#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:18:29 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1220 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000025.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000025 loop_ _publ_author_name 'Lufaso, Michael W.' _publ_section_title ; Crystal Structures, Modeling, and Dielectric Property Relationships of 2:1 Ordered Ba3MM‘2O9(M = Mg, Ni, Zn; M‘ = Nb, Ta) Perovskites ; _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 2148 _journal_page_last 2156 _journal_paper_doi 10.1021/cm049831k _journal_volume 16 _journal_year 2004 _chemical_formula_sum 'Ba3 Ni O9 Ta2' _chemical_formula_weight 976.62 _space_group_IT_number 164 _space_group_name_Hall '-P 3 2"' _space_group_name_H-M_alt 'P -3 m 1' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'P -3 m 1' _audit_creation_date 2004-01-30T18:36 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2004-01-30T18:36 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 1 _cell_length_a 5.75513(8) _cell_length_b 5.75513 _cell_length_c 7.07480(12) _cell_volume 202.934(4) _computing_structure_refinement GSAS _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.5402 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 No correction is applied. ; _pd_block_id 2004-01-30T18:36|BA3NITA2O9-TYPE2-BAC|Michael_Lufaso|NIST_BT-1 _pd_calc_method 'Rietveld Refinement' _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.05 _pd_meas_2theta_range_max 167.95 _pd_meas_2theta_range_min 3.0 _pd_meas_number_of_points 3300 _pd_phase_name Ba3NiTa2O9 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 167.9751 _pd_proc_2theta_range_min 3.0251 _pd_proc_info_datetime 2004-01-30T18:36:11 _pd_proc_info_excluded_regions ' ?' _pd_proc_ls_background_function ; GSAS Background function number 1 with 11 terms. Shifted Chebyshev function of 1st kind 1: 262.040 2: 51.7912 3: 101.436 4: 38.5355 5: 49.0181 6: 21.0321 7: 20.5393 8: 9.49379 9: 9.78734 10: 1.15073 11: 2.43933 ; _pd_proc_ls_peak_cutoff 0.00200 _pd_proc_ls_profile_function ; CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 255.989 #2(GV) = -289.469 #3(GW) = 165.627 #4(LX) = 1.840 #5(LY) = 2.396 #6(trns) = 0.000 #7(asym) = 7.6238 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0020 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; _pd_proc_ls_prof_R_factor 0.0422 _pd_proc_ls_prof_wR_expected 0.0516 _pd_proc_ls_prof_wR_factor 0.0535 _pd_proc_number_of_points 3300 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.04 _refine_ls_matrix_type full _refine_ls_number_parameters 31 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.04095 _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _reflns_d_resolution_high 0.776 _reflns_d_resolution_low 7.075 _reflns_limit_h_max 6 _reflns_limit_h_min 0 _reflns_limit_k_max 3 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min -9 _reflns_number_observed 206 _cod_data_source_file cm049831ksi20040131_041653.cif _cod_data_source_block BA3NITA2O9-TYPE2-BAC_publ _cod_original_cell_volume 202.93417 _cod_database_code 4000025 _gsas_exptl_extinct_corr_t_min 1.00000 _gsas_exptl_extinct_corr_t_max 1.00000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z 3 y-x,-x,+z 4 y-x,+y,+z 5 -y,-x,+z 6 +x,x-y,+z -1 -x,-y,-z -2 +y,y-x,-z -3 x-y,+x,-z -4 x-y,-y,-z -5 +y,+x,-z -6 -x,y-x,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity BA BA2 0.33333 0.66667 0.6635(7) 1.0 Uiso 0.0074(8) 2 BA BA1 0.0 0.0 0.0 1.0 Uiso 0.0056(14) 1 NI NI1 0.0 0.0 0.5 1.0 Uiso 0.0079(8) 1 TA TA1 0.33333 0.66667 0.1774(5) 1.0 Uiso 0.0014(6) 2 O O1 0.5 0.0 0.0 1.0 Uiso 0.0101(9) 3 O O2 0.16954(28) 0.3391(6) 0.3257(4) 1.0 Uiso 0.0072(5) 6 loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source BA 3.0 0.5070 International_Tables_Vol_C NI 1.0 1.0300 International_Tables_Vol_C TA 2.0 0.6910 International_Tables_Vol_C O 9.0 0.5803 International_Tables_Vol_C 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag BA2 BA2 BA2 90.58(17) -1_566 . -1_666 N BA2 BA2 BA2 90.58(17) -1_566 . -1_676 N BA2 BA2 BA1 89.96(4) -1_566 . 1_556 N BA2 BA2 BA1 89.96(4) -1_566 . 1_566 N BA2 BA2 BA1 179.2382(24) -1_566 . 1_666 N BA2 BA2 TA1 55.15(12) -1_566 . 1_555 N BA2 BA2 TA1 124.85(12) -1_566 . 1_556 N BA2 BA2 TA1 53.56(6) -1_566 . -1_566 N BA2 BA2 TA1 124.88(6) -1_566 . -1_666 N BA2 BA2 TA1 124.88(6) -1_566 . -1_676 N BA2 BA2 O1 134.71(9) -1_566 . 1_566 N BA2 BA2 O1 89.94(6) -1_566 . 2_556 N BA2 BA2 O1 134.71(9) -1_566 . 3_666 N BA2 BA2 O2 45.30(9) -1_566 . 1_555 N BA2 BA2 O2 89.48(18) -1_566 . 2_665 N BA2 BA2 O2 45.30(9) -1_566 . 3_565 N BA2 BA2 O2 45.63(5) -1_566 . -1_566 N BA2 BA2 O2 136.18(19) -1_566 . -1_666 N BA2 BA2 O2 91.34(8) -1_566 . -2_556 N BA2 BA2 O2 91.34(8) -1_566 . -2_566 N BA2 BA2 O2 45.63(5) -1_566 . -3_556 N BA2 BA2 O2 136.18(19) -1_566 . -3_666 N BA2 BA2 BA2 90.58(17) -1_666 . -1_676 N BA2 BA2 BA1 89.96(4) -1_666 . 1_556 N BA2 BA2 BA1 179.2364(24) -1_666 . 1_566 N BA2 BA2 BA1 89.96(4) -1_666 . 1_666 N BA2 BA2 TA1 55.15(12) -1_666 . 1_555 N BA2 BA2 TA1 124.85(12) -1_666 . 1_556 N BA2 BA2 TA1 124.88(6) -1_666 . -1_566 N BA2 BA2 TA1 53.56(6) -1_666 . -1_666 N BA2 BA2 TA1 124.88(6) -1_666 . -1_676 N BA2 BA2 O1 134.71(9) -1_666 . 1_566 N BA2 BA2 O1 134.71(9) -1_666 . 2_556 N BA2 BA2 O1 89.94(6) -1_666 . 3_666 N BA2 BA2 O2 45.30(9) -1_666 . 1_555 N BA2 BA2 O2 45.30(9) -1_666 . 2_665 N BA2 BA2 O2 89.48(18) -1_666 . 3_565 N BA2 BA2 O2 136.18(19) -1_666 . -1_566 N BA2 BA2 O2 45.63(5) -1_666 . -1_666 N BA2 BA2 O2 45.63(5) -1_666 . -2_556 N BA2 BA2 O2 136.18(19) -1_666 . -2_566 N BA2 BA2 O2 91.34(8) -1_666 . -3_556 N BA2 BA2 O2 91.34(8) -1_666 . -3_666 N BA2 BA2 BA1 179.2366(24) -1_676 . 1_556 N BA2 BA2 BA1 89.96(4) -1_676 . 1_566 N BA2 BA2 BA1 89.96(4) -1_676 . 1_666 N BA2 BA2 TA1 55.15(12) -1_676 . 1_555 N BA2 BA2 TA1 124.85(12) -1_676 . 1_556 N BA2 BA2 TA1 124.88(6) -1_676 . -1_566 N BA2 BA2 TA1 124.88(6) -1_676 . -1_666 N BA2 BA2 TA1 53.56(6) -1_676 . -1_676 N BA2 BA2 O1 89.94(6) -1_676 . 1_566 N BA2 BA2 O1 134.71(9) -1_676 . 2_556 N BA2 BA2 O1 134.71(9) -1_676 . 3_666 N BA2 BA2 O2 89.48(18) -1_676 . 1_555 N BA2 BA2 O2 45.30(9) -1_676 . 2_665 N BA2 BA2 O2 45.30(9) -1_676 . 3_565 N BA2 BA2 O2 91.34(8) -1_676 . -1_566 N BA2 BA2 O2 91.34(8) -1_676 . -1_666 N BA2 BA2 O2 136.18(19) -1_676 . -2_556 N BA2 BA2 O2 45.63(5) -1_676 . -2_566 N BA2 BA2 O2 136.18(19) -1_676 . -3_556 N BA2 BA2 O2 45.63(5) -1_676 . -3_666 N BA1 BA2 BA1 89.50(8) 1_556 . 1_566 N BA1 BA2 BA1 89.50(8) 1_556 . 1_666 N BA1 BA2 TA1 125.62(6) 1_556 . 1_555 N BA1 BA2 TA1 54.38(6) 1_556 . 1_556 N BA1 BA2 TA1 55.13(6) 1_556 . -1_566 N BA1 BA2 TA1 55.13(6) 1_556 . -1_666 N BA1 BA2 TA1 125.68(17) 1_556 . -1_676 N BA1 BA2 O1 89.30(12) 1_556 . 1_566 N BA1 BA2 O1 44.75(4) 1_556 . 2_556 N BA1 BA2 O1 44.75(4) 1_556 . 3_666 N BA1 BA2 O2 91.28(5) 1_556 . 1_555 N BA1 BA2 O2 135.25(4) 1_556 . 2_665 N BA1 BA2 O2 135.25(4) 1_556 . 3_565 N BA1 BA2 O2 88.65(8) 1_556 . -1_566 N BA1 BA2 O2 88.65(8) 1_556 . -1_666 N BA1 BA2 O2 44.34(8) 1_556 . -2_556 N BA1 BA2 O2 133.81(16) 1_556 . -2_566 N BA1 BA2 O2 44.34(8) 1_556 . -3_556 N BA1 BA2 O2 133.81(16) 1_556 . -3_666 N BA1 BA2 BA1 89.50(8) 1_566 . 1_666 N BA1 BA2 TA1 125.62(6) 1_566 . 1_555 N BA1 BA2 TA1 54.38(6) 1_566 . 1_556 N BA1 BA2 TA1 55.13(6) 1_566 . -1_566 N BA1 BA2 TA1 125.68(17) 1_566 . -1_666 N BA1 BA2 TA1 55.13(6) 1_566 . -1_676 N BA1 BA2 O1 44.75(4) 1_566 . 1_566 N BA1 BA2 O1 44.75(4) 1_566 . 2_556 N BA1 BA2 O1 89.30(12) 1_566 . 3_666 N BA1 BA2 O2 135.25(4) 1_566 . 1_555 N BA1 BA2 O2 135.25(4) 1_566 . 2_665 N BA1 BA2 O2 91.28(5) 1_566 . 3_565 N BA1 BA2 O2 44.34(8) 1_566 . -1_566 N BA1 BA2 O2 133.81(16) 1_566 . -1_666 N BA1 BA2 O2 133.81(16) 1_566 . -2_556 N BA1 BA2 O2 44.34(8) 1_566 . -2_566 N BA1 BA2 O2 88.65(8) 1_566 . -3_556 N BA1 BA2 O2 88.65(8) 1_566 . -3_666 N BA1 BA2 TA1 125.62(6) 1_666 . 1_555 N BA1 BA2 TA1 54.38(6) 1_666 . 1_556 N BA1 BA2 TA1 125.68(17) 1_666 . -1_566 N BA1 BA2 TA1 55.13(6) 1_666 . -1_666 N BA1 BA2 TA1 55.13(6) 1_666 . -1_676 N BA1 BA2 O1 44.75(4) 1_666 . 1_566 N BA1 BA2 O1 89.30(12) 1_666 . 2_556 N BA1 BA2 O1 44.75(4) 1_666 . 3_666 N BA1 BA2 O2 135.25(4) 1_666 . 1_555 N BA1 BA2 O2 91.28(5) 1_666 . 2_665 N BA1 BA2 O2 135.25(4) 1_666 . 3_565 N BA1 BA2 O2 133.81(16) 1_666 . -1_566 N BA1 BA2 O2 44.34(8) 1_666 . -1_666 N BA1 BA2 O2 88.65(8) 1_666 . -2_556 N BA1 BA2 O2 88.65(8) 1_666 . -2_566 N BA1 BA2 O2 133.81(16) 1_666 . -3_556 N BA1 BA2 O2 44.34(8) 1_666 . -3_666 N TA1 BA2 TA1 180.0 1_555 . 1_556 N TA1 BA2 TA1 108.71(11) 1_555 . -1_566 N TA1 BA2 TA1 108.71(11) 1_555 . -1_666 N TA1 BA2 TA1 108.71(11) 1_555 . -1_676 N TA1 BA2 O1 145.09(6) 1_555 . 1_566 N TA1 BA2 O1 145.09(6) 1_555 . 2_556 N TA1 BA2 O1 145.09(6) 1_555 . 3_666 N TA1 BA2 O2 34.33(8) 1_555 . 1_555 N TA1 BA2 O2 34.33(8) 1_555 . 2_665 N TA1 BA2 O2 34.33(8) 1_555 . 3_565 N TA1 BA2 O2 91.52(13) 1_555 . -1_566 N TA1 BA2 O2 91.52(13) 1_555 . -1_666 N TA1 BA2 O2 91.52(13) 1_555 . -2_556 N TA1 BA2 O2 91.52(13) 1_555 . -2_566 N TA1 BA2 O2 91.52(13) 1_555 . -3_556 N TA1 BA2 O2 91.52(13) 1_555 . -3_666 N TA1 BA2 TA1 71.29(11) 1_556 . -1_566 N TA1 BA2 TA1 71.29(11) 1_556 . -1_666 N TA1 BA2 TA1 71.29(11) 1_556 . -1_676 N TA1 BA2 O1 34.91(6) 1_556 . 1_566 N TA1 BA2 O1 34.91(6) 1_556 . 2_556 N TA1 BA2 O1 34.91(6) 1_556 . 3_666 N TA1 BA2 O2 145.67(8) 1_556 . 1_555 N TA1 BA2 O2 145.67(8) 1_556 . 2_665 N TA1 BA2 O2 145.67(8) 1_556 . 3_565 N TA1 BA2 O2 88.48(13) 1_556 . -1_566 N TA1 BA2 O2 88.48(13) 1_556 . -1_666 N TA1 BA2 O2 88.48(13) 1_556 . -2_556 N TA1 BA2 O2 88.48(13) 1_556 . -2_566 N TA1 BA2 O2 88.48(13) 1_556 . -3_556 N TA1 BA2 O2 88.48(13) 1_556 . -3_666 N TA1 BA2 TA1 110.22(11) -1_566 . -1_666 N TA1 BA2 TA1 110.22(11) -1_566 . -1_676 N TA1 BA2 O1 90.46(13) -1_566 . 1_566 N TA1 BA2 O1 36.38(7) -1_566 . 2_556 N TA1 BA2 O1 90.46(13) -1_566 . 3_666 N TA1 BA2 O2 89.87(8) -1_566 . 1_555 N TA1 BA2 O2 143.04(16) -1_566 . 2_665 N TA1 BA2 O2 89.87(8) -1_566 . 3_565 N TA1 BA2 O2 33.57(5) -1_566 . -1_566 N TA1 BA2 O2 143.78(13) -1_566 . -1_666 N TA1 BA2 O2 90.05(7) -1_566 . -2_556 N TA1 BA2 O2 90.05(7) -1_566 . -2_566 N TA1 BA2 O2 33.57(5) -1_566 . -3_556 N TA1 BA2 O2 143.78(13) -1_566 . -3_666 N TA1 BA2 TA1 110.22(11) -1_666 . -1_676 N TA1 BA2 O1 90.46(13) -1_666 . 1_566 N TA1 BA2 O1 90.46(13) -1_666 . 2_556 N TA1 BA2 O1 36.38(7) -1_666 . 3_666 N TA1 BA2 O2 89.87(8) -1_666 . 1_555 N TA1 BA2 O2 89.87(8) -1_666 . 2_665 N TA1 BA2 O2 143.04(16) -1_666 . 3_565 N TA1 BA2 O2 143.78(13) -1_666 . -1_566 N TA1 BA2 O2 33.57(5) -1_666 . -1_666 N TA1 BA2 O2 33.57(5) -1_666 . -2_556 N TA1 BA2 O2 143.78(13) -1_666 . -2_566 N TA1 BA2 O2 90.05(7) -1_666 . -3_556 N TA1 BA2 O2 90.05(7) -1_666 . -3_666 N TA1 BA2 O1 36.38(7) -1_676 . 1_566 N TA1 BA2 O1 90.46(13) -1_676 . 2_556 N TA1 BA2 O1 90.46(13) -1_676 . 3_666 N TA1 BA2 O2 143.04(16) -1_676 . 1_555 N TA1 BA2 O2 89.87(8) -1_676 . 2_665 N TA1 BA2 O2 89.87(8) -1_676 . 3_565 N TA1 BA2 O2 90.05(7) -1_676 . -1_566 N TA1 BA2 O2 90.05(7) -1_676 . -1_666 N TA1 BA2 O2 143.78(13) -1_676 . -2_556 N TA1 BA2 O2 33.57(5) -1_676 . -2_566 N TA1 BA2 O2 143.78(13) -1_676 . -3_556 N TA1 BA2 O2 33.57(5) -1_676 . -3_666 N O1 BA2 O1 59.43(10) 1_566 . 2_556 N O1 BA2 O1 59.43(10) 1_566 . 3_666 N O1 BA2 O2 179.4215(13) 1_566 . 1_555 N O1 BA2 O2 121.05(4) 1_566 . 2_665 N O1 BA2 O2 121.05(4) 1_566 . 3_565 N O1 BA2 O2 89.08(12) 1_566 . -1_566 N O1 BA2 O2 89.08(12) 1_566 . -1_666 N O1 BA2 O2 118.09(16) 1_566 . -2_556 N O1 BA2 O2 58.66(8) 1_566 . -2_566 N O1 BA2 O2 118.09(16) 1_566 . -3_556 N O1 BA2 O2 58.66(8) 1_566 . -3_666 N O1 BA2 O1 59.43(10) 2_556 . 3_666 N O1 BA2 O2 121.05(4) 2_556 . 1_555 N O1 BA2 O2 179.4195(13) 2_556 . 2_665 N O1 BA2 O2 121.05(4) 2_556 . 3_565 N O1 BA2 O2 58.66(8) 2_556 . -1_566 N O1 BA2 O2 118.09(16) 2_556 . -1_666 N O1 BA2 O2 89.08(12) 2_556 . -2_556 N O1 BA2 O2 89.08(12) 2_556 . -2_566 N O1 BA2 O2 58.66(8) 2_556 . -3_556 N O1 BA2 O2 118.09(16) 2_556 . -3_666 N O1 BA2 O2 121.05(4) 3_666 . 1_555 N O1 BA2 O2 121.05(4) 3_666 . 2_665 N O1 BA2 O2 179.4202(13) 3_666 . 3_565 N O1 BA2 O2 118.09(16) 3_666 . -1_566 N O1 BA2 O2 58.66(8) 3_666 . -1_666 N O1 BA2 O2 58.66(8) 3_666 . -2_556 N O1 BA2 O2 118.09(16) 3_666 . -2_566 N O1 BA2 O2 89.08(12) 3_666 . -3_556 N O1 BA2 O2 89.08(12) 3_666 . -3_666 N O2 BA2 O2 58.48(13) 1_555 . 2_665 N O2 BA2 O2 58.48(13) 1_555 . 3_565 N O2 BA2 O2 90.94(11) 1_555 . -1_566 N O2 BA2 O2 90.93(11) 1_555 . -1_666 N O2 BA2 O2 62.39(11) 1_555 . -2_556 N O2 BA2 O2 120.86(16) 1_555 . -2_566 N O2 BA2 O2 62.39(11) 1_555 . -3_556 N O2 BA2 O2 120.86(16) 1_555 . -3_666 N O2 BA2 O2 58.48(13) 2_665 . 3_565 N O2 BA2 O2 120.86(16) 2_665 . -1_566 N O2 BA2 O2 62.39(11) 2_665 . -1_666 N O2 BA2 O2 90.94(11) 2_665 . -2_556 N O2 BA2 O2 90.93(11) 2_665 . -2_566 N O2 BA2 O2 120.86(16) 2_665 . -3_556 N O2 BA2 O2 62.39(11) 2_665 . -3_666 N O2 BA2 O2 62.39(11) 3_565 . -1_566 N O2 BA2 O2 120.86(16) 3_565 . -1_666 N O2 BA2 O2 120.86(16) 3_565 . -2_556 N O2 BA2 O2 62.39(11) 3_565 . -2_566 N O2 BA2 O2 90.93(11) 3_565 . -3_556 N O2 BA2 O2 90.94(11) 3_565 . -3_666 N O2 BA2 O2 176.75(24) -1_566 . -1_666 N O2 BA2 O2 119.930(12) -1_566 . -2_556 N O2 BA2 O2 61.12(11) -1_566 . -2_566 N O2 BA2 O2 58.84(11) -1_566 . -3_556 N O2 BA2 O2 119.930(12) -1_566 . -3_666 N O2 BA2 O2 58.84(11) -1_666 . -2_556 N O2 BA2 O2 119.930(12) -1_666 . -2_566 N O2 BA2 O2 119.930(12) -1_666 . -3_556 N O2 BA2 O2 61.12(11) -1_666 . -3_666 N O2 BA2 O2 176.75(24) -2_556 . -2_566 N O2 BA2 O2 61.12(11) -2_556 . -3_556 N O2 BA2 O2 119.930(12) -2_556 . -3_666 N O2 BA2 O2 119.930(12) -2_566 . -3_556 N O2 BA2 O2 58.84(11) -2_566 . -3_666 N O2 BA2 O2 176.75(24) -3_556 . -3_666 N BA2 BA1 BA2 89.50(8) 1_444 . 1_544 N BA2 BA1 BA2 89.50(8) 1_444 . 1_554 N BA2 BA1 BA2 90.50(8) 1_444 . -1_556 N BA2 BA1 BA2 90.50(8) 1_444 . -1_566 N BA2 BA1 BA2 180.0 1_444 . -1_666 N BA2 BA1 TA1 56.31(7) 1_444 . 1_445 N BA2 BA1 TA1 125.877(26) 1_444 . 1_545 N BA2 BA1 TA1 125.877(26) 1_444 . 1_555 N BA2 BA1 TA1 54.123(26) 1_444 . -1_555 N BA2 BA1 TA1 54.123(26) 1_444 . -1_565 N BA2 BA1 TA1 123.69(7) 1_444 . -1_665 N BA2 BA1 O1 45.25(4) 1_444 . 1_455 N BA2 BA1 O1 134.75(4) 1_444 . 1_555 N BA2 BA1 O1 90.0 1_444 . 2_545 N BA2 BA1 O1 90.0 1_444 . 2_555 N BA2 BA1 O1 45.25(4) 1_444 . 3_555 N BA2 BA1 O1 134.75(4) 1_444 . 3_665 N BA2 BA1 O2 135.23(4) 1_444 . 1_555 N BA2 BA1 O2 89.36(8) 1_444 . 2_555 N BA2 BA1 O2 135.23(4) 1_444 . 3_555 N BA2 BA1 O2 44.77(4) 1_444 . -1_555 N BA2 BA1 O2 90.64(8) 1_444 . -2_555 N BA2 BA1 O2 44.77(4) 1_444 . -3_555 N BA2 BA1 BA2 89.50(8) 1_544 . 1_554 N BA2 BA1 BA2 90.50(8) 1_544 . -1_556 N BA2 BA1 BA2 179.972 1_544 . -1_566 N BA2 BA1 BA2 90.50(8) 1_544 . -1_666 N BA2 BA1 TA1 125.877(26) 1_544 . 1_445 N BA2 BA1 TA1 56.31(7) 1_544 . 1_545 N BA2 BA1 TA1 125.877(26) 1_544 . 1_555 N BA2 BA1 TA1 54.123(26) 1_544 . -1_555 N BA2 BA1 TA1 123.69(7) 1_544 . -1_565 N BA2 BA1 TA1 54.123(26) 1_544 . -1_665 N BA2 BA1 O1 134.75(4) 1_544 . 1_455 N BA2 BA1 O1 45.25(4) 1_544 . 1_555 N BA2 BA1 O1 45.25(4) 1_544 . 2_545 N BA2 BA1 O1 134.75(4) 1_544 . 2_555 N BA2 BA1 O1 90.0 1_544 . 3_555 N BA2 BA1 O1 90.0 1_544 . 3_665 N BA2 BA1 O2 135.23(4) 1_544 . 1_555 N BA2 BA1 O2 135.23(4) 1_544 . 2_555 N BA2 BA1 O2 89.36(8) 1_544 . 3_555 N BA2 BA1 O2 44.77(4) 1_544 . -1_555 N BA2 BA1 O2 44.77(4) 1_544 . -2_555 N BA2 BA1 O2 90.64(8) 1_544 . -3_555 N BA2 BA1 BA2 180.0 1_554 . -1_556 N BA2 BA1 BA2 90.50(8) 1_554 . -1_566 N BA2 BA1 BA2 90.50(8) 1_554 . -1_666 N BA2 BA1 TA1 125.877(26) 1_554 . 1_445 N BA2 BA1 TA1 125.877(26) 1_554 . 1_545 N BA2 BA1 TA1 56.31(7) 1_554 . 1_555 N BA2 BA1 TA1 123.69(7) 1_554 . -1_555 N BA2 BA1 TA1 54.123(26) 1_554 . -1_565 N BA2 BA1 TA1 54.123(26) 1_554 . -1_665 N BA2 BA1 O1 90.0 1_554 . 1_455 N BA2 BA1 O1 90.0 1_554 . 1_555 N BA2 BA1 O1 134.75(4) 1_554 . 2_545 N BA2 BA1 O1 45.25(4) 1_554 . 2_555 N BA2 BA1 O1 134.75(4) 1_554 . 3_555 N BA2 BA1 O1 45.25(4) 1_554 . 3_665 N BA2 BA1 O2 89.36(8) 1_554 . 1_555 N BA2 BA1 O2 135.23(4) 1_554 . 2_555 N BA2 BA1 O2 135.23(4) 1_554 . 3_555 N BA2 BA1 O2 90.64(8) 1_554 . -1_555 N BA2 BA1 O2 44.77(4) 1_554 . -2_555 N BA2 BA1 O2 44.77(4) 1_554 . -3_555 N BA2 BA1 BA2 89.50(8) -1_556 . -1_566 N BA2 BA1 BA2 89.50(8) -1_556 . -1_666 N BA2 BA1 TA1 54.123(26) -1_556 . 1_445 N BA2 BA1 TA1 54.123(26) -1_556 . 1_545 N BA2 BA1 TA1 123.69(7) -1_556 . 1_555 N BA2 BA1 TA1 56.31(7) -1_556 . -1_555 N BA2 BA1 TA1 125.877(26) -1_556 . -1_565 N BA2 BA1 TA1 125.877(26) -1_556 . -1_665 N BA2 BA1 O1 90.0 -1_556 . 1_455 N BA2 BA1 O1 90.0 -1_556 . 1_555 N BA2 BA1 O1 45.25(4) -1_556 . 2_545 N BA2 BA1 O1 134.75(4) -1_556 . 2_555 N BA2 BA1 O1 45.25(4) -1_556 . 3_555 N BA2 BA1 O1 134.75(4) -1_556 . 3_665 N BA2 BA1 O2 90.64(8) -1_556 . 1_555 N BA2 BA1 O2 44.77(4) -1_556 . 2_555 N BA2 BA1 O2 44.77(4) -1_556 . 3_555 N BA2 BA1 O2 89.36(8) -1_556 . -1_555 N BA2 BA1 O2 135.23(4) -1_556 . -2_555 N BA2 BA1 O2 135.23(4) -1_556 . -3_555 N BA2 BA1 BA2 89.50(8) -1_566 . -1_666 N BA2 BA1 TA1 54.123(26) -1_566 . 1_445 N BA2 BA1 TA1 123.69(7) -1_566 . 1_545 N BA2 BA1 TA1 54.123(26) -1_566 . 1_555 N BA2 BA1 TA1 125.877(26) -1_566 . -1_555 N BA2 BA1 TA1 56.31(7) -1_566 . -1_565 N BA2 BA1 TA1 125.877(26) -1_566 . -1_665 N BA2 BA1 O1 45.25(4) -1_566 . 1_455 N BA2 BA1 O1 134.75(4) -1_566 . 1_555 N BA2 BA1 O1 134.75(4) -1_566 . 2_545 N BA2 BA1 O1 45.25(4) -1_566 . 2_555 N BA2 BA1 O1 90.0 -1_566 . 3_555 N BA2 BA1 O1 90.0 -1_566 . 3_665 N BA2 BA1 O2 44.77(4) -1_566 . 1_555 N BA2 BA1 O2 44.77(4) -1_566 . 2_555 N BA2 BA1 O2 90.64(8) -1_566 . 3_555 N BA2 BA1 O2 135.23(4) -1_566 . -1_555 N BA2 BA1 O2 135.23(4) -1_566 . -2_555 N BA2 BA1 O2 89.36(8) -1_566 . -3_555 N BA2 BA1 TA1 123.69(7) -1_666 . 1_445 N BA2 BA1 TA1 54.123(26) -1_666 . 1_545 N BA2 BA1 TA1 54.123(26) -1_666 . 1_555 N BA2 BA1 TA1 125.877(26) -1_666 . -1_555 N BA2 BA1 TA1 125.877(26) -1_666 . -1_565 N BA2 BA1 TA1 56.31(7) -1_666 . -1_665 N BA2 BA1 O1 134.75(4) -1_666 . 1_455 N BA2 BA1 O1 45.25(4) -1_666 . 1_555 N BA2 BA1 O1 90.0 -1_666 . 2_545 N BA2 BA1 O1 90.0 -1_666 . 2_555 N BA2 BA1 O1 134.75(4) -1_666 . 3_555 N BA2 BA1 O1 45.25(4) -1_666 . 3_665 N BA2 BA1 O2 44.77(4) -1_666 . 1_555 N BA2 BA1 O2 90.64(8) -1_666 . 2_555 N BA2 BA1 O2 44.77(4) -1_666 . 3_555 N BA2 BA1 O2 135.23(4) -1_666 . -1_555 N BA2 BA1 O2 89.36(8) -1_666 . -2_555 N BA2 BA1 O2 135.23(4) -1_666 . -3_555 N TA1 BA1 TA1 108.22(6) 1_445 . 1_545 N TA1 BA1 TA1 108.22(6) 1_445 . 1_555 N TA1 BA1 TA1 71.78(6) 1_445 . -1_555 N TA1 BA1 TA1 71.78(6) 1_445 . -1_565 N TA1 BA1 TA1 180.0 1_445 . -1_665 N TA1 BA1 O1 35.890(28) 1_445 . 1_455 N TA1 BA1 O1 144.110(28) 1_445 . 1_555 N TA1 BA1 O1 89.9999 1_445 . 2_545 N TA1 BA1 O1 90.0 1_445 . 2_555 N TA1 BA1 O1 35.890(28) 1_445 . 3_555 N TA1 BA1 O1 144.110(28) 1_445 . 3_665 N TA1 BA1 O2 89.52(7) 1_445 . 1_555 N TA1 BA1 O2 33.04(6) 1_445 . 2_555 N TA1 BA1 O2 89.52(7) 1_445 . 3_555 N TA1 BA1 O2 90.48(7) 1_445 . -1_555 N TA1 BA1 O2 146.96(6) 1_445 . -2_555 N TA1 BA1 O2 90.48(7) 1_445 . -3_555 N TA1 BA1 TA1 108.22(6) 1_545 . 1_555 N TA1 BA1 TA1 71.78(6) 1_545 . -1_555 N TA1 BA1 TA1 179.972 1_545 . -1_565 N TA1 BA1 TA1 71.78(6) 1_545 . -1_665 N TA1 BA1 O1 144.110(28) 1_545 . 1_455 N TA1 BA1 O1 35.890(28) 1_545 . 1_555 N TA1 BA1 O1 35.890(28) 1_545 . 2_545 N TA1 BA1 O1 144.110(28) 1_545 . 2_555 N TA1 BA1 O1 89.9999 1_545 . 3_555 N TA1 BA1 O1 90.0 1_545 . 3_665 N TA1 BA1 O2 89.52(7) 1_545 . 1_555 N TA1 BA1 O2 89.52(7) 1_545 . 2_555 N TA1 BA1 O2 33.04(6) 1_545 . 3_555 N TA1 BA1 O2 90.48(7) 1_545 . -1_555 N TA1 BA1 O2 90.48(7) 1_545 . -2_555 N TA1 BA1 O2 146.96(6) 1_545 . -3_555 N TA1 BA1 TA1 180.0 1_555 . -1_555 N TA1 BA1 TA1 71.78(6) 1_555 . -1_565 N TA1 BA1 TA1 71.78(6) 1_555 . -1_665 N TA1 BA1 O1 90.0 1_555 . 1_455 N TA1 BA1 O1 90.0 1_555 . 1_555 N TA1 BA1 O1 144.110(28) 1_555 . 2_545 N TA1 BA1 O1 35.890(28) 1_555 . 2_555 N TA1 BA1 O1 144.110(28) 1_555 . 3_555 N TA1 BA1 O1 35.890(28) 1_555 . 3_665 N TA1 BA1 O2 33.04(6) 1_555 . 1_555 N TA1 BA1 O2 89.52(7) 1_555 . 2_555 N TA1 BA1 O2 89.52(7) 1_555 . 3_555 N TA1 BA1 O2 146.96(6) 1_555 . -1_555 N TA1 BA1 O2 90.48(7) 1_555 . -2_555 N TA1 BA1 O2 90.48(7) 1_555 . -3_555 N TA1 BA1 TA1 108.22(6) -1_555 . -1_565 N TA1 BA1 TA1 108.22(6) -1_555 . -1_665 N TA1 BA1 O1 90.0 -1_555 . 1_455 N TA1 BA1 O1 90.0 -1_555 . 1_555 N TA1 BA1 O1 35.890(28) -1_555 . 2_545 N TA1 BA1 O1 144.110(28) -1_555 . 2_555 N TA1 BA1 O1 35.890(28) -1_555 . 3_555 N TA1 BA1 O1 144.110(28) -1_555 . 3_665 N TA1 BA1 O2 146.96(6) -1_555 . 1_555 N TA1 BA1 O2 90.48(7) -1_555 . 2_555 N TA1 BA1 O2 90.48(7) -1_555 . 3_555 N TA1 BA1 O2 33.04(6) -1_555 . -1_555 N TA1 BA1 O2 89.52(7) -1_555 . -2_555 N TA1 BA1 O2 89.52(7) -1_555 . -3_555 N TA1 BA1 TA1 108.22(6) -1_565 . -1_665 N TA1 BA1 O1 35.890(28) -1_565 . 1_455 N TA1 BA1 O1 144.110(28) -1_565 . 1_555 N TA1 BA1 O1 144.110(28) -1_565 . 2_545 N TA1 BA1 O1 35.890(28) -1_565 . 2_555 N TA1 BA1 O1 90.0 -1_565 . 3_555 N TA1 BA1 O1 89.9999 -1_565 . 3_665 N TA1 BA1 O2 90.48(7) -1_565 . 1_555 N TA1 BA1 O2 90.48(7) -1_565 . 2_555 N TA1 BA1 O2 146.96(6) -1_565 . 3_555 N TA1 BA1 O2 89.52(7) -1_565 . -1_555 N TA1 BA1 O2 89.52(7) -1_565 . -2_555 N TA1 BA1 O2 33.04(6) -1_565 . -3_555 N TA1 BA1 O1 144.110(28) -1_665 . 1_455 N TA1 BA1 O1 35.890(28) -1_665 . 1_555 N TA1 BA1 O1 90.0 -1_665 . 2_545 N TA1 BA1 O1 89.9999 -1_665 . 2_555 N TA1 BA1 O1 144.110(28) -1_665 . 3_555 N TA1 BA1 O1 35.890(28) -1_665 . 3_665 N TA1 BA1 O2 90.48(7) -1_665 . 1_555 N TA1 BA1 O2 146.96(6) -1_665 . 2_555 N TA1 BA1 O2 90.48(7) -1_665 . 3_555 N TA1 BA1 O2 89.52(7) -1_665 . -1_555 N TA1 BA1 O2 33.04(6) -1_665 . -2_555 N TA1 BA1 O2 89.52(7) -1_665 . -3_555 N O1 BA1 O1 180.0 1_455 . 1_555 N O1 BA1 O1 120.0 1_455 . 2_545 N O1 BA1 O1 60.0 1_455 . 2_555 N O1 BA1 O1 60.0 1_455 . 3_555 N O1 BA1 O1 120.0 1_455 . 3_665 N O1 BA1 O2 90.0001 1_455 . 1_555 N O1 BA1 O2 59.19(4) 1_455 . 2_555 N O1 BA1 O2 120.81(4) 1_455 . 3_555 N O1 BA1 O2 89.9999 1_455 . -1_555 N O1 BA1 O2 120.81(4) 1_455 . -2_555 N O1 BA1 O2 59.19(4) 1_455 . -3_555 N O1 BA1 O1 60.0 1_555 . 2_545 N O1 BA1 O1 120.0 1_555 . 2_555 N O1 BA1 O1 120.0 1_555 . 3_555 N O1 BA1 O1 60.0 1_555 . 3_665 N O1 BA1 O2 89.9999 1_555 . 1_555 N O1 BA1 O2 120.81(4) 1_555 . 2_555 N O1 BA1 O2 59.19(4) 1_555 . 3_555 N O1 BA1 O2 90.0001 1_555 . -1_555 N O1 BA1 O2 59.19(4) 1_555 . -2_555 N O1 BA1 O2 120.81(4) 1_555 . -3_555 N O1 BA1 O1 180.0 2_545 . 2_555 N O1 BA1 O1 60.0 2_545 . 3_555 N O1 BA1 O1 120.0 2_545 . 3_665 N O1 BA1 O2 120.81(4) 2_545 . 1_555 N O1 BA1 O2 90.0001 2_545 . 2_555 N O1 BA1 O2 59.19(4) 2_545 . 3_555 N O1 BA1 O2 59.19(4) 2_545 . -1_555 N O1 BA1 O2 89.9999 2_545 . -2_555 N O1 BA1 O2 120.81(4) 2_545 . -3_555 N O1 BA1 O1 120.0 2_555 . 3_555 N O1 BA1 O1 60.0 2_555 . 3_665 N O1 BA1 O2 59.19(4) 2_555 . 1_555 N O1 BA1 O2 89.9999 2_555 . 2_555 N O1 BA1 O2 120.81(4) 2_555 . 3_555 N O1 BA1 O2 120.81(4) 2_555 . -1_555 N O1 BA1 O2 90.0001 2_555 . -2_555 N O1 BA1 O2 59.19(4) 2_555 . -3_555 N O1 BA1 O1 180.0 3_555 . 3_665 N O1 BA1 O2 120.81(4) 3_555 . 1_555 N O1 BA1 O2 59.19(4) 3_555 . 2_555 N O1 BA1 O2 89.9999 3_555 . 3_555 N O1 BA1 O2 59.19(4) 3_555 . -1_555 N O1 BA1 O2 120.81(4) 3_555 . -2_555 N O1 BA1 O2 90.0001 3_555 . -3_555 N O1 BA1 O2 59.19(4) 3_665 . 1_555 N O1 BA1 O2 120.81(4) 3_665 . 2_555 N O1 BA1 O2 90.0001 3_665 . 3_555 N O1 BA1 O2 120.81(4) 3_665 . -1_555 N O1 BA1 O2 59.19(4) 3_665 . -2_555 N O1 BA1 O2 89.9999 3_665 . -3_555 N O2 BA1 O2 61.62(9) 1_555 . 2_555 N O2 BA1 O2 61.62(9) 1_555 . 3_555 N O2 BA1 O2 179.972 1_555 . -1_555 N O2 BA1 O2 118.38(9) 1_555 . -2_555 N O2 BA1 O2 118.38(9) 1_555 . -3_555 N O2 BA1 O2 61.62(9) 2_555 . 3_555 N O2 BA1 O2 118.38(9) 2_555 . -1_555 N O2 BA1 O2 180.0 2_555 . -2_555 N O2 BA1 O2 118.38(9) 2_555 . -3_555 N O2 BA1 O2 118.38(9) 3_555 . -1_555 N O2 BA1 O2 118.38(9) 3_555 . -2_555 N O2 BA1 O2 180.0 3_555 . -3_555 N O2 BA1 O2 61.62(9) -1_555 . -2_555 N O2 BA1 O2 61.62(9) -1_555 . -3_555 N O2 BA1 O2 61.62(9) -2_555 . -3_555 N O2 NI1 O2 88.78(10) 1_555 . 2_555 N O2 NI1 O2 88.78(10) 1_555 . 3_555 N O2 NI1 O2 180.0 1_555 . -1_556 N O2 NI1 O2 91.22(10) 1_555 . -2_556 N O2 NI1 O2 91.22(10) 1_555 . -3_556 N O2 NI1 O2 88.78(10) 2_555 . 3_555 N O2 NI1 O2 91.22(10) 2_555 . -1_556 N O2 NI1 O2 180.0 2_555 . -2_556 N O2 NI1 O2 91.22(10) 2_555 . -3_556 N O2 NI1 O2 91.22(10) 3_555 . -1_556 N O2 NI1 O2 91.22(10) 3_555 . -2_556 N O2 NI1 O2 180.0 3_555 . -3_556 N O2 NI1 O2 88.78(10) -1_556 . -2_556 N O2 NI1 O2 88.78(10) -1_556 . -3_556 N O2 NI1 O2 88.78(10) -2_556 . -3_556 N BA2 TA1 BA2 180.0 1_554 . 1_555 N BA2 TA1 BA2 108.71(11) 1_554 . -1_566 N BA2 TA1 BA2 108.71(11) 1_554 . -1_666 N BA2 TA1 BA2 108.71(11) 1_554 . -1_676 N BA2 TA1 BA1 69.30(5) 1_554 . 1_555 N BA2 TA1 BA1 69.30(5) 1_554 . 1_565 N BA2 TA1 BA1 69.30(5) 1_554 . 1_665 N BA2 TA1 O1 52.93(8) 1_554 . 1_565 N BA2 TA1 O1 52.93(8) 1_554 . 2_555 N BA2 TA1 O1 52.93(8) 1_554 . 3_665 N BA2 TA1 O2 122.71(9) 1_554 . 1_555 N BA2 TA1 O2 122.71(9) 1_554 . 2_665 N BA2 TA1 O2 122.71(9) 1_554 . 3_565 N BA2 TA1 BA2 71.29(11) 1_555 . -1_566 N BA2 TA1 BA2 71.29(11) 1_555 . -1_666 N BA2 TA1 BA2 71.29(11) 1_555 . -1_676 N BA2 TA1 BA1 110.70(5) 1_555 . 1_555 N BA2 TA1 BA1 110.70(5) 1_555 . 1_565 N BA2 TA1 BA1 110.70(5) 1_555 . 1_665 N BA2 TA1 O1 127.07(8) 1_555 . 1_565 N BA2 TA1 O1 127.07(8) 1_555 . 2_555 N BA2 TA1 O1 127.07(8) 1_555 . 3_665 N BA2 TA1 O2 57.29(9) 1_555 . 1_555 N BA2 TA1 O2 57.29(9) 1_555 . 2_665 N BA2 TA1 O2 57.29(9) 1_555 . 3_565 N BA2 TA1 BA2 110.22(11) -1_566 . -1_666 N BA2 TA1 BA2 110.22(11) -1_566 . -1_676 N BA2 TA1 BA1 70.75(4) -1_566 . 1_555 N BA2 TA1 BA1 70.75(4) -1_566 . 1_565 N BA2 TA1 BA1 178.01(15) -1_566 . 1_665 N BA2 TA1 O1 124.83(6) -1_566 . 1_565 N BA2 TA1 O1 55.78(8) -1_566 . 2_555 N BA2 TA1 O1 124.83(6) -1_566 . 3_665 N BA2 TA1 O2 55.12(5) -1_566 . 1_555 N BA2 TA1 O2 128.58(17) -1_566 . 2_665 N BA2 TA1 O2 55.12(5) -1_566 . 3_565 N BA2 TA1 BA2 110.22(11) -1_666 . -1_676 N BA2 TA1 BA1 70.75(4) -1_666 . 1_555 N BA2 TA1 BA1 178.01(15) -1_666 . 1_565 N BA2 TA1 BA1 70.75(4) -1_666 . 1_665 N BA2 TA1 O1 124.83(6) -1_666 . 1_565 N BA2 TA1 O1 124.83(6) -1_666 . 2_555 N BA2 TA1 O1 55.78(8) -1_666 . 3_665 N BA2 TA1 O2 55.12(5) -1_666 . 1_555 N BA2 TA1 O2 55.12(5) -1_666 . 2_665 N BA2 TA1 O2 128.58(17) -1_666 . 3_565 N BA2 TA1 BA1 178.01(15) -1_676 . 1_555 N BA2 TA1 BA1 70.75(4) -1_676 . 1_565 N BA2 TA1 BA1 70.75(4) -1_676 . 1_665 N BA2 TA1 O1 55.78(8) -1_676 . 1_565 N BA2 TA1 O1 124.83(6) -1_676 . 2_555 N BA2 TA1 O1 124.83(6) -1_676 . 3_665 N BA2 TA1 O2 128.58(17) -1_676 . 1_555 N BA2 TA1 O2 55.12(5) -1_676 . 2_665 N BA2 TA1 O2 55.12(5) -1_676 . 3_565 N BA1 TA1 BA1 108.22(6) 1_555 . 1_565 N BA1 TA1 BA1 108.22(6) 1_555 . 1_665 N BA1 TA1 O1 122.23(13) 1_555 . 1_565 N BA1 TA1 O1 54.110(28) 1_555 . 2_555 N BA1 TA1 O1 54.110(28) 1_555 . 3_665 N BA1 TA1 O2 53.41(7) 1_555 . 1_555 N BA1 TA1 O2 125.771(21) 1_555 . 2_665 N BA1 TA1 O2 125.770(21) 1_555 . 3_565 N BA1 TA1 BA1 108.22(6) 1_565 . 1_665 N BA1 TA1 O1 54.110(28) 1_565 . 1_565 N BA1 TA1 O1 54.110(28) 1_565 . 2_555 N BA1 TA1 O1 122.23(13) 1_565 . 3_665 N BA1 TA1 O2 125.770(21) 1_565 . 1_555 N BA1 TA1 O2 125.770(21) 1_565 . 2_665 N BA1 TA1 O2 53.41(7) 1_565 . 3_565 N BA1 TA1 O1 54.110(28) 1_665 . 1_565 N BA1 TA1 O1 122.23(13) 1_665 . 2_555 N BA1 TA1 O1 54.110(28) 1_665 . 3_665 N BA1 TA1 O2 125.770(21) 1_665 . 1_555 N BA1 TA1 O2 53.41(7) 1_665 . 2_665 N BA1 TA1 O2 125.770(21) 1_665 . 3_565 N O1 TA1 O1 87.41(11) 1_565 . 2_555 N O1 TA1 O1 87.41(11) 1_565 . 3_665 N O1 TA1 O2 175.64(15) 1_565 . 1_555 N O1 TA1 O2 89.43(5) 1_565 . 2_665 N O1 TA1 O2 89.43(5) 1_565 . 3_565 N O1 TA1 O1 87.41(11) 2_555 . 3_665 N O1 TA1 O2 89.43(5) 2_555 . 1_555 N O1 TA1 O2 175.64(15) 2_555 . 2_665 N O1 TA1 O2 89.43(5) 2_555 . 3_565 N O1 TA1 O2 89.43(5) 3_665 . 1_555 N O1 TA1 O2 89.43(5) 3_665 . 2_665 N O1 TA1 O2 175.64(15) 3_665 . 3_565 N O2 TA1 O2 93.55(13) 1_555 . 2_665 N O2 TA1 O2 93.55(13) 1_555 . 3_565 N O2 TA1 O2 93.55(13) 2_665 . 3_565 N BA2 O1 BA2 180.0 1_544 . -1_666 N BA2 O1 BA1 89.9999 1_544 . 1_555 N BA2 O1 BA1 90.0001 1_544 . 1_655 N BA2 O1 TA1 92.16(8) 1_544 . 1_545 N BA2 O1 TA1 87.84(8) 1_544 . -1_665 N BA2 O1 BA1 90.0001 -1_666 . 1_555 N BA2 O1 BA1 89.9999 -1_666 . 1_655 N BA2 O1 TA1 87.84(8) -1_666 . 1_545 N BA2 O1 TA1 92.16(8) -1_666 . -1_665 N BA1 O1 BA1 180.0 1_555 . 1_655 N BA1 O1 TA1 90.0 1_555 . 1_545 N BA1 O1 TA1 90.0 1_555 . -1_665 N BA1 O1 TA1 90.0 1_655 . 1_545 N BA1 O1 TA1 90.0 1_655 . -1_665 N TA1 O1 TA1 179.972 1_545 . -1_665 N BA2 O2 BA2 89.06(11) 1_555 . -1_566 N BA2 O2 BA2 89.07(11) 1_555 . -1_666 N BA2 O2 BA1 178.07(12) 1_555 . 1_555 N BA2 O2 NI1 88.21(9) 1_555 . 1_555 N BA2 O2 TA1 88.38(14) 1_555 . 1_555 N BA2 O2 BA2 176.75(24) -1_566 . -1_666 N BA2 O2 BA1 90.89(11) -1_566 . 1_555 N BA2 O2 NI1 88.64(8) -1_566 . 1_555 N BA2 O2 TA1 91.30(8) -1_566 . 1_555 N BA2 O2 BA1 90.89(11) -1_666 . 1_555 N BA2 O2 NI1 88.64(8) -1_666 . 1_555 N BA2 O2 TA1 91.30(8) -1_666 . 1_555 N BA1 O2 NI1 89.86(9) 1_555 . 1_555 N BA1 O2 TA1 93.55(9) 1_555 . 1_555 N NI1 O2 TA1 176.59(14) 1_555 . 1_555 N loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag BA2 BA2 4.049(6) . -1_566 N BA2 BA2 4.049(6) . -1_666 N BA2 BA2 4.049(6) . -1_676 N BA2 BA1 4.0874(30) . 1_556 N BA2 BA1 4.0874(30) . 1_566 N BA2 BA1 4.0874(30) . 1_666 N BA2 NI1 3.5184(17) . 1_555 N BA2 NI1 3.5184(17) . 1_565 N BA2 NI1 3.5184(17) . 1_665 N BA2 TA1 3.439(5) . 1_555 N BA2 TA1 3.636(5) . 1_556 N BA2 TA1 3.5080(23) . -1_566 N BA2 TA1 3.5080(23) . -1_666 N BA2 TA1 3.5080(23) . -1_676 N BA2 O1 2.903(4) . 1_566 N BA2 O1 2.903(4) . 2_556 N BA2 O1 2.903(4) . 3_666 N BA2 O2 2.895(4) . 1_555 N BA2 O2 2.895(4) . 2_665 N BA2 O2 2.895(4) . 3_565 N BA2 O2 2.87873(17) . -1_566 N BA2 O2 2.87872(17) . -1_666 N BA2 O2 2.87873(17) . -2_556 N BA2 O2 2.87871(17) . -2_566 N BA2 O2 2.87872(17) . -3_556 N BA2 O2 2.87873(17) . -3_666 N BA1 BA2 4.0874(30) . 1_444 N BA1 BA2 4.0874(30) . 1_544 N BA1 BA2 4.0874(30) . 1_554 N BA1 BA2 4.0874(30) . -1_556 N BA1 BA2 4.0874(30) . -1_566 N BA1 BA2 4.0874(30) . -1_666 N BA1 NI1 3.53740(6) . 1_554 N BA1 NI1 3.53740(6) . 1_555 N BA1 TA1 3.5519(13) . 1_445 N BA1 TA1 3.5519(13) . 1_545 N BA1 TA1 3.5519(13) . 1_555 N BA1 TA1 3.5519(13) . -1_555 N BA1 TA1 3.5519(13) . -1_565 N BA1 TA1 3.5519(13) . -1_665 N BA1 O1 2.87757(4) . 1_455 N BA1 O1 2.87757(4) . 1_555 N BA1 O1 2.87757(4) . 2_545 N BA1 O1 2.87757(4) . 2_555 N BA1 O1 2.87757(4) . 3_555 N BA1 O1 2.87757(4) . 3_665 N BA1 O2 2.8573(27) . 1_555 N BA1 O2 2.8573(27) . 2_555 N BA1 O2 2.8573(27) . 3_555 N BA1 O2 2.8573(27) . -1_555 N BA1 O2 2.8573(27) . -2_555 N BA1 O2 2.8573(27) . -3_555 N NI1 BA2 3.5184(17) . 1_445 N NI1 BA2 3.5184(17) . 1_545 N NI1 BA2 3.5184(17) . 1_555 N NI1 BA2 3.5184(17) . -1_556 N NI1 BA2 3.5184(17) . -1_566 N NI1 BA2 3.5184(17) . -1_666 N NI1 BA1 3.53740(6) . 1_555 N NI1 BA1 3.53740(6) . 1_556 N NI1 O2 2.0922(27) . 1_555 N NI1 O2 2.0922(27) . 2_555 N NI1 O2 2.0922(27) . 3_555 N NI1 O2 2.0922(27) . -1_556 N NI1 O2 2.0922(27) . -2_556 N NI1 O2 2.0922(27) . -3_556 N TA1 BA2 3.636(5) . 1_554 N TA1 BA2 3.439(5) . 1_555 N TA1 BA2 3.5080(23) . -1_566 N TA1 BA2 3.5080(23) . -1_666 N TA1 BA2 3.5080(23) . -1_676 N TA1 BA1 3.5519(13) . 1_555 N TA1 BA1 3.5519(13) . 1_565 N TA1 BA1 3.5519(13) . 1_665 N TA1 O1 2.0823(21) . 1_565 N TA1 O1 2.0823(21) . 2_555 N TA1 O1 2.0823(21) . 3_665 N TA1 O2 1.9405(26) . 1_555 N TA1 O2 1.9405(26) . 2_665 N TA1 O2 1.9405(26) . 3_565 N O1 BA2 2.903(4) . 1_544 N O1 BA2 2.903(4) . -1_666 N O1 BA1 2.87757(4) . 1_555 N O1 BA1 2.87757(4) . 1_655 N O1 TA1 2.0823(21) . 1_545 N O1 TA1 2.0823(21) . -1_665 N O2 BA2 2.895(4) . 1_555 N O2 BA2 2.87873(17) . -1_566 N O2 BA2 2.87872(17) . -1_666 N O2 BA1 2.8573(27) . 1_555 N O2 NI1 2.0922(27) . 1_555 N O2 TA1 1.9405(26) . 1_555 N loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 678(54) 0.0 555. . 655(54) 0.0 553. . 732(57) 0.0 550. . 659(54) 0.0 547. . 573(50) 0.0 544. . 614(52) 0.0 542. . 623(52) 0.0 539. . 596(51) 0.0 536. . 605(51) 0.0 534. . 555(49) 0.0 531. . 646(53) 0.0 528. . 532(48) 0.0 526. . 614(52) 0.0 523. . 405(42) 0.0 521. . 496(46) 0.0 518. . 473(45) 0.0 516. . 551(49) 0.0 513. . 573(50) 0.0 511. . 487(46) 0.0 508. . 428(43) 0.0 506. . 528(48) 0.0 504. . 437(43) 0.0 501. . 510(47) 0.0 499. . 451(44) 0.0 497. . 410(42) 0.0 494. . 428(43) 0.0 492. . 442(44) 0.0 490. . 369(40) 0.0 487. . 433(43) 0.0 485. . 423(43) 0.0 483. . 541(48) 0.0 481. . 546(49) 0.0 479. . 419(42) 0.0 476. . 428(43) 0.0 474. . 423(43) 0.0 472. . 392(41) 0.0 470. . 419(42) 0.0 468. . 442(44) 0.0 466. . 469(45) 0.0 464. . 392(41) 0.0 462. . 360(39) 0.0 460. . 464(45) 0.0 458. . 428(43) 0.0 456. . 469(45) 0.0 454. . 369(40) 0.0 452. . 378(40) 0.0 450. . 378(40) 0.0 448. . 414(42) 0.0 446. . 414(42) 0.0 444. . 410(42) 0.0 442. . 419(42) 0.0 440. . 378(40) 0.0 438. . 433(43) 0.0 437. . 478(45) 0.0 435. . 528(48) 0.0 433. . 351(39) 0.0 431. . 383(40) 0.0 429. . 337(38) 0.0 428. . 337(38) 0.0 426. . 396(41) 0.0 424. . 392(41) 0.0 423. . 442(44) 0.0 421. . 410(42) 0.0 419. . 351(39) 0.0 417. . 433(43) 0.0 416. . 355(39) 0.0 414. . 369(40) 0.0 413. . 383(40) 0.0 411. . 392(41) 0.0 409. . 414(42) 0.0 408. . 437(43) 0.0 406. . 374(40) 0.0 405. . 419(42) 0.0 403. . 364(39) 0.0 401. . 414(42) 0.0 400. . 310(36) 0.0 398. . 387(41) 0.0 397. . 305(36) 0.0 395. . 265(33) 0.0 394.0 . 319(37) 0.0 393. . 324(37) 0.0 391. . 378(40) 0.0 390. . 392(41) 0.0 388. . 351(39) 0.0 387. . 337(38) 0.0 385. . 374(40) 0.0 384. . 364(39) 0.0 383. . 378(40) 0.0 381. . 342(38) 0.0 380. . 396(41) 0.0 379. . 305(36) 0.0 377. . 396(41) 0.0 376. . 328(37) 0.0 375. . 283(34) 0.0 373.4 . 433(43) 0.0 372. . 333(37) 0.0 371. . 355(39) 0.0 370. . 328(37) 0.0 368. . 265(33) 0.0 367.1 . 301(35) 0.0 365.9 . 290(24) 0.0 364.7 . 299(24) 0.0 363.5 . 358(27) 0.0 362.3 . 338(26) 0.0 361.1 . 340(26) 0.0 360.0 . 324(25) 0.0 358.8 . 312(25) 0.0 357.6 . 322(25) 0.0 356.5 . 305(24) 0.0 355.4 . 329(25) 0.0 354.2 . 337(26) 0.0 353.1 . 328(25) 0.0 352.0 . 342(26) 0.0 350.9 . 339(26) 0.0 349.9 . 350(26) 0.0 348.8 . 340(26) 0.0 347.7 . 327(25) 0.0 346.7 . 327(25) 0.0 345.6 . 299(24) 0.0 344.6 . 335(26) 0.0 343.6 . 303(24) 0.0 342.6 . 277(23) 0.0 341.6 . 283(23) 0.0 340.6 . 326(25) 0.0 339.6 . 327(25) 0.0 338.6 . 357(27) 0.0 337.6 . 316(25) 0.0 336.7 . 336(26) 0.0 335.7 . 319(25) 0.0 334.8 . 287(24) 0.0 333.8 . 330(25) 0.0 332.9 . 284(23) 0.0 332.0 . 264(22) 0.0 331.1 . 335(26) 0.0 330.2 . 298(24) 0.0 329.3 . 286(23) 0.0 328.4 . 362(27) 0.0 327.5 . 317(25) 0.0 326.7 . 325(25) 0.0 325.8 . 344(26) 0.0 324.9 . 276(23) 0.0 324.1 . 322(25) 0.001600 323.3 323.3 284(23) 0.001890 322.4 322.4 336(26) 0.001479 321.6 321.6 331(25) 0.001600 320.8 320.8 318(25) 0.001600 320.0 320.0 335(26) 0.001479 319.2 319.2 282(23) 0.001890 318.4 318.4 346(26) 0.001479 317.6 317.6 340(26) 0.001479 316.8 316.8 294(24) 0.001736 316.1 316.0 332(26) 0.001479 315.3 315.3 310(25) 0.001600 314.5 314.5 303(24) 0.001736 313.8 313.8 312(25) 0.001600 313.0 313.0 284(23) 0.001890 312.3 312.3 343(26) 0.001479 311.6 311.6 316(25) 0.001600 310.8 310.8 294(24) 0.001736 310.1 310.1 301(24) 0.001736 309.4 309.4 312(25) 0.001600 308.7 308.7 336(26) 0.001479 308.0 308.0 310(25) 0.001600 307.3 307.3 283(23) 0.001890 306.6 306.6 271(23) 0.001890 306.0 306.0 277(23) 0.001890 305.3 305.3 295(24) 0.001736 304.6 304.7 324(25) 0.001600 304.0 304.0 271(23) 0.001890 303.3 303.4 303(24) 0.001736 302.7 302.7 302(24) 0.001736 302.0 302.1 290(24) 0.001736 301.4 301.5 298(24) 0.001736 300.8 300.8 298(24) 0.001736 300.1 300.2 275(23) 0.001890 299.5 299.6 309(24) 0.001736 298.9 299.1 294(24) 0.001736 298.3 298.5 323(25) 0.001600 297.7 298.1 304(24) 0.001736 297.1 297.8 275(23) 0.001890 296.5 297.9 297(24) 0.001736 296.0 298.4 321(25) 0.001600 295.4 299.6 301(24) 0.001736 294.8 301.5 312(25) 0.001600 294.2 304.2 290(24) 0.001736 293.7 307.4 275(23) 0.001890 293.1 310.7 292(24) 0.001736 292.6 313.5 321(25) 0.001600 292.0 315.1 311(25) 0.001600 291.5 314.8 289(24) 0.001736 290.9 312.4 280(23) 0.001890 290.4 308.0 349(26) 0.001479 289.9 302.6 314(25) 0.001600 289.4 297.4 322(25) 0.001600 288.9 293.3 295(24) 0.001736 288.3 290.5 286(23) 0.001890 287.8 288.8 255(22) 0.002066 287.3 287.8 301(24) 0.001736 286.8 287.1 316(25) 0.001600 286.3 286.5 307(24) 0.001736 285.9 286.0 294(24) 0.001736 285.4 285.5 283(24) 0.001736 284.9 285.0 292(24) 0.001736 284.4 284.5 314(25) 0.001600 284.0 284.0 309(25) 0.001600 283.5 283.5 287(24) 0.001736 283.0 283.1 302(25) 0.001600 282.6 282.6 286(24) 0.001736 282.1 282.2 292(24) 0.001736 281.7 281.7 290(24) 0.001736 281.2 281.3 293(24) 0.001736 280.8 280.8 300(25) 0.001600 280.4 280.4 263(23) 0.001890 279.9 279.9 289(24) 0.001736 279.5 279.5 284(24) 0.001736 279.1 279.1 266(23) 0.001890 278.7 278.7 275(23) 0.001890 278.2 278.2 301(25) 0.001600 277.8 277.8 276(23) 0.001890 277.4 277.4 269(23) 0.001890 277.0 277.0 275(23) 0.001890 276.6 276.6 260(23) 0.001890 276.2 276.2 281(24) 0.001736 275.8 275.8 300(25) 0.001600 275.4 275.4 327(26) 0.001479 275.1 275.1 280(24) 0.001736 274.7 274.7 306(25) 0.001600 274.3 274.3 283(24) 0.001736 273.9 273.9 267(23) 0.001890 273.5 273.5 264(23) 0.001890 273.2 273.2 265(23) 0.001890 272.8 272.8 291(24) 0.001736 272.5 272.5 275(23) 0.001890 272.1 272.1 276(23) 0.001890 271.7 271.7 282(24) 0.001736 271.4 271.4 292(24) 0.001736 271.0 271.0 260(23) 0.001890 270.7 270.7 248(22) 0.002066 270.4 270.4 249(22) 0.002066 270.0 270.0 254(22) 0.002066 269.7 269.7 268(23) 0.001890 269.4 269.4 275(23) 0.001890 269.0 269.0 268(23) 0.001890 268.7 268.7 300(25) 0.001600 268.4 268.4 317(25) 0.001600 268.1 268.1 308(25) 0.001600 267.7 267.7 284(24) 0.001736 267.4 267.4 267(23) 0.001890 267.1 267.1 264(23) 0.001890 266.8 266.8 288(24) 0.001736 266.5 266.5 251(22) 0.002066 266.2 266.2 269(23) 0.001890 265.9 265.9 249(22) 0.002066 265.6 265.6 246(22) 0.002066 265.3 265.3 271(23) 0.001890 265.0 265.0 256(22) 0.002066 264.7 264.7 272(23) 0.001890 264.5 264.5 250(22) 0.002066 264.2 264.2 252(22) 0.002066 263.9 263.9 259(23) 0.001890 263.6 263.6 282(24) 0.001736 263.3 263.3 259(23) 0.001890 263.1 263.1 289(24) 0.001736 262.8 262.8 292(24) 0.001736 262.5 262.5 268(23) 0.001890 262.3 262.3 272(23) 0.001890 262.0 262.0 262(23) 0.001890 261.7 261.7 239(22) 0.002066 261.5 261.5 266(23) 0.001890 261.2 261.2 258(22) 0.002066 261.0 261.0 256(23) 0.001890 260.7 260.7 261(23) 0.001890 260.5 260.5 267(23) 0.001890 260.2 260.3 250(22) 0.002066 260.0 260.0 250(22) 0.002066 259.7 259.8 245(22) 0.002066 259.5 259.5 271(23) 0.001890 259.2 259.3 226(21) 0.002268 259.0 259.1 261(23) 0.001890 258.8 258.9 272(23) 0.001890 258.5 258.6 274(23) 0.001890 258.3 258.4 302(25) 0.001600 258.1 258.2 246(22) 0.002066 257.8 258.0 247(22) 0.002066 257.6 257.9 280(24) 0.001736 257.4 257.8 275(23) 0.001890 257.2 257.8 276(23) 0.001890 257.0 258.3 283(24) 0.001736 256.7 259.5 270(23) 0.001890 256.5 261.9 290(24) 0.001736 256.3 265.8 275(23) 0.001890 256.1 271.3 280(24) 0.001736 255.9 277.9 301(25) 0.001600 255.7 284.2 294(24) 0.001736 255.5 288.3 296(24) 0.001736 255.3 288.7 271(23) 0.001890 255.1 284.8 283(24) 0.001736 254.9 277.9 264(23) 0.001890 254.7 270.1 268(23) 0.001890 254.5 263.4 247(22) 0.002066 254.3 258.8 244(33) 0.000918 254.1 256.2 243(23) 0.001890 253.9 254.8 231(22) 0.002066 253.7 254.1 248(23) 0.001890 253.5 253.8 246(23) 0.001890 253.3 253.5 260(23) 0.001890 253.1 253.3 264(24) 0.001736 252.9 253.1 276(24) 0.001736 252.7 252.9 285(24) 0.001736 252.6 252.7 255(23) 0.001890 252.4 252.5 250(23) 0.001890 252.2 252.3 268(24) 0.001736 252.0 252.1 234(22) 0.002066 251.8 251.9 218(21) 0.002268 251.7 251.7 278(24) 0.001736 251.5 251.5 268(24) 0.001736 251.3 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257.5 288(25) 0.001600 241.6 254.4 276(24) 0.001736 241.5 252.2 243(23) 0.001890 241.4 250.5 251(23) 0.001890 241.3 249.2 236(22) 0.002066 241.2 248.1 220(21) 0.002268 241.0 247.1 263(23) 0.001890 240.9 246.3 239(22) 0.002066 240.8 245.6 254(23) 0.001890 240.7 240.7 239(22) 0.002066 240.6 240.6 228(22) 0.002066 240.5 240.5 211(21) 0.002268 240.4 240.4 216(21) 0.002268 240.3 240.3 218(21) 0.002268 240.2 240.2 240(22) 0.002066 240.1 240.0 241(21) 0.002268 239.9 239.9 217(20) 0.002500 239.8 239.8 228(21) 0.002268 239.7 239.7 248(22) 0.002066 239.6 239.6 238(21) 0.002268 239.5 239.5 222(20) 0.002500 239.4 239.4 235(21) 0.002268 239.3 239.3 234(21) 0.002268 239.2 239.2 236(21) 0.002268 239.1 239.1 289(23) 0.001890 239.0 239.0 237(21) 0.002268 238.9 238.9 244(21) 0.002268 238.8 238.8 255(22) 0.002066 238.7 238.7 246(21) 0.002268 238.6 238.6 227(21) 0.002268 238.5 238.5 244(21) 0.002268 238.4 238.4 232(21) 0.002268 238.3 238.3 253(22) 0.002066 238.2 238.2 250(22) 0.002066 238.1 238.1 220(20) 0.002500 238.0 238.0 224(20) 0.002500 237.8 237.8 232(21) 0.002268 237.7 237.7 247(21) 0.002268 237.6 237.6 215(20) 0.002500 237.5 237.5 200(19) 0.002770 237.4 237.4 237(21) 0.002268 237.3 237.3 215(20) 0.002500 237.2 237.2 253(22) 0.002066 237.1 237.1 259(22) 0.002066 237.0 237.0 261(22) 0.002066 236.9 236.9 275(23) 0.001890 236.8 236.8 260(22) 0.002066 236.7 236.7 216(20) 0.002500 236.6 236.6 231(21) 0.002268 236.5 236.6 234(21) 0.002268 236.4 236.5 237(21) 0.002268 236.3 236.4 229(21) 0.002268 236.3 236.3 223(20) 0.002500 236.2 236.3 266(22) 0.002066 236.1 236.3 230(21) 0.002268 236.0 236.3 207(20) 0.002500 235.9 236.3 263(22) 0.002066 235.8 236.3 271(23) 0.001890 235.7 236.2 244(21) 0.002268 235.6 236.0 231(21) 0.002268 235.5 235.8 267(22) 0.002066 235.4 235.6 268(22) 0.002066 235.3 235.4 239(21) 0.002268 235.2 235.2 245(21) 0.002268 235.1 235.1 230(21) 0.002268 235.0 235.0 247(21) 0.002268 234.9 234.9 228(21) 0.002268 234.8 234.8 230(21) 0.002268 234.7 234.7 259(22) 0.002066 234.6 234.6 235(21) 0.002268 234.5 234.5 236(21) 0.002268 234.4 234.4 267(22) 0.002066 234.3 234.3 249(22) 0.002066 234.2 234.2 190(19) 0.002770 234.1 234.1 209(20) 0.002500 234.0 234.0 236(21) 0.002268 233.9 233.9 223(20) 0.002500 233.8 233.8 248(22) 0.002066 233.7 233.7 261(22) 0.002066 233.7 233.7 269(23) 0.001890 233.6 233.6 267(22) 0.002066 233.5 233.5 235(21) 0.002268 233.4 233.4 266(22) 0.002066 233.3 233.3 238(21) 0.002268 233.2 233.2 248(22) 0.002066 233.1 233.1 252(22) 0.002066 233.0 233.0 235(21) 0.002268 232.9 232.9 225(20) 0.002500 232.8 232.8 237(21) 0.002268 232.7 232.7 237(21) 0.002268 232.6 232.6 252(22) 0.002066 232.5 232.5 243(21) 0.002268 232.4 232.4 246(21) 0.002268 232.3 232.3 231(21) 0.002268 232.2 232.2 251(22) 0.002066 232.1 232.1 227(21) 0.002268 232.1 232.1 221(20) 0.002500 232.0 232.0 198(19) 0.002770 231.9 231.9 219(20) 0.002500 231.8 231.8 244(21) 0.002268 231.7 231.7 245(21) 0.002268 231.6 231.6 251(22) 0.002066 231.5 231.5 227(21) 0.002268 231.4 231.4 237(21) 0.002268 231.3 231.3 219(20) 0.002500 231.2 231.2 230(21) 0.002268 231.1 231.1 221(20) 0.002500 231.0 231.0 240(21) 0.002268 230.9 230.9 246(21) 0.002268 230.8 230.8 261(22) 0.002066 230.8 230.8 227(21) 0.002268 230.7 230.7 254(22) 0.002066 230.6 230.6 243(21) 0.002268 230.5 230.5 210(20) 0.002500 230.4 230.4 219(20) 0.002500 230.3 230.3 244(21) 0.002268 230.2 230.2 236(21) 0.002268 230.1 230.1 217(20) 0.002500 230.0 230.0 225(20) 0.002500 229.9 229.9 247(21) 0.002268 229.8 229.8 239(21) 0.002268 229.7 229.7 235(21) 0.002268 229.6 229.6 197(19) 0.002770 229.6 229.6 212(19) 0.002770 229.5 229.5 234(21) 0.002268 229.4 229.4 256(22) 0.002066 229.3 229.3 244(21) 0.002268 229.2 229.2 223(20) 0.002500 229.1 229.1 234(21) 0.002268 229.0 229.0 207(19) 0.002770 228.9 228.9 210(19) 0.002770 228.8 228.8 216(20) 0.002500 228.7 228.7 208(19) 0.002770 228.6 228.6 215(20) 0.002500 228.5 228.5 225(20) 0.002500 228.4 228.4 217(20) 0.002500 228.4 228.4 239(21) 0.002268 228.3 228.3 228(20) 0.002500 228.2 228.2 242(21) 0.002268 228.1 228.1 224(20) 0.002500 228.0 228.0 218(20) 0.002500 227.9 227.9 230(20) 0.002500 227.8 227.8 239(21) 0.002268 227.7 227.7 240(21) 0.002268 227.6 227.6 217(20) 0.002500 227.5 227.5 239(21) 0.002268 227.4 227.4 205(19) 0.002770 227.3 227.3 234(21) 0.002268 227.3 227.3 214(20) 0.002500 227.2 227.2 204(19) 0.002770 227.1 227.1 223(20) 0.002500 227.0 227.0 232(21) 0.002268 226.9 226.9 226(20) 0.002500 226.8 226.8 224(20) 0.002500 226.7 226.7 220(20) 0.002500 226.6 226.6 219(20) 0.002500 226.5 228.5 225(20) 0.002500 226.4 230.4 228(20) 0.002500 226.3 230.7 239(21) 0.002268 226.2 231.2 237(21) 0.002268 226.2 231.8 247(21) 0.002268 226.1 232.6 240(21) 0.002268 226.0 233.5 227(20) 0.002500 225.9 234.8 263(22) 0.002066 225.8 236.4 242(21) 0.002268 225.7 239.1 236(21) 0.002268 225.6 244.4 212(20) 0.002500 225.5 257.2 246(21) 0.002268 225.4 289.5 363(26) 0.001479 225.3 365.4 484(30) 0.001111 225.2 520.8 667(35) 0.000816 225.1 789.5 999(44) 0.000517 225. 1171. 1449(53) 0.000356 225. 1597. 1910(61) 0.0002687 225. 1930. 2047(63) 0.0002520 225. 2025. 1935(61) 0.0002687 225. 1832. 1506(54) 0.0003429 225. 1435. 1012(44) 0.000517 225. 995. 655(35) 0.000816 224.4 642.7 434(28) 0.001276 224.3 422.1 315(24) 0.001736 224.2 310.5 275(22) 0.002066 224.1 263.4 236(21) 0.002268 224.1 245.7 235(21) 0.002268 224.0 238.9 226(20) 0.002500 223.9 235.6 224(20) 0.002500 223.8 233.5 232(21) 0.002268 223.7 231.9 216(20) 0.002500 223.6 230.6 223(20) 0.002500 223.5 229.6 240(21) 0.002268 223.4 228.7 195(19) 0.002770 223.3 228.0 199(19) 0.002770 223.2 227.4 224(20) 0.002500 223.2 225.1 219(20) 0.002500 223.1 223.1 200(19) 0.002770 223.0 223.0 212(20) 0.002500 222.9 222.9 230(20) 0.002500 222.8 222.8 245(21) 0.002268 222.7 222.7 244(21) 0.002268 222.6 222.6 204(19) 0.002770 222.5 222.5 200(19) 0.002770 222.4 222.4 212(20) 0.002500 222.3 222.3 219(20) 0.002500 222.2 222.3 209(19) 0.002770 222.2 222.3 206(19) 0.002770 222.1 222.2 205(19) 0.002770 222.0 222.1 217(20) 0.002500 221.9 222.0 204(19) 0.002770 221.8 221.9 218(20) 0.002500 221.7 221.9 213(20) 0.002500 221.6 221.8 228(20) 0.002500 221.5 221.7 219(20) 0.002500 221.4 221.7 233(21) 0.002268 221.3 221.6 256(22) 0.002066 221.3 221.6 225(20) 0.002500 221.2 221.5 213(19) 0.002770 221.1 221.5 219(19) 0.002770 221.0 221.5 222(19) 0.002770 220.9 221.6 229(20) 0.002500 220.8 222.0 225(20) 0.002500 220.7 223.0 207(19) 0.002770 220.6 225.8 224(19) 0.002770 220.5 232.2 241(20) 0.002500 220.5 243.8 250(21) 0.002268 220.4 260.8 262(21) 0.002268 220.3 279.4 280(22) 0.002066 220.2 292.3 266(21) 0.002268 220.1 292.3 276(22) 0.002066 220.0 278.9 264(21) 0.002268 219.9 259.4 234(20) 0.002500 219.8 241.7 193(18) 0.003086 219.7 230.0 214(19) 0.002770 219.7 224.0 226(20) 0.002500 219.6 221.4 213(19) 0.002770 219.5 220.5 212(19) 0.002770 219.4 220.0 227(20) 0.002500 219.3 219.8 224(20) 0.002500 219.2 219.6 222(19) 0.002770 219.1 219.5 200(18) 0.003086 219.0 219.3 237(20) 0.002500 218.9 219.2 218(19) 0.002770 218.9 219.1 224(20) 0.002500 218.8 219.0 238(20) 0.002500 218.7 218.9 228(20) 0.002500 218.6 218.8 205(19) 0.002770 218.5 218.5 210(19) 0.002770 218.4 218.4 227(20) 0.002500 218.3 218.3 227(20) 0.002500 218.2 218.2 224(20) 0.002500 218.2 218.2 215(19) 0.002770 218.1 218.1 224(20) 0.002500 218.0 218.0 225(20) 0.002500 217.9 217.9 212(19) 0.002770 217.8 217.8 228(20) 0.002500 217.7 217.7 200(18) 0.003086 217.6 217.7 220(19) 0.002770 217.6 217.6 202(18) 0.003086 217.5 217.5 230(20) 0.002500 217.4 217.4 211(19) 0.002770 217.3 217.3 216(19) 0.002770 217.2 217.3 233(20) 0.002500 217.1 217.2 222(19) 0.002770 217.0 217.1 242(20) 0.002500 216.9 217.0 210(19) 0.002770 216.9 216.9 219(19) 0.002770 216.8 216.9 210(19) 0.002770 216.7 216.8 210(19) 0.002770 216.6 216.8 210(19) 0.002770 216.5 216.8 218(19) 0.002770 216.4 217.1 209(19) 0.002770 216.4 217.9 228(20) 0.002500 216.3 219.7 232(20) 0.002500 216.2 222.6 245(20) 0.002500 216.1 226.3 221(19) 0.002770 216.0 229.5 229(20) 0.002500 215.9 230.5 247(21) 0.002268 215.8 228.5 257(21) 0.002268 215.8 224.8 225(20) 0.002500 215.7 220.9 222(19) 0.002770 215.6 218.2 226(20) 0.002500 215.5 216.6 224(19) 0.002770 215.4 215.9 218(19) 0.002770 215.3 215.6 197(18) 0.003086 215.3 215.4 189(18) 0.003086 215.2 215.3 211(19) 0.002770 215.1 215.2 230(20) 0.002500 215.0 215.1 217(19) 0.002770 214.9 215.0 232(20) 0.002500 214.8 214.9 219(19) 0.002770 214.8 214.8 217(19) 0.002770 214.7 214.7 210(19) 0.002770 214.6 214.6 238(20) 0.002500 214.5 214.5 223(19) 0.002770 214.4 214.4 214(19) 0.002770 214.3 215.4 247(21) 0.002268 214.3 215.4 210(19) 0.002770 214.2 215.4 225(20) 0.002500 214.1 218.6 221(19) 0.002770 214.0 218.9 206(19) 0.002770 213.9 219.3 228(20) 0.002500 213.9 219.8 241(20) 0.002500 213.8 220.4 221(19) 0.002770 213.7 221.1 205(19) 0.002770 213.6 222.0 212(19) 0.002770 213.5 223.0 205(19) 0.002770 213.4 224.3 239(20) 0.002500 213.4 226.0 226(20) 0.002500 213.3 228.0 223(19) 0.002770 213.2 230.8 230(20) 0.002500 213.1 234.8 264(21) 0.002268 213.0 242.2 267(21) 0.002268 213.0 259.0 312(23) 0.001890 212.9 300.5 379(26) 0.001479 212.8 396.9 557(31) 0.001041 212.7 593.9 878(39) 0.000657 213. 938. 1489(41) 0.000595 213. 1449. 2246(59) 0.0002873 212. 2079. 2884(67) 0.0002228 212. 2695. 3264(72) 0.0001929 212. 3092. 3252(71) 0.0001984 212. 3073. 2636(64) 0.0002441 212. 2587. 1843(53) 0.000356 212. 1843. 1068(41) 0.000595 212. 1143. 663(32) 0.000977 211.9 660.8 398(25) 0.001600 211.9 404.6 268(20) 0.002500 211.8 295.5 253(20) 0.002500 211.7 255.6 237(19) 0.002770 211.6 241.0 225(18) 0.003086 211.6 234.3 223(18) 0.003086 211.5 230.1 210(18) 0.003086 211.4 227.0 237(19) 0.002770 211.3 224.6 215(18) 0.003086 211.3 222.7 226(18) 0.003086 211.2 221.2 201(17) 0.003460 211.1 219.9 200(17) 0.003460 211.0 218.8 226(18) 0.003086 210.9 217.9 246(19) 0.002770 210.9 217.1 225(18) 0.003086 210.8 216.4 215(18) 0.003086 210.7 214.8 208(18) 0.003086 210.6 214.3 199(17) 0.003460 210.6 214.0 209(18) 0.003086 210.5 210.5 222(18) 0.003086 210.4 210.5 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0.003086 373.6 384.9 433(18) 0.003086 374.9 386.4 392(17) 0.003460 376.1 388.0 406(18) 0.003086 377.4 389.6 372(25) 0.001600 378.7 391.1 404(25) 0.001600 380.0 392.8 410(26) 0.001479 381.3 394.4 375(25) 0.001600 382.6 396.0 404(25) 0.001600 383.9 397.7 436(26) 0.001479 385.3 399.4 413(26) 0.001479 386.6 401.1 403(25) 0.001600 388.0 402.8 380(25) 0.001600 389.4 404.6 434(26) 0.001479 390.7 406.3 471(27) 0.001372 392.1 408.1 456(27) 0.001372 393.5 409.9 424(26) 0.001479 394.9 411.8 444(26) 0.001479 396.4 413.6 430(26) 0.001479 397.8 415.5 392(25) 0.001600 399.3 417.4 411(26) 0.001479 400.7 419.2 428(26) 0.001479 402.2 421.1 408(25) 0.001600 403.7 423.1 425(26) 0.001479 405.2 425.0 409(26) 0.001479 406.7 427.0 400(25) 0.001600 408.2 429.0 393(25) 0.001600 409.7 431.0 416(26) 0.001479 411.2 433.1 458(27) 0.001372 412.8 435.1 466(27) 0.001372 414.4 437.2 469(27) 0.001372 415.9 439.2 472(27) 0.001372 417.5 441.3 413(26) 0.001479 419.1 443.4 456(27) 0.001372 420.7 445.5 426(26) 0.001479 422.3 447.5 407(25) 0.001600 424.0 449.6 411(26) 0.001479 425.6 451.7 467(27) 0.001372 427.3 453.6 454(27) 0.001372 429.0 455.7 435(26) 0.001479 430.7 457.8 413(26) 0.001479 432.4 459.9 469(27) 0.001372 434.1 461.9 424(26) 0.001479 435.8 464.0 441(26) 0.001479 437.5 466.0 477(27) 0.001372 439.3 468.0 462(27) 0.001372 441.1 470.0 473(27) 0.001372 442.8 472.0 467(27) 0.001372 444.6 473.9 460(27) 0.001372 446.4 475.9 410(26) 0.001479 448.3 477.8 442(26) 0.001479 450.1 479.6 496(28) 0.001276 452.0 481.5 484(27) 0.001372 453.8 483.3 499(28) 0.001276 455.7 485.1 494(28) 0.001276 457.6 486.9 503(28) 0.001276 459.5 488.7 489(28) 0.001276 461.4 490.4 475(27) 0.001372 463.4 492.1 482(27) 0.001372 465.3 493.8 500(28) 0.001276 467.3 495.5 491(28) 0.001276 469.3 497.1 463(27) 0.001372 471.2 498.7 451(27) 0.001372 473.3 500.0 514(28) 0.001276 475.3 501.6 476(27) 0.001372 477.3 503.2 506(28) 0.001276 479.4 504.8 482(27) 0.001372 481.4 506.4 508(28) 0.001276 483.5 508.0 485(27) 0.001372 485.6 509.6 474(27) 0.001372 487.8 511.2 498(28) 0.001276 489.9 512.8 516(28) 0.001276 492.0 514.0 548(29) 0.001189 494.2 515.7 490(28) 0.001276 496.4 517.3 477(27) 0.001372 498.6 519.0 494(28) 0.001276 500.8 520.6 471(27) 0.001372 503.0 522.3 517(28) 0.001276 505.3 524.0 515(28) 0.001276 507.6 525.8 520(28) 0.001276 509.8 527.5 532(29) 0.001189 512.1 529.3 530(29) 0.001189 514.5 531.1 542(29) 0.001189 516.8 532.9 566(29) 0.001189 519.1 534.8 578(30) 0.001111 521.5 536.7 534(29) 0.001189 523.9 538.6 572(30) 0.001111 526.3 540.6 602(30) 0.001111 528.7 542.6 552(29) 0.001189 531.2 544.6 541(29) 0.001189 533.6 546.7 547(29) 0.001189 536.1 548.8 554(29) 0.001189 538.6 551.0 534(29) 0.001189 541.1 553.1 560(29) 0.001189 543.6 555.3 574(30) 0.001111 546.2 557.6 612(31) 0.001041 548.7 559.9 617(31) 0.001041 551.3 562.2 610(30) 0.001111 553.9 564.6 589(30) 0.001111 556.6 566.9 595(30) 0.001111 559.2 569.4 609(30) 0.001111 561.9 571.8 620(31) 0.001041 564.6 574.3 611(30) 0.001111 567.3 576.8 558(29) . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_F_squared_meas _refln_F_squared_calc _refln_phase_calc _refln_d_spacing _gsas_i100_meas 0 0 1 o 0.118 0.084 180.00 7.07480 0.56 1 0 0 o 0.107 0.069 0.00 4.98409 0.76 1 0 -1 o 0.013 0.013 180.00 4.07452 0.06 1 0 1 o 6.701 6.841 180.00 4.07452 32.02 0 0 2 o 0.178 0.006 180.00 3.53740 0.21 1 0 -2 o 4.452 4.739 0.00 2.88469 10.87 1 0 2 o 0.181 0.193 0.00 2.88469 0.44 1 1 0 o 4.704 4.755 0.00 2.87757 11.43 1 1 1 o 0.139 0.213 180.00 2.66552 0.58 2 0 0 o 0.220 0.093 0.00 2.49204 0.41 0 0 3 o 18.039 17.415 0.00 2.35827 10.00 2 0 1 o 0.141 0.137 180.00 2.35049 0.23 2 0 -1 o 17.937 17.437 0.00 2.35049 29.65 1 1 2 o 0.195 0.084 0.00 2.23226 0.59 1 0 3 o 0.005 0.002 0.00 2.13169 0.01 1 0 -3 o 1.240 0.676 180.00 2.13169 1.71 2 0 2 o 78.905 77.949 0.00 2.03726 100.00 2 0 -2 o 0.511 0.505 0.00 2.03726 0.65 2 1 0 o 0.272 0.204 0.00 1.88381 0.60 1 1 3 o 6.118 6.302 180.00 1.82399 12.70 2 1 1 o 6.366 6.439 180.00 1.82038 13.16 2 1 -1 o 0.076 0.077 180.00 1.82038 0.16 0 0 4 o 1.736 1.280 0.00 1.76870 0.57 2 0 -3 o 0.223 0.193 180.00 1.71289 0.21 2 0 3 o 0.041 0.035 180.00 1.71289 0.04 1 0 -4 o 0.108 0.099 0.00 1.66686 0.10 1 0 4 o 4.812 4.412 0.00 1.66686 4.26 2 1 2 o 0.043 0.040 0.00 1.66273 0.08 2 1 -2 o 4.855 4.522 0.00 1.66273 8.56 3 0 0 o 4.887 4.600 0.00 1.66136 4.30 3 0 1 o 0.026 0.040 180.00 1.61737 0.02 3 0 -1 o 0.255 0.388 180.00 1.61737 0.21 1 1 4 o 0.157 0.149 0.00 1.50682 0.23 3 0 -2 o 0.058 0.213 0.00 1.50377 0.04 3 0 2 o 0.002 0.006 0.00 1.50377 0.00 2 1 3 o 0.104 0.073 0.00 1.47186 0.15 2 1 -3 o 0.430 0.304 180.00 1.47186 0.62 2 0 -4 o 72.438 71.634 0.00 1.44235 50.38 2 0 4 o 0.249 0.246 180.00 1.44235 0.17 2 2 0 o 73.051 73.365 0.00 1.43878 50.61 0 0 5 o 0.549 0.249 180.00 1.41496 0.12 2 2 1 o 0.168 0.070 180.00 1.40992 0.23 3 1 0 o 0.228 0.048 0.00 1.38234 0.30 1 0 5 o 0.824 0.831 180.00 1.36117 0.52 1 0 -5 o 5.564 5.610 180.00 1.36117 3.53 3 0 3 o 6.017 6.194 180.00 1.35817 3.81 3 0 -3 o 5.698 5.866 180.00 1.35817 3.61 3 1 1 o 0.002 0.002 180.00 1.35668 0.00 3 1 -1 o 5.827 6.135 180.00 1.35668 7.37 2 2 2 o 0.000 0.024 180.00 1.33276 0.00 2 1 -4 o 0.012 0.012 0.00 1.28943 0.01 2 1 4 o 4.301 4.486 0.00 1.28943 5.04 3 1 2 o 4.372 4.539 0.00 1.28752 5.11 3 1 -2 o 0.149 0.155 0.00 1.28752 0.17 1 1 5 o 0.183 0.166 0.00 1.26976 0.21 4 0 0 o 0.121 0.045 0.00 1.24602 0.07 2 0 5 o 15.108 14.290 0.00 1.23045 8.29 2 0 -5 o 0.011 0.010 180.00 1.23045 0.01 2 2 3 o 14.996 14.308 0.00 1.22824 16.42 4 0 1 o 14.948 14.316 0.00 1.22714 8.17 4 0 -1 o 0.113 0.108 180.00 1.22714 0.06 3 0 -4 o 0.073 0.025 0.00 1.21093 0.04 3 0 4 o 1.011 0.347 0.00 1.21093 0.54 3 1 -3 o 0.025 0.013 0.00 1.19256 0.03 3 1 3 o 0.968 0.520 180.00 1.19256 1.02 0 0 6 o 59.570 65.023 0.00 1.17913 10.31 4 0 2 o 0.347 0.359 0.00 1.17524 0.18 4 0 -2 o 66.062 68.254 0.00 1.17524 34.15 1 0 -6 o 0.436 0.122 0.00 1.14746 0.22 1 0 6 o 0.075 0.021 0.00 1.14746 0.04 3 2 0 o 0.000 0.000 0.00 1.14343 0.00 2 1 5 o 1.020 1.159 180.00 1.13136 1.01 2 1 -5 o 4.913 5.582 180.00 1.13136 4.85 3 2 -1 o 0.034 0.035 0.00 1.12878 0.03 3 2 1 o 5.741 5.967 180.00 1.12878 5.66 2 2 4 o 1.330 1.003 0.00 1.11613 1.29 4 0 3 o 0.167 0.147 180.00 1.10170 0.08 4 0 -3 o 0.035 0.031 180.00 1.10170 0.02 1 1 6 o 3.896 4.085 0.00 1.09108 3.70 3 1 -4 o 4.155 4.225 0.00 1.08915 3.94 3 1 4 o 0.061 0.062 0.00 1.08915 0.06 3 2 -2 o 4.403 4.447 0.00 1.08800 4.17 3 2 2 o 0.335 0.339 0.00 1.08800 0.32 4 1 0 o 4.351 4.409 0.00 1.08762 4.12 3 0 -5 o 0.545 0.359 0.00 1.07722 0.26 3 0 5 o 0.118 0.078 0.00 1.07722 0.06 4 1 1 o 0.494 0.278 180.00 1.07499 0.46 4 1 -1 o 0.032 0.018 180.00 1.07499 0.03 2 0 6 o 1.557 1.999 0.00 1.06584 0.72 2 0 -6 o 0.557 0.715 180.00 1.06584 0.26 4 1 -2 o 0.002 0.001 0.00 1.03959 0.00 4 1 2 o 0.214 0.156 0.00 1.03959 0.19 3 2 3 o 0.000 0.000 180.00 1.02887 0.00 3 2 -3 o 1.040 0.758 180.00 1.02887 0.94 4 0 4 o 62.216 62.741 0.00 1.01863 27.88 4 0 -4 o 0.297 0.299 180.00 1.01863 0.13 0 0 7 o 0.001 0.001 180.00 1.01069 0.00 2 2 5 o 0.200 0.186 180.00 1.00884 0.18 2 1 6 o 0.064 0.071 0.00 0.99948 0.06 2 1 -6 o 0.276 0.305 0.00 0.99948 0.24 5 0 0 o 0.380 0.325 0.00 0.99682 0.17 1 0 -7 o 0.464 0.502 0.00 0.99053 0.20 1 0 7 o 4.488 4.851 180.00 0.99053 1.98 3 1 -5 o 0.627 0.664 180.00 0.98879 0.55 3 1 5 o 4.759 5.038 180.00 0.98879 4.19 4 1 3 o 5.031 5.276 180.00 0.98764 4.43 4 1 -3 o 5.308 5.566 180.00 0.98764 4.68 5 0 1 o 0.105 0.107 180.00 0.98707 0.05 5 0 -1 o 5.422 5.568 180.00 0.98707 2.39 3 0 -6 o 3.923 4.196 0.00 0.96156 1.71 3 0 6 o 3.467 3.708 0.00 0.96156 1.51 3 2 -4 o 0.162 0.155 0.00 0.96024 0.14 3 2 4 o 4.072 3.893 0.00 0.96024 3.55 5 0 -2 o 0.001 0.001 180.00 0.95945 0.00 5 0 2 o 4.354 4.049 0.00 0.95945 1.90 3 3 0 o 4.718 4.364 0.00 0.95919 2.06 1 1 7 o 1.655 1.360 180.00 0.95358 1.44 3 3 1 o 0.111 0.089 180.00 0.95049 0.10 4 2 0 o 0.000 0.017 0.00 0.94190 0.00 2 0 7 o 0.219 0.225 180.00 0.93659 0.10 2 0 -7 o 11.371 11.718 0.00 0.93659 4.95 4 0 -5 o 12.217 11.719 0.00 0.93512 5.32 4 0 5 o 0.012 0.011 180.00 0.93512 0.01 4 2 -1 o 12.543 11.712 0.00 0.93367 10.93 4 2 1 o 0.088 0.082 180.00 0.93367 0.08 4 1 -4 o 0.296 0.294 0.00 0.92647 0.26 4 1 4 o 0.020 0.020 0.00 0.92647 0.02 3 3 2 o 0.027 0.034 0.00 0.92576 0.02 5 0 3 o 0.050 0.051 180.00 0.91816 0.02 5 0 -3 o 0.273 0.276 0.00 0.91816 0.12 2 2 6 o 57.004 56.945 0.00 0.91199 50.04 4 2 -2 o 0.257 0.250 0.00 0.91019 0.23 4 2 2 o 61.421 59.845 0.00 0.91019 53.97 3 1 6 o 0.181 0.109 0.00 0.89710 0.16 3 1 -6 o 0.012 0.007 0.00 0.89710 0.01 5 1 0 o 0.216 0.117 0.00 0.89517 0.19 2 1 7 o 4.433 4.318 180.00 0.89060 3.96 2 1 -7 o 0.357 0.348 0.00 0.89060 0.32 3 2 5 o 0.324 0.317 180.00 0.88934 0.29 3 2 -5 o 4.738 4.642 180.00 0.88934 4.24 3 3 3 o 5.261 5.094 180.00 0.88851 4.71 5 1 -1 o 0.016 0.016 180.00 0.88809 0.01 5 1 1 o 5.450 5.213 180.00 0.88809 4.88 0 0 8 o 2.109 1.277 180.00 0.88435 0.32 4 2 3 o 0.024 0.027 180.00 0.87472 0.02 4 2 -3 o 0.097 0.109 180.00 0.87472 0.09 1 0 -8 o 3.429 3.734 0.00 0.87075 1.57 1 0 8 o 0.257 0.280 0.00 0.87075 0.12 5 0 -4 o 4.134 4.248 0.00 0.86840 1.91 5 0 4 o 0.011 0.011 180.00 0.86840 0.00 5 1 2 o 0.020 0.020 0.00 0.86781 0.02 5 1 -2 o 4.046 4.152 0.00 0.86781 3.74 3 0 -7 o 1.521 1.730 180.00 0.86346 0.71 3 0 7 o 0.724 0.824 180.00 0.86346 0.34 4 1 -5 o 0.090 0.111 0.00 0.86231 0.08 4 1 5 o 0.323 0.398 0.00 0.86231 0.30 4 0 6 o 0.798 0.766 180.00 0.85644 0.38 4 0 -6 o 1.703 1.635 0.00 0.85644 0.81 1 1 8 o 0.000 0.013 0.00 0.84533 0.00 3 3 4 o 0.000 0.104 0.00 0.84318 0.00 5 1 -3 o 0.139 0.156 180.00 0.83690 0.14 5 1 3 o 0.117 0.132 0.00 0.83690 0.12 2 0 -8 o 2.914 2.816 0.00 0.83343 1.50 2 0 8 o 52.766 50.997 0.00 0.83343 27.10 4 2 4 o 0.365 0.348 180.00 0.83137 0.38 4 2 -4 o 57.713 55.019 0.00 0.83137 59.86 6 0 0 o 58.467 56.414 0.00 0.83068 30.42 2 2 7 o 0.002 0.002 180.00 0.82703 0.00 6 0 1 o 0.025 0.045 180.00 0.82501 0.01 6 0 -1 o 0.025 0.044 180.00 0.82501 0.01 3 2 6 o 0.009 0.005 180.00 0.82086 0.01 3 2 -6 o 0.027 0.016 0.00 0.82086 0.03 4 3 0 o 0.477 0.254 0.00 0.81938 0.53 3 1 7 o 0.551 0.544 0.00 0.81587 0.63 3 1 -7 o 4.415 4.358 180.00 0.81587 5.03 5 0 -5 o 1.214 1.225 180.00 0.81490 0.70 5 0 5 o 5.042 5.086 180.00 0.81490 2.89 4 3 1 o 5.020 5.025 180.00 0.81394 5.81 4 3 -1 o 0.061 0.061 180.00 0.81394 0.07 6 0 2 o 0.105 0.077 180.00 0.80868 0.06 6 0 -2 o 0.107 0.078 180.00 0.80868 0.06 2 1 8 o 0.095 0.102 0.00 0.80053 0.13 2 1 -8 o 3.120 3.347 0.00 0.80053 4.14 5 1 -4 o 0.000 0.000 0.00 0.79870 0.00 5 1 4 o 3.871 4.094 0.00 0.79870 5.26 4 1 -6 o 3.366 3.553 0.00 0.79946 4.53 4 1 6 o 3.787 3.998 0.00 0.79946 5.10 4 3 2 o 0.002 0.002 180.00 0.79824 0.00 4 3 -2 o 3.672 3.885 0.00 0.79824 5.03 5 2 0 o 3.782 4.001 0.00 0.79809 5.19 3 3 5 o 0.434 0.244 0.00 0.79396 0.64 5 2 1 o 0.045 0.021 0.00 0.79306 0.07 5 2 -1 o 0.667 0.317 180.00 0.79306 0.99 0 0 9 o 10.802 9.621 0.00 0.78609 3.13 4 0 7 o 9.611 9.602 0.00 0.78493 8.65 4 0 -7 o 0.160 0.160 180.00 0.78493 0.14 4 2 5 o 9.056 9.578 0.00 0.78407 16.75 4 2 -5 o 0.011 0.011 180.00 0.78407 0.02 6 0 3 o 8.882 9.559 0.00 0.78350 8.37 6 0 -3 o 8.880 9.556 0.00 0.78350 8.37 3 0 -8 o 0.069 0.044 0.00 0.78064 0.07 3 0 8 o 0.002 0.001 180.00 0.78064 0.00 5 2 2 o 0.042 0.026 180.00 0.77852 0.10 5 2 -2 o 0.370 0.232 0.00 0.77852 0.86 1 0 -9 o 1.781 1.964 180.00 0.77649 2.37 1 0 9 o 0.648 0.715 0.00 0.77649 0.86