# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Gerhard Erker' _publ_contact_author_email ERKER@UNI-MUENSTER.DE _publ_section_title ; Bis("ferrocene-saliminato") Group 4 Metal Complexes: Synthesis, Structural Features and Use in Homogenous Ziegler-Natta Polymerization Catalysis ; loop_ _publ_author_name 'G. Erker' 'Roland Frohlich' 'Gerald Kehr' 'Jochen Niemeyer' # Attachment '4a.cif' data_erk3731 _database_code_depnum_ccdc_archive 'CCDC 714224' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C69 H78 Fe3 Li3 N3 O3' _chemical_formula_weight 1185.71 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 14.828(1) _cell_length_b 17.780(1) _cell_length_c 23.866(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6292.1(6) _cell_formula_units_Z 4 _cell_measurement_temperature 198(2) _cell_measurement_reflns_used 12657 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2496 _exptl_absorpt_coefficient_mu 0.730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8108 _exptl_absorpt_correction_T_max 0.9306 _exptl_absorpt_process_details 'SORTAV (Blessing, 1995 & 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 198(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37121 _diffrn_reflns_av_R_equivalents 0.0727 _diffrn_reflns_av_sigmaI/netI 0.0879 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 26.30 _reflns_number_total 12696 _reflns_number_gt 9287 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SCHAKAL (Keller, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to Zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on all data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.1372P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.017(10) _refine_ls_number_reflns 12696 _refine_ls_number_parameters 742 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0817 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.0843 _refine_ls_wR_factor_gt 0.0754 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1A Li 0.7704(4) -0.1162(3) 0.1966(2) 0.0393(14) Uani 1 1 d . . . Fe1A Fe 0.69579(3) 0.05708(2) 0.128356(19) 0.02976(12) Uani 1 1 d . . . O1A O 0.84956(13) -0.05431(11) 0.15826(8) 0.0312(5) Uani 1 1 d . . . N1A N 0.69035(16) -0.15083(12) 0.13294(10) 0.0290(6) Uani 1 1 d . . . C1A C 0.80852(19) -0.01439(15) 0.11999(12) 0.0248(7) Uani 1 1 d . . . C2A C 0.7320(2) -0.03729(15) 0.08590(13) 0.0264(7) Uani 1 1 d . . . C3A C 0.7113(2) 0.02279(17) 0.04800(13) 0.0338(8) Uani 1 1 d . . . H3A H 0.6656 0.0223 0.0201 0.041 Uiso 1 1 calc R . . C4A C 0.7709(2) 0.08288(17) 0.05938(14) 0.0367(9) Uani 1 1 d . . . H4A H 0.7719 0.1301 0.0407 0.044 Uiso 1 1 calc R . . C5A C 0.8294(2) 0.06037(16) 0.10372(13) 0.0300(7) Uani 1 1 d . . . H5A H 0.8753 0.0907 0.1199 0.036 Uiso 1 1 calc R . . C6A C 0.6857(2) -0.10864(15) 0.08967(13) 0.0292(7) Uani 1 1 d . . . H6A H 0.6503 -0.1248 0.0587 0.035 Uiso 1 1 calc R . . C7A C 0.6489(2) -0.22336(17) 0.13392(14) 0.0388(9) Uani 1 1 d . . . C8A C 0.7067(3) -0.28548(18) 0.13361(16) 0.0536(11) Uani 1 1 d . . . C9A C 0.6683(5) -0.3564(2) 0.14159(19) 0.0871(17) Uani 1 1 d . . . H9A H 0.7058 -0.3997 0.1425 0.104 Uiso 1 1 calc R . . C10A C 0.5771(5) -0.3640(3) 0.1482(2) 0.107(2) Uani 1 1 d . . . H10A H 0.5519 -0.4127 0.1534 0.128 Uiso 1 1 calc R . . C11A C 0.5216(4) -0.3026(3) 0.1474(2) 0.094(2) Uani 1 1 d . . . H11A H 0.4584 -0.3093 0.1516 0.113 Uiso 1 1 calc R . . C12A C 0.5556(3) -0.2314(2) 0.14050(17) 0.0575(11) Uani 1 1 d . . . C13A C 0.8069(3) -0.2763(2) 0.1255(2) 0.0731(14) Uani 1 1 d . . . H13A H 0.8178 -0.2223 0.1158 0.088 Uiso 1 1 calc R . . C14A C 0.8431(4) -0.3232(3) 0.0771(2) 0.109(2) Uani 1 1 d . . . H14A H 0.8335 -0.3766 0.0850 0.164 Uiso 1 1 calc R . . H14B H 0.9078 -0.3136 0.0726 0.164 Uiso 1 1 calc R . . H14C H 0.8114 -0.3095 0.0425 0.164 Uiso 1 1 calc R . . C15A C 0.8588(4) -0.2924(3) 0.1792(2) 0.114(2) Uani 1 1 d . . . H15A H 0.8316 -0.2644 0.2103 0.170 Uiso 1 1 calc R . . H15B H 0.9218 -0.2768 0.1746 0.170 Uiso 1 1 calc R . . H15C H 0.8565 -0.3464 0.1873 0.170 Uiso 1 1 calc R . . C16A C 0.4908(3) -0.1639(3) 0.1395(2) 0.0796(15) Uani 1 1 d . . . H16A H 0.5283 -0.1173 0.1420 0.095 Uiso 1 1 calc R . . C17A C 0.4381(4) -0.1595(3) 0.0862(2) 0.0980(18) Uani 1 1 d . . . H17A H 0.4797 -0.1550 0.0544 0.147 Uiso 1 1 calc R . . H17B H 0.3984 -0.1155 0.0873 0.147 Uiso 1 1 calc R . . H17C H 0.4017 -0.2052 0.0819 0.147 Uiso 1 1 calc R . . C18A C 0.4271(3) -0.1638(5) 0.1890(2) 0.158(4) Uani 1 1 d . . . H18A H 0.3784 -0.1276 0.1824 0.237 Uiso 1 1 calc R . . H18B H 0.4602 -0.1495 0.2230 0.237 Uiso 1 1 calc R . . H18C H 0.4014 -0.2141 0.1939 0.237 Uiso 1 1 calc R . . C21A C 0.6257(3) 0.0306(2) 0.19862(18) 0.0557(11) Uani 1 1 d . . . H21A H 0.6290 -0.0161 0.2179 0.067 Uiso 1 1 calc R . . C22A C 0.5665(3) 0.0482(2) 0.1559(2) 0.0625(12) Uani 1 1 d . . . H22A H 0.5218 0.0158 0.1408 0.075 Uiso 1 1 calc R . . C23A C 0.5837(3) 0.1212(3) 0.13892(19) 0.0675(13) Uani 1 1 d . . . H23A H 0.5527 0.1473 0.1100 0.081 Uiso 1 1 calc R . . C24A C 0.6534(3) 0.1498(2) 0.17109(19) 0.0618(12) Uani 1 1 d . . . H24A H 0.6786 0.1987 0.1682 0.074 Uiso 1 1 calc R . . C25A C 0.6801(3) 0.0935(2) 0.20866(16) 0.0566(10) Uani 1 1 d . . . H25A H 0.7265 0.0973 0.2359 0.068 Uiso 1 1 calc R . . Li1B Li 0.8836(4) -0.1166(3) 0.2979(2) 0.0379(13) Uani 1 1 d . . . Fe1B Fe 0.61249(3) -0.12412(2) 0.359416(19) 0.02824(11) Uani 1 1 d . . . O1B O 0.76978(13) -0.13533(11) 0.27160(8) 0.0315(5) Uani 1 1 d . . . N1B N 0.87013(16) -0.12615(12) 0.38163(10) 0.0249(6) Uani 1 1 d . . . C1B C 0.7131(2) -0.17003(15) 0.30529(13) 0.0265(7) Uani 1 1 d . . . C2B C 0.72730(19) -0.18607(14) 0.36400(13) 0.0238(7) Uani 1 1 d . . . C3B C 0.6496(2) -0.22695(15) 0.38401(15) 0.0338(8) Uani 1 1 d . . . H3B H 0.6413 -0.2462 0.4208 0.041 Uiso 1 1 calc R . . C4B C 0.5884(2) -0.23304(17) 0.33927(16) 0.0395(9) Uani 1 1 d . . . H4B H 0.5314 -0.2574 0.3407 0.047 Uiso 1 1 calc R . . C5B C 0.6256(2) -0.19700(16) 0.29192(15) 0.0350(8) Uani 1 1 d . . . H5B H 0.5967 -0.1916 0.2566 0.042 Uiso 1 1 calc R . . C6B C 0.7978(2) -0.15788(15) 0.39910(12) 0.0257(7) Uani 1 1 d . . . H6B H 0.7905 -0.1631 0.4385 0.031 Uiso 1 1 calc R . . C7B C 0.9303(2) -0.09626(16) 0.42252(13) 0.0270(7) Uani 1 1 d . . . C8B C 0.9425(2) -0.01792(17) 0.42340(14) 0.0334(8) Uani 1 1 d . . . C9B C 1.0034(2) 0.01179(19) 0.46201(16) 0.0420(9) Uani 1 1 d . . . H9B H 1.0130 0.0646 0.4630 0.050 Uiso 1 1 calc R . . C10B C 1.0498(2) -0.0336(2) 0.49877(15) 0.0448(9) Uani 1 1 d . . . H10B H 1.0904 -0.0121 0.5251 0.054 Uiso 1 1 calc R . . C11B C 1.0372(2) -0.11009(19) 0.49732(14) 0.0403(9) Uani 1 1 d . . . H11B H 1.0698 -0.1409 0.5228 0.048 Uiso 1 1 calc R . . C12B C 0.9780(2) -0.14378(16) 0.45952(13) 0.0299(8) Uani 1 1 d . . . C13B C 0.8913(2) 0.03261(16) 0.38233(14) 0.0402(9) Uani 1 1 d . . . H13B H 0.8388 0.0031 0.3680 0.048 Uiso 1 1 calc R . . C14B C 0.9502(3) 0.0523(2) 0.33214(17) 0.0633(12) Uani 1 1 d . . . H14D H 0.9145 0.0803 0.3046 0.095 Uiso 1 1 calc R . . H14E H 0.9729 0.0059 0.3149 0.095 Uiso 1 1 calc R . . H14F H 1.0012 0.0832 0.3445 0.095 Uiso 1 1 calc R . . C15B C 0.8539(3) 0.10337(19) 0.40990(18) 0.0673(13) Uani 1 1 d . . . H15D H 0.8161 0.0893 0.4419 0.101 Uiso 1 1 calc R . . H15E H 0.8177 0.1314 0.3827 0.101 Uiso 1 1 calc R . . H15F H 0.9040 0.1349 0.4229 0.101 Uiso 1 1 calc R . . C16B C 0.9677(2) -0.22881(17) 0.45871(15) 0.0390(9) Uani 1 1 d . . . H16B H 0.9287 -0.2419 0.4260 0.047 Uiso 1 1 calc R . . C17B C 0.9213(3) -0.2591(2) 0.51139(16) 0.0506(10) Uani 1 1 d . . . H17D H 0.9593 -0.2492 0.5442 0.076 Uiso 1 1 calc R . . H17E H 0.9119 -0.3134 0.5075 0.076 Uiso 1 1 calc R . . H17F H 0.8629 -0.2340 0.5162 0.076 Uiso 1 1 calc R . . C18B C 1.0589(3) -0.26862(19) 0.45036(16) 0.0517(10) Uani 1 1 d . . . H18D H 1.0876 -0.2499 0.4161 0.078 Uiso 1 1 calc R . . H18E H 1.0491 -0.3230 0.4471 0.078 Uiso 1 1 calc R . . H18F H 1.0981 -0.2584 0.4826 0.078 Uiso 1 1 calc R . . C21B C 0.6332(2) -0.02818(17) 0.40527(16) 0.0405(9) Uani 1 1 d . . . H21B H 0.6865 -0.0159 0.4254 0.049 Uiso 1 1 calc R . . C22B C 0.6152(3) -0.01028(17) 0.34906(16) 0.0449(10) Uani 1 1 d . . . H22B H 0.6540 0.0166 0.3245 0.054 Uiso 1 1 calc R . . C23B C 0.5290(3) -0.03942(19) 0.33552(17) 0.0512(11) Uani 1 1 d . . . H23B H 0.4998 -0.0358 0.3002 0.061 Uiso 1 1 calc R . . C24B C 0.4947(2) -0.07444(19) 0.38334(17) 0.0462(10) Uani 1 1 d . . . H24B H 0.4379 -0.0989 0.3861 0.055 Uiso 1 1 calc R . . C25B C 0.5582(2) -0.06749(18) 0.42663(15) 0.0413(9) Uani 1 1 d . . . H25B H 0.5518 -0.0860 0.4638 0.050 Uiso 1 1 calc R . . Li1C Li 0.9651(4) -0.0666(3) 0.1813(2) 0.0381(13) Uani 1 1 d . . . Fe1C Fe 1.17037(3) -0.15764(2) 0.293592(19) 0.03061(12) Uani 1 1 d . . . O1C O 0.97751(13) -0.11651(12) 0.24803(9) 0.0339(5) Uani 1 1 d . . . N1C N 1.08787(16) -0.08107(13) 0.14636(10) 0.0279(6) Uani 1 1 d . . . C1C C 1.0422(2) -0.16639(16) 0.25309(13) 0.0282(7) Uani 1 1 d . . . C2C C 1.1175(2) -0.17667(15) 0.21529(12) 0.0258(7) Uani 1 1 d . . . C3C C 1.1705(2) -0.23892(16) 0.23550(13) 0.0333(8) Uani 1 1 d . . . H3C H 1.2236 -0.2585 0.2187 0.040 Uiso 1 1 calc R . . C4C C 1.1289(2) -0.26564(17) 0.28506(15) 0.0426(9) Uani 1 1 d . . . H4C H 1.1486 -0.3071 0.3070 0.051 Uiso 1 1 calc R . . C5C C 1.0532(2) -0.22021(16) 0.29632(15) 0.0359(8) Uani 1 1 d . . . H5C H 1.0152 -0.2249 0.3282 0.043 Uiso 1 1 calc R . . C6C C 1.1391(2) -0.13120(15) 0.16687(12) 0.0258(7) Uani 1 1 d . . . H6C H 1.1956 -0.1395 0.1491 0.031 Uiso 1 1 calc R . . C7C C 1.1199(2) -0.04198(16) 0.09705(14) 0.0325(8) Uani 1 1 d . . . C8C C 1.0933(3) -0.06884(18) 0.04465(15) 0.0443(9) Uani 1 1 d . . . C9C C 1.1249(3) -0.0311(2) -0.00231(16) 0.0636(12) Uani 1 1 d . . . H9C H 1.1081 -0.0485 -0.0385 0.076 Uiso 1 1 calc R . . C10C C 1.1791(3) 0.0301(2) 0.00199(19) 0.0645(12) Uani 1 1 d . . . H10C H 1.2013 0.0540 -0.0309 0.077 Uiso 1 1 calc R . . C11C C 1.2018(3) 0.0575(2) 0.0537(2) 0.0603(11) Uani 1 1 d . . . H11C H 1.2379 0.1015 0.0562 0.072 Uiso 1 1 calc R . . C12C C 1.1727(2) 0.02191(18) 0.10292(16) 0.0426(9) Uani 1 1 d . . . C13C C 1.0318(3) -0.13714(19) 0.03883(16) 0.0599(12) Uani 1 1 d . . . H13C H 1.0109 -0.1511 0.0773 0.072 Uiso 1 1 calc R . . C14C C 1.0859(4) -0.2039(2) 0.0158(2) 0.0907(17) Uani 1 1 d . . . H14G H 1.0476 -0.2488 0.0152 0.136 Uiso 1 1 calc R . . H14H H 1.1383 -0.2130 0.0399 0.136 Uiso 1 1 calc R . . H14I H 1.1062 -0.1925 -0.0223 0.136 Uiso 1 1 calc R . . C15C C 0.9481(3) -0.1214(2) 0.00357(19) 0.0683(12) Uani 1 1 d . . . H15G H 0.9138 -0.0801 0.0204 0.102 Uiso 1 1 calc R . . H15H H 0.9104 -0.1667 0.0021 0.102 Uiso 1 1 calc R . . H15I H 0.9663 -0.1074 -0.0345 0.102 Uiso 1 1 calc R . . C16C C 1.1936(3) 0.0555(2) 0.15971(17) 0.0633(12) Uani 1 1 d . . . H16C H 1.1762 0.0179 0.1889 0.076 Uiso 1 1 calc R . . C17C C 1.1362(5) 0.1256(3) 0.1685(3) 0.143(3) Uani 1 1 d . . . H17G H 1.1460 0.1606 0.1374 0.215 Uiso 1 1 calc R . . H17H H 1.1532 0.1498 0.2038 0.215 Uiso 1 1 calc R . . H17I H 1.0724 0.1114 0.1698 0.215 Uiso 1 1 calc R . . C18C C 1.2935(4) 0.0737(3) 0.1675(3) 0.134(3) Uani 1 1 d . . . H18G H 1.3289 0.0274 0.1643 0.200 Uiso 1 1 calc R . . H18H H 1.3029 0.0961 0.2046 0.200 Uiso 1 1 calc R . . H18I H 1.3127 0.1094 0.1385 0.200 Uiso 1 1 calc R . . C21C C 1.2437(2) -0.1486(2) 0.36581(16) 0.0507(10) Uani 1 1 d . . . H21C H 1.2511 -0.1867 0.3933 0.061 Uiso 1 1 calc R . . C22C C 1.2996(2) -0.1370(2) 0.31874(14) 0.0436(9) Uani 1 1 d . . . H22C H 1.3507 -0.1662 0.3085 0.052 Uiso 1 1 calc R . . C23C C 1.2655(2) -0.07408(18) 0.28964(17) 0.0434(9) Uani 1 1 d . . . H23C H 1.2907 -0.0527 0.2567 0.052 Uiso 1 1 calc R . . C24C C 1.1880(2) -0.04833(19) 0.31742(16) 0.0486(10) Uani 1 1 d . . . H24C H 1.1511 -0.0074 0.3061 0.058 Uiso 1 1 calc R . . C25C C 1.1745(3) -0.0937(2) 0.36503(16) 0.0515(10) Uani 1 1 d . . . H25C H 1.1275 -0.0885 0.3918 0.062 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Li1A 0.046(3) 0.047(3) 0.026(3) 0.005(3) 0.001(3) -0.011(3) Fe1A 0.0268(3) 0.0299(2) 0.0325(3) 0.0014(2) -0.0023(2) 0.00164(18) O1A 0.0234(12) 0.0407(11) 0.0296(13) 0.0139(10) -0.0043(10) 0.0007(9) N1A 0.0330(15) 0.0314(13) 0.0227(15) -0.0001(12) 0.0053(13) -0.0041(11) C1A 0.0182(16) 0.0323(16) 0.0240(18) 0.0041(13) 0.0044(15) 0.0026(13) C2A 0.0229(17) 0.0358(17) 0.0206(19) 0.0003(13) -0.0007(14) 0.0008(13) C3A 0.033(2) 0.0479(18) 0.0201(18) 0.0066(15) -0.0054(16) -0.0006(15) C4A 0.045(2) 0.0359(18) 0.029(2) 0.0149(15) -0.0005(17) -0.0037(15) C5A 0.0253(17) 0.0345(17) 0.0303(19) 0.0029(14) 0.0004(15) -0.0073(14) C6A 0.0265(18) 0.0373(18) 0.0240(19) -0.0039(14) 0.0011(15) -0.0057(14) C7A 0.055(2) 0.0365(18) 0.025(2) -0.0025(15) 0.0035(18) -0.0194(16) C8A 0.089(3) 0.035(2) 0.036(2) 0.0040(17) -0.013(2) -0.0069(19) C9A 0.164(6) 0.035(2) 0.062(3) 0.013(2) -0.035(4) -0.019(3) C10A 0.188(7) 0.072(4) 0.060(4) 0.010(3) -0.012(4) -0.084(5) C11A 0.116(5) 0.103(4) 0.063(4) -0.017(3) 0.022(3) -0.079(4) C12A 0.063(3) 0.070(3) 0.039(3) -0.023(2) 0.020(2) -0.035(2) C13A 0.087(4) 0.046(2) 0.086(4) -0.006(2) -0.021(3) 0.027(2) C14A 0.124(5) 0.108(4) 0.097(5) -0.021(3) -0.003(4) 0.038(4) C15A 0.135(6) 0.095(4) 0.110(5) -0.033(3) -0.056(4) 0.060(4) C16A 0.049(3) 0.098(3) 0.091(4) -0.048(3) 0.030(3) -0.028(2) C17A 0.132(5) 0.087(3) 0.076(4) 0.000(3) 0.025(4) 0.001(3) C18A 0.043(3) 0.373(11) 0.057(4) -0.043(5) 0.008(3) 0.036(5) C21A 0.068(3) 0.044(2) 0.055(3) -0.0039(19) 0.037(3) -0.002(2) C22A 0.030(2) 0.076(3) 0.082(4) -0.033(3) 0.017(2) -0.002(2) C23A 0.058(3) 0.072(3) 0.073(3) -0.010(3) -0.004(3) 0.043(2) C24A 0.077(3) 0.031(2) 0.078(3) -0.010(2) 0.026(3) 0.001(2) C25A 0.051(3) 0.082(3) 0.037(2) -0.023(2) 0.007(2) 0.004(2) Li1B 0.032(3) 0.062(3) 0.020(3) 0.011(3) 0.002(3) -0.002(3) Fe1B 0.0229(2) 0.0336(2) 0.0282(3) 0.0010(2) 0.0042(2) 0.00084(19) O1B 0.0269(12) 0.0478(13) 0.0198(12) 0.0055(9) 0.0054(10) -0.0035(10) N1B 0.0250(14) 0.0304(12) 0.0192(14) 0.0024(11) 0.0009(12) 0.0036(11) C1B 0.0287(18) 0.0278(15) 0.0228(19) -0.0025(13) 0.0039(15) 0.0013(13) C2B 0.0223(16) 0.0257(14) 0.0234(19) 0.0056(13) 0.0028(15) 0.0018(12) C3B 0.037(2) 0.0321(17) 0.033(2) 0.0072(14) 0.0086(17) -0.0016(14) C4B 0.032(2) 0.0391(19) 0.047(2) 0.0000(17) 0.0048(18) -0.0124(15) C5B 0.031(2) 0.0411(18) 0.033(2) -0.0040(16) -0.0052(18) -0.0065(15) C6B 0.0303(19) 0.0299(15) 0.0169(16) 0.0040(13) 0.0039(15) 0.0090(14) C7B 0.0265(18) 0.0368(18) 0.0176(18) -0.0028(14) 0.0071(15) 0.0039(13) C8B 0.032(2) 0.040(2) 0.028(2) -0.0016(15) 0.0076(17) -0.0012(15) C9B 0.045(2) 0.0401(19) 0.040(2) -0.0027(17) 0.0093(19) -0.0094(17) C10B 0.037(2) 0.065(3) 0.033(2) -0.0125(18) -0.0002(18) -0.0104(18) C11B 0.039(2) 0.055(2) 0.027(2) -0.0017(17) -0.0025(17) 0.0072(17) C12B 0.0266(18) 0.0413(19) 0.0217(19) -0.0041(15) 0.0037(15) 0.0068(14) C13B 0.040(2) 0.0383(18) 0.042(2) 0.0063(15) 0.0003(19) 0.0005(15) C14B 0.073(3) 0.066(2) 0.051(3) 0.021(2) 0.009(2) 0.001(2) C15B 0.083(3) 0.048(2) 0.071(3) -0.005(2) -0.006(3) 0.022(2) C16B 0.043(2) 0.042(2) 0.033(2) -0.0013(16) -0.0084(18) 0.0115(16) C17B 0.056(3) 0.047(2) 0.048(3) 0.0088(18) 0.001(2) 0.0049(18) C18B 0.065(3) 0.057(2) 0.033(2) -0.0008(18) -0.004(2) 0.027(2) C21B 0.036(2) 0.0375(19) 0.048(3) -0.0092(16) 0.0012(19) 0.0008(15) C22B 0.054(3) 0.0348(19) 0.046(3) 0.0056(16) 0.018(2) 0.0082(17) C23B 0.053(3) 0.053(2) 0.047(3) -0.0047(19) -0.009(2) 0.027(2) C24B 0.027(2) 0.060(2) 0.051(3) -0.010(2) 0.012(2) 0.0057(16) C25B 0.039(2) 0.051(2) 0.034(2) -0.0046(17) 0.0085(19) 0.0059(17) Li1C 0.026(3) 0.056(3) 0.032(3) 0.010(3) 0.005(3) 0.003(3) Fe1C 0.0255(3) 0.0413(2) 0.0250(3) 0.0030(2) -0.0022(2) 0.00153(19) O1C 0.0202(12) 0.0574(14) 0.0240(13) 0.0107(11) 0.0034(10) 0.0018(10) N1C 0.0267(15) 0.0346(14) 0.0223(15) 0.0047(11) 0.0009(12) -0.0010(11) C1C 0.0231(18) 0.0370(17) 0.0246(19) 0.0032(15) -0.0061(15) -0.0087(14) C2C 0.0266(17) 0.0320(16) 0.0188(18) 0.0020(13) -0.0003(15) -0.0041(13) C3C 0.0346(19) 0.0346(17) 0.031(2) 0.0015(14) -0.0047(17) 0.0078(15) C4C 0.057(3) 0.0339(18) 0.037(2) 0.0116(16) -0.006(2) 0.0043(16) C5C 0.034(2) 0.0454(19) 0.028(2) 0.0111(16) -0.0017(17) -0.0081(15) C6C 0.0237(17) 0.0328(16) 0.0210(18) -0.0028(14) 0.0020(14) 0.0002(13) C7C 0.0274(18) 0.0374(18) 0.033(2) 0.0130(15) 0.0080(17) 0.0071(15) C8C 0.060(3) 0.042(2) 0.031(2) 0.0083(17) 0.0107(19) 0.0048(17) C9C 0.095(4) 0.066(3) 0.030(2) 0.0174(19) 0.014(2) 0.011(2) C10C 0.070(3) 0.068(3) 0.056(3) 0.035(2) 0.028(3) 0.009(2) C11C 0.050(3) 0.055(2) 0.076(3) 0.033(2) 0.010(2) -0.007(2) C12C 0.035(2) 0.047(2) 0.046(2) 0.0153(17) 0.0044(19) 0.0012(17) C13C 0.100(4) 0.050(2) 0.029(2) 0.0030(18) 0.002(2) -0.008(2) C14C 0.136(5) 0.049(3) 0.087(4) 0.005(2) -0.026(4) 0.016(3) C15C 0.073(3) 0.070(3) 0.062(3) 0.001(2) -0.007(3) -0.005(2) C16C 0.077(3) 0.047(2) 0.066(3) 0.017(2) -0.021(3) -0.019(2) C17C 0.210(8) 0.116(4) 0.104(5) -0.050(4) -0.050(5) 0.048(5) C18C 0.125(5) 0.138(5) 0.138(6) 0.057(4) -0.064(4) -0.085(4) C21C 0.042(2) 0.081(3) 0.029(2) 0.005(2) -0.0191(19) -0.0067(19) C22C 0.0222(19) 0.068(2) 0.041(2) -0.0019(18) -0.0077(18) 0.0039(16) C23C 0.033(2) 0.053(2) 0.044(2) 0.0012(19) 0.0025(19) -0.0131(16) C24C 0.039(2) 0.047(2) 0.060(3) -0.0113(19) -0.010(2) 0.0022(17) C25C 0.037(2) 0.079(2) 0.039(2) -0.023(2) 0.004(2) -0.0055(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 Li1A O1B 1.823(6) . ? Li1A O1A 1.850(5) . ? Li1A N1A 2.024(6) . ? Li1A C1A 2.634(6) . ? Li1A Li1B 2.944(8) . ? Li1A Li1C 3.040(8) . ? Fe1A C3A 2.025(3) . ? Fe1A C21A 2.028(4) . ? Fe1A C23A 2.031(3) . ? Fe1A C2A 2.032(3) . ? Fe1A C22A 2.033(4) . ? Fe1A C25A 2.036(4) . ? Fe1A C24A 2.038(3) . ? Fe1A C4A 2.040(3) . ? Fe1A C5A 2.067(3) . ? Fe1A C1A 2.109(3) . ? O1A C1A 1.307(3) . ? O1A Li1C 1.812(6) . ? N1A C6A 1.278(4) . ? N1A C7A 1.429(4) . ? C1A C5A 1.419(4) . ? C1A C2A 1.454(4) . ? C2A C3A 1.433(4) . ? C2A C6A 1.445(4) . ? C3A C4A 1.413(4) . ? C4A C5A 1.425(4) . ? C7A C8A 1.399(5) . ? C7A C12A 1.399(5) . ? C8A C9A 1.397(5) . ? C8A C13A 1.507(6) . ? C9A C10A 1.369(8) . ? C10A C11A 1.368(8) . ? C11A C12A 1.372(6) . ? C12A C16A 1.537(6) . ? C13A C14A 1.522(6) . ? C13A C15A 1.523(6) . ? C16A C17A 1.495(7) . ? C16A C18A 1.513(6) . ? C21A C22A 1.382(6) . ? C21A C25A 1.400(5) . ? C22A C23A 1.382(6) . ? C23A C24A 1.385(6) . ? C24A C25A 1.401(5) . ? Li1B O1C 1.832(6) . ? Li1B O1B 1.832(6) . ? Li1B N1B 2.015(6) . ? Li1B C1B 2.707(6) . ? Li1B C1C 2.731(6) . ? Li1B Li1C 3.162(8) . ? Fe1B C3B 1.997(3) . ? Fe1B C4B 2.027(3) . ? Fe1B C2B 2.031(3) . ? Fe1B C23B 2.031(3) . ? Fe1B C24B 2.039(3) . ? Fe1B C22B 2.040(3) . ? Fe1B C21B 2.050(3) . ? Fe1B C25B 2.058(3) . ? Fe1B C5B 2.076(3) . ? Fe1B C1B 2.135(3) . ? O1B C1B 1.317(3) . ? N1B C6B 1.281(3) . ? N1B C7B 1.425(4) . ? C1B C5B 1.419(4) . ? C1B C2B 1.445(4) . ? C2B C6B 1.430(4) . ? C2B C3B 1.443(4) . ? C3B C4B 1.405(5) . ? C4B C5B 1.411(5) . ? C7B C8B 1.405(4) . ? C7B C12B 1.412(4) . ? C8B C9B 1.394(5) . ? C8B C13B 1.531(4) . ? C9B C10B 1.376(5) . ? C10B C11B 1.373(5) . ? C11B C12B 1.394(4) . ? C12B C16B 1.520(4) . ? C13B C14B 1.523(5) . ? C13B C15B 1.524(4) . ? C16B C17B 1.531(5) . ? C16B C18B 1.540(5) . ? C21B C22B 1.404(5) . ? C21B C25B 1.409(5) . ? C22B C23B 1.416(5) . ? C23B C24B 1.396(5) . ? C24B C25B 1.403(5) . ? Li1C O1C 1.833(6) . ? Li1C N1C 2.019(6) . ? Li1C C1C 2.720(6) . ? Fe1C C3C 2.003(3) . ? Fe1C C4C 2.027(3) . ? Fe1C C22C 2.041(3) . ? Fe1C C24C 2.042(3) . ? Fe1C C21C 2.044(3) . ? Fe1C C25C 2.050(3) . ? Fe1C C23C 2.050(3) . ? Fe1C C2C 2.054(3) . ? Fe1C C5C 2.064(3) . ? Fe1C C1C 2.138(3) . ? O1C C1C 1.312(4) . ? N1C C6C 1.269(4) . ? N1C C7C 1.447(4) . ? C1C C5C 1.417(4) . ? C1C C2C 1.447(4) . ? C2C C3C 1.440(4) . ? C2C C6C 1.446(4) . ? C3C C4C 1.416(5) . ? C4C C5C 1.408(5) . ? C7C C12C 1.387(4) . ? C7C C8C 1.395(5) . ? C8C C9C 1.388(5) . ? C8C C13C 1.524(5) . ? C9C C10C 1.357(6) . ? C10C C11C 1.368(6) . ? C11C C12C 1.404(5) . ? C12C C16C 1.513(5) . ? C13C C15C 1.526(6) . ? C13C C14C 1.534(6) . ? C16C C17C 1.522(7) . ? C16C C18C 1.527(6) . ? C21C C22C 1.411(5) . ? C21C C25C 1.415(5) . ? C22C C23C 1.411(5) . ? C23C C24C 1.403(5) . ? C24C C25C 1.408(5) . ? 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 O1B Li1A O1A 126.9(3) . . ? O1B Li1A N1A 132.6(3) . . ? O1A Li1A N1A 100.5(3) . . ? O1B Li1A C1A 144.2(3) . . ? O1A Li1A C1A 27.42(12) . . ? N1A Li1A C1A 79.29(19) . . ? O1B Li1A Li1B 36.43(17) . . ? O1A Li1A Li1B 92.6(2) . . ? N1A Li1A Li1B 161.9(3) . . ? C1A Li1A Li1B 116.7(2) . . ? O1B Li1A Li1C 100.2(3) . . ? O1A Li1A Li1C 33.48(16) . . ? N1A Li1A Li1C 123.7(3) . . ? C1A Li1A Li1C 60.89(16) . . ? Li1B Li1A Li1C 63.78(19) . . ? C3A Fe1A C21A 140.46(15) . . ? C3A Fe1A C23A 112.30(16) . . ? C21A Fe1A C23A 66.95(18) . . ? C3A Fe1A C2A 41.36(12) . . ? C21A Fe1A C2A 110.83(13) . . ? C23A Fe1A C2A 137.83(17) . . ? C3A Fe1A C22A 112.95(16) . . ? C21A Fe1A C22A 39.79(16) . . ? C23A Fe1A C22A 39.77(17) . . ? C2A Fe1A C22A 110.25(14) . . ? C3A Fe1A C25A 178.97(15) . . ? C21A Fe1A C25A 40.28(15) . . ? C23A Fe1A C25A 67.12(17) . . ? C2A Fe1A C25A 139.64(15) . . ? C22A Fe1A C25A 67.21(17) . . ? C3A Fe1A C24A 138.80(16) . . ? C21A Fe1A C24A 67.43(15) . . ? C23A Fe1A C24A 39.79(16) . . ? C2A Fe1A C24A 177.28(15) . . ? C22A Fe1A C24A 67.05(16) . . ? C25A Fe1A C24A 40.22(15) . . ? C3A Fe1A C4A 40.67(12) . . ? C21A Fe1A C4A 177.71(18) . . ? C23A Fe1A C4A 114.90(17) . . ? C2A Fe1A C4A 68.84(12) . . ? C22A Fe1A C4A 142.51(18) . . ? C25A Fe1A C4A 138.63(15) . . ? C24A Fe1A C4A 112.98(14) . . ? C3A Fe1A C5A 68.30(12) . . ? C21A Fe1A C5A 137.10(17) . . ? C23A Fe1A C5A 143.50(17) . . ? C2A Fe1A C5A 68.19(12) . . ? C22A Fe1A C5A 176.30(17) . . ? C25A Fe1A C5A 111.61(15) . . ? C24A Fe1A C5A 114.53(15) . . ? C4A Fe1A C5A 40.60(12) . . ? C3A Fe1A C1A 68.83(12) . . ? C21A Fe1A C1A 110.14(14) . . ? C23A Fe1A C1A 176.72(16) . . ? C2A Fe1A C1A 41.06(11) . . ? C22A Fe1A C1A 136.99(15) . . ? C25A Fe1A C1A 111.80(14) . . ? C24A Fe1A C1A 141.19(16) . . ? C4A Fe1A C1A 68.05(12) . . ? C5A Fe1A C1A 39.71(11) . . ? C1A O1A Li1C 135.8(2) . . ? C1A O1A Li1A 111.9(2) . . ? Li1C O1A Li1A 112.2(3) . . ? C6A N1A C7A 121.3(3) . . ? C6A N1A Li1A 117.3(2) . . ? C7A N1A Li1A 121.0(2) . . ? O1A C1A C5A 126.7(3) . . ? O1A C1A C2A 127.0(2) . . ? C5A C1A C2A 106.2(3) . . ? O1A C1A Fe1A 129.0(2) . . ? C5A C1A Fe1A 68.56(16) . . ? C2A C1A Fe1A 66.63(16) . . ? C5A C1A Li1A 151.7(2) . . ? C2A C1A Li1A 91.6(2) . . ? Fe1A C1A Li1A 100.27(16) . . ? C3A C2A C6A 126.3(3) . . ? C3A C2A C1A 108.1(2) . . ? C6A C2A C1A 125.6(3) . . ? C3A C2A Fe1A 69.06(17) . . ? C6A C2A Fe1A 124.6(2) . . ? C1A C2A Fe1A 72.31(16) . . ? C4A C3A C2A 108.0(3) . . ? C4A C3A Fe1A 70.23(19) . . ? C2A C3A Fe1A 69.58(17) . . ? C3A C4A C5A 108.1(3) . . ? C3A C4A Fe1A 69.10(18) . . ? C5A C4A Fe1A 70.72(18) . . ? C1A C5A C4A 109.5(3) . . ? C1A C5A Fe1A 71.74(17) . . ? C4A C5A Fe1A 68.67(18) . . ? N1A C6A C2A 122.7(3) . . ? C8A C7A C12A 121.8(3) . . ? C8A C7A N1A 116.6(3) . . ? C12A C7A N1A 121.3(3) . . ? C9A C8A C7A 117.5(4) . . ? C9A C8A C13A 121.1(4) . . ? C7A C8A C13A 121.3(3) . . ? C10A C9A C8A 120.5(5) . . ? C11A C10A C9A 121.0(4) . . ? C10A C11A C12A 121.1(5) . . ? C11A C12A C7A 118.1(5) . . ? C11A C12A C16A 119.4(4) . . ? C7A C12A C16A 122.5(3) . . ? C8A C13A C14A 112.7(4) . . ? C8A C13A C15A 111.7(4) . . ? C14A C13A C15A 110.9(4) . . ? C17A C16A C18A 109.8(4) . . ? C17A C16A C12A 112.4(4) . . ? C18A C16A C12A 112.3(5) . . ? C22A C21A C25A 108.1(4) . . ? C22A C21A Fe1A 70.3(2) . . ? C25A C21A Fe1A 70.2(2) . . ? C21A C22A C23A 108.2(4) . . ? C21A C22A Fe1A 69.9(2) . . ? C23A C22A Fe1A 70.1(2) . . ? C22A C23A C24A 108.6(4) . . ? C22A C23A Fe1A 70.2(2) . . ? C24A C23A Fe1A 70.3(2) . . ? C23A C24A C25A 107.7(3) . . ? C23A C24A Fe1A 69.9(2) . . ? C25A C24A Fe1A 69.8(2) . . ? C21A C25A C24A 107.4(4) . . ? C21A C25A Fe1A 69.6(2) . . ? C24A C25A Fe1A 69.9(2) . . ? O1C Li1B O1B 118.5(3) . . ? O1C Li1B N1B 136.1(3) . . ? O1B Li1B N1B 103.5(3) . . ? O1C Li1B C1B 138.8(3) . . ? O1B Li1B C1B 25.52(12) . . ? N1B Li1B C1B 79.23(19) . . ? O1C Li1B C1C 24.66(12) . . ? O1B Li1B C1C 126.9(3) . . ? N1B Li1B C1C 116.5(2) . . ? C1B Li1B C1C 135.7(2) . . ? O1C Li1B Li1A 84.2(2) . . ? O1B Li1B Li1A 36.22(16) . . ? N1B Li1B Li1A 139.3(3) . . ? C1B Li1B Li1A 61.42(17) . . ? C1C Li1B Li1A 99.8(2) . . ? O1C Li1B Li1C 30.39(14) . . ? O1B Li1B Li1C 95.8(2) . . ? N1B Li1B Li1C 159.2(3) . . ? C1B Li1B Li1C 120.8(2) . . ? C1C Li1B Li1C 54.37(15) . . ? Li1A Li1B Li1C 59.58(17) . . ? C3B Fe1B C4B 40.87(13) . . ? C3B Fe1B C2B 41.98(11) . . ? C4B Fe1B C2B 69.04(12) . . ? C3B Fe1B C23B 158.30(15) . . ? C4B Fe1B C23B 122.31(16) . . ? C2B Fe1B C23B 158.16(15) . . ? C3B Fe1B C24B 123.39(14) . . ? C4B Fe1B C24B 109.24(14) . . ? C2B Fe1B C24B 159.74(14) . . ? C23B Fe1B C24B 40.13(15) . . ? C3B Fe1B C22B 159.80(15) . . ? C4B Fe1B C22B 157.35(16) . . ? C2B Fe1B C22B 121.89(14) . . ? C23B Fe1B C22B 40.72(14) . . ? C24B Fe1B C22B 67.72(15) . . ? C3B Fe1B C21B 124.31(14) . . ? C4B Fe1B C21B 161.45(15) . . ? C2B Fe1B C21B 107.29(13) . . ? C23B Fe1B C21B 67.91(15) . . ? C24B Fe1B C21B 67.54(14) . . ? C22B Fe1B C21B 40.17(14) . . ? C3B Fe1B C25B 109.06(14) . . ? C4B Fe1B C25B 125.69(14) . . ? C2B Fe1B C25B 123.45(14) . . ? C23B Fe1B C25B 67.53(15) . . ? C24B Fe1B C25B 40.06(14) . . ? C22B Fe1B C25B 67.46(14) . . ? C21B Fe1B C25B 40.11(13) . . ? C3B Fe1B C5B 68.34(13) . . ? C4B Fe1B C5B 40.21(13) . . ? C2B Fe1B C5B 67.96(13) . . ? C23B Fe1B C5B 107.58(14) . . ? C24B Fe1B C5B 124.61(14) . . ? C22B Fe1B C5B 121.56(14) . . ? C21B Fe1B C5B 156.84(13) . . ? C25B Fe1B C5B 161.21(13) . . ? C3B Fe1B C1B 68.62(12) . . ? C4B Fe1B C1B 67.32(12) . . ? C2B Fe1B C1B 40.51(12) . . ? C23B Fe1B C1B 122.63(14) . . ? C24B Fe1B C1B 158.97(14) . . ? C22B Fe1B C1B 106.99(13) . . ? C21B Fe1B C1B 122.45(12) . . ? C25B Fe1B C1B 158.71(13) . . ? C5B Fe1B C1B 39.34(11) . . ? C1B O1B Li1A 133.7(3) . . ? C1B O1B Li1B 117.7(2) . . ? Li1A O1B Li1B 107.3(3) . . ? C6B N1B C7B 117.7(2) . . ? C6B N1B Li1B 116.3(3) . . ? C7B N1B Li1B 125.8(2) . . ? O1B C1B C5B 127.2(3) . . ? O1B C1B C2B 126.3(3) . . ? C5B C1B C2B 106.5(3) . . ? O1B C1B Fe1B 129.52(19) . . ? C5B C1B Fe1B 68.09(17) . . ? C2B C1B Fe1B 65.85(15) . . ? C5B C1B Li1B 163.3(3) . . ? C2B C1B Li1B 89.8(2) . . ? Fe1B C1B Li1B 123.89(16) . . ? C6B C2B C3B 124.5(3) . . ? C6B C2B C1B 127.2(3) . . ? C3B C2B C1B 107.7(3) . . ? C6B C2B Fe1B 117.02(19) . . ? C3B C2B Fe1B 67.78(16) . . ? C1B C2B Fe1B 73.64(16) . . ? C4B C3B C2B 107.6(3) . . ? C4B C3B Fe1B 70.70(18) . . ? C2B C3B Fe1B 70.24(15) . . ? C3B C4B C5B 108.7(3) . . ? C3B C4B Fe1B 68.43(17) . . ? C5B C4B Fe1B 71.78(18) . . ? C4B C5B C1B 109.3(3) . . ? C4B C5B Fe1B 68.01(19) . . ? C1B C5B Fe1B 72.56(17) . . ? N1B C6B C2B 125.1(3) . . ? C8B C7B C12B 121.3(3) . . ? C8B C7B N1B 117.4(3) . . ? C12B C7B N1B 121.3(3) . . ? C9B C8B C7B 118.0(3) . . ? C9B C8B C13B 121.5(3) . . ? C7B C8B C13B 120.5(3) . . ? C10B C9B C8B 121.5(3) . . ? C11B C10B C9B 119.8(3) . . ? C10B C11B C12B 121.8(3) . . ? C11B C12B C7B 117.6(3) . . ? C11B C12B C16B 119.9(3) . . ? C7B C12B C16B 122.5(3) . . ? C14B C13B C15B 111.0(3) . . ? C14B C13B C8B 110.7(3) . . ? C15B C13B C8B 112.9(3) . . ? C12B C16B C17B 112.6(3) . . ? C12B C16B C18B 111.8(3) . . ? C17B C16B C18B 109.9(3) . . ? C22B C21B C25B 108.0(3) . . ? C22B C21B Fe1B 69.53(19) . . ? C25B C21B Fe1B 70.26(19) . . ? C21B C22B C23B 107.8(3) . . ? C21B C22B Fe1B 70.31(18) . . ? C23B C22B Fe1B 69.31(19) . . ? C24B C23B C22B 107.8(3) . . ? C24B C23B Fe1B 70.2(2) . . ? C22B C23B Fe1B 69.97(19) . . ? C23B C24B C25B 108.6(3) . . ? C23B C24B Fe1B 69.63(19) . . ? C25B C24B Fe1B 70.71(19) . . ? C24B C25B C21B 107.8(3) . . ? C24B C25B Fe1B 69.2(2) . . ? C21B C25B Fe1B 69.63(19) . . ? O1A Li1C O1C 114.6(3) . . ? O1A Li1C N1C 138.0(3) . . ? O1C Li1C N1C 101.9(3) . . ? O1A Li1C C1C 131.9(3) . . ? O1C Li1C C1C 25.02(12) . . ? N1C Li1C C1C 78.3(2) . . ? O1A Li1C Li1A 34.29(16) . . ? O1C Li1C Li1A 81.4(2) . . ? N1C Li1C Li1A 150.3(3) . . ? C1C Li1C Li1A 97.72(19) . . ? O1A Li1C Li1B 86.5(2) . . ? O1C Li1C Li1B 30.36(15) . . ? N1C Li1C Li1B 132.2(3) . . ? C1C Li1C Li1B 54.71(15) . . ? Li1A Li1C Li1B 56.64(17) . . ? C3C Fe1C C4C 41.14(13) . . ? C3C Fe1C C22C 109.41(14) . . ? C4C Fe1C C22C 118.99(14) . . ? C3C Fe1C C24C 151.60(15) . . ? C4C Fe1C C24C 165.64(15) . . ? C22C Fe1C C24C 68.10(14) . . ? C3C Fe1C C21C 129.80(14) . . ? C4C Fe1C C21C 108.70(15) . . ? C22C Fe1C C21C 40.43(13) . . ? C24C Fe1C C21C 67.80(15) . . ? C3C Fe1C C25C 167.37(14) . . ? C4C Fe1C C25C 128.17(15) . . ? C22C Fe1C C25C 68.14(15) . . ? C24C Fe1C C25C 40.25(14) . . ? C21C Fe1C C25C 40.45(14) . . ? C3C Fe1C C23C 119.37(14) . . ? C4C Fe1C C23C 152.95(15) . . ? C22C Fe1C C23C 40.34(13) . . ? C24C Fe1C C23C 40.10(14) . . ? C21C Fe1C C23C 67.43(15) . . ? C25C Fe1C C23C 67.41(15) . . ? C3C Fe1C C2C 41.56(11) . . ? C4C Fe1C C2C 68.70(12) . . ? C22C Fe1C C2C 130.93(13) . . ? C24C Fe1C C2C 117.32(13) . . ? C21C Fe1C C2C 169.36(14) . . ? C25C Fe1C C2C 149.24(14) . . ? C23C Fe1C C2C 109.86(14) . . ? C3C Fe1C C5C 68.50(14) . . ? C4C Fe1C C5C 40.27(13) . . ? C22C Fe1C C5C 151.36(13) . . ? C24C Fe1C C5C 127.74(14) . . ? C21C Fe1C C5C 117.60(14) . . ? C25C Fe1C C5C 107.33(15) . . ? C23C Fe1C C5C 166.13(13) . . ? C2C Fe1C C5C 67.60(12) . . ? C3C Fe1C C1C 68.60(13) . . ? C4C Fe1C C1C 67.41(13) . . ? C22C Fe1C C1C 168.68(13) . . ? C24C Fe1C C1C 108.00(13) . . ? C21C Fe1C C1C 149.28(14) . . ? C25C Fe1C C1C 116.31(14) . . ? C23C Fe1C C1C 130.03(13) . . ? C2C Fe1C C1C 40.33(12) . . ? C5C Fe1C C1C 39.36(12) . . ? C1C O1C Li1B 119.7(2) . . ? C1C O1C Li1C 118.7(2) . . ? Li1B O1C Li1C 119.3(3) . . ? C6C N1C C7C 117.1(2) . . ? C6C N1C Li1C 118.0(2) . . ? C7C N1C Li1C 124.8(2) . . ? O1C C1C C5C 127.4(3) . . ? O1C C1C C2C 126.3(3) . . ? C5C C1C C2C 106.2(3) . . ? O1C C1C Fe1C 130.0(2) . . ? C5C C1C Fe1C 67.49(18) . . ? C2C C1C Fe1C 66.73(16) . . ? C5C C1C Li1C 161.5(3) . . ? C2C C1C Li1C 90.8(2) . . ? Fe1C C1C Li1C 127.70(17) . . ? C5C C1C Li1B 91.9(2) . . ? C2C C1C Li1B 161.7(2) . . ? Fe1C C1C Li1B 124.37(17) . . ? Li1C C1C Li1B 70.92(17) . . ? C3C C2C C6C 125.2(3) . . ? C3C C2C C1C 108.0(3) . . ? C6C C2C C1C 126.7(3) . . ? C3C C2C Fe1C 67.29(17) . . ? C6C C2C Fe1C 123.4(2) . . ? C1C C2C Fe1C 72.94(17) . . ? C4C C3C C2C 107.5(3) . . ? C4C C3C Fe1C 70.34(19) . . ? C2C C3C Fe1C 71.15(16) . . ? C5C C4C C3C 108.3(3) . . ? C5C C4C Fe1C 71.28(18) . . ? C3C C4C Fe1C 68.52(17) . . ? C4C C5C C1C 109.9(3) . . ? C4C C5C Fe1C 68.45(19) . . ? C1C C5C Fe1C 73.15(17) . . ? N1C C6C C2C 124.6(3) . . ? C12C C7C C8C 122.0(3) . . ? C12C C7C N1C 119.8(3) . . ? C8C C7C N1C 118.2(3) . . ? C9C C8C C7C 117.5(3) . . ? C9C C8C C13C 120.9(4) . . ? C7C C8C C13C 121.5(3) . . ? C10C C9C C8C 121.8(4) . . ? C9C C10C C11C 120.0(4) . . ? C10C C11C C12C 121.3(4) . . ? C7C C12C C11C 117.3(4) . . ? C7C C12C C16C 122.0(3) . . ? C11C C12C C16C 120.6(3) . . ? C8C C13C C15C 113.0(3) . . ? C8C C13C C14C 109.7(4) . . ? C15C C13C C14C 111.7(3) . . ? C12C C16C C17C 109.4(4) . . ? C12C C16C C18C 113.0(4) . . ? C17C C16C C18C 110.6(5) . . ? C22C C21C C25C 108.3(3) . . ? C22C C21C Fe1C 69.7(2) . . ? C25C C21C Fe1C 70.0(2) . . ? C23C C22C C21C 107.3(3) . . ? C23C C22C Fe1C 70.19(18) . . ? C21C C22C Fe1C 69.90(19) . . ? C24C C23C C22C 108.7(3) . . ? C24C C23C Fe1C 69.62(19) . . ? C22C C23C Fe1C 69.47(19) . . ? C23C C24C C25C 108.1(3) . . ? C23C C24C Fe1C 70.27(19) . . ? C25C C24C Fe1C 70.2(2) . . ? C24C C25C C21C 107.7(3) . . ? C24C C25C Fe1C 69.6(2) . . ? C21C C25C Fe1C 69.6(2) . . ? 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 O1B Li1A O1A C1A -139.2(4) . . . . ? N1A Li1A O1A C1A 39.9(3) . . . . ? Li1B Li1A O1A C1A -152.7(2) . . . . ? Li1C Li1A O1A C1A 177.9(4) . . . . ? O1B Li1A O1A Li1C 42.9(5) . . . . ? N1A Li1A O1A Li1C -138.0(3) . . . . ? C1A Li1A O1A Li1C -177.9(4) . . . . ? Li1B Li1A O1A Li1C 29.4(3) . . . . ? O1B Li1A N1A C6A 154.9(4) . . . . ? O1A Li1A N1A C6A -24.1(4) . . . . ? C1A Li1A N1A C6A -6.6(3) . . . . ? Li1B Li1A N1A C6A -159.7(8) . . . . ? Li1C Li1A N1A C6A -50.4(4) . . . . ? O1B Li1A N1A C7A -31.8(6) . . . . ? O1A Li1A N1A C7A 149.2(3) . . . . ? C1A Li1A N1A C7A 166.7(2) . . . . ? Li1B Li1A N1A C7A 13.6(11) . . . . ? Li1C Li1A N1A C7A 122.8(3) . . . . ? Li1C O1A C1A C5A -38.1(5) . . . . ? Li1A O1A C1A C5A 144.8(3) . . . . ? Li1C O1A C1A C2A 142.5(4) . . . . ? Li1A O1A C1A C2A -34.7(4) . . . . ? Li1C O1A C1A Fe1A -129.1(3) . . . . ? Li1A O1A C1A Fe1A 53.7(3) . . . . ? Li1C O1A C1A Li1A 177.2(5) . . . . ? C3A Fe1A C1A O1A -158.3(3) . . . . ? C21A Fe1A C1A O1A -20.6(3) . . . . ? C2A Fe1A C1A O1A -119.6(3) . . . . ? C22A Fe1A C1A O1A -56.9(4) . . . . ? C25A Fe1A C1A O1A 22.6(3) . . . . ? C24A Fe1A C1A O1A 58.0(4) . . . . ? C4A Fe1A C1A O1A 157.9(3) . . . . ? C5A Fe1A C1A O1A 120.6(3) . . . . ? C3A Fe1A C1A C5A 81.13(19) . . . . ? C21A Fe1A C1A C5A -141.2(2) . . . . ? C2A Fe1A C1A C5A 119.8(2) . . . . ? C22A Fe1A C1A C5A -177.5(2) . . . . ? C25A Fe1A C1A C5A -98.0(2) . . . . ? C24A Fe1A C1A C5A -62.6(3) . . . . ? C4A Fe1A C1A C5A 37.25(18) . . . . ? C3A Fe1A C1A C2A -38.66(17) . . . . ? C21A Fe1A C1A C2A 99.0(2) . . . . ? C22A Fe1A C1A C2A 62.7(3) . . . . ? C25A Fe1A C1A C2A 142.21(19) . . . . ? C24A Fe1A C1A C2A 177.6(2) . . . . ? C4A Fe1A C1A C2A -82.54(18) . . . . ? C5A Fe1A C1A C2A -119.8(2) . . . . ? C3A Fe1A C1A Li1A -125.98(18) . . . . ? C21A Fe1A C1A Li1A 11.6(2) . . . . ? C2A Fe1A C1A Li1A -87.3(2) . . . . ? C22A Fe1A C1A Li1A -24.6(3) . . . . ? C25A Fe1A C1A Li1A 54.9(2) . . . . ? C24A Fe1A C1A Li1A 90.3(3) . . . . ? C4A Fe1A C1A Li1A -169.86(19) . . . . ? C5A Fe1A C1A Li1A 152.9(3) . . . . ? O1B Li1A C1A O1A 63.4(5) . . . . ? N1A Li1A C1A O1A -140.1(3) . . . . ? Li1B Li1A C1A O1A 30.8(3) . . . . ? Li1C Li1A C1A O1A -1.3(2) . . . . ? O1B Li1A C1A C5A -13.6(9) . . . . ? O1A Li1A C1A C5A -77.0(6) . . . . ? N1A Li1A C1A C5A 142.9(5) . . . . ? Li1B Li1A C1A C5A -46.2(6) . . . . ? Li1C Li1A C1A C5A -78.4(5) . . . . ? O1B Li1A C1A C2A -143.6(5) . . . . ? O1A Li1A C1A C2A 153.0(3) . . . . ? N1A Li1A C1A C2A 12.9(2) . . . . ? Li1B Li1A C1A C2A -176.2(3) . . . . ? Li1C Li1A C1A C2A 151.6(2) . . . . ? O1B Li1A C1A Fe1A -77.0(5) . . . . ? O1A Li1A C1A Fe1A -140.5(3) . . . . ? N1A Li1A C1A Fe1A 79.44(19) . . . . ? Li1B Li1A C1A Fe1A -109.6(2) . . . . ? Li1C Li1A C1A Fe1A -141.82(18) . . . . ? O1A C1A C2A C3A -177.7(3) . . . . ? C5A C1A C2A C3A 2.8(3) . . . . ? Fe1A C1A C2A C3A 60.1(2) . . . . ? Li1A C1A C2A C3A 160.5(2) . . . . ? O1A C1A C2A C6A 1.9(5) . . . . ? C5A C1A C2A C6A -177.6(3) . . . . ? Fe1A C1A C2A C6A -120.3(3) . . . . ? Li1A C1A C2A C6A -19.8(3) . . . . ? O1A C1A C2A Fe1A 122.2(3) . . . . ? C5A C1A C2A Fe1A -57.28(19) . . . . ? Li1A C1A C2A Fe1A 100.48(16) . . . . ? C21A Fe1A C2A C3A 144.7(2) . . . . ? C23A Fe1A C2A C3A 66.5(3) . . . . ? C22A Fe1A C2A C3A 102.1(2) . . . . ? C25A Fe1A C2A C3A -179.6(2) . . . . ? C4A Fe1A C2A C3A -37.70(19) . . . . ? C5A Fe1A C2A C3A -81.48(19) . . . . ? C1A Fe1A C2A C3A -118.2(2) . . . . ? C3A Fe1A C2A C6A -120.4(3) . . . . ? C21A Fe1A C2A C6A 24.3(3) . . . . ? C23A Fe1A C2A C6A -53.9(4) . . . . ? C22A Fe1A C2A C6A -18.3(3) . . . . ? C25A Fe1A C2A C6A 60.0(4) . . . . ? C4A Fe1A C2A C6A -158.1(3) . . . . ? C5A Fe1A C2A C6A 158.1(3) . . . . ? C1A Fe1A C2A C6A 121.4(3) . . . . ? C3A Fe1A C2A C1A 118.2(2) . . . . ? C21A Fe1A C2A C1A -97.1(2) . . . . ? C23A Fe1A C2A C1A -175.3(2) . . . . ? C22A Fe1A C2A C1A -139.7(2) . . . . ? C25A Fe1A C2A C1A -61.5(3) . . . . ? C4A Fe1A C2A C1A 80.45(18) . . . . ? C5A Fe1A C2A C1A 36.67(16) . . . . ? C6A C2A C3A C4A 178.3(3) . . . . ? C1A C2A C3A C4A -2.1(4) . . . . ? Fe1A C2A C3A C4A 60.0(2) . . . . ? C6A C2A C3A Fe1A 118.3(3) . . . . ? C1A C2A C3A Fe1A -62.1(2) . . . . ? C21A Fe1A C3A C4A -176.9(3) . . . . ? C23A Fe1A C3A C4A 102.8(2) . . . . ? C2A Fe1A C3A C4A -118.9(3) . . . . ? C22A Fe1A C3A C4A 146.0(2) . . . . ? C24A Fe1A C3A C4A 65.2(3) . . . . ? C5A Fe1A C3A C4A -37.75(18) . . . . ? C1A Fe1A C3A C4A -80.54(19) . . . . ? C21A Fe1A C3A C2A -58.0(3) . . . . ? C23A Fe1A C3A C2A -138.3(2) . . . . ? C22A Fe1A C3A C2A -95.0(2) . . . . ? C24A Fe1A C3A C2A -175.9(2) . . . . ? C4A Fe1A C3A C2A 118.9(3) . . . . ? C5A Fe1A C3A C2A 81.19(18) . . . . ? C1A Fe1A C3A C2A 38.40(17) . . . . ? C2A C3A C4A C5A 0.7(4) . . . . ? Fe1A C3A C4A C5A 60.2(2) . . . . ? C2A C3A C4A Fe1A -59.6(2) . . . . ? C23A Fe1A C4A C3A -95.8(2) . . . . ? C2A Fe1A C4A C3A 38.32(18) . . . . ? C22A Fe1A C4A C3A -57.7(3) . . . . ? C25A Fe1A C4A C3A -178.9(2) . . . . ? C24A Fe1A C4A C3A -139.5(2) . . . . ? C5A Fe1A C4A C3A 119.1(3) . . . . ? C1A Fe1A C4A C3A 82.62(19) . . . . ? C3A Fe1A C4A C5A -119.1(3) . . . . ? C23A Fe1A C4A C5A 145.1(2) . . . . ? C2A Fe1A C4A C5A -80.75(18) . . . . ? C22A Fe1A C4A C5A -176.8(2) . . . . ? C25A Fe1A C4A C5A 62.1(3) . . . . ? C24A Fe1A C4A C5A 101.4(2) . . . . ? C1A Fe1A C4A C5A -36.45(17) . . . . ? O1A C1A C5A C4A 178.1(3) . . . . ? C2A C1A C5A C4A -2.4(3) . . . . ? Fe1A C1A C5A C4A -58.5(2) . . . . ? Li1A C1A C5A C4A -129.5(5) . . . . ? O1A C1A C5A Fe1A -123.5(3) . . . . ? C2A C1A C5A Fe1A 56.07(19) . . . . ? Li1A C1A C5A Fe1A -71.0(5) . . . . ? C3A C4A C5A C1A 1.1(4) . . . . ? Fe1A C4A C5A C1A 60.3(2) . . . . ? C3A C4A C5A Fe1A -59.2(2) . . . . ? C3A Fe1A C5A C1A -82.57(18) . . . . ? C21A Fe1A C5A C1A 59.7(3) . . . . ? C23A Fe1A C5A C1A 178.9(3) . . . . ? C2A Fe1A C5A C1A -37.88(17) . . . . ? C25A Fe1A C5A C1A 98.5(2) . . . . ? C24A Fe1A C5A C1A 142.3(2) . . . . ? C4A Fe1A C5A C1A -120.4(3) . . . . ? C3A Fe1A C5A C4A 37.81(17) . . . . ? C21A Fe1A C5A C4A -179.9(2) . . . . ? C23A Fe1A C5A C4A -60.7(3) . . . . ? C2A Fe1A C5A C4A 82.51(19) . . . . ? C25A Fe1A C5A C4A -141.1(2) . . . . ? C24A Fe1A C5A C4A -97.3(2) . . . . ? C1A Fe1A C5A C4A 120.4(3) . . . . ? C7A N1A C6A C2A -175.7(3) . . . . ? Li1A N1A C6A C2A -2.4(4) . . . . ? C3A C2A C6A N1A -160.5(3) . . . . ? C1A C2A C6A N1A 20.0(5) . . . . ? Fe1A C2A C6A N1A -72.3(4) . . . . ? C6A N1A C7A C8A 109.9(4) . . . . ? Li1A N1A C7A C8A -63.1(4) . . . . ? C6A N1A C7A C12A -76.3(4) . . . . ? Li1A N1A C7A C12A 110.7(4) . . . . ? C12A C7A C8A C9A -1.6(6) . . . . ? N1A C7A C8A C9A 172.2(3) . . . . ? C12A C7A C8A C13A 178.9(4) . . . . ? N1A C7A C8A C13A -7.3(5) . . . . ? C7A C8A C9A C10A 1.4(7) . . . . ? C13A C8A C9A C10A -179.1(5) . . . . ? C8A C9A C10A C11A -0.3(8) . . . . ? C9A C10A C11A C12A -0.6(8) . . . . ? C10A C11A C12A C7A 0.4(7) . . . . ? C10A C11A C12A C16A 179.6(5) . . . . ? C8A C7A C12A C11A 0.7(6) . . . . ? N1A C7A C12A C11A -172.8(4) . . . . ? C8A C7A C12A C16A -178.5(4) . . . . ? N1A C7A C12A C16A 8.0(6) . . . . ? C9A C8A C13A C14A 55.5(6) . . . . ? C7A C8A C13A C14A -125.0(4) . . . . ? C9A C8A C13A C15A -70.2(5) . . . . ? C7A C8A C13A C15A 109.3(4) . . . . ? C11A C12A C16A C17A -73.4(6) . . . . ? C7A C12A C16A C17A 105.7(5) . . . . ? C11A C12A C16A C18A 51.0(6) . . . . ? C7A C12A C16A C18A -129.9(5) . . . . ? C3A Fe1A C21A C22A -60.2(3) . . . . ? C23A Fe1A C21A C22A 37.4(2) . . . . ? C2A Fe1A C21A C22A -97.0(2) . . . . ? C25A Fe1A C21A C22A 118.7(3) . . . . ? C24A Fe1A C21A C22A 80.8(3) . . . . ? C5A Fe1A C21A C22A -177.0(2) . . . . ? C1A Fe1A C21A C22A -141.0(2) . . . . ? C3A Fe1A C21A C25A -178.9(2) . . . . ? C23A Fe1A C21A C25A -81.3(3) . . . . ? C2A Fe1A C21A C25A 144.3(2) . . . . ? C22A Fe1A C21A C25A -118.7(3) . . . . ? C24A Fe1A C21A C25A -38.0(2) . . . . ? C5A Fe1A C21A C25A 64.3(3) . . . . ? C1A Fe1A C21A C25A 100.3(2) . . . . ? C25A C21A C22A C23A 0.4(4) . . . . ? Fe1A C21A C22A C23A -59.9(3) . . . . ? C25A C21A C22A Fe1A 60.2(3) . . . . ? C3A Fe1A C22A C21A 143.1(2) . . . . ? C23A Fe1A C22A C21A -119.1(4) . . . . ? C2A Fe1A C22A C21A 98.6(2) . . . . ? C25A Fe1A C22A C21A -38.0(2) . . . . ? C24A Fe1A C22A C21A -81.8(3) . . . . ? C4A Fe1A C22A C21A 179.9(2) . . . . ? C1A Fe1A C22A C21A 60.1(3) . . . . ? C3A Fe1A C22A C23A -97.8(3) . . . . ? C21A Fe1A C22A C23A 119.1(4) . . . . ? C2A Fe1A C22A C23A -142.3(3) . . . . ? C25A Fe1A C22A C23A 81.1(3) . . . . ? C24A Fe1A C22A C23A 37.3(3) . . . . ? C4A Fe1A C22A C23A -61.0(4) . . . . ? C1A Fe1A C22A C23A 179.2(2) . . . . ? C21A C22A C23A C24A -0.3(5) . . . . ? Fe1A C22A C23A C24A -60.1(3) . . . . ? C21A C22A C23A Fe1A 59.8(3) . . . . ? C3A Fe1A C23A C22A 99.6(3) . . . . ? C21A Fe1A C23A C22A -37.4(3) . . . . ? C2A Fe1A C23A C22A 58.6(4) . . . . ? C25A Fe1A C23A C22A -81.4(3) . . . . ? C24A Fe1A C23A C22A -119.3(4) . . . . ? C4A Fe1A C23A C22A 144.1(3) . . . . ? C5A Fe1A C23A C22A -177.2(3) . . . . ? C3A Fe1A C23A C24A -141.1(2) . . . . ? C21A Fe1A C23A C24A 81.9(3) . . . . ? C2A Fe1A C23A C24A 178.0(2) . . . . ? C22A Fe1A C23A C24A 119.3(4) . . . . ? C25A Fe1A C23A C24A 38.0(2) . . . . ? C4A Fe1A C23A C24A -96.6(3) . . . . ? C5A Fe1A C23A C24A -57.9(4) . . . . ? C22A C23A C24A C25A 0.1(5) . . . . ? Fe1A C23A C24A C25A -59.9(3) . . . . ? C22A C23A C24A Fe1A 59.9(3) . . . . ? C3A Fe1A C24A C23A 61.9(3) . . . . ? C21A Fe1A C24A C23A -80.6(3) . . . . ? C22A Fe1A C24A C23A -37.3(3) . . . . ? C25A Fe1A C24A C23A -118.6(4) . . . . ? C4A Fe1A C24A C23A 101.9(3) . . . . ? C5A Fe1A C24A C23A 146.4(3) . . . . ? C1A Fe1A C24A C23A -175.1(3) . . . . ? C3A Fe1A C24A C25A -179.5(2) . . . . ? C21A Fe1A C24A C25A 38.0(2) . . . . ? C23A Fe1A C24A C25A 118.6(4) . . . . ? C22A Fe1A C24A C25A 81.3(3) . . . . ? C4A Fe1A C24A C25A -139.5(2) . . . . ? C5A Fe1A C24A C25A -95.0(3) . . . . ? C1A Fe1A C24A C25A -56.5(3) . . . . ? C22A C21A C25A C24A -0.3(4) . . . . ? Fe1A C21A C25A C24A 60.0(3) . . . . ? C22A C21A C25A Fe1A -60.3(3) . . . . ? C23A C24A C25A C21A 0.1(4) . . . . ? Fe1A C24A C25A C21A -59.7(2) . . . . ? C23A C24A C25A Fe1A 59.9(3) . . . . ? C23A Fe1A C25A C21A 80.8(3) . . . . ? C2A Fe1A C25A C21A -57.4(3) . . . . ? C22A Fe1A C25A C21A 37.5(2) . . . . ? C24A Fe1A C25A C21A 118.4(4) . . . . ? C4A Fe1A C25A C21A -176.9(2) . . . . ? C5A Fe1A C25A C21A -138.7(2) . . . . ? C1A Fe1A C25A C21A -95.8(3) . . . . ? C21A Fe1A C25A C24A -118.4(4) . . . . ? C23A Fe1A C25A C24A -37.6(2) . . . . ? C2A Fe1A C25A C24A -175.8(2) . . . . ? C22A Fe1A C25A C24A -80.9(3) . . . . ? C4A Fe1A C25A C24A 64.7(3) . . . . ? C5A Fe1A C25A C24A 102.9(3) . . . . ? C1A Fe1A C25A C24A 145.8(2) . . . . ? O1B Li1A Li1B O1C 161.9(4) . . . . ? O1A Li1A Li1B O1C -36.5(3) . . . . ? N1A Li1A Li1B O1C 100.0(9) . . . . ? C1A Li1A Li1B O1C -50.2(3) . . . . ? Li1C Li1A Li1B O1C -18.92(17) . . . . ? O1A Li1A Li1B O1B 161.6(4) . . . . ? N1A Li1A Li1B O1B -61.9(9) . . . . ? C1A Li1A Li1B O1B 148.0(4) . . . . ? Li1C Li1A Li1B O1B 179.2(3) . . . . ? O1B Li1A Li1B N1B -10.9(4) . . . . ? O1A Li1A Li1B N1B 150.8(4) . . . . ? N1A Li1A Li1B N1B -72.7(11) . . . . ? C1A Li1A Li1B N1B 137.1(4) . . . . ? Li1C Li1A Li1B N1B 168.4(4) . . . . ? O1B Li1A Li1B C1B 5.50(17) . . . . ? O1A Li1A Li1B C1B 167.1(3) . . . . ? N1A Li1A Li1B C1B -56.4(9) . . . . ? C1A Li1A Li1B C1B 153.5(3) . . . . ? Li1C Li1A Li1B C1B -175.3(2) . . . . ? O1B Li1A Li1B C1C 142.7(3) . . . . ? O1A Li1A Li1B C1C -55.7(2) . . . . ? N1A Li1A Li1B C1C 80.8(10) . . . . ? C1A Li1A Li1B C1C -69.4(3) . . . . ? Li1C Li1A Li1B C1C -38.12(17) . . . . ? O1B Li1A Li1B Li1C -179.2(3) . . . . ? O1A Li1A Li1B Li1C -17.58(19) . . . . ? N1A Li1A Li1B Li1C 118.9(10) . . . . ? C1A Li1A Li1B Li1C -31.2(2) . . . . ? O1A Li1A O1B C1B 170.7(3) . . . . ? N1A Li1A O1B C1B -8.1(6) . . . . ? C1A Li1A O1B C1B 139.7(4) . . . . ? Li1B Li1A O1B C1B -166.1(4) . . . . ? Li1C Li1A O1B C1B -166.9(3) . . . . ? O1A Li1A O1B Li1B -23.2(5) . . . . ? N1A Li1A O1B Li1B 158.1(4) . . . . ? C1A Li1A O1B Li1B -54.2(6) . . . . ? Li1C Li1A O1B Li1B -0.7(3) . . . . ? O1C Li1B O1B C1B 148.1(3) . . . . ? N1B Li1B O1B C1B -18.5(4) . . . . ? C1C Li1B O1B C1B 120.4(3) . . . . ? Li1A Li1B O1B C1B 168.7(3) . . . . ? Li1C Li1B O1B C1B 169.4(2) . . . . ? O1C Li1B O1B Li1A -20.6(4) . . . . ? N1B Li1B O1B Li1A 172.7(2) . . . . ? C1B Li1B O1B Li1A -168.7(3) . . . . ? C1C Li1B O1B Li1A -48.3(4) . . . . ? Li1C Li1B O1B Li1A 0.7(3) . . . . ? O1C Li1B N1B C6B -148.2(4) . . . . ? O1B Li1B N1B C6B 14.8(4) . . . . ? C1B Li1B N1B C6B 6.8(3) . . . . ? C1C Li1B N1B C6B -129.2(3) . . . . ? Li1A Li1B N1B C6B 21.3(5) . . . . ? Li1C Li1B N1B C6B 172.1(7) . . . . ? O1C Li1B N1B C7B 36.5(6) . . . . ? O1B Li1B N1B C7B -160.5(2) . . . . ? C1B Li1B N1B C7B -168.5(2) . . . . ? C1C Li1B N1B C7B 55.5(4) . . . . ? Li1A Li1B N1B C7B -153.9(3) . . . . ? Li1C Li1B N1B C7B -3.2(9) . . . . ? Li1A O1B C1B C5B -7.9(5) . . . . ? Li1B O1B C1B C5B -172.9(3) . . . . ? Li1A O1B C1B C2B 174.1(3) . . . . ? Li1B O1B C1B C2B 9.0(4) . . . . ? Li1A O1B C1B Fe1B -99.0(4) . . . . ? Li1B O1B C1B Fe1B 96.0(3) . . . . ? Li1A O1B C1B Li1B 165.0(5) . . . . ? C3B Fe1B C1B O1B -157.6(3) . . . . ? C4B Fe1B C1B O1B 158.1(3) . . . . ? C2B Fe1B C1B O1B -118.1(3) . . . . ? C23B Fe1B C1B O1B 43.3(3) . . . . ? C24B Fe1B C1B O1B 73.4(5) . . . . ? C22B Fe1B C1B O1B 1.5(3) . . . . ? C21B Fe1B C1B O1B -39.7(3) . . . . ? C25B Fe1B C1B O1B -69.9(5) . . . . ? C5B Fe1B C1B O1B 120.9(4) . . . . ? C3B Fe1B C1B C5B 81.5(2) . . . . ? C4B Fe1B C1B C5B 37.3(2) . . . . ? C2B Fe1B C1B C5B 121.1(2) . . . . ? C23B Fe1B C1B C5B -77.6(2) . . . . ? C24B Fe1B C1B C5B -47.5(4) . . . . ? C22B Fe1B C1B C5B -119.4(2) . . . . ? C21B Fe1B C1B C5B -160.6(2) . . . . ? C25B Fe1B C1B C5B 169.3(3) . . . . ? C3B Fe1B C1B C2B -39.58(17) . . . . ? C4B Fe1B C1B C2B -83.81(18) . . . . ? C23B Fe1B C1B C2B 161.33(19) . . . . ? C24B Fe1B C1B C2B -168.5(3) . . . . ? C22B Fe1B C1B C2B 119.52(19) . . . . ? C21B Fe1B C1B C2B 78.3(2) . . . . ? C25B Fe1B C1B C2B 48.2(4) . . . . ? C5B Fe1B C1B C2B -121.1(2) . . . . ? C3B Fe1B C1B Li1B -111.7(2) . . . . ? C4B Fe1B C1B Li1B -156.0(2) . . . . ? C2B Fe1B C1B Li1B -72.2(2) . . . . ? C23B Fe1B C1B Li1B 89.2(2) . . . . ? C24B Fe1B C1B Li1B 119.3(4) . . . . ? C22B Fe1B C1B Li1B 47.4(2) . . . . ? C21B Fe1B C1B Li1B 6.2(3) . . . . ? C25B Fe1B C1B Li1B -24.0(4) . . . . ? C5B Fe1B C1B Li1B 166.7(3) . . . . ? O1C Li1B C1B O1B -44.8(4) . . . . ? N1B Li1B C1B O1B 161.7(4) . . . . ? C1C Li1B C1B O1B -81.2(4) . . . . ? Li1A Li1B C1B O1B -7.6(2) . . . . ? Li1C Li1B C1B O1B -12.3(2) . . . . ? O1C Li1B C1B C5B -24.9(10) . . . . ? O1B Li1B C1B C5B 19.9(8) . . . . ? N1B Li1B C1B C5B -178.4(7) . . . . ? C1C Li1B C1B C5B -61.3(9) . . . . ? Li1A Li1B C1B C5B 12.3(8) . . . . ? Li1C Li1B C1B C5B 7.6(9) . . . . ? O1C Li1B C1B C2B 142.4(4) . . . . ? O1B Li1B C1B C2B -172.7(3) . . . . ? N1B Li1B C1B C2B -11.1(2) . . . . ? C1C Li1B C1B C2B 106.0(3) . . . . ? Li1A Li1B C1B C2B 179.7(2) . . . . ? Li1C Li1B C1B C2B 175.0(3) . . . . ? O1C Li1B C1B Fe1B -157.3(3) . . . . ? O1B Li1B C1B Fe1B -112.4(3) . . . . ? N1B Li1B C1B Fe1B 49.2(2) . . . . ? C1C Li1B C1B Fe1B 166.3(2) . . . . ? Li1A Li1B C1B Fe1B -120.0(2) . . . . ? Li1C Li1B C1B Fe1B -124.7(2) . . . . ? O1B C1B C2B C6B 10.6(5) . . . . ? C5B C1B C2B C6B -167.8(3) . . . . ? Fe1B C1B C2B C6B -111.8(3) . . . . ? Li1B C1B C2B C6B 16.0(3) . . . . ? O1B C1B C2B C3B -178.1(3) . . . . ? C5B C1B C2B C3B 3.6(3) . . . . ? Fe1B C1B C2B C3B 59.52(19) . . . . ? Li1B C1B C2B C3B -172.7(2) . . . . ? O1B C1B C2B Fe1B 122.4(3) . . . . ? C5B C1B C2B Fe1B -55.97(19) . . . . ? Li1B C1B C2B Fe1B 127.80(15) . . . . ? C3B Fe1B C2B C6B -118.6(3) . . . . ? C4B Fe1B C2B C6B -156.9(3) . . . . ? C23B Fe1B C2B C6B 77.5(5) . . . . ? C24B Fe1B C2B C6B -67.9(4) . . . . ? C22B Fe1B C2B C6B 45.4(3) . . . . ? C21B Fe1B C2B C6B 3.9(3) . . . . ? C25B Fe1B C2B C6B -37.1(3) . . . . ? C5B Fe1B C2B C6B 159.8(3) . . . . ? C1B Fe1B C2B C6B 123.9(3) . . . . ? C4B Fe1B C2B C3B -38.29(19) . . . . ? C23B Fe1B C2B C3B -163.9(4) . . . . ? C24B Fe1B C2B C3B 50.6(4) . . . . ? C22B Fe1B C2B C3B 164.0(2) . . . . ? C21B Fe1B C2B C3B 122.5(2) . . . . ? C25B Fe1B C2B C3B 81.4(2) . . . . ? C5B Fe1B C2B C3B -81.6(2) . . . . ? C1B Fe1B C2B C3B -117.5(3) . . . . ? C3B Fe1B C2B C1B 117.5(3) . . . . ? C4B Fe1B C2B C1B 79.21(18) . . . . ? C23B Fe1B C2B C1B -46.4(4) . . . . ? C24B Fe1B C2B C1B 168.1(3) . . . . ? C22B Fe1B C2B C1B -78.6(2) . . . . ? C21B Fe1B C2B C1B -120.05(18) . . . . ? C25B Fe1B C2B C1B -161.08(17) . . . . ? C5B Fe1B C2B C1B 35.85(16) . . . . ? C6B C2B C3B C4B 169.5(3) . . . . ? C1B C2B C3B C4B -2.2(3) . . . . ? Fe1B C2B C3B C4B 61.1(2) . . . . ? C6B C2B C3B Fe1B 108.3(3) . . . . ? C1B C2B C3B Fe1B -63.29(19) . . . . ? C2B Fe1B C3B C4B -117.8(3) . . . . ? C23B Fe1B C3B C4B 46.0(5) . . . . ? C24B Fe1B C3B C4B 80.9(2) . . . . ? C22B Fe1B C3B C4B -160.7(4) . . . . ? C21B Fe1B C3B C4B 164.90(19) . . . . ? C25B Fe1B C3B C4B 123.0(2) . . . . ? C5B Fe1B C3B C4B -37.18(19) . . . . ? C1B Fe1B C3B C4B -79.6(2) . . . . ? C4B Fe1B C3B C2B 117.8(3) . . . . ? C23B Fe1B C3B C2B 163.8(4) . . . . ? C24B Fe1B C3B C2B -161.3(2) . . . . ? C22B Fe1B C3B C2B -42.8(5) . . . . ? C21B Fe1B C3B C2B -77.3(2) . . . . ? C25B Fe1B C3B C2B -119.2(2) . . . . ? C5B Fe1B C3B C2B 80.7(2) . . . . ? C1B Fe1B C3B C2B 38.22(18) . . . . ? C2B C3B C4B C5B -0.1(4) . . . . ? Fe1B C3B C4B C5B 60.7(2) . . . . ? C2B C3B C4B Fe1B -60.8(2) . . . . ? C2B Fe1B C4B C3B 39.31(19) . . . . ? C23B Fe1B C4B C3B -161.7(2) . . . . ? C24B Fe1B C4B C3B -119.2(2) . . . . ? C22B Fe1B C4B C3B 162.7(3) . . . . ? C21B Fe1B C4B C3B -42.6(5) . . . . ? C25B Fe1B C4B C3B -77.5(2) . . . . ? C5B Fe1B C4B C3B 119.6(3) . . . . ? C1B Fe1B C4B C3B 83.1(2) . . . . ? C3B Fe1B C4B C5B -119.6(3) . . . . ? C2B Fe1B C4B C5B -80.2(2) . . . . ? C23B Fe1B C4B C5B 78.8(2) . . . . ? C24B Fe1B C4B C5B 121.3(2) . . . . ? C22B Fe1B C4B C5B 43.2(4) . . . . ? C21B Fe1B C4B C5B -162.1(4) . . . . ? C25B Fe1B C4B C5B 162.9(2) . . . . ? C1B Fe1B C4B C5B -36.50(18) . . . . ? C3B C4B C5B C1B 2.4(4) . . . . ? Fe1B C4B C5B C1B 61.1(2) . . . . ? C3B C4B C5B Fe1B -58.7(2) . . . . ? O1B C1B C5B C4B 178.0(3) . . . . ? C2B C1B C5B C4B -3.7(3) . . . . ? Fe1B C1B C5B C4B -58.3(2) . . . . ? Li1B C1B C5B C4B 163.1(7) . . . . ? O1B C1B C5B Fe1B -123.8(3) . . . . ? C2B C1B C5B Fe1B 54.60(18) . . . . ? Li1B C1B C5B Fe1B -138.6(8) . . . . ? C3B Fe1B C5B C4B 37.77(19) . . . . ? C2B Fe1B C5B C4B 83.2(2) . . . . ? C23B Fe1B C5B C4B -119.6(2) . . . . ? C24B Fe1B C5B C4B -78.7(2) . . . . ? C22B Fe1B C5B C4B -162.0(2) . . . . ? C21B Fe1B C5B C4B 165.6(3) . . . . ? C25B Fe1B C5B C4B -47.9(5) . . . . ? C1B Fe1B C5B C4B 120.0(3) . . . . ? C3B Fe1B C5B C1B -82.28(19) . . . . ? C4B Fe1B C5B C1B -120.0(3) . . . . ? C2B Fe1B C5B C1B -36.87(17) . . . . ? C23B Fe1B C5B C1B 120.4(2) . . . . ? C24B Fe1B C5B C1B 161.27(19) . . . . ? C22B Fe1B C5B C1B 78.0(2) . . . . ? C21B Fe1B C5B C1B 45.6(4) . . . . ? C25B Fe1B C5B C1B -167.9(4) . . . . ? C7B N1B C6B C2B 175.4(2) . . . . ? Li1B N1B C6B C2B -0.3(4) . . . . ? C3B C2B C6B N1B 174.9(3) . . . . ? C1B C2B C6B N1B -15.2(4) . . . . ? Fe1B C2B C6B N1B -104.6(3) . . . . ? C6B N1B C7B C8B -114.5(3) . . . . ? Li1B N1B C7B C8B 60.8(4) . . . . ? C6B N1B C7B C12B 67.5(4) . . . . ? Li1B N1B C7B C12B -117.2(3) . . . . ? C12B C7B C8B C9B 0.0(5) . . . . ? N1B C7B C8B C9B -178.0(3) . . . . ? C12B C7B C8B C13B 179.0(3) . . . . ? N1B C7B C8B C13B 1.0(4) . . . . ? C7B C8B C9B C10B -0.6(5) . . . . ? C13B C8B C9B C10B -179.7(3) . . . . ? C8B C9B C10B C11B 0.8(5) . . . . ? C9B C10B C11B C12B -0.2(5) . . . . ? C10B C11B C12B C7B -0.4(5) . . . . ? C10B C11B C12B C16B 178.8(3) . . . . ? C8B C7B C12B C11B 0.5(5) . . . . ? N1B C7B C12B C11B 178.4(3) . . . . ? C8B C7B C12B C16B -178.7(3) . . . . ? N1B C7B C12B C16B -0.7(4) . . . . ? C9B C8B C13B C14B 81.2(4) . . . . ? C7B C8B C13B C14B -97.9(4) . . . . ? C9B C8B C13B C15B -43.9(4) . . . . ? C7B C8B C13B C15B 137.0(3) . . . . ? C11B C12B C16B C17B 68.8(4) . . . . ? C7B C12B C16B C17B -112.0(4) . . . . ? C11B C12B C16B C18B -55.4(4) . . . . ? C7B C12B C16B C18B 123.7(3) . . . . ? C3B Fe1B C21B C22B 162.4(2) . . . . ? C4B Fe1B C21B C22B -165.2(4) . . . . ? C2B Fe1B C21B C22B 119.3(2) . . . . ? C23B Fe1B C21B C22B -38.1(2) . . . . ? C24B Fe1B C21B C22B -81.6(2) . . . . ? C25B Fe1B C21B C22B -118.9(3) . . . . ? C5B Fe1B C21B C22B 45.1(4) . . . . ? C1B Fe1B C21B C22B 77.5(2) . . . . ? C3B Fe1B C21B C25B -78.7(2) . . . . ? C4B Fe1B C21B C25B -46.3(5) . . . . ? C2B Fe1B C21B C25B -121.8(2) . . . . ? C23B Fe1B C21B C25B 80.9(2) . . . . ? C24B Fe1B C21B C25B 37.4(2) . . . . ? C22B Fe1B C21B C25B 118.9(3) . . . . ? C5B Fe1B C21B C25B 164.0(3) . . . . ? C1B Fe1B C21B C25B -163.56(19) . . . . ? C25B C21B C22B C23B -0.6(4) . . . . ? Fe1B C21B C22B C23B 59.4(2) . . . . ? C25B C21B C22B Fe1B -60.0(2) . . . . ? C3B Fe1B C22B C21B -46.4(5) . . . . ? C4B Fe1B C22B C21B 167.8(3) . . . . ? C2B Fe1B C22B C21B -78.8(2) . . . . ? C23B Fe1B C22B C21B 118.9(3) . . . . ? C24B Fe1B C22B C21B 81.1(2) . . . . ? C25B Fe1B C22B C21B 37.6(2) . . . . ? C5B Fe1B C22B C21B -160.9(2) . . . . ? C1B Fe1B C22B C21B -120.5(2) . . . . ? C3B Fe1B C22B C23B -165.3(4) . . . . ? C4B Fe1B C22B C23B 49.0(5) . . . . ? C2B Fe1B C22B C23B 162.3(2) . . . . ? C24B Fe1B C22B C23B -37.8(2) . . . . ? C21B Fe1B C22B C23B -118.9(3) . . . . ? C25B Fe1B C22B C23B -81.3(2) . . . . ? C5B Fe1B C22B C23B 80.2(3) . . . . ? C1B Fe1B C22B C23B 120.6(2) . . . . ? C21B C22B C23B C24B 0.3(4) . . . . ? Fe1B C22B C23B C24B 60.3(2) . . . . ? C21B C22B C23B Fe1B -60.0(2) . . . . ? C3B Fe1B C23B C24B 47.8(5) . . . . ? C4B Fe1B C23B C24B 81.6(3) . . . . ? C2B Fe1B C23B C24B -162.3(3) . . . . ? C22B Fe1B C23B C24B -118.5(3) . . . . ? C21B Fe1B C23B C24B -80.9(2) . . . . ? C25B Fe1B C23B C24B -37.4(2) . . . . ? C5B Fe1B C23B C24B 123.3(2) . . . . ? C1B Fe1B C23B C24B 163.8(2) . . . . ? C3B Fe1B C23B C22B 166.3(4) . . . . ? C4B Fe1B C23B C22B -159.9(2) . . . . ? C2B Fe1B C23B C22B -43.8(5) . . . . ? C24B Fe1B C23B C22B 118.5(3) . . . . ? C21B Fe1B C23B C22B 37.6(2) . . . . ? C25B Fe1B C23B C22B 81.1(2) . . . . ? C5B Fe1B C23B C22B -118.3(2) . . . . ? C1B Fe1B C23B C22B -77.8(2) . . . . ? C22B C23B C24B C25B 0.1(4) . . . . ? Fe1B C23B C24B C25B 60.2(2) . . . . ? C22B C23B C24B Fe1B -60.2(2) . . . . ? C3B Fe1B C24B C23B -160.8(2) . . . . ? C4B Fe1B C24B C23B -117.7(2) . . . . ? C2B Fe1B C24B C23B 160.9(3) . . . . ? C22B Fe1B C24B C23B 38.3(2) . . . . ? C21B Fe1B C24B C23B 81.9(2) . . . . ? C25B Fe1B C24B C23B 119.3(3) . . . . ? C5B Fe1B C24B C23B -75.6(3) . . . . ? C1B Fe1B C24B C23B -41.0(5) . . . . ? C3B Fe1B C24B C25B 79.9(2) . . . . ? C4B Fe1B C24B C25B 123.0(2) . . . . ? C2B Fe1B C24B C25B 41.6(5) . . . . ? C23B Fe1B C24B C25B -119.3(3) . . . . ? C22B Fe1B C24B C25B -81.0(2) . . . . ? C21B Fe1B C24B C25B -37.4(2) . . . . ? C5B Fe1B C24B C25B 165.14(19) . . . . ? C1B Fe1B C24B C25B -160.3(3) . . . . ? C23B C24B C25B C21B -0.5(4) . . . . ? Fe1B C24B C25B C21B 59.1(2) . . . . ? C23B C24B C25B Fe1B -59.6(2) . . . . ? C22B C21B C25B C24B 0.7(4) . . . . ? Fe1B C21B C25B C24B -58.9(2) . . . . ? C22B C21B C25B Fe1B 59.5(2) . . . . ? C3B Fe1B C25B C24B -119.6(2) . . . . ? C4B Fe1B C25B C24B -77.1(3) . . . . ? C2B Fe1B C25B C24B -164.01(19) . . . . ? C23B Fe1B C25B C24B 37.5(2) . . . . ? C22B Fe1B C25B C24B 81.7(2) . . . . ? C21B Fe1B C25B C24B 119.4(3) . . . . ? C5B Fe1B C25B C24B -41.0(5) . . . . ? C1B Fe1B C25B C24B 160.5(3) . . . . ? C3B Fe1B C25B C21B 121.0(2) . . . . ? C4B Fe1B C25B C21B 163.6(2) . . . . ? C2B Fe1B C25B C21B 76.6(2) . . . . ? C23B Fe1B C25B C21B -81.9(2) . . . . ? C24B Fe1B C25B C21B -119.4(3) . . . . ? C22B Fe1B C25B C21B -37.7(2) . . . . ? C5B Fe1B C25B C21B -160.3(4) . . . . ? C1B Fe1B C25B C21B 41.1(4) . . . . ? C1A O1A Li1C O1C 167.4(3) . . . . ? Li1A O1A Li1C O1C -15.4(4) . . . . ? C1A O1A Li1C N1C -44.6(7) . . . . ? Li1A O1A Li1C N1C 132.6(4) . . . . ? C1A O1A Li1C C1C -170.6(3) . . . . ? Li1A O1A Li1C C1C 6.5(5) . . . . ? C1A O1A Li1C Li1A -177.2(5) . . . . ? C1A O1A Li1C Li1B 155.6(3) . . . . ? Li1A O1A Li1C Li1B -27.2(3) . . . . ? O1B Li1A Li1C O1A -146.4(4) . . . . ? N1A Li1A Li1C O1A 52.3(3) . . . . ? C1A Li1A Li1C O1A 1.12(19) . . . . ? Li1B Li1A Li1C O1A -146.8(3) . . . . ? O1B Li1A Li1C O1C 19.5(3) . . . . ? O1A Li1A Li1C O1C 165.9(4) . . . . ? N1A Li1A Li1C O1C -141.8(3) . . . . ? C1A Li1A Li1C O1C 167.0(3) . . . . ? Li1B Li1A Li1C O1C 19.02(18) . . . . ? O1B Li1A Li1C N1C 118.5(5) . . . . ? O1A Li1A Li1C N1C -95.2(6) . . . . ? N1A Li1A Li1C N1C -42.9(7) . . . . ? C1A Li1A Li1C N1C -94.0(6) . . . . ? Li1B Li1A Li1C N1C 118.0(6) . . . . ? O1B Li1A Li1C C1C 38.5(3) . . . . ? O1A Li1A Li1C C1C -175.1(4) . . . . ? N1A Li1A Li1C C1C -122.8(3) . . . . ? C1A Li1A Li1C C1C -174.0(2) . . . . ? Li1B Li1A Li1C C1C 38.07(18) . . . . ? O1B Li1A Li1C Li1B 0.5(2) . . . . ? O1A Li1A Li1C Li1B 146.8(3) . . . . ? N1A Li1A Li1C Li1B -160.9(3) . . . . ? C1A Li1A Li1C Li1B 148.0(2) . . . . ? O1C Li1B Li1C O1A 158.4(4) . . . . ? O1B Li1B Li1C O1A 17.5(3) . . . . ? N1B Li1B Li1C O1A -140.3(7) . . . . ? C1B Li1B Li1C O1A 22.8(3) . . . . ? C1C Li1B Li1C O1A 149.5(3) . . . . ? Li1A Li1B Li1C O1A 17.98(19) . . . . ? O1B Li1B Li1C O1C -140.9(4) . . . . ? N1B Li1B Li1C O1C 61.3(8) . . . . ? C1B Li1B Li1C O1C -135.6(4) . . . . ? C1C Li1B Li1C O1C -8.8(2) . . . . ? Li1A Li1B Li1C O1C -140.4(4) . . . . ? O1C Li1B Li1C N1C -3.5(3) . . . . ? O1B Li1B Li1C N1C -144.3(3) . . . . ? N1B Li1B Li1C N1C 57.9(9) . . . . ? C1B Li1B Li1C N1C -139.0(3) . . . . ? C1C Li1B Li1C N1C -12.3(3) . . . . ? Li1A Li1B Li1C N1C -143.9(4) . . . . ? O1C Li1B Li1C C1C 8.8(2) . . . . ? O1B Li1B Li1C C1C -132.0(3) . . . . ? N1B Li1B Li1C C1C 70.2(8) . . . . ? C1B Li1B Li1C C1C -126.7(3) . . . . ? Li1A Li1B Li1C C1C -131.5(2) . . . . ? O1C Li1B Li1C Li1A 140.4(4) . . . . ? O1B Li1B Li1C Li1A -0.47(19) . . . . ? N1B Li1B Li1C Li1A -158.3(8) . . . . ? C1B Li1B Li1C Li1A 4.8(2) . . . . ? C1C Li1B Li1C Li1A 131.5(2) . . . . ? O1B Li1B O1C C1C -116.9(3) . . . . ? N1B Li1B O1C C1C 44.2(5) . . . . ? C1B Li1B O1C C1C -96.7(4) . . . . ? Li1A Li1B O1C C1C -129.0(2) . . . . ? Li1C Li1B O1C C1C -162.6(4) . . . . ? O1B Li1B O1C Li1C 45.6(4) . . . . ? N1B Li1B O1C Li1C -153.3(4) . . . . ? C1B Li1B O1C Li1C 65.8(5) . . . . ? C1C Li1B O1C Li1C 162.6(4) . . . . ? Li1A Li1B O1C Li1C 33.6(3) . . . . ? O1A Li1C O1C C1C 138.8(3) . . . . ? N1C Li1C O1C C1C -19.9(4) . . . . ? Li1A Li1C O1C C1C 130.1(2) . . . . ? Li1B Li1C O1C C1C 162.7(4) . . . . ? O1A Li1C O1C Li1B -23.9(4) . . . . ? N1C Li1C O1C Li1B 177.4(3) . . . . ? C1C Li1C O1C Li1B -162.7(4) . . . . ? Li1A Li1C O1C Li1B -32.6(3) . . . . ? O1A Li1C N1C C6C -135.0(4) . . . . ? O1C Li1C N1C C6C 15.5(4) . . . . ? C1C Li1C N1C C6C 7.0(3) . . . . ? Li1A Li1C N1C C6C -78.0(6) . . . . ? Li1B Li1C N1C C6C 17.3(5) . . . . ? O1A Li1C N1C C7C 40.5(6) . . . . ? O1C Li1C N1C C7C -169.0(2) . . . . ? C1C Li1C N1C C7C -177.4(2) . . . . ? Li1A Li1C N1C C7C 97.5(6) . . . . ? Li1B Li1C N1C C7C -167.2(3) . . . . ? Li1B O1C C1C C5C -4.7(5) . . . . ? Li1C O1C C1C C5C -167.4(3) . . . . ? Li1B O1C C1C C2C 175.9(3) . . . . ? Li1C O1C C1C C2C 13.2(4) . . . . ? Li1B O1C C1C Fe1C -95.5(3) . . . . ? Li1C O1C C1C Fe1C 101.9(3) . . . . ? Li1B O1C C1C Li1C 162.7(4) . . . . ? Li1C O1C C1C Li1B -162.7(4) . . . . ? C3C Fe1C C1C O1C -157.5(3) . . . . ? C4C Fe1C C1C O1C 158.0(3) . . . . ? C22C Fe1C C1C O1C -75.4(8) . . . . ? C24C Fe1C C1C O1C -7.5(3) . . . . ? C21C Fe1C C1C O1C 69.2(4) . . . . ? C25C Fe1C C1C O1C 35.3(3) . . . . ? C23C Fe1C C1C O1C -46.4(3) . . . . ? C2C Fe1C C1C O1C -118.7(3) . . . . ? C5C Fe1C C1C O1C 120.8(4) . . . . ? C3C Fe1C C1C C5C 81.8(2) . . . . ? C4C Fe1C C1C C5C 37.3(2) . . . . ? C22C Fe1C C1C C5C 163.8(6) . . . . ? C24C Fe1C C1C C5C -128.2(2) . . . . ? C21C Fe1C C1C C5C -51.6(3) . . . . ? C25C Fe1C C1C C5C -85.5(2) . . . . ? C23C Fe1C C1C C5C -167.2(2) . . . . ? C2C Fe1C C1C C5C 120.5(3) . . . . ? C3C Fe1C C1C C2C -38.72(16) . . . . ? C4C Fe1C C1C C2C -83.24(19) . . . . ? C22C Fe1C C1C C2C 43.3(7) . . . . ? C24C Fe1C C1C C2C 111.28(19) . . . . ? C21C Fe1C C1C C2C -172.1(2) . . . . ? C25C Fe1C C1C C2C 154.01(18) . . . . ? C23C Fe1C C1C C2C 72.3(2) . . . . ? C5C Fe1C C1C C2C -120.5(3) . . . . ? C3C Fe1C C1C Li1C -110.5(2) . . . . ? C4C Fe1C C1C Li1C -155.0(3) . . . . ? C22C Fe1C C1C Li1C -28.5(8) . . . . ? C24C Fe1C C1C Li1C 39.5(3) . . . . ? C21C Fe1C C1C Li1C 116.2(3) . . . . ? C25C Fe1C C1C Li1C 82.2(3) . . . . ? C23C Fe1C C1C Li1C 0.5(3) . . . . ? C2C Fe1C C1C Li1C -71.8(2) . . . . ? C5C Fe1C C1C Li1C 167.7(3) . . . . ? C3C Fe1C C1C Li1B 157.9(2) . . . . ? C4C Fe1C C1C Li1B 113.4(2) . . . . ? C22C Fe1C C1C Li1B -120.1(7) . . . . ? C24C Fe1C C1C Li1B -52.1(2) . . . . ? C21C Fe1C C1C Li1B 24.6(4) . . . . ? C25C Fe1C C1C Li1B -9.4(2) . . . . ? C23C Fe1C C1C Li1B -91.1(2) . . . . ? C2C Fe1C C1C Li1B -163.4(3) . . . . ? C5C Fe1C C1C Li1B 76.1(3) . . . . ? O1A Li1C C1C O1C -53.4(4) . . . . ? N1C Li1C C1C O1C 160.1(4) . . . . ? Li1A Li1C C1C O1C -49.7(3) . . . . ? Li1B Li1C C1C O1C -10.6(2) . . . . ? O1A Li1C C1C C5C -20.3(10) . . . . ? O1C Li1C C1C C5C 33.1(8) . . . . ? N1C Li1C C1C C5C -166.7(8) . . . . ? Li1A Li1C C1C C5C -16.6(9) . . . . ? Li1B Li1C C1C C5C 22.5(8) . . . . ? O1A Li1C C1C C2C 137.2(4) . . . . ? O1C Li1C C1C C2C -169.4(3) . . . . ? N1C Li1C C1C C2C -9.2(2) . . . . ? Li1A Li1C C1C C2C 140.9(2) . . . . ? Li1B Li1C C1C C2C -180.0(2) . . . . ? O1A Li1C C1C Fe1C -162.0(3) . . . . ? O1C Li1C C1C Fe1C -108.6(3) . . . . ? N1C Li1C C1C Fe1C 51.5(3) . . . . ? Li1A Li1C C1C Fe1C -158.31(19) . . . . ? Li1B Li1C C1C Fe1C -119.2(2) . . . . ? O1A Li1C C1C Li1B -42.8(4) . . . . ? O1C Li1C C1C Li1B 10.6(2) . . . . ? N1C Li1C C1C Li1B 170.7(2) . . . . ? Li1A Li1C C1C Li1B -39.12(19) . . . . ? O1B Li1B C1C O1C 78.3(4) . . . . ? N1B Li1B C1C O1C -147.3(4) . . . . ? C1B Li1B C1C O1C 110.4(4) . . . . ? Li1A Li1B C1C O1C 51.7(3) . . . . ? Li1C Li1B C1C O1C 10.7(3) . . . . ? O1C Li1B C1C C5C 176.2(4) . . . . ? O1B Li1B C1C C5C -105.5(3) . . . . ? N1B Li1B C1C C5C 28.9(3) . . . . ? C1B Li1B C1C C5C -73.3(3) . . . . ? Li1A Li1B C1C C5C -132.1(2) . . . . ? Li1C Li1B C1C C5C -173.0(2) . . . . ? O1C Li1B C1C C2C -10.6(7) . . . . ? O1B Li1B C1C C2C 67.7(8) . . . . ? N1B Li1B C1C C2C -157.9(6) . . . . ? C1B Li1B C1C C2C 99.8(7) . . . . ? Li1A Li1B C1C C2C 41.1(8) . . . . ? Li1C Li1B C1C C2C 0.1(7) . . . . ? O1C Li1B C1C Fe1C 112.4(3) . . . . ? O1B Li1B C1C Fe1C -169.3(2) . . . . ? N1B Li1B C1C Fe1C -34.9(3) . . . . ? C1B Li1B C1C Fe1C -137.1(3) . . . . ? Li1A Li1B C1C Fe1C 164.11(17) . . . . ? Li1C Li1B C1C Fe1C 123.2(2) . . . . ? O1C Li1B C1C Li1C -10.7(3) . . . . ? O1B Li1B C1C Li1C 67.5(3) . . . . ? N1B Li1B C1C Li1C -158.0(3) . . . . ? C1B Li1B C1C Li1C 99.7(3) . . . . ? Li1A Li1B C1C Li1C 40.92(19) . . . . ? O1C C1C C2C C3C -178.1(3) . . . . ? C5C C1C C2C C3C 2.4(3) . . . . ? Fe1C C1C C2C C3C 58.4(2) . . . . ? Li1C C1C C2C C3C -170.4(2) . . . . ? Li1B C1C C2C C3C -170.5(6) . . . . ? O1C C1C C2C C6C 4.2(5) . . . . ? C5C C1C C2C C6C -175.3(3) . . . . ? Fe1C C1C C2C C6C -119.3(3) . . . . ? Li1C C1C C2C C6C 12.0(3) . . . . ? Li1B C1C C2C C6C 11.8(9) . . . . ? O1C C1C C2C Fe1C 123.5(3) . . . . ? C5C C1C C2C Fe1C -56.0(2) . . . . ? Li1C C1C C2C Fe1C 131.27(16) . . . . ? Li1B C1C C2C Fe1C 131.1(7) . . . . ? C4C Fe1C C2C C3C -38.86(19) . . . . ? C22C Fe1C C2C C3C 71.7(2) . . . . ? C24C Fe1C C2C C3C 155.5(2) . . . . ? C21C Fe1C C2C C3C 38.9(8) . . . . ? C25C Fe1C C2C C3C -168.8(3) . . . . ? C23C Fe1C C2C C3C 112.2(2) . . . . ? C5C Fe1C C2C C3C -82.38(19) . . . . ? C1C Fe1C C2C C3C -118.6(2) . . . . ? C3C Fe1C C2C C6C -118.2(3) . . . . ? C4C Fe1C C2C C6C -157.1(3) . . . . ? C22C Fe1C C2C C6C -46.6(3) . . . . ? C24C Fe1C C2C C6C 37.2(3) . . . . ? C21C Fe1C C2C C6C -79.3(8) . . . . ? C25C Fe1C C2C C6C 73.0(4) . . . . ? C23C Fe1C C2C C6C -6.0(3) . . . . ? C5C Fe1C C2C C6C 159.4(3) . . . . ? C1C Fe1C C2C C6C 123.2(3) . . . . ? C3C Fe1C C2C C1C 118.6(2) . . . . ? C4C Fe1C C2C C1C 79.75(19) . . . . ? C22C Fe1C C2C C1C -169.74(19) . . . . ? C24C Fe1C C2C C1C -85.9(2) . . . . ? C21C Fe1C C2C C1C 157.6(7) . . . . ? C25C Fe1C C2C C1C -50.2(3) . . . . ? C23C Fe1C C2C C1C -129.14(17) . . . . ? C5C Fe1C C2C C1C 36.23(16) . . . . ? C6C C2C C3C C4C 177.1(3) . . . . ? C1C C2C C3C C4C -0.6(3) . . . . ? Fe1C C2C C3C C4C 61.3(2) . . . . ? C6C C2C C3C Fe1C 115.8(3) . . . . ? C1C C2C C3C Fe1C -61.9(2) . . . . ? C22C Fe1C C3C C4C 112.2(2) . . . . ? C24C Fe1C C3C C4C -168.2(3) . . . . ? C21C Fe1C C3C C4C 71.4(3) . . . . ? C25C Fe1C C3C C4C 35.7(7) . . . . ? C23C Fe1C C3C C4C 155.4(2) . . . . ? C2C Fe1C C3C C4C -117.3(3) . . . . ? C5C Fe1C C3C C4C -37.3(2) . . . . ? C1C Fe1C C3C C4C -79.7(2) . . . . ? C4C Fe1C C3C C2C 117.3(3) . . . . ? C22C Fe1C C3C C2C -130.50(19) . . . . ? C24C Fe1C C3C C2C -50.9(4) . . . . ? C21C Fe1C C3C C2C -171.31(19) . . . . ? C25C Fe1C C3C C2C 153.0(6) . . . . ? C23C Fe1C C3C C2C -87.3(2) . . . . ? C5C Fe1C C3C C2C 80.03(19) . . . . ? C1C Fe1C C3C C2C 37.60(17) . . . . ? C2C C3C C4C C5C -1.4(4) . . . . ? Fe1C C3C C4C C5C 60.4(2) . . . . ? C2C C3C C4C Fe1C -61.8(2) . . . . ? C3C Fe1C C4C C5C -119.3(3) . . . . ? C22C Fe1C C4C C5C 153.9(2) . . . . ? C24C Fe1C C4C C5C 37.5(7) . . . . ? C21C Fe1C C4C C5C 110.9(2) . . . . ? C25C Fe1C C4C C5C 70.0(3) . . . . ? C23C Fe1C C4C C5C -172.3(3) . . . . ? C2C Fe1C C4C C5C -80.1(2) . . . . ? C1C Fe1C C4C C5C -36.45(19) . . . . ? C22C Fe1C C4C C3C -86.8(2) . . . . ? C24C Fe1C C4C C3C 156.9(5) . . . . ? C21C Fe1C C4C C3C -129.8(2) . . . . ? C25C Fe1C C4C C3C -170.7(2) . . . . ? C23C Fe1C C4C C3C -53.0(4) . . . . ? C2C Fe1C C4C C3C 39.25(19) . . . . ? C5C Fe1C C4C C3C 119.3(3) . . . . ? C1C Fe1C C4C C3C 82.9(2) . . . . ? C3C C4C C5C C1C 3.0(4) . . . . ? Fe1C C4C C5C C1C 61.7(2) . . . . ? C3C C4C C5C Fe1C -58.7(2) . . . . ? O1C C1C C5C C4C 177.2(3) . . . . ? C2C C1C C5C C4C -3.3(4) . . . . ? Fe1C C1C C5C C4C -58.8(2) . . . . ? Li1C C1C C5C C4C 153.2(7) . . . . ? Li1B C1C C5C C4C 174.5(3) . . . . ? O1C C1C C5C Fe1C -123.9(3) . . . . ? C2C C1C C5C Fe1C 55.5(2) . . . . ? Li1C C1C C5C Fe1C -148.0(8) . . . . ? Li1B C1C C5C Fe1C -126.71(16) . . . . ? C3C Fe1C C5C C4C 38.1(2) . . . . ? C22C Fe1C C5C C4C -53.3(4) . . . . ? C24C Fe1C C5C C4C -169.0(2) . . . . ? C21C Fe1C C5C C4C -86.7(2) . . . . ? C25C Fe1C C5C C4C -129.3(2) . . . . ? C23C Fe1C C5C C4C 165.2(6) . . . . ? C2C Fe1C C5C C4C 83.0(2) . . . . ? C1C Fe1C C5C C4C 120.1(3) . . . . ? C3C Fe1C C5C C1C -82.1(2) . . . . ? C4C Fe1C C5C C1C -120.1(3) . . . . ? C22C Fe1C C5C C1C -173.4(3) . . . . ? C24C Fe1C C5C C1C 70.9(3) . . . . ? C21C Fe1C C5C C1C 153.2(2) . . . . ? C25C Fe1C C5C C1C 110.6(2) . . . . ? C23C Fe1C C5C C1C 45.1(7) . . . . ? C2C Fe1C C5C C1C -37.09(18) . . . . ? C7C N1C C6C C2C -178.9(3) . . . . ? Li1C N1C C6C C2C -3.0(4) . . . . ? C3C C2C C6C N1C 173.1(3) . . . . ? C1C C2C C6C N1C -9.6(5) . . . . ? Fe1C C2C C6C N1C -102.6(3) . . . . ? C6C N1C C7C C12C -88.0(4) . . . . ? Li1C N1C C7C C12C 96.5(4) . . . . ? C6C N1C C7C C8C 94.3(4) . . . . ? Li1C N1C C7C C8C -81.2(4) . . . . ? C12C C7C C8C C9C 2.7(5) . . . . ? N1C C7C C8C C9C -179.6(3) . . . . ? C12C C7C C8C C13C -177.3(3) . . . . ? N1C C7C C8C C13C 0.3(5) . . . . ? C7C C8C C9C C10C -0.5(6) . . . . ? C13C C8C C9C C10C 179.5(4) . . . . ? C8C C9C C10C C11C -2.0(6) . . . . ? C9C C10C C11C C12C 2.3(6) . . . . ? C8C C7C C12C C11C -2.4(5) . . . . ? N1C C7C C12C C11C -180.0(3) . . . . ? C8C C7C C12C C16C 173.6(3) . . . . ? N1C C7C C12C C16C -4.0(5) . . . . ? C10C C11C C12C C7C -0.2(5) . . . . ? C10C C11C C12C C16C -176.2(4) . . . . ? C9C C8C C13C C15C -54.4(5) . . . . ? C7C C8C C13C C15C 125.6(4) . . . . ? C9C C8C C13C C14C 70.9(5) . . . . ? C7C C8C C13C C14C -109.1(4) . . . . ? C7C C12C C16C C17C -103.9(5) . . . . ? C11C C12C C16C C17C 72.0(5) . . . . ? C7C C12C C16C C18C 132.4(4) . . . . ? C11C C12C C16C C18C -51.7(5) . . . . ? C3C Fe1C C21C C22C 71.9(3) . . . . ? C4C Fe1C C21C C22C 113.1(2) . . . . ? C24C Fe1C C21C C22C -81.8(2) . . . . ? C25C Fe1C C21C C22C -119.5(3) . . . . ? C23C Fe1C C21C C22C -38.3(2) . . . . ? C2C Fe1C C21C C22C 39.0(8) . . . . ? C5C Fe1C C21C C22C 156.0(2) . . . . ? C1C Fe1C C21C C22C -169.9(2) . . . . ? C3C Fe1C C21C C25C -168.7(2) . . . . ? C4C Fe1C C21C C25C -127.5(2) . . . . ? C22C Fe1C C21C C25C 119.5(3) . . . . ? C24C Fe1C C21C C25C 37.6(2) . . . . ? C23C Fe1C C21C C25C 81.2(2) . . . . ? C2C Fe1C C21C C25C 158.5(6) . . . . ? C5C Fe1C C21C C25C -84.6(2) . . . . ? C1C Fe1C C21C C25C -50.5(4) . . . . ? C25C C21C C22C C23C 1.0(4) . . . . ? Fe1C C21C C22C C23C 60.5(2) . . . . ? C25C C21C C22C Fe1C -59.5(2) . . . . ? C3C Fe1C C22C C23C 112.9(2) . . . . ? C4C Fe1C C22C C23C 157.0(2) . . . . ? C24C Fe1C C22C C23C -36.9(2) . . . . ? C21C Fe1C C22C C23C -117.9(3) . . . . ? C25C Fe1C C22C C23C -80.4(2) . . . . ? C2C Fe1C C22C C23C 71.0(3) . . . . ? C5C Fe1C C22C C23C -166.7(3) . . . . ? C1C Fe1C C22C C23C 35.0(8) . . . . ? C3C Fe1C C22C C21C -129.3(2) . . . . ? C4C Fe1C C22C C21C -85.1(2) . . . . ? C24C Fe1C C22C C21C 81.0(2) . . . . ? C25C Fe1C C22C C21C 37.5(2) . . . . ? C23C Fe1C C22C C21C 117.9(3) . . . . ? C2C Fe1C C22C C21C -171.1(2) . . . . ? C5C Fe1C C22C C21C -48.8(4) . . . . ? C1C Fe1C C22C C21C 152.9(6) . . . . ? C21C C22C C23C C24C -1.6(4) . . . . ? Fe1C C22C C23C C24C 58.7(2) . . . . ? C21C C22C C23C Fe1C -60.4(2) . . . . ? C3C Fe1C C23C C24C 154.0(2) . . . . ? C4C Fe1C C23C C24C -169.0(3) . . . . ? C22C Fe1C C23C C24C -120.2(3) . . . . ? C21C Fe1C C23C C24C -81.9(2) . . . . ? C25C Fe1C C23C C24C -37.9(2) . . . . ? C2C Fe1C C23C C24C 109.2(2) . . . . ? C5C Fe1C C23C C24C 32.3(7) . . . . ? C1C Fe1C C23C C24C 68.2(3) . . . . ? C3C Fe1C C23C C22C -85.8(2) . . . . ? C4C Fe1C C23C C22C -48.7(4) . . . . ? C24C Fe1C C23C C22C 120.2(3) . . . . ? C21C Fe1C C23C C22C 38.4(2) . . . . ? C25C Fe1C C23C C22C 82.3(2) . . . . ? C2C Fe1C C23C C22C -130.6(2) . . . . ? C5C Fe1C C23C C22C 152.5(6) . . . . ? C1C Fe1C C23C C22C -171.5(2) . . . . ? C22C C23C C24C C25C 1.6(4) . . . . ? Fe1C C23C C24C C25C 60.3(2) . . . . ? C22C C23C C24C Fe1C -58.6(2) . . . . ? C3C Fe1C C24C C23C -53.5(4) . . . . ? C4C Fe1C C24C C23C 159.5(5) . . . . ? C22C Fe1C C24C C23C 37.1(2) . . . . ? C21C Fe1C C24C C23C 80.8(2) . . . . ? C25C Fe1C C24C C23C 118.7(3) . . . . ? C2C Fe1C C24C C23C -88.9(2) . . . . ? C5C Fe1C C24C C23C -170.7(2) . . . . ? C1C Fe1C C24C C23C -131.6(2) . . . . ? C3C Fe1C C24C C25C -172.1(3) . . . . ? C4C Fe1C C24C C25C 40.8(7) . . . . ? C22C Fe1C C24C C25C -81.6(2) . . . . ? C21C Fe1C C24C C25C -37.8(2) . . . . ? C23C Fe1C C24C C25C -118.7(3) . . . . ? C2C Fe1C C24C C25C 152.5(2) . . . . ? C5C Fe1C C24C C25C 70.7(3) . . . . ? C1C Fe1C C24C C25C 109.7(2) . . . . ? C23C C24C C25C C21C -1.0(4) . . . . ? Fe1C C24C C25C C21C 59.3(2) . . . . ? C23C C24C C25C Fe1C -60.3(2) . . . . ? C22C C21C C25C C24C 0.0(4) . . . . ? Fe1C C21C C25C C24C -59.4(2) . . . . ? C22C C21C C25C Fe1C 59.3(2) . . . . ? C3C Fe1C C25C C24C 162.7(6) . . . . ? C4C Fe1C C25C C24C -168.1(2) . . . . ? C22C Fe1C C25C C24C 81.5(2) . . . . ? C21C Fe1C C25C C24C 119.0(3) . . . . ? C23C Fe1C C25C C24C 37.8(2) . . . . ? C2C Fe1C C25C C24C -53.4(4) . . . . ? C5C Fe1C C25C C24C -128.6(2) . . . . ? C1C Fe1C C25C C24C -87.1(2) . . . . ? C3C Fe1C C25C C21C 43.7(8) . . . . ? C4C Fe1C C25C C21C 72.9(3) . . . . ? C22C Fe1C C25C C21C -37.5(2) . . . . ? C24C Fe1C C25C C21C -119.0(3) . . . . ? C23C Fe1C C25C C21C -81.2(2) . . . . ? C2C Fe1C C25C C21C -172.4(2) . . . . ? C5C Fe1C C25C C21C 112.5(2) . . . . ? C1C Fe1C C25C C21C 153.9(2) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.30 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.366 _refine_diff_density_min -0.279 _refine_diff_density_rms 0.053 # Attachment '4c.cif' data_erk4449 _database_code_depnum_ccdc_archive 'CCDC 714225' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H36 F20 Fe4 Li4 N4 O4' _chemical_formula_weight 1604.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.0617(3) _cell_length_b 21.5748(6) _cell_length_c 12.9461(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.689(1) _cell_angle_gamma 90.00 _cell_volume 3310.49(15) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 4883 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 27.88 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1600 _exptl_absorpt_coefficient_mu 0.967 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5945 _exptl_absorpt_correction_T_max 0.8685 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20161 _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_av_sigmaI/netI 0.0492 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 27.87 _reflns_number_total 13091 _reflns_number_gt 10449 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SCHAKAL (Keller, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to Zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on all data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+3.8412P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.031(15) _refine_ls_number_reflns 13091 _refine_ls_number_parameters 937 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1380 _refine_ls_wR_factor_gt 0.1277 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Li1A Li -0.3423(7) 0.5242(4) 0.5815(7) 0.0401(19) Uani 1 1 d . . . Li1B Li -0.1835(6) 0.5459(4) 0.7464(6) 0.0369(17) Uani 1 1 d . . . Li1C Li -0.2290(7) 0.4291(4) 0.6932(7) 0.0384(18) Uani 1 1 d . . . Li1D Li -0.1340(7) 0.4985(4) 0.5664(7) 0.0403(19) Uani 1 1 d . . . Fe1A Fe -0.24984(6) 0.71675(3) 0.54401(6) 0.04102(18) Uani 1 1 d . . . O1A O -0.2084(3) 0.57594(15) 0.6056(3) 0.0356(7) Uani 1 1 d . . . N1A N -0.4150(3) 0.56333(19) 0.4412(3) 0.0385(10) Uani 1 1 d . . . C1A C -0.1944(4) 0.6228(2) 0.5442(4) 0.0355(11) Uani 1 1 d . . . C2A C -0.2688(4) 0.6399(2) 0.4476(4) 0.0358(11) Uani 1 1 d . . . C3A C -0.2189(5) 0.6919(3) 0.4025(4) 0.0459(13) Uani 1 1 d . . . H3A H -0.2497 0.7122 0.3394 0.055 Uiso 1 1 calc R . . C4A C -0.1166(5) 0.7071(2) 0.4690(4) 0.0429(12) Uani 1 1 d . . . H4A H -0.0663 0.7385 0.4573 0.051 Uiso 1 1 calc R . . C5A C -0.1024(4) 0.6659(2) 0.5586(4) 0.0406(12) Uani 1 1 d . . . H5A H -0.0427 0.6672 0.6167 0.049 Uiso 1 1 calc R . . C6A C -0.3727(4) 0.6120(2) 0.4012(4) 0.0399(11) Uani 1 1 d . . . H6A H -0.4133 0.6291 0.3388 0.048 Uiso 1 1 calc R . . C10A C -0.3516(7) 0.7927(4) 0.5259(7) 0.077(2) Uani 1 1 d . . . H10A H -0.3842 0.8111 0.4616 0.092 Uiso 1 1 calc R . . C11A C -0.3993(6) 0.7445(4) 0.5786(9) 0.089(3) Uani 1 1 d . . . H11A H -0.4691 0.7248 0.5560 0.107 Uiso 1 1 calc R . . C12A C -0.3211(8) 0.7322(4) 0.6713(6) 0.075(2) Uani 1 1 d . . . H12A H -0.3302 0.7024 0.7220 0.091 Uiso 1 1 calc R . . C13A C -0.2306(8) 0.7700(3) 0.6759(6) 0.078(2) Uani 1 1 d . . . H13A H -0.1670 0.7707 0.7302 0.093 Uiso 1 1 calc R . . C14A C -0.2471(7) 0.8076(3) 0.5876(7) 0.072(2) Uani 1 1 d . . . H14A H -0.1968 0.8379 0.5719 0.086 Uiso 1 1 calc R . . C21A C -0.5106(4) 0.5340(2) 0.3839(4) 0.0391(11) Uani 1 1 d . . . C22A C -0.5861(4) 0.5083(3) 0.4402(4) 0.0406(12) Uani 1 1 d . . . F22A F -0.5682(3) 0.51581(18) 0.5459(3) 0.0612(9) Uani 1 1 d . . . C23A C -0.6773(4) 0.4733(3) 0.3942(5) 0.0452(12) Uani 1 1 d . . . F23A F -0.7504(3) 0.45155(18) 0.4508(3) 0.0672(10) Uani 1 1 d . . . C24A C -0.6936(5) 0.4613(3) 0.2869(5) 0.0516(14) Uani 1 1 d . . . F24A F -0.7817(3) 0.42751(19) 0.2404(3) 0.0720(11) Uani 1 1 d . . . C25A C -0.6196(5) 0.4859(3) 0.2301(4) 0.0521(15) Uani 1 1 d . . . F25A F -0.6331(3) 0.4744(2) 0.1248(3) 0.0767(12) Uani 1 1 d . . . C26A C -0.5303(4) 0.5226(3) 0.2771(5) 0.0476(13) Uani 1 1 d . . . F26A F -0.4592(3) 0.5432(2) 0.2172(3) 0.0637(9) Uani 1 1 d . . . Fe1B Fe -0.49234(6) 0.54833(4) 0.86571(7) 0.0470(2) Uani 1 1 d . . . O1B O -0.3246(3) 0.49931(16) 0.7262(3) 0.0358(8) Uani 1 1 d . . . N1B N -0.1621(3) 0.5589(2) 0.9041(3) 0.0440(11) Uani 1 1 d . . . C1B C -0.3779(4) 0.4906(2) 0.8059(4) 0.0358(11) Uani 1 1 d . . . C2B C -0.3380(4) 0.5084(3) 0.9138(4) 0.0456(13) Uani 1 1 d . . . C3B C -0.4186(5) 0.4872(3) 0.9745(5) 0.0583(16) Uani 1 1 d . . . H3B H -0.4135 0.4919 1.0474 0.070 Uiso 1 1 calc R . . C4B C -0.5064(5) 0.4584(3) 0.9055(5) 0.0538(15) Uani 1 1 d . . . H4B H -0.5701 0.4399 0.9247 0.065 Uiso 1 1 calc R . . C5B C -0.4844(4) 0.4614(2) 0.8036(5) 0.0448(13) Uani 1 1 d . . . H5B H -0.5323 0.4466 0.7430 0.054 Uiso 1 1 calc R . . C6B C -0.2362(4) 0.5410(3) 0.9573(4) 0.0472(13) Uani 1 1 d . . . H6B H -0.2229 0.5498 1.0297 0.057 Uiso 1 1 calc R . . C10B C -0.6233(7) 0.5919(4) 0.7707(8) 0.087(2) Uani 1 1 d . . . H10B H -0.6717 0.5733 0.7138 0.104 Uiso 1 1 calc R . . C11B C -0.5247(7) 0.6217(3) 0.7683(7) 0.076(2) Uani 1 1 d . . . H11B H -0.4961 0.6285 0.7064 0.091 Uiso 1 1 calc R . . C12B C -0.4710(7) 0.6410(3) 0.8663(8) 0.079(2) Uani 1 1 d . . . H12B H -0.4003 0.6604 0.8843 0.095 Uiso 1 1 calc R . . C13B C -0.5469(7) 0.6248(4) 0.9344(7) 0.081(2) Uani 1 1 d . . . H13B H -0.5369 0.6331 1.0068 0.098 Uiso 1 1 calc R . . C14B C -0.6381(6) 0.5945(3) 0.8746(9) 0.086(3) Uani 1 1 d . . . H14B H -0.7002 0.5783 0.9001 0.103 Uiso 1 1 calc R . . C21B C -0.0608(4) 0.5854(3) 0.9573(4) 0.0431(12) Uani 1 1 d . . . C22B C -0.0160(6) 0.6361(4) 0.9137(5) 0.0660(19) Uani 1 1 d . . . F22B F -0.0778(4) 0.6617(3) 0.8285(4) 0.1065(18) Uani 1 1 d . . . C23B C 0.0845(6) 0.6624(4) 0.9572(6) 0.080(2) Uani 1 1 d . . . F23B F 0.1213(5) 0.7140(3) 0.9137(4) 0.126(2) Uani 1 1 d . . . C24B C 0.1504(5) 0.6367(4) 1.0435(5) 0.0624(18) Uani 1 1 d . . . F24B F 0.2498(3) 0.6612(3) 1.0874(4) 0.0960(16) Uani 1 1 d . . . C25B C 0.1116(4) 0.5848(3) 1.0871(5) 0.0528(15) Uani 1 1 d . . . F25B F 0.1735(3) 0.5595(2) 1.1722(3) 0.0780(12) Uani 1 1 d . . . C26B C 0.0070(4) 0.5604(3) 1.0450(4) 0.0446(13) Uani 1 1 d . . . F26B F -0.0255(3) 0.50880(18) 1.0907(3) 0.0638(9) Uani 1 1 d . . . Fe1C Fe 0.12329(6) 0.39631(3) 0.80156(6) 0.04019(18) Uani 1 1 d . . . O1C O -0.0892(2) 0.47524(16) 0.7125(3) 0.0379(8) Uani 1 1 d . . . N1C N -0.1929(3) 0.3758(2) 0.8263(3) 0.0399(10) Uani 1 1 d . . . C1C C -0.0056(4) 0.4630(2) 0.7930(4) 0.0334(10) Uani 1 1 d . . . C2C C -0.0079(4) 0.4192(3) 0.8749(4) 0.0402(12) Uani 1 1 d . . . C3C C 0.1002(5) 0.4233(3) 0.9466(5) 0.0497(14) Uani 1 1 d . . . H3C H 0.1216 0.4004 1.0089 0.060 Uiso 1 1 calc R . . C4C C 0.1664(5) 0.4668(3) 0.9069(5) 0.0489(14) Uani 1 1 d . . . H4C H 0.2398 0.4789 0.9385 0.059 Uiso 1 1 calc R . . C5C C 0.1036(4) 0.4904(3) 0.8092(5) 0.0456(13) Uani 1 1 d . . . H5C H 0.1300 0.5188 0.7643 0.055 Uiso 1 1 calc R . . C6C C -0.0955(4) 0.3779(3) 0.8897(4) 0.0446(12) Uani 1 1 d . . . H6C H -0.0825 0.3509 0.9477 0.054 Uiso 1 1 calc R . . C10C C 0.1833(7) 0.3078(3) 0.7992(6) 0.069(2) Uani 1 1 d . . . H10C H 0.1927 0.2793 0.8550 0.083 Uiso 1 1 calc R . . C11C C 0.0833(6) 0.3155(3) 0.7216(6) 0.0624(18) Uani 1 1 d . . . H11C H 0.0152 0.2937 0.7175 0.075 Uiso 1 1 calc R . . C12C C 0.1066(6) 0.3619(4) 0.6528(5) 0.070(2) Uani 1 1 d . . . H12C H 0.0564 0.3767 0.5936 0.084 Uiso 1 1 calc R . . C13C C 0.2179(6) 0.3826(4) 0.6875(7) 0.075(2) Uani 1 1 d . . . H13C H 0.2552 0.4135 0.6557 0.090 Uiso 1 1 calc R . . C14C C 0.2631(5) 0.3486(3) 0.7787(7) 0.067(2) Uani 1 1 d . . . H14C H 0.3361 0.3533 0.8188 0.081 Uiso 1 1 calc R . . C21C C -0.2767(4) 0.3371(3) 0.8541(4) 0.0445(12) Uani 1 1 d . . . C22C C -0.3457(6) 0.3054(3) 0.7726(5) 0.0585(16) Uani 1 1 d . . . F22C F -0.3250(4) 0.3105(2) 0.6744(3) 0.0859(13) Uani 1 1 d . . . C23C C -0.4379(6) 0.2706(3) 0.7909(6) 0.068(2) Uani 1 1 d . . . F23C F -0.5013(4) 0.2417(3) 0.7081(4) 0.1081(18) Uani 1 1 d . . . C24C C -0.4640(6) 0.2677(3) 0.8891(6) 0.068(2) Uani 1 1 d . . . F24C F -0.5526(4) 0.2345(2) 0.9030(5) 0.111(2) Uani 1 1 d . . . C25C C -0.3960(6) 0.2982(3) 0.9692(6) 0.0667(18) Uani 1 1 d . . . F25C F -0.4215(5) 0.2958(3) 1.0662(4) 0.1120(19) Uani 1 1 d . . . C26C C -0.3056(5) 0.3306(3) 0.9518(5) 0.0548(15) Uani 1 1 d . . . F26C F -0.2440(4) 0.3620(2) 1.0335(3) 0.0787(12) Uani 1 1 d . . . Fe1D Fe -0.26361(6) 0.34265(4) 0.37213(6) 0.04187(18) Uani 1 1 d . . . O1D O -0.2664(3) 0.44507(15) 0.5443(3) 0.0362(7) Uani 1 1 d . . . N1D N -0.1244(4) 0.5076(2) 0.4083(3) 0.0430(10) Uani 1 1 d . . . C1D C -0.3092(4) 0.4213(2) 0.4531(4) 0.0358(11) Uani 1 1 d . . . C2D C -0.2774(5) 0.4367(3) 0.3525(4) 0.0418(12) Uani 1 1 d . . . C3D C -0.3519(5) 0.4034(3) 0.2697(4) 0.0508(14) Uani 1 1 d . . . H3D H -0.3504 0.4050 0.1975 0.061 Uiso 1 1 calc R . . C4D C -0.4263(5) 0.3684(3) 0.3173(4) 0.0491(13) Uani 1 1 d . . . H4D H -0.4842 0.3429 0.2819 0.059 Uiso 1 1 calc R . . C5D C -0.3999(4) 0.3778(3) 0.4292(4) 0.0414(12) Uani 1 1 d . . . H5D H -0.4365 0.3585 0.4787 0.050 Uiso 1 1 calc R . . C6D C -0.1888(5) 0.4768(3) 0.3357(4) 0.0426(12) Uani 1 1 d . . . H6D H -0.1764 0.4812 0.2665 0.051 Uiso 1 1 calc R . . C10D C -0.2408(7) 0.2563(3) 0.4321(7) 0.077(2) Uani 1 1 d . . . H10D H -0.2923 0.2370 0.4680 0.092 Uiso 1 1 calc R . . C11D C -0.2426(9) 0.2531(4) 0.3244(10) 0.102(4) Uani 1 1 d . . . H11D H -0.2926 0.2295 0.2754 0.123 Uiso 1 1 calc R . . C12D C -0.1570(9) 0.2910(5) 0.3029(6) 0.094(3) Uani 1 1 d . . . H12D H -0.1409 0.2990 0.2358 0.113 Uiso 1 1 calc R . . C13D C -0.0985(6) 0.3154(4) 0.3974(6) 0.071(2) Uani 1 1 d . . . H13D H -0.0359 0.3421 0.4054 0.086 Uiso 1 1 calc R . . C14D C -0.1499(6) 0.2930(4) 0.4775(6) 0.069(2) Uani 1 1 d . . . H14D H -0.1273 0.3011 0.5496 0.083 Uiso 1 1 calc R . . C21D C -0.0479(4) 0.5506(3) 0.3807(4) 0.0450(12) Uani 1 1 d . . . C22D C -0.0719(5) 0.5917(3) 0.2958(4) 0.0507(14) Uani 1 1 d . . . F22D F -0.1712(3) 0.59083(18) 0.2302(3) 0.0646(9) Uani 1 1 d . . . C23D C 0.0064(7) 0.6368(3) 0.2792(6) 0.0624(18) Uani 1 1 d . . . F23D F -0.0218(4) 0.67715(17) 0.1991(3) 0.0805(13) Uani 1 1 d . . . C24D C 0.1084(6) 0.6427(3) 0.3473(6) 0.066(2) Uani 1 1 d . . . F24D F 0.1819(4) 0.6850(2) 0.3281(4) 0.0973(16) Uani 1 1 d . . . C25D C 0.1328(5) 0.6034(3) 0.4315(6) 0.0620(17) Uani 1 1 d . . . F25D F 0.2318(3) 0.6073(2) 0.4974(4) 0.0841(13) Uani 1 1 d . . . C26D C 0.0554(5) 0.5590(3) 0.4485(5) 0.0502(14) Uani 1 1 d . . . F26D F 0.0785(3) 0.52332(18) 0.5346(3) 0.0662(10) Uani 1 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 Li1A 0.038(4) 0.041(5) 0.037(4) 0.001(4) -0.003(3) -0.001(4) Li1B 0.031(4) 0.040(4) 0.037(4) -0.005(4) 0.001(3) 0.002(4) Li1C 0.031(4) 0.032(4) 0.049(5) 0.000(4) -0.004(3) -0.001(3) Li1D 0.040(4) 0.043(5) 0.040(5) 0.001(4) 0.011(4) -0.005(4) Fe1A 0.0459(4) 0.0319(4) 0.0475(4) 0.0045(3) 0.0143(3) 0.0034(3) O1A 0.0401(17) 0.0292(17) 0.0363(18) 0.0057(14) 0.0038(14) 0.0008(14) N1A 0.035(2) 0.042(3) 0.037(2) 0.0020(17) 0.0007(17) 0.0016(18) C1A 0.033(2) 0.029(3) 0.044(3) 0.003(2) 0.007(2) 0.004(2) C2A 0.040(3) 0.031(2) 0.036(3) -0.002(2) 0.006(2) 0.002(2) C3A 0.053(3) 0.047(3) 0.040(3) 0.006(2) 0.017(3) 0.009(3) C4A 0.049(3) 0.030(3) 0.053(3) 0.005(2) 0.017(2) -0.003(2) C5A 0.033(2) 0.040(3) 0.049(3) 0.008(2) 0.007(2) -0.003(2) C6A 0.038(3) 0.041(3) 0.039(3) 0.006(2) 0.002(2) 0.005(2) C10A 0.084(5) 0.062(4) 0.088(5) 0.012(4) 0.028(4) 0.038(4) C11A 0.051(4) 0.072(5) 0.158(9) -0.044(6) 0.055(5) 0.002(4) C12A 0.105(6) 0.069(5) 0.064(5) 0.006(4) 0.047(5) 0.002(5) C13A 0.114(7) 0.057(4) 0.064(5) -0.010(4) 0.021(4) 0.010(5) C14A 0.092(5) 0.035(3) 0.093(6) -0.007(3) 0.027(5) 0.007(3) C21A 0.035(2) 0.043(3) 0.037(3) -0.003(2) 0.000(2) 0.009(2) C22A 0.041(3) 0.040(3) 0.039(3) -0.002(2) 0.005(2) 0.000(2) F22A 0.078(2) 0.069(2) 0.0371(18) -0.0049(15) 0.0131(16) -0.0126(19) C23A 0.043(3) 0.042(3) 0.052(3) 0.002(2) 0.010(2) 0.000(2) F23A 0.061(2) 0.060(2) 0.085(3) -0.0043(19) 0.026(2) -0.0179(18) C24A 0.040(3) 0.056(4) 0.052(4) 0.005(3) -0.008(3) -0.003(3) F24A 0.067(2) 0.074(3) 0.065(2) -0.0051(19) -0.0139(19) -0.022(2) C25A 0.061(4) 0.062(4) 0.026(3) -0.008(2) -0.011(2) 0.004(3) F25A 0.078(2) 0.108(3) 0.0377(19) -0.012(2) -0.0051(18) -0.017(2) C26A 0.040(3) 0.055(3) 0.046(3) 0.007(3) 0.003(2) 0.006(3) F26A 0.063(2) 0.090(3) 0.0389(18) -0.0018(18) 0.0118(15) -0.007(2) Fe1B 0.0416(4) 0.0453(4) 0.0589(5) -0.0066(4) 0.0219(4) -0.0018(4) O1B 0.0312(16) 0.046(2) 0.0322(18) -0.0031(15) 0.0122(14) 0.0020(15) N1B 0.036(2) 0.058(3) 0.037(2) -0.001(2) 0.0028(18) -0.006(2) C1B 0.029(2) 0.039(3) 0.040(3) 0.002(2) 0.006(2) 0.001(2) C2B 0.034(2) 0.070(4) 0.033(3) 0.000(3) 0.007(2) 0.003(3) C3B 0.054(3) 0.085(5) 0.042(3) 0.004(3) 0.024(3) -0.011(3) C4B 0.048(3) 0.054(4) 0.065(4) 0.009(3) 0.027(3) 0.004(3) C5B 0.034(2) 0.038(3) 0.064(4) -0.007(3) 0.015(2) 0.003(2) C6B 0.042(3) 0.071(4) 0.028(3) -0.006(3) 0.006(2) 0.001(3) C10B 0.074(5) 0.069(5) 0.115(7) -0.012(5) 0.009(5) 0.032(4) C11B 0.092(6) 0.047(4) 0.095(6) 0.015(4) 0.034(5) 0.011(4) C12B 0.080(5) 0.049(4) 0.118(7) -0.020(4) 0.041(5) -0.015(4) C13B 0.092(6) 0.064(5) 0.093(6) -0.023(4) 0.030(5) 0.013(4) C14B 0.057(4) 0.044(4) 0.170(9) -0.011(5) 0.054(5) 0.007(3) C21B 0.037(3) 0.058(3) 0.034(3) -0.009(2) 0.006(2) 0.001(3) C22B 0.055(4) 0.096(5) 0.042(3) 0.013(3) -0.002(3) -0.011(4) F22B 0.092(3) 0.146(4) 0.069(3) 0.048(3) -0.017(2) -0.038(3) C23B 0.073(5) 0.107(6) 0.059(4) -0.003(4) 0.012(4) -0.044(5) F23B 0.127(4) 0.153(5) 0.089(4) 0.033(4) -0.002(3) -0.080(4) C24B 0.044(3) 0.097(5) 0.046(3) -0.020(3) 0.007(3) -0.004(3) F24B 0.056(2) 0.152(5) 0.081(3) -0.032(3) 0.015(2) -0.034(3) C25B 0.035(3) 0.074(4) 0.046(3) -0.018(3) -0.002(2) 0.020(3) F25B 0.060(2) 0.105(3) 0.059(2) -0.017(2) -0.0154(18) 0.029(2) C26B 0.045(3) 0.050(3) 0.037(3) -0.009(2) 0.004(2) 0.016(2) F26B 0.073(2) 0.060(2) 0.053(2) 0.0005(17) -0.0006(17) 0.0108(19) Fe1C 0.0322(3) 0.0416(4) 0.0444(4) -0.0118(3) 0.0008(3) 0.0065(3) O1C 0.0254(15) 0.043(2) 0.044(2) 0.0015(15) 0.0027(14) 0.0041(14) N1C 0.037(2) 0.042(2) 0.040(2) 0.0034(18) 0.0052(18) 0.0005(18) C1C 0.026(2) 0.039(3) 0.034(3) -0.008(2) 0.0021(19) 0.003(2) C2C 0.030(2) 0.049(3) 0.041(3) -0.005(2) 0.008(2) 0.009(2) C3C 0.044(3) 0.057(4) 0.042(3) -0.010(3) -0.008(2) 0.013(3) C4C 0.038(3) 0.051(3) 0.050(3) -0.020(3) -0.011(2) 0.009(3) C5C 0.037(3) 0.039(3) 0.061(4) -0.012(3) 0.008(2) -0.003(2) C6C 0.042(3) 0.050(3) 0.040(3) 0.009(2) 0.002(2) 0.009(2) C10C 0.084(5) 0.045(4) 0.073(5) -0.015(3) -0.001(4) 0.029(4) C11C 0.058(4) 0.052(4) 0.074(5) -0.028(3) 0.005(3) -0.004(3) C12C 0.077(5) 0.080(5) 0.050(4) -0.027(3) 0.003(3) 0.012(4) C13C 0.078(5) 0.072(5) 0.086(5) -0.031(4) 0.041(4) 0.004(4) C14C 0.042(3) 0.059(4) 0.102(6) -0.027(4) 0.016(3) 0.012(3) C21C 0.040(3) 0.038(3) 0.052(3) 0.006(2) -0.002(2) 0.008(2) C22C 0.064(4) 0.057(4) 0.049(4) 0.010(3) -0.001(3) 0.000(3) F22C 0.083(3) 0.121(4) 0.050(2) -0.008(2) 0.004(2) -0.022(3) C23C 0.060(4) 0.051(4) 0.079(5) 0.008(3) -0.019(4) -0.010(3) F23C 0.099(3) 0.110(4) 0.096(4) 0.008(3) -0.030(3) -0.051(3) C24C 0.064(4) 0.064(4) 0.080(5) 0.034(4) 0.021(4) -0.001(3) F24C 0.071(3) 0.103(4) 0.149(5) 0.070(4) -0.002(3) -0.033(3) C25C 0.076(4) 0.062(4) 0.061(4) 0.021(3) 0.011(4) -0.015(4) F25C 0.119(4) 0.147(5) 0.078(3) 0.032(3) 0.038(3) -0.038(4) C26C 0.066(4) 0.055(4) 0.042(3) 0.014(3) 0.005(3) -0.004(3) F26C 0.093(3) 0.102(3) 0.042(2) -0.004(2) 0.016(2) -0.030(2) Fe1D 0.0457(4) 0.0400(4) 0.0371(4) -0.0079(3) 0.0003(3) 0.0044(3) O1D 0.0409(18) 0.0339(18) 0.0341(18) -0.0037(14) 0.0076(14) -0.0008(14) N1D 0.043(2) 0.049(3) 0.039(2) -0.006(2) 0.014(2) 0.000(2) C1D 0.037(2) 0.038(3) 0.031(3) -0.002(2) 0.006(2) 0.008(2) C2D 0.048(3) 0.042(3) 0.035(3) -0.007(2) 0.005(2) 0.001(2) C3D 0.059(3) 0.049(3) 0.038(3) -0.011(3) -0.006(2) 0.009(3) C4D 0.042(3) 0.057(3) 0.042(3) -0.008(3) -0.007(2) 0.001(3) C5D 0.034(2) 0.048(3) 0.043(3) -0.005(2) 0.007(2) -0.002(2) C6D 0.051(3) 0.048(3) 0.032(3) 0.001(2) 0.016(2) 0.007(2) C10D 0.087(5) 0.052(4) 0.091(6) 0.013(4) 0.017(5) 0.023(4) C11D 0.093(6) 0.053(5) 0.147(10) -0.045(6) -0.015(6) 0.016(5) C12D 0.127(7) 0.103(7) 0.057(5) -0.019(4) 0.029(5) 0.060(6) C13D 0.054(4) 0.081(5) 0.076(5) -0.011(4) 0.007(3) 0.022(4) C14D 0.065(4) 0.083(5) 0.054(4) -0.005(4) -0.006(3) 0.029(4) C21D 0.049(3) 0.046(3) 0.045(3) -0.008(2) 0.022(2) -0.001(3) C22D 0.074(4) 0.046(3) 0.037(3) -0.007(2) 0.022(3) -0.001(3) F22D 0.084(2) 0.066(2) 0.0437(19) 0.0047(17) 0.0118(18) 0.002(2) C23D 0.095(5) 0.042(3) 0.065(4) 0.000(3) 0.054(4) 0.002(3) F23D 0.138(4) 0.048(2) 0.072(3) 0.0023(18) 0.063(3) -0.002(2) C24D 0.080(5) 0.044(4) 0.088(5) -0.016(3) 0.057(4) -0.018(3) F24D 0.114(4) 0.072(3) 0.127(4) -0.023(3) 0.077(3) -0.043(3) C25D 0.049(3) 0.059(4) 0.083(5) -0.018(4) 0.024(3) -0.009(3) F25D 0.060(2) 0.084(3) 0.108(4) -0.020(3) 0.014(2) -0.020(2) C26D 0.055(3) 0.049(3) 0.049(3) -0.004(3) 0.017(3) 0.001(3) F26D 0.064(2) 0.068(2) 0.062(2) 0.0077(18) 0.0011(18) -0.0045(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 Li1A O1B 1.922(9) . ? Li1A O1A 1.941(9) . ? Li1A O1D 2.036(9) . ? Li1A N1A 2.047(9) . ? Li1A Li1D 2.615(12) . ? Li1A Li1B 2.633(11) . ? Li1A Li1C 2.725(12) . ? Li1B O1A 1.905(9) . ? Li1B O1B 1.952(8) . ? Li1B O1C 2.000(9) . ? Li1B N1B 2.030(9) . ? Li1B Li1C 2.642(12) . ? Li1B Li1D 2.711(11) . ? Li1B C1C 2.773(9) . ? Li1C O1D 1.927(9) . ? Li1C O1C 1.933(8) . ? Li1C O1B 1.997(9) . ? Li1C N1C 2.052(10) . ? Li1C Li1D 2.634(12) . ? Li1D O1C 1.934(9) . ? Li1D O1D 1.947(9) . ? Li1D O1A 2.006(9) . ? Li1D N1D 2.080(9) . ? Li1D C1A 2.780(10) . ? Fe1A C3A 2.009(5) . ? Fe1A C12A 2.022(7) . ? Fe1A C11A 2.026(6) . ? Fe1A C10A 2.034(7) . ? Fe1A C13A 2.036(7) . ? Fe1A C4A 2.037(5) . ? Fe1A C14A 2.038(7) . ? Fe1A C2A 2.062(5) . ? Fe1A C5A 2.068(5) . ? Fe1A C1A 2.134(5) . ? O1A C1A 1.316(6) . ? N1A C6A 1.314(6) . ? N1A C21A 1.400(6) . ? C1A C5A 1.434(7) . ? C1A C2A 1.445(7) . ? C2A C6A 1.420(7) . ? C2A C3A 1.446(8) . ? C3A C4A 1.406(8) . ? C4A C5A 1.446(7) . ? C10A C14A 1.399(11) . ? C10A C11A 1.423(12) . ? C11A C12A 1.407(12) . ? C12A C13A 1.356(12) . ? C13A C14A 1.385(11) . ? C21A C26A 1.382(7) . ? C21A C22A 1.383(7) . ? C22A F22A 1.355(6) . ? C22A C23A 1.375(8) . ? C23A F23A 1.332(7) . ? C23A C24A 1.390(8) . ? C24A F24A 1.335(7) . ? C24A C25A 1.366(9) . ? C25A F25A 1.365(6) . ? C25A C26A 1.383(8) . ? C26A F26A 1.335(7) . ? Fe1B C3B 2.012(7) . ? Fe1B C12B 2.015(7) . ? Fe1B C11B 2.016(7) . ? Fe1B C4B 2.023(6) . ? Fe1B C13B 2.040(7) . ? Fe1B C2B 2.041(5) . ? Fe1B C14B 2.042(6) . ? Fe1B C10B 2.042(8) . ? Fe1B C5B 2.050(5) . ? Fe1B C1B 2.110(5) . ? O1B C1B 1.327(6) . ? N1B C6B 1.285(7) . ? N1B C21B 1.408(7) . ? C1B C5B 1.427(7) . ? C1B C2B 1.442(7) . ? C2B C3B 1.434(7) . ? C2B C6B 1.436(8) . ? C3B C4B 1.398(9) . ? C4B C5B 1.394(9) . ? C10B C11B 1.358(12) . ? C10B C14B 1.390(13) . ? C11B C12B 1.378(12) . ? C12B C13B 1.427(11) . ? C13B C14B 1.386(12) . ? C21B C26B 1.380(8) . ? C21B C22B 1.385(9) . ? C22B F22B 1.332(8) . ? C22B C23B 1.362(9) . ? C23B F23B 1.358(9) . ? C23B C24B 1.364(11) . ? C24B F24B 1.336(7) . ? C24B C25B 1.373(10) . ? C25B F25B 1.329(7) . ? C25B C26B 1.382(8) . ? C26B F26B 1.353(7) . ? Fe1C C3C 2.033(6) . ? Fe1C C12C 2.038(6) . ? Fe1C C11C 2.038(6) . ? Fe1C C14C 2.043(6) . ? Fe1C C10C 2.044(6) . ? Fe1C C4C 2.045(5) . ? Fe1C C13C 2.048(7) . ? Fe1C C5C 2.049(6) . ? Fe1C C2C 2.052(5) . ? Fe1C C1C 2.106(5) . ? O1C C1C 1.335(6) . ? N1C C6C 1.303(6) . ? N1C C21C 1.407(7) . ? C1C C2C 1.424(7) . ? C1C C5C 1.424(7) . ? C2C C6C 1.422(8) . ? C2C C3C 1.456(7) . ? C3C C4C 1.392(9) . ? C4C C5C 1.441(8) . ? C10C C14C 1.367(11) . ? C10C C11C 1.429(10) . ? C11C C12C 1.402(11) . ? C12C C13C 1.407(10) . ? C13C C14C 1.411(11) . ? C21C C26C 1.380(8) . ? C21C C22C 1.395(8) . ? C22C F22C 1.346(8) . ? C22C C23C 1.397(10) . ? C23C F23C 1.349(8) . ? C23C C24C 1.367(11) . ? C24C F24C 1.325(8) . ? C24C C25C 1.366(11) . ? C25C F25C 1.348(8) . ? C25C C26C 1.349(9) . ? C26C F26C 1.357(7) . ? Fe1D C10D 2.017(7) . ? Fe1D C3D 2.021(6) . ? Fe1D C12D 2.031(7) . ? Fe1D C4D 2.036(5) . ? Fe1D C13D 2.044(7) . ? Fe1D C2D 2.047(6) . ? Fe1D C14D 2.048(7) . ? Fe1D C11D 2.059(7) . ? Fe1D C5D 2.068(5) . ? Fe1D C1D 2.120(5) . ? O1D C1D 1.302(6) . ? N1D C6D 1.288(7) . ? N1D C21D 1.400(7) . ? C1D C5D 1.431(7) . ? C1D C2D 1.462(7) . ? C2D C6D 1.423(8) . ? C2D C3D 1.453(7) . ? C3D C4D 1.400(9) . ? C4D C5D 1.438(8) . ? C10D C14D 1.390(11) . ? C10D C11D 1.392(14) . ? C11D C12D 1.386(14) . ? C12D C13D 1.397(11) . ? C13D C14D 1.390(11) . ? C21D C26D 1.397(8) . ? C21D C22D 1.401(8) . ? C22D F22D 1.335(7) . ? C22D C23D 1.399(9) . ? C23D F23D 1.349(8) . ? C23D C24D 1.379(11) . ? C24D F24D 1.329(7) . ? C24D C25D 1.368(11) . ? C25D F25D 1.335(8) . ? C25D C26D 1.384(9) . ? C26D F26D 1.341(7) . ? 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 O1B Li1A O1A 93.7(4) . . ? O1B Li1A O1D 91.3(4) . . ? O1A Li1A O1D 97.1(4) . . ? O1B Li1A N1A 158.7(5) . . ? O1A Li1A N1A 96.4(4) . . ? O1D Li1A N1A 105.9(4) . . ? O1B Li1A Li1D 94.5(4) . . ? O1A Li1A Li1D 49.6(3) . . ? O1D Li1A Li1D 47.5(3) . . ? N1A Li1A Li1D 106.3(4) . . ? O1B Li1A Li1B 47.7(3) . . ? O1A Li1A Li1B 46.2(3) . . ? O1D Li1A Li1B 92.9(4) . . ? N1A Li1A Li1B 140.7(5) . . ? Li1D Li1A Li1B 62.2(3) . . ? O1B Li1A Li1C 47.1(3) . . ? O1A Li1A Li1C 91.5(4) . . ? O1D Li1A Li1C 44.9(3) . . ? N1A Li1A Li1C 150.6(5) . . ? Li1D Li1A Li1C 59.1(3) . . ? Li1B Li1A Li1C 59.1(3) . . ? O1A Li1B O1B 93.9(4) . . ? O1A Li1B O1C 92.5(4) . . ? O1B Li1B O1C 95.5(4) . . ? O1A Li1B N1B 152.1(5) . . ? O1B Li1B N1B 98.7(4) . . ? O1C Li1B N1B 110.8(4) . . ? O1A Li1B Li1A 47.4(3) . . ? O1B Li1B Li1A 46.7(3) . . ? O1C Li1B Li1A 92.5(4) . . ? N1B Li1B Li1A 141.1(4) . . ? O1A Li1B Li1C 95.0(4) . . ? O1B Li1B Li1C 48.7(3) . . ? O1C Li1B Li1C 46.7(3) . . ? N1B Li1B Li1C 112.1(4) . . ? Li1A Li1B Li1C 62.2(3) . . ? O1A Li1B Li1D 47.7(3) . . ? O1B Li1B Li1D 90.9(4) . . ? O1C Li1B Li1D 45.4(3) . . ? N1B Li1B Li1D 155.5(4) . . ? Li1A Li1B Li1D 58.6(3) . . ? Li1C Li1B Li1D 58.9(3) . . ? O1A Li1B C1C 113.9(4) . . ? O1B Li1B C1C 108.5(4) . . ? O1C Li1B C1C 26.72(17) . . ? N1B Li1B C1C 85.5(3) . . ? Li1A Li1B C1C 118.6(4) . . ? Li1C Li1B C1C 63.7(3) . . ? Li1D Li1B C1C 70.0(3) . . ? O1D Li1C O1C 94.3(4) . . ? O1D Li1C O1B 92.4(4) . . ? O1C Li1C O1B 96.2(4) . . ? O1D Li1C N1C 156.1(5) . . ? O1C Li1C N1C 97.8(4) . . ? O1B Li1C N1C 106.7(4) . . ? O1D Li1C Li1D 47.5(3) . . ? O1C Li1C Li1D 47.1(3) . . ? O1B Li1C Li1D 92.2(4) . . ? N1C Li1C Li1D 142.5(4) . . ? O1D Li1C Li1B 95.2(4) . . ? O1C Li1C Li1B 48.9(3) . . ? O1B Li1C Li1B 47.3(3) . . ? N1C Li1C Li1B 108.3(4) . . ? Li1D Li1C Li1B 61.8(3) . . ? O1D Li1C Li1A 48.2(3) . . ? O1C Li1C Li1A 91.2(4) . . ? O1B Li1C Li1A 44.8(3) . . ? N1C Li1C Li1A 151.1(5) . . ? Li1D Li1C Li1A 58.4(3) . . ? Li1B Li1C Li1A 58.7(3) . . ? O1C Li1D O1D 93.7(4) . . ? O1C Li1D O1A 91.5(4) . . ? O1D Li1D O1A 97.9(4) . . ? O1C Li1D N1D 158.4(5) . . ? O1D Li1D N1D 96.0(4) . . ? O1A Li1D N1D 106.2(4) . . ? O1C Li1D Li1A 94.6(4) . . ? O1D Li1D Li1A 50.4(3) . . ? O1A Li1D Li1A 47.4(3) . . ? N1D Li1D Li1A 106.4(4) . . ? O1C Li1D Li1C 47.1(3) . . ? O1D Li1D Li1C 46.9(3) . . ? O1A Li1D Li1C 92.8(4) . . ? N1D Li1D Li1C 140.9(5) . . ? Li1A Li1D Li1C 62.6(3) . . ? O1C Li1D Li1B 47.4(3) . . ? O1D Li1D Li1B 92.5(4) . . ? O1A Li1D Li1B 44.6(3) . . ? N1D Li1D Li1B 150.6(5) . . ? Li1A Li1D Li1B 59.2(3) . . ? Li1C Li1D Li1B 59.2(3) . . ? O1C Li1D C1A 111.8(4) . . ? O1D Li1D C1A 111.3(4) . . ? O1A Li1D C1A 26.05(18) . . ? N1D Li1D C1A 82.4(3) . . ? Li1A Li1D C1A 64.3(3) . . ? Li1C Li1D C1A 118.4(4) . . ? Li1B Li1D C1A 68.3(3) . . ? C3A Fe1A C12A 165.0(3) . . ? C3A Fe1A C11A 127.1(4) . . ? C12A Fe1A C11A 40.7(4) . . ? C3A Fe1A C10A 108.6(3) . . ? C12A Fe1A C10A 67.9(3) . . ? C11A Fe1A C10A 41.0(3) . . ? C3A Fe1A C13A 154.7(3) . . ? C12A Fe1A C13A 39.0(3) . . ? C11A Fe1A C13A 67.4(4) . . ? C10A Fe1A C13A 67.3(4) . . ? C3A Fe1A C4A 40.7(2) . . ? C12A Fe1A C4A 153.8(3) . . ? C11A Fe1A C4A 161.5(4) . . ? C10A Fe1A C4A 122.7(3) . . ? C13A Fe1A C4A 118.7(3) . . ? C3A Fe1A C14A 120.9(3) . . ? C12A Fe1A C14A 66.6(3) . . ? C11A Fe1A C14A 67.9(3) . . ? C10A Fe1A C14A 40.2(3) . . ? C13A Fe1A C14A 39.7(3) . . ? C4A Fe1A C14A 104.9(3) . . ? C3A Fe1A C2A 41.6(2) . . ? C12A Fe1A C2A 127.5(3) . . ? C11A Fe1A C2A 111.6(3) . . ? C10A Fe1A C2A 125.5(3) . . ? C13A Fe1A C2A 160.8(3) . . ? C4A Fe1A C2A 68.8(2) . . ? C14A Fe1A C2A 159.2(3) . . ? C3A Fe1A C5A 68.9(2) . . ? C12A Fe1A C5A 120.1(3) . . ? C11A Fe1A C5A 157.1(4) . . ? C10A Fe1A C5A 158.1(3) . . ? C13A Fe1A C5A 105.1(3) . . ? C4A Fe1A C5A 41.2(2) . . ? C14A Fe1A C5A 121.0(3) . . ? C2A Fe1A C5A 68.0(2) . . ? C3A Fe1A C1A 68.7(2) . . ? C12A Fe1A C1A 109.6(3) . . ? C11A Fe1A C1A 124.8(3) . . ? C10A Fe1A C1A 161.3(3) . . ? C13A Fe1A C1A 123.3(3) . . ? C4A Fe1A C1A 68.2(2) . . ? C14A Fe1A C1A 157.5(3) . . ? C2A Fe1A C1A 40.24(19) . . ? C5A Fe1A C1A 39.8(2) . . ? C1A O1A Li1B 145.5(4) . . ? C1A O1A Li1A 122.7(4) . . ? Li1B O1A Li1A 86.4(4) . . ? C1A O1A Li1D 111.9(4) . . ? Li1B O1A Li1D 87.7(4) . . ? Li1A O1A Li1D 83.0(4) . . ? C6A N1A C21A 119.6(4) . . ? C6A N1A Li1A 123.0(4) . . ? C21A N1A Li1A 117.3(4) . . ? O1A C1A C5A 127.0(5) . . ? O1A C1A C2A 126.2(4) . . ? C5A C1A C2A 106.8(4) . . ? O1A C1A Fe1A 130.9(4) . . ? C5A C1A Fe1A 67.6(3) . . ? C2A C1A Fe1A 67.2(3) . . ? C5A C1A Li1D 115.5(4) . . ? C2A C1A Li1D 116.4(4) . . ? Fe1A C1A Li1D 172.9(3) . . ? C6A C2A C1A 128.0(5) . . ? C6A C2A C3A 124.0(5) . . ? C1A C2A C3A 108.0(4) . . ? C6A C2A Fe1A 126.0(4) . . ? C1A C2A Fe1A 72.6(3) . . ? C3A C2A Fe1A 67.2(3) . . ? C4A C3A C2A 108.5(5) . . ? C4A C3A Fe1A 70.7(3) . . ? C2A C3A Fe1A 71.2(3) . . ? C3A C4A C5A 107.9(5) . . ? C3A C4A Fe1A 68.6(3) . . ? C5A C4A Fe1A 70.6(3) . . ? C1A C5A C4A 108.7(5) . . ? C1A C5A Fe1A 72.6(3) . . ? C4A C5A Fe1A 68.2(3) . . ? N1A C6A C2A 123.3(5) . . ? C14A C10A C11A 107.2(8) . . ? C14A C10A Fe1A 70.1(4) . . ? C11A C10A Fe1A 69.2(4) . . ? C12A C11A C10A 106.3(7) . . ? C12A C11A Fe1A 69.5(4) . . ? C10A C11A Fe1A 69.8(4) . . ? C13A C12A C11A 109.3(7) . . ? C13A C12A Fe1A 71.0(4) . . ? C11A C12A Fe1A 69.8(4) . . ? C12A C13A C14A 108.9(8) . . ? C12A C13A Fe1A 69.9(4) . . ? C14A C13A Fe1A 70.2(4) . . ? C13A C14A C10A 108.3(8) . . ? C13A C14A Fe1A 70.0(4) . . ? C10A C14A Fe1A 69.8(4) . . ? C26A C21A C22A 116.5(5) . . ? C26A C21A N1A 125.6(5) . . ? C22A C21A N1A 117.4(5) . . ? F22A C22A C23A 117.9(5) . . ? F22A C22A C21A 119.1(5) . . ? C23A C22A C21A 123.0(5) . . ? F23A C23A C22A 120.9(5) . . ? F23A C23A C24A 119.9(5) . . ? C22A C23A C24A 119.2(5) . . ? F24A C24A C25A 120.9(5) . . ? F24A C24A C23A 120.4(5) . . ? C25A C24A C23A 118.7(5) . . ? F25A C25A C24A 119.9(5) . . ? F25A C25A C26A 118.8(6) . . ? C24A C25A C26A 121.3(5) . . ? F26A C26A C21A 120.8(5) . . ? F26A C26A C25A 117.8(5) . . ? C21A C26A C25A 121.2(5) . . ? C3B Fe1B C12B 127.4(4) . . ? C3B Fe1B C11B 164.0(3) . . ? C12B Fe1B C11B 40.0(3) . . ? C3B Fe1B C4B 40.6(3) . . ? C12B Fe1B C4B 165.3(3) . . ? C11B Fe1B C4B 153.7(3) . . ? C3B Fe1B C13B 111.2(3) . . ? C12B Fe1B C13B 41.2(3) . . ? C11B Fe1B C13B 66.3(4) . . ? C4B Fe1B C13B 128.0(3) . . ? C3B Fe1B C2B 41.4(2) . . ? C12B Fe1B C2B 108.0(3) . . ? C11B Fe1B C2B 125.6(3) . . ? C4B Fe1B C2B 68.4(2) . . ? C13B Fe1B C2B 123.9(3) . . ? C3B Fe1B C14B 123.6(3) . . ? C12B Fe1B C14B 68.1(3) . . ? C11B Fe1B C14B 65.4(3) . . ? C4B Fe1B C14B 109.9(3) . . ? C13B Fe1B C14B 39.7(3) . . ? C2B Fe1B C14B 159.2(3) . . ? C3B Fe1B C10B 156.2(3) . . ? C12B Fe1B C10B 68.3(4) . . ? C11B Fe1B C10B 39.1(3) . . ? C4B Fe1B C10B 120.2(3) . . ? C13B Fe1B C10B 67.3(4) . . ? C2B Fe1B C10B 159.7(3) . . ? C14B Fe1B C10B 39.8(4) . . ? C3B Fe1B C5B 68.2(3) . . ? C12B Fe1B C5B 153.4(3) . . ? C11B Fe1B C5B 119.4(3) . . ? C4B Fe1B C5B 40.0(2) . . ? C13B Fe1B C5B 162.4(3) . . ? C2B Fe1B C5B 68.1(2) . . ? C14B Fe1B C5B 124.8(3) . . ? C10B Fe1B C5B 105.8(3) . . ? C3B Fe1B C1B 68.6(2) . . ? C12B Fe1B C1B 119.7(3) . . ? C11B Fe1B C1B 107.3(3) . . ? C4B Fe1B C1B 67.6(2) . . ? C13B Fe1B C1B 157.4(3) . . ? C2B Fe1B C1B 40.6(2) . . ? C14B Fe1B C1B 159.6(3) . . ? C10B Fe1B C1B 122.4(3) . . ? C5B Fe1B C1B 40.10(19) . . ? C1B O1B Li1A 144.7(4) . . ? C1B O1B Li1B 120.3(4) . . ? Li1A O1B Li1B 85.6(4) . . ? C1B O1B Li1C 116.2(4) . . ? Li1A O1B Li1C 88.1(4) . . ? Li1B O1B Li1C 84.0(4) . . ? C6B N1B C21B 119.1(4) . . ? C6B N1B Li1B 121.8(4) . . ? C21B N1B Li1B 119.0(4) . . ? O1B C1B C5B 127.6(5) . . ? O1B C1B C2B 126.4(4) . . ? C5B C1B C2B 106.0(4) . . ? O1B C1B Fe1B 130.3(4) . . ? C5B C1B Fe1B 67.7(3) . . ? C2B C1B Fe1B 67.1(3) . . ? C3B C2B C6B 123.9(5) . . ? C3B C2B C1B 107.9(5) . . ? C6B C2B C1B 128.2(5) . . ? C3B C2B Fe1B 68.2(3) . . ? C6B C2B Fe1B 125.4(5) . . ? C1B C2B Fe1B 72.3(3) . . ? C4B C3B C2B 107.6(5) . . ? C4B C3B Fe1B 70.2(4) . . ? C2B C3B Fe1B 70.4(3) . . ? C5B C4B C3B 109.3(5) . . ? C5B C4B Fe1B 71.0(3) . . ? C3B C4B Fe1B 69.3(4) . . ? C4B C5B C1B 109.2(5) . . ? C4B C5B Fe1B 69.0(3) . . ? C1B C5B Fe1B 72.2(3) . . ? N1B C6B C2B 124.5(5) . . ? C11B C10B C14B 105.8(8) . . ? C11B C10B Fe1B 69.4(5) . . ? C14B C10B Fe1B 70.1(5) . . ? C10B C11B C12B 112.7(8) . . ? C10B C11B Fe1B 71.5(5) . . ? C12B C11B Fe1B 70.0(5) . . ? C11B C12B C13B 104.4(7) . . ? C11B C12B Fe1B 70.1(4) . . ? C13B C12B Fe1B 70.3(4) . . ? C14B C13B C12B 107.7(8) . . ? C14B C13B Fe1B 70.3(4) . . ? C12B C13B Fe1B 68.5(4) . . ? C13B C14B C10B 109.2(7) . . ? C13B C14B Fe1B 70.0(4) . . ? C10B C14B Fe1B 70.1(4) . . ? C26B C21B C22B 115.3(5) . . ? C26B C21B N1B 124.9(5) . . ? C22B C21B N1B 119.4(5) . . ? F22B C22B C23B 119.2(7) . . ? F22B C22B C21B 117.6(6) . . ? C23B C22B C21B 123.1(6) . . ? F23B C23B C22B 120.3(7) . . ? F23B C23B C24B 119.2(6) . . ? C22B C23B C24B 120.5(7) . . ? F24B C24B C23B 121.8(7) . . ? F24B C24B C25B 119.7(6) . . ? C23B C24B C25B 118.5(6) . . ? F25B C25B C24B 119.6(6) . . ? F25B C25B C26B 120.1(6) . . ? C24B C25B C26B 120.3(6) . . ? F26B C26B C21B 120.4(5) . . ? F26B C26B C25B 117.3(5) . . ? C21B C26B C25B 122.2(6) . . ? C3C Fe1C C12C 165.9(3) . . ? C3C Fe1C C11C 130.8(3) . . ? C12C Fe1C C11C 40.2(3) . . ? C3C Fe1C C14C 122.4(3) . . ? C12C Fe1C C14C 67.6(3) . . ? C11C Fe1C C14C 67.7(3) . . ? C3C Fe1C C10C 113.0(3) . . ? C12C Fe1C C10C 67.6(3) . . ? C11C Fe1C C10C 41.0(3) . . ? C14C Fe1C C10C 39.1(3) . . ? C3C Fe1C C4C 39.9(3) . . ? C12C Fe1C C4C 150.4(3) . . ? C11C Fe1C C4C 169.0(3) . . ? C14C Fe1C C4C 110.9(3) . . ? C10C Fe1C C4C 131.2(3) . . ? C3C Fe1C C13C 153.8(3) . . ? C12C Fe1C C13C 40.3(3) . . ? C11C Fe1C C13C 67.8(3) . . ? C14C Fe1C C13C 40.3(3) . . ? C10C Fe1C C13C 66.9(3) . . ? C4C Fe1C C13C 118.8(3) . . ? C3C Fe1C C5C 68.6(3) . . ? C12C Fe1C C5C 114.5(3) . . ? C11C Fe1C C5C 148.6(3) . . ? C14C Fe1C C5C 127.7(3) . . ? C10C Fe1C C5C 166.1(3) . . ? C4C Fe1C C5C 41.2(2) . . ? C13C Fe1C C5C 105.2(3) . . ? C3C Fe1C C2C 41.8(2) . . ? C12C Fe1C C2C 125.1(3) . . ? C11C Fe1C C2C 108.1(3) . . ? C14C Fe1C C2C 156.5(3) . . ? C10C Fe1C C2C 122.6(3) . . ? C4C Fe1C C2C 68.6(2) . . ? C13C Fe1C C2C 161.7(3) . . ? C5C Fe1C C2C 68.4(2) . . ? C3C Fe1C C1C 68.1(2) . . ? C12C Fe1C C1C 104.8(3) . . ? C11C Fe1C C1C 117.0(2) . . ? C14C Fe1C C1C 163.2(3) . . ? C10C Fe1C C1C 153.8(3) . . ? C4C Fe1C C1C 67.71(19) . . ? C13C Fe1C C1C 124.4(3) . . ? C5C Fe1C C1C 40.06(19) . . ? C2C Fe1C C1C 40.0(2) . . ? C1C O1C Li1C 120.9(4) . . ? C1C O1C Li1D 148.0(4) . . ? Li1C O1C Li1D 85.9(4) . . ? C1C O1C Li1B 110.9(4) . . ? Li1C O1C Li1B 84.4(4) . . ? Li1D O1C Li1B 87.1(4) . . ? C6C N1C C21C 117.8(4) . . ? C6C N1C Li1C 122.4(4) . . ? C21C N1C Li1C 119.8(4) . . ? O1C C1C C2C 126.6(4) . . ? O1C C1C C5C 125.2(5) . . ? C2C C1C C5C 108.1(4) . . ? O1C C1C Fe1C 128.3(3) . . ? C2C C1C Fe1C 67.9(3) . . ? C5C C1C Fe1C 67.8(3) . . ? C2C C1C Li1B 117.9(3) . . ? C5C C1C Li1B 114.9(4) . . ? Fe1C C1C Li1B 170.5(3) . . ? C6C C2C C1C 129.3(5) . . ? C6C C2C C3C 123.4(5) . . ? C1C C2C C3C 107.2(5) . . ? C6C C2C Fe1C 124.5(4) . . ? C1C C2C Fe1C 72.0(3) . . ? C3C C2C Fe1C 68.4(3) . . ? C4C C3C C2C 108.2(5) . . ? C4C C3C Fe1C 70.5(3) . . ? C2C C3C Fe1C 69.8(3) . . ? C3C C4C C5C 108.6(5) . . ? C3C C4C Fe1C 69.6(3) . . ? C5C C4C Fe1C 69.5(3) . . ? C1C C5C C4C 107.7(5) . . ? C1C C5C Fe1C 72.1(3) . . ? C4C C5C Fe1C 69.3(3) . . ? N1C C6C C2C 122.8(5) . . ? C14C C10C C11C 108.8(7) . . ? C14C C10C Fe1C 70.4(4) . . ? C11C C10C Fe1C 69.3(4) . . ? C12C C11C C10C 106.7(6) . . ? C12C C11C Fe1C 69.9(4) . . ? C10C C11C Fe1C 69.7(3) . . ? C11C C12C C13C 108.4(7) . . ? C11C C12C Fe1C 69.9(4) . . ? C13C C12C Fe1C 70.2(4) . . ? C12C C13C C14C 107.5(7) . . ? C12C C13C Fe1C 69.5(4) . . ? C14C C13C Fe1C 69.7(4) . . ? C10C C14C C13C 108.7(6) . . ? C10C C14C Fe1C 70.5(4) . . ? C13C C14C Fe1C 70.0(4) . . ? C26C C21C C22C 115.2(6) . . ? C26C C21C N1C 127.6(5) . . ? C22C C21C N1C 117.0(5) . . ? F22C C22C C21C 119.0(6) . . ? F22C C22C C23C 119.8(6) . . ? C21C C22C C23C 121.2(6) . . ? F23C C23C C24C 121.5(7) . . ? F23C C23C C22C 117.8(7) . . ? C24C C23C C22C 120.7(7) . . ? F24C C24C C25C 122.8(7) . . ? F24C C24C C23C 118.8(8) . . ? C25C C24C C23C 118.3(6) . . ? F25C C25C C26C 120.4(7) . . ? F25C C25C C24C 118.7(6) . . ? C26C C25C C24C 120.8(7) . . ? C25C C26C F26C 118.1(6) . . ? C25C C26C C21C 123.8(6) . . ? F26C C26C C21C 117.9(5) . . ? C10D Fe1D C3D 150.3(3) . . ? C10D Fe1D C12D 67.1(4) . . ? C3D Fe1D C12D 111.5(3) . . ? C10D Fe1D C4D 116.1(3) . . ? C3D Fe1D C4D 40.4(2) . . ? C12D Fe1D C4D 130.1(3) . . ? C10D Fe1D C13D 67.2(3) . . ? C3D Fe1D C13D 132.1(3) . . ? C12D Fe1D C13D 40.1(3) . . ? C4D Fe1D C13D 169.0(3) . . ? C10D Fe1D C2D 164.8(3) . . ? C3D Fe1D C2D 41.9(2) . . ? C12D Fe1D C2D 122.1(4) . . ? C4D Fe1D C2D 68.6(2) . . ? C13D Fe1D C2D 111.1(3) . . ? C10D Fe1D C14D 40.0(3) . . ? C3D Fe1D C14D 169.2(3) . . ? C12D Fe1D C14D 66.8(3) . . ? C4D Fe1D C14D 149.1(3) . . ? C13D Fe1D C14D 39.7(3) . . ? C2D Fe1D C14D 129.1(3) . . ? C10D Fe1D C11D 39.9(4) . . ? C3D Fe1D C11D 119.4(4) . . ? C12D Fe1D C11D 39.6(4) . . ? C4D Fe1D C11D 108.4(3) . . ? C13D Fe1D C11D 66.9(4) . . ? C2D Fe1D C11D 154.7(4) . . ? C14D Fe1D C11D 66.7(4) . . ? C10D Fe1D C5D 105.2(3) . . ? C3D Fe1D C5D 68.8(2) . . ? C12D Fe1D C5D 165.8(4) . . ? C4D Fe1D C5D 41.0(2) . . ? C13D Fe1D C5D 149.8(3) . . ? C2D Fe1D C5D 68.2(2) . . ? C14D Fe1D C5D 115.6(3) . . ? C11D Fe1D C5D 127.0(4) . . ? C10D Fe1D C1D 125.3(3) . . ? C3D Fe1D C1D 69.6(2) . . ? C12D Fe1D C1D 154.2(4) . . ? C4D Fe1D C1D 68.4(2) . . ? C13D Fe1D C1D 119.0(3) . . ? C2D Fe1D C1D 41.0(2) . . ? C14D Fe1D C1D 107.0(2) . . ? C11D Fe1D C1D 163.2(4) . . ? C5D Fe1D C1D 39.9(2) . . ? C1D O1D Li1C 144.7(4) . . ? C1D O1D Li1D 122.8(4) . . ? Li1C O1D Li1D 85.7(4) . . ? C1D O1D Li1A 115.1(4) . . ? Li1C O1D Li1A 86.8(4) . . ? Li1D O1D Li1A 82.1(4) . . ? C6D N1D C21D 119.4(5) . . ? C6D N1D Li1D 122.3(4) . . ? C21D N1D Li1D 118.2(4) . . ? O1D C1D C5D 127.7(5) . . ? O1D C1D C2D 126.4(5) . . ? C5D C1D C2D 105.8(4) . . ? O1D C1D Fe1D 131.9(3) . . ? C5D C1D Fe1D 68.1(3) . . ? C2D C1D Fe1D 66.8(3) . . ? C6D C2D C3D 124.5(5) . . ? C6D C2D C1D 127.0(5) . . ? C3D C2D C1D 108.4(5) . . ? C6D C2D Fe1D 125.2(4) . . ? C3D C2D Fe1D 68.1(3) . . ? C1D C2D Fe1D 72.2(3) . . ? C4D C3D C2D 107.5(5) . . ? C4D C3D Fe1D 70.4(3) . . ? C2D C3D Fe1D 70.0(3) . . ? C3D C4D C5D 109.1(5) . . ? C3D C4D Fe1D 69.2(3) . . ? C5D C4D Fe1D 70.7(3) . . ? C1D C5D C4D 109.1(5) . . ? C1D C5D Fe1D 72.0(3) . . ? C4D C5D Fe1D 68.3(3) . . ? N1D C6D C2D 124.8(5) . . ? C14D C10D C11D 108.5(8) . . ? C14D C10D Fe1D 71.2(4) . . ? C11D C10D Fe1D 71.7(5) . . ? C12D C11D C10D 107.3(8) . . ? C12D C11D Fe1D 69.1(4) . . ? C10D C11D Fe1D 68.4(4) . . ? C11D C12D C13D 108.7(8) . . ? C11D C12D Fe1D 71.3(5) . . ? C13D C12D Fe1D 70.4(4) . . ? C14D C13D C12D 107.4(8) . . ? C14D C13D Fe1D 70.3(4) . . ? C12D C13D Fe1D 69.5(4) . . ? C13D C14D C10D 108.0(7) . . ? C13D C14D Fe1D 70.0(4) . . ? C10D C14D Fe1D 68.8(4) . . ? C26D C21D N1D 118.7(5) . . ? C26D C21D C22D 116.1(5) . . ? N1D C21D C22D 124.8(5) . . ? F22D C22D C23D 117.7(6) . . ? F22D C22D C21D 121.4(5) . . ? C23D C22D C21D 121.0(6) . . ? F23D C23D C24D 120.0(6) . . ? F23D C23D C22D 119.1(7) . . ? C24D C23D C22D 120.8(6) . . ? F24D C24D C25D 121.4(8) . . ? F24D C24D C23D 119.4(7) . . ? C25D C24D C23D 119.1(6) . . ? F25D C25D C24D 120.4(6) . . ? F25D C25D C26D 119.4(7) . . ? C24D C25D C26D 120.2(6) . . ? F26D C26D C25D 119.2(6) . . ? F26D C26D C21D 118.1(5) . . ? C25D C26D C21D 122.7(6) . . ? 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 O1B Li1A Li1B O1A -173.7(5) . . . . ? O1D Li1A Li1B O1A 97.1(4) . . . . ? N1A Li1A Li1B O1A -22.5(6) . . . . ? Li1D Li1A Li1B O1A 59.3(3) . . . . ? Li1C Li1A Li1B O1A 128.1(4) . . . . ? O1A Li1A Li1B O1B 173.7(5) . . . . ? O1D Li1A Li1B O1B -89.2(4) . . . . ? N1A Li1A Li1B O1B 151.2(8) . . . . ? Li1D Li1A Li1B O1B -126.9(4) . . . . ? Li1C Li1A Li1B O1B -58.1(3) . . . . ? O1B Li1A Li1B O1C 95.2(4) . . . . ? O1A Li1A Li1B O1C -91.1(4) . . . . ? O1D Li1A Li1B O1C 6.0(4) . . . . ? N1A Li1A Li1B O1C -113.6(7) . . . . ? Li1D Li1A Li1B O1C -31.8(3) . . . . ? Li1C Li1A Li1B O1C 37.0(3) . . . . ? O1B Li1A Li1B N1B -33.2(7) . . . . ? O1A Li1A Li1B N1B 140.5(8) . . . . ? O1D Li1A Li1B N1B -122.4(7) . . . . ? N1A Li1A Li1B N1B 118.0(8) . . . . ? Li1D Li1A Li1B N1B -160.2(8) . . . . ? Li1C Li1A Li1B N1B -91.4(8) . . . . ? O1B Li1A Li1B Li1C 58.1(3) . . . . ? O1A Li1A Li1B Li1C -128.1(4) . . . . ? O1D Li1A Li1B Li1C -31.1(3) . . . . ? N1A Li1A Li1B Li1C -150.6(8) . . . . ? Li1D Li1A Li1B Li1C -68.8(4) . . . . ? O1B Li1A Li1B Li1D 126.9(4) . . . . ? O1A Li1A Li1B Li1D -59.3(3) . . . . ? O1D Li1A Li1B Li1D 37.7(3) . . . . ? N1A Li1A Li1B Li1D -81.8(7) . . . . ? Li1C Li1A Li1B Li1D 68.8(4) . . . . ? O1B Li1A Li1B C1C 89.0(4) . . . . ? O1A Li1A Li1B C1C -97.3(4) . . . . ? O1D Li1A Li1B C1C -0.2(5) . . . . ? N1A Li1A Li1B C1C -119.7(7) . . . . ? Li1D Li1A Li1B C1C -37.9(4) . . . . ? Li1C Li1A Li1B C1C 30.9(4) . . . . ? O1A Li1B Li1C O1D -2.4(4) . . . . ? O1B Li1B Li1C O1D 88.5(4) . . . . ? O1C Li1B Li1C O1D -91.2(4) . . . . ? N1B Li1B Li1C O1D 170.5(4) . . . . ? Li1A Li1B Li1C O1D 33.1(3) . . . . ? Li1D Li1B Li1C O1D -35.1(3) . . . . ? C1C Li1B Li1C O1D -116.7(4) . . . . ? O1A Li1B Li1C O1C 88.8(4) . . . . ? O1B Li1B Li1C O1C 179.7(5) . . . . ? N1B Li1B Li1C O1C -98.3(4) . . . . ? Li1A Li1B Li1C O1C 124.3(4) . . . . ? Li1D Li1B Li1C O1C 56.1(3) . . . . ? C1C Li1B Li1C O1C -25.5(2) . . . . ? O1A Li1B Li1C O1B -90.8(4) . . . . ? O1C Li1B Li1C O1B -179.7(5) . . . . ? N1B Li1B Li1C O1B 82.0(4) . . . . ? Li1A Li1B Li1C O1B -55.3(3) . . . . ? Li1D Li1B Li1C O1B -123.6(4) . . . . ? C1C Li1B Li1C O1B 154.9(4) . . . . ? O1A Li1B Li1C N1C 173.1(4) . . . . ? O1B Li1B Li1C N1C -96.0(4) . . . . ? O1C Li1B Li1C N1C 84.3(4) . . . . ? N1B Li1B Li1C N1C -14.0(5) . . . . ? Li1A Li1B Li1C N1C -151.4(5) . . . . ? Li1D Li1B Li1C N1C 140.4(5) . . . . ? C1C Li1B Li1C N1C 58.8(3) . . . . ? O1A Li1B Li1C Li1D 32.7(3) . . . . ? O1B Li1B Li1C Li1D 123.6(4) . . . . ? O1C Li1B Li1C Li1D -56.1(3) . . . . ? N1B Li1B Li1C Li1D -154.4(5) . . . . ? Li1A Li1B Li1C Li1D 68.3(4) . . . . ? C1C Li1B Li1C Li1D -81.6(3) . . . . ? O1A Li1B Li1C Li1A -35.5(3) . . . . ? O1B Li1B Li1C Li1A 55.3(3) . . . . ? O1C Li1B Li1C Li1A -124.3(4) . . . . ? N1B Li1B Li1C Li1A 137.4(5) . . . . ? Li1D Li1B Li1C Li1A -68.3(4) . . . . ? C1C Li1B Li1C Li1A -149.8(4) . . . . ? O1B Li1A Li1C O1D 167.8(5) . . . . ? O1A Li1A Li1C O1D -98.5(4) . . . . ? N1A Li1A Li1C O1D 7.5(8) . . . . ? Li1D Li1A Li1C O1D -59.1(3) . . . . ? Li1B Li1A Li1C O1D -133.1(4) . . . . ? O1B Li1A Li1C O1C -97.5(4) . . . . ? O1A Li1A Li1C O1C -3.9(4) . . . . ? O1D Li1A Li1C O1C 94.7(4) . . . . ? N1A Li1A Li1C O1C 102.2(9) . . . . ? Li1D Li1A Li1C O1C 35.6(3) . . . . ? Li1B Li1A Li1C O1C -38.5(3) . . . . ? O1A Li1A Li1C O1B 93.7(4) . . . . ? O1D Li1A Li1C O1B -167.8(5) . . . . ? N1A Li1A Li1C O1B -160.3(10) . . . . ? Li1D Li1A Li1C O1B 133.1(4) . . . . ? Li1B Li1A Li1C O1B 59.0(3) . . . . ? O1B Li1A Li1C N1C 11.2(8) . . . . ? O1A Li1A Li1C N1C 104.8(9) . . . . ? O1D Li1A Li1C N1C -156.7(10) . . . . ? N1A Li1A Li1C N1C -149.1(8) . . . . ? Li1D Li1A Li1C N1C 144.3(9) . . . . ? Li1B Li1A Li1C N1C 70.2(9) . . . . ? O1B Li1A Li1C Li1D -133.1(4) . . . . ? O1A Li1A Li1C Li1D -39.4(3) . . . . ? O1D Li1A Li1C Li1D 59.1(3) . . . . ? N1A Li1A Li1C Li1D 66.6(9) . . . . ? Li1B Li1A Li1C Li1D -74.1(3) . . . . ? O1B Li1A Li1C Li1B -59.0(3) . . . . ? O1A Li1A Li1C Li1B 34.6(3) . . . . ? O1D Li1A Li1C Li1B 133.1(4) . . . . ? N1A Li1A Li1C Li1B 140.7(10) . . . . ? Li1D Li1A Li1C Li1B 74.1(3) . . . . ? O1B Li1A Li1D O1C -3.3(4) . . . . ? O1A Li1A Li1D O1C 87.8(4) . . . . ? O1D Li1A Li1D O1C -90.9(4) . . . . ? N1A Li1A Li1D O1C 172.3(4) . . . . ? Li1B Li1A Li1D O1C 33.1(3) . . . . ? Li1C Li1A Li1D O1C -35.7(3) . . . . ? O1B Li1A Li1D O1D 87.7(4) . . . . ? O1A Li1A Li1D O1D 178.7(5) . . . . ? N1A Li1A Li1D O1D -96.8(4) . . . . ? Li1B Li1A Li1D O1D 124.0(4) . . . . ? Li1C Li1A Li1D O1D 55.2(3) . . . . ? O1B Li1A Li1D O1A -91.0(4) . . . . ? O1D Li1A Li1D O1A -178.7(5) . . . . ? N1A Li1A Li1D O1A 84.5(4) . . . . ? Li1B Li1A Li1D O1A -54.7(3) . . . . ? Li1C Li1A Li1D O1A -123.5(4) . . . . ? O1B Li1A Li1D N1D 171.8(4) . . . . ? O1A Li1A Li1D N1D -97.2(4) . . . . ? O1D Li1A Li1D N1D 84.2(4) . . . . ? N1A Li1A Li1D N1D -12.6(5) . . . . ? Li1B Li1A Li1D N1D -151.8(5) . . . . ? Li1C Li1A Li1D N1D 139.4(5) . . . . ? O1B Li1A Li1D Li1C 32.4(3) . . . . ? O1A Li1A Li1D Li1C 123.5(4) . . . . ? O1D Li1A Li1D Li1C -55.2(3) . . . . ? N1A Li1A Li1D Li1C -152.0(5) . . . . ? Li1B Li1A Li1D Li1C 68.8(3) . . . . ? O1B Li1A Li1D Li1B -36.4(3) . . . . ? O1A Li1A Li1D Li1B 54.7(3) . . . . ? O1D Li1A Li1D Li1B -124.0(4) . . . . ? N1A Li1A Li1D Li1B 139.2(5) . . . . ? Li1C Li1A Li1D Li1B -68.8(3) . . . . ? O1B Li1A Li1D C1A -115.3(4) . . . . ? O1A Li1A Li1D C1A -24.3(2) . . . . ? O1D Li1A Li1D C1A 157.0(4) . . . . ? N1A Li1A Li1D C1A 60.2(4) . . . . ? Li1B Li1A Li1D C1A -78.9(3) . . . . ? Li1C Li1A Li1D C1A -147.7(4) . . . . ? O1D Li1C Li1D O1C -172.4(5) . . . . ? O1B Li1C Li1D O1C 96.4(4) . . . . ? N1C Li1C Li1D O1C -25.0(7) . . . . ? Li1B Li1C Li1D O1C 58.6(3) . . . . ? Li1A Li1C Li1D O1C 127.4(4) . . . . ? O1C Li1C Li1D O1D 172.4(5) . . . . ? O1B Li1C Li1D O1D -91.2(4) . . . . ? N1C Li1C Li1D O1D 147.4(8) . . . . ? Li1B Li1C Li1D O1D -129.0(4) . . . . ? Li1A Li1C Li1D O1D -60.2(3) . . . . ? O1D Li1C Li1D O1A 98.2(4) . . . . ? O1C Li1C Li1D O1A -89.4(4) . . . . ? O1B Li1C Li1D O1A 7.0(4) . . . . ? N1C Li1C Li1D O1A -114.4(7) . . . . ? Li1B Li1C Li1D O1A -30.8(3) . . . . ? Li1A Li1C Li1D O1A 38.0(3) . . . . ? O1D Li1C Li1D N1D -22.0(6) . . . . ? O1C Li1C Li1D N1D 150.4(8) . . . . ? O1B Li1C Li1D N1D -113.3(7) . . . . ? N1C Li1C Li1D N1D 125.4(8) . . . . ? Li1B Li1C Li1D N1D -151.0(8) . . . . ? Li1A Li1C Li1D N1D -82.3(7) . . . . ? O1D Li1C Li1D Li1A 60.2(3) . . . . ? O1C Li1C Li1D Li1A -127.4(4) . . . . ? O1B Li1C Li1D Li1A -31.0(3) . . . . ? N1C Li1C Li1D Li1A -152.4(8) . . . . ? Li1B Li1C Li1D Li1A -68.8(3) . . . . ? O1D Li1C Li1D Li1B 129.0(4) . . . . ? O1C Li1C Li1D Li1B -58.6(3) . . . . ? O1B Li1C Li1D Li1B 37.8(3) . . . . ? N1C Li1C Li1D Li1B -83.6(7) . . . . ? Li1A Li1C Li1D Li1B 68.8(3) . . . . ? O1D Li1C Li1D C1A 93.4(4) . . . . ? O1C Li1C Li1D C1A -94.2(4) . . . . ? O1B Li1C Li1D C1A 2.2(5) . . . . ? N1C Li1C Li1D C1A -119.2(7) . . . . ? Li1B Li1C Li1D C1A -35.6(4) . . . . ? Li1A Li1C Li1D C1A 33.2(4) . . . . ? O1A Li1B Li1D O1C 168.8(5) . . . . ? O1B Li1B Li1D O1C -96.8(4) . . . . ? N1B Li1B Li1D O1C 16.8(10) . . . . ? Li1A Li1B Li1D O1C -132.4(4) . . . . ? Li1C Li1B Li1D O1C -58.0(3) . . . . ? C1C Li1B Li1D O1C 12.6(2) . . . . ? O1A Li1B Li1D O1D -98.6(4) . . . . ? O1B Li1B Li1D O1D -4.2(4) . . . . ? O1C Li1B Li1D O1D 92.6(4) . . . . ? N1B Li1B Li1D O1D 109.4(11) . . . . ? Li1A Li1B Li1D O1D -39.8(3) . . . . ? Li1C Li1B Li1D O1D 34.6(3) . . . . ? C1C Li1B Li1D O1D 105.2(3) . . . . ? O1B Li1B Li1D O1A 94.4(4) . . . . ? O1C Li1B Li1D O1A -168.8(5) . . . . ? N1B Li1B Li1D O1A -152.0(12) . . . . ? Li1A Li1B Li1D O1A 58.9(3) . . . . ? Li1C Li1B Li1D O1A 133.2(4) . . . . ? C1C Li1B Li1D O1A -156.2(4) . . . . ? O1A Li1B Li1D N1D 8.3(8) . . . . ? O1B Li1B Li1D N1D 102.8(9) . . . . ? O1C Li1B Li1D N1D -160.4(10) . . . . ? N1B Li1B Li1D N1D -143.6(10) . . . . ? Li1A Li1B Li1D N1D 67.2(9) . . . . ? Li1C Li1B Li1D N1D 141.6(9) . . . . ? C1C Li1B Li1D N1D -147.8(9) . . . . ? O1A Li1B Li1D Li1A -58.9(3) . . . . ? O1B Li1B Li1D Li1A 35.6(3) . . . . ? O1C Li1B Li1D Li1A 132.4(4) . . . . ? N1B Li1B Li1D Li1A 149.1(12) . . . . ? Li1C Li1B Li1D Li1A 74.4(3) . . . . ? C1C Li1B Li1D Li1A 145.0(4) . . . . ? O1A Li1B Li1D Li1C -133.2(4) . . . . ? O1B Li1B Li1D Li1C -38.8(3) . . . . ? O1C Li1B Li1D Li1C 58.0(3) . . . . ? N1B Li1B Li1D Li1C 74.8(11) . . . . ? Li1A Li1B Li1D Li1C -74.4(3) . . . . ? C1C Li1B Li1D Li1C 70.6(3) . . . . ? O1A Li1B Li1D C1A 13.3(2) . . . . ? O1B Li1B Li1D C1A 107.8(3) . . . . ? O1C Li1B Li1D C1A -155.4(4) . . . . ? N1B Li1B Li1D C1A -138.7(11) . . . . ? Li1A Li1B Li1D C1A 72.2(3) . . . . ? Li1C Li1B Li1D C1A 146.5(3) . . . . ? C1C Li1B Li1D C1A -142.8(3) . . . . ? O1B Li1B O1A C1A 145.3(6) . . . . ? O1C Li1B O1A C1A -119.0(6) . . . . ? N1B Li1B O1A C1A 28.4(14) . . . . ? Li1A Li1B O1A C1A 149.9(7) . . . . ? Li1C Li1B O1A C1A -165.8(6) . . . . ? Li1D Li1B O1A C1A -127.0(7) . . . . ? C1C Li1B O1A C1A -102.5(7) . . . . ? O1B Li1B O1A Li1A -4.6(4) . . . . ? O1C Li1B O1A Li1A 91.1(4) . . . . ? N1B Li1B O1A Li1A -121.5(10) . . . . ? Li1C Li1B O1A Li1A 44.3(4) . . . . ? Li1D Li1B O1A Li1A 83.1(4) . . . . ? C1C Li1B O1A Li1A 107.7(4) . . . . ? O1B Li1B O1A Li1D -87.7(4) . . . . ? O1C Li1B O1A Li1D 8.0(4) . . . . ? N1B Li1B O1A Li1D 155.4(10) . . . . ? Li1A Li1B O1A Li1D -83.1(4) . . . . ? Li1C Li1B O1A Li1D -38.8(4) . . . . ? C1C Li1B O1A Li1D 24.5(4) . . . . ? O1B Li1A O1A C1A -155.6(4) . . . . ? O1D Li1A O1A C1A 112.6(4) . . . . ? N1A Li1A O1A C1A 5.6(6) . . . . ? Li1D Li1A O1A C1A 111.6(5) . . . . ? Li1B Li1A O1A C1A -160.3(5) . . . . ? Li1C Li1A O1A C1A 157.3(4) . . . . ? O1B Li1A O1A Li1B 4.6(4) . . . . ? O1D Li1A O1A Li1B -87.2(4) . . . . ? N1A Li1A O1A Li1B 165.9(4) . . . . ? Li1D Li1A O1A Li1B -88.1(4) . . . . ? Li1C Li1A O1A Li1B -42.4(4) . . . . ? O1B Li1A O1A Li1D 92.8(4) . . . . ? O1D Li1A O1A Li1D 1.0(4) . . . . ? N1A Li1A O1A Li1D -106.0(4) . . . . ? Li1B Li1A O1A Li1D 88.1(4) . . . . ? Li1C Li1A O1A Li1D 45.7(4) . . . . ? O1C Li1D O1A C1A 142.6(4) . . . . ? O1D Li1D O1A C1A -123.5(4) . . . . ? N1D Li1D O1A C1A -24.9(5) . . . . ? Li1A Li1D O1A C1A -122.5(4) . . . . ? Li1C Li1D O1A C1A -170.3(4) . . . . ? Li1B Li1D O1A C1A 150.8(4) . . . . ? O1C Li1D O1A Li1B -8.3(4) . . . . ? O1D Li1D O1A Li1B 85.6(4) . . . . ? N1D Li1D O1A Li1B -175.7(4) . . . . ? Li1A Li1D O1A Li1B 86.6(4) . . . . ? Li1C Li1D O1A Li1B 38.8(4) . . . . ? C1A Li1D O1A Li1B -150.8(4) . . . . ? O1C Li1D O1A Li1A -94.9(4) . . . . ? O1D Li1D O1A Li1A -1.0(4) . . . . ? N1D Li1D O1A Li1A 97.6(4) . . . . ? Li1C Li1D O1A Li1A -47.8(4) . . . . ? Li1B Li1D O1A Li1A -86.6(4) . . . . ? C1A Li1D O1A Li1A 122.5(4) . . . . ? O1B Li1A N1A C6A 112.7(14) . . . . ? O1A Li1A N1A C6A -5.3(6) . . . . ? O1D Li1A N1A C6A -104.5(5) . . . . ? Li1D Li1A N1A C6A -55.0(6) . . . . ? Li1B Li1A N1A C6A 10.9(9) . . . . ? Li1C Li1A N1A C6A -110.1(9) . . . . ? O1B Li1A N1A C21A -70.9(15) . . . . ? O1A Li1A N1A C21A 171.1(4) . . . . ? O1D Li1A N1A C21A 71.8(5) . . . . ? Li1D Li1A N1A C21A 121.4(4) . . . . ? Li1B Li1A N1A C21A -172.8(6) . . . . ? Li1C Li1A N1A C21A 66.3(10) . . . . ? Li1B O1A C1A C5A 32.5(10) . . . . ? Li1A O1A C1A C5A 176.0(5) . . . . ? Li1D O1A C1A C5A -88.2(6) . . . . ? Li1B O1A C1A C2A -148.7(6) . . . . ? Li1A O1A C1A C2A -5.2(7) . . . . ? Li1D O1A C1A C2A 90.6(6) . . . . ? Li1B O1A C1A Fe1A -58.8(8) . . . . ? Li1A O1A C1A Fe1A 84.7(6) . . . . ? Li1D O1A C1A Fe1A -179.4(4) . . . . ? Li1B O1A C1A Li1D 120.7(8) . . . . ? Li1A O1A C1A Li1D -95.8(5) . . . . ? C3A Fe1A C1A O1A -157.5(5) . . . . ? C12A Fe1A C1A O1A 6.5(6) . . . . ? C11A Fe1A C1A O1A -36.3(6) . . . . ? C10A Fe1A C1A O1A -72.2(10) . . . . ? C13A Fe1A C1A O1A 47.7(6) . . . . ? C4A Fe1A C1A O1A 158.6(5) . . . . ? C14A Fe1A C1A O1A 82.7(9) . . . . ? C2A Fe1A C1A O1A -118.9(6) . . . . ? C5A Fe1A C1A O1A 120.3(6) . . . . ? C3A Fe1A C1A C5A 82.2(3) . . . . ? C12A Fe1A C1A C5A -113.8(4) . . . . ? C11A Fe1A C1A C5A -156.7(5) . . . . ? C10A Fe1A C1A C5A 167.5(8) . . . . ? C13A Fe1A C1A C5A -72.6(4) . . . . ? C4A Fe1A C1A C5A 38.3(3) . . . . ? C14A Fe1A C1A C5A -37.7(8) . . . . ? C2A Fe1A C1A C5A 120.8(4) . . . . ? C3A Fe1A C1A C2A -38.6(3) . . . . ? C12A Fe1A C1A C2A 125.5(4) . . . . ? C11A Fe1A C1A C2A 82.6(5) . . . . ? C10A Fe1A C1A C2A 46.7(9) . . . . ? C13A Fe1A C1A C2A 166.6(4) . . . . ? C4A Fe1A C1A C2A -82.5(3) . . . . ? C14A Fe1A C1A C2A -158.4(7) . . . . ? C5A Fe1A C1A C2A -120.8(4) . . . . ? O1C Li1D C1A O1A -40.9(4) . . . . ? O1D Li1D C1A O1A 62.4(4) . . . . ? N1D Li1D C1A O1A 155.9(5) . . . . ? Li1A Li1D C1A O1A 43.6(4) . . . . ? Li1C Li1D C1A O1A 11.0(4) . . . . ? Li1B Li1D C1A O1A -21.6(3) . . . . ? O1C Li1D C1A C5A 77.0(5) . . . . ? O1D Li1D C1A C5A -179.7(4) . . . . ? O1A Li1D C1A C5A 117.9(6) . . . . ? N1D Li1D C1A C5A -86.2(4) . . . . ? Li1A Li1D C1A C5A 161.5(5) . . . . ? Li1C Li1D C1A C5A 128.9(5) . . . . ? Li1B Li1D C1A C5A 96.3(4) . . . . ? O1C Li1D C1A C2A -156.6(4) . . . . ? O1D Li1D C1A C2A -53.3(6) . . . . ? O1A Li1D C1A C2A -115.7(5) . . . . ? N1D Li1D C1A C2A 40.2(5) . . . . ? Li1A Li1D C1A C2A -72.1(4) . . . . ? Li1C Li1D C1A C2A -104.7(5) . . . . ? Li1B Li1D C1A C2A -137.3(4) . . . . ? O1A C1A C2A C6A 2.5(9) . . . . ? C5A C1A C2A C6A -178.5(5) . . . . ? Fe1A C1A C2A C6A -122.4(5) . . . . ? Li1D C1A C2A C6A 50.9(7) . . . . ? O1A C1A C2A C3A -177.0(5) . . . . ? C5A C1A C2A C3A 2.0(6) . . . . ? Fe1A C1A C2A C3A 58.1(3) . . . . ? Li1D C1A C2A C3A -128.6(4) . . . . ? O1A C1A C2A Fe1A 124.9(5) . . . . ? C5A C1A C2A Fe1A -56.1(4) . . . . ? Li1D C1A C2A Fe1A 173.3(3) . . . . ? C3A Fe1A C2A C6A -116.4(6) . . . . ? C12A Fe1A C2A C6A 49.3(6) . . . . ? C11A Fe1A C2A C6A 5.7(6) . . . . ? C10A Fe1A C2A C6A -38.7(6) . . . . ? C13A Fe1A C2A C6A 88.8(10) . . . . ? C4A Fe1A C2A C6A -154.4(5) . . . . ? C14A Fe1A C2A C6A -78.7(9) . . . . ? C5A Fe1A C2A C6A 161.1(5) . . . . ? C1A Fe1A C2A C6A 124.7(6) . . . . ? C3A Fe1A C2A C1A 118.9(4) . . . . ? C12A Fe1A C2A C1A -75.4(5) . . . . ? C11A Fe1A C2A C1A -118.9(4) . . . . ? C10A Fe1A C2A C1A -163.3(4) . . . . ? C13A Fe1A C2A C1A -35.9(10) . . . . ? C4A Fe1A C2A C1A 80.9(3) . . . . ? C14A Fe1A C2A C1A 156.6(7) . . . . ? C5A Fe1A C2A C1A 36.4(3) . . . . ? C12A Fe1A C2A C3A 165.7(4) . . . . ? C11A Fe1A C2A C3A 122.1(5) . . . . ? C10A Fe1A C2A C3A 77.7(4) . . . . ? C13A Fe1A C2A C3A -154.8(9) . . . . ? C4A Fe1A C2A C3A -38.0(3) . . . . ? C14A Fe1A C2A C3A 37.7(9) . . . . ? C5A Fe1A C2A C3A -82.5(3) . . . . ? C1A Fe1A C2A C3A -118.9(4) . . . . ? C6A C2A C3A C4A -179.8(5) . . . . ? C1A C2A C3A C4A -0.2(6) . . . . ? Fe1A C2A C3A C4A 61.2(4) . . . . ? C6A C2A C3A Fe1A 119.0(5) . . . . ? C1A C2A C3A Fe1A -61.4(4) . . . . ? C12A Fe1A C3A C4A -167.3(10) . . . . ? C11A Fe1A C3A C4A 160.8(4) . . . . ? C10A Fe1A C3A C4A 118.8(4) . . . . ? C13A Fe1A C3A C4A 42.6(8) . . . . ? C14A Fe1A C3A C4A 76.4(4) . . . . ? C2A Fe1A C3A C4A -118.3(4) . . . . ? C5A Fe1A C3A C4A -38.0(3) . . . . ? C1A Fe1A C3A C4A -80.9(3) . . . . ? C12A Fe1A C3A C2A -49.0(12) . . . . ? C11A Fe1A C3A C2A -80.9(4) . . . . ? C10A Fe1A C3A C2A -122.9(4) . . . . ? C13A Fe1A C3A C2A 160.9(6) . . . . ? C4A Fe1A C3A C2A 118.3(4) . . . . ? C14A Fe1A C3A C2A -165.4(4) . . . . ? C5A Fe1A C3A C2A 80.2(3) . . . . ? C1A Fe1A C3A C2A 37.4(3) . . . . ? C2A C3A C4A C5A -1.7(6) . . . . ? Fe1A C3A C4A C5A 59.8(4) . . . . ? C2A C3A C4A Fe1A -61.5(4) . . . . ? C12A Fe1A C4A C3A 172.6(6) . . . . ? C11A Fe1A C4A C3A -55.8(10) . . . . ? C10A Fe1A C4A C3A -80.6(5) . . . . ? C13A Fe1A C4A C3A -160.7(4) . . . . ? C14A Fe1A C4A C3A -120.3(4) . . . . ? C2A Fe1A C4A C3A 38.8(3) . . . . ? C5A Fe1A C4A C3A 119.3(5) . . . . ? C1A Fe1A C4A C3A 82.2(3) . . . . ? C3A Fe1A C4A C5A -119.3(5) . . . . ? C12A Fe1A C4A C5A 53.3(7) . . . . ? C11A Fe1A C4A C5A -175.1(8) . . . . ? C10A Fe1A C4A C5A 160.2(4) . . . . ? C13A Fe1A C4A C5A 80.0(4) . . . . ? C14A Fe1A C4A C5A 120.4(4) . . . . ? C2A Fe1A C4A C5A -80.4(3) . . . . ? C1A Fe1A C4A C5A -37.0(3) . . . . ? O1A C1A C5A C4A 176.0(5) . . . . ? C2A C1A C5A C4A -3.0(6) . . . . ? Fe1A C1A C5A C4A -58.8(4) . . . . ? Li1D C1A C5A C4A 128.1(4) . . . . ? O1A C1A C5A Fe1A -125.2(5) . . . . ? C2A C1A C5A Fe1A 55.8(3) . . . . ? Li1D C1A C5A Fe1A -173.0(3) . . . . ? C3A C4A C5A C1A 3.0(6) . . . . ? Fe1A C4A C5A C1A 61.6(4) . . . . ? C3A C4A C5A Fe1A -58.6(4) . . . . ? C3A Fe1A C5A C1A -81.6(3) . . . . ? C12A Fe1A C5A C1A 84.9(4) . . . . ? C11A Fe1A C5A C1A 56.8(8) . . . . ? C10A Fe1A C5A C1A -169.2(7) . . . . ? C13A Fe1A C5A C1A 124.3(4) . . . . ? C4A Fe1A C5A C1A -119.2(5) . . . . ? C14A Fe1A C5A C1A 164.2(4) . . . . ? C2A Fe1A C5A C1A -36.8(3) . . . . ? C3A Fe1A C5A C4A 37.6(3) . . . . ? C12A Fe1A C5A C4A -155.9(4) . . . . ? C11A Fe1A C5A C4A 176.0(7) . . . . ? C10A Fe1A C5A C4A -50.0(9) . . . . ? C13A Fe1A C5A C4A -116.5(4) . . . . ? C14A Fe1A C5A C4A -76.6(4) . . . . ? C2A Fe1A C5A C4A 82.4(3) . . . . ? C1A Fe1A C5A C4A 119.2(5) . . . . ? C21A N1A C6A C2A -172.2(5) . . . . ? Li1A N1A C6A C2A 4.1(8) . . . . ? C1A C2A C6A N1A -2.0(9) . . . . ? C3A C2A C6A N1A 177.5(5) . . . . ? Fe1A C2A C6A N1A -97.5(6) . . . . ? C3A Fe1A C10A C14A -116.1(5) . . . . ? C12A Fe1A C10A C14A 79.5(5) . . . . ? C11A Fe1A C10A C14A 118.3(8) . . . . ? C13A Fe1A C10A C14A 37.2(5) . . . . ? C4A Fe1A C10A C14A -73.3(6) . . . . ? C2A Fe1A C10A C14A -159.3(4) . . . . ? C5A Fe1A C10A C14A -36.5(10) . . . . ? C1A Fe1A C10A C14A 165.4(7) . . . . ? C3A Fe1A C10A C11A 125.6(5) . . . . ? C12A Fe1A C10A C11A -38.8(5) . . . . ? C13A Fe1A C10A C11A -81.1(6) . . . . ? C4A Fe1A C10A C11A 168.4(5) . . . . ? C14A Fe1A C10A C11A -118.3(8) . . . . ? C2A Fe1A C10A C11A 82.4(6) . . . . ? C5A Fe1A C10A C11A -154.8(7) . . . . ? C1A Fe1A C10A C11A 47.1(11) . . . . ? C14A C10A C11A C12A 0.2(8) . . . . ? Fe1A C10A C11A C12A 60.2(5) . . . . ? C14A C10A C11A Fe1A -60.0(5) . . . . ? C3A Fe1A C11A C12A 167.8(4) . . . . ? C10A Fe1A C11A C12A -117.2(7) . . . . ? C13A Fe1A C11A C12A -36.2(5) . . . . ? C4A Fe1A C11A C12A -149.6(8) . . . . ? C14A Fe1A C11A C12A -79.4(5) . . . . ? C2A Fe1A C11A C12A 123.0(5) . . . . ? C5A Fe1A C11A C12A 38.7(9) . . . . ? C1A Fe1A C11A C12A 79.5(5) . . . . ? C3A Fe1A C11A C10A -75.0(6) . . . . ? C12A Fe1A C11A C10A 117.2(7) . . . . ? C13A Fe1A C11A C10A 80.9(5) . . . . ? C4A Fe1A C11A C10A -32.4(12) . . . . ? C14A Fe1A C11A C10A 37.8(5) . . . . ? C2A Fe1A C11A C10A -119.8(5) . . . . ? C5A Fe1A C11A C10A 155.9(7) . . . . ? C1A Fe1A C11A C10A -163.3(5) . . . . ? C10A C11A C12A C13A -0.1(8) . . . . ? Fe1A C11A C12A C13A 60.3(5) . . . . ? C10A C11A C12A Fe1A -60.4(5) . . . . ? C3A Fe1A C12A C13A -160.2(9) . . . . ? C11A Fe1A C12A C13A -119.9(7) . . . . ? C10A Fe1A C12A C13A -80.8(6) . . . . ? C4A Fe1A C12A C13A 38.8(9) . . . . ? C14A Fe1A C12A C13A -37.1(5) . . . . ? C2A Fe1A C12A C13A 160.6(4) . . . . ? C5A Fe1A C12A C13A 76.4(5) . . . . ? C1A Fe1A C12A C13A 119.0(5) . . . . ? C3A Fe1A C12A C11A -40.3(13) . . . . ? C10A Fe1A C12A C11A 39.1(5) . . . . ? C13A Fe1A C12A C11A 119.9(7) . . . . ? C4A Fe1A C12A C11A 158.7(6) . . . . ? C14A Fe1A C12A C11A 82.8(5) . . . . ? C2A Fe1A C12A C11A -79.5(5) . . . . ? C5A Fe1A C12A C11A -163.7(4) . . . . ? C1A Fe1A C12A C11A -121.0(5) . . . . ? C11A C12A C13A C14A 0.0(9) . . . . ? Fe1A C12A C13A C14A 59.6(5) . . . . ? C11A C12A C13A Fe1A -59.5(5) . . . . ? C3A Fe1A C13A C12A 168.2(6) . . . . ? C11A Fe1A C13A C12A 37.7(5) . . . . ? C10A Fe1A C13A C12A 82.3(6) . . . . ? C4A Fe1A C13A C12A -161.6(5) . . . . ? C14A Fe1A C13A C12A 119.9(8) . . . . ? C2A Fe1A C13A C12A -53.2(11) . . . . ? C5A Fe1A C13A C12A -119.4(5) . . . . ? C1A Fe1A C13A C12A -80.1(6) . . . . ? C3A Fe1A C13A C14A 48.2(10) . . . . ? C12A Fe1A C13A C14A -119.9(8) . . . . ? C11A Fe1A C13A C14A -82.2(6) . . . . ? C10A Fe1A C13A C14A -37.6(5) . . . . ? C4A Fe1A C13A C14A 78.4(6) . . . . ? C2A Fe1A C13A C14A -173.1(7) . . . . ? C5A Fe1A C13A C14A 120.7(5) . . . . ? C1A Fe1A C13A C14A 160.0(4) . . . . ? C12A C13A C14A C10A 0.1(9) . . . . ? Fe1A C13A C14A C10A 59.5(5) . . . . ? C12A C13A C14A Fe1A -59.4(5) . . . . ? C11A C10A C14A C13A -0.2(8) . . . . ? Fe1A C10A C14A C13A -59.7(5) . . . . ? C11A C10A C14A Fe1A 59.5(5) . . . . ? C3A Fe1A C14A C13A -158.2(5) . . . . ? C12A Fe1A C14A C13A 36.5(5) . . . . ? C11A Fe1A C14A C13A 80.7(6) . . . . ? C10A Fe1A C14A C13A 119.3(7) . . . . ? C4A Fe1A C14A C13A -117.2(5) . . . . ? C2A Fe1A C14A C13A 173.6(7) . . . . ? C5A Fe1A C14A C13A -75.7(6) . . . . ? C1A Fe1A C14A C13A -48.5(10) . . . . ? C3A Fe1A C14A C10A 82.5(5) . . . . ? C12A Fe1A C14A C10A -82.8(5) . . . . ? C11A Fe1A C14A C10A -38.6(5) . . . . ? C13A Fe1A C14A C10A -119.3(7) . . . . ? C4A Fe1A C14A C10A 123.5(5) . . . . ? C2A Fe1A C14A C10A 54.3(10) . . . . ? C5A Fe1A C14A C10A 165.0(4) . . . . ? C1A Fe1A C14A C10A -167.8(6) . . . . ? C6A N1A C21A C26A 41.3(7) . . . . ? Li1A N1A C21A C26A -135.2(5) . . . . ? C6A N1A C21A C22A -146.3(5) . . . . ? Li1A N1A C21A C22A 37.2(6) . . . . ? C26A C21A C22A F22A 177.2(5) . . . . ? N1A C21A C22A F22A 4.1(7) . . . . ? C26A C21A C22A C23A -0.6(8) . . . . ? N1A C21A C22A C23A -173.7(5) . . . . ? F22A C22A C23A F23A 5.0(8) . . . . ? C21A C22A C23A F23A -177.2(5) . . . . ? F22A C22A C23A C24A -175.7(5) . . . . ? C21A C22A C23A C24A 2.1(8) . . . . ? F23A C23A C24A F24A -0.6(8) . . . . ? C22A C23A C24A F24A -179.9(5) . . . . ? F23A C23A C24A C25A 177.8(6) . . . . ? C22A C23A C24A C25A -1.5(9) . . . . ? F24A C24A C25A F25A -2.1(9) . . . . ? C23A C24A C25A F25A 179.5(5) . . . . ? F24A C24A C25A C26A 177.8(5) . . . . ? C23A C24A C25A C26A -0.5(9) . . . . ? C22A C21A C26A F26A -176.9(5) . . . . ? N1A C21A C26A F26A -4.5(8) . . . . ? C22A C21A C26A C25A -1.5(8) . . . . ? N1A C21A C26A C25A 171.0(5) . . . . ? F25A C25A C26A F26A -2.4(8) . . . . ? C24A C25A C26A F26A 177.7(5) . . . . ? F25A C25A C26A C21A -177.9(5) . . . . ? C24A C25A C26A C21A 2.1(9) . . . . ? O1A Li1A O1B C1B 135.5(6) . . . . ? O1D Li1A O1B C1B -127.3(7) . . . . ? N1A Li1A O1B C1B 17.0(19) . . . . ? Li1D Li1A O1B C1B -174.8(6) . . . . ? Li1B Li1A O1B C1B 140.0(8) . . . . ? Li1C Li1A O1B C1B -135.9(8) . . . . ? O1A Li1A O1B Li1B -4.5(4) . . . . ? O1D Li1A O1B Li1B 92.7(4) . . . . ? N1A Li1A O1B Li1B -123.0(14) . . . . ? Li1D Li1A O1B Li1B 45.2(4) . . . . ? Li1C Li1A O1B Li1B 84.1(4) . . . . ? O1A Li1A O1B Li1C -88.6(4) . . . . ? O1D Li1A O1B Li1C 8.6(4) . . . . ? N1A Li1A O1B Li1C 152.9(14) . . . . ? Li1D Li1A O1B Li1C -38.9(4) . . . . ? Li1B Li1A O1B Li1C -84.1(4) . . . . ? O1A Li1B O1B C1B -149.9(4) . . . . ? O1C Li1B O1B C1B 117.2(4) . . . . ? N1B Li1B O1B C1B 5.1(6) . . . . ? Li1A Li1B O1B C1B -154.5(5) . . . . ? Li1C Li1B O1B C1B 116.9(5) . . . . ? Li1D Li1B O1B C1B 162.5(4) . . . . ? C1C Li1B O1B C1B 93.3(4) . . . . ? O1A Li1B O1B Li1A 4.6(4) . . . . ? O1C Li1B O1B Li1A -88.3(4) . . . . ? N1B Li1B O1B Li1A 159.6(4) . . . . ? Li1C Li1B O1B Li1A -88.5(4) . . . . ? Li1D Li1B O1B Li1A -43.0(4) . . . . ? C1C Li1B O1B Li1A -112.2(4) . . . . ? O1A Li1B O1B Li1C 93.2(4) . . . . ? O1C Li1B O1B Li1C 0.3(4) . . . . ? N1B Li1B O1B Li1C -111.8(4) . . . . ? Li1A Li1B O1B Li1C 88.5(4) . . . . ? Li1D Li1B O1B Li1C 45.5(4) . . . . ? C1C Li1B O1B Li1C -23.7(4) . . . . ? O1D Li1C O1B C1B 144.3(4) . . . . ? O1C Li1C O1B C1B -121.1(4) . . . . ? N1C Li1C O1B C1B -21.0(5) . . . . ? Li1D Li1C O1B C1B -168.2(4) . . . . ? Li1B Li1C O1B C1B -120.9(4) . . . . ? Li1A Li1C O1B C1B 153.4(5) . . . . ? O1D Li1C O1B Li1A -9.0(4) . . . . ? O1C Li1C O1B Li1A 85.5(4) . . . . ? N1C Li1C O1B Li1A -174.4(4) . . . . ? Li1D Li1C O1B Li1A 38.5(4) . . . . ? Li1B Li1C O1B Li1A 85.8(4) . . . . ? O1D Li1C O1B Li1B -94.8(4) . . . . ? O1C Li1C O1B Li1B -0.3(4) . . . . ? N1C Li1C O1B Li1B 99.8(4) . . . . ? Li1D Li1C O1B Li1B -47.3(4) . . . . ? Li1A Li1C O1B Li1B -85.8(4) . . . . ? O1A Li1B N1B C6B 111.9(10) . . . . ? O1B Li1B N1B C6B -3.9(7) . . . . ? O1C Li1B N1B C6B -103.2(6) . . . . ? Li1A Li1B N1B C6B 19.9(10) . . . . ? Li1C Li1B N1B C6B -52.8(6) . . . . ? Li1D Li1B N1B C6B -115.9(11) . . . . ? C1C Li1B N1B C6B -112.0(5) . . . . ? O1A Li1B N1B C21B -71.4(11) . . . . ? O1B Li1B N1B C21B 172.7(4) . . . . ? O1C Li1B N1B C21B 73.4(6) . . . . ? Li1A Li1B N1B C21B -163.5(6) . . . . ? Li1C Li1B N1B C21B 123.9(5) . . . . ? Li1D Li1B N1B C21B 60.7(13) . . . . ? C1C Li1B N1B C21B 64.7(5) . . . . ? Li1A O1B C1B C5B 43.6(10) . . . . ? Li1B O1B C1B C5B 175.7(5) . . . . ? Li1C O1B C1B C5B -85.6(6) . . . . ? Li1A O1B C1B C2B -137.3(7) . . . . ? Li1B O1B C1B C2B -5.2(8) . . . . ? Li1C O1B C1B C2B 93.5(6) . . . . ? Li1A O1B C1B Fe1B -47.8(9) . . . . ? Li1B O1B C1B Fe1B 84.3(5) . . . . ? Li1C O1B C1B Fe1B -176.9(4) . . . . ? C3B Fe1B C1B O1B -157.8(5) . . . . ? C12B Fe1B C1B O1B -36.0(6) . . . . ? C11B Fe1B C1B O1B 5.8(6) . . . . ? C4B Fe1B C1B O1B 158.3(5) . . . . ? C13B Fe1B C1B O1B -63.9(9) . . . . ? C2B Fe1B C1B O1B -119.1(6) . . . . ? C14B Fe1B C1B O1B 71.4(9) . . . . ? C10B Fe1B C1B O1B 45.9(6) . . . . ? C5B Fe1B C1B O1B 121.1(6) . . . . ? C3B Fe1B C1B C5B 81.1(4) . . . . ? C12B Fe1B C1B C5B -157.0(4) . . . . ? C11B Fe1B C1B C5B -115.3(4) . . . . ? C4B Fe1B C1B C5B 37.2(4) . . . . ? C13B Fe1B C1B C5B 175.1(8) . . . . ? C2B Fe1B C1B C5B 119.8(5) . . . . ? C14B Fe1B C1B C5B -49.7(9) . . . . ? C10B Fe1B C1B C5B -75.2(5) . . . . ? C3B Fe1B C1B C2B -38.7(3) . . . . ? C12B Fe1B C1B C2B 83.2(5) . . . . ? C11B Fe1B C1B C2B 124.9(4) . . . . ? C4B Fe1B C1B C2B -82.5(4) . . . . ? C13B Fe1B C1B C2B 55.3(9) . . . . ? C14B Fe1B C1B C2B -169.5(8) . . . . ? C10B Fe1B C1B C2B 165.0(4) . . . . ? C5B Fe1B C1B C2B -119.8(5) . . . . ? O1B C1B C2B C3B -176.8(5) . . . . ? C5B C1B C2B C3B 2.5(6) . . . . ? Fe1B C1B C2B C3B 59.1(4) . . . . ? O1B C1B C2B C6B 2.7(10) . . . . ? C5B C1B C2B C6B -178.1(6) . . . . ? Fe1B C1B C2B C6B -121.4(7) . . . . ? O1B C1B C2B Fe1B 124.1(5) . . . . ? C5B C1B C2B Fe1B -56.6(4) . . . . ? C12B Fe1B C2B C3B 126.7(4) . . . . ? C11B Fe1B C2B C3B 167.4(5) . . . . ? C4B Fe1B C2B C3B -38.1(4) . . . . ? C13B Fe1B C2B C3B 84.0(5) . . . . ? C14B Fe1B C2B C3B 51.2(9) . . . . ? C10B Fe1B C2B C3B -157.4(9) . . . . ? C5B Fe1B C2B C3B -81.4(4) . . . . ? C1B Fe1B C2B C3B -118.4(5) . . . . ? C3B Fe1B C2B C6B -117.0(6) . . . . ? C12B Fe1B C2B C6B 9.7(5) . . . . ? C11B Fe1B C2B C6B 50.4(6) . . . . ? C4B Fe1B C2B C6B -155.1(5) . . . . ? C13B Fe1B C2B C6B -33.0(6) . . . . ? C14B Fe1B C2B C6B -65.7(9) . . . . ? C10B Fe1B C2B C6B 85.6(10) . . . . ? C5B Fe1B C2B C6B 161.7(5) . . . . ? C1B Fe1B C2B C6B 124.6(6) . . . . ? C3B Fe1B C2B C1B 118.4(5) . . . . ? C12B Fe1B C2B C1B -114.9(4) . . . . ? C11B Fe1B C2B C1B -74.2(5) . . . . ? C4B Fe1B C2B C1B 80.3(3) . . . . ? C13B Fe1B C2B C1B -157.6(4) . . . . ? C14B Fe1B C2B C1B 169.6(7) . . . . ? C10B Fe1B C2B C1B -39.0(10) . . . . ? C5B Fe1B C2B C1B 37.0(3) . . . . ? C6B C2B C3B C4B 179.4(6) . . . . ? C1B C2B C3B C4B -1.1(7) . . . . ? Fe1B C2B C3B C4B 60.6(5) . . . . ? C6B C2B C3B Fe1B 118.8(6) . . . . ? C1B C2B C3B Fe1B -61.7(4) . . . . ? C12B Fe1B C3B C4B 168.3(4) . . . . ? C11B Fe1B C3B C4B -158.2(11) . . . . ? C13B Fe1B C3B C4B 124.3(4) . . . . ? C2B Fe1B C3B C4B -118.0(5) . . . . ? C14B Fe1B C3B C4B 81.5(5) . . . . ? C10B Fe1B C3B C4B 42.7(9) . . . . ? C5B Fe1B C3B C4B -36.8(3) . . . . ? C1B Fe1B C3B C4B -80.0(4) . . . . ? C12B Fe1B C3B C2B -73.8(5) . . . . ? C11B Fe1B C3B C2B -40.3(13) . . . . ? C4B Fe1B C3B C2B 118.0(5) . . . . ? C13B Fe1B C3B C2B -117.8(4) . . . . ? C14B Fe1B C3B C2B -160.6(4) . . . . ? C10B Fe1B C3B C2B 160.7(7) . . . . ? C5B Fe1B C3B C2B 81.2(4) . . . . ? C1B Fe1B C3B C2B 37.9(3) . . . . ? C2B C3B C4B C5B -0.8(7) . . . . ? Fe1B C3B C4B C5B 60.0(4) . . . . ? C2B C3B C4B Fe1B -60.7(5) . . . . ? C3B Fe1B C4B C5B -120.2(5) . . . . ? C12B Fe1B C4B C5B -159.7(11) . . . . ? C11B Fe1B C4B C5B 46.5(8) . . . . ? C13B Fe1B C4B C5B 161.8(4) . . . . ? C2B Fe1B C4B C5B -81.3(3) . . . . ? C14B Fe1B C4B C5B 120.9(4) . . . . ? C10B Fe1B C4B C5B 78.2(5) . . . . ? C1B Fe1B C4B C5B -37.3(3) . . . . ? C12B Fe1B C4B C3B -39.5(13) . . . . ? C11B Fe1B C4B C3B 166.7(6) . . . . ? C13B Fe1B C4B C3B -78.0(5) . . . . ? C2B Fe1B C4B C3B 38.9(3) . . . . ? C14B Fe1B C4B C3B -118.9(4) . . . . ? C10B Fe1B C4B C3B -161.6(4) . . . . ? C5B Fe1B C4B C3B 120.2(5) . . . . ? C1B Fe1B C4B C3B 82.9(3) . . . . ? C3B C4B C5B C1B 2.4(7) . . . . ? Fe1B C4B C5B C1B 61.3(4) . . . . ? C3B C4B C5B Fe1B -58.9(5) . . . . ? O1B C1B C5B C4B 176.3(5) . . . . ? C2B C1B C5B C4B -3.0(6) . . . . ? Fe1B C1B C5B C4B -59.3(4) . . . . ? O1B C1B C5B Fe1B -124.5(5) . . . . ? C2B C1B C5B Fe1B 56.3(4) . . . . ? C3B Fe1B C5B C4B 37.3(3) . . . . ? C12B Fe1B C5B C4B 168.7(7) . . . . ? C11B Fe1B C5B C4B -158.4(4) . . . . ? C13B Fe1B C5B C4B -54.1(12) . . . . ? C2B Fe1B C5B C4B 82.1(4) . . . . ? C14B Fe1B C5B C4B -79.4(5) . . . . ? C10B Fe1B C5B C4B -118.4(4) . . . . ? C1B Fe1B C5B C4B 119.6(5) . . . . ? C3B Fe1B C5B C1B -82.3(3) . . . . ? C12B Fe1B C5B C1B 49.1(8) . . . . ? C11B Fe1B C5B C1B 82.0(4) . . . . ? C4B Fe1B C5B C1B -119.6(5) . . . . ? C13B Fe1B C5B C1B -173.7(10) . . . . ? C2B Fe1B C5B C1B -37.5(3) . . . . ? C14B Fe1B C5B C1B 161.1(4) . . . . ? C10B Fe1B C5B C1B 122.0(4) . . . . ? C21B N1B C6B C2B -174.2(5) . . . . ? Li1B N1B C6B C2B 2.4(9) . . . . ? C3B C2B C6B N1B 178.3(6) . . . . ? C1B C2B C6B N1B -1.1(10) . . . . ? Fe1B C2B C6B N1B -95.8(7) . . . . ? C3B Fe1B C10B C11B 171.0(7) . . . . ? C12B Fe1B C10B C11B 35.1(5) . . . . ? C4B Fe1B C10B C11B -158.3(5) . . . . ? C13B Fe1B C10B C11B 79.8(6) . . . . ? C2B Fe1B C10B C11B -48.1(11) . . . . ? C14B Fe1B C10B C11B 116.5(7) . . . . ? C5B Fe1B C10B C11B -117.4(5) . . . . ? C1B Fe1B C10B C11B -77.1(6) . . . . ? C3B Fe1B C10B C14B 54.5(10) . . . . ? C12B Fe1B C10B C14B -81.4(5) . . . . ? C11B Fe1B C10B C14B -116.5(7) . . . . ? C4B Fe1B C10B C14B 85.2(5) . . . . ? C13B Fe1B C10B C14B -36.7(5) . . . . ? C2B Fe1B C10B C14B -164.6(7) . . . . ? C5B Fe1B C10B C14B 126.1(5) . . . . ? C1B Fe1B C10B C14B 166.4(4) . . . . ? C14B C10B C11B C12B 3.2(9) . . . . ? Fe1B C10B C11B C12B -57.9(6) . . . . ? C14B C10B C11B Fe1B 61.0(5) . . . . ? C3B Fe1B C11B C10B -166.8(10) . . . . ? C12B Fe1B C11B C10B -123.8(8) . . . . ? C4B Fe1B C11B C10B 46.2(9) . . . . ? C13B Fe1B C11B C10B -82.7(6) . . . . ? C2B Fe1B C11B C10B 161.5(5) . . . . ? C14B Fe1B C11B C10B -39.1(5) . . . . ? C5B Fe1B C11B C10B 78.5(6) . . . . ? C1B Fe1B C11B C10B 120.5(5) . . . . ? C3B Fe1B C11B C12B -43.0(13) . . . . ? C4B Fe1B C11B C12B 169.9(6) . . . . ? C13B Fe1B C11B C12B 41.0(5) . . . . ? C2B Fe1B C11B C12B -74.8(6) . . . . ? C14B Fe1B C11B C12B 84.7(5) . . . . ? C10B Fe1B C11B C12B 123.8(8) . . . . ? C5B Fe1B C11B C12B -157.7(4) . . . . ? C1B Fe1B C11B C12B -115.8(5) . . . . ? C10B C11B C12B C13B -3.7(9) . . . . ? Fe1B C11B C12B C13B -62.4(5) . . . . ? C10B C11B C12B Fe1B 58.7(6) . . . . ? C3B Fe1B C12B C11B 166.3(4) . . . . ? C4B Fe1B C12B C11B -162.3(10) . . . . ? C13B Fe1B C12B C11B -114.3(7) . . . . ? C2B Fe1B C12B C11B 124.4(5) . . . . ? C14B Fe1B C12B C11B -77.3(6) . . . . ? C10B Fe1B C12B C11B -34.4(5) . . . . ? C5B Fe1B C12B C11B 47.5(9) . . . . ? C1B Fe1B C12B C11B 81.6(5) . . . . ? C3B Fe1B C12B C13B -79.4(6) . . . . ? C11B Fe1B C12B C13B 114.3(7) . . . . ? C4B Fe1B C12B C13B -48.0(14) . . . . ? C2B Fe1B C12B C13B -121.3(5) . . . . ? C14B Fe1B C12B C13B 36.9(6) . . . . ? C10B Fe1B C12B C13B 79.9(6) . . . . ? C5B Fe1B C12B C13B 161.8(6) . . . . ? C1B Fe1B C12B C13B -164.1(5) . . . . ? C11B C12B C13B C14B 2.7(9) . . . . ? Fe1B C12B C13B C14B -59.5(5) . . . . ? C11B C12B C13B Fe1B 62.2(5) . . . . ? C3B Fe1B C13B C14B -117.6(6) . . . . ? C12B Fe1B C13B C14B 119.3(8) . . . . ? C11B Fe1B C13B C14B 79.5(6) . . . . ? C4B Fe1B C13B C14B -74.6(6) . . . . ? C2B Fe1B C13B C14B -162.5(5) . . . . ? C10B Fe1B C13B C14B 36.8(5) . . . . ? C5B Fe1B C13B C14B -33.2(13) . . . . ? C1B Fe1B C13B C14B 157.4(7) . . . . ? C3B Fe1B C13B C12B 123.1(5) . . . . ? C11B Fe1B C13B C12B -39.8(5) . . . . ? C4B Fe1B C13B C12B 166.1(5) . . . . ? C2B Fe1B C13B C12B 78.2(6) . . . . ? C14B Fe1B C13B C12B -119.3(8) . . . . ? C10B Fe1B C13B C12B -82.5(6) . . . . ? C5B Fe1B C13B C12B -152.5(9) . . . . ? C1B Fe1B C13B C12B 38.1(11) . . . . ? C12B C13B C14B C10B -0.9(9) . . . . ? Fe1B C13B C14B C10B -59.3(5) . . . . ? C12B C13B C14B Fe1B 58.4(5) . . . . ? C11B C10B C14B C13B -1.3(8) . . . . ? Fe1B C10B C14B C13B 59.3(5) . . . . ? C11B C10B C14B Fe1B -60.6(5) . . . . ? C3B Fe1B C14B C13B 83.0(6) . . . . ? C12B Fe1B C14B C13B -38.3(6) . . . . ? C11B Fe1B C14B C13B -81.9(6) . . . . ? C4B Fe1B C14B C13B 126.1(5) . . . . ? C2B Fe1B C14B C13B 44.7(10) . . . . ? C10B Fe1B C14B C13B -120.2(7) . . . . ? C5B Fe1B C14B C13B 168.3(5) . . . . ? C1B Fe1B C14B C13B -154.9(7) . . . . ? C3B Fe1B C14B C10B -156.8(5) . . . . ? C12B Fe1B C14B C10B 82.0(6) . . . . ? C11B Fe1B C14B C10B 38.4(5) . . . . ? C4B Fe1B C14B C10B -113.6(5) . . . . ? C13B Fe1B C14B C10B 120.2(7) . . . . ? C2B Fe1B C14B C10B 164.9(7) . . . . ? C5B Fe1B C14B C10B -71.4(6) . . . . ? C1B Fe1B C14B C10B -34.7(10) . . . . ? C6B N1B C21B C26B 48.8(8) . . . . ? Li1B N1B C21B C26B -127.9(5) . . . . ? C6B N1B C21B C22B -139.7(6) . . . . ? Li1B N1B C21B C22B 43.6(7) . . . . ? C26B C21B C22B F22B 179.5(6) . . . . ? N1B C21B C22B F22B 7.2(10) . . . . ? C26B C21B C22B C23B -4.1(11) . . . . ? N1B C21B C22B C23B -176.5(7) . . . . ? F22B C22B C23B F23B -0.3(13) . . . . ? C21B C22B C23B F23B -176.6(7) . . . . ? F22B C22B C23B C24B -179.0(8) . . . . ? C21B C22B C23B C24B 4.7(13) . . . . ? F23B C23B C24B F24B 0.7(12) . . . . ? C22B C23B C24B F24B 179.4(7) . . . . ? F23B C23B C24B C25B 179.4(7) . . . . ? C22B C23B C24B C25B -1.9(12) . . . . ? F24B C24B C25B F25B -0.2(9) . . . . ? C23B C24B C25B F25B -178.9(6) . . . . ? F24B C24B C25B C26B 177.5(5) . . . . ? C23B C24B C25B C26B -1.2(9) . . . . ? C22B C21B C26B F26B -176.4(5) . . . . ? N1B C21B C26B F26B -4.6(8) . . . . ? C22B C21B C26B C25B 0.9(8) . . . . ? N1B C21B C26B C25B 172.8(5) . . . . ? F25B C25B C26B F26B -3.2(7) . . . . ? C24B C25B C26B F26B 179.1(5) . . . . ? F25B C25B C26B C21B 179.4(5) . . . . ? C24B C25B C26B C21B 1.7(8) . . . . ? O1D Li1C O1C C1C -155.8(4) . . . . ? O1B Li1C O1C C1C 111.3(4) . . . . ? N1C Li1C O1C C1C 3.5(6) . . . . ? Li1D Li1C O1C C1C -161.4(5) . . . . ? Li1B Li1C O1C C1C 111.1(5) . . . . ? Li1A Li1C O1C C1C 156.0(4) . . . . ? O1D Li1C O1C Li1D 5.6(4) . . . . ? O1B Li1C O1C Li1D -87.3(4) . . . . ? N1C Li1C O1C Li1D 164.9(4) . . . . ? Li1B Li1C O1C Li1D -87.5(4) . . . . ? Li1A Li1C O1C Li1D -42.6(4) . . . . ? O1D Li1C O1C Li1B 93.1(4) . . . . ? O1B Li1C O1C Li1B 0.3(4) . . . . ? N1C Li1C O1C Li1B -107.6(4) . . . . ? Li1D Li1C O1C Li1B 87.5(4) . . . . ? Li1A Li1C O1C Li1B 44.9(4) . . . . ? O1D Li1D O1C C1C 143.3(6) . . . . ? O1A Li1D O1C C1C -118.7(7) . . . . ? N1D Li1D O1C C1C 26.8(19) . . . . ? Li1A Li1D O1C C1C -166.1(7) . . . . ? Li1C Li1D O1C C1C 148.9(8) . . . . ? Li1B Li1D O1C C1C -126.6(8) . . . . ? C1A Li1D O1C C1C -102.0(8) . . . . ? O1D Li1D O1C Li1C -5.5(4) . . . . ? O1A Li1D O1C Li1C 92.4(4) . . . . ? N1D Li1D O1C Li1C -122.1(14) . . . . ? Li1A Li1D O1C Li1C 45.0(4) . . . . ? Li1B Li1D O1C Li1C 84.6(4) . . . . ? C1A Li1D O1C Li1C 109.2(4) . . . . ? O1D Li1D O1C Li1B -90.1(4) . . . . ? O1A Li1D O1C Li1B 7.9(4) . . . . ? N1D Li1D O1C Li1B 153.4(14) . . . . ? Li1A Li1D O1C Li1B -39.5(4) . . . . ? Li1C Li1D O1C Li1B -84.6(4) . . . . ? C1A Li1D O1C Li1B 24.6(4) . . . . ? O1A Li1B O1C C1C 144.6(4) . . . . ? O1B Li1B O1C C1C -121.2(4) . . . . ? N1B Li1B O1C C1C -19.7(6) . . . . ? Li1A Li1B O1C C1C -168.0(4) . . . . ? Li1C Li1B O1C C1C -121.0(4) . . . . ? Li1D Li1B O1C C1C 152.9(4) . . . . ? O1A Li1B O1C Li1C -94.4(4) . . . . ? O1B Li1B O1C Li1C -0.3(4) . . . . ? N1B Li1B O1C Li1C 101.2(5) . . . . ? Li1A Li1B O1C Li1C -47.0(4) . . . . ? Li1D Li1B O1C Li1C -86.1(4) . . . . ? C1C Li1B O1C Li1C 121.0(4) . . . . ? O1A Li1B O1C Li1D -8.3(4) . . . . ? O1B Li1B O1C Li1D 85.9(4) . . . . ? N1B Li1B O1C Li1D -172.6(4) . . . . ? Li1A Li1B O1C Li1D 39.1(4) . . . . ? Li1C Li1B O1C Li1D 86.1(4) . . . . ? C1C Li1B O1C Li1D -152.9(4) . . . . ? O1D Li1C N1C C6C 116.1(11) . . . . ? O1C Li1C N1C C6C -3.6(6) . . . . ? O1B Li1C N1C C6C -102.5(5) . . . . ? Li1D Li1C N1C C6C 14.6(10) . . . . ? Li1B Li1C N1C C6C -52.8(6) . . . . ? Li1A Li1C N1C C6C -110.7(9) . . . . ? O1D Li1C N1C C21C -66.6(13) . . . . ? O1C Li1C N1C C21C 173.6(4) . . . . ? O1B Li1C N1C C21C 74.8(5) . . . . ? Li1D Li1C N1C C21C -168.2(6) . . . . ? Li1B Li1C N1C C21C 124.5(5) . . . . ? Li1A Li1C N1C C21C 66.6(10) . . . . ? Li1C O1C C1C C2C -3.2(7) . . . . ? Li1D O1C C1C C2C -146.3(7) . . . . ? Li1B O1C C1C C2C 92.9(6) . . . . ? Li1C O1C C1C C5C 174.4(5) . . . . ? Li1D O1C C1C C5C 31.3(10) . . . . ? Li1B O1C C1C C5C -89.5(6) . . . . ? Li1C O1C C1C Fe1C 86.2(5) . . . . ? Li1D O1C C1C Fe1C -56.9(9) . . . . ? Li1B O1C C1C Fe1C -177.7(4) . . . . ? Li1C O1C C1C Li1B -96.1(5) . . . . ? Li1D O1C C1C Li1B 120.8(9) . . . . ? C3C Fe1C C1C O1C -159.5(5) . . . . ? C12C Fe1C C1C O1C 7.6(5) . . . . ? C11C Fe1C C1C O1C -33.7(5) . . . . ? C14C Fe1C C1C O1C 68.7(10) . . . . ? C10C Fe1C C1C O1C -61.7(8) . . . . ? C4C Fe1C C1C O1C 157.2(5) . . . . ? C13C Fe1C C1C O1C 46.8(5) . . . . ? C5C Fe1C C1C O1C 118.1(6) . . . . ? C2C Fe1C C1C O1C -120.0(6) . . . . ? C3C Fe1C C1C C2C -39.5(3) . . . . ? C12C Fe1C C1C C2C 127.6(4) . . . . ? C11C Fe1C C1C C2C 86.3(4) . . . . ? C14C Fe1C C1C C2C -171.3(8) . . . . ? C10C Fe1C C1C C2C 58.3(7) . . . . ? C4C Fe1C C1C C2C -82.8(3) . . . . ? C13C Fe1C C1C C2C 166.8(4) . . . . ? C5C Fe1C C1C C2C -121.9(4) . . . . ? C3C Fe1C C1C C5C 82.3(4) . . . . ? C12C Fe1C C1C C5C -110.6(4) . . . . ? C11C Fe1C C1C C5C -151.8(4) . . . . ? C14C Fe1C C1C C5C -49.5(9) . . . . ? C10C Fe1C C1C C5C -179.8(6) . . . . ? C4C Fe1C C1C C5C 39.1(4) . . . . ? C13C Fe1C C1C C5C -71.4(4) . . . . ? C2C Fe1C C1C C5C 121.9(4) . . . . ? O1A Li1B C1C O1C -39.3(4) . . . . ? O1B Li1B C1C O1C 63.9(4) . . . . ? N1B Li1B C1C O1C 161.6(5) . . . . ? Li1A Li1B C1C O1C 13.7(4) . . . . ? Li1C Li1B C1C O1C 44.2(4) . . . . ? Li1D Li1B C1C O1C -20.2(3) . . . . ? O1A Li1B C1C C2C -154.1(4) . . . . ? O1B Li1B C1C C2C -51.0(5) . . . . ? O1C Li1B C1C C2C -114.9(5) . . . . ? N1B Li1B C1C C2C 46.7(5) . . . . ? Li1A Li1B C1C C2C -101.1(5) . . . . ? Li1C Li1B C1C C2C -70.7(4) . . . . ? Li1D Li1B C1C C2C -135.1(4) . . . . ? O1A Li1B C1C C5C 76.5(5) . . . . ? O1B Li1B C1C C5C 179.6(4) . . . . ? O1C Li1B C1C C5C 115.7(6) . . . . ? N1B Li1B C1C C5C -82.7(5) . . . . ? Li1A Li1B C1C C5C 129.5(5) . . . . ? Li1C Li1B C1C C5C 159.9(5) . . . . ? Li1D Li1B C1C C5C 95.6(4) . . . . ? O1C C1C C2C C6C 1.8(9) . . . . ? C5C C1C C2C C6C -176.2(5) . . . . ? Fe1C C1C C2C C6C -120.3(6) . . . . ? Li1B C1C C2C C6C 51.4(7) . . . . ? O1C C1C C2C C3C -178.2(5) . . . . ? C5C C1C C2C C3C 3.8(6) . . . . ? Fe1C C1C C2C C3C 59.7(3) . . . . ? Li1B C1C C2C C3C -128.6(4) . . . . ? O1C C1C C2C Fe1C 122.1(5) . . . . ? C5C C1C C2C Fe1C -55.9(3) . . . . ? Li1B C1C C2C Fe1C 171.7(3) . . . . ? C3C Fe1C C2C C6C -116.6(6) . . . . ? C12C Fe1C C2C C6C 56.4(6) . . . . ? C11C Fe1C C2C C6C 15.1(5) . . . . ? C14C Fe1C C2C C6C -60.4(8) . . . . ? C10C Fe1C C2C C6C -27.6(6) . . . . ? C4C Fe1C C2C C6C -153.7(5) . . . . ? C13C Fe1C C2C C6C 89.0(10) . . . . ? C5C Fe1C C2C C6C 161.9(5) . . . . ? C1C Fe1C C2C C6C 125.9(6) . . . . ? C3C Fe1C C2C C1C 117.6(5) . . . . ? C12C Fe1C C2C C1C -69.5(4) . . . . ? C11C Fe1C C2C C1C -110.7(3) . . . . ? C14C Fe1C C2C C1C 173.7(6) . . . . ? C10C Fe1C C2C C1C -153.5(3) . . . . ? C4C Fe1C C2C C1C 80.4(3) . . . . ? C13C Fe1C C2C C1C -36.9(10) . . . . ? C5C Fe1C C2C C1C 36.0(3) . . . . ? C12C Fe1C C2C C3C 173.0(4) . . . . ? C11C Fe1C C2C C3C 131.7(4) . . . . ? C14C Fe1C C2C C3C 56.2(7) . . . . ? C10C Fe1C C2C C3C 88.9(4) . . . . ? C4C Fe1C C2C C3C -37.1(4) . . . . ? C13C Fe1C C2C C3C -154.4(8) . . . . ? C5C Fe1C C2C C3C -81.6(4) . . . . ? C1C Fe1C C2C C3C -117.6(5) . . . . ? C6C C2C C3C C4C 178.3(5) . . . . ? C1C C2C C3C C4C -1.7(6) . . . . ? Fe1C C2C C3C C4C 60.3(4) . . . . ? C6C C2C C3C Fe1C 118.0(5) . . . . ? C1C C2C C3C Fe1C -62.0(3) . . . . ? C12C Fe1C C3C C4C -143.2(12) . . . . ? C11C Fe1C C3C C4C 171.5(4) . . . . ? C14C Fe1C C3C C4C 84.2(4) . . . . ? C10C Fe1C C3C C4C 127.4(4) . . . . ? C13C Fe1C C3C C4C 43.2(8) . . . . ? C5C Fe1C C3C C4C -37.7(3) . . . . ? C2C Fe1C C3C C4C -118.9(5) . . . . ? C1C Fe1C C3C C4C -81.0(3) . . . . ? C12C Fe1C C3C C2C -24.3(14) . . . . ? C11C Fe1C C3C C2C -69.6(4) . . . . ? C14C Fe1C C3C C2C -156.9(4) . . . . ? C10C Fe1C C3C C2C -113.7(4) . . . . ? C4C Fe1C C3C C2C 118.9(5) . . . . ? C13C Fe1C C3C C2C 162.1(6) . . . . ? C5C Fe1C C3C C2C 81.2(3) . . . . ? C1C Fe1C C3C C2C 37.9(3) . . . . ? C2C C3C C4C C5C -1.1(6) . . . . ? Fe1C C3C C4C C5C 58.8(4) . . . . ? C2C C3C C4C Fe1C -59.9(4) . . . . ? C12C Fe1C C4C C3C 162.8(5) . . . . ? C11C Fe1C C4C C3C -35.6(14) . . . . ? C14C Fe1C C4C C3C -115.9(4) . . . . ? C10C Fe1C C4C C3C -76.3(5) . . . . ? C13C Fe1C C4C C3C -159.8(4) . . . . ? C5C Fe1C C4C C3C 120.1(5) . . . . ? C2C Fe1C C4C C3C 38.8(3) . . . . ? C1C Fe1C C4C C3C 82.1(3) . . . . ? C3C Fe1C C4C C5C -120.1(5) . . . . ? C12C Fe1C C4C C5C 42.7(6) . . . . ? C11C Fe1C C4C C5C -155.8(12) . . . . ? C14C Fe1C C4C C5C 123.9(4) . . . . ? C10C Fe1C C4C C5C 163.6(4) . . . . ? C13C Fe1C C4C C5C 80.1(4) . . . . ? C2C Fe1C C4C C5C -81.3(3) . . . . ? C1C Fe1C C4C C5C -38.0(3) . . . . ? O1C C1C C5C C4C 177.5(5) . . . . ? C2C C1C C5C C4C -4.5(6) . . . . ? Fe1C C1C C5C C4C -60.4(4) . . . . ? Li1B C1C C5C C4C 129.6(4) . . . . ? O1C C1C C5C Fe1C -122.1(5) . . . . ? C2C C1C C5C Fe1C 55.9(3) . . . . ? Li1B C1C C5C Fe1C -170.0(3) . . . . ? C3C C4C C5C C1C 3.5(6) . . . . ? Fe1C C4C C5C C1C 62.3(4) . . . . ? C3C C4C C5C Fe1C -58.8(4) . . . . ? C3C Fe1C C5C C1C -81.0(3) . . . . ? C12C Fe1C C5C C1C 84.0(4) . . . . ? C11C Fe1C C5C C1C 53.7(6) . . . . ? C14C Fe1C C5C C1C 163.9(4) . . . . ? C10C Fe1C C5C C1C 179.6(11) . . . . ? C4C Fe1C C5C C1C -117.6(5) . . . . ? C13C Fe1C C5C C1C 125.9(4) . . . . ? C2C Fe1C C5C C1C -36.0(3) . . . . ? C3C Fe1C C5C C4C 36.6(3) . . . . ? C12C Fe1C C5C C4C -158.4(4) . . . . ? C11C Fe1C C5C C4C 171.3(5) . . . . ? C14C Fe1C C5C C4C -78.5(5) . . . . ? C10C Fe1C C5C C4C -62.8(13) . . . . ? C13C Fe1C C5C C4C -116.5(4) . . . . ? C2C Fe1C C5C C4C 81.7(4) . . . . ? C1C Fe1C C5C C4C 117.6(5) . . . . ? C21C N1C C6C C2C -174.2(5) . . . . ? Li1C N1C C6C C2C 3.0(8) . . . . ? C1C C2C C6C N1C -1.7(9) . . . . ? C3C C2C C6C N1C 178.3(5) . . . . ? Fe1C C2C C6C N1C -96.3(6) . . . . ? C3C Fe1C C10C C14C -113.6(5) . . . . ? C12C Fe1C C10C C14C 81.7(5) . . . . ? C11C Fe1C C10C C14C 120.0(7) . . . . ? C4C Fe1C C10C C14C -71.0(6) . . . . ? C13C Fe1C C10C C14C 37.8(5) . . . . ? C5C Fe1C C10C C14C -19.9(14) . . . . ? C2C Fe1C C10C C14C -160.0(4) . . . . ? C1C Fe1C C10C C14C 159.5(5) . . . . ? C3C Fe1C C10C C11C 126.4(4) . . . . ? C12C Fe1C C10C C11C -38.3(4) . . . . ? C14C Fe1C C10C C11C -120.0(7) . . . . ? C4C Fe1C C10C C11C 169.0(4) . . . . ? C13C Fe1C C10C C11C -82.1(5) . . . . ? C5C Fe1C C10C C11C -139.9(11) . . . . ? C2C Fe1C C10C C11C 80.1(5) . . . . ? C1C Fe1C C10C C11C 39.6(8) . . . . ? C14C C10C C11C C12C 0.9(7) . . . . ? Fe1C C10C C11C C12C 60.4(4) . . . . ? C14C C10C C11C Fe1C -59.6(5) . . . . ? C3C Fe1C C11C C12C 164.5(4) . . . . ? C14C Fe1C C11C C12C -81.3(5) . . . . ? C10C Fe1C C11C C12C -117.5(6) . . . . ? C4C Fe1C C11C C12C -166.0(12) . . . . ? C13C Fe1C C11C C12C -37.5(4) . . . . ? C5C Fe1C C11C C12C 45.3(7) . . . . ? C2C Fe1C C11C C12C 123.4(4) . . . . ? C1C Fe1C C11C C12C 80.9(4) . . . . ? C3C Fe1C C11C C10C -78.1(5) . . . . ? C12C Fe1C C11C C10C 117.5(6) . . . . ? C14C Fe1C C11C C10C 36.2(5) . . . . ? C4C Fe1C C11C C10C -48.5(15) . . . . ? C13C Fe1C C11C C10C 79.9(5) . . . . ? C5C Fe1C C11C C10C 162.8(5) . . . . ? C2C Fe1C C11C C10C -119.1(5) . . . . ? C1C Fe1C C11C C10C -161.6(4) . . . . ? C10C C11C C12C C13C -0.4(7) . . . . ? Fe1C C11C C12C C13C 59.9(4) . . . . ? C10C C11C C12C Fe1C -60.3(4) . . . . ? C3C Fe1C C12C C11C -56.4(13) . . . . ? C14C Fe1C C12C C11C 81.4(5) . . . . ? C10C Fe1C C12C C11C 39.0(4) . . . . ? C4C Fe1C C12C C11C 174.6(4) . . . . ? C13C Fe1C C12C C11C 119.2(7) . . . . ? C5C Fe1C C12C C11C -156.0(4) . . . . ? C2C Fe1C C12C C11C -76.0(5) . . . . ? C1C Fe1C C12C C11C -114.5(4) . . . . ? C3C Fe1C C12C C13C -175.6(11) . . . . ? C11C Fe1C C12C C13C -119.2(7) . . . . ? C14C Fe1C C12C C13C -37.9(5) . . . . ? C10C Fe1C C12C C13C -80.3(5) . . . . ? C4C Fe1C C12C C13C 55.4(7) . . . . ? C5C Fe1C C12C C13C 84.8(5) . . . . ? C2C Fe1C C12C C13C 164.8(4) . . . . ? C1C Fe1C C12C C13C 126.3(5) . . . . ? C11C C12C C13C C14C -0.1(7) . . . . ? Fe1C C12C C13C C14C 59.5(4) . . . . ? C11C C12C C13C Fe1C -59.7(5) . . . . ? C3C Fe1C C13C C12C 177.6(6) . . . . ? C11C Fe1C C13C C12C 37.5(5) . . . . ? C14C Fe1C C13C C12C 118.7(7) . . . . ? C10C Fe1C C13C C12C 82.1(5) . . . . ? C4C Fe1C C13C C12C -152.3(4) . . . . ? C5C Fe1C C13C C12C -110.1(5) . . . . ? C2C Fe1C C13C C12C -43.0(11) . . . . ? C1C Fe1C C13C C12C -70.9(5) . . . . ? C3C Fe1C C13C C14C 58.9(8) . . . . ? C12C Fe1C C13C C14C -118.7(7) . . . . ? C11C Fe1C C13C C14C -81.2(5) . . . . ? C10C Fe1C C13C C14C -36.7(4) . . . . ? C4C Fe1C C13C C14C 89.0(5) . . . . ? C5C Fe1C C13C C14C 131.2(4) . . . . ? C2C Fe1C C13C C14C -161.7(7) . . . . ? C1C Fe1C C13C C14C 170.4(4) . . . . ? C11C C10C C14C C13C -1.0(7) . . . . ? Fe1C C10C C14C C13C -59.8(4) . . . . ? C11C C10C C14C Fe1C 58.9(4) . . . . ? C12C C13C C14C C10C 0.7(7) . . . . ? Fe1C C13C C14C C10C 60.2(5) . . . . ? C12C C13C C14C Fe1C -59.5(4) . . . . ? C3C Fe1C C14C C10C 87.3(5) . . . . ? C12C Fe1C C14C C10C -81.5(5) . . . . ? C11C Fe1C C14C C10C -37.9(5) . . . . ? C4C Fe1C C14C C10C 130.4(4) . . . . ? C13C Fe1C C14C C10C -119.3(6) . . . . ? C5C Fe1C C14C C10C 174.1(4) . . . . ? C2C Fe1C C14C C10C 46.3(8) . . . . ? C1C Fe1C C14C C10C -147.7(7) . . . . ? C3C Fe1C C14C C13C -153.4(4) . . . . ? C12C Fe1C C14C C13C 37.8(4) . . . . ? C11C Fe1C C14C C13C 81.5(5) . . . . ? C10C Fe1C C14C C13C 119.3(6) . . . . ? C4C Fe1C C14C C13C -110.3(5) . . . . ? C5C Fe1C C14C C13C -66.6(5) . . . . ? C2C Fe1C C14C C13C 165.7(6) . . . . ? C1C Fe1C C14C C13C -28.4(10) . . . . ? C6C N1C C21C C26C 43.7(8) . . . . ? Li1C N1C C21C C26C -133.6(6) . . . . ? C6C N1C C21C C22C -142.3(5) . . . . ? Li1C N1C C21C C22C 40.4(7) . . . . ? C26C C21C C22C F22C 178.5(6) . . . . ? N1C C21C C22C F22C 3.7(8) . . . . ? C26C C21C C22C C23C 0.9(9) . . . . ? N1C C21C C22C C23C -173.9(6) . . . . ? F22C C22C C23C F23C 1.9(10) . . . . ? C21C C22C C23C F23C 179.5(6) . . . . ? F22C C22C C23C C24C -176.4(6) . . . . ? C21C C22C C23C C24C 1.2(10) . . . . ? F23C C23C C24C F24C 1.3(11) . . . . ? C22C C23C C24C F24C 179.5(6) . . . . ? F23C C23C C24C C25C -180.0(7) . . . . ? C22C C23C C24C C25C -1.8(11) . . . . ? F24C C24C C25C F25C -1.8(11) . . . . ? C23C C24C C25C F25C 179.6(7) . . . . ? F24C C24C C25C C26C 178.9(7) . . . . ? C23C C24C C25C C26C 0.2(11) . . . . ? F25C C25C C26C F26C -2.1(10) . . . . ? C24C C25C C26C F26C 177.2(6) . . . . ? F25C C25C C26C C21C -177.3(7) . . . . ? C24C C25C C26C C21C 2.0(11) . . . . ? C22C C21C C26C C25C -2.5(9) . . . . ? N1C C21C C26C C25C 171.6(6) . . . . ? C22C C21C C26C F26C -177.7(6) . . . . ? N1C C21C C26C F26C -3.6(9) . . . . ? O1C Li1C O1D C1D 141.0(6) . . . . ? O1B Li1C O1D C1D -122.6(6) . . . . ? N1C Li1C O1D C1D 20.6(16) . . . . ? Li1D Li1C O1D C1D 146.6(7) . . . . ? Li1B Li1C O1D C1D -170.0(6) . . . . ? Li1A Li1C O1D C1D -131.2(7) . . . . ? O1C Li1C O1D Li1D -5.6(4) . . . . ? O1B Li1C O1D Li1D 90.8(4) . . . . ? N1C Li1C O1D Li1D -125.9(12) . . . . ? Li1B Li1C O1D Li1D 43.5(4) . . . . ? Li1A Li1C O1D Li1D 82.3(4) . . . . ? O1C Li1C O1D Li1A -87.8(4) . . . . ? O1B Li1C O1D Li1A 8.5(4) . . . . ? N1C Li1C O1D Li1A 151.8(12) . . . . ? Li1D Li1C O1D Li1A -82.3(4) . . . . ? Li1B Li1C O1D Li1A -38.8(4) . . . . ? O1C Li1D O1D C1D -152.2(4) . . . . ? O1A Li1D O1D C1D 115.8(4) . . . . ? N1D Li1D O1D C1D 8.5(6) . . . . ? Li1A Li1D O1D C1D 114.9(5) . . . . ? Li1C Li1D O1D C1D -157.7(5) . . . . ? Li1B Li1D O1D C1D 160.3(4) . . . . ? C1A Li1D O1D C1D 92.7(5) . . . . ? O1C Li1D O1D Li1C 5.5(4) . . . . ? O1A Li1D O1D Li1C -86.4(4) . . . . ? N1D Li1D O1D Li1C 166.2(4) . . . . ? Li1A Li1D O1D Li1C -87.4(4) . . . . ? Li1B Li1D O1D Li1C -42.0(4) . . . . ? C1A Li1D O1D Li1C -109.6(4) . . . . ? O1C Li1D O1D Li1A 93.0(4) . . . . ? O1A Li1D O1D Li1A 1.0(4) . . . . ? N1D Li1D O1D Li1A -106.3(4) . . . . ? Li1C Li1D O1D Li1A 87.4(4) . . . . ? Li1B Li1D O1D Li1A 45.5(4) . . . . ? C1A Li1D O1D Li1A -22.2(4) . . . . ? O1B Li1A O1D C1D 142.4(4) . . . . ? O1A Li1A O1D C1D -123.7(4) . . . . ? N1A Li1A O1D C1D -24.9(6) . . . . ? Li1D Li1A O1D C1D -122.6(5) . . . . ? Li1B Li1A O1D C1D -169.9(4) . . . . ? Li1C Li1A O1D C1D 151.3(5) . . . . ? O1B Li1A O1D Li1C -8.9(4) . . . . ? O1A Li1A O1D Li1C 85.0(4) . . . . ? N1A Li1A O1D Li1C -176.2(4) . . . . ? Li1D Li1A O1D Li1C 86.0(4) . . . . ? Li1B Li1A O1D Li1C 38.8(4) . . . . ? O1B Li1A O1D Li1D -94.9(4) . . . . ? O1A Li1A O1D Li1D -1.0(4) . . . . ? N1A Li1A O1D Li1D 97.8(4) . . . . ? Li1B Li1A O1D Li1D -47.2(4) . . . . ? Li1C Li1A O1D Li1D -86.0(4) . . . . ? O1C Li1D N1D C6D 109.8(14) . . . . ? O1D Li1D N1D C6D -6.3(6) . . . . ? O1A Li1D N1D C6D -106.3(5) . . . . ? Li1A Li1D N1D C6D -56.8(6) . . . . ? Li1C Li1D N1D C6D 9.7(10) . . . . ? Li1B Li1D N1D C6D -112.4(9) . . . . ? C1A Li1D N1D C6D -117.1(5) . . . . ? O1C Li1D N1D C21D -72.6(15) . . . . ? O1D Li1D N1D C21D 171.3(4) . . . . ? O1A Li1D N1D C21D 71.3(5) . . . . ? Li1A Li1D N1D C21D 120.8(5) . . . . ? Li1C Li1D N1D C21D -172.7(6) . . . . ? Li1B Li1D N1D C21D 65.2(10) . . . . ? C1A Li1D N1D C21D 60.5(5) . . . . ? Li1C O1D C1D C5D 35.4(10) . . . . ? Li1D O1D C1D C5D 174.6(5) . . . . ? Li1A O1D C1D C5D -88.5(6) . . . . ? Li1C O1D C1D C2D -148.2(6) . . . . ? Li1D O1D C1D C2D -9.1(7) . . . . ? Li1A O1D C1D C2D 87.8(6) . . . . ? Li1C O1D C1D Fe1D -58.0(9) . . . . ? Li1D O1D C1D Fe1D 81.1(6) . . . . ? Li1A O1D C1D Fe1D 178.1(4) . . . . ? C10D Fe1D C1D O1D 51.9(6) . . . . ? C3D Fe1D C1D O1D -157.3(5) . . . . ? C12D Fe1D C1D O1D -59.9(9) . . . . ? C4D Fe1D C1D O1D 159.4(5) . . . . ? C13D Fe1D C1D O1D -29.5(6) . . . . ? C2D Fe1D C1D O1D -118.9(6) . . . . ? C14D Fe1D C1D O1D 11.9(6) . . . . ? C11D Fe1D C1D O1D 77.1(12) . . . . ? C5D Fe1D C1D O1D 121.7(6) . . . . ? C10D Fe1D C1D C5D -69.8(4) . . . . ? C3D Fe1D C1D C5D 81.0(3) . . . . ? C12D Fe1D C1D C5D 178.4(6) . . . . ? C4D Fe1D C1D C5D 37.7(3) . . . . ? C13D Fe1D C1D C5D -151.2(4) . . . . ? C2D Fe1D C1D C5D 119.4(4) . . . . ? C14D Fe1D C1D C5D -109.8(4) . . . . ? C11D Fe1D C1D C5D -44.6(11) . . . . ? C10D Fe1D C1D C2D 170.8(4) . . . . ? C3D Fe1D C1D C2D -38.4(3) . . . . ? C12D Fe1D C1D C2D 58.9(7) . . . . ? C4D Fe1D C1D C2D -81.8(3) . . . . ? C13D Fe1D C1D C2D 89.3(4) . . . . ? C14D Fe1D C1D C2D 130.7(4) . . . . ? C11D Fe1D C1D C2D -164.1(10) . . . . ? C5D Fe1D C1D C2D -119.4(4) . . . . ? O1D C1D C2D C6D 4.9(9) . . . . ? C5D C1D C2D C6D -178.1(5) . . . . ? Fe1D C1D C2D C6D -121.0(6) . . . . ? O1D C1D C2D C3D -175.4(5) . . . . ? C5D C1D C2D C3D 1.6(6) . . . . ? Fe1D C1D C2D C3D 58.7(4) . . . . ? O1D C1D C2D Fe1D 125.9(5) . . . . ? C5D C1D C2D Fe1D -57.1(3) . . . . ? C10D Fe1D C2D C6D 93.3(12) . . . . ? C3D Fe1D C2D C6D -117.7(6) . . . . ? C12D Fe1D C2D C6D -30.8(6) . . . . ? C4D Fe1D C2D C6D -155.6(5) . . . . ? C13D Fe1D C2D C6D 12.7(5) . . . . ? C14D Fe1D C2D C6D 54.2(6) . . . . ? C11D Fe1D C2D C6D -67.6(9) . . . . ? C5D Fe1D C2D C6D 160.2(5) . . . . ? C1D Fe1D C2D C6D 123.2(6) . . . . ? C10D Fe1D C2D C3D -149.1(11) . . . . ? C12D Fe1D C2D C3D 86.9(5) . . . . ? C4D Fe1D C2D C3D -37.9(3) . . . . ? C13D Fe1D C2D C3D 130.3(4) . . . . ? C14D Fe1D C2D C3D 171.8(4) . . . . ? C11D Fe1D C2D C3D 50.1(9) . . . . ? C5D Fe1D C2D C3D -82.2(4) . . . . ? C1D Fe1D C2D C3D -119.2(5) . . . . ? C10D Fe1D C2D C1D -29.9(12) . . . . ? C3D Fe1D C2D C1D 119.2(5) . . . . ? C12D Fe1D C2D C1D -153.9(4) . . . . ? C4D Fe1D C2D C1D 81.3(3) . . . . ? C13D Fe1D C2D C1D -110.5(3) . . . . ? C14D Fe1D C2D C1D -69.0(4) . . . . ? C11D Fe1D C2D C1D 169.3(7) . . . . ? C5D Fe1D C2D C1D 37.0(3) . . . . ? C6D C2D C3D C4D 179.2(5) . . . . ? C1D C2D C3D C4D -0.4(6) . . . . ? Fe1D C2D C3D C4D 60.7(4) . . . . ? C6D C2D C3D Fe1D 118.5(5) . . . . ? C1D C2D C3D Fe1D -61.2(4) . . . . ? C10D Fe1D C3D C4D 46.2(7) . . . . ? C12D Fe1D C3D C4D 127.3(5) . . . . ? C13D Fe1D C3D C4D 168.5(4) . . . . ? C2D Fe1D C3D C4D -118.0(5) . . . . ? C14D Fe1D C3D C4D -154.0(14) . . . . ? C11D Fe1D C3D C4D 84.1(5) . . . . ? C5D Fe1D C3D C4D -37.4(3) . . . . ? C1D Fe1D C3D C4D -80.3(3) . . . . ? C10D Fe1D C3D C2D 164.2(6) . . . . ? C12D Fe1D C3D C2D -114.7(5) . . . . ? C4D Fe1D C3D C2D 118.0(5) . . . . ? C13D Fe1D C3D C2D -73.5(5) . . . . ? C14D Fe1D C3D C2D -36.1(15) . . . . ? C11D Fe1D C3D C2D -157.9(5) . . . . ? C5D Fe1D C3D C2D 80.5(3) . . . . ? C1D Fe1D C3D C2D 37.7(3) . . . . ? C2D C3D C4D C5D -0.9(7) . . . . ? Fe1D C3D C4D C5D 59.6(4) . . . . ? C2D C3D C4D Fe1D -60.5(4) . . . . ? C10D Fe1D C4D C3D -156.5(4) . . . . ? C12D Fe1D C4D C3D -75.4(6) . . . . ? C13D Fe1D C4D C3D -51.2(17) . . . . ? C2D Fe1D C4D C3D 39.3(3) . . . . ? C14D Fe1D C4D C3D 170.8(5) . . . . ? C11D Fe1D C4D C3D -114.0(5) . . . . ? C5D Fe1D C4D C3D 120.2(5) . . . . ? C1D Fe1D C4D C3D 83.5(3) . . . . ? C10D Fe1D C4D C5D 83.2(4) . . . . ? C3D Fe1D C4D C5D -120.2(5) . . . . ? C12D Fe1D C4D C5D 164.4(5) . . . . ? C13D Fe1D C4D C5D -171.4(15) . . . . ? C2D Fe1D C4D C5D -81.0(3) . . . . ? C14D Fe1D C4D C5D 50.6(7) . . . . ? C11D Fe1D C4D C5D 125.7(5) . . . . ? C1D Fe1D C4D C5D -36.7(3) . . . . ? O1D C1D C5D C4D 174.8(5) . . . . ? C2D C1D C5D C4D -2.1(6) . . . . ? Fe1D C1D C5D C4D -58.4(4) . . . . ? O1D C1D C5D Fe1D -126.8(5) . . . . ? C2D C1D C5D Fe1D 56.3(3) . . . . ? C3D C4D C5D C1D 1.9(6) . . . . ? Fe1D C4D C5D C1D 60.7(4) . . . . ? C3D C4D C5D Fe1D -58.7(4) . . . . ? C10D Fe1D C5D C1D 127.5(4) . . . . ? C3D Fe1D C5D C1D -83.1(3) . . . . ? C12D Fe1D C5D C1D -177.1(12) . . . . ? C4D Fe1D C5D C1D -120.0(5) . . . . ? C13D Fe1D C5D C1D 56.8(7) . . . . ? C2D Fe1D C5D C1D -38.0(3) . . . . ? C14D Fe1D C5D C1D 86.1(4) . . . . ? C11D Fe1D C5D C1D 165.3(5) . . . . ? C10D Fe1D C5D C4D -112.5(4) . . . . ? C3D Fe1D C5D C4D 36.9(3) . . . . ? C12D Fe1D C5D C4D -57.1(13) . . . . ? C13D Fe1D C5D C4D 176.8(6) . . . . ? C2D Fe1D C5D C4D 82.0(4) . . . . ? C14D Fe1D C5D C4D -153.9(4) . . . . ? C11D Fe1D C5D C4D -74.7(6) . . . . ? C1D Fe1D C5D C4D 120.0(5) . . . . ? C21D N1D C6D C2D -173.4(5) . . . . ? Li1D N1D C6D C2D 4.2(8) . . . . ? C3D C2D C6D N1D 178.2(5) . . . . ? C1D C2D C6D N1D -2.2(9) . . . . ? Fe1D C2D C6D N1D -95.8(6) . . . . ? C3D Fe1D C10D C14D 174.2(5) . . . . ? C12D Fe1D C10D C14D 80.7(5) . . . . ? C4D Fe1D C10D C14D -154.4(4) . . . . ? C13D Fe1D C10D C14D 37.1(5) . . . . ? C2D Fe1D C10D C14D -49.7(13) . . . . ? C11D Fe1D C10D C14D 117.7(8) . . . . ? C5D Fe1D C10D C14D -111.9(5) . . . . ? C1D Fe1D C10D C14D -73.3(5) . . . . ? C3D Fe1D C10D C11D 56.5(9) . . . . ? C12D Fe1D C10D C11D -37.0(5) . . . . ? C4D Fe1D C10D C11D 87.9(6) . . . . ? C13D Fe1D C10D C11D -80.7(6) . . . . ? C2D Fe1D C10D C11D -167.4(10) . . . . ? C14D Fe1D C10D C11D -117.7(8) . . . . ? C5D Fe1D C10D C11D 130.3(6) . . . . ? C1D Fe1D C10D C11D 169.0(5) . . . . ? C14D C10D C11D C12D -3.7(9) . . . . ? Fe1D C10D C11D C12D 58.3(6) . . . . ? C14D C10D C11D Fe1D -62.1(5) . . . . ? C10D Fe1D C11D C12D -119.6(8) . . . . ? C3D Fe1D C11D C12D 88.7(6) . . . . ? C4D Fe1D C11D C12D 131.5(5) . . . . ? C13D Fe1D C11D C12D -37.9(5) . . . . ? C2D Fe1D C11D C12D 52.7(10) . . . . ? C14D Fe1D C11D C12D -81.3(6) . . . . ? C5D Fe1D C11D C12D 173.3(5) . . . . ? C1D Fe1D C11D C12D -152.3(9) . . . . ? C3D Fe1D C11D C10D -151.7(5) . . . . ? C12D Fe1D C11D C10D 119.6(8) . . . . ? C4D Fe1D C11D C10D -109.0(5) . . . . ? C13D Fe1D C11D C10D 81.6(6) . . . . ? C2D Fe1D C11D C10D 172.3(6) . . . . ? C14D Fe1D C11D C10D 38.3(5) . . . . ? C5D Fe1D C11D C10D -67.1(6) . . . . ? C1D Fe1D C11D C10D -32.7(13) . . . . ? C10D C11D C12D C13D 2.9(9) . . . . ? Fe1D C11D C12D C13D 60.8(5) . . . . ? C10D C11D C12D Fe1D -57.9(6) . . . . ? C10D Fe1D C12D C11D 37.3(6) . . . . ? C3D Fe1D C12D C11D -110.7(6) . . . . ? C4D Fe1D C12D C11D -68.3(7) . . . . ? C13D Fe1D C12D C11D 118.6(8) . . . . ? C2D Fe1D C12D C11D -156.4(5) . . . . ? C14D Fe1D C12D C11D 80.9(6) . . . . ? C5D Fe1D C12D C11D -22.2(15) . . . . ? C1D Fe1D C12D C11D 162.0(7) . . . . ? C10D Fe1D C12D C13D -81.4(6) . . . . ? C3D Fe1D C12D C13D 130.7(5) . . . . ? C4D Fe1D C12D C13D 173.0(5) . . . . ? C2D Fe1D C12D C13D 85.0(6) . . . . ? C14D Fe1D C12D C13D -37.7(5) . . . . ? C11D Fe1D C12D C13D -118.6(8) . . . . ? C5D Fe1D C12D C13D -140.9(11) . . . . ? C1D Fe1D C12D C13D 43.4(10) . . . . ? C11D C12D C13D C14D -1.0(9) . . . . ? Fe1D C12D C13D C14D 60.4(5) . . . . ? C11D C12D C13D Fe1D -61.3(6) . . . . ? C10D Fe1D C13D C14D -37.3(5) . . . . ? C3D Fe1D C13D C14D 169.7(4) . . . . ? C12D Fe1D C13D C14D -118.3(8) . . . . ? C4D Fe1D C13D C14D -147.4(15) . . . . ? C2D Fe1D C13D C14D 126.4(5) . . . . ? C11D Fe1D C13D C14D -80.8(6) . . . . ? C5D Fe1D C13D C14D 43.8(8) . . . . ? C1D Fe1D C13D C14D 81.7(5) . . . . ? C10D Fe1D C13D C12D 81.0(6) . . . . ? C3D Fe1D C13D C12D -72.0(7) . . . . ? C4D Fe1D C13D C12D -29.1(19) . . . . ? C2D Fe1D C13D C12D -115.3(6) . . . . ? C14D Fe1D C13D C12D 118.3(8) . . . . ? C11D Fe1D C13D C12D 37.5(6) . . . . ? C5D Fe1D C13D C12D 162.1(6) . . . . ? C1D Fe1D C13D C12D -160.0(6) . . . . ? C12D C13D C14D C10D -1.4(8) . . . . ? Fe1D C13D C14D C10D 58.5(5) . . . . ? C12D C13D C14D Fe1D -59.8(5) . . . . ? C11D C10D C14D C13D 3.2(8) . . . . ? Fe1D C10D C14D C13D -59.2(5) . . . . ? C11D C10D C14D Fe1D 62.4(5) . . . . ? C10D Fe1D C14D C13D 119.6(7) . . . . ? C3D Fe1D C14D C13D -45.0(16) . . . . ? C12D Fe1D C14D C13D 38.1(5) . . . . ? C4D Fe1D C14D C13D 168.5(5) . . . . ? C2D Fe1D C14D C13D -75.3(5) . . . . ? C11D Fe1D C14D C13D 81.4(6) . . . . ? C5D Fe1D C14D C13D -157.3(4) . . . . ? C1D Fe1D C14D C13D -115.2(5) . . . . ? C3D Fe1D C14D C10D -164.5(13) . . . . ? C12D Fe1D C14D C10D -81.5(6) . . . . ? C4D Fe1D C14D C10D 48.9(7) . . . . ? C13D Fe1D C14D C10D -119.6(7) . . . . ? C2D Fe1D C14D C10D 165.1(5) . . . . ? C11D Fe1D C14D C10D -38.2(6) . . . . ? C5D Fe1D C14D C10D 83.2(5) . . . . ? C1D Fe1D C14D C10D 125.2(5) . . . . ? C6D N1D C21D C26D -146.6(5) . . . . ? Li1D N1D C21D C26D 35.8(7) . . . . ? C6D N1D C21D C22D 41.6(8) . . . . ? Li1D N1D C21D C22D -136.1(5) . . . . ? C26D C21D C22D F22D -175.2(5) . . . . ? N1D C21D C22D F22D -3.2(8) . . . . ? C26D C21D C22D C23D 2.4(8) . . . . ? N1D C21D C22D C23D 174.4(5) . . . . ? F22D C22D C23D F23D 0.5(8) . . . . ? C21D C22D C23D F23D -177.3(5) . . . . ? F22D C22D C23D C24D 176.4(5) . . . . ? C21D C22D C23D C24D -1.3(9) . . . . ? F23D C23D C24D F24D -5.5(9) . . . . ? C22D C23D C24D F24D 178.6(5) . . . . ? F23D C23D C24D C25D 176.4(5) . . . . ? C22D C23D C24D C25D 0.5(9) . . . . ? F24D C24D C25D F25D 0.6(9) . . . . ? C23D C24D C25D F25D 178.7(6) . . . . ? F24D C24D C25D C26D -179.0(5) . . . . ? C23D C24D C25D C26D -0.9(9) . . . . ? F25D C25D C26D F26D 4.0(9) . . . . ? C24D C25D C26D F26D -176.4(5) . . . . ? F25D C25D C26D C21D -177.4(5) . . . . ? C24D C25D C26D C21D 2.2(9) . . . . ? N1D C21D C26D F26D 3.2(8) . . . . ? C22D C21D C26D F26D 175.7(5) . . . . ? N1D C21D C26D C25D -175.4(5) . . . . ? C22D C21D C26D C25D -2.9(8) . . . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.825 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.071 # Attachment '5a_rev.cif' data_erk4300 _database_code_depnum_ccdc_archive 'CCDC 714226' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '3 (C46 H52 Cl2 Fe2 N2 O2 Ti), C7H8' _chemical_formula_sum 'C48.33 H54.67 Cl2 Fe2 N2 O2 Ti' _chemical_formula_weight 926.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21212 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 15.3532(2) _cell_length_b 31.8628(6) _cell_length_c 14.3849(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7037.03(19) _cell_formula_units_Z 6 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 9419 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 28.28 _exptl_crystal_description block _exptl_crystal_colour Black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.311 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2896 _exptl_absorpt_coefficient_mu 0.929 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7077 _exptl_absorpt_correction_T_max 0.8010 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31187 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_av_sigmaI/netI 0.0751 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 25.00 _reflns_number_total 12364 _reflns_number_gt 8419 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.029(19) _refine_ls_number_reflns 12364 _refine_ls_number_parameters 766 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0964 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1525 _refine_ls_wR_factor_gt 0.1300 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ti1 Ti 1.0000 0.0000 -0.43864(10) 0.0406(3) Uani 1 2 d S . . Cl11 Cl 0.90975(10) 0.02798(5) -0.55348(10) 0.0529(4) Uani 1 1 d . . . Fe1 Fe 0.90380(6) 0.12760(3) -0.35881(6) 0.0543(2) Uani 1 1 d . . . O1A O 0.9405(3) 0.03125(13) -0.3507(3) 0.0505(10) Uani 1 1 d . . . N1A N 1.0965(3) 0.05407(15) -0.4392(3) 0.0434(11) Uani 1 1 d . . . C1A C 0.8162(5) 0.1210(2) -0.4652(4) 0.0646(19) Uani 1 1 d . . . H1A H 0.7909 0.0958 -0.4860 0.078 Uiso 1 1 calc R . . C2A C 0.7829(5) 0.1476(3) -0.3964(5) 0.081(2) Uani 1 1 d . . . H2A H 0.7312 0.1432 -0.3627 0.097 Uiso 1 1 calc R . . C3A C 0.8386(7) 0.1817(3) -0.3858(7) 0.099(3) Uani 1 1 d . . . H3A H 0.8317 0.2040 -0.3436 0.119 Uiso 1 1 calc R . . C4A C 0.9076(6) 0.1769(3) -0.4502(7) 0.097(3) Uani 1 1 d . . . H4A H 0.9540 0.1956 -0.4598 0.117 Uiso 1 1 calc R . . C5A C 0.8934(5) 0.1386(3) -0.4972(5) 0.077(2) Uani 1 1 d . . . H5A H 0.9301 0.1270 -0.5427 0.092 Uiso 1 1 calc R . . C10A C 0.9467(4) 0.06884(19) -0.3121(4) 0.0466(15) Uani 1 1 d . . . C11A C 0.8894(5) 0.0880(2) -0.2465(4) 0.0617(18) Uani 1 1 d . . . H11A H 0.8362 0.0772 -0.2247 0.074 Uiso 1 1 calc R . . C12A C 0.9288(5) 0.1267(2) -0.2207(5) 0.073(2) Uani 1 1 d . . . H12A H 0.9068 0.1453 -0.1757 0.088 Uiso 1 1 calc R . . C13A C 1.0065(4) 0.1332(2) -0.2729(5) 0.0670(19) Uani 1 1 d . . . H13A H 1.0432 0.1568 -0.2707 0.080 Uiso 1 1 calc R . . C14A C 1.0174(4) 0.09666(19) -0.3292(4) 0.0482(15) Uani 1 1 d . . . C15A C 1.0849(4) 0.0877(2) -0.3922(4) 0.0509(16) Uani 1 1 d . . . H15A H 1.1264 0.1090 -0.4009 0.061 Uiso 1 1 calc R . . C16A C 1.1795(4) 0.05401(19) -0.4886(5) 0.0509(16) Uani 1 1 d . . . C17A C 1.2547(4) 0.0429(2) -0.4413(5) 0.0618(18) Uani 1 1 d . . . C18A C 1.3344(5) 0.0473(2) -0.4889(6) 0.072(2) Uani 1 1 d . . . H18A H 1.3864 0.0400 -0.4586 0.086 Uiso 1 1 calc R . . C19A C 1.3379(5) 0.0618(3) -0.5763(7) 0.090(3) Uani 1 1 d . . . H19A H 1.3920 0.0650 -0.6061 0.108 Uiso 1 1 calc R . . C20A C 1.2627(5) 0.0719(2) -0.6222(6) 0.071(2) Uani 1 1 d . . . H20A H 1.2660 0.0813 -0.6840 0.086 Uiso 1 1 calc R . . C21A C 1.1811(4) 0.06849(19) -0.5796(5) 0.0545(17) Uani 1 1 d . . . C22A C 1.2542(4) 0.0263(3) -0.3446(5) 0.075(2) Uani 1 1 d . . . H22A H 1.1927 0.0222 -0.3262 0.090 Uiso 1 1 calc R . . C23A C 1.2945(7) 0.0576(4) -0.2764(7) 0.134(4) Uani 1 1 d . . . H23A H 1.2952 0.0455 -0.2145 0.201 Uiso 1 1 calc R . . H23B H 1.2603 0.0832 -0.2759 0.201 Uiso 1 1 calc R . . H23C H 1.3537 0.0640 -0.2954 0.201 Uiso 1 1 calc R . . C24A C 1.2992(6) -0.0150(3) -0.3367(7) 0.113(3) Uani 1 1 d . . . H24A H 1.2811 -0.0330 -0.3875 0.170 Uiso 1 1 calc R . . H24B H 1.2839 -0.0281 -0.2780 0.170 Uiso 1 1 calc R . . H24C H 1.3617 -0.0108 -0.3395 0.170 Uiso 1 1 calc R . . C25A C 1.1005(4) 0.0801(2) -0.6316(4) 0.0610(17) Uani 1 1 d . . . H25A H 1.0505 0.0690 -0.5957 0.073 Uiso 1 1 calc R . . C26A C 1.0960(6) 0.0607(3) -0.7278(5) 0.095(3) Uani 1 1 d . . . H26A H 1.1444 0.0708 -0.7650 0.142 Uiso 1 1 calc R . . H26B H 1.0416 0.0684 -0.7573 0.142 Uiso 1 1 calc R . . H26C H 1.0994 0.0304 -0.7226 0.142 Uiso 1 1 calc R . . C27A C 1.0889(5) 0.1275(2) -0.6380(6) 0.088(2) Uani 1 1 d . . . H27A H 1.0893 0.1395 -0.5760 0.133 Uiso 1 1 calc R . . H27B H 1.0338 0.1338 -0.6679 0.133 Uiso 1 1 calc R . . H27C H 1.1361 0.1395 -0.6741 0.133 Uiso 1 1 calc R . . Ti2 Ti 1.11602(6) 0.29694(3) -0.14071(6) 0.0342(2) Uani 1 1 d . . . Cl21 Cl 1.04965(10) 0.23926(5) -0.20988(10) 0.0512(4) Uani 1 1 d . . . Cl22 Cl 1.21767(9) 0.25457(5) -0.06590(10) 0.0540(4) Uani 1 1 d . . . Fe2 Fe 0.86167(5) 0.36743(3) -0.09200(6) 0.0516(2) Uani 1 1 d . . . O1B O 1.0267(2) 0.33196(12) -0.1835(2) 0.0435(10) Uani 1 1 d . . . N1B N 1.0301(3) 0.28622(14) -0.0172(3) 0.0337(10) Uani 1 1 d . . . C1B C 0.9377(5) 0.4107(2) -0.0282(6) 0.076(2) Uani 1 1 d . . . H1B H 0.9989 0.4112 -0.0297 0.091 Uiso 1 1 calc R . . C2B C 0.8868(5) 0.3904(3) 0.0383(5) 0.078(2) Uani 1 1 d . . . H2B H 0.9077 0.3752 0.0896 0.094 Uiso 1 1 calc R . . C3B C 0.7977(5) 0.3967(3) 0.0154(6) 0.084(2) Uani 1 1 d . . . H3B H 0.7488 0.3863 0.0473 0.101 Uiso 1 1 calc R . . C4B C 0.7982(5) 0.4224(3) -0.0673(6) 0.089(3) Uani 1 1 d . . . H4B H 0.7487 0.4322 -0.0990 0.107 Uiso 1 1 calc R . . C5B C 0.8830(5) 0.4299(3) -0.0917(6) 0.081(2) Uani 1 1 d . . . H5B H 0.9011 0.4457 -0.1435 0.097 Uiso 1 1 calc R . . C10B C 0.9406(3) 0.32904(19) -0.1739(4) 0.0432(14) Uani 1 1 d . . . C11B C 0.8755(4) 0.3477(2) -0.2270(4) 0.0544(16) Uani 1 1 d . . . H11B H 0.8843 0.3656 -0.2782 0.065 Uiso 1 1 calc R . . C12B C 0.7941(4) 0.3352(2) -0.1911(4) 0.0615(19) Uani 1 1 d . . . H12B H 0.7397 0.3426 -0.2161 0.074 Uiso 1 1 calc R . . C13B C 0.8070(4) 0.3099(2) -0.1117(4) 0.0544(17) Uani 1 1 d . . . H13B H 0.7636 0.2979 -0.0741 0.065 Uiso 1 1 calc R . . C14B C 0.9003(3) 0.30624(18) -0.0996(4) 0.0426(14) Uani 1 1 d . . . C15B C 0.9469(3) 0.28924(17) -0.0225(4) 0.0358(12) Uani 1 1 d . . . H15B H 0.9142 0.2795 0.0283 0.043 Uiso 1 1 calc R . . C16B C 1.0622(3) 0.26836(18) 0.0710(3) 0.0365(13) Uani 1 1 d . . . C17B C 1.0515(3) 0.22544(18) 0.0865(4) 0.0393(13) Uani 1 1 d . . . C18B C 1.0845(4) 0.2102(2) 0.1723(4) 0.0523(16) Uani 1 1 d . . . H18B H 1.0788 0.1815 0.1861 0.063 Uiso 1 1 calc R . . C19B C 1.1244(4) 0.2357(3) 0.2353(4) 0.0602(18) Uani 1 1 d . . . H19B H 1.1465 0.2244 0.2909 0.072 Uiso 1 1 calc R . . C20B C 1.1324(4) 0.2777(3) 0.2180(4) 0.0595(19) Uani 1 1 d . . . H20B H 1.1591 0.2949 0.2628 0.071 Uiso 1 1 calc R . . C21B C 1.1020(3) 0.29588(19) 0.1352(4) 0.0431(14) Uani 1 1 d . . . C22B C 1.0102(4) 0.19549(19) 0.0200(4) 0.0477(15) Uani 1 1 d . . . H22B H 0.9940 0.2113 -0.0367 0.057 Uiso 1 1 calc R . . C23B C 1.0733(4) 0.1603(2) -0.0088(5) 0.0619(18) Uani 1 1 d . . . H23D H 1.1249 0.1726 -0.0367 0.093 Uiso 1 1 calc R . . H23E H 1.0450 0.1420 -0.0534 0.093 Uiso 1 1 calc R . . H23F H 1.0898 0.1442 0.0457 0.093 Uiso 1 1 calc R . . C24B C 0.9270(4) 0.1758(3) 0.0599(5) 0.075(2) Uani 1 1 d . . . H24D H 0.9401 0.1624 0.1187 0.112 Uiso 1 1 calc R . . H24E H 0.9045 0.1551 0.0166 0.112 Uiso 1 1 calc R . . H24F H 0.8836 0.1976 0.0695 0.112 Uiso 1 1 calc R . . C25B C 1.1126(4) 0.3421(2) 0.1202(4) 0.0568(17) Uani 1 1 d . . . H25B H 1.0856 0.3494 0.0599 0.068 Uiso 1 1 calc R . . C26B C 1.2089(5) 0.3544(3) 0.1164(5) 0.085(3) Uani 1 1 d . . . H26D H 1.2379 0.3449 0.1725 0.128 Uiso 1 1 calc R . . H26E H 1.2139 0.3847 0.1118 0.128 Uiso 1 1 calc R . . H26F H 1.2360 0.3415 0.0627 0.128 Uiso 1 1 calc R . . C27B C 1.0647(5) 0.3669(2) 0.1978(5) 0.082(2) Uani 1 1 d . . . H27D H 1.0047 0.3575 0.2016 0.123 Uiso 1 1 calc R . . H27E H 1.0660 0.3966 0.1835 0.123 Uiso 1 1 calc R . . H27F H 1.0934 0.3620 0.2569 0.123 Uiso 1 1 calc R . . Fe3 Fe 1.20924(6) 0.42245(3) -0.22783(7) 0.0559(3) Uani 1 1 d . . . O1C O 1.1772(2) 0.34434(12) -0.1066(2) 0.0445(10) Uani 1 1 d . . . N1C N 1.1902(3) 0.30228(14) -0.2762(3) 0.0351(10) Uani 1 1 d . . . C1C C 1.1105(6) 0.4623(3) -0.1985(7) 0.099(3) Uani 1 1 d . . . H1C H 1.0931 0.4697 -0.1380 0.119 Uiso 1 1 calc R . . C2C C 1.0790(5) 0.4285(3) -0.2515(9) 0.104(3) Uani 1 1 d . . . H2C H 1.0359 0.4093 -0.2332 0.125 Uiso 1 1 calc R . . C3C C 1.1227(6) 0.4287(3) -0.3353(7) 0.092(3) Uani 1 1 d . . . H3C H 1.1141 0.4094 -0.3840 0.111 Uiso 1 1 calc R . . C4C C 1.1811(6) 0.4615(3) -0.3366(6) 0.082(2) Uani 1 1 d . . . H4C H 1.2196 0.4681 -0.3853 0.099 Uiso 1 1 calc R . . C5C C 1.1733(5) 0.4831(2) -0.2538(6) 0.085(3) Uani 1 1 d . . . H5C H 1.2043 0.5074 -0.2371 0.102 Uiso 1 1 calc R . . C10C C 1.2339(4) 0.37073(18) -0.1441(4) 0.0453(14) Uani 1 1 d . . . C11C C 1.2700(4) 0.4076(2) -0.1064(5) 0.0648(19) Uani 1 1 d . . . H11C H 1.2568 0.4194 -0.0482 0.078 Uiso 1 1 calc R . . C12C C 1.3307(4) 0.4239(2) -0.1732(5) 0.068(2) Uani 1 1 d . . . H12C H 1.3658 0.4478 -0.1652 0.082 Uiso 1 1 calc R . . C13C C 1.3290(4) 0.3990(2) -0.2503(5) 0.0574(18) Uani 1 1 d . . . H13C H 1.3617 0.4031 -0.3048 0.069 Uiso 1 1 calc R . . C14C C 1.2684(3) 0.36558(18) -0.2337(4) 0.0434(14) Uani 1 1 d . . . C15C C 1.2436(3) 0.33266(18) -0.2956(4) 0.0411(14) Uani 1 1 d . . . H15C H 1.2680 0.3330 -0.3555 0.049 Uiso 1 1 calc R . . C16C C 1.1838(3) 0.27156(18) -0.3521(3) 0.0398(14) Uani 1 1 d . . . C17C C 1.1196(4) 0.2782(2) -0.4202(4) 0.0526(16) Uani 1 1 d . . . C18C C 1.1195(5) 0.2495(3) -0.4954(5) 0.081(2) Uani 1 1 d . . . H18C H 1.0774 0.2522 -0.5425 0.097 Uiso 1 1 calc R . . C19C C 1.1794(5) 0.2181(3) -0.5004(5) 0.081(2) Uani 1 1 d . . . H19C H 1.1794 0.2004 -0.5528 0.097 Uiso 1 1 calc R . . C20C C 1.2406(5) 0.2112(2) -0.4309(4) 0.068(2) Uani 1 1 d . . . H20C H 1.2793 0.1884 -0.4343 0.082 Uiso 1 1 calc R . . C21C C 1.2431(3) 0.2392(2) -0.3553(4) 0.0474(15) Uani 1 1 d . . . C22C C 1.0516(4) 0.3128(2) -0.4185(4) 0.0576(18) Uani 1 1 d . . . H22C H 1.0598 0.3293 -0.3607 0.069 Uiso 1 1 calc R . . C23C C 1.0625(5) 0.3424(3) -0.5006(5) 0.086(3) Uani 1 1 d . . . H23G H 1.1200 0.3549 -0.4987 0.129 Uiso 1 1 calc R . . H23H H 1.0187 0.3643 -0.4974 0.129 Uiso 1 1 calc R . . H23I H 1.0556 0.3268 -0.5580 0.129 Uiso 1 1 calc R . . C24C C 0.9596(4) 0.2950(3) -0.4180(5) 0.074(2) Uani 1 1 d . . . H24G H 0.9502 0.2788 -0.4741 0.111 Uiso 1 1 calc R . . H24H H 0.9179 0.3178 -0.4154 0.111 Uiso 1 1 calc R . . H24I H 0.9522 0.2771 -0.3641 0.111 Uiso 1 1 calc R . . C25C C 1.3115(4) 0.2329(2) -0.2814(4) 0.0592(17) Uani 1 1 d . . . H25C H 1.2982 0.2526 -0.2301 0.071 Uiso 1 1 calc R . . C26C C 1.3072(7) 0.1883(3) -0.2416(6) 0.105(3) Uani 1 1 d . . . H26G H 1.3254 0.1684 -0.2887 0.157 Uiso 1 1 calc R . . H26H H 1.2480 0.1822 -0.2226 0.157 Uiso 1 1 calc R . . H26I H 1.3456 0.1862 -0.1882 0.157 Uiso 1 1 calc R . . C27C C 1.4017(4) 0.2436(3) -0.3171(5) 0.100(3) Uani 1 1 d . . . H27G H 1.4181 0.2239 -0.3653 0.149 Uiso 1 1 calc R . . H27H H 1.4432 0.2421 -0.2664 0.149 Uiso 1 1 calc R . . H27I H 1.4014 0.2718 -0.3426 0.149 Uiso 1 1 calc R . . C101 C 0.985(3) 1.0218(12) -0.1235(14) 0.376(14) Uiso 0.50 1 d PGD A -1 H101 H 0.9611 1.0366 -0.1741 0.452 Uiso 0.50 1 calc PR A -1 C102 C 1.070(3) 1.0293(13) -0.096(3) 0.376(14) Uiso 0.50 1 d PGD A -1 H102 H 1.1041 1.0491 -0.1273 0.452 Uiso 0.50 1 calc PR A -1 C103 C 1.105(2) 1.0074(14) -0.021(3) 0.376(14) Uiso 0.50 1 d PGD A -1 H103 H 1.1623 1.0124 -0.0017 0.452 Uiso 0.50 1 calc PR A -1 C104 C 1.054(3) 0.9781(12) 0.0264(19) 0.376(14) Uiso 0.50 1 d PGD A -1 H104 H 1.0776 0.9633 0.0770 0.452 Uiso 0.50 1 calc PR A -1 C105 C 0.969(3) 0.9706(9) -0.0016(18) 0.376(14) Uiso 0.50 1 d PGD A -1 H105 H 0.9347 0.9508 0.0302 0.452 Uiso 0.50 1 calc PR A -1 C106 C 0.934(2) 0.9925(10) -0.0765(16) 0.376(14) Uiso 0.50 1 d PGD A -1 C107 C 0.841(2) 0.9883(15) -0.099(3) 0.376(14) Uiso 0.50 1 d PD A -1 H10A H 0.8270 1.0059 -0.1517 0.565 Uiso 0.50 1 calc PR A -1 H10B H 0.8064 0.9969 -0.0457 0.565 Uiso 0.50 1 calc PR A -1 H10C H 0.8281 0.9593 -0.1139 0.565 Uiso 0.50 1 calc PR A -1 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 Ti1 0.0449(8) 0.0363(9) 0.0405(8) 0.000 0.000 -0.0008(7) Cl11 0.0554(9) 0.0497(9) 0.0535(8) 0.0091(7) -0.0074(8) -0.0028(7) Fe1 0.0607(6) 0.0498(6) 0.0525(5) -0.0093(5) 0.0033(5) 0.0086(5) O1A 0.059(3) 0.045(3) 0.048(2) -0.001(2) 0.013(2) -0.001(2) N1A 0.046(3) 0.039(3) 0.045(3) -0.004(2) 0.005(2) -0.002(2) C1A 0.059(4) 0.081(6) 0.054(4) -0.003(4) -0.008(4) 0.012(4) C2A 0.063(5) 0.115(7) 0.065(5) 0.002(5) 0.005(4) 0.025(5) C3A 0.113(7) 0.065(6) 0.120(8) -0.011(5) -0.004(6) 0.037(6) C4A 0.101(7) 0.070(6) 0.120(7) 0.026(6) 0.011(6) 0.005(5) C5A 0.090(6) 0.078(6) 0.063(4) 0.012(4) 0.001(4) 0.028(5) C10A 0.055(4) 0.051(4) 0.033(3) -0.004(3) 0.000(3) 0.005(3) C11A 0.057(4) 0.081(5) 0.047(4) -0.008(3) 0.015(3) 0.004(4) C12A 0.083(5) 0.078(5) 0.058(4) -0.031(4) -0.010(4) 0.004(4) C13A 0.053(4) 0.070(5) 0.078(5) -0.031(4) -0.001(4) -0.002(4) C14A 0.049(4) 0.046(4) 0.050(4) -0.016(3) -0.006(3) 0.005(3) C15A 0.053(4) 0.046(4) 0.054(4) -0.001(3) -0.005(3) -0.004(3) C16A 0.052(4) 0.039(4) 0.061(4) -0.007(3) 0.010(3) -0.010(3) C17A 0.054(4) 0.064(5) 0.067(4) -0.016(4) 0.002(4) -0.008(3) C18A 0.052(4) 0.076(6) 0.087(6) -0.007(5) -0.004(4) -0.004(4) C19A 0.059(5) 0.095(7) 0.116(8) -0.019(6) 0.032(5) -0.023(5) C20A 0.064(5) 0.066(5) 0.084(5) -0.007(4) 0.021(4) -0.023(4) C21A 0.059(4) 0.040(4) 0.064(4) -0.009(3) 0.012(4) -0.010(3) C22A 0.052(4) 0.089(6) 0.084(6) -0.004(5) -0.019(4) -0.003(4) C23A 0.143(9) 0.159(11) 0.100(7) -0.002(7) -0.046(7) -0.031(8) C24A 0.097(7) 0.108(8) 0.135(8) 0.023(6) -0.009(6) 0.012(6) C25A 0.063(4) 0.066(5) 0.055(4) 0.016(4) 0.012(4) -0.010(3) C26A 0.086(6) 0.122(8) 0.077(5) -0.012(5) 0.006(5) 0.001(5) C27A 0.096(6) 0.075(6) 0.094(5) 0.026(5) 0.033(5) -0.001(5) Ti2 0.0316(5) 0.0398(6) 0.0313(5) 0.0030(4) -0.0014(4) -0.0038(4) Cl21 0.0576(9) 0.0543(10) 0.0419(8) -0.0021(7) -0.0006(7) -0.0186(8) Cl22 0.0376(7) 0.0808(12) 0.0436(8) 0.0173(8) 0.0002(7) 0.0127(8) Fe2 0.0362(4) 0.0627(6) 0.0558(5) 0.0153(5) 0.0017(4) 0.0066(4) O1B 0.043(2) 0.049(3) 0.039(2) 0.0145(18) 0.0022(18) -0.0010(18) N1B 0.031(2) 0.045(3) 0.025(2) 0.005(2) -0.0023(19) -0.002(2) C1B 0.063(5) 0.068(5) 0.097(6) 0.009(4) -0.003(5) 0.005(4) C2B 0.074(5) 0.092(6) 0.068(5) 0.000(4) -0.005(4) 0.004(5) C3B 0.059(5) 0.111(7) 0.082(5) -0.012(5) 0.021(4) 0.002(5) C4B 0.074(6) 0.094(6) 0.099(6) -0.007(5) -0.014(5) 0.050(5) C5B 0.081(5) 0.077(6) 0.085(5) 0.010(4) 0.014(5) 0.021(4) C10B 0.033(3) 0.050(4) 0.046(3) 0.012(3) -0.011(3) -0.003(3) C11B 0.044(3) 0.072(4) 0.047(3) 0.024(3) -0.001(3) 0.011(3) C12B 0.041(4) 0.078(5) 0.065(4) 0.029(4) -0.015(3) 0.001(3) C13B 0.037(3) 0.068(5) 0.058(4) 0.018(3) -0.003(3) -0.003(3) C14B 0.031(3) 0.047(4) 0.050(3) 0.009(3) -0.005(3) -0.008(3) C15B 0.034(3) 0.038(3) 0.036(3) 0.003(2) 0.000(2) 0.000(2) C16B 0.028(3) 0.055(4) 0.026(3) 0.013(3) 0.002(2) 0.000(2) C17B 0.031(3) 0.052(4) 0.035(3) 0.010(3) 0.003(3) -0.002(3) C18B 0.050(4) 0.063(4) 0.044(3) 0.014(3) -0.003(3) 0.015(3) C19B 0.054(4) 0.089(6) 0.038(3) 0.013(4) -0.009(3) 0.019(4) C20B 0.046(4) 0.102(6) 0.030(3) -0.005(4) -0.009(3) 0.004(4) C21B 0.034(3) 0.062(4) 0.032(3) 0.001(3) 0.001(3) -0.004(3) C22B 0.042(3) 0.052(4) 0.049(3) 0.017(3) 0.001(3) 0.002(3) C23B 0.054(4) 0.064(5) 0.068(4) -0.005(4) -0.004(4) 0.004(3) C24B 0.045(4) 0.090(6) 0.089(5) 0.007(5) 0.002(4) -0.011(4) C25B 0.060(4) 0.070(5) 0.040(3) -0.003(3) -0.009(3) -0.016(3) C26B 0.094(6) 0.103(6) 0.058(4) 0.000(4) -0.021(4) -0.044(5) C27B 0.107(6) 0.071(5) 0.069(5) -0.024(4) -0.014(4) 0.006(5) Fe3 0.0552(5) 0.0431(5) 0.0693(6) 0.0067(5) 0.0096(5) -0.0064(4) O1C 0.044(2) 0.053(3) 0.037(2) -0.0032(18) 0.0043(18) -0.0168(19) N1C 0.030(2) 0.046(3) 0.029(2) 0.001(2) -0.003(2) -0.002(2) C1C 0.082(6) 0.072(6) 0.143(8) 0.024(6) 0.049(6) 0.027(5) C2C 0.063(5) 0.056(6) 0.193(12) 0.035(7) -0.009(6) -0.002(4) C3C 0.089(6) 0.083(7) 0.105(7) 0.014(5) -0.022(6) 0.008(5) C4C 0.090(6) 0.072(6) 0.084(6) 0.021(5) 0.010(5) 0.017(5) C5C 0.086(6) 0.048(5) 0.122(7) 0.016(5) 0.035(5) -0.005(4) C10C 0.043(3) 0.037(3) 0.056(3) 0.004(3) -0.001(3) -0.014(3) C11C 0.059(4) 0.060(5) 0.075(4) -0.005(4) 0.002(4) -0.021(3) C12C 0.055(4) 0.057(5) 0.092(5) -0.002(4) 0.002(4) -0.029(3) C13C 0.051(4) 0.054(4) 0.066(4) -0.005(3) 0.005(3) -0.022(3) C14C 0.037(3) 0.042(4) 0.052(3) 0.003(3) -0.001(3) -0.007(3) C15C 0.035(3) 0.053(4) 0.035(3) 0.001(3) 0.004(3) -0.002(3) C16C 0.039(3) 0.054(4) 0.026(3) -0.002(3) 0.001(3) -0.011(3) C17C 0.047(3) 0.081(5) 0.029(3) -0.004(3) 0.001(3) -0.007(3) C18C 0.064(5) 0.137(7) 0.041(4) -0.011(4) -0.017(4) 0.003(5) C19C 0.073(5) 0.114(7) 0.056(4) -0.035(4) -0.009(4) -0.001(5) C20C 0.073(5) 0.085(5) 0.047(4) -0.021(4) 0.003(4) 0.006(4) C21C 0.040(3) 0.062(4) 0.040(3) -0.003(3) 0.003(3) -0.002(3) C22C 0.047(4) 0.085(5) 0.041(4) 0.000(3) -0.011(3) -0.007(4) C23C 0.082(5) 0.112(7) 0.065(5) 0.031(5) 0.003(4) -0.005(5) C24C 0.062(4) 0.103(6) 0.056(4) -0.005(4) -0.018(4) -0.001(4) C25C 0.061(4) 0.072(5) 0.044(3) -0.012(3) -0.003(3) 0.016(4) C26C 0.147(9) 0.082(6) 0.084(6) -0.007(5) -0.034(6) 0.037(6) C27C 0.048(4) 0.177(10) 0.074(5) -0.022(6) -0.004(4) 0.004(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ti1 O1A 1.850(4) 2_755 ? Ti1 O1A 1.850(4) . ? Ti1 N1A 2.273(5) . ? Ti1 N1A 2.273(5) 2_755 ? Ti1 Cl11 2.3333(17) 2_755 ? Ti1 Cl11 2.3333(17) . ? Fe1 C13A 2.012(7) . ? Fe1 C12A 2.024(7) . ? Fe1 C5A 2.028(7) . ? Fe1 C3A 2.032(8) . ? Fe1 C2A 2.036(7) . ? Fe1 C14A 2.048(6) . ? Fe1 C4A 2.049(8) . ? Fe1 C1A 2.049(6) . ? Fe1 C11A 2.062(7) . ? Fe1 C10A 2.096(6) . ? O1A C10A 1.324(7) . ? N1A C15A 1.280(7) . ? N1A C16A 1.459(7) . ? C1A C5A 1.390(10) . ? C1A C2A 1.402(10) . ? C2A C3A 1.391(11) . ? C3A C4A 1.415(12) . ? C4A C5A 1.411(11) . ? C10A C14A 1.422(8) . ? C10A C11A 1.428(8) . ? C11A C12A 1.424(10) . ? C12A C13A 1.424(9) . ? C13A C14A 1.429(8) . ? C14A C15A 1.406(8) . ? C16A C17A 1.386(9) . ? C16A C21A 1.387(9) . ? C17A C18A 1.410(9) . ? C17A C22A 1.488(10) . ? C18A C19A 1.340(11) . ? C19A C20A 1.367(11) . ? C20A C21A 1.399(9) . ? C21A C25A 1.493(9) . ? C22A C24A 1.491(11) . ? C22A C23A 1.530(11) . ? C25A C26A 1.518(10) . ? C25A C27A 1.525(10) . ? Ti2 O1C 1.845(4) . ? Ti2 O1B 1.872(4) . ? Ti2 N1B 2.239(4) . ? Ti2 N1C 2.263(4) . ? Ti2 Cl21 2.3251(17) . ? Ti2 Cl22 2.3272(17) . ? Fe2 C5B 2.018(8) . ? Fe2 C1B 2.026(8) . ? Fe2 C13B 2.034(6) . ? Fe2 C4B 2.035(7) . ? Fe2 C12B 2.039(7) . ? Fe2 C14B 2.041(6) . ? Fe2 C2B 2.049(7) . ? Fe2 C11B 2.053(6) . ? Fe2 C3B 2.054(8) . ? Fe2 C10B 2.086(6) . ? O1B C10B 1.333(6) . ? N1B C15B 1.283(6) . ? N1B C16B 1.476(6) . ? C1B C5B 1.385(10) . ? C1B C2B 1.394(10) . ? C2B C3B 1.420(10) . ? C3B C4B 1.443(11) . ? C4B C5B 1.370(11) . ? C10B C11B 1.392(8) . ? C10B C14B 1.432(8) . ? C11B C12B 1.409(8) . ? C12B C13B 1.412(8) . ? C13B C14B 1.448(8) . ? C14B C15B 1.426(8) . ? C16B C17B 1.395(8) . ? C16B C21B 1.412(8) . ? C17B C18B 1.420(7) . ? C17B C22B 1.493(8) . ? C18B C19B 1.364(9) . ? C19B C20B 1.365(9) . ? C20B C21B 1.405(8) . ? C21B C25B 1.498(8) . ? C22B C24B 1.534(8) . ? C22B C23B 1.538(8) . ? C25B C26B 1.531(9) . ? C25B C27B 1.551(9) . ? Fe3 C13C 2.010(7) . ? Fe3 C1C 2.023(8) . ? Fe3 C12C 2.023(7) . ? Fe3 C14C 2.029(6) . ? Fe3 C11C 2.036(7) . ? Fe3 C2C 2.038(8) . ? Fe3 C4C 2.045(8) . ? Fe3 C5C 2.045(7) . ? Fe3 C3C 2.048(8) . ? Fe3 C10C 2.076(6) . ? O1C C10C 1.325(6) . ? N1C C15C 1.298(7) . ? N1C C16C 1.470(7) . ? C1C C2C 1.406(13) . ? C1C C5C 1.415(10) . ? C2C C3C 1.380(13) . ? C3C C4C 1.377(11) . ? C4C C5C 1.381(11) . ? C10C C14C 1.402(8) . ? C10C C11C 1.408(8) . ? C11C C12C 1.436(9) . ? C12C C13C 1.362(9) . ? C13C C14C 1.436(8) . ? C14C C15C 1.427(8) . ? C16C C21C 1.376(8) . ? C16C C17C 1.406(8) . ? C17C C18C 1.416(10) . ? C17C C22C 1.520(9) . ? C18C C19C 1.363(11) . ? C19C C20C 1.389(10) . ? C20C C21C 1.408(8) . ? C21C C25C 1.508(8) . ? C22C C23C 1.519(9) . ? C22C C24C 1.522(8) . ? C25C C27C 1.515(9) . ? C25C C26C 1.533(10) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C106 C107 1.47(2) . ? 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 O1A Ti1 O1A 93.8(3) 2_755 . ? O1A Ti1 N1A 95.08(17) 2_755 . ? O1A Ti1 N1A 85.20(17) . . ? O1A Ti1 N1A 85.20(17) 2_755 2_755 ? O1A Ti1 N1A 95.08(17) . 2_755 ? N1A Ti1 N1A 179.6(2) . 2_755 ? O1A Ti1 Cl11 89.15(13) 2_755 2_755 ? O1A Ti1 Cl11 169.26(13) . 2_755 ? N1A Ti1 Cl11 84.25(12) . 2_755 ? N1A Ti1 Cl11 95.46(13) 2_755 2_755 ? O1A Ti1 Cl11 169.26(13) 2_755 . ? O1A Ti1 Cl11 89.15(13) . . ? N1A Ti1 Cl11 95.46(13) . . ? N1A Ti1 Cl11 84.25(12) 2_755 . ? Cl11 Ti1 Cl11 89.85(9) 2_755 . ? C13A Fe1 C12A 41.3(3) . . ? C13A Fe1 C5A 130.5(3) . . ? C12A Fe1 C5A 168.8(3) . . ? C13A Fe1 C3A 115.3(4) . . ? C12A Fe1 C3A 107.0(4) . . ? C5A Fe1 C3A 68.0(3) . . ? C13A Fe1 C2A 148.2(3) . . ? C12A Fe1 C2A 116.0(3) . . ? C5A Fe1 C2A 67.2(3) . . ? C3A Fe1 C2A 40.0(3) . . ? C13A Fe1 C14A 41.2(2) . . ? C12A Fe1 C14A 68.1(3) . . ? C5A Fe1 C14A 110.8(3) . . ? C3A Fe1 C14A 150.2(4) . . ? C2A Fe1 C14A 169.3(3) . . ? C13A Fe1 C4A 107.7(4) . . ? C12A Fe1 C4A 129.4(4) . . ? C5A Fe1 C4A 40.5(3) . . ? C3A Fe1 C4A 40.6(3) . . ? C2A Fe1 C4A 67.4(4) . . ? C14A Fe1 C4A 118.6(3) . . ? C13A Fe1 C1A 169.4(3) . . ? C12A Fe1 C1A 149.0(3) . . ? C5A Fe1 C1A 39.9(3) . . ? C3A Fe1 C1A 67.7(3) . . ? C2A Fe1 C1A 40.1(3) . . ? C14A Fe1 C1A 131.7(3) . . ? C4A Fe1 C1A 67.5(3) . . ? C13A Fe1 C11A 70.0(3) . . ? C12A Fe1 C11A 40.8(3) . . ? C5A Fe1 C11A 150.1(3) . . ? C3A Fe1 C11A 128.1(3) . . ? C2A Fe1 C11A 107.6(3) . . ? C14A Fe1 C11A 68.5(3) . . ? C4A Fe1 C11A 167.1(3) . . ? C1A Fe1 C11A 116.9(3) . . ? C13A Fe1 C10A 68.7(3) . . ? C12A Fe1 C10A 67.3(3) . . ? C5A Fe1 C10A 119.6(3) . . ? C3A Fe1 C10A 167.1(4) . . ? C2A Fe1 C10A 130.7(3) . . ? C14A Fe1 C10A 40.1(2) . . ? C4A Fe1 C10A 151.9(3) . . ? C1A Fe1 C10A 110.7(3) . . ? C11A Fe1 C10A 40.2(2) . . ? C10A O1A Ti1 137.6(4) . . ? C15A N1A C16A 112.4(5) . . ? C15A N1A Ti1 122.8(4) . . ? C16A N1A Ti1 124.8(4) . . ? C5A C1A C2A 107.4(7) . . ? C5A C1A Fe1 69.2(4) . . ? C2A C1A Fe1 69.4(4) . . ? C3A C2A C1A 109.0(7) . . ? C3A C2A Fe1 69.8(5) . . ? C1A C2A Fe1 70.4(4) . . ? C2A C3A C4A 107.7(8) . . ? C2A C3A Fe1 70.2(5) . . ? C4A C3A Fe1 70.4(5) . . ? C5A C4A C3A 107.0(8) . . ? C5A C4A Fe1 68.9(5) . . ? C3A C4A Fe1 69.0(5) . . ? C1A C5A C4A 108.8(7) . . ? C1A C5A Fe1 70.9(4) . . ? C4A C5A Fe1 70.6(5) . . ? O1A C10A C14A 123.1(5) . . ? O1A C10A C11A 128.3(6) . . ? C14A C10A C11A 108.6(6) . . ? O1A C10A Fe1 130.6(4) . . ? C14A C10A Fe1 68.2(3) . . ? C11A C10A Fe1 68.6(4) . . ? C12A C11A C10A 106.3(6) . . ? C12A C11A Fe1 68.2(4) . . ? C10A C11A Fe1 71.2(3) . . ? C13A C12A C11A 110.2(6) . . ? C13A C12A Fe1 68.9(4) . . ? C11A C12A Fe1 71.0(4) . . ? C12A C13A C14A 106.1(6) . . ? C12A C13A Fe1 69.8(4) . . ? C14A C13A Fe1 70.8(4) . . ? C15A C14A C10A 123.2(5) . . ? C15A C14A C13A 128.1(6) . . ? C10A C14A C13A 108.7(5) . . ? C15A C14A Fe1 126.2(4) . . ? C10A C14A Fe1 71.7(3) . . ? C13A C14A Fe1 68.0(4) . . ? N1A C15A C14A 127.8(6) . . ? C17A C16A C21A 122.2(6) . . ? C17A C16A N1A 119.2(6) . . ? C21A C16A N1A 118.4(6) . . ? C16A C17A C18A 117.3(7) . . ? C16A C17A C22A 123.1(6) . . ? C18A C17A C22A 119.6(7) . . ? C19A C18A C17A 121.7(7) . . ? C18A C19A C20A 120.0(7) . . ? C19A C20A C21A 121.7(7) . . ? C16A C21A C20A 117.1(6) . . ? C16A C21A C25A 122.6(5) . . ? C20A C21A C25A 120.3(6) . . ? C17A C22A C24A 112.4(7) . . ? C17A C22A C23A 111.5(7) . . ? C24A C22A C23A 109.9(7) . . ? C21A C25A C26A 113.2(6) . . ? C21A C25A C27A 111.9(6) . . ? C26A C25A C27A 110.1(6) . . ? O1C Ti2 O1B 88.42(18) . . ? O1C Ti2 N1B 102.34(16) . . ? O1B Ti2 N1B 85.41(15) . . ? O1C Ti2 N1C 84.91(16) . . ? O1B Ti2 N1C 92.36(15) . . ? N1B Ti2 N1C 172.33(16) . . ? O1C Ti2 Cl21 169.74(12) . . ? O1B Ti2 Cl21 90.55(13) . . ? N1B Ti2 Cl21 87.75(12) . . ? N1C Ti2 Cl21 84.94(12) . . ? O1C Ti2 Cl22 90.59(14) . . ? O1B Ti2 Cl22 171.49(12) . . ? N1B Ti2 Cl22 86.54(11) . . ? N1C Ti2 Cl22 95.97(11) . . ? Cl21 Ti2 Cl22 91.90(7) . . ? C5B Fe2 C1B 40.1(3) . . ? C5B Fe2 C13B 162.8(3) . . ? C1B Fe2 C13B 155.9(3) . . ? C5B Fe2 C4B 39.5(3) . . ? C1B Fe2 C4B 67.2(3) . . ? C13B Fe2 C4B 126.9(3) . . ? C5B Fe2 C12B 125.5(3) . . ? C1B Fe2 C12B 162.1(3) . . ? C13B Fe2 C12B 40.6(2) . . ? C4B Fe2 C12B 108.1(3) . . ? C5B Fe2 C14B 153.6(3) . . ? C1B Fe2 C14B 120.4(3) . . ? C13B Fe2 C14B 41.6(2) . . ? C4B Fe2 C14B 166.0(3) . . ? C12B Fe2 C14B 68.3(2) . . ? C5B Fe2 C2B 67.3(3) . . ? C1B Fe2 C2B 40.0(3) . . ? C13B Fe2 C2B 121.8(3) . . ? C4B Fe2 C2B 67.8(3) . . ? C12B Fe2 C2B 156.2(3) . . ? C14B Fe2 C2B 109.6(3) . . ? C5B Fe2 C11B 106.7(3) . . ? C1B Fe2 C11B 125.3(3) . . ? C13B Fe2 C11B 68.6(2) . . ? C4B Fe2 C11B 118.6(3) . . ? C12B Fe2 C11B 40.3(2) . . ? C14B Fe2 C11B 68.1(2) . . ? C2B Fe2 C11B 162.9(3) . . ? C5B Fe2 C3B 68.2(3) . . ? C1B Fe2 C3B 68.0(3) . . ? C13B Fe2 C3B 108.4(3) . . ? C4B Fe2 C3B 41.3(3) . . ? C12B Fe2 C3B 120.7(3) . . ? C14B Fe2 C3B 127.8(3) . . ? C2B Fe2 C3B 40.5(3) . . ? C11B Fe2 C3B 154.2(3) . . ? C5B Fe2 C10B 119.1(3) . . ? C1B Fe2 C10B 108.7(3) . . ? C13B Fe2 C10B 68.5(2) . . ? C4B Fe2 C10B 151.8(3) . . ? C12B Fe2 C10B 66.8(2) . . ? C14B Fe2 C10B 40.6(2) . . ? C2B Fe2 C10B 128.1(3) . . ? C11B Fe2 C10B 39.3(2) . . ? C3B Fe2 C10B 165.6(3) . . ? C10B O1B Ti2 130.6(3) . . ? C15B N1B C16B 114.3(4) . . ? C15B N1B Ti2 121.9(3) . . ? C16B N1B Ti2 123.0(3) . . ? C5B C1B C2B 108.5(7) . . ? C5B C1B Fe2 69.7(5) . . ? C2B C1B Fe2 70.9(4) . . ? C1B C2B C3B 108.4(7) . . ? C1B C2B Fe2 69.1(4) . . ? C3B C2B Fe2 70.0(4) . . ? C2B C3B C4B 105.4(7) . . ? C2B C3B Fe2 69.6(4) . . ? C4B C3B Fe2 68.6(4) . . ? C5B C4B C3B 108.4(7) . . ? C5B C4B Fe2 69.6(4) . . ? C3B C4B Fe2 70.1(4) . . ? C4B C5B C1B 109.2(8) . . ? C4B C5B Fe2 70.9(5) . . ? C1B C5B Fe2 70.3(5) . . ? O1B C10B C11B 128.8(5) . . ? O1B C10B C14B 122.7(5) . . ? C11B C10B C14B 108.5(5) . . ? O1B C10B Fe2 126.4(4) . . ? C11B C10B Fe2 69.1(4) . . ? C14B C10B Fe2 68.0(3) . . ? C10B C11B C12B 108.3(5) . . ? C10B C11B Fe2 71.6(4) . . ? C12B C11B Fe2 69.4(4) . . ? C11B C12B C13B 109.5(5) . . ? C11B C12B Fe2 70.4(4) . . ? C13B C12B Fe2 69.5(4) . . ? C12B C13B C14B 106.4(5) . . ? C12B C13B Fe2 69.9(4) . . ? C14B C13B Fe2 69.4(3) . . ? C15B C14B C10B 123.8(5) . . ? C15B C14B C13B 128.3(5) . . ? C10B C14B C13B 107.2(5) . . ? C15B C14B Fe2 117.8(4) . . ? C10B C14B Fe2 71.4(3) . . ? C13B C14B Fe2 68.9(3) . . ? N1B C15B C14B 125.0(5) . . ? C17B C16B C21B 123.7(5) . . ? C17B C16B N1B 118.4(5) . . ? C21B C16B N1B 117.9(5) . . ? C16B C17B C18B 115.6(5) . . ? C16B C17B C22B 125.0(5) . . ? C18B C17B C22B 119.4(5) . . ? C19B C18B C17B 122.3(6) . . ? C18B C19B C20B 120.2(6) . . ? C19B C20B C21B 122.0(6) . . ? C20B C21B C16B 116.2(6) . . ? C20B C21B C25B 119.5(5) . . ? C16B C21B C25B 124.3(5) . . ? C17B C22B C24B 112.0(5) . . ? C17B C22B C23B 111.7(5) . . ? C24B C22B C23B 109.2(5) . . ? C21B C25B C26B 111.2(6) . . ? C21B C25B C27B 110.2(5) . . ? C26B C25B C27B 110.7(6) . . ? C13C Fe3 C1C 162.2(3) . . ? C13C Fe3 C12C 39.5(3) . . ? C1C Fe3 C12C 126.6(4) . . ? C13C Fe3 C14C 41.6(2) . . ? C1C Fe3 C14C 154.9(3) . . ? C12C Fe3 C14C 67.9(3) . . ? C13C Fe3 C11C 68.5(3) . . ? C1C Fe3 C11C 108.1(4) . . ? C12C Fe3 C11C 41.4(3) . . ? C14C Fe3 C11C 67.8(3) . . ? C13C Fe3 C2C 154.9(4) . . ? C1C Fe3 C2C 40.5(4) . . ? C12C Fe3 C2C 165.2(4) . . ? C14C Fe3 C2C 121.1(3) . . ? C11C Fe3 C2C 128.0(4) . . ? C13C Fe3 C4C 107.2(3) . . ? C1C Fe3 C4C 67.6(3) . . ? C12C Fe3 C4C 118.5(3) . . ? C14C Fe3 C4C 127.3(3) . . ? C11C Fe3 C4C 153.4(3) . . ? C2C Fe3 C4C 66.9(4) . . ? C13C Fe3 C5C 124.6(3) . . ? C1C Fe3 C5C 40.7(3) . . ? C12C Fe3 C5C 107.4(3) . . ? C14C Fe3 C5C 163.3(3) . . ? C11C Fe3 C5C 120.0(3) . . ? C2C Fe3 C5C 67.3(3) . . ? C4C Fe3 C5C 39.5(3) . . ? C13C Fe3 C3C 120.5(4) . . ? C1C Fe3 C3C 67.1(4) . . ? C12C Fe3 C3C 152.7(4) . . ? C14C Fe3 C3C 110.2(3) . . ? C11C Fe3 C3C 165.4(4) . . ? C2C Fe3 C3C 39.5(4) . . ? C4C Fe3 C3C 39.3(3) . . ? C5C Fe3 C3C 66.1(4) . . ? C13C Fe3 C10C 68.4(2) . . ? C1C Fe3 C10C 121.0(3) . . ? C12C Fe3 C10C 67.9(2) . . ? C14C Fe3 C10C 39.9(2) . . ? C11C Fe3 C10C 40.0(2) . . ? C2C Fe3 C10C 110.6(3) . . ? C4C Fe3 C10C 164.9(3) . . ? C5C Fe3 C10C 154.9(3) . . ? C3C Fe3 C10C 129.3(3) . . ? C10C O1C Ti2 138.2(3) . . ? C15C N1C C16C 112.3(4) . . ? C15C N1C Ti2 124.0(4) . . ? C16C N1C Ti2 123.8(3) . . ? C2C C1C C5C 106.7(8) . . ? C2C C1C Fe3 70.3(5) . . ? C5C C1C Fe3 70.5(4) . . ? C3C C2C C1C 107.7(8) . . ? C3C C2C Fe3 70.7(5) . . ? C1C C2C Fe3 69.2(5) . . ? C4C C3C C2C 109.4(9) . . ? C4C C3C Fe3 70.2(5) . . ? C2C C3C Fe3 69.9(5) . . ? C3C C4C C5C 108.1(8) . . ? C3C C4C Fe3 70.5(5) . . ? C5C C4C Fe3 70.3(5) . . ? C4C C5C C1C 108.1(8) . . ? C4C C5C Fe3 70.3(5) . . ? C1C C5C Fe3 68.8(4) . . ? O1C C10C C14C 123.2(5) . . ? O1C C10C C11C 129.1(6) . . ? C14C C10C C11C 107.7(5) . . ? O1C C10C Fe3 128.3(4) . . ? C14C C10C Fe3 68.2(3) . . ? C11C C10C Fe3 68.5(4) . . ? C10C C11C C12C 107.4(6) . . ? C10C C11C Fe3 71.5(4) . . ? C12C C11C Fe3 68.8(4) . . ? C13C C12C C11C 108.9(6) . . ? C13C C12C Fe3 69.7(4) . . ? C11C C12C Fe3 69.8(4) . . ? C12C C13C C14C 107.9(6) . . ? C12C C13C Fe3 70.8(4) . . ? C14C C13C Fe3 69.9(3) . . ? C10C C14C C15C 124.0(5) . . ? C10C C14C C13C 108.1(5) . . ? C15C C14C C13C 127.9(5) . . ? C10C C14C Fe3 71.9(3) . . ? C15C C14C Fe3 124.3(4) . . ? C13C C14C Fe3 68.5(4) . . ? N1C C15C C14C 125.6(5) . . ? C21C C16C C17C 123.6(5) . . ? C21C C16C N1C 118.7(5) . . ? C17C C16C N1C 117.7(5) . . ? C16C C17C C18C 115.9(6) . . ? C16C C17C C22C 125.4(5) . . ? C18C C17C C22C 118.7(6) . . ? C19C C18C C17C 120.9(6) . . ? C18C C19C C20C 122.3(7) . . ? C19C C20C C21C 118.3(7) . . ? C16C C21C C20C 118.9(6) . . ? C16C C21C C25C 122.4(5) . . ? C20C C21C C25C 118.7(6) . . ? C23C C22C C17C 111.2(6) . . ? C23C C22C C24C 109.7(6) . . ? C17C C22C C24C 111.5(6) . . ? C21C C25C C27C 111.6(5) . . ? C21C C25C C26C 110.9(6) . . ? C27C C25C C26C 112.0(7) . . ? C102 C101 C106 120.0 . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C105 C106 C107 119.8(4) . . ? C101 C106 C107 119.8(4) . . ? 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 O1A Ti1 O1A C10A 99.9(6) 2_755 . . . ? N1A Ti1 O1A C10A 5.1(6) . . . . ? N1A Ti1 O1A C10A -174.6(6) 2_755 . . . ? Cl11 Ti1 O1A C10A -5.7(12) 2_755 . . . ? Cl11 Ti1 O1A C10A -90.4(6) . . . . ? O1A Ti1 N1A C15A -97.6(5) 2_755 . . . ? O1A Ti1 N1A C15A -4.2(5) . . . . ? Cl11 Ti1 N1A C15A 173.8(5) 2_755 . . . ? Cl11 Ti1 N1A C15A 84.5(5) . . . . ? O1A Ti1 N1A C16A 79.5(5) 2_755 . . . ? O1A Ti1 N1A C16A 172.9(5) . . . . ? Cl11 Ti1 N1A C16A -9.1(4) 2_755 . . . ? Cl11 Ti1 N1A C16A -98.4(4) . . . . ? C13A Fe1 C1A C5A -27.1(19) . . . . ? C12A Fe1 C1A C5A 168.1(6) . . . . ? C3A Fe1 C1A C5A 82.0(5) . . . . ? C2A Fe1 C1A C5A 118.9(7) . . . . ? C14A Fe1 C1A C5A -71.1(6) . . . . ? C4A Fe1 C1A C5A 37.9(5) . . . . ? C11A Fe1 C1A C5A -155.4(4) . . . . ? C10A Fe1 C1A C5A -111.8(5) . . . . ? C13A Fe1 C1A C2A -146.0(16) . . . . ? C12A Fe1 C1A C2A 49.2(8) . . . . ? C5A Fe1 C1A C2A -118.9(7) . . . . ? C3A Fe1 C1A C2A -37.0(5) . . . . ? C14A Fe1 C1A C2A 170.0(5) . . . . ? C4A Fe1 C1A C2A -81.0(6) . . . . ? C11A Fe1 C1A C2A 85.7(5) . . . . ? C10A Fe1 C1A C2A 129.2(5) . . . . ? C5A C1A C2A C3A 0.3(9) . . . . ? Fe1 C1A C2A C3A 59.4(6) . . . . ? C5A C1A C2A Fe1 -59.0(5) . . . . ? C13A Fe1 C2A C3A 48.8(9) . . . . ? C12A Fe1 C2A C3A 85.8(6) . . . . ? C5A Fe1 C2A C3A -82.5(6) . . . . ? C14A Fe1 C2A C3A -164.1(14) . . . . ? C4A Fe1 C2A C3A -38.4(5) . . . . ? C1A Fe1 C2A C3A -120.0(7) . . . . ? C11A Fe1 C2A C3A 129.0(5) . . . . ? C10A Fe1 C2A C3A 167.2(5) . . . . ? C13A Fe1 C2A C1A 168.8(6) . . . . ? C12A Fe1 C2A C1A -154.3(5) . . . . ? C5A Fe1 C2A C1A 37.5(5) . . . . ? C3A Fe1 C2A C1A 120.0(7) . . . . ? C14A Fe1 C2A C1A -44.1(17) . . . . ? C4A Fe1 C2A C1A 81.5(5) . . . . ? C11A Fe1 C2A C1A -111.1(5) . . . . ? C10A Fe1 C2A C1A -72.8(6) . . . . ? C1A C2A C3A C4A 1.0(10) . . . . ? Fe1 C2A C3A C4A 60.7(6) . . . . ? C1A C2A C3A Fe1 -59.7(5) . . . . ? C13A Fe1 C3A C2A -154.0(5) . . . . ? C12A Fe1 C3A C2A -110.3(5) . . . . ? C5A Fe1 C3A C2A 80.3(5) . . . . ? C14A Fe1 C3A C2A 174.1(5) . . . . ? C4A Fe1 C3A C2A 118.1(8) . . . . ? C1A Fe1 C3A C2A 37.1(5) . . . . ? C11A Fe1 C3A C2A -70.3(6) . . . . ? C10A Fe1 C3A C2A -48.6(17) . . . . ? C13A Fe1 C3A C4A 87.9(6) . . . . ? C12A Fe1 C3A C4A 131.5(6) . . . . ? C5A Fe1 C3A C4A -37.8(5) . . . . ? C2A Fe1 C3A C4A -118.1(8) . . . . ? C14A Fe1 C3A C4A 56.0(9) . . . . ? C1A Fe1 C3A C4A -81.0(6) . . . . ? C11A Fe1 C3A C4A 171.6(5) . . . . ? C10A Fe1 C3A C4A -166.7(13) . . . . ? C2A C3A C4A C5A -1.8(10) . . . . ? Fe1 C3A C4A C5A 58.7(6) . . . . ? C2A C3A C4A Fe1 -60.6(6) . . . . ? C13A Fe1 C4A C5A 132.6(5) . . . . ? C12A Fe1 C4A C5A 173.3(5) . . . . ? C3A Fe1 C4A C5A -118.9(8) . . . . ? C2A Fe1 C4A C5A -81.0(6) . . . . ? C14A Fe1 C4A C5A 89.1(6) . . . . ? C1A Fe1 C4A C5A -37.4(5) . . . . ? C11A Fe1 C4A C5A -150.1(14) . . . . ? C10A Fe1 C4A C5A 54.9(9) . . . . ? C13A Fe1 C4A C3A -108.6(6) . . . . ? C12A Fe1 C4A C3A -67.9(7) . . . . ? C5A Fe1 C4A C3A 118.9(8) . . . . ? C2A Fe1 C4A C3A 37.9(5) . . . . ? C14A Fe1 C4A C3A -152.1(5) . . . . ? C1A Fe1 C4A C3A 81.5(6) . . . . ? C11A Fe1 C4A C3A -31.2(18) . . . . ? C10A Fe1 C4A C3A 173.8(6) . . . . ? C2A C1A C5A C4A -1.5(8) . . . . ? Fe1 C1A C5A C4A -60.6(6) . . . . ? C2A C1A C5A Fe1 59.2(5) . . . . ? C3A C4A C5A C1A 2.1(9) . . . . ? Fe1 C4A C5A C1A 60.8(5) . . . . ? C3A C4A C5A Fe1 -58.8(6) . . . . ? C13A Fe1 C5A C1A 173.7(4) . . . . ? C12A Fe1 C5A C1A -146.8(15) . . . . ? C3A Fe1 C5A C1A -81.1(5) . . . . ? C2A Fe1 C5A C1A -37.7(5) . . . . ? C14A Fe1 C5A C1A 130.9(4) . . . . ? C4A Fe1 C5A C1A -119.0(7) . . . . ? C11A Fe1 C5A C1A 48.1(8) . . . . ? C10A Fe1 C5A C1A 87.4(5) . . . . ? C13A Fe1 C5A C4A -67.3(6) . . . . ? C12A Fe1 C5A C4A -27.8(19) . . . . ? C3A Fe1 C5A C4A 37.9(5) . . . . ? C2A Fe1 C5A C4A 81.3(6) . . . . ? C14A Fe1 C5A C4A -110.1(5) . . . . ? C1A Fe1 C5A C4A 119.0(7) . . . . ? C11A Fe1 C5A C4A 167.1(6) . . . . ? C10A Fe1 C5A C4A -153.6(5) . . . . ? Ti1 O1A C10A C14A -5.7(9) . . . . ? Ti1 O1A C10A C11A 176.6(5) . . . . ? Ti1 O1A C10A Fe1 82.8(7) . . . . ? C13A Fe1 C10A O1A -153.4(6) . . . . ? C12A Fe1 C10A O1A 161.9(7) . . . . ? C5A Fe1 C10A O1A -27.9(7) . . . . ? C3A Fe1 C10A O1A 95.9(15) . . . . ? C2A Fe1 C10A O1A 56.5(7) . . . . ? C14A Fe1 C10A O1A -115.5(7) . . . . ? C4A Fe1 C10A O1A -65.6(9) . . . . ? C1A Fe1 C10A O1A 15.3(6) . . . . ? C11A Fe1 C10A O1A 122.8(7) . . . . ? C13A Fe1 C10A C14A -37.8(4) . . . . ? C12A Fe1 C10A C14A -82.6(4) . . . . ? C5A Fe1 C10A C14A 87.6(4) . . . . ? C3A Fe1 C10A C14A -148.5(14) . . . . ? C2A Fe1 C10A C14A 172.0(4) . . . . ? C4A Fe1 C10A C14A 50.0(8) . . . . ? C1A Fe1 C10A C14A 130.9(4) . . . . ? C11A Fe1 C10A C14A -121.7(5) . . . . ? C13A Fe1 C10A C11A 83.8(4) . . . . ? C12A Fe1 C10A C11A 39.1(4) . . . . ? C5A Fe1 C10A C11A -150.7(4) . . . . ? C3A Fe1 C10A C11A -26.9(16) . . . . ? C2A Fe1 C10A C11A -66.3(5) . . . . ? C14A Fe1 C10A C11A 121.7(5) . . . . ? C4A Fe1 C10A C11A 171.6(7) . . . . ? C1A Fe1 C10A C11A -107.5(4) . . . . ? O1A C10A C11A C12A 175.0(6) . . . . ? C14A C10A C11A C12A -3.0(7) . . . . ? Fe1 C10A C11A C12A -59.4(5) . . . . ? O1A C10A C11A Fe1 -125.6(6) . . . . ? C14A C10A C11A Fe1 56.4(4) . . . . ? C13A Fe1 C11A C12A 36.8(4) . . . . ? C5A Fe1 C11A C12A 175.6(6) . . . . ? C3A Fe1 C11A C12A -70.3(6) . . . . ? C2A Fe1 C11A C12A -109.6(5) . . . . ? C14A Fe1 C11A C12A 81.0(4) . . . . ? C4A Fe1 C11A C12A -44.9(17) . . . . ? C1A Fe1 C11A C12A -152.0(4) . . . . ? C10A Fe1 C11A C12A 117.1(6) . . . . ? C13A Fe1 C11A C10A -80.3(4) . . . . ? C12A Fe1 C11A C10A -117.1(6) . . . . ? C5A Fe1 C11A C10A 58.5(7) . . . . ? C3A Fe1 C11A C10A 172.6(5) . . . . ? C2A Fe1 C11A C10A 133.2(4) . . . . ? C14A Fe1 C11A C10A -36.1(4) . . . . ? C4A Fe1 C11A C10A -162.0(14) . . . . ? C1A Fe1 C11A C10A 90.9(4) . . . . ? C10A C11A C12A C13A 3.5(8) . . . . ? Fe1 C11A C12A C13A -57.8(5) . . . . ? C10A C11A C12A Fe1 61.4(4) . . . . ? C5A Fe1 C12A C13A -47.1(18) . . . . ? C3A Fe1 C12A C13A -109.2(5) . . . . ? C2A Fe1 C12A C13A -151.3(5) . . . . ? C14A Fe1 C12A C13A 39.6(4) . . . . ? C4A Fe1 C12A C13A -70.2(6) . . . . ? C1A Fe1 C12A C13A 175.8(6) . . . . ? C11A Fe1 C12A C13A 121.6(6) . . . . ? C10A Fe1 C12A C13A 83.1(4) . . . . ? C13A Fe1 C12A C11A -121.6(6) . . . . ? C5A Fe1 C12A C11A -168.6(15) . . . . ? C3A Fe1 C12A C11A 129.2(5) . . . . ? C2A Fe1 C12A C11A 87.1(5) . . . . ? C14A Fe1 C12A C11A -82.0(4) . . . . ? C4A Fe1 C12A C11A 168.2(5) . . . . ? C1A Fe1 C12A C11A 54.2(8) . . . . ? C10A Fe1 C12A C11A -38.5(4) . . . . ? C11A C12A C13A C14A -2.7(8) . . . . ? Fe1 C12A C13A C14A -61.9(5) . . . . ? C11A C12A C13A Fe1 59.1(5) . . . . ? C5A Fe1 C13A C12A 169.3(5) . . . . ? C3A Fe1 C13A C12A 87.3(6) . . . . ? C2A Fe1 C13A C12A 54.9(8) . . . . ? C14A Fe1 C13A C12A -116.2(6) . . . . ? C4A Fe1 C13A C12A 130.3(5) . . . . ? C1A Fe1 C13A C12A -168.2(16) . . . . ? C11A Fe1 C13A C12A -36.3(4) . . . . ? C10A Fe1 C13A C12A -79.4(5) . . . . ? C12A Fe1 C13A C14A 116.2(6) . . . . ? C5A Fe1 C13A C14A -74.5(5) . . . . ? C3A Fe1 C13A C14A -156.5(5) . . . . ? C2A Fe1 C13A C14A 171.2(6) . . . . ? C4A Fe1 C13A C14A -113.5(5) . . . . ? C1A Fe1 C13A C14A -51.9(19) . . . . ? C11A Fe1 C13A C14A 79.9(4) . . . . ? C10A Fe1 C13A C14A 36.9(4) . . . . ? O1A C10A C14A C15A 3.4(9) . . . . ? C11A C10A C14A C15A -178.6(6) . . . . ? Fe1 C10A C14A C15A -121.8(6) . . . . ? O1A C10A C14A C13A -176.7(6) . . . . ? C11A C10A C14A C13A 1.4(7) . . . . ? Fe1 C10A C14A C13A 58.1(4) . . . . ? O1A C10A C14A Fe1 125.2(5) . . . . ? C11A C10A C14A Fe1 -56.7(4) . . . . ? C12A C13A C14A C15A -179.3(6) . . . . ? Fe1 C13A C14A C15A 119.5(6) . . . . ? C12A C13A C14A C10A 0.8(8) . . . . ? Fe1 C13A C14A C10A -60.4(4) . . . . ? C12A C13A C14A Fe1 61.2(5) . . . . ? C13A Fe1 C14A C15A -121.9(7) . . . . ? C12A Fe1 C14A C15A -161.6(6) . . . . ? C5A Fe1 C14A C15A 6.5(6) . . . . ? C3A Fe1 C14A C15A -75.4(8) . . . . ? C2A Fe1 C14A C15A 83.8(17) . . . . ? C4A Fe1 C14A C15A -37.5(7) . . . . ? C1A Fe1 C14A C15A 46.9(7) . . . . ? C11A Fe1 C14A C15A 154.4(6) . . . . ? C10A Fe1 C14A C15A 118.2(7) . . . . ? C13A Fe1 C14A C10A 119.9(5) . . . . ? C12A Fe1 C14A C10A 80.2(4) . . . . ? C5A Fe1 C14A C10A -111.7(4) . . . . ? C3A Fe1 C14A C10A 166.4(6) . . . . ? C2A Fe1 C14A C10A -34.4(16) . . . . ? C4A Fe1 C14A C10A -155.7(4) . . . . ? C1A Fe1 C14A C10A -71.3(5) . . . . ? C11A Fe1 C14A C10A 36.2(3) . . . . ? C12A Fe1 C14A C13A -39.7(4) . . . . ? C5A Fe1 C14A C13A 128.4(5) . . . . ? C3A Fe1 C14A C13A 46.5(8) . . . . ? C2A Fe1 C14A C13A -154.2(15) . . . . ? C4A Fe1 C14A C13A 84.4(5) . . . . ? C1A Fe1 C14A C13A 168.8(5) . . . . ? C11A Fe1 C14A C13A -83.7(4) . . . . ? C10A Fe1 C14A C13A -119.9(5) . . . . ? C16A N1A C15A C14A -172.8(6) . . . . ? Ti1 N1A C15A C14A 4.7(9) . . . . ? C10A C14A C15A N1A -3.7(10) . . . . ? C13A C14A C15A N1A 176.4(7) . . . . ? Fe1 C14A C15A N1A -94.5(8) . . . . ? C15A N1A C16A C17A 81.8(7) . . . . ? Ti1 N1A C16A C17A -95.5(6) . . . . ? C15A N1A C16A C21A -92.9(7) . . . . ? Ti1 N1A C16A C21A 89.7(6) . . . . ? C21A C16A C17A C18A 0.8(10) . . . . ? N1A C16A C17A C18A -173.7(6) . . . . ? C21A C16A C17A C22A -178.5(6) . . . . ? N1A C16A C17A C22A 7.0(9) . . . . ? C16A C17A C18A C19A 0.1(11) . . . . ? C22A C17A C18A C19A 179.5(7) . . . . ? C17A C18A C19A C20A -1.3(12) . . . . ? C18A C19A C20A C21A 1.5(12) . . . . ? C17A C16A C21A C20A -0.5(9) . . . . ? N1A C16A C21A C20A 174.0(5) . . . . ? C17A C16A C21A C25A 179.3(6) . . . . ? N1A C16A C21A C25A -6.1(9) . . . . ? C19A C20A C21A C16A -0.6(10) . . . . ? C19A C20A C21A C25A 179.5(7) . . . . ? C16A C17A C22A C24A 124.6(8) . . . . ? C18A C17A C22A C24A -54.7(9) . . . . ? C16A C17A C22A C23A -111.4(8) . . . . ? C18A C17A C22A C23A 69.3(9) . . . . ? C16A C21A C25A C26A -131.3(7) . . . . ? C20A C21A C25A C26A 48.5(9) . . . . ? C16A C21A C25A C27A 103.6(7) . . . . ? C20A C21A C25A C27A -76.6(8) . . . . ? O1C Ti2 O1B C10B -136.8(5) . . . . ? N1B Ti2 O1B C10B -34.3(5) . . . . ? N1C Ti2 O1B C10B 138.4(5) . . . . ? Cl21 Ti2 O1B C10B 53.4(5) . . . . ? O1C Ti2 N1B C15B 114.8(4) . . . . ? O1B Ti2 N1B C15B 27.4(4) . . . . ? Cl21 Ti2 N1B C15B -63.3(4) . . . . ? Cl22 Ti2 N1B C15B -155.3(4) . . . . ? O1C Ti2 N1B C16B -75.9(4) . . . . ? O1B Ti2 N1B C16B -163.3(4) . . . . ? Cl21 Ti2 N1B C16B 106.0(4) . . . . ? Cl22 Ti2 N1B C16B 14.0(4) . . . . ? C13B Fe2 C1B C5B -167.9(6) . . . . ? C4B Fe2 C1B C5B -36.9(5) . . . . ? C12B Fe2 C1B C5B 41.2(12) . . . . ? C14B Fe2 C1B C5B 156.3(4) . . . . ? C2B Fe2 C1B C5B -119.1(7) . . . . ? C11B Fe2 C1B C5B 72.9(5) . . . . ? C3B Fe2 C1B C5B -81.7(5) . . . . ? C10B Fe2 C1B C5B 113.2(5) . . . . ? C5B Fe2 C1B C2B 119.1(7) . . . . ? C13B Fe2 C1B C2B -48.8(9) . . . . ? C4B Fe2 C1B C2B 82.2(5) . . . . ? C12B Fe2 C1B C2B 160.3(9) . . . . ? C14B Fe2 C1B C2B -84.6(5) . . . . ? C11B Fe2 C1B C2B -168.0(4) . . . . ? C3B Fe2 C1B C2B 37.3(5) . . . . ? C10B Fe2 C1B C2B -127.7(4) . . . . ? C5B C1B C2B C3B 0.7(10) . . . . ? Fe2 C1B C2B C3B -59.1(6) . . . . ? C5B C1B C2B Fe2 59.8(6) . . . . ? C5B Fe2 C2B C1B -37.6(5) . . . . ? C13B Fe2 C2B C1B 158.8(4) . . . . ? C4B Fe2 C2B C1B -80.4(5) . . . . ? C12B Fe2 C2B C1B -165.2(6) . . . . ? C14B Fe2 C2B C1B 114.3(5) . . . . ? C11B Fe2 C2B C1B 35.1(12) . . . . ? C3B Fe2 C2B C1B -120.0(7) . . . . ? C10B Fe2 C2B C1B 72.4(5) . . . . ? C5B Fe2 C2B C3B 82.4(5) . . . . ? C1B Fe2 C2B C3B 120.0(7) . . . . ? C13B Fe2 C2B C3B -81.2(6) . . . . ? C4B Fe2 C2B C3B 39.5(5) . . . . ? C12B Fe2 C2B C3B -45.2(10) . . . . ? C14B Fe2 C2B C3B -125.8(5) . . . . ? C11B Fe2 C2B C3B 155.1(9) . . . . ? C10B Fe2 C2B C3B -167.6(5) . . . . ? C1B C2B C3B C4B -1.0(9) . . . . ? Fe2 C2B C3B C4B -59.6(6) . . . . ? C1B C2B C3B Fe2 58.6(6) . . . . ? C5B Fe2 C3B C2B -80.2(5) . . . . ? C1B Fe2 C3B C2B -36.9(5) . . . . ? C13B Fe2 C3B C2B 117.7(5) . . . . ? C4B Fe2 C3B C2B -116.8(7) . . . . ? C12B Fe2 C3B C2B 160.5(5) . . . . ? C14B Fe2 C3B C2B 75.3(6) . . . . ? C11B Fe2 C3B C2B -163.5(6) . . . . ? C10B Fe2 C3B C2B 42.6(14) . . . . ? C5B Fe2 C3B C4B 36.6(5) . . . . ? C1B Fe2 C3B C4B 79.9(5) . . . . ? C13B Fe2 C3B C4B -125.5(5) . . . . ? C12B Fe2 C3B C4B -82.7(6) . . . . ? C14B Fe2 C3B C4B -167.9(4) . . . . ? C2B Fe2 C3B C4B 116.8(7) . . . . ? C11B Fe2 C3B C4B -46.7(9) . . . . ? C10B Fe2 C3B C4B 159.4(10) . . . . ? C2B C3B C4B C5B 1.0(10) . . . . ? Fe2 C3B C4B C5B -59.2(6) . . . . ? C2B C3B C4B Fe2 60.2(6) . . . . ? C1B Fe2 C4B C5B 37.4(5) . . . . ? C13B Fe2 C4B C5B -165.3(5) . . . . ? C12B Fe2 C4B C5B -124.2(5) . . . . ? C14B Fe2 C4B C5B 163.1(10) . . . . ? C2B Fe2 C4B C5B 80.8(5) . . . . ? C11B Fe2 C4B C5B -81.6(6) . . . . ? C3B Fe2 C4B C5B 119.6(7) . . . . ? C10B Fe2 C4B C5B -49.8(9) . . . . ? C5B Fe2 C4B C3B -119.6(7) . . . . ? C1B Fe2 C4B C3B -82.2(5) . . . . ? C13B Fe2 C4B C3B 75.2(6) . . . . ? C12B Fe2 C4B C3B 116.2(5) . . . . ? C14B Fe2 C4B C3B 43.5(14) . . . . ? C2B Fe2 C4B C3B -38.7(5) . . . . ? C11B Fe2 C4B C3B 158.8(4) . . . . ? C10B Fe2 C4B C3B -169.3(5) . . . . ? C3B C4B C5B C1B -0.6(10) . . . . ? Fe2 C4B C5B C1B -60.1(6) . . . . ? C3B C4B C5B Fe2 59.5(6) . . . . ? C2B C1B C5B C4B -0.1(10) . . . . ? Fe2 C1B C5B C4B 60.5(6) . . . . ? C2B C1B C5B Fe2 -60.5(6) . . . . ? C1B Fe2 C5B C4B -119.6(7) . . . . ? C13B Fe2 C5B C4B 43.5(12) . . . . ? C12B Fe2 C5B C4B 74.7(6) . . . . ? C14B Fe2 C5B C4B -170.9(6) . . . . ? C2B Fe2 C5B C4B -82.1(5) . . . . ? C11B Fe2 C5B C4B 114.9(5) . . . . ? C3B Fe2 C5B C4B -38.2(5) . . . . ? C10B Fe2 C5B C4B 155.6(5) . . . . ? C13B Fe2 C5B C1B 163.2(9) . . . . ? C4B Fe2 C5B C1B 119.6(7) . . . . ? C12B Fe2 C5B C1B -165.6(4) . . . . ? C14B Fe2 C5B C1B -51.3(8) . . . . ? C2B Fe2 C5B C1B 37.5(5) . . . . ? C11B Fe2 C5B C1B -125.5(5) . . . . ? C3B Fe2 C5B C1B 81.4(5) . . . . ? C10B Fe2 C5B C1B -84.7(5) . . . . ? Ti2 O1B C10B C11B -159.3(5) . . . . ? Ti2 O1B C10B C14B 24.0(8) . . . . ? Ti2 O1B C10B Fe2 109.4(5) . . . . ? C5B Fe2 C10B O1B 42.6(6) . . . . ? C1B Fe2 C10B O1B 0.1(6) . . . . ? C13B Fe2 C10B O1B -154.5(5) . . . . ? C4B Fe2 C10B O1B 76.4(8) . . . . ? C12B Fe2 C10B O1B 161.6(5) . . . . ? C14B Fe2 C10B O1B -115.2(6) . . . . ? C2B Fe2 C10B O1B -40.2(6) . . . . ? C11B Fe2 C10B O1B 123.4(6) . . . . ? C3B Fe2 C10B O1B -74.2(13) . . . . ? C5B Fe2 C10B C11B -80.8(5) . . . . ? C1B Fe2 C10B C11B -123.4(4) . . . . ? C13B Fe2 C10B C11B 82.1(4) . . . . ? C4B Fe2 C10B C11B -47.0(7) . . . . ? C12B Fe2 C10B C11B 38.1(4) . . . . ? C14B Fe2 C10B C11B 121.4(5) . . . . ? C2B Fe2 C10B C11B -163.7(4) . . . . ? C3B Fe2 C10B C11B 162.4(11) . . . . ? C5B Fe2 C10B C14B 157.8(4) . . . . ? C1B Fe2 C10B C14B 115.3(4) . . . . ? C13B Fe2 C10B C14B -39.2(3) . . . . ? C4B Fe2 C10B C14B -168.4(6) . . . . ? C12B Fe2 C10B C14B -83.2(3) . . . . ? C2B Fe2 C10B C14B 75.0(4) . . . . ? C11B Fe2 C10B C14B -121.4(5) . . . . ? C3B Fe2 C10B C14B 41.0(12) . . . . ? O1B C10B C11B C12B 179.6(6) . . . . ? C14B C10B C11B C12B -3.3(8) . . . . ? Fe2 C10B C11B C12B -59.9(5) . . . . ? O1B C10B C11B Fe2 -120.5(7) . . . . ? C14B C10B C11B Fe2 56.6(4) . . . . ? C5B Fe2 C11B C10B 115.7(4) . . . . ? C1B Fe2 C11B C10B 75.8(5) . . . . ? C13B Fe2 C11B C10B -81.8(4) . . . . ? C4B Fe2 C11B C10B 156.8(4) . . . . ? C12B Fe2 C11B C10B -118.6(5) . . . . ? C14B Fe2 C11B C10B -36.8(3) . . . . ? C2B Fe2 C11B C10B 48.9(11) . . . . ? C3B Fe2 C11B C10B -170.0(7) . . . . ? C5B Fe2 C11B C12B -125.6(4) . . . . ? C1B Fe2 C11B C12B -165.6(4) . . . . ? C13B Fe2 C11B C12B 36.9(4) . . . . ? C4B Fe2 C11B C12B -84.6(5) . . . . ? C14B Fe2 C11B C12B 81.8(4) . . . . ? C2B Fe2 C11B C12B 167.5(10) . . . . ? C3B Fe2 C11B C12B -51.4(8) . . . . ? C10B Fe2 C11B C12B 118.6(5) . . . . ? C10B C11B C12B C13B 2.7(8) . . . . ? Fe2 C11B C12B C13B -58.7(5) . . . . ? C10B C11B C12B Fe2 61.4(5) . . . . ? C5B Fe2 C12B C11B 72.9(5) . . . . ? C1B Fe2 C12B C11B 41.5(11) . . . . ? C13B Fe2 C12B C11B -120.8(5) . . . . ? C4B Fe2 C12B C11B 113.1(4) . . . . ? C14B Fe2 C12B C11B -81.3(4) . . . . ? C2B Fe2 C12B C11B -170.9(7) . . . . ? C3B Fe2 C12B C11B 156.7(4) . . . . ? C10B Fe2 C12B C11B -37.2(3) . . . . ? C5B Fe2 C12B C13B -166.4(4) . . . . ? C1B Fe2 C12B C13B 162.2(9) . . . . ? C4B Fe2 C12B C13B -126.2(4) . . . . ? C14B Fe2 C12B C13B 39.5(4) . . . . ? C2B Fe2 C12B C13B -50.2(9) . . . . ? C11B Fe2 C12B C13B 120.8(5) . . . . ? C3B Fe2 C12B C13B -82.6(5) . . . . ? C10B Fe2 C12B C13B 83.5(4) . . . . ? C11B C12B C13B C14B -1.0(8) . . . . ? Fe2 C12B C13B C14B -60.2(4) . . . . ? C11B C12B C13B Fe2 59.2(5) . . . . ? C5B Fe2 C13B C12B 40.5(11) . . . . ? C1B Fe2 C13B C12B -166.7(7) . . . . ? C4B Fe2 C13B C12B 73.7(5) . . . . ? C14B Fe2 C13B C12B -117.3(5) . . . . ? C2B Fe2 C13B C12B 158.6(4) . . . . ? C11B Fe2 C13B C12B -36.6(4) . . . . ? C3B Fe2 C13B C12B 116.0(4) . . . . ? C10B Fe2 C13B C12B -79.0(4) . . . . ? C5B Fe2 C13B C14B 157.8(9) . . . . ? C1B Fe2 C13B C14B -49.5(8) . . . . ? C4B Fe2 C13B C14B -169.0(4) . . . . ? C12B Fe2 C13B C14B 117.3(5) . . . . ? C2B Fe2 C13B C14B -84.1(4) . . . . ? C11B Fe2 C13B C14B 80.6(4) . . . . ? C3B Fe2 C13B C14B -126.7(4) . . . . ? C10B Fe2 C13B C14B 38.3(3) . . . . ? O1B C10B C14B C15B 8.5(9) . . . . ? C11B C10B C14B C15B -168.8(6) . . . . ? Fe2 C10B C14B C15B -111.6(6) . . . . ? O1B C10B C14B C13B -180.0(6) . . . . ? C11B C10B C14B C13B 2.7(7) . . . . ? Fe2 C10B C14B C13B 59.9(4) . . . . ? O1B C10B C14B Fe2 120.1(6) . . . . ? C11B C10B C14B Fe2 -57.2(5) . . . . ? C12B C13B C14B C15B 170.0(6) . . . . ? Fe2 C13B C14B C15B 109.5(6) . . . . ? C12B C13B C14B C10B -1.0(7) . . . . ? Fe2 C13B C14B C10B -61.5(4) . . . . ? C12B C13B C14B Fe2 60.5(5) . . . . ? C5B Fe2 C14B C15B 71.3(8) . . . . ? C1B Fe2 C14B C15B 35.7(5) . . . . ? C13B Fe2 C14B C15B -123.3(6) . . . . ? C4B Fe2 C14B C15B -84.1(13) . . . . ? C12B Fe2 C14B C15B -161.7(5) . . . . ? C2B Fe2 C14B C15B -7.1(5) . . . . ? C11B Fe2 C14B C15B 154.7(5) . . . . ? C3B Fe2 C14B C15B -49.0(5) . . . . ? C10B Fe2 C14B C15B 119.1(5) . . . . ? C5B Fe2 C14B C10B -47.8(7) . . . . ? C1B Fe2 C14B C10B -83.4(4) . . . . ? C13B Fe2 C14B C10B 117.6(5) . . . . ? C4B Fe2 C14B C10B 156.8(11) . . . . ? C12B Fe2 C14B C10B 79.2(3) . . . . ? C2B Fe2 C14B C10B -126.2(4) . . . . ? C11B Fe2 C14B C10B 35.6(3) . . . . ? C3B Fe2 C14B C10B -168.1(4) . . . . ? C5B Fe2 C14B C13B -165.5(6) . . . . ? C1B Fe2 C14B C13B 158.9(4) . . . . ? C4B Fe2 C14B C13B 39.2(13) . . . . ? C12B Fe2 C14B C13B -38.5(4) . . . . ? C2B Fe2 C14B C13B 116.1(4) . . . . ? C11B Fe2 C14B C13B -82.0(4) . . . . ? C3B Fe2 C14B C13B 74.3(5) . . . . ? C10B Fe2 C14B C13B -117.6(5) . . . . ? C16B N1B C15B C14B 178.6(5) . . . . ? Ti2 N1B C15B C14B -11.2(8) . . . . ? C10B C14B C15B N1B -11.8(9) . . . . ? C13B C14B C15B N1B 178.6(6) . . . . ? Fe2 C14B C15B N1B -97.2(6) . . . . ? C15B N1B C16B C17B 73.3(6) . . . . ? Ti2 N1B C16B C17B -96.7(5) . . . . ? C15B N1B C16B C21B -106.6(6) . . . . ? Ti2 N1B C16B C21B 83.3(5) . . . . ? C21B C16B C17B C18B -0.7(8) . . . . ? N1B C16B C17B C18B 179.3(4) . . . . ? C21B C16B C17B C22B -179.6(5) . . . . ? N1B C16B C17B C22B 0.5(8) . . . . ? C16B C17B C18B C19B -0.2(8) . . . . ? C22B C17B C18B C19B 178.7(5) . . . . ? C17B C18B C19B C20B 1.2(10) . . . . ? C18B C19B C20B C21B -1.2(10) . . . . ? C19B C20B C21B C16B 0.4(9) . . . . ? C19B C20B C21B C25B 179.9(6) . . . . ? C17B C16B C21B C20B 0.6(8) . . . . ? N1B C16B C21B C20B -179.4(4) . . . . ? C17B C16B C21B C25B -178.9(5) . . . . ? N1B C16B C21B C25B 1.1(8) . . . . ? C16B C17B C22B C24B -116.9(6) . . . . ? C18B C17B C22B C24B 64.3(7) . . . . ? C16B C17B C22B C23B 120.3(6) . . . . ? C18B C17B C22B C23B -58.5(7) . . . . ? C20B C21B C25B C26B 63.4(7) . . . . ? C16B C21B C25B C26B -117.0(6) . . . . ? C20B C21B C25B C27B -59.7(7) . . . . ? C16B C21B C25B C27B 119.8(6) . . . . ? O1B Ti2 O1C C10C -89.1(6) . . . . ? N1B Ti2 O1C C10C -174.1(5) . . . . ? N1C Ti2 O1C C10C 3.4(6) . . . . ? Cl21 Ti2 O1C C10C -4.8(12) . . . . ? Cl22 Ti2 O1C C10C 99.4(6) . . . . ? O1C Ti2 N1C C15C -3.5(4) . . . . ? O1B Ti2 N1C C15C 84.7(4) . . . . ? Cl21 Ti2 N1C C15C 175.1(4) . . . . ? Cl22 Ti2 N1C C15C -93.5(4) . . . . ? O1C Ti2 N1C C16C 176.2(4) . . . . ? O1B Ti2 N1C C16C -95.6(4) . . . . ? Cl21 Ti2 N1C C16C -5.3(4) . . . . ? Cl22 Ti2 N1C C16C 86.1(4) . . . . ? C13C Fe3 C1C C2C 156.4(10) . . . . ? C12C Fe3 C1C C2C -170.2(6) . . . . ? C14C Fe3 C1C C2C -51.6(11) . . . . ? C11C Fe3 C1C C2C -127.9(6) . . . . ? C4C Fe3 C1C C2C 80.1(6) . . . . ? C5C Fe3 C1C C2C 116.8(8) . . . . ? C3C Fe3 C1C C2C 37.4(6) . . . . ? C10C Fe3 C1C C2C -85.9(6) . . . . ? C13C Fe3 C1C C5C 39.5(14) . . . . ? C12C Fe3 C1C C5C 73.0(7) . . . . ? C14C Fe3 C1C C5C -168.5(7) . . . . ? C11C Fe3 C1C C5C 115.3(6) . . . . ? C2C Fe3 C1C C5C -116.8(8) . . . . ? C4C Fe3 C1C C5C -36.7(5) . . . . ? C3C Fe3 C1C C5C -79.5(6) . . . . ? C10C Fe3 C1C C5C 157.3(5) . . . . ? C5C C1C C2C C3C 0.9(10) . . . . ? Fe3 C1C C2C C3C -60.5(6) . . . . ? C5C C1C C2C Fe3 61.4(6) . . . . ? C13C Fe3 C2C C3C -44.7(10) . . . . ? C1C Fe3 C2C C3C 118.5(8) . . . . ? C12C Fe3 C2C C3C 151.1(12) . . . . ? C14C Fe3 C2C C3C -84.4(6) . . . . ? C11C Fe3 C2C C3C -169.4(5) . . . . ? C4C Fe3 C2C C3C 36.4(5) . . . . ? C5C Fe3 C2C C3C 79.4(6) . . . . ? C10C Fe3 C2C C3C -127.5(5) . . . . ? C13C Fe3 C2C C1C -163.2(6) . . . . ? C12C Fe3 C2C C1C 32.6(16) . . . . ? C14C Fe3 C2C C1C 157.1(5) . . . . ? C11C Fe3 C2C C1C 72.1(6) . . . . ? C4C Fe3 C2C C1C -82.1(6) . . . . ? C5C Fe3 C2C C1C -39.1(5) . . . . ? C3C Fe3 C2C C1C -118.5(8) . . . . ? C10C Fe3 C2C C1C 114.0(5) . . . . ? C1C C2C C3C C4C 0.3(10) . . . . ? Fe3 C2C C3C C4C -59.3(6) . . . . ? C1C C2C C3C Fe3 59.5(6) . . . . ? C13C Fe3 C3C C4C -79.8(6) . . . . ? C1C Fe3 C3C C4C 82.2(6) . . . . ? C12C Fe3 C3C C4C -44.0(10) . . . . ? C14C Fe3 C3C C4C -124.8(5) . . . . ? C11C Fe3 C3C C4C 155.6(12) . . . . ? C2C Fe3 C3C C4C 120.5(8) . . . . ? C5C Fe3 C3C C4C 37.6(5) . . . . ? C10C Fe3 C3C C4C -165.8(5) . . . . ? C13C Fe3 C3C C2C 159.8(5) . . . . ? C1C Fe3 C3C C2C -38.3(5) . . . . ? C12C Fe3 C3C C2C -164.5(6) . . . . ? C14C Fe3 C3C C2C 114.8(5) . . . . ? C11C Fe3 C3C C2C 35.1(16) . . . . ? C4C Fe3 C3C C2C -120.5(8) . . . . ? C5C Fe3 C3C C2C -82.8(6) . . . . ? C10C Fe3 C3C C2C 73.8(7) . . . . ? C2C C3C C4C C5C -1.4(10) . . . . ? Fe3 C3C C4C C5C -60.5(6) . . . . ? C2C C3C C4C Fe3 59.1(6) . . . . ? C13C Fe3 C4C C3C 117.4(6) . . . . ? C1C Fe3 C4C C3C -80.7(6) . . . . ? C12C Fe3 C4C C3C 158.7(5) . . . . ? C14C Fe3 C4C C3C 75.8(6) . . . . ? C11C Fe3 C4C C3C -166.5(7) . . . . ? C2C Fe3 C4C C3C -36.6(6) . . . . ? C5C Fe3 C4C C3C -118.5(8) . . . . ? C10C Fe3 C4C C3C 46.8(13) . . . . ? C13C Fe3 C4C C5C -124.0(5) . . . . ? C1C Fe3 C4C C5C 37.9(5) . . . . ? C12C Fe3 C4C C5C -82.8(6) . . . . ? C14C Fe3 C4C C5C -165.6(4) . . . . ? C11C Fe3 C4C C5C -47.9(9) . . . . ? C2C Fe3 C4C C5C 82.0(6) . . . . ? C3C Fe3 C4C C5C 118.5(8) . . . . ? C10C Fe3 C4C C5C 165.3(9) . . . . ? C3C C4C C5C C1C 2.0(10) . . . . ? Fe3 C4C C5C C1C -58.6(6) . . . . ? C3C C4C C5C Fe3 60.6(6) . . . . ? C2C C1C C5C C4C -1.8(10) . . . . ? Fe3 C1C C5C C4C 59.5(6) . . . . ? C2C C1C C5C Fe3 -61.3(6) . . . . ? C13C Fe3 C5C C4C 74.1(6) . . . . ? C1C Fe3 C5C C4C -119.5(8) . . . . ? C12C Fe3 C5C C4C 114.1(6) . . . . ? C14C Fe3 C5C C4C 43.3(13) . . . . ? C11C Fe3 C5C C4C 157.4(5) . . . . ? C2C Fe3 C5C C4C -80.6(6) . . . . ? C3C Fe3 C5C C4C -37.5(5) . . . . ? C10C Fe3 C5C C4C -171.0(6) . . . . ? C13C Fe3 C5C C1C -166.3(6) . . . . ? C12C Fe3 C5C C1C -126.4(6) . . . . ? C14C Fe3 C5C C1C 162.8(9) . . . . ? C11C Fe3 C5C C1C -83.0(6) . . . . ? C2C Fe3 C5C C1C 38.9(6) . . . . ? C4C Fe3 C5C C1C 119.5(8) . . . . ? C3C Fe3 C5C C1C 82.0(6) . . . . ? C10C Fe3 C5C C1C -51.5(10) . . . . ? Ti2 O1C C10C C14C -3.8(9) . . . . ? Ti2 O1C C10C C11C 175.7(5) . . . . ? Ti2 O1C C10C Fe3 83.5(7) . . . . ? C13C Fe3 C10C O1C -154.7(6) . . . . ? C1C Fe3 C10C O1C 42.2(7) . . . . ? C12C Fe3 C10C O1C 162.7(6) . . . . ? C14C Fe3 C10C O1C -115.9(6) . . . . ? C11C Fe3 C10C O1C 123.5(7) . . . . ? C2C Fe3 C10C O1C -1.6(7) . . . . ? C4C Fe3 C10C O1C -78.9(13) . . . . ? C5C Fe3 C10C O1C 78.7(8) . . . . ? C3C Fe3 C10C O1C -42.3(7) . . . . ? C13C Fe3 C10C C14C -38.8(3) . . . . ? C1C Fe3 C10C C14C 158.1(5) . . . . ? C12C Fe3 C10C C14C -81.5(4) . . . . ? C11C Fe3 C10C C14C -120.6(5) . . . . ? C2C Fe3 C10C C14C 114.3(5) . . . . ? C4C Fe3 C10C C14C 37.0(12) . . . . ? C5C Fe3 C10C C14C -165.4(6) . . . . ? C3C Fe3 C10C C14C 73.6(5) . . . . ? C13C Fe3 C10C C11C 81.8(4) . . . . ? C1C Fe3 C10C C11C -81.3(5) . . . . ? C12C Fe3 C10C C11C 39.1(4) . . . . ? C14C Fe3 C10C C11C 120.6(5) . . . . ? C2C Fe3 C10C C11C -125.1(5) . . . . ? C4C Fe3 C10C C11C 157.6(11) . . . . ? C5C Fe3 C10C C11C -44.8(8) . . . . ? C3C Fe3 C10C C11C -165.8(5) . . . . ? O1C C10C C11C C12C 177.7(6) . . . . ? C14C C10C C11C C12C -2.7(7) . . . . ? Fe3 C10C C11C C12C -59.7(5) . . . . ? O1C C10C C11C Fe3 -122.6(6) . . . . ? C14C C10C C11C Fe3 57.0(4) . . . . ? C13C Fe3 C11C C10C -81.6(4) . . . . ? C1C Fe3 C11C C10C 116.9(4) . . . . ? C12C Fe3 C11C C10C -117.8(6) . . . . ? C14C Fe3 C11C C10C -36.6(3) . . . . ? C2C Fe3 C11C C10C 76.4(5) . . . . ? C4C Fe3 C11C C10C -167.1(6) . . . . ? C5C Fe3 C11C C10C 159.8(4) . . . . ? C3C Fe3 C11C C10C 48.7(15) . . . . ? C13C Fe3 C11C C12C 36.2(4) . . . . ? C1C Fe3 C11C C12C -125.2(5) . . . . ? C14C Fe3 C11C C12C 81.2(4) . . . . ? C2C Fe3 C11C C12C -165.8(5) . . . . ? C4C Fe3 C11C C12C -49.3(9) . . . . ? C5C Fe3 C11C C12C -82.3(5) . . . . ? C3C Fe3 C11C C12C 166.5(13) . . . . ? C10C Fe3 C11C C12C 117.8(6) . . . . ? C10C C11C C12C C13C 2.5(8) . . . . ? Fe3 C11C C12C C13C -58.9(5) . . . . ? C10C C11C C12C Fe3 61.5(5) . . . . ? C1C Fe3 C12C C13C -164.6(4) . . . . ? C14C Fe3 C12C C13C 39.1(4) . . . . ? C11C Fe3 C12C C13C 120.2(6) . . . . ? C2C Fe3 C12C C13C 169.5(12) . . . . ? C4C Fe3 C12C C13C -82.5(5) . . . . ? C5C Fe3 C12C C13C -123.8(4) . . . . ? C3C Fe3 C12C C13C -52.4(9) . . . . ? C10C Fe3 C12C C13C 82.4(4) . . . . ? C13C Fe3 C12C C11C -120.2(6) . . . . ? C1C Fe3 C12C C11C 75.2(5) . . . . ? C14C Fe3 C12C C11C -81.1(4) . . . . ? C2C Fe3 C12C C11C 49.3(14) . . . . ? C4C Fe3 C12C C11C 157.3(4) . . . . ? C5C Fe3 C12C C11C 116.0(5) . . . . ? C3C Fe3 C12C C11C -172.6(7) . . . . ? C10C Fe3 C12C C11C -37.9(4) . . . . ? C11C C12C C13C C14C -1.3(8) . . . . ? Fe3 C12C C13C C14C -60.3(4) . . . . ? C11C C12C C13C Fe3 59.0(5) . . . . ? C1C Fe3 C13C C12C 44.2(13) . . . . ? C14C Fe3 C13C C12C -118.4(6) . . . . ? C11C Fe3 C13C C12C -37.9(4) . . . . ? C2C Fe3 C13C C12C -173.7(7) . . . . ? C4C Fe3 C13C C12C 114.3(5) . . . . ? C5C Fe3 C13C C12C 74.5(5) . . . . ? C3C Fe3 C13C C12C 155.0(5) . . . . ? C10C Fe3 C13C C12C -81.1(4) . . . . ? C1C Fe3 C13C C14C 162.6(11) . . . . ? C12C Fe3 C13C C14C 118.4(6) . . . . ? C11C Fe3 C13C C14C 80.4(4) . . . . ? C2C Fe3 C13C C14C -55.4(9) . . . . ? C4C Fe3 C13C C14C -127.4(4) . . . . ? C5C Fe3 C13C C14C -167.2(4) . . . . ? C3C Fe3 C13C C14C -86.6(5) . . . . ? C10C Fe3 C13C C14C 37.2(3) . . . . ? O1C C10C C14C C15C 2.9(9) . . . . ? C11C C10C C14C C15C -176.7(6) . . . . ? Fe3 C10C C14C C15C -119.6(6) . . . . ? O1C C10C C14C C13C -178.4(5) . . . . ? C11C C10C C14C C13C 2.0(7) . . . . ? Fe3 C10C C14C C13C 59.1(4) . . . . ? O1C C10C C14C Fe3 122.5(6) . . . . ? C11C C10C C14C Fe3 -57.2(5) . . . . ? C12C C13C C14C C10C -0.4(7) . . . . ? Fe3 C13C C14C C10C -61.2(4) . . . . ? C12C C13C C14C C15C 178.2(6) . . . . ? Fe3 C13C C14C C15C 117.4(6) . . . . ? C12C C13C C14C Fe3 60.9(5) . . . . ? C13C Fe3 C14C C10C 118.7(5) . . . . ? C1C Fe3 C14C C10C -48.8(9) . . . . ? C12C Fe3 C14C C10C 81.6(4) . . . . ? C11C Fe3 C14C C10C 36.7(3) . . . . ? C2C Fe3 C14C C10C -85.3(5) . . . . ? C4C Fe3 C14C C10C -168.6(4) . . . . ? C5C Fe3 C14C C10C 158.2(10) . . . . ? C3C Fe3 C14C C10C -127.7(4) . . . . ? C13C Fe3 C14C C15C -122.1(6) . . . . ? C1C Fe3 C14C C15C 70.4(10) . . . . ? C12C Fe3 C14C C15C -159.2(5) . . . . ? C11C Fe3 C14C C15C 155.9(5) . . . . ? C2C Fe3 C14C C15C 33.9(7) . . . . ? C4C Fe3 C14C C15C -49.4(6) . . . . ? C5C Fe3 C14C C15C -82.6(12) . . . . ? C3C Fe3 C14C C15C -8.5(6) . . . . ? C10C Fe3 C14C C15C 119.2(6) . . . . ? C1C Fe3 C14C C13C -167.5(8) . . . . ? C12C Fe3 C14C C13C -37.1(4) . . . . ? C11C Fe3 C14C C13C -82.0(4) . . . . ? C2C Fe3 C14C C13C 156.0(5) . . . . ? C4C Fe3 C14C C13C 72.7(5) . . . . ? C5C Fe3 C14C C13C 39.4(12) . . . . ? C3C Fe3 C14C C13C 113.6(5) . . . . ? C10C Fe3 C14C C13C -118.7(5) . . . . ? C16C N1C C15C C14C -175.3(5) . . . . ? Ti2 N1C C15C C14C 4.4(8) . . . . ? C10C C14C C15C N1C -3.8(9) . . . . ? C13C C14C C15C N1C 177.8(6) . . . . ? Fe3 C14C C15C N1C -94.0(6) . . . . ? C15C N1C C16C C21C 86.7(6) . . . . ? Ti2 N1C C16C C21C -93.0(5) . . . . ? C15C N1C C16C C17C -90.3(6) . . . . ? Ti2 N1C C16C C17C 90.0(5) . . . . ? C21C C16C C17C C18C -1.0(9) . . . . ? N1C C16C C17C C18C 175.9(6) . . . . ? C21C C16C C17C C22C 178.5(6) . . . . ? N1C C16C C17C C22C -4.6(8) . . . . ? C16C C17C C18C C19C -0.8(11) . . . . ? C22C C17C C18C C19C 179.6(7) . . . . ? C17C C18C C19C C20C 3.1(13) . . . . ? C18C C19C C20C C21C -3.4(12) . . . . ? C17C C16C C21C C20C 0.6(9) . . . . ? N1C C16C C21C C20C -176.2(5) . . . . ? C17C C16C C21C C25C 179.8(5) . . . . ? N1C C16C C21C C25C 3.0(8) . . . . ? C19C C20C C21C C16C 1.5(10) . . . . ? C19C C20C C21C C25C -177.7(6) . . . . ? C16C C17C C22C C23C 117.3(7) . . . . ? C18C C17C C22C C23C -63.2(8) . . . . ? C16C C17C C22C C24C -120.0(6) . . . . ? C18C C17C C22C C24C 59.5(8) . . . . ? C16C C21C C25C C27C -108.5(7) . . . . ? C20C C21C C25C C27C 70.7(8) . . . . ? C16C C21C C25C C26C 125.9(7) . . . . ? C20C C21C C25C C26C -54.9(8) . . . . ? C106 C101 C102 C103 0.0 . . . . ? C101 C102 C103 C104 0.0 . . . . ? C102 C103 C104 C105 0.0 . . . . ? C103 C104 C105 C106 0.0 . . . . ? C104 C105 C106 C101 0.0 . . . . ? C104 C105 C106 C107 -173(2) . . . . ? C102 C101 C106 C105 0.0 . . . . ? C102 C101 C106 C107 173(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.809 _refine_diff_density_min -0.534 _refine_diff_density_rms 0.163 # Attachment '7a_rev.cif' data_erk4241 _database_code_depnum_ccdc_archive 'CCDC 714227' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H52 Cl2 Fe2 Hf N2 O2, 2 (C7 H8)' _chemical_formula_sum 'C60 H68 Cl2 Fe2 Hf N2 O2' _chemical_formula_weight 1210.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.4955(1) _cell_length_b 19.5379(2) _cell_length_c 12.5595(1) _cell_angle_alpha 90.00 _cell_angle_beta 105.900(1) _cell_angle_gamma 90.00 _cell_volume 2712.92(4) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5007 _cell_measurement_theta_min 0.41 _cell_measurement_theta_max 27.88 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.482 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232 _exptl_absorpt_coefficient_mu 2.578 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4253 _exptl_absorpt_correction_T_max 0.6266 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18591 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 28.32 _reflns_number_total 11270 _reflns_number_gt 10874 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SCHAKAL (Keller, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to Zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on all data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+1.5938P] 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 riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.014(4) _refine_ls_number_reflns 11270 _refine_ls_number_parameters 632 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0260 _refine_ls_R_factor_gt 0.0243 _refine_ls_wR_factor_ref 0.0604 _refine_ls_wR_factor_gt 0.0593 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hf Hf 0.827437(9) 0.060172(7) 0.378982(8) 0.01892(3) Uani 1 1 d . . . Cl1 Cl 0.65316(7) 0.04343(4) 0.45092(7) 0.0313(2) Uani 1 1 d . . . Cl2 Cl 0.92338(9) -0.04175(5) 0.47700(8) 0.03387(19) Uani 1 1 d . . . Fe1 Fe 1.22988(4) 0.12480(3) 0.50587(5) 0.03133(12) Uani 1 1 d . . . O1A O 0.9822(2) 0.08372(13) 0.34601(19) 0.0264(5) Uani 1 1 d . . . N1A N 0.8923(2) 0.14387(14) 0.5149(2) 0.0183(5) Uani 1 1 d . . . C1A C 1.3353(5) 0.0396(3) 0.5205(5) 0.0657(16) Uani 1 1 d . . . H1A H 1.3494 0.0149 0.4610 0.079 Uiso 1 1 calc R . . C2A C 1.4042(4) 0.0925(3) 0.5741(5) 0.0572(13) Uani 1 1 d . . . H2A H 1.4736 0.1099 0.5577 0.069 Uiso 1 1 calc R . . C3A C 1.3559(5) 0.1165(3) 0.6564(4) 0.0693(17) Uani 1 1 d . . . H3A H 1.3855 0.1528 0.7054 0.083 Uiso 1 1 calc R . . C4A C 1.2524(5) 0.0754(5) 0.6524(5) 0.090(3) Uani 1 1 d . . . H4A H 1.2007 0.0792 0.6986 0.108 Uiso 1 1 calc R . . C5A C 1.2424(5) 0.0281(4) 0.5665(6) 0.081(2) Uani 1 1 d . . . H5A H 1.1822 -0.0056 0.5445 0.097 Uiso 1 1 calc R . . C10A C 1.0718(3) 0.17993(18) 0.4624(3) 0.0256(7) Uani 1 1 d . . . C11A C 1.1750(3) 0.2236(2) 0.4710(3) 0.0348(8) Uani 1 1 d . . . H11A H 1.1985 0.2610 0.5192 0.042 Uiso 1 1 calc R . . C12A C 1.2344(3) 0.1995(2) 0.3931(4) 0.0409(9) Uani 1 1 d . . . H12A H 1.3041 0.2190 0.3802 0.049 Uiso 1 1 calc R . . C13A C 1.1720(3) 0.1412(2) 0.3373(3) 0.0348(8) Uani 1 1 d . . . H13A H 1.1945 0.1150 0.2835 0.042 Uiso 1 1 calc R . . C14A C 1.0691(3) 0.12975(19) 0.3778(3) 0.0255(7) Uani 1 1 d . . . C15A C 0.9877(3) 0.18311(17) 0.5269(3) 0.0223(6) Uani 1 1 d . . . H15A H 1.0017 0.2163 0.5831 0.027 Uiso 1 1 calc R . . C16A C 0.8215(3) 0.16173(17) 0.5918(2) 0.0231(6) Uani 1 1 d . . . C17A C 0.8388(3) 0.1245(2) 0.6900(3) 0.0286(7) Uani 1 1 d . . . C18A C 0.7707(4) 0.1434(3) 0.7613(3) 0.0416(10) Uani 1 1 d . . . H18A H 0.7799 0.1190 0.8277 0.050 Uiso 1 1 calc R . . C19A C 0.6895(4) 0.1973(3) 0.7365(4) 0.0504(12) Uani 1 1 d . . . H19A H 0.6443 0.2092 0.7858 0.060 Uiso 1 1 calc R . . C20A C 0.6749(4) 0.2335(3) 0.6395(3) 0.0414(10) Uani 1 1 d . . . H20A H 0.6205 0.2704 0.6242 0.050 Uiso 1 1 calc R . . C21A C 0.7386(3) 0.21658(19) 0.5638(3) 0.0275(7) Uani 1 1 d . . . C22A C 0.9279(3) 0.0666(3) 0.7224(2) 0.0298(7) Uani 1 1 d . . . H22A H 0.9651 0.0595 0.6609 0.036 Uiso 1 1 calc R . . C23A C 0.8653(4) -0.0003(2) 0.7383(4) 0.0467(11) Uani 1 1 d . . . H23A H 0.8196 0.0067 0.7919 0.070 Uiso 1 1 calc R . . H23B H 0.9257 -0.0356 0.7649 0.070 Uiso 1 1 calc R . . H23C H 0.8109 -0.0144 0.6682 0.070 Uiso 1 1 calc R . . C24A C 1.0297(4) 0.0838(2) 0.8260(3) 0.0431(9) Uani 1 1 d . . . H24A H 1.0741 0.1233 0.8114 0.065 Uiso 1 1 calc R . . H24B H 1.0841 0.0451 0.8456 0.065 Uiso 1 1 calc R . . H24C H 0.9955 0.0940 0.8867 0.065 Uiso 1 1 calc R . . C25A C 0.7160(3) 0.2571(2) 0.4571(3) 0.0308(7) Uani 1 1 d . . . H25A H 0.7670 0.2375 0.4127 0.037 Uiso 1 1 calc R . . C26A C 0.5826(4) 0.2504(3) 0.3895(4) 0.0498(13) Uani 1 1 d . . . H26A H 0.5309 0.2696 0.4313 0.075 Uiso 1 1 calc R . . H26B H 0.5628 0.2024 0.3746 0.075 Uiso 1 1 calc R . . H26C H 0.5700 0.2749 0.3201 0.075 Uiso 1 1 calc R . . C27A C 0.7517(5) 0.3318(3) 0.4807(4) 0.0527(12) Uani 1 1 d . . . H27A H 0.7061 0.3512 0.5280 0.079 Uiso 1 1 calc R . . H27B H 0.7341 0.3570 0.4116 0.079 Uiso 1 1 calc R . . H27C H 0.8375 0.3346 0.5176 0.079 Uiso 1 1 calc R . . Fe2 Fe 0.49567(4) 0.11442(3) 0.08727(4) 0.03050(11) Uani 1 1 d . . . O1B O 0.7368(2) 0.13044(12) 0.27386(19) 0.0253(5) Uani 1 1 d . . . N1B N 0.7651(2) -0.00933(14) 0.2221(2) 0.0202(5) Uani 1 1 d . . . C1B C 0.4086(4) 0.0911(3) 0.2040(5) 0.0591(15) Uani 1 1 d . . . H1B H 0.4451 0.0856 0.2802 0.071 Uiso 1 1 calc R . . C2B C 0.3639(4) 0.1531(3) 0.1502(4) 0.0531(12) Uani 1 1 d . . . H2B H 0.3656 0.1962 0.1839 0.064 Uiso 1 1 calc R . . C3B C 0.3159(4) 0.1383(3) 0.0359(4) 0.0579(13) Uani 1 1 d . . . H3B H 0.2791 0.1701 -0.0193 0.069 Uiso 1 1 calc R . . C4B C 0.3327(4) 0.0676(4) 0.0188(5) 0.0735(17) Uani 1 1 d . . . H4B H 0.3105 0.0441 -0.0492 0.088 Uiso 1 1 calc R . . C5B C 0.3892(4) 0.0392(3) 0.1239(6) 0.075(2) Uani 1 1 d . . . H5B H 0.4103 -0.0071 0.1377 0.090 Uiso 1 1 calc R . . C10B C 0.6778(3) 0.13505(17) 0.1673(3) 0.0227(6) Uani 1 1 d . . . C11B C 0.6199(3) 0.19319(19) 0.1070(3) 0.0306(7) Uani 1 1 d . . . H11B H 0.6120 0.2367 0.1363 0.037 Uiso 1 1 calc R . . C12B C 0.5762(4) 0.1730(2) -0.0059(3) 0.0402(9) Uani 1 1 d . . . H12B H 0.5370 0.2019 -0.0646 0.048 Uiso 1 1 calc R . . C13B C 0.6008(4) 0.1025(2) -0.0161(3) 0.0371(9) Uani 1 1 d . . . H13B H 0.5796 0.0765 -0.0815 0.045 Uiso 1 1 calc R . . C14B C 0.6646(3) 0.07838(18) 0.0928(3) 0.0242(7) Uani 1 1 d . . . C15B C 0.7038(3) 0.01014(19) 0.1237(3) 0.0239(6) Uani 1 1 d . . . H15B H 0.6836 -0.0236 0.0683 0.029 Uiso 1 1 calc R . . C16B C 0.7977(3) -0.08211(17) 0.2255(3) 0.0263(7) Uani 1 1 d . . . C17B C 0.7187(4) -0.13077(18) 0.2490(3) 0.0314(8) Uani 1 1 d . . . C18B C 0.7517(5) -0.1995(2) 0.2455(3) 0.0456(10) Uani 1 1 d . . . H18B H 0.7011 -0.2336 0.2612 0.055 Uiso 1 1 calc R . . C19B C 0.8560(5) -0.2186(2) 0.2198(4) 0.0513(13) Uani 1 1 d . . . H19B H 0.8745 -0.2652 0.2163 0.062 Uiso 1 1 calc R . . C20B C 0.9332(5) -0.1699(2) 0.1994(4) 0.0447(12) Uani 1 1 d . . . H20B H 1.0050 -0.1836 0.1832 0.054 Uiso 1 1 calc R . . C21B C 0.9065(4) -0.0999(2) 0.2022(3) 0.0325(8) Uani 1 1 d . . . C22B C 0.6030(4) -0.1120(2) 0.2782(3) 0.0355(8) Uani 1 1 d . . . H22B H 0.5955 -0.0615 0.2754 0.043 Uiso 1 1 calc R . . C23B C 0.6073(5) -0.1349(3) 0.3957(4) 0.0427(11) Uani 1 1 d . . . H23D H 0.6113 -0.1845 0.3998 0.064 Uiso 1 1 calc R . . H23E H 0.5351 -0.1192 0.4140 0.064 Uiso 1 1 calc R . . H23F H 0.6782 -0.1156 0.4476 0.064 Uiso 1 1 calc R . . C24B C 0.4908(5) -0.1419(3) 0.1951(4) 0.0559(12) Uani 1 1 d . . . H24D H 0.4851 -0.1239 0.1218 0.084 Uiso 1 1 calc R . . H24E H 0.4190 -0.1293 0.2168 0.084 Uiso 1 1 calc R . . H24F H 0.4976 -0.1914 0.1941 0.084 Uiso 1 1 calc R . . C25B C 0.9916(4) -0.0464(2) 0.1778(3) 0.0371(9) Uani 1 1 d . . . H25B H 0.9686 -0.0017 0.2034 0.045 Uiso 1 1 calc R . . C26B C 1.1246(4) -0.0593(3) 0.2398(5) 0.0634(14) Uani 1 1 d . . . H26D H 1.1515 -0.1016 0.2137 0.095 Uiso 1 1 calc R . . H26E H 1.1328 -0.0629 0.3186 0.095 Uiso 1 1 calc R . . H26F H 1.1737 -0.0216 0.2264 0.095 Uiso 1 1 calc R . . C27B C 0.9762(5) -0.0404(3) 0.0537(4) 0.0646(15) Uani 1 1 d . . . H27D H 0.9925 -0.0843 0.0249 0.097 Uiso 1 1 calc R . . H27E H 1.0323 -0.0065 0.0403 0.097 Uiso 1 1 calc R . . H27F H 0.8940 -0.0264 0.0170 0.097 Uiso 1 1 calc R . . C101 C 0.9223(5) 0.2801(3) 1.2136(5) 0.0572(15) Uani 1 1 d . . . H101 H 0.9664 0.2487 1.2661 0.069 Uiso 1 1 calc R . . C102 C 0.8918(7) 0.3426(5) 1.2485(6) 0.077(2) Uani 1 1 d . . . H102 H 0.9156 0.3538 1.3242 0.093 Uiso 1 1 calc R . . C103 C 0.8265(6) 0.3885(4) 1.1728(8) 0.090(2) Uani 1 1 d . . . H103 H 0.8048 0.4312 1.1961 0.108 Uiso 1 1 calc R . . C104 C 0.7929(6) 0.3712(4) 1.0617(7) 0.088(2) Uani 1 1 d . . . H104 H 0.7483 0.4024 1.0092 0.105 Uiso 1 1 calc R . . C105 C 0.8234(5) 0.3106(4) 1.0284(5) 0.0737(19) Uani 1 1 d . . . H105 H 0.7998 0.2999 0.9526 0.088 Uiso 1 1 calc R . . C106 C 0.8896(4) 0.2627(3) 1.1036(4) 0.0531(12) Uani 1 1 d . . . C107 C 0.9230(7) 0.1943(4) 1.0668(7) 0.094(2) Uani 1 1 d . . . H10A H 0.9460 0.1637 1.1300 0.141 Uiso 1 1 calc R . . H10B H 0.9904 0.1996 1.0349 0.141 Uiso 1 1 calc R . . H10C H 0.8542 0.1753 1.0118 0.141 Uiso 1 1 calc R . . C111 C 0.6219(5) -0.1431(3) 0.9109(5) 0.0666(15) Uani 1 1 d . . . H111 H 0.6422 -0.1647 0.9804 0.080 Uiso 1 1 calc R . . C112 C 0.5197(6) -0.1041(4) 0.8784(6) 0.084(2) Uani 1 1 d . . . H112 H 0.4697 -0.0993 0.9260 0.101 Uiso 1 1 calc R . . C113 C 0.4879(6) -0.0710(4) 0.7747(6) 0.083(2) Uani 1 1 d . . . H113 H 0.4182 -0.0436 0.7531 0.100 Uiso 1 1 calc R . . C114 C 0.5597(7) -0.0795(4) 0.7075(7) 0.087(2) Uani 1 1 d . . . H114 H 0.5407 -0.0572 0.6385 0.104 Uiso 1 1 calc R . . C115 C 0.6629(6) -0.1213(3) 0.7391(5) 0.0661(15) Uani 1 1 d . . . H115 H 0.7095 -0.1290 0.6893 0.079 Uiso 1 1 calc R . . C116 C 0.6959(5) -0.1507(3) 0.8409(5) 0.0614(14) Uani 1 1 d . . . C117 C 0.8086(6) -0.1902(4) 0.8756(6) 0.084(2) Uani 1 1 d . . . H11C H 0.8129 -0.2131 0.9451 0.126 Uiso 1 1 calc R . . H11D H 0.8772 -0.1596 0.8853 0.126 Uiso 1 1 calc R . . H11E H 0.8102 -0.2240 0.8195 0.126 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hf 0.01702(5) 0.02057(5) 0.01875(5) -0.00215(6) 0.00417(3) -0.00084(6) Cl1 0.0243(3) 0.0393(6) 0.0331(4) -0.0032(3) 0.0125(3) -0.0059(3) Cl2 0.0380(5) 0.0296(4) 0.0298(4) 0.0028(4) 0.0022(4) 0.0074(4) Fe1 0.0161(2) 0.0397(3) 0.0375(3) -0.0006(2) 0.00615(19) -0.0001(2) O1A 0.0201(10) 0.0345(13) 0.0280(11) -0.0100(9) 0.0121(9) -0.0059(9) N1A 0.0172(12) 0.0218(13) 0.0162(11) 0.0012(10) 0.0050(9) 0.0030(10) C1A 0.059(3) 0.062(4) 0.066(3) -0.010(2) 0.000(3) 0.028(3) C2A 0.0214(18) 0.067(3) 0.081(4) 0.006(3) 0.009(2) 0.009(2) C3A 0.060(3) 0.073(4) 0.054(3) -0.015(3) -0.019(2) 0.026(3) C4A 0.058(3) 0.151(8) 0.071(3) 0.072(5) 0.032(3) 0.063(4) C5A 0.044(3) 0.068(4) 0.105(5) 0.041(4) -0.021(3) -0.010(3) C10A 0.0210(14) 0.0248(16) 0.0304(16) 0.0035(13) 0.0059(12) -0.0037(13) C11A 0.0283(17) 0.033(2) 0.045(2) -0.0006(16) 0.0127(16) -0.0104(15) C12A 0.0299(19) 0.046(2) 0.052(2) 0.0057(19) 0.0190(17) -0.0107(17) C13A 0.0262(17) 0.048(2) 0.0351(19) 0.0023(16) 0.0164(15) -0.0023(16) C14A 0.0222(14) 0.0309(18) 0.0246(15) 0.0026(13) 0.0082(12) 0.0018(13) C15A 0.0195(14) 0.0222(15) 0.0226(14) -0.0028(12) 0.0012(12) 0.0003(12) C16A 0.0230(15) 0.0265(16) 0.0208(14) -0.0049(12) 0.0077(12) 0.0005(13) C17A 0.0292(17) 0.036(2) 0.0209(16) -0.0008(14) 0.0077(13) -0.0013(15) C18A 0.045(2) 0.058(3) 0.0276(18) 0.0033(17) 0.0203(16) 0.002(2) C19A 0.050(2) 0.073(3) 0.037(2) -0.004(2) 0.0267(19) 0.017(2) C20A 0.042(2) 0.048(3) 0.039(2) -0.0052(17) 0.0190(18) 0.0152(18) C21A 0.0267(16) 0.0299(18) 0.0263(16) -0.0035(13) 0.0080(13) 0.0015(14) C22A 0.0332(14) 0.034(2) 0.0214(12) 0.0071(17) 0.0058(11) -0.0011(18) C23A 0.056(3) 0.039(2) 0.041(2) 0.011(2) 0.008(2) -0.007(2) C24A 0.040(2) 0.044(2) 0.039(2) 0.0067(16) 0.0019(17) -0.0020(17) C25A 0.0342(18) 0.0303(18) 0.0298(17) 0.0013(14) 0.0120(14) 0.0118(15) C26A 0.041(2) 0.054(3) 0.046(3) 0.005(2) -0.002(2) 0.014(2) C27A 0.070(3) 0.037(2) 0.054(3) 0.000(2) 0.019(2) 0.003(2) Fe2 0.0241(2) 0.0331(3) 0.0301(2) 0.0060(2) 0.00035(19) 0.0036(2) O1B 0.0284(12) 0.0210(12) 0.0235(11) 0.0009(9) 0.0023(9) 0.0024(10) N1B 0.0235(13) 0.0175(12) 0.0199(12) 0.0001(10) 0.0066(11) 0.0010(10) C1B 0.0221(19) 0.097(4) 0.062(3) 0.032(3) 0.017(2) 0.002(2) C2B 0.028(2) 0.070(3) 0.064(3) 0.005(2) 0.016(2) 0.010(2) C3B 0.027(2) 0.075(4) 0.061(3) 0.014(3) -0.0055(19) 0.011(2) C4B 0.0322(19) 0.077(4) 0.092(4) -0.015(4) -0.015(2) -0.010(3) C5B 0.028(2) 0.059(4) 0.130(6) 0.034(4) 0.009(3) -0.008(2) C10B 0.0225(15) 0.0219(16) 0.0244(15) 0.0032(12) 0.0079(12) 0.0001(12) C11B 0.0327(18) 0.0243(17) 0.0361(18) 0.0096(14) 0.0114(14) 0.0053(15) C12B 0.053(2) 0.039(2) 0.0307(18) 0.0151(16) 0.0141(17) 0.0132(19) C13B 0.045(2) 0.042(2) 0.0217(16) 0.0048(15) 0.0057(15) 0.0079(18) C14B 0.0274(16) 0.027(2) 0.0193(13) 0.0042(12) 0.0077(11) 0.0041(12) C15B 0.0273(15) 0.0230(18) 0.0215(16) -0.0014(13) 0.0069(12) 0.0020(15) C16B 0.0362(18) 0.0214(16) 0.0187(14) 0.0001(12) 0.0034(13) 0.0044(14) C17B 0.045(2) 0.0201(16) 0.0267(16) -0.0001(13) 0.0062(15) -0.0030(15) C18B 0.075(3) 0.0212(18) 0.039(2) 0.0013(15) 0.013(2) -0.004(2) C19B 0.088(4) 0.0197(19) 0.044(2) -0.0037(17) 0.014(2) 0.015(2) C20B 0.068(3) 0.028(2) 0.040(2) -0.0045(18) 0.017(2) 0.020(2) C21B 0.045(2) 0.0286(19) 0.0239(16) 0.0000(13) 0.0087(15) 0.0075(16) C22B 0.040(2) 0.0270(18) 0.0366(19) 0.0033(15) 0.0058(16) -0.0110(16) C23B 0.046(2) 0.041(3) 0.043(2) 0.0086(19) 0.016(2) -0.012(2) C24B 0.052(3) 0.048(3) 0.058(3) 0.000(2) -0.001(2) -0.017(2) C25B 0.041(2) 0.040(2) 0.0355(19) -0.0012(16) 0.0189(16) 0.0114(18) C26B 0.042(3) 0.081(4) 0.063(3) -0.004(3) 0.007(2) 0.007(3) C27B 0.072(4) 0.082(4) 0.047(3) 0.014(3) 0.029(3) 0.004(3) C101 0.059(3) 0.068(4) 0.043(3) 0.017(3) 0.012(2) 0.000(3) C102 0.071(4) 0.101(6) 0.069(4) -0.012(4) 0.034(4) -0.014(4) C103 0.071(4) 0.060(4) 0.150(8) -0.002(5) 0.051(5) -0.004(3) C104 0.064(4) 0.080(5) 0.109(6) 0.034(4) 0.006(4) -0.005(3) C105 0.060(3) 0.099(5) 0.054(3) 0.022(3) 0.001(3) -0.025(3) C106 0.042(2) 0.067(3) 0.048(3) 0.003(2) 0.009(2) -0.010(2) C107 0.090(5) 0.088(5) 0.106(6) -0.035(4) 0.030(4) -0.024(4) C111 0.069(3) 0.083(4) 0.049(3) -0.019(3) 0.019(3) -0.006(3) C112 0.076(4) 0.106(6) 0.068(4) -0.017(4) 0.014(3) 0.011(4) C113 0.064(4) 0.084(5) 0.089(5) -0.014(4) -0.003(3) 0.012(3) C114 0.092(5) 0.069(4) 0.095(5) -0.004(4) 0.020(4) -0.022(4) C115 0.074(4) 0.063(4) 0.062(3) -0.010(3) 0.019(3) -0.030(3) C116 0.054(3) 0.052(3) 0.073(3) -0.023(3) 0.009(3) -0.017(2) C117 0.065(4) 0.065(4) 0.118(6) -0.031(4) 0.020(4) -0.009(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 Hf O1A 1.987(2) . ? Hf O1B 1.990(2) . ? Hf N1A 2.334(3) . ? Hf N1B 2.338(3) . ? Hf Cl1 2.4350(8) . ? Hf Cl2 2.4399(9) . ? Fe1 C5A 2.027(6) . ? Fe1 C4A 2.031(5) . ? Fe1 C1A 2.037(5) . ? Fe1 C11A 2.041(4) . ? Fe1 C12A 2.045(4) . ? Fe1 C3A 2.049(5) . ? Fe1 C2A 2.052(4) . ? Fe1 C10A 2.053(3) . ? Fe1 C13A 2.063(4) . ? Fe1 C14A 2.094(3) . ? O1A C14A 1.322(4) . ? N1A C15A 1.312(4) . ? N1A C16A 1.465(4) . ? C1A C2A 1.363(7) . ? C1A C5A 1.366(9) . ? C2A C3A 1.384(8) . ? C3A C4A 1.425(10) . ? C4A C5A 1.401(10) . ? C10A C15A 1.423(5) . ? C10A C14A 1.440(5) . ? C10A C11A 1.441(5) . ? C11A C12A 1.419(6) . ? C12A C13A 1.424(6) . ? C13A C14A 1.427(5) . ? C16A C17A 1.398(5) . ? C16A C21A 1.413(5) . ? C17A C18A 1.391(5) . ? C17A C22A 1.506(6) . ? C18A C19A 1.384(7) . ? C19A C20A 1.378(6) . ? C20A C21A 1.389(5) . ? C21A C25A 1.516(5) . ? C22A C24A 1.530(5) . ? C22A C23A 1.531(6) . ? C25A C27A 1.522(6) . ? C25A C26A 1.542(6) . ? Fe2 C13B 2.015(4) . ? Fe2 C12B 2.031(4) . ? Fe2 C2B 2.036(5) . ? Fe2 C1B 2.040(4) . ? Fe2 C3B 2.043(4) . ? Fe2 C5B 2.044(5) . ? Fe2 C14B 2.049(3) . ? Fe2 C4B 2.051(5) . ? Fe2 C11B 2.068(4) . ? Fe2 C10B 2.098(3) . ? O1B C10B 1.327(4) . ? N1B C15B 1.301(4) . ? N1B C16B 1.468(4) . ? C1B C5B 1.403(9) . ? C1B C2B 1.414(7) . ? C2B C3B 1.419(7) . ? C3B C4B 1.420(10) . ? C4B C5B 1.415(8) . ? C10B C11B 1.425(5) . ? C10B C14B 1.431(5) . ? C11B C12B 1.425(6) . ? C12B C13B 1.418(6) . ? C13B C14B 1.442(5) . ? C14B C15B 1.427(5) . ? C16B C17B 1.400(5) . ? C16B C21B 1.404(5) . ? C17B C18B 1.399(5) . ? C17B C22B 1.519(6) . ? C18B C19B 1.376(8) . ? C19B C20B 1.373(8) . ? C20B C21B 1.405(6) . ? C21B C25B 1.519(6) . ? C22B C23B 1.530(6) . ? C22B C24B 1.536(6) . ? C25B C27B 1.524(6) . ? C25B C26B 1.535(6) . ? C101 C106 1.372(7) . ? C101 C102 1.374(10) . ? C102 C103 1.372(11) . ? C103 C104 1.384(11) . ? C104 C105 1.333(11) . ? C105 C106 1.397(8) . ? C106 C107 1.498(9) . ? C111 C112 1.365(9) . ? C111 C116 1.388(8) . ? C112 C113 1.410(10) . ? C113 C114 1.343(10) . ? C114 C115 1.405(10) . ? C115 C116 1.358(8) . ? C116 C117 1.468(9) . ? 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 O1A Hf O1B 92.17(10) . . ? O1A Hf N1A 82.27(9) . . ? O1B Hf N1A 90.36(10) . . ? O1A Hf N1B 92.52(9) . . ? O1B Hf N1B 81.82(9) . . ? N1A Hf N1B 170.46(9) . . ? O1A Hf Cl1 169.31(7) . . ? O1B Hf Cl1 90.26(8) . . ? N1A Hf Cl1 87.30(7) . . ? N1B Hf Cl1 98.13(7) . . ? O1A Hf Cl2 89.28(8) . . ? O1B Hf Cl2 168.51(7) . . ? N1A Hf Cl2 101.13(7) . . ? N1B Hf Cl2 86.73(7) . . ? Cl1 Hf Cl2 90.42(3) . . ? C5A Fe1 C4A 40.4(3) . . ? C5A Fe1 C1A 39.3(3) . . ? C4A Fe1 C1A 66.7(3) . . ? C5A Fe1 C11A 161.4(3) . . ? C4A Fe1 C11A 126.8(3) . . ? C1A Fe1 C11A 159.0(2) . . ? C5A Fe1 C12A 155.9(3) . . ? C4A Fe1 C12A 161.1(3) . . ? C1A Fe1 C12A 121.2(2) . . ? C11A Fe1 C12A 40.65(16) . . ? C5A Fe1 C3A 67.7(3) . . ? C4A Fe1 C3A 40.9(3) . . ? C1A Fe1 C3A 66.4(2) . . ? C11A Fe1 C3A 111.8(2) . . ? C12A Fe1 C3A 123.4(2) . . ? C5A Fe1 C2A 66.2(2) . . ? C4A Fe1 C2A 66.9(2) . . ? C1A Fe1 C2A 38.9(2) . . ? C11A Fe1 C2A 126.14(19) . . ? C12A Fe1 C2A 107.53(19) . . ? C3A Fe1 C2A 39.4(2) . . ? C5A Fe1 C10A 123.7(2) . . ? C4A Fe1 C10A 111.96(17) . . ? C1A Fe1 C10A 156.01(19) . . ? C11A Fe1 C10A 41.22(13) . . ? C12A Fe1 C10A 68.30(14) . . ? C3A Fe1 C10A 129.57(19) . . ? C2A Fe1 C10A 164.69(19) . . ? C5A Fe1 C13A 120.0(3) . . ? C4A Fe1 C13A 158.3(3) . . ? C1A Fe1 C13A 103.7(2) . . ? C11A Fe1 C13A 68.84(17) . . ? C12A Fe1 C13A 40.56(17) . . ? C3A Fe1 C13A 155.1(2) . . ? C2A Fe1 C13A 118.68(19) . . ? C10A Fe1 C13A 68.44(14) . . ? C5A Fe1 C14A 106.76(19) . . ? C4A Fe1 C14A 125.8(2) . . ? C1A Fe1 C14A 119.01(19) . . ? C11A Fe1 C14A 68.63(14) . . ? C12A Fe1 C14A 67.65(15) . . ? C3A Fe1 C14A 164.7(2) . . ? C2A Fe1 C14A 152.99(19) . . ? C10A Fe1 C14A 40.61(13) . . ? C13A Fe1 C14A 40.16(13) . . ? C14A O1A Hf 137.7(2) . . ? C15A N1A C16A 112.5(3) . . ? C15A N1A Hf 125.6(2) . . ? C16A N1A Hf 121.7(2) . . ? C2A C1A C5A 109.4(6) . . ? C2A C1A Fe1 71.1(3) . . ? C5A C1A Fe1 70.0(3) . . ? C1A C2A C3A 109.1(5) . . ? C1A C2A Fe1 70.0(3) . . ? C3A C2A Fe1 70.2(3) . . ? C2A C3A C4A 106.5(5) . . ? C2A C3A Fe1 70.4(3) . . ? C4A C3A Fe1 68.9(3) . . ? C5A C4A C3A 106.9(5) . . ? C5A C4A Fe1 69.7(3) . . ? C3A C4A Fe1 70.2(3) . . ? C1A C5A C4A 108.0(5) . . ? C1A C5A Fe1 70.8(3) . . ? C4A C5A Fe1 70.0(4) . . ? C15A C10A C14A 124.7(3) . . ? C15A C10A C11A 127.3(3) . . ? C14A C10A C11A 108.0(3) . . ? C15A C10A Fe1 124.2(2) . . ? C14A C10A Fe1 71.20(19) . . ? C11A C10A Fe1 68.9(2) . . ? C12A C11A C10A 107.1(3) . . ? C12A C11A Fe1 69.8(2) . . ? C10A C11A Fe1 69.9(2) . . ? C11A C12A C13A 109.3(3) . . ? C11A C12A Fe1 69.5(2) . . ? C13A C12A Fe1 70.4(2) . . ? C12A C13A C14A 107.8(3) . . ? C12A C13A Fe1 69.1(2) . . ? C14A C13A Fe1 71.09(19) . . ? O1A C14A C13A 129.1(3) . . ? O1A C14A C10A 123.2(3) . . ? C13A C14A C10A 107.7(3) . . ? O1A C14A Fe1 129.5(2) . . ? C13A C14A Fe1 68.74(19) . . ? C10A C14A Fe1 68.19(18) . . ? N1A C15A C10A 125.9(3) . . ? C17A C16A C21A 122.5(3) . . ? C17A C16A N1A 119.2(3) . . ? C21A C16A N1A 118.3(3) . . ? C18A C17A C16A 117.4(4) . . ? C18A C17A C22A 119.1(3) . . ? C16A C17A C22A 123.4(3) . . ? C19A C18A C17A 121.3(4) . . ? C20A C19A C18A 120.0(4) . . ? C19A C20A C21A 121.6(4) . . ? C20A C21A C16A 117.1(3) . . ? C20A C21A C25A 119.1(3) . . ? C16A C21A C25A 123.8(3) . . ? C17A C22A C24A 111.7(4) . . ? C17A C22A C23A 111.6(3) . . ? C24A C22A C23A 110.8(3) . . ? C21A C25A C27A 110.9(3) . . ? C21A C25A C26A 110.2(3) . . ? C27A C25A C26A 111.3(4) . . ? C13B Fe2 C12B 41.03(17) . . ? C13B Fe2 C2B 159.10(18) . . ? C12B Fe2 C2B 121.3(2) . . ? C13B Fe2 C1B 159.4(2) . . ? C12B Fe2 C1B 158.5(2) . . ? C2B Fe2 C1B 40.6(2) . . ? C13B Fe2 C3B 123.81(19) . . ? C12B Fe2 C3B 105.7(2) . . ? C2B Fe2 C3B 40.7(2) . . ? C1B Fe2 C3B 68.0(2) . . ? C13B Fe2 C5B 124.3(3) . . ? C12B Fe2 C5B 158.4(3) . . ? C2B Fe2 C5B 67.9(3) . . ? C1B Fe2 C5B 40.2(2) . . ? C3B Fe2 C5B 67.6(2) . . ? C13B Fe2 C14B 41.55(14) . . ? C12B Fe2 C14B 68.65(15) . . ? C2B Fe2 C14B 156.00(17) . . ? C1B Fe2 C14B 123.08(16) . . ? C3B Fe2 C14B 163.03(19) . . ? C5B Fe2 C14B 111.46(18) . . ? C13B Fe2 C4B 108.6(2) . . ? C12B Fe2 C4B 121.2(2) . . ? C2B Fe2 C4B 68.7(2) . . ? C1B Fe2 C4B 68.3(2) . . ? C3B Fe2 C4B 40.6(3) . . ? C5B Fe2 C4B 40.4(3) . . ? C14B Fe2 C4B 127.5(2) . . ? C13B Fe2 C11B 69.31(16) . . ? C12B Fe2 C11B 40.66(16) . . ? C2B Fe2 C11B 103.9(2) . . ? C1B Fe2 C11B 122.6(2) . . ? C3B Fe2 C11B 118.3(2) . . ? C5B Fe2 C11B 160.9(2) . . ? C14B Fe2 C11B 68.58(14) . . ? C4B Fe2 C11B 154.7(2) . . ? C13B Fe2 C10B 68.58(15) . . ? C12B Fe2 C10B 67.39(15) . . ? C2B Fe2 C10B 119.57(18) . . ? C1B Fe2 C10B 108.66(17) . . ? C3B Fe2 C10B 153.8(2) . . ? C5B Fe2 C10B 127.66(18) . . ? C14B Fe2 C10B 40.36(14) . . ? C4B Fe2 C10B 164.5(2) . . ? C11B Fe2 C10B 39.99(13) . . ? C10B O1B Hf 138.2(2) . . ? C15B N1B C16B 112.2(3) . . ? C15B N1B Hf 126.3(2) . . ? C16B N1B Hf 121.43(19) . . ? C5B C1B C2B 108.1(5) . . ? C5B C1B Fe2 70.1(3) . . ? C2B C1B Fe2 69.5(3) . . ? C1B C2B C3B 107.4(5) . . ? C1B C2B Fe2 69.9(3) . . ? C3B C2B Fe2 69.9(3) . . ? C2B C3B C4B 108.7(5) . . ? C2B C3B Fe2 69.4(2) . . ? C4B C3B Fe2 70.0(3) . . ? C5B C4B C3B 106.7(6) . . ? C5B C4B Fe2 69.5(3) . . ? C3B C4B Fe2 69.4(3) . . ? C1B C5B C4B 109.2(5) . . ? C1B C5B Fe2 69.8(3) . . ? C4B C5B Fe2 70.1(3) . . ? O1B C10B C11B 128.7(3) . . ? O1B C10B C14B 122.7(3) . . ? C11B C10B C14B 108.6(3) . . ? O1B C10B Fe2 129.6(2) . . ? C11B C10B Fe2 68.9(2) . . ? C14B C10B Fe2 67.96(19) . . ? C10B C11B C12B 107.1(3) . . ? C10B C11B Fe2 71.2(2) . . ? C12B C11B Fe2 68.3(2) . . ? C13B C12B C11B 109.5(3) . . ? C13B C12B Fe2 68.9(2) . . ? C11B C12B Fe2 71.0(2) . . ? C12B C13B C14B 107.1(3) . . ? C12B C13B Fe2 70.1(2) . . ? C14B C13B Fe2 70.5(2) . . ? C15B C14B C10B 125.2(3) . . ? C15B C14B C13B 127.2(3) . . ? C10B C14B C13B 107.6(3) . . ? C15B C14B Fe2 123.8(3) . . ? C10B C14B Fe2 71.68(19) . . ? C13B C14B Fe2 68.0(2) . . ? N1B C15B C14B 125.5(3) . . ? C17B C16B C21B 122.8(3) . . ? C17B C16B N1B 119.3(3) . . ? C21B C16B N1B 117.9(3) . . ? C18B C17B C16B 116.6(4) . . ? C18B C17B C22B 120.2(4) . . ? C16B C17B C22B 123.2(3) . . ? C19B C18B C17B 121.9(4) . . ? C20B C19B C18B 120.4(4) . . ? C19B C20B C21B 120.8(5) . . ? C16B C21B C20B 117.4(4) . . ? C16B C21B C25B 122.1(3) . . ? C20B C21B C25B 120.5(4) . . ? C17B C22B C23B 111.3(3) . . ? C17B C22B C24B 111.8(4) . . ? C23B C22B C24B 110.1(4) . . ? C21B C25B C27B 111.0(4) . . ? C21B C25B C26B 113.1(4) . . ? C27B C25B C26B 110.6(4) . . ? C106 C101 C102 121.2(6) . . ? C103 C102 C101 119.9(7) . . ? C102 C103 C104 119.2(7) . . ? C105 C104 C103 120.5(7) . . ? C104 C105 C106 121.6(6) . . ? C101 C106 C105 117.6(6) . . ? C101 C106 C107 120.6(6) . . ? C105 C106 C107 121.8(6) . . ? C112 C111 C116 119.8(6) . . ? C111 C112 C113 121.1(7) . . ? C114 C113 C112 118.4(7) . . ? C113 C114 C115 120.7(7) . . ? C116 C115 C114 120.5(6) . . ? C115 C116 C111 119.3(6) . . ? C115 C116 C117 119.9(6) . . ? C111 C116 C117 120.8(6) . . ? 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 O1B Hf O1A C14A 83.0(3) . . . . ? N1A Hf O1A C14A -7.1(3) . . . . ? N1B Hf O1A C14A 164.9(3) . . . . ? Cl1 Hf O1A C14A -20.0(7) . . . . ? Cl2 Hf O1A C14A -108.4(3) . . . . ? O1A Hf N1A C15A 6.5(3) . . . . ? O1B Hf N1A C15A -85.7(3) . . . . ? Cl1 Hf N1A C15A -175.9(3) . . . . ? Cl2 Hf N1A C15A 94.2(3) . . . . ? O1A Hf N1A C16A -178.8(2) . . . . ? O1B Hf N1A C16A 89.0(2) . . . . ? Cl1 Hf N1A C16A -1.2(2) . . . . ? Cl2 Hf N1A C16A -91.1(2) . . . . ? C5A Fe1 C1A C2A -119.9(5) . . . . ? C4A Fe1 C1A C2A -81.6(4) . . . . ? C11A Fe1 C1A C2A 52.8(7) . . . . ? C12A Fe1 C1A C2A 79.1(4) . . . . ? C3A Fe1 C1A C2A -36.8(4) . . . . ? C10A Fe1 C1A C2A -173.6(4) . . . . ? C13A Fe1 C1A C2A 119.0(3) . . . . ? C14A Fe1 C1A C2A 159.2(3) . . . . ? C4A Fe1 C1A C5A 38.3(4) . . . . ? C11A Fe1 C1A C5A 172.7(5) . . . . ? C12A Fe1 C1A C5A -161.0(4) . . . . ? C3A Fe1 C1A C5A 83.1(4) . . . . ? C2A Fe1 C1A C5A 119.9(5) . . . . ? C10A Fe1 C1A C5A -53.7(6) . . . . ? C13A Fe1 C1A C5A -121.1(4) . . . . ? C14A Fe1 C1A C5A -80.9(4) . . . . ? C5A C1A C2A C3A -0.3(6) . . . . ? Fe1 C1A C2A C3A 59.4(4) . . . . ? C5A C1A C2A Fe1 -59.7(4) . . . . ? C5A Fe1 C2A C1A 36.9(4) . . . . ? C4A Fe1 C2A C1A 81.0(5) . . . . ? C11A Fe1 C2A C1A -159.3(3) . . . . ? C12A Fe1 C2A C1A -118.3(4) . . . . ? C3A Fe1 C2A C1A 120.2(5) . . . . ? C10A Fe1 C2A C1A 170.1(6) . . . . ? C13A Fe1 C2A C1A -75.6(4) . . . . ? C14A Fe1 C2A C1A -43.2(6) . . . . ? C5A Fe1 C2A C3A -83.3(5) . . . . ? C4A Fe1 C2A C3A -39.1(4) . . . . ? C1A Fe1 C2A C3A -120.2(5) . . . . ? C11A Fe1 C2A C3A 80.6(4) . . . . ? C12A Fe1 C2A C3A 121.6(4) . . . . ? C10A Fe1 C2A C3A 49.9(9) . . . . ? C13A Fe1 C2A C3A 164.3(4) . . . . ? C14A Fe1 C2A C3A -163.4(4) . . . . ? C1A C2A C3A C4A 0.4(6) . . . . ? Fe1 C2A C3A C4A 59.7(3) . . . . ? C1A C2A C3A Fe1 -59.3(4) . . . . ? C5A Fe1 C3A C2A 79.1(4) . . . . ? C4A Fe1 C3A C2A 117.5(6) . . . . ? C1A Fe1 C3A C2A 36.4(4) . . . . ? C11A Fe1 C3A C2A -120.9(3) . . . . ? C12A Fe1 C3A C2A -76.5(4) . . . . ? C10A Fe1 C3A C2A -164.8(3) . . . . ? C13A Fe1 C3A C2A -34.4(7) . . . . ? C14A Fe1 C3A C2A 150.5(6) . . . . ? C5A Fe1 C3A C4A -38.4(4) . . . . ? C1A Fe1 C3A C4A -81.1(4) . . . . ? C11A Fe1 C3A C4A 121.6(4) . . . . ? C12A Fe1 C3A C4A 166.0(4) . . . . ? C2A Fe1 C3A C4A -117.5(6) . . . . ? C10A Fe1 C3A C4A 77.7(5) . . . . ? C13A Fe1 C3A C4A -151.9(5) . . . . ? C14A Fe1 C3A C4A 33.0(10) . . . . ? C2A C3A C4A C5A -0.3(6) . . . . ? Fe1 C3A C4A C5A 60.3(4) . . . . ? C2A C3A C4A Fe1 -60.6(4) . . . . ? C1A Fe1 C4A C5A -37.3(3) . . . . ? C11A Fe1 C4A C5A 161.4(3) . . . . ? C12A Fe1 C4A C5A -156.3(6) . . . . ? C3A Fe1 C4A C5A -117.6(5) . . . . ? C2A Fe1 C4A C5A -79.8(4) . . . . ? C10A Fe1 C4A C5A 116.7(3) . . . . ? C13A Fe1 C4A C5A 30.1(6) . . . . ? C14A Fe1 C4A C5A 72.6(4) . . . . ? C5A Fe1 C4A C3A 117.6(5) . . . . ? C1A Fe1 C4A C3A 80.3(4) . . . . ? C11A Fe1 C4A C3A -81.0(4) . . . . ? C12A Fe1 C4A C3A -38.7(7) . . . . ? C2A Fe1 C4A C3A 37.8(3) . . . . ? C10A Fe1 C4A C3A -125.7(3) . . . . ? C13A Fe1 C4A C3A 147.7(5) . . . . ? C14A Fe1 C4A C3A -169.8(3) . . . . ? C2A C1A C5A C4A 0.1(6) . . . . ? Fe1 C1A C5A C4A -60.3(4) . . . . ? C2A C1A C5A Fe1 60.4(4) . . . . ? C3A C4A C5A C1A 0.2(6) . . . . ? Fe1 C4A C5A C1A 60.8(4) . . . . ? C3A C4A C5A Fe1 -60.7(4) . . . . ? C4A Fe1 C5A C1A -118.4(5) . . . . ? C11A Fe1 C5A C1A -171.8(5) . . . . ? C12A Fe1 C5A C1A 43.0(6) . . . . ? C3A Fe1 C5A C1A -79.6(4) . . . . ? C2A Fe1 C5A C1A -36.6(3) . . . . ? C10A Fe1 C5A C1A 156.8(3) . . . . ? C13A Fe1 C5A C1A 74.0(4) . . . . ? C14A Fe1 C5A C1A 115.6(3) . . . . ? C1A Fe1 C5A C4A 118.4(5) . . . . ? C11A Fe1 C5A C4A -53.4(7) . . . . ? C12A Fe1 C5A C4A 161.4(4) . . . . ? C3A Fe1 C5A C4A 38.8(3) . . . . ? C2A Fe1 C5A C4A 81.8(4) . . . . ? C10A Fe1 C5A C4A -84.8(3) . . . . ? C13A Fe1 C5A C4A -167.6(3) . . . . ? C14A Fe1 C5A C4A -126.0(3) . . . . ? C5A Fe1 C10A C15A 43.9(4) . . . . ? C4A Fe1 C10A C15A -0.1(4) . . . . ? C1A Fe1 C10A C15A 81.7(6) . . . . ? C11A Fe1 C10A C15A -121.5(4) . . . . ? C12A Fe1 C10A C15A -159.8(3) . . . . ? C3A Fe1 C10A C15A -43.7(4) . . . . ? C2A Fe1 C10A C15A -82.8(8) . . . . ? C13A Fe1 C10A C15A 156.4(3) . . . . ? C14A Fe1 C10A C15A 119.7(4) . . . . ? C5A Fe1 C10A C14A -75.8(4) . . . . ? C4A Fe1 C10A C14A -119.9(3) . . . . ? C1A Fe1 C10A C14A -38.0(6) . . . . ? C11A Fe1 C10A C14A 118.8(3) . . . . ? C12A Fe1 C10A C14A 80.5(2) . . . . ? C3A Fe1 C10A C14A -163.4(3) . . . . ? C2A Fe1 C10A C14A 157.5(7) . . . . ? C13A Fe1 C10A C14A 36.7(2) . . . . ? C5A Fe1 C10A C11A 165.4(3) . . . . ? C4A Fe1 C10A C11A 121.3(4) . . . . ? C1A Fe1 C10A C11A -156.8(5) . . . . ? C12A Fe1 C10A C11A -38.3(2) . . . . ? C3A Fe1 C10A C11A 77.8(4) . . . . ? C2A Fe1 C10A C11A 38.7(8) . . . . ? C13A Fe1 C10A C11A -82.1(2) . . . . ? C14A Fe1 C10A C11A -118.8(3) . . . . ? C15A C10A C11A C12A 177.8(3) . . . . ? C14A C10A C11A C12A -0.5(4) . . . . ? Fe1 C10A C11A C12A 60.2(3) . . . . ? C15A C10A C11A Fe1 117.6(3) . . . . ? C14A C10A C11A Fe1 -60.7(2) . . . . ? C5A Fe1 C11A C12A -159.0(7) . . . . ? C4A Fe1 C11A C12A 160.4(3) . . . . ? C1A Fe1 C11A C12A 35.5(6) . . . . ? C3A Fe1 C11A C12A 116.3(3) . . . . ? C2A Fe1 C11A C12A 73.9(3) . . . . ? C10A Fe1 C11A C12A -117.9(3) . . . . ? C13A Fe1 C11A C12A -36.9(2) . . . . ? C14A Fe1 C11A C12A -80.1(2) . . . . ? C5A Fe1 C11A C10A -41.1(8) . . . . ? C4A Fe1 C11A C10A -81.6(3) . . . . ? C1A Fe1 C11A C10A 153.5(5) . . . . ? C12A Fe1 C11A C10A 117.9(3) . . . . ? C3A Fe1 C11A C10A -125.8(3) . . . . ? C2A Fe1 C11A C10A -168.2(3) . . . . ? C13A Fe1 C11A C10A 81.0(2) . . . . ? C14A Fe1 C11A C10A 37.8(2) . . . . ? C10A C11A C12A C13A -1.0(5) . . . . ? Fe1 C11A C12A C13A 59.3(3) . . . . ? C10A C11A C12A Fe1 -60.2(3) . . . . ? C5A Fe1 C12A C11A 163.8(4) . . . . ? C4A Fe1 C12A C11A -55.8(6) . . . . ? C1A Fe1 C12A C11A -165.9(3) . . . . ? C3A Fe1 C12A C11A -85.2(3) . . . . ? C2A Fe1 C12A C11A -125.5(3) . . . . ? C10A Fe1 C12A C11A 38.8(2) . . . . ? C13A Fe1 C12A C11A 120.6(3) . . . . ? C14A Fe1 C12A C11A 82.8(2) . . . . ? C5A Fe1 C12A C13A 43.2(5) . . . . ? C4A Fe1 C12A C13A -176.4(5) . . . . ? C1A Fe1 C12A C13A 73.5(3) . . . . ? C11A Fe1 C12A C13A -120.6(3) . . . . ? C3A Fe1 C12A C13A 154.3(3) . . . . ? C2A Fe1 C12A C13A 113.9(3) . . . . ? C10A Fe1 C12A C13A -81.8(2) . . . . ? C14A Fe1 C12A C13A -37.8(2) . . . . ? C11A C12A C13A C14A 2.1(5) . . . . ? Fe1 C12A C13A C14A 60.8(3) . . . . ? C11A C12A C13A Fe1 -58.7(3) . . . . ? C5A Fe1 C13A C12A -161.2(3) . . . . ? C4A Fe1 C13A C12A 176.8(5) . . . . ? C1A Fe1 C13A C12A -122.4(3) . . . . ? C11A Fe1 C13A C12A 37.0(2) . . . . ? C3A Fe1 C13A C12A -59.5(6) . . . . ? C2A Fe1 C13A C12A -83.6(3) . . . . ? C10A Fe1 C13A C12A 81.4(2) . . . . ? C14A Fe1 C13A C12A 118.5(3) . . . . ? C5A Fe1 C13A C14A 80.3(3) . . . . ? C4A Fe1 C13A C14A 58.3(6) . . . . ? C1A Fe1 C13A C14A 119.1(3) . . . . ? C11A Fe1 C13A C14A -81.5(2) . . . . ? C12A Fe1 C13A C14A -118.5(3) . . . . ? C3A Fe1 C13A C14A -178.0(5) . . . . ? C2A Fe1 C13A C14A 157.9(3) . . . . ? C10A Fe1 C13A C14A -37.1(2) . . . . ? Hf O1A C14A C13A -175.1(3) . . . . ? Hf O1A C14A C10A 3.3(5) . . . . ? Hf O1A C14A Fe1 91.2(4) . . . . ? C12A C13A C14A O1A 176.2(4) . . . . ? Fe1 C13A C14A O1A -124.3(4) . . . . ? C12A C13A C14A C10A -2.4(4) . . . . ? Fe1 C13A C14A C10A 57.2(2) . . . . ? C12A C13A C14A Fe1 -59.5(3) . . . . ? C15A C10A C14A O1A 4.7(5) . . . . ? C11A C10A C14A O1A -176.9(3) . . . . ? Fe1 C10A C14A O1A 123.8(3) . . . . ? C15A C10A C14A C13A -176.6(3) . . . . ? C11A C10A C14A C13A 1.8(4) . . . . ? Fe1 C10A C14A C13A -57.5(2) . . . . ? C15A C10A C14A Fe1 -119.1(3) . . . . ? C11A C10A C14A Fe1 59.3(2) . . . . ? C5A Fe1 C14A O1A 6.9(4) . . . . ? C4A Fe1 C14A O1A -33.4(5) . . . . ? C1A Fe1 C14A O1A 47.6(4) . . . . ? C11A Fe1 C14A O1A -154.1(3) . . . . ? C12A Fe1 C14A O1A 162.0(3) . . . . ? C3A Fe1 C14A O1A -59.4(9) . . . . ? C2A Fe1 C14A O1A 77.1(5) . . . . ? C10A Fe1 C14A O1A -115.8(4) . . . . ? C13A Fe1 C14A O1A 123.8(4) . . . . ? C5A Fe1 C14A C13A -116.9(3) . . . . ? C4A Fe1 C14A C13A -157.2(4) . . . . ? C1A Fe1 C14A C13A -76.2(3) . . . . ? C11A Fe1 C14A C13A 82.1(3) . . . . ? C12A Fe1 C14A C13A 38.2(2) . . . . ? C3A Fe1 C14A C13A 176.8(7) . . . . ? C2A Fe1 C14A C13A -46.7(5) . . . . ? C10A Fe1 C14A C13A 120.4(3) . . . . ? C5A Fe1 C14A C10A 122.6(3) . . . . ? C4A Fe1 C14A C10A 82.4(4) . . . . ? C1A Fe1 C14A C10A 163.4(3) . . . . ? C11A Fe1 C14A C10A -38.3(2) . . . . ? C12A Fe1 C14A C10A -82.3(2) . . . . ? C3A Fe1 C14A C10A 56.3(8) . . . . ? C2A Fe1 C14A C10A -167.1(4) . . . . ? C13A Fe1 C14A C10A -120.4(3) . . . . ? C16A N1A C15A C10A -178.0(3) . . . . ? Hf N1A C15A C10A -2.9(5) . . . . ? C14A C10A C15A N1A -4.1(5) . . . . ? C11A C10A C15A N1A 177.8(3) . . . . ? Fe1 C10A C15A N1A -93.9(4) . . . . ? C15A N1A C16A C17A -97.4(4) . . . . ? Hf N1A C16A C17A 87.3(3) . . . . ? C15A N1A C16A C21A 82.2(4) . . . . ? Hf N1A C16A C21A -93.2(3) . . . . ? C21A C16A C17A C18A 0.0(6) . . . . ? N1A C16A C17A C18A 179.5(3) . . . . ? C21A C16A C17A C22A -179.1(3) . . . . ? N1A C16A C17A C22A 0.5(5) . . . . ? C16A C17A C18A C19A -0.5(6) . . . . ? C22A C17A C18A C19A 178.6(4) . . . . ? C17A C18A C19A C20A 0.0(8) . . . . ? C18A C19A C20A C21A 1.1(8) . . . . ? C19A C20A C21A C16A -1.6(6) . . . . ? C19A C20A C21A C25A 178.3(4) . . . . ? C17A C16A C21A C20A 1.1(5) . . . . ? N1A C16A C21A C20A -178.5(3) . . . . ? C17A C16A C21A C25A -178.8(3) . . . . ? N1A C16A C21A C25A 1.6(5) . . . . ? C18A C17A C22A C24A -64.4(5) . . . . ? C16A C17A C22A C24A 114.6(4) . . . . ? C18A C17A C22A C23A 60.2(5) . . . . ? C16A C17A C22A C23A -120.8(4) . . . . ? C20A C21A C25A C27A 63.1(5) . . . . ? C16A C21A C25A C27A -117.0(4) . . . . ? C20A C21A C25A C26A -60.6(5) . . . . ? C16A C21A C25A C26A 119.3(4) . . . . ? O1A Hf O1B C10B 88.8(3) . . . . ? N1A Hf O1B C10B 171.0(3) . . . . ? N1B Hf O1B C10B -3.5(3) . . . . ? Cl1 Hf O1B C10B -101.6(3) . . . . ? Cl2 Hf O1B C10B -8.3(6) . . . . ? O1A Hf N1B C15B -89.4(3) . . . . ? O1B Hf N1B C15B 2.4(3) . . . . ? Cl1 Hf N1B C15B 91.5(3) . . . . ? Cl2 Hf N1B C15B -178.5(3) . . . . ? O1A Hf N1B C16B 88.1(2) . . . . ? O1B Hf N1B C16B 179.9(2) . . . . ? Cl1 Hf N1B C16B -91.0(2) . . . . ? Cl2 Hf N1B C16B -1.0(2) . . . . ? C13B Fe2 C1B C5B -48.2(6) . . . . ? C12B Fe2 C1B C5B 157.6(5) . . . . ? C2B Fe2 C1B C5B 119.2(4) . . . . ? C3B Fe2 C1B C5B 80.9(3) . . . . ? C14B Fe2 C1B C5B -84.6(3) . . . . ? C4B Fe2 C1B C5B 37.0(3) . . . . ? C11B Fe2 C1B C5B -168.8(3) . . . . ? C10B Fe2 C1B C5B -126.8(3) . . . . ? C13B Fe2 C1B C2B -167.4(5) . . . . ? C12B Fe2 C1B C2B 38.4(6) . . . . ? C3B Fe2 C1B C2B -38.3(3) . . . . ? C5B Fe2 C1B C2B -119.2(4) . . . . ? C14B Fe2 C1B C2B 156.3(3) . . . . ? C4B Fe2 C1B C2B -82.2(4) . . . . ? C11B Fe2 C1B C2B 72.0(3) . . . . ? C10B Fe2 C1B C2B 114.0(3) . . . . ? C5B C1B C2B C3B 0.4(5) . . . . ? Fe2 C1B C2B C3B 60.1(3) . . . . ? C5B C1B C2B Fe2 -59.7(3) . . . . ? C13B Fe2 C2B C1B 167.6(5) . . . . ? C12B Fe2 C2B C1B -164.5(3) . . . . ? C3B Fe2 C2B C1B 118.2(5) . . . . ? C5B Fe2 C2B C1B 37.4(3) . . . . ? C14B Fe2 C2B C1B -56.0(6) . . . . ? C4B Fe2 C2B C1B 81.1(4) . . . . ? C11B Fe2 C2B C1B -124.3(3) . . . . ? C10B Fe2 C2B C1B -84.4(4) . . . . ? C13B Fe2 C2B C3B 49.3(7) . . . . ? C12B Fe2 C2B C3B 77.2(4) . . . . ? C1B Fe2 C2B C3B -118.2(5) . . . . ? C5B Fe2 C2B C3B -80.8(4) . . . . ? C14B Fe2 C2B C3B -174.3(4) . . . . ? C4B Fe2 C2B C3B -37.2(4) . . . . ? C11B Fe2 C2B C3B 117.4(3) . . . . ? C10B Fe2 C2B C3B 157.3(3) . . . . ? C1B C2B C3B C4B -0.9(5) . . . . ? Fe2 C2B C3B C4B 59.1(4) . . . . ? C1B C2B C3B Fe2 -60.1(3) . . . . ? C13B Fe2 C3B C2B -161.0(3) . . . . ? C12B Fe2 C3B C2B -120.0(3) . . . . ? C1B Fe2 C3B C2B 38.2(4) . . . . ? C5B Fe2 C3B C2B 81.7(4) . . . . ? C14B Fe2 C3B C2B 172.0(5) . . . . ? C4B Fe2 C3B C2B 120.1(5) . . . . ? C11B Fe2 C3B C2B -78.1(4) . . . . ? C10B Fe2 C3B C2B -49.5(6) . . . . ? C13B Fe2 C3B C4B 78.9(4) . . . . ? C12B Fe2 C3B C4B 119.9(4) . . . . ? C2B Fe2 C3B C4B -120.1(5) . . . . ? C1B Fe2 C3B C4B -81.9(4) . . . . ? C5B Fe2 C3B C4B -38.3(4) . . . . ? C14B Fe2 C3B C4B 52.0(8) . . . . ? C11B Fe2 C3B C4B 161.9(3) . . . . ? C10B Fe2 C3B C4B -169.6(4) . . . . ? C2B C3B C4B C5B 1.1(6) . . . . ? Fe2 C3B C4B C5B 59.8(3) . . . . ? C2B C3B C4B Fe2 -58.8(3) . . . . ? C13B Fe2 C4B C5B 121.5(4) . . . . ? C12B Fe2 C4B C5B 164.9(4) . . . . ? C2B Fe2 C4B C5B -80.6(4) . . . . ? C1B Fe2 C4B C5B -36.8(4) . . . . ? C3B Fe2 C4B C5B -117.8(6) . . . . ? C14B Fe2 C4B C5B 79.0(4) . . . . ? C11B Fe2 C4B C5B -157.7(5) . . . . ? C10B Fe2 C4B C5B 44.8(10) . . . . ? C13B Fe2 C4B C3B -120.6(3) . . . . ? C12B Fe2 C4B C3B -77.3(4) . . . . ? C2B Fe2 C4B C3B 37.3(3) . . . . ? C1B Fe2 C4B C3B 81.1(4) . . . . ? C5B Fe2 C4B C3B 117.8(6) . . . . ? C14B Fe2 C4B C3B -163.1(3) . . . . ? C11B Fe2 C4B C3B -39.9(7) . . . . ? C10B Fe2 C4B C3B 162.6(6) . . . . ? C2B C1B C5B C4B 0.2(6) . . . . ? Fe2 C1B C5B C4B -59.1(4) . . . . ? C2B C1B C5B Fe2 59.4(3) . . . . ? C3B C4B C5B C1B -0.8(6) . . . . ? Fe2 C4B C5B C1B 58.9(3) . . . . ? C3B C4B C5B Fe2 -59.8(4) . . . . ? C13B Fe2 C5B C1B 161.5(3) . . . . ? C12B Fe2 C5B C1B -157.7(5) . . . . ? C2B Fe2 C5B C1B -37.8(3) . . . . ? C3B Fe2 C5B C1B -81.9(3) . . . . ? C14B Fe2 C5B C1B 116.3(3) . . . . ? C4B Fe2 C5B C1B -120.4(5) . . . . ? C11B Fe2 C5B C1B 30.0(7) . . . . ? C10B Fe2 C5B C1B 73.3(3) . . . . ? C13B Fe2 C5B C4B -78.1(4) . . . . ? C12B Fe2 C5B C4B -37.3(7) . . . . ? C2B Fe2 C5B C4B 82.6(4) . . . . ? C1B Fe2 C5B C4B 120.4(5) . . . . ? C3B Fe2 C5B C4B 38.5(4) . . . . ? C14B Fe2 C5B C4B -123.2(4) . . . . ? C11B Fe2 C5B C4B 150.4(5) . . . . ? C10B Fe2 C5B C4B -166.3(3) . . . . ? Hf O1B C10B C11B -178.4(3) . . . . ? Hf O1B C10B C14B 0.7(5) . . . . ? Hf O1B C10B Fe2 88.0(4) . . . . ? C13B Fe2 C10B O1B -153.7(3) . . . . ? C12B Fe2 C10B O1B 161.9(4) . . . . ? C2B Fe2 C10B O1B 47.7(4) . . . . ? C1B Fe2 C10B O1B 4.6(4) . . . . ? C3B Fe2 C10B O1B 82.5(5) . . . . ? C5B Fe2 C10B O1B -36.2(4) . . . . ? C14B Fe2 C10B O1B -114.9(4) . . . . ? C4B Fe2 C10B O1B -71.4(9) . . . . ? C11B Fe2 C10B O1B 123.4(4) . . . . ? C13B Fe2 C10B C11B 82.9(2) . . . . ? C12B Fe2 C10B C11B 38.5(2) . . . . ? C2B Fe2 C10B C11B -75.7(3) . . . . ? C1B Fe2 C10B C11B -118.8(3) . . . . ? C3B Fe2 C10B C11B -40.9(5) . . . . ? C5B Fe2 C10B C11B -159.5(3) . . . . ? C14B Fe2 C10B C11B 121.7(3) . . . . ? C4B Fe2 C10B C11B 165.3(8) . . . . ? C13B Fe2 C10B C14B -38.8(2) . . . . ? C12B Fe2 C10B C14B -83.2(2) . . . . ? C2B Fe2 C10B C14B 162.6(2) . . . . ? C1B Fe2 C10B C14B 119.5(3) . . . . ? C3B Fe2 C10B C14B -162.6(4) . . . . ? C5B Fe2 C10B C14B 78.8(3) . . . . ? C4B Fe2 C10B C14B 43.6(8) . . . . ? C11B Fe2 C10B C14B -121.7(3) . . . . ? O1B C10B C11B C12B 176.4(3) . . . . ? C14B C10B C11B C12B -2.8(4) . . . . ? Fe2 C10B C11B C12B -59.1(3) . . . . ? O1B C10B C11B Fe2 -124.5(3) . . . . ? C14B C10B C11B Fe2 56.3(2) . . . . ? C13B Fe2 C11B C10B -81.0(2) . . . . ? C12B Fe2 C11B C10B -118.0(3) . . . . ? C2B Fe2 C11B C10B 119.8(2) . . . . ? C1B Fe2 C11B C10B 80.1(3) . . . . ? C3B Fe2 C11B C10B 160.9(2) . . . . ? C5B Fe2 C11B C10B 57.6(6) . . . . ? C14B Fe2 C11B C10B -36.29(19) . . . . ? C4B Fe2 C11B C10B -170.9(5) . . . . ? C13B Fe2 C11B C12B 37.1(2) . . . . ? C2B Fe2 C11B C12B -122.2(3) . . . . ? C1B Fe2 C11B C12B -161.8(3) . . . . ? C3B Fe2 C11B C12B -81.1(3) . . . . ? C5B Fe2 C11B C12B 175.7(6) . . . . ? C14B Fe2 C11B C12B 81.7(2) . . . . ? C4B Fe2 C11B C12B -52.8(6) . . . . ? C10B Fe2 C11B C12B 118.0(3) . . . . ? C10B C11B C12B C13B 2.7(5) . . . . ? Fe2 C11B C12B C13B -58.2(3) . . . . ? C10B C11B C12B Fe2 60.9(2) . . . . ? C2B Fe2 C12B C13B -165.3(2) . . . . ? C1B Fe2 C12B C13B 166.5(4) . . . . ? C3B Fe2 C12B C13B -123.9(3) . . . . ? C5B Fe2 C12B C13B -55.3(6) . . . . ? C14B Fe2 C12B C13B 39.2(2) . . . . ? C4B Fe2 C12B C13B -82.7(3) . . . . ? C11B Fe2 C12B C13B 120.8(3) . . . . ? C10B Fe2 C12B C13B 82.9(2) . . . . ? C13B Fe2 C12B C11B -120.8(3) . . . . ? C2B Fe2 C12B C11B 74.0(3) . . . . ? C1B Fe2 C12B C11B 45.7(6) . . . . ? C3B Fe2 C12B C11B 115.3(3) . . . . ? C5B Fe2 C12B C11B -176.1(5) . . . . ? C14B Fe2 C12B C11B -81.6(2) . . . . ? C4B Fe2 C12B C11B 156.6(3) . . . . ? C10B Fe2 C12B C11B -37.9(2) . . . . ? C11B C12B C13B C14B -1.6(5) . . . . ? Fe2 C12B C13B C14B -61.1(3) . . . . ? C11B C12B C13B Fe2 59.5(3) . . . . ? C2B Fe2 C13B C12B 37.6(6) . . . . ? C1B Fe2 C13B C12B -165.9(5) . . . . ? C3B Fe2 C13B C12B 74.1(3) . . . . ? C5B Fe2 C13B C12B 158.5(3) . . . . ? C14B Fe2 C13B C12B -117.4(3) . . . . ? C4B Fe2 C13B C12B 116.5(3) . . . . ? C11B Fe2 C13B C12B -36.7(2) . . . . ? C10B Fe2 C13B C12B -79.7(2) . . . . ? C12B Fe2 C13B C14B 117.4(3) . . . . ? C2B Fe2 C13B C14B 155.0(5) . . . . ? C1B Fe2 C13B C14B -48.5(6) . . . . ? C3B Fe2 C13B C14B -168.5(3) . . . . ? C5B Fe2 C13B C14B -84.1(3) . . . . ? C4B Fe2 C13B C14B -126.1(3) . . . . ? C11B Fe2 C13B C14B 80.7(2) . . . . ? C10B Fe2 C13B C14B 37.7(2) . . . . ? O1B C10B C14B C15B 5.0(5) . . . . ? C11B C10B C14B C15B -175.8(3) . . . . ? Fe2 C10B C14B C15B -118.9(4) . . . . ? O1B C10B C14B C13B -177.4(3) . . . . ? C11B C10B C14B C13B 1.8(4) . . . . ? Fe2 C10B C14B C13B 58.7(2) . . . . ? O1B C10B C14B Fe2 123.9(3) . . . . ? C11B C10B C14B Fe2 -56.9(2) . . . . ? C12B C13B C14B C15B 177.4(4) . . . . ? Fe2 C13B C14B C15B 116.5(4) . . . . ? C12B C13B C14B C10B -0.2(4) . . . . ? Fe2 C13B C14B C10B -61.0(2) . . . . ? C12B C13B C14B Fe2 60.9(3) . . . . ? C13B Fe2 C14B C15B -120.9(4) . . . . ? C12B Fe2 C14B C15B -159.7(3) . . . . ? C2B Fe2 C14B C15B 80.9(6) . . . . ? C1B Fe2 C14B C15B 40.7(4) . . . . ? C3B Fe2 C14B C15B -86.3(7) . . . . ? C5B Fe2 C14B C15B -2.9(4) . . . . ? C4B Fe2 C14B C15B -46.0(4) . . . . ? C11B Fe2 C14B C15B 156.5(3) . . . . ? C10B Fe2 C14B C15B 120.6(4) . . . . ? C13B Fe2 C14B C10B 118.5(3) . . . . ? C12B Fe2 C14B C10B 79.8(2) . . . . ? C2B Fe2 C14B C10B -39.7(5) . . . . ? C1B Fe2 C14B C10B -79.8(3) . . . . ? C3B Fe2 C14B C10B 153.1(6) . . . . ? C5B Fe2 C14B C10B -123.4(3) . . . . ? C4B Fe2 C14B C10B -166.6(3) . . . . ? C11B Fe2 C14B C10B 35.97(19) . . . . ? C12B Fe2 C14B C13B -38.7(2) . . . . ? C2B Fe2 C14B C13B -158.2(5) . . . . ? C1B Fe2 C14B C13B 161.7(3) . . . . ? C3B Fe2 C14B C13B 34.6(7) . . . . ? C5B Fe2 C14B C13B 118.0(3) . . . . ? C4B Fe2 C14B C13B 74.9(3) . . . . ? C11B Fe2 C14B C13B -82.6(2) . . . . ? C10B Fe2 C14B C13B -118.5(3) . . . . ? C16B N1B C15B C14B -176.6(3) . . . . ? Hf N1B C15B C14B 1.1(5) . . . . ? C10B C14B C15B N1B -5.6(6) . . . . ? C13B C14B C15B N1B 177.3(3) . . . . ? Fe2 C14B C15B N1B -96.1(4) . . . . ? C15B N1B C16B C17B -90.0(4) . . . . ? Hf N1B C16B C17B 92.2(3) . . . . ? C15B N1B C16B C21B 88.5(4) . . . . ? Hf N1B C16B C21B -89.3(3) . . . . ? C21B C16B C17B C18B -1.6(5) . . . . ? N1B C16B C17B C18B 176.9(3) . . . . ? C21B C16B C17B C22B 177.8(3) . . . . ? N1B C16B C17B C22B -3.8(5) . . . . ? C16B C17B C18B C19B -0.3(6) . . . . ? C22B C17B C18B C19B -179.7(4) . . . . ? C17B C18B C19B C20B 1.7(7) . . . . ? C18B C19B C20B C21B -1.2(7) . . . . ? C17B C16B C21B C20B 2.0(5) . . . . ? N1B C16B C21B C20B -176.4(3) . . . . ? C17B C16B C21B C25B -179.5(3) . . . . ? N1B C16B C21B C25B 2.0(5) . . . . ? C19B C20B C21B C16B -0.6(6) . . . . ? C19B C20B C21B C25B -179.1(4) . . . . ? C18B C17B C22B C23B 62.5(5) . . . . ? C16B C17B C22B C23B -116.8(4) . . . . ? C18B C17B C22B C24B -61.0(5) . . . . ? C16B C17B C22B C24B 119.6(4) . . . . ? C16B C21B C25B C27B -100.4(4) . . . . ? C20B C21B C25B C27B 78.0(5) . . . . ? C16B C21B C25B C26B 134.6(4) . . . . ? C20B C21B C25B C26B -47.0(5) . . . . ? C106 C101 C102 C103 0.6(10) . . . . ? C101 C102 C103 C104 -0.4(10) . . . . ? C102 C103 C104 C105 0.1(10) . . . . ? C103 C104 C105 C106 0.1(10) . . . . ? C102 C101 C106 C105 -0.4(8) . . . . ? C102 C101 C106 C107 -179.7(6) . . . . ? C104 C105 C106 C101 0.1(8) . . . . ? C104 C105 C106 C107 179.4(6) . . . . ? C116 C111 C112 C113 -0.3(11) . . . . ? C111 C112 C113 C114 1.0(11) . . . . ? C112 C113 C114 C115 1.0(11) . . . . ? C113 C114 C115 C116 -3.9(10) . . . . ? C114 C115 C116 C111 4.6(8) . . . . ? C114 C115 C116 C117 -175.7(5) . . . . ? C112 C111 C116 C115 -2.5(9) . . . . ? C112 C111 C116 C117 177.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.703 _refine_diff_density_min -1.052 _refine_diff_density_rms 0.070