# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Martin Jansen' _publ_contact_author_address ; Max-Planck-Institut fuer Festkoerperforschung 70569 Stuttgart Deutschland ; _publ_contact_author_phone '+49711 689 1500' _publ_contact_author_fax '#49711 689 1502' _publ_contact_author_email m.jansen@fkf.mpg.de _publ_section_title ; A10Tl6O2 (A = K, Rb), cluster compounds combining structural features of thallium cluster anions and of alkali-metal suboxides ; loop_ _publ_author_name _publ_author_address A.Karpov ; Max-Planck-Institut fur Festkorperforschung Heisenbergstr. 1 70569 Stuttgart Germany ; M.Jansen ; Max-Planck-Institut fur Festkorperforschung Heisenbergstr. 1 70569 Stuttgart Germany ; #=========================================================================== _publ_section_abstract ; ? ; #=========================================================================== data_K10Tl6O2 _database_code_depnum_ccdc_archive 'CCDC 299380' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'K10, O2, Tl6' _chemical_formula_sum 'K10 O2 Tl6' _chemical_formula_weight 1649.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C_m_c_m _symmetry_space_group_name_Hall -C_2c_2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 8.3755(4) _cell_length_b 32.1025(13) _cell_length_c 8.8634(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2383.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 318 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 35 _exptl_crystal_description block _exptl_crystal_colour dark-grey _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 4.597 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2768 _exptl_absorpt_coefficient_mu 42.157 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.1015 _exptl_absorpt_correction_T_max 0.1563 _exptl_absorpt_process_details ; absorption correction with SADABS, G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998). ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'SMART APEX, Bruker AXS' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 12778 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -42 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.27 _diffrn_reflns_theta_max 28.00 _reflns_number_total 1626 _reflns_number_gt 1473 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SMART32 (Bruker AXS)' _computing_data_reduction 'SMART32 (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+66.6497P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00019(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1626 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0355 _refine_ls_wR_factor_ref 0.0950 _refine_ls_wR_factor_gt 0.0918 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_restrained_S_all 1.127 _refine_ls_shift/su_max 0.192 _refine_ls_shift/su_mean 0.047 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 Tl1 Tl 0.0000 0.184388(15) 0.55877(6) 0.04200(18) Uani 1 2 d S . . Tl2 Tl 0.0000 0.077589(16) 0.54103(6) 0.04646(19) Uani 1 2 d S . . Tl3 Tl 0.21363(7) 0.12614(2) 0.7500 0.0497(2) Uani 1 2 d S . . K1 K 0.2026(3) 0.00691(9) 0.2500 0.0422(7) Uani 1 2 d S . . K2 K 0.5000 0.05231(11) 0.5360(4) 0.0554(8) Uani 1 2 d S . . K3 K 0.2255(4) 0.26850(10) 0.7500 0.0464(7) Uani 1 2 d S . . K4 K 0.2531(6) 0.12404(14) 0.2500 0.0771(15) Uani 1 2 d S . . K5 K 0.0000 0.31884(12) 0.4673(3) 0.0503(8) Uani 1 2 d S . . O1 O 0.0000 0.3263(4) 0.7500 0.029(2) Uani 1 4 d S . . O2 O 0.5000 0.0181(6) 0.2500 0.055(4) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tl1 0.0660(4) 0.0304(3) 0.0296(3) 0.00461(18) 0.000 0.000 Tl2 0.0781(4) 0.0298(3) 0.0315(3) -0.00315(19) 0.000 0.000 Tl3 0.0291(3) 0.0618(4) 0.0581(4) 0.000 0.000 0.0000(2) K1 0.0366(14) 0.0406(15) 0.0494(17) 0.000 0.000 -0.0020(11) K2 0.065(2) 0.0464(18) 0.055(2) -0.0026(15) 0.000 0.000 K3 0.0448(16) 0.0457(16) 0.0487(17) 0.000 0.000 0.0126(13) K4 0.089(3) 0.088(3) 0.054(2) 0.000 0.000 -0.059(3) K5 0.071(2) 0.062(2) 0.0180(12) -0.0009(12) 0.000 0.000 O1 0.031(6) 0.034(6) 0.021(5) 0.000 0.000 0.000 O2 0.029(7) 0.100(13) 0.035(7) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tl1 Tl3 3.0937(6) 3_556 ? Tl1 Tl3 3.0937(6) . ? Tl1 Tl1 3.3900(10) 10_557 ? Tl1 Tl2 3.4321(7) . ? Tl1 K3 3.706(3) . ? Tl1 K3 3.706(3) 3_556 ? Tl1 K3 3.881(3) 15_455 ? Tl1 K3 3.881(3) 13_556 ? Tl1 K4 3.967(4) 3 ? Tl1 K4 3.967(4) . ? Tl1 K5 4.1954(3) 13_456 ? Tl1 K5 4.1954(3) 13_556 ? Tl2 Tl3 3.0102(6) . ? Tl2 Tl3 3.0102(6) 3_556 ? Tl2 K4 3.656(3) 3 ? Tl2 K4 3.656(3) . ? Tl2 K1 3.697(3) 9_556 ? Tl2 K1 3.697(3) 11_556 ? Tl2 Tl2 3.7044(11) 10_557 ? Tl2 K1 3.832(2) 3 ? Tl2 K1 3.832(2) . ? Tl2 K2 4.2659(7) 1_455 ? Tl2 K2 4.2659(7) . ? Tl3 Tl2 3.0102(6) 10_557 ? Tl3 Tl1 3.0937(6) 10_557 ? Tl3 K5 3.547(2) 6 ? Tl3 K5 3.547(2) 13_556 ? Tl3 Tl3 3.5784(11) 3_556 ? Tl3 K2 3.869(3) 10_557 ? Tl3 K2 3.869(3) . ? Tl3 K1 4.272(3) 11_556 ? K1 O2 2.516(4) . ? K1 K1 3.394(6) 3 ? K1 K2 3.663(4) 9_656 ? K1 K2 3.663(4) 2_654 ? K1 Tl2 3.697(3) 2_554 ? K1 Tl2 3.697(3) 9_556 ? K1 K4 3.784(5) . ? K1 Tl2 3.832(2) 10_556 ? K1 K2 3.841(4) . ? K1 K2 3.841(4) 10_556 ? K1 Tl3 4.272(3) 11 ? K2 O2 2.763(8) . ? K2 O2 2.950(15) 9_656 ? K2 K2 3.419(7) 9_656 ? K2 K1 3.663(4) 11_556 ? K2 K1 3.663(4) 9_656 ? K2 K2 3.793(8) 10_557 ? K2 K1 3.841(4) 3_655 ? K2 Tl3 3.869(3) 3_656 ? K2 K4 4.001(6) . ? K2 K4 4.001(6) 3_655 ? K3 O1 2.648(9) . ? K3 K4 3.454(5) 13_556 ? K3 K5 3.529(3) . ? K3 K5 3.529(3) 10_557 ? K3 Tl1 3.706(3) 10_557 ? K3 K3 3.777(7) 3_556 ? K3 Tl1 3.881(3) 6 ? K3 Tl1 3.881(3) 13_556 ? K3 K5 4.106(4) 13_556 ? K3 K5 4.106(4) 6 ? K3 K3 4.598(7) 3_656 ? K4 O1 2.611(8) 13_556 ? K4 K3 3.454(5) 13_556 ? K4 Tl2 3.656(3) 10_556 ? K4 K5 3.731(4) 13_556 ? K4 K5 3.731(4) 6_554 ? K4 Tl1 3.967(4) 10_556 ? K4 K2 4.001(6) 10_556 ? K4 K4 4.136(10) 3_655 ? K5 O1 2.517(3) . ? K5 K3 3.529(3) 3_556 ? K5 Tl3 3.547(2) 15_455 ? K5 Tl3 3.547(2) 13_556 ? K5 K4 3.731(4) 13_556 ? K5 K4 3.731(4) 15_456 ? K5 K5 3.852(6) 10_556 ? K5 K3 4.106(4) 15_455 ? K5 K3 4.106(4) 13_556 ? K5 K2 4.137(5) 13_556 ? K5 Tl1 4.1954(3) 13_456 ? O1 K5 2.517(3) 10_557 ? O1 K4 2.611(8) 13_556 ? O1 K4 2.611(8) 15_456 ? O1 K3 2.648(9) 3_556 ? O2 K1 2.516(4) 3_655 ? O2 K2 2.763(8) 10_556 ? O2 K2 2.950(15) 2_654 ? O2 K2 2.950(15) 9_656 ? 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 Tl3 Tl1 Tl3 70.67(2) 3_556 . ? Tl3 Tl1 Tl1 56.778(11) 3_556 10_557 ? Tl3 Tl1 Tl1 56.778(11) . 10_557 ? Tl3 Tl1 Tl2 54.640(14) 3_556 . ? Tl3 Tl1 Tl2 54.640(14) . . ? Tl1 Tl1 Tl2 92.626(12) 10_557 . ? Tl3 Tl1 K3 118.99(3) 3_556 . ? Tl3 Tl1 K3 83.98(4) . . ? Tl1 Tl1 K3 62.78(3) 10_557 . ? Tl2 Tl1 K3 138.49(4) . . ? Tl3 Tl1 K3 83.98(4) 3_556 3_556 ? Tl3 Tl1 K3 118.99(3) . 3_556 ? Tl1 Tl1 K3 62.78(3) 10_557 3_556 ? Tl2 Tl1 K3 138.49(4) . 3_556 ? K3 Tl1 K3 61.28(9) . 3_556 ? Tl3 Tl1 K3 106.22(4) 3_556 15_455 ? Tl3 Tl1 K3 164.68(5) . 15_455 ? Tl1 Tl1 K3 134.84(4) 10_557 15_455 ? Tl2 Tl1 K3 110.91(5) . 15_455 ? K3 Tl1 K3 109.908(17) . 15_455 ? K3 Tl1 K3 74.73(2) 3_556 15_455 ? Tl3 Tl1 K3 164.68(5) 3_556 13_556 ? Tl3 Tl1 K3 106.22(4) . 13_556 ? Tl1 Tl1 K3 134.84(4) 10_557 13_556 ? Tl2 Tl1 K3 110.91(5) . 13_556 ? K3 Tl1 K3 74.73(2) . 13_556 ? K3 Tl1 K3 109.908(17) 3_556 13_556 ? K3 Tl1 K3 72.65(8) 15_455 13_556 ? Tl3 Tl1 K4 76.92(6) 3_556 3 ? Tl3 Tl1 K4 113.07(5) . 3 ? Tl1 Tl1 K4 133.62(6) 10_557 3 ? Tl2 Tl1 K4 58.70(5) . 3 ? K3 Tl1 K4 160.70(6) . 3 ? K3 Tl1 K4 113.52(6) 3_556 3 ? K3 Tl1 K4 52.22(7) 15_455 3 ? K3 Tl1 K4 91.17(7) 13_556 3 ? Tl3 Tl1 K4 113.07(5) 3_556 . ? Tl3 Tl1 K4 76.92(6) . . ? Tl1 Tl1 K4 133.62(6) 10_557 . ? Tl2 Tl1 K4 58.70(5) . . ? K3 Tl1 K4 113.52(6) . . ? K3 Tl1 K4 160.70(6) 3_556 . ? K3 Tl1 K4 91.17(7) 15_455 . ? K3 Tl1 K4 52.22(7) 13_556 . ? K4 Tl1 K4 64.60(11) 3 . ? Tl3 Tl1 K5 55.80(5) 3_556 13_456 ? Tl3 Tl1 K5 126.34(5) . 13_456 ? Tl1 Tl1 K5 93.16(4) 10_557 13_456 ? Tl2 Tl1 K5 88.44(5) . 13_456 ? K3 Tl1 K5 123.50(7) . 13_456 ? K3 Tl1 K5 62.25(7) 3_556 13_456 ? K3 Tl1 K5 51.64(6) 15_455 13_456 ? K3 Tl1 K5 124.20(6) 13_556 13_456 ? K4 Tl1 K5 54.31(7) 3 13_456 ? K4 Tl1 K5 118.90(7) . 13_456 ? Tl3 Tl1 K5 126.34(5) 3_556 13_556 ? Tl3 Tl1 K5 55.80(5) . 13_556 ? Tl1 Tl1 K5 93.16(4) 10_557 13_556 ? Tl2 Tl1 K5 88.44(5) . 13_556 ? K3 Tl1 K5 62.25(7) . 13_556 ? K3 Tl1 K5 123.50(7) 3_556 13_556 ? K3 Tl1 K5 124.20(6) 15_455 13_556 ? K3 Tl1 K5 51.64(6) 13_556 13_556 ? K4 Tl1 K5 118.90(7) 3 13_556 ? K4 Tl1 K5 54.31(7) . 13_556 ? K5 Tl1 K5 173.08(8) 13_456 13_556 ? Tl3 Tl2 Tl3 72.94(2) . 3_556 ? Tl3 Tl2 Tl1 56.948(15) . . ? Tl3 Tl2 Tl1 56.948(15) 3_556 . ? Tl3 Tl2 K4 124.58(8) . 3 ? Tl3 Tl2 K4 83.01(4) 3_556 3 ? Tl1 Tl2 K4 67.97(8) . 3 ? Tl3 Tl2 K4 83.01(4) . . ? Tl3 Tl2 K4 124.58(8) 3_556 . ? Tl1 Tl2 K4 67.97(8) . . ? K4 Tl2 K4 70.86(15) 3 . ? Tl3 Tl2 K1 110.15(3) . 9_556 ? Tl3 Tl2 K1 78.39(4) 3_556 9_556 ? Tl1 Tl2 K1 135.24(4) . 9_556 ? K4 Tl2 K1 112.74(10) 3 9_556 ? K4 Tl2 K1 156.74(8) . 9_556 ? Tl3 Tl2 K1 78.39(4) . 11_556 ? Tl3 Tl2 K1 110.15(3) 3_556 11_556 ? Tl1 Tl2 K1 135.24(4) . 11_556 ? K4 Tl2 K1 156.74(8) 3 11_556 ? K4 Tl2 K1 112.74(10) . 11_556 ? K1 Tl2 K1 54.64(9) 9_556 11_556 ? Tl3 Tl2 Tl2 52.024(11) . 10_557 ? Tl3 Tl2 Tl2 52.024(11) 3_556 10_557 ? Tl1 Tl2 Tl2 87.374(12) . 10_557 ? K4 Tl2 Tl2 134.87(4) 3 10_557 ? K4 Tl2 Tl2 134.87(4) . 10_557 ? K1 Tl2 Tl2 59.94(2) 9_556 10_557 ? K1 Tl2 Tl2 59.94(2) 11_556 10_557 ? Tl3 Tl2 K1 169.76(4) . 3 ? Tl3 Tl2 K1 117.23(4) 3_556 3 ? Tl1 Tl2 K1 128.49(4) . 3 ? K4 Tl2 K1 60.65(8) 3 3 ? K4 Tl2 K1 91.33(5) . 3 ? K1 Tl2 K1 72.51(3) 9_556 3 ? K1 Tl2 K1 96.09(4) 11_556 3 ? Tl2 Tl2 K1 132.32(3) 10_557 3 ? Tl3 Tl2 K1 117.23(4) . . ? Tl3 Tl2 K1 169.76(4) 3_556 . ? Tl1 Tl2 K1 128.49(4) . . ? K4 Tl2 K1 91.33(5) 3 . ? K4 Tl2 K1 60.65(8) . . ? K1 Tl2 K1 96.09(4) 9_556 . ? K1 Tl2 K1 72.51(3) 11_556 . ? Tl2 Tl2 K1 132.32(3) 10_557 . ? K1 Tl2 K1 52.58(8) 3 . ? Tl3 Tl2 K2 133.50(5) . 1_455 ? Tl3 Tl2 K2 61.41(5) 3_556 1_455 ? Tl1 Tl2 K2 100.98(5) . 1_455 ? K4 Tl2 K2 60.08(10) 3 1_455 ? K4 Tl2 K2 129.74(8) . 1_455 ? K1 Tl2 K2 54.20(6) 9_556 1_455 ? K1 Tl2 K2 108.43(7) 11_556 1_455 ? Tl2 Tl2 K2 90.60(5) 10_557 1_455 ? K1 Tl2 K2 56.33(6) 3 1_455 ? K1 Tl2 K2 108.37(7) . 1_455 ? Tl3 Tl2 K2 61.41(5) . . ? Tl3 Tl2 K2 133.50(5) 3_556 . ? Tl1 Tl2 K2 100.98(5) . . ? K4 Tl2 K2 129.74(8) 3 . ? K4 Tl2 K2 60.08(10) . . ? K1 Tl2 K2 108.43(7) 9_556 . ? K1 Tl2 K2 54.20(6) 11_556 . ? Tl2 Tl2 K2 90.60(5) 10_557 . ? K1 Tl2 K2 108.37(7) 3 . ? K1 Tl2 K2 56.33(6) . . ? K2 Tl2 K2 158.03(9) 1_455 . ? Tl2 Tl3 Tl2 75.95(2) . 10_557 ? Tl2 Tl3 Tl1 68.412(15) . . ? Tl2 Tl3 Tl1 107.838(19) 10_557 . ? Tl2 Tl3 Tl1 107.838(19) . 10_557 ? Tl2 Tl3 Tl1 68.412(15) 10_557 10_557 ? Tl1 Tl3 Tl1 66.44(2) . 10_557 ? Tl2 Tl3 K5 173.64(4) . 6 ? Tl2 Tl3 K5 109.00(5) 10_557 6 ? Tl1 Tl3 K5 112.80(6) . 6 ? Tl1 Tl3 K5 78.03(4) 10_557 6 ? Tl2 Tl3 K5 109.00(5) . 13_556 ? Tl2 Tl3 K5 173.64(4) 10_557 13_556 ? Tl1 Tl3 K5 78.03(4) . 13_556 ? Tl1 Tl3 K5 112.80(6) 10_557 13_556 ? K5 Tl3 K5 65.77(9) 6 13_556 ? Tl2 Tl3 Tl3 53.531(11) . 3_556 ? Tl2 Tl3 Tl3 53.531(11) 10_557 3_556 ? Tl1 Tl3 Tl3 54.666(11) . 3_556 ? Tl1 Tl3 Tl3 54.666(11) 10_557 3_556 ? K5 Tl3 Tl3 132.54(4) 6 3_556 ? K5 Tl3 Tl3 132.54(4) 13_556 3_556 ? Tl2 Tl3 K2 110.67(5) . 10_557 ? Tl2 Tl3 K2 75.50(4) 10_557 10_557 ? Tl1 Tl3 K2 175.90(5) . 10_557 ? Tl1 Tl3 K2 117.40(5) 10_557 10_557 ? K5 Tl3 K2 67.65(7) 6 10_557 ? K5 Tl3 K2 98.75(5) 13_556 10_557 ? Tl3 Tl3 K2 128.31(3) 3_556 10_557 ? Tl2 Tl3 K2 75.50(4) . . ? Tl2 Tl3 K2 110.67(5) 10_557 . ? Tl1 Tl3 K2 117.40(5) . . ? Tl1 Tl3 K2 175.90(5) 10_557 . ? K5 Tl3 K2 98.75(5) 6 . ? K5 Tl3 K2 67.65(7) 13_556 . ? Tl3 Tl3 K2 128.31(3) 3_556 . ? K2 Tl3 K2 58.71(10) 10_557 . ? Tl2 Tl3 K1 57.96(3) . 11_556 ? Tl2 Tl3 K1 57.96(3) 10_557 11_556 ? Tl1 Tl3 K1 126.29(3) . 11_556 ? Tl1 Tl3 K1 126.29(3) 10_557 11_556 ? K5 Tl3 K1 120.83(6) 6 11_556 ? K5 Tl3 K1 120.83(6) 13_556 11_556 ? Tl3 Tl3 K1 88.76(4) 3_556 11_556 ? K2 Tl3 K1 53.20(6) 10_557 11_556 ? K2 Tl3 K1 53.20(6) . 11_556 ? O2 K1 K1 171.8(4) . 3 ? O2 K1 K2 53.2(3) . 9_656 ? K1 K1 K2 132.85(6) 3 9_656 ? O2 K1 K2 53.2(3) . 2_654 ? K1 K1 K2 132.85(6) 3 2_654 ? K2 K1 K2 62.37(12) 9_656 2_654 ? O2 K1 Tl2 124.0(3) . 2_554 ? K1 K1 Tl2 62.68(4) 3 2_554 ? K2 K1 Tl2 100.99(9) 9_656 2_554 ? K2 K1 Tl2 70.84(6) 2_654 2_554 ? O2 K1 Tl2 124.0(3) . 9_556 ? K1 K1 Tl2 62.68(4) 3 9_556 ? K2 K1 Tl2 70.84(6) 9_656 9_556 ? K2 K1 Tl2 100.99(9) 2_654 9_556 ? Tl2 K1 Tl2 60.13(5) 2_554 9_556 ? O2 K1 K4 75.4(4) . . ? K1 K1 K4 96.41(9) 3 . ? K2 K1 K4 116.09(11) 9_656 . ? K2 K1 K4 116.09(11) 2_654 . ? Tl2 K1 K4 141.30(7) 2_554 . ? Tl2 K1 K4 141.30(7) 9_556 . ? O2 K1 Tl2 110.7(3) . . ? K1 K1 Tl2 63.71(4) 3 . ? K2 K1 Tl2 105.07(6) 9_656 . ? K2 K1 Tl2 163.16(9) 2_654 . ? Tl2 K1 Tl2 124.64(8) 2_554 . ? Tl2 K1 Tl2 83.91(4) 9_556 . ? K4 K1 Tl2 57.39(6) . . ? O2 K1 Tl2 110.7(3) . 10_556 ? K1 K1 Tl2 63.71(4) 3 10_556 ? K2 K1 Tl2 163.16(9) 9_656 10_556 ? K2 K1 Tl2 105.07(6) 2_654 10_556 ? Tl2 K1 Tl2 83.91(4) 2_554 10_556 ? Tl2 K1 Tl2 124.64(8) 9_556 10_556 ? K4 K1 Tl2 57.39(6) . 10_556 ? Tl2 K1 Tl2 84.63(6) . 10_556 ? O2 K1 K2 45.91(18) . . ? K1 K1 K2 130.43(5) 3 . ? K2 K1 K2 54.14(10) 9_656 . ? K2 K1 K2 95.61(8) 2_654 . ? Tl2 K1 K2 155.04(10) 2_554 . ? Tl2 K1 K2 104.20(6) 9_556 . ? K4 K1 K2 63.29(9) . . ? Tl2 K1 K2 67.56(5) . . ? Tl2 K1 K2 120.45(9) 10_556 . ? O2 K1 K2 45.91(18) . 10_556 ? K1 K1 K2 130.43(5) 3 10_556 ? K2 K1 K2 95.61(8) 9_656 10_556 ? K2 K1 K2 54.14(10) 2_654 10_556 ? Tl2 K1 K2 104.20(6) 2_554 10_556 ? Tl2 K1 K2 155.04(10) 9_556 10_556 ? K4 K1 K2 63.29(9) . 10_556 ? Tl2 K1 K2 120.45(9) . 10_556 ? Tl2 K1 K2 67.56(5) 10_556 10_556 ? K2 K1 K2 82.59(11) . 10_556 ? O2 K1 Tl3 96.9(4) . 11 ? K1 K1 Tl3 91.24(4) 3 11 ? K2 K1 Tl3 57.75(7) 9_656 11 ? K2 K1 Tl3 57.75(7) 2_654 11 ? Tl2 K1 Tl3 43.64(3) 2_554 11 ? Tl2 K1 Tl3 43.64(3) 9_556 11 ? K4 K1 Tl3 172.35(11) . 11 ? Tl2 K1 Tl3 126.98(5) . 11 ? Tl2 K1 Tl3 126.98(5) 10_556 11 ? K2 K1 Tl3 111.43(8) . 11 ? K2 K1 Tl3 111.43(8) 10_556 11 ? O2 K2 O2 106.57(17) . 9_656 ? O2 K2 K2 55.8(4) . 9_656 ? O2 K2 K2 50.8(3) 9_656 9_656 ? O2 K2 K1 105.6(3) . 11_556 ? O2 K2 K1 43.07(6) 9_656 11_556 ? K2 K2 K1 65.59(9) 9_656 11_556 ? O2 K2 K1 105.6(3) . 9_656 ? O2 K2 K1 43.07(6) 9_656 9_656 ? K2 K2 K1 65.59(9) 9_656 9_656 ? K1 K2 K1 85.69(11) 11_556 9_656 ? O2 K2 K2 156.5(4) . 10_557 ? O2 K2 K2 50.0(2) 9_656 10_557 ? K2 K2 K2 100.76(13) 9_656 10_557 ? K1 K2 K2 58.81(6) 11_556 10_557 ? K1 K2 K2 58.81(6) 9_656 10_557 ? O2 K2 K1 40.85(7) . . ? O2 K2 K1 97.7(2) 9_656 . ? K2 K2 K1 60.27(9) 9_656 . ? K1 K2 K1 72.77(6) 11_556 . ? K1 K2 K1 125.86(10) 9_656 . ? K2 K2 K1 131.30(5) 10_557 . ? O2 K2 K1 40.85(7) . 3_655 ? O2 K2 K1 97.7(2) 9_656 3_655 ? K2 K2 K1 60.27(9) 9_656 3_655 ? K1 K2 K1 125.86(10) 11_556 3_655 ? K1 K2 K1 72.77(6) 9_656 3_655 ? K2 K2 K1 131.30(5) 10_557 3_655 ? K1 K2 K1 80.85(10) . 3_655 ? O2 K2 Tl3 133.9(2) . 3_656 ? O2 K2 Tl3 98.9(2) 9_656 3_656 ? K2 K2 Tl3 133.90(9) 9_656 3_656 ? K1 K2 Tl3 119.06(10) 11_556 3_656 ? K1 K2 Tl3 69.05(6) 9_656 3_656 ? K2 K2 Tl3 60.64(5) 10_557 3_656 ? K1 K2 Tl3 163.33(11) . 3_656 ? K1 K2 Tl3 98.86(5) 3_655 3_656 ? O2 K2 Tl3 133.9(2) . . ? O2 K2 Tl3 98.9(2) 9_656 . ? K2 K2 Tl3 133.90(9) 9_656 . ? K1 K2 Tl3 69.05(6) 11_556 . ? K1 K2 Tl3 119.06(10) 9_656 . ? K2 K2 Tl3 60.64(5) 10_557 . ? K1 K2 Tl3 98.86(5) . . ? K1 K2 Tl3 163.33(11) 3_655 . ? Tl3 K2 Tl3 76.63(7) 3_656 . ? O2 K2 K4 69.4(3) . . ? O2 K2 K4 148.02(8) 9_656 . ? K2 K2 K4 116.56(14) 9_656 . ? K1 K2 K4 105.98(7) 11_556 . ? K1 K2 K4 168.07(9) 9_656 . ? K2 K2 K4 129.32(7) 10_557 . ? K1 K2 K4 57.65(8) . . ? K1 K2 K4 97.78(10) 3_655 . ? Tl3 K2 K4 106.17(9) 3_656 . ? Tl3 K2 K4 68.75(7) . . ? O2 K2 K4 69.4(3) . 3_655 ? O2 K2 K4 148.02(8) 9_656 3_655 ? K2 K2 K4 116.56(14) 9_656 3_655 ? K1 K2 K4 168.07(9) 11_556 3_655 ? K1 K2 K4 105.98(7) 9_656 3_655 ? K2 K2 K4 129.32(7) 10_557 3_655 ? K1 K2 K4 97.78(10) . 3_655 ? K1 K2 K4 57.65(8) 3_655 3_655 ? Tl3 K2 K4 68.75(7) 3_656 3_655 ? Tl3 K2 K4 106.17(9) . 3_655 ? K4 K2 K4 62.26(12) . 3_655 ? O1 K3 K4 48.5(2) . 13_556 ? O1 K3 K5 45.37(6) . . ? K4 K3 K5 64.57(9) 13_556 . ? O1 K3 K5 45.37(6) . 10_557 ? K4 K3 K5 64.57(9) 13_556 10_557 ? K5 K3 K5 90.46(11) . 10_557 ? O1 K3 Tl1 98.47(18) . . ? K4 K3 Tl1 138.96(9) 13_556 . ? K5 K3 Tl1 74.70(7) . . ? K5 K3 Tl1 112.68(10) 10_557 . ? O1 K3 Tl1 98.47(18) . 10_557 ? K4 K3 Tl1 138.96(9) 13_556 10_557 ? K5 K3 Tl1 112.68(10) . 10_557 ? K5 K3 Tl1 74.70(7) 10_557 10_557 ? Tl1 K3 Tl1 54.44(5) . 10_557 ? O1 K3 K3 44.5(2) . 3_556 ? K4 K3 K3 92.98(10) 13_556 3_556 ? K5 K3 K3 57.65(6) . 3_556 ? K5 K3 K3 57.65(6) 10_557 3_556 ? Tl1 K3 K3 59.36(5) . 3_556 ? Tl1 K3 K3 59.36(5) 10_557 3_556 ? O1 K3 Tl1 98.59(15) . 6 ? K4 K3 Tl1 65.17(7) 13_556 6 ? K5 K3 Tl1 129.73(11) . 6 ? K5 K3 Tl1 68.78(4) 10_557 6 ? Tl1 K3 Tl1 155.29(8) . 6 ? Tl1 K3 Tl1 105.27(2) 10_557 6 ? K3 K3 Tl1 126.33(4) 3_556 6 ? O1 K3 Tl1 98.59(15) . 13_556 ? K4 K3 Tl1 65.17(7) 13_556 13_556 ? K5 K3 Tl1 68.78(4) . 13_556 ? K5 K3 Tl1 129.73(11) 10_557 13_556 ? Tl1 K3 Tl1 105.27(2) . 13_556 ? Tl1 K3 Tl1 155.29(8) 10_557 13_556 ? K3 K3 Tl1 126.33(4) 3_556 13_556 ? Tl1 K3 Tl1 89.68(7) 6 13_556 ? O1 K3 K5 151.41(6) . 13_556 ? K4 K3 K5 130.76(11) 13_556 13_556 ? K5 K3 K5 106.22(5) . 13_556 ? K5 K3 K5 160.97(9) 10_557 13_556 ? Tl1 K3 K5 64.73(5) . 13_556 ? Tl1 K3 K5 90.14(8) 10_557 13_556 ? K3 K3 K5 124.05(5) 3_556 13_556 ? Tl1 K3 K5 105.38(8) 6 13_556 ? Tl1 K3 K5 66.65(6) 13_556 13_556 ? O1 K3 K5 151.41(6) . 6 ? K4 K3 K5 130.76(11) 13_556 6 ? K5 K3 K5 160.97(9) . 6 ? K5 K3 K5 106.22(5) 10_557 6 ? Tl1 K3 K5 90.14(8) . 6 ? Tl1 K3 K5 64.73(5) 10_557 6 ? K3 K3 K5 124.05(5) 3_556 6 ? Tl1 K3 K5 66.65(6) 6 6 ? Tl1 K3 K5 105.38(8) 13_556 6 ? K5 K3 K5 55.95(9) 13_556 6 ? O1 K3 K3 135.5(2) . 3_656 ? K4 K3 K3 87.02(10) 13_556 3_656 ? K5 K3 K3 122.35(6) . 3_656 ? K5 K3 K3 122.35(6) 10_557 3_656 ? Tl1 K3 K3 120.64(5) . 3_656 ? Tl1 K3 K3 120.64(5) 10_557 3_656 ? K3 K3 K3 180.0 3_556 3_656 ? Tl1 K3 K3 53.67(4) 6 3_656 ? Tl1 K3 K3 53.67(4) 13_556 3_656 ? K5 K3 K3 55.95(5) 13_556 3_656 ? K5 K3 K3 55.95(5) 6 3_656 ? O1 K4 K3 49.4(2) 13_556 13_556 ? O1 K4 Tl2 135.08(4) 13_556 10_556 ? K3 K4 Tl2 115.94(12) 13_556 10_556 ? O1 K4 Tl2 135.08(4) 13_556 . ? K3 K4 Tl2 115.94(12) 13_556 . ? Tl2 K4 Tl2 89.73(8) 10_556 . ? O1 K4 K5 42.34(5) 13_556 13_556 ? K3 K4 K5 58.69(8) 13_556 13_556 ? Tl2 K4 K5 174.62(16) 10_556 13_556 ? Tl2 K4 K5 92.75(4) . 13_556 ? O1 K4 K5 42.34(5) 13_556 6_554 ? K3 K4 K5 58.69(8) 13_556 6_554 ? Tl2 K4 K5 92.75(4) 10_556 6_554 ? Tl2 K4 K5 174.62(16) . 6_554 ? K5 K4 K5 84.38(11) 13_556 6_554 ? O1 K4 K1 134.0(3) 13_556 . ? K3 K4 K1 176.57(17) 13_556 . ? Tl2 K4 K1 61.97(6) 10_556 . ? Tl2 K4 K1 61.97(6) . . ? K5 K4 K1 123.39(13) 13_556 . ? K5 K4 K1 123.39(13) 6_554 . ? O1 K4 Tl1 97.19(18) 13_556 . ? K3 K4 Tl1 62.62(8) 13_556 . ? Tl2 K4 Tl1 112.09(13) 10_556 . ? Tl2 K4 Tl1 53.33(5) . . ? K5 K4 Tl1 65.97(5) 13_556 . ? K5 K4 Tl1 121.30(13) 6_554 . ? K1 K4 Tl1 115.19(7) . . ? O1 K4 Tl1 97.19(18) 13_556 10_556 ? K3 K4 Tl1 62.62(8) 13_556 10_556 ? Tl2 K4 Tl1 53.33(5) 10_556 10_556 ? Tl2 K4 Tl1 112.09(13) . 10_556 ? K5 K4 Tl1 121.30(13) 13_556 10_556 ? K5 K4 Tl1 65.97(5) 6_554 10_556 ? K1 K4 Tl1 115.19(7) . 10_556 ? Tl1 K4 Tl1 87.24(12) . 10_556 ? O1 K4 K2 86.7(2) 13_556 10_556 ? K3 K4 K2 123.22(9) 13_556 10_556 ? Tl2 K4 K2 67.54(6) 10_556 10_556 ? Tl2 K4 K2 120.79(13) . 10_556 ? K5 K4 K2 114.95(14) 13_556 10_556 ? K5 K4 K2 64.58(9) 6_554 10_556 ? K1 K4 K2 59.06(9) . 10_556 ? Tl1 K4 K2 173.97(11) . 10_556 ? Tl1 K4 K2 96.90(5) 10_556 10_556 ? O1 K4 K2 86.7(2) 13_556 . ? K3 K4 K2 123.22(9) 13_556 . ? Tl2 K4 K2 120.79(13) 10_556 . ? Tl2 K4 K2 67.54(6) . . ? K5 K4 K2 64.58(9) 13_556 . ? K5 K4 K2 114.95(14) 6_554 . ? K1 K4 K2 59.06(9) . . ? Tl1 K4 K2 96.90(5) . . ? Tl1 K4 K2 173.97(11) 10_556 . ? K2 K4 K2 78.64(14) 10_556 . ? O1 K4 K4 37.6(2) 13_556 3_655 ? K3 K4 K4 87.02(10) 13_556 3_655 ? Tl2 K4 K4 125.43(8) 10_556 3_655 ? Tl2 K4 K4 125.43(8) . 3_655 ? K5 K4 K4 56.33(8) 13_556 3_655 ? K5 K4 K4 56.33(8) 6_554 3_655 ? K1 K4 K4 96.41(9) . 3_655 ? Tl1 K4 K4 122.30(5) . 3_655 ? Tl1 K4 K4 122.30(5) 10_556 3_655 ? K2 K4 K4 58.87(6) 10_556 3_655 ? K2 K4 K4 58.87(6) . 3_655 ? O1 K5 K3 48.5(2) . 3_556 ? O1 K5 K3 48.5(2) . . ? K3 K5 K3 64.70(11) 3_556 . ? O1 K5 Tl3 119.53(19) . 15_455 ? K3 K5 Tl3 104.58(5) 3_556 15_455 ? K3 K5 Tl3 167.24(8) . 15_455 ? O1 K5 Tl3 119.53(19) . 13_556 ? K3 K5 Tl3 167.24(8) 3_556 13_556 ? K3 K5 Tl3 104.58(5) . 13_556 ? Tl3 K5 Tl3 85.09(7) 15_455 13_556 ? O1 K5 K4 44.32(17) . 13_556 ? K3 K5 K4 92.57(8) 3_556 13_556 ? K3 K5 K4 56.74(10) . 13_556 ? Tl3 K5 K4 119.65(13) 15_455 13_556 ? Tl3 K5 K4 75.23(6) 13_556 13_556 ? O1 K5 K4 44.32(17) . 15_456 ? K3 K5 K4 56.74(10) 3_556 15_456 ? K3 K5 K4 92.57(8) . 15_456 ? Tl3 K5 K4 75.23(6) 15_455 15_456 ? Tl3 K5 K4 119.65(13) 13_556 15_456 ? K4 K5 K4 67.33(16) 13_556 15_456 ? O1 K5 K5 174.5(3) . 10_556 ? K3 K5 K5 135.23(5) 3_556 10_556 ? K3 K5 K5 135.23(5) . 10_556 ? Tl3 K5 K5 57.11(4) 15_455 10_556 ? Tl3 K5 K5 57.11(4) 13_556 10_556 ? K4 K5 K5 132.19(5) 13_556 10_556 ? K4 K5 K5 132.19(5) 15_456 10_556 ? O1 K5 K3 122.2(2) . 15_455 ? K3 K5 K3 73.78(5) 3_556 15_455 ? K3 K5 K3 108.67(9) . 15_455 ? Tl3 K5 K3 72.94(6) 15_455 15_455 ? Tl3 K5 K3 117.64(8) 13_556 15_455 ? K4 K5 K3 163.98(11) 13_556 15_455 ? K4 K5 K3 109.90(10) 15_456 15_455 ? K5 K5 K3 62.02(4) 10_556 15_455 ? O1 K5 K3 122.2(2) . 13_556 ? K3 K5 K3 108.67(9) 3_556 13_556 ? K3 K5 K3 73.78(5) . 13_556 ? Tl3 K5 K3 117.64(8) 15_455 13_556 ? Tl3 K5 K3 72.94(6) 13_556 13_556 ? K4 K5 K3 109.90(10) 13_556 13_556 ? K4 K5 K3 163.98(11) 15_456 13_556 ? K5 K5 K3 62.02(4) 10_556 13_556 ? K3 K5 K3 68.11(11) 15_455 13_556 ? O1 K5 K2 84.9(3) . 13_556 ? K3 K5 K2 117.57(10) 3_556 13_556 ? K3 K5 K2 117.57(10) . 13_556 ? Tl3 K5 K2 59.88(6) 15_455 13_556 ? Tl3 K5 K2 59.88(6) 13_556 13_556 ? K4 K5 K2 60.87(10) 13_556 13_556 ? K4 K5 K2 60.87(10) 15_456 13_556 ? K5 K5 K2 89.59(6) 10_556 13_556 ? K3 K5 K2 132.81(8) 15_455 13_556 ? K3 K5 K2 132.81(8) 13_556 13_556 ? O1 K5 Tl1 93.28(4) . 13_456 ? K3 K5 Tl1 59.58(5) 3_556 13_456 ? K3 K5 Tl1 124.19(9) . 13_456 ? Tl3 K5 Tl1 46.168(14) 15_455 13_456 ? Tl3 K5 Tl1 131.09(8) 13_556 13_456 ? K4 K5 Tl1 127.05(10) 13_556 13_456 ? K4 K5 Tl1 59.72(8) 15_456 13_456 ? K5 K5 Tl1 86.84(4) 10_556 13_456 ? K3 K5 Tl1 53.01(5) 15_455 13_456 ? K3 K5 Tl1 121.08(9) 13_556 13_456 ? K2 K5 Tl1 91.39(5) 13_556 13_456 ? K5 O1 K5 169.0(6) . 10_557 ? K5 O1 K4 93.34(16) . 13_556 ? K5 O1 K4 93.34(16) 10_557 13_556 ? K5 O1 K4 93.34(16) . 15_456 ? K5 O1 K4 93.34(16) 10_557 15_456 ? K4 O1 K4 104.8(5) 13_556 15_456 ? K5 O1 K3 86.2(2) . 3_556 ? K5 O1 K3 86.2(2) 10_557 3_556 ? K4 O1 K3 173.1(4) 13_556 3_556 ? K4 O1 K3 82.12(15) 15_456 3_556 ? K5 O1 K3 86.2(2) . . ? K5 O1 K3 86.2(2) 10_557 . ? K4 O1 K3 82.12(15) 13_556 . ? K4 O1 K3 173.1(4) 15_456 . ? K3 O1 K3 91.0(4) 3_556 . ? K1 O2 K1 163.7(9) . 3_655 ? K1 O2 K2 93.24(13) . . ? K1 O2 K2 93.24(13) 3_655 . ? K1 O2 K2 93.24(13) . 10_556 ? K1 O2 K2 93.24(13) 3_655 10_556 ? K2 O2 K2 133.1(7) . 10_556 ? K1 O2 K2 83.8(3) . 2_654 ? K1 O2 K2 83.8(3) 3_655 2_654 ? K2 O2 K2 153.5(6) . 2_654 ? K2 O2 K2 73.43(17) 10_556 2_654 ? K1 O2 K2 83.8(3) . 9_656 ? K1 O2 K2 83.8(3) 3_655 9_656 ? K2 O2 K2 73.43(17) . 9_656 ? K2 O2 K2 153.5(6) 10_556 9_656 ? K2 O2 K2 80.0(5) 2_654 9_656 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.782 _refine_diff_density_min -1.818 _refine_diff_density_rms 0.274 # Attachment 'CCDC-299381_revised.cif.txt' data_Rb10Tl6O2 _database_code_depnum_ccdc_archive 'CCDC 299381' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'O2, Rb10, Tl6' _chemical_formula_sum 'O2 Rb10 Tl6' _chemical_formula_weight 2112.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C_m_c_m _symmetry_space_group_name_Hall -C_2c_2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 8.7176(1) _cell_length_b 33.2934(3) _cell_length_c 9.1242(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2648.19(5) _cell_formula_units_Z 4 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 353 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 35 _exptl_crystal_description block _exptl_crystal_colour dark-grey _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 5.300 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3488 _exptl_absorpt_coefficient_mu 54.628 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.0146 _exptl_absorpt_correction_T_max 0.0146 _exptl_absorpt_process_details ; absorption correction with SADABS, G. M. Sheldrick, Bruker AXS, Inc. Madison, WI (1998). ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(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 'SMART APEX, Bruker AXS' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 12077 _diffrn_reflns_av_R_equivalents 0.1226 _diffrn_reflns_av_sigmaI/netI 0.1013 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.22 _diffrn_reflns_theta_max 25.99 _reflns_number_total 1486 _reflns_number_gt 1105 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART32 (Bruker AXS)' _computing_cell_refinement 'SMART32 (Bruker AXS)' _computing_data_reduction 'SMART32 (Bruker AXS)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0044P)^2^+108.0447P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00013(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1486 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0760 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1431 _refine_ls_wR_factor_gt 0.1312 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Tl1 Tl 0.0000 0.18284(3) 0.56286(10) 0.0497(4) Uani 1 2 d S . . Tl2 Tl 0.0000 0.07914(3) 0.54974(11) 0.0554(4) Uani 1 2 d S . . Tl3 Tl 0.20497(12) 0.12711(4) 0.7500 0.0593(4) Uani 1 2 d S . . Rb1 Rb 0.2000(3) 0.00722(8) 0.2500 0.0482(6) Uani 1 2 d S . . Rb2 Rb 0.5000 0.05345(9) 0.5366(3) 0.0563(7) Uani 1 2 d S . . Rb3 Rb 0.2270(3) 0.26716(8) 0.7500 0.0521(7) Uani 1 2 d S . . Rb4 Rb 0.2471(4) 0.12434(9) 0.2500 0.0685(9) Uani 1 2 d S . . Rb5 Rb 0.0000 0.31875(9) 0.4632(3) 0.0580(8) Uani 1 2 d S . . O1 O 0.0000 0.3276(7) 0.7500 0.038(5) Uani 1 4 d S . . O2 O 0.5000 0.0162(10) 0.2500 0.065(8) Uani 1 4 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tl1 0.0775(8) 0.0301(6) 0.0415(6) 0.0040(4) 0.000 0.000 Tl2 0.0954(9) 0.0288(6) 0.0420(6) -0.0027(4) 0.000 0.000 Tl3 0.0307(5) 0.0670(9) 0.0803(8) 0.000 0.000 -0.0005(4) Rb1 0.0367(12) 0.0435(16) 0.0644(16) 0.000 0.000 -0.0020(10) Rb2 0.0686(18) 0.0416(16) 0.0588(15) -0.0009(12) 0.000 0.000 Rb3 0.0514(14) 0.0424(16) 0.0625(16) 0.000 0.000 0.0136(11) Rb4 0.073(2) 0.067(2) 0.0658(19) 0.000 0.000 -0.0371(17) Rb5 0.0740(18) 0.070(2) 0.0296(12) -0.0020(11) 0.000 0.000 O1 0.038(12) 0.050(15) 0.027(11) 0.000 0.000 0.000 O2 0.034(13) 0.11(3) 0.052(15) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Tl1 Tl3 3.0904(13) 3_556 ? Tl1 Tl3 3.0904(13) . ? Tl1 Tl1 3.4150(19) 10_557 ? Tl1 Tl2 3.4545(15) . ? Tl1 Rb3 3.836(3) . ? Tl1 Rb3 3.836(3) 3_556 ? Tl1 Rb4 4.072(3) 3 ? Tl1 Rb4 4.072(3) . ? Tl1 Rb3 4.072(2) 15_455 ? Tl1 Rb3 4.072(2) 13_556 ? Tl1 Rb5 4.36558(16) 13_456 ? Tl1 Rb5 4.36558(16) 13_556 ? Tl2 Tl3 3.0136(12) . ? Tl2 Tl3 3.0136(12) 3_556 ? Tl2 Tl2 3.654(2) 10_557 ? Tl2 Rb4 3.793(2) 3 ? Tl2 Rb4 3.793(2) . ? Tl2 Rb1 3.827(2) 9_556 ? Tl2 Rb1 3.827(2) 11_556 ? Tl2 Rb1 4.031(2) 3 ? Tl2 Rb1 4.031(2) . ? Tl2 Rb2 4.4436(6) 1_455 ? Tl2 Rb2 4.4436(6) . ? Tl3 Tl2 3.0136(12) 10_557 ? Tl3 Tl1 3.0904(13) 10_557 ? Tl3 Tl3 3.574(2) 3_556 ? Tl3 Rb5 3.694(2) 6 ? Tl3 Rb5 3.694(2) 13_556 ? Tl3 Rb2 4.052(2) 10_557 ? Tl3 Rb2 4.052(2) . ? Tl3 Rb1 4.472(3) 11_556 ? Tl3 Rb4 4.5778(3) 1_556 ? Tl3 Rb4 4.5778(3) . ? Rb1 O2 2.633(4) . ? Rb1 Rb1 3.486(5) 3 ? Rb1 Tl2 3.827(2) 2_554 ? Rb1 Tl2 3.827(2) 9_556 ? Rb1 Rb2 3.835(3) 9_656 ? Rb1 Rb2 3.835(3) 2_654 ? Rb1 Rb4 3.921(4) . ? Rb1 Rb2 4.006(3) . ? Rb1 Rb2 4.006(3) 10_556 ? Rb1 Tl2 4.031(2) 10_556 ? Rb1 Tl3 4.472(3) 11 ? Rb2 O2 2.894(15) . ? Rb2 O2 3.03(3) 9_656 ? Rb2 Rb2 3.621(6) 9_656 ? Rb2 Rb1 3.835(3) 11_556 ? Rb2 Rb1 3.835(3) 9_656 ? Rb2 Rb2 3.894(5) 10_557 ? Rb2 Rb1 4.006(3) 3_655 ? Rb2 Tl3 4.052(2) 3_656 ? Rb2 Rb4 4.156(4) . ? Rb2 Rb4 4.156(4) 3_655 ? Rb3 O1 2.822(17) . ? Rb3 Rb4 3.619(4) 13_556 ? Rb3 Rb5 3.704(3) . ? Rb3 Rb5 3.704(3) 10_557 ? Rb3 Tl1 3.836(3) 10_557 ? Rb3 Rb3 3.958(5) 3_556 ? Rb3 Tl1 4.072(2) 6 ? Rb3 Tl1 4.072(2) 13_556 ? Rb3 Rb5 4.198(3) 13_556 ? Rb3 Rb5 4.198(3) 6 ? Rb3 Rb3 4.7200(13) 13_556 ? Rb4 O1 2.725(14) 13_556 ? Rb4 Rb3 3.619(4) 13_556 ? Rb4 Tl2 3.793(2) 10_556 ? Rb4 Rb5 3.912(3) 13_556 ? Rb4 Rb5 3.912(3) 6_554 ? Rb4 Tl1 4.072(3) 10_556 ? Rb4 Rb2 4.156(4) 10_556 ? Rb4 Rb4 4.308(6) 3 ? Rb5 O1 2.634(4) . ? Rb5 Tl3 3.694(2) 13_556 ? Rb5 Tl3 3.694(2) 15_455 ? Rb5 Rb3 3.704(3) 3_556 ? Rb5 Rb5 3.890(5) 10_556 ? Rb5 Rb4 3.912(3) 13_556 ? Rb5 Rb4 3.912(3) 15_456 ? Rb5 Rb3 4.198(3) 15_455 ? Rb5 Rb3 4.198(3) 13_556 ? Rb5 Rb2 4.255(4) 13_556 ? Rb5 Tl1 4.36558(15) 13_456 ? O1 Rb5 2.634(4) 10_557 ? O1 Rb4 2.725(14) 13_556 ? O1 Rb4 2.725(14) 15_456 ? O1 Rb3 2.822(17) 3_556 ? O2 Rb1 2.633(4) 3_655 ? O2 Rb2 2.894(15) 10_556 ? O2 Rb2 3.03(3) 2_654 ? O2 Rb2 3.03(3) 9_656 ? 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 Tl3 Tl1 Tl3 70.65(4) 3_556 . ? Tl3 Tl1 Tl1 56.46(2) 3_556 10_557 ? Tl3 Tl1 Tl1 56.46(2) . 10_557 ? Tl3 Tl1 Tl2 54.49(3) 3_556 . ? Tl3 Tl1 Tl2 54.49(3) . . ? Tl1 Tl1 Tl2 91.99(2) 10_557 . ? Tl3 Tl1 Rb3 119.45(4) 3_556 . ? Tl3 Tl1 Rb3 83.98(4) . . ? Tl1 Tl1 Rb3 63.57(2) 10_557 . ? Tl2 Tl1 Rb3 138.32(4) . . ? Tl3 Tl1 Rb3 83.98(4) 3_556 3_556 ? Tl3 Tl1 Rb3 119.45(4) . 3_556 ? Tl1 Tl1 Rb3 63.57(2) 10_557 3_556 ? Tl2 Tl1 Rb3 138.32(4) . 3_556 ? Rb3 Tl1 Rb3 62.12(7) . 3_556 ? Tl3 Tl1 Rb4 78.13(4) 3_556 3 ? Tl3 Tl1 Rb4 113.96(5) . 3 ? Tl1 Tl1 Rb4 134.51(4) 10_557 3 ? Tl2 Tl1 Rb4 59.85(4) . 3 ? Rb3 Tl1 Rb4 159.23(5) . 3 ? Rb3 Tl1 Rb4 112.90(5) 3_556 3 ? Tl3 Tl1 Rb4 113.96(5) 3_556 . ? Tl3 Tl1 Rb4 78.13(4) . . ? Tl1 Tl1 Rb4 134.51(4) 10_557 . ? Tl2 Tl1 Rb4 59.85(4) . . ? Rb3 Tl1 Rb4 112.90(5) . . ? Rb3 Tl1 Rb4 159.23(5) 3_556 . ? Rb4 Tl1 Rb4 63.87(7) 3 . ? Tl3 Tl1 Rb3 107.15(4) 3_556 15_455 ? Tl3 Tl1 Rb3 166.08(5) . 15_455 ? Tl1 Tl1 Rb3 134.51(3) 10_557 15_455 ? Tl2 Tl1 Rb3 112.60(4) . 15_455 ? Rb3 Tl1 Rb3 108.32(2) . 15_455 ? Rb3 Tl1 Rb3 73.22(2) 3_556 15_455 ? Rb4 Tl1 Rb3 52.77(5) 3 15_455 ? Rb4 Tl1 Rb3 90.76(5) . 15_455 ? Tl3 Tl1 Rb3 166.08(5) 3_556 13_556 ? Tl3 Tl1 Rb3 107.15(4) . 13_556 ? Tl1 Tl1 Rb3 134.51(3) 10_557 13_556 ? Tl2 Tl1 Rb3 112.60(4) . 13_556 ? Rb3 Tl1 Rb3 73.22(2) . 13_556 ? Rb3 Tl1 Rb3 108.32(2) 3_556 13_556 ? Rb4 Tl1 Rb3 90.76(5) 3 13_556 ? Rb4 Tl1 Rb3 52.77(5) . 13_556 ? Rb3 Tl1 Rb3 71.52(6) 15_455 13_556 ? Tl3 Tl1 Rb5 56.32(4) 3_556 13_456 ? Tl3 Tl1 Rb5 126.87(5) . 13_456 ? Tl1 Tl1 Rb5 93.12(3) 10_557 13_456 ? Tl2 Tl1 Rb5 89.20(4) . 13_456 ? Rb3 Tl1 Rb5 123.24(6) . 13_456 ? Rb3 Tl1 Rb5 61.18(5) 3_556 13_456 ? Rb4 Tl1 Rb5 55.10(5) 3 13_456 ? Rb4 Tl1 Rb5 118.96(5) . 13_456 ? Rb3 Tl1 Rb5 51.93(5) 15_455 13_456 ? Rb3 Tl1 Rb5 123.39(5) 13_556 13_456 ? Tl3 Tl1 Rb5 126.87(5) 3_556 13_556 ? Tl3 Tl1 Rb5 56.32(4) . 13_556 ? Tl1 Tl1 Rb5 93.12(3) 10_557 13_556 ? Tl2 Tl1 Rb5 89.20(4) . 13_556 ? Rb3 Tl1 Rb5 61.18(5) . 13_556 ? Rb3 Tl1 Rb5 123.24(6) 3_556 13_556 ? Rb4 Tl1 Rb5 118.96(5) 3 13_556 ? Rb4 Tl1 Rb5 55.10(5) . 13_556 ? Rb3 Tl1 Rb5 123.39(5) 15_455 13_556 ? Rb3 Tl1 Rb5 51.93(5) 13_556 13_556 ? Rb5 Tl1 Rb5 173.61(7) 13_456 13_556 ? Tl3 Tl2 Tl3 72.73(4) . 3_556 ? Tl3 Tl2 Tl1 56.59(3) . . ? Tl3 Tl2 Tl1 56.59(3) 3_556 . ? Tl3 Tl2 Tl2 52.68(2) . 10_557 ? Tl3 Tl2 Tl2 52.68(2) 3_556 10_557 ? Tl1 Tl2 Tl2 88.01(2) . 10_557 ? Tl3 Tl2 Rb4 124.31(6) . 3 ? Tl3 Tl2 Rb4 83.70(3) 3_556 3 ? Tl1 Tl2 Rb4 68.19(5) . 3 ? Tl2 Tl2 Rb4 136.15(3) 10_557 3 ? Tl3 Tl2 Rb4 83.70(3) . . ? Tl3 Tl2 Rb4 124.31(6) 3_556 . ? Tl1 Tl2 Rb4 68.19(5) . . ? Tl2 Tl2 Rb4 136.15(3) 10_557 . ? Rb4 Tl2 Rb4 69.22(9) 3 . ? Tl3 Tl2 Rb1 112.26(4) . 9_556 ? Tl3 Tl2 Rb1 80.71(4) 3_556 9_556 ? Tl1 Tl2 Rb1 137.25(4) . 9_556 ? Tl2 Tl2 Rb1 61.48(2) 10_557 9_556 ? Rb4 Tl2 Rb1 112.56(6) 3 9_556 ? Rb4 Tl2 Rb1 154.31(6) . 9_556 ? Tl3 Tl2 Rb1 80.71(4) . 11_556 ? Tl3 Tl2 Rb1 112.26(4) 3_556 11_556 ? Tl1 Tl2 Rb1 137.25(4) . 11_556 ? Tl2 Tl2 Rb1 61.48(2) 10_557 11_556 ? Rb4 Tl2 Rb1 154.31(6) 3 11_556 ? Rb4 Tl2 Rb1 112.56(6) . 11_556 ? Rb1 Tl2 Rb1 54.20(7) 9_556 11_556 ? Tl3 Tl2 Rb1 169.25(4) . 3 ? Tl3 Tl2 Rb1 118.02(4) 3_556 3 ? Tl1 Tl2 Rb1 128.11(4) . 3 ? Tl2 Tl2 Rb1 132.72(3) 10_557 3 ? Rb4 Tl2 Rb1 60.06(6) 3 3 ? Rb4 Tl2 Rb1 89.55(4) . 3 ? Rb1 Tl2 Rb1 71.38(3) 9_556 3 ? Rb1 Tl2 Rb1 94.28(4) 11_556 3 ? Tl3 Tl2 Rb1 118.02(4) . . ? Tl3 Tl2 Rb1 169.25(4) 3_556 . ? Tl1 Tl2 Rb1 128.11(4) . . ? Tl2 Tl2 Rb1 132.72(3) 10_557 . ? Rb4 Tl2 Rb1 89.55(4) 3 . ? Rb4 Tl2 Rb1 60.06(6) . . ? Rb1 Tl2 Rb1 94.28(4) 9_556 . ? Rb1 Tl2 Rb1 71.38(3) 11_556 . ? Rb1 Tl2 Rb1 51.24(6) 3 . ? Tl3 Tl2 Rb2 134.42(5) . 1_455 ? Tl3 Tl2 Rb2 62.40(4) 3_556 1_455 ? Tl1 Tl2 Rb2 101.15(4) . 1_455 ? Tl2 Tl2 Rb2 91.54(4) 10_557 1_455 ? Rb4 Tl2 Rb2 59.99(6) 3 1_455 ? Rb4 Tl2 Rb2 127.89(6) . 1_455 ? Rb1 Tl2 Rb2 54.65(5) 9_556 1_455 ? Rb1 Tl2 Rb2 108.36(6) 11_556 1_455 ? Rb1 Tl2 Rb2 56.17(5) 3 1_455 ? Rb1 Tl2 Rb2 106.95(5) . 1_455 ? Tl3 Tl2 Rb2 62.40(4) . . ? Tl3 Tl2 Rb2 134.42(5) 3_556 . ? Tl1 Tl2 Rb2 101.15(4) . . ? Tl2 Tl2 Rb2 91.54(4) 10_557 . ? Rb4 Tl2 Rb2 127.89(6) 3 . ? Rb4 Tl2 Rb2 59.99(6) . . ? Rb1 Tl2 Rb2 108.36(5) 9_556 . ? Rb1 Tl2 Rb2 54.65(5) 11_556 . ? Rb1 Tl2 Rb2 106.95(5) 3 . ? Rb1 Tl2 Rb2 56.17(5) . . ? Rb2 Tl2 Rb2 157.58(8) 1_455 . ? Tl2 Tl3 Tl2 74.65(4) . 10_557 ? Tl2 Tl3 Tl1 68.92(3) . . ? Tl2 Tl3 Tl1 108.08(3) 10_557 . ? Tl2 Tl3 Tl1 108.08(3) . 10_557 ? Tl2 Tl3 Tl1 68.92(3) 10_557 10_557 ? Tl1 Tl3 Tl1 67.08(4) . 10_557 ? Tl2 Tl3 Tl3 53.64(2) . 3_556 ? Tl2 Tl3 Tl3 53.64(2) 10_557 3_556 ? Tl1 Tl3 Tl3 54.68(2) . 3_556 ? Tl1 Tl3 Tl3 54.68(2) 10_557 3_556 ? Tl2 Tl3 Rb5 172.14(4) . 6 ? Tl2 Tl3 Rb5 110.62(4) 10_557 6 ? Tl1 Tl3 Rb5 113.61(6) . 6 ? Tl1 Tl3 Rb5 79.56(4) 10_557 6 ? Tl3 Tl3 Rb5 134.12(3) 3_556 6 ? Tl2 Tl3 Rb5 110.62(4) . 13_556 ? Tl2 Tl3 Rb5 172.14(4) 10_557 13_556 ? Tl1 Tl3 Rb5 79.56(4) . 13_556 ? Tl1 Tl3 Rb5 113.61(6) 10_557 13_556 ? Tl3 Tl3 Rb5 134.12(3) 3_556 13_556 ? Rb5 Tl3 Rb5 63.54(7) 6 13_556 ? Tl2 Tl3 Rb2 110.30(5) . 10_557 ? Tl2 Tl3 Rb2 76.37(3) 10_557 10_557 ? Tl1 Tl3 Rb2 174.74(4) . 10_557 ? Tl1 Tl3 Rb2 117.70(4) 10_557 10_557 ? Tl3 Tl3 Rb2 129.40(3) 3_556 10_557 ? Rb5 Tl3 Rb2 66.45(6) 6 10_557 ? Rb5 Tl3 Rb2 96.11(5) 13_556 10_557 ? Tl2 Tl3 Rb2 76.37(3) . . ? Tl2 Tl3 Rb2 110.30(5) 10_557 . ? Tl1 Tl3 Rb2 117.70(4) . . ? Tl1 Tl3 Rb2 174.74(4) 10_557 . ? Tl3 Tl3 Rb2 129.40(3) 3_556 . ? Rb5 Tl3 Rb2 96.11(5) 6 . ? Rb5 Tl3 Rb2 66.45(6) 13_556 . ? Rb2 Tl3 Rb2 57.43(7) 10_557 . ? Tl2 Tl3 Rb1 57.61(3) . 11_556 ? Tl2 Tl3 Rb1 57.61(3) 10_557 11_556 ? Tl1 Tl3 Rb1 126.49(4) . 11_556 ? Tl1 Tl3 Rb1 126.49(4) 10_557 11_556 ? Tl3 Tl3 Rb1 89.44(3) 3_556 11_556 ? Rb5 Tl3 Rb1 119.65(6) 6 11_556 ? Rb5 Tl3 Rb1 119.65(6) 13_556 11_556 ? Rb2 Tl3 Rb1 53.20(5) 10_557 11_556 ? Rb2 Tl3 Rb1 53.20(5) . 11_556 ? Tl2 Tl3 Rb4 129.88(5) . 1_556 ? Tl2 Tl3 Rb4 55.43(4) 10_557 1_556 ? Tl1 Tl3 Rb4 127.52(5) . 1_556 ? Tl1 Tl3 Rb4 60.52(5) 10_557 1_556 ? Tl3 Tl3 Rb4 94.60(4) 3_556 1_556 ? Rb5 Tl3 Rb4 55.20(5) 6 1_556 ? Rb5 Tl3 Rb4 118.60(5) 13_556 1_556 ? Rb2 Tl3 Rb4 57.19(6) 10_557 1_556 ? Rb2 Tl3 Rb4 114.56(6) . 1_556 ? Rb1 Tl3 Rb4 88.89(4) 11_556 1_556 ? Tl2 Tl3 Rb4 55.43(4) . . ? Tl2 Tl3 Rb4 129.88(5) 10_557 . ? Tl1 Tl3 Rb4 60.52(5) . . ? Tl1 Tl3 Rb4 127.52(5) 10_557 . ? Tl3 Tl3 Rb4 94.60(4) 3_556 . ? Rb5 Tl3 Rb4 118.60(5) 6 . ? Rb5 Tl3 Rb4 55.20(5) 13_556 . ? Rb2 Tl3 Rb4 114.56(6) 10_557 . ? Rb2 Tl3 Rb4 57.19(6) . . ? Rb1 Tl3 Rb4 88.89(4) 11_556 . ? Rb4 Tl3 Rb4 170.51(9) 1_556 . ? O2 Rb1 Rb1 173.4(7) . 3 ? O2 Rb1 Tl2 122.6(6) . 2_554 ? Rb1 Rb1 Tl2 62.90(4) 3 2_554 ? O2 Rb1 Tl2 122.6(6) . 9_556 ? Rb1 Rb1 Tl2 62.90(4) 3 9_556 ? Tl2 Rb1 Tl2 57.04(5) 2_554 9_556 ? O2 Rb1 Rb2 51.9(6) . 9_656 ? Rb1 Rb1 Rb2 133.00(4) 3 9_656 ? Tl2 Rb1 Rb2 99.06(7) 2_554 9_656 ? Tl2 Rb1 Rb2 70.89(5) 9_556 9_656 ? O2 Rb1 Rb2 51.9(6) . 2_654 ? Rb1 Rb1 Rb2 133.00(4) 3 2_654 ? Tl2 Rb1 Rb2 70.89(5) 2_554 2_654 ? Tl2 Rb1 Rb2 99.06(7) 9_556 2_654 ? Rb2 Rb1 Rb2 61.01(8) 9_656 2_654 ? O2 Rb1 Rb4 77.4(7) . . ? Rb1 Rb1 Rb4 96.02(6) 3 . ? Tl2 Rb1 Rb4 142.65(6) 2_554 . ? Tl2 Rb1 Rb4 142.65(6) 9_556 . ? Rb2 Rb1 Rb4 116.88(8) 9_656 . ? Rb2 Rb1 Rb4 116.88(8) 2_654 . ? O2 Rb1 Rb2 46.2(3) . . ? Rb1 Rb1 Rb2 130.76(4) 3 . ? Tl2 Rb1 Rb2 153.87(8) 2_554 . ? Tl2 Rb1 Rb2 105.92(4) 9_556 . ? Rb2 Rb1 Rb2 54.95(8) 9_656 . ? Rb2 Rb1 Rb2 95.07(6) 2_654 . ? Rb4 Rb1 Rb2 63.22(6) . . ? O2 Rb1 Rb2 46.2(3) . 10_556 ? Rb1 Rb1 Rb2 130.76(4) 3 10_556 ? Tl2 Rb1 Rb2 105.92(4) 2_554 10_556 ? Tl2 Rb1 Rb2 153.87(8) 9_556 10_556 ? Rb2 Rb1 Rb2 95.07(6) 9_656 10_556 ? Rb2 Rb1 Rb2 54.95(8) 2_654 10_556 ? Rb4 Rb1 Rb2 63.22(6) . 10_556 ? Rb2 Rb1 Rb2 81.50(8) . 10_556 ? O2 Rb1 Tl2 111.2(5) . . ? Rb1 Rb1 Tl2 64.38(3) 3 . ? Tl2 Rb1 Tl2 124.98(6) 2_554 . ? Tl2 Rb1 Tl2 85.72(4) 9_556 . ? Rb2 Rb1 Tl2 105.27(4) 9_656 . ? Rb2 Rb1 Tl2 162.17(6) 2_654 . ? Rb4 Rb1 Tl2 56.95(5) . . ? Rb2 Rb1 Tl2 67.12(4) . . ? Rb2 Rb1 Tl2 119.80(8) 10_556 . ? O2 Rb1 Tl2 111.2(5) . 10_556 ? Rb1 Rb1 Tl2 64.38(3) 3 10_556 ? Tl2 Rb1 Tl2 85.72(4) 2_554 10_556 ? Tl2 Rb1 Tl2 124.98(6) 9_556 10_556 ? Rb2 Rb1 Tl2 162.17(6) 9_656 10_556 ? Rb2 Rb1 Tl2 105.27(4) 2_654 10_556 ? Rb4 Rb1 Tl2 56.95(5) . 10_556 ? Rb2 Rb1 Tl2 119.80(8) . 10_556 ? Rb2 Rb1 Tl2 67.12(4) 10_556 10_556 ? Tl2 Rb1 Tl2 85.44(6) . 10_556 ? O2 Rb1 Tl3 96.0(7) . 11 ? Rb1 Rb1 Tl3 90.56(3) 3 11 ? Tl2 Rb1 Tl3 41.68(3) 2_554 11 ? Tl2 Rb1 Tl3 41.68(3) 9_556 11 ? Rb2 Rb1 Tl3 57.78(5) 9_656 11 ? Rb2 Rb1 Tl3 57.78(5) 2_654 11 ? Rb4 Rb1 Tl3 173.42(8) . 11 ? Rb2 Rb1 Tl3 112.20(6) . 11 ? Rb2 Rb1 Tl3 112.20(6) 10_556 11 ? Tl2 Rb1 Tl3 126.74(4) . 11 ? Tl2 Rb1 Tl3 126.74(4) 10_556 11 ? O2 Rb2 O2 104.7(2) . 9_656 ? O2 Rb2 Rb2 54.0(6) . 9_656 ? O2 Rb2 Rb2 50.6(4) 9_656 9_656 ? O2 Rb2 Rb1 103.5(4) . 11_556 ? O2 Rb2 Rb1 43.14(5) 9_656 11_556 ? Rb2 Rb2 Rb1 64.92(7) 9_656 11_556 ? O2 Rb2 Rb1 103.5(4) . 9_656 ? O2 Rb2 Rb1 43.14(5) 9_656 9_656 ? Rb2 Rb2 Rb1 64.92(7) 9_656 9_656 ? Rb1 Rb2 Rb1 85.99(8) 11_556 9_656 ? O2 Rb2 Rb2 154.7(6) . 10_557 ? O2 Rb2 Rb2 50.0(4) 9_656 10_557 ? Rb2 Rb2 Rb2 100.64(9) 9_656 10_557 ? Rb1 Rb2 Rb2 59.50(4) 11_556 10_557 ? Rb1 Rb2 Rb2 59.50(4) 9_656 10_557 ? O2 Rb2 Rb1 41.03(7) . . ? O2 Rb2 Rb1 97.2(3) 9_656 . ? Rb2 Rb2 Rb1 60.13(7) 9_656 . ? Rb1 Rb2 Rb1 71.57(4) 11_556 . ? Rb1 Rb2 Rb1 125.05(8) 9_656 . ? Rb2 Rb2 Rb1 130.75(4) 10_557 . ? O2 Rb2 Rb1 41.03(7) . 3_655 ? O2 Rb2 Rb1 97.2(3) 9_656 3_655 ? Rb2 Rb2 Rb1 60.13(7) 9_656 3_655 ? Rb1 Rb2 Rb1 125.05(8) 11_556 3_655 ? Rb1 Rb2 Rb1 71.57(4) 9_656 3_655 ? Rb2 Rb2 Rb1 130.75(4) 10_557 3_655 ? Rb1 Rb2 Rb1 81.52(7) . 3_655 ? O2 Rb2 Tl3 133.9(3) . 3_656 ? O2 Rb2 Tl3 98.9(3) 9_656 3_656 ? Rb2 Rb2 Tl3 133.12(7) 9_656 3_656 ? Rb1 Rb2 Tl3 120.51(7) 11_556 3_656 ? Rb1 Rb2 Tl3 69.02(5) 9_656 3_656 ? Rb2 Rb2 Tl3 61.29(4) 10_557 3_656 ? Rb1 Rb2 Tl3 163.85(9) . 3_656 ? Rb1 Rb2 Tl3 97.57(4) 3_655 3_656 ? O2 Rb2 Tl3 133.9(3) . . ? O2 Rb2 Tl3 98.9(3) 9_656 . ? Rb2 Rb2 Tl3 133.12(7) 9_656 . ? Rb1 Rb2 Tl3 69.02(5) 11_556 . ? Rb1 Rb2 Tl3 120.51(7) 9_656 . ? Rb2 Rb2 Tl3 61.29(4) 10_557 . ? Rb1 Rb2 Tl3 97.57(4) . . ? Rb1 Rb2 Tl3 163.85(9) 3_655 . ? Tl3 Rb2 Tl3 78.80(6) 3_656 . ? O2 Rb2 Rb4 71.0(5) . . ? O2 Rb2 Rb4 147.09(10) 9_656 . ? Rb2 Rb2 Rb4 116.23(9) 9_656 . ? Rb1 Rb2 Rb4 104.87(5) 11_556 . ? Rb1 Rb2 Rb4 168.60(7) 9_656 . ? Rb2 Rb2 Rb4 129.00(5) 10_557 . ? Rb1 Rb2 Rb4 57.39(6) . . ? Rb1 Rb2 Rb4 98.85(7) 3_655 . ? Tl3 Rb2 Rb4 107.18(8) 3_656 . ? Tl3 Rb2 Rb4 67.78(5) . . ? O2 Rb2 Rb4 71.0(5) . 3_655 ? O2 Rb2 Rb4 147.09(10) 9_656 3_655 ? Rb2 Rb2 Rb4 116.23(9) 9_656 3_655 ? Rb1 Rb2 Rb4 168.60(7) 11_556 3_655 ? Rb1 Rb2 Rb4 104.87(5) 9_656 3_655 ? Rb2 Rb2 Rb4 129.00(5) 10_557 3_655 ? Rb1 Rb2 Rb4 98.85(7) . 3_655 ? Rb1 Rb2 Rb4 57.39(6) 3_655 3_655 ? Tl3 Rb2 Rb4 67.78(5) 3_656 3_655 ? Tl3 Rb2 Rb4 107.18(8) . 3_655 ? Rb4 Rb2 Rb4 64.08(8) . 3_655 ? O1 Rb3 Rb4 48.1(3) . 13_556 ? O1 Rb3 Rb5 45.14(5) . . ? Rb4 Rb3 Rb5 64.56(7) 13_556 . ? O1 Rb3 Rb5 45.14(5) . 10_557 ? Rb4 Rb3 Rb5 64.56(7) 13_556 10_557 ? Rb5 Rb3 Rb5 89.93(8) . 10_557 ? O1 Rb3 Tl1 99.2(3) . . ? Rb4 Rb3 Tl1 139.70(7) 13_556 . ? Rb5 Rb3 Tl1 75.47(6) . . ? Rb5 Rb3 Tl1 112.23(7) 10_557 . ? O1 Rb3 Tl1 99.2(3) . 10_557 ? Rb4 Rb3 Tl1 139.70(7) 13_556 10_557 ? Rb5 Rb3 Tl1 112.23(7) . 10_557 ? Rb5 Rb3 Tl1 75.47(6) 10_557 10_557 ? Tl1 Rb3 Tl1 52.87(5) . 10_557 ? O1 Rb3 Rb3 45.5(3) . 3_556 ? Rb4 Rb3 Rb3 93.58(6) 13_556 3_556 ? Rb5 Rb3 Rb3 57.70(4) . 3_556 ? Rb5 Rb3 Rb3 57.70(4) 10_557 3_556 ? Tl1 Rb3 Rb3 58.94(4) . 3_556 ? Tl1 Rb3 Rb3 58.94(4) 10_557 3_556 ? O1 Rb3 Tl1 96.8(2) . 6 ? Rb4 Rb3 Tl1 63.61(5) 13_556 6 ? Rb5 Rb3 Tl1 128.17(9) . 6 ? Rb5 Rb3 Tl1 68.12(3) 10_557 6 ? Tl1 Rb3 Tl1 155.89(6) . 6 ? Tl1 Rb3 Tl1 106.78(2) 10_557 6 ? Rb3 Rb3 Tl1 125.76(3) 3_556 6 ? O1 Rb3 Tl1 96.8(2) . 13_556 ? Rb4 Rb3 Tl1 63.61(5) 13_556 13_556 ? Rb5 Rb3 Tl1 68.12(3) . 13_556 ? Rb5 Rb3 Tl1 128.17(9) 10_557 13_556 ? Tl1 Rb3 Tl1 106.78(2) . 13_556 ? Tl1 Rb3 Tl1 155.89(6) 10_557 13_556 ? Rb3 Rb3 Tl1 125.76(3) 3_556 13_556 ? Tl1 Rb3 Tl1 89.01(6) 6 13_556 ? O1 Rb3 Rb5 152.02(6) . 13_556 ? Rb4 Rb3 Rb5 130.13(8) 13_556 13_556 ? Rb5 Rb3 Rb5 106.95(4) . 13_556 ? Rb5 Rb3 Rb5 161.12(7) 10_557 13_556 ? Tl1 Rb3 Rb5 65.65(4) . 13_556 ? Tl1 Rb3 Rb5 90.01(7) 10_557 13_556 ? Rb3 Rb3 Rb5 124.53(4) 3_556 13_556 ? Tl1 Rb3 Rb5 105.78(6) 6 13_556 ? Tl1 Rb3 Rb5 67.82(5) 13_556 13_556 ? O1 Rb3 Rb5 152.02(6) . 6 ? Rb4 Rb3 Rb5 130.13(8) 13_556 6 ? Rb5 Rb3 Rb5 161.12(7) . 6 ? Rb5 Rb3 Rb5 106.95(4) 10_557 6 ? Tl1 Rb3 Rb5 90.01(7) . 6 ? Tl1 Rb3 Rb5 65.65(4) 10_557 6 ? Rb3 Rb3 Rb5 124.53(4) 3_556 6 ? Tl1 Rb3 Rb5 67.82(5) 6 6 ? Tl1 Rb3 Rb5 105.78(6) 13_556 6 ? Rb5 Rb3 Rb5 55.19(7) 13_556 6 ? O1 Rb3 Rb3 103.42(7) . 13_556 ? Rb4 Rb3 Rb3 103.67(7) 13_556 13_556 ? Rb5 Rb3 Rb3 58.31(5) . 13_556 ? Rb5 Rb3 Rb3 147.21(9) 10_557 13_556 ? Tl1 Rb3 Rb3 55.69(5) . 13_556 ? Tl1 Rb3 Rb3 107.27(9) 10_557 13_556 ? Rb3 Rb3 Rb3 94.87(6) 3_556 13_556 ? Tl1 Rb3 Rb3 136.62(9) 6 13_556 ? Tl1 Rb3 Rb3 51.08(4) 13_556 13_556 ? Rb5 Rb3 Rb3 48.64(5) 13_556 13_556 ? Rb5 Rb3 Rb3 103.58(8) 6 13_556 ? O1 Rb4 Rb3 50.4(4) 13_556 13_556 ? O1 Rb4 Tl2 133.84(3) 13_556 10_556 ? Rb3 Rb4 Tl2 115.56(7) 13_556 10_556 ? O1 Rb4 Tl2 133.84(3) 13_556 . ? Rb3 Rb4 Tl2 115.56(7) 13_556 . ? Tl2 Rb4 Tl2 92.29(6) 10_556 . ? O1 Rb4 Rb5 42.21(5) 13_556 13_556 ? Rb3 Rb4 Rb5 58.76(6) 13_556 13_556 ? Tl2 Rb4 Rb5 174.15(9) 10_556 13_556 ? Tl2 Rb4 Rb5 91.71(3) . 13_556 ? O1 Rb4 Rb5 42.21(5) 13_556 6_554 ? Rb3 Rb4 Rb5 58.76(6) 13_556 6_554 ? Tl2 Rb4 Rb5 91.71(3) 10_556 6_554 ? Tl2 Rb4 Rb5 174.15(9) . 6_554 ? Rb5 Rb4 Rb5 83.99(8) 13_556 6_554 ? O1 Rb4 Rb1 132.0(4) 13_556 . ? Rb3 Rb4 Rb1 177.56(11) 13_556 . ? Tl2 Rb4 Rb1 62.99(4) 10_556 . ? Tl2 Rb4 Rb1 62.99(4) . . ? Rb5 Rb4 Rb1 122.74(8) 13_556 . ? Rb5 Rb4 Rb1 122.74(8) 6_554 . ? O1 Rb4 Tl1 98.5(3) 13_556 . ? Rb3 Rb4 Tl1 63.62(5) 13_556 . ? Tl2 Rb4 Tl1 113.25(8) 10_556 . ? Tl2 Rb4 Tl1 51.96(3) . . ? Rb5 Rb4 Tl1 66.26(4) 13_556 . ? Rb5 Rb4 Tl1 122.38(9) 6_554 . ? Rb1 Rb4 Tl1 114.85(5) . . ? O1 Rb4 Tl1 98.5(3) 13_556 10_556 ? Rb3 Rb4 Tl1 63.62(5) 13_556 10_556 ? Tl2 Rb4 Tl1 51.96(3) 10_556 10_556 ? Tl2 Rb4 Tl1 113.25(8) . 10_556 ? Rb5 Rb4 Tl1 122.38(9) 13_556 10_556 ? Rb5 Rb4 Tl1 66.26(4) 6_554 10_556 ? Rb1 Rb4 Tl1 114.85(5) . 10_556 ? Tl1 Rb4 Tl1 89.02(7) . 10_556 ? O1 Rb4 Rb2 84.5(3) 13_556 10_556 ? Rb3 Rb4 Rb2 122.26(7) 13_556 10_556 ? Tl2 Rb4 Rb2 67.80(4) 10_556 10_556 ? Tl2 Rb4 Rb2 121.99(9) . 10_556 ? Rb5 Rb4 Rb2 113.40(8) 13_556 10_556 ? Rb5 Rb4 Rb2 63.58(7) 6_554 10_556 ? Rb1 Rb4 Rb2 59.39(6) . 10_556 ? Tl1 Rb4 Rb2 173.42(8) . 10_556 ? Tl1 Rb4 Rb2 96.38(4) 10_556 10_556 ? O1 Rb4 Rb2 84.5(3) 13_556 . ? Rb3 Rb4 Rb2 122.26(7) 13_556 . ? Tl2 Rb4 Rb2 121.99(9) 10_556 . ? Tl2 Rb4 Rb2 67.80(4) . . ? Rb5 Rb4 Rb2 63.58(7) 13_556 . ? Rb5 Rb4 Rb2 113.40(8) 6_554 . ? Rb1 Rb4 Rb2 59.39(6) . . ? Tl1 Rb4 Rb2 96.38(4) . . ? Tl1 Rb4 Rb2 173.42(8) 10_556 . ? Rb2 Rb4 Rb2 78.00(9) 10_556 . ? O1 Rb4 Rb4 144.0(4) 13_556 3 ? Rb3 Rb4 Rb4 93.58(6) 13_556 3 ? Tl2 Rb4 Rb4 55.39(5) 10_556 3 ? Tl2 Rb4 Rb4 55.39(5) . 3 ? Rb5 Rb4 Rb4 124.31(5) 13_556 3 ? Rb5 Rb4 Rb4 124.31(5) 6_554 3 ? Rb1 Rb4 Rb4 83.98(6) . 3 ? Tl1 Rb4 Rb4 58.06(4) . 3 ? Tl1 Rb4 Rb4 58.06(4) 10_556 3 ? Rb2 Rb4 Rb4 122.04(4) 10_556 3 ? Rb2 Rb4 Rb4 122.04(4) . 3 ? O1 Rb5 Tl3 118.0(3) . 13_556 ? O1 Rb5 Tl3 118.0(3) . 15_455 ? Tl3 Rb5 Tl3 88.25(7) 13_556 15_455 ? O1 Rb5 Rb3 49.4(4) . 3_556 ? Tl3 Rb5 Rb3 166.02(6) 13_556 3_556 ? Tl3 Rb5 Rb3 103.08(4) 15_455 3_556 ? O1 Rb5 Rb3 49.4(4) . . ? Tl3 Rb5 Rb3 103.08(4) 13_556 . ? Tl3 Rb5 Rb3 166.02(6) 15_455 . ? Rb3 Rb5 Rb3 64.60(9) 3_556 . ? O1 Rb5 Rb5 173.6(5) . 10_556 ? Tl3 Rb5 Rb5 58.23(3) 13_556 10_556 ? Tl3 Rb5 Rb5 58.23(3) 15_455 10_556 ? Rb3 Rb5 Rb5 134.96(4) 3_556 10_556 ? Rb3 Rb5 Rb5 134.96(4) . 10_556 ? O1 Rb5 Rb4 44.0(3) . 13_556 ? Tl3 Rb5 Rb4 73.95(5) 13_556 13_556 ? Tl3 Rb5 Rb4 120.55(10) 15_455 13_556 ? Rb3 Rb5 Rb4 93.04(6) 3_556 13_556 ? Rb3 Rb5 Rb4 56.68(7) . 13_556 ? Rb5 Rb5 Rb4 132.00(4) 10_556 13_556 ? O1 Rb5 Rb4 44.0(3) . 15_456 ? Tl3 Rb5 Rb4 120.55(10) 13_556 15_456 ? Tl3 Rb5 Rb4 73.95(5) 15_455 15_456 ? Rb3 Rb5 Rb4 56.68(7) 3_556 15_456 ? Rb3 Rb5 Rb4 93.04(6) . 15_456 ? Rb5 Rb5 Rb4 132.00(4) 10_556 15_456 ? Rb4 Rb5 Rb4 68.62(10) 13_556 15_456 ? O1 Rb5 Rb3 122.4(4) . 15_455 ? Tl3 Rb5 Rb3 118.89(6) 13_556 15_455 ? Tl3 Rb5 Rb3 72.17(5) 15_455 15_455 ? Rb3 Rb5 Rb3 73.05(4) 3_556 15_455 ? Rb3 Rb5 Rb3 108.32(7) . 15_455 ? Rb5 Rb5 Rb3 62.40(4) 10_556 15_455 ? Rb4 Rb5 Rb3 163.63(9) 13_556 15_455 ? Rb4 Rb5 Rb3 108.69(6) 15_456 15_455 ? O1 Rb5 Rb3 122.4(4) . 13_556 ? Tl3 Rb5 Rb3 72.17(5) 13_556 13_556 ? Tl3 Rb5 Rb3 118.89(6) 15_455 13_556 ? Rb3 Rb5 Rb3 108.32(7) 3_556 13_556 ? Rb3 Rb5 Rb3 73.05(4) . 13_556 ? Rb5 Rb5 Rb3 62.40(4) 10_556 13_556 ? Rb4 Rb5 Rb3 108.69(6) 13_556 13_556 ? Rb4 Rb5 Rb3 163.63(9) 15_456 13_556 ? Rb3 Rb5 Rb3 69.06(9) 15_455 13_556 ? O1 Rb5 Rb2 83.6(5) . 13_556 ? Tl3 Rb5 Rb2 60.81(5) 13_556 13_556 ? Tl3 Rb5 Rb2 60.81(5) 15_455 13_556 ? Rb3 Rb5 Rb2 117.61(7) 3_556 13_556 ? Rb3 Rb5 Rb2 117.61(7) . 13_556 ? Rb5 Rb5 Rb2 90.03(5) 10_556 13_556 ? Rb4 Rb5 Rb2 61.01(7) 13_556 13_556 ? Rb4 Rb5 Rb2 61.01(7) 15_456 13_556 ? Rb3 Rb5 Rb2 132.96(6) 15_455 13_556 ? Rb3 Rb5 Rb2 132.96(6) 13_556 13_556 ? O1 Rb5 Tl1 93.18(3) . 13_456 ? Tl3 Rb5 Tl1 132.25(7) 13_556 13_456 ? Tl3 Rb5 Tl1 44.12(2) 15_455 13_456 ? Rb3 Rb5 Tl1 59.95(4) 3_556 13_456 ? Rb3 Rb5 Tl1 124.50(7) . 13_456 ? Rb5 Rb5 Tl1 86.88(3) 10_556 13_456 ? Rb4 Rb5 Tl1 127.23(7) 13_556 13_456 ? Rb4 Rb5 Tl1 58.63(5) 15_456 13_456 ? Rb3 Rb5 Tl1 53.17(4) 15_455 13_456 ? Rb3 Rb5 Tl1 122.18(7) 13_556 13_456 ? Rb2 Rb5 Tl1 90.69(4) 13_556 13_456 ? Rb5 O1 Rb5 167.2(10) . 10_557 ? Rb5 O1 Rb4 93.8(3) . 13_556 ? Rb5 O1 Rb4 93.8(3) 10_557 13_556 ? Rb5 O1 Rb4 93.8(3) . 15_456 ? Rb5 O1 Rb4 93.8(3) 10_557 15_456 ? Rb4 O1 Rb4 108.0(8) 13_556 15_456 ? Rb5 O1 Rb3 85.4(4) . 3_556 ? Rb5 O1 Rb3 85.4(4) 10_557 3_556 ? Rb4 O1 Rb3 170.5(7) 13_556 3_556 ? Rb4 O1 Rb3 81.45(12) 15_456 3_556 ? Rb5 O1 Rb3 85.4(4) . . ? Rb5 O1 Rb3 85.4(4) 10_557 . ? Rb4 O1 Rb3 81.45(12) 13_556 . ? Rb4 O1 Rb3 170.5(7) 15_456 . ? Rb3 O1 Rb3 89.1(7) 3_556 . ? Rb1 O2 Rb1 166.9(15) . 3_655 ? Rb1 O2 Rb2 92.8(2) . . ? Rb1 O2 Rb2 92.8(2) 3_655 . ? Rb1 O2 Rb2 92.8(2) . 10_556 ? Rb1 O2 Rb2 92.8(2) 3_655 10_556 ? Rb2 O2 Rb2 129.3(12) . 10_556 ? Rb1 O2 Rb2 85.0(6) . 2_654 ? Rb1 O2 Rb2 85.0(6) 3_655 2_654 ? Rb2 O2 Rb2 155.3(10) . 2_654 ? Rb2 O2 Rb2 75.3(2) 10_556 2_654 ? Rb1 O2 Rb2 85.0(6) . 9_656 ? Rb1 O2 Rb2 85.0(6) 3_655 9_656 ? Rb2 O2 Rb2 75.3(2) . 9_656 ? Rb2 O2 Rb2 155.3(10) 10_556 9_656 ? Rb2 O2 Rb2 80.0(8) 2_654 9_656 ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.685 _refine_diff_density_min -2.298 _refine_diff_density_rms 0.406