#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101126.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101126 loop_ _publ_author_name 'Ferguson, George' 'Gallagher, John F.' 'Glidewell, Christopher' 'Zakaria, Choudhury M.' _publ_section_title ; Structures of (ferrocenylmethyl)trimethylammonium iodide and hexa-N-methylferrocene-1,1'-diylbis(methylammonium iodide) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 146 _journal_page_last 150 _journal_paper_doi 10.1107/S0108768193010985 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C18 H30 N2 Fe I2' _chemical_formula_structural '[C18 H30 N2 Fe]2^+^ 2[I]^-^' _chemical_formula_sum 'C18 H30 Fe I2 N2' _chemical_formula_weight 584.10 _chemical_name_common 'Hexamethylferrocenediylbis(methylammonium iodide)' _chemical_name_systematic ; Hexa-N-methylferrocene-1,1'-diylbis(methylammonium iodide) ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 115.909(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 27.1457(12) _cell_length_b 12.3446(6) _cell_length_c 14.5295(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 27.3 _cell_measurement_theta_min 15.0 _cell_volume 4379.5(4) _computing_cell_refinement 'Enraf Nonius CAD-4 software' _computing_data_collection 'Enraf Nonius CAD-4 software' _computing_data_reduction 'NRCVAX DATRD2' _computing_molecular_graphics 'NRCVAX, ORTEPII and PLUTON' _computing_publication_material 'NRCVAX TABLES' _computing_structure_refinement 'NRCVAX LSTSQ' _computing_structure_solution 'NRCVAX SOLVER' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7093 _diffrn_reflns_av_R_equivalents 0.009 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7840 _diffrn_reflns_theta_max 32.0 _diffrn_reflns_theta_min 1.5 _diffrn_standards_decay_% 'decay of 2.5% during data collection' _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.48 _exptl_absorpt_correction_T_max 0.463 _exptl_absorpt_correction_T_min 0.380 _exptl_absorpt_correction_type empirical _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.772 _exptl_crystal_description block _exptl_crystal_F_000 2264 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _refine_diff_density_max 1.17 _refine_diff_density_min -1.20 _refine_ls_extinction_coef 90E2(5) _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 1.70 _refine_ls_hydrogen_treatment 'refU; CH riding 0.95 \%A' _refine_ls_matrix_type full _refine_ls_number_parameters 241 _refine_ls_number_reflns 4482 _refine_ls_R_factor_all 0.070 _refine_ls_R_factor_obs 0.031 _refine_ls_shift/esd_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0003F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.046 _refine_ls_wR_factor_obs 0.043 _reflns_number_observed 4482 _reflns_number_total 7589 _reflns_observed_criterion I~net~>3.0\s(I~net~) _cod_data_source_file li1071.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 24 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.0003F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C18 H30 N2 Fe I2' _cod_database_code 2101126 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z -x,y,1/2-z x,-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 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 _atom_site_aniso_type_symbol I1 0.0947(2) 0.04643(14) 0.05656(16) 0.0168(2) 0.0947(3) 0.0116(2) I I2 0.04742(18) 0.04493(18) 0.0615(2) 0.00000 0.0361(3) 0.00000 I I3 0.0748(3) 0.1941(7) 0.0966(4) -0.1175(8) 0.0744(6) 0.0343(8) I Fe 0.0343(2) 0.0386(2) 0.0384(2) 0.0068(3) 0.0324(3) 0.0039(4) Fe C11 0.0483(18) 0.0417(18) 0.054(2) 0.020(3) 0.015(3) 0.017(3) C C12 0.0390(18) 0.061(2) 0.085(3) 0.026(3) 0.017(4) -0.014(5) C C13 0.0459(19) 0.057(2) 0.105(3) -0.001(3) 0.090(4) -0.029(5) C C14 0.060(2) 0.0457(18) 0.064(2) 0.008(3) 0.088(4) 0.002(3) C C15 0.0388(15) 0.0370(15) 0.0450(17) 0.013(2) 0.038(3) 0.006(3) C C1A 0.0436(16) 0.0431(17) 0.0375(16) 0.014(3) 0.038(3) -0.004(3) C N1A 0.0481(14) 0.0421(14) 0.0411(14) 0.008(2) 0.045(2) -0.004(2) N C2A 0.078(3) 0.052(2) 0.048(2) 0.007(4) 0.077(4) -0.002(3) C C3A 0.059(2) 0.0430(18) 0.063(2) 0.026(3) 0.062(4) 0.013(3) C C4A 0.052(2) 0.059(2) 0.055(2) -0.013(3) 0.045(3) -0.029(4) C C21 0.0528(19) 0.0465(19) 0.046(2) 0.000(3) 0.020(3) -0.033(3) C C22 0.074(3) 0.093(3) 0.039(2) 0.036(5) 0.039(4) -0.024(4) C C23 0.094(3) 0.088(3) 0.057(2) 0.056(5) 0.109(5) 0.045(4) C C24 0.0457(18) 0.052(2) 0.071(2) 0.010(3) 0.077(3) 0.013(4) C C25 0.0381(14) 0.0327(14) 0.0407(15) 0.001(2) 0.037(2) -0.007(2) C C1B 0.0328(14) 0.0332(15) 0.0475(17) 0.002(2) 0.036(3) -0.004(3) C N1B 0.0462(14) 0.0339(13) 0.0500(16) 0.006(2) 0.040(3) 0.001(2) N C2B 0.049(2) 0.074(3) 0.102(4) 0.042(4) 0.086(5) 0.052(6) C C3B 0.110(4) 0.0341(19) 0.079(3) 0.012(4) 0.058(5) -0.021(4) C C4B 0.066(2) 0.066(3) 0.056(2) 0.026(4) 0.050(4) 0.038(4) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol I1 0.078260(10) 0.56034(2) 0.17568(2) 0.0607(2) Uani . . I I2 0.00000 0.93826(3) -0.25000 0.0533(2) Uani . S I I3 0.25000 1.25000 0.00000 0.1219(5) Uani . S I Fe 0.181826(17) 0.94386(3) 0.14909(3) 0.0370(2) Uani . . Fe C11 0.20549(14) 0.7859(3) 0.1646(3) 0.053(2) Uani . . C C12 0.25172(15) 0.8545(4) 0.1972(4) 0.068(3) Uani . . C C13 0.24575(16) 0.9218(3) 0.1145(4) 0.065(3) Uani . . C C14 0.19612(15) 0.8954(3) 0.0300(3) 0.050(2) Uani . . C C15 0.17039(12) 0.8113(3) 0.0607(2) 0.040(2) Uani . . C C1A 0.11457(13) 0.7637(3) -0.0006(2) 0.041(2) Uani . . C N1A 0.11271(11) 0.6719(2) -0.0721(2) 0.043(2) Uani . . N C2A 0.12590(17) 0.7132(3) -0.1553(3) 0.056(3) Uani . . C C3A 0.15250(16) 0.5842(3) -0.0152(3) 0.053(2) Uani . . C C4A 0.05591(15) 0.6275(3) -0.1173(3) 0.056(2) Uani . . C C21 0.18389(14) 1.1028(3) 0.1872(3) 0.053(2) Uani . . C C22 0.1889(2) 1.0368(4) 0.2698(3) 0.071(3) Uani . . C C23 0.1430(2) 0.9714(4) 0.2392(3) 0.072(3) Uani . . C C24 0.10792(14) 0.9945(3) 0.1354(3) 0.051(2) Uani . . C C25 0.13324(12) 1.0758(2) 0.1023(2) 0.037(2) Uani . . C C1B 0.11473(11) 1.1195(2) -0.0027(2) 0.038(2) Uani . . C N1B 0.07657(11) 1.2170(2) -0.0267(2) 0.044(2) Uani . . N C2B 0.02361(17) 1.1845(4) -0.0284(4) 0.071(3) Uani . . C C3B 0.1026(2) 1.3058(3) 0.0483(4) 0.079(4) Uani . . C C4B 0.06593(17) 1.2566(4) -0.1309(3) 0.063(3) Uani . . C H11 0.199 0.733 0.205 0.051(10) Uiso calc R H H12 0.282 0.855 0.263 0.096(16) Uiso calc R H H13 0.271 0.976 0.115 0.083(14) Uiso calc R H H14 0.182 0.928 -0.036 0.060(12) Uiso calc R H H1AA 0.102 0.736 0.046 0.042(9) Uiso calc R H H1AB 0.091 0.820 -0.041 0.073(13) Uiso calc R H H2AC 0.124 0.655 -0.199 0.053(10) Uiso calc R H H2AA 0.100 0.767 -0.194 0.084(15) Uiso calc R H H2AB 0.162 0.744 -0.126 0.066(12) Uiso calc R H H3AC 0.151 0.528 -0.062 0.050(10) Uiso calc R H H3AA 0.189 0.613 0.015 0.050(10) Uiso calc R H H3AB 0.144 0.556 0.036 0.064(12) Uiso calc R H H4AC 0.053 0.570 -0.163 0.076(14) Uiso calc R H H4AA 0.048 0.601 -0.064 0.081(14) Uiso calc R H H4AB 0.031 0.683 -0.154 0.069(13) Uiso calc R H H21 0.210 1.156 0.188 0.065(12) Uiso calc R H H22 0.219 1.037 0.336 0.16(3) Uiso calc R H H23 0.136 0.920 0.281 0.086(15) Uiso calc R H H24 0.073 0.962 0.095 0.061(12) Uiso calc R H H1BA 0.146 1.141 -0.011 0.051(10) Uiso calc R H H1BB 0.096 1.064 -0.050 0.043(9) Uiso calc R H H2BC 0.001 1.246 -0.043 0.067(12) Uiso calc R H H2BA 0.007 1.131 -0.079 0.14(3) Uiso calc R H H2BB 0.030 1.157 0.037 0.061(12) Uiso calc R H H3BC 0.078 1.365 0.032 0.085(15) Uiso calc R H H3BA 0.111 1.281 0.115 0.077(15) Uiso calc R H H3BB 0.136 1.328 0.046 0.14(3) Uiso calc R H H4BC 0.042 1.317 -0.148 0.070(12) Uiso calc R H H4BA 0.100 1.277 -0.132 0.065(12) Uiso calc R H H4BB 0.049 1.201 -0.180 0.088(16) Uiso calc R H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.002 0.002 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' N 0.004 0.003 'International Tables Vol. IV Table 2.2B' Fe 0.301 0.845 'International Tables Vol. IV Table 2.2B' I -0.726 1.812 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 8 0 -10 2 0 6 2 4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle _geom_angle_publ_flag C11 Fe C12 . 40.63(16) no C11 Fe C13 . 68.59(17) no C11 Fe C14 . 69.01(16) no C11 Fe C15 . 41.13(13) no C11 Fe C21 . 157.68(14) no C11 Fe C22 . 122.62(17) no C11 Fe C23 . 108.41(18) no C11 Fe C24 . 123.91(15) no C11 Fe C25 . 159.94(13) no C12 Fe C13 . 40.6(2) no C12 Fe C14 . 68.58(18) no C12 Fe C15 . 68.92(15) no C12 Fe C21 . 121.24(16) no C12 Fe C22 . 106.69(18) no C12 Fe C23 . 122.41(19) no C12 Fe C24 . 159.22(18) no C12 Fe C25 . 157.94(16) no C13 Fe C14 . 40.71(17) no C13 Fe C15 . 69.08(14) no C13 Fe C21 . 105.85(16) no C13 Fe C22 . 121.49(19) no C13 Fe C23 . 157.3(2) no C13 Fe C24 . 159.41(18) no C13 Fe C25 . 122.02(16) no C14 Fe C15 . 41.36(14) no C14 Fe C21 . 121.74(16) no C14 Fe C22 . 157.52(19) no C14 Fe C23 . 161.15(19) no C14 Fe C24 . 124.00(15) no C14 Fe C25 . 107.00(14) no C15 Fe C21 . 159.07(14) no C15 Fe C22 . 159.44(18) no C15 Fe C23 . 124.44(18) no C15 Fe C24 . 108.51(14) no C15 Fe C25 . 122.96(12) no C21 Fe C22 . 40.49(18) no C21 Fe C23 . 67.92(19) no C21 Fe C24 . 68.71(15) no C21 Fe C25 . 41.30(13) no C22 Fe C23 . 39.8(2) no C22 Fe C24 . 68.07(17) no C22 Fe C25 . 68.67(15) no C23 Fe C24 . 40.85(17) no C23 Fe C25 . 68.66(15) no C24 Fe C25 . 40.91(13) no Fe C11 C12 . 69.8(2) no Fe C11 C15 . 68.86(18) no C12 C11 C15 . 108.0(3) no Fe C12 C11 . 69.6(2) no Fe C12 C13 . 69.3(2) no C11 C12 C13 . 108.2(4) no Fe C13 C12 . 70.1(2) no Fe C13 C14 . 69.51(19) no C12 C13 C14 . 108.4(3) no Fe C14 C13 . 69.8(2) no Fe C14 C15 . 69.23(18) no C13 C14 C15 . 108.0(3) no Fe C15 C11 . 70.01(19) no Fe C15 C14 . 69.41(19) no Fe C15 C1A . 121.9(2) no C11 C15 C14 . 107.4(3) no C11 C15 C1A . 125.2(3) no C14 C15 C1A . 127.2(3) no C15 C1A N1A . 114.8(2) no C1A N1A C2A . 110.5(3) no C1A N1A C3A . 111.1(3) no C1A N1A C4A . 107.0(2) no C2A N1A C3A . 108.9(3) no C2A N1A C4A . 109.7(3) no C3A N1A C4A . 109.6(3) no Fe C21 C22 . 69.8(2) no Fe C21 C25 . 68.76(18) no C22 C21 C25 . 107.4(3) no Fe C22 C21 . 69.7(2) no Fe C22 C23 . 70.2(2) no C21 C22 C23 . 109.0(4) no Fe C23 C22 . 70.1(2) no Fe C23 C24 . 69.24(19) no C22 C23 C24 . 108.4(4) no Fe C24 C23 . 69.9(2) no Fe C24 C25 . 69.21(17) no C23 C24 C25 . 107.7(3) no Fe C25 C21 . 69.94(19) no Fe C25 C24 . 69.88(18) no Fe C25 C1B . 121.1(2) no C21 C25 C24 . 107.4(3) no C21 C25 C1B . 124.7(3) no C24 C25 C1B . 127.7(3) no C25 C1B N1B . 114.4(3) no C1B N1B C2B . 110.3(3) no C1B N1B C3B . 110.8(3) no C1B N1B C4B . 107.5(3) no C2B N1B C3B . 111.0(4) no C2B N1B C4B . 108.4(3) no C3B N1B C4B . 108.8(3) no I1 H1AA C1A . 156.0 no I1 H2AC C2A 6_564 155.8 no I1 H4AC C4A 6_564 157.1 no I1 H3BC C3B 1_565 128.7 no I1 H3AB C3A . 152.6 no I1 H2BC C3B 2_575 158.0 no I1 H4AA C4A . 151.9 no I1 H4BA C4B 6_574 111.0 no I2 H2AA C2A . 157.8 no I2 H1AB C1A . 156.7 no I2 H1BB C1B . 160.0 no I3 H1BA C1B . 166.2 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Fe C11 2.034(3) yes Fe C12 2.036(4) yes Fe C13 2.025(4) yes Fe C14 2.022(3) yes Fe C15 2.019(3) yes Fe C21 2.034(4) yes Fe C22 2.034(4) yes Fe C23 2.036(4) yes Fe C24 2.027(3) yes Fe C25 2.018(3) yes C11 C12 1.413(6) yes C11 C15 1.424(5) yes C12 C13 1.410(7) yes C13 C14 1.408(6) yes C14 C15 1.427(5) yes C15 C1A 1.502(4) yes C1A N1A 1.524(4) yes N1A C2A 1.493(4) yes N1A C3A 1.496(4) yes N1A C4A 1.491(4) yes C21 C22 1.408(6) yes C21 C25 1.429(4) yes C22 C23 1.384(8) yes C23 C24 1.417(6) yes C24 C25 1.414(5) yes C25 C1B 1.483(4) yes C1B N1B 1.526(4) yes N1B C2B 1.482(5) yes N1B C3B 1.488(5) yes N1B C4B 1.494(5) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag I1 H1AA 3.118 . no I1 H2AC 3.156 6_565 no I1 H4AC 3.157 6_565 no I1 H3BC 3.181 1_545 no I1 H3AB 3.223 . no I1 H2BC 3.224 2_575 no I1 H4AA 3.250 . no I1 H4BA 3.286 6_575 no I2 H2AA 3.250 . no I2 H2AA 3.250 5_554 no I2 H1AB 3.306 . no I2 H1AB 3.306 5_554 no I2 H1BB 3.318 . no I2 H1BB 3.318 5_554 no I3 H1BA 3.066 . no I3 H1BA 3.066 4_575 no I1 C1A 4.005(3) . yes I1 C2A 4.041(4) 6_565 yes I1 C3A 4.090(4) . yes I1 C4A 4.113(4) . yes I1 C4A 4.082(4) 2_565 yes I1 C4A 4.049(4) 6_565 yes I1 C2B 4.120(4) 2_575 yes I1 C3B 3.848(4) 1_545 yes I1 C4B 3.733(4) 6_575 yes I2 C1A 4.195(3) . yes I2 C1A 4.195(3) 5_554 yes I2 C2A 4.145(4) . yes I2 C2A 4.145(4) 5_554 yes I2 C4A 4.264(4) . yes I2 C4A 4.264(4) 5_554 yes I2 C23 4.108(4) 2_575 yes I2 C23 4.108(4) 6_574 yes I2 C24 4.038(3) 2_575 yes I2 C24 4.038(3) 6_574 yes I2 C1B 4.223(3) . yes I2 C1B 4.223(3) 5_554 yes I2 C2B 4.268(6) . yes I2 C2B 4.268(6) 5_554 yes I3 C21 4.265(4) . yes I3 C21 4.265(4) 4_575 yes I3 C1B 3.995(3) . yes I3 C1B 3.995(3) 4_575 yes 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_publ_flag C12 Fe C11 C15 -119.7(2) no C13 Fe C11 C12 37.4(2) no C13 Fe C11 C15 -82.3(2) no C14 Fe C11 C12 81.2(2) no C14 Fe C11 C15 -38.5(2) no C15 Fe C11 C12 119.7(2) no C21 Fe C11 C12 -42.1(2) no C21 Fe C11 C15 -161.8(3) no C22 Fe C11 C12 -77.2(2) no C22 Fe C11 C15 163.2(3) no C23 Fe C11 C12 -118.7(3) no C23 Fe C11 C15 121.7(2) no C24 Fe C11 C12 -161.2(3) no C24 Fe C11 C15 79.1(2) no C25 Fe C11 C12 163.3(3) no C25 Fe C11 C15 43.6(2) no C11 Fe C12 C13 119.8(3) no C13 Fe C12 C11 -119.8(3) no C14 Fe C12 C11 -82.3(2) no C14 Fe C12 C13 37.5(2) no C15 Fe C12 C11 -37.8(2) no C15 Fe C12 C13 82.0(2) no C21 Fe C12 C11 162.7(3) no C21 Fe C12 C13 -77.5(2) no C22 Fe C12 C11 121.0(3) no C22 Fe C12 C13 -119.2(3) no C23 Fe C12 C11 80.5(2) no C23 Fe C12 C13 -159.7(3) no C24 Fe C12 C11 49.0(2) no C24 Fe C12 C13 168.8(3) no C25 Fe C12 C11 -164.8(3) no C25 Fe C12 C13 -44.9(2) no C11 Fe C13 C12 -37.4(2) no C11 Fe C13 C14 82.3(2) no C12 Fe C13 C14 119.6(3) no C14 Fe C13 C12 -119.6(3) no C15 Fe C13 C12 -81.6(2) no C15 Fe C13 C14 38.0(2) no C21 Fe C13 C12 119.8(3) no C21 Fe C13 C14 -120.6(3) no C22 Fe C13 C12 78.7(3) no C22 Fe C13 C14 -161.7(3) no C23 Fe C13 C12 49.3(2) no C23 Fe C13 C14 168.9(3) no C24 Fe C13 C12 -168.7(3) no C24 Fe C13 C14 -49.1(2) no C25 Fe C13 C12 161.8(3) no C25 Fe C13 C14 -78.6(2) no C11 Fe C14 C13 -81.2(2) no C11 Fe C14 C15 38.3(2) no C12 Fe C14 C13 -37.4(2) no C12 Fe C14 C15 82.0(2) no C13 Fe C14 C15 119.5(2) no C15 Fe C14 C13 -119.5(3) no C21 Fe C14 C13 76.9(2) no C21 Fe C14 C15 -163.6(3) no C22 Fe C14 C13 44.5(2) no C22 Fe C14 C15 163.9(3) no C23 Fe C14 C13 -166.7(3) no C23 Fe C14 C15 -47.3(2) no C24 Fe C14 C13 161.3(3) no C24 Fe C14 C15 -79.2(2) no C25 Fe C14 C13 119.6(3) no C25 Fe C14 C15 -120.9(2) no C11 Fe C15 C14 -118.4(2) no C11 Fe C15 C1A 119.8(2) no C12 Fe C15 C11 37.3(2) no C12 Fe C15 C14 -81.1(2) no C12 Fe C15 C1A 157.1(2) no C13 Fe C15 C11 81.0(2) no C13 Fe C15 C14 -37.4(2) no C13 Fe C15 C1A -159.2(2) no C14 Fe C15 C11 118.4(2) no C14 Fe C15 C1A -121.8(2) no C21 Fe C15 C11 160.6(2) no C21 Fe C15 C14 42.1(2) no C21 Fe C15 C1A -79.7(2) no C22 Fe C15 C11 -44.0(2) no C22 Fe C15 C14 -162.4(3) no C22 Fe C15 C1A 75.8(2) no C23 Fe C15 C11 -78.3(2) no C23 Fe C15 C14 163.3(3) no C23 Fe C15 C1A 41.5(2) no C24 Fe C15 C11 -120.7(2) no C24 Fe C15 C14 120.8(2) no C24 Fe C15 C1A -1.00(10) no C25 Fe C15 C11 -163.6(2) no C25 Fe C15 C14 77.9(2) no C25 Fe C15 C1A -43.90(10) no C11 Fe C21 C22 -48.2(2) no C11 Fe C21 C25 -167.1(3) no C12 Fe C21 C22 -78.9(2) no C12 Fe C21 C25 162.2(3) no C13 Fe C21 C22 -120.2(3) no C13 Fe C21 C25 120.8(2) no C14 Fe C21 C22 -161.6(3) no C14 Fe C21 C25 79.5(2) no C15 Fe C21 C22 167.0(3) no C15 Fe C21 C25 48.0(2) no C22 Fe C21 C25 -119.0(2) no C23 Fe C21 C22 36.6(2) no C23 Fe C21 C25 -82.3(2) no C24 Fe C21 C22 80.7(2) no C24 Fe C21 C25 -38.2(2) no C25 Fe C21 C22 119.0(3) no C11 Fe C22 C21 160.4(3) no C11 Fe C22 C23 -79.4(3) no C12 Fe C22 C21 118.9(3) no C12 Fe C22 C23 -121.0(3) no C13 Fe C22 C21 77.1(2) no C13 Fe C22 C23 -162.8(4) no C14 Fe C22 C21 44.7(2) no C14 Fe C22 C23 164.8(4) no C15 Fe C22 C21 -166.8(3) no C15 Fe C22 C23 -46.6(2) no C21 Fe C22 C23 120.2(3) no C23 Fe C22 C21 -120.2(3) no C24 Fe C22 C21 -82.5(2) no C24 Fe C22 C23 37.7(2) no C25 Fe C22 C21 -38.3(2) no C25 Fe C22 C23 81.9(3) no C11 Fe C23 C22 119.2(3) no C11 Fe C23 C24 -120.9(3) no C12 Fe C23 C22 76.6(3) no C12 Fe C23 C24 -163.5(3) no C13 Fe C23 C22 40.8(2) no C13 Fe C23 C24 160.7(3) no C14 Fe C23 C22 -162.0(4) no C14 Fe C23 C24 -42.1(2) no C15 Fe C23 C22 162.0(4) no C15 Fe C23 C24 -78.2(2) no C21 Fe C23 C22 -37.3(2) no C21 Fe C23 C24 82.5(3) no C22 Fe C23 C24 119.8(3) no C24 Fe C23 C22 -119.8(3) no C25 Fe C23 C22 -81.9(3) no C25 Fe C23 C24 37.9(2) no C11 Fe C24 C23 78.7(2) no C11 Fe C24 C25 -162.3(3) no C12 Fe C24 C23 42.4(2) no C12 Fe C24 C25 161.4(3) no C13 Fe C24 C23 -158.7(3) no C13 Fe C24 C25 -39.7(2) no C14 Fe C24 C23 164.8(3) no C14 Fe C24 C25 -76.1(2) no C15 Fe C24 C23 121.6(3) no C15 Fe C24 C25 -119.3(2) no C21 Fe C24 C23 -80.4(2) no C21 Fe C24 C25 38.6(2) no C22 Fe C24 C23 -36.7(2) no C22 Fe C24 C25 82.3(2) no C23 Fe C24 C25 119.0(2) no C25 Fe C24 C23 -119.0(3) no C11 Fe C25 C21 165.7(2) no C11 Fe C25 C24 47.5(2) no C11 Fe C25 C1B -75.1(2) no C12 Fe C25 C21 -44.2(2) no C12 Fe C25 C24 -162.5(2) no C12 Fe C25 C1B 74.9(2) no C13 Fe C25 C21 -77.1(2) no C13 Fe C25 C24 164.6(2) no C13 Fe C25 C1B 42.1(2) no C14 Fe C25 C21 -119.0(2) no C14 Fe C25 C24 122.7(2) no C14 Fe C25 C1B 0.10(10) no C15 Fe C25 C21 -161.5(2) no C15 Fe C25 C24 80.2(2) no C15 Fe C25 C1B -42.40(10) no C21 Fe C25 C24 -118.3(2) no C21 Fe C25 C1B 119.1(2) no C22 Fe C25 C21 37.6(2) no C22 Fe C25 C24 -80.7(2) no C22 Fe C25 C1B 156.7(2) no C23 Fe C25 C21 80.4(2) no C23 Fe C25 C24 -37.9(2) no C23 Fe C25 C1B -160.5(2) no C24 Fe C25 C21 118.3(2) no C24 Fe C25 C1B -122.6(2) no Fe C11 C12 C13 -58.7(2) no C15 C11 C12 Fe 58.4(2) no C15 C11 C12 C13 -0.3(2) no Fe C11 C15 C14 59.6(2) no Fe C11 C15 C1A -115.6(3) no C12 C11 C15 Fe -59.0(2) no C12 C11 C15 C14 0.6(2) no C12 C11 C15 C1A -174.6(4) no Fe C12 C13 C14 -59.1(2) no C11 C12 C13 Fe 58.9(2) no C11 C12 C13 C14 -0.2(2) no Fe C13 C14 C15 -58.9(2) no C12 C13 C14 Fe 59.5(2) no C12 C13 C14 C15 0.6(2) no Fe C14 C15 C11 -60.0(2) no Fe C14 C15 C1A 115.1(3) no C13 C14 C15 Fe 59.2(2) no C13 C14 C15 C11 -0.8(2) no C13 C14 C15 C1A 174.3(4) no Fe C15 C1A N1A 173.3(3) no C11 C15 C1A N1A -99.7(3) no C14 C15 C1A N1A 86.0(3) no C15 C1A N1A C2A -66.6(2) no C15 C1A N1A C3A 54.3(2) no C15 C1A N1A C4A 174.0(3) no Fe C21 C22 C23 -59.4(3) no C25 C21 C22 Fe 58.7(2) no C25 C21 C22 C23 -0.7(2) no Fe C21 C25 C24 60.1(2) no Fe C21 C25 C1B -114.6(3) no C22 C21 C25 Fe -59.3(2) no C22 C21 C25 C24 0.8(2) no C22 C21 C25 C1B -174.0(4) no Fe C22 C23 C24 -58.8(2) no C21 C22 C23 Fe 59.1(2) no C21 C22 C23 C24 0.3(2) no Fe C23 C24 C25 -59.1(2) no C22 C23 C24 Fe 59.3(3) no C22 C23 C24 C25 0.2(2) no Fe C24 C25 C21 -60.1(2) no Fe C24 C25 C1B 114.4(3) no C23 C24 C25 Fe 59.6(2) no C23 C24 C25 C21 -0.6(2) no C23 C24 C25 C1B 173.9(4) no Fe C25 C1B N1B 177.9(3) no C21 C25 C1B N1B -96.1(3) no C24 C25 C1B N1B 90.3(3) no C25 C1B N1B C2B -67.0(2) no C25 C1B N1B C3B 56.3(2) no C25 C1B N1B C4B 175.1(3) no