#------------------------------------------------------------------------------ #$Date: 2016-02-21 09:56:54 +0000 (Sun, 21 Feb 2016) $ #$Revision: 176809 $ #$URL: svn://www.crystallography.net/cod/cif/2/30/02/2300211.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300211 loop_ _publ_author_name 'Cong, Hengjiang' 'Zhang, Huaijin' 'Wang, Jiyang' 'Yu, Wentao' 'Fan, Jiandong' 'Cheng, Xiufeng' 'Sun, Shangqian' 'Zhang, Jian' 'Lu, Qingming' 'Jiang, Chunjian' 'Boughton, Robert I.' _publ_section_title ; Structural and thermal properties of the monoclinic Lu~2~SiO~5~ single crystal: evaluation as a new laser matrix ; _journal_coeditor_code KO5080 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 284 _journal_page_last 294 _journal_paper_doi 10.1107/S0021889809004269 _journal_volume 42 _journal_year 2009 _chemical_formula_moiety 'Lu2 O5 Si' _chemical_formula_sum 'Lu2 O5 Si' _chemical_formula_weight 458.03 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 102.4220(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 10.2550(2) _cell_length_b 6.6465(2) _cell_length_c 12.3626(4) _cell_measurement_reflns_used 3016 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 34.84 _cell_measurement_theta_min 2.35 _cell_volume 822.91(4) _computing_cell_refinement 'APEX2 Software Suite (Bruker,2005)' _computing_data_collection 'APEX2 Software Suite (Bruker,2005)' _computing_data_reduction 'APEX2 Software Suite (Bruker,2005)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'WINGX (Farrugia,1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare,1999)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.954 _diffrn_measurement_device_type 'Bruker APEX2 CCD area-detector diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0291 _diffrn_reflns_av_sigmaI/netI 0.0334 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 4061 _diffrn_reflns_theta_full 30.00 _diffrn_reflns_theta_max 34.96 _diffrn_reflns_theta_min 3.37 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 47.901 _exptl_absorpt_correction_T_max 0.2117 _exptl_absorpt_correction_T_min 0.0596 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'APEX2 Software Suite (Bruker,2005)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 7.394 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1568 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _refine_diff_density_max 3.916 _refine_diff_density_min -2.117 _refine_ls_extinction_coef 0.00515(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 1731 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.0311 _refine_ls_R_factor_gt 0.0295 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+14.9602P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0713 _refine_ls_wR_factor_ref 0.0722 _reflns_number_gt 1650 _reflns_number_total 1731 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ko5080.cif _cod_data_source_block LSO _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'I2/a ' _cod_database_code 2300211 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Lu Lu1 0.69550(2) 0.37736(4) 0.35906(2) 0.00707(9) Uani d . 1 . . Lu Lu2 0.92962(2) 0.74393(4) 0.46264(2) 0.00744(9) Uani d . 1 . . O O1 0.4738(5) 0.3513(8) 0.2985(4) 0.0105(8) Uani d . 1 . . O O6 0.7038(5) 0.7109(8) 0.3794(4) 0.0101(8) Uani d . 1 . . O O3 0.7356(5) 0.0713(8) 0.2980(4) 0.0103(8) Uani d . 1 . . O O5 0.8795(5) 0.4032(7) 0.4822(4) 0.0074(7) Uani d . 1 . . O O7 1.0494(5) 1.0051(8) 0.4115(4) 0.0108(8) Uani d . 1 . . Si Si1 0.37528(17) 0.4083(3) 0.18224(14) 0.0060(3) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Lu1 0.00594(12) 0.00740(14) 0.00787(12) -0.00015(8) 0.00148(8) -0.00105(7) Lu2 0.00595(13) 0.00740(14) 0.00900(13) -0.00026(8) 0.00166(8) -0.00068(8) O1 0.0101(19) 0.012(2) 0.0096(18) 0.0010(16) 0.0015(15) 0.0006(15) O6 0.0069(18) 0.012(2) 0.0101(18) 0.0000(16) -0.0008(14) 0.0019(16) O3 0.0092(19) 0.011(2) 0.0111(18) -0.0023(16) 0.0035(15) -0.0002(16) O5 0.0070(17) 0.0064(19) 0.0088(16) 0.0007(14) 0.0014(14) 0.0013(14) O7 0.015(2) 0.011(2) 0.0088(17) -0.0053(17) 0.0066(15) -0.0034(16) Si1 0.0062(6) 0.0052(7) 0.0067(6) -0.0007(5) 0.0015(5) -0.0009(5) 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O5 Lu1 O6 . . 80.51(17) ? O5 Lu1 O3 . 7_655 102.05(18) ? O6 Lu1 O3 . 7_655 86.26(18) ? O5 Lu1 O3 . . 96.54(17) ? O6 Lu1 O3 . . 159.38(17) ? O3 Lu1 O3 7_655 . 74.3(2) ? O5 Lu1 O1 . . 155.54(17) ? O6 Lu1 O1 . . 97.23(18) ? O3 Lu1 O1 7_655 . 102.09(17) ? O3 Lu1 O1 . . 93.66(18) ? O5 Lu1 O5 . 2_656 77.95(18) ? O6 Lu1 O5 . 2_656 80.70(17) ? O3 Lu1 O5 7_655 2_656 166.79(19) ? O3 Lu1 O5 . 2_656 118.86(16) ? O1 Lu1 O5 . 2_656 77.65(17) ? O5 Lu1 Si1 . 4_545 108.78(13) ? O6 Lu1 Si1 . 4_545 169.39(13) ? O3 Lu1 Si1 7_655 4_545 96.49(13) ? O3 Lu1 Si1 . 4_545 28.02(12) ? O1 Lu1 Si1 . 4_545 72.19(14) ? O5 Lu1 Si1 2_656 4_545 95.98(12) ? O5 Lu1 Lu2 . 6_565 114.14(12) ? O6 Lu1 Lu2 . 6_565 102.14(12) ? O3 Lu1 Lu2 7_655 6_565 143.67(13) ? O3 Lu1 Lu2 . 6_565 97.69(12) ? O1 Lu1 Lu2 . 6_565 42.17(12) ? O5 Lu1 Lu2 2_656 6_565 39.70(12) ? Si1 Lu1 Lu2 4_545 6_565 69.70(3) ? O5 Lu1 Lu1 . 2_656 40.41(12) ? O6 Lu1 Lu1 . 2_656 83.62(12) ? O3 Lu1 Lu1 7_655 2_656 142.27(13) ? O3 Lu1 Lu1 . 2_656 107.44(12) ? O1 Lu1 Lu1 . 2_656 115.18(12) ? O5 Lu1 Lu1 2_656 2_656 38.25(12) ? Si1 Lu1 Lu1 4_545 2_656 100.06(3) ? Lu2 Lu1 Lu1 6_565 2_656 74.057(9) ? O5 Lu1 Lu2 . . 41.71(12) ? O6 Lu1 Lu2 . . 41.70(12) ? O3 Lu1 Lu2 7_655 . 83.69(13) ? O3 Lu1 Lu2 . . 126.90(12) ? O1 Lu1 Lu2 . . 138.56(13) ? O5 Lu1 Lu2 2_656 . 87.92(12) ? Si1 Lu1 Lu2 4_545 . 148.70(3) ? Lu2 Lu1 Lu2 6_565 . 125.719(10) ? Lu1 Lu1 Lu2 2_656 . 64.874(7) ? O5 Lu1 Lu1 . 7_655 101.67(12) ? O6 Lu1 Lu1 . 7_655 123.18(12) ? O3 Lu1 Lu1 7_655 7_655 37.24(13) ? O3 Lu1 Lu1 . 7_655 37.10(12) ? O1 Lu1 Lu1 . 7_655 99.87(12) ? O5 Lu1 Lu1 2_656 7_655 155.96(12) ? Si1 Lu1 Lu1 4_545 7_655 61.05(3) ? Lu2 Lu1 Lu1 6_565 7_655 126.070(12) ? Lu1 Lu1 Lu1 2_656 7_655 133.144(12) ? Lu2 Lu1 Lu1 . 7_655 107.970(10) ? O5 Lu1 Lu2 . 2_656 83.69(12) ? O6 Lu1 Lu2 . 2_656 44.54(12) ? O3 Lu1 Lu2 7_655 2_656 129.34(13) ? O3 Lu1 Lu2 . 2_656 155.89(12) ? O1 Lu1 Lu2 . 2_656 78.05(13) ? O5 Lu1 Lu2 2_656 2_656 37.47(12) ? Si1 Lu1 Lu2 4_545 2_656 129.66(3) ? Lu2 Lu1 Lu2 6_565 2_656 60.999(8) ? Lu1 Lu1 Lu2 2_656 2_656 58.133(7) ? Lu2 Lu1 Lu2 . 2_656 67.548(9) ? Lu1 Lu1 Lu2 7_655 2_656 166.114(13) ? O5 Lu2 O7 5_766 5_776 99.84(18) ? O5 Lu2 O1 5_766 6_665 79.30(18) ? O7 Lu2 O1 5_776 6_665 144.72(17) ? O5 Lu2 O7 5_766 . 85.83(18) ? O7 Lu2 O7 5_776 . 69.74(17) ? O1 Lu2 O7 6_665 . 75.04(17) ? O5 Lu2 O6 5_766 . 147.30(19) ? O7 Lu2 O6 5_776 . 108.15(18) ? O1 Lu2 O6 6_665 . 87.10(17) ? O7 Lu2 O6 . . 119.30(18) ? O5 Lu2 O5 5_766 . 74.60(19) ? O7 Lu2 O5 5_776 . 129.21(16) ? O1 Lu2 O5 6_665 . 85.01(17) ? O7 Lu2 O5 . . 154.36(16) ? O6 Lu2 O5 . . 74.69(18) ? O5 Lu2 O6 5_766 2_656 107.99(16) ? O7 Lu2 O6 5_776 2_656 62.41(16) ? O1 Lu2 O6 6_665 2_656 151.79(16) ? O7 Lu2 O6 . 2_656 131.66(16) ? O6 Lu2 O6 . 2_656 72.13(18) ? O5 Lu2 O6 . 2_656 71.44(16) ? O5 Lu2 Si1 5_766 3 101.83(12) ? O7 Lu2 Si1 5_776 3 30.84(12) ? O1 Lu2 Si1 6_665 3 175.43(13) ? O7 Lu2 Si1 . 3 100.57(11) ? O6 Lu2 Si1 . 3 94.08(13) ? O5 Lu2 Si1 . 3 99.56(11) ? O6 Lu2 Si1 2_656 3 32.13(12) ? O5 Lu2 Lu1 5_766 6_665 41.94(12) ? O7 Lu2 Lu1 5_776 6_665 118.43(12) ? O1 Lu2 Lu1 6_665 6_665 41.72(13) ? O7 Lu2 Lu1 . 6_665 63.16(12) ? O6 Lu2 Lu1 . 6_665 128.39(12) ? O5 Lu2 Lu1 . 6_665 91.23(11) ? O6 Lu2 Lu1 2_656 6_665 149.53(11) ? Si1 Lu2 Lu1 3 6_665 137.49(3) ? O5 Lu2 Lu1 5_766 . 107.85(13) ? O7 Lu2 Lu1 5_776 . 136.80(12) ? O1 Lu2 Lu1 6_665 . 74.24(13) ? O7 Lu2 Lu1 . . 143.12(11) ? O6 Lu2 Lu1 . . 39.49(13) ? O5 Lu2 Lu1 . . 37.81(11) ? O6 Lu2 Lu1 2_656 . 77.61(11) ? Si1 Lu2 Lu1 3 . 109.39(3) ? Lu1 Lu2 Lu1 6_665 . 104.218(8) ? O5 Lu2 Lu2 5_766 5_766 39.07(12) ? O7 Lu2 Lu2 5_776 5_766 121.08(13) ? O1 Lu2 Lu2 6_665 5_766 80.28(13) ? O7 Lu2 Lu2 . 5_766 123.06(13) ? O6 Lu2 Lu2 . 5_766 109.55(13) ? O5 Lu2 Lu2 . 5_766 35.53(11) ? O6 Lu2 Lu2 2_656 5_766 88.75(12) ? Si1 Lu2 Lu2 3 5_766 103.43(3) ? Lu1 Lu2 Lu2 6_665 5_766 64.255(8) ? Lu1 Lu2 Lu2 . 5_766 70.628(9) ? O5 Lu2 Lu1 5_766 2_656 85.44(12) ? O7 Lu2 Lu1 5_776 2_656 94.00(11) ? O1 Lu2 Lu1 6_665 2_656 120.85(13) ? O7 Lu2 Lu1 . 2_656 159.89(11) ? O6 Lu2 Lu1 . 2_656 76.23(12) ? O5 Lu2 Lu1 . 2_656 35.94(11) ? O6 Lu2 Lu1 2_656 2_656 36.62(12) ? Si1 Lu2 Lu1 3 2_656 63.72(3) ? Lu1 Lu2 Lu1 6_665 2_656 119.001(8) ? Lu1 Lu2 Lu1 . 2_656 56.992(9) ? Lu2 Lu2 Lu1 5_766 2_656 54.746(8) ? Si1 O1 Lu1 . . 132.4(3) ? Si1 O1 Lu2 . 6_565 131.1(3) ? Lu1 O1 Lu2 . 6_565 96.11(19) ? Si1 O6 Lu1 4 . 137.6(3) ? Si1 O6 Lu2 4 . 118.3(3) ? Lu1 O6 Lu2 . . 98.82(19) ? Si1 O6 Lu2 4 2_656 89.7(2) ? Lu1 O6 Lu2 . 2_656 98.85(18) ? Lu2 O6 Lu2 . 2_656 106.92(18) ? Si1 O3 Lu1 4_545 7_655 126.5(3) ? Si1 O3 Lu1 4_545 . 111.7(2) ? Lu1 O3 Lu1 7_655 . 105.7(2) ? Lu1 O5 Lu2 . 5_766 141.2(2) ? Lu1 O5 Lu1 . 2_656 101.34(18) ? Lu2 O5 Lu1 5_766 2_656 98.36(18) ? Lu1 O5 Lu2 . . 100.48(18) ? Lu2 O5 Lu2 5_766 . 105.40(19) ? Lu1 O5 Lu2 2_656 . 106.59(18) ? Si1 O7 Lu2 7_665 5_776 103.9(2) ? Si1 O7 Lu2 7_665 . 145.8(3) ? Lu2 O7 Lu2 5_776 . 110.26(17) ? O1 Si1 O3 . 4 110.3(3) ? O1 Si1 O7 . 7_665 114.5(3) ? O3 Si1 O7 4 7_665 109.0(3) ? O1 Si1 O6 . 4_545 112.2(3) ? O3 Si1 O6 4 4_545 108.1(3) ? O7 Si1 O6 7_665 4_545 102.4(3) ? O1 Si1 Lu2 . 3_444 120.22(19) ? O3 Si1 Lu2 4 3_444 129.20(19) ? O7 Si1 Lu2 7_665 3_444 45.30(17) ? O6 Si1 Lu2 4_545 3_444 58.20(17) ? O1 Si1 Lu1 . 4 116.5(2) ? O3 Si1 Lu1 4 4 40.28(18) ? O7 Si1 Lu1 7_665 4 70.75(19) ? O6 Si1 Lu1 4_545 4 129.0(2) ? Lu2 Si1 Lu1 3_444 4 106.31(5) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Lu1 O5 . 2.161(5) ? Lu1 O6 . 2.231(5) ? Lu1 O3 7_655 2.231(4) ? Lu1 O3 . 2.238(5) ? Lu1 O1 . 2.242(5) ? Lu1 O5 2_656 2.263(4) ? Lu1 Si1 4_545 3.2166(18) ? Lu1 Lu2 6_565 3.3505(3) ? Lu1 Lu1 2_656 3.4231(5) ? Lu1 Lu2 . 3.4667(4) ? Lu1 Lu1 7_655 3.5614(5) ? Lu1 Lu2 2_656 3.6957(4) ? Lu2 O5 5_766 2.163(5) ? Lu2 O7 5_776 2.260(5) ? Lu2 O1 6_665 2.262(5) ? Lu2 O7 . 2.293(5) ? Lu2 O6 . 2.334(5) ? Lu2 O5 . 2.346(5) ? Lu2 O6 2_656 2.623(5) ? Lu2 Si1 3 3.0863(16) ? Lu2 Lu1 6_665 3.3505(3) ? Lu2 Lu2 5_766 3.5885(5) ? Lu2 Lu1 2_656 3.6957(4) ? O1 Si1 . 1.614(5) ? O1 Lu2 6_565 2.262(5) ? O6 Si1 4 1.641(5) ? O6 Lu2 2_656 2.623(5) ? O3 Si1 4_545 1.626(5) ? O3 Lu1 7_655 2.231(4) ? O5 Lu2 5_766 2.163(5) ? O5 Lu1 2_656 2.263(4) ? O7 Si1 7_665 1.630(5) ? O7 Lu2 5_776 2.260(5) ? Si1 O3 4 1.626(5) ? Si1 O7 7_665 1.630(5) ? Si1 O6 4_545 1.641(5) ? Si1 Lu2 3_444 3.0863(16) ? Si1 Lu1 4 3.2166(18) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O5 Lu1 Lu2 O5 . . . 5_766 29.5(3) ? O6 Lu1 Lu2 O5 . . . 5_766 -178.0(2) ? O3 Lu1 Lu2 O5 7_655 . . 5_766 -86.54(18) ? O3 Lu1 Lu2 O5 . . . 5_766 -21.53(19) ? O1 Lu1 Lu2 O5 . . . 5_766 172.3(2) ? O5 Lu1 Lu2 O5 2_656 . . 5_766 103.69(18) ? Si1 Lu1 Lu2 O5 4_545 . . 5_766 5.59(14) ? Lu2 Lu1 Lu2 O5 6_565 . . 5_766 116.70(12) ? Lu1 Lu1 Lu2 O5 2_656 . . 5_766 72.01(12) ? Lu1 Lu1 Lu2 O5 7_655 . . 5_766 -57.92(12) ? Lu2 Lu1 Lu2 O5 2_656 . . 5_766 136.09(12) ? O5 Lu1 Lu2 O7 . . . 5_776 -97.7(3) ? O6 Lu1 Lu2 O7 . . . 5_776 54.8(3) ? O3 Lu1 Lu2 O7 7_655 . . 5_776 146.2(2) ? O3 Lu1 Lu2 O7 . . . 5_776 -148.8(2) ? O1 Lu1 Lu2 O7 . . . 5_776 45.1(3) ? O5 Lu1 Lu2 O7 2_656 . . 5_776 -23.6(2) ? Si1 Lu1 Lu2 O7 4_545 . . 5_776 -121.7(2) ? Lu2 Lu1 Lu2 O7 6_565 . . 5_776 -10.54(19) ? Lu1 Lu1 Lu2 O7 2_656 . . 5_776 -55.23(19) ? Lu1 Lu1 Lu2 O7 7_655 . . 5_776 174.83(19) ? Lu2 Lu1 Lu2 O7 2_656 . . 5_776 8.85(19) ? O5 Lu1 Lu2 O1 . . . 6_665 102.5(2) ? O6 Lu1 Lu2 O1 . . . 6_665 -105.1(2) ? O3 Lu1 Lu2 O1 7_655 . . 6_665 -13.61(19) ? O3 Lu1 Lu2 O1 . . . 6_665 51.4(2) ? O1 Lu1 Lu2 O1 . . . 6_665 -114.8(2) ? O5 Lu1 Lu2 O1 2_656 . . 6_665 176.62(18) ? Si1 Lu1 Lu2 O1 4_545 . . 6_665 78.52(15) ? Lu2 Lu1 Lu2 O1 6_565 . . 6_665 -170.37(14) ? Lu1 Lu1 Lu2 O1 2_656 . . 6_665 144.94(14) ? Lu1 Lu1 Lu2 O1 7_655 . . 6_665 15.01(14) ? Lu2 Lu1 Lu2 O1 2_656 . . 6_665 -150.98(14) ? O5 Lu1 Lu2 O7 . . . . 137.1(3) ? O6 Lu1 Lu2 O7 . . . . -70.4(3) ? O3 Lu1 Lu2 O7 7_655 . . . 21.0(2) ? O3 Lu1 Lu2 O7 . . . . 86.0(3) ? O1 Lu1 Lu2 O7 . . . . -80.1(3) ? O5 Lu1 Lu2 O7 2_656 . . . -148.7(2) ? Si1 Lu1 Lu2 O7 4_545 . . . 113.2(2) ? Lu2 Lu1 Lu2 O7 6_565 . . . -135.7(2) ? Lu1 Lu1 Lu2 O7 2_656 . . . 179.6(2) ? Lu1 Lu1 Lu2 O7 7_655 . . . 49.6(2) ? Lu2 Lu1 Lu2 O7 2_656 . . . -116.3(2) ? O5 Lu1 Lu2 O6 . . . . -152.5(3) ? O3 Lu1 Lu2 O6 7_655 . . . 91.4(2) ? O3 Lu1 Lu2 O6 . . . . 156.5(2) ? O1 Lu1 Lu2 O6 . . . . -9.7(3) ? O5 Lu1 Lu2 O6 2_656 . . . -78.3(2) ? Si1 Lu1 Lu2 O6 4_545 . . . -176.43(19) ? Lu2 Lu1 Lu2 O6 6_565 . . . -65.31(18) ? Lu1 Lu1 Lu2 O6 2_656 . . . -110.00(18) ? Lu1 Lu1 Lu2 O6 7_655 . . . 120.06(18) ? Lu2 Lu1 Lu2 O6 2_656 . . . -45.92(18) ? O6 Lu1 Lu2 O5 . . . . 152.5(3) ? O3 Lu1 Lu2 O5 7_655 . . . -116.1(2) ? O3 Lu1 Lu2 O5 . . . . -51.1(2) ? O1 Lu1 Lu2 O5 . . . . 142.8(3) ? O5 Lu1 Lu2 O5 2_656 . . . 74.1(2) ? Si1 Lu1 Lu2 O5 4_545 . . . -23.96(18) ? Lu2 Lu1 Lu2 O5 6_565 . . . 87.16(18) ? Lu1 Lu1 Lu2 O5 2_656 . . . 42.47(18) ? Lu1 Lu1 Lu2 O5 7_655 . . . -87.47(18) ? Lu2 Lu1 Lu2 O5 2_656 . . . 106.54(18) ? O5 Lu1 Lu2 O6 . . . 2_656 -75.6(2) ? O6 Lu1 Lu2 O6 . . . 2_656 76.9(2) ? O3 Lu1 Lu2 O6 7_655 . . 2_656 168.31(17) ? O3 Lu1 Lu2 O6 . . . 2_656 -126.69(19) ? O1 Lu1 Lu2 O6 . . . 2_656 67.2(2) ? O5 Lu1 Lu2 O6 2_656 . . 2_656 -1.46(17) ? Si1 Lu1 Lu2 O6 4_545 . . 2_656 -99.57(13) ? Lu2 Lu1 Lu2 O6 6_565 . . 2_656 11.55(12) ? Lu1 Lu1 Lu2 O6 2_656 . . 2_656 -33.14(12) ? Lu1 Lu1 Lu2 O6 7_655 . . 2_656 -163.08(12) ? Lu2 Lu1 Lu2 O6 2_656 . . 2_656 30.93(12) ? O5 Lu1 Lu2 Si1 . . . 3 -80.43(18) ? O6 Lu1 Lu2 Si1 . . . 3 72.04(19) ? O3 Lu1 Lu2 Si1 7_655 . . 3 163.49(14) ? O3 Lu1 Lu2 Si1 . . . 3 -131.51(15) ? O1 Lu1 Lu2 Si1 . . . 3 62.34(19) ? O5 Lu1 Lu2 Si1 2_656 . . 3 -6.28(12) ? Si1 Lu1 Lu2 Si1 4_545 . . 3 -104.39(6) ? Lu2 Lu1 Lu2 Si1 6_565 . . 3 6.72(4) ? Lu1 Lu1 Lu2 Si1 2_656 . . 3 -37.97(4) ? Lu1 Lu1 Lu2 Si1 7_655 . . 3 -167.90(4) ? Lu2 Lu1 Lu2 Si1 2_656 . . 3 26.11(4) ? O5 Lu1 Lu2 Lu1 . . . 6_665 73.12(18) ? O6 Lu1 Lu2 Lu1 . . . 6_665 -134.42(18) ? O3 Lu1 Lu2 Lu1 7_655 . . 6_665 -42.97(13) ? O3 Lu1 Lu2 Lu1 . . . 6_665 22.04(15) ? O1 Lu1 Lu2 Lu1 . . . 6_665 -144.11(18) ? O5 Lu1 Lu2 Lu1 2_656 . . 6_665 147.26(12) ? Si1 Lu1 Lu2 Lu1 4_545 . . 6_665 49.16(6) ? Lu2 Lu1 Lu2 Lu1 6_565 . . 6_665 160.273(10) ? Lu1 Lu1 Lu2 Lu1 2_656 . . 6_665 115.583(9) ? Lu1 Lu1 Lu2 Lu1 7_655 . . 6_665 -14.353(14) ? Lu2 Lu1 Lu2 Lu1 2_656 . . 6_665 179.661(10) ? O5 Lu1 Lu2 Lu2 . . . 5_766 17.45(18) ? O6 Lu1 Lu2 Lu2 . . . 5_766 169.92(18) ? O3 Lu1 Lu2 Lu2 7_655 . . 5_766 -98.63(13) ? O3 Lu1 Lu2 Lu2 . . . 5_766 -33.62(15) ? O1 Lu1 Lu2 Lu2 . . . 5_766 160.22(18) ? O5 Lu1 Lu2 Lu2 2_656 . . 5_766 91.60(12) ? Si1 Lu1 Lu2 Lu2 4_545 . . 5_766 -6.51(6) ? Lu2 Lu1 Lu2 Lu2 6_565 . . 5_766 104.611(12) ? Lu1 Lu1 Lu2 Lu2 2_656 . . 5_766 59.921(8) ? Lu1 Lu1 Lu2 Lu2 7_655 . . 5_766 -70.015(12) ? Lu2 Lu1 Lu2 Lu2 2_656 . . 5_766 123.999(11) ? O5 Lu1 Lu2 Lu1 . . . 2_656 -42.47(18) ? O6 Lu1 Lu2 Lu1 . . . 2_656 110.00(18) ? O3 Lu1 Lu2 Lu1 7_655 . . 2_656 -158.55(13) ? O3 Lu1 Lu2 Lu1 . . . 2_656 -93.55(15) ? O1 Lu1 Lu2 Lu1 . . . 2_656 100.30(18) ? O5 Lu1 Lu2 Lu1 2_656 . . 2_656 31.68(12) ? Si1 Lu1 Lu2 Lu1 4_545 . . 2_656 -66.43(6) ? Lu2 Lu1 Lu2 Lu1 6_565 . . 2_656 44.690(11) ? Lu1 Lu1 Lu2 Lu1 7_655 . . 2_656 -129.936(12) ? Lu2 Lu1 Lu2 Lu1 2_656 . . 2_656 64.078(8) ? O5 Lu1 O1 Si1 . . . . 155.8(3) ? O6 Lu1 O1 Si1 . . . . 72.8(4) ? O3 Lu1 O1 Si1 7_655 . . . -14.9(4) ? O3 Lu1 O1 Si1 . . . . -89.6(4) ? O5 Lu1 O1 Si1 2_656 . . . 151.6(4) ? Si1 Lu1 O1 Si1 4_545 . . . -107.9(4) ? Lu2 Lu1 O1 Si1 6_565 . . . 172.9(5) ? Lu1 Lu1 O1 Si1 2_656 . . . 159.1(3) ? Lu2 Lu1 O1 Si1 . . . . 79.3(4) ? Lu1 Lu1 O1 Si1 7_655 . . . -52.8(4) ? Lu2 Lu1 O1 Si1 2_656 . . . 113.2(4) ? O5 Lu1 O1 Lu2 . . . 6_565 -17.2(5) ? O6 Lu1 O1 Lu2 . . . 6_565 -100.13(19) ? O3 Lu1 O1 Lu2 7_655 . . 6_565 172.17(18) ? O3 Lu1 O1 Lu2 . . . 6_565 97.42(19) ? O5 Lu1 O1 Lu2 2_656 . . 6_565 -21.34(17) ? Si1 Lu1 O1 Lu2 4_545 . . 6_565 79.16(15) ? Lu1 Lu1 O1 Lu2 2_656 . . 6_565 -13.8(2) ? Lu2 Lu1 O1 Lu2 . . . 6_565 -93.6(2) ? Lu1 Lu1 O1 Lu2 7_655 . . 6_565 134.28(13) ? Lu2 Lu1 O1 Lu2 2_656 . . 6_565 -59.70(13) ? O5 Lu1 O6 Si1 . . . 4 170.0(4) ? O3 Lu1 O6 Si1 7_655 . . 4 67.2(4) ? O3 Lu1 O6 Si1 . . . 4 86.7(6) ? O1 Lu1 O6 Si1 . . . 4 -34.6(4) ? O5 Lu1 O6 Si1 2_656 . . 4 -110.7(4) ? Si1 Lu1 O6 Si1 4_545 . . 4 -38.3(10) ? Lu2 Lu1 O6 Si1 6_565 . . 4 -77.1(4) ? Lu1 Lu1 O6 Si1 2_656 . . 4 -149.2(4) ? Lu2 Lu1 O6 Si1 . . . 4 151.9(5) ? Lu1 Lu1 O6 Si1 7_655 . . 4 72.2(4) ? Lu2 Lu1 O6 Si1 2_656 . . 4 -99.3(4) ? O5 Lu1 O6 Lu2 . . . . 18.17(17) ? O3 Lu1 O6 Lu2 7_655 . . . -84.72(19) ? O3 Lu1 O6 Lu2 . . . . -65.1(5) ? O1 Lu1 O6 Lu2 . . . . 173.55(17) ? O5 Lu1 O6 Lu2 2_656 . . . 97.39(18) ? Si1 Lu1 O6 Lu2 4_545 . . . 169.9(5) ? Lu2 Lu1 O6 Lu2 6_565 . . . 131.01(12) ? Lu1 Lu1 O6 Lu2 2_656 . . . 58.88(13) ? Lu1 Lu1 O6 Lu2 7_655 . . . -79.63(17) ? Lu2 Lu1 O6 Lu2 2_656 . . . 108.8(2) ? O5 Lu1 O6 Lu2 . . . 2_656 -90.63(17) ? O3 Lu1 O6 Lu2 7_655 . . 2_656 166.48(18) ? O3 Lu1 O6 Lu2 . . . 2_656 -173.9(4) ? O1 Lu1 O6 Lu2 . . . 2_656 64.75(18) ? O5 Lu1 O6 Lu2 2_656 . . 2_656 -11.41(16) ? Si1 Lu1 O6 Lu2 4_545 . . 2_656 61.1(7) ? Lu2 Lu1 O6 Lu2 6_565 . . 2_656 22.22(15) ? Lu1 Lu1 O6 Lu2 2_656 . . 2_656 -49.92(12) ? Lu2 Lu1 O6 Lu2 . . . 2_656 -108.8(2) ? Lu1 Lu1 O6 Lu2 7_655 . . 2_656 171.57(5) ? O5 Lu2 O6 Si1 5_766 . . 4 -155.3(3) ? O7 Lu2 O6 Si1 5_776 . . 4 57.2(3) ? O1 Lu2 O6 Si1 6_665 . . 4 -90.3(3) ? O7 Lu2 O6 Si1 . . . 4 -19.3(4) ? O5 Lu2 O6 Si1 . . . 4 -175.9(3) ? O6 Lu2 O6 Si1 2_656 . . 4 109.0(3) ? Si1 Lu2 O6 Si1 3 . . 4 85.2(3) ? Lu1 Lu2 O6 Si1 6_665 . . 4 -96.8(3) ? Lu1 Lu2 O6 Si1 . . . 4 -158.9(4) ? Lu2 Lu2 O6 Si1 5_766 . . 4 -168.9(2) ? Lu1 Lu2 O6 Si1 2_656 . . 4 146.9(3) ? O5 Lu2 O6 Lu1 5_766 . . . 3.6(4) ? O7 Lu2 O6 Lu1 5_776 . . . -143.95(17) ? O1 Lu2 O6 Lu1 6_665 . . . 68.53(19) ? O7 Lu2 O6 Lu1 . . . . 139.58(16) ? O5 Lu2 O6 Lu1 . . . . -17.09(16) ? O6 Lu2 O6 Lu1 2_656 . . . -92.11(15) ? Si1 Lu2 O6 Lu1 3 . . . -115.90(14) ? Lu1 Lu2 O6 Lu1 6_665 . . . 62.0(2) ? Lu2 Lu2 O6 Lu1 5_766 . . . -10.09(18) ? Lu1 Lu2 O6 Lu1 2_656 . . . -54.23(13) ? O5 Lu2 O6 Lu2 5_766 . . 2_656 105.7(3) ? O7 Lu2 O6 Lu2 5_776 . . 2_656 -41.8(2) ? O1 Lu2 O6 Lu2 6_665 . . 2_656 170.6(2) ? O7 Lu2 O6 Lu2 . . . 2_656 -118.31(19) ? O5 Lu2 O6 Lu2 . . . 2_656 85.03(19) ? O6 Lu2 O6 Lu2 2_656 . . 2_656 10.0(2) ? Si1 Lu2 O6 Lu2 3 . . 2_656 -13.78(17) ? Lu1 Lu2 O6 Lu2 6_665 . . 2_656 164.16(7) ? Lu1 Lu2 O6 Lu2 . . . 2_656 102.1(2) ? Lu2 Lu2 O6 Lu2 5_766 . . 2_656 92.03(17) ? Lu1 Lu2 O6 Lu2 2_656 . . 2_656 47.89(14) ? O5 Lu1 O3 Si1 . . . 4_545 118.3(3) ? O6 Lu1 O3 Si1 . . . 4_545 -161.3(4) ? O3 Lu1 O3 Si1 7_655 . . 4_545 -140.9(4) ? O1 Lu1 O3 Si1 . . . 4_545 -39.4(3) ? O5 Lu1 O3 Si1 2_656 . . 4_545 38.5(3) ? Lu2 Lu1 O3 Si1 6_565 . . 4_545 2.8(3) ? Lu1 Lu1 O3 Si1 2_656 . . 4_545 78.4(3) ? Lu2 Lu1 O3 Si1 . . . 4_545 149.73(18) ? Lu1 Lu1 O3 Si1 7_655 . . 4_545 -140.9(4) ? Lu2 Lu1 O3 Si1 2_656 . . 4_545 29.2(5) ? O5 Lu1 O3 Lu1 . . . 7_655 -100.7(2) ? O6 Lu1 O3 Lu1 . . . 7_655 -20.3(6) ? O3 Lu1 O3 Lu1 7_655 . . 7_655 0.0 ? O1 Lu1 O3 Lu1 . . . 7_655 101.5(2) ? O5 Lu1 O3 Lu1 2_656 . . 7_655 179.45(16) ? Si1 Lu1 O3 Lu1 4_545 . . 7_655 140.9(4) ? Lu2 Lu1 O3 Lu1 6_565 . . 7_655 143.75(15) ? Lu1 Lu1 O3 Lu1 2_656 . . 7_655 -140.62(14) ? Lu2 Lu1 O3 Lu1 . . . 7_655 -69.3(2) ? Lu2 Lu1 O3 Lu1 2_656 . . 7_655 170.13(13) ? O6 Lu1 O5 Lu2 . . . 5_766 -149.6(4) ? O3 Lu1 O5 Lu2 7_655 . . 5_766 -65.5(4) ? O3 Lu1 O5 Lu2 . . . 5_766 9.8(4) ? O1 Lu1 O5 Lu2 . . . 5_766 123.8(4) ? O5 Lu1 O5 Lu2 2_656 . . 5_766 128.0(3) ? Si1 Lu1 O5 Lu2 4_545 . . 5_766 35.7(4) ? Lu2 Lu1 O5 Lu2 6_565 . . 5_766 111.3(3) ? Lu1 Lu1 O5 Lu2 2_656 . . 5_766 119.1(4) ? Lu2 Lu1 O5 Lu2 . . . 5_766 -131.4(4) ? Lu1 Lu1 O5 Lu2 7_655 . . 5_766 -27.4(4) ? Lu2 Lu1 O5 Lu2 2_656 . . 5_766 165.5(3) ? O6 Lu1 O5 Lu1 . . . 2_656 91.30(19) ? O3 Lu1 O5 Lu1 7_655 . . 2_656 175.36(17) ? O3 Lu1 O5 Lu1 . . . 2_656 -109.31(19) ? O1 Lu1 O5 Lu1 . . . 2_656 4.7(5) ? O5 Lu1 O5 Lu1 2_656 . . 2_656 8.9(2) ? Si1 Lu1 O5 Lu1 4_545 . . 2_656 -83.41(16) ? Lu2 Lu1 O5 Lu1 6_565 . . 2_656 -7.8(2) ? Lu2 Lu1 O5 Lu1 . . . 2_656 109.5(2) ? Lu1 Lu1 O5 Lu1 7_655 . . 2_656 -146.55(13) ? Lu2 Lu1 O5 Lu1 2_656 . . 2_656 46.42(14) ? O6 Lu1 O5 Lu2 . . . . -18.16(17) ? O3 Lu1 O5 Lu2 7_655 . . . 65.9(2) ? O3 Lu1 O5 Lu2 . . . . 141.23(17) ? O1 Lu1 O5 Lu2 . . . . -104.8(4) ? O5 Lu1 O5 Lu2 2_656 . . . -100.59(13) ? Si1 Lu1 O5 Lu2 4_545 . . . 167.12(10) ? Lu2 Lu1 O5 Lu2 6_565 . . . -117.30(12) ? Lu1 Lu1 O5 Lu2 2_656 . . . -109.5(2) ? Lu1 Lu1 O5 Lu2 7_655 . . . 103.98(13) ? Lu2 Lu1 O5 Lu2 2_656 . . . -63.04(13) ? O5 Lu2 O5 Lu1 5_766 . . . -150.9(3) ? O7 Lu2 O5 Lu1 5_776 . . . 118.9(2) ? O1 Lu2 O5 Lu1 6_665 . . . -70.61(19) ? O7 Lu2 O5 Lu1 . . . . -109.3(4) ? O6 Lu2 O5 Lu1 . . . . 17.74(17) ? O6 Lu2 O5 Lu1 2_656 . . . 93.65(18) ? Si1 Lu2 O5 Lu1 3 . . . 109.39(14) ? Lu1 Lu2 O5 Lu1 6_665 . . . -111.91(14) ? Lu2 Lu2 O5 Lu1 5_766 . . . -150.9(3) ? Lu1 Lu2 O5 Lu1 2_656 . . . 105.3(2) ? O5 Lu2 O5 Lu2 5_766 . . 5_766 0.0 ? O7 Lu2 O5 Lu2 5_776 . . 5_766 -90.2(2) ? O1 Lu2 O5 Lu2 6_665 . . 5_766 80.3(2) ? O7 Lu2 O5 Lu2 . . . 5_766 41.6(5) ? O6 Lu2 O5 Lu2 . . . 5_766 168.6(2) ? O6 Lu2 O5 Lu2 2_656 . . 5_766 -115.5(2) ? Si1 Lu2 O5 Lu2 3 . . 5_766 -99.75(15) ? Lu1 Lu2 O5 Lu2 6_665 . . 5_766 38.96(15) ? Lu1 Lu2 O5 Lu2 . . . 5_766 150.9(3) ? Lu1 Lu2 O5 Lu2 2_656 . . 5_766 -103.8(2) ? O5 Lu2 O5 Lu1 5_766 . . 2_656 103.8(2) ? O7 Lu2 O5 Lu1 5_776 . . 2_656 13.6(3) ? O1 Lu2 O5 Lu1 6_665 . . 2_656 -175.9(2) ? O7 Lu2 O5 Lu1 . . . 2_656 145.4(3) ? O6 Lu2 O5 Lu1 . . . 2_656 -87.5(2) ? O6 Lu2 O5 Lu1 2_656 . . 2_656 -11.64(17) ? Si1 Lu2 O5 Lu1 3 . . 2_656 4.10(18) ? Lu1 Lu2 O5 Lu1 6_665 . . 2_656 142.80(15) ? Lu1 Lu2 O5 Lu1 . . . 2_656 -105.3(2) ? Lu2 Lu2 O5 Lu1 5_766 . . 2_656 103.8(2) ? O5 Lu2 O7 Si1 5_766 . . 7_665 80.6(5) ? O7 Lu2 O7 Si1 5_776 . . 7_665 -177.3(7) ? O1 Lu2 O7 Si1 6_665 . . 7_665 0.6(5) ? O6 Lu2 O7 Si1 . . . 7_665 -77.3(6) ? O5 Lu2 O7 Si1 . . . 7_665 40.7(8) ? O6 Lu2 O7 Si1 2_656 . . 7_665 -168.9(4) ? Si1 Lu2 O7 Si1 3 . . 7_665 -178.1(5) ? Lu1 Lu2 O7 Si1 6_665 . . 7_665 43.7(5) ? Lu1 Lu2 O7 Si1 . . . 7_665 -33.9(7) ? Lu2 Lu2 O7 Si1 5_766 . . 7_665 68.1(6) ? Lu1 Lu2 O7 Si1 2_656 . . 7_665 145.1(3) ? O5 Lu2 O7 Lu2 5_766 . . 5_776 -102.1(2) ? O7 Lu2 O7 Lu2 5_776 . . 5_776 0.0 ? O1 Lu2 O7 Lu2 6_665 . . 5_776 177.9(3) ? O6 Lu2 O7 Lu2 . . . 5_776 100.0(2) ? O5 Lu2 O7 Lu2 . . . 5_776 -142.0(3) ? O6 Lu2 O7 Lu2 2_656 . . 5_776 8.4(3) ? Si1 Lu2 O7 Lu2 3 . . 5_776 -0.8(2) ? Lu1 Lu2 O7 Lu2 6_665 . . 5_776 -139.1(2) ? Lu1 Lu2 O7 Lu2 . . . 5_776 143.39(10) ? Lu2 Lu2 O7 Lu2 5_766 . . 5_776 -114.60(17) ? Lu1 Lu2 O7 Lu2 2_656 . . 5_776 -37.6(5) ? Lu1 O1 Si1 O3 . . . 4 -120.9(4) ? Lu2 O1 Si1 O3 6_565 . . 4 49.7(4) ? Lu1 O1 Si1 O7 . . . 7_665 2.4(5) ? Lu2 O1 Si1 O7 6_565 . . 7_665 173.0(3) ? Lu1 O1 Si1 O6 . . . 4_545 118.5(4) ? Lu2 O1 Si1 O6 6_565 . . 4_545 -70.8(4) ? Lu1 O1 Si1 Lu2 . . . 3_444 53.4(4) ? Lu2 O1 Si1 Lu2 6_565 . . 3_444 -135.9(3) ? Lu1 O1 Si1 Lu1 . . . 4 -77.4(4) ? Lu2 O1 Si1 Lu1 6_565 . . 4 93.3(4) ?