# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author_name 'Kohtaro Osakada' _publ_contact_author_email kosakada@res.titech.ac.jp _publ_contact_author_fax +81-45-924-5224 _publ_contact_author_phone +81-45-924-5224 _publ_author_address ; Chemical Resources Laboratory, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8503 JAPAN ; _publ_section_title ; Rotaxanes of a Macrocyclic Ferrocenophane with Dialkylammonium Axle Component ; _publ_section_references ; Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; loop_ _publ_author_name 'Yuji Suzaki' 'Eriko Chihara' 'Atsuko Takagi' 'Kohtaro Osakada' #============================================================================== data_1 _database_code_depnum_ccdc_archive 'CCDC 724381' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C52 H56 B Fe K O8 ' _chemical_formula_moiety 'C28 H36 Fe K O8, C24 H20 B ' _chemical_formula_weight 914.76 _chemical_melting_point 'not measured' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 13.846(2) _cell_length_b 22.065(4) _cell_length_c 14.893(3) _cell_angle_alpha 90.0000 _cell_angle_beta 92.6643(8) _cell_angle_gamma 90.0000 _cell_volume 4545.1(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 12842 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour orange _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1928.00 _exptl_absorpt_coefficient_mu 0.478 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.817 _exptl_absorpt_correction_T_max 0.909 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 32533 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.971 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_ambient_temperature 113 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 10119 _reflns_number_gt 8367 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0624 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8415 _refine_ls_number_parameters 635 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_goodness_of_fit_ref 0.974 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0027Fo^2^ + 1.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.63 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Fe Fe 0.346 0.844 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; K K 0.200 0.250 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe(1) Fe 0.72177(2) 0.392940(10) 0.55421(2) 0.02487(7) Uani 1.00 1 d . . . K(1) K 0.86594(3) 0.51190(2) 0.72115(3) 0.02698(10) Uani 1.00 1 d . . . O(1) O 0.67133(10) 0.50771(6) 0.66670(9) 0.0305(3) Uani 1.00 1 d . . . O(2) O 0.79042(11) 0.59025(7) 0.58424(10) 0.0383(3) Uani 1.00 1 d . . . O(3) O 0.97707(11) 0.59743(6) 0.64207(9) 0.0324(3) Uani 1.00 1 d . . . O(4) O 0.92851(10) 0.61458(6) 0.82072(9) 0.0315(3) Uani 1.00 1 d . . . O(5) O 0.76555(11) 0.56286(7) 0.85779(10) 0.0390(3) Uani 1.00 1 d . . . O(6) O 0.82515(13) 0.44237(9) 0.88244(11) 0.0524(5) Uani 1.00 1 d . . . O(7) O 1.00362(12) 0.43212(8) 0.80179(10) 0.0486(4) Uani 1.00 1 d . . . O(8) O 0.93769(10) 0.41022(6) 0.62292(9) 0.0294(3) Uani 1.00 1 d . . . C(1) C 0.67484(15) 0.39825(9) 0.68324(13) 0.0314(4) Uani 1.00 1 d . . . C(2) C 0.63191(16) 0.34843(10) 0.63622(15) 0.0401(5) Uani 1.00 1 d . . . C(3) C 0.57991(15) 0.37102(12) 0.55871(16) 0.0444(6) Uani 1.00 1 d . . . C(4) C 0.58993(14) 0.43507(10) 0.55695(14) 0.0371(5) Uani 1.00 1 d . . . C(5) C 0.64713(13) 0.45105(9) 0.63524(12) 0.0280(4) Uani 1.00 1 d . . . C(6) C 0.63503(16) 0.55975(10) 0.61857(15) 0.0391(5) Uani 1.00 1 d . . . C(7) C 0.69761(16) 0.57824(11) 0.54390(14) 0.0399(5) Uani 1.00 1 d . . . C(8) C 0.85746(17) 0.61929(10) 0.52778(15) 0.0408(5) Uani 1.00 1 d . . . C(9) C 0.93458(16) 0.64529(9) 0.58933(14) 0.0381(5) Uani 1.00 1 d . . . C(10) C 1.04650(16) 0.61685(11) 0.70920(15) 0.0397(5) Uani 1.00 1 d . . . C(11) C 1.00412(15) 0.65098(10) 0.78572(14) 0.0370(5) Uani 1.00 1 d . . . C(12) C 0.88135(13) 0.63846(8) 0.89221(12) 0.0265(4) Uani 1.00 1 d . . . C(13) C 0.91272(15) 0.68927(9) 0.93961(13) 0.0331(5) Uani 1.00 1 d . . . C(14) C 0.86111(16) 0.70921(11) 1.01207(15) 0.0415(5) Uani 1.00 1 d . . . C(15) C 0.78059(16) 0.67925(11) 1.03691(14) 0.0387(5) Uani 1.00 1 d . . . C(16) C 0.74792(15) 0.62806(10) 0.98904(13) 0.0347(5) Uani 1.00 1 d . . . C(17) C 0.79713(14) 0.60853(9) 0.91542(13) 0.0290(4) Uani 1.00 1 d . . . C(18) C 0.70325(16) 0.51659(10) 0.89100(15) 0.0409(5) Uani 1.00 1 d . . . C(19) C 0.76179(19) 0.47180(14) 0.94360(16) 0.0531(7) Uani 1.00 1 d . . . C(20) C 0.9082(2) 0.4173(2) 0.9279(2) 0.0845(11) Uani 1.00 1 d . . . C(21) C 0.9975(4) 0.4359(2) 0.8933(3) 0.0371(13) Uani 0.40 1 d P . . C(22) C 0.9668(4) 0.3888(2) 0.8756(2) 0.0618(14) Uani 0.60 1 d P . . C(23) C 1.04479(17) 0.38884(10) 0.74624(17) 0.0447(6) Uani 1.00 1 d . . . C(24) C 0.97229(19) 0.36196(10) 0.67909(17) 0.0479(6) Uani 1.00 1 d . . . C(25) C 0.87188(13) 0.39487(8) 0.55506(12) 0.0255(4) Uani 1.00 1 d . . . C(26) C 0.83646(13) 0.33694(9) 0.52819(12) 0.0272(4) Uani 1.00 1 d . . . C(27) C 0.77498(14) 0.34609(10) 0.44956(12) 0.0312(4) Uani 1.00 1 d . . . C(28) C 0.77167(15) 0.40911(10) 0.42997(12) 0.0336(5) Uani 1.00 1 d . . . C(29) C 0.83139(14) 0.43966(9) 0.49604(12) 0.0299(4) Uani 1.00 1 d . . . C(30) C 0.50017(12) 0.68231(7) 0.78937(11) 0.0201(3) Uani 1.00 1 d . . . C(31) C 0.59299(14) 0.69689(8) 0.82513(12) 0.0279(4) Uani 1.00 1 d . . . C(32) C 0.66670(14) 0.71802(10) 0.77309(14) 0.0349(5) Uani 1.00 1 d . . . C(33) C 0.65042(14) 0.72666(9) 0.68141(13) 0.0325(4) Uani 1.00 1 d . . . C(34) C 0.56006(14) 0.71220(9) 0.64294(12) 0.0282(4) Uani 1.00 1 d . . . C(35) C 0.48764(13) 0.68972(8) 0.69551(11) 0.0230(4) Uani 1.00 1 d . . . C(36) C 0.37227(12) 0.59188(7) 0.80802(10) 0.0200(3) Uani 1.00 1 d . . . C(37) C 0.43181(14) 0.55337(8) 0.75957(11) 0.0252(4) Uani 1.00 1 d . . . C(38) C 0.40112(15) 0.49693(8) 0.72667(12) 0.0297(4) Uani 1.00 1 d . . . C(39) C 0.30916(15) 0.47613(8) 0.74294(12) 0.0313(4) Uani 1.00 1 d . . . C(40) C 0.24892(15) 0.51227(8) 0.79158(13) 0.0307(4) Uani 1.00 1 d . . . C(41) C 0.27978(13) 0.56889(8) 0.82235(12) 0.0254(4) Uani 1.00 1 d . . . C(42) C 0.32235(12) 0.70578(7) 0.85269(11) 0.0210(3) Uani 1.00 1 d . . . C(43) C 0.29983(14) 0.74937(8) 0.78661(12) 0.0283(4) Uani 1.00 1 d . . . C(44) C 0.22080(15) 0.78833(9) 0.79043(14) 0.0351(5) Uani 1.00 1 d . . . C(45) C 0.15999(15) 0.78542(10) 0.86075(14) 0.0352(5) Uani 1.00 1 d . . . C(46) C 0.17958(14) 0.74311(10) 0.92786(13) 0.0342(5) Uani 1.00 1 d . . . C(47) C 0.25884(14) 0.70490(9) 0.92370(12) 0.0275(4) Uani 1.00 1 d . . . C(48) C 0.45401(12) 0.64625(7) 0.95441(11) 0.0209(3) Uani 1.00 1 d . . . C(49) C 0.47517(16) 0.69599(8) 1.01063(12) 0.0317(4) Uani 1.00 1 d . . . C(50) C 0.51047(16) 0.69022(9) 1.09922(13) 0.0348(5) Uani 1.00 1 d . . . C(51) C 0.52528(14) 0.63291(9) 1.13590(12) 0.0296(4) Uani 1.00 1 d . . . C(52) C 0.50683(14) 0.58278(8) 1.08230(12) 0.0283(4) Uani 1.00 1 d . . . C(53) C 0.47182(13) 0.58979(8) 0.99369(11) 0.0232(4) Uani 1.00 1 d . . . B(1) B 0.41254(14) 0.65685(8) 0.85009(12) 0.0197(4) Uani 1.00 1 d . . . H(1) H 0.7144 0.3967 0.7370 0.038 Uiso 1.00 1 c R . . H(2) H 0.6373 0.3071 0.6535 0.049 Uiso 1.00 1 c R . . H(3) H 0.5444 0.3473 0.5154 0.054 Uiso 1.00 1 c R . . H(4) H 0.5626 0.4620 0.5130 0.045 Uiso 1.00 1 c R . . H(5) H 0.5722 0.5506 0.5939 0.046 Uiso 1.00 1 c R . . H(6) H 0.6313 0.5927 0.6593 0.047 Uiso 1.00 1 c R . . H(7) H 0.6726 0.6135 0.5146 0.048 Uiso 1.00 1 c R . . H(8) H 0.7016 0.5463 0.5014 0.048 Uiso 1.00 1 c R . . H(9) H 0.8847 0.5905 0.4889 0.049 Uiso 1.00 1 c R . . H(10) H 0.8260 0.6502 0.4930 0.049 Uiso 1.00 1 c R . . H(11) H 0.9067 0.6742 0.6277 0.047 Uiso 1.00 1 c R . . H(12) H 0.9826 0.6644 0.5556 0.046 Uiso 1.00 1 c R . . H(13) H 1.0784 0.5820 0.7335 0.048 Uiso 1.00 1 c R . . H(14) H 1.0921 0.6421 0.6816 0.048 Uiso 1.00 1 c R . . H(15) H 0.9784 0.6884 0.7642 0.045 Uiso 1.00 1 c R . . H(16) H 1.0526 0.6585 0.8317 0.045 Uiso 1.00 1 c R . . H(17) H 0.9691 0.7103 0.9230 0.040 Uiso 1.00 1 c R . . H(18) H 0.8813 0.7447 1.0438 0.050 Uiso 1.00 1 c R . . H(19) H 0.7474 0.6926 1.0877 0.047 Uiso 1.00 1 c R . . H(20) H 0.6917 0.6072 1.0065 0.042 Uiso 1.00 1 c R . . H(21) H 0.6576 0.5347 0.9284 0.049 Uiso 1.00 1 c R . . H(22) H 0.6702 0.4968 0.8420 0.049 Uiso 1.00 1 c R . . H(23) H 0.7211 0.4427 0.9698 0.064 Uiso 1.00 1 c R . . H(24) H 0.7994 0.4918 0.9896 0.064 Uiso 1.00 1 c R . . H(25) H 0.9078 0.4296 0.9891 0.102 Uiso 1.00 1 c R . . H(26) H 0.9037 0.3744 0.9245 0.102 Uiso 1.00 1 c R . . H(27) H 1.0470 0.4108 0.9193 0.044 Uiso 0.40 1 c R . . H(28) H 1.0091 0.4768 0.9108 0.044 Uiso 0.40 1 c R . . H(29) H 0.9324 0.3562 0.8471 0.074 Uiso 0.60 1 c R . . H(30) H 1.0205 0.3732 0.9103 0.074 Uiso 0.60 1 c R . . H(31) H 1.0939 0.4078 0.7138 0.053 Uiso 1.00 1 c R . . H(32) H 1.0725 0.3575 0.7827 0.053 Uiso 1.00 1 c R . . H(33) H 0.9202 0.3451 0.7100 0.057 Uiso 1.00 1 c R . . H(34) H 1.0012 0.3313 0.6444 0.057 Uiso 1.00 1 c R . . H(35) H 0.8517 0.2993 0.5565 0.033 Uiso 1.00 1 c R . . H(36) H 0.7416 0.3153 0.4161 0.038 Uiso 1.00 1 c R . . H(37) H 0.7361 0.4276 0.3812 0.041 Uiso 1.00 1 c R . . H(38) H 0.8428 0.4821 0.4998 0.036 Uiso 1.00 1 c R . . H(39) H 0.6058 0.6919 0.8879 0.033 Uiso 1.00 1 c R . . H(40) H 0.7284 0.7268 0.8005 0.042 Uiso 1.00 1 c R . . H(41) H 0.6999 0.7420 0.6456 0.039 Uiso 1.00 1 c R . . H(42) H 0.5476 0.7175 0.5802 0.034 Uiso 1.00 1 c R . . H(43) H 0.4272 0.6791 0.6671 0.028 Uiso 1.00 1 c R . . H(44) H 0.4957 0.5664 0.7490 0.030 Uiso 1.00 1 c R . . H(45) H 0.4432 0.4729 0.6927 0.036 Uiso 1.00 1 c R . . H(46) H 0.2881 0.4376 0.7212 0.037 Uiso 1.00 1 c R . . H(47) H 0.1860 0.4983 0.8040 0.037 Uiso 1.00 1 c R . . H(48) H 0.2365 0.5932 0.8544 0.030 Uiso 1.00 1 c R . . H(49) H 0.3405 0.7527 0.7372 0.034 Uiso 1.00 1 c R . . H(50) H 0.2089 0.8171 0.7438 0.042 Uiso 1.00 1 c R . . H(51) H 0.1058 0.8117 0.8631 0.042 Uiso 1.00 1 c R . . H(52) H 0.1388 0.7404 0.9773 0.041 Uiso 1.00 1 c R . . H(53) H 0.2708 0.6765 0.9709 0.034 Uiso 1.00 1 c R . . H(54) H 0.4652 0.7356 0.9869 0.038 Uiso 1.00 1 c R . . H(55) H 0.5242 0.7254 1.1343 0.041 Uiso 1.00 1 c R . . H(56) H 0.5481 0.6286 1.1967 0.036 Uiso 1.00 1 c R . . H(57) H 0.5179 0.5433 1.1061 0.034 Uiso 1.00 1 c R . . H(58) H 0.4595 0.5546 0.9582 0.028 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.01927(15) 0.03307(16) 0.02241(14) 0.00259(10) 0.00252(10) -0.00362(10) K(1) 0.0279(2) 0.0246(2) 0.0286(2) 0.00261(15) 0.00200(15) 0.00000(14) O(1) 0.0289(7) 0.0325(7) 0.0300(6) 0.0017(5) 0.0007(5) -0.0037(5) O(2) 0.0302(7) 0.0485(8) 0.0360(7) -0.0022(6) 0.0008(5) 0.0127(6) O(3) 0.0317(7) 0.0342(7) 0.0320(6) 0.0012(5) 0.0077(5) 0.0019(5) O(4) 0.0277(7) 0.0334(7) 0.0342(7) -0.0062(5) 0.0110(5) -0.0062(5) O(5) 0.0384(8) 0.0420(8) 0.0379(7) -0.0159(6) 0.0134(6) -0.0132(6) O(6) 0.0424(9) 0.0694(11) 0.0460(9) 0.0130(8) 0.0083(7) 0.0230(8) O(7) 0.0396(9) 0.0708(11) 0.0345(7) 0.0184(8) -0.0078(6) -0.0130(7) O(8) 0.0247(6) 0.0276(6) 0.0354(6) 0.0008(5) -0.0031(5) -0.0005(5) C(1) 0.0307(10) 0.0379(10) 0.0266(9) -0.0036(7) 0.0106(7) -0.0036(7) C(2) 0.0364(11) 0.0358(10) 0.0498(12) -0.0076(8) 0.0197(9) -0.0094(9) C(3) 0.0221(10) 0.0621(14) 0.0495(12) -0.0066(9) 0.0058(8) -0.0258(11) C(4) 0.0214(9) 0.0522(12) 0.0372(10) 0.0085(8) -0.0030(7) -0.0127(9) C(5) 0.0183(8) 0.0373(9) 0.0287(8) 0.0019(7) 0.0043(6) -0.0076(7) C(6) 0.0278(10) 0.0394(11) 0.0499(12) 0.0081(8) 0.0001(8) 0.0011(9) C(7) 0.0362(11) 0.0438(11) 0.0395(10) 0.0097(9) -0.0013(8) 0.0060(9) C(8) 0.0439(12) 0.0409(11) 0.0381(11) 0.0047(9) 0.0084(9) 0.0112(8) C(9) 0.0401(12) 0.0321(10) 0.0431(11) 0.0016(8) 0.0111(9) 0.0067(8) C(10) 0.0249(10) 0.0531(13) 0.0417(11) -0.0032(9) 0.0090(8) -0.0040(9) C(11) 0.0276(10) 0.0441(11) 0.0401(10) -0.0113(8) 0.0091(8) -0.0045(8) C(12) 0.0233(8) 0.0300(9) 0.0263(8) 0.0023(7) 0.0019(6) -0.0022(6) C(13) 0.0249(9) 0.0371(10) 0.0374(10) -0.0034(7) 0.0022(7) -0.0077(8) C(14) 0.0338(11) 0.0448(12) 0.0459(11) -0.0025(9) 0.0013(9) -0.0225(9) C(15) 0.0326(10) 0.0534(13) 0.0304(9) 0.0032(9) 0.0034(8) -0.0129(9) C(16) 0.0293(10) 0.0448(11) 0.0302(9) -0.0029(8) 0.0059(7) -0.0039(8) C(17) 0.0266(9) 0.0320(9) 0.0288(9) -0.0020(7) 0.0044(7) -0.0035(7) C(18) 0.0328(11) 0.0470(12) 0.0438(11) -0.0135(9) 0.0125(8) -0.0086(9) C(19) 0.0457(14) 0.0752(18) 0.0393(12) -0.0139(12) 0.0129(10) 0.0128(11) C(20) 0.0574(18) 0.132(3) 0.0644(18) 0.023(2) 0.0060(15) 0.057(2) C(21) 0.042(3) 0.036(2) 0.032(2) 0.006(2) -0.012(2) 0.001(2) C(22) 0.081(3) 0.066(3) 0.039(2) 0.038(2) 0.002(2) 0.019(2) C(23) 0.0343(12) 0.0430(12) 0.0550(13) 0.0138(9) -0.0165(10) -0.0100(10) C(24) 0.0524(14) 0.0289(10) 0.0598(14) 0.0052(9) -0.0256(11) -0.0017(9) C(25) 0.0194(8) 0.0299(9) 0.0274(8) 0.0032(6) 0.0046(6) -0.0009(6) C(26) 0.0239(8) 0.0289(9) 0.0293(8) 0.0035(7) 0.0057(6) -0.0031(7) C(27) 0.0276(9) 0.0405(10) 0.0261(8) 0.0012(7) 0.0057(7) -0.0085(7) C(28) 0.0333(10) 0.0457(11) 0.0220(8) 0.0087(8) 0.0056(7) 0.0033(7) C(29) 0.0282(9) 0.0310(9) 0.0312(9) 0.0051(7) 0.0080(7) 0.0017(7) C(30) 0.0198(8) 0.0172(7) 0.0233(7) 0.0027(5) 0.0009(6) 0.0014(5) C(31) 0.0254(9) 0.0312(9) 0.0267(8) -0.0016(7) -0.0026(7) 0.0018(7) C(32) 0.0205(9) 0.0435(11) 0.0404(10) -0.0063(8) -0.0032(7) 0.0019(8) C(33) 0.0233(9) 0.0347(10) 0.0400(10) -0.0045(7) 0.0080(7) 0.0050(8) C(34) 0.0267(9) 0.0346(9) 0.0237(8) 0.0005(7) 0.0046(6) 0.0039(7) C(35) 0.0186(8) 0.0271(8) 0.0234(8) 0.0006(6) 0.0009(6) 0.0008(6) C(36) 0.0227(8) 0.0208(7) 0.0164(7) -0.0002(6) -0.0020(5) 0.0031(5) C(37) 0.0262(9) 0.0236(8) 0.0257(8) -0.0000(6) 0.0008(6) 0.0010(6) C(38) 0.0384(10) 0.0223(8) 0.0283(9) 0.0052(7) 0.0002(7) -0.0015(6) C(39) 0.0412(11) 0.0197(8) 0.0320(9) -0.0029(7) -0.0086(7) 0.0003(6) C(40) 0.0280(9) 0.0284(9) 0.0355(9) -0.0069(7) -0.0020(7) 0.0037(7) C(41) 0.0248(8) 0.0264(8) 0.0249(8) -0.0009(6) 0.0008(6) 0.0009(6) C(42) 0.0204(8) 0.0207(7) 0.0220(7) -0.0011(6) 0.0005(6) -0.0032(6) C(43) 0.0267(9) 0.0296(9) 0.0289(8) 0.0060(7) 0.0049(7) 0.0047(7) C(44) 0.0355(11) 0.0325(9) 0.0369(10) 0.0120(8) -0.0010(8) 0.0019(8) C(45) 0.0255(9) 0.0381(10) 0.0416(10) 0.0096(8) -0.0009(8) -0.0121(8) C(46) 0.0257(9) 0.0450(11) 0.0326(9) 0.0005(8) 0.0091(7) -0.0119(8) C(47) 0.0280(9) 0.0311(9) 0.0239(8) -0.0007(7) 0.0052(6) -0.0013(6) C(48) 0.0216(8) 0.0213(7) 0.0199(7) -0.0006(6) 0.0010(6) 0.0011(6) C(49) 0.0453(11) 0.0215(8) 0.0274(8) 0.0033(7) -0.0067(8) -0.0001(6) C(50) 0.0487(12) 0.0279(9) 0.0271(9) 0.0040(8) -0.0080(8) -0.0068(7) C(51) 0.0347(10) 0.0338(9) 0.0197(8) 0.0008(8) -0.0050(7) -0.0015(7) C(52) 0.0340(10) 0.0233(8) 0.0270(8) -0.0010(7) -0.0037(7) 0.0067(6) C(53) 0.0250(8) 0.0215(7) 0.0230(8) -0.0021(6) -0.0005(6) -0.0006(6) B(1) 0.0216(9) 0.0193(8) 0.0180(7) 0.0004(6) -0.0001(6) 0.0004(6) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Fe(1) C(1) 2.060(2) no . . Fe(1) C(2) 2.036(2) no . . Fe(1) C(3) 2.027(2) no . . Fe(1) C(4) 2.051(2) no . . Fe(1) C(5) 2.0699(19) no . . Fe(1) C(25) 2.0784(18) no . . Fe(1) C(26) 2.0630(18) no . . Fe(1) C(27) 2.0365(19) no . . Fe(1) C(28) 2.0364(18) no . . Fe(1) C(29) 2.0590(19) no . . K(1) O(1) 2.7792(14) no . . K(1) O(2) 2.8357(15) no . . K(1) O(3) 2.7359(14) no . . K(1) O(4) 2.8219(13) no . . K(1) O(5) 2.7569(15) no . . K(1) O(6) 2.9272(18) no . . K(1) O(7) 2.8218(17) no . . K(1) O(8) 2.8803(14) no . . O(1) C(5) 1.371(2) no . . O(1) C(6) 1.432(2) no . . O(2) C(7) 1.418(2) no . . O(2) C(8) 1.432(2) no . . O(3) C(9) 1.427(2) no . . O(3) C(10) 1.421(2) no . . O(4) C(11) 1.437(2) no . . O(4) C(12) 1.379(2) no . . O(5) C(17) 1.381(2) no . . O(5) C(18) 1.439(2) no . . O(6) C(19) 1.448(3) no . . O(6) C(20) 1.419(3) no . . O(7) C(21) 1.371(5) no . . O(7) C(22) 1.560(5) no . . O(7) C(23) 1.402(2) no . . O(8) C(24) 1.423(2) no . . O(8) C(25) 1.371(2) no . . C(1) C(2) 1.419(2) no . . C(1) C(5) 1.411(2) no . . C(2) C(3) 1.422(3) no . . C(3) C(4) 1.420(3) no . . C(4) C(5) 1.423(2) no . . C(6) C(7) 1.498(3) no . . C(8) C(9) 1.490(3) no . . C(10) C(11) 1.507(3) no . . C(12) C(13) 1.384(2) no . . C(12) C(17) 1.397(2) no . . C(13) C(14) 1.393(3) no . . C(14) C(15) 1.362(3) no . . C(15) C(16) 1.400(3) no . . C(16) C(17) 1.386(2) no . . C(18) C(19) 1.479(3) no . . C(20) C(21) 1.423(6) no . . C(20) C(22) 1.312(6) no . . C(23) C(24) 1.505(3) no . . C(25) C(26) 1.420(2) no . . C(25) C(29) 1.421(2) no . . C(26) C(27) 1.430(2) no . . C(27) C(28) 1.421(3) no . . C(28) C(29) 1.425(2) no . . C(30) C(31) 1.405(2) no . . C(30) C(35) 1.410(2) no . . C(30) B(1) 1.645(2) no . . C(31) C(32) 1.390(2) no . . C(32) C(33) 1.387(2) no . . C(33) C(34) 1.389(2) no . . C(34) C(35) 1.392(2) no . . C(36) C(37) 1.406(2) no . . C(36) C(41) 1.403(2) no . . C(36) B(1) 1.651(2) no . . C(37) C(38) 1.397(2) no . . C(38) C(39) 1.385(2) no . . C(39) C(40) 1.383(2) no . . C(40) C(41) 1.391(2) no . . C(42) C(43) 1.401(2) no . . C(42) C(47) 1.407(2) no . . C(42) B(1) 1.653(2) no . . C(43) C(44) 1.395(2) no . . C(44) C(45) 1.375(3) no . . C(45) C(46) 1.385(2) no . . C(46) C(47) 1.388(2) no . . C(48) C(49) 1.403(2) no . . C(48) C(53) 1.393(2) no . . C(48) B(1) 1.648(2) no . . C(49) C(50) 1.391(2) no . . C(50) C(51) 1.389(2) no . . C(51) C(52) 1.381(2) no . . C(52) C(53) 1.393(2) no . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(3) H(3) 0.950 no . . C(4) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(8) H(9) 0.950 no . . C(8) H(10) 0.950 no . . C(9) H(11) 0.950 no . . C(9) H(12) 0.950 no . . C(10) H(13) 0.950 no . . C(10) H(14) 0.950 no . . C(11) H(15) 0.950 no . . C(11) H(16) 0.950 no . . C(13) H(17) 0.950 no . . C(14) H(18) 0.950 no . . C(15) H(19) 0.950 no . . C(16) H(20) 0.950 no . . C(18) H(21) 0.950 no . . C(18) H(22) 0.950 no . . C(19) H(23) 0.950 no . . C(19) H(24) 0.950 no . . C(20) H(25) 0.950 no . . C(20) H(26) 0.950 no . . C(21) H(27) 0.950 no . . C(21) H(28) 0.950 no . . C(22) H(29) 0.951 no . . C(22) H(30) 0.950 no . . C(23) H(31) 0.950 no . . C(23) H(32) 0.950 no . . C(24) H(33) 0.950 no . . C(24) H(34) 0.950 no . . C(26) H(35) 0.950 no . . C(27) H(36) 0.950 no . . C(28) H(37) 0.950 no . . C(29) H(38) 0.950 no . . C(31) H(39) 0.950 no . . C(32) H(40) 0.950 no . . C(33) H(41) 0.950 no . . C(34) H(42) 0.950 no . . C(35) H(43) 0.950 no . . C(37) H(44) 0.950 no . . C(38) H(45) 0.950 no . . C(39) H(46) 0.950 no . . C(40) H(47) 0.950 no . . C(41) H(48) 0.950 no . . C(43) H(49) 0.950 no . . C(44) H(50) 0.950 no . . C(45) H(51) 0.950 no . . C(46) H(52) 0.950 no . . C(47) H(53) 0.950 no . . C(49) H(54) 0.950 no . . C(50) H(55) 0.950 no . . C(51) H(56) 0.950 no . . C(52) H(57) 0.950 no . . C(53) H(58) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(1) Fe(1) C(2) 40.53(8) no . . . C(1) Fe(1) C(3) 68.57(8) no . . . C(1) Fe(1) C(4) 68.65(8) no . . . C(1) Fe(1) C(5) 39.94(7) no . . . C(1) Fe(1) C(25) 110.60(7) no . . . C(1) Fe(1) C(26) 119.22(7) no . . . C(1) Fe(1) C(27) 152.09(8) no . . . C(1) Fe(1) C(28) 166.54(8) no . . . C(1) Fe(1) C(29) 129.39(7) no . . . C(2) Fe(1) C(3) 40.97(9) no . . . C(2) Fe(1) C(4) 68.74(8) no . . . C(2) Fe(1) C(5) 67.26(8) no . . . C(2) Fe(1) C(25) 130.17(7) no . . . C(2) Fe(1) C(26) 108.72(8) no . . . C(2) Fe(1) C(27) 117.85(8) no . . . C(2) Fe(1) C(28) 150.71(8) no . . . C(2) Fe(1) C(29) 167.66(8) no . . . C(3) Fe(1) C(4) 40.77(9) no . . . C(3) Fe(1) C(5) 67.52(8) no . . . C(3) Fe(1) C(25) 167.17(8) no . . . C(3) Fe(1) C(26) 128.23(9) no . . . C(3) Fe(1) C(27) 106.84(9) no . . . C(3) Fe(1) C(28) 116.24(8) no . . . C(3) Fe(1) C(29) 150.21(8) no . . . C(4) Fe(1) C(5) 40.40(7) no . . . C(4) Fe(1) C(25) 151.83(7) no . . . C(4) Fe(1) C(26) 165.69(7) no . . . C(4) Fe(1) C(27) 126.83(7) no . . . C(4) Fe(1) C(28) 106.18(8) no . . . C(4) Fe(1) C(29) 117.11(8) no . . . C(5) Fe(1) C(25) 120.67(7) no . . . C(5) Fe(1) C(26) 152.89(7) no . . . C(5) Fe(1) C(27) 165.66(7) no . . . C(5) Fe(1) C(28) 128.38(8) no . . . C(5) Fe(1) C(29) 109.45(7) no . . . C(25) Fe(1) C(26) 40.10(7) no . . . C(25) Fe(1) C(27) 67.53(7) no . . . C(25) Fe(1) C(28) 67.70(7) no . . . C(25) Fe(1) C(29) 40.16(7) no . . . C(26) Fe(1) C(27) 40.81(7) no . . . C(26) Fe(1) C(28) 68.75(7) no . . . C(26) Fe(1) C(29) 68.40(7) no . . . C(27) Fe(1) C(28) 40.84(8) no . . . C(27) Fe(1) C(29) 68.42(7) no . . . C(28) Fe(1) C(29) 40.72(7) no . . . O(1) K(1) O(2) 59.36(4) no . . . O(1) K(1) O(3) 117.03(4) no . . . O(1) K(1) O(4) 116.73(4) no . . . O(1) K(1) O(5) 73.36(4) no . . . O(1) K(1) O(6) 90.03(4) no . . . O(1) K(1) O(7) 136.90(4) no . . . O(1) K(1) O(8) 100.28(4) no . . . O(2) K(1) O(3) 57.72(4) no . . . O(2) K(1) O(4) 88.99(4) no . . . O(2) K(1) O(5) 95.76(4) no . . . O(2) K(1) O(6) 146.18(4) no . . . O(2) K(1) O(7) 154.90(4) no . . . O(2) K(1) O(8) 103.54(4) no . . . O(3) K(1) O(4) 60.48(4) no . . . O(3) K(1) O(5) 110.45(4) no . . . O(3) K(1) O(6) 148.06(4) no . . . O(3) K(1) O(7) 103.37(4) no . . . O(3) K(1) O(8) 96.00(4) no . . . O(4) K(1) O(5) 55.78(4) no . . . O(4) K(1) O(6) 93.20(4) no . . . O(4) K(1) O(7) 95.30(4) no . . . O(4) K(1) O(8) 141.96(4) no . . . O(5) K(1) O(6) 59.00(4) no . . . O(5) K(1) O(7) 107.11(4) no . . . O(5) K(1) O(8) 152.91(4) no . . . O(6) K(1) O(7) 58.41(4) no . . . O(6) K(1) O(8) 95.32(4) no . . . O(7) K(1) O(8) 59.21(4) no . . . K(1) O(1) C(5) 110.38(10) no . . . K(1) O(1) C(6) 115.61(11) no . . . C(5) O(1) C(6) 119.04(14) no . . . K(1) O(2) C(7) 119.16(12) no . . . K(1) O(2) C(8) 117.87(12) no . . . C(7) O(2) C(8) 115.73(16) no . . . K(1) O(3) C(9) 121.45(12) no . . . K(1) O(3) C(10) 106.31(11) no . . . C(9) O(3) C(10) 114.36(15) no . . . K(1) O(4) C(11) 117.99(11) no . . . K(1) O(4) C(12) 124.58(10) no . . . C(11) O(4) C(12) 116.47(14) no . . . K(1) O(5) C(17) 126.88(11) no . . . K(1) O(5) C(18) 107.17(11) no . . . C(17) O(5) C(18) 118.78(16) no . . . K(1) O(6) C(19) 115.27(14) no . . . K(1) O(6) C(20) 114.40(17) no . . . C(19) O(6) C(20) 112.0(2) no . . . K(1) O(7) C(21) 108.2(2) no . . . K(1) O(7) C(22) 116.5(2) no . . . K(1) O(7) C(23) 117.32(12) no . . . C(21) O(7) C(23) 132.3(2) no . . . C(22) O(7) C(23) 98.8(2) no . . . K(1) O(8) C(24) 113.51(12) no . . . K(1) O(8) C(25) 109.49(10) no . . . C(24) O(8) C(25) 116.25(15) no . . . Fe(1) C(1) C(2) 68.82(12) no . . . Fe(1) C(1) C(5) 70.40(10) no . . . C(2) C(1) C(5) 106.97(17) no . . . Fe(1) C(2) C(1) 70.65(12) no . . . Fe(1) C(2) C(3) 69.17(12) no . . . C(1) C(2) C(3) 108.28(19) no . . . Fe(1) C(3) C(2) 69.86(12) no . . . Fe(1) C(3) C(4) 70.51(12) no . . . C(2) C(3) C(4) 108.51(19) no . . . Fe(1) C(4) C(3) 68.72(11) no . . . Fe(1) C(4) C(5) 70.52(10) no . . . C(3) C(4) C(5) 106.41(18) no . . . Fe(1) C(5) O(1) 130.04(13) no . . . Fe(1) C(5) C(1) 69.66(11) no . . . Fe(1) C(5) C(4) 69.07(11) no . . . O(1) C(5) C(1) 121.57(15) no . . . O(1) C(5) C(4) 128.59(17) no . . . C(1) C(5) C(4) 109.78(17) no . . . O(1) C(6) C(7) 112.85(17) no . . . O(2) C(7) C(6) 106.29(16) no . . . O(2) C(8) C(9) 106.06(17) no . . . O(3) C(9) C(8) 108.61(16) no . . . O(3) C(10) C(11) 114.10(17) no . . . O(4) C(11) C(10) 108.11(17) no . . . O(4) C(12) C(13) 123.68(16) no . . . O(4) C(12) C(17) 116.16(15) no . . . C(13) C(12) C(17) 120.16(17) no . . . C(12) C(13) C(14) 119.40(19) no . . . C(13) C(14) C(15) 120.9(2) no . . . C(14) C(15) C(16) 120.2(2) no . . . C(15) C(16) C(17) 119.65(19) no . . . O(5) C(17) C(12) 115.77(16) no . . . O(5) C(17) C(16) 124.41(18) no . . . C(12) C(17) C(16) 119.68(18) no . . . O(5) C(18) C(19) 109.48(18) no . . . O(6) C(19) C(18) 107.44(18) no . . . O(6) C(20) C(21) 114.4(3) no . . . O(6) C(20) C(22) 114.4(3) no . . . O(7) C(21) C(20) 116.0(4) no . . . O(7) C(22) C(20) 110.9(3) no . . . O(7) C(23) C(24) 112.55(19) no . . . O(8) C(24) C(23) 106.95(17) no . . . Fe(1) C(25) O(8) 129.76(12) no . . . Fe(1) C(25) C(26) 69.37(10) no . . . Fe(1) C(25) C(29) 69.19(10) no . . . O(8) C(25) C(26) 129.71(15) no . . . O(8) C(25) C(29) 120.91(15) no . . . C(26) C(25) C(29) 109.31(15) no . . . Fe(1) C(26) C(25) 70.53(10) no . . . Fe(1) C(26) C(27) 68.59(10) no . . . C(25) C(26) C(27) 106.76(16) no . . . Fe(1) C(27) C(26) 70.59(10) no . . . Fe(1) C(27) C(28) 69.58(11) no . . . C(26) C(27) C(28) 108.58(17) no . . . Fe(1) C(28) C(27) 69.58(10) no . . . Fe(1) C(28) C(29) 70.49(10) no . . . C(27) C(28) C(29) 108.00(16) no . . . Fe(1) C(29) C(25) 70.66(10) no . . . Fe(1) C(29) C(28) 68.79(11) no . . . C(25) C(29) C(28) 107.32(16) no . . . C(31) C(30) C(35) 114.67(15) no . . . C(31) C(30) B(1) 123.68(14) no . . . C(35) C(30) B(1) 121.63(14) no . . . C(30) C(31) C(32) 123.20(16) no . . . C(31) C(32) C(33) 120.33(17) no . . . C(32) C(33) C(34) 118.47(17) no . . . C(33) C(34) C(35) 120.57(16) no . . . C(30) C(35) C(34) 122.70(15) no . . . C(37) C(36) C(41) 114.87(14) no . . . C(37) C(36) B(1) 121.58(14) no . . . C(41) C(36) B(1) 123.42(14) no . . . C(36) C(37) C(38) 122.85(17) no . . . C(37) C(38) C(39) 120.06(17) no . . . C(38) C(39) C(40) 118.83(16) no . . . C(39) C(40) C(41) 120.46(18) no . . . C(36) C(41) C(40) 122.90(16) no . . . C(43) C(42) C(47) 114.28(15) no . . . C(43) C(42) B(1) 125.16(15) no . . . C(47) C(42) B(1) 120.54(14) no . . . C(42) C(43) C(44) 122.95(17) no . . . C(43) C(44) C(45) 120.76(18) no . . . C(44) C(45) C(46) 118.33(19) no . . . C(45) C(46) C(47) 120.40(18) no . . . C(42) C(47) C(46) 123.27(17) no . . . C(49) C(48) C(53) 114.89(14) no . . . C(49) C(48) B(1) 120.37(13) no . . . C(53) C(48) B(1) 124.74(14) no . . . C(48) C(49) C(50) 123.28(16) no . . . C(49) C(50) C(51) 119.68(17) no . . . C(50) C(51) C(52) 118.81(16) no . . . C(51) C(52) C(53) 120.36(16) no . . . C(48) C(53) C(52) 122.95(15) no . . . C(30) B(1) C(36) 109.42(12) no . . . C(30) B(1) C(42) 111.54(12) no . . . C(30) B(1) C(48) 109.45(13) no . . . C(36) B(1) C(42) 109.51(13) no . . . C(36) B(1) C(48) 109.35(12) no . . . C(42) B(1) C(48) 107.53(13) no . . . Fe(1) C(1) H(1) 126.2 no . . . C(2) C(1) H(1) 126.8 no . . . C(5) C(1) H(1) 126.2 no . . . Fe(1) C(2) H(2) 125.7 no . . . C(1) C(2) H(2) 125.7 no . . . C(3) C(2) H(2) 126.0 no . . . Fe(1) C(3) H(3) 125.5 no . . . C(2) C(3) H(3) 125.8 no . . . C(4) C(3) H(3) 125.7 no . . . Fe(1) C(4) H(4) 126.6 no . . . C(3) C(4) H(4) 126.8 no . . . C(5) C(4) H(4) 126.7 no . . . O(1) C(6) H(5) 108.5 no . . . O(1) C(6) H(6) 108.8 no . . . C(7) C(6) H(5) 108.7 no . . . C(7) C(6) H(6) 108.5 no . . . H(5) C(6) H(6) 109.5 no . . . O(2) C(7) H(7) 110.2 no . . . O(2) C(7) H(8) 109.9 no . . . C(6) C(7) H(7) 110.7 no . . . C(6) C(7) H(8) 110.2 no . . . H(7) C(7) H(8) 109.5 no . . . O(2) C(8) H(9) 110.2 no . . . O(2) C(8) H(10) 110.4 no . . . C(9) C(8) H(9) 109.8 no . . . C(9) C(8) H(10) 110.9 no . . . H(9) C(8) H(10) 109.5 no . . . O(3) C(9) H(11) 109.6 no . . . O(3) C(9) H(12) 109.8 no . . . C(8) C(9) H(11) 109.2 no . . . C(8) C(9) H(12) 110.2 no . . . H(11) C(9) H(12) 109.5 no . . . O(3) C(10) H(13) 108.1 no . . . O(3) C(10) H(14) 108.3 no . . . C(11) C(10) H(13) 107.9 no . . . C(11) C(10) H(14) 108.9 no . . . H(13) C(10) H(14) 109.5 no . . . O(4) C(11) H(15) 109.9 no . . . O(4) C(11) H(16) 109.8 no . . . C(10) C(11) H(15) 109.5 no . . . C(10) C(11) H(16) 110.1 no . . . H(15) C(11) H(16) 109.5 no . . . C(12) C(13) H(17) 120.3 no . . . C(14) C(13) H(17) 120.3 no . . . C(13) C(14) H(18) 119.7 no . . . C(15) C(14) H(18) 119.4 no . . . C(14) C(15) H(19) 119.9 no . . . C(16) C(15) H(19) 119.9 no . . . C(15) C(16) H(20) 120.0 no . . . C(17) C(16) H(20) 120.3 no . . . O(5) C(18) H(21) 109.3 no . . . O(5) C(18) H(22) 109.7 no . . . C(19) C(18) H(21) 109.5 no . . . C(19) C(18) H(22) 109.4 no . . . H(21) C(18) H(22) 109.5 no . . . O(6) C(19) H(23) 110.1 no . . . O(6) C(19) H(24) 109.6 no . . . C(18) C(19) H(23) 110.4 no . . . C(18) C(19) H(24) 109.8 no . . . H(23) C(19) H(24) 109.5 no . . . O(6) C(20) H(25) 107.8 no . . . O(6) C(20) H(26) 108.3 no . . . C(21) C(20) H(25) 108.0 no . . . C(21) C(20) H(26) 108.8 no . . . C(22) C(20) H(25) 137.5 no . . . C(22) C(20) H(26) 61.9 no . . . H(25) C(20) H(26) 109.5 no . . . O(7) C(21) H(27) 107.1 no . . . O(7) C(21) H(28) 108.3 no . . . C(20) C(21) H(27) 107.8 no . . . C(20) C(21) H(28) 108.2 no . . . H(27) C(21) H(28) 109.5 no . . . O(7) C(22) H(29) 108.8 no . . . O(7) C(22) H(30) 109.3 no . . . C(20) C(22) H(29) 108.5 no . . . C(20) C(22) H(30) 109.9 no . . . H(29) C(22) H(30) 109.4 no . . . O(7) C(23) H(31) 108.7 no . . . O(7) C(23) H(32) 108.9 no . . . C(24) C(23) H(31) 107.8 no . . . C(24) C(23) H(32) 109.4 no . . . H(31) C(23) H(32) 109.5 no . . . O(8) C(24) H(33) 109.6 no . . . O(8) C(24) H(34) 110.6 no . . . C(23) C(24) H(33) 109.3 no . . . C(23) C(24) H(34) 110.9 no . . . H(33) C(24) H(34) 109.5 no . . . Fe(1) C(26) H(35) 126.6 no . . . C(25) C(26) H(35) 126.5 no . . . C(27) C(26) H(35) 126.7 no . . . Fe(1) C(27) H(36) 125.5 no . . . C(26) C(27) H(36) 125.8 no . . . C(28) C(27) H(36) 125.6 no . . . Fe(1) C(28) H(37) 125.7 no . . . C(27) C(28) H(37) 126.0 no . . . C(29) C(28) H(37) 126.0 no . . . Fe(1) C(29) H(38) 126.3 no . . . C(25) C(29) H(38) 126.1 no . . . C(28) C(29) H(38) 126.6 no . . . C(30) C(31) H(39) 118.1 no . . . C(32) C(31) H(39) 118.7 no . . . C(31) C(32) H(40) 119.8 no . . . C(33) C(32) H(40) 119.8 no . . . C(32) C(33) H(41) 120.8 no . . . C(34) C(33) H(41) 120.7 no . . . C(33) C(34) H(42) 119.8 no . . . C(35) C(34) H(42) 119.7 no . . . C(30) C(35) H(43) 118.6 no . . . C(34) C(35) H(43) 118.7 no . . . C(36) C(37) H(44) 118.4 no . . . C(38) C(37) H(44) 118.8 no . . . C(37) C(38) H(45) 119.9 no . . . C(39) C(38) H(45) 120.0 no . . . C(38) C(39) H(46) 120.4 no . . . C(40) C(39) H(46) 120.7 no . . . C(39) C(40) H(47) 119.7 no . . . C(41) C(40) H(47) 119.8 no . . . C(36) C(41) H(48) 118.3 no . . . C(40) C(41) H(48) 118.8 no . . . C(42) C(43) H(49) 118.5 no . . . C(44) C(43) H(49) 118.6 no . . . C(43) C(44) H(50) 119.5 no . . . C(45) C(44) H(50) 119.7 no . . . C(44) C(45) H(51) 120.8 no . . . C(46) C(45) H(51) 120.9 no . . . C(45) C(46) H(52) 119.8 no . . . C(47) C(46) H(52) 119.8 no . . . C(42) C(47) H(53) 118.2 no . . . C(46) C(47) H(53) 118.6 no . . . C(48) C(49) H(54) 118.3 no . . . C(50) C(49) H(54) 118.4 no . . . C(49) C(50) H(55) 120.0 no . . . C(51) C(50) H(55) 120.3 no . . . C(50) C(51) H(56) 120.2 no . . . C(52) C(51) H(56) 121.0 no . . . C(51) C(52) H(57) 119.8 no . . . C(53) C(52) H(57) 119.9 no . . . C(48) C(53) H(58) 118.3 no . . . C(52) C(53) H(58) 118.8 no . . . # End of CIF