# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_address 'Peter Roesky' ; Universitaet Karlsruhe Engessterst 15 76128 karlsruhe Bundesrepublik Deutschland ; 'Christian Eidamshaus' ; Universitaet Karlsruhe Engessterst 15 76128 karlsruhe Bundesrepublik Deutschland ; 'Ralf Koppe' ; Freie Universitaet Berlin Fabeckstr. 34-36 14195 Berlin Bundesrepublik Deutschland ; 'Michal Wiecko' '' _publ_contact_author_name 'Peter Roesky' _publ_contact_author_email ROESKY@CHEMIE.UNI-KARLSRUHE.DE _publ_section_title ; An Unusual Barium Olefin Complex ; _publ_contact_author ; Prof. Dr. Peter Roesky Freie Universitaet Berlin Fabeckstr. 34-36 14195 Berlin Bundesrepublik Deutschland ; _publ_contact_author_fax +49/(0)3083852440 _publ_contact_author_phone +49/(0)3083854004 _publ_contact_letter ; ; _publ_requested_coeditor_name ? # Attachment 'deposit.cif' data_e:\strukturen_fertig\mw49-baolefin-1\mw49 _database_code_depnum_ccdc_archive 'CCDC 687866' _audit_creation_date 07-12-12 _audit_creation_method 'STOE X-RED' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H44 Ba' _chemical_formula_sum 'C30 H44 Ba' _chemical_formula_weight 541.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.4363(11) _cell_length_b 31.183(5) _cell_length_c 11.5308(17) _cell_angle_alpha 90.00 _cell_angle_beta 116.408(10) _cell_angle_gamma 90.00 _cell_volume 2716.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 12667 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 27.19 _exptl_crystal_description rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.348 _exptl_crystal_size_mid 0.232 _exptl_crystal_size_min 0.125 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 1.476 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7175 _exptl_absorpt_correction_T_max 0.8467 _exptl_absorpt_process_details 'STOE X-RED & X-SHAPE' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'STOE IPDS 2T' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13330 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.0308 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 25.03 _reflns_number_total 4777 _reflns_number_gt 3814 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA, PLATON (A.L.Spek, 2005)' _computing_data_reduction 'STOE X-RED, PLATON (A.L.Spek, 2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Diamond 2.1e' _computing_publication_material 'X-STEP32, Microsoft Word' _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^)+(0.0469P)^2^+0.9779P] 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 4777 _refine_ls_number_parameters 294 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0450 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0840 _refine_ls_wR_factor_gt 0.0798 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _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 Ba1 Ba -0.10760(3) -0.142249(6) 0.61891(2) 0.05847(10) Uani 1 1 d . . . C1 C -0.1984(5) -0.12843(10) 0.3185(3) 0.0472(8) Uani 1 1 d . . . C2 C -0.3593(5) -0.13920(11) 0.3092(3) 0.0515(8) Uani 1 1 d . . . C3 C -0.4728(5) -0.10132(12) 0.2756(3) 0.0545(9) Uani 1 1 d . . . C4 C -0.3854(5) -0.06771(11) 0.2609(4) 0.0544(8) Uani 1 1 d . . . C5 C -0.2006(4) -0.08134(10) 0.2872(3) 0.0439(7) Uani 1 1 d . . . C6 C -0.0539(5) -0.05450(11) 0.3937(3) 0.0517(8) Uani 1 1 d . . . H6A H 0.0559 -0.0588 0.3841 0.062 Uiso 1 1 calc R . . H6B H -0.0870 -0.0239 0.3743 0.062 Uiso 1 1 calc R . . C7 C -0.0083(4) -0.06171(9) 0.5350(3) 0.0441(7) Uani 1 1 d . . . C8 C 0.1535(5) -0.07666(11) 0.6297(4) 0.0566(9) Uani 1 1 d . . . C9 C 0.1571(7) -0.07365(13) 0.7497(4) 0.0753(13) Uani 1 1 d . . . C10 C -0.0027(8) -0.05608(13) 0.7344(4) 0.0758(14) Uani 1 1 d . . . C11 C -0.1090(5) -0.04823(11) 0.6004(4) 0.0556(9) Uani 1 1 d . . . C12 C -0.0445(6) -0.15677(13) 0.3460(5) 0.0767(13) Uani 1 1 d . . . H12A H -0.0723 -0.1860 0.3624 0.115 Uiso 1 1 calc R . . H12B H 0.0586 -0.1461 0.4224 0.115 Uiso 1 1 calc R . . H12C H -0.0182 -0.1569 0.2713 0.115 Uiso 1 1 calc R . . C13 C -0.4203(7) -0.18331(14) 0.3230(4) 0.0828(14) Uani 1 1 d . . . H13A H -0.3218 -0.2035 0.3474 0.124 Uiso 1 1 calc R . . H13B H -0.5175 -0.1922 0.2404 0.124 Uiso 1 1 calc R . . H13C H -0.4616 -0.1830 0.3902 0.124 Uiso 1 1 calc R . . C14 C -0.6620(6) -0.10200(19) 0.2565(5) 0.0888(15) Uani 1 1 d . . . H14A H -0.7082 -0.0726 0.2441 0.133 Uiso 1 1 calc R . . H14B H -0.6663 -0.1145 0.3330 0.133 Uiso 1 1 calc R . . H14C H -0.7343 -0.1193 0.1801 0.133 Uiso 1 1 calc R . . C15 C -0.4552(6) -0.02430(13) 0.2111(4) 0.0774(13) Uani 1 1 d . . . H15A H -0.4808 -0.0223 0.1196 0.116 Uiso 1 1 calc R . . H15B H -0.3667 -0.0027 0.2608 0.116 Uiso 1 1 calc R . . H15C H -0.5639 -0.0193 0.2199 0.116 Uiso 1 1 calc R . . C16 C -0.1816(6) -0.07609(14) 0.1606(4) 0.0643(10) Uani 1 1 d . . . H16A H -0.2765 -0.0919 0.0907 0.096 Uiso 1 1 calc R . . H16B H -0.0666 -0.0874 0.1732 0.096 Uiso 1 1 calc R . . H16C H -0.1895 -0.0456 0.1377 0.096 Uiso 1 1 calc R . . C17 C 0.3103(6) -0.08980(13) 0.6047(5) 0.0815(14) Uani 1 1 d . . . H17A H 0.4199 -0.0784 0.6736 0.122 Uiso 1 1 calc R . . H17B H 0.2940 -0.0783 0.5211 0.122 Uiso 1 1 calc R . . H17C H 0.3173 -0.1212 0.6035 0.122 Uiso 1 1 calc R . . C18 C 0.3194(9) -0.08275(19) 0.8793(5) 0.134(3) Uani 1 1 d . . . H18A H 0.3669 -0.1112 0.8763 0.201 Uiso 1 1 calc R . . H18B H 0.2843 -0.0819 0.9497 0.201 Uiso 1 1 calc R . . H18C H 0.4103 -0.0610 0.8945 0.201 Uiso 1 1 calc R . . C19 C -0.0513(11) -0.04302(18) 0.8422(6) 0.124(3) Uani 1 1 d . . . H19A H 0.0351 -0.0551 0.9246 0.187 Uiso 1 1 calc R . . H19B H -0.1696 -0.0539 0.8225 0.187 Uiso 1 1 calc R . . H19C H -0.0506 -0.0117 0.8487 0.187 Uiso 1 1 calc R . . C20 C -0.2840(6) -0.02658(14) 0.5476(5) 0.0760(13) Uani 1 1 d . . . H20A H -0.3780 -0.0482 0.5193 0.114 Uiso 1 1 calc R . . H20B H -0.2985 -0.0087 0.4737 0.114 Uiso 1 1 calc R . . H20C H -0.2908 -0.0086 0.6149 0.114 Uiso 1 1 calc R . . C21 C -0.1252(8) -0.18388(12) 0.8382(4) 0.0747(14) Uani 1 1 d . . . C22 C 0.0335(6) -0.19865(13) 0.8441(4) 0.0675(11) Uani 1 1 d . . . C23 C -0.0050(5) -0.22763(11) 0.7453(4) 0.0598(10) Uani 1 1 d . . . C24 C -0.1885(5) -0.23170(10) 0.6751(3) 0.0482(8) Uani 1 1 d . . . C25 C -0.2644(5) -0.20423(11) 0.7327(5) 0.0640(11) Uani 1 1 d . . . C26 C -0.1446(13) -0.15134(15) 0.9280(7) 0.145(3) Uani 1 1 d . . . H26A H -0.2611 -0.1377 0.8847 0.217 Uiso 1 1 calc R . . H26B H -0.0521 -0.1295 0.9506 0.217 Uiso 1 1 calc R . . H26C H -0.1333 -0.1657 1.0069 0.217 Uiso 1 1 calc R . . C27 C 0.2170(9) -0.1880(2) 0.9473(6) 0.151(3) Uani 1 1 d . . . H27A H 0.2761 -0.2144 0.9919 0.227 Uiso 1 1 calc R . . H27B H 0.2084 -0.1681 1.0099 0.227 Uiso 1 1 calc R . . H27C H 0.2856 -0.1748 0.9070 0.227 Uiso 1 1 calc R . . C28 C 0.1294(8) -0.25213(16) 0.7167(8) 0.120(3) Uani 1 1 d . . . H28A H 0.2314 -0.2337 0.7339 0.180 Uiso 1 1 calc R . . H28B H 0.0748 -0.2609 0.6256 0.180 Uiso 1 1 calc R . . H28C H 0.1685 -0.2776 0.7721 0.180 Uiso 1 1 calc R . . C29 C -0.2860(8) -0.26298(13) 0.5673(4) 0.0856(14) Uani 1 1 d . . . H29A H -0.2211 -0.2668 0.5155 0.128 Uiso 1 1 calc R . . H29B H -0.4047 -0.2519 0.5121 0.128 Uiso 1 1 calc R . . H29C H -0.2956 -0.2906 0.6040 0.128 Uiso 1 1 calc R . . C30 C -0.4600(7) -0.19959(16) 0.6918(9) 0.132(3) Uani 1 1 d . . . H30A H -0.5064 -0.2265 0.7083 0.198 Uiso 1 1 calc R . . H30B H -0.5211 -0.1929 0.5992 0.198 Uiso 1 1 calc R . . H30C H -0.4796 -0.1764 0.7413 0.198 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 Ba1 0.07950(18) 0.03953(13) 0.04225(13) 0.00050(9) 0.01433(10) -0.02119(10) C1 0.050(2) 0.0414(16) 0.0437(18) -0.0122(14) 0.0152(15) -0.0034(14) C2 0.060(2) 0.0477(18) 0.0396(17) -0.0083(14) 0.0161(16) -0.0193(17) C3 0.045(2) 0.069(2) 0.052(2) -0.0150(17) 0.0244(18) -0.0093(18) C4 0.053(2) 0.0508(19) 0.061(2) -0.0053(16) 0.0269(18) 0.0046(17) C5 0.0462(19) 0.0419(17) 0.0430(17) -0.0071(13) 0.0193(15) -0.0072(14) C6 0.054(2) 0.0503(19) 0.0480(19) -0.0051(15) 0.0198(17) -0.0144(16) C7 0.052(2) 0.0318(15) 0.0426(17) -0.0051(12) 0.0153(15) -0.0123(13) C8 0.050(2) 0.0375(17) 0.063(2) -0.0003(16) 0.0069(17) -0.0106(15) C9 0.098(3) 0.052(2) 0.046(2) 0.0033(17) 0.005(2) -0.031(2) C10 0.132(4) 0.052(2) 0.057(2) -0.0223(18) 0.054(3) -0.043(3) C11 0.061(2) 0.0353(17) 0.072(3) -0.0088(16) 0.032(2) -0.0129(16) C12 0.069(3) 0.054(2) 0.083(3) -0.022(2) 0.011(2) 0.007(2) C13 0.096(3) 0.068(3) 0.063(3) -0.008(2) 0.016(2) -0.045(3) C14 0.056(3) 0.132(4) 0.084(3) -0.031(3) 0.037(2) -0.018(3) C15 0.072(3) 0.058(2) 0.070(3) -0.005(2) 0.003(2) 0.011(2) C16 0.069(3) 0.081(3) 0.050(2) -0.0090(19) 0.0321(19) -0.017(2) C17 0.057(3) 0.056(2) 0.104(4) -0.005(2) 0.011(2) 0.004(2) C18 0.151(6) 0.095(4) 0.070(3) 0.023(3) -0.029(3) -0.059(4) C19 0.230(8) 0.086(4) 0.091(4) -0.041(3) 0.103(5) -0.071(4) C20 0.084(3) 0.064(3) 0.096(3) -0.022(2) 0.054(3) -0.012(2) C21 0.141(4) 0.0421(19) 0.073(3) -0.0063(18) 0.076(3) -0.015(2) C22 0.078(3) 0.056(2) 0.057(2) 0.0137(18) 0.020(2) -0.014(2) C23 0.057(2) 0.0397(18) 0.088(3) 0.0140(18) 0.038(2) 0.0041(16) C24 0.057(2) 0.0333(15) 0.058(2) 0.0020(14) 0.0288(18) -0.0035(14) C25 0.064(3) 0.0381(18) 0.111(3) 0.012(2) 0.058(3) 0.0059(17) C26 0.317(11) 0.052(3) 0.162(6) -0.019(3) 0.193(7) -0.027(4) C27 0.151(6) 0.103(5) 0.104(5) 0.045(4) -0.029(4) -0.058(4) C28 0.093(4) 0.068(3) 0.245(8) 0.026(4) 0.117(5) 0.015(3) C29 0.129(4) 0.046(2) 0.070(3) -0.0044(19) 0.034(3) -0.025(2) C30 0.088(4) 0.063(3) 0.277(9) 0.046(4) 0.110(5) 0.027(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 C21 2.904(4) . ? Ba1 C22 2.916(4) . ? Ba1 C11 2.939(3) . ? Ba1 C7 2.944(3) . ? Ba1 C10 2.954(4) . ? Ba1 C25 2.958(3) . ? Ba1 C8 2.968(3) . ? Ba1 C23 2.973(3) . ? Ba1 C9 2.973(4) . ? Ba1 C24 3.010(3) . ? Ba1 C1 3.226(3) . ? Ba1 C2 3.245(3) . ? C1 C2 1.355(5) . ? C1 C12 1.484(5) . ? C1 C5 1.510(4) . ? C2 C3 1.460(5) . ? C2 C13 1.502(5) . ? C3 C4 1.336(5) . ? C3 C14 1.511(5) . ? C4 C15 1.486(5) . ? C4 C5 1.510(5) . ? C5 C6 1.545(4) . ? C5 C16 1.547(5) . ? C6 C7 1.515(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.395(5) . ? C7 C11 1.428(5) . ? C8 C9 1.374(6) . ? C8 C17 1.529(6) . ? C9 C10 1.392(7) . ? C9 C18 1.539(6) . ? C10 C11 1.420(6) . ? C10 C19 1.528(6) . ? C11 C20 1.485(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.388(7) . ? C21 C25 1.411(7) . ? C21 C26 1.510(6) . ? C22 C23 1.375(6) . ? C22 C27 1.512(7) . ? C23 C24 1.398(5) . ? C23 C28 1.520(6) . ? C24 C25 1.401(5) . ? C24 C29 1.505(5) . ? C25 C30 1.508(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? 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 C21 Ba1 C22 27.60(13) . . ? C21 Ba1 C11 120.59(10) . . ? C22 Ba1 C11 130.77(12) . . ? C21 Ba1 C7 143.11(10) . . ? C22 Ba1 C7 138.09(11) . . ? C11 Ba1 C7 28.09(9) . . ? C21 Ba1 C10 97.77(11) . . ? C22 Ba1 C10 103.03(13) . . ? C11 Ba1 C10 27.89(12) . . ? C7 Ba1 C10 45.60(10) . . ? C21 Ba1 C25 27.83(13) . . ? C22 Ba1 C25 45.32(12) . . ? C11 Ba1 C25 134.09(10) . . ? C7 Ba1 C25 162.17(10) . . ? C10 Ba1 C25 119.85(11) . . ? C21 Ba1 C8 126.59(13) . . ? C22 Ba1 C8 112.15(11) . . ? C11 Ba1 C8 45.13(10) . . ? C7 Ba1 C8 27.30(9) . . ? C10 Ba1 C8 44.47(12) . . ? C25 Ba1 C8 154.39(12) . . ? C21 Ba1 C23 44.72(11) . . ? C22 Ba1 C23 26.98(12) . . ? C11 Ba1 C23 156.88(12) . . ? C7 Ba1 C23 149.50(10) . . ? C10 Ba1 C23 129.05(13) . . ? C25 Ba1 C23 44.58(10) . . ? C8 Ba1 C23 123.21(10) . . ? C21 Ba1 C9 101.41(12) . . ? C22 Ba1 C9 93.75(11) . . ? C11 Ba1 C9 45.34(12) . . ? C7 Ba1 C9 45.06(10) . . ? C10 Ba1 C9 27.17(14) . . ? C25 Ba1 C9 128.92(13) . . ? C8 Ba1 C9 26.73(12) . . ? C23 Ba1 C9 113.98(12) . . ? C21 Ba1 C24 45.08(10) . . ? C22 Ba1 C24 44.85(11) . . ? C11 Ba1 C24 161.08(10) . . ? C7 Ba1 C24 170.50(9) . . ? C10 Ba1 C24 142.84(10) . . ? C25 Ba1 C24 27.13(9) . . ? C8 Ba1 C24 149.86(10) . . ? C23 Ba1 C24 27.01(10) . . ? C9 Ba1 C24 138.46(11) . . ? C21 Ba1 C1 156.15(11) . . ? C22 Ba1 C1 147.62(11) . . ? C11 Ba1 C1 78.32(9) . . ? C7 Ba1 C1 59.97(8) . . ? C10 Ba1 C1 104.06(10) . . ? C25 Ba1 C1 128.60(11) . . ? C8 Ba1 C1 76.72(10) . . ? C23 Ba1 C1 121.61(10) . . ? C9 Ba1 C1 102.39(10) . . ? C24 Ba1 C1 112.75(9) . . ? C21 Ba1 C2 135.19(12) . . ? C22 Ba1 C2 143.70(10) . . ? C11 Ba1 C2 84.92(10) . . ? C7 Ba1 C2 75.86(8) . . ? C10 Ba1 C2 112.81(11) . . ? C25 Ba1 C2 107.73(11) . . ? C8 Ba1 C2 97.82(9) . . ? C23 Ba1 C2 118.11(10) . . ? C9 Ba1 C2 120.89(9) . . ? C24 Ba1 C2 99.45(9) . . ? C1 Ba1 C2 24.17(9) . . ? C2 C1 C12 128.3(3) . . ? C2 C1 C5 108.4(3) . . ? C12 C1 C5 123.1(3) . . ? C2 C1 Ba1 78.7(2) . . ? C12 C1 Ba1 85.6(2) . . ? C5 C1 Ba1 110.99(19) . . ? C1 C2 C3 109.7(3) . . ? C1 C2 C13 126.7(4) . . ? C3 C2 C13 123.6(4) . . ? C1 C2 Ba1 77.1(2) . . ? C3 C2 Ba1 110.3(2) . . ? C13 C2 Ba1 86.8(2) . . ? C4 C3 C2 109.5(3) . . ? C4 C3 C14 126.9(4) . . ? C2 C3 C14 123.6(4) . . ? C3 C4 C15 128.2(4) . . ? C3 C4 C5 109.4(3) . . ? C15 C4 C5 122.0(3) . . ? C4 C5 C1 102.9(3) . . ? C4 C5 C6 113.4(3) . . ? C1 C5 C6 114.6(3) . . ? C4 C5 C16 108.2(3) . . ? C1 C5 C16 109.5(3) . . ? C6 C5 C16 108.0(3) . . ? C7 C6 C5 120.3(3) . . ? C7 C6 H6A 107.2 . . ? C5 C6 H6A 107.2 . . ? C7 C6 H6B 107.2 . . ? C5 C6 H6B 107.2 . . ? H6A C6 H6B 106.9 . . ? C8 C7 C11 106.8(3) . . ? C8 C7 C6 125.7(3) . . ? C11 C7 C6 126.8(3) . . ? C8 C7 Ba1 77.30(19) . . ? C11 C7 Ba1 75.77(18) . . ? C6 C7 Ba1 120.45(19) . . ? C9 C8 C7 109.9(4) . . ? C9 C8 C17 125.0(4) . . ? C7 C8 C17 124.7(4) . . ? C9 C8 Ba1 76.9(2) . . ? C7 C8 Ba1 75.39(19) . . ? C17 C8 Ba1 119.7(2) . . ? C8 C9 C10 108.2(4) . . ? C8 C9 C18 125.3(5) . . ? C10 C9 C18 126.1(5) . . ? C8 C9 Ba1 76.4(2) . . ? C10 C9 Ba1 75.6(2) . . ? C18 C9 Ba1 120.2(3) . . ? C9 C10 C11 108.2(3) . . ? C9 C10 C19 126.7(5) . . ? C11 C10 C19 124.8(5) . . ? C9 C10 Ba1 77.2(2) . . ? C11 C10 Ba1 75.47(19) . . ? C19 C10 Ba1 118.3(3) . . ? C10 C11 C7 106.7(4) . . ? C10 C11 C20 123.8(4) . . ? C7 C11 C20 129.3(4) . . ? C10 C11 Ba1 76.6(2) . . ? C7 C11 Ba1 76.14(18) . . ? C20 C11 Ba1 117.0(2) . . ? C1 C12 H12A 109.5 . . ? C1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C2 C13 H13A 109.5 . . ? C2 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C2 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C3 C14 H14A 109.5 . . ? C3 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C3 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C4 C15 H15A 109.5 . . ? C4 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C4 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C5 C16 H16A 109.5 . . ? C5 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C5 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C8 C17 H17A 109.5 . . ? C8 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C8 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C9 C18 H18A 109.5 . . ? C9 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C9 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C10 C19 H19A 109.5 . . ? C10 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C10 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C11 C20 H20A 109.5 . . ? C11 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C11 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C25 107.9(3) . . ? C22 C21 C26 125.8(6) . . ? C25 C21 C26 126.2(6) . . ? C22 C21 Ba1 76.7(2) . . ? C25 C21 Ba1 78.2(2) . . ? C26 C21 Ba1 111.1(3) . . ? C23 C22 C21 108.1(4) . . ? C23 C22 C27 125.3(5) . . ? C21 C22 C27 126.4(5) . . ? C23 C22 Ba1 78.8(2) . . ? C21 C22 Ba1 75.7(2) . . ? C27 C22 Ba1 116.0(3) . . ? C22 C23 C24 109.4(4) . . ? C22 C23 C28 125.9(5) . . ? C24 C23 C28 124.7(4) . . ? C22 C23 Ba1 74.2(2) . . ? C24 C23 Ba1 77.96(19) . . ? C28 C23 Ba1 115.2(3) . . ? C23 C24 C25 107.0(3) . . ? C23 C24 C29 126.5(4) . . ? C25 C24 C29 126.2(4) . . ? C23 C24 Ba1 75.03(18) . . ? C25 C24 Ba1 74.37(18) . . ? C29 C24 Ba1 121.0(2) . . ? C24 C25 C21 107.6(3) . . ? C24 C25 C30 125.3(5) . . ? C21 C25 C30 127.0(5) . . ? C24 C25 Ba1 78.49(19) . . ? C21 C25 Ba1 74.0(2) . . ? C30 C25 Ba1 116.2(3) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.532 _refine_diff_density_min -0.577 _refine_diff_density_rms 0.062 _publ_section_abstract ; ; _publ_section_experimental ; ; _publ_section_comment ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; #END===========================================================================