# 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_contact_author_name 'Peter Roesky' _publ_contact_author_address ; Fachbereich Biologie, Chemie, Pharmazie Freie Universitat Berlin Institut fur Chemie und Biochemie Fabeckstrasse, 34-36 Berlin D-14195 GERMANY ; _publ_contact_author_email ROESKY@CHEMIE.FU-BERLIN.DE _publ_section_title ; Gallium(I)-Alkaline Earth Metal Donor-Acceptor bonds ; loop_ _publ_author_name 'Peter Roesky' R.Ahlrichs 'Sergei Konchenko' 'Paola Nava' 'Michal Wiecko' # Attachment 'deposit.CIF' data_1 _database_code_depnum_ccdc_archive 'CCDC 619734' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H45 Ca Ga' _chemical_formula_weight 515.46 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' Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8754(18) _cell_length_b 10.6943(16) _cell_length_c 15.134(3) _cell_angle_alpha 76.100(12) _cell_angle_beta 74.713(13) _cell_angle_gamma 70.802(12) _cell_volume 1435.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.446 _exptl_crystal_size_mid 0.392 _exptl_crystal_size_min 0.343 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.193 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 552 _exptl_absorpt_coefficient_mu 1.152 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7794 _exptl_absorpt_correction_T_max 0.9297 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 9438 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4965 _reflns_number_gt 4052 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0923P)^2^+18.3645P] 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 4965 _refine_ls_number_parameters 304 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1048 _refine_ls_R_factor_gt 0.0907 _refine_ls_wR_factor_ref 0.2924 _refine_ls_wR_factor_gt 0.2873 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.001 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 C1 C 0.3182(10) 0.8916(9) 0.7140(7) 0.039(2) Uani 1 1 d . . . C2 C 0.2715(9) 1.0167(9) 0.6570(6) 0.037(2) Uani 1 1 d . . . C3 C 0.1921(10) 1.1141(10) 0.7160(7) 0.043(2) Uani 1 1 d . . . C4 C 0.1891(10) 1.0452(10) 0.8092(7) 0.042(2) Uani 1 1 d . . . C5 C 0.2686(11) 0.9102(10) 0.8068(7) 0.041(2) Uani 1 1 d . . . C6 C 0.3978(12) 0.7609(10) 0.6778(8) 0.052(3) Uani 1 1 d . . . H6A H 0.4249 0.6907 0.7284 0.078 Uiso 1 1 calc R . . H6B H 0.4843 0.7706 0.6327 0.078 Uiso 1 1 calc R . . H6C H 0.3348 0.7384 0.6492 0.078 Uiso 1 1 calc R . . C7 C 0.2889(14) 1.0424(12) 0.5536(7) 0.059(3) Uani 1 1 d . . . H7A H 0.3590 0.9663 0.5288 0.088 Uiso 1 1 calc R . . H7B H 0.3226 1.1207 0.5278 0.088 Uiso 1 1 calc R . . H7C H 0.1964 1.0566 0.5378 0.088 Uiso 1 1 calc R . . C8 C 0.1063(13) 1.2550(11) 0.6852(10) 0.064(3) Uani 1 1 d . . . H8A H 0.0259 1.2537 0.6613 0.096 Uiso 1 1 calc R . . H8B H 0.1685 1.2997 0.6374 0.096 Uiso 1 1 calc R . . H8C H 0.0693 1.3021 0.7371 0.096 Uiso 1 1 calc R . . C9 C 0.1097(13) 1.1103(14) 0.8939(8) 0.065(3) Uani 1 1 d . . . H9A H 0.0246 1.0799 0.9228 0.097 Uiso 1 1 calc R . . H9B H 0.0805 1.2061 0.8756 0.097 Uiso 1 1 calc R . . H9C H 0.1736 1.0863 0.9371 0.097 Uiso 1 1 calc R . . C10 C 0.2869(15) 0.8014(13) 0.8929(8) 0.067(4) Uani 1 1 d . . . H10A H 0.1924 0.7937 0.9273 0.100 Uiso 1 1 calc R . . H10B H 0.3348 0.8250 0.9313 0.100 Uiso 1 1 calc R . . H10C H 0.3450 0.7170 0.8740 0.100 Uiso 1 1 calc R . . C11 C 0.6614(10) 1.1159(9) 0.7929(7) 0.036(2) Uani 1 1 d . . . C12 C 0.5225(10) 1.1951(9) 0.8326(7) 0.037(2) Uani 1 1 d . . . C13 C 0.4577(11) 1.2819(9) 0.7604(8) 0.046(2) Uani 1 1 d . . . C14 C 0.5545(14) 1.2552(10) 0.6759(7) 0.051(3) Uani 1 1 d . . . C15 C 0.6809(11) 1.1515(10) 0.6966(7) 0.042(2) Uani 1 1 d . . . C16 C 0.7732(13) 1.0228(11) 0.8471(9) 0.059(3) Uani 1 1 d . . . H16A H 0.8515 0.9699 0.8067 0.089 Uiso 1 1 calc R . . H16B H 0.7283 0.9645 0.8962 0.089 Uiso 1 1 calc R . . H16C H 0.8113 1.0743 0.8733 0.089 Uiso 1 1 calc R . . C17 C 0.4636(15) 1.1959(13) 0.9356(8) 0.065(3) Uani 1 1 d . . . H17A H 0.4601 1.2798 0.9500 0.098 Uiso 1 1 calc R . . H17B H 0.5265 1.1234 0.9703 0.098 Uiso 1 1 calc R . . H17C H 0.3668 1.1852 0.9519 0.098 Uiso 1 1 calc R . . C18 C 0.3199(14) 1.3950(11) 0.7747(12) 0.080(4) Uani 1 1 d . . . H18A H 0.2445 1.3615 0.8184 0.119 Uiso 1 1 calc R . . H18B H 0.2891 1.4335 0.7165 0.119 Uiso 1 1 calc R . . H18C H 0.3378 1.4625 0.7983 0.119 Uiso 1 1 calc R . . C19 C 0.535(2) 1.3334(15) 0.5798(10) 0.095(6) Uani 1 1 d . . . H19A H 0.4400 1.3403 0.5710 0.143 Uiso 1 1 calc R . . H19B H 0.6089 1.2876 0.5336 0.143 Uiso 1 1 calc R . . H19C H 0.5443 1.4218 0.5741 0.143 Uiso 1 1 calc R . . C20 C 0.8218(14) 1.0994(16) 0.6274(9) 0.077(4) Uani 1 1 d . . . H20A H 0.9048 1.0943 0.6512 0.115 Uiso 1 1 calc R . . H20B H 0.8214 1.1596 0.5690 0.115 Uiso 1 1 calc R . . H20C H 0.8275 1.0118 0.6186 0.115 Uiso 1 1 calc R . . C21 C 0.8424(10) 0.5637(9) 0.8405(6) 0.040(2) Uani 1 1 d . . . C22 C 0.9406(10) 0.6370(9) 0.7844(7) 0.041(2) Uani 1 1 d . . . C23 C 0.9380(10) 0.6437(9) 0.6903(7) 0.047(2) Uani 1 1 d . . . C24 C 0.8388(11) 0.5722(9) 0.6883(7) 0.041(2) Uani 1 1 d . . . C25 C 0.7814(10) 0.5244(8) 0.7809(7) 0.038(2) Uani 1 1 d . . . C26 C 0.8198(15) 0.5220(13) 0.9442(7) 0.068(3) Uani 1 1 d . . . H26A H 0.8890 0.4368 0.9594 0.102 Uiso 1 1 calc R . . H26B H 0.7222 0.5142 0.9683 0.102 Uiso 1 1 calc R . . H26C H 0.8338 0.5882 0.9713 0.102 Uiso 1 1 calc R . . C27 C 1.0328(13) 0.6907(12) 0.8211(11) 0.072(4) Uani 1 1 d . . . H27A H 0.9766 0.7275 0.8759 0.108 Uiso 1 1 calc R . . H27B H 1.0645 0.7597 0.7747 0.108 Uiso 1 1 calc R . . H27C H 1.1167 0.6193 0.8362 0.108 Uiso 1 1 calc R . . C28 C 1.0329(14) 0.7033(14) 0.6066(10) 0.085(5) Uani 1 1 d . . . H28A H 1.0401 0.7856 0.6172 0.127 Uiso 1 1 calc R . . H28B H 0.9903 0.7211 0.5531 0.127 Uiso 1 1 calc R . . H28C H 1.1288 0.6411 0.5960 0.127 Uiso 1 1 calc R . . C29 C 0.8089(16) 0.5463(14) 0.6029(9) 0.076(4) Uani 1 1 d . . . H29A H 0.8641 0.4567 0.5927 0.113 Uiso 1 1 calc R . . H29B H 0.8371 0.6096 0.5501 0.113 Uiso 1 1 calc R . . H29C H 0.7063 0.5559 0.6114 0.113 Uiso 1 1 calc R . . C30 C 0.6796(13) 0.4372(11) 0.8113(11) 0.070(4) Uani 1 1 d . . . H30A H 0.6249 0.4520 0.7640 0.105 Uiso 1 1 calc R . . H30B H 0.6135 0.4592 0.8681 0.105 Uiso 1 1 calc R . . H30C H 0.7355 0.3445 0.8211 0.105 Uiso 1 1 calc R . . Ca Ca 0.46415(18) 1.04110(17) 0.74193(12) 0.0320(4) Uani 1 1 d . . . Ga Ga 0.70677(11) 0.75871(10) 0.76072(8) 0.0405(4) Uani 1 1 d . . . 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 C1 0.035(5) 0.040(5) 0.052(6) -0.003(4) -0.016(4) -0.022(4) C2 0.029(4) 0.045(5) 0.038(5) 0.000(4) -0.016(4) -0.008(4) C3 0.030(5) 0.048(6) 0.054(6) -0.010(4) -0.019(4) -0.006(4) C4 0.030(5) 0.056(6) 0.042(5) -0.008(4) -0.006(4) -0.016(4) C5 0.045(5) 0.051(6) 0.043(5) 0.002(4) -0.015(4) -0.034(5) C6 0.048(6) 0.038(5) 0.078(7) -0.012(5) -0.027(5) -0.010(5) C7 0.064(7) 0.064(7) 0.049(6) -0.004(5) -0.023(5) -0.014(6) C8 0.052(7) 0.047(6) 0.102(10) -0.015(6) -0.042(7) -0.002(5) C9 0.045(6) 0.094(9) 0.063(7) -0.027(7) -0.002(5) -0.027(6) C10 0.082(9) 0.080(8) 0.058(7) 0.020(6) -0.031(6) -0.058(7) C11 0.037(5) 0.030(4) 0.051(5) -0.007(4) -0.016(4) -0.017(4) C12 0.039(5) 0.031(5) 0.049(5) -0.011(4) -0.010(4) -0.017(4) C13 0.039(5) 0.031(5) 0.077(7) -0.004(5) -0.020(5) -0.019(4) C14 0.083(8) 0.035(5) 0.055(6) 0.011(4) -0.034(6) -0.041(5) C15 0.044(5) 0.042(5) 0.049(6) -0.012(4) -0.003(4) -0.026(4) C16 0.058(7) 0.044(6) 0.090(9) -0.008(6) -0.043(6) -0.013(5) C17 0.075(8) 0.072(8) 0.057(7) -0.025(6) 0.004(6) -0.036(7) C18 0.061(8) 0.038(6) 0.154(14) -0.014(7) -0.046(9) -0.015(6) C19 0.159(16) 0.087(10) 0.073(9) 0.031(8) -0.062(10) -0.080(11) C20 0.065(8) 0.111(11) 0.073(8) -0.044(8) 0.020(6) -0.054(8) C21 0.041(5) 0.031(5) 0.043(5) -0.005(4) -0.013(4) 0.000(4) C22 0.029(4) 0.031(5) 0.067(6) -0.012(4) -0.023(4) 0.000(4) C23 0.034(5) 0.032(5) 0.056(6) 0.007(4) -0.006(4) 0.002(4) C24 0.042(5) 0.030(5) 0.049(5) -0.009(4) -0.019(4) 0.003(4) C25 0.037(5) 0.020(4) 0.057(6) -0.002(4) -0.012(4) -0.010(4) C26 0.079(9) 0.069(8) 0.042(6) -0.004(5) -0.009(6) -0.010(7) C27 0.045(6) 0.045(6) 0.138(12) -0.021(7) -0.044(7) -0.003(5) C28 0.048(7) 0.074(9) 0.086(10) 0.022(7) 0.009(6) -0.001(6) C29 0.081(9) 0.073(8) 0.066(8) -0.031(7) -0.037(7) 0.018(7) C30 0.054(7) 0.038(6) 0.125(11) -0.007(6) -0.018(7) -0.028(5) Ca 0.0259(8) 0.0272(9) 0.0466(10) -0.0062(7) -0.0126(7) -0.0081(7) Ga 0.0296(5) 0.0254(5) 0.0682(8) -0.0084(4) -0.0171(5) -0.0042(4) _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 C1 C5 1.401(13) . ? C1 C2 1.412(13) . ? C1 C6 1.514(14) . ? C1 Ca 2.641(8) . ? C2 C3 1.427(14) . ? C2 C7 1.496(13) . ? C2 Ca 2.667(9) . ? C3 C4 1.423(14) . ? C3 C8 1.496(14) . ? C3 Ca 2.648(9) . ? C4 C5 1.402(14) . ? C4 C9 1.511(15) . ? C4 Ca 2.627(9) . ? C5 C10 1.530(14) . ? C5 Ca 2.603(9) . ? C11 C15 1.393(13) . ? C11 C12 1.416(13) . ? C11 C16 1.499(13) . ? C11 Ca 2.673(8) . ? C12 C13 1.399(14) . ? C12 C17 1.516(14) . ? C12 Ca 2.655(8) . ? C13 C14 1.408(16) . ? C13 C18 1.500(15) . ? C13 Ca 2.635(9) . ? C14 C15 1.419(15) . ? C14 C19 1.519(15) . ? C14 Ca 2.609(9) . ? C15 C20 1.531(15) . ? C15 Ca 2.635(9) . ? C21 C25 1.409(13) . ? C21 C22 1.422(14) . ? C21 C26 1.503(14) . ? C21 Ga 2.325(9) . ? C22 C23 1.416(14) . ? C22 C27 1.493(14) . ? C22 Ga 2.322(8) . ? C23 C24 1.436(15) . ? C23 C28 1.507(15) . ? C23 Ga 2.316(9) . ? C24 C25 1.405(14) . ? C24 C29 1.503(14) . ? C24 Ga 2.338(9) . ? C25 C30 1.504(13) . ? C25 Ga 2.334(8) . ? Ca Ga 3.183(2) . ? 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 C5 C1 C2 108.1(9) . . ? C5 C1 C6 127.5(9) . . ? C2 C1 C6 124.2(9) . . ? C5 C1 Ca 73.0(5) . . ? C2 C1 Ca 75.6(5) . . ? C6 C1 Ca 120.9(6) . . ? C1 C2 C3 108.0(8) . . ? C1 C2 C7 126.7(9) . . ? C3 C2 C7 125.1(9) . . ? C1 C2 Ca 73.5(5) . . ? C3 C2 Ca 73.7(5) . . ? C7 C2 Ca 122.9(7) . . ? C4 C3 C2 106.9(8) . . ? C4 C3 C8 126.7(10) . . ? C2 C3 C8 125.6(9) . . ? C4 C3 Ca 73.5(5) . . ? C2 C3 Ca 75.2(5) . . ? C8 C3 Ca 125.1(7) . . ? C5 C4 C3 108.2(8) . . ? C5 C4 C9 127.6(10) . . ? C3 C4 C9 124.2(10) . . ? C5 C4 Ca 73.5(5) . . ? C3 C4 Ca 75.2(5) . . ? C9 C4 Ca 118.4(7) . . ? C1 C5 C4 108.7(8) . . ? C1 C5 C10 126.6(10) . . ? C4 C5 C10 124.5(10) . . ? C1 C5 Ca 76.0(5) . . ? C4 C5 Ca 75.4(5) . . ? C10 C5 Ca 118.3(6) . . ? C15 C11 C12 108.3(8) . . ? C15 C11 C16 126.7(10) . . ? C12 C11 C16 124.6(9) . . ? C15 C11 Ca 73.3(5) . . ? C12 C11 Ca 73.9(5) . . ? C16 C11 Ca 124.3(6) . . ? C13 C12 C11 108.2(9) . . ? C13 C12 C17 126.2(10) . . ? C11 C12 C17 125.3(9) . . ? C13 C12 Ca 73.9(5) . . ? C11 C12 Ca 75.3(5) . . ? C17 C12 Ca 122.4(6) . . ? C12 C13 C14 107.8(9) . . ? C12 C13 C18 124.1(11) . . ? C14 C13 C18 127.6(11) . . ? C12 C13 Ca 75.5(5) . . ? C14 C13 Ca 73.4(5) . . ? C18 C13 Ca 123.8(6) . . ? C13 C14 C15 108.1(9) . . ? C13 C14 C19 126.1(12) . . ? C15 C14 C19 125.5(12) . . ? C13 C14 Ca 75.4(5) . . ? C15 C14 Ca 75.3(5) . . ? C19 C14 Ca 120.4(7) . . ? C11 C15 C14 107.6(9) . . ? C11 C15 C20 125.3(10) . . ? C14 C15 C20 126.7(10) . . ? C11 C15 Ca 76.3(5) . . ? C14 C15 Ca 73.3(5) . . ? C20 C15 Ca 122.0(7) . . ? C25 C21 C22 108.0(8) . . ? C25 C21 C26 125.6(10) . . ? C22 C21 C26 126.1(10) . . ? C25 C21 Ga 72.8(5) . . ? C22 C21 Ga 72.0(5) . . ? C26 C21 Ga 125.9(7) . . ? C23 C22 C21 107.7(8) . . ? C23 C22 C27 127.6(11) . . ? C21 C22 C27 124.7(10) . . ? C23 C22 Ga 72.0(5) . . ? C21 C22 Ga 72.3(5) . . ? C27 C22 Ga 123.3(7) . . ? C22 C23 C24 108.0(8) . . ? C22 C23 C28 126.2(11) . . ? C24 C23 C28 125.6(11) . . ? C22 C23 Ga 72.5(5) . . ? C24 C23 Ga 72.9(5) . . ? C28 C23 Ga 124.8(7) . . ? C25 C24 C23 107.2(8) . . ? C25 C24 C29 126.3(10) . . ? C23 C24 C29 126.4(11) . . ? C25 C24 Ga 72.4(5) . . ? C23 C24 Ga 71.2(5) . . ? C29 C24 Ga 124.5(7) . . ? C24 C25 C21 109.1(8) . . ? C24 C25 C30 125.4(10) . . ? C21 C25 C30 125.4(10) . . ? C24 C25 Ga 72.6(5) . . ? C21 C25 Ga 72.0(5) . . ? C30 C25 Ga 124.8(7) . . ? C5 Ca C14 155.1(4) . . ? C5 Ca C4 31.1(3) . . ? C14 Ca C4 124.3(4) . . ? C5 Ca C15 171.5(3) . . ? C14 Ca C15 31.4(3) . . ? C4 Ca C15 152.4(3) . . ? C5 Ca C13 130.6(3) . . ? C14 Ca C13 31.1(3) . . ? C4 Ca C13 101.0(3) . . ? C15 Ca C13 51.5(3) . . ? C5 Ca C1 31.0(3) . . ? C14 Ca C1 145.0(3) . . ? C4 Ca C1 51.2(3) . . ? C15 Ca C1 153.0(3) . . ? C13 Ca C1 146.4(3) . . ? C5 Ca C3 51.7(3) . . ? C14 Ca C3 105.1(3) . . ? C4 Ca C3 31.3(3) . . ? C15 Ca C3 136.1(3) . . ? C13 Ca C3 94.9(3) . . ? C1 Ca C3 51.5(3) . . ? C5 Ca C12 125.4(3) . . ? C14 Ca C12 51.0(3) . . ? C4 Ca C12 106.4(3) . . ? C15 Ca C12 51.0(3) . . ? C13 Ca C12 30.7(3) . . ? C1 Ca C12 156.0(3) . . ? C3 Ca C12 115.6(3) . . ? C5 Ca C2 51.2(3) . . ? C14 Ca C2 115.2(3) . . ? C4 Ca C2 51.2(3) . . ? C15 Ca C2 136.8(3) . . ? C13 Ca C2 119.4(3) . . ? C1 Ca C2 30.9(3) . . ? C3 Ca C2 31.2(3) . . ? C12 Ca C2 145.6(3) . . ? C5 Ca C11 142.1(3) . . ? C14 Ca C11 50.9(3) . . ? C4 Ca C11 135.2(3) . . ? C15 Ca C11 30.4(3) . . ? C13 Ca C11 50.9(3) . . ? C1 Ca C11 161.8(3) . . ? C3 Ca C11 145.0(3) . . ? C12 Ca C11 30.8(3) . . ? C2 Ca C11 165.9(3) . . ? C5 Ca Ga 87.5(2) . . ? C14 Ca Ga 117.4(3) . . ? C4 Ca Ga 117.9(2) . . ? C15 Ca Ga 86.7(2) . . ? C13 Ca Ga 132.0(2) . . ? C1 Ca Ga 81.5(2) . . ? C3 Ca Ga 132.9(2) . . ? C12 Ca Ga 106.8(2) . . ? C2 Ca Ga 107.1(2) . . ? C11 Ca Ga 81.2(2) . . ? C23 Ga C22 35.6(4) . . ? C23 Ga C21 59.2(3) . . ? C22 Ga C21 35.6(3) . . ? C23 Ga C25 58.9(3) . . ? C22 Ga C25 58.9(3) . . ? C21 Ga C25 35.2(3) . . ? C23 Ga C24 36.0(4) . . ? C22 Ga C24 59.4(3) . . ? C21 Ga C24 58.9(3) . . ? C25 Ga C24 35.0(3) . . ? C23 Ga Ca 142.3(2) . . ? C22 Ga Ca 148.4(2) . . ? C21 Ga Ca 155.3(2) . . ? C25 Ga Ca 152.1(2) . . ? C24 Ga Ca 144.2(2) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 0.2(10) . . . . ? C6 C1 C2 C3 176.0(8) . . . . ? Ca C1 C2 C3 -66.2(6) . . . . ? C5 C1 C2 C7 -174.6(9) . . . . ? C6 C1 C2 C7 1.2(15) . . . . ? Ca C1 C2 C7 119.1(10) . . . . ? C5 C1 C2 Ca 66.3(6) . . . . ? C6 C1 C2 Ca -117.8(9) . . . . ? C1 C2 C3 C4 -1.2(10) . . . . ? C7 C2 C3 C4 173.7(9) . . . . ? Ca C2 C3 C4 -67.2(6) . . . . ? C1 C2 C3 C8 -171.1(9) . . . . ? C7 C2 C3 C8 3.7(16) . . . . ? Ca C2 C3 C8 122.8(10) . . . . ? C1 C2 C3 Ca 66.1(6) . . . . ? C7 C2 C3 Ca -119.1(10) . . . . ? C2 C3 C4 C5 1.7(10) . . . . ? C8 C3 C4 C5 171.6(9) . . . . ? Ca C3 C4 C5 -66.6(6) . . . . ? C2 C3 C4 C9 -177.1(9) . . . . ? C8 C3 C4 C9 -7.3(15) . . . . ? Ca C3 C4 C9 114.5(9) . . . . ? C2 C3 C4 Ca 68.4(6) . . . . ? C8 C3 C4 Ca -121.8(10) . . . . ? C2 C1 C5 C4 0.9(10) . . . . ? C6 C1 C5 C4 -174.7(9) . . . . ? Ca C1 C5 C4 69.0(6) . . . . ? C2 C1 C5 C10 176.9(9) . . . . ? C6 C1 C5 C10 1.3(15) . . . . ? Ca C1 C5 C10 -115.0(9) . . . . ? C2 C1 C5 Ca -68.1(6) . . . . ? C6 C1 C5 Ca 116.3(9) . . . . ? C3 C4 C5 C1 -1.7(10) . . . . ? C9 C4 C5 C1 177.2(9) . . . . ? Ca C4 C5 C1 -69.4(6) . . . . ? C3 C4 C5 C10 -177.7(9) . . . . ? C9 C4 C5 C10 1.1(15) . . . . ? Ca C4 C5 C10 114.5(9) . . . . ? C3 C4 C5 Ca 67.7(6) . . . . ? C9 C4 C5 Ca -113.4(10) . . . . ? C15 C11 C12 C13 -1.3(10) . . . . ? C16 C11 C12 C13 171.9(8) . . . . ? Ca C11 C12 C13 -67.1(6) . . . . ? C15 C11 C12 C17 -174.8(9) . . . . ? C16 C11 C12 C17 -1.5(14) . . . . ? Ca C11 C12 C17 119.5(9) . . . . ? C15 C11 C12 Ca 65.8(6) . . . . ? C16 C11 C12 Ca -120.9(9) . . . . ? C11 C12 C13 C14 1.2(10) . . . . ? C17 C12 C13 C14 174.5(9) . . . . ? Ca C12 C13 C14 -66.9(6) . . . . ? C11 C12 C13 C18 -170.8(8) . . . . ? C17 C12 C13 C18 2.6(14) . . . . ? Ca C12 C13 C18 121.2(9) . . . . ? C11 C12 C13 Ca 68.1(6) . . . . ? C17 C12 C13 Ca -118.6(9) . . . . ? C12 C13 C14 C15 -0.6(10) . . . . ? C18 C13 C14 C15 171.0(9) . . . . ? Ca C13 C14 C15 -68.8(6) . . . . ? C12 C13 C14 C19 -174.5(9) . . . . ? C18 C13 C14 C19 -2.9(16) . . . . ? Ca C13 C14 C19 117.3(10) . . . . ? C12 C13 C14 Ca 68.3(6) . . . . ? C18 C13 C14 Ca -120.2(9) . . . . ? C12 C11 C15 C14 1.0(10) . . . . ? C16 C11 C15 C14 -172.1(8) . . . . ? Ca C11 C15 C14 67.2(6) . . . . ? C12 C11 C15 C20 174.1(9) . . . . ? C16 C11 C15 C20 1.0(15) . . . . ? Ca C11 C15 C20 -119.7(10) . . . . ? C12 C11 C15 Ca -66.2(6) . . . . ? C16 C11 C15 Ca 120.7(9) . . . . ? C13 C14 C15 C11 -0.3(10) . . . . ? C19 C14 C15 C11 173.7(9) . . . . ? Ca C14 C15 C11 -69.2(6) . . . . ? C13 C14 C15 C20 -173.2(9) . . . . ? C19 C14 C15 C20 0.7(16) . . . . ? Ca C14 C15 C20 117.8(10) . . . . ? C13 C14 C15 Ca 68.9(6) . . . . ? C19 C14 C15 Ca -117.1(10) . . . . ? C25 C21 C22 C23 0.6(10) . . . . ? C26 C21 C22 C23 174.5(9) . . . . ? Ga C21 C22 C23 -63.7(6) . . . . ? C25 C21 C22 C27 -177.0(9) . . . . ? C26 C21 C22 C27 -3.1(15) . . . . ? Ga C21 C22 C27 118.7(9) . . . . ? C25 C21 C22 Ga 64.4(6) . . . . ? C26 C21 C22 Ga -121.8(10) . . . . ? C21 C22 C23 C24 -0.8(10) . . . . ? C27 C22 C23 C24 176.8(9) . . . . ? Ga C22 C23 C24 -64.7(6) . . . . ? C21 C22 C23 C28 -175.4(10) . . . . ? C27 C22 C23 C28 2.2(16) . . . . ? Ga C22 C23 C28 120.7(10) . . . . ? C21 C22 C23 Ga 63.9(6) . . . . ? C27 C22 C23 Ga -118.5(9) . . . . ? C22 C23 C24 C25 0.6(10) . . . . ? C28 C23 C24 C25 175.2(9) . . . . ? Ga C23 C24 C25 -63.8(6) . . . . ? C22 C23 C24 C29 -176.1(9) . . . . ? C28 C23 C24 C29 -1.4(15) . . . . ? Ga C23 C24 C29 119.5(9) . . . . ? C22 C23 C24 Ga 64.4(6) . . . . ? C28 C23 C24 Ga -120.9(10) . . . . ? C23 C24 C25 C21 -0.2(10) . . . . ? C29 C24 C25 C21 176.4(9) . . . . ? Ga C24 C25 C21 -63.3(6) . . . . ? C23 C24 C25 C30 -176.2(9) . . . . ? C29 C24 C25 C30 0.5(15) . . . . ? Ga C24 C25 C30 120.8(10) . . . . ? C23 C24 C25 Ga 63.0(6) . . . . ? C29 C24 C25 Ga -120.3(9) . . . . ? C22 C21 C25 C24 -0.3(10) . . . . ? C26 C21 C25 C24 -174.1(9) . . . . ? Ga C21 C25 C24 63.6(6) . . . . ? C22 C21 C25 C30 175.7(9) . . . . ? C26 C21 C25 C30 1.9(16) . . . . ? Ga C21 C25 C30 -120.4(10) . . . . ? C22 C21 C25 Ga -63.9(6) . . . . ? C26 C21 C25 Ga 122.2(10) . . . . ? C1 C5 Ca C14 101.1(9) . . . . ? C4 C5 Ca C14 -12.9(10) . . . . ? C10 C5 Ca C14 -134.6(9) . . . . ? C1 C5 Ca C4 114.0(8) . . . . ? C10 C5 Ca C4 -121.7(11) . . . . ? C1 C5 Ca C15 -125(2) . . . . ? C4 C5 Ca C15 121(2) . . . . ? C10 C5 Ca C15 0(3) . . . . ? C1 C5 Ca C13 134.8(6) . . . . ? C4 C5 Ca C13 20.8(7) . . . . ? C10 C5 Ca C13 -100.8(9) . . . . ? C4 C5 Ca C1 -114.0(8) . . . . ? C10 C5 Ca C1 124.3(12) . . . . ? C1 C5 Ca C3 77.0(6) . . . . ? C4 C5 Ca C3 -37.0(5) . . . . ? C10 C5 Ca C3 -158.7(10) . . . . ? C1 C5 Ca C12 173.5(5) . . . . ? C4 C5 Ca C12 59.5(6) . . . . ? C10 C5 Ca C12 -62.2(10) . . . . ? C1 C5 Ca C2 36.8(5) . . . . ? C4 C5 Ca C2 -77.2(6) . . . . ? C10 C5 Ca C2 161.1(10) . . . . ? C1 C5 Ca C11 -149.8(5) . . . . ? C4 C5 Ca C11 96.2(7) . . . . ? C10 C5 Ca C11 -25.5(11) . . . . ? C1 C5 Ca Ga -77.5(5) . . . . ? C4 C5 Ca Ga 168.5(5) . . . . ? C10 C5 Ca Ga 46.8(9) . . . . ? C13 C14 Ca C5 54.7(10) . . . . ? C15 C14 Ca C5 168.3(7) . . . . ? C19 C14 Ca C5 -68.8(15) . . . . ? C13 C14 Ca C4 46.7(7) . . . . ? C15 C14 Ca C4 160.3(5) . . . . ? C19 C14 Ca C4 -76.9(12) . . . . ? C13 C14 Ca C15 -113.6(8) . . . . ? C19 C14 Ca C15 122.8(14) . . . . ? C15 C14 Ca C13 113.6(8) . . . . ? C19 C14 Ca C13 -123.6(14) . . . . ? C13 C14 Ca C1 116.4(7) . . . . ? C15 C14 Ca C1 -129.9(6) . . . . ? C19 C14 Ca C1 -7.1(15) . . . . ? C13 C14 Ca C3 74.1(6) . . . . ? C15 C14 Ca C3 -172.3(6) . . . . ? C19 C14 Ca C3 -49.5(12) . . . . ? C13 C14 Ca C12 -36.8(5) . . . . ? C15 C14 Ca C12 76.8(6) . . . . ? C19 C14 Ca C12 -160.4(13) . . . . ? C13 C14 Ca C2 105.6(6) . . . . ? C15 C14 Ca C2 -140.8(6) . . . . ? C19 C14 Ca C2 -18.0(13) . . . . ? C13 C14 Ca C11 -76.9(6) . . . . ? C15 C14 Ca C11 36.8(5) . . . . ? C19 C14 Ca C11 159.6(13) . . . . ? C13 C14 Ca Ga -126.8(6) . . . . ? C15 C14 Ca Ga -13.2(7) . . . . ? C19 C14 Ca Ga 109.6(11) . . . . ? C3 C4 Ca C5 -114.6(8) . . . . ? C9 C4 Ca C5 124.3(11) . . . . ? C5 C4 Ca C14 173.4(5) . . . . ? C3 C4 Ca C14 58.9(7) . . . . ? C9 C4 Ca C14 -62.3(9) . . . . ? C5 C4 Ca C15 -164.2(6) . . . . ? C3 C4 Ca C15 81.2(9) . . . . ? C9 C4 Ca C15 -40.0(12) . . . . ? C5 C4 Ca C13 -164.0(6) . . . . ? C3 C4 Ca C13 81.4(6) . . . . ? C9 C4 Ca C13 -39.8(9) . . . . ? C5 C4 Ca C1 37.1(5) . . . . ? C3 C4 Ca C1 -77.5(6) . . . . ? C9 C4 Ca C1 161.3(10) . . . . ? C5 C4 Ca C3 114.6(8) . . . . ? C9 C4 Ca C3 -121.2(11) . . . . ? C5 C4 Ca C12 -132.9(5) . . . . ? C3 C4 Ca C12 112.5(6) . . . . ? C9 C4 Ca C12 -8.7(9) . . . . ? C5 C4 Ca C2 77.0(6) . . . . ? C3 C4 Ca C2 -37.6(5) . . . . ? C9 C4 Ca C2 -158.8(10) . . . . ? C5 C4 Ca C11 -119.9(6) . . . . ? C3 C4 Ca C11 125.5(6) . . . . ? C9 C4 Ca C11 4.4(10) . . . . ? C5 C4 Ca Ga -13.1(6) . . . . ? C3 C4 Ca Ga -127.7(5) . . . . ? C9 C4 Ca Ga 111.2(8) . . . . ? C11 C15 Ca C5 -31(2) . . . . ? C14 C15 Ca C5 -145(2) . . . . ? C20 C15 Ca C5 92(2) . . . . ? C11 C15 Ca C14 113.5(8) . . . . ? C20 C15 Ca C14 -123.2(12) . . . . ? C11 C15 Ca C4 76.5(9) . . . . ? C14 C15 Ca C4 -37.0(10) . . . . ? C20 C15 Ca C4 -160.2(9) . . . . ? C11 C15 Ca C13 76.2(6) . . . . ? C14 C15 Ca C13 -37.3(6) . . . . ? C20 C15 Ca C13 -160.5(11) . . . . ? C11 C15 Ca C1 -142.1(7) . . . . ? C14 C15 Ca C1 104.4(8) . . . . ? C20 C15 Ca C1 -18.9(14) . . . . ? C11 C15 Ca C3 124.3(6) . . . . ? C14 C15 Ca C3 10.8(8) . . . . ? C20 C15 Ca C3 -112.4(10) . . . . ? C11 C15 Ca C12 36.6(5) . . . . ? C14 C15 Ca C12 -76.9(6) . . . . ? C20 C15 Ca C12 159.9(11) . . . . ? C11 C15 Ca C2 170.1(5) . . . . ? C14 C15 Ca C2 56.6(8) . . . . ? C20 C15 Ca C2 -66.6(11) . . . . ? C14 C15 Ca C11 -113.5(8) . . . . ? C20 C15 Ca C11 123.3(12) . . . . ? C11 C15 Ca Ga -78.2(5) . . . . ? C14 C15 Ca Ga 168.3(6) . . . . ? C20 C15 Ca Ga 45.1(9) . . . . ? C12 C13 Ca C5 93.0(6) . . . . ? C14 C13 Ca C5 -153.1(6) . . . . ? C18 C13 Ca C5 -28.5(12) . . . . ? C12 C13 Ca C14 -114.0(8) . . . . ? C18 C13 Ca C14 124.5(13) . . . . ? C12 C13 Ca C4 103.8(6) . . . . ? C14 C13 Ca C4 -142.3(6) . . . . ? C18 C13 Ca C4 -17.8(11) . . . . ? C12 C13 Ca C15 -76.4(6) . . . . ? C14 C13 Ca C15 37.6(6) . . . . ? C18 C13 Ca C15 162.1(12) . . . . ? C12 C13 Ca C1 134.3(6) . . . . ? C14 C13 Ca C1 -111.8(7) . . . . ? C18 C13 Ca C1 12.8(14) . . . . ? C12 C13 Ca C3 134.8(6) . . . . ? C14 C13 Ca C3 -111.2(6) . . . . ? C18 C13 Ca C3 13.3(11) . . . . ? C14 C13 Ca C12 114.0(8) . . . . ? C18 C13 Ca C12 -121.5(13) . . . . ? C12 C13 Ca C2 155.2(5) . . . . ? C14 C13 Ca C2 -90.8(6) . . . . ? C18 C13 Ca C2 33.7(11) . . . . ? C12 C13 Ca C11 -37.0(5) . . . . ? C14 C13 Ca C11 76.9(6) . . . . ? C18 C13 Ca C11 -158.5(12) . . . . ? C12 C13 Ca Ga -41.0(7) . . . . ? C14 C13 Ca Ga 73.0(7) . . . . ? C18 C13 Ca Ga -162.5(9) . . . . ? C2 C1 Ca C5 114.4(8) . . . . ? C6 C1 Ca C5 -124.0(10) . . . . ? C5 C1 Ca C14 -133.8(7) . . . . ? C2 C1 Ca C14 -19.4(9) . . . . ? C6 C1 Ca C14 102.1(9) . . . . ? C5 C1 Ca C4 -37.2(6) . . . . ? C2 C1 Ca C4 77.2(6) . . . . ? C6 C1 Ca C4 -161.3(9) . . . . ? C5 C1 Ca C15 164.5(7) . . . . ? C2 C1 Ca C15 -81.1(9) . . . . ? C6 C1 Ca C15 40.5(11) . . . . ? C5 C1 Ca C13 -77.0(8) . . . . ? C2 C1 Ca C13 37.5(9) . . . . ? C6 C1 Ca C13 159.0(8) . . . . ? C5 C1 Ca C3 -77.6(6) . . . . ? C2 C1 Ca C3 36.8(5) . . . . ? C6 C1 Ca C3 158.3(9) . . . . ? C5 C1 Ca C12 -13.1(10) . . . . ? C2 C1 Ca C12 101.3(8) . . . . ? C6 C1 Ca C12 -137.1(8) . . . . ? C5 C1 Ca C2 -114.4(8) . . . . ? C6 C1 Ca C2 121.5(10) . . . . ? C5 C1 Ca C11 81.0(11) . . . . ? C2 C1 Ca C11 -164.6(9) . . . . ? C6 C1 Ca C11 -43.1(14) . . . . ? C5 C1 Ca Ga 99.5(6) . . . . ? C2 C1 Ca Ga -146.1(6) . . . . ? C6 C1 Ca Ga -24.6(7) . . . . ? C4 C3 Ca C5 36.8(6) . . . . ? C2 C3 Ca C5 -76.3(6) . . . . ? C8 C3 Ca C5 160.3(11) . . . . ? C4 C3 Ca C14 -133.0(6) . . . . ? C2 C3 Ca C14 114.0(6) . . . . ? C8 C3 Ca C14 -9.4(10) . . . . ? C2 C3 Ca C4 -113.0(8) . . . . ? C8 C3 Ca C4 123.6(12) . . . . ? C4 C3 Ca C15 -138.8(6) . . . . ? C2 C3 Ca C15 108.2(6) . . . . ? C8 C3 Ca C15 -15.2(11) . . . . ? C4 C3 Ca C13 -103.0(6) . . . . ? C2 C3 Ca C13 143.9(6) . . . . ? C8 C3 Ca C13 20.6(10) . . . . ? C4 C3 Ca C1 76.6(6) . . . . ? C2 C3 Ca C1 -36.4(5) . . . . ? C8 C3 Ca C1 -159.8(11) . . . . ? C4 C3 Ca C12 -79.4(6) . . . . ? C2 C3 Ca C12 167.6(5) . . . . ? C8 C3 Ca C12 44.2(10) . . . . ? C4 C3 Ca C2 113.0(8) . . . . ? C8 C3 Ca C2 -123.4(12) . . . . ? C4 C3 Ca C11 -91.9(7) . . . . ? C2 C3 Ca C11 155.0(6) . . . . ? C8 C3 Ca C11 31.7(12) . . . . ? C4 C3 Ca Ga 72.7(6) . . . . ? C2 C3 Ca Ga -40.4(7) . . . . ? C8 C3 Ca Ga -163.7(8) . . . . ? C13 C12 Ca C5 -111.4(6) . . . . ? C11 C12 Ca C5 134.3(5) . . . . ? C17 C12 Ca C5 11.6(10) . . . . ? C13 C12 Ca C14 37.4(6) . . . . ? C11 C12 Ca C14 -76.9(6) . . . . ? C17 C12 Ca C14 160.5(10) . . . . ? C13 C12 Ca C4 -83.8(6) . . . . ? C11 C12 Ca C4 161.9(5) . . . . ? C17 C12 Ca C4 39.2(9) . . . . ? C13 C12 Ca C15 78.2(6) . . . . ? C11 C12 Ca C15 -36.1(5) . . . . ? C17 C12 Ca C15 -158.8(10) . . . . ? C11 C12 Ca C13 -114.3(8) . . . . ? C17 C12 Ca C13 123.0(11) . . . . ? C13 C12 Ca C1 -103.2(8) . . . . ? C11 C12 Ca C1 142.5(7) . . . . ? C17 C12 Ca C1 19.8(13) . . . . ? C13 C12 Ca C3 -51.6(7) . . . . ? C11 C12 Ca C3 -165.9(5) . . . . ? C17 C12 Ca C3 71.4(9) . . . . ? C13 C12 Ca C2 -40.3(8) . . . . ? C11 C12 Ca C2 -154.6(6) . . . . ? C17 C12 Ca C2 82.8(10) . . . . ? C13 C12 Ca C11 114.3(8) . . . . ? C17 C12 Ca C11 -122.7(11) . . . . ? C13 C12 Ca Ga 149.4(5) . . . . ? C11 C12 Ca Ga 35.1(6) . . . . ? C17 C12 Ca Ga -87.6(8) . . . . ? C1 C2 Ca C5 -37.0(6) . . . . ? C3 C2 Ca C5 78.1(6) . . . . ? C7 C2 Ca C5 -160.4(10) . . . . ? C1 C2 Ca C14 167.8(6) . . . . ? C3 C2 Ca C14 -77.1(6) . . . . ? C7 C2 Ca C14 44.4(9) . . . . ? C1 C2 Ca C4 -77.2(6) . . . . ? C3 C2 Ca C4 37.8(6) . . . . ? C7 C2 Ca C4 159.4(9) . . . . ? C1 C2 Ca C15 139.1(6) . . . . ? C3 C2 Ca C15 -105.9(6) . . . . ? C7 C2 Ca C15 15.7(10) . . . . ? C1 C2 Ca C13 -157.3(6) . . . . ? C3 C2 Ca C13 -42.3(7) . . . . ? C7 C2 Ca C13 79.3(9) . . . . ? C3 C2 Ca C1 115.0(8) . . . . ? C7 C2 Ca C1 -123.4(11) . . . . ? C1 C2 Ca C3 -115.0(8) . . . . ? C7 C2 Ca C3 121.6(11) . . . . ? C1 C2 Ca C12 -135.1(6) . . . . ? C3 C2 Ca C12 -20.1(8) . . . . ? C7 C2 Ca C12 101.5(9) . . . . ? C1 C2 Ca C11 160.0(11) . . . . ? C3 C2 Ca C11 -85.0(13) . . . . ? C7 C2 Ca C11 36.6(17) . . . . ? C1 C2 Ca Ga 35.2(6) . . . . ? C3 C2 Ca Ga 150.2(5) . . . . ? C7 C2 Ca Ga -88.2(8) . . . . ? C15 C11 Ca C5 172.9(6) . . . . ? C12 C11 Ca C5 -71.8(7) . . . . ? C16 C11 Ca C5 49.5(11) . . . . ? C15 C11 Ca C14 -38.0(6) . . . . ? C12 C11 Ca C14 77.3(6) . . . . ? C16 C11 Ca C14 -161.4(11) . . . . ? C15 C11 Ca C4 -140.3(6) . . . . ? C12 C11 Ca C4 -25.0(7) . . . . ? C16 C11 Ca C4 96.3(9) . . . . ? C12 C11 Ca C15 115.3(8) . . . . ? C16 C11 Ca C15 -123.4(11) . . . . ? C15 C11 Ca C13 -78.5(6) . . . . ? C12 C11 Ca C13 36.8(5) . . . . ? C16 C11 Ca C13 158.1(10) . . . . ? C15 C11 Ca C1 117.0(10) . . . . ? C12 C11 Ca C1 -127.7(10) . . . . ? C16 C11 Ca C1 -6.4(16) . . . . ? C15 C11 Ca C3 -92.8(7) . . . . ? C12 C11 Ca C3 22.5(8) . . . . ? C16 C11 Ca C3 143.8(9) . . . . ? C15 C11 Ca C12 -115.3(8) . . . . ? C16 C11 Ca C12 121.3(11) . . . . ? C15 C11 Ca C2 -28.8(15) . . . . ? C12 C11 Ca C2 86.5(13) . . . . ? C16 C11 Ca C2 -152.3(11) . . . . ? C15 C11 Ca Ga 98.5(5) . . . . ? C12 C11 Ca Ga -146.2(5) . . . . ? C16 C11 Ca Ga -24.9(9) . . . . ? C24 C23 Ga C22 115.9(8) . . . . ? C28 C23 Ga C22 -122.3(14) . . . . ? C22 C23 Ga C21 -37.5(5) . . . . ? C24 C23 Ga C21 78.3(6) . . . . ? C28 C23 Ga C21 -159.8(13) . . . . ? C22 C23 Ga C25 -78.8(6) . . . . ? C24 C23 Ga C25 37.0(5) . . . . ? C28 C23 Ga C25 158.9(13) . . . . ? C22 C23 Ga C24 -115.9(8) . . . . ? C28 C23 Ga C24 121.8(14) . . . . ? C22 C23 Ga Ca 125.9(5) . . . . ? C24 C23 Ga Ca -118.3(5) . . . . ? C28 C23 Ga Ca 3.6(14) . . . . ? C21 C22 Ga C23 -116.1(8) . . . . ? C27 C22 Ga C23 123.6(13) . . . . ? C23 C22 Ga C21 116.1(8) . . . . ? C27 C22 Ga C21 -120.3(12) . . . . ? C23 C22 Ga C25 78.9(6) . . . . ? C21 C22 Ga C25 -37.2(5) . . . . ? C27 C22 Ga C25 -157.5(12) . . . . ? C23 C22 Ga C24 37.9(6) . . . . ? C21 C22 Ga C24 -78.2(6) . . . . ? C27 C22 Ga C24 161.5(12) . . . . ? C23 C22 Ga Ca -108.9(6) . . . . ? C21 C22 Ga Ca 135.1(5) . . . . ? C27 C22 Ga Ca 14.8(13) . . . . ? C25 C21 Ga C23 -78.6(6) . . . . ? C22 C21 Ga C23 37.5(6) . . . . ? C26 C21 Ga C23 159.5(11) . . . . ? C25 C21 Ga C22 -116.1(8) . . . . ? C26 C21 Ga C22 122.0(12) . . . . ? C22 C21 Ga C25 116.1(8) . . . . ? C26 C21 Ga C25 -121.9(12) . . . . ? C25 C21 Ga C24 -36.5(6) . . . . ? C22 C21 Ga C24 79.7(6) . . . . ? C26 C21 Ga C24 -158.3(11) . . . . ? C25 C21 Ga Ca 126.0(6) . . . . ? C22 C21 Ga Ca -117.8(6) . . . . ? C26 C21 Ga Ca 4.2(14) . . . . ? C24 C25 Ga C23 -38.1(6) . . . . ? C21 C25 Ga C23 79.4(6) . . . . ? C30 C25 Ga C23 -159.5(11) . . . . ? C24 C25 Ga C22 -79.8(6) . . . . ? C21 C25 Ga C22 37.7(6) . . . . ? C30 C25 Ga C22 158.7(11) . . . . ? C24 C25 Ga C21 -117.5(8) . . . . ? C30 C25 Ga C21 121.1(12) . . . . ? C21 C25 Ga C24 117.5(8) . . . . ? C30 C25 Ga C24 -121.5(12) . . . . ? C24 C25 Ga Ca 108.8(6) . . . . ? C21 C25 Ga Ca -133.7(5) . . . . ? C30 C25 Ga Ca -12.6(13) . . . . ? C25 C24 Ga C23 115.9(8) . . . . ? C29 C24 Ga C23 -121.7(13) . . . . ? C25 C24 Ga C22 78.5(6) . . . . ? C23 C24 Ga C22 -37.5(5) . . . . ? C29 C24 Ga C22 -159.2(12) . . . . ? C25 C24 Ga C21 36.7(5) . . . . ? C23 C24 Ga C21 -79.2(6) . . . . ? C29 C24 Ga C21 159.1(12) . . . . ? C23 C24 Ga C25 -115.9(8) . . . . ? C29 C24 Ga C25 122.4(13) . . . . ? C25 C24 Ga Ca -130.9(5) . . . . ? C23 C24 Ga Ca 113.2(5) . . . . ? C29 C24 Ga Ca -8.5(13) . . . . ? C5 Ca Ga C23 144.9(5) . . . . ? C14 Ca Ga C23 -34.4(6) . . . . ? C4 Ca Ga C23 151.6(5) . . . . ? C15 Ca Ga C23 -41.3(5) . . . . ? C13 Ca Ga C23 -68.3(6) . . . . ? C1 Ca Ga C23 114.4(5) . . . . ? C3 Ca Ga C23 117.5(6) . . . . ? C12 Ca Ga C23 -88.7(5) . . . . ? C2 Ca Ga C23 96.9(5) . . . . ? C11 Ca Ga C23 -71.4(5) . . . . ? C5 Ca Ga C22 -150.9(6) . . . . ? C14 Ca Ga C22 29.8(6) . . . . ? C4 Ca Ga C22 -144.2(6) . . . . ? C15 Ca Ga C22 22.9(6) . . . . ? C13 Ca Ga C22 -4.1(6) . . . . ? C1 Ca Ga C22 178.6(6) . . . . ? C3 Ca Ga C22 -178.3(6) . . . . ? C12 Ca Ga C22 -24.5(6) . . . . ? C2 Ca Ga C22 161.2(6) . . . . ? C11 Ca Ga C22 -7.2(6) . . . . ? C5 Ca Ga C21 -71.0(6) . . . . ? C14 Ca Ga C21 109.6(7) . . . . ? C4 Ca Ga C21 -64.3(6) . . . . ? C15 Ca Ga C21 102.8(6) . . . . ? C13 Ca Ga C21 75.8(7) . . . . ? C1 Ca Ga C21 -101.6(6) . . . . ? C3 Ca Ga C21 -98.5(7) . . . . ? C12 Ca Ga C21 55.3(6) . . . . ? C2 Ca Ga C21 -119.0(6) . . . . ? C11 Ca Ga C21 72.7(6) . . . . ? C5 Ca Ga C25 14.9(6) . . . . ? C14 Ca Ga C25 -164.5(6) . . . . ? C4 Ca Ga C25 21.6(6) . . . . ? C15 Ca Ga C25 -171.3(6) . . . . ? C13 Ca Ga C25 161.7(6) . . . . ? C1 Ca Ga C25 -15.7(6) . . . . ? C3 Ca Ga C25 -12.6(6) . . . . ? C12 Ca Ga C25 141.2(6) . . . . ? C2 Ca Ga C25 -33.1(6) . . . . ? C11 Ca Ga C25 158.6(6) . . . . ? C5 Ca Ga C24 82.9(5) . . . . ? C14 Ca Ga C24 -96.5(5) . . . . ? C4 Ca Ga C24 89.6(5) . . . . ? C15 Ca Ga C24 -103.3(5) . . . . ? C13 Ca Ga C24 -130.3(6) . . . . ? C1 Ca Ga C24 52.3(5) . . . . ? C3 Ca Ga C24 55.4(6) . . . . ? C12 Ca Ga C24 -150.8(5) . . . . ? C2 Ca Ga C24 34.9(5) . . . . ? C11 Ca Ga C24 -133.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.241 _refine_diff_density_min -0.871 _refine_diff_density_rms 0.148 #============================================================================== data_2 _database_code_depnum_ccdc_archive 'CCDC 619735' _audit_creation_date 06-06-07 _audit_creation_method 'STOE X-RED' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H53 Ga O Sr' _chemical_formula_sum 'C34 H53 Ga O Sr' _chemical_formula_weight 635.10 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 16.0817(16) _cell_length_b 22.922(3) _cell_length_c 18.5487(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6837.4(12) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 14884 _cell_measurement_theta_min 2.68 _cell_measurement_theta_max 29.54 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.512 _exptl_crystal_size_mid 0.236 _exptl_crystal_size_min 0.084 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2672 _exptl_absorpt_coefficient_mu 2.370 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.6379 _exptl_absorpt_correction_T_max 0.8359 _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 19266 _diffrn_reflns_av_R_equivalents 0.0729 _diffrn_reflns_av_sigmaI/netI 0.0552 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.68 _diffrn_reflns_theta_max 25.02 _reflns_number_total 6017 _reflns_number_gt 4454 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _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^)+(0.0488P)^2^+4.7058P] 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 6017 _refine_ls_number_parameters 349 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0474 _refine_ls_wR_factor_ref 0.1051 _refine_ls_wR_factor_gt 0.0952 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 C1 C 0.8093(3) 0.06665(18) -0.0288(2) 0.0385(10) Uani 1 1 d . . . C2 C 0.7272(3) 0.08813(18) -0.0302(2) 0.0345(9) Uani 1 1 d . . . C3 C 0.7308(3) 0.14954(19) -0.0327(2) 0.0368(10) Uani 1 1 d . . . C4 C 0.8151(3) 0.1663(2) -0.0319(2) 0.0405(10) Uani 1 1 d . . . C5 C 0.8635(3) 0.1151(2) -0.0304(2) 0.0420(10) Uani 1 1 d . . . C6 C 0.8343(4) 0.0036(2) -0.0348(3) 0.0655(16) Uani 1 1 d . . . H6A H 0.7888 -0.0212 -0.0176 0.098 Uiso 1 1 calc R . . H6B H 0.8840 -0.0033 -0.0054 0.098 Uiso 1 1 calc R . . H6C H 0.8465 -0.0057 -0.0853 0.098 Uiso 1 1 calc R . . C7 C 0.6493(3) 0.0521(2) -0.0370(3) 0.0578(14) Uani 1 1 d . . . H7A H 0.6372 0.0453 -0.0881 0.087 Uiso 1 1 calc R . . H7B H 0.6027 0.0728 -0.0147 0.087 Uiso 1 1 calc R . . H7C H 0.6574 0.0145 -0.0127 0.087 Uiso 1 1 calc R . . C8 C 0.6576(3) 0.1900(2) -0.0432(3) 0.0575(14) Uani 1 1 d . . . H8A H 0.6702 0.2281 -0.0219 0.086 Uiso 1 1 calc R . . H8B H 0.6085 0.1734 -0.0195 0.086 Uiso 1 1 calc R . . H8C H 0.6465 0.1946 -0.0948 0.086 Uiso 1 1 calc R . . C9 C 0.8470(4) 0.2277(2) -0.0396(3) 0.0698(17) Uani 1 1 d . . . H9A H 0.8431 0.2398 -0.0902 0.105 Uiso 1 1 calc R . . H9B H 0.9051 0.2294 -0.0240 0.105 Uiso 1 1 calc R . . H9C H 0.8135 0.2540 -0.0097 0.105 Uiso 1 1 calc R . . C10 C 0.9570(3) 0.1116(3) -0.0393(3) 0.0723(18) Uani 1 1 d . . . H10A H 0.9826 0.1473 -0.0205 0.108 Uiso 1 1 calc R . . H10B H 0.9707 0.1073 -0.0905 0.108 Uiso 1 1 calc R . . H10C H 0.9783 0.0779 -0.0126 0.108 Uiso 1 1 calc R . . C11 C 0.8325(3) 0.1470(2) 0.2532(2) 0.0412(10) Uani 1 1 d . . . C12 C 0.8685(3) 0.19177(18) 0.2125(3) 0.0431(11) Uani 1 1 d . . . C13 C 0.9342(3) 0.1683(3) 0.1730(3) 0.0531(13) Uani 1 1 d . . . C14 C 0.9383(3) 0.1078(2) 0.1889(2) 0.0495(13) Uani 1 1 d . . . C15 C 0.8756(3) 0.09537(18) 0.2382(2) 0.0419(11) Uani 1 1 d . . . C16 C 0.7642(4) 0.1526(3) 0.3083(3) 0.083(2) Uani 1 1 d . . . H16A H 0.7836 0.1375 0.3547 0.125 Uiso 1 1 calc R . . H16B H 0.7156 0.1302 0.2924 0.125 Uiso 1 1 calc R . . H16C H 0.7488 0.1938 0.3135 0.125 Uiso 1 1 calc R . . C17 C 0.8468(5) 0.2560(2) 0.2160(4) 0.101(3) Uani 1 1 d . . . H17A H 0.8925 0.2775 0.2387 0.151 Uiso 1 1 calc R . . H17B H 0.7960 0.2612 0.2445 0.151 Uiso 1 1 calc R . . H17C H 0.8377 0.2709 0.1671 0.151 Uiso 1 1 calc R . . C18 C 0.9958(4) 0.2032(4) 0.1288(3) 0.114(3) Uani 1 1 d . . . H18A H 0.9658 0.2272 0.0937 0.172 Uiso 1 1 calc R . . H18B H 1.0334 0.1766 0.1034 0.172 Uiso 1 1 calc R . . H18C H 1.0282 0.2286 0.1609 0.172 Uiso 1 1 calc R . . C19 C 1.0020(4) 0.0653(4) 0.1611(4) 0.110(3) Uani 1 1 d . . . H19A H 1.0395 0.0542 0.2004 0.165 Uiso 1 1 calc R . . H19B H 1.0341 0.0836 0.1223 0.165 Uiso 1 1 calc R . . H19C H 0.9739 0.0305 0.1425 0.165 Uiso 1 1 calc R . . C20 C 0.8638(5) 0.0388(2) 0.2777(3) 0.098(3) Uani 1 1 d . . . H20A H 0.8840 0.0066 0.2477 0.147 Uiso 1 1 calc R . . H20B H 0.8047 0.0331 0.2881 0.147 Uiso 1 1 calc R . . H20C H 0.8952 0.0398 0.3229 0.147 Uiso 1 1 calc R . . C21 C 0.7521(3) -0.11973(17) 0.1069(2) 0.0390(9) Uani 1 1 d . . . C22 C 0.7697(3) -0.11319(17) 0.1801(3) 0.0440(11) Uani 1 1 d . . . C23 C 0.6958(3) -0.09715(19) 0.2160(2) 0.0463(12) Uani 1 1 d . . . C24 C 0.6319(3) -0.09295(19) 0.1634(2) 0.0414(11) Uani 1 1 d . . . C25 C 0.6675(3) -0.10700(17) 0.0964(2) 0.0378(10) Uani 1 1 d . . . C26 C 0.8110(3) -0.1404(2) 0.0490(3) 0.0681(16) Uani 1 1 d . . . H26A H 0.8666 -0.1245 0.0581 0.102 Uiso 1 1 calc R . . H26B H 0.7912 -0.1270 0.0019 0.102 Uiso 1 1 calc R . . H26C H 0.8134 -0.1831 0.0494 0.102 Uiso 1 1 calc R . . C27 C 0.8523(4) -0.1258(2) 0.2160(4) 0.088(2) Uani 1 1 d . . . H27A H 0.8580 -0.1014 0.2591 0.133 Uiso 1 1 calc R . . H27B H 0.8976 -0.1171 0.1824 0.133 Uiso 1 1 calc R . . H27C H 0.8547 -0.1670 0.2298 0.133 Uiso 1 1 calc R . . C28 C 0.6851(5) -0.0889(3) 0.2960(3) 0.094(2) Uani 1 1 d . . . H28A H 0.6610 -0.1243 0.3170 0.141 Uiso 1 1 calc R . . H28B H 0.6481 -0.0558 0.3050 0.141 Uiso 1 1 calc R . . H28C H 0.7394 -0.0813 0.3181 0.141 Uiso 1 1 calc R . . C29 C 0.5419(4) -0.0812(3) 0.1776(4) 0.089(2) Uani 1 1 d . . . H29A H 0.5202 -0.0546 0.1407 0.134 Uiso 1 1 calc R . . H29B H 0.5357 -0.0633 0.2253 0.134 Uiso 1 1 calc R . . H29C H 0.5108 -0.1179 0.1761 0.134 Uiso 1 1 calc R . . C30 C 0.6196(4) -0.1115(2) 0.0265(3) 0.0667(16) Uani 1 1 d . . . H30A H 0.5949 -0.1505 0.0225 0.100 Uiso 1 1 calc R . . H30B H 0.6575 -0.1049 -0.0141 0.100 Uiso 1 1 calc R . . H30C H 0.5755 -0.0820 0.0258 0.100 Uiso 1 1 calc R . . C31 C 0.5707(3) 0.1220(3) 0.1479(4) 0.0716(16) Uani 1 1 d . . . H31A H 0.5597 0.1053 0.1962 0.086 Uiso 1 1 calc R . . H31B H 0.5715 0.0900 0.1120 0.086 Uiso 1 1 calc R . . C32 C 0.5060(3) 0.1668(3) 0.1288(3) 0.0639(15) Uani 1 1 d . . . H32A H 0.4957 0.1672 0.0761 0.077 Uiso 1 1 calc R . . H32B H 0.4531 0.1587 0.1540 0.077 Uiso 1 1 calc R . . C33 C 0.5412(3) 0.2228(3) 0.1526(4) 0.0736(17) Uani 1 1 d . . . H33A H 0.5336 0.2530 0.1149 0.088 Uiso 1 1 calc R . . H33B H 0.5136 0.2362 0.1973 0.088 Uiso 1 1 calc R . . C34 C 0.6299(4) 0.2125(3) 0.1655(4) 0.085(2) Uani 1 1 d . . . H34A H 0.6638 0.2392 0.1355 0.102 Uiso 1 1 calc R . . H34B H 0.6434 0.2199 0.2168 0.102 Uiso 1 1 calc R . . O O 0.64777(18) 0.15324(14) 0.14736(18) 0.0502(8) Uani 1 1 d . . . Sr Sr 0.79075(2) 0.120049(16) 0.107569(19) 0.02803(11) Uani 1 1 d . . . Ga Ga 0.72996(3) -0.02139(2) 0.13860(3) 0.04010(14) Uani 1 1 d . . . 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 C1 0.053(3) 0.036(2) 0.0267(19) 0.0024(18) 0.0072(19) 0.011(2) C2 0.037(2) 0.044(2) 0.0223(18) 0.0006(17) -0.0005(18) 0.0000(19) C3 0.042(2) 0.043(2) 0.0255(19) 0.0008(18) -0.0030(19) 0.0054(19) C4 0.046(3) 0.044(2) 0.031(2) 0.008(2) 0.005(2) -0.001(2) C5 0.032(2) 0.063(3) 0.031(2) 0.008(2) 0.0056(18) 0.005(2) C6 0.099(4) 0.052(3) 0.046(3) 0.006(2) 0.022(3) 0.028(3) C7 0.060(3) 0.069(3) 0.044(3) -0.007(2) -0.004(2) -0.022(3) C8 0.060(3) 0.062(3) 0.050(3) 0.007(2) -0.009(3) 0.026(3) C9 0.086(4) 0.053(3) 0.070(4) 0.019(3) -0.002(3) -0.024(3) C10 0.040(3) 0.126(5) 0.051(3) 0.011(3) 0.013(2) 0.005(3) C11 0.034(2) 0.059(3) 0.030(2) -0.011(2) -0.0069(19) 0.002(2) C12 0.048(3) 0.028(2) 0.053(3) 0.000(2) -0.025(2) -0.0006(19) C13 0.038(3) 0.081(4) 0.040(3) 0.015(3) -0.010(2) -0.023(3) C14 0.042(3) 0.068(3) 0.039(2) -0.018(2) -0.020(2) 0.023(2) C15 0.056(3) 0.031(2) 0.038(2) 0.0023(19) -0.019(2) 0.001(2) C16 0.055(3) 0.149(7) 0.047(3) -0.029(4) 0.003(3) -0.003(4) C17 0.126(6) 0.032(3) 0.144(6) -0.010(3) -0.087(5) 0.005(3) C18 0.078(5) 0.196(9) 0.070(4) 0.040(5) -0.020(4) -0.078(5) C19 0.093(5) 0.153(7) 0.083(4) -0.058(5) -0.034(4) 0.079(5) C20 0.158(7) 0.052(4) 0.082(4) 0.028(3) -0.065(5) -0.028(4) C21 0.039(2) 0.028(2) 0.050(2) -0.0038(19) 0.006(2) -0.0072(19) C22 0.049(3) 0.023(2) 0.060(3) 0.000(2) -0.019(2) -0.0038(19) C23 0.083(4) 0.030(2) 0.026(2) -0.0012(17) 0.000(2) -0.010(2) C24 0.036(2) 0.035(2) 0.053(3) -0.004(2) 0.011(2) -0.0061(19) C25 0.048(3) 0.031(2) 0.034(2) -0.0038(18) -0.0065(19) -0.0026(18) C26 0.064(3) 0.050(3) 0.091(4) -0.011(3) 0.033(3) 0.004(3) C27 0.085(4) 0.048(3) 0.132(6) -0.002(3) -0.068(4) 0.001(3) C28 0.179(8) 0.065(4) 0.036(3) 0.001(3) 0.006(4) -0.022(4) C29 0.051(3) 0.090(5) 0.126(6) -0.019(4) 0.032(4) -0.004(3) C30 0.084(4) 0.057(3) 0.059(3) -0.009(3) -0.032(3) -0.005(3) C31 0.048(3) 0.067(4) 0.100(5) 0.003(3) 0.021(3) -0.006(3) C32 0.031(2) 0.098(4) 0.063(3) 0.003(3) 0.002(2) -0.002(3) C33 0.046(3) 0.075(4) 0.099(5) -0.006(4) -0.001(3) 0.013(3) C34 0.053(4) 0.068(4) 0.133(6) -0.018(4) -0.024(4) 0.010(3) O 0.0324(16) 0.057(2) 0.061(2) -0.0039(17) 0.0051(15) 0.0057(14) Sr 0.02674(17) 0.03133(19) 0.02603(17) 0.00132(16) -0.00101(16) 0.00100(15) Ga 0.0512(3) 0.0283(2) 0.0408(3) 0.0011(2) -0.0057(2) -0.0049(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 C1 C2 1.409(6) . ? C1 C5 1.413(6) . ? C1 C6 1.504(6) . ? C1 Sr 2.827(4) . ? C2 C3 1.410(6) . ? C2 C7 1.506(6) . ? C2 Sr 2.847(4) . ? C3 C4 1.409(6) . ? C3 C8 1.512(6) . ? C3 Sr 2.856(4) . ? C4 C5 1.408(6) . ? C4 C9 1.505(6) . ? C4 Sr 2.824(4) . ? C5 C10 1.515(6) . ? C5 Sr 2.817(4) . ? C11 C12 1.398(6) . ? C11 C15 1.400(6) . ? C11 C16 1.506(7) . ? C11 Sr 2.851(4) . ? C12 C13 1.395(7) . ? C12 C17 1.515(6) . ? C12 Sr 2.838(4) . ? C13 C14 1.418(7) . ? C13 C18 1.515(7) . ? C13 Sr 2.830(4) . ? C14 C15 1.392(7) . ? C14 C19 1.505(7) . ? C14 Sr 2.826(4) . ? C15 C20 1.501(7) . ? C15 Sr 2.838(4) . ? C21 C22 1.395(6) . ? C21 C25 1.405(6) . ? C21 C26 1.507(6) . ? C21 Ga 2.357(4) . ? C22 C23 1.411(7) . ? C22 C27 1.513(7) . ? C22 Ga 2.330(4) . ? C23 C24 1.421(6) . ? C23 C28 1.506(6) . ? C23 Ga 2.320(4) . ? C24 C25 1.405(6) . ? C24 C29 1.496(7) . ? C24 Ga 2.322(4) . ? C25 C30 1.512(6) . ? C25 Ga 2.339(4) . ? C31 O 1.431(6) . ? C31 C32 1.505(8) . ? C32 C33 1.471(8) . ? C33 C34 1.466(7) . ? C34 O 1.430(6) . ? O Sr 2.532(3) . ? Sr Ga 3.4348(7) . ? 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 C1 C5 107.6(4) . . ? C2 C1 C6 125.8(4) . . ? C5 C1 C6 126.1(4) . . ? C2 C1 Sr 76.4(2) . . ? C5 C1 Sr 75.1(2) . . ? C6 C1 Sr 120.7(3) . . ? C1 C2 C3 108.1(4) . . ? C1 C2 C7 126.1(4) . . ? C3 C2 C7 125.5(4) . . ? C1 C2 Sr 74.8(2) . . ? C3 C2 Sr 76.0(2) . . ? C7 C2 Sr 121.0(3) . . ? C4 C3 C2 108.2(4) . . ? C4 C3 C8 125.7(4) . . ? C2 C3 C8 125.7(4) . . ? C4 C3 Sr 74.4(2) . . ? C2 C3 Sr 75.3(2) . . ? C8 C3 Sr 121.7(3) . . ? C5 C4 C3 107.7(4) . . ? C5 C4 C9 126.4(4) . . ? C3 C4 C9 125.6(4) . . ? C5 C4 Sr 75.3(2) . . ? C3 C4 Sr 76.9(2) . . ? C9 C4 Sr 119.1(3) . . ? C4 C5 C1 108.4(4) . . ? C4 C5 C10 126.2(5) . . ? C1 C5 C10 124.9(5) . . ? C4 C5 Sr 75.8(2) . . ? C1 C5 Sr 75.9(2) . . ? C10 C5 Sr 120.9(3) . . ? C12 C11 C15 108.0(4) . . ? C12 C11 C16 127.2(5) . . ? C15 C11 C16 124.6(5) . . ? C12 C11 Sr 75.3(2) . . ? C15 C11 Sr 75.3(2) . . ? C16 C11 Sr 119.3(3) . . ? C13 C12 C11 108.3(4) . . ? C13 C12 C17 124.9(5) . . ? C11 C12 C17 126.5(5) . . ? C13 C12 Sr 75.4(3) . . ? C11 C12 Sr 76.3(2) . . ? C17 C12 Sr 119.4(3) . . ? C12 C13 C14 107.7(4) . . ? C12 C13 C18 125.1(6) . . ? C14 C13 C18 126.7(6) . . ? C12 C13 Sr 76.1(2) . . ? C14 C13 Sr 75.3(3) . . ? C18 C13 Sr 120.5(3) . . ? C15 C14 C13 107.6(4) . . ? C15 C14 C19 125.8(6) . . ? C13 C14 C19 126.4(6) . . ? C15 C14 Sr 76.3(2) . . ? C13 C14 Sr 75.7(2) . . ? C19 C14 Sr 116.9(3) . . ? C14 C15 C11 108.4(4) . . ? C14 C15 C20 126.1(5) . . ? C11 C15 C20 124.9(5) . . ? C14 C15 Sr 75.3(2) . . ? C11 C15 Sr 76.3(2) . . ? C20 C15 Sr 121.9(3) . . ? C22 C21 C25 108.0(4) . . ? C22 C21 C26 126.9(5) . . ? C25 C21 C26 125.1(4) . . ? C22 C21 Ga 71.6(2) . . ? C25 C21 Ga 71.9(2) . . ? C26 C21 Ga 125.0(3) . . ? C21 C22 C23 108.5(4) . . ? C21 C22 C27 125.8(5) . . ? C23 C22 C27 125.5(5) . . ? C21 C22 Ga 73.7(2) . . ? C23 C22 Ga 71.9(2) . . ? C27 C22 Ga 124.0(3) . . ? C22 C23 C24 107.6(4) . . ? C22 C23 C28 126.4(5) . . ? C24 C23 C28 125.9(5) . . ? C22 C23 Ga 72.7(2) . . ? C24 C23 Ga 72.2(2) . . ? C28 C23 Ga 122.9(3) . . ? C25 C24 C23 107.3(4) . . ? C25 C24 C29 126.3(5) . . ? C23 C24 C29 126.2(5) . . ? C25 C24 Ga 73.1(2) . . ? C23 C24 Ga 72.1(2) . . ? C29 C24 Ga 124.4(4) . . ? C24 C25 C21 108.7(4) . . ? C24 C25 C30 124.5(4) . . ? C21 C25 C30 126.7(4) . . ? C24 C25 Ga 71.8(2) . . ? C21 C25 Ga 73.3(2) . . ? C30 C25 Ga 124.3(3) . . ? O C31 C32 104.8(4) . . ? C33 C32 C31 105.0(4) . . ? C34 C33 C32 106.5(5) . . ? O C34 C33 108.0(5) . . ? C34 O C31 107.5(4) . . ? C34 O Sr 122.5(3) . . ? C31 O Sr 129.6(3) . . ? O Sr C5 130.85(11) . . ? O Sr C4 106.27(12) . . ? C5 Sr C4 28.91(13) . . ? O Sr C14 129.56(12) . . ? C5 Sr C14 97.60(13) . . ? C4 Sr C14 114.19(15) . . ? O Sr C1 119.14(12) . . ? C5 Sr C1 28.99(13) . . ? C4 Sr C1 47.76(12) . . ? C14 Sr C1 110.25(13) . . ? O Sr C13 119.84(14) . . ? C5 Sr C13 93.82(13) . . ? C4 Sr C13 97.65(13) . . ? C14 Sr C13 29.03(14) . . ? C1 Sr C13 117.82(14) . . ? O Sr C15 104.33(13) . . ? C5 Sr C15 124.64(14) . . ? C4 Sr C15 142.25(14) . . ? C14 Sr C15 28.45(14) . . ? C1 Sr C15 128.86(13) . . ? C13 Sr C15 47.17(13) . . ? O Sr C12 91.48(13) . . ? C5 Sr C12 117.62(14) . . ? C4 Sr C12 110.49(13) . . ? C14 Sr C12 47.26(13) . . ? C1 Sr C12 144.93(14) . . ? C13 Sr C12 28.48(14) . . ? C15 Sr C12 46.99(11) . . ? O Sr C2 90.73(11) . . ? C5 Sr C2 47.42(12) . . ? C4 Sr C2 47.48(13) . . ? C14 Sr C2 139.01(12) . . ? C1 Sr C2 28.76(12) . . ? C13 Sr C2 141.02(13) . . ? C15 Sr C2 152.57(12) . . ? C12 Sr C2 157.29(12) . . ? O Sr C11 82.68(11) . . ? C5 Sr C11 140.51(13) . . ? C4 Sr C11 138.93(13) . . ? C14 Sr C11 47.00(13) . . ? C1 Sr C11 156.51(12) . . ? C13 Sr C11 46.94(13) . . ? C15 Sr C11 28.48(12) . . ? C12 Sr C11 28.44(13) . . ? C2 Sr C11 172.03(12) . . ? O Sr C3 83.58(11) . . ? C5 Sr C3 47.27(12) . . ? C4 Sr C3 28.71(12) . . ? C14 Sr C3 142.47(14) . . ? C1 Sr C3 47.35(12) . . ? C13 Sr C3 124.96(13) . . ? C15 Sr C3 170.89(14) . . ? C12 Sr C3 129.53(12) . . ? C2 Sr C3 28.62(12) . . ? C11 Sr C3 153.03(13) . . ? O Sr Ga 88.64(8) . . ? C5 Sr Ga 103.46(10) . . ? C4 Sr Ga 123.20(9) . . ? C14 Sr Ga 93.22(11) . . ? C1 Sr Ga 76.78(9) . . ? C13 Sr Ga 121.91(11) . . ? C15 Sr Ga 78.79(9) . . ? C12 Sr Ga 123.85(9) . . ? C2 Sr Ga 78.79(8) . . ? C11 Sr Ga 96.50(10) . . ? C3 Sr Ga 106.26(9) . . ? C23 Ga C24 35.67(16) . . ? C23 Ga C22 35.33(17) . . ? C24 Ga C22 58.86(16) . . ? C23 Ga C25 58.49(15) . . ? C24 Ga C25 35.09(15) . . ? C22 Ga C25 58.05(15) . . ? C23 Ga C21 58.28(15) . . ? C24 Ga C21 58.43(15) . . ? C22 Ga C21 34.64(16) . . ? C25 Ga C21 34.83(15) . . ? C23 Ga Sr 151.38(11) . . ? C24 Ga Sr 153.31(11) . . ? C22 Ga Sr 146.06(11) . . ? C25 Ga Sr 149.09(10) . . ? C21 Ga Sr 144.88(10) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 0.1(4) . . . . ? C6 C1 C2 C3 -172.4(4) . . . . ? Sr C1 C2 C3 69.4(3) . . . . ? C5 C1 C2 C7 173.2(4) . . . . ? C6 C1 C2 C7 0.7(7) . . . . ? Sr C1 C2 C7 -117.6(4) . . . . ? C5 C1 C2 Sr -69.3(3) . . . . ? C6 C1 C2 Sr 118.2(4) . . . . ? C1 C2 C3 C4 -0.9(5) . . . . ? C7 C2 C3 C4 -173.9(4) . . . . ? Sr C2 C3 C4 67.7(3) . . . . ? C1 C2 C3 C8 172.7(4) . . . . ? C7 C2 C3 C8 -0.4(7) . . . . ? Sr C2 C3 C8 -118.7(4) . . . . ? C1 C2 C3 Sr -68.6(3) . . . . ? C7 C2 C3 Sr 118.3(4) . . . . ? C2 C3 C4 C5 1.2(5) . . . . ? C8 C3 C4 C5 -172.4(4) . . . . ? Sr C3 C4 C5 69.6(3) . . . . ? C2 C3 C4 C9 175.1(4) . . . . ? C8 C3 C4 C9 1.5(7) . . . . ? Sr C3 C4 C9 -116.5(5) . . . . ? C2 C3 C4 Sr -68.4(3) . . . . ? C8 C3 C4 Sr 118.0(4) . . . . ? C3 C4 C5 C1 -1.2(5) . . . . ? C9 C4 C5 C1 -174.9(4) . . . . ? Sr C4 C5 C1 69.6(3) . . . . ? C3 C4 C5 C10 171.2(4) . . . . ? C9 C4 C5 C10 -2.6(7) . . . . ? Sr C4 C5 C10 -118.1(4) . . . . ? C3 C4 C5 Sr -70.8(3) . . . . ? C9 C4 C5 Sr 115.5(5) . . . . ? C2 C1 C5 C4 0.6(5) . . . . ? C6 C1 C5 C4 173.1(4) . . . . ? Sr C1 C5 C4 -69.5(3) . . . . ? C2 C1 C5 C10 -171.8(4) . . . . ? C6 C1 C5 C10 0.6(7) . . . . ? Sr C1 C5 C10 118.0(4) . . . . ? C2 C1 C5 Sr 70.2(3) . . . . ? C6 C1 C5 Sr -117.4(4) . . . . ? C15 C11 C12 C13 -0.5(5) . . . . ? C16 C11 C12 C13 174.8(4) . . . . ? Sr C11 C12 C13 -69.3(3) . . . . ? C15 C11 C12 C17 -174.6(4) . . . . ? C16 C11 C12 C17 0.8(7) . . . . ? Sr C11 C12 C17 116.6(5) . . . . ? C15 C11 C12 Sr 68.8(3) . . . . ? C16 C11 C12 Sr -115.8(4) . . . . ? C11 C12 C13 C14 0.6(5) . . . . ? C17 C12 C13 C14 174.8(4) . . . . ? Sr C12 C13 C14 -69.3(3) . . . . ? C11 C12 C13 C18 -172.4(4) . . . . ? C17 C12 C13 C18 1.8(7) . . . . ? Sr C12 C13 C18 117.8(5) . . . . ? C11 C12 C13 Sr 69.9(3) . . . . ? C17 C12 C13 Sr -115.9(5) . . . . ? C12 C13 C14 C15 -0.4(5) . . . . ? C18 C13 C14 C15 172.4(5) . . . . ? Sr C13 C14 C15 -70.2(3) . . . . ? C12 C13 C14 C19 -177.1(4) . . . . ? C18 C13 C14 C19 -4.3(8) . . . . ? Sr C13 C14 C19 113.1(5) . . . . ? C12 C13 C14 Sr 69.8(3) . . . . ? C18 C13 C14 Sr -117.4(5) . . . . ? C13 C14 C15 C11 0.0(5) . . . . ? C19 C14 C15 C11 176.7(4) . . . . ? Sr C14 C15 C11 -69.8(3) . . . . ? C13 C14 C15 C20 -171.3(4) . . . . ? C19 C14 C15 C20 5.4(8) . . . . ? Sr C14 C15 C20 118.9(5) . . . . ? C13 C14 C15 Sr 69.8(3) . . . . ? C19 C14 C15 Sr -113.5(5) . . . . ? C12 C11 C15 C14 0.3(5) . . . . ? C16 C11 C15 C14 -175.2(4) . . . . ? Sr C11 C15 C14 69.1(3) . . . . ? C12 C11 C15 C20 171.7(4) . . . . ? C16 C11 C15 C20 -3.8(7) . . . . ? Sr C11 C15 C20 -119.5(5) . . . . ? C12 C11 C15 Sr -68.8(3) . . . . ? C16 C11 C15 Sr 115.7(4) . . . . ? C25 C21 C22 C23 0.8(5) . . . . ? C26 C21 C22 C23 -175.6(4) . . . . ? Ga C21 C22 C23 64.0(3) . . . . ? C25 C21 C22 C27 176.4(4) . . . . ? C26 C21 C22 C27 0.0(7) . . . . ? Ga C21 C22 C27 -120.4(5) . . . . ? C25 C21 C22 Ga -63.2(3) . . . . ? C26 C21 C22 Ga 120.4(4) . . . . ? C21 C22 C23 C24 -0.9(5) . . . . ? C27 C22 C23 C24 -176.4(4) . . . . ? Ga C22 C23 C24 64.3(3) . . . . ? C21 C22 C23 C28 176.3(5) . . . . ? C27 C22 C23 C28 0.7(8) . . . . ? Ga C22 C23 C28 -118.5(5) . . . . ? C21 C22 C23 Ga -65.2(3) . . . . ? C27 C22 C23 Ga 119.3(4) . . . . ? C22 C23 C24 C25 0.6(5) . . . . ? C28 C23 C24 C25 -176.6(4) . . . . ? Ga C23 C24 C25 65.2(3) . . . . ? C22 C23 C24 C29 175.4(5) . . . . ? C28 C23 C24 C29 -1.7(8) . . . . ? Ga C23 C24 C29 -119.9(5) . . . . ? C22 C23 C24 Ga -64.6(3) . . . . ? C28 C23 C24 Ga 118.2(5) . . . . ? C23 C24 C25 C21 0.0(5) . . . . ? C29 C24 C25 C21 -174.9(5) . . . . ? Ga C24 C25 C21 64.4(3) . . . . ? C23 C24 C25 C30 176.0(4) . . . . ? C29 C24 C25 C30 1.1(8) . . . . ? Ga C24 C25 C30 -119.5(4) . . . . ? C23 C24 C25 Ga -64.5(3) . . . . ? C29 C24 C25 Ga 120.6(5) . . . . ? C22 C21 C25 C24 -0.5(5) . . . . ? C26 C21 C25 C24 176.0(4) . . . . ? Ga C21 C25 C24 -63.5(3) . . . . ? C22 C21 C25 C30 -176.4(4) . . . . ? C26 C21 C25 C30 0.1(7) . . . . ? Ga C21 C25 C30 120.6(4) . . . . ? C22 C21 C25 Ga 63.0(3) . . . . ? C26 C21 C25 Ga -120.5(4) . . . . ? O C31 C32 C33 -26.8(6) . . . . ? C31 C32 C33 C34 15.0(7) . . . . ? C32 C33 C34 O 2.3(8) . . . . ? C33 C34 O C31 -19.7(7) . . . . ? C33 C34 O Sr 153.5(4) . . . . ? C32 C31 O C34 28.7(6) . . . . ? C32 C31 O Sr -143.9(3) . . . . ? C34 O Sr C5 -88.6(4) . . . . ? C31 O Sr C5 83.0(5) . . . . ? C34 O Sr C4 -71.0(4) . . . . ? C31 O Sr C4 100.6(4) . . . . ? C34 O Sr C14 71.6(4) . . . . ? C31 O Sr C14 -116.8(4) . . . . ? C34 O Sr C1 -121.3(4) . . . . ? C31 O Sr C1 50.3(5) . . . . ? C34 O Sr C13 38.1(4) . . . . ? C31 O Sr C13 -150.3(4) . . . . ? C34 O Sr C15 86.6(4) . . . . ? C31 O Sr C15 -101.8(4) . . . . ? C34 O Sr C12 40.8(4) . . . . ? C31 O Sr C12 -147.6(4) . . . . ? C34 O Sr C2 -116.6(4) . . . . ? C31 O Sr C2 55.0(4) . . . . ? C34 O Sr C11 67.9(4) . . . . ? C31 O Sr C11 -120.4(4) . . . . ? C34 O Sr C3 -88.8(4) . . . . ? C31 O Sr C3 82.8(4) . . . . ? C34 O Sr Ga 164.7(4) . . . . ? C31 O Sr Ga -23.7(4) . . . . ? C4 C5 Sr O 36.9(3) . . . . ? C1 C5 Sr O -76.6(3) . . . . ? C10 C5 Sr O 160.9(4) . . . . ? C1 C5 Sr C4 -113.5(4) . . . . ? C10 C5 Sr C4 124.0(6) . . . . ? C4 C5 Sr C14 -127.8(3) . . . . ? C1 C5 Sr C14 118.7(3) . . . . ? C10 C5 Sr C14 -3.8(4) . . . . ? C4 C5 Sr C1 113.5(4) . . . . ? C10 C5 Sr C1 -122.5(5) . . . . ? C4 C5 Sr C13 -98.9(3) . . . . ? C1 C5 Sr C13 147.6(3) . . . . ? C10 C5 Sr C13 25.1(4) . . . . ? C4 C5 Sr C15 -137.5(2) . . . . ? C1 C5 Sr C15 109.1(3) . . . . ? C10 C5 Sr C15 -13.4(5) . . . . ? C4 C5 Sr C12 -82.5(3) . . . . ? C1 C5 Sr C12 164.0(2) . . . . ? C10 C5 Sr C12 41.5(5) . . . . ? C4 C5 Sr C2 76.4(3) . . . . ? C1 C5 Sr C2 -37.1(2) . . . . ? C10 C5 Sr C2 -159.6(5) . . . . ? C4 C5 Sr C11 -104.8(3) . . . . ? C1 C5 Sr C11 141.8(3) . . . . ? C10 C5 Sr C11 19.3(5) . . . . ? C4 C5 Sr C3 37.1(2) . . . . ? C1 C5 Sr C3 -76.3(3) . . . . ? C10 C5 Sr C3 161.2(5) . . . . ? C4 C5 Sr Ga 137.0(2) . . . . ? C1 C5 Sr Ga 23.5(3) . . . . ? C10 C5 Sr Ga -99.0(4) . . . . ? C5 C4 Sr O -151.8(3) . . . . ? C3 C4 Sr O -39.2(3) . . . . ? C9 C4 Sr O 84.5(4) . . . . ? C3 C4 Sr C5 112.6(4) . . . . ? C9 C4 Sr C5 -123.7(5) . . . . ? C5 C4 Sr C14 59.1(3) . . . . ? C3 C4 Sr C14 171.7(2) . . . . ? C9 C4 Sr C14 -64.6(4) . . . . ? C5 C4 Sr C1 -36.9(2) . . . . ? C3 C4 Sr C1 75.7(3) . . . . ? C9 C4 Sr C1 -160.6(5) . . . . ? C5 C4 Sr C13 84.0(3) . . . . ? C3 C4 Sr C13 -163.4(3) . . . . ? C9 C4 Sr C13 -39.7(4) . . . . ? C5 C4 Sr C15 65.3(3) . . . . ? C3 C4 Sr C15 177.9(2) . . . . ? C9 C4 Sr C15 -58.4(5) . . . . ? C5 C4 Sr C12 110.3(3) . . . . ? C3 C4 Sr C12 -137.1(3) . . . . ? C9 C4 Sr C12 -13.4(4) . . . . ? C5 C4 Sr C2 -76.2(3) . . . . ? C3 C4 Sr C2 36.4(2) . . . . ? C9 C4 Sr C2 160.1(5) . . . . ? C5 C4 Sr C11 110.6(3) . . . . ? C3 C4 Sr C11 -136.8(3) . . . . ? C9 C4 Sr C11 -13.1(5) . . . . ? C5 C4 Sr C3 -112.6(4) . . . . ? C9 C4 Sr C3 123.7(5) . . . . ? C5 C4 Sr Ga -52.5(3) . . . . ? C3 C4 Sr Ga 60.1(3) . . . . ? C9 C4 Sr Ga -176.2(3) . . . . ? C15 C14 Sr O 31.7(3) . . . . ? C13 C14 Sr O -80.9(3) . . . . ? C19 C14 Sr O 155.2(5) . . . . ? C15 C14 Sr C5 -163.2(3) . . . . ? C13 C14 Sr C5 84.2(3) . . . . ? C19 C14 Sr C5 -39.7(5) . . . . ? C15 C14 Sr C4 172.0(3) . . . . ? C13 C14 Sr C4 59.4(3) . . . . ? C19 C14 Sr C4 -64.5(5) . . . . ? C15 C14 Sr C1 -136.3(3) . . . . ? C13 C14 Sr C1 111.1(3) . . . . ? C19 C14 Sr C1 -12.8(5) . . . . ? C15 C14 Sr C13 112.6(4) . . . . ? C19 C14 Sr C13 -123.9(6) . . . . ? C13 C14 Sr C15 -112.6(4) . . . . ? C19 C14 Sr C15 123.5(6) . . . . ? C15 C14 Sr C12 75.9(3) . . . . ? C13 C14 Sr C12 -36.7(3) . . . . ? C19 C14 Sr C12 -160.6(6) . . . . ? C15 C14 Sr C2 -135.8(2) . . . . ? C13 C14 Sr C2 111.6(3) . . . . ? C19 C14 Sr C2 -12.3(6) . . . . ? C15 C14 Sr C11 36.7(2) . . . . ? C13 C14 Sr C11 -75.9(3) . . . . ? C19 C14 Sr C11 160.2(6) . . . . ? C15 C14 Sr C3 178.6(2) . . . . ? C13 C14 Sr C3 66.0(3) . . . . ? C19 C14 Sr C3 -57.9(6) . . . . ? C15 C14 Sr Ga -59.2(3) . . . . ? C13 C14 Sr Ga -171.8(3) . . . . ? C19 C14 Sr Ga 64.3(5) . . . . ? C2 C1 Sr O 9.9(3) . . . . ? C5 C1 Sr O 122.6(3) . . . . ? C6 C1 Sr O -113.9(4) . . . . ? C2 C1 Sr C5 -112.7(4) . . . . ? C6 C1 Sr C5 123.5(5) . . . . ? C2 C1 Sr C4 -75.9(3) . . . . ? C5 C1 Sr C4 36.8(2) . . . . ? C6 C1 Sr C4 160.3(5) . . . . ? C2 C1 Sr C14 179.3(2) . . . . ? C5 C1 Sr C14 -68.0(3) . . . . ? C6 C1 Sr C14 55.5(4) . . . . ? C2 C1 Sr C13 -149.9(2) . . . . ? C5 C1 Sr C13 -37.2(3) . . . . ? C6 C1 Sr C13 86.3(4) . . . . ? C2 C1 Sr C15 154.3(2) . . . . ? C5 C1 Sr C15 -93.0(3) . . . . ? C6 C1 Sr C15 30.5(5) . . . . ? C2 C1 Sr C12 -137.9(3) . . . . ? C5 C1 Sr C12 -25.1(4) . . . . ? C6 C1 Sr C12 98.4(4) . . . . ? C5 C1 Sr C2 112.7(4) . . . . ? C6 C1 Sr C2 -123.8(5) . . . . ? C2 C1 Sr C11 166.3(3) . . . . ? C5 C1 Sr C11 -80.9(4) . . . . ? C6 C1 Sr C11 42.5(6) . . . . ? C2 C1 Sr C3 -36.7(2) . . . . ? C5 C1 Sr C3 76.1(3) . . . . ? C6 C1 Sr C3 -160.5(5) . . . . ? C2 C1 Sr Ga 90.7(2) . . . . ? C5 C1 Sr Ga -156.5(3) . . . . ? C6 C1 Sr Ga -33.0(4) . . . . ? C12 C13 Sr O 5.8(3) . . . . ? C14 C13 Sr O 118.6(3) . . . . ? C18 C13 Sr O -117.1(6) . . . . ? C12 C13 Sr C5 148.3(3) . . . . ? C14 C13 Sr C5 -98.8(3) . . . . ? C18 C13 Sr C5 25.5(6) . . . . ? C12 C13 Sr C4 119.5(3) . . . . ? C14 C13 Sr C4 -127.6(3) . . . . ? C18 C13 Sr C4 -3.3(6) . . . . ? C12 C13 Sr C14 -112.9(4) . . . . ? C18 C13 Sr C14 124.3(7) . . . . ? C12 C13 Sr C1 165.4(2) . . . . ? C14 C13 Sr C1 -81.7(3) . . . . ? C18 C13 Sr C1 42.6(6) . . . . ? C12 C13 Sr C15 -76.0(3) . . . . ? C14 C13 Sr C15 36.9(3) . . . . ? C18 C13 Sr C15 161.1(7) . . . . ? C14 C13 Sr C12 112.9(4) . . . . ? C18 C13 Sr C12 -122.8(7) . . . . ? C12 C13 Sr C2 142.9(3) . . . . ? C14 C13 Sr C2 -104.3(3) . . . . ? C18 C13 Sr C2 20.0(7) . . . . ? C12 C13 Sr C11 -36.7(2) . . . . ? C14 C13 Sr C11 76.1(3) . . . . ? C18 C13 Sr C11 -159.6(6) . . . . ? C12 C13 Sr C3 109.9(3) . . . . ? C14 C13 Sr C3 -137.2(3) . . . . ? C18 C13 Sr C3 -13.0(6) . . . . ? C12 C13 Sr Ga -103.2(3) . . . . ? C14 C13 Sr Ga 9.7(3) . . . . ? C18 C13 Sr Ga 134.0(5) . . . . ? C14 C15 Sr O -155.3(3) . . . . ? C11 C15 Sr O -41.7(3) . . . . ? C20 C15 Sr O 81.1(5) . . . . ? C14 C15 Sr C5 20.3(3) . . . . ? C11 C15 Sr C5 133.9(3) . . . . ? C20 C15 Sr C5 -103.3(5) . . . . ? C14 C15 Sr C4 -11.9(4) . . . . ? C11 C15 Sr C4 101.6(3) . . . . ? C20 C15 Sr C4 -135.6(5) . . . . ? C11 C15 Sr C14 113.6(4) . . . . ? C20 C15 Sr C14 -123.6(6) . . . . ? C14 C15 Sr C1 56.4(3) . . . . ? C11 C15 Sr C1 169.9(3) . . . . ? C20 C15 Sr C1 -67.3(5) . . . . ? C14 C15 Sr C13 -37.7(3) . . . . ? C11 C15 Sr C13 75.9(3) . . . . ? C20 C15 Sr C13 -161.3(6) . . . . ? C14 C15 Sr C12 -76.9(3) . . . . ? C11 C15 Sr C12 36.7(3) . . . . ? C20 C15 Sr C12 159.5(6) . . . . ? C14 C15 Sr C2 83.3(4) . . . . ? C11 C15 Sr C2 -163.1(3) . . . . ? C20 C15 Sr C2 -40.3(6) . . . . ? C14 C15 Sr C11 -113.6(4) . . . . ? C20 C15 Sr C11 122.8(6) . . . . ? C14 C15 Sr C3 -5.5(9) . . . . ? C11 C15 Sr C3 108.1(8) . . . . ? C20 C15 Sr C3 -129.1(8) . . . . ? C14 C15 Sr Ga 119.1(3) . . . . ? C11 C15 Sr Ga -127.4(3) . . . . ? C20 C15 Sr Ga -4.6(5) . . . . ? C13 C12 Sr O -175.0(3) . . . . ? C11 C12 Sr O 71.6(3) . . . . ? C17 C12 Sr O -52.8(5) . . . . ? C13 C12 Sr C5 -36.2(3) . . . . ? C11 C12 Sr C5 -149.6(3) . . . . ? C17 C12 Sr C5 86.0(5) . . . . ? C13 C12 Sr C4 -67.0(3) . . . . ? C11 C12 Sr C4 179.6(3) . . . . ? C17 C12 Sr C4 55.2(5) . . . . ? C13 C12 Sr C14 37.5(3) . . . . ? C11 C12 Sr C14 -75.9(3) . . . . ? C17 C12 Sr C14 159.7(6) . . . . ? C13 C12 Sr C1 -22.8(4) . . . . ? C11 C12 Sr C1 -136.2(3) . . . . ? C17 C12 Sr C1 99.4(5) . . . . ? C11 C12 Sr C13 -113.4(4) . . . . ? C17 C12 Sr C13 122.2(6) . . . . ? C13 C12 Sr C15 76.7(3) . . . . ? C11 C12 Sr C15 -36.7(2) . . . . ? C17 C12 Sr C15 -161.1(6) . . . . ? C13 C12 Sr C2 -79.5(4) . . . . ? C11 C12 Sr C2 167.1(3) . . . . ? C17 C12 Sr C2 42.7(7) . . . . ? C13 C12 Sr C11 113.4(4) . . . . ? C17 C12 Sr C11 -124.4(6) . . . . ? C13 C12 Sr C3 -92.1(3) . . . . ? C11 C12 Sr C3 154.5(2) . . . . ? C17 C12 Sr C3 30.1(6) . . . . ? C13 C12 Sr Ga 95.7(3) . . . . ? C11 C12 Sr Ga -17.7(3) . . . . ? C17 C12 Sr Ga -142.2(5) . . . . ? C1 C2 Sr O -171.4(2) . . . . ? C3 C2 Sr O 75.1(3) . . . . ? C7 C2 Sr O -48.1(4) . . . . ? C1 C2 Sr C5 37.4(2) . . . . ? C3 C2 Sr C5 -76.1(3) . . . . ? C7 C2 Sr C5 160.7(4) . . . . ? C1 C2 Sr C4 77.0(3) . . . . ? C3 C2 Sr C4 -36.5(2) . . . . ? C7 C2 Sr C4 -159.7(4) . . . . ? C1 C2 Sr C14 -1.0(3) . . . . ? C3 C2 Sr C14 -114.5(3) . . . . ? C7 C2 Sr C14 122.3(4) . . . . ? C3 C2 Sr C1 -113.5(4) . . . . ? C7 C2 Sr C1 123.3(5) . . . . ? C1 C2 Sr C13 44.8(4) . . . . ? C3 C2 Sr C13 -68.7(4) . . . . ? C7 C2 Sr C13 168.1(4) . . . . ? C1 C2 Sr C15 -47.2(4) . . . . ? C3 C2 Sr C15 -160.7(3) . . . . ? C7 C2 Sr C15 76.1(5) . . . . ? C1 C2 Sr C12 93.0(4) . . . . ? C3 C2 Sr C12 -20.5(5) . . . . ? C7 C2 Sr C12 -143.7(4) . . . . ? C1 C2 Sr C11 -137.2(9) . . . . ? C3 C2 Sr C11 109.3(9) . . . . ? C7 C2 Sr C11 -14.0(11) . . . . ? C1 C2 Sr C3 113.5(4) . . . . ? C7 C2 Sr C3 -123.2(5) . . . . ? C1 C2 Sr Ga -82.9(2) . . . . ? C3 C2 Sr Ga 163.6(3) . . . . ? C7 C2 Sr Ga 40.4(3) . . . . ? C12 C11 Sr O -107.0(3) . . . . ? C15 C11 Sr O 139.5(3) . . . . ? C16 C11 Sr O 17.8(4) . . . . ? C12 C11 Sr C5 44.8(4) . . . . ? C15 C11 Sr C5 -68.8(4) . . . . ? C16 C11 Sr C5 169.6(4) . . . . ? C12 C11 Sr C4 -0.6(4) . . . . ? C15 C11 Sr C4 -114.1(3) . . . . ? C16 C11 Sr C4 124.2(4) . . . . ? C12 C11 Sr C14 76.9(3) . . . . ? C15 C11 Sr C14 -36.7(3) . . . . ? C16 C11 Sr C14 -158.3(5) . . . . ? C12 C11 Sr C1 93.6(4) . . . . ? C15 C11 Sr C1 -19.9(5) . . . . ? C16 C11 Sr C1 -141.6(4) . . . . ? C12 C11 Sr C13 36.8(3) . . . . ? C15 C11 Sr C13 -76.8(3) . . . . ? C16 C11 Sr C13 161.6(5) . . . . ? C12 C11 Sr C15 113.6(4) . . . . ? C16 C11 Sr C15 -121.7(6) . . . . ? C15 C11 Sr C12 -113.6(4) . . . . ? C16 C11 Sr C12 124.8(6) . . . . ? C12 C11 Sr C2 -141.5(9) . . . . ? C15 C11 Sr C2 105.0(9) . . . . ? C16 C11 Sr C2 -16.7(12) . . . . ? C12 C11 Sr C3 -47.0(4) . . . . ? C15 C11 Sr C3 -160.6(3) . . . . ? C16 C11 Sr C3 77.7(5) . . . . ? C12 C11 Sr Ga 165.2(3) . . . . ? C15 C11 Sr Ga 51.7(3) . . . . ? C16 C11 Sr Ga -70.0(4) . . . . ? C4 C3 Sr O 142.4(3) . . . . ? C2 C3 Sr O -103.5(3) . . . . ? C8 C3 Sr O 19.7(4) . . . . ? C4 C3 Sr C5 -37.4(3) . . . . ? C2 C3 Sr C5 76.7(3) . . . . ? C8 C3 Sr C5 -160.1(4) . . . . ? C2 C3 Sr C4 114.1(4) . . . . ? C8 C3 Sr C4 -122.7(5) . . . . ? C4 C3 Sr C14 -12.5(4) . . . . ? C2 C3 Sr C14 101.6(3) . . . . ? C8 C3 Sr C14 -135.2(4) . . . . ? C4 C3 Sr C1 -77.2(3) . . . . ? C2 C3 Sr C1 36.9(2) . . . . ? C8 C3 Sr C1 160.1(4) . . . . ? C4 C3 Sr C13 20.2(3) . . . . ? C2 C3 Sr C13 134.3(3) . . . . ? C8 C3 Sr C13 -102.4(4) . . . . ? C4 C3 Sr C15 -8.2(9) . . . . ? C2 C3 Sr C15 105.9(8) . . . . ? C8 C3 Sr C15 -130.9(7) . . . . ? C4 C3 Sr C12 55.8(3) . . . . ? C2 C3 Sr C12 169.9(2) . . . . ? C8 C3 Sr C12 -66.9(4) . . . . ? C4 C3 Sr C2 -114.1(4) . . . . ? C8 C3 Sr C2 123.2(5) . . . . ? C4 C3 Sr C11 82.7(4) . . . . ? C2 C3 Sr C11 -163.2(3) . . . . ? C8 C3 Sr C11 -40.0(5) . . . . ? C4 C3 Sr Ga -130.9(2) . . . . ? C2 C3 Sr Ga -16.8(3) . . . . ? C8 C3 Sr Ga 106.4(4) . . . . ? C22 C23 Ga C24 115.6(4) . . . . ? C28 C23 Ga C24 -121.8(6) . . . . ? C24 C23 Ga C22 -115.6(4) . . . . ? C28 C23 Ga C22 122.6(6) . . . . ? C22 C23 Ga C25 78.0(3) . . . . ? C24 C23 Ga C25 -37.6(2) . . . . ? C28 C23 Ga C25 -159.4(6) . . . . ? C22 C23 Ga C21 36.8(2) . . . . ? C24 C23 Ga C21 -78.8(3) . . . . ? C28 C23 Ga C21 159.5(6) . . . . ? C22 C23 Ga Sr -114.2(3) . . . . ? C24 C23 Ga Sr 130.2(3) . . . . ? C28 C23 Ga Sr 8.4(7) . . . . ? C25 C24 Ga C23 -115.1(4) . . . . ? C29 C24 Ga C23 122.1(6) . . . . ? C25 C24 Ga C22 -77.5(3) . . . . ? C23 C24 Ga C22 37.5(3) . . . . ? C29 C24 Ga C22 159.6(5) . . . . ? C23 C24 Ga C25 115.1(4) . . . . ? C29 C24 Ga C25 -122.8(6) . . . . ? C25 C24 Ga C21 -36.7(2) . . . . ? C23 C24 Ga C21 78.3(3) . . . . ? C29 C24 Ga C21 -159.6(5) . . . . ? C25 C24 Ga Sr 119.4(3) . . . . ? C23 C24 Ga Sr -125.5(3) . . . . ? C29 C24 Ga Sr -3.4(6) . . . . ? C21 C22 Ga C23 116.3(4) . . . . ? C27 C22 Ga C23 -121.2(6) . . . . ? C21 C22 Ga C24 78.4(3) . . . . ? C23 C22 Ga C24 -37.9(2) . . . . ? C27 C22 Ga C24 -159.1(6) . . . . ? C21 C22 Ga C25 36.9(2) . . . . ? C23 C22 Ga C25 -79.3(3) . . . . ? C27 C22 Ga C25 159.5(6) . . . . ? C23 C22 Ga C21 -116.3(4) . . . . ? C27 C22 Ga C21 122.6(6) . . . . ? C21 C22 Ga Sr -115.2(2) . . . . ? C23 C22 Ga Sr 128.5(2) . . . . ? C27 C22 Ga Sr 7.3(6) . . . . ? C24 C25 Ga C23 38.3(3) . . . . ? C21 C25 Ga C23 -78.5(3) . . . . ? C30 C25 Ga C23 158.1(5) . . . . ? C21 C25 Ga C24 -116.8(4) . . . . ? C30 C25 Ga C24 119.8(5) . . . . ? C24 C25 Ga C22 80.1(3) . . . . ? C21 C25 Ga C22 -36.7(3) . . . . ? C30 C25 Ga C22 -160.1(5) . . . . ? C24 C25 Ga C21 116.8(4) . . . . ? C30 C25 Ga C21 -123.4(5) . . . . ? C24 C25 Ga Sr -130.4(2) . . . . ? C21 C25 Ga Sr 112.8(3) . . . . ? C30 C25 Ga Sr -10.6(5) . . . . ? C22 C21 Ga C23 -37.6(3) . . . . ? C25 C21 Ga C23 79.2(3) . . . . ? C26 C21 Ga C23 -160.2(5) . . . . ? C22 C21 Ga C24 -79.7(3) . . . . ? C25 C21 Ga C24 37.0(2) . . . . ? C26 C21 Ga C24 157.6(5) . . . . ? C25 C21 Ga C22 116.8(4) . . . . ? C26 C21 Ga C22 -122.7(5) . . . . ? C22 C21 Ga C25 -116.8(4) . . . . ? C26 C21 Ga C25 120.6(5) . . . . ? C22 C21 Ga Sr 118.6(3) . . . . ? C25 C21 Ga Sr -124.6(2) . . . . ? C26 C21 Ga Sr -4.0(5) . . . . ? O Sr Ga C23 -71.8(3) . . . . ? C5 Sr Ga C23 156.4(3) . . . . ? C4 Sr Ga C23 179.6(3) . . . . ? C14 Sr Ga C23 57.8(3) . . . . ? C1 Sr Ga C23 167.8(3) . . . . ? C13 Sr Ga C23 53.1(3) . . . . ? C15 Sr Ga C23 33.1(3) . . . . ? C12 Sr Ga C23 19.1(3) . . . . ? C2 Sr Ga C23 -162.8(3) . . . . ? C11 Sr Ga C23 10.7(3) . . . . ? C3 Sr Ga C23 -154.7(3) . . . . ? O Sr Ga C24 10.7(3) . . . . ? C5 Sr Ga C24 -121.1(3) . . . . ? C4 Sr Ga C24 -97.9(3) . . . . ? C14 Sr Ga C24 140.3(3) . . . . ? C1 Sr Ga C24 -109.7(3) . . . . ? C13 Sr Ga C24 135.6(3) . . . . ? C15 Sr Ga C24 115.6(3) . . . . ? C12 Sr Ga C24 101.6(3) . . . . ? C2 Sr Ga C24 -80.3(3) . . . . ? C11 Sr Ga C24 93.2(3) . . . . ? C3 Sr Ga C24 -72.2(3) . . . . ? O Sr Ga C22 -142.7(2) . . . . ? C5 Sr Ga C22 85.5(2) . . . . ? C4 Sr Ga C22 108.7(3) . . . . ? C14 Sr Ga C22 -13.1(2) . . . . ? C1 Sr Ga C22 96.9(2) . . . . ? C13 Sr Ga C22 -17.8(3) . . . . ? C15 Sr Ga C22 -37.8(2) . . . . ? C12 Sr Ga C22 -51.8(3) . . . . ? C2 Sr Ga C22 126.3(2) . . . . ? C11 Sr Ga C22 -60.2(2) . . . . ? C3 Sr Ga C22 134.4(2) . . . . ? O Sr Ga C25 87.8(2) . . . . ? C5 Sr Ga C25 -44.1(2) . . . . ? C4 Sr Ga C25 -20.9(2) . . . . ? C14 Sr Ga C25 -142.7(2) . . . . ? C1 Sr Ga C25 -32.6(2) . . . . ? C13 Sr Ga C25 -147.4(3) . . . . ? C15 Sr Ga C25 -167.3(2) . . . . ? C12 Sr Ga C25 178.6(2) . . . . ? C2 Sr Ga C25 -3.2(2) . . . . ? C11 Sr Ga C25 170.2(2) . . . . ? C3 Sr Ga C25 4.9(2) . . . . ? O Sr Ga C21 154.0(2) . . . . ? C5 Sr Ga C21 22.2(2) . . . . ? C4 Sr Ga C21 45.4(2) . . . . ? C14 Sr Ga C21 -76.4(2) . . . . ? C1 Sr Ga C21 33.6(2) . . . . ? C13 Sr Ga C21 -81.1(2) . . . . ? C15 Sr Ga C21 -101.1(2) . . . . ? C12 Sr Ga C21 -115.1(2) . . . . ? C2 Sr Ga C21 63.0(2) . . . . ? C11 Sr Ga C21 -123.5(2) . . . . ? C3 Sr Ga C21 71.1(2) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.416 _refine_diff_density_min -0.357 _refine_diff_density_rms 0.064 #============================================================================== data_3 _database_code_depnum_ccdc_archive 'CCDC 619736' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H60 Ba Ga2' _chemical_formula_weight 817.66 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' Ga Ga 0.2307 1.6083 '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/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.6734(7) _cell_length_b 15.8658(10) _cell_length_c 16.4646(7) _cell_angle_alpha 90.00 _cell_angle_beta 99.145(4) _cell_angle_gamma 90.00 _cell_volume 4042.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.305 _exptl_crystal_size_mid 0.266 _exptl_crystal_size_min 0.242 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1672 _exptl_absorpt_coefficient_mu 2.310 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.5990 _exptl_absorpt_correction_T_max 0.6379 _exptl_absorpt_process_details ? _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 25290 _diffrn_reflns_av_R_equivalents 0.0452 _diffrn_reflns_av_sigmaI/netI 0.0545 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.82 _diffrn_reflns_theta_max 27.50 _reflns_number_total 9229 _reflns_number_gt 6468 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'STOE X-AREA' _computing_cell_refinement 'STOE X-AREA' _computing_data_reduction 'STOE X-RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond2.1e _computing_publication_material ? _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^)+(0.0538P)^2^+0.0000P] 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 9229 _refine_ls_number_parameters 398 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.0992 _refine_ls_wR_factor_gt 0.0912 _refine_ls_goodness_of_fit_ref 0.969 _refine_ls_restrained_S_all 0.969 _refine_ls_shift/su_max 0.092 _refine_ls_shift/su_mean 0.003 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 C1 C 0.7446(3) 0.0565(3) 0.1521(2) 0.0470(11) Uani 1 1 d . . . C2 C 0.7756(3) -0.0160(3) 0.1163(3) 0.0491(11) Uani 1 1 d . . . C3 C 0.8634(3) -0.0025(3) 0.1129(2) 0.0459(11) Uani 1 1 d . . . C4 C 0.8875(3) 0.0770(3) 0.1464(2) 0.0439(10) Uani 1 1 d . . . C5 C 0.8137(3) 0.1139(3) 0.1711(2) 0.0468(10) Uani 1 1 d . . . C6 C 0.6541(4) 0.0693(5) 0.1707(4) 0.085(2) Uani 1 1 d . . . H6A H 0.6143 0.0314 0.1363 0.128 Uiso 1 1 calc R . . H6B H 0.6364 0.1278 0.1590 0.128 Uiso 1 1 calc R . . H6C H 0.6531 0.0569 0.2289 0.128 Uiso 1 1 calc R . . C7 C 0.7265(5) -0.0959(4) 0.0955(4) 0.0810(19) Uani 1 1 d . . . H7A H 0.7428 -0.1202 0.0454 0.122 Uiso 1 1 calc R . . H7B H 0.6644 -0.0839 0.0864 0.122 Uiso 1 1 calc R . . H7C H 0.7402 -0.1360 0.1410 0.122 Uiso 1 1 calc R . . C8 C 0.9228(4) -0.0648(4) 0.0807(3) 0.0671(15) Uani 1 1 d . . . H8A H 0.9709 -0.0346 0.0626 0.101 Uiso 1 1 calc R . . H8B H 0.8906 -0.0958 0.0342 0.101 Uiso 1 1 calc R . . H8C H 0.9454 -0.1045 0.1245 0.101 Uiso 1 1 calc R . . C9 C 0.9776(3) 0.1128(4) 0.1594(3) 0.0699(16) Uani 1 1 d . . . H9A H 1.0133 0.0828 0.2045 0.105 Uiso 1 1 calc R . . H9B H 0.9754 0.1728 0.1731 0.105 Uiso 1 1 calc R . . H9C H 1.0027 0.1061 0.1089 0.105 Uiso 1 1 calc R . . C10 C 0.8091(4) 0.1969(4) 0.2136(3) 0.0699(16) Uani 1 1 d . . . H10A H 0.7512 0.2209 0.1983 0.105 Uiso 1 1 calc R . . H10B H 0.8520 0.2356 0.1970 0.105 Uiso 1 1 calc R . . H10C H 0.8212 0.1886 0.2733 0.105 Uiso 1 1 calc R . . C11 C 0.6250(3) 0.1087(3) -0.1461(3) 0.0468(10) Uani 1 1 d . . . C12 C 0.6500(3) 0.0244(3) -0.1354(3) 0.0484(11) Uani 1 1 d . . . C13 C 0.7293(3) 0.0145(3) -0.1631(3) 0.0513(12) Uani 1 1 d . . . C14 C 0.7539(3) 0.0921(4) -0.1908(2) 0.0538(13) Uani 1 1 d . . . C15 C 0.6889(3) 0.1516(3) -0.1800(2) 0.0480(11) Uani 1 1 d . . . C16 C 0.5406(4) 0.1436(5) -0.1289(4) 0.0809(19) Uani 1 1 d . . . H16A H 0.5389 0.2045 -0.1387 0.121 Uiso 1 1 calc R . . H16B H 0.5349 0.1325 -0.0714 0.121 Uiso 1 1 calc R . . H16C H 0.4929 0.1165 -0.1652 0.121 Uiso 1 1 calc R . . C17 C 0.5963(4) -0.0441(4) -0.1034(4) 0.0833(19) Uani 1 1 d . . . H17A H 0.5437 -0.0539 -0.1432 0.125 Uiso 1 1 calc R . . H17B H 0.5804 -0.0264 -0.0507 0.125 Uiso 1 1 calc R . . H17C H 0.6300 -0.0963 -0.0955 0.125 Uiso 1 1 calc R . . C18 C 0.7779(4) -0.0682(4) -0.1650(4) 0.093(2) Uani 1 1 d . . . H18A H 0.8002 -0.0729 -0.2172 0.140 Uiso 1 1 calc R . . H18B H 0.7387 -0.1153 -0.1599 0.140 Uiso 1 1 calc R . . H18C H 0.8262 -0.0697 -0.1192 0.140 Uiso 1 1 calc R . . C19 C 0.8335(4) 0.1091(6) -0.2296(3) 0.096(3) Uani 1 1 d . . . H19A H 0.8854 0.0973 -0.1895 0.144 Uiso 1 1 calc R . . H19B H 0.8338 0.1682 -0.2466 0.144 Uiso 1 1 calc R . . H19C H 0.8329 0.0726 -0.2777 0.144 Uiso 1 1 calc R . . C20 C 0.6904(5) 0.2440(4) -0.2003(3) 0.080(2) Uani 1 1 d . . . H20A H 0.6316 0.2632 -0.2213 0.120 Uiso 1 1 calc R . . H20B H 0.7274 0.2532 -0.2421 0.120 Uiso 1 1 calc R . . H20C H 0.7132 0.2758 -0.1505 0.120 Uiso 1 1 calc R . . C21A C 0.5130(7) 0.3398(7) 0.0302(9) 0.054(3) Uiso 0.50 1 d P A 1 C22A C 0.5611(8) 0.3576(7) 0.1089(7) 0.047(2) Uiso 0.50 1 d P A 1 C23A C 0.6224(7) 0.4190(7) 0.0971(6) 0.036(2) Uiso 0.50 1 d P A 1 C24A C 0.6142(7) 0.4426(6) 0.0122(6) 0.039(2) Uiso 0.50 1 d P A 1 C25A C 0.5449(6) 0.3929(6) -0.0286(5) 0.0321(17) Uiso 0.50 1 d P A 1 C21B C 0.5227(6) 0.3680(7) -0.0122(6) 0.037(2) Uiso 0.50 1 d P A 2 C22B C 0.5253(6) 0.3366(6) 0.0673(7) 0.039(2) Uiso 0.50 1 d P A 2 C23B C 0.5909(8) 0.3790(8) 0.1200(5) 0.041(2) Uiso 0.50 1 d P A 2 C24B C 0.6328(7) 0.4388(8) 0.0763(8) 0.050(3) Uiso 0.50 1 d P A 2 C25B C 0.5896(8) 0.4308(7) -0.0072(6) 0.041(2) Uiso 0.50 1 d P A 2 C26A C 0.4371(14) 0.2829(14) 0.0163(13) 0.140(7) Uiso 0.50 1 d P A 1 H26A H 0.4531 0.2278 0.0409 0.210 Uiso 0.50 1 calc PR A 1 H26B H 0.4178 0.2762 -0.0430 0.210 Uiso 0.50 1 calc PR A 1 H26C H 0.3902 0.3071 0.0417 0.210 Uiso 0.50 1 calc PR A 1 C27A C 0.5533(12) 0.3241(11) 0.1910(9) 0.103(5) Uiso 0.50 1 d P A 1 H27A H 0.6110 0.3156 0.2227 0.155 Uiso 0.50 1 calc PR A 1 H27B H 0.5224 0.2702 0.1850 0.155 Uiso 0.50 1 calc PR A 1 H27C H 0.5212 0.3643 0.2199 0.155 Uiso 0.50 1 calc PR A 1 C28A C 0.6904(8) 0.4642(8) 0.1600(7) 0.068(3) Uiso 0.50 1 d P A 1 H28A H 0.6614 0.4956 0.1990 0.101 Uiso 0.50 1 calc PR A 1 H28B H 0.7237 0.5033 0.1311 0.101 Uiso 0.50 1 calc PR A 1 H28C H 0.7295 0.4224 0.1898 0.101 Uiso 0.50 1 calc PR A 1 C29A C 0.6556(9) 0.5085(9) -0.0317(8) 0.080(4) Uiso 0.50 1 d P A 1 H29A H 0.6115 0.5482 -0.0575 0.120 Uiso 0.50 1 calc PR A 1 H29B H 0.6842 0.4823 -0.0741 0.120 Uiso 0.50 1 calc PR A 1 H29C H 0.6985 0.5388 0.0075 0.120 Uiso 0.50 1 calc PR A 1 C30A C 0.5075(9) 0.3985(9) -0.1186(8) 0.078(3) Uiso 0.50 1 d P A 1 H30A H 0.4764 0.3463 -0.1359 0.117 Uiso 0.50 1 calc PR A 1 H30B H 0.5544 0.4065 -0.1508 0.117 Uiso 0.50 1 calc PR A 1 H30C H 0.4676 0.4463 -0.1276 0.117 Uiso 0.50 1 calc PR A 1 C26B C 0.4579(10) 0.2717(10) 0.0810(9) 0.089(4) Uiso 0.50 1 d P A 2 H26D H 0.4269 0.2528 0.0277 0.134 Uiso 0.50 1 calc PR A 2 H26E H 0.4170 0.2970 0.1131 0.134 Uiso 0.50 1 calc PR A 2 H26F H 0.4864 0.2235 0.1110 0.134 Uiso 0.50 1 calc PR A 2 C27B C 0.6010(10) 0.3630(9) 0.2135(8) 0.079(3) Uiso 0.50 1 d P A 2 H27D H 0.5473 0.3784 0.2332 0.119 Uiso 0.50 1 calc PR A 2 H27E H 0.6486 0.3972 0.2418 0.119 Uiso 0.50 1 calc PR A 2 H27F H 0.6133 0.3032 0.2247 0.119 Uiso 0.50 1 calc PR A 2 C28B C 0.7013(10) 0.4951(11) 0.1201(9) 0.095(4) Uiso 0.50 1 d P A 2 H28D H 0.6790 0.5245 0.1647 0.142 Uiso 0.50 1 calc PR A 2 H28E H 0.7181 0.5365 0.0814 0.142 Uiso 0.50 1 calc PR A 2 H28F H 0.7517 0.4613 0.1431 0.142 Uiso 0.50 1 calc PR A 2 C29B C 0.6189(9) 0.4878(9) -0.0725(7) 0.074(3) Uiso 0.50 1 d P A 2 H29D H 0.5829 0.5386 -0.0793 0.111 Uiso 0.50 1 calc PR A 2 H29E H 0.6133 0.4575 -0.1250 0.111 Uiso 0.50 1 calc PR A 2 H29F H 0.6795 0.5039 -0.0551 0.111 Uiso 0.50 1 calc PR A 2 C30B C 0.4681(8) 0.3560(8) -0.0935(6) 0.062(3) Uiso 0.50 1 d P A 2 H30D H 0.4371 0.3023 -0.0941 0.094 Uiso 0.50 1 calc PR A 2 H30E H 0.5048 0.3555 -0.1365 0.094 Uiso 0.50 1 calc PR A 2 H30F H 0.4264 0.4023 -0.1038 0.094 Uiso 0.50 1 calc PR A 2 C31A C 0.9336(5) 0.4015(5) -0.0565(6) 0.0326(16) Uiso 0.50 1 d P A 1 C32A C 0.9910(7) 0.3704(6) -0.1049(5) 0.036(2) Uiso 0.50 1 d P A 1 C33A C 1.0657(8) 0.3360(8) -0.0571(7) 0.047(3) Uiso 0.50 1 d P A 1 C34A C 1.0485(9) 0.3474(8) 0.0284(7) 0.051(3) Uiso 0.50 1 d P A 1 C35A C 0.9649(8) 0.3890(7) 0.0275(7) 0.046(2) Uiso 0.50 1 d P A 1 C31B C 0.9661(11) 0.3854(10) -0.0870(9) 0.070(3) Uiso 0.50 1 d P A 2 C32B C 1.0436(10) 0.3479(9) -0.0713(9) 0.058(4) Uiso 0.50 1 d P A 2 C33B C 1.0726(7) 0.3357(6) 0.0110(6) 0.042(3) Uiso 0.50 1 d P A 2 C34B C 1.0081(7) 0.3709(6) 0.0506(5) 0.0371(17) Uiso 0.50 1 d P A 2 C35B C 0.9422(8) 0.4022(8) -0.0098(10) 0.062(3) Uiso 0.50 1 d P A 2 C36A C 0.8461(10) 0.4437(11) -0.0840(9) 0.095(4) Uiso 0.50 1 d P A 1 H36A H 0.8060 0.4028 -0.1141 0.142 Uiso 0.50 1 calc PR A 1 H36B H 0.8533 0.4915 -0.1200 0.142 Uiso 0.50 1 calc PR A 1 H36C H 0.8228 0.4637 -0.0357 0.142 Uiso 0.50 1 calc PR A 1 C37A C 0.9678(7) 0.3825(8) -0.1971(6) 0.060(2) Uiso 0.50 1 d P A 1 H37A H 0.9051 0.3780 -0.2133 0.090 Uiso 0.50 1 calc PR A 1 H37B H 0.9964 0.3390 -0.2254 0.090 Uiso 0.50 1 calc PR A 1 H37C H 0.9871 0.4383 -0.2121 0.090 Uiso 0.50 1 calc PR A 1 C38A C 1.1395(8) 0.3075(8) -0.0972(7) 0.064(3) Uiso 0.50 1 d P A 1 H38A H 1.1174 0.2822 -0.1507 0.096 Uiso 0.50 1 calc PR A 1 H38B H 1.1736 0.2657 -0.0621 0.096 Uiso 0.50 1 calc PR A 1 H38C H 1.1762 0.3559 -0.1051 0.096 Uiso 0.50 1 calc PR A 1 C39A C 1.1142(12) 0.3239(12) 0.1006(10) 0.108(5) Uiso 0.50 1 d P A 1 H39A H 1.1608 0.3657 0.1077 0.162 Uiso 0.50 1 calc PR A 1 H39B H 1.1379 0.2682 0.0914 0.162 Uiso 0.50 1 calc PR A 1 H39C H 1.0869 0.3224 0.1502 0.162 Uiso 0.50 1 calc PR A 1 C40A C 0.9306(11) 0.4092(11) 0.1023(9) 0.101(5) Uiso 0.50 1 d P A 1 H40A H 0.9745 0.4396 0.1403 0.152 Uiso 0.50 1 calc PR A 1 H40B H 0.9153 0.3570 0.1284 0.152 Uiso 0.50 1 calc PR A 1 H40C H 0.8790 0.4445 0.0887 0.152 Uiso 0.50 1 calc PR A 1 C36B C 0.8631(19) 0.446(2) 0.0014(18) 0.197(11) Uiso 0.50 1 d P A 2 H36D H 0.8602 0.5002 -0.0271 0.296 Uiso 0.50 1 calc PR A 2 H36E H 0.8630 0.4552 0.0603 0.296 Uiso 0.50 1 calc PR A 2 H36F H 0.8130 0.4115 -0.0212 0.296 Uiso 0.50 1 calc PR A 2 C37B C 0.9143(19) 0.4137(19) -0.1645(16) 0.188(11) Uiso 0.50 1 d P A 2 H37D H 0.9433 0.4613 -0.1866 0.283 Uiso 0.50 1 calc PR A 2 H37E H 0.8571 0.4315 -0.1543 0.283 Uiso 0.50 1 calc PR A 2 H37F H 0.9081 0.3673 -0.2043 0.283 Uiso 0.50 1 calc PR A 2 C38B C 1.0942(18) 0.3289(18) -0.1409(16) 0.179(10) Uiso 0.50 1 d P A 2 H38D H 1.0605 0.3466 -0.1934 0.269 Uiso 0.50 1 calc PR A 2 H38E H 1.1056 0.2682 -0.1425 0.269 Uiso 0.50 1 calc PR A 2 H38F H 1.1491 0.3596 -0.1315 0.269 Uiso 0.50 1 calc PR A 2 C39B C 1.1545(11) 0.2998(12) 0.0609(10) 0.104(5) Uiso 0.50 1 d P A 2 H39D H 1.1822 0.2614 0.0264 0.156 Uiso 0.50 1 calc PR A 2 H39E H 1.1398 0.2689 0.1083 0.156 Uiso 0.50 1 calc PR A 2 H39F H 1.1942 0.3459 0.0801 0.156 Uiso 0.50 1 calc PR A 2 C40B C 1.0114(11) 0.3786(11) 0.1440(9) 0.104(5) Uiso 0.50 1 d P A 2 H40D H 1.0417 0.3298 0.1713 0.156 Uiso 0.50 1 calc PR A 2 H40E H 0.9524 0.3808 0.1567 0.156 Uiso 0.50 1 calc PR A 2 H40F H 1.0422 0.4303 0.1636 0.156 Uiso 0.50 1 calc PR A 2 Ga1 Ga 0.65715(4) 0.30190(3) 0.02717(3) 0.05112(15) Uani 1 1 d . . . Ga2 Ga 0.94578(4) 0.25692(4) -0.03217(4) 0.06537(17) Uani 1 1 d . . . Ba Ba 0.773591(16) 0.114207(14) -0.011646(12) 0.03300(7) Uani 1 1 d . A . 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 C1 0.040(2) 0.062(3) 0.040(2) 0.015(2) 0.0122(18) 0.005(2) C2 0.046(3) 0.050(3) 0.050(2) 0.015(2) 0.005(2) -0.002(2) C3 0.050(3) 0.047(3) 0.041(2) 0.0138(18) 0.0071(18) 0.014(2) C4 0.036(2) 0.057(3) 0.0367(19) 0.0131(19) 0.0000(16) 0.004(2) C5 0.056(3) 0.055(3) 0.0288(17) 0.0052(19) 0.0037(17) 0.013(2) C6 0.053(3) 0.122(6) 0.085(4) 0.021(4) 0.029(3) 0.017(4) C7 0.092(5) 0.066(4) 0.081(4) 0.022(3) -0.001(3) -0.019(3) C8 0.071(4) 0.068(4) 0.065(3) 0.007(3) 0.019(3) 0.029(3) C9 0.045(3) 0.099(5) 0.062(3) 0.018(3) -0.005(2) -0.011(3) C10 0.093(4) 0.068(4) 0.044(2) -0.007(2) -0.002(3) 0.018(3) C11 0.039(2) 0.047(2) 0.050(2) -0.008(2) -0.0061(18) 0.007(2) C12 0.043(3) 0.047(3) 0.050(2) -0.010(2) -0.0079(19) -0.006(2) C13 0.045(3) 0.054(3) 0.051(2) -0.022(2) -0.008(2) 0.013(2) C14 0.043(3) 0.086(4) 0.0312(19) -0.013(2) 0.0014(17) -0.008(3) C15 0.057(3) 0.048(3) 0.0333(19) 0.0032(18) -0.0096(19) -0.004(2) C16 0.044(3) 0.091(5) 0.102(4) -0.028(4) -0.005(3) 0.018(3) C17 0.076(4) 0.077(4) 0.089(4) -0.003(3) -0.011(3) -0.031(4) C18 0.083(5) 0.084(5) 0.100(4) -0.050(4) -0.024(4) 0.038(4) C19 0.071(4) 0.172(8) 0.050(3) -0.029(4) 0.022(3) -0.035(5) C20 0.117(5) 0.061(4) 0.052(3) 0.015(2) -0.018(3) -0.018(4) Ga1 0.0612(3) 0.0444(3) 0.0459(3) -0.0054(2) 0.0027(2) 0.0236(3) Ga2 0.0714(4) 0.0445(3) 0.0797(4) 0.0031(3) 0.0107(3) -0.0187(3) Ba 0.03867(12) 0.02943(11) 0.02929(10) 0.00024(10) 0.00045(7) -0.00024(11) _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 C1 C2 1.413(7) . ? C1 C5 1.413(7) . ? C1 C6 1.510(7) . ? C1 Ba 2.950(4) . ? C2 C3 1.403(7) . ? C2 C7 1.495(8) . ? C2 Ba 2.947(4) . ? C3 C4 1.404(7) . ? C3 C8 1.511(7) . ? C3 Ba 2.949(4) . ? C4 C5 1.412(6) . ? C4 C9 1.506(7) . ? C4 Ba 2.972(4) . ? C5 C10 1.498(7) . ? C5 Ba 2.975(4) . ? C11 C12 1.397(7) . ? C11 C15 1.399(7) . ? C11 C16 1.501(7) . ? C11 Ba 2.948(4) . ? C12 C13 1.400(7) . ? C12 C17 1.520(8) . ? C12 Ba 2.946(4) . ? C13 C14 1.389(7) . ? C13 C18 1.520(7) . ? C13 Ba 2.942(4) . ? C14 C15 1.421(7) . ? C14 C19 1.513(7) . ? C14 Ba 2.937(4) . ? C15 C20 1.504(7) . ? C15 Ba 2.938(4) . ? C21A C22A 1.421(15) . ? C21A C25A 1.432(15) . ? C21A C26A 1.48(2) . ? C21A Ga1 2.347(11) . ? C22A C23A 1.403(16) . ? C22A C27A 1.475(18) . ? C22A Ga1 2.346(10) . ? C23A C24A 1.432(13) . ? C23A C28A 1.540(15) . ? C23A Ga1 2.296(9) . ? C24A C25A 1.423(13) . ? C24A C29A 1.478(16) . ? C24A Ga1 2.333(9) . ? C25A C30A 1.506(14) . ? C25A Ga1 2.348(8) . ? C21B C22B 1.395(13) . ? C21B C25B 1.439(15) . ? C21B C30B 1.482(13) . ? C21B Ga1 2.351(8) . ? C22B C23B 1.407(14) . ? C22B C26B 1.516(17) . ? C22B Ga1 2.334(9) . ? C23B C24B 1.414(16) . ? C23B C27B 1.542(15) . ? C23B Ga1 2.327(9) . ? C24B C25B 1.438(15) . ? C24B C28B 1.492(18) . ? C24B Ga1 2.370(11) . ? C25B C29B 1.532(16) . ? C25B Ga1 2.331(10) . ? C31A C32A 1.384(13) . ? C31A C35A 1.406(12) . ? C31A C36A 1.528(17) . ? C31A Ga2 2.331(8) . ? C32A C33A 1.413(15) . ? C32A C37A 1.515(13) . ? C32A Ga2 2.334(9) . ? C33A C34A 1.486(17) . ? C33A C38A 1.490(16) . ? C33A Ga2 2.350(12) . ? C34A C35A 1.465(17) . ? C34A C39A 1.492(19) . ? C34A Ga2 2.266(11) . ? C35A C40A 1.456(18) . ? C35A Ga2 2.313(10) . ? C31B C32B 1.34(2) . ? C31B C35B 1.41(2) . ? C31B C37B 1.47(3) . ? C31B Ga2 2.272(14) . ? C32B C33B 1.373(16) . ? C32B C38B 1.52(3) . ? C32B Ga2 2.271(14) . ? C33B C34B 1.404(14) . ? C33B C39B 1.520(19) . ? C33B Ga2 2.360(10) . ? C34B C35B 1.404(15) . ? C34B C40B 1.536(17) . ? C34B Ga2 2.378(8) . ? C35B C36B 1.46(3) . ? C35B Ga2 2.336(12) . ? Ga1 Ba 3.6024(6) . ? Ga2 Ba 3.5798(7) . ? 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 C1 C5 108.3(4) . . ? C2 C1 C6 126.2(5) . . ? C5 C1 C6 125.4(5) . . ? C2 C1 Ba 76.0(2) . . ? C5 C1 Ba 77.2(2) . . ? C6 C1 Ba 115.5(3) . . ? C3 C2 C1 107.3(4) . . ? C3 C2 C7 126.3(5) . . ? C1 C2 C7 126.0(5) . . ? C3 C2 Ba 76.3(2) . . ? C1 C2 Ba 76.3(2) . . ? C7 C2 Ba 119.0(3) . . ? C2 C3 C4 109.0(4) . . ? C2 C3 C8 125.3(5) . . ? C4 C3 C8 125.7(5) . . ? C2 C3 Ba 76.1(2) . . ? C4 C3 Ba 77.2(2) . . ? C8 C3 Ba 114.8(3) . . ? C3 C4 C5 107.7(4) . . ? C3 C4 C9 125.6(5) . . ? C5 C4 C9 126.5(5) . . ? C3 C4 Ba 75.4(2) . . ? C5 C4 Ba 76.4(2) . . ? C9 C4 Ba 117.9(3) . . ? C4 C5 C1 107.6(4) . . ? C4 C5 C10 127.0(5) . . ? C1 C5 C10 125.3(5) . . ? C4 C5 Ba 76.1(2) . . ? C1 C5 Ba 75.2(2) . . ? C10 C5 Ba 116.9(3) . . ? C12 C11 C15 108.2(4) . . ? C12 C11 C16 124.5(5) . . ? C15 C11 C16 127.2(5) . . ? C12 C11 Ba 76.2(2) . . ? C15 C11 Ba 75.8(2) . . ? C16 C11 Ba 117.5(3) . . ? C11 C12 C13 108.2(5) . . ? C11 C12 C17 124.7(5) . . ? C13 C12 C17 127.0(5) . . ? C11 C12 Ba 76.4(2) . . ? C13 C12 Ba 76.1(2) . . ? C17 C12 Ba 116.5(3) . . ? C14 C13 C12 108.3(4) . . ? C14 C13 C18 126.3(5) . . ? C12 C13 C18 125.3(6) . . ? C14 C13 Ba 76.2(2) . . ? C12 C13 Ba 76.4(2) . . ? C18 C13 Ba 115.5(3) . . ? C13 C14 C15 107.8(4) . . ? C13 C14 C19 125.9(6) . . ? C15 C14 C19 126.2(6) . . ? C13 C14 Ba 76.5(2) . . ? C15 C14 Ba 76.0(2) . . ? C19 C14 Ba 116.1(3) . . ? C11 C15 C14 107.4(4) . . ? C11 C15 C20 126.9(5) . . ? C14 C15 C20 125.6(5) . . ? C11 C15 Ba 76.7(2) . . ? C14 C15 Ba 76.0(2) . . ? C20 C15 Ba 112.6(3) . . ? C22A C21A C25A 107.9(9) . . ? C22A C21A C26A 124.0(15) . . ? C25A C21A C26A 127.7(14) . . ? C22A C21A Ga1 72.3(6) . . ? C25A C21A Ga1 72.3(5) . . ? C26A C21A Ga1 126.4(11) . . ? C23A C22A C21A 106.7(9) . . ? C23A C22A C27A 122.4(13) . . ? C21A C22A C27A 130.9(14) . . ? C23A C22A Ga1 70.5(6) . . ? C21A C22A Ga1 72.4(6) . . ? C27A C22A Ga1 123.0(9) . . ? C22A C23A C24A 111.1(8) . . ? C22A C23A C28A 130.2(12) . . ? C24A C23A C28A 118.6(12) . . ? C22A C23A Ga1 74.3(6) . . ? C24A C23A Ga1 73.4(5) . . ? C28A C23A Ga1 121.3(7) . . ? C25A C24A C23A 105.0(8) . . ? C25A C24A C29A 121.5(10) . . ? C23A C24A C29A 133.1(12) . . ? C25A C24A Ga1 72.9(5) . . ? C23A C24A Ga1 70.6(5) . . ? C29A C24A Ga1 126.0(8) . . ? C24A C25A C21A 109.2(7) . . ? C24A C25A C30A 125.5(11) . . ? C21A C25A C30A 125.2(11) . . ? C24A C25A Ga1 71.7(5) . . ? C21A C25A Ga1 72.2(5) . . ? C30A C25A Ga1 124.8(7) . . ? C22B C21B C25B 106.3(8) . . ? C22B C21B C30B 136.8(12) . . ? C25B C21B C30B 116.8(11) . . ? C22B C21B Ga1 72.0(5) . . ? C25B C21B Ga1 71.3(5) . . ? C30B C21B Ga1 123.7(7) . . ? C21B C22B C23B 108.5(8) . . ? C21B C22B C26B 117.7(12) . . ? C23B C22B C26B 133.7(12) . . ? C21B C22B Ga1 73.3(5) . . ? C23B C22B Ga1 72.1(5) . . ? C26B C22B Ga1 123.4(8) . . ? C22B C23B C24B 111.1(8) . . ? C22B C23B C27B 119.0(12) . . ? C24B C23B C27B 129.5(12) . . ? C22B C23B Ga1 72.7(5) . . ? C24B C23B Ga1 74.2(6) . . ? C27B C23B Ga1 125.7(7) . . ? C23B C24B C25B 103.9(9) . . ? C23B C24B C28B 120.8(12) . . ? C25B C24B C28B 135.2(13) . . ? C23B C24B Ga1 70.8(6) . . ? C25B C24B Ga1 70.7(6) . . ? C28B C24B Ga1 124.9(9) . . ? C24B C25B C21B 110.1(9) . . ? C24B C25B C29B 118.1(12) . . ? C21B C25B C29B 131.8(11) . . ? C24B C25B Ga1 73.7(6) . . ? C21B C25B Ga1 72.9(5) . . ? C29B C25B Ga1 120.9(8) . . ? C32A C31A C35A 111.0(8) . . ? C32A C31A C36A 128.3(10) . . ? C35A C31A C36A 120.7(11) . . ? C32A C31A Ga2 72.9(5) . . ? C35A C31A Ga2 71.7(5) . . ? C36A C31A Ga2 121.8(8) . . ? C31A C32A C33A 112.0(8) . . ? C31A C32A C37A 117.2(9) . . ? C33A C32A C37A 130.7(10) . . ? C31A C32A Ga2 72.6(5) . . ? C33A C32A Ga2 73.1(6) . . ? C37A C32A Ga2 124.6(7) . . ? C32A C33A C34A 102.8(10) . . ? C32A C33A C38A 120.3(10) . . ? C34A C33A C38A 136.6(12) . . ? C32A C33A Ga2 71.8(6) . . ? C34A C33A Ga2 68.2(6) . . ? C38A C33A Ga2 127.9(8) . . ? C35A C34A C33A 110.0(10) . . ? C35A C34A C39A 128.6(14) . . ? C33A C34A C39A 121.3(15) . . ? C35A C34A Ga2 73.1(6) . . ? C33A C34A Ga2 74.3(6) . . ? C39A C34A Ga2 123.0(10) . . ? C31A C35A C40A 133.1(13) . . ? C31A C35A C34A 104.2(8) . . ? C40A C35A C34A 122.7(13) . . ? C31A C35A Ga2 73.1(5) . . ? C40A C35A Ga2 121.2(9) . . ? C34A C35A Ga2 69.6(6) . . ? C32B C31B C35B 105.8(12) . . ? C32B C31B C37B 131(2) . . ? C35B C31B C37B 123(2) . . ? C32B C31B Ga2 72.8(9) . . ? C35B C31B Ga2 74.7(8) . . ? C37B C31B Ga2 121.8(14) . . ? C31B C32B C33B 113.6(13) . . ? C31B C32B C38B 120.5(18) . . ? C33B C32B C38B 125.7(17) . . ? C31B C32B Ga2 72.9(9) . . ? C33B C32B Ga2 76.3(7) . . ? C38B C32B Ga2 122.9(13) . . ? C32B C33B C34B 104.5(10) . . ? C32B C33B C39B 134.9(14) . . ? C34B C33B C39B 120.5(10) . . ? C32B C33B Ga2 69.3(7) . . ? C34B C33B Ga2 73.5(5) . . ? C39B C33B Ga2 124.3(9) . . ? C35B C34B C33B 108.4(8) . . ? C35B C34B C40B 125.8(12) . . ? C33B C34B C40B 125.7(10) . . ? C35B C34B Ga2 71.0(6) . . ? C33B C34B Ga2 72.1(5) . . ? C40B C34B Ga2 125.4(8) . . ? C34B C35B C31B 107.6(11) . . ? C34B C35B C36B 128.4(17) . . ? C31B C35B C36B 124.0(19) . . ? C34B C35B Ga2 74.3(6) . . ? C31B C35B Ga2 69.8(7) . . ? C36B C35B Ga2 122.1(15) . . ? C23A Ga1 C23B 23.0(3) . . ? C23A Ga1 C25B 43.7(4) . . ? C23B Ga1 C25B 57.7(3) . . ? C23A Ga1 C24A 36.0(3) . . ? C23B Ga1 C24A 54.2(3) . . ? C25B Ga1 C24A 12.2(3) . . ? C23A Ga1 C22B 51.4(4) . . ? C23B Ga1 C22B 35.1(3) . . ? C25B Ga1 C22B 58.2(3) . . ? C24A Ga1 C22B 63.3(3) . . ? C23A Ga1 C22A 35.2(4) . . ? C23B Ga1 C22A 14.3(3) . . ? C25B Ga1 C22A 60.0(3) . . ? C24A Ga1 C22A 60.0(3) . . ? C22B Ga1 C22A 21.7(3) . . ? C23A Ga1 C21A 58.4(4) . . ? C23B Ga1 C21A 47.2(4) . . ? C25B Ga1 C21A 51.6(4) . . ? C24A Ga1 C21A 59.6(4) . . ? C22B Ga1 C21A 15.1(3) . . ? C22A Ga1 C21A 35.3(4) . . ? C23A Ga1 C25A 58.4(3) . . ? C23B Ga1 C25A 63.2(3) . . ? C25B Ga1 C25A 23.4(3) . . ? C24A Ga1 C25A 35.4(3) . . ? C22B Ga1 C25A 47.4(3) . . ? C22A Ga1 C25A 58.9(3) . . ? C21A Ga1 C25A 35.5(4) . . ? C23A Ga1 C21B 60.2(3) . . ? C23B Ga1 C21B 58.2(3) . . ? C25B Ga1 C21B 35.8(4) . . ? C24A Ga1 C21B 46.6(4) . . ? C22B Ga1 C21B 34.6(3) . . ? C22A Ga1 C21B 50.3(4) . . ? C21A Ga1 C21B 21.1(3) . . ? C25A Ga1 C21B 15.1(3) . . ? C23A Ga1 C24B 12.4(3) . . ? C23B Ga1 C24B 35.0(4) . . ? C25B Ga1 C24B 35.6(4) . . ? C24A Ga1 C24B 25.8(3) . . ? C22B Ga1 C24B 59.3(4) . . ? C22A Ga1 C24B 46.1(4) . . ? C21A Ga1 C24B 63.3(4) . . ? C25A Ga1 C24B 54.4(3) . . ? C21B Ga1 C24B 60.0(3) . . ? C23A Ga1 Ba 157.7(2) . . ? C23B Ga1 Ba 147.4(3) . . ? C25B Ga1 Ba 154.9(2) . . ? C24A Ga1 Ba 156.6(2) . . ? C22B Ga1 Ba 137.9(2) . . ? C22A Ga1 Ba 143.4(3) . . ? C21A Ga1 Ba 137.1(3) . . ? C25A Ga1 Ba 143.94(19) . . ? C21B Ga1 Ba 141.0(2) . . ? C24B Ga1 Ba 158.7(3) . . ? C34A Ga2 C32B 42.1(5) . . ? C34A Ga2 C31B 58.1(4) . . ? C32B Ga2 C31B 34.3(5) . . ? C34A Ga2 C35A 37.3(4) . . ? C32B Ga2 C35A 59.8(4) . . ? C31B Ga2 C35A 48.6(5) . . ? C34A Ga2 C31A 59.0(4) . . ? C32B Ga2 C31A 50.7(4) . . ? C31B Ga2 C31A 20.2(4) . . ? C35A Ga2 C31A 35.2(3) . . ? C34A Ga2 C32A 59.0(3) . . ? C32B Ga2 C32A 24.6(4) . . ? C31B Ga2 C32A 14.3(4) . . ? C35A Ga2 C32A 59.3(3) . . ? C31A Ga2 C32A 34.5(3) . . ? C34A Ga2 C35B 48.6(5) . . ? C32B Ga2 C35B 56.8(5) . . ? C31B Ga2 C35B 35.5(5) . . ? C35A Ga2 C35B 17.1(3) . . ? C31A Ga2 C35B 18.7(3) . . ? C32A Ga2 C35B 48.4(4) . . ? C34A Ga2 C33A 37.5(4) . . ? C32B Ga2 C33A 10.5(4) . . ? C31B Ga2 C33A 44.4(5) . . ? C35A Ga2 C33A 62.5(4) . . ? C31A Ga2 C33A 59.4(4) . . ? C32A Ga2 C33A 35.1(4) . . ? C35B Ga2 C33A 62.6(4) . . ? C34A Ga2 C33B 13.3(4) . . ? C32B Ga2 C33B 34.4(4) . . ? C31B Ga2 C33B 58.7(4) . . ? C35A Ga2 C33B 49.2(4) . . ? C31A Ga2 C33B 64.7(3) . . ? C32A Ga2 C33B 55.7(3) . . ? C35B Ga2 C33B 58.0(4) . . ? C33A Ga2 C33B 27.3(3) . . ? C34A Ga2 C34B 21.3(3) . . ? C32B Ga2 C34B 56.3(4) . . ? C31B Ga2 C34B 58.3(4) . . ? C35A Ga2 C34B 19.0(3) . . ? C31A Ga2 C34B 50.6(3) . . ? C32A Ga2 C34B 65.0(3) . . ? C35B Ga2 C34B 34.6(4) . . ? C33A Ga2 C34B 55.1(4) . . ? C33B Ga2 C34B 34.5(3) . . ? C34A Ga2 Ba 148.5(3) . . ? C32B Ga2 Ba 168.9(4) . . ? C31B Ga2 Ba 139.5(4) . . ? C35A Ga2 Ba 125.6(2) . . ? C31A Ga2 Ba 126.6(2) . . ? C32A Ga2 Ba 146.2(2) . . ? C35B Ga2 Ba 124.9(3) . . ? C33A Ga2 Ba 172.0(3) . . ? C33B Ga2 Ba 156.7(2) . . ? C34B Ga2 Ba 132.4(2) . . ? C14 Ba C15 28.00(14) . . ? C14 Ba C13 27.34(14) . . ? C15 Ba C13 45.44(13) . . ? C14 Ba C12 45.20(14) . . ? C15 Ba C12 45.27(13) . . ? C13 Ba C12 27.51(14) . . ? C14 Ba C2 128.44(15) . . ? C15 Ba C2 140.18(13) . . ? C13 Ba C2 101.73(14) . . ? C12 Ba C2 94.97(13) . . ? C14 Ba C11 45.44(13) . . ? C15 Ba C11 27.49(14) . . ? C13 Ba C11 45.25(12) . . ? C12 Ba C11 27.42(13) . . ? C2 Ba C11 115.68(14) . . ? C14 Ba C3 125.85(14) . . ? C15 Ba C3 151.31(13) . . ? C13 Ba C3 105.91(13) . . ? C12 Ba C3 111.48(14) . . ? C2 Ba C3 27.54(13) . . ? C11 Ba C3 137.43(14) . . ? C14 Ba C1 150.89(15) . . ? C15 Ba C1 144.37(14) . . ? C13 Ba C1 123.90(15) . . ? C12 Ba C1 107.56(14) . . ? C2 Ba C1 27.72(14) . . ? C11 Ba C1 117.30(13) . . ? C3 Ba C1 45.23(13) . . ? C14 Ba C4 143.92(14) . . ? C15 Ba C4 170.07(13) . . ? C13 Ba C4 131.57(13) . . ? C12 Ba C4 138.34(13) . . ? C2 Ba C4 45.42(13) . . ? C11 Ba C4 160.82(14) . . ? C3 Ba C4 27.42(13) . . ? C1 Ba C4 45.29(12) . . ? C14 Ba C5 170.80(14) . . ? C15 Ba C5 161.10(14) . . ? C13 Ba C5 147.16(14) . . ? C12 Ba C5 135.15(14) . . ? C2 Ba C5 45.51(14) . . ? C11 Ba C5 140.73(13) . . ? C3 Ba C5 45.16(13) . . ? C1 Ba C5 27.59(13) . . ? C4 Ba C5 27.48(12) . . ? C14 Ba Ga2 86.62(10) . . ? C15 Ba Ga2 91.01(10) . . ? C13 Ba Ga2 109.88(11) . . ? C12 Ba Ga2 131.56(10) . . ? C2 Ba Ga2 126.04(9) . . ? C11 Ba Ga2 117.73(10) . . ? C3 Ba Ga2 100.30(10) . . ? C1 Ba Ga2 120.71(10) . . ? C4 Ba Ga2 81.45(9) . . ? C5 Ba Ga2 93.16(10) . . ? C14 Ba Ga1 107.55(11) . . ? C15 Ba Ga1 80.48(10) . . ? C13 Ba Ga1 122.48(9) . . ? C12 Ba Ga1 103.08(10) . . ? C2 Ba Ga1 113.62(10) . . ? C11 Ba Ga1 78.20(9) . . ? C3 Ba Ga1 126.51(9) . . ? C1 Ba Ga1 86.47(10) . . ? C4 Ba Ga1 105.05(9) . . ? C5 Ba Ga1 81.57(9) . . ? Ga2 Ba Ga1 84.530(16) . . ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 C1 C2 C3 -0.5(5) . . . . ? C6 C1 C2 C3 -177.9(4) . . . . ? Ba C1 C2 C3 70.7(3) . . . . ? C5 C1 C2 C7 172.9(4) . . . . ? C6 C1 C2 C7 -4.5(7) . . . . ? Ba C1 C2 C7 -116.0(5) . . . . ? C5 C1 C2 Ba -71.1(3) . . . . ? C6 C1 C2 Ba 111.5(5) . . . . ? C1 C2 C3 C4 0.3(5) . . . . ? C7 C2 C3 C4 -172.9(4) . . . . ? Ba C2 C3 C4 71.0(3) . . . . ? C1 C2 C3 C8 178.5(4) . . . . ? C7 C2 C3 C8 5.2(7) . . . . ? Ba C2 C3 C8 -110.8(4) . . . . ? C1 C2 C3 Ba -70.6(3) . . . . ? C7 C2 C3 Ba 116.1(5) . . . . ? C2 C3 C4 C5 -0.1(4) . . . . ? C8 C3 C4 C5 -178.3(4) . . . . ? Ba C3 C4 C5 70.2(3) . . . . ? C2 C3 C4 C9 175.6(4) . . . . ? C8 C3 C4 C9 -2.5(7) . . . . ? Ba C3 C4 C9 -114.1(4) . . . . ? C2 C3 C4 Ba -70.3(3) . . . . ? C8 C3 C4 Ba 111.6(4) . . . . ? C3 C4 C5 C1 -0.2(4) . . . . ? C9 C4 C5 C1 -175.9(4) . . . . ? Ba C4 C5 C1 69.3(3) . . . . ? C3 C4 C5 C10 177.1(4) . . . . ? C9 C4 C5 C10 1.4(7) . . . . ? Ba C4 C5 C10 -113.4(4) . . . . ? C3 C4 C5 Ba -69.5(3) . . . . ? C9 C4 C5 Ba 114.9(4) . . . . ? C2 C1 C5 C4 0.4(4) . . . . ? C6 C1 C5 C4 177.8(4) . . . . ? Ba C1 C5 C4 -69.9(3) . . . . ? C2 C1 C5 C10 -176.9(4) . . . . ? C6 C1 C5 C10 0.5(7) . . . . ? Ba C1 C5 C10 112.8(4) . . . . ? C2 C1 C5 Ba 70.3(3) . . . . ? C6 C1 C5 Ba -112.3(5) . . . . ? C15 C11 C12 C13 -0.4(5) . . . . ? C16 C11 C12 C13 175.8(4) . . . . ? Ba C11 C12 C13 -70.1(3) . . . . ? C15 C11 C12 C17 -177.2(4) . . . . ? C16 C11 C12 C17 -1.1(7) . . . . ? Ba C11 C12 C17 113.0(4) . . . . ? C15 C11 C12 Ba 69.8(3) . . . . ? C16 C11 C12 Ba -114.1(4) . . . . ? C11 C12 C13 C14 0.2(5) . . . . ? C17 C12 C13 C14 177.0(4) . . . . ? Ba C12 C13 C14 -70.2(3) . . . . ? C11 C12 C13 C18 -177.9(4) . . . . ? C17 C12 C13 C18 -1.1(7) . . . . ? Ba C12 C13 C18 111.8(4) . . . . ? C11 C12 C13 Ba 70.3(3) . . . . ? C17 C12 C13 Ba -112.9(4) . . . . ? C12 C13 C14 C15 0.1(5) . . . . ? C18 C13 C14 C15 178.1(4) . . . . ? Ba C13 C14 C15 -70.3(3) . . . . ? C12 C13 C14 C19 -177.0(4) . . . . ? C18 C13 C14 C19 1.0(7) . . . . ? Ba C13 C14 C19 112.7(4) . . . . ? C12 C13 C14 Ba 70.3(3) . . . . ? C18 C13 C14 Ba -111.6(4) . . . . ? C12 C11 C15 C14 0.4(4) . . . . ? C16 C11 C15 C14 -175.6(4) . . . . ? Ba C11 C15 C14 70.4(3) . . . . ? C12 C11 C15 C20 -178.4(4) . . . . ? C16 C11 C15 C20 5.6(7) . . . . ? Ba C11 C15 C20 -108.5(4) . . . . ? C12 C11 C15 Ba -70.0(3) . . . . ? C16 C11 C15 Ba 114.0(5) . . . . ? C13 C14 C15 C11 -0.3(4) . . . . ? C19 C14 C15 C11 176.8(4) . . . . ? Ba C14 C15 C11 -70.9(3) . . . . ? C13 C14 C15 C20 178.6(4) . . . . ? C19 C14 C15 C20 -4.4(7) . . . . ? Ba C14 C15 C20 108.0(4) . . . . ? C13 C14 C15 Ba 70.6(3) . . . . ? C19 C14 C15 Ba -112.4(4) . . . . ? C25A C21A C22A C23A -1.5(11) . . . . ? C26A C21A C22A C23A -175.1(14) . . . . ? Ga1 C21A C22A C23A 62.5(7) . . . . ? C25A C21A C22A C27A 177.3(13) . . . . ? C26A C21A C22A C27A 4(2) . . . . ? Ga1 C21A C22A C27A -118.7(14) . . . . ? C25A C21A C22A Ga1 -64.0(7) . . . . ? C26A C21A C22A Ga1 122.4(15) . . . . ? C21A C22A C23A C24A 1.0(11) . . . . ? C27A C22A C23A C24A -177.9(11) . . . . ? Ga1 C22A C23A C24A 64.8(7) . . . . ? C21A C22A C23A C28A 178.2(11) . . . . ? C27A C22A C23A C28A -0.7(18) . . . . ? Ga1 C22A C23A C28A -118.0(11) . . . . ? C21A C22A C23A Ga1 -63.8(7) . . . . ? C27A C22A C23A Ga1 117.3(12) . . . . ? C22A C23A C24A C25A -0.1(11) . . . . ? C28A C23A C24A C25A -177.6(9) . . . . ? Ga1 C23A C24A C25A 65.3(6) . . . . ? C22A C23A C24A C29A 173.1(12) . . . . ? C28A C23A C24A C29A -4.5(17) . . . . ? Ga1 C23A C24A C29A -121.5(12) . . . . ? C22A C23A C24A Ga1 -65.4(7) . . . . ? C28A C23A C24A Ga1 117.1(9) . . . . ? C23A C24A C25A C21A -0.8(10) . . . . ? C29A C24A C25A C21A -175.0(10) . . . . ? Ga1 C24A C25A C21A 62.9(7) . . . . ? C23A C24A C25A C30A 176.1(9) . . . . ? C29A C24A C25A C30A 2.0(15) . . . . ? Ga1 C24A C25A C30A -120.2(9) . . . . ? C23A C24A C25A Ga1 -63.7(6) . . . . ? C29A C24A C25A Ga1 122.1(10) . . . . ? C22A C21A C25A C24A 1.5(11) . . . . ? C26A C21A C25A C24A 174.8(15) . . . . ? Ga1 C21A C25A C24A -62.6(6) . . . . ? C22A C21A C25A C30A -175.5(10) . . . . ? C26A C21A C25A C30A -2(2) . . . . ? Ga1 C21A C25A C30A 120.4(9) . . . . ? C22A C21A C25A Ga1 64.0(7) . . . . ? C26A C21A C25A Ga1 -122.7(15) . . . . ? C25B C21B C22B C23B 0.5(10) . . . . ? C30B C21B C22B C23B -175.5(11) . . . . ? Ga1 C21B C22B C23B 64.0(6) . . . . ? C25B C21B C22B C26B 177.0(10) . . . . ? C30B C21B C22B C26B 0.9(17) . . . . ? Ga1 C21B C22B C26B -119.5(10) . . . . ? C25B C21B C22B Ga1 -63.5(6) . . . . ? C30B C21B C22B Ga1 120.4(12) . . . . ? C21B C22B C23B C24B -0.1(11) . . . . ? C26B C22B C23B C24B -175.8(12) . . . . ? Ga1 C22B C23B C24B 64.7(7) . . . . ? C21B C22B C23B C27B 173.4(9) . . . . ? C26B C22B C23B C27B -2.3(17) . . . . ? Ga1 C22B C23B C27B -121.8(9) . . . . ? C21B C22B C23B Ga1 -64.8(6) . . . . ? C26B C22B C23B Ga1 119.5(13) . . . . ? C22B C23B C24B C25B -0.4(11) . . . . ? C27B C23B C24B C25B -173.0(11) . . . . ? Ga1 C23B C24B C25B 63.5(7) . . . . ? C22B C23B C24B C28B 176.3(11) . . . . ? C27B C23B C24B C28B 3.7(18) . . . . ? Ga1 C23B C24B C28B -119.8(12) . . . . ? C22B C23B C24B Ga1 -63.9(7) . . . . ? C27B C23B C24B Ga1 123.5(11) . . . . ? C23B C24B C25B C21B 0.7(11) . . . . ? C28B C24B C25B C21B -175.3(14) . . . . ? Ga1 C24B C25B C21B 64.2(7) . . . . ? C23B C24B C25B C29B 179.7(10) . . . . ? C28B C24B C25B C29B 4(2) . . . . ? Ga1 C24B C25B C29B -116.7(10) . . . . ? C23B C24B C25B Ga1 -63.5(7) . . . . ? C28B C24B C25B Ga1 120.5(15) . . . . ? C22B C21B C25B C24B -0.8(11) . . . . ? C30B C21B C25B C24B 176.2(9) . . . . ? Ga1 C21B C25B C24B -64.8(7) . . . . ? C22B C21B C25B C29B -179.6(11) . . . . ? C30B C21B C25B C29B -2.7(16) . . . . ? Ga1 C21B C25B C29B 116.4(12) . . . . ? C22B C21B C25B Ga1 64.0(6) . . . . ? C30B C21B C25B Ga1 -119.0(8) . . . . ? C35A C31A C32A C33A -1.0(11) . . . . ? C36A C31A C32A C33A 179.8(11) . . . . ? Ga2 C31A C32A C33A -62.9(7) . . . . ? C35A C31A C32A C37A -177.6(8) . . . . ? C36A C31A C32A C37A 3.2(15) . . . . ? Ga2 C31A C32A C37A 120.5(8) . . . . ? C35A C31A C32A Ga2 61.9(6) . . . . ? C36A C31A C32A Ga2 -117.3(11) . . . . ? C31A C32A C33A C34A 1.0(11) . . . . ? C37A C32A C33A C34A 177.0(10) . . . . ? Ga2 C32A C33A C34A -61.6(7) . . . . ? C31A C32A C33A C38A -173.5(10) . . . . ? C37A C32A C33A C38A 2.5(17) . . . . ? Ga2 C32A C33A C38A 123.9(11) . . . . ? C31A C32A C33A Ga2 62.6(7) . . . . ? C37A C32A C33A Ga2 -121.4(11) . . . . ? C32A C33A C34A C35A -0.7(12) . . . . ? C38A C33A C34A C35A 172.4(13) . . . . ? Ga2 C33A C34A C35A -64.9(8) . . . . ? C32A C33A C34A C39A -176.4(12) . . . . ? C38A C33A C34A C39A -3(2) . . . . ? Ga2 C33A C34A C39A 119.4(13) . . . . ? C32A C33A C34A Ga2 64.2(7) . . . . ? C38A C33A C34A Ga2 -122.7(15) . . . . ? C32A C31A C35A C40A -179.8(13) . . . . ? C36A C31A C35A C40A -0.6(18) . . . . ? Ga2 C31A C35A C40A -117.2(14) . . . . ? C32A C31A C35A C34A 0.5(10) . . . . ? C36A C31A C35A C34A 179.7(10) . . . . ? Ga2 C31A C35A C34A 63.1(7) . . . . ? C32A C31A C35A Ga2 -62.6(6) . . . . ? C36A C31A C35A Ga2 116.7(10) . . . . ? C33A C34A C35A C31A 0.2(12) . . . . ? C39A C34A C35A C31A 175.4(13) . . . . ? Ga2 C34A C35A C31A -65.5(6) . . . . ? C33A C34A C35A C40A -179.5(12) . . . . ? C39A C34A C35A C40A -4(2) . . . . ? Ga2 C34A C35A C40A 114.7(12) . . . . ? C33A C34A C35A Ga2 65.7(8) . . . . ? C39A C34A C35A Ga2 -119.0(14) . . . . ? C35B C31B C32B C33B 1.9(16) . . . . ? C37B C31B C32B C33B 176.4(19) . . . . ? Ga2 C31B C32B C33B -66.1(10) . . . . ? C35B C31B C32B C38B -173.4(16) . . . . ? C37B C31B C32B C38B 1(3) . . . . ? Ga2 C31B C32B C38B 118.6(17) . . . . ? C35B C31B C32B Ga2 68.0(9) . . . . ? C37B C31B C32B Ga2 -118(2) . . . . ? C31B C32B C33B C34B -1.6(15) . . . . ? C38B C32B C33B C34B 173.4(17) . . . . ? Ga2 C32B C33B C34B -65.6(7) . . . . ? C31B C32B C33B C39B -177.8(15) . . . . ? C38B C32B C33B C39B -3(3) . . . . ? Ga2 C32B C33B C39B 118.2(15) . . . . ? C31B C32B C33B Ga2 64.1(11) . . . . ? C38B C32B C33B Ga2 -120.9(18) . . . . ? C32B C33B C34B C35B 0.6(12) . . . . ? C39B C33B C34B C35B 177.4(11) . . . . ? Ga2 C33B C34B C35B -62.1(7) . . . . ? C32B C33B C34B C40B -176.1(12) . . . . ? C39B C33B C34B C40B 0.7(17) . . . . ? Ga2 C33B C34B C40B 121.2(11) . . . . ? C32B C33B C34B Ga2 62.7(8) . . . . ? C39B C33B C34B Ga2 -120.4(11) . . . . ? C33B C34B C35B C31B 0.5(12) . . . . ? C40B C34B C35B C31B 177.2(12) . . . . ? Ga2 C34B C35B C31B -62.3(9) . . . . ? C33B C34B C35B C36B -178.4(19) . . . . ? C40B C34B C35B C36B -2(2) . . . . ? Ga2 C34B C35B C36B 119(2) . . . . ? C33B C34B C35B Ga2 62.8(7) . . . . ? C40B C34B C35B Ga2 -120.5(11) . . . . ? C32B C31B C35B C34B -1.4(14) . . . . ? C37B C31B C35B C34B -176.5(17) . . . . ? Ga2 C31B C35B C34B 65.3(8) . . . . ? C32B C31B C35B C36B 177.6(19) . . . . ? C37B C31B C35B C36B 3(3) . . . . ? Ga2 C31B C35B C36B -115.7(19) . . . . ? C32B C31B C35B Ga2 -66.7(10) . . . . ? C37B C31B C35B Ga2 118.3(18) . . . . ? C22A C23A Ga1 C23B -15.8(8) . . . . ? C24A C23A Ga1 C23B -134.1(11) . . . . ? C28A C23A Ga1 C23B 112.1(15) . . . . ? C22A C23A Ga1 C25B 103.3(7) . . . . ? C24A C23A Ga1 C25B -15.0(6) . . . . ? C28A C23A Ga1 C25B -128.8(14) . . . . ? C22A C23A Ga1 C24A 118.3(8) . . . . ? C28A C23A Ga1 C24A -113.8(14) . . . . ? C22A C23A Ga1 C22B 21.3(5) . . . . ? C24A C23A Ga1 C22B -96.9(7) . . . . ? C28A C23A Ga1 C22B 149.2(13) . . . . ? C24A C23A Ga1 C22A -118.3(8) . . . . ? C28A C23A Ga1 C22A 127.9(14) . . . . ? C22A C23A Ga1 C21A 37.7(6) . . . . ? C24A C23A Ga1 C21A -80.6(7) . . . . ? C28A C23A Ga1 C21A 165.6(13) . . . . ? C22A C23A Ga1 C25A 79.6(6) . . . . ? C24A C23A Ga1 C25A -38.6(6) . . . . ? C28A C23A Ga1 C25A -152.5(12) . . . . ? C22A C23A Ga1 C21B 62.2(6) . . . . ? C24A C23A Ga1 C21B -56.1(6) . . . . ? C28A C23A Ga1 C21B -169.9(13) . . . . ? C22A C23A Ga1 C24B 147(2) . . . . ? C24A C23A Ga1 C24B 29.0(17) . . . . ? C28A C23A Ga1 C24B -85(2) . . . . ? C22A C23A Ga1 Ba -102.3(8) . . . . ? C24A C23A Ga1 Ba 139.5(7) . . . . ? C28A C23A Ga1 Ba 25.6(17) . . . . ? C22B C23B Ga1 C23A 125.0(10) . . . . ? C24B C23B Ga1 C23A 6.3(9) . . . . ? C27B C23B Ga1 C23A -121.4(16) . . . . ? C22B C23B Ga1 C25B 79.4(6) . . . . ? C24B C23B Ga1 C25B -39.3(6) . . . . ? C27B C23B Ga1 C25B -167.0(14) . . . . ? C22B C23B Ga1 C24A 93.6(6) . . . . ? C24B C23B Ga1 C24A -25.1(6) . . . . ? C27B C23B Ga1 C24A -152.8(14) . . . . ? C24B C23B Ga1 C22B -118.7(8) . . . . ? C27B C23B Ga1 C22B 113.7(15) . . . . ? C22B C23B Ga1 C22A -15.7(14) . . . . ? C24B C23B Ga1 C22A -134.4(18) . . . . ? C27B C23B Ga1 C22A 98(2) . . . . ? C22B C23B Ga1 C21A 14.0(6) . . . . ? C24B C23B Ga1 C21A -104.7(7) . . . . ? C27B C23B Ga1 C21A 127.7(15) . . . . ? C22B C23B Ga1 C25A 53.2(6) . . . . ? C24B C23B Ga1 C25A -65.5(6) . . . . ? C27B C23B Ga1 C25A 166.8(13) . . . . ? C22B C23B Ga1 C21B 36.8(5) . . . . ? C24B C23B Ga1 C21B -81.9(6) . . . . ? C27B C23B Ga1 C21B 150.5(14) . . . . ? C22B C23B Ga1 C24B 118.7(8) . . . . ? C27B C23B Ga1 C24B -127.6(15) . . . . ? C22B C23B Ga1 Ba -99.8(6) . . . . ? C24B C23B Ga1 Ba 141.5(5) . . . . ? C27B C23B Ga1 Ba 13.9(16) . . . . ? C24B C25B Ga1 C23A 14.9(6) . . . . ? C21B C25B Ga1 C23A -102.9(7) . . . . ? C29B C25B Ga1 C23A 128.2(13) . . . . ? C24B C25B Ga1 C23B 38.7(6) . . . . ? C21B C25B Ga1 C23B -79.1(6) . . . . ? C29B C25B Ga1 C23B 152.0(12) . . . . ? C24B C25B Ga1 C24A -31.0(17) . . . . ? C21B C25B Ga1 C24A -149(2) . . . . ? C29B C25B Ga1 C24A 82(2) . . . . ? C24B C25B Ga1 C22B 80.4(7) . . . . ? C21B C25B Ga1 C22B -37.3(5) . . . . ? C29B C25B Ga1 C22B -166.2(12) . . . . ? C24B C25B Ga1 C22A 55.2(7) . . . . ? C21B C25B Ga1 C22A -62.6(6) . . . . ? C29B C25B Ga1 C22A 168.5(12) . . . . ? C24B C25B Ga1 C21A 97.0(8) . . . . ? C21B C25B Ga1 C21A -20.8(5) . . . . ? C29B C25B Ga1 C21A -149.7(13) . . . . ? C24B C25B Ga1 C25A 135.5(12) . . . . ? C21B C25B Ga1 C25A 17.7(7) . . . . ? C29B C25B Ga1 C25A -111.2(14) . . . . ? C24B C25B Ga1 C21B 117.8(9) . . . . ? C29B C25B Ga1 C21B -128.9(13) . . . . ? C21B C25B Ga1 C24B -117.8(9) . . . . ? C29B C25B Ga1 C24B 113.3(13) . . . . ? C24B C25B Ga1 Ba -142.4(6) . . . . ? C21B C25B Ga1 Ba 99.9(7) . . . . ? C29B C25B Ga1 Ba -29.0(15) . . . . ? C25A C24A Ga1 C23A -113.4(8) . . . . ? C29A C24A Ga1 C23A 129.8(14) . . . . ? C25A C24A Ga1 C23B -93.1(6) . . . . ? C23A C24A Ga1 C23B 20.2(5) . . . . ? C29A C24A Ga1 C23B 150.0(13) . . . . ? C25A C24A Ga1 C25B 9.3(17) . . . . ? C23A C24A Ga1 C25B 123(2) . . . . ? C29A C24A Ga1 C25B -108(2) . . . . ? C25A C24A Ga1 C22B -53.1(5) . . . . ? C23A C24A Ga1 C22B 60.3(6) . . . . ? C29A C24A Ga1 C22B -170.0(12) . . . . ? C25A C24A Ga1 C22A -77.5(6) . . . . ? C23A C24A Ga1 C22A 35.9(6) . . . . ? C29A C24A Ga1 C22A 165.7(13) . . . . ? C25A C24A Ga1 C21A -36.4(5) . . . . ? C23A C24A Ga1 C21A 76.9(7) . . . . ? C29A C24A Ga1 C21A -153.3(12) . . . . ? C23A C24A Ga1 C25A 113.4(8) . . . . ? C29A C24A Ga1 C25A -116.9(13) . . . . ? C25A C24A Ga1 C21B -15.4(4) . . . . ? C23A C24A Ga1 C21B 97.9(7) . . . . ? C29A C24A Ga1 C21B -132.3(13) . . . . ? C25A C24A Ga1 C24B -127.2(10) . . . . ? C23A C24A Ga1 C24B -13.9(9) . . . . ? C29A C24A Ga1 C24B 115.9(15) . . . . ? C25A C24A Ga1 Ba 105.2(7) . . . . ? C23A C24A Ga1 Ba -141.5(5) . . . . ? C29A C24A Ga1 Ba -11.7(16) . . . . ? C21B C22B Ga1 C23A 92.2(7) . . . . ? C23B C22B Ga1 C23A -24.2(5) . . . . ? C26B C22B Ga1 C23A -155.3(13) . . . . ? C21B C22B Ga1 C23B 116.4(8) . . . . ? C26B C22B Ga1 C23B -131.1(14) . . . . ? C21B C22B Ga1 C25B 38.6(6) . . . . ? C23B C22B Ga1 C25B -77.8(6) . . . . ? C26B C22B Ga1 C25B 151.2(12) . . . . ? C21B C22B Ga1 C24A 51.4(6) . . . . ? C23B C22B Ga1 C24A -65.0(6) . . . . ? C26B C22B Ga1 C24A 163.9(12) . . . . ? C21B C22B Ga1 C22A 126.8(12) . . . . ? C23B C22B Ga1 C22A 10.4(10) . . . . ? C26B C22B Ga1 C22A -120.7(16) . . . . ? C21B C22B Ga1 C21A -20.7(14) . . . . ? C23B C22B Ga1 C21A -137.1(18) . . . . ? C26B C22B Ga1 C21A 92(2) . . . . ? C21B C22B Ga1 C25A 12.4(5) . . . . ? C23B C22B Ga1 C25A -104.0(7) . . . . ? C26B C22B Ga1 C25A 124.9(13) . . . . ? C23B C22B Ga1 C21B -116.4(8) . . . . ? C26B C22B Ga1 C21B 112.5(14) . . . . ? C21B C22B Ga1 C24B 80.5(6) . . . . ? C23B C22B Ga1 C24B -35.9(5) . . . . ? C26B C22B Ga1 C24B -166.9(12) . . . . ? C21B C22B Ga1 Ba -115.9(5) . . . . ? C23B C22B Ga1 Ba 127.7(5) . . . . ? C26B C22B Ga1 Ba -3.4(13) . . . . ? C21A C22A Ga1 C23A 115.6(9) . . . . ? C27A C22A Ga1 C23A -116.6(16) . . . . ? C23A C22A Ga1 C23B 25.5(14) . . . . ? C21A C22A Ga1 C23B 141.1(19) . . . . ? C27A C22A Ga1 C23B -91(2) . . . . ? C23A C22A Ga1 C25B -50.9(6) . . . . ? C21A C22A Ga1 C25B 64.7(7) . . . . ? C27A C22A Ga1 C25B -167.5(15) . . . . ? C23A C22A Ga1 C24A -36.8(6) . . . . ? C21A C22A Ga1 C24A 78.9(7) . . . . ? C27A C22A Ga1 C24A -153.4(15) . . . . ? C23A C22A Ga1 C22B -129.6(12) . . . . ? C21A C22A Ga1 C22B -14.0(9) . . . . ? C27A C22A Ga1 C22B 113.8(18) . . . . ? C23A C22A Ga1 C21A -115.6(9) . . . . ? C27A C22A Ga1 C21A 127.8(17) . . . . ? C23A C22A Ga1 C25A -78.1(6) . . . . ? C21A C22A Ga1 C25A 37.5(6) . . . . ? C27A C22A Ga1 C25A 165.3(15) . . . . ? C23A C22A Ga1 C21B -93.4(7) . . . . ? C21A C22A Ga1 C21B 22.3(6) . . . . ? C27A C22A Ga1 C21B 150.0(15) . . . . ? C23A C22A Ga1 C24B -9.3(6) . . . . ? C21A C22A Ga1 C24B 106.3(8) . . . . ? C27A C22A Ga1 C24B -125.9(15) . . . . ? C23A C22A Ga1 Ba 141.5(5) . . . . ? C21A C22A Ga1 Ba -102.9(6) . . . . ? C27A C22A Ga1 Ba 24.9(16) . . . . ? C22A C21A Ga1 C23A -37.6(6) . . . . ? C25A C21A Ga1 C23A 78.6(6) . . . . ? C26A C21A Ga1 C23A -157.2(17) . . . . ? C22A C21A Ga1 C23B -12.2(6) . . . . ? C25A C21A Ga1 C23B 103.9(7) . . . . ? C26A C21A Ga1 C23B -131.8(18) . . . . ? C22A C21A Ga1 C25B -91.0(7) . . . . ? C25A C21A Ga1 C25B 25.1(5) . . . . ? C26A C21A Ga1 C25B 149.4(17) . . . . ? C22A C21A Ga1 C24A -79.8(7) . . . . ? C25A C21A Ga1 C24A 36.3(5) . . . . ? C26A C21A Ga1 C24A 160.6(17) . . . . ? C22A C21A Ga1 C22B 20.1(13) . . . . ? C25A C21A Ga1 C22B 136.2(18) . . . . ? C26A C21A Ga1 C22B -100(2) . . . . ? C25A C21A Ga1 C22A 116.1(9) . . . . ? C26A C21A Ga1 C22A -119.6(18) . . . . ? C22A C21A Ga1 C25A -116.1(9) . . . . ? C26A C21A Ga1 C25A 124.2(18) . . . . ? C22A C21A Ga1 C21B -126.1(13) . . . . ? C25A C21A Ga1 C21B -10.0(8) . . . . ? C26A C21A Ga1 C21B 114(2) . . . . ? C22A C21A Ga1 C24B -50.7(7) . . . . ? C25A C21A Ga1 C24B 65.5(6) . . . . ? C26A C21A Ga1 C24B -170.3(17) . . . . ? C22A C21A Ga1 Ba 121.4(6) . . . . ? C25A C21A Ga1 Ba -122.5(5) . . . . ? C26A C21A Ga1 Ba 1.8(18) . . . . ? C24A C25A Ga1 C23A 39.4(5) . . . . ? C21A C25A Ga1 C23A -78.7(6) . . . . ? C30A C25A Ga1 C23A 160.4(12) . . . . ? C24A C25A Ga1 C23B 65.2(6) . . . . ? C21A C25A Ga1 C23B -52.9(6) . . . . ? C30A C25A Ga1 C23B -173.8(12) . . . . ? C24A C25A Ga1 C25B -4.9(9) . . . . ? C21A C25A Ga1 C25B -123.0(10) . . . . ? C30A C25A Ga1 C25B 116.1(15) . . . . ? C21A C25A Ga1 C24A -118.1(7) . . . . ? C30A C25A Ga1 C24A 121.0(13) . . . . ? C24A C25A Ga1 C22B 103.9(6) . . . . ? C21A C25A Ga1 C22B -14.1(6) . . . . ? C30A C25A Ga1 C22B -135.1(13) . . . . ? C24A C25A Ga1 C22A 80.8(6) . . . . ? C21A C25A Ga1 C22A -37.3(6) . . . . ? C30A C25A Ga1 C22A -158.2(12) . . . . ? C24A C25A Ga1 C21A 118.1(7) . . . . ? C30A C25A Ga1 C21A -120.9(13) . . . . ? C24A C25A Ga1 C21B 131.9(14) . . . . ? C21A C25A Ga1 C21B 13.9(11) . . . . ? C30A C25A Ga1 C21B -107.1(17) . . . . ? C24A C25A Ga1 C24B 25.2(5) . . . . ? C21A C25A Ga1 C24B -92.9(7) . . . . ? C30A C25A Ga1 C24B 146.2(12) . . . . ? C24A C25A Ga1 Ba -139.4(4) . . . . ? C21A C25A Ga1 Ba 102.5(6) . . . . ? C30A C25A Ga1 Ba -18.4(13) . . . . ? C22B C21B Ga1 C23A -64.1(6) . . . . ? C25B C21B Ga1 C23A 50.9(6) . . . . ? C30B C21B Ga1 C23A 161.1(13) . . . . ? C22B C21B Ga1 C23B -37.4(5) . . . . ? C25B C21B Ga1 C23B 77.6(6) . . . . ? C30B C21B Ga1 C23B -172.2(13) . . . . ? C22B C21B Ga1 C25B -114.9(8) . . . . ? C30B C21B Ga1 C25B 110.3(14) . . . . ? C22B C21B Ga1 C24A -106.2(7) . . . . ? C25B C21B Ga1 C24A 8.7(6) . . . . ? C30B C21B Ga1 C24A 119.0(13) . . . . ? C25B C21B Ga1 C22B 114.9(8) . . . . ? C30B C21B Ga1 C22B -134.8(14) . . . . ? C22B C21B Ga1 C22A -22.6(5) . . . . ? C25B C21B Ga1 C22A 92.3(7) . . . . ? C30B C21B Ga1 C22A -157.4(13) . . . . ? C22B C21B Ga1 C21A 14.7(9) . . . . ? C25B C21B Ga1 C21A 129.7(12) . . . . ? C30B C21B Ga1 C21A -120.1(17) . . . . ? C22B C21B Ga1 C25A -142.6(14) . . . . ? C25B C21B Ga1 C25A -27.6(11) . . . . ? C30B C21B Ga1 C25A 82.7(16) . . . . ? C22B C21B Ga1 C24B -78.4(6) . . . . ? C25B C21B Ga1 C24B 36.5(6) . . . . ? C30B C21B Ga1 C24B 146.8(12) . . . . ? C22B C21B Ga1 Ba 106.6(5) . . . . ? C25B C21B Ga1 Ba -138.4(5) . . . . ? C30B C21B Ga1 Ba -28.2(13) . . . . ? C23B C24B Ga1 C23A -11.4(17) . . . . ? C25B C24B Ga1 C23A -124(2) . . . . ? C28B C24B Ga1 C23A 103(2) . . . . ? C25B C24B Ga1 C23B -113.1(9) . . . . ? C28B C24B Ga1 C23B 114.7(15) . . . . ? C23B C24B Ga1 C25B 113.1(9) . . . . ? C28B C24B Ga1 C25B -132.2(16) . . . . ? C23B C24B Ga1 C24A 127.6(11) . . . . ? C25B C24B Ga1 C24A 14.5(8) . . . . ? C28B C24B Ga1 C24A -117.7(17) . . . . ? C23B C24B Ga1 C22B 36.0(5) . . . . ? C25B C24B Ga1 C22B -77.1(7) . . . . ? C28B C24B Ga1 C22B 150.7(14) . . . . ? C23B C24B Ga1 C22A 14.2(5) . . . . ? C25B C24B Ga1 C22A -98.9(8) . . . . ? C28B C24B Ga1 C22A 128.9(15) . . . . ? C23B C24B Ga1 C21A 52.6(6) . . . . ? C25B C24B Ga1 C21A -60.5(7) . . . . ? C28B C24B Ga1 C21A 167.3(14) . . . . ? C23B C24B Ga1 C25A 93.1(7) . . . . ? C25B C24B Ga1 C25A -20.0(6) . . . . ? C28B C24B Ga1 C25A -152.2(14) . . . . ? C23B C24B Ga1 C21B 76.3(6) . . . . ? C25B C24B Ga1 C21B -36.7(6) . . . . ? C28B C24B Ga1 C21B -168.9(14) . . . . ? C23B C24B Ga1 Ba -112.4(8) . . . . ? C25B C24B Ga1 Ba 134.5(7) . . . . ? C28B C24B Ga1 Ba 2.3(19) . . . . ? C35A C34A Ga2 C32B 102.4(9) . . . . ? C33A C34A Ga2 C32B -14.8(8) . . . . ? C39A C34A Ga2 C32B -132.2(18) . . . . ? C35A C34A Ga2 C31B 62.1(8) . . . . ? C33A C34A Ga2 C31B -55.1(8) . . . . ? C39A C34A Ga2 C31B -172.5(17) . . . . ? C33A C34A Ga2 C35A -117.2(9) . . . . ? C39A C34A Ga2 C35A 125.4(17) . . . . ? C35A C34A Ga2 C31A 38.4(5) . . . . ? C33A C34A Ga2 C31A -78.8(7) . . . . ? C39A C34A Ga2 C31A 163.8(16) . . . . ? C35A C34A Ga2 C32A 78.8(7) . . . . ? C33A C34A Ga2 C32A -38.3(6) . . . . ? C39A C34A Ga2 C32A -155.8(16) . . . . ? C35A C34A Ga2 C35B 19.0(5) . . . . ? C33A C34A Ga2 C35B -98.2(8) . . . . ? C39A C34A Ga2 C35B 144.4(17) . . . . ? C35A C34A Ga2 C33A 117.2(9) . . . . ? C39A C34A Ga2 C33A -117.4(17) . . . . ? C35A C34A Ga2 C33B 150(2) . . . . ? C33A C34A Ga2 C33B 33.2(17) . . . . ? C39A C34A Ga2 C33B -84(2) . . . . ? C35A C34A Ga2 C34B -21.7(8) . . . . ? C33A C34A Ga2 C34B -138.9(13) . . . . ? C39A C34A Ga2 C34B 103.7(18) . . . . ? C35A C34A Ga2 Ba -72.2(8) . . . . ? C33A C34A Ga2 Ba 170.6(5) . . . . ? C39A C34A Ga2 Ba 53.2(18) . . . . ? C31B C32B Ga2 C34A -102.9(11) . . . . ? C33B C32B Ga2 C34A 17.5(7) . . . . ? C38B C32B Ga2 C34A 141(2) . . . . ? C33B C32B Ga2 C31B 120.4(12) . . . . ? C38B C32B Ga2 C31B -116(2) . . . . ? C31B C32B Ga2 C35A -59.7(9) . . . . ? C33B C32B Ga2 C35A 60.8(8) . . . . ? C38B C32B Ga2 C35A -175.4(19) . . . . ? C31B C32B Ga2 C31A -17.8(8) . . . . ? C33B C32B Ga2 C31A 102.6(9) . . . . ? C38B C32B Ga2 C31A -133.5(19) . . . . ? C31B C32B Ga2 C32A 21.8(9) . . . . ? C33B C32B Ga2 C32A 142.2(15) . . . . ? C38B C32B Ga2 C32A -94(2) . . . . ? C31B C32B Ga2 C35B -39.9(8) . . . . ? C33B C32B Ga2 C35B 80.5(8) . . . . ? C38B C32B Ga2 C35B -155.6(19) . . . . ? C31B C32B Ga2 C33A -161(4) . . . . ? C33B C32B Ga2 C33A -41(3) . . . . ? C38B C32B Ga2 C33A 83(3) . . . . ? C31B C32B Ga2 C33B -120.4(12) . . . . ? C38B C32B Ga2 C33B 124(2) . . . . ? C31B C32B Ga2 C34B -81.7(9) . . . . ? C33B C32B Ga2 C34B 38.7(7) . . . . ? C38B C32B Ga2 C34B 162.6(19) . . . . ? C31B C32B Ga2 Ba 62(2) . . . . ? C33B C32B Ga2 Ba -177.2(15) . . . . ? C38B C32B Ga2 Ba -53(3) . . . . ? C32B C31B Ga2 C34A 50.4(9) . . . . ? C35B C31B Ga2 C34A -62.0(8) . . . . ? C37B C31B Ga2 C34A 179(2) . . . . ? C35B C31B Ga2 C32B -112.4(12) . . . . ? C37B C31B Ga2 C32B 128(2) . . . . ? C32B C31B Ga2 C35A 95.9(10) . . . . ? C35B C31B Ga2 C35A -16.5(6) . . . . ? C37B C31B Ga2 C35A -136(2) . . . . ? C32B C31B Ga2 C31A 136.7(16) . . . . ? C35B C31B Ga2 C31A 24.3(10) . . . . ? C37B C31B Ga2 C31A -95(2) . . . . ? C32B C31B Ga2 C32A -38.7(16) . . . . ? C35B C31B Ga2 C32A -151(2) . . . . ? C37B C31B Ga2 C32A 90(3) . . . . ? C32B C31B Ga2 C35B 112.4(12) . . . . ? C37B C31B Ga2 C35B -119(2) . . . . ? C32B C31B Ga2 C33A 4.8(9) . . . . ? C35B C31B Ga2 C33A -107.6(10) . . . . ? C37B C31B Ga2 C33A 133(2) . . . . ? C32B C31B Ga2 C33B 34.8(8) . . . . ? C35B C31B Ga2 C33B -77.6(8) . . . . ? C37B C31B Ga2 C33B 163(2) . . . . ? C32B C31B Ga2 C34B 75.5(9) . . . . ? C35B C31B Ga2 C34B -36.9(7) . . . . ? C37B C31B Ga2 C34B -156(2) . . . . ? C32B C31B Ga2 Ba -164.8(6) . . . . ? C35B C31B Ga2 Ba 82.8(9) . . . . ? C37B C31B Ga2 Ba -36(2) . . . . ? C31A C35A Ga2 C34A 112.7(8) . . . . ? C40A C35A Ga2 C34A -116.6(15) . . . . ? C31A C35A Ga2 C32B 63.5(6) . . . . ? C40A C35A Ga2 C32B -165.9(14) . . . . ? C34A C35A Ga2 C32B -49.3(7) . . . . ? C31A C35A Ga2 C31B 23.0(6) . . . . ? C40A C35A Ga2 C31B 153.7(15) . . . . ? C34A C35A Ga2 C31B -89.7(8) . . . . ? C40A C35A Ga2 C31A 130.6(15) . . . . ? C34A C35A Ga2 C31A -112.7(8) . . . . ? C31A C35A Ga2 C32A 34.8(5) . . . . ? C40A C35A Ga2 C32A 165.5(13) . . . . ? C34A C35A Ga2 C32A -77.9(7) . . . . ? C31A C35A Ga2 C35B -11.1(13) . . . . ? C40A C35A Ga2 C35B 120(2) . . . . ? C34A C35A Ga2 C35B -123.8(16) . . . . ? C31A C35A Ga2 C33A 75.1(6) . . . . ? C40A C35A Ga2 C33A -154.3(13) . . . . ? C34A C35A Ga2 C33A -37.7(6) . . . . ? C31A C35A Ga2 C33B 104.1(6) . . . . ? C40A C35A Ga2 C33B -125.2(14) . . . . ? C34A C35A Ga2 C33B -8.6(6) . . . . ? C31A C35A Ga2 C34B 137.1(13) . . . . ? C40A C35A Ga2 C34B -92.3(17) . . . . ? C34A C35A Ga2 C34B 24.3(9) . . . . ? C31A C35A Ga2 Ba -105.0(5) . . . . ? C40A C35A Ga2 Ba 25.7(13) . . . . ? C34A C35A Ga2 Ba 142.3(5) . . . . ? C32A C31A Ga2 C34A 79.2(6) . . . . ? C35A C31A Ga2 C34A -40.7(6) . . . . ? C36A C31A Ga2 C34A -155.9(12) . . . . ? C32A C31A Ga2 C32B 28.0(5) . . . . ? C35A C31A Ga2 C32B -91.9(7) . . . . ? C36A C31A Ga2 C32B 152.9(12) . . . . ? C32A C31A Ga2 C31B -2.0(12) . . . . ? C35A C31A Ga2 C31B -121.9(13) . . . . ? C36A C31A Ga2 C31B 122.9(16) . . . . ? C32A C31A Ga2 C35A 119.9(7) . . . . ? C36A C31A Ga2 C35A -115.2(12) . . . . ? C35A C31A Ga2 C32A -119.9(7) . . . . ? C36A C31A Ga2 C32A 124.9(12) . . . . ? C32A C31A Ga2 C35B 130.0(13) . . . . ? C35A C31A Ga2 C35B 10.1(12) . . . . ? C36A C31A Ga2 C35B -105.1(17) . . . . ? C32A C31A Ga2 C33A 35.2(5) . . . . ? C35A C31A Ga2 C33A -84.6(6) . . . . ? C36A C31A Ga2 C33A 160.1(11) . . . . ? C32A C31A Ga2 C33B 65.6(5) . . . . ? C35A C31A Ga2 C33B -54.3(6) . . . . ? C36A C31A Ga2 C33B -169.5(11) . . . . ? C32A C31A Ga2 C34B 103.2(6) . . . . ? C35A C31A Ga2 C34B -16.7(5) . . . . ? C36A C31A Ga2 C34B -131.9(11) . . . . ? C32A C31A Ga2 Ba -138.4(4) . . . . ? C35A C31A Ga2 Ba 101.8(5) . . . . ? C36A C31A Ga2 Ba -13.5(11) . . . . ? C31A C32A Ga2 C34A -79.3(6) . . . . ? C33A C32A Ga2 C34A 41.0(7) . . . . ? C37A C32A Ga2 C34A 169.2(12) . . . . ? C31A C32A Ga2 C32B -119.4(11) . . . . ? C33A C32A Ga2 C32B 1.0(12) . . . . ? C37A C32A Ga2 C32B 129.1(16) . . . . ? C31A C32A Ga2 C31B 2.8(17) . . . . ? C33A C32A Ga2 C31B 123(2) . . . . ? C37A C32A Ga2 C31B -109(2) . . . . ? C31A C32A Ga2 C35A -35.6(5) . . . . ? C33A C32A Ga2 C35A 84.8(7) . . . . ? C37A C32A Ga2 C35A -147.1(11) . . . . ? C33A C32A Ga2 C31A 120.4(8) . . . . ? C37A C32A Ga2 C31A -111.5(11) . . . . ? C31A C32A Ga2 C35B -19.2(5) . . . . ? C33A C32A Ga2 C35B 101.2(8) . . . . ? C37A C32A Ga2 C35B -130.7(12) . . . . ? C31A C32A Ga2 C33A -120.4(8) . . . . ? C37A C32A Ga2 C33A 128.1(12) . . . . ? C31A C32A Ga2 C33B -94.6(6) . . . . ? C33A C32A Ga2 C33B 25.8(6) . . . . ? C37A C32A Ga2 C33B 153.9(11) . . . . ? C31A C32A Ga2 C34B -56.1(5) . . . . ? C33A C32A Ga2 C34B 64.2(6) . . . . ? C37A C32A Ga2 C34B -167.6(11) . . . . ? C31A C32A Ga2 Ba 73.6(6) . . . . ? C33A C32A Ga2 Ba -166.0(5) . . . . ? C37A C32A Ga2 Ba -37.9(12) . . . . ? C34B C35B Ga2 C34A -24.6(5) . . . . ? C31B C35B Ga2 C34A 91.4(9) . . . . ? C36B C35B Ga2 C34A -150(2) . . . . ? C34B C35B Ga2 C32B -77.4(7) . . . . ? C31B C35B Ga2 C32B 38.6(8) . . . . ? C36B C35B Ga2 C32B 157(2) . . . . ? C34B C35B Ga2 C31B -116.0(10) . . . . ? C36B C35B Ga2 C31B 118(2) . . . . ? C34B C35B Ga2 C35A 17.6(12) . . . . ? C31B C35B Ga2 C35A 133.5(18) . . . . ? C36B C35B Ga2 C35A -108(2) . . . . ? C34B C35B Ga2 C31A -142.2(15) . . . . ? C31B C35B Ga2 C31A -26.3(10) . . . . ? C36B C35B Ga2 C31A 92(2) . . . . ? C34B C35B Ga2 C32A -106.8(7) . . . . ? C31B C35B Ga2 C32A 9.2(8) . . . . ? C36B C35B Ga2 C32A 127.3(19) . . . . ? C34B C35B Ga2 C33A -67.3(6) . . . . ? C31B C35B Ga2 C33A 48.6(8) . . . . ? C36B C35B Ga2 C33A 166.8(19) . . . . ? C34B C35B Ga2 C33B -36.3(5) . . . . ? C31B C35B Ga2 C33B 79.7(8) . . . . ? C36B C35B Ga2 C33B -162.2(19) . . . . ? C31B C35B Ga2 C34B 116.0(10) . . . . ? C36B C35B Ga2 C34B -126(2) . . . . ? C34B C35B Ga2 Ba 115.9(6) . . . . ? C31B C35B Ga2 Ba -128.2(7) . . . . ? C36B C35B Ga2 Ba -10.0(19) . . . . ? C32A C33A Ga2 C34A -112.5(10) . . . . ? C38A C33A Ga2 C34A 132.9(15) . . . . ? C32A C33A Ga2 C32B -2(3) . . . . ? C34A C33A Ga2 C32B 110(3) . . . . ? C38A C33A Ga2 C32B -117(4) . . . . ? C32A C33A Ga2 C31B -17.2(7) . . . . ? C34A C33A Ga2 C31B 95.2(9) . . . . ? C38A C33A Ga2 C31B -131.9(14) . . . . ? C32A C33A Ga2 C35A -75.0(7) . . . . ? C34A C33A Ga2 C35A 37.5(7) . . . . ? C38A C33A Ga2 C35A 170.3(13) . . . . ? C32A C33A Ga2 C31A -34.6(5) . . . . ? C34A C33A Ga2 C31A 77.8(7) . . . . ? C38A C33A Ga2 C31A -149.3(12) . . . . ? C34A C33A Ga2 C32A 112.5(10) . . . . ? C38A C33A Ga2 C32A -114.7(13) . . . . ? C32A C33A Ga2 C35B -55.7(7) . . . . ? C34A C33A Ga2 C35B 56.7(7) . . . . ? C38A C33A Ga2 C35B -170.4(13) . . . . ? C32A C33A Ga2 C33B -128.4(11) . . . . ? C34A C33A Ga2 C33B -15.9(8) . . . . ? C38A C33A Ga2 C33B 116.9(16) . . . . ? C32A C33A Ga2 C34B -95.5(7) . . . . ? C34A C33A Ga2 C34B 16.9(6) . . . . ? C38A C33A Ga2 C34B 149.8(13) . . . . ? C32A C33A Ga2 Ba 105(2) . . . . ? C34A C33A Ga2 Ba -142.3(19) . . . . ? C38A C33A Ga2 Ba -9(3) . . . . ? C32B C33B Ga2 C34A -118(2) . . . . ? C34B C33B Ga2 C34A -5.1(17) . . . . ? C39B C33B Ga2 C34A 111(2) . . . . ? C34B C33B Ga2 C32B 113.1(10) . . . . ? C39B C33B Ga2 C32B -130.9(16) . . . . ? C32B C33B Ga2 C31B -34.7(8) . . . . ? C34B C33B Ga2 C31B 78.4(8) . . . . ? C39B C33B Ga2 C31B -165.6(14) . . . . ? C32B C33B Ga2 C35A -94.9(9) . . . . ? C34B C33B Ga2 C35A 18.2(5) . . . . ? C39B C33B Ga2 C35A 134.2(13) . . . . ? C32B C33B Ga2 C31A -56.7(8) . . . . ? C34B C33B Ga2 C31A 56.5(5) . . . . ? C39B C33B Ga2 C31A 172.4(13) . . . . ? C32B C33B Ga2 C32A -18.0(8) . . . . ? C34B C33B Ga2 C32A 95.1(6) . . . . ? C39B C33B Ga2 C32A -148.9(13) . . . . ? C32B C33B Ga2 C35B -76.6(9) . . . . ? C34B C33B Ga2 C35B 36.5(6) . . . . ? C39B C33B Ga2 C35B 152.5(13) . . . . ? C32B C33B Ga2 C33A 15.1(10) . . . . ? C34B C33B Ga2 C33A 128.2(11) . . . . ? C39B C33B Ga2 C33A -115.8(16) . . . . ? C32B C33B Ga2 C34B -113.1(10) . . . . ? C39B C33B Ga2 C34B 116.0(13) . . . . ? C32B C33B Ga2 Ba 178.6(7) . . . . ? C34B C33B Ga2 Ba -68.3(9) . . . . ? C39B C33B Ga2 Ba 47.7(16) . . . . ? C35B C34B Ga2 C34A 120.7(12) . . . . ? C33B C34B Ga2 C34A 3.2(10) . . . . ? C40B C34B Ga2 C34A -118.3(16) . . . . ? C35B C34B Ga2 C32B 78.8(8) . . . . ? C33B C34B Ga2 C32B -38.7(6) . . . . ? C40B C34B Ga2 C32B -160.2(13) . . . . ? C35B C34B Ga2 C31B 37.8(7) . . . . ? C33B C34B Ga2 C31B -79.7(7) . . . . ? C40B C34B Ga2 C31B 158.8(14) . . . . ? C35B C34B Ga2 C35A -15.8(10) . . . . ? C33B C34B Ga2 C35A -133.3(12) . . . . ? C40B C34B Ga2 C35A 105.2(17) . . . . ? C35B C34B Ga2 C31A 14.7(6) . . . . ? C33B C34B Ga2 C31A -102.7(6) . . . . ? C40B C34B Ga2 C31A 135.7(13) . . . . ? C35B C34B Ga2 C32A 52.2(7) . . . . ? C33B C34B Ga2 C32A -65.2(6) . . . . ? C40B C34B Ga2 C32A 173.2(12) . . . . ? C33B C34B Ga2 C35B -117.5(8) . . . . ? C40B C34B Ga2 C35B 121.0(15) . . . . ? C35B C34B Ga2 C33A 91.4(7) . . . . ? C33B C34B Ga2 C33A -26.0(6) . . . . ? C40B C34B Ga2 C33A -147.6(13) . . . . ? C35B C34B Ga2 C33B 117.5(8) . . . . ? C40B C34B Ga2 C33B -121.5(13) . . . . ? C35B C34B Ga2 Ba -92.4(6) . . . . ? C33B C34B Ga2 Ba 150.1(4) . . . . ? C40B C34B Ga2 Ba 28.6(12) . . . . ? C13 C14 Ba C15 -112.6(4) . . . . ? C19 C14 Ba C15 123.8(6) . . . . ? C15 C14 Ba C13 112.6(4) . . . . ? C19 C14 Ba C13 -123.7(6) . . . . ? C13 C14 Ba C12 -36.8(3) . . . . ? C15 C14 Ba C12 75.8(3) . . . . ? C19 C14 Ba C12 -160.4(6) . . . . ? C13 C14 Ba C2 14.0(3) . . . . ? C15 C14 Ba C2 126.6(3) . . . . ? C19 C14 Ba C2 -109.7(5) . . . . ? C13 C14 Ba C11 -75.7(3) . . . . ? C15 C14 Ba C11 36.9(3) . . . . ? C19 C14 Ba C11 160.6(6) . . . . ? C13 C14 Ba C3 48.6(3) . . . . ? C15 C14 Ba C3 161.2(3) . . . . ? C19 C14 Ba C3 -75.1(5) . . . . ? C13 C14 Ba C1 -12.2(5) . . . . ? C15 C14 Ba C1 100.4(4) . . . . ? C19 C14 Ba C1 -135.8(5) . . . . ? C13 C14 Ba C4 78.4(3) . . . . ? C15 C14 Ba C4 -169.0(3) . . . . ? C19 C14 Ba C4 -45.3(6) . . . . ? C13 C14 Ba C5 60.0(10) . . . . ? C15 C14 Ba C5 172.6(8) . . . . ? C19 C14 Ba C5 -63.7(11) . . . . ? C13 C14 Ba Ga2 148.9(3) . . . . ? C15 C14 Ba Ga2 -98.5(3) . . . . ? C19 C14 Ba Ga2 25.2(5) . . . . ? C13 C14 Ba Ga1 -127.9(3) . . . . ? C15 C14 Ba Ga1 -15.4(3) . . . . ? C19 C14 Ba Ga1 108.4(5) . . . . ? C11 C15 Ba C14 112.1(4) . . . . ? C20 C15 Ba C14 -123.1(6) . . . . ? C11 C15 Ba C13 75.6(3) . . . . ? C14 C15 Ba C13 -36.5(3) . . . . ? C20 C15 Ba C13 -159.6(5) . . . . ? C11 C15 Ba C12 36.6(3) . . . . ? C14 C15 Ba C12 -75.6(3) . . . . ? C20 C15 Ba C12 161.3(5) . . . . ? C11 C15 Ba C2 33.0(4) . . . . ? C14 C15 Ba C2 -79.2(4) . . . . ? C20 C15 Ba C2 157.7(4) . . . . ? C14 C15 Ba C11 -112.1(4) . . . . ? C20 C15 Ba C11 124.7(6) . . . . ? C11 C15 Ba C3 79.1(4) . . . . ? C14 C15 Ba C3 -33.0(5) . . . . ? C20 C15 Ba C3 -156.1(4) . . . . ? C11 C15 Ba C1 -12.6(4) . . . . ? C14 C15 Ba C1 -124.8(3) . . . . ? C20 C15 Ba C1 112.1(4) . . . . ? C11 C15 Ba C4 152.6(7) . . . . ? C14 C15 Ba C4 40.5(9) . . . . ? C20 C15 Ba C4 -82.6(9) . . . . ? C11 C15 Ba C5 -64.2(5) . . . . ? C14 C15 Ba C5 -176.3(4) . . . . ? C20 C15 Ba C5 60.5(7) . . . . ? C11 C15 Ba Ga2 -167.0(3) . . . . ? C14 C15 Ba Ga2 80.9(3) . . . . ? C20 C15 Ba Ga2 -42.3(4) . . . . ? C11 C15 Ba Ga1 -82.7(3) . . . . ? C14 C15 Ba Ga1 165.2(3) . . . . ? C20 C15 Ba Ga1 42.0(4) . . . . ? C12 C13 Ba C14 -113.1(4) . . . . ? C18 C13 Ba C14 123.9(6) . . . . ? C14 C13 Ba C15 37.5(3) . . . . ? C12 C13 Ba C15 -75.7(3) . . . . ? C18 C13 Ba C15 161.4(6) . . . . ? C14 C13 Ba C12 113.1(4) . . . . ? C18 C13 Ba C12 -123.0(6) . . . . ? C14 C13 Ba C2 -168.8(3) . . . . ? C12 C13 Ba C2 78.0(3) . . . . ? C18 C13 Ba C2 -44.9(5) . . . . ? C14 C13 Ba C11 76.5(3) . . . . ? C12 C13 Ba C11 -36.6(3) . . . . ? C18 C13 Ba C11 -159.6(6) . . . . ? C14 C13 Ba C3 -140.8(3) . . . . ? C12 C13 Ba C3 106.1(3) . . . . ? C18 C13 Ba C3 -16.9(5) . . . . ? C14 C13 Ba C1 172.9(3) . . . . ? C12 C13 Ba C1 59.8(3) . . . . ? C18 C13 Ba C1 -63.2(5) . . . . ? C14 C13 Ba C4 -129.6(3) . . . . ? C12 C13 Ba C4 117.3(3) . . . . ? C18 C13 Ba C4 -5.6(6) . . . . ? C14 C13 Ba C5 -165.2(3) . . . . ? C12 C13 Ba C5 81.7(4) . . . . ? C18 C13 Ba C5 -41.3(6) . . . . ? C14 C13 Ba Ga2 -33.3(3) . . . . ? C12 C13 Ba Ga2 -146.4(3) . . . . ? C18 C13 Ba Ga2 90.6(5) . . . . ? C14 C13 Ba Ga1 63.0(3) . . . . ? C12 C13 Ba Ga1 -50.1(3) . . . . ? C18 C13 Ba Ga1 -173.0(4) . . . . ? C11 C12 Ba C14 -76.5(3) . . . . ? C13 C12 Ba C14 36.5(3) . . . . ? C17 C12 Ba C14 161.2(5) . . . . ? C11 C12 Ba C15 -36.7(3) . . . . ? C13 C12 Ba C15 76.4(3) . . . . ? C17 C12 Ba C15 -158.9(5) . . . . ? C11 C12 Ba C13 -113.0(4) . . . . ? C17 C12 Ba C13 124.7(6) . . . . ? C11 C12 Ba C2 141.0(3) . . . . ? C13 C12 Ba C2 -106.0(3) . . . . ? C17 C12 Ba C2 18.7(4) . . . . ? C13 C12 Ba C11 113.0(4) . . . . ? C17 C12 Ba C11 -122.3(6) . . . . ? C11 C12 Ba C3 163.7(3) . . . . ? C13 C12 Ba C3 -83.2(3) . . . . ? C17 C12 Ba C3 41.5(5) . . . . ? C11 C12 Ba C1 115.8(3) . . . . ? C13 C12 Ba C1 -131.2(3) . . . . ? C17 C12 Ba C1 -6.5(5) . . . . ? C11 C12 Ba C4 156.8(3) . . . . ? C13 C12 Ba C4 -90.2(3) . . . . ? C17 C12 Ba C4 34.5(5) . . . . ? C11 C12 Ba C5 116.5(3) . . . . ? C13 C12 Ba C5 -130.5(3) . . . . ? C17 C12 Ba C5 -5.8(5) . . . . ? C11 C12 Ba Ga2 -69.0(3) . . . . ? C13 C12 Ba Ga2 44.1(3) . . . . ? C17 C12 Ba Ga2 168.8(4) . . . . ? C11 C12 Ba Ga1 25.3(3) . . . . ? C13 C12 Ba Ga1 138.4(3) . . . . ? C17 C12 Ba Ga1 -96.9(4) . . . . ? C3 C2 Ba C14 95.4(3) . . . . ? C1 C2 Ba C14 -152.6(3) . . . . ? C7 C2 Ba C14 -28.8(5) . . . . ? C3 C2 Ba C15 131.5(3) . . . . ? C1 C2 Ba C15 -116.5(3) . . . . ? C7 C2 Ba C15 7.3(6) . . . . ? C3 C2 Ba C13 102.0(3) . . . . ? C1 C2 Ba C13 -146.0(3) . . . . ? C7 C2 Ba C13 -22.3(5) . . . . ? C3 C2 Ba C12 128.9(3) . . . . ? C1 C2 Ba C12 -119.1(3) . . . . ? C7 C2 Ba C12 4.7(5) . . . . ? C3 C2 Ba C11 147.7(3) . . . . ? C1 C2 Ba C11 -100.3(3) . . . . ? C7 C2 Ba C11 23.5(5) . . . . ? C1 C2 Ba C3 112.0(4) . . . . ? C7 C2 Ba C3 -124.2(6) . . . . ? C3 C2 Ba C1 -112.0(4) . . . . ? C7 C2 Ba C1 123.8(6) . . . . ? C3 C2 Ba C4 -36.4(3) . . . . ? C1 C2 Ba C4 75.7(3) . . . . ? C7 C2 Ba C4 -160.6(5) . . . . ? C3 C2 Ba C5 -75.3(3) . . . . ? C1 C2 Ba C5 36.7(3) . . . . ? C7 C2 Ba C5 160.5(5) . . . . ? C3 C2 Ba Ga2 -23.5(3) . . . . ? C1 C2 Ba Ga2 88.5(3) . . . . ? C7 C2 Ba Ga2 -147.8(4) . . . . ? C3 C2 Ba Ga1 -124.5(3) . . . . ? C1 C2 Ba Ga1 -12.5(3) . . . . ? C7 C2 Ba Ga1 111.3(4) . . . . ? C12 C11 Ba C14 75.6(3) . . . . ? C15 C11 Ba C14 -37.6(3) . . . . ? C16 C11 Ba C14 -162.4(5) . . . . ? C12 C11 Ba C15 113.2(4) . . . . ? C16 C11 Ba C15 -124.8(6) . . . . ? C12 C11 Ba C13 36.8(3) . . . . ? C15 C11 Ba C13 -76.4(3) . . . . ? C16 C11 Ba C13 158.8(5) . . . . ? C15 C11 Ba C12 -113.2(4) . . . . ? C16 C11 Ba C12 122.0(6) . . . . ? C12 C11 Ba C2 -44.1(3) . . . . ? C15 C11 Ba C2 -157.3(3) . . . . ? C16 C11 Ba C2 77.9(5) . . . . ? C12 C11 Ba C3 -22.7(4) . . . . ? C15 C11 Ba C3 -135.8(3) . . . . ? C16 C11 Ba C3 99.3(5) . . . . ? C12 C11 Ba C1 -75.1(3) . . . . ? C15 C11 Ba C1 171.7(3) . . . . ? C16 C11 Ba C1 46.9(5) . . . . ? C12 C11 Ba C4 -52.9(5) . . . . ? C15 C11 Ba C4 -166.0(4) . . . . ? C16 C11 Ba C4 69.1(6) . . . . ? C12 C11 Ba C5 -94.3(3) . . . . ? C15 C11 Ba C5 152.6(3) . . . . ? C16 C11 Ba C5 27.7(5) . . . . ? C12 C11 Ba Ga2 127.9(3) . . . . ? C15 C11 Ba Ga2 14.7(3) . . . . ? C16 C11 Ba Ga2 -110.1(4) . . . . ? C12 C11 Ba Ga1 -154.8(3) . . . . ? C15 C11 Ba Ga1 92.0(3) . . . . ? C16 C11 Ba Ga1 -32.8(4) . . . . ? C2 C3 Ba C14 -105.9(3) . . . . ? C4 C3 Ba C14 140.6(3) . . . . ? C8 C3 Ba C14 16.9(4) . . . . ? C2 C3 Ba C15 -87.5(4) . . . . ? C4 C3 Ba C15 159.0(3) . . . . ? C8 C3 Ba C15 35.3(5) . . . . ? C2 C3 Ba C13 -84.9(3) . . . . ? C4 C3 Ba C13 161.6(3) . . . . ? C8 C3 Ba C13 37.9(4) . . . . ? C2 C3 Ba C12 -56.4(3) . . . . ? C4 C3 Ba C12 -169.9(3) . . . . ? C8 C3 Ba C12 66.4(4) . . . . ? C4 C3 Ba C2 -113.6(4) . . . . ? C8 C3 Ba C2 122.7(5) . . . . ? C2 C3 Ba C11 -45.4(4) . . . . ? C4 C3 Ba C11 -159.0(3) . . . . ? C8 C3 Ba C11 77.3(4) . . . . ? C2 C3 Ba C1 37.4(3) . . . . ? C4 C3 Ba C1 -76.1(3) . . . . ? C8 C3 Ba C1 160.2(5) . . . . ? C2 C3 Ba C4 113.6(4) . . . . ? C8 C3 Ba C4 -123.7(5) . . . . ? C2 C3 Ba C5 76.7(3) . . . . ? C4 C3 Ba C5 -36.9(3) . . . . ? C8 C3 Ba C5 -160.6(5) . . . . ? C2 C3 Ba Ga2 160.8(3) . . . . ? C4 C3 Ba Ga2 47.3(3) . . . . ? C8 C3 Ba Ga2 -76.4(4) . . . . ? C2 C3 Ba Ga1 70.0(3) . . . . ? C4 C3 Ba Ga1 -43.5(3) . . . . ? C8 C3 Ba Ga1 -167.2(3) . . . . ? C2 C1 Ba C14 47.9(4) . . . . ? C5 C1 Ba C14 160.8(3) . . . . ? C6 C1 Ba C14 -75.8(5) . . . . ? C2 C1 Ba C15 100.3(3) . . . . ? C5 C1 Ba C15 -146.8(3) . . . . ? C6 C1 Ba C15 -23.4(6) . . . . ? C2 C1 Ba C13 41.2(3) . . . . ? C5 C1 Ba C13 154.1(3) . . . . ? C6 C1 Ba C13 -82.5(5) . . . . ? C2 C1 Ba C12 66.0(3) . . . . ? C5 C1 Ba C12 178.9(3) . . . . ? C6 C1 Ba C12 -57.7(5) . . . . ? C5 C1 Ba C2 112.9(4) . . . . ? C6 C1 Ba C2 -123.7(6) . . . . ? C2 C1 Ba C11 93.8(3) . . . . ? C5 C1 Ba C11 -153.3(3) . . . . ? C6 C1 Ba C11 -29.9(5) . . . . ? C2 C1 Ba C3 -37.1(3) . . . . ? C5 C1 Ba C3 75.7(3) . . . . ? C6 C1 Ba C3 -160.9(5) . . . . ? C2 C1 Ba C4 -76.1(3) . . . . ? C5 C1 Ba C4 36.8(3) . . . . ? C6 C1 Ba C4 160.2(5) . . . . ? C2 C1 Ba C5 -112.9(4) . . . . ? C6 C1 Ba C5 123.4(6) . . . . ? C2 C1 Ba Ga2 -109.9(3) . . . . ? C5 C1 Ba Ga2 3.0(3) . . . . ? C6 C1 Ba Ga2 126.4(4) . . . . ? C2 C1 Ba Ga1 168.6(3) . . . . ? C5 C1 Ba Ga1 -78.5(3) . . . . ? C6 C1 Ba Ga1 44.9(4) . . . . ? C3 C4 Ba C14 -60.9(4) . . . . ? C5 C4 Ba C14 -173.7(3) . . . . ? C9 C4 Ba C14 61.9(5) . . . . ? C3 C4 Ba C15 -92.1(8) . . . . ? C5 C4 Ba C15 155.1(7) . . . . ? C9 C4 Ba C15 30.8(10) . . . . ? C3 C4 Ba C13 -24.0(3) . . . . ? C5 C4 Ba C13 -136.8(3) . . . . ? C9 C4 Ba C13 98.9(4) . . . . ? C3 C4 Ba C12 14.1(4) . . . . ? C5 C4 Ba C12 -98.7(3) . . . . ? C9 C4 Ba C12 137.0(4) . . . . ? C3 C4 Ba C2 36.5(3) . . . . ? C5 C4 Ba C2 -76.3(3) . . . . ? C9 C4 Ba C2 159.4(5) . . . . ? C3 C4 Ba C11 47.7(5) . . . . ? C5 C4 Ba C11 -65.1(5) . . . . ? C9 C4 Ba C11 170.5(4) . . . . ? C5 C4 Ba C3 -112.8(4) . . . . ? C9 C4 Ba C3 122.9(5) . . . . ? C3 C4 Ba C1 75.9(3) . . . . ? C5 C4 Ba C1 -36.9(3) . . . . ? C9 C4 Ba C1 -161.3(5) . . . . ? C3 C4 Ba C5 112.8(4) . . . . ? C9 C4 Ba C5 -124.3(6) . . . . ? C3 C4 Ba Ga2 -133.0(3) . . . . ? C5 C4 Ba Ga2 114.2(3) . . . . ? C9 C4 Ba Ga2 -10.2(4) . . . . ? C3 C4 Ba Ga1 145.0(3) . . . . ? C5 C4 Ba Ga1 32.2(3) . . . . ? C9 C4 Ba Ga1 -92.1(4) . . . . ? C4 C5 Ba C14 23.7(10) . . . . ? C1 C5 Ba C14 -89.1(9) . . . . ? C10 C5 Ba C14 148.5(8) . . . . ? C4 C5 Ba C15 -167.1(4) . . . . ? C1 C5 Ba C15 80.1(5) . . . . ? C10 C5 Ba C15 -42.3(7) . . . . ? C4 C5 Ba C13 70.9(4) . . . . ? C1 C5 Ba C13 -41.9(4) . . . . ? C10 C5 Ba C13 -164.4(4) . . . . ? C4 C5 Ba C12 111.3(3) . . . . ? C1 C5 Ba C12 -1.5(4) . . . . ? C10 C5 Ba C12 -124.0(4) . . . . ? C4 C5 Ba C2 75.9(3) . . . . ? C1 C5 Ba C2 -36.9(3) . . . . ? C10 C5 Ba C2 -159.4(5) . . . . ? C4 C5 Ba C11 151.9(3) . . . . ? C1 C5 Ba C11 39.1(4) . . . . ? C10 C5 Ba C11 -83.4(5) . . . . ? C4 C5 Ba C3 36.8(3) . . . . ? C1 C5 Ba C3 -76.0(3) . . . . ? C10 C5 Ba C3 161.5(5) . . . . ? C4 C5 Ba C1 112.8(4) . . . . ? C10 C5 Ba C1 -122.5(5) . . . . ? C1 C5 Ba C4 -112.8(4) . . . . ? C10 C5 Ba C4 124.7(6) . . . . ? C4 C5 Ba Ga2 -64.6(3) . . . . ? C1 C5 Ba Ga2 -177.4(3) . . . . ? C10 C5 Ba Ga2 60.1(4) . . . . ? C4 C5 Ba Ga1 -148.6(3) . . . . ? C1 C5 Ba Ga1 98.6(3) . . . . ? C10 C5 Ba Ga1 -23.9(4) . . . . ? C34A Ga2 Ba C14 178.2(7) . . . . ? C32B Ga2 Ba C14 17(2) . . . . ? C31B Ga2 Ba C14 67.5(7) . . . . ? C35A Ga2 Ba C14 133.1(4) . . . . ? C31A Ga2 Ba C14 89.1(3) . . . . ? C32A Ga2 Ba C14 46.5(5) . . . . ? C35B Ga2 Ba C14 112.1(5) . . . . ? C33A Ga2 Ba C14 -47(2) . . . . ? C33B Ga2 Ba C14 -158.7(7) . . . . ? C34B Ga2 Ba C14 155.9(4) . . . . ? C34A Ga2 Ba C15 150.6(7) . . . . ? C32B Ga2 Ba C15 -10(2) . . . . ? C31B Ga2 Ba C15 39.9(7) . . . . ? C35A Ga2 Ba C15 105.4(4) . . . . ? C31A Ga2 Ba C15 61.4(3) . . . . ? C32A Ga2 Ba C15 18.8(5) . . . . ? C35B Ga2 Ba C15 84.5(5) . . . . ? C33A Ga2 Ba C15 -75(2) . . . . ? C33B Ga2 Ba C15 173.7(7) . . . . ? C34B Ga2 Ba C15 128.3(4) . . . . ? C34A Ga2 Ba C13 -167.1(7) . . . . ? C32B Ga2 Ba C13 32(2) . . . . ? C31B Ga2 Ba C13 82.2(7) . . . . ? C35A Ga2 Ba C13 147.7(4) . . . . ? C31A Ga2 Ba C13 103.7(3) . . . . ? C32A Ga2 Ba C13 61.1(5) . . . . ? C35B Ga2 Ba C13 126.7(5) . . . . ? C33A Ga2 Ba C13 -33(2) . . . . ? C33B Ga2 Ba C13 -144.1(7) . . . . ? C34B Ga2 Ba C13 170.6(4) . . . . ? C34A Ga2 Ba C12 172.9(7) . . . . ? C32B Ga2 Ba C12 12(2) . . . . ? C31B Ga2 Ba C12 62.2(7) . . . . ? C35A Ga2 Ba C12 127.7(4) . . . . ? C31A Ga2 Ba C12 83.7(3) . . . . ? C32A Ga2 Ba C12 41.1(5) . . . . ? C35B Ga2 Ba C12 106.8(5) . . . . ? C33A Ga2 Ba C12 -53(2) . . . . ? C33B Ga2 Ba C12 -164.0(7) . . . . ? C34B Ga2 Ba C12 150.6(4) . . . . ? C34A Ga2 Ba C2 -45.1(7) . . . . ? C32B Ga2 Ba C2 154(2) . . . . ? C31B Ga2 Ba C2 -155.8(7) . . . . ? C35A Ga2 Ba C2 -90.3(4) . . . . ? C31A Ga2 Ba C2 -134.3(3) . . . . ? C32A Ga2 Ba C2 -176.9(5) . . . . ? C35B Ga2 Ba C2 -111.2(5) . . . . ? C33A Ga2 Ba C2 89(2) . . . . ? C33B Ga2 Ba C2 -22.0(7) . . . . ? C34B Ga2 Ba C2 -67.4(4) . . . . ? C34A Ga2 Ba C11 143.8(7) . . . . ? C32B Ga2 Ba C11 -17(2) . . . . ? C31B Ga2 Ba C11 33.1(7) . . . . ? C35A Ga2 Ba C11 98.6(4) . . . . ? C31A Ga2 Ba C11 54.7(3) . . . . ? C32A Ga2 Ba C11 12.1(5) . . . . ? C35B Ga2 Ba C11 77.7(5) . . . . ? C33A Ga2 Ba C11 -82(2) . . . . ? C33B Ga2 Ba C11 166.9(7) . . . . ? C34B Ga2 Ba C11 121.5(4) . . . . ? C34A Ga2 Ba C3 -55.9(7) . . . . ? C32B Ga2 Ba C3 143(2) . . . . ? C31B Ga2 Ba C3 -166.6(7) . . . . ? C35A Ga2 Ba C3 -101.1(4) . . . . ? C31A Ga2 Ba C3 -145.1(3) . . . . ? C32A Ga2 Ba C3 172.3(5) . . . . ? C35B Ga2 Ba C3 -122.0(5) . . . . ? C33A Ga2 Ba C3 79(2) . . . . ? C33B Ga2 Ba C3 -32.8(7) . . . . ? C34B Ga2 Ba C3 -78.2(4) . . . . ? C34A Ga2 Ba C1 -12.4(7) . . . . ? C32B Ga2 Ba C1 -173(2) . . . . ? C31B Ga2 Ba C1 -123.1(7) . . . . ? C35A Ga2 Ba C1 -57.5(4) . . . . ? C31A Ga2 Ba C1 -101.5(3) . . . . ? C32A Ga2 Ba C1 -144.1(5) . . . . ? C35B Ga2 Ba C1 -78.5(5) . . . . ? C33A Ga2 Ba C1 122(2) . . . . ? C33B Ga2 Ba C1 10.7(7) . . . . ? C34B Ga2 Ba C1 -34.6(4) . . . . ? C34A Ga2 Ba C4 -35.9(7) . . . . ? C32B Ga2 Ba C4 163(2) . . . . ? C31B Ga2 Ba C4 -146.6(7) . . . . ? C35A Ga2 Ba C4 -81.1(4) . . . . ? C31A Ga2 Ba C4 -125.1(3) . . . . ? C32A Ga2 Ba C4 -167.7(5) . . . . ? C35B Ga2 Ba C4 -102.0(5) . . . . ? C33A Ga2 Ba C4 99(2) . . . . ? C33B Ga2 Ba C4 -12.8(7) . . . . ? C34B Ga2 Ba C4 -58.2(4) . . . . ? C34A Ga2 Ba C5 -11.0(7) . . . . ? C32B Ga2 Ba C5 -172(2) . . . . ? C31B Ga2 Ba C5 -121.7(7) . . . . ? C35A Ga2 Ba C5 -56.2(4) . . . . ? C31A Ga2 Ba C5 -100.1(3) . . . . ? C32A Ga2 Ba C5 -142.7(5) . . . . ? C35B Ga2 Ba C5 -77.1(5) . . . . ? C33A Ga2 Ba C5 124(2) . . . . ? C33B Ga2 Ba C5 12.1(7) . . . . ? C34B Ga2 Ba C5 -33.3(4) . . . . ? C34A Ga2 Ba Ga1 70.2(7) . . . . ? C32B Ga2 Ba Ga1 -91(2) . . . . ? C31B Ga2 Ba Ga1 -40.5(7) . . . . ? C35A Ga2 Ba Ga1 25.1(4) . . . . ? C31A Ga2 Ba Ga1 -18.9(3) . . . . ? C32A Ga2 Ba Ga1 -61.5(5) . . . . ? C35B Ga2 Ba Ga1 4.1(5) . . . . ? C33A Ga2 Ba Ga1 -155(2) . . . . ? C33B Ga2 Ba Ga1 93.3(7) . . . . ? C34B Ga2 Ba Ga1 47.9(3) . . . . ? C23A Ga1 Ba C14 -154.0(9) . . . . ? C23B Ga1 Ba C14 159.7(6) . . . . ? C25B Ga1 Ba C14 -18.6(8) . . . . ? C24A Ga1 Ba C14 -48.5(7) . . . . ? C22B Ga1 Ba C14 102.0(5) . . . . ? C22A Ga1 Ba C14 135.4(6) . . . . ? C21A Ga1 Ba C14 79.6(6) . . . . ? C25A Ga1 Ba C14 23.3(5) . . . . ? C21B Ga1 Ba C14 47.7(5) . . . . ? C24B Ga1 Ba C14 -120.2(9) . . . . ? C23A Ga1 Ba C15 -161.2(9) . . . . ? C23B Ga1 Ba C15 152.5(6) . . . . ? C25B Ga1 Ba C15 -25.9(8) . . . . ? C24A Ga1 Ba C15 -55.7(7) . . . . ? C22B Ga1 Ba C15 94.7(5) . . . . ? C22A Ga1 Ba C15 128.1(6) . . . . ? C21A Ga1 Ba C15 72.4(6) . . . . ? C25A Ga1 Ba C15 16.0(5) . . . . ? C21B Ga1 Ba C15 40.4(5) . . . . ? C24B Ga1 Ba C15 -127.5(9) . . . . ? C23A Ga1 Ba C13 -179.4(9) . . . . ? C23B Ga1 Ba C13 134.3(6) . . . . ? C25B Ga1 Ba C13 -44.0(8) . . . . ? C24A Ga1 Ba C13 -73.9(7) . . . . ? C22B Ga1 Ba C13 76.5(5) . . . . ? C22A Ga1 Ba C13 109.9(6) . . . . ? C21A Ga1 Ba C13 54.2(6) . . . . ? C25A Ga1 Ba C13 -2.2(5) . . . . ? C21B Ga1 Ba C13 22.2(5) . . . . ? C24B Ga1 Ba C13 -145.6(9) . . . . ? C23A Ga1 Ba C12 159.3(9) . . . . ? C23B Ga1 Ba C12 113.0(6) . . . . ? C25B Ga1 Ba C12 -65.4(8) . . . . ? C24A Ga1 Ba C12 -95.2(7) . . . . ? C22B Ga1 Ba C12 55.2(5) . . . . ? C22A Ga1 Ba C12 88.6(6) . . . . ? C21A Ga1 Ba C12 32.9(6) . . . . ? C25A Ga1 Ba C12 -23.5(5) . . . . ? C21B Ga1 Ba C12 0.9(5) . . . . ? C24B Ga1 Ba C12 -167.0(9) . . . . ? C23A Ga1 Ba C2 57.8(9) . . . . ? C23B Ga1 Ba C2 11.5(6) . . . . ? C25B Ga1 Ba C2 -166.8(8) . . . . ? C24A Ga1 Ba C2 163.3(7) . . . . ? C22B Ga1 Ba C2 -46.2(5) . . . . ? C22A Ga1 Ba C2 -12.8(6) . . . . ? C21A Ga1 Ba C2 -68.6(6) . . . . ? C25A Ga1 Ba C2 -124.9(5) . . . . ? C21B Ga1 Ba C2 -100.5(5) . . . . ? C24B Ga1 Ba C2 91.6(9) . . . . ? C23A Ga1 Ba C11 170.9(9) . . . . ? C23B Ga1 Ba C11 124.6(6) . . . . ? C25B Ga1 Ba C11 -53.8(8) . . . . ? C24A Ga1 Ba C11 -83.6(7) . . . . ? C22B Ga1 Ba C11 66.8(5) . . . . ? C22A Ga1 Ba C11 100.2(6) . . . . ? C21A Ga1 Ba C11 44.5(6) . . . . ? C25A Ga1 Ba C11 -11.9(5) . . . . ? C21B Ga1 Ba C11 12.5(5) . . . . ? C24B Ga1 Ba C11 -155.4(9) . . . . ? C23A Ga1 Ba C3 29.5(9) . . . . ? C23B Ga1 Ba C3 -16.8(6) . . . . ? C25B Ga1 Ba C3 164.9(8) . . . . ? C24A Ga1 Ba C3 135.0(7) . . . . ? C22B Ga1 Ba C3 -74.5(5) . . . . ? C22A Ga1 Ba C3 -41.2(6) . . . . ? C21A Ga1 Ba C3 -96.9(6) . . . . ? C25A Ga1 Ba C3 -153.3(5) . . . . ? C21B Ga1 Ba C3 -128.8(5) . . . . ? C24B Ga1 Ba C3 63.3(9) . . . . ? C23A Ga1 Ba C1 52.1(9) . . . . ? C23B Ga1 Ba C1 5.7(6) . . . . ? C25B Ga1 Ba C1 -172.6(8) . . . . ? C24A Ga1 Ba C1 157.6(7) . . . . ? C22B Ga1 Ba C1 -52.0(5) . . . . ? C22A Ga1 Ba C1 -18.6(6) . . . . ? C21A Ga1 Ba C1 -74.3(6) . . . . ? C25A Ga1 Ba C1 -130.7(5) . . . . ? C21B Ga1 Ba C1 -106.3(5) . . . . ? C24B Ga1 Ba C1 85.8(9) . . . . ? C23A Ga1 Ba C4 10.3(9) . . . . ? C23B Ga1 Ba C4 -36.0(6) . . . . ? C25B Ga1 Ba C4 145.7(8) . . . . ? C24A Ga1 Ba C4 115.8(7) . . . . ? C22B Ga1 Ba C4 -93.7(5) . . . . ? C22A Ga1 Ba C4 -60.3(6) . . . . ? C21A Ga1 Ba C4 -116.1(6) . . . . ? C25A Ga1 Ba C4 -172.4(5) . . . . ? C21B Ga1 Ba C4 -148.0(5) . . . . ? C24B Ga1 Ba C4 44.1(9) . . . . ? C23A Ga1 Ba C5 24.8(9) . . . . ? C23B Ga1 Ba C5 -21.6(6) . . . . ? C25B Ga1 Ba C5 160.1(8) . . . . ? C24A Ga1 Ba C5 130.2(7) . . . . ? C22B Ga1 Ba C5 -79.3(5) . . . . ? C22A Ga1 Ba C5 -45.9(6) . . . . ? C21A Ga1 Ba C5 -101.6(6) . . . . ? C25A Ga1 Ba C5 -158.0(5) . . . . ? C21B Ga1 Ba C5 -133.6(5) . . . . ? C24B Ga1 Ba C5 58.5(9) . . . . ? C23A Ga1 Ba Ga2 -69.3(9) . . . . ? C23B Ga1 Ba Ga2 -115.6(6) . . . . ? C25B Ga1 Ba Ga2 66.1(7) . . . . ? C24A Ga1 Ba Ga2 36.2(7) . . . . ? C22B Ga1 Ba Ga2 -173.3(4) . . . . ? C22A Ga1 Ba Ga2 -139.9(6) . . . . ? C21A Ga1 Ba Ga2 164.3(6) . . . . ? C25A Ga1 Ba Ga2 108.0(5) . . . . ? C21B Ga1 Ba Ga2 132.4(5) . . . . ? C24B Ga1 Ba Ga2 -35.5(9) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.851 _refine_diff_density_min -0.660 _refine_diff_density_rms 0.084 #==============================================================================