#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/03/2300387.hkl $ #------------------------------------------------------------------------------ # # 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_2300387_Fobs loop_ _publ_author_name 'Rashchenko, Sergey V.' 'Bekker, Tatyana B.' 'Bakakin, Vladimir V.' 'Seryotkin, Yurii V.' 'Kokh, Alexander E.' 'Gille, Peter' 'Popov, Arthur I.' 'Fedorov, Pavel P.' _publ_contact_author_email rashchenko@igm.nsc.ru _publ_contact_author_name 'Sergey Rashchenko' _publ_section_title ; A new mechanism of anionic substitution in fluoride borates ; _journal_coeditor_code nb5067 _journal_issue 4 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 1081 _journal_page_last 1084 _journal_volume 46 _journal_year 2013 _chemical_absolute_configuration ? _chemical_formula_sum 'B3 Ba5 F O9' _chemical_formula_weight 882.13 _chemical_name_systematic 'Barium Fluoride Borate' _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.60788(12) _cell_length_b 14.8299(2) _cell_length_c 10.28650(16) _cell_measurement_reflns_used 12561 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 31.7969 _cell_measurement_theta_min 1.9758 _cell_volume 1160.57(3) _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 10.3457 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -2.00 38.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - 31.1406 77.0000 -180.0000 40 #__ type_ start__ end____ width___ exp.time_ 2 omega 56.00 136.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - 31.1406 179.0000 90.0000 80 #__ type_ start__ end____ width___ exp.time_ 3 omega -41.00 1.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - 31.1406 128.0000 -65.0000 42 #__ type_ start__ end____ width___ exp.time_ 4 omega 91.00 122.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - 31.1406 77.0000 -180.0000 31 #__ type_ start__ end____ width___ exp.time_ 5 omega 56.00 131.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - 31.1406 179.0000 -60.0000 75 #__ type_ start__ end____ width___ exp.time_ 6 omega -108.00 17.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - -31.6093 -57.0000 -90.0000 125 #__ type_ start__ end____ width___ exp.time_ 7 omega -62.00 64.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - -31.6093 57.0000 120.0000 126 #__ type_ start__ end____ width___ exp.time_ 8 omega -131.00 11.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - -31.6093 -57.0000 30.0000 142 #__ type_ start__ end____ width___ exp.time_ 9 omega -119.00 8.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - -31.6093 -57.0000 -180.0000 127 #__ type_ start__ end____ width___ exp.time_ 10 omega -49.00 69.00 1.0000 4.9000 omega____ theta____ kappa____ phi______ frames - -31.6093 37.0000 -60.0000 118 ; _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0263614000 _diffrn_orient_matrix_UB_12 -0.0355061000 _diffrn_orient_matrix_UB_13 0.0418851000 _diffrn_orient_matrix_UB_21 -0.0866981000 _diffrn_orient_matrix_UB_22 -0.0027334000 _diffrn_orient_matrix_UB_23 0.0250809000 _diffrn_orient_matrix_UB_31 -0.0219358000 _diffrn_orient_matrix_UB_32 -0.0319188000 _diffrn_orient_matrix_UB_33 -0.0487074000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0505 _diffrn_reflns_av_sigmaI/netI 0.0226 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 22057 _diffrn_reflns_theta_full 31.87 _diffrn_reflns_theta_max 31.87 _diffrn_reflns_theta_min 2.41 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 16.755 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25407 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 5.049 _exptl_crystal_density_method 'not measured' _exptl_crystal_description tabular _exptl_crystal_F_000 1504 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.05 _refine_diff_density_max 1.818 _refine_diff_density_min -1.756 _refine_diff_density_rms 0.289 _refine_ls_extinction_coef 0.0347(5) _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 1.113 _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 2020 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.0241 _refine_ls_R_factor_gt 0.0211 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.4282P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.0556 _reflns_number_gt 1875 _reflns_number_total 2020 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file nb5067sup2.hkl _[local]_cod_data_source_block shelxl loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.21232(4) 0.7500 0.02070(3) 0.00983(9) Uani 1 2 d S . . Ba2 Ba -0.02618(3) 0.610112(13) -0.251686(16) 0.00897(8) Uani 1 1 d . . . Ba3 Ba -0.25591(3) 0.619490(14) 0.12631(2) 0.01346(8) Uani 1 1 d . . . B1 B 0.1996(5) 0.5407(2) 0.0597(3) 0.0110(6) Uani 1 1 d . . . O1 O 0.0919(3) 0.58837(17) 0.1428(2) 0.0166(5) Uani 1 1 d . . . O2 O 0.2193(3) 0.53729(18) -0.3948(3) 0.0158(5) Uani 1 1 d . . . O3 O 0.2265(3) 0.56854(17) -0.0664(2) 0.0138(5) Uani 1 1 d . . . B2 B 0.2194(7) 0.7500 -0.3853(5) 0.0089(9) Uani 1 2 d S . . O4 O 0.2187(4) 0.7500 -0.2506(3) 0.0093(6) Uani 1 2 d S . . O5 O 0.5654(5) 0.7500 -0.0461(3) 0.0155(7) Uani 1 2 d S . . O6 O -0.1206(4) 0.7500 -0.0507(3) 0.0136(6) Uani 1 2 d S . . F F 0.3984(5) 0.7500 0.2351(3) 0.0249(7) 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 Ba1 0.00910(14) 0.01085(14) 0.00955(14) 0.000 -0.00146(8) 0.000 Ba2 0.00593(12) 0.01069(12) 0.01028(12) -0.00038(5) 0.00025(6) -0.00003(6) Ba3 0.01634(13) 0.01413(12) 0.00993(12) 0.00058(6) 0.00123(6) -0.00146(7) B1 0.0106(15) 0.0120(16) 0.0105(15) -0.0018(12) -0.0031(12) -0.0013(12) O1 0.0150(12) 0.0203(12) 0.0145(11) -0.0029(9) 0.0011(9) 0.0019(10) O2 0.0152(12) 0.0154(12) 0.0169(12) -0.0058(10) 0.0008(9) 0.0034(9) O3 0.0170(12) 0.0144(12) 0.0100(11) 0.0030(9) 0.0006(8) -0.0004(9) B2 0.008(2) 0.009(2) 0.009(2) 0.000 0.0005(15) 0.000 O4 0.0101(16) 0.0096(15) 0.0083(15) 0.000 0.0012(10) 0.000 O5 0.0095(15) 0.0222(17) 0.0148(15) 0.000 0.0040(12) 0.000 O6 0.0067(15) 0.0199(17) 0.0143(15) 0.000 -0.0031(12) 0.000 F 0.0316(19) 0.0260(17) 0.0169(14) 0.000 -0.0036(13) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 F Ba1 O6 138.87(11) . . ? F Ba1 O5 71.65(11) . . ? O6 Ba1 O5 149.48(11) . . ? F Ba1 O4 146.32(10) . . ? O6 Ba1 O4 74.81(10) . . ? O5 Ba1 O4 74.66(10) . . ? F Ba1 O3 104.18(5) . . ? O6 Ba1 O3 87.05(5) . . ? O5 Ba1 O3 83.40(5) . . ? O4 Ba1 O3 71.57(5) . . ? F Ba1 O3 104.18(5) . 7_575 ? O6 Ba1 O3 87.05(5) . 7_575 ? O5 Ba1 O3 83.40(5) . 7_575 ? O4 Ba1 O3 71.57(5) . 7_575 ? O3 Ba1 O3 142.94(10) . 7_575 ? F Ba1 O1 78.65(6) . . ? O6 Ba1 O1 79.31(6) . . ? O5 Ba1 O1 114.81(6) . . ? O4 Ba1 O1 116.44(5) . . ? O3 Ba1 O1 49.88(7) . . ? O3 Ba1 O1 161.15(7) 7_575 . ? F Ba1 O1 78.65(6) . 7_575 ? O6 Ba1 O1 79.31(6) . 7_575 ? O5 Ba1 O1 114.81(6) . 7_575 ? O4 Ba1 O1 116.44(5) . 7_575 ? O3 Ba1 O1 161.15(7) . 7_575 ? O3 Ba1 O1 49.88(7) 7_575 7_575 ? O1 Ba1 O1 114.05(10) . 7_575 ? F Ba1 B1 84.78(6) . 7_575 ? O6 Ba1 B1 90.34(7) . 7_575 ? O5 Ba1 B1 93.53(7) . 7_575 ? O4 Ba1 B1 97.38(7) . 7_575 ? O3 Ba1 B1 168.95(8) . 7_575 ? O3 Ba1 B1 26.06(8) 7_575 7_575 ? O1 Ba1 B1 139.94(9) . 7_575 ? O1 Ba1 B1 26.13(8) 7_575 7_575 ? F Ba1 B1 84.78(6) . . ? O6 Ba1 B1 90.34(7) . . ? O5 Ba1 B1 93.53(7) . . ? O4 Ba1 B1 97.38(7) . . ? O3 Ba1 B1 26.06(8) . . ? O3 Ba1 B1 168.95(8) 7_575 . ? O1 Ba1 B1 26.13(8) . . ? O1 Ba1 B1 139.94(9) 7_575 . ? B1 Ba1 B1 164.87(13) 7_575 . ? F Ba1 Ba2 148.139(3) . . ? O6 Ba1 Ba2 50.06(5) . . ? O5 Ba1 Ba2 105.70(6) . . ? O4 Ba1 Ba2 45.19(4) . . ? O3 Ba1 Ba2 44.94(5) . . ? O3 Ba1 Ba2 107.04(5) 7_575 . ? O1 Ba1 Ba2 73.90(5) . . ? O1 Ba1 Ba2 127.46(5) 7_575 . ? B1 Ba1 Ba2 126.89(6) 7_575 . ? B1 Ba1 Ba2 63.50(6) . . ? F Ba1 Ba2 148.140(3) . 7_575 ? O6 Ba1 Ba2 50.06(5) . 7_575 ? O5 Ba1 Ba2 105.70(6) . 7_575 ? O4 Ba1 Ba2 45.19(4) . 7_575 ? O3 Ba1 Ba2 107.04(5) . 7_575 ? O3 Ba1 Ba2 44.94(5) 7_575 7_575 ? O1 Ba1 Ba2 127.46(5) . 7_575 ? O1 Ba1 Ba2 73.90(5) 7_575 7_575 ? B1 Ba1 Ba2 63.50(6) 7_575 7_575 ? B1 Ba1 Ba2 126.89(6) . 7_575 ? Ba2 Ba1 Ba2 63.719(7) . 7_575 ? O2 Ba2 O2 131.82(11) . 6 ? O2 Ba2 O3 90.75(8) . 6 ? O2 Ba2 O3 78.24(8) 6 6 ? O2 Ba2 O3 78.47(8) . . ? O2 Ba2 O3 91.41(7) 6 . ? O3 Ba2 O3 154.09(10) 6 . ? O2 Ba2 O4 80.34(8) . . ? O2 Ba2 O4 141.25(9) 6 . ? O3 Ba2 O4 129.24(8) 6 . ? O3 Ba2 O4 72.53(8) . . ? O2 Ba2 O4 142.66(9) . 6 ? O2 Ba2 O4 78.24(8) 6 6 ? O3 Ba2 O4 72.48(8) 6 6 ? O3 Ba2 O4 129.02(8) . 6 ? O4 Ba2 O4 85.018(6) . 6 ? O2 Ba2 O6 147.26(8) . . ? O2 Ba2 O6 73.72(8) 6 . ? O3 Ba2 O6 117.52(8) 6 . ? O3 Ba2 O6 81.20(8) . . ? O4 Ba2 O6 69.17(8) . . ? O4 Ba2 O6 47.88(8) 6 . ? O2 Ba2 O5 74.38(8) . 6 ? O2 Ba2 O5 146.18(8) 6 6 ? O3 Ba2 O5 80.88(8) 6 6 ? O3 Ba2 O5 117.77(8) . 6 ? O4 Ba2 O5 48.51(9) . 6 ? O4 Ba2 O5 70.22(8) 6 6 ? O6 Ba2 O5 93.13(7) . 6 ? O2 Ba2 B2 66.26(9) . . ? O2 Ba2 B2 161.90(9) 6 . ? O3 Ba2 B2 105.20(11) 6 . ? O3 Ba2 B2 92.04(10) . . ? O4 Ba2 B2 26.45(11) . . ? O4 Ba2 B2 85.82(8) 6 . ? O6 Ba2 B2 89.26(8) . . ? O5 Ba2 B2 25.73(11) 6 . ? O2 Ba2 B2 163.41(9) . 6 ? O2 Ba2 B2 64.69(8) 6 6 ? O3 Ba2 B2 91.82(10) 6 6 ? O3 Ba2 B2 105.25(10) . 6 ? O4 Ba2 B2 85.36(8) . 6 ? O4 Ba2 B2 25.94(10) 6 6 ? O6 Ba2 B2 25.71(10) . 6 ? O5 Ba2 B2 89.85(8) 6 6 ? B2 Ba2 B2 97.28(7) . 6 ? O2 Ba2 O1 85.89(7) . 5_565 ? O2 Ba2 O1 46.96(7) 6 5_565 ? O3 Ba2 O1 85.65(7) 6 5_565 ? O3 Ba2 O1 70.27(7) . 5_565 ? O4 Ba2 O1 142.19(7) . 5_565 ? O4 Ba2 O1 124.34(7) 6 5_565 ? O6 Ba2 O1 110.92(6) . 5_565 ? O5 Ba2 O1 155.83(6) 6 5_565 ? B2 Ba2 O1 149.84(8) . 5_565 ? B2 Ba2 O1 110.65(8) 6 5_565 ? O2 Ba2 B1 110.30(9) . 5_565 ? O2 Ba2 B1 24.69(8) 6 5_565 ? O3 Ba2 B1 88.94(8) 6 5_565 ? O3 Ba2 B1 73.27(8) . 5_565 ? O4 Ba2 B1 141.05(9) . 5_565 ? O4 Ba2 B1 102.67(9) 6 5_565 ? O6 Ba2 B1 87.73(8) . 5_565 ? O5 Ba2 B1 168.94(9) 6 5_565 ? B2 Ba2 B1 165.28(11) . 5_565 ? B2 Ba2 B1 86.14(9) 6 5_565 ? O1 Ba2 B1 24.66(8) 5_565 5_565 ? F Ba3 O2 146.40(9) 6_556 6 ? F Ba3 O1 80.92(8) 6_556 6_556 ? O2 Ba3 O1 132.66(8) 6 6_556 ? F Ba3 O1 70.06(9) 6_556 . ? O2 Ba3 O1 92.71(7) 6 . ? O1 Ba3 O1 109.82(6) 6_556 . ? F Ba3 O6 71.98(8) 6_556 . ? O2 Ba3 O6 76.51(7) 6 . ? O1 Ba3 O6 146.99(7) 6_556 . ? O1 Ba3 O6 78.56(8) . . ? F Ba3 O3 141.70(8) 6_556 5_565 ? O2 Ba3 O3 51.09(8) 6 5_565 ? O1 Ba3 O3 93.26(7) 6_556 5_565 ? O1 Ba3 O3 76.70(7) . 5_565 ? O6 Ba3 O3 119.69(7) . 5_565 ? F Ba3 O5 92.74(7) 6_556 1_455 ? O2 Ba3 O5 74.50(7) 6 1_455 ? O1 Ba3 O5 116.43(9) 6_556 1_455 ? O1 Ba3 O5 127.04(8) . 1_455 ? O6 Ba3 O5 48.57(9) . 1_455 ? O3 Ba3 O5 122.97(7) 5_565 1_455 ? F Ba3 B1 145.90(10) 6_556 5_565 ? O2 Ba3 B1 26.84(8) 6 5_565 ? O1 Ba3 B1 118.50(9) 6_556 5_565 ? O1 Ba3 B1 76.72(8) . 5_565 ? O6 Ba3 B1 94.40(8) . 5_565 ? O3 Ba3 B1 26.44(8) 5_565 5_565 ? O5 Ba3 B1 101.33(8) 1_455 5_565 ? F Ba3 B2 90.06(8) 6_556 6 ? O2 Ba3 B2 64.93(8) 6 6 ? O1 Ba3 B2 140.95(10) 6_556 6 ? O1 Ba3 B2 102.33(10) . 6 ? O6 Ba3 B2 26.05(11) . 6 ? O3 Ba3 B2 115.67(8) 5_565 6 ? O5 Ba3 B2 25.64(11) 1_455 6 ? B1 Ba3 B2 89.62(9) 5_565 6 ? F Ba3 B1 77.83(8) 6_556 6_556 ? O2 Ba3 B1 132.09(8) 6 6_556 ? O1 Ba3 B1 21.69(8) 6_556 6_556 ? O1 Ba3 B1 88.81(8) . 6_556 ? O6 Ba3 B1 149.68(8) . 6_556 ? O3 Ba3 B1 83.09(8) 5_565 6_556 ? O5 Ba3 B1 137.55(9) 1_455 6_556 ? B1 Ba3 B1 109.50(4) 5_565 6_556 ? B2 Ba3 B1 159.79(9) 6 6_556 ? F Ba3 Ba3 43.65(5) 6_556 7_575 ? O2 Ba3 Ba3 117.04(6) 6 7_575 ? O1 Ba3 Ba3 99.91(6) 6_556 7_575 ? O1 Ba3 Ba3 99.87(6) . 7_575 ? O6 Ba3 Ba3 47.23(5) . 7_575 ? O3 Ba3 Ba3 166.76(5) 5_565 7_575 ? O5 Ba3 Ba3 49.10(5) 1_455 7_575 ? B1 Ba3 Ba3 140.48(7) 5_565 7_575 ? B2 Ba3 Ba3 52.10(6) 6 7_575 ? B1 Ba3 Ba3 109.78(6) 6_556 7_575 ? F Ba3 Ba2 129.21(5) 6_556 2_465 ? O2 Ba3 Ba2 82.08(6) 6 2_465 ? O1 Ba3 Ba2 52.79(6) 6_556 2_465 ? O1 Ba3 Ba2 104.02(5) . 2_465 ? O6 Ba3 Ba2 158.54(5) . 2_465 ? O3 Ba3 Ba2 43.06(5) 5_565 2_465 ? O5 Ba3 Ba2 123.80(6) 1_455 2_465 ? B1 Ba3 Ba2 66.10(7) 5_565 2_465 ? B2 Ba3 Ba2 138.33(7) 6 2_465 ? B1 Ba3 Ba2 51.40(6) 6_556 2_465 ? Ba3 Ba3 Ba2 148.589(4) 7_575 2_465 ? O3 B1 O1 121.3(3) . . ? O3 B1 O2 120.0(3) . 2_565 ? O1 B1 O2 118.7(3) . 2_565 ? O3 B1 Ba3 68.00(18) . 5_565 ? O1 B1 Ba3 149.6(2) . 5_565 ? O2 B1 Ba3 60.41(17) 2_565 5_565 ? O3 B1 Ba1 65.01(18) . . ? O1 B1 Ba1 65.80(17) . . ? O2 B1 Ba1 148.6(2) 2_565 . ? Ba3 B1 Ba1 132.91(12) 5_565 . ? O3 B1 Ba2 146.7(2) . 5_565 ? O1 B1 Ba2 74.66(18) . 5_565 ? O2 B1 Ba2 53.54(16) 2_565 5_565 ? Ba3 B1 Ba2 84.45(9) 5_565 5_565 ? Ba1 B1 Ba2 140.32(12) . 5_565 ? O3 B1 Ba3 140.0(2) . 6_656 ? O1 B1 Ba3 45.93(15) . 6_656 ? O2 B1 Ba3 85.59(19) 2_565 6_656 ? Ba3 B1 Ba3 145.95(12) 5_565 6_656 ? Ba1 B1 Ba3 77.37(8) . 6_656 ? Ba2 B1 Ba3 72.85(7) 5_565 6_656 ? B1 O1 Ba3 112.4(2) . 6_656 ? B1 O1 Ba3 129.3(2) . . ? Ba3 O1 Ba3 116.81(9) 6_656 . ? B1 O1 Ba1 88.07(19) . . ? Ba3 O1 Ba1 96.11(8) 6_656 . ? Ba3 O1 Ba1 98.26(8) . . ? B1 O1 Ba2 80.69(19) . 5_565 ? Ba3 O1 Ba2 85.16(6) 6_656 5_565 ? Ba3 O1 Ba2 91.51(7) . 5_565 ? Ba1 O1 Ba2 168.26(10) . 5_565 ? B1 O2 Ba2 148.2(2) 2_564 . ? B1 O2 Ba2 101.77(19) 2_564 6_655 ? Ba2 O2 Ba2 91.89(8) . 6_655 ? B1 O2 Ba3 92.76(19) 2_564 6_655 ? Ba2 O2 Ba3 111.27(9) . 6_655 ? Ba2 O2 Ba3 105.39(9) 6_655 6_655 ? B1 O3 Ba2 144.9(2) . 6_655 ? B1 O3 Ba2 127.6(2) . . ? Ba2 O3 Ba2 87.49(7) 6_655 . ? B1 O3 Ba1 88.92(19) . . ? Ba2 O3 Ba1 91.63(7) 6_655 . ? Ba2 O3 Ba1 88.84(7) . . ? B1 O3 Ba3 85.56(19) . 5_565 ? Ba2 O3 Ba3 91.06(7) 6_655 5_565 ? Ba2 O3 Ba3 97.03(7) . 5_565 ? Ba1 O3 Ba3 173.64(10) . 5_565 ? O5 B2 O6 120.5(4) 6 6_655 ? O5 B2 O4 120.8(4) 6 . ? O6 B2 O4 118.6(4) 6_655 . ? O5 B2 Ba2 73.36(19) 6 . ? O6 B2 Ba2 137.58(8) 6_655 . ? O4 B2 Ba2 63.64(16) . . ? O5 B2 Ba2 73.36(19) 6 7_575 ? O6 B2 Ba2 137.58(8) 6_655 7_575 ? O4 B2 Ba2 63.64(16) . 7_575 ? Ba2 B2 Ba2 83.62(12) . 7_575 ? O5 B2 Ba3 69.20(19) 6 6_655 ? O6 B2 Ba3 64.75(18) 6_655 6_655 ? O4 B2 Ba3 141.92(6) . 6_655 ? Ba2 B2 Ba3 88.50(6) . 6_655 ? Ba2 B2 Ba3 142.45(17) 7_575 6_655 ? O5 B2 Ba3 69.20(19) 6 4_564 ? O6 B2 Ba3 64.75(18) 6_655 4_564 ? O4 B2 Ba3 141.92(6) . 4_564 ? Ba2 B2 Ba3 142.45(17) . 4_564 ? Ba2 B2 Ba3 88.50(6) 7_575 4_564 ? Ba3 B2 Ba3 75.79(11) 6_655 4_564 ? O5 B2 Ba2 138.84(7) 6 4_564 ? O6 B2 Ba2 70.98(19) 6_655 4_564 ? O4 B2 Ba2 63.75(17) . 4_564 ? Ba2 B2 Ba2 127.38(17) . 4_564 ? Ba2 B2 Ba2 74.57(6) 7_575 4_564 ? Ba3 B2 Ba2 135.71(17) 6_655 4_564 ? Ba3 B2 Ba2 84.91(6) 4_564 4_564 ? O5 B2 Ba2 138.84(7) 6 6_655 ? O6 B2 Ba2 70.98(19) 6_655 6_655 ? O4 B2 Ba2 63.75(17) . 6_655 ? Ba2 B2 Ba2 74.57(6) . 6_655 ? Ba2 B2 Ba2 127.38(17) 7_575 6_655 ? Ba3 B2 Ba2 84.91(6) 6_655 6_655 ? Ba3 B2 Ba2 135.71(17) 4_564 6_655 ? Ba2 B2 Ba2 81.82(12) 4_564 6_655 ? B2 O4 Ba2 89.92(18) . . ? B2 O4 Ba2 89.92(18) . 7_575 ? Ba2 O4 Ba2 96.16(10) . 7_575 ? B2 O4 Ba1 179.2(3) . . ? Ba2 O4 Ba1 89.58(8) . . ? Ba2 O4 Ba1 89.58(8) 7_575 . ? B2 O4 Ba2 90.31(18) . 4_564 ? Ba2 O4 Ba2 178.80(10) . 4_564 ? Ba2 O4 Ba2 85.022(6) 7_575 4_564 ? Ba1 O4 Ba2 90.21(8) . 4_564 ? B2 O4 Ba2 90.31(18) . 6_655 ? Ba2 O4 Ba2 85.022(6) . 6_655 ? Ba2 O4 Ba2 178.80(10) 7_575 6_655 ? Ba1 O4 Ba2 90.21(8) . 6_655 ? Ba2 O4 Ba2 93.80(9) 4_564 6_655 ? B2 O5 Ba1 163.3(3) 6_655 . ? B2 O5 Ba3 85.2(2) 6_655 7_675 ? Ba1 O5 Ba3 107.28(9) . 7_675 ? B2 O5 Ba3 85.2(2) 6_655 1_655 ? Ba1 O5 Ba3 107.28(9) . 1_655 ? Ba3 O5 Ba3 81.80(9) 7_675 1_655 ? B2 O5 Ba2 80.91(19) 6_655 6_655 ? Ba1 O5 Ba2 86.97(8) . 6_655 ? Ba3 O5 Ba2 165.75(13) 7_675 6_655 ? Ba3 O5 Ba2 93.988(18) 1_655 6_655 ? B2 O5 Ba2 80.91(19) 6_655 4_564 ? Ba1 O5 Ba2 86.97(8) . 4_564 ? Ba3 O5 Ba2 93.988(18) 7_675 4_564 ? Ba3 O5 Ba2 165.75(13) 1_655 4_564 ? Ba2 O5 Ba2 86.80(9) 6_655 4_564 ? B2 O6 Ba1 167.8(3) 6 . ? B2 O6 Ba3 89.2(2) 6 7_575 ? Ba1 O6 Ba3 99.72(9) . 7_575 ? B2 O6 Ba3 89.2(2) 6 . ? Ba1 O6 Ba3 99.72(9) . . ? Ba3 O6 Ba3 85.54(9) 7_575 . ? B2 O6 Ba2 83.31(19) 6 . ? Ba1 O6 Ba2 87.84(8) . . ? Ba3 O6 Ba2 172.44(12) 7_575 . ? Ba3 O6 Ba2 93.261(10) . . ? B2 O6 Ba2 83.31(19) 6 7_575 ? Ba1 O6 Ba2 87.84(8) . 7_575 ? Ba3 O6 Ba2 93.261(10) 7_575 7_575 ? Ba3 O6 Ba2 172.44(12) . 7_575 ? Ba2 O6 Ba2 86.94(9) . 7_575 ? Ba1 F Ba3 102.21(10) . 4_565 ? Ba1 F Ba3 102.21(10) . 6_656 ? Ba3 F Ba3 92.70(10) 4_565 6_656 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ba1 F 2.621(3) . ? Ba1 O6 2.637(3) . ? Ba1 O5 2.772(3) . ? Ba1 O4 2.791(3) . ? Ba1 O3 2.838(2) . ? Ba1 O3 2.838(2) 7_575 ? Ba1 O1 2.857(3) . ? Ba1 O1 2.857(3) 7_575 ? Ba1 B1 3.131(4) 7_575 ? Ba1 B1 3.131(4) . ? Ba1 Ba2 3.9302(3) . ? Ba1 Ba2 3.9302(3) 7_575 ? Ba2 O2 2.612(2) . ? Ba2 O2 2.681(3) 6 ? Ba2 O3 2.725(2) 6 ? Ba2 O3 2.777(2) . ? Ba2 O4 2.788(2) . ? Ba2 O4 2.841(2) 6 ? Ba2 O6 3.015(2) . ? Ba2 O5 3.019(3) 6 ? Ba2 B2 3.112(4) . ? Ba2 B2 3.168(4) 6 ? Ba2 O1 3.189(3) 5_565 ? Ba2 B1 3.263(4) 5_565 ? Ba3 F 2.675(2) 6_556 ? Ba3 O2 2.682(3) 6 ? Ba3 O1 2.682(2) 6_556 ? Ba3 O1 2.691(3) . ? Ba3 O6 2.850(2) . ? Ba3 O3 2.865(3) 5_565 ? Ba3 O5 2.956(3) 1_455 ? Ba3 B1 3.080(4) 5_565 ? Ba3 B2 3.151(4) 6 ? Ba3 B1 3.452(4) 6_556 ? Ba3 Ba3 3.8709(4) 7_575 ? Ba3 Ba2 3.9897(3) 2_465 ? B1 O3 1.376(4) . ? B1 O1 1.380(4) . ? B1 O2 1.392(4) 2_565 ? B1 Ba3 3.080(4) 5_565 ? B1 Ba2 3.263(4) 5_565 ? B1 Ba3 3.452(4) 6_656 ? O1 Ba3 2.682(2) 6_656 ? O1 Ba2 3.189(3) 5_565 ? O2 B1 1.392(4) 2_564 ? O2 Ba2 2.681(3) 6_655 ? O2 Ba3 2.682(3) 6_655 ? O3 Ba2 2.725(2) 6_655 ? O3 Ba3 2.865(3) 5_565 ? B2 O5 1.368(6) 6 ? B2 O6 1.384(6) 6_655 ? B2 O4 1.386(6) . ? B2 Ba2 3.112(4) 7_575 ? B2 Ba3 3.151(4) 6_655 ? B2 Ba3 3.151(4) 4_564 ? B2 Ba2 3.168(4) 4_564 ? B2 Ba2 3.168(4) 6_655 ? O4 Ba2 2.788(2) 7_575 ? O4 Ba2 2.841(2) 4_564 ? O4 Ba2 2.841(2) 6_655 ? O5 B2 1.368(6) 6_655 ? O5 Ba3 2.956(3) 7_675 ? O5 Ba3 2.956(3) 1_655 ? O5 Ba2 3.019(3) 6_655 ? O5 Ba2 3.019(3) 4_564 ? O6 B2 1.384(6) 6 ? O6 Ba3 2.850(2) 7_575 ? O6 Ba2 3.015(2) 7_575 ? F Ba3 2.675(2) 4_565 ? F Ba3 2.675(2) 6_656 ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 309.5879 3.6733 -296.2188 0.0000 4 0 0 671.1089 8.6242 647.0874 0.0000 6 0 0 158.5289 2.8827 -156.4121 0.0000 8 0 0 180.6323 3.2303 173.4682 0.0000 10 0 0 43.7476 3.2027 -43.4047 0.0000 2 1 0 55.1244 1.0405 47.5381 0.0000 4 1 0 303.5317 4.3137 -292.8257 0.0000 6 1 0 67.2418 1.7979 69.5267 0.0000 8 1 0 282.6595 2.8697 -268.2100 0.0000 10 1 0 20.1048 2.4785 -22.1728 0.0000 0 2 0 108.4237 2.0258 -94.6721 0.0000 2 2 0 140.9130 1.2270 133.4902 0.0000 4 2 0 29.6694 1.3805 26.0198 0.0000 6 2 0 32.1775 1.8146 32.5389 0.0000 8 2 0 43.1790 1.8235 43.3278 0.0000 10 2 0 54.1383 2.5278 -53.9515 0.0000 2 3 0 67.7710 0.7891 -68.9658 0.0000 4 3 0 79.4616 1.3143 -78.0457 0.0000 6 3 0 282.1454 4.3179 -270.8467 0.0000 8 3 0 141.2917 2.6980 -142.7474 0.0000 10 3 0 147.7185 3.8269 -147.6552 0.0000 0 4 0 416.9762 10.8171 -412.3208 0.0000 2 4 0 182.2411 1.5286 -170.1083 0.0000 4 4 0 388.5399 2.7381 -393.1575 0.0000 6 4 0 48.2606 1.7529 49.7525 0.0000 8 4 0 229.7679 2.9502 -222.5633 0.0000 10 4 0 175.1987 3.5198 167.3934 0.0000 2 5 0 133.2762 1.2619 126.7134 0.0000 4 5 0 82.4976 0.9359 -81.6442 0.0000 6 5 0 217.4284 2.5214 214.3272 0.0000 8 5 0 33.7843 2.2757 -33.8430 0.0000 10 5 0 81.8932 3.0231 81.9444 0.0000 0 6 0 574.1531 6.1181 -589.6395 0.0000 2 6 0 62.2108 0.8656 60.5067 0.0000 4 6 0 232.2451 2.0386 -233.6270 0.0000 6 6 0 34.6853 1.7463 34.8456 0.0000 8 6 0 30.0962 2.2805 -32.8916 0.0000 10 6 0 26.0369 3.1129 -30.5494 0.0000 2 7 0 25.3299 0.8209 26.3466 0.0000 4 7 0 266.5456 2.8874 261.8968 0.0000 6 7 0 43.3603 2.1913 41.2610 0.0000 8 7 0 292.3486 4.7037 284.5735 0.0000 10 7 0 78.8443 3.1642 80.6813 0.0000 0 8 0 635.7432 7.9594 672.8037 0.0000 2 8 0 160.8709 1.5578 -161.5032 0.0000 4 8 0 407.1372 4.4444 409.8558 0.0000 6 8 0 103.7652 2.3995 -106.0112 0.0000 8 8 0 131.9683 2.7926 133.8740 0.0000 10 8 0 50.8421 4.6811 -49.5757 0.0000 2 9 0 54.1269 1.2818 54.3491 0.0000 4 9 0 144.1657 1.9811 -141.2502 0.0000 6 9 0 172.2982 2.8044 171.5773 0.0000 8 9 0 91.7529 2.7602 -90.6422 0.0000 10 9 0 75.3681 6.2172 74.4176 0.0000 0 10 0 87.7532 2.7571 88.2733 0.0000 2 10 0 259.3699 2.2741 267.3522 0.0000 4 10 0 129.4803 1.9999 129.9365 0.0000 6 10 0 53.2532 2.2684 56.4603 0.0000 8 10 0 100.2989 2.7015 100.8068 0.0000 2 11 0 108.5029 1.5321 -109.7646 0.0000 4 11 0 60.9908 1.4671 -62.3137 0.0000 6 11 0 235.5208 2.9964 -234.0653 0.0000 8 11 0 95.9391 2.7363 -99.3059 0.0000 0 12 0 142.6705 2.8545 -146.7850 0.0000 2 12 0 19.7967 1.5941 19.8916 0.0000 4 12 0 200.1626 3.1384 -198.7979 0.0000 6 12 0 54.0527 2.1195 53.9110 0.0000 8 12 0 132.0148 3.7436 -130.4515 0.0000 2 13 0 12.8588 1.8420 15.1973 0.0000 4 13 0 106.9833 2.5990 -107.7309 0.0000 6 13 0 16.7996 2.5710 19.0379 0.0000 8 13 0 112.2518 3.5070 -112.6728 0.0000 0 14 0 414.5260 5.1457 -430.2474 0.0000 2 14 0 6.3746 2.9667 4.9328 0.0000 4 14 0 261.6886 5.7841 -264.3136 0.0000 6 14 0 9.4695 4.9205 -6.1512 0.0000 8 14 0 52.9430 2.7636 -54.6998 0.0000 2 15 0 7.2937 3.4278 3.6784 0.0000 4 15 0 192.1075 3.2361 191.9220 0.0000 6 15 0 19.7879 2.7587 -19.7630 0.0000 8 15 0 193.0688 9.2495 187.6186 0.0000 0 16 0 257.7516 4.9125 254.2006 0.0000 2 16 0 201.3073 3.1115 -202.1317 0.0000 4 16 0 175.6087 3.1721 175.4939 0.0000 6 16 0 105.9107 2.4412 -106.2543 0.0000 2 17 0 68.0739 2.7886 71.5551 0.0000 4 17 0 3.2390 4.8095 -0.2105 0.0000 6 17 0 164.5216 3.3300 163.3235 0.0000 0 18 0 130.9960 4.9876 122.1821 0.0000 2 18 0 134.1147 2.9749 134.5679 0.0000 4 18 0 144.1958 3.0989 141.3647 0.0000 6 18 0 32.4212 4.3444 32.8908 0.0000 2 19 0 56.8580 2.7348 -57.0533 0.0000 4 19 0 0.1774 5.3591 -0.0147 0.0000 0 20 0 31.7064 4.2143 30.8943 0.0000 2 20 0 66.3345 4.3479 64.1971 0.0000 4 20 0 14.1673 5.8912 -17.4742 0.0000 2 21 0 17.7919 7.4645 -20.8193 0.0000 1 0 1 69.9500 0.8647 62.2286 0.0000 2 0 1 154.4653 2.2808 -140.5144 0.0000 3 0 1 125.1047 1.3822 -120.4902 0.0000 4 0 1 182.5074 1.9053 -179.6747 0.0000 5 0 1 80.3546 1.5537 77.1881 0.0000 6 0 1 230.4660 2.6222 -226.7090 0.0000 7 0 1 70.0270 1.7530 -68.0448 0.0000 8 0 1 171.9351 2.4062 -165.7056 0.0000 9 0 1 50.1166 2.0331 50.3408 0.0000 10 0 1 186.6810 4.8661 -178.5329 0.0000 11 0 1 3.1833 8.7719 0.8059 0.0000 0 1 1 62.5325 0.7954 -54.1075 0.0000 1 1 1 10.9241 0.4639 -8.8578 0.0000 2 1 1 392.5564 2.1370 -375.2287 0.0000 3 1 1 6.3376 1.4030 7.9871 0.0000 4 1 1 49.2562 0.8027 -46.9928 0.0000 5 1 1 66.0163 0.9343 -66.9449 0.0000 6 1 1 198.9491 1.8978 -196.4944 0.0000 7 1 1 97.0643 1.3430 97.5223 0.0000 8 1 1 36.8289 1.2892 37.3330 0.0000 9 1 1 108.6891 1.5372 -106.1195 0.0000 10 1 1 33.1197 1.5739 -32.4786 0.0000 11 1 1 99.6223 2.4895 94.6798 0.0000 1 2 1 21.7806 0.4625 -19.2664 0.0000 2 2 1 59.7759 0.5913 -55.5013 0.0000 3 2 1 121.2111 0.8428 114.4942 0.0000 4 2 1 69.6294 0.8139 -68.7414 0.0000 5 2 1 118.2737 1.1121 -117.5750 0.0000 6 2 1 23.2603 1.2081 -24.2617 0.0000 7 2 1 81.6082 1.2736 81.8085 0.0000 8 2 1 33.3392 1.2854 -34.8475 0.0000 9 2 1 73.6307 1.5334 -74.7265 0.0000 10 2 1 18.0931 1.7550 -21.1024 0.0000 11 2 1 32.2333 3.8487 36.2279 0.0000 0 3 1 138.1567 1.2439 -123.0992 0.0000 1 3 1 314.4543 1.8408 -302.0672 0.0000 2 3 1 470.1993 2.7513 -462.1022 0.0000 3 3 1 324.9897 2.1255 324.8501 0.0000 4 3 1 76.2588 0.7582 -73.4401 0.0000 5 3 1 161.9773 1.4255 -161.0898 0.0000 6 3 1 241.9311 2.4078 -237.5172 0.0000 7 3 1 77.1005 1.2948 76.8553 0.0000 8 3 1 39.6502 1.4638 37.4147 0.0000 9 3 1 32.5250 1.5074 -32.1770 0.0000 10 3 1 47.5789 1.8305 -47.4693 0.0000 11 3 1 12.0452 5.3417 -1.6131 0.0000 1 4 1 30.7803 0.5275 30.2004 0.0000 2 4 1 178.2940 1.3193 166.5073 0.0000 3 4 1 134.0974 0.8386 -129.9887 0.0000 4 4 1 160.4362 0.9790 157.3302 0.0000 5 4 1 149.3295 1.2066 147.7565 0.0000 6 4 1 217.0515 1.7661 215.4169 0.0000 7 4 1 108.3898 1.5184 -109.2315 0.0000 8 4 1 130.9801 2.2661 131.5370 0.0000 9 4 1 97.8720 1.6723 97.0973 0.0000 10 4 1 174.5724 2.2204 171.2043 0.0000 0 5 1 53.7545 0.9976 -50.1332 0.0000 1 5 1 299.6875 2.3353 303.9933 0.0000 2 5 1 272.4343 1.5509 272.9612 0.0000 3 5 1 256.6937 1.4074 -258.4427 0.0000 4 5 1 71.4154 0.7221 -71.5540 0.0000 5 5 1 137.2960 1.2232 136.8715 0.0000 6 5 1 124.9236 1.3650 125.2041 0.0000 7 5 1 53.7016 1.3286 -55.3913 0.0000 8 5 1 51.6480 1.4796 -51.2602 0.0000 9 5 1 0.0000 5.0466 0.0791 0.0000 10 5 1 48.4330 1.8675 46.6325 0.0000 1 6 1 55.7558 0.7376 -54.9127 0.0000 2 6 1 64.6441 0.7425 61.7478 0.0000 3 6 1 120.9352 0.9033 119.2409 0.0000 4 6 1 90.4436 0.8232 89.8702 0.0000 5 6 1 102.2723 1.1256 -101.0105 0.0000 6 6 1 99.8914 1.4119 100.7985 0.0000 7 6 1 92.2075 1.5350 93.2463 0.0000 8 6 1 87.5130 1.7167 88.5524 0.0000 9 6 1 75.6421 2.2078 -76.4488 0.0000 10 6 1 79.3348 2.0156 79.3680 0.0000 0 7 1 79.1314 1.2035 80.2983 0.0000 1 7 1 41.8264 0.7708 39.7443 0.0000 2 7 1 444.0777 2.5351 462.4780 0.0000 3 7 1 41.9893 0.6483 -43.8871 0.0000 4 7 1 67.7721 0.8549 65.4361 0.0000 5 7 1 77.3860 1.2261 78.4956 0.0000 6 7 1 243.5903 2.2457 247.7714 0.0000 7 7 1 99.2496 1.7335 -99.8027 0.0000 8 7 1 39.6997 1.7281 -38.2310 0.0000 9 7 1 104.4272 2.0478 104.1219 0.0000 10 7 1 39.2414 1.9996 38.2189 0.0000 1 8 1 8.9621 1.1439 9.8181 0.0000 2 8 1 66.3953 0.7927 -66.1039 0.0000 3 8 1 63.1611 0.7779 -64.4861 0.0000 4 8 1 69.2779 0.9282 -68.5525 0.0000 5 8 1 61.2686 1.2385 59.7701 0.0000 6 8 1 165.8998 1.7586 -166.2810 0.0000 7 8 1 38.4567 1.6900 -37.7545 0.0000 8 8 1 95.6012 1.8458 -96.1073 0.0000 9 8 1 32.7136 1.9559 33.0031 0.0000 10 8 1 138.4640 2.2597 -135.1614 0.0000 0 9 1 83.9249 1.3713 86.9745 0.0000 1 9 1 8.0605 0.9854 -5.9001 0.0000 2 9 1 68.5994 0.8921 -70.8755 0.0000 3 9 1 24.0559 0.8530 -24.3113 0.0000 4 9 1 81.4721 1.0508 81.5738 0.0000 5 9 1 41.4170 1.1828 -41.3767 0.0000 6 9 1 37.9917 1.4378 -37.7157 0.0000 7 9 1 70.5504 1.7261 71.3787 0.0000 8 9 1 39.4050 1.7715 40.1118 0.0000 9 9 1 67.4277 2.0021 -69.5283 0.0000 10 9 1 26.8533 3.7305 -26.7609 0.0000 1 10 1 23.4804 0.9013 -22.3851 0.0000 2 10 1 90.7227 0.9556 -91.3098 0.0000 3 10 1 89.2808 1.0503 88.5841 0.0000 4 10 1 121.7495 1.3480 -120.3918 0.0000 5 10 1 106.8837 1.4307 -106.8228 0.0000 6 10 1 132.2921 1.6716 -134.6897 0.0000 7 10 1 73.3734 1.7604 76.5105 0.0000 8 10 1 110.5131 1.9459 -109.8729 0.0000 9 10 1 65.8556 2.0195 -64.5286 0.0000 0 11 1 90.3667 1.7656 -89.5466 0.0000 1 11 1 267.9055 1.7341 -279.1943 0.0000 2 11 1 354.4126 2.3866 -370.5579 0.0000 3 11 1 243.5534 1.6605 248.8929 0.0000 4 11 1 30.0545 1.1345 -29.3300 0.0000 5 11 1 153.8627 2.0262 -156.1982 0.0000 6 11 1 201.6441 1.9785 -200.6375 0.0000 7 11 1 83.2662 1.7945 84.8548 0.0000 8 11 1 43.6560 1.8072 41.3755 0.0000 9 11 1 30.4188 1.9869 -28.9961 0.0000 1 12 1 38.7338 0.9980 39.5358 0.0000 2 12 1 36.2333 0.9867 37.0040 0.0000 3 12 1 89.3745 1.1615 -90.4502 0.0000 4 12 1 35.1036 1.1544 36.6451 0.0000 5 12 1 97.9533 1.5453 98.4155 0.0000 6 12 1 83.9167 1.5676 85.2416 0.0000 7 12 1 95.4018 1.8599 -96.7554 0.0000 8 12 1 44.8033 1.8504 45.8557 0.0000 9 12 1 85.5585 2.6000 86.8202 0.0000 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