# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name D.Eliano M.R.Chierotti E.M.C.Marchese G.Croce M.Milanesio ; P.L.Stanghellini ; _publ_contact_author_name 'Diana Eliano' _publ_contact_author_email eliano.diana@unito.it data_platon _database_code_depnum_ccdc_archive 'CCDC 799364' #TrackingRef '799364.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'cobaltocenium triiodide' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H10 Co I' _chemical_formula_weight 316.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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' Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4740 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.524(5) _cell_length_b 9.410(5) _cell_length_c 9.133(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 990.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 600 _exptl_absorpt_coefficient_mu 4.791 _exptl_absorpt_correction_T_min 0.66235 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 8.6225 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14065 _diffrn_reflns_av_R_equivalents 0.0193 _diffrn_reflns_av_sigmaI/netI 0.0056 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.87 _diffrn_reflns_theta_max 31.66 _reflns_number_total 899 _reflns_number_gt 872 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_cell_refinement 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_data_reduction 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_structure_solution 'Sir2008 (Burla, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2007)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, L. J., 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^)+(0.0427P)^2^+9.1953P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 899 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.1095 _refine_ls_wR_factor_gt 0.1089 _refine_ls_goodness_of_fit_ref 1.320 _refine_ls_restrained_S_all 1.320 _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 Co1 Co 0.0000 0.28385(12) 0.2500 0.0160(4) Uani 1 4 d S . . C1 C 0.1426(4) 0.4104(7) 0.2500 0.0279(11) Uani 1 2 d S . . H1 H 0.1433 0.5092 0.2500 0.10(5) Uiso 1 2 d SR . . C2 C 0.1417(3) 0.3201(5) 0.1248(5) 0.0275(8) Uani 1 1 d . . . H2 H 0.1420 0.3507 0.0280 0.042(18) Uiso 1 1 d R . . C3 C 0.1404(3) 0.1792(5) 0.1705(6) 0.0298(9) Uani 1 1 d . . . H3 H 0.1398 0.0993 0.1106 0.08(3) Uiso 1 1 d R . . I1 I 0.5000 0.29958(6) 0.2500 0.0269(3) Uani 1 4 d S . . 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 Co1 0.0101(6) 0.0186(6) 0.0193(6) 0.000 0.000 0.000 C1 0.0183(18) 0.027(3) 0.039(2) 0.000 0.000 -0.0073(17) C2 0.0167(12) 0.038(2) 0.0284(16) -0.0003(13) 0.0063(11) -0.0042(12) C3 0.0151(13) 0.028(2) 0.046(2) -0.0112(16) 0.0042(14) 0.0046(11) I1 0.0334(5) 0.0214(5) 0.0261(5) 0.000 0.000 0.000 _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 Co1 C3 2.028(4) 11 ? Co1 C3 2.028(4) 4 ? Co1 C3 2.028(4) 10_556 ? Co1 C3 2.028(4) . ? Co1 C2 2.023(4) 11 ? Co1 C2 2.023(4) 10_556 ? Co1 C2 2.023(4) 4 ? Co1 C2 2.023(4) . ? Co1 C1 2.029(5) . ? Co1 C1 2.029(5) 11 ? C1 C2 1.424(6) . ? C1 C2 1.424(6) 10_556 ? C2 C3 1.390(7) . ? C3 C3 1.452(11) 10_556 ? 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 C3 Co1 C3 41.9(3) 11 4 ? C3 Co1 C3 121.9(3) 11 10_556 ? C3 Co1 C3 105.8(3) 4 10_556 ? C3 Co1 C3 105.8(3) 11 . ? C3 Co1 C3 121.9(3) 4 . ? C3 Co1 C3 41.9(3) 10_556 . ? C3 Co1 C2 40.1(2) 11 11 ? C3 Co1 C2 68.9(2) 4 11 ? C3 Co1 C2 158.17(19) 10_556 11 ? C3 Co1 C2 121.6(2) . 11 ? C3 Co1 C2 158.17(19) 11 10_556 ? C3 Co1 C2 121.6(2) 4 10_556 ? C3 Co1 C2 40.1(2) 10_556 10_556 ? C3 Co1 C2 68.9(2) . 10_556 ? C2 Co1 C2 160.6(3) 11 10_556 ? C3 Co1 C2 68.9(2) 11 4 ? C3 Co1 C2 40.1(2) 4 4 ? C3 Co1 C2 121.6(2) 10_556 4 ? C3 Co1 C2 158.17(19) . 4 ? C2 Co1 C2 68.9(3) 11 4 ? C2 Co1 C2 107.7(3) 10_556 4 ? C3 Co1 C2 121.6(2) 11 . ? C3 Co1 C2 158.17(19) 4 . ? C3 Co1 C2 68.9(2) 10_556 . ? C3 Co1 C2 40.1(2) . . ? C2 Co1 C2 107.7(3) 11 . ? C2 Co1 C2 68.9(3) 10_556 . ? C2 Co1 C2 160.6(3) 4 . ? C3 Co1 C1 158.55(16) 11 . ? C3 Co1 C1 158.55(16) 4 . ? C3 Co1 C1 68.8(2) 10_556 . ? C3 Co1 C1 68.8(2) . . ? C2 Co1 C1 123.69(19) 11 . ? C2 Co1 C1 41.16(16) 10_556 . ? C2 Co1 C1 123.69(19) 4 . ? C2 Co1 C1 41.16(16) . . ? C3 Co1 C1 68.8(2) 11 11 ? C3 Co1 C1 68.8(2) 4 11 ? C3 Co1 C1 158.55(16) 10_556 11 ? C3 Co1 C1 158.55(16) . 11 ? C2 Co1 C1 41.16(16) 11 11 ? C2 Co1 C1 123.69(19) 10_556 11 ? C2 Co1 C1 41.16(16) 4 11 ? C2 Co1 C1 123.69(19) . 11 ? C1 Co1 C1 108.1(4) . 11 ? C2 C1 C2 106.8(6) . 10_556 ? C2 C1 Co1 69.2(2) . . ? C2 C1 Co1 69.2(2) 10_556 . ? C3 C2 C1 109.1(4) . . ? C3 C2 Co1 70.2(2) . . ? C1 C2 Co1 69.7(2) . . ? C2 C3 C3 107.5(3) . 10_556 ? C2 C3 Co1 69.7(2) . . ? C3 C3 Co1 69.03(15) 10_556 . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.802 _refine_diff_density_min -3.316 _refine_diff_density_rms 0.244 # Attachment '799365.cif' data_edo1 _database_code_depnum_ccdc_archive 'CCDC 799365' #TrackingRef '799365.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'cobaltocenium hexafluoridophosphate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H10 Co1 F6 Sb1' _chemical_formula_weight 424.9 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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' Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5870 1.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P 32 2 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' 'y, x, -z' '-x, -x+y, -z+2/3' 'x-y, -y, -z+1/3' _cell_length_a 9.2135(14) _cell_length_b 9.2135(14) _cell_length_c 12.3440(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 907.5(2) _cell_formula_units_Z 3 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 606 _exptl_absorpt_coefficient_mu 3.656 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.432345898 _exptl_absorpt_correction_T_max 0.674224003 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.26 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3349 _diffrn_reflns_av_R_equivalents 0.0124 _diffrn_reflns_av_sigmaI/netI 0.0119 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 28.90 _reflns_number_total 1281 _reflns_number_gt 1233 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD 1.171.26 (OXford Diffraction)' _computing_cell_refinement 'CrysAlis RED 1.171.26 (OXford Diffraction)' _computing_data_reduction 'CrysAlis RED 1.171.26 (OXford Diffraction)' _computing_structure_solution 'Sir2008 (Burla, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2007)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, L. J., 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^)+(0.0453P)^2^+3.3320P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(6) _refine_ls_number_reflns 1281 _refine_ls_number_parameters 83 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0286 _refine_ls_wR_factor_ref 0.0741 _refine_ls_wR_factor_gt 0.0726 _refine_ls_goodness_of_fit_ref 0.963 _refine_ls_restrained_S_all 0.963 _refine_ls_shift/su_max 0.013 _refine_ls_shift/su_mean 0.002 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 Co1 Co 0.0000 0.38663(8) -0.6667 0.01773(19) Uani 1 2 d S . . C1 C 0.1329(6) 0.5871(6) -0.5686(5) 0.0292(12) Uani 1 1 d . . . H1 H 0.1303 0.6867 -0.5696 0.035 Uiso 1 1 calc R . . C2 C 0.2413(6) 0.5510(7) -0.6287(5) 0.0322(12) Uani 1 1 d . . . H2 H 0.3234 0.6245 -0.6764 0.039 Uiso 1 1 calc R . . C3 C 0.0280(7) 0.4415(7) -0.5060(4) 0.0312(11) Uani 1 1 d . . . H3 H -0.0558 0.4289 -0.4585 0.037 Uiso 1 1 calc R . . C4 C 0.0741(7) 0.3194(7) -0.5292(5) 0.0380(13) Uani 1 1 d . . . H4 H 0.0259 0.2125 -0.4994 0.046 Uiso 1 1 calc R . . C5 C 0.2068(7) 0.3887(8) -0.6057(5) 0.0368(14) Uani 1 1 d . . . H5 H 0.2608 0.3355 -0.6352 0.044 Uiso 1 1 calc R . . Sb1 Sb 0.0000 0.27704(4) -0.1667 0.02529(14) Uani 1 2 d S . . F1 F 0.1899(5) 0.3743(6) -0.2553(4) 0.0585(12) Uani 1 1 d . . . F2 F -0.0833(12) 0.4050(14) -0.2370(8) 0.057(3) Uiso 0.495(13) 1 d P . . F3 F -0.0526(14) 0.0705(14) -0.2174(10) 0.078(4) Uiso 0.495(13) 1 d P . . F3A F -0.1310(17) 0.1145(15) -0.2759(11) 0.091(5) Uiso 0.505(13) 1 d P . . F2A F -0.1131(14) 0.3192(19) -0.2683(10) 0.079(3) Uiso 0.505(13) 1 d P . . 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 Co1 0.0164(4) 0.0170(3) 0.0196(5) -0.00118(14) -0.0024(3) 0.00819(18) C1 0.030(3) 0.0194(19) 0.033(3) -0.0106(18) -0.009(2) 0.0075(18) C2 0.017(2) 0.033(3) 0.034(3) -0.004(2) -0.004(2) 0.004(2) C3 0.027(2) 0.038(3) 0.024(3) -0.005(2) -0.0042(19) 0.012(2) C4 0.038(3) 0.034(3) 0.039(4) 0.008(2) -0.013(2) 0.015(2) C5 0.028(3) 0.045(3) 0.045(4) -0.009(3) -0.014(2) 0.023(2) Sb1 0.0254(2) 0.02419(17) 0.0267(3) 0.00196(9) 0.00392(17) 0.01272(12) F1 0.053(2) 0.061(3) 0.072(3) 0.018(2) 0.040(2) 0.036(2) _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 Co1 C2 2.022(5) 5_553 ? Co1 C2 2.022(5) . ? Co1 C1 2.029(5) 5_553 ? Co1 C1 2.029(5) . ? Co1 C3 2.031(5) 5_553 ? Co1 C3 2.031(5) . ? Co1 C5 2.039(5) 5_553 ? Co1 C5 2.039(5) . ? Co1 C4 2.038(5) 5_553 ? Co1 C4 2.038(5) . ? C1 C2 1.412(8) . ? C1 C3 1.426(8) . ? C2 C5 1.393(8) . ? C3 C4 1.417(8) . ? C4 C5 1.419(9) . ? Sb1 F2A 1.793(12) . ? Sb1 F2A 1.793(12) 5_554 ? Sb1 F3 1.824(11) . ? Sb1 F3 1.824(11) 5_554 ? Sb1 F1 1.869(3) . ? Sb1 F1 1.869(3) 5_554 ? Sb1 F2 1.907(9) . ? Sb1 F2 1.907(9) 5_554 ? Sb1 F3A 1.927(13) . ? Sb1 F3A 1.927(13) 5_554 ? F2 F2A 0.795(13) . ? F3 F3A 1.225(15) . ? F3 F3 1.51(2) 5_554 ? 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 C2 Co1 C2 157.0(4) 5_553 . ? C2 Co1 C1 40.8(2) 5_553 5_553 ? C2 Co1 C1 121.0(2) . 5_553 ? C2 Co1 C1 121.0(2) 5_553 . ? C2 Co1 C1 40.8(2) . . ? C1 Co1 C1 105.0(3) 5_553 . ? C2 Co1 C3 68.4(2) 5_553 5_553 ? C2 Co1 C3 107.1(2) . 5_553 ? C1 Co1 C3 41.1(2) 5_553 5_553 ? C1 Co1 C3 121.8(2) . 5_553 ? C2 Co1 C3 107.1(2) 5_553 . ? C2 Co1 C3 68.4(2) . . ? C1 Co1 C3 121.8(2) 5_553 . ? C1 Co1 C3 41.1(2) . . ? C3 Co1 C3 158.6(3) 5_553 . ? C2 Co1 C5 40.1(2) 5_553 5_553 ? C2 Co1 C5 161.3(3) . 5_553 ? C1 Co1 C5 68.6(2) 5_553 5_553 ? C1 Co1 C5 157.2(2) . 5_553 ? C3 Co1 C5 68.6(2) 5_553 5_553 ? C3 Co1 C5 122.3(2) . 5_553 ? C2 Co1 C5 161.3(3) 5_553 . ? C2 Co1 C5 40.1(2) . . ? C1 Co1 C5 157.2(2) 5_553 . ? C1 Co1 C5 68.6(2) . . ? C3 Co1 C5 122.3(2) 5_553 . ? C3 Co1 C5 68.6(2) . . ? C5 Co1 C5 125.5(4) 5_553 . ? C2 Co1 C4 68.0(2) 5_553 5_553 ? C2 Co1 C4 124.3(2) . 5_553 ? C1 Co1 C4 68.8(2) 5_553 5_553 ? C1 Co1 C4 159.3(2) . 5_553 ? C3 Co1 C4 40.8(2) 5_553 5_553 ? C3 Co1 C4 158.8(2) . 5_553 ? C5 Co1 C4 40.7(3) 5_553 5_553 ? C5 Co1 C4 109.0(2) . 5_553 ? C2 Co1 C4 124.3(2) 5_553 . ? C2 Co1 C4 68.0(2) . . ? C1 Co1 C4 159.3(2) 5_553 . ? C1 Co1 C4 68.8(2) . . ? C3 Co1 C4 158.8(2) 5_553 . ? C3 Co1 C4 40.8(2) . . ? C5 Co1 C4 109.0(2) 5_553 . ? C5 Co1 C4 40.7(3) . . ? C4 Co1 C4 123.7(4) 5_553 . ? C2 C1 C3 106.8(5) . . ? C2 C1 Co1 69.4(3) . . ? C3 C1 Co1 69.5(3) . . ? C5 C2 C1 109.7(5) . . ? C5 C2 Co1 70.6(3) . . ? C1 C2 Co1 69.8(3) . . ? C4 C3 C1 107.9(5) . . ? C4 C3 Co1 69.9(3) . . ? C1 C3 Co1 69.4(3) . . ? C3 C4 C5 108.0(5) . . ? C3 C4 Co1 69.4(3) . . ? C5 C4 Co1 69.7(3) . . ? C2 C5 C4 107.6(5) . . ? C2 C5 Co1 69.3(3) . . ? C4 C5 Co1 69.6(3) . . ? F2A Sb1 F2A 119.0(10) . 5_554 ? F2A Sb1 F3 96.1(7) . . ? F2A Sb1 F3 144.9(6) 5_554 . ? F2A Sb1 F3 144.9(6) . 5_554 ? F2A Sb1 F3 96.1(7) 5_554 5_554 ? F3 Sb1 F3 48.9(8) . 5_554 ? F2A Sb1 F1 89.6(4) . . ? F2A Sb1 F1 89.7(4) 5_554 . ? F3 Sb1 F1 89.8(4) . . ? F3 Sb1 F1 91.4(4) 5_554 . ? F2A Sb1 F1 89.7(4) . 5_554 ? F2A Sb1 F1 89.6(4) 5_554 5_554 ? F3 Sb1 F1 91.4(4) . 5_554 ? F3 Sb1 F1 89.8(4) 5_554 5_554 ? F1 Sb1 F1 178.7(3) . 5_554 ? F2A Sb1 F2 24.5(4) . . ? F2A Sb1 F2 94.5(8) 5_554 . ? F3 Sb1 F2 120.6(6) . . ? F3 Sb1 F2 169.3(5) 5_554 . ? F1 Sb1 F2 90.4(3) . . ? F1 Sb1 F2 88.5(3) 5_554 . ? F2A Sb1 F2 94.5(8) . 5_554 ? F2A Sb1 F2 24.5(4) 5_554 5_554 ? F3 Sb1 F2 169.3(5) . 5_554 ? F3 Sb1 F2 120.6(6) 5_554 5_554 ? F1 Sb1 F2 88.5(3) . 5_554 ? F1 Sb1 F2 90.4(3) 5_554 5_554 ? F2 Sb1 F2 70.0(7) . 5_554 ? F2A Sb1 F3A 58.2(7) . . ? F2A Sb1 F3A 176.7(6) 5_554 . ? F3 Sb1 F3A 38.0(4) . . ? F3 Sb1 F3A 86.7(7) 5_554 . ? F1 Sb1 F3A 92.0(4) . . ? F1 Sb1 F3A 88.6(4) 5_554 . ? F2 Sb1 F3A 82.7(6) . . ? F2 Sb1 F3A 152.7(5) 5_554 . ? F2A Sb1 F3A 176.7(6) . 5_554 ? F2A Sb1 F3A 58.2(7) 5_554 5_554 ? F3 Sb1 F3A 86.7(7) . 5_554 ? F3 Sb1 F3A 38.0(4) 5_554 5_554 ? F1 Sb1 F3A 88.6(4) . 5_554 ? F1 Sb1 F3A 92.0(4) 5_554 5_554 ? F2 Sb1 F3A 152.7(5) . 5_554 ? F2 Sb1 F3A 82.7(6) 5_554 5_554 ? F3A Sb1 F3A 124.7(8) . 5_554 ? F2A F2 Sb1 69.6(12) . . ? F3A F3 F3 140.7(8) . 5_554 ? F3A F3 Sb1 75.6(8) . . ? F3 F3 Sb1 65.6(4) 5_554 . ? F3 F3A Sb1 66.4(8) . . ? F2 F2A Sb1 85.8(13) . . ? _diffrn_measured_fraction_theta_max 0.866 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.921 _refine_diff_density_max 1.038 _refine_diff_density_min -0.781 _refine_diff_density_rms 0.126