# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Yang, Yun' 'Pan, Shi-Lie' 'Hou, Xueling' 'Wang, Chuanyi' 'Poeppelmeier, Kenneth' 'Chen, Zhaohui' 'Wu, Hongping' 'Zhou, Zhongxiang' _publ_contact_author_name 'Pan, Shi-Lie' _publ_contact_author_email slpan@ms.xjb.ac.cn _publ_section_title ; A Congruently Melting and Deep UV Nonlinear Optical Material: Li3Cs2B5O10 ; # Attachment '- 1.cif' data_yy _database_code_depnum_ccdc_archive 'CCDC 803486' #TrackingRef '- 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'B5 Cs2 Li3 O10' _chemical_formula_weight 500.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C2221 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' _cell_length_a 7.2256(2) _cell_length_b 11.6583(4) _cell_length_c 12.7817(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1076.71(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5140 _cell_measurement_theta_min 3.19 _cell_measurement_theta_max 27.49 _exptl_crystal_description chip _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 3.089 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 6.808 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details none _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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 5061 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.19 _diffrn_reflns_theta_max 27.49 _reflns_number_total 1184 _reflns_number_gt 1166 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (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^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0037(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(4) _refine_ls_number_reflns 1184 _refine_ls_number_parameters 94 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0246 _refine_ls_wR_factor_ref 0.0587 _refine_ls_wR_factor_gt 0.0586 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cs1 Cs 1.20383(4) 0.5000 0.5000 0.01466(14) Uani 1 2 d S . . Cs2 Cs 1.0000 0.22753(3) 0.2500 0.01673(14) Uani 1 2 d S . . O1 O 1.1153(4) 0.7555(2) 0.5015(3) 0.0131(5) Uani 1 1 d . . . O2 O 0.7751(5) 0.5967(2) 0.5882(2) 0.0137(6) Uani 1 1 d . . . O3 O 0.6643(4) 0.4749(2) 0.2496(3) 0.0171(6) Uani 1 1 d . . . O4 O 0.9936(6) 0.8249(2) 0.3419(2) 0.0169(6) Uani 1 1 d . . . O5 O 1.1196(4) 0.5830(2) 0.1522(2) 0.0133(6) Uani 1 1 d . . . B1 B 0.5000 0.4012(5) 0.2500 0.0154(12) Uani 1 2 d S . . B2 B 1.2243(6) 0.4915(4) 0.1641(3) 0.0098(8) Uani 1 1 d . . . B3 B 1.1261(6) 0.8259(4) 0.4209(3) 0.0106(9) Uani 1 1 d . . . Li1 Li 1.1312(11) 0.6918(7) 0.0450(6) 0.0175(16) Uani 1 1 d . . . Li2 Li 1.0000 0.6723(8) 0.2500 0.0122(17) Uani 1 2 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 Cs1 0.0144(2) 0.01095(19) 0.0186(2) 0.00105(15) 0.000 0.000 Cs2 0.0171(2) 0.0126(2) 0.0205(2) 0.000 0.0041(2) 0.000 O1 0.0122(14) 0.0116(14) 0.0155(12) 0.0017(14) -0.0021(14) -0.0029(10) O2 0.0099(15) 0.0124(14) 0.0187(16) 0.0026(12) 0.0053(12) 0.0048(11) O3 0.0221(15) 0.0112(16) 0.0180(13) 0.0021(16) -0.0082(17) -0.0072(10) O4 0.0142(14) 0.0134(13) 0.0231(14) 0.0063(11) -0.0104(18) -0.0063(14) O5 0.0132(16) 0.0113(14) 0.0152(13) 0.0012(11) 0.0039(12) 0.0056(10) B1 0.015(3) 0.007(3) 0.024(3) 0.000 -0.010(4) 0.000 B2 0.0074(18) 0.0103(19) 0.0117(19) -0.0012(18) 0.0030(14) -0.0046(17) B3 0.008(2) 0.011(2) 0.013(2) -0.0008(17) -0.0013(17) -0.0006(15) Li1 0.007(4) 0.022(4) 0.024(4) 0.008(3) 0.004(3) 0.004(3) Li2 0.008(4) 0.022(5) 0.007(4) 0.000 0.003(5) 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 Cs1 O1 3.047(3) 4_566 ? Cs1 O1 3.047(3) . ? Cs1 O5 3.191(3) 3_755 ? Cs1 O5 3.191(3) 2_765 ? Cs1 O3 3.343(4) 3_755 ? Cs1 O3 3.343(4) 2_765 ? Cs1 O2 3.484(3) 4_566 ? Cs1 O2 3.484(3) . ? Cs1 O4 3.554(4) 8_566 ? Cs1 O4 3.554(4) 5_545 ? Cs2 O3 3.176(2) 7_645 ? Cs2 O3 3.176(2) 5_545 ? Cs2 O1 3.289(4) 2_764 ? Cs2 O1 3.289(4) 4_566 ? Cs2 O2 3.334(3) 2_764 ? Cs2 O2 3.334(3) 4_566 ? Cs2 O5 3.457(3) 5_445 ? Cs2 O5 3.457(3) 7_745 ? O1 B3 1.319(6) . ? O1 Li1 2.010(9) 6_765 ? O1 Li1 2.020(9) 3_755 ? O1 Cs2 3.289(4) 2_765 ? O2 B3 1.410(5) 8_466 ? O2 B2 1.413(5) 2_765 ? O2 Li1 2.141(8) 3_755 ? O2 Cs2 3.334(3) 2_765 ? O3 B2 1.380(6) 3_755 ? O3 B1 1.465(4) . ? O3 Cs2 3.176(2) 5_455 ? O3 Cs1 3.343(4) 2_764 ? O4 B3 1.391(5) . ? O4 B1 1.474(4) 5 ? O4 Li2 2.133(8) . ? O4 Li1 2.305(8) 3_755 ? O4 Cs1 3.554(4) 5_455 ? O5 B2 1.316(6) . ? O5 Li2 1.842(6) . ? O5 Li1 1.869(8) . ? O5 Cs1 3.191(3) 2_764 ? O5 Cs2 3.457(3) 5 ? B1 O3 1.465(4) 3_655 ? B1 O4 1.474(4) 7_645 ? B1 O4 1.474(4) 5_445 ? B2 O3 1.380(6) 3_755 ? B2 O2 1.413(5) 2_764 ? B3 O2 1.410(5) 8_566 ? Li1 O1 2.010(9) 6_764 ? Li1 O1 2.020(9) 3_755 ? Li1 O2 2.141(8) 3_755 ? Li1 O4 2.305(8) 3_755 ? Li2 O5 1.842(6) 3_755 ? Li2 O4 2.133(8) 3_755 ? 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 O1 Cs1 O1 155.75(10) 4_566 . ? O1 Cs1 O5 97.98(8) 4_566 3_755 ? O1 Cs1 O5 63.48(8) . 3_755 ? O1 Cs1 O5 63.48(8) 4_566 2_765 ? O1 Cs1 O5 97.98(8) . 2_765 ? O5 Cs1 O5 85.82(11) 3_755 2_765 ? O1 Cs1 O3 88.17(8) 4_566 3_755 ? O1 Cs1 O3 98.73(9) . 3_755 ? O5 Cs1 O3 69.73(7) 3_755 3_755 ? O5 Cs1 O3 139.83(7) 2_765 3_755 ? O1 Cs1 O3 98.73(9) 4_566 2_765 ? O1 Cs1 O3 88.17(8) . 2_765 ? O5 Cs1 O3 139.83(7) 3_755 2_765 ? O5 Cs1 O3 69.73(7) 2_765 2_765 ? O3 Cs1 O3 146.86(10) 3_755 2_765 ? O1 Cs1 Li1 36.46(15) 4_566 2_765 ? O1 Cs1 Li1 120.02(14) . 2_765 ? O5 Cs1 Li1 77.14(14) 3_755 2_765 ? O5 Cs1 Li1 33.12(14) 2_765 2_765 ? O3 Cs1 Li1 108.17(13) 3_755 2_765 ? O3 Cs1 Li1 95.79(14) 2_765 2_765 ? O1 Cs1 Li1 120.02(14) 4_566 3_755 ? O1 Cs1 Li1 36.46(15) . 3_755 ? O5 Cs1 Li1 33.12(14) 3_755 3_755 ? O5 Cs1 Li1 77.14(14) 2_765 3_755 ? O3 Cs1 Li1 95.79(14) 3_755 3_755 ? O3 Cs1 Li1 108.17(13) 2_765 3_755 ? Li1 Cs1 Li1 87.3(3) 2_765 3_755 ? O1 Cs1 O2 59.66(7) 4_566 4_566 ? O1 Cs1 O2 97.56(7) . 4_566 ? O5 Cs1 O2 41.38(7) 3_755 4_566 ? O5 Cs1 O2 56.49(7) 2_765 4_566 ? O3 Cs1 O2 85.20(7) 3_755 4_566 ? O3 Cs1 O2 126.21(7) 2_765 4_566 ? Li1 Cs1 O2 36.48(14) 2_765 4_566 ? Li1 Cs1 O2 61.12(15) 3_755 4_566 ? O1 Cs1 O2 97.56(7) 4_566 . ? O1 Cs1 O2 59.66(7) . . ? O5 Cs1 O2 56.49(7) 3_755 . ? O5 Cs1 O2 41.38(7) 2_765 . ? O3 Cs1 O2 126.21(7) 3_755 . ? O3 Cs1 O2 85.20(7) 2_765 . ? Li1 Cs1 O2 61.12(15) 2_765 . ? Li1 Cs1 O2 36.48(14) 3_755 . ? O2 Cs1 O2 54.46(10) 4_566 . ? O1 Cs1 O4 133.53(8) 4_566 8_566 ? O1 Cs1 O4 63.81(8) . 8_566 ? O5 Cs1 O4 127.15(7) 3_755 8_566 ? O5 Cs1 O4 105.02(7) 2_765 8_566 ? O3 Cs1 O4 115.15(7) 3_755 8_566 ? O3 Cs1 O4 40.45(6) 2_765 8_566 ? Li1 Cs1 O4 135.43(14) 2_765 8_566 ? Li1 Cs1 O4 98.07(14) 3_755 8_566 ? O2 Cs1 O4 153.33(8) 4_566 8_566 ? O2 Cs1 O4 98.87(8) . 8_566 ? O1 Cs1 O4 63.81(8) 4_566 5_545 ? O1 Cs1 O4 133.53(8) . 5_545 ? O5 Cs1 O4 105.02(7) 3_755 5_545 ? O5 Cs1 O4 127.15(7) 2_765 5_545 ? O3 Cs1 O4 40.45(6) 3_755 5_545 ? O3 Cs1 O4 115.15(7) 2_765 5_545 ? Li1 Cs1 O4 98.07(14) 2_765 5_545 ? Li1 Cs1 O4 135.43(13) 3_755 5_545 ? O2 Cs1 O4 98.87(8) 4_566 5_545 ? O2 Cs1 O4 153.33(8) . 5_545 ? O4 Cs1 O4 107.81(11) 8_566 5_545 ? O3 Cs2 O3 43.89(10) 7_645 5_545 ? O3 Cs2 O1 87.86(9) 7_645 2_764 ? O3 Cs2 O1 98.56(9) 5_545 2_764 ? O3 Cs2 O1 98.56(9) 7_645 4_566 ? O3 Cs2 O1 87.86(9) 5_545 4_566 ? O1 Cs2 O1 173.11(9) 2_764 4_566 ? O3 Cs2 O2 138.87(9) 7_645 2_764 ? O3 Cs2 O2 112.77(8) 5_545 2_764 ? O1 Cs2 O2 59.18(7) 2_764 2_764 ? O1 Cs2 O2 116.00(7) 4_566 2_764 ? O3 Cs2 O2 112.77(8) 7_645 4_566 ? O3 Cs2 O2 138.87(9) 5_545 4_566 ? O1 Cs2 O2 116.00(7) 2_764 4_566 ? O1 Cs2 O2 59.18(7) 4_566 4_566 ? O2 Cs2 O2 104.15(9) 2_764 4_566 ? O3 Cs2 O5 41.54(7) 7_645 5_445 ? O3 Cs2 O5 81.06(7) 5_545 5_445 ? O1 Cs2 O5 58.59(7) 2_764 5_445 ? O1 Cs2 O5 125.43(7) 4_566 5_445 ? O2 Cs2 O5 117.56(7) 2_764 5_445 ? O2 Cs2 O5 97.83(7) 4_566 5_445 ? O3 Cs2 O5 81.06(7) 7_645 7_745 ? O3 Cs2 O5 41.54(7) 5_545 7_745 ? O1 Cs2 O5 125.43(7) 2_764 7_745 ? O1 Cs2 O5 58.59(7) 4_566 7_745 ? O2 Cs2 O5 97.83(7) 2_764 7_745 ? O2 Cs2 O5 117.56(7) 4_566 7_745 ? O5 Cs2 O5 121.68(9) 5_445 7_745 ? O3 Cs2 B2 22.64(10) 7_645 5_445 ? O3 Cs2 B2 59.55(10) 5_545 5_445 ? O1 Cs2 B2 66.92(8) 2_764 5_445 ? O1 Cs2 B2 118.99(8) 4_566 5_445 ? O2 Cs2 B2 123.70(8) 2_764 5_445 ? O2 Cs2 B2 113.11(9) 4_566 5_445 ? O5 Cs2 B2 21.52(9) 5_445 5_445 ? O5 Cs2 B2 100.33(9) 7_745 5_445 ? O3 Cs2 B2 59.55(10) 7_645 7_745 ? O3 Cs2 B2 22.64(10) 5_545 7_745 ? O1 Cs2 B2 118.99(8) 2_764 7_745 ? O1 Cs2 B2 66.92(8) 4_566 7_745 ? O2 Cs2 B2 113.11(9) 2_764 7_745 ? O2 Cs2 B2 123.70(8) 4_566 7_745 ? O5 Cs2 B2 100.33(9) 5_445 7_745 ? O5 Cs2 B2 21.52(9) 7_745 7_745 ? B2 Cs2 B2 79.17(15) 5_445 7_745 ? O3 Cs2 B2 161.65(11) 7_645 . ? O3 Cs2 B2 128.03(9) 5_545 . ? O1 Cs2 B2 76.77(8) 2_764 . ? O1 Cs2 B2 97.32(8) 4_566 . ? O2 Cs2 B2 22.79(8) 2_764 . ? O2 Cs2 B2 83.38(8) 4_566 . ? O5 Cs2 B2 130.95(9) 5_445 . ? O5 Cs2 B2 99.60(9) 7_745 . ? B2 Cs2 B2 143.67(13) 5_445 . ? B2 Cs2 B2 119.67(3) 7_745 . ? O3 Cs2 B2 128.03(9) 7_645 3_755 ? O3 Cs2 B2 161.65(11) 5_545 3_755 ? O1 Cs2 B2 97.32(8) 2_764 3_755 ? O1 Cs2 B2 76.77(8) 4_566 3_755 ? O2 Cs2 B2 83.38(8) 2_764 3_755 ? O2 Cs2 B2 22.79(8) 4_566 3_755 ? O5 Cs2 B2 99.60(9) 5_445 3_755 ? O5 Cs2 B2 130.95(9) 7_745 3_755 ? B2 Cs2 B2 119.67(3) 5_445 3_755 ? B2 Cs2 B2 143.67(13) 7_745 3_755 ? B2 Cs2 B2 64.92(14) . 3_755 ? B3 O1 Li1 88.4(3) . 6_765 ? B3 O1 Li1 92.9(3) . 3_755 ? Li1 O1 Li1 175.9(3) 6_765 3_755 ? B3 O1 Cs1 126.2(3) . . ? Li1 O1 Cs1 96.3(2) 6_765 . ? Li1 O1 Cs1 79.8(2) 3_755 . ? B3 O1 Cs2 137.0(3) . 2_765 ? Li1 O1 Cs2 86.9(3) 6_765 2_765 ? Li1 O1 Cs2 94.8(2) 3_755 2_765 ? Cs1 O1 Cs2 96.78(9) . 2_765 ? B3 O2 B2 121.7(3) 8_466 2_765 ? B3 O2 Li1 81.0(3) 8_466 3_755 ? B2 O2 Li1 157.1(3) 2_765 3_755 ? B3 O2 Cs2 91.7(2) 8_466 2_765 ? B2 O2 Cs2 91.2(2) 2_765 2_765 ? Li1 O2 Cs2 91.2(2) 3_755 2_765 ? B3 O2 Cs1 149.2(3) 8_466 . ? B2 O2 Cs1 89.1(2) 2_765 . ? Li1 O2 Cs1 68.2(2) 3_755 . ? Cs2 O2 Cs1 88.06(8) 2_765 . ? B2 O3 B1 123.6(3) 3_755 . ? B2 O3 Cs2 94.9(2) 3_755 5_455 ? B1 O3 Cs2 103.9(2) . 5_455 ? B2 O3 Cs1 125.8(2) 3_755 2_764 ? B1 O3 Cs1 106.60(19) . 2_764 ? Cs2 O3 Cs1 91.53(9) 5_455 2_764 ? B2 O3 Cs2 74.4(2) 3_755 . ? B1 O3 Cs2 94.2(2) . . ? Cs2 O3 Cs2 161.87(9) 5_455 . ? Cs1 O3 Cs2 83.38(8) 2_764 . ? B3 O4 B1 123.5(3) . 5 ? B3 O4 Li2 113.0(3) . . ? B1 O4 Li2 93.6(3) 5 . ? B3 O4 Li1 79.6(3) . 3_755 ? B1 O4 Li1 156.7(3) 5 3_755 ? Li2 O4 Li1 78.0(2) . 3_755 ? B3 O4 Cs1 89.3(2) . 5_455 ? B1 O4 Cs1 97.2(2) 5 5_455 ? Li2 O4 Cs1 143.60(17) . 5_455 ? Li1 O4 Cs1 78.4(2) 3_755 5_455 ? B2 O5 Li2 130.5(3) . . ? B2 O5 Li1 127.5(4) . . ? Li2 O5 Li1 97.8(4) . . ? B2 O5 Cs1 104.2(2) . 2_764 ? Li2 O5 Cs1 103.97(13) . 2_764 ? Li1 O5 Cs1 78.0(3) . 2_764 ? B2 O5 Cs2 84.1(2) . 5 ? Li2 O5 Cs2 81.51(15) . 5 ? Li1 O5 Cs2 84.2(3) . 5 ? Cs1 O5 Cs2 161.87(10) 2_764 5 ? O3 B1 O3 108.2(4) . 3_655 ? O3 B1 O4 109.0(2) . 7_645 ? O3 B1 O4 112.4(2) 3_655 7_645 ? O3 B1 O4 112.4(2) . 5_445 ? O3 B1 O4 109.0(2) 3_655 5_445 ? O4 B1 O4 105.8(4) 7_645 5_445 ? O3 B1 Li2 125.9(2) . 5_445 ? O3 B1 Li2 125.9(2) 3_655 5_445 ? O4 B1 Li2 52.9(2) 7_645 5_445 ? O4 B1 Li2 52.9(2) 5_445 5_445 ? O3 B1 Cs2 54.1(2) . 5_455 ? O3 B1 Cs2 54.1(2) 3_655 5_455 ? O4 B1 Cs2 127.1(2) 7_645 5_455 ? O4 B1 Cs2 127.1(2) 5_445 5_455 ? Li2 B1 Cs2 180.0 5_445 5_455 ? O5 B2 O3 122.8(4) . 3_755 ? O5 B2 O2 120.8(4) . 2_764 ? O3 B2 O2 116.4(4) 3_755 2_764 ? O5 B2 Cs2 74.4(2) . 5 ? O3 B2 Cs2 62.41(19) 3_755 5 ? O2 B2 Cs2 140.4(3) 2_764 5 ? O5 B2 Cs2 117.6(3) . . ? O3 B2 Cs2 84.2(2) 3_755 . ? O2 B2 Cs2 66.1(2) 2_764 . ? Cs2 B2 Cs2 143.67(13) 5 . ? O5 B2 Cs1 55.8(2) . 2_764 ? O3 B2 Cs1 159.3(3) 3_755 2_764 ? O2 B2 Cs1 68.7(2) 2_764 2_764 ? Cs2 B2 Cs1 127.87(14) 5 2_764 ? Cs2 B2 Cs1 79.84(8) . 2_764 ? O1 B3 O4 121.4(4) . . ? O1 B3 O2 120.5(4) . 8_566 ? O4 B3 O2 118.0(4) . 8_566 ? O1 B3 Li1 57.9(3) . 6_765 ? O4 B3 Li1 173.0(4) . 6_765 ? O2 B3 Li1 63.0(3) 8_566 6_765 ? O1 B3 Li1 54.8(3) . 3_755 ? O4 B3 Li1 66.7(3) . 3_755 ? O2 B3 Li1 174.6(4) 8_566 3_755 ? Li1 B3 Li1 112.6(2) 6_765 3_755 ? O1 B3 Cs2 108.4(3) . 5 ? O4 B3 Cs2 94.1(2) . 5 ? O2 B3 Cs2 65.6(2) 8_566 5 ? Li1 B3 Cs2 80.0(2) 6_765 5 ? Li1 B3 Cs2 117.6(2) 3_755 5 ? O1 B3 Cs1 94.4(2) . 5_455 ? O4 B3 Cs1 69.2(2) . 5_455 ? O2 B3 Cs1 107.0(3) 8_566 5_455 ? Li1 B3 Cs1 117.5(2) 6_765 5_455 ? Li1 B3 Cs1 71.7(2) 3_755 5_455 ? Cs2 B3 Cs1 156.74(13) 5 5_455 ? O5 Li1 O1 116.8(4) . 6_764 ? O5 Li1 O1 115.2(4) . 3_755 ? O1 Li1 O1 127.6(4) 6_764 3_755 ? O5 Li1 O2 104.2(4) . 3_755 ? O1 Li1 O2 69.5(3) 6_764 3_755 ? O1 Li1 O2 103.6(4) 3_755 3_755 ? O5 Li1 O4 88.8(3) . 3_755 ? O1 Li1 O4 108.9(4) 6_764 3_755 ? O1 Li1 O4 65.9(3) 3_755 3_755 ? O2 Li1 O4 166.1(4) 3_755 3_755 ? O5 Li1 B3 117.7(4) . 6_764 ? O1 Li1 B3 33.75(18) 6_764 6_764 ? O1 Li1 B3 119.1(4) 3_755 6_764 ? O2 Li1 B3 35.94(18) 3_755 6_764 ? O4 Li1 B3 140.0(4) 3_755 6_764 ? O5 Li1 B3 105.5(4) . 3_755 ? O1 Li1 B3 122.8(4) 6_764 3_755 ? O1 Li1 B3 32.27(19) 3_755 3_755 ? O2 Li1 B3 134.9(4) 3_755 3_755 ? O4 Li1 B3 33.67(17) 3_755 3_755 ? B3 Li1 B3 136.8(3) 6_764 3_755 ? O5 Li1 Li2 40.8(3) . . ? O1 Li1 Li2 126.4(4) 6_764 . ? O1 Li1 Li2 90.4(3) 3_755 . ? O2 Li1 Li2 144.1(4) 3_755 . ? O4 Li1 Li2 48.2(2) 3_755 . ? B3 Li1 Li2 150.4(4) 6_764 . ? B3 Li1 Li2 68.3(3) 3_755 . ? O5 Li1 Cs1 68.9(2) . 2_764 ? O1 Li1 Cs1 144.7(4) 6_764 2_764 ? O1 Li1 Cs1 63.7(2) 3_755 2_764 ? O2 Li1 Cs1 75.3(2) 3_755 2_764 ? O4 Li1 Cs1 105.9(3) 3_755 2_764 ? B3 Li1 Cs1 111.2(3) 6_764 2_764 ? B3 Li1 Cs1 84.7(2) 3_755 2_764 ? Li2 Li1 Cs1 82.0(2) . 2_764 ? O5 Li1 Cs2 66.2(2) . 5 ? O1 Li1 Cs2 60.9(2) 6_764 5 ? O1 Li1 Cs2 142.1(3) 3_755 5 ? O2 Li1 Cs2 112.8(3) 3_755 5 ? O4 Li1 Cs2 76.4(2) 3_755 5 ? B3 Li1 Cs2 87.2(2) 6_764 5 ? B3 Li1 Cs2 109.9(3) 3_755 5 ? Li2 Li1 Cs2 66.18(16) . 5 ? Cs1 Li1 Cs2 135.0(2) 2_764 5 ? O5 Li1 Cs1 139.5(4) . 6_764 ? O1 Li1 Cs1 52.3(2) 6_764 6_764 ? O1 Li1 Cs1 83.4(2) 3_755 6_764 ? O2 Li1 Cs1 105.5(3) 3_755 6_764 ? O4 Li1 Cs1 65.4(2) 3_755 6_764 ? B3 Li1 Cs1 75.6(2) 6_764 6_764 ? B3 Li1 Cs1 70.5(2) 3_755 6_764 ? Li2 Li1 Cs1 108.8(3) . 6_764 ? Cs1 Li1 Cs1 145.7(2) 2_764 6_764 ? Cs2 Li1 Cs1 77.29(15) 5 6_764 ? O5 Li1 Cs2 147.2(4) . 2_764 ? O1 Li1 Cs2 83.3(3) 6_764 2_764 ? O1 Li1 Cs2 55.0(2) 3_755 2_764 ? O2 Li1 Cs2 56.45(19) 3_755 2_764 ? O4 Li1 Cs2 109.9(3) 3_755 2_764 ? B3 Li1 Cs2 64.25(19) 6_764 2_764 ? B3 Li1 Cs2 80.7(2) 3_755 2_764 ? Li2 Li1 Cs2 145.3(3) . 2_764 ? Cs1 Li1 Cs2 79.84(16) 2_764 2_764 ? Cs2 Li1 Cs2 143.0(2) 5 2_764 ? Cs1 Li1 Cs2 73.23(13) 6_764 2_764 ? O5 Li2 O5 111.2(5) . 3_755 ? O5 Li2 O4 148.8(3) . . ? O5 Li2 O4 95.03(16) 3_755 . ? O5 Li2 O4 95.03(16) . 3_755 ? O5 Li2 O4 148.8(3) 3_755 3_755 ? O4 Li2 O4 66.9(3) . 3_755 ? O5 Li2 B1 124.4(3) . 5 ? O5 Li2 B1 124.4(3) 3_755 5 ? O4 Li2 B1 33.46(15) . 5 ? O4 Li2 B1 33.46(15) 3_755 5 ? O5 Li2 Li1 41.5(2) . . ? O5 Li2 Li1 147.2(4) 3_755 . ? O4 Li2 Li1 117.1(3) . . ? O4 Li2 Li1 53.76(18) 3_755 . ? B1 Li2 Li1 85.4(2) 5 . ? O5 Li2 Li1 147.2(4) . 3_755 ? O5 Li2 Li1 41.5(2) 3_755 3_755 ? O4 Li2 Li1 53.76(18) . 3_755 ? O4 Li2 Li1 117.1(3) 3_755 3_755 ? B1 Li2 Li1 85.4(2) 5 3_755 ? Li1 Li2 Li1 170.7(5) . 3_755 ? O5 Li2 Cs2 68.72(10) . 5 ? O5 Li2 Cs2 124.13(16) 3_755 5 ? O4 Li2 Cs2 82.81(18) . 5 ? O4 Li2 Cs2 80.36(16) 3_755 5 ? B1 Li2 Cs2 79.90(14) 5 5 ? Li1 Li2 Cs2 69.63(17) . 5 ? Li1 Li2 Cs2 108.65(18) 3_755 5 ? O5 Li2 Cs2 124.13(16) . 5_455 ? O5 Li2 Cs2 68.72(10) 3_755 5_455 ? O4 Li2 Cs2 80.36(16) . 5_455 ? O4 Li2 Cs2 82.81(18) 3_755 5_455 ? B1 Li2 Cs2 79.90(14) 5 5_455 ? Li1 Li2 Cs2 108.65(18) . 5_455 ? Li1 Li2 Cs2 69.63(17) 3_755 5_455 ? Cs2 Li2 Cs2 159.8(3) 5 5_455 ? O5 Li2 Cs1 49.85(13) . 2_764 ? O5 Li2 Cs1 94.8(3) 3_755 2_764 ? O4 Li2 Cs1 147.2(2) . 2_764 ? O4 Li2 Cs1 89.26(7) 3_755 2_764 ? B1 Li2 Cs1 119.73(11) 5 2_764 ? Li1 Li2 Cs1 54.85(18) . 2_764 ? Li1 Li2 Cs1 131.0(2) 3_755 2_764 ? Cs2 Li2 Cs1 116.41(7) 5 2_764 ? Cs2 Li2 Cs1 74.28(4) 5_455 2_764 ? O5 Li2 Cs1 94.8(3) . . ? O5 Li2 Cs1 49.85(13) 3_755 . ? O4 Li2 Cs1 89.26(7) . . ? O4 Li2 Cs1 147.2(2) 3_755 . ? B1 Li2 Cs1 119.73(11) 5 . ? Li1 Li2 Cs1 131.0(2) . . ? Li1 Li2 Cs1 54.85(17) 3_755 . ? Cs2 Li2 Cs1 74.28(4) 5 . ? Cs2 Li2 Cs1 116.41(7) 5_455 . ? Cs1 Li2 Cs1 120.5(2) 2_764 . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.328 _refine_diff_density_min -1.565 _refine_diff_density_rms 0.182