# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;Mn2 bis(pentalene): a mixed-spin bimetallic with two extremes of bonding within the same molecule ; _publ_requested_category FM _publ_contact_author_name 'Prof. J. Green' _publ_contact_author_email JENNIFER.GREEN@CHEM.OX.AC.UK loop_ _publ_author_name J.Green 'Gabor Balazs' F.Cloke 'Andrew Harrison' 'Peter B. Hitchcock' ; O.T.Summerscales ; # Attachment 'dec605.cif' data_dec605 _database_code_depnum_ccdc_archive 'CCDC 623568' _audit_creation_date 2005-12-09T14:03:19-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C52 H92 Mn2 Si4' _chemical_formula_sum 'C52 H92 Mn2 Si4' _chemical_formula_weight 939.5 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz '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, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' _cell_length_a 20.5816(9) _cell_length_b 20.9291(11) _cell_length_c 12.3807(4) _cell_angle_alpha 90 _cell_angle_beta 94.419(3) _cell_angle_gamma 90 _cell_volume 5317.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 27008 _cell_measurement_theta_min 3.395 _cell_measurement_theta_max 22.986 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2040 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.597 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.833 _exptl_absorpt_correction_T_max 0.960 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_source 'Enraf Nonius FR590' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_ub_11 -0.5838E-3 _diffrn_orient_matrix_ub_12 -0.424464E-1 _diffrn_orient_matrix_ub_13 0.369974E-1 _diffrn_orient_matrix_ub_21 0.377166E-1 _diffrn_orient_matrix_ub_22 0.134928E-1 _diffrn_orient_matrix_ub_23 0.506103E-1 _diffrn_orient_matrix_ub_31 -0.308532E-1 _diffrn_orient_matrix_ub_32 0.172976E-1 _diffrn_orient_matrix_ub_33 0.513097E-1 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_reflns_av_R_equivalents 0.1027 _diffrn_reflns_av_unetI/netI 0.0544 _diffrn_reflns_number 29478 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 22.97 _diffrn_reflns_theta_full 22.97 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _reflns_number_total 3668 _reflns_number_gt 2766 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Diffraction was limited in extent. 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^)+(0.0640P)^2^+31.7997P] 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_number_reflns 3668 _refine_ls_number_parameters 263 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0977 _refine_ls_R_factor_gt 0.0672 _refine_ls_wR_factor_ref 0.1683 _refine_ls_wR_factor_gt 0.1534 _refine_ls_goodness_of_fit_ref 1.09 _refine_ls_restrained_S_all 1.09 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.839 _refine_diff_density_min -0.653 _refine_diff_density_rms 0.077 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Mn1 Mn 0 0.21510(5) 0.25 0.0266(3) Uani 1 2 d S . . Mn2 Mn 0 0.33978(7) 0.25 0.0577(5) Uani 1 2 d S . . Si1 Si -0.11515(7) 0.13310(7) 0.42529(12) 0.0315(4) Uani 1 1 d . . . Si2 Si 0.11876(7) 0.37572(7) 0.47701(11) 0.0277(4) Uani 1 1 d . . . C1 C -0.0431(2) 0.1820(3) 0.3931(4) 0.0304(13) Uani 1 1 d . . . C2 C 0.0221(2) 0.1575(2) 0.3852(4) 0.0294(13) Uani 1 1 d . . . H2 H 0.0324 0.1134 0.3817 0.035 Uiso 1 1 calc R . . C3 C 0.0686(2) 0.2069(3) 0.3834(4) 0.0314(13) Uani 1 1 d . . . H3 H 0.1137 0.2024 0.3738 0.038 Uiso 1 1 calc R . . C4 C 0.0337(2) 0.2656(2) 0.3992(4) 0.0257(12) Uani 1 1 d . . . C5 C -0.0325(3) 0.2508(3) 0.4064(4) 0.0301(13) Uani 1 1 d . . . C6 C -0.0673(3) 0.3095(3) 0.4209(4) 0.0316(13) Uani 1 1 d . . . H6 H -0.1129 0.3142 0.4248 0.038 Uiso 1 1 calc R . . C7 C -0.0211(2) 0.3576(3) 0.4283(4) 0.0336(13) Uani 1 1 d . . . H7 H -0.0313 0.401 0.442 0.04 Uiso 1 1 calc R . . C8 C 0.0447(2) 0.3352(2) 0.4130(4) 0.0306(13) Uani 1 1 d . . . C9 C -0.0997(3) 0.1094(3) 0.5718(5) 0.0496(17) Uani 1 1 d . . . H9 H -0.1362 0.0804 0.5888 0.06 Uiso 1 1 calc R . . C10 C -0.1006(4) 0.1653(4) 0.6493(6) 0.085(3) Uani 1 1 d . . . H10A H -0.1412 0.1894 0.6349 0.127 Uiso 1 1 calc R . . H10B H -0.0633 0.1933 0.6392 0.127 Uiso 1 1 calc R . . H10C H -0.0978 0.1495 0.724 0.127 Uiso 1 1 calc R . . C11 C -0.0364(4) 0.0717(4) 0.5957(6) 0.076(2) Uani 1 1 d . . . H11A H -0.0359 0.035 0.5467 0.113 Uiso 1 1 calc R . . H11B H -0.0338 0.0567 0.6708 0.113 Uiso 1 1 calc R . . H11C H 0.0009 0.0994 0.5848 0.113 Uiso 1 1 calc R . . C12 C -0.1912(3) 0.1832(3) 0.4135(5) 0.0426(15) Uani 1 1 d . . . H12 H -0.184 0.2172 0.47 0.051 Uiso 1 1 calc R . . C13 C -0.2529(3) 0.1469(3) 0.4431(6) 0.064(2) Uani 1 1 d . . . H13A H -0.2436 0.1246 0.5122 0.096 Uiso 1 1 calc R . . H13B H -0.2654 0.1157 0.3863 0.096 Uiso 1 1 calc R . . H13C H -0.2886 0.1773 0.4496 0.096 Uiso 1 1 calc R . . C14 C -0.2045(3) 0.2190(3) 0.3067(5) 0.0480(16) Uani 1 1 d . . . H14A H -0.1651 0.2421 0.2897 0.072 Uiso 1 1 calc R . . H14B H -0.2402 0.2494 0.3131 0.072 Uiso 1 1 calc R . . H14C H -0.2166 0.1884 0.2487 0.072 Uiso 1 1 calc R . . C15 C -0.1189(3) 0.0575(3) 0.3384(5) 0.0454(16) Uani 1 1 d . . . H15 H -0.0729 0.047 0.3251 0.054 Uiso 1 1 calc R . . C16 C -0.1459(4) -0.0010(3) 0.3939(6) 0.074(2) Uani 1 1 d . . . H16A H -0.1225 -0.0068 0.4652 0.11 Uiso 1 1 calc R . . H16B H -0.1401 -0.039 0.3494 0.11 Uiso 1 1 calc R . . H16C H -0.1924 0.0053 0.4027 0.11 Uiso 1 1 calc R . . C17 C -0.1547(3) 0.0664(3) 0.2274(5) 0.0561(18) Uani 1 1 d . . . H17A H -0.1369 0.1035 0.1915 0.084 Uiso 1 1 calc R . . H17B H -0.2012 0.0732 0.2355 0.084 Uiso 1 1 calc R . . H17C H -0.1492 0.0281 0.1835 0.084 Uiso 1 1 calc R . . C18 C 0.1935(2) 0.3547(3) 0.4036(4) 0.0336(13) Uani 1 1 d . . . H18 H 0.1906 0.3078 0.3886 0.04 Uiso 1 1 calc R . . C19 C 0.2578(3) 0.3651(3) 0.4732(5) 0.0453(15) Uani 1 1 d . . . H19A H 0.2556 0.3435 0.5431 0.068 Uiso 1 1 calc R . . H19B H 0.2649 0.4109 0.4851 0.068 Uiso 1 1 calc R . . H19C H 0.2939 0.3473 0.4357 0.068 Uiso 1 1 calc R . . C20 C 0.1965(3) 0.3873(3) 0.2940(5) 0.0471(16) Uani 1 1 d . . . H20A H 0.1556 0.38 0.2498 0.071 Uiso 1 1 calc R . . H20B H 0.2329 0.3696 0.2569 0.071 Uiso 1 1 calc R . . H20C H 0.2031 0.4333 0.3047 0.071 Uiso 1 1 calc R . . C21 C 0.1313(3) 0.3455(3) 0.6211(4) 0.0385(14) Uani 1 1 d . . . H21 H 0.1704 0.3678 0.6562 0.046 Uiso 1 1 calc R . . C22 C 0.0740(3) 0.3605(4) 0.6878(5) 0.065(2) Uani 1 1 d . . . H22A H 0.0653 0.4065 0.6856 0.098 Uiso 1 1 calc R . . H22B H 0.0844 0.3472 0.763 0.098 Uiso 1 1 calc R . . H22C H 0.0353 0.3374 0.6577 0.098 Uiso 1 1 calc R . . C23 C 0.1451(3) 0.2739(3) 0.6258(5) 0.0530(17) Uani 1 1 d . . . H23A H 0.1825 0.2643 0.5842 0.079 Uiso 1 1 calc R . . H23B H 0.1068 0.2505 0.5949 0.079 Uiso 1 1 calc R . . H23C H 0.1548 0.2608 0.7013 0.079 Uiso 1 1 calc R . . C24 C 0.1011(3) 0.4649(3) 0.4825(5) 0.0374(14) Uani 1 1 d . . . H24 H 0.063 0.4691 0.5274 0.045 Uiso 1 1 calc R . . C25 C 0.1560(3) 0.5025(3) 0.5425(5) 0.0507(17) Uani 1 1 d . . . H25A H 0.1683 0.4819 0.6121 0.076 Uiso 1 1 calc R . . H25B H 0.1412 0.5462 0.5552 0.076 Uiso 1 1 calc R . . H25C H 0.1937 0.5038 0.4988 0.076 Uiso 1 1 calc R . . C26 C 0.0804(3) 0.4967(3) 0.3754(5) 0.0535(17) Uani 1 1 d . . . H26A H 0.0449 0.4722 0.3379 0.08 Uiso 1 1 calc R . . H26B H 0.1175 0.4984 0.3304 0.08 Uiso 1 1 calc R . . H26C H 0.0653 0.5403 0.3886 0.08 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 Mn1 0.0234(6) 0.0278(7) 0.0285(6) 0 0.0022(5) 0 Mn2 0.0872(12) 0.0365(8) 0.0461(9) 0 -0.0168(8) 0 Si1 0.0322(9) 0.0265(9) 0.0374(9) 0.0041(7) 0.0127(7) -0.0033(7) Si2 0.0229(8) 0.0261(8) 0.0334(8) -0.0029(7) -0.0016(6) -0.0047(6) C1 0.032(3) 0.034(3) 0.025(3) 0.008(2) 0.003(2) -0.001(3) C2 0.035(3) 0.019(3) 0.034(3) 0.008(2) 0.002(2) 0.004(2) C3 0.024(3) 0.039(3) 0.031(3) 0.002(3) -0.001(2) 0.008(3) C4 0.027(3) 0.030(3) 0.020(3) 0.004(2) 0.004(2) 0.003(2) C5 0.038(3) 0.030(3) 0.022(3) -0.003(2) -0.003(2) 0.001(3) C6 0.024(3) 0.037(3) 0.034(3) -0.004(3) 0.004(2) 0.005(3) C7 0.032(3) 0.030(3) 0.039(3) -0.006(3) -0.003(2) 0.000(3) C8 0.025(3) 0.026(3) 0.040(3) -0.006(2) 0.000(2) -0.002(2) C9 0.053(4) 0.053(4) 0.044(4) 0.009(3) 0.014(3) 0.009(3) C10 0.117(7) 0.096(7) 0.041(4) -0.006(4) 0.004(4) 0.025(5) C11 0.097(6) 0.081(6) 0.049(4) 0.010(4) 0.004(4) 0.013(5) C12 0.039(3) 0.037(4) 0.053(4) 0.000(3) 0.013(3) -0.004(3) C13 0.034(4) 0.065(5) 0.097(6) -0.001(4) 0.027(4) -0.007(3) C14 0.027(3) 0.048(4) 0.068(4) 0.000(3) 0.000(3) 0.005(3) C15 0.046(4) 0.032(3) 0.059(4) -0.009(3) 0.015(3) -0.010(3) C16 0.092(6) 0.052(5) 0.079(5) -0.001(4) 0.024(4) -0.013(4) C17 0.064(4) 0.046(4) 0.058(4) -0.014(3) 0.003(3) -0.010(3) C18 0.030(3) 0.029(3) 0.042(3) -0.004(3) 0.005(2) -0.003(2) C19 0.029(3) 0.048(4) 0.059(4) 0.001(3) 0.003(3) 0.001(3) C20 0.046(4) 0.052(4) 0.045(4) -0.005(3) 0.014(3) -0.005(3) C21 0.035(3) 0.048(4) 0.031(3) 0.000(3) -0.004(2) -0.005(3) C22 0.068(5) 0.091(6) 0.036(4) 0.005(4) 0.010(3) 0.002(4) C23 0.058(4) 0.049(4) 0.050(4) 0.015(3) -0.009(3) -0.010(3) C24 0.035(3) 0.032(3) 0.045(4) -0.003(3) 0.004(3) -0.005(3) C25 0.046(4) 0.033(4) 0.073(5) -0.018(3) 0.005(3) -0.006(3) C26 0.074(5) 0.025(3) 0.061(4) 0.000(3) 0.001(3) 0.006(3) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Mn1 C2 2.084(5) 6_556 ? Mn1 C2 2.084(5) . ? Mn1 C3 2.095(5) 6_556 ? Mn1 C3 2.095(5) . ? Mn1 C1 2.156(5) 6_556 ? Mn1 C1 2.156(5) . ? Mn1 C4 2.194(5) . ? Mn1 C4 2.194(5) 6_556 ? Mn1 C5 2.225(5) . ? Mn1 C5 2.225(5) 6_556 ? Mn1 Mn2 2.6093(18) . ? Mn2 C8 2.154(5) 6_556 ? Mn2 C8 2.154(5) . ? Mn2 C7 2.313(5) . ? Mn2 C7 2.313(5) 6_556 ? Mn2 C4 2.471(5) 6_556 ? Mn2 C4 2.471(5) . ? Si1 C1 1.870(5) . ? Si1 C12 1.881(6) . ? Si1 C9 1.883(6) . ? Si1 C15 1.911(6) . ? Si2 C8 1.867(5) . ? Si2 C21 1.892(5) . ? Si2 C18 1.897(5) . ? Si2 C24 1.903(6) . ? C1 C2 1.447(7) . ? C1 C5 1.463(8) . ? C2 C3 1.408(7) . ? C2 H2 0.95 . ? C3 C4 1.444(7) . ? C3 H3 0.95 . ? C4 C5 1.408(7) . ? C4 C8 1.483(7) . ? C5 C6 1.440(7) . ? C6 C7 1.383(7) . ? C6 H6 0.95 . ? C7 C8 1.459(7) . ? C7 H7 0.95 . ? C9 C10 1.515(10) . ? C9 C11 1.531(9) . ? C9 H9 1 . ? C10 H10A 0.98 . ? C10 H10B 0.98 . ? C10 H10C 0.98 . ? C11 H11A 0.98 . ? C11 H11B 0.98 . ? C11 H11C 0.98 . ? C12 C14 1.525(8) . ? C12 C13 1.547(8) . ? C12 H12 1 . ? C13 H13A 0.98 . ? C13 H13B 0.98 . ? C13 H13C 0.98 . ? C14 H14A 0.98 . ? C14 H14B 0.98 . ? C14 H14C 0.98 . ? C15 C17 1.520(9) . ? C15 C16 1.529(9) . ? C15 H15 1 . ? C16 H16A 0.98 . ? C16 H16B 0.98 . ? C16 H16C 0.98 . ? C17 H17A 0.98 . ? C17 H17B 0.98 . ? C17 H17C 0.98 . ? C18 C20 1.525(8) . ? C18 C19 1.538(7) . ? C18 H18 1 . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? C20 H20A 0.98 . ? C20 H20B 0.98 . ? C20 H20C 0.98 . ? C21 C22 1.524(8) . ? C21 C23 1.526(8) . ? C21 H21 1 . ? C22 H22A 0.98 . ? C22 H22B 0.98 . ? C22 H22C 0.98 . ? C23 H23A 0.98 . ? C23 H23B 0.98 . ? C23 H23C 0.98 . ? C24 C26 1.517(8) . ? C24 C25 1.522(8) . ? C24 H24 1 . ? C25 H25A 0.98 . ? C25 H25B 0.98 . ? C25 H25C 0.98 . ? C26 H26A 0.98 . ? C26 H26B 0.98 . ? C26 H26C 0.98 . ? 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 Mn1 C2 109.4(3) 6_556 . ? C2 Mn1 C3 39.4(2) 6_556 6_556 ? C2 Mn1 C3 132.7(2) . 6_556 ? C2 Mn1 C3 132.7(2) 6_556 . ? C2 Mn1 C3 39.4(2) . . ? C3 Mn1 C3 170.6(3) 6_556 . ? C2 Mn1 C1 39.86(19) 6_556 6_556 ? C2 Mn1 C1 113.3(2) . 6_556 ? C3 Mn1 C1 67.7(2) 6_556 6_556 ? C3 Mn1 C1 109.1(2) . 6_556 ? C2 Mn1 C1 113.3(2) 6_556 . ? C2 Mn1 C1 39.86(19) . . ? C3 Mn1 C1 109.1(2) 6_556 . ? C3 Mn1 C1 67.7(2) . . ? C1 Mn1 C1 142.5(3) 6_556 . ? C2 Mn1 C4 171.9(2) 6_556 . ? C2 Mn1 C4 64.3(2) . . ? C3 Mn1 C4 148.6(2) 6_556 . ? C3 Mn1 C4 39.25(19) . . ? C1 Mn1 C4 136.32(18) 6_556 . ? C1 Mn1 C4 65.57(19) . . ? C2 Mn1 C4 64.33(19) 6_556 6_556 ? C2 Mn1 C4 171.9(2) . 6_556 ? C3 Mn1 C4 39.25(19) 6_556 6_556 ? C3 Mn1 C4 148.6(2) . 6_556 ? C1 Mn1 C4 65.57(19) 6_556 6_556 ? C1 Mn1 C4 136.32(18) . 6_556 ? C4 Mn1 C4 122.4(3) . 6_556 ? C2 Mn1 C5 146.2(2) 6_556 . ? C2 Mn1 C5 63.7(2) . . ? C3 Mn1 C5 118.9(2) 6_556 . ? C3 Mn1 C5 64.61(19) . . ? C1 Mn1 C5 173.23(19) 6_556 . ? C1 Mn1 C5 39.0(2) . . ? C4 Mn1 C5 37.14(18) . . ? C4 Mn1 C5 118.28(19) 6_556 . ? C2 Mn1 C5 63.7(2) 6_556 6_556 ? C2 Mn1 C5 146.2(2) . 6_556 ? C3 Mn1 C5 64.61(19) 6_556 6_556 ? C3 Mn1 C5 118.9(2) . 6_556 ? C1 Mn1 C5 39.0(2) 6_556 6_556 ? C1 Mn1 C5 173.23(19) . 6_556 ? C4 Mn1 C5 118.28(19) . 6_556 ? C4 Mn1 C5 37.14(18) 6_556 6_556 ? C5 Mn1 C5 140.8(3) . 6_556 ? C2 Mn1 Mn2 125.31(15) 6_556 . ? C2 Mn1 Mn2 125.31(15) . . ? C3 Mn1 Mn2 94.72(15) 6_556 . ? C3 Mn1 Mn2 94.72(15) . . ? C1 Mn1 Mn2 108.74(15) 6_556 . ? C1 Mn1 Mn2 108.74(15) . . ? C4 Mn1 Mn2 61.20(13) . . ? C4 Mn1 Mn2 61.20(13) 6_556 . ? C5 Mn1 Mn2 70.39(14) . . ? C5 Mn1 Mn2 70.39(14) 6_556 . ? C8 Mn2 C8 174.9(3) 6_556 . ? C8 Mn2 C7 143.44(18) 6_556 . ? C8 Mn2 C7 37.90(18) . . ? C8 Mn2 C7 37.90(18) 6_556 6_556 ? C8 Mn2 C7 143.44(18) . 6_556 ? C7 Mn2 C7 161.4(3) . 6_556 ? C8 Mn2 C4 36.59(18) 6_556 6_556 ? C8 Mn2 C4 138.38(19) . 6_556 ? C7 Mn2 C4 138.79(18) . 6_556 ? C7 Mn2 C4 56.68(18) 6_556 6_556 ? C8 Mn2 C4 138.38(19) 6_556 . ? C8 Mn2 C4 36.59(18) . . ? C7 Mn2 C4 56.68(18) . . ? C7 Mn2 C4 138.79(18) 6_556 . ? C4 Mn2 C4 102.2(2) 6_556 . ? C8 Mn2 Mn1 87.47(14) 6_556 . ? C8 Mn2 Mn1 87.47(14) . . ? C7 Mn2 Mn1 99.30(14) . . ? C7 Mn2 Mn1 99.30(14) 6_556 . ? C4 Mn2 Mn1 51.08(12) 6_556 . ? C4 Mn2 Mn1 51.08(12) . . ? C1 Si1 C12 110.3(2) . . ? C1 Si1 C9 105.8(3) . . ? C12 Si1 C9 107.4(3) . . ? C1 Si1 C15 109.4(2) . . ? C12 Si1 C15 114.9(3) . . ? C9 Si1 C15 108.7(3) . . ? C8 Si2 C21 107.2(3) . . ? C8 Si2 C18 110.9(2) . . ? C21 Si2 C18 108.5(2) . . ? C8 Si2 C24 108.0(2) . . ? C21 Si2 C24 107.8(3) . . ? C18 Si2 C24 114.1(2) . . ? C2 C1 C5 103.0(4) . . ? C2 C1 Si1 125.2(4) . . ? C5 C1 Si1 128.9(4) . . ? C2 C1 Mn1 67.4(3) . . ? C5 C1 Mn1 73.1(3) . . ? Si1 C1 Mn1 137.2(3) . . ? C3 C2 C1 112.1(5) . . ? C3 C2 Mn1 70.7(3) . . ? C1 C2 Mn1 72.7(3) . . ? C3 C2 H2 124 . . ? C1 C2 H2 124 . . ? Mn1 C2 H2 124.1 . . ? C2 C3 C4 106.1(4) . . ? C2 C3 Mn1 69.9(3) . . ? C4 C3 Mn1 74.1(3) . . ? C2 C3 H3 126.9 . . ? C4 C3 H3 126.9 . . ? Mn1 C3 H3 121 . . ? C5 C4 C3 108.3(5) . . ? C5 C4 C8 110.4(4) . . ? C3 C4 C8 141.3(5) . . ? C5 C4 Mn1 72.6(3) . . ? C3 C4 Mn1 66.7(3) . . ? C8 C4 Mn1 127.3(3) . . ? C5 C4 Mn2 88.2(3) . . ? C3 C4 Mn2 123.2(3) . . ? C8 C4 Mn2 60.0(3) . . ? Mn1 C4 Mn2 67.72(13) . . ? C4 C5 C6 108.2(5) . . ? C4 C5 C1 110.3(5) . . ? C6 C5 C1 141.5(5) . . ? C4 C5 Mn1 70.2(3) . . ? C6 C5 Mn1 125.5(4) . . ? C1 C5 Mn1 67.9(3) . . ? C7 C6 C5 106.5(4) . . ? C7 C6 H6 126.7 . . ? C5 C6 H6 126.7 . . ? C6 C7 C8 113.4(5) . . ? C6 C7 Mn2 89.9(3) . . ? C8 C7 Mn2 65.1(3) . . ? C6 C7 H7 123.3 . . ? C8 C7 H7 123.3 . . ? Mn2 C7 H7 112.6 . . ? C7 C8 C4 101.4(4) . . ? C7 C8 Si2 122.4(4) . . ? C4 C8 Si2 127.3(4) . . ? C7 C8 Mn2 77.0(3) . . ? C4 C8 Mn2 83.4(3) . . ? Si2 C8 Mn2 130.8(3) . . ? C10 C9 C11 109.1(6) . . ? C10 C9 Si1 113.4(5) . . ? C11 C9 Si1 113.6(4) . . ? C10 C9 H9 106.8 . . ? C11 C9 H9 106.8 . . ? Si1 C9 H9 106.8 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C14 C12 C13 110.6(5) . . ? C14 C12 Si1 115.6(4) . . ? C13 C12 Si1 113.6(4) . . ? C14 C12 H12 105.3 . . ? C13 C12 H12 105.3 . . ? Si1 C12 H12 105.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C17 C15 C16 109.7(5) . . ? C17 C15 Si1 113.9(4) . . ? C16 C15 Si1 114.2(4) . . ? C17 C15 H15 106.1 . . ? C16 C15 H15 106.1 . . ? Si1 C15 H15 106.1 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C20 C18 C19 110.0(5) . . ? C20 C18 Si2 114.4(4) . . ? C19 C18 Si2 113.2(4) . . ? C20 C18 H18 106.2 . . ? C19 C18 H18 106.2 . . ? Si2 C18 H18 106.2 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C23 109.3(5) . . ? C22 C21 Si2 112.8(4) . . ? C23 C21 Si2 112.1(4) . . ? C22 C21 H21 107.5 . . ? C23 C21 H21 107.5 . . ? Si2 C21 H21 107.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C25 110.3(5) . . ? C26 C24 Si2 116.2(4) . . ? C25 C24 Si2 112.9(4) . . ? C26 C24 H24 105.5 . . ? C25 C24 H24 105.5 . . ? Si2 C24 H24 105.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? #===END