6) . . . . ? C18 Fe2 C16 Mg3 -148.7(6) . . . . ? C14 Fe2 C16 Mg3 83.6(7) . . . . ? C20 Fe2 C16 Mg3 132.2(6) . . . . ? C19 Fe2 C16 Mg3 168.1(6) . . . . ? C13 Fe2 C16 Mg3 -63.9(8) . . . . ? C12 Fe2 C16 Mg3 -32.0(6) . . . . ? C11 Fe2 C16 Mg3 8.6(6) . . . . ? C14 Fe2 C16 Mg2 75.2(4) . . . . ? C20 Fe2 C16 Mg2 123.9(2) . . . . ? C13 Fe2 C16 Mg2 -72.2(5) . . . . ? C12 Fe2 C16 Mg2 -40.3(2) . . . . ? N3 Mg3 C16 C20 -72.3(4) . . . . ? C26 Mg3 C16 C20 43.5(4) . . . . ? C6 Mg3 C16 C20 148.5(3) . . . . ? N3 Mg3 C16 C17 63.9(3) . . . . ? C26 Mg3 C16 C17 179.7(3) . . . . ? C6 Mg3 C16 C17 -75.3(3) . . . . ? N3 Mg3 C16 Fe2 165.5(5) . . . . ? C26 Mg3 C16 Fe2 -78.7(5) . . . . ? C6 Mg3 C16 Fe2 26.3(5) . . . . ? C21 Mg2 C16 C20 -33.9(4) . . . . ? C6 Mg2 C16 C20 -158.8(3) . . . . ? C11 Mg2 C16 C20 60.6(3) . . . . ? Mg1 Mg2 C16 C20 49.1(4) . . . . ? Mg3 Mg2 C16 C20 -122.5(3) . . . . ? Fe2 Mg2 C16 C20 60.8(3) . . . . ? Fe1 Mg2 C16 C20 174.7(2) . . . . ? C21 Mg2 C16 C17 -155.8(3) . . . . ? C6 Mg2 C16 C17 79.4(3) . . . . ? C11 Mg2 C16 C17 -61.2(3) . . . . ? C20 C16 C17 C18 -0.7(4) . . . . ? Fe2 C16 C17 C18 58.8(3) . . . . ? Mg3 C16 C17 C18 -145.4(3) . . . . ? Mg2 C16 C17 C18 128.9(3) . . . . ? C20 C16 C17 Fe2 -59.5(2) . . . . ? Mg3 C16 C17 Fe2 155.8(2) . . . . ? Mg2 C16 C17 Fe2 70.1(2) . . . . ? C15 Fe2 C17 C18 -164.3(4) . . . . ? C14 Fe2 C17 C18 40.6(6) . . . . ? C20 Fe2 C17 C18 -81.9(2) . . . . ? C19 Fe2 C17 C18 -37.7(2) . . . . ? C13 Fe2 C17 C18 75.8(3) . . . . ? C12 Fe2 C17 C18 118.5(2) . . . . ? C16 Fe2 C17 C18 -121.5(3) . . . . ? C11 Fe2 C17 C18 162.0(2) . . . . ? Mg2 Fe2 C17 C18 -165.2(2) . . . . ? C15 Fe2 C17 C16 -42.8(5) . . . . ? C18 Fe2 C17 C16 121.5(3) . . . . ? C14 Fe2 C17 C16 162.1(4) . . . . ? C20 Fe2 C17 C16 39.6(2) . . . . ? C19 Fe2 C17 C16 83.8(2) . . . . ? C13 Fe2 C17 C16 -162.7(2) . . . . ? C12 Fe2 C17 C16 -120.0(2) . . . . ? C11 Fe2 C17 C16 -76.5(3) . . . . ? Mg2 Fe2 C17 C16 -43.7(2) . . . . ? C16 C17 C18 C19 0.3(4) . . . . ? Fe2 C17 C18 C19 59.8(3) . . . . ? C16 C17 C18 Fe2 -59.5(3) . . . . ? C15 Fe2 C18 C19 44.6(5) . . . . ? C17 Fe2 C18 C19 -118.9(3) . . . . ? C14 Fe2 C18 C19 76.6(3) . . . . ? C20 Fe2 C18 C19 -38.4(2) . . . . ? C13 Fe2 C18 C19 118.1(2) . . . . ? C12 Fe2 C18 C19 159.9(2) . . . . ? C16 Fe2 C18 C19 -82.0(2) . . . . ? C11 Fe2 C18 C19 -163.3(4) . . . . ? Mg2 Fe2 C18 C19 -102.4(2) . . . . ? C15 Fe2 C18 C17 163.5(4) . . . . ? C14 Fe2 C18 C17 -164.5(2) . . . . ? C20 Fe2 C18 C17 80.6(2) . . . . ? C19 Fe2 C18 C17 118.9(3) . . . . ? C13 Fe2 C18 C17 -123.0(2) . . . . ? C12 Fe2 C18 C17 -81.2(3) . . . . ? C16 Fe2 C18 C17 36.9(2) . . . . ? C11 Fe2 C18 C17 -44.3(5) . . . . ? C17 C18 C19 C20 0.3(4) . . . . ? Fe2 C18 C19 C20 59.5(2) . . . . ? C17 C18 C19 Fe2 -59.2(3) . . . . ? C15 Fe2 C19 C18 -162.7(2) . . . . ? C17 Fe2 C19 C18 38.1(2) . . . . ? C14 Fe2 C19 C18 -121.2(2) . . . . ? C20 Fe2 C19 C18 118.4(3) . . . . ? C13 Fe2 C19 C18 -79.7(3) . . . . ? C12 Fe2 C19 C18 -49.2(5) . . . . ? C16 Fe2 C19 C18 82.7(2) . . . . ? C11 Fe2 C19 C18 161.7(4) . . . . ? Mg2 Fe2 C19 C18 100.8(2) . . . . ? C15 Fe2 C19 C20 78.9(3) . . . . ? C17 Fe2 C19 C20 -80.3(2) . . . . ? C18 Fe2 C19 C20 -118.4(3) . . . . ? C14 Fe2 C19 C20 120.4(2) . . . . ? C13 Fe2 C19 C20 161.9(2) . . . . ? C12 Fe2 C19 C20 -167.5(4) . . . . ? C16 Fe2 C19 C20 -35.7(2) . . . . ? C11 Fe2 C19 C20 43.3(5) . . . . ? Mg2 Fe2 C19 C20 -17.6(2) . . . . ? C18 C19 C20 C16 -0.8(4) . . . . ? Fe2 C19 C20 C16 58.7(3) . . . . ? C18 C19 C20 Fe2 -59.5(2) . . . . ? C17 C16 C20 C19 0.9(4) . . . . ? Fe2 C16 C20 C19 -57.9(3) . . . . ? Mg3 C16 C20 C19 142.7(3) . . . . ? Mg2 C16 C20 C19 -126.7(3) . . . . ? C17 C16 C20 Fe2 58.8(2) . . . . ? Mg3 C16 C20 Fe2 -159.4(3) . . . . ? Mg2 C16 C20 Fe2 -68.8(2) . . . . ? C15 Fe2 C20 C19 -120.3(2) . . . . ? C17 Fe2 C20 C19 82.4(2) . . . . ? C18 Fe2 C20 C19 38.0(2) . . . . ? C14 Fe2 C20 C19 -77.5(3) . . . . ? C13 Fe2 C20 C19 -43.5(5) . . . . ? C12 Fe2 C20 C19 165.6(4) . . . . ? C16 Fe2 C20 C19 122.7(3) . . . . ? C11 Fe2 C20 C19 -163.6(2) . . . . ? Mg2 Fe2 C20 C19 164.4(2) . . . . ? C15 Fe2 C20 C16 116.9(2) . . . . ? C17 Fe2 C20 C16 -40.4(2) . . . . ? C18 Fe2 C20 C16 -84.7(2) . . . . ? C14 Fe2 C20 C16 159.8(2) . . . . ? C19 Fe2 C20 C16 -122.7(3) . . . . ? C13 Fe2 C20 C16 -166.3(4) . . . . ? C12 Fe2 C20 C16 42.9(5) . . . . ? C11 Fe2 C20 C16 73.7(3) . . . . ? Mg2 Fe2 C20 C16 41.6(2) . . . . ? C28 Fe3 C21 C22 32.3(5) . . . . ? C29 Fe3 C21 C22 -153.5(4) . . . . ? C23 Fe3 C21 C22 -36.8(2) . . . . ? C24 Fe3 C21 C22 -79.8(2) . . . . ? C30 Fe3 C21 C22 163.2(2) . . . . ? C25 Fe3 C21 C22 -116.4(3) . . . . ? C27 Fe3 C21 C22 76.9(3) . . . . ? C26 Fe3 C21 C22 119.9(2) . . . . ? C28 Fe3 C21 C25 148.7(4) . . . . ? C29 Fe3 C21 C25 -37.1(5) . . . . ? C23 Fe3 C21 C25 79.6(2) . . . . ? C24 Fe3 C21 C25 36.6(2) . . . . ? C30 Fe3 C21 C25 -80.4(3) . . . . ? C22 Fe3 C21 C25 116.4(3) . . . . ? C27 Fe3 C21 C25 -166.8(2) . . . . ? C26 Fe3 C21 C25 -123.7(2) . . . . ? C28 Fe3 C21 Mg2 -89.8(5) . . . . ? C29 Fe3 C21 Mg2 84.4(4) . . . . ? C23 Fe3 C21 Mg2 -158.9(2) . . . . ? C24 Fe3 C21 Mg2 158.1(2) . . . . ? C30 Fe3 C21 Mg2 41.0(2) . . . . ? C22 Fe3 C21 Mg2 -122.1(3) . . . . ? C25 Fe3 C21 Mg2 121.5(3) . . . . ? C27 Fe3 C21 Mg2 -45.3(2) . . . . ? C26 Fe3 C21 Mg2 -2.2(2) . . . . ? C6 Mg2 C21 C22 -6.4(4) . . . . ? C16 Mg2 C21 C22 -123.5(3) . . . . ? C11 Mg2 C21 C22 143.2(3) . . . . ? C6 Mg2 C21 C25 137.2(3) . . . . ? C16 Mg2 C21 C25 20.0(4) . . . . ? C11 Mg2 C21 C25 -73.2(3) . . . . ? C16 Mg2 C21 Fe3 -51.6(2) . . . . ? N1 Mg1 C21 C22 62.0(3) . . . . ? C1 Mg1 C21 C22 -53.5(3) . . . . ? C11 Mg1 C21 C22 -161.1(3) . . . . ? N1 Mg1 C21 C25 -56.9(3) . . . . ? C1 Mg1 C21 C25 -172.3(3) . . . . ? C11 Mg1 C21 C25 80.1(3) . . . . ? Mg2 Mg1 C21 C25 120.1(3) . . . . ? Li1 Mg1 C21 C25 -122.6(3) . . . . ? N1 Mg1 C21 Fe3 149(3) . . . . ? C1 Mg1 C21 Fe3 33(3) . . . . ? C11 Mg1 C21 Fe3 -74(3) . . . . ? Mg2 Mg1 C21 Fe3 -34(3) . . . . ? Li1 Mg1 C21 Fe3 83(3) . . . . ? Li1 Mg1 C21 Mg2 117.3(2) . . . . ? C25 C21 C22 C23 0.5(4) . . . . ? Fe3 C21 C22 C23 58.7(3) . . . . ? Mg2 C21 C22 C23 150.1(3) . . . . ? Mg1 C21 C22 C23 -125.6(3) . . . . ? C25 C21 C22 Fe3 -58.2(2) . . . . ? Mg2 C21 C22 Fe3 91.4(3) . . . . ? Mg1 C21 C22 Fe3 175.6(2) . . . . ? C28 Fe3 C22 C23 71.0(3) . . . . ? C29 Fe3 C22 C23 33.5(5) . . . . ? C24 Fe3 C22 C23 -37.5(2) . . . . ? C30 Fe3 C22 C23 -168.0(4) . . . . ? C25 Fe3 C22 C23 -81.7(2) . . . . ? C27 Fe3 C22 C23 114.6(2) . . . . ? C21 Fe3 C22 C23 -121.1(3) . . . . ? C26 Fe3 C22 C23 157.7(2) . . . . ? C28 Fe3 C22 C21 -167.9(2) . . . . ? C29 Fe3 C22 C21 154.6(4) . . . . ? C23 Fe3 C22 C21 121.1(3) . . . . ? C24 Fe3 C22 C21 83.6(2) . . . . ? C30 Fe3 C22 C21 -46.9(6) . . . . ? C25 Fe3 C22 C21 39.4(2) . . . . ? C27 Fe3 C22 C21 -124.3(2) . . . . ? C26 Fe3 C22 C21 -81.2(3) . . . . ? C21 C22 C23 C24 -0.4(4) . . . . ? Fe3 C22 C23 C24 60.1(3) . . . . ? C21 C22 C23 Fe3 -60.5(3) . . . . ? C28 Fe3 C23 C24 116.3(2) . . . . ? C29 Fe3 C23 C24 75.4(3) . . . . ? C30 Fe3 C23 C24 51.2(5) . . . . ? C22 Fe3 C23 C24 -118.7(3) . . . . ? C25 Fe3 C23 C24 -38.2(2) . . . . ? C27 Fe3 C23 C24 156.1(2) . . . . ? C21 Fe3 C23 C24 -82.3(2) . . . . ? C26 Fe3 C23 C24 -175.9(4) . . . . ? C28 Fe3 C23 C22 -125.0(2) . . . . ? C29 Fe3 C23 C22 -165.9(2) . . . . ? C24 Fe3 C23 C22 118.7(3) . . . . ? C30 Fe3 C23 C22 169.9(4) . . . . ? C25 Fe3 C23 C22 80.4(2) . . . . ? C27 Fe3 C23 C22 -85.2(3) . . . . ? C21 Fe3 C23 C22 36.4(2) . . . . ? C26 Fe3 C23 C22 -57.3(5) . . . . ? C22 C23 C24 C25 0.1(4) . . . . ? Fe3 C23 C24 C25 60.1(3) . . . . ? C22 C23 C24 Fe3 -60.0(3) . . . . ? C28 Fe3 C24 C23 -78.1(3) . . . . ? C29 Fe3 C24 C23 -119.7(2) . . . . ? C30 Fe3 C24 C23 -158.9(2) . . . . ? C22 Fe3 C24 C23 38.3(2) . . . . ? C25 Fe3 C24 C23 118.5(3) . . . . ? C27 Fe3 C24 C23 -52.2(4) . . . . ? C21 Fe3 C24 C23 81.8(2) . . . . ? C26 Fe3 C24 C23 175.3(4) . . . . ? C28 Fe3 C24 C25 163.5(2) . . . . ? C29 Fe3 C24 C25 121.8(2) . . . . ? C23 Fe3 C24 C25 -118.5(3) . . . . ? C30 Fe3 C24 C25 82.6(3) . . . . ? C22 Fe3 C24 C25 -80.2(2) . . . . ? C27 Fe3 C24 C25 -170.7(3) . . . . ? C21 Fe3 C24 C25 -36.7(2) . . . . ? C26 Fe3 C24 C25 56.8(5) . . . . ? C23 C24 C25 C21 0.3(4) . . . . ? Fe3 C24 C25 C21 60.3(3) . . . . ? C23 C24 C25 Fe3 -60.0(3) . . . . ? C22 C21 C25 C24 -0.5(4) . . . . ? Fe3 C21 C25 C24 -58.8(3) . . . . ? Mg2 C21 C25 C24 -150.3(3) . . . . ? Mg1 C21 C25 C24 123.1(3) . . . . ? C22 C21 C25 Fe3 58.3(2) . . . . ? Mg2 C21 C25 Fe3 -91.5(2) . . . . ? Mg1 C21 C25 Fe3 -178.1(2) . . . . ? C28 Fe3 C25 C24 -35.6(4) . . . . ? C29 Fe3 C25 C24 -74.0(3) . . . . ? C23 Fe3 C25 C24 37.7(2) . . . . ? C30 Fe3 C25 C24 -118.1(2) . . . . ? C22 Fe3 C25 C24 82.1(2) . . . . ? C27 Fe3 C25 C24 164.5(5) . . . . ? C21 Fe3 C25 C24 121.1(3) . . . . ? C26 Fe3 C25 C24 -160.6(2) . . . . ? C28 Fe3 C25 C21 -156.7(3) . . . . ? C29 Fe3 C25 C21 164.9(2) . . . . ? C23 Fe3 C25 C21 -83.4(2) . . . . ? C24 Fe3 C25 C21 -121.1(3) . . . . ? C30 Fe3 C25 C21 120.8(2) . . . . ? C22 Fe3 C25 C21 -39.0(2) . . . . ? C27 Fe3 C25 C21 43.4(7) . . . . ? C26 Fe3 C25 C21 78.3(3) . . . . ? C28 Fe3 C26 C30 -80.3(2) . . . . ? C29 Fe3 C26 C30 -36.3(2) . . . . ? C23 Fe3 C26 C30 -154.3(4) . . . . ? C24 Fe3 C26 C30 34.0(6) . . . . ? C22 Fe3 C26 C30 163.6(2) . . . . ? C25 Fe3 C26 C30 77.3(3) . . . . ? C27 Fe3 C26 C30 -116.2(3) . . . . ? C21 Fe3 C26 C30 120.4(2) . . . . ? C28 Fe3 C26 C27 35.9(2) . . . . ? C29 Fe3 C26 C27 79.9(2) . . . . ? C23 Fe3 C26 C27 -38.0(5) . . . . ? C24 Fe3 C26 C27 150.2(4) . . . . ? C30 Fe3 C26 C27 116.2(3) . . . . ? C22 Fe3 C26 C27 -80.1(3) . . . . ? C25 Fe3 C26 C27 -166.5(2) . . . . ? C21 Fe3 C26 C27 -123.4(2) . . . . ? C28 Fe3 C26 Mg3 155.0(3) . . . . ? C29 Fe3 C26 Mg3 -161.0(3) . . . . ? C23 Fe3 C26 Mg3 81.0(5) . . . . ? C24 Fe3 C26 Mg3 -90.7(5) . . . . ? C30 Fe3 C26 Mg3 -124.7(4) . . . . ? C22 Fe3 C26 Mg3 38.9(3) . . . . ? C25 Fe3 C26 Mg3 -47.5(3) . . . . ? C27 Fe3 C26 Mg3 119.0(3) . . . . ? C21 Fe3 C26 Mg3 -4.3(3) . . . . ? C28 Fe3 C26 Li2 -11.4(8) . . . . ? C29 Fe3 C26 Li2 32.6(8) . . . . ? C23 Fe3 C26 Li2 -85.4(9) . . . . ? C24 Fe3 C26 Li2 102.9(9) . . . . ? C30 Fe3 C26 Li2 68.9(8) . . . . ? C22 Fe3 C26 Li2 -127.5(8) . . . . ? C25 Fe3 C26 Li2 146.2(8) . . . . ? C27 Fe3 C26 Li2 -47.3(8) . . . . ? C21 Fe3 C26 Li2 -170.7(8) . . . . ? N3 Mg3 C26 C30 94.1(4) . . . . ? C16 Mg3 C26 C30 -32.8(4) . . . . ? C6 Mg3 C26 C30 -131.4(3) . . . . ? Li2 Mg3 C26 C30 95.7(4) . . . . ? Mg2 Mg3 C26 C30 -82.5(3) . . . . ? N3 Mg3 C26 C27 -90.2(3) . . . . ? C16 Mg3 C26 C27 143.0(3) . . . . ? C6 Mg3 C26 C27 44.3(3) . . . . ? N3 Mg3 C26 Fe3 -176.5(2) . . . . ? C16 Mg3 C26 Fe3 56.6(3) . . . . ? C6 Mg3 C26 Fe3 -42.0(3) . . . . ? Li2 Mg3 C26 Fe3 -175.0(4) . . . . ? Mg2 Mg3 C26 Fe3 6.8(2) . . . . ? N3 Mg3 C26 Li2 -1.6(3) . . . . ? C16 Mg3 C26 Li2 -128.4(2) . . . . ? C6 Mg3 C26 Li2 132.9(2) . . . . ? C30 C26 C27 C28 0.4(4) . . . . ? Fe3 C26 C27 C28 -57.7(3) . . . . ? Mg3 C26 C27 C28 -176.3(3) . . . . ? Li2 C26 C27 C28 106.8(3) . . . . ? C30 C26 C27 Fe3 58.1(2) . . . . ? Mg3 C26 C27 Fe3 -118.6(3) . . . . ? Li2 C26 C27 Fe3 164.6(3) . . . . ? C29 Fe3 C27 C28 38.9(2) . . . . ? C23 Fe3 C27 C28 -73.0(3) . . . . ? C24 Fe3 C27 C28 -36.6(5) . . . . ? C30 Fe3 C27 C28 83.2(2) . . . . ? C22 Fe3 C27 C28 -116.9(2) . . . . ? C25 Fe3 C27 C28 166.7(5) . . . . ? C21 Fe3 C27 C28 -159.1(2) . . . . ? C26 Fe3 C27 C28 122.4(3) . . . . ? C28 Fe3 C27 C26 -122.4(3) . . . . ? C29 Fe3 C27 C26 -83.6(2) . . . . ? C23 Fe3 C27 C26 164.6(2) . . . . ? C24 Fe3 C27 C26 -159.1(3) . . . . ? C30 Fe3 C27 C26 -39.2(2) . . . . ? C22 Fe3 C27 C26 120.7(2) . . . . ? C25 Fe3 C27 C26 44.3(7) . . . . ? C21 Fe3 C27 C26 78.5(3) . . . . ? C26 C27 C28 C29 -0.7(4) . . . . ? Fe3 C27 C28 C29 -60.2(3) . . . . ? C26 C27 C28 Fe3 59.5(3) . . . . ? C29 Fe3 C28 C27 -117.7(3) . . . . ? C23 Fe3 C28 C27 122.7(2) . . . . ? C24 Fe3 C28 C27 162.9(2) . . . . ? C30 Fe3 C28 C27 -79.3(2) . . . . ? C22 Fe3 C28 C27 83.3(3) . . . . ? C25 Fe3 C28 C27 -171.9(3) . . . . ? C21 Fe3 C28 C27 59.1(5) . . . . ? C26 Fe3 C28 C27 -35.9(2) . . . . ? C23 Fe3 C28 C29 -119.7(2) . . . . ? C24 Fe3 C28 C29 -79.4(3) . . . . ? C30 Fe3 C28 C29 38.3(2) . . . . ? C22 Fe3 C28 C29 -159.1(2) . . . . ? C25 Fe3 C28 C29 -54.3(4) . . . . ? C27 Fe3 C28 C29 117.7(3) . . . . ? C21 Fe3 C28 C29 176.7(4) . . . . ? C26 Fe3 C28 C29 81.7(2) . . . . ? C27 C28 C29 C30 0.7(4) . . . . ? Fe3 C28 C29 C30 -60.1(3) . . . . ? C27 C28 C29 Fe3 60.8(3) . . . . ? C28 Fe3 C29 C30 118.1(3) . . . . ? C23 Fe3 C29 C30 -166.0(2) . . . . ? C24 Fe3 C29 C30 -126.2(2) . . . . ? C22 Fe3 C29 C30 169.5(4) . . . . ? C25 Fe3 C29 C30 -86.2(3) . . . . ? C27 Fe3 C29 C30 79.7(2) . . . . ? C21 Fe3 C29 C30 -58.9(5) . . . . ? C26 Fe3 C29 C30 35.9(2) . . . . ? C23 Fe3 C29 C28 75.8(3) . . . . ? C24 Fe3 C29 C28 115.6(2) . . . . ? C30 Fe3 C29 C28 -118.1(3) . . . . ? C22 Fe3 C29 C28 51.4(5) . . . . ? C25 Fe3 C29 C28 155.7(2) . . . . ? C27 Fe3 C29 C28 -38.5(2) . . . . ? C21 Fe3 C29 C28 -177.1(4) . . . . ? C26 Fe3 C29 C28 -82.2(2) . . . . ? C28 C29 C30 C26 -0.4(4) . . . . ? Fe3 C29 C30 C26 -60.2(3) . . . . ? C28 C29 C30 Fe3 59.7(3) . . . . ? C27 C26 C30 C29 0.0(4) . . . . ? Fe3 C26 C30 C29 58.2(3) . . . . ? Mg3 C26 C30 C29 176.5(3) . . . . ? Li2 C26 C30 C29 -101.6(4) . . . . ? C27 C26 C30 Fe3 -58.2(2) . . . . ? Mg3 C26 C30 Fe3 118.2(3) . . . . ? Li2 C26 C30 Fe3 -159.8(3) . . . . ? C28 Fe3 C30 C29 -38.6(2) . . . . ? C23 Fe3 C30 C29 33.2(5) . . . . ? C24 Fe3 C30 C29 70.2(3) . . . . ? C22 Fe3 C30 C29 -167.5(4) . . . . ? C25 Fe3 C30 C29 113.7(2) . . . . ? C27 Fe3 C30 C29 -82.6(2) . . . . ? C21 Fe3 C30 C29 157.1(2) . . . . ? C26 Fe3 C30 C29 -122.1(3) . . . . ? C28 Fe3 C30 C26 83.5(2) . . . . ? C29 Fe3 C30 C26 122.1(3) . . . . ? C23 Fe3 C30 C26 155.3(4) . . . . ? C24 Fe3 C30 C26 -167.8(2) . . . . ? C22 Fe3 C30 C26 -45.5(6) . . . . ? C25 Fe3 C30 C26 -124.2(2) . . . . ? C27 Fe3 C30 C26 39.4(2) . . . . ? C21 Fe3 C30 C26 -80.8(3) . . . . ? C35 N1 C31 C36 -163.8(3) . . . . ? Li1 N1 C31 C36 -35.7(4) . . . . ? Mg1 N1 C31 C36 55.6(4) . . . . ? C35 N1 C31 C37 78.3(5) . . . . ? Li1 N1 C31 C37 -153.6(4) . . . . ? Mg1 N1 C31 C37 -62.3(4) . . . . ? C35 N1 C31 C32 -46.7(5) . . . . ? Li1 N1 C31 C32 81.4(4) . . . . ? Mg1 N1 C31 C32 172.7(3) . . . . ? N1 C31 C32 C33 51.2(5) . . . . ? C36 C31 C32 C33 167.8(4) . . . . ? C37 C31 C32 C33 -77.6(5) . . . . ? C31 C32 C33 C34 -56.2(5) . . . . ? C32 C33 C34 C35 56.6(5) . . . . ? C31 N1 C35 C38 163.4(4) . . . . ? Li1 N1 C35 C38 38.1(5) . . . . ? Mg1 N1 C35 C38 -55.0(4) . . . . ? C31 N1 C35 C39 -78.7(5) . . . . ? Li1 N1 C35 C39 155.9(4) . . . . ? Mg1 N1 C35 C39 62.8(4) . . . . ? C31 N1 C35 C34 46.2(5) . . . . ? Li1 N1 C35 C34 -79.2(4) . . . . ? Mg1 N1 C35 C34 -172.3(3) . . . . ? C33 C34 C35 N1 -51.1(5) . . . . ? C33 C34 C35 C38 -167.8(4) . . . . ? C33 C34 C35 C39 76.8(5) . . . . ? C44 N2 C40 C41 -2.2(8) . . . . ? Li1 N2 C40 C41 -177.7(5) . . . . ? N2 C40 C41 C42 0.6(8) . . . . ? C40 C41 C42 C43 1.3(8) . . . . ? C41 C42 C43 C44 -1.5(10) . . . . ? C40 N2 C44 C43 2.0(11) . . . . ? Li1 N2 C44 C43 177.2(7) . . . . ? C42 C43 C44 N2 -0.2(13) . . . . ? C49 N3 C45 C50 161.9(3) . . . . ? Li2 N3 C45 C50 35.5(4) . . . . ? Mg3 N3 C45 C50 -56.0(4) . . . . ? C49 N3 C45 C46 45.1(5) . . . . ? Li2 N3 C45 C46 -81.4(4) . . . . ? Mg3 N3 C45 C46 -172.9(3) . . . . ? C49 N3 C45 C51 -78.6(4) . . . . ? Li2 N3 C45 C51 155.0(4) . . . . ? Mg3 N3 C45 C51 63.4(4) . . . . ? N3 C45 C46 C47 -51.1(5) . . . . ? C50 C45 C46 C47 -168.1(4) . . . . ? C51 C45 C46 C47 75.8(5) . . . . ? C45 C46 C47 C48 56.6(5) . . . . ? C46 C47 C48 C49 -56.5(5) . . . . ? C45 N3 C49 C48 -45.3(5) . . . . ? Li2 N3 C49 C48 84.2(4) . . . . ? Mg3 N3 C49 C48 173.9(3) . . . . ? C45 N3 C49 C53 -163.4(3) . . . . ? Li2 N3 C49 C53 -34.0(4) . . . . ? Mg3 N3 C49 C53 55.7(4) . . . . ? C45 N3 C49 C52 78.2(4) . . . . ? Li2 N3 C49 C52 -152.3(4) . . . . ? Mg3 N3 C49 C52 -62.6(4) . . . . ? C47 C48 C49 N3 50.8(5) . . . . ? C47 C48 C49 C53 168.8(4) . . . . ? C47 C48 C49 C52 -76.2(5) . . . . ? C58 N4 C54 C55 -0.9(7) . . . . ? Li2 N4 C54 C55 172.8(4) . . . . ? N4 C54 C55 C56 1.1(7) . . . . ? C54 C55 C56 C57 -0.2(7) . . . . ? C55 C56 C57 C58 -0.7(7) . . . . ? C54 N4 C58 C57 -0.1(7) . . . . ? Li2 N4 C58 C57 -174.0(4) . . . . ? C56 C57 C58 N4 0.9(7) . . . . ? C64 C59 C60 C61 0.7(12) . . . . ? C65 C59 C60 C61 -179.9(8) . . . . ? C31 N1 Li1 N2 -60.8(7) . . . . ? C35 N1 Li1 N2 69.0(7) . . . . ? Mg1 N1 Li1 N2 -177.0(6) . . . . ? C31 N1 Li1 C1 114.5(3) . . . . ? C35 N1 Li1 C1 -115.7(3) . . . . ? Mg1 N1 Li1 C1 -1.7(3) . . . . ? C31 N1 Li1 Mg1 116.3(3) . . . . ? C35 N1 Li1 Mg1 -114.0(3) . . . . ? C31 N1 Li1 C2 140.8(4) . . . . ? C35 N1 Li1 C2 -89.5(4) . . . . ? Mg1 N1 Li1 C2 24.5(3) . . . . ? C40 N2 Li1 N1 172.4(5) . . . . ? C2 C1 Li1 N1 132.7(4) . . . . ? C5 C1 Li1 N1 -123.8(4) . . . . ? Fe1 C1 Li1 N1 172.1(5) . . . . ? Mg1 C1 Li1 N1 1.7(3) . . . . ? C2 C1 Li1 N2 -51.4(5) . . . . ? C5 C1 Li1 N2 52.1(6) . . . . ? Mg1 C1 Li1 N2 177.6(5) . . . . ? C2 C1 Li1 Mg1 131.0(3) . . . . ? C5 C1 Li1 Mg1 -125.5(3) . . . . ? Fe1 C1 Li1 Mg1 170.4(6) . . . . ? C5 C1 Li1 C2 103.5(3) . . . . ? Fe1 C1 Li1 C2 39.4(5) . . . . ? Mg1 C1 Li1 C2 -131.0(3) . . . . ? C1 Mg1 Li1 N1 -177.8(3) . . . . ? C11 Mg1 Li1 N1 -96.8(3) . . . . ? C21 Mg1 Li1 N1 113.8(2) . . . . ? N1 Mg1 Li1 N2 151(6) . . . . ? C1 Mg1 Li1 N2 -27(5) . . . . ? C11 Mg1 Li1 N2 54(6) . . . . ? C21 Mg1 Li1 N2 -95(5) . . . . ? Mg2 Mg1 Li1 N2 -23(6) . . . . ? N1 Mg1 Li1 C1 177.8(3) . . . . ? C11 Mg1 Li1 C1 81.0(3) . . . . ? C21 Mg1 Li1 C1 -68.4(3) . . . . ? Mg2 Mg1 Li1 C1 3.2(3) . . . . ? N1 Mg1 Li1 C2 -158.0(3) . . . . ? C1 Mg1 Li1 C2 24.15(16) . . . . ? C3 C2 Li1 N1 -157.8(4) . . . . ? C1 C2 Li1 N1 -56.5(4) . . . . ? Fe1 C2 Li1 N1 -77.7(5) . . . . ? C3 C2 Li1 N2 37.7(4) . . . . ? C1 C2 Li1 N2 139.1(4) . . . . ? Fe1 C2 Li1 N2 117.8(3) . . . . ? C3 C2 Li1 C1 -101.3(4) . . . . ? Fe1 C2 Li1 C1 -21.2(3) . . . . ? C45 N3 Li2 N4 76.5(6) . . . . ? C49 N3 Li2 N4 -54.5(7) . . . . ? Mg3 N3 Li2 N4 -170.6(6) . . . . ? C45 N3 Li2 C26 -114.5(3) . . . . ? C49 N3 Li2 C26 114.5(3) . . . . ? Mg3 N3 Li2 C26 -1.6(3) . . . . ? C58 N4 Li2 N3 156.7(5) . . . . ? C54 N4 Li2 N3 -16.8(8) . . . . ? C58 N4 Li2 C26 -10.5(6) . . . . ? C54 N4 Li2 C26 176.0(4) . . . . ? C30 C26 Li2 N3 -127.4(4) . . . . ? C27 C26 Li2 N3 127.0(4) . . . . ? Fe3 C26 Li2 N3 170.2(6) . . . . ? Mg3 C26 Li2 N3 1.6(3) . . . . ? C30 C26 Li2 N4 43.3(5) . . . . ? C27 C26 Li2 N4 -62.3(5) . . . . ? Mg3 C26 Li2 N4 172.3(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.451 _refine_diff_density_min -0.470 _refine_diff_density_rms 0.086 #===END