#------------------------------------------------------------------------------ #$Date: 2025-07-01 14:18:13 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1218 $ #$URL: svn://localhost/testcod/cif/4/00/00/4000023.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_4000023 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 'Ba Nb0.67 O3 Zn0.33' _chemical_formula_weight 269.06 _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 3 _cell_length_a 5.78207(6) _cell_length_b 5.78207 _cell_length_c 7.09731(11) _cell_volume 205.490(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|BA3ZNNB2O9-RANGE|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 BA3ZNNB2O9 _pd_proc_2theta_range_inc 0.05 _pd_proc_2theta_range_max 167.9872 _pd_proc_2theta_range_min 3.0372 _pd_proc_info_datetime 2004-01-30T18:36:38 _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: 295.374 2: 98.5758 3: 73.1351 4: 38.2094 5: 38.4373 6: 20.8515 7: 19.8751 8: 9.61766 9: 2.64238 10: 0.799611 11: -1.96479 ; _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) = 259.568 #2(GV) = -297.059 #3(GW) = 177.026 #4(LX) = 0.942 #5(LY) = 2.826 #6(trns) = 0.000 #7(asym) = 4.6988 #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 0.0414 _pd_proc_ls_prof_wR_expected 0.0373 _pd_proc_ls_prof_wR_factor 0.0527 _pd_proc_number_of_points 3300 _pd_spec_mounting ' ?' _refine_ls_goodness_of_fit_all 1.42 _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_restraints 0 _refine_ls_R_Fsqd_factor 0.03769 _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 0.777 _reflns_d_resolution_low 7.097 _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 208 _cod_data_source_file cm049831ksi20040131_041746.cif _cod_data_source_block BA3ZNNB2O9-RANGE_publ _cod_original_cell_volume 205.4902 _cod_database_code 4000023 _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 0.6661(4) 1.0 Uiso 0.0062(4) 2 BA BA1 0.0 0.0 0.0 1.0 Uiso 0.0088(8) 1 ZN ZN1 0.0 0.0 0.5 0.92(6) Uiso 0.0081(11) 1 NB Nb2 0.0 0.0 0.5 0.08(6) Uiso 0.0081(11) 1 NB Nb1 0.33333 0.66667 0.17669(35) 0.961(32) Uiso 0.0035(4) 2 ZN Zn2 0.33333 0.66667 0.17669(35) 0.039(32) Uiso 0.0035(4) 2 O O1 0.5 0.0 0.0 1.0 Uiso 0.0096(4) 3 O O2 0.17107(14) 0.34214(29) 0.32552(23) 1.0 Uiso 0.00956(25) 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 ZN 1.0 0.5680 International_Tables_Vol_C NB 2.0 0.7054 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 90.04(9) -1_566 . -1_666 N BA2 BA2 BA2 90.04(9) -1_566 . -1_676 N BA2 BA2 BA1 90.054(22) -1_566 . 1_556 N BA2 BA2 BA1 90.055(22) -1_566 . 1_566 N BA2 BA2 BA1 179.87640(20) -1_566 . 1_666 N BA2 BA2 ZN1 54.744(20) -1_566 . 1_555 N BA2 BA2 ZN1 54.744(20) -1_566 . 1_565 N BA2 BA2 ZN1 125.31(10) -1_566 . 1_665 N BA2 BA2 Nb2 54.744(20) -1_566 . 1_555 N BA2 BA2 Nb2 54.744(20) -1_566 . 1_565 N BA2 BA2 Nb2 125.31(10) -1_566 . 1_665 N BA2 BA2 Nb1 54.76(6) -1_566 . 1_555 N BA2 BA2 Nb1 125.24(6) -1_566 . 1_556 N BA2 BA2 Nb1 53.716(35) -1_566 . -1_566 N BA2 BA2 Nb1 124.76(4) -1_566 . -1_666 N BA2 BA2 Nb1 124.76(4) -1_566 . -1_676 N BA2 BA2 Zn2 54.76(6) -1_566 . 1_555 N BA2 BA2 Zn2 125.24(6) -1_566 . 1_556 N BA2 BA2 Zn2 53.716(35) -1_566 . -1_566 N BA2 BA2 Zn2 124.76(4) -1_566 . -1_666 N BA2 BA2 Zn2 124.76(4) -1_566 . -1_676 N BA2 BA2 O1 134.98(4) -1_566 . 1_566 N BA2 BA2 O1 90.077(31) -1_566 . 2_556 N BA2 BA2 O1 134.98(4) -1_566 . 3_666 N BA2 BA2 BA2 90.04(9) -1_666 . -1_676 N BA2 BA2 BA1 90.054(22) -1_666 . 1_556 N BA2 BA2 BA1 179.86729(20) -1_666 . 1_566 N BA2 BA2 BA1 90.054(22) -1_666 . 1_666 N BA2 BA2 ZN1 54.744(20) -1_666 . 1_555 N BA2 BA2 ZN1 125.31(10) -1_666 . 1_565 N BA2 BA2 ZN1 54.744(20) -1_666 . 1_665 N BA2 BA2 Nb2 54.744(20) -1_666 . 1_555 N BA2 BA2 Nb2 125.31(10) -1_666 . 1_565 N BA2 BA2 Nb2 54.744(20) -1_666 . 1_665 N BA2 BA2 Nb1 54.76(6) -1_666 . 1_555 N BA2 BA2 Nb1 125.24(6) -1_666 . 1_556 N BA2 BA2 Nb1 124.76(4) -1_666 . -1_566 N BA2 BA2 Nb1 53.716(35) -1_666 . -1_666 N BA2 BA2 Nb1 124.76(4) -1_666 . -1_676 N BA2 BA2 Zn2 54.76(6) -1_666 . 1_555 N BA2 BA2 Zn2 125.24(6) -1_666 . 1_556 N BA2 BA2 Zn2 124.76(4) -1_666 . -1_566 N BA2 BA2 Zn2 53.716(35) -1_666 . -1_666 N BA2 BA2 Zn2 124.76(4) -1_666 . -1_676 N BA2 BA2 O1 134.98(4) -1_666 . 1_566 N BA2 BA2 O1 134.98(4) -1_666 . 2_556 N BA2 BA2 O1 90.077(31) -1_666 . 3_666 N BA2 BA2 BA1 179.86880(20) -1_676 . 1_556 N BA2 BA2 BA1 90.055(22) -1_676 . 1_566 N BA2 BA2 BA1 90.054(22) -1_676 . 1_666 N BA2 BA2 ZN1 125.31(10) -1_676 . 1_555 N BA2 BA2 ZN1 54.744(20) -1_676 . 1_565 N BA2 BA2 ZN1 54.744(20) -1_676 . 1_665 N BA2 BA2 Nb2 125.31(10) -1_676 . 1_555 N BA2 BA2 Nb2 54.744(20) -1_676 . 1_565 N BA2 BA2 Nb2 54.744(20) -1_676 . 1_665 N BA2 BA2 Nb1 54.76(6) -1_676 . 1_555 N BA2 BA2 Nb1 125.24(6) -1_676 . 1_556 N BA2 BA2 Nb1 124.76(4) -1_676 . -1_566 N BA2 BA2 Nb1 124.76(4) -1_676 . -1_666 N BA2 BA2 Nb1 53.716(35) -1_676 . -1_676 N BA2 BA2 Zn2 54.76(6) -1_676 . 1_555 N BA2 BA2 Zn2 125.24(6) -1_676 . 1_556 N BA2 BA2 Zn2 124.76(4) -1_676 . -1_566 N BA2 BA2 Zn2 124.76(4) -1_676 . -1_666 N BA2 BA2 Zn2 53.716(35) -1_676 . -1_676 N BA2 BA2 O1 90.077(31) -1_676 . 1_566 N BA2 BA2 O1 134.98(4) -1_676 . 2_556 N BA2 BA2 O1 134.98(4) -1_676 . 3_666 N BA1 BA2 BA1 89.85(4) 1_556 . 1_566 N BA1 BA2 BA1 89.85(4) 1_556 . 1_666 N BA1 BA2 ZN1 54.821(10) 1_556 . 1_555 N BA1 BA2 ZN1 125.256(20) 1_556 . 1_565 N BA1 BA2 ZN1 125.256(20) 1_556 . 1_665 N BA1 BA2 Nb2 54.821(10) 1_556 . 1_555 N BA1 BA2 Nb2 125.256(20) 1_556 . 1_565 N BA1 BA2 Nb2 125.256(20) 1_556 . 1_665 N BA1 BA2 Nb1 125.367(30) 1_556 . 1_555 N BA1 BA2 Nb1 54.633(30) 1_556 . 1_556 N BA1 BA2 Nb1 55.239(34) 1_556 . -1_566 N BA1 BA2 Nb1 55.239(34) 1_556 . -1_666 N BA1 BA2 Nb1 126.16(9) 1_556 . -1_676 N BA1 BA2 Zn2 125.367(30) 1_556 . 1_555 N BA1 BA2 Zn2 54.633(30) 1_556 . 1_556 N BA1 BA2 Zn2 55.239(34) 1_556 . -1_566 N BA1 BA2 Zn2 55.239(34) 1_556 . -1_666 N BA1 BA2 Zn2 126.16(9) 1_556 . -1_676 N BA1 BA2 O1 89.79(6) 1_556 . 1_566 N BA1 BA2 O1 44.927(21) 1_556 . 2_556 N BA1 BA2 O1 44.927(21) 1_556 . 3_666 N BA1 BA2 BA1 89.85(4) 1_566 . 1_666 N BA1 BA2 ZN1 125.256(20) 1_566 . 1_555 N BA1 BA2 ZN1 54.821(10) 1_566 . 1_565 N BA1 BA2 ZN1 125.256(20) 1_566 . 1_665 N BA1 BA2 Nb2 125.256(20) 1_566 . 1_555 N BA1 BA2 Nb2 54.821(10) 1_566 . 1_565 N BA1 BA2 Nb2 125.256(20) 1_566 . 1_665 N BA1 BA2 Nb1 125.367(30) 1_566 . 1_555 N BA1 BA2 Nb1 54.633(30) 1_566 . 1_556 N BA1 BA2 Nb1 55.239(34) 1_566 . -1_566 N BA1 BA2 Nb1 126.16(9) 1_566 . -1_666 N BA1 BA2 Nb1 55.239(34) 1_566 . -1_676 N BA1 BA2 Zn2 125.367(30) 1_566 . 1_555 N BA1 BA2 Zn2 54.633(30) 1_566 . 1_556 N BA1 BA2 Zn2 55.239(34) 1_566 . -1_566 N BA1 BA2 Zn2 126.16(9) 1_566 . -1_666 N BA1 BA2 Zn2 55.239(34) 1_566 . -1_676 N BA1 BA2 O1 44.927(21) 1_566 . 1_566 N BA1 BA2 O1 44.927(21) 1_566 . 2_556 N BA1 BA2 O1 89.79(6) 1_566 . 3_666 N BA1 BA2 ZN1 125.256(20) 1_666 . 1_555 N BA1 BA2 ZN1 125.256(20) 1_666 . 1_565 N BA1 BA2 ZN1 54.821(10) 1_666 . 1_665 N BA1 BA2 Nb2 125.256(20) 1_666 . 1_555 N BA1 BA2 Nb2 125.256(20) 1_666 . 1_565 N BA1 BA2 Nb2 54.821(10) 1_666 . 1_665 N BA1 BA2 Nb1 125.367(30) 1_666 . 1_555 N BA1 BA2 Nb1 54.633(30) 1_666 . 1_556 N BA1 BA2 Nb1 126.16(9) 1_666 . -1_566 N BA1 BA2 Nb1 55.239(34) 1_666 . -1_666 N BA1 BA2 Nb1 55.239(34) 1_666 . -1_676 N BA1 BA2 Zn2 125.367(30) 1_666 . 1_555 N BA1 BA2 Zn2 54.633(30) 1_666 . 1_556 N BA1 BA2 Zn2 126.16(9) 1_666 . -1_566 N BA1 BA2 Zn2 55.239(34) 1_666 . -1_666 N BA1 BA2 Zn2 55.239(34) 1_666 . -1_676 N BA1 BA2 O1 44.927(21) 1_666 . 1_566 N BA1 BA2 O1 89.79(6) 1_666 . 2_556 N BA1 BA2 O1 44.927(21) 1_666 . 3_666 N ZN1 BA2 ZN1 109.49(4) 1_555 . 1_565 N ZN1 BA2 ZN1 109.49(4) 1_555 . 1_665 N ZN1 BA2 Nb2 0.0 1_555 . 1_555 N ZN1 BA2 Nb2 109.49(4) 1_555 . 1_565 N ZN1 BA2 Nb2 109.49(4) 1_555 . 1_665 N ZN1 BA2 Nb1 70.55(4) 1_555 . 1_555 N ZN1 BA2 Nb1 109.45(4) 1_555 . 1_556 N ZN1 BA2 Nb1 70.026(19) 1_555 . -1_566 N ZN1 BA2 Nb1 70.026(19) 1_555 . -1_666 N ZN1 BA2 Nb1 179.02(10) 1_555 . -1_676 N ZN1 BA2 Zn2 70.55(4) 1_555 . 1_555 N ZN1 BA2 Zn2 109.45(4) 1_555 . 1_556 N ZN1 BA2 Zn2 70.026(19) 1_555 . -1_566 N ZN1 BA2 Zn2 70.026(19) 1_555 . -1_666 N ZN1 BA2 Zn2 179.02(10) 1_555 . -1_676 N ZN1 BA2 O1 144.62(7) 1_555 . 1_566 N ZN1 BA2 O1 90.044(18) 1_555 . 2_556 N ZN1 BA2 O1 90.044(18) 1_555 . 3_666 N ZN1 BA2 ZN1 109.49(4) 1_565 . 1_665 N ZN1 BA2 Nb2 109.49(4) 1_565 . 1_555 N ZN1 BA2 Nb2 0.0 1_565 . 1_565 N ZN1 BA2 Nb2 109.49(4) 1_565 . 1_665 N ZN1 BA2 Nb1 70.55(4) 1_565 . 1_555 N ZN1 BA2 Nb1 109.45(4) 1_565 . 1_556 N ZN1 BA2 Nb1 70.026(19) 1_565 . -1_566 N ZN1 BA2 Nb1 179.02(10) 1_565 . -1_666 N ZN1 BA2 Nb1 70.026(19) 1_565 . -1_676 N ZN1 BA2 Zn2 70.55(4) 1_565 . 1_555 N ZN1 BA2 Zn2 109.45(4) 1_565 . 1_556 N ZN1 BA2 Zn2 70.026(19) 1_565 . -1_566 N ZN1 BA2 Zn2 179.02(10) 1_565 . -1_666 N ZN1 BA2 Zn2 70.026(19) 1_565 . -1_676 N ZN1 BA2 O1 90.045(18) 1_565 . 1_566 N ZN1 BA2 O1 90.045(18) 1_565 . 2_556 N ZN1 BA2 O1 144.62(7) 1_565 . 3_666 N ZN1 BA2 Nb2 109.49(4) 1_665 . 1_555 N ZN1 BA2 Nb2 109.49(4) 1_665 . 1_565 N ZN1 BA2 Nb2 0.0 1_665 . 1_665 N ZN1 BA2 Nb1 70.55(4) 1_665 . 1_555 N ZN1 BA2 Nb1 109.45(4) 1_665 . 1_556 N ZN1 BA2 Nb1 179.02(10) 1_665 . -1_566 N ZN1 BA2 Nb1 70.026(19) 1_665 . -1_666 N ZN1 BA2 Nb1 70.026(19) 1_665 . -1_676 N ZN1 BA2 Zn2 70.55(4) 1_665 . 1_555 N ZN1 BA2 Zn2 109.45(4) 1_665 . 1_556 N ZN1 BA2 Zn2 179.02(10) 1_665 . -1_566 N ZN1 BA2 Zn2 70.026(19) 1_665 . -1_666 N ZN1 BA2 Zn2 70.026(19) 1_665 . -1_676 N ZN1 BA2 O1 90.044(18) 1_665 . 1_566 N ZN1 BA2 O1 144.62(7) 1_665 . 2_556 N ZN1 BA2 O1 90.044(18) 1_665 . 3_666 N Nb2 BA2 Nb2 109.49(4) 1_555 . 1_565 N Nb2 BA2 Nb2 109.49(4) 1_555 . 1_665 N Nb2 BA2 Nb1 70.55(4) 1_555 . 1_555 N Nb2 BA2 Nb1 109.45(4) 1_555 . 1_556 N Nb2 BA2 Nb1 70.026(19) 1_555 . -1_566 N Nb2 BA2 Nb1 70.026(19) 1_555 . -1_666 N Nb2 BA2 Nb1 179.02(10) 1_555 . -1_676 N Nb2 BA2 Zn2 70.55(4) 1_555 . 1_555 N Nb2 BA2 Zn2 109.45(4) 1_555 . 1_556 N Nb2 BA2 Zn2 70.026(19) 1_555 . -1_566 N Nb2 BA2 Zn2 70.026(19) 1_555 . -1_666 N Nb2 BA2 Zn2 179.02(10) 1_555 . -1_676 N Nb2 BA2 O1 144.62(7) 1_555 . 1_566 N Nb2 BA2 O1 90.044(18) 1_555 . 2_556 N Nb2 BA2 O1 90.044(18) 1_555 . 3_666 N Nb2 BA2 Nb2 109.49(4) 1_565 . 1_665 N Nb2 BA2 Nb1 70.55(4) 1_565 . 1_555 N Nb2 BA2 Nb1 109.45(4) 1_565 . 1_556 N Nb2 BA2 Nb1 70.026(19) 1_565 . -1_566 N Nb2 BA2 Nb1 179.02(10) 1_565 . -1_666 N Nb2 BA2 Nb1 70.026(19) 1_565 . -1_676 N Nb2 BA2 Zn2 70.55(4) 1_565 . 1_555 N Nb2 BA2 Zn2 109.45(4) 1_565 . 1_556 N Nb2 BA2 Zn2 70.026(19) 1_565 . -1_566 N Nb2 BA2 Zn2 179.02(10) 1_565 . -1_666 N Nb2 BA2 Zn2 70.026(19) 1_565 . -1_676 N Nb2 BA2 O1 90.045(18) 1_565 . 1_566 N Nb2 BA2 O1 90.045(18) 1_565 . 2_556 N Nb2 BA2 O1 144.62(7) 1_565 . 3_666 N Nb2 BA2 Nb1 70.55(4) 1_665 . 1_555 N Nb2 BA2 Nb1 109.45(4) 1_665 . 1_556 N Nb2 BA2 Nb1 179.02(10) 1_665 . -1_566 N Nb2 BA2 Nb1 70.026(19) 1_665 . -1_666 N Nb2 BA2 Nb1 70.026(19) 1_665 . -1_676 N Nb2 BA2 Zn2 70.55(4) 1_665 . 1_555 N Nb2 BA2 Zn2 109.45(4) 1_665 . 1_556 N Nb2 BA2 Zn2 179.02(10) 1_665 . -1_566 N Nb2 BA2 Zn2 70.026(19) 1_665 . -1_666 N Nb2 BA2 Zn2 70.026(19) 1_665 . -1_676 N Nb2 BA2 O1 90.044(18) 1_665 . 1_566 N Nb2 BA2 O1 144.62(7) 1_665 . 2_556 N Nb2 BA2 O1 90.044(18) 1_665 . 3_666 N Nb1 BA2 Nb1 180.0 1_555 . 1_556 N Nb1 BA2 Nb1 108.48(7) 1_555 . -1_566 N Nb1 BA2 Nb1 108.48(7) 1_555 . -1_666 N Nb1 BA2 Nb1 108.48(7) 1_555 . -1_676 N Nb1 BA2 Zn2 0.0 1_555 . 1_555 N Nb1 BA2 Zn2 180.0 1_555 . 1_556 N Nb1 BA2 Zn2 108.48(7) 1_555 . -1_566 N Nb1 BA2 Zn2 108.48(7) 1_555 . -1_666 N Nb1 BA2 Zn2 108.48(7) 1_555 . -1_676 N Nb1 BA2 O1 144.838(30) 1_555 . 1_566 N Nb1 BA2 O1 144.838(30) 1_555 . 2_556 N Nb1 BA2 O1 144.838(30) 1_555 . 3_666 N Nb1 BA2 Nb1 71.52(7) 1_556 . -1_566 N Nb1 BA2 Nb1 71.52(7) 1_556 . -1_666 N Nb1 BA2 Nb1 71.52(7) 1_556 . -1_676 N Nb1 BA2 Zn2 180.0 1_556 . 1_555 N Nb1 BA2 Zn2 0.0 1_556 . 1_556 N Nb1 BA2 Zn2 71.52(7) 1_556 . -1_566 N Nb1 BA2 Zn2 71.52(7) 1_556 . -1_666 N Nb1 BA2 Zn2 71.52(7) 1_556 . -1_676 N Nb1 BA2 O1 35.162(30) 1_556 . 1_566 N Nb1 BA2 O1 35.162(30) 1_556 . 2_556 N Nb1 BA2 O1 35.162(30) 1_556 . 3_666 N Nb1 BA2 Nb1 110.45(6) -1_566 . -1_666 N Nb1 BA2 Nb1 110.45(6) -1_566 . -1_676 N Nb1 BA2 Zn2 108.48(7) -1_566 . 1_555 N Nb1 BA2 Zn2 71.52(7) -1_566 . 1_556 N Nb1 BA2 Zn2 0.0 -1_566 . -1_566 N Nb1 BA2 Zn2 110.45(6) -1_566 . -1_666 N Nb1 BA2 Zn2 110.45(6) -1_566 . -1_676 N Nb1 BA2 O1 90.80(7) -1_566 . 1_566 N Nb1 BA2 O1 36.36(4) -1_566 . 2_556 N Nb1 BA2 O1 90.80(7) -1_566 . 3_666 N Nb1 BA2 Nb1 110.45(6) -1_666 . -1_676 N Nb1 BA2 Zn2 108.48(7) -1_666 . 1_555 N Nb1 BA2 Zn2 71.52(7) -1_666 . 1_556 N Nb1 BA2 Zn2 110.45(6) -1_666 . -1_566 N Nb1 BA2 Zn2 0.0 -1_666 . -1_666 N Nb1 BA2 Zn2 110.45(6) -1_666 . -1_676 N Nb1 BA2 O1 90.80(7) -1_666 . 1_566 N Nb1 BA2 O1 90.80(7) -1_666 . 2_556 N Nb1 BA2 O1 36.36(4) -1_666 . 3_666 N Nb1 BA2 Zn2 108.48(7) -1_676 . 1_555 N Nb1 BA2 Zn2 71.52(7) -1_676 . 1_556 N Nb1 BA2 Zn2 110.45(6) -1_676 . -1_566 N Nb1 BA2 Zn2 110.45(6) -1_676 . -1_666 N Nb1 BA2 Zn2 0.0 -1_676 . -1_676 N Nb1 BA2 O1 36.36(4) -1_676 . 1_566 N Nb1 BA2 O1 90.80(7) -1_676 . 2_556 N Nb1 BA2 O1 90.80(7) -1_676 . 3_666 N Zn2 BA2 Zn2 180.0 1_555 . 1_556 N Zn2 BA2 Zn2 108.48(7) 1_555 . -1_566 N Zn2 BA2 Zn2 108.48(7) 1_555 . -1_666 N Zn2 BA2 Zn2 108.48(7) 1_555 . -1_676 N Zn2 BA2 O1 144.838(30) 1_555 . 1_566 N Zn2 BA2 O1 144.838(30) 1_555 . 2_556 N Zn2 BA2 O1 144.838(30) 1_555 . 3_666 N Zn2 BA2 Zn2 71.52(7) 1_556 . -1_566 N Zn2 BA2 Zn2 71.52(7) 1_556 . -1_666 N Zn2 BA2 Zn2 71.52(7) 1_556 . -1_676 N Zn2 BA2 O1 35.162(30) 1_556 . 1_566 N Zn2 BA2 O1 35.162(30) 1_556 . 2_556 N Zn2 BA2 O1 35.162(30) 1_556 . 3_666 N Zn2 BA2 Zn2 110.45(6) -1_566 . -1_666 N Zn2 BA2 Zn2 110.45(6) -1_566 . -1_676 N Zn2 BA2 O1 90.80(7) -1_566 . 1_566 N Zn2 BA2 O1 36.36(4) -1_566 . 2_556 N Zn2 BA2 O1 90.80(7) -1_566 . 3_666 N Zn2 BA2 Zn2 110.45(6) -1_666 . -1_676 N Zn2 BA2 O1 90.80(7) -1_666 . 1_566 N Zn2 BA2 O1 90.80(7) -1_666 . 2_556 N Zn2 BA2 O1 36.36(4) -1_666 . 3_666 N Zn2 BA2 O1 36.36(4) -1_676 . 1_566 N Zn2 BA2 O1 90.80(7) -1_676 . 2_556 N Zn2 BA2 O1 90.80(7) -1_676 . 3_666 N O1 BA2 O1 59.83(5) 1_566 . 2_556 N O1 BA2 O1 59.83(5) 1_566 . 3_666 N O1 BA2 O1 59.83(5) 2_556 . 3_666 N BA2 BA1 BA2 89.85(4) 1_444 . 1_544 N BA2 BA1 BA2 89.85(4) 1_444 . 1_554 N BA2 BA1 BA2 90.15(4) 1_444 . -1_556 N BA2 BA1 BA2 90.15(4) 1_444 . -1_566 N BA2 BA1 BA2 180.0 1_444 . -1_666 N BA2 BA1 ZN1 54.633(30) 1_444 . 1_554 N BA2 BA1 ZN1 125.367(30) 1_444 . 1_555 N BA2 BA1 Nb2 54.633(30) 1_444 . 1_554 N BA2 BA1 Nb2 125.367(30) 1_444 . 1_555 N BA2 BA1 Nb1 55.96(4) 1_444 . 1_445 N BA2 BA1 Nb1 125.819(18) 1_444 . 1_545 N BA2 BA1 Nb1 125.819(18) 1_444 . 1_555 N BA2 BA1 Nb1 54.181(18) 1_444 . -1_555 N BA2 BA1 Nb1 54.181(18) 1_444 . -1_565 N BA2 BA1 Nb1 124.04(4) 1_444 . -1_665 N BA2 BA1 Zn2 55.96(4) 1_444 . 1_445 N BA2 BA1 Zn2 125.819(18) 1_444 . 1_545 N BA2 BA1 Zn2 125.819(18) 1_444 . 1_555 N BA2 BA1 Zn2 54.181(18) 1_444 . -1_555 N BA2 BA1 Zn2 54.181(18) 1_444 . -1_565 N BA2 BA1 Zn2 124.04(4) 1_444 . -1_665 N BA2 BA1 O1 45.073(21) 1_444 . 1_455 N BA2 BA1 O1 134.927(21) 1_444 . 1_555 N BA2 BA1 O1 90.0 1_444 . 2_545 N BA2 BA1 BA2 89.85(4) 1_544 . 1_554 N BA2 BA1 BA2 90.15(4) 1_544 . -1_556 N BA2 BA1 BA2 179.9657 1_544 . -1_566 N BA2 BA1 BA2 90.15(4) 1_544 . -1_666 N BA2 BA1 ZN1 54.633(30) 1_544 . 1_554 N BA2 BA1 ZN1 125.367(30) 1_544 . 1_555 N BA2 BA1 Nb2 54.633(30) 1_544 . 1_554 N BA2 BA1 Nb2 125.367(30) 1_544 . 1_555 N BA2 BA1 Nb1 125.819(18) 1_544 . 1_445 N BA2 BA1 Nb1 55.96(4) 1_544 . 1_545 N BA2 BA1 Nb1 125.819(18) 1_544 . 1_555 N BA2 BA1 Nb1 54.181(18) 1_544 . -1_555 N BA2 BA1 Nb1 124.04(4) 1_544 . -1_565 N BA2 BA1 Nb1 54.181(18) 1_544 . -1_665 N BA2 BA1 Zn2 125.819(18) 1_544 . 1_445 N BA2 BA1 Zn2 55.96(4) 1_544 . 1_545 N BA2 BA1 Zn2 125.819(18) 1_544 . 1_555 N BA2 BA1 Zn2 54.181(18) 1_544 . -1_555 N BA2 BA1 Zn2 124.04(4) 1_544 . -1_565 N BA2 BA1 Zn2 54.181(18) 1_544 . -1_665 N BA2 BA1 O1 134.927(21) 1_544 . 1_455 N BA2 BA1 O1 45.073(21) 1_544 . 1_555 N BA2 BA1 O1 45.073(21) 1_544 . 2_545 N BA2 BA1 BA2 180.0 1_554 . -1_556 N BA2 BA1 BA2 90.15(4) 1_554 . -1_566 N BA2 BA1 BA2 90.15(4) 1_554 . -1_666 N BA2 BA1 ZN1 54.633(30) 1_554 . 1_554 N BA2 BA1 ZN1 125.367(30) 1_554 . 1_555 N BA2 BA1 Nb2 54.633(30) 1_554 . 1_554 N BA2 BA1 Nb2 125.367(30) 1_554 . 1_555 N BA2 BA1 Nb1 125.819(18) 1_554 . 1_445 N BA2 BA1 Nb1 125.819(18) 1_554 . 1_545 N BA2 BA1 Nb1 55.96(4) 1_554 . 1_555 N BA2 BA1 Nb1 124.04(4) 1_554 . -1_555 N BA2 BA1 Nb1 54.181(18) 1_554 . -1_565 N BA2 BA1 Nb1 54.181(18) 1_554 . -1_665 N BA2 BA1 Zn2 125.819(18) 1_554 . 1_445 N BA2 BA1 Zn2 125.819(18) 1_554 . 1_545 N BA2 BA1 Zn2 55.96(4) 1_554 . 1_555 N BA2 BA1 Zn2 124.04(4) 1_554 . -1_555 N BA2 BA1 Zn2 54.181(18) 1_554 . -1_565 N BA2 BA1 Zn2 54.181(18) 1_554 . -1_665 N BA2 BA1 O1 89.9999 1_554 . 1_455 N BA2 BA1 O1 90.0 1_554 . 1_555 N BA2 BA1 O1 134.927(21) 1_554 . 2_545 N BA2 BA1 BA2 89.85(4) -1_556 . -1_566 N BA2 BA1 BA2 89.85(4) -1_556 . -1_666 N BA2 BA1 ZN1 125.367(30) -1_556 . 1_554 N BA2 BA1 ZN1 54.633(30) -1_556 . 1_555 N BA2 BA1 Nb2 125.367(30) -1_556 . 1_554 N BA2 BA1 Nb2 54.633(30) -1_556 . 1_555 N BA2 BA1 Nb1 54.181(18) -1_556 . 1_445 N BA2 BA1 Nb1 54.181(18) -1_556 . 1_545 N BA2 BA1 Nb1 124.04(4) -1_556 . 1_555 N BA2 BA1 Nb1 55.96(4) -1_556 . -1_555 N BA2 BA1 Nb1 125.819(18) -1_556 . -1_565 N BA2 BA1 Nb1 125.819(18) -1_556 . -1_665 N BA2 BA1 Zn2 54.181(18) -1_556 . 1_445 N BA2 BA1 Zn2 54.181(18) -1_556 . 1_545 N BA2 BA1 Zn2 124.04(4) -1_556 . 1_555 N BA2 BA1 Zn2 55.96(4) -1_556 . -1_555 N BA2 BA1 Zn2 125.819(18) -1_556 . -1_565 N BA2 BA1 Zn2 125.819(18) -1_556 . -1_665 N BA2 BA1 O1 90.0 -1_556 . 1_455 N BA2 BA1 O1 89.9999 -1_556 . 1_555 N BA2 BA1 O1 45.073(21) -1_556 . 2_545 N BA2 BA1 BA2 89.85(4) -1_566 . -1_666 N BA2 BA1 ZN1 125.367(30) -1_566 . 1_554 N BA2 BA1 ZN1 54.633(30) -1_566 . 1_555 N BA2 BA1 Nb2 125.367(30) -1_566 . 1_554 N BA2 BA1 Nb2 54.633(30) -1_566 . 1_555 N BA2 BA1 Nb1 54.181(18) -1_566 . 1_445 N BA2 BA1 Nb1 124.04(4) -1_566 . 1_545 N BA2 BA1 Nb1 54.181(18) -1_566 . 1_555 N BA2 BA1 Nb1 125.819(18) -1_566 . -1_555 N BA2 BA1 Nb1 55.96(4) -1_566 . -1_565 N BA2 BA1 Nb1 125.819(18) -1_566 . -1_665 N BA2 BA1 Zn2 54.181(18) -1_566 . 1_445 N BA2 BA1 Zn2 124.04(4) -1_566 . 1_545 N BA2 BA1 Zn2 54.181(18) -1_566 . 1_555 N BA2 BA1 Zn2 125.819(18) -1_566 . -1_555 N BA2 BA1 Zn2 55.96(4) -1_566 . -1_565 N BA2 BA1 Zn2 125.819(18) -1_566 . -1_665 N BA2 BA1 O1 45.073(21) -1_566 . 1_455 N BA2 BA1 O1 134.927(21) -1_566 . 1_555 N BA2 BA1 O1 134.927(21) -1_566 . 2_545 N BA2 BA1 ZN1 125.367(30) -1_666 . 1_554 N BA2 BA1 ZN1 54.633(30) -1_666 . 1_555 N BA2 BA1 Nb2 125.367(30) -1_666 . 1_554 N BA2 BA1 Nb2 54.633(30) -1_666 . 1_555 N BA2 BA1 Nb1 124.04(4) -1_666 . 1_445 N BA2 BA1 Nb1 54.181(18) -1_666 . 1_545 N BA2 BA1 Nb1 54.181(18) -1_666 . 1_555 N BA2 BA1 Nb1 125.819(18) -1_666 . -1_555 N BA2 BA1 Nb1 125.819(18) -1_666 . -1_565 N BA2 BA1 Nb1 55.96(4) -1_666 . -1_665 N BA2 BA1 Zn2 124.04(4) -1_666 . 1_445 N BA2 BA1 Zn2 54.181(18) -1_666 . 1_545 N BA2 BA1 Zn2 54.181(18) -1_666 . 1_555 N BA2 BA1 Zn2 125.819(18) -1_666 . -1_555 N BA2 BA1 Zn2 125.819(18) -1_666 . -1_565 N BA2 BA1 Zn2 55.96(4) -1_666 . -1_665 N BA2 BA1 O1 134.927(21) -1_666 . 1_455 N BA2 BA1 O1 45.073(21) -1_666 . 1_555 N BA2 BA1 O1 90.0 -1_666 . 2_545 N ZN1 BA1 ZN1 180.0 1_554 . 1_555 N ZN1 BA1 Nb2 0.0 1_554 . 1_554 N ZN1 BA1 Nb2 180.0 1_554 . 1_555 N ZN1 BA1 Nb1 110.59(4) 1_554 . 1_445 N ZN1 BA1 Nb1 110.59(4) 1_554 . 1_545 N ZN1 BA1 Nb1 110.59(4) 1_554 . 1_555 N ZN1 BA1 Nb1 69.41(4) 1_554 . -1_555 N ZN1 BA1 Nb1 69.41(4) 1_554 . -1_565 N ZN1 BA1 Nb1 69.41(4) 1_554 . -1_665 N ZN1 BA1 Zn2 110.59(4) 1_554 . 1_445 N ZN1 BA1 Zn2 110.59(4) 1_554 . 1_545 N ZN1 BA1 Zn2 110.59(4) 1_554 . 1_555 N ZN1 BA1 Zn2 69.41(4) 1_554 . -1_555 N ZN1 BA1 Zn2 69.41(4) 1_554 . -1_565 N ZN1 BA1 Zn2 69.41(4) 1_554 . -1_665 N ZN1 BA1 O1 90.0 1_554 . 1_455 N ZN1 BA1 O1 90.0 1_554 . 1_555 N ZN1 BA1 O1 90.0 1_554 . 2_545 N ZN1 BA1 Nb2 180.0 1_555 . 1_554 N ZN1 BA1 Nb2 0.0 1_555 . 1_555 N ZN1 BA1 Nb1 69.41(4) 1_555 . 1_445 N ZN1 BA1 Nb1 69.41(4) 1_555 . 1_545 N ZN1 BA1 Nb1 69.41(4) 1_555 . 1_555 N ZN1 BA1 Nb1 110.59(4) 1_555 . -1_555 N ZN1 BA1 Nb1 110.59(4) 1_555 . -1_565 N ZN1 BA1 Nb1 110.59(4) 1_555 . -1_665 N ZN1 BA1 Zn2 69.41(4) 1_555 . 1_445 N ZN1 BA1 Zn2 69.41(4) 1_555 . 1_545 N ZN1 BA1 Zn2 69.41(4) 1_555 . 1_555 N ZN1 BA1 Zn2 110.59(4) 1_555 . -1_555 N ZN1 BA1 Zn2 110.59(4) 1_555 . -1_565 N ZN1 BA1 Zn2 110.59(4) 1_555 . -1_665 N ZN1 BA1 O1 90.0 1_555 . 1_455 N ZN1 BA1 O1 90.0 1_555 . 1_555 N ZN1 BA1 O1 90.0 1_555 . 2_545 N Nb2 BA1 Nb2 180.0 1_554 . 1_555 N Nb2 BA1 Nb1 110.59(4) 1_554 . 1_445 N Nb2 BA1 Nb1 110.59(4) 1_554 . 1_545 N Nb2 BA1 Nb1 110.59(4) 1_554 . 1_555 N Nb2 BA1 Nb1 69.41(4) 1_554 . -1_555 N Nb2 BA1 Nb1 69.41(4) 1_554 . -1_565 N Nb2 BA1 Nb1 69.41(4) 1_554 . -1_665 N Nb2 BA1 Zn2 110.59(4) 1_554 . 1_445 N Nb2 BA1 Zn2 110.59(4) 1_554 . 1_545 N Nb2 BA1 Zn2 110.59(4) 1_554 . 1_555 N Nb2 BA1 Zn2 69.41(4) 1_554 . -1_555 N Nb2 BA1 Zn2 69.41(4) 1_554 . -1_565 N Nb2 BA1 Zn2 69.41(4) 1_554 . -1_665 N Nb2 BA1 O1 90.0 1_554 . 1_455 N Nb2 BA1 O1 90.0 1_554 . 1_555 N Nb2 BA1 O1 90.0 1_554 . 2_545 N Nb2 BA1 Nb1 69.41(4) 1_555 . 1_445 N Nb2 BA1 Nb1 69.41(4) 1_555 . 1_545 N Nb2 BA1 Nb1 69.41(4) 1_555 . 1_555 N Nb2 BA1 Nb1 110.59(4) 1_555 . -1_555 N Nb2 BA1 Nb1 110.59(4) 1_555 . -1_565 N Nb2 BA1 Nb1 110.59(4) 1_555 . -1_665 N Nb2 BA1 Zn2 69.41(4) 1_555 . 1_445 N Nb2 BA1 Zn2 69.41(4) 1_555 . 1_545 N Nb2 BA1 Zn2 69.41(4) 1_555 . 1_555 N Nb2 BA1 Zn2 110.59(4) 1_555 . -1_555 N Nb2 BA1 Zn2 110.59(4) 1_555 . -1_565 N Nb2 BA1 Zn2 110.59(4) 1_555 . -1_665 N Nb2 BA1 O1 90.0 1_555 . 1_455 N Nb2 BA1 O1 90.0 1_555 . 1_555 N Nb2 BA1 O1 90.0 1_555 . 2_545 N Nb1 BA1 Nb1 108.33(4) 1_445 . 1_545 N Nb1 BA1 Nb1 108.33(4) 1_445 . 1_555 N Nb1 BA1 Nb1 71.67(4) 1_445 . -1_555 N Nb1 BA1 Nb1 71.67(4) 1_445 . -1_565 N Nb1 BA1 Nb1 179.9604 1_445 . -1_665 N Nb1 BA1 Zn2 0.0 1_445 . 1_445 N Nb1 BA1 Zn2 108.33(4) 1_445 . 1_545 N Nb1 BA1 Zn2 108.33(4) 1_445 . 1_555 N Nb1 BA1 Zn2 71.67(4) 1_445 . -1_555 N Nb1 BA1 Zn2 71.67(4) 1_445 . -1_565 N Nb1 BA1 Zn2 179.9604 1_445 . -1_665 N Nb1 BA1 O1 35.834(19) 1_445 . 1_455 N Nb1 BA1 O1 144.166(19) 1_445 . 1_555 N Nb1 BA1 O1 90.0 1_445 . 2_545 N Nb1 BA1 Nb1 108.33(4) 1_545 . 1_555 N Nb1 BA1 Nb1 71.67(4) 1_545 . -1_555 N Nb1 BA1 Nb1 179.9802 1_545 . -1_565 N Nb1 BA1 Nb1 71.67(4) 1_545 . -1_665 N Nb1 BA1 Zn2 108.33(4) 1_545 . 1_445 N Nb1 BA1 Zn2 0.0 1_545 . 1_545 N Nb1 BA1 Zn2 108.33(4) 1_545 . 1_555 N Nb1 BA1 Zn2 71.67(4) 1_545 . -1_555 N Nb1 BA1 Zn2 179.9802 1_545 . -1_565 N Nb1 BA1 Zn2 71.67(4) 1_545 . -1_665 N Nb1 BA1 O1 144.165(19) 1_545 . 1_455 N Nb1 BA1 O1 35.834(19) 1_545 . 1_555 N Nb1 BA1 O1 35.834(19) 1_545 . 2_545 N Nb1 BA1 Nb1 180.0 1_555 . -1_555 N Nb1 BA1 Nb1 71.67(4) 1_555 . -1_565 N Nb1 BA1 Nb1 71.67(4) 1_555 . -1_665 N Nb1 BA1 Zn2 108.33(4) 1_555 . 1_445 N Nb1 BA1 Zn2 108.33(4) 1_555 . 1_545 N Nb1 BA1 Zn2 0.0 1_555 . 1_555 N Nb1 BA1 Zn2 180.0 1_555 . -1_555 N Nb1 BA1 Zn2 71.67(4) 1_555 . -1_565 N Nb1 BA1 Zn2 71.67(4) 1_555 . -1_665 N Nb1 BA1 O1 89.9999 1_555 . 1_455 N Nb1 BA1 O1 90.0 1_555 . 1_555 N Nb1 BA1 O1 144.166(19) 1_555 . 2_545 N Nb1 BA1 Nb1 108.33(4) -1_555 . -1_565 N Nb1 BA1 Nb1 108.33(4) -1_555 . -1_665 N Nb1 BA1 Zn2 71.67(4) -1_555 . 1_445 N Nb1 BA1 Zn2 71.67(4) -1_555 . 1_545 N Nb1 BA1 Zn2 180.0 -1_555 . 1_555 N Nb1 BA1 Zn2 0.0 -1_555 . -1_555 N Nb1 BA1 Zn2 108.33(4) -1_555 . -1_565 N Nb1 BA1 Zn2 108.33(4) -1_555 . -1_665 N Nb1 BA1 O1 90.0 -1_555 . 1_455 N Nb1 BA1 O1 89.9999 -1_555 . 1_555 N Nb1 BA1 O1 35.834(19) -1_555 . 2_545 N Nb1 BA1 Nb1 108.33(4) -1_565 . -1_665 N Nb1 BA1 Zn2 71.67(4) -1_565 . 1_445 N Nb1 BA1 Zn2 179.9802 -1_565 . 1_545 N Nb1 BA1 Zn2 71.67(4) -1_565 . 1_555 N Nb1 BA1 Zn2 108.33(4) -1_565 . -1_555 N Nb1 BA1 Zn2 0.0 -1_565 . -1_565 N Nb1 BA1 Zn2 108.33(4) -1_565 . -1_665 N Nb1 BA1 O1 35.834(19) -1_565 . 1_455 N Nb1 BA1 O1 144.165(19) -1_565 . 1_555 N Nb1 BA1 O1 144.165(19) -1_565 . 2_545 N Nb1 BA1 Zn2 179.9604 -1_665 . 1_445 N Nb1 BA1 Zn2 71.67(4) -1_665 . 1_545 N Nb1 BA1 Zn2 71.67(4) -1_665 . 1_555 N Nb1 BA1 Zn2 108.33(4) -1_665 . -1_555 N Nb1 BA1 Zn2 108.33(4) -1_665 . -1_565 N Nb1 BA1 Zn2 0.0 -1_665 . -1_665 N Nb1 BA1 O1 144.166(19) -1_665 . 1_455 N Nb1 BA1 O1 35.834(19) -1_665 . 1_555 N Nb1 BA1 O1 89.9999 -1_665 . 2_545 N Zn2 BA1 Zn2 108.33(4) 1_445 . 1_545 N Zn2 BA1 Zn2 108.33(4) 1_445 . 1_555 N Zn2 BA1 Zn2 71.67(4) 1_445 . -1_555 N Zn2 BA1 Zn2 71.67(4) 1_445 . -1_565 N Zn2 BA1 Zn2 179.9604 1_445 . -1_665 N Zn2 BA1 O1 35.834(19) 1_445 . 1_455 N Zn2 BA1 O1 144.166(19) 1_445 . 1_555 N Zn2 BA1 O1 90.0 1_445 . 2_545 N Zn2 BA1 Zn2 108.33(4) 1_545 . 1_555 N Zn2 BA1 Zn2 71.67(4) 1_545 . -1_555 N Zn2 BA1 Zn2 179.9802 1_545 . -1_565 N Zn2 BA1 Zn2 71.67(4) 1_545 . -1_665 N Zn2 BA1 O1 144.165(19) 1_545 . 1_455 N Zn2 BA1 O1 35.834(19) 1_545 . 1_555 N Zn2 BA1 O1 35.834(19) 1_545 . 2_545 N Zn2 BA1 Zn2 180.0 1_555 . -1_555 N Zn2 BA1 Zn2 71.67(4) 1_555 . -1_565 N Zn2 BA1 Zn2 71.67(4) 1_555 . -1_665 N Zn2 BA1 O1 89.9999 1_555 . 1_455 N Zn2 BA1 O1 90.0 1_555 . 1_555 N Zn2 BA1 O1 144.166(19) 1_555 . 2_545 N Zn2 BA1 Zn2 108.33(4) -1_555 . -1_565 N Zn2 BA1 Zn2 108.33(4) -1_555 . -1_665 N Zn2 BA1 O1 90.0 -1_555 . 1_455 N Zn2 BA1 O1 89.9999 -1_555 . 1_555 N Zn2 BA1 O1 35.834(19) -1_555 . 2_545 N Zn2 BA1 Zn2 108.33(4) -1_565 . -1_665 N Zn2 BA1 O1 35.834(19) -1_565 . 1_455 N Zn2 BA1 O1 144.165(19) -1_565 . 1_555 N Zn2 BA1 O1 144.165(19) -1_565 . 2_545 N Zn2 BA1 O1 144.166(19) -1_665 . 1_455 N Zn2 BA1 O1 35.834(19) -1_665 . 1_555 N Zn2 BA1 O1 89.9999 -1_665 . 2_545 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_555 . 2_545 N BA2 ZN1 BA2 109.49(4) 1_445 . 1_545 N BA2 ZN1 BA2 109.49(4) 1_445 . 1_555 N BA2 ZN1 BA2 70.51(4) 1_445 . -1_556 N BA2 ZN1 BA2 70.51(4) 1_445 . -1_566 N BA2 ZN1 BA2 179.972 1_445 . -1_666 N BA2 ZN1 BA1 109.45(4) 1_445 . 1_555 N BA2 ZN1 BA1 70.55(4) 1_445 . 1_556 N BA2 ZN1 O2 125.254(21) 1_445 . 1_555 N BA2 ZN1 O2 55.31(4) 1_445 . 2_555 N BA2 ZN1 O2 125.253(21) 1_445 . 3_555 N BA2 ZN1 O2 54.746(21) 1_445 . -1_556 N BA2 ZN1 O2 124.69(4) 1_445 . -2_556 N BA2 ZN1 O2 54.747(21) 1_445 . -3_556 N BA2 ZN1 BA2 109.49(4) 1_545 . 1_555 N BA2 ZN1 BA2 70.51(4) 1_545 . -1_556 N BA2 ZN1 BA2 180.0 1_545 . -1_566 N BA2 ZN1 BA2 70.51(4) 1_545 . -1_666 N BA2 ZN1 BA1 109.45(4) 1_545 . 1_555 N BA2 ZN1 BA1 70.55(4) 1_545 . 1_556 N BA2 ZN1 O2 125.253(21) 1_545 . 1_555 N BA2 ZN1 O2 125.254(21) 1_545 . 2_555 N BA2 ZN1 O2 55.31(4) 1_545 . 3_555 N BA2 ZN1 O2 54.747(21) 1_545 . -1_556 N BA2 ZN1 O2 54.746(21) 1_545 . -2_556 N BA2 ZN1 O2 124.69(4) 1_545 . -3_556 N BA2 ZN1 BA2 179.9802 1_555 . -1_556 N BA2 ZN1 BA2 70.51(4) 1_555 . -1_566 N BA2 ZN1 BA2 70.51(4) 1_555 . -1_666 N BA2 ZN1 BA1 109.45(4) 1_555 . 1_555 N BA2 ZN1 BA1 70.55(4) 1_555 . 1_556 N BA2 ZN1 O2 55.31(4) 1_555 . 1_555 N BA2 ZN1 O2 125.253(21) 1_555 . 2_555 N BA2 ZN1 O2 125.254(21) 1_555 . 3_555 N BA2 ZN1 O2 124.69(4) 1_555 . -1_556 N BA2 ZN1 O2 54.747(21) 1_555 . -2_556 N BA2 ZN1 O2 54.746(21) 1_555 . -3_556 N BA2 ZN1 BA2 109.49(4) -1_556 . -1_566 N BA2 ZN1 BA2 109.49(4) -1_556 . -1_666 N BA2 ZN1 BA1 70.55(4) -1_556 . 1_555 N BA2 ZN1 BA1 109.45(4) -1_556 . 1_556 N BA2 ZN1 O2 124.69(4) -1_556 . 1_555 N BA2 ZN1 O2 54.747(21) -1_556 . 2_555 N BA2 ZN1 O2 54.746(21) -1_556 . 3_555 N BA2 ZN1 O2 55.31(4) -1_556 . -1_556 N BA2 ZN1 O2 125.253(21) -1_556 . -2_556 N BA2 ZN1 O2 125.254(21) -1_556 . -3_556 N BA2 ZN1 BA2 109.49(4) -1_566 . -1_666 N BA2 ZN1 BA1 70.55(4) -1_566 . 1_555 N BA2 ZN1 BA1 109.45(4) -1_566 . 1_556 N BA2 ZN1 O2 54.747(21) -1_566 . 1_555 N BA2 ZN1 O2 54.746(21) -1_566 . 2_555 N BA2 ZN1 O2 124.69(4) -1_566 . 3_555 N BA2 ZN1 O2 125.253(21) -1_566 . -1_556 N BA2 ZN1 O2 125.254(21) -1_566 . -2_556 N BA2 ZN1 O2 55.31(4) -1_566 . -3_556 N BA2 ZN1 BA1 70.55(4) -1_666 . 1_555 N BA2 ZN1 BA1 109.45(4) -1_666 . 1_556 N BA2 ZN1 O2 54.746(21) -1_666 . 1_555 N BA2 ZN1 O2 124.69(4) -1_666 . 2_555 N BA2 ZN1 O2 54.747(21) -1_666 . 3_555 N BA2 ZN1 O2 125.254(21) -1_666 . -1_556 N BA2 ZN1 O2 55.31(4) -1_666 . -2_556 N BA2 ZN1 O2 125.253(21) -1_666 . -3_556 N BA1 ZN1 BA1 180.0 1_555 . 1_556 N BA1 ZN1 O2 54.14(4) 1_555 . 1_555 N BA1 ZN1 O2 54.14(4) 1_555 . 2_555 N BA1 ZN1 O2 54.14(4) 1_555 . 3_555 N BA1 ZN1 O2 125.86(4) 1_555 . -1_556 N BA1 ZN1 O2 125.86(4) 1_555 . -2_556 N BA1 ZN1 O2 125.86(4) 1_555 . -3_556 N BA1 ZN1 O2 125.86(4) 1_556 . 1_555 N BA1 ZN1 O2 125.86(4) 1_556 . 2_555 N BA1 ZN1 O2 125.86(4) 1_556 . 3_555 N BA1 ZN1 O2 54.14(4) 1_556 . -1_556 N BA1 ZN1 O2 54.14(4) 1_556 . -2_556 N BA1 ZN1 O2 54.14(4) 1_556 . -3_556 N O2 ZN1 O2 89.15(6) 1_555 . 2_555 N O2 ZN1 O2 89.15(6) 1_555 . 3_555 N O2 ZN1 O2 179.972 1_555 . -1_556 N O2 ZN1 O2 90.85(6) 1_555 . -2_556 N O2 ZN1 O2 90.85(6) 1_555 . -3_556 N O2 ZN1 O2 89.15(6) 2_555 . 3_555 N O2 ZN1 O2 90.85(6) 2_555 . -1_556 N O2 ZN1 O2 180.0 2_555 . -2_556 N O2 ZN1 O2 90.85(6) 2_555 . -3_556 N O2 ZN1 O2 90.85(6) 3_555 . -1_556 N O2 ZN1 O2 90.85(6) 3_555 . -2_556 N O2 ZN1 O2 180.0 3_555 . -3_556 N O2 ZN1 O2 89.15(6) -1_556 . -2_556 N O2 ZN1 O2 89.15(6) -1_556 . -3_556 N O2 ZN1 O2 89.15(6) -2_556 . -3_556 N BA2 Nb2 BA2 109.49(4) 1_445 . 1_545 N BA2 Nb2 BA2 109.49(4) 1_445 . 1_555 N BA2 Nb2 BA2 70.51(4) 1_445 . -1_556 N BA2 Nb2 BA2 70.51(4) 1_445 . -1_566 N BA2 Nb2 BA2 179.972 1_445 . -1_666 N BA2 Nb2 BA1 109.45(4) 1_445 . 1_555 N BA2 Nb2 BA1 70.55(4) 1_445 . 1_556 N BA2 Nb2 O2 125.254(21) 1_445 . 1_555 N BA2 Nb2 O2 55.31(4) 1_445 . 2_555 N BA2 Nb2 O2 125.253(21) 1_445 . 3_555 N BA2 Nb2 O2 54.746(21) 1_445 . -1_556 N BA2 Nb2 O2 124.69(4) 1_445 . -2_556 N BA2 Nb2 O2 54.747(21) 1_445 . -3_556 N BA2 Nb2 BA2 109.49(4) 1_545 . 1_555 N BA2 Nb2 BA2 70.51(4) 1_545 . -1_556 N BA2 Nb2 BA2 180.0 1_545 . -1_566 N BA2 Nb2 BA2 70.51(4) 1_545 . -1_666 N BA2 Nb2 BA1 109.45(4) 1_545 . 1_555 N BA2 Nb2 BA1 70.55(4) 1_545 . 1_556 N BA2 Nb2 O2 125.253(21) 1_545 . 1_555 N BA2 Nb2 O2 125.254(21) 1_545 . 2_555 N BA2 Nb2 O2 55.31(4) 1_545 . 3_555 N BA2 Nb2 O2 54.747(21) 1_545 . -1_556 N BA2 Nb2 O2 54.746(21) 1_545 . -2_556 N BA2 Nb2 O2 124.69(4) 1_545 . -3_556 N BA2 Nb2 BA2 179.9802 1_555 . -1_556 N BA2 Nb2 BA2 70.51(4) 1_555 . -1_566 N BA2 Nb2 BA2 70.51(4) 1_555 . -1_666 N BA2 Nb2 BA1 109.45(4) 1_555 . 1_555 N BA2 Nb2 BA1 70.55(4) 1_555 . 1_556 N BA2 Nb2 O2 55.31(4) 1_555 . 1_555 N BA2 Nb2 O2 125.253(21) 1_555 . 2_555 N BA2 Nb2 O2 125.254(21) 1_555 . 3_555 N BA2 Nb2 O2 124.69(4) 1_555 . -1_556 N BA2 Nb2 O2 54.747(21) 1_555 . -2_556 N BA2 Nb2 O2 54.746(21) 1_555 . -3_556 N BA2 Nb2 BA2 109.49(4) -1_556 . -1_566 N BA2 Nb2 BA2 109.49(4) -1_556 . -1_666 N BA2 Nb2 BA1 70.55(4) -1_556 . 1_555 N BA2 Nb2 BA1 109.45(4) -1_556 . 1_556 N BA2 Nb2 O2 124.69(4) -1_556 . 1_555 N BA2 Nb2 O2 54.747(21) -1_556 . 2_555 N BA2 Nb2 O2 54.746(21) -1_556 . 3_555 N BA2 Nb2 O2 55.31(4) -1_556 . -1_556 N BA2 Nb2 O2 125.253(21) -1_556 . -2_556 N BA2 Nb2 O2 125.254(21) -1_556 . -3_556 N BA2 Nb2 BA2 109.49(4) -1_566 . -1_666 N BA2 Nb2 BA1 70.55(4) -1_566 . 1_555 N BA2 Nb2 BA1 109.45(4) -1_566 . 1_556 N BA2 Nb2 O2 54.747(21) -1_566 . 1_555 N BA2 Nb2 O2 54.746(21) -1_566 . 2_555 N BA2 Nb2 O2 124.69(4) -1_566 . 3_555 N BA2 Nb2 O2 125.253(21) -1_566 . -1_556 N BA2 Nb2 O2 125.254(21) -1_566 . -2_556 N BA2 Nb2 O2 55.31(4) -1_566 . -3_556 N BA2 Nb2 BA1 70.55(4) -1_666 . 1_555 N BA2 Nb2 BA1 109.45(4) -1_666 . 1_556 N BA2 Nb2 O2 54.746(21) -1_666 . 1_555 N BA2 Nb2 O2 124.69(4) -1_666 . 2_555 N BA2 Nb2 O2 54.747(21) -1_666 . 3_555 N BA2 Nb2 O2 125.254(21) -1_666 . -1_556 N BA2 Nb2 O2 55.31(4) -1_666 . -2_556 N BA2 Nb2 O2 125.253(21) -1_666 . -3_556 N BA1 Nb2 BA1 180.0 1_555 . 1_556 N BA1 Nb2 O2 54.14(4) 1_555 . 1_555 N BA1 Nb2 O2 54.14(4) 1_555 . 2_555 N BA1 Nb2 O2 54.14(4) 1_555 . 3_555 N BA1 Nb2 O2 125.86(4) 1_555 . -1_556 N BA1 Nb2 O2 125.86(4) 1_555 . -2_556 N BA1 Nb2 O2 125.86(4) 1_555 . -3_556 N BA1 Nb2 O2 125.86(4) 1_556 . 1_555 N BA1 Nb2 O2 125.86(4) 1_556 . 2_555 N BA1 Nb2 O2 125.86(4) 1_556 . 3_555 N BA1 Nb2 O2 54.14(4) 1_556 . -1_556 N BA1 Nb2 O2 54.14(4) 1_556 . -2_556 N BA1 Nb2 O2 54.14(4) 1_556 . -3_556 N O2 Nb2 O2 89.15(6) 1_555 . 2_555 N O2 Nb2 O2 89.15(6) 1_555 . 3_555 N O2 Nb2 O2 179.972 1_555 . -1_556 N O2 Nb2 O2 90.85(6) 1_555 . -2_556 N O2 Nb2 O2 90.85(6) 1_555 . -3_556 N O2 Nb2 O2 89.15(6) 2_555 . 3_555 N O2 Nb2 O2 90.85(6) 2_555 . -1_556 N O2 Nb2 O2 180.0 2_555 . -2_556 N O2 Nb2 O2 90.85(6) 2_555 . -3_556 N O2 Nb2 O2 90.85(6) 3_555 . -1_556 N O2 Nb2 O2 90.85(6) 3_555 . -2_556 N O2 Nb2 O2 180.0 3_555 . -3_556 N O2 Nb2 O2 89.15(6) -1_556 . -2_556 N O2 Nb2 O2 89.15(6) -1_556 . -3_556 N O2 Nb2 O2 89.15(6) -2_556 . -3_556 N BA2 Nb1 BA2 180.0 1_554 . 1_555 N BA2 Nb1 BA2 108.48(7) 1_554 . -1_566 N BA2 Nb1 BA2 108.48(7) 1_554 . -1_666 N BA2 Nb1 BA2 108.48(7) 1_554 . -1_676 N BA2 Nb1 BA1 69.41(4) 1_554 . 1_555 N BA2 Nb1 BA1 69.41(4) 1_554 . 1_565 N BA2 Nb1 BA1 69.41(4) 1_554 . 1_665 N BA2 Nb1 O1 53.08(5) 1_554 . 1_565 N BA2 Nb1 O1 53.08(5) 1_554 . 2_555 N BA2 Nb1 O1 53.08(5) 1_554 . 3_665 N BA2 Nb1 O2 123.02(5) 1_554 . 1_555 N BA2 Nb1 O2 123.02(5) 1_554 . 2_665 N BA2 Nb1 O2 123.02(5) 1_554 . 3_565 N BA2 Nb1 BA2 71.52(7) 1_555 . -1_566 N BA2 Nb1 BA2 71.52(7) 1_555 . -1_666 N BA2 Nb1 BA2 71.52(7) 1_555 . -1_676 N BA2 Nb1 BA1 110.59(4) 1_555 . 1_555 N BA2 Nb1 BA1 110.59(4) 1_555 . 1_565 N BA2 Nb1 BA1 110.59(4) 1_555 . 1_665 N BA2 Nb1 O1 126.92(5) 1_555 . 1_565 N BA2 Nb1 O1 126.92(5) 1_555 . 2_555 N BA2 Nb1 O1 126.92(5) 1_555 . 3_665 N BA2 Nb1 O2 56.98(5) 1_555 . 1_555 N BA2 Nb1 O2 56.98(5) 1_555 . 2_665 N BA2 Nb1 O2 56.98(5) 1_555 . 3_565 N BA2 Nb1 BA2 110.45(6) -1_566 . -1_666 N BA2 Nb1 BA2 110.45(6) -1_566 . -1_676 N BA2 Nb1 BA1 70.580(22) -1_566 . 1_555 N BA2 Nb1 BA1 70.580(22) -1_566 . 1_565 N BA2 Nb1 BA1 177.89(10) -1_566 . 1_665 N BA2 Nb1 O1 124.72(4) -1_566 . 1_565 N BA2 Nb1 O1 55.39(4) -1_566 . 2_555 N BA2 Nb1 O1 124.72(4) -1_566 . 3_665 N BA2 Nb1 O2 55.227(32) -1_566 . 1_555 N BA2 Nb1 O2 128.50(10) -1_566 . 2_665 N BA2 Nb1 O2 55.226(32) -1_566 . 3_565 N BA2 Nb1 BA2 110.45(6) -1_666 . -1_676 N BA2 Nb1 BA1 70.580(22) -1_666 . 1_555 N BA2 Nb1 BA1 177.89(10) -1_666 . 1_565 N BA2 Nb1 BA1 70.580(22) -1_666 . 1_665 N BA2 Nb1 O1 124.72(4) -1_666 . 1_565 N BA2 Nb1 O1 124.72(4) -1_666 . 2_555 N BA2 Nb1 O1 55.39(4) -1_666 . 3_665 N BA2 Nb1 O2 55.226(32) -1_666 . 1_555 N BA2 Nb1 O2 55.227(32) -1_666 . 2_665 N BA2 Nb1 O2 128.50(10) -1_666 . 3_565 N BA2 Nb1 BA1 177.89(10) -1_676 . 1_555 N BA2 Nb1 BA1 70.580(22) -1_676 . 1_565 N BA2 Nb1 BA1 70.580(22) -1_676 . 1_665 N BA2 Nb1 O1 55.39(4) -1_676 . 1_565 N BA2 Nb1 O1 124.72(4) -1_676 . 2_555 N BA2 Nb1 O1 124.72(4) -1_676 . 3_665 N BA2 Nb1 O2 128.50(10) -1_676 . 1_555 N BA2 Nb1 O2 55.226(32) -1_676 . 2_665 N BA2 Nb1 O2 55.227(32) -1_676 . 3_565 N BA1 Nb1 BA1 108.33(4) 1_555 . 1_565 N BA1 Nb1 BA1 108.33(4) 1_555 . 1_665 N BA1 Nb1 O1 122.49(9) 1_555 . 1_565 N BA1 Nb1 O1 54.166(19) 1_555 . 2_555 N BA1 Nb1 O1 54.166(19) 1_555 . 3_665 N BA1 Nb1 O2 53.61(4) 1_555 . 1_555 N BA1 Nb1 O2 125.739(15) 1_555 . 2_665 N BA1 Nb1 O2 125.739(15) 1_555 . 3_565 N BA1 Nb1 BA1 108.33(4) 1_565 . 1_665 N BA1 Nb1 O1 54.166(19) 1_565 . 1_565 N BA1 Nb1 O1 54.166(19) 1_565 . 2_555 N BA1 Nb1 O1 122.49(9) 1_565 . 3_665 N BA1 Nb1 O2 125.740(15) 1_565 . 1_555 N BA1 Nb1 O2 125.739(15) 1_565 . 2_665 N BA1 Nb1 O2 53.61(4) 1_565 . 3_565 N BA1 Nb1 O1 54.166(19) 1_665 . 1_565 N BA1 Nb1 O1 122.49(9) 1_665 . 2_555 N BA1 Nb1 O1 54.166(19) 1_665 . 3_665 N BA1 Nb1 O2 125.738(15) 1_665 . 1_555 N BA1 Nb1 O2 53.61(4) 1_665 . 2_665 N BA1 Nb1 O2 125.740(15) 1_665 . 3_565 N O1 Nb1 O1 87.64(8) 1_565 . 2_555 N O1 Nb1 O1 87.64(8) 1_565 . 3_665 N O1 Nb1 O2 176.11(10) 1_565 . 1_555 N O1 Nb1 O2 89.552(31) 1_565 . 2_665 N O1 Nb1 O2 89.553(31) 1_565 . 3_565 N O1 Nb1 O1 87.64(8) 2_555 . 3_665 N O1 Nb1 O2 89.553(31) 2_555 . 1_555 N O1 Nb1 O2 176.11(10) 2_555 . 2_665 N O1 Nb1 O2 89.552(31) 2_555 . 3_565 N O1 Nb1 O2 89.552(31) 3_665 . 1_555 N O1 Nb1 O2 89.552(31) 3_665 . 2_665 N O1 Nb1 O2 176.11(10) 3_665 . 3_565 N O2 Nb1 O2 93.12(7) 1_555 . 2_665 N O2 Nb1 O2 93.12(7) 1_555 . 3_565 N O2 Nb1 O2 93.12(7) 2_665 . 3_565 N BA2 Zn2 BA2 180.0 1_554 . 1_555 N BA2 Zn2 BA2 108.48(7) 1_554 . -1_566 N BA2 Zn2 BA2 108.48(7) 1_554 . -1_666 N BA2 Zn2 BA2 108.48(7) 1_554 . -1_676 N BA2 Zn2 BA1 69.41(4) 1_554 . 1_555 N BA2 Zn2 BA1 69.41(4) 1_554 . 1_565 N BA2 Zn2 BA1 69.41(4) 1_554 . 1_665 N BA2 Zn2 O1 53.08(5) 1_554 . 1_565 N BA2 Zn2 O1 53.08(5) 1_554 . 2_555 N BA2 Zn2 O1 53.08(5) 1_554 . 3_665 N BA2 Zn2 O2 123.02(5) 1_554 . 1_555 N BA2 Zn2 O2 123.02(5) 1_554 . 2_665 N BA2 Zn2 O2 123.02(5) 1_554 . 3_565 N BA2 Zn2 BA2 71.52(7) 1_555 . -1_566 N BA2 Zn2 BA2 71.52(7) 1_555 . -1_666 N BA2 Zn2 BA2 71.52(7) 1_555 . -1_676 N BA2 Zn2 BA1 110.59(4) 1_555 . 1_555 N BA2 Zn2 BA1 110.59(4) 1_555 . 1_565 N BA2 Zn2 BA1 110.59(4) 1_555 . 1_665 N BA2 Zn2 O1 126.92(5) 1_555 . 1_565 N BA2 Zn2 O1 126.92(5) 1_555 . 2_555 N BA2 Zn2 O1 126.92(5) 1_555 . 3_665 N BA2 Zn2 O2 56.98(5) 1_555 . 1_555 N BA2 Zn2 O2 56.98(5) 1_555 . 2_665 N BA2 Zn2 O2 56.98(5) 1_555 . 3_565 N BA2 Zn2 BA2 110.45(6) -1_566 . -1_666 N BA2 Zn2 BA2 110.45(6) -1_566 . -1_676 N BA2 Zn2 BA1 70.580(22) -1_566 . 1_555 N BA2 Zn2 BA1 70.580(22) -1_566 . 1_565 N BA2 Zn2 BA1 177.89(10) -1_566 . 1_665 N BA2 Zn2 O1 124.72(4) -1_566 . 1_565 N BA2 Zn2 O1 55.39(4) -1_566 . 2_555 N BA2 Zn2 O1 124.72(4) -1_566 . 3_665 N BA2 Zn2 O2 55.227(32) -1_566 . 1_555 N BA2 Zn2 O2 128.50(10) -1_566 . 2_665 N BA2 Zn2 O2 55.226(32) -1_566 . 3_565 N BA2 Zn2 BA2 110.45(6) -1_666 . -1_676 N BA2 Zn2 BA1 70.580(22) -1_666 . 1_555 N BA2 Zn2 BA1 177.89(10) -1_666 . 1_565 N BA2 Zn2 BA1 70.580(22) -1_666 . 1_665 N BA2 Zn2 O1 124.72(4) -1_666 . 1_565 N BA2 Zn2 O1 124.72(4) -1_666 . 2_555 N BA2 Zn2 O1 55.39(4) -1_666 . 3_665 N BA2 Zn2 O2 55.226(32) -1_666 . 1_555 N BA2 Zn2 O2 55.227(32) -1_666 . 2_665 N BA2 Zn2 O2 128.50(10) -1_666 . 3_565 N BA2 Zn2 BA1 177.89(10) -1_676 . 1_555 N BA2 Zn2 BA1 70.580(22) -1_676 . 1_565 N BA2 Zn2 BA1 70.580(22) -1_676 . 1_665 N BA2 Zn2 O1 55.39(4) -1_676 . 1_565 N BA2 Zn2 O1 124.72(4) -1_676 . 2_555 N BA2 Zn2 O1 124.72(4) -1_676 . 3_665 N BA2 Zn2 O2 128.50(10) -1_676 . 1_555 N BA2 Zn2 O2 55.226(32) -1_676 . 2_665 N BA2 Zn2 O2 55.227(32) -1_676 . 3_565 N BA1 Zn2 BA1 108.33(4) 1_555 . 1_565 N BA1 Zn2 BA1 108.33(4) 1_555 . 1_665 N BA1 Zn2 O1 122.49(9) 1_555 . 1_565 N BA1 Zn2 O1 54.166(19) 1_555 . 2_555 N BA1 Zn2 O1 54.166(19) 1_555 . 3_665 N BA1 Zn2 O2 53.61(4) 1_555 . 1_555 N BA1 Zn2 O2 125.739(15) 1_555 . 2_665 N BA1 Zn2 O2 125.739(15) 1_555 . 3_565 N BA1 Zn2 BA1 108.33(4) 1_565 . 1_665 N BA1 Zn2 O1 54.166(19) 1_565 . 1_565 N BA1 Zn2 O1 54.166(19) 1_565 . 2_555 N BA1 Zn2 O1 122.49(9) 1_565 . 3_665 N BA1 Zn2 O2 125.740(15) 1_565 . 1_555 N BA1 Zn2 O2 125.739(15) 1_565 . 2_665 N BA1 Zn2 O2 53.61(4) 1_565 . 3_565 N BA1 Zn2 O1 54.166(19) 1_665 . 1_565 N BA1 Zn2 O1 122.49(9) 1_665 . 2_555 N BA1 Zn2 O1 54.166(19) 1_665 . 3_665 N BA1 Zn2 O2 125.738(15) 1_665 . 1_555 N BA1 Zn2 O2 53.61(4) 1_665 . 2_665 N BA1 Zn2 O2 125.740(15) 1_665 . 3_565 N O1 Zn2 O1 87.64(8) 1_565 . 2_555 N O1 Zn2 O1 87.64(8) 1_565 . 3_665 N O1 Zn2 O2 176.11(10) 1_565 . 1_555 N O1 Zn2 O2 89.552(31) 1_565 . 2_665 N O1 Zn2 O2 89.553(31) 1_565 . 3_565 N O1 Zn2 O1 87.64(8) 2_555 . 3_665 N O1 Zn2 O2 89.553(31) 2_555 . 1_555 N O1 Zn2 O2 176.11(10) 2_555 . 2_665 N O1 Zn2 O2 89.552(31) 2_555 . 3_565 N O1 Zn2 O2 89.552(31) 3_665 . 1_555 N O1 Zn2 O2 89.552(31) 3_665 . 2_665 N O1 Zn2 O2 176.11(10) 3_665 . 3_565 N O2 Zn2 O2 93.12(7) 1_555 . 2_665 N O2 Zn2 O2 93.12(7) 1_555 . 3_565 N O2 Zn2 O2 93.12(7) 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 Nb1 91.76(5) 1_544 . 1_545 N BA2 O1 Nb1 88.24(5) 1_544 . -1_665 N BA2 O1 Zn2 91.76(5) 1_544 . 1_545 N BA2 O1 Zn2 88.24(5) 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 Nb1 88.24(5) -1_666 . 1_545 N BA2 O1 Nb1 91.76(5) -1_666 . -1_665 N BA2 O1 Zn2 88.24(5) -1_666 . 1_545 N BA2 O1 Zn2 91.76(5) -1_666 . -1_665 N BA1 O1 BA1 180.0 1_555 . 1_655 N BA1 O1 Nb1 89.9999 1_555 . 1_545 N BA1 O1 Nb1 90.0001 1_555 . -1_665 N BA1 O1 Zn2 89.9999 1_555 . 1_545 N BA1 O1 Zn2 90.0001 1_555 . -1_665 N BA1 O1 Nb1 90.0001 1_655 . 1_545 N BA1 O1 Nb1 89.9999 1_655 . -1_665 N BA1 O1 Zn2 90.0001 1_655 . 1_545 N BA1 O1 Zn2 89.9999 1_655 . -1_665 N Nb1 O1 Nb1 180.0 1_545 . -1_665 N Nb1 O1 Zn2 0.0 1_545 . 1_545 N Nb1 O1 Zn2 180.0 1_545 . -1_665 N Nb1 O1 Zn2 180.0 -1_665 . 1_545 N Nb1 O1 Zn2 0.0 -1_665 . -1_665 N Zn2 O1 Zn2 180.0 1_545 . -1_665 N BA2 O2 BA2 89.51(6) 1_555 . -1_566 N BA2 O2 BA2 89.51(6) 1_555 . -1_666 N BA2 O2 BA1 177.35(6) 1_555 . 1_555 N BA2 O2 ZN1 88.05(5) 1_555 . 1_555 N BA2 O2 Nb2 88.05(5) 1_555 . 1_555 N BA2 O2 Nb1 89.11(7) 1_555 . 1_555 N BA2 O2 Zn2 89.11(7) 1_555 . 1_555 N BA2 O2 BA2 177.07(12) -1_566 . -1_666 N BA2 O2 BA1 90.42(6) -1_566 . 1_555 N BA2 O2 ZN1 88.60(5) -1_566 . 1_555 N BA2 O2 Nb2 88.60(5) -1_566 . 1_555 N BA2 O2 Nb1 91.37(4) -1_566 . 1_555 N BA2 O2 Zn2 91.37(4) -1_566 . 1_555 N BA2 O2 BA1 90.42(6) -1_666 . 1_555 N BA2 O2 ZN1 88.61(5) -1_666 . 1_555 N BA2 O2 Nb2 88.61(5) -1_666 . 1_555 N BA2 O2 Nb1 91.37(4) -1_666 . 1_555 N BA2 O2 Zn2 91.37(4) -1_666 . 1_555 N BA1 O2 ZN1 89.30(5) 1_555 . 1_555 N BA1 O2 Nb2 89.30(5) 1_555 . 1_555 N BA1 O2 Nb1 93.54(5) 1_555 . 1_555 N BA1 O2 Zn2 93.54(5) 1_555 . 1_555 N ZN1 O2 Nb2 0.0 1_555 . 1_555 N ZN1 O2 Nb1 177.16(8) 1_555 . 1_555 N ZN1 O2 Zn2 177.16(8) 1_555 . 1_555 N Nb2 O2 Nb1 177.16(8) 1_555 . 1_555 N Nb2 O2 Zn2 177.16(8) 1_555 . 1_555 N Nb1 O2 Zn2 0.0 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 4.0872(31) . -1_566 N BA2 BA2 4.0873(31) . -1_666 N BA2 BA2 4.0872(31) . -1_676 N BA2 BA1 4.0938(15) . 1_556 N BA2 BA1 4.0937(15) . 1_566 N BA2 BA1 4.0938(15) . 1_666 N BA2 ZN1 3.5404(9) . 1_555 N BA2 ZN1 3.5404(9) . 1_565 N BA2 ZN1 3.5404(9) . 1_665 N BA2 Nb2 3.5404(9) . 1_555 N BA2 Nb2 3.5404(9) . 1_565 N BA2 Nb2 3.5404(9) . 1_665 N BA2 Nb1 3.4738(27) . 1_555 N BA2 Nb1 3.6235(27) . 1_556 N BA2 Nb1 3.5197(14) . -1_566 N BA2 Nb1 3.5197(14) . -1_666 N BA2 Nb1 3.5197(14) . -1_676 N BA2 Zn2 3.4738(27) . 1_555 N BA2 Zn2 3.6235(27) . 1_556 N BA2 Zn2 3.5197(14) . -1_566 N BA2 Zn2 3.5197(14) . -1_666 N BA2 Zn2 3.5197(14) . -1_676 N BA2 O1 2.8984(22) . 1_566 N BA2 O1 2.8984(22) . 2_556 N BA2 O1 2.8984(22) . 3_666 N BA2 O2 2.9129(20) . 1_555 N BA2 O2 2.9129(20) . 2_665 N BA2 O2 2.9129(20) . 3_565 N BA2 O2 2.89199(8) . -1_566 N BA2 O2 2.89196(8) . -1_666 N BA2 O2 2.89200(8) . -2_556 N BA2 O2 2.89196(8) . -2_566 N BA2 O2 2.89196(8) . -3_556 N BA2 O2 2.89199(8) . -3_666 N BA1 BA2 4.0938(15) . 1_444 N BA1 BA2 4.0937(15) . 1_544 N BA1 BA2 4.0938(15) . 1_554 N BA1 BA2 4.0938(15) . -1_556 N BA1 BA2 4.0937(15) . -1_566 N BA1 BA2 4.0938(15) . -1_666 N BA1 ZN1 3.54866(5) . 1_554 N BA1 ZN1 3.54866(5) . 1_555 N BA1 Nb2 3.54866(5) . 1_554 N BA1 Nb2 3.54866(5) . 1_555 N BA1 Nb1 3.5661(9) . 1_445 N BA1 Nb1 3.5660(9) . 1_545 N BA1 Nb1 3.5661(9) . 1_555 N BA1 Nb1 3.5661(9) . -1_555 N BA1 Nb1 3.5660(9) . -1_565 N BA1 Nb1 3.5661(9) . -1_665 N BA1 Zn2 3.5661(9) . 1_445 N BA1 Zn2 3.5660(9) . 1_545 N BA1 Zn2 3.5661(9) . 1_555 N BA1 Zn2 3.5661(9) . -1_555 N BA1 Zn2 3.5660(9) . -1_565 N BA1 Zn2 3.5661(9) . -1_665 N BA1 O1 2.891030(30) . 1_455 N BA1 O1 2.891030(30) . 1_555 N BA1 O1 2.891030(30) . 2_545 N BA1 O1 2.891030(30) . 2_555 N BA1 O1 2.891030(30) . 3_555 N BA1 O1 2.891030(30) . 3_665 N BA1 O2 2.8762(16) . 1_555 N BA1 O2 2.8762(16) . 2_555 N BA1 O2 2.8762(16) . 3_555 N BA1 O2 2.8762(16) . -1_555 N BA1 O2 2.8762(16) . -2_555 N BA1 O2 2.8762(16) . -3_555 N ZN1 BA2 3.5404(9) . 1_445 N ZN1 BA2 3.5404(9) . 1_545 N ZN1 BA2 3.5404(9) . 1_555 N ZN1 BA2 3.5404(9) . -1_556 N ZN1 BA2 3.5404(9) . -1_566 N ZN1 BA2 3.5404(9) . -1_666 N ZN1 BA1 3.54866(5) . 1_555 N ZN1 BA1 3.54866(5) . 1_556 N ZN1 O2 2.1139(15) . 1_555 N ZN1 O2 2.1139(15) . 2_555 N ZN1 O2 2.1139(15) . 3_555 N ZN1 O2 2.1139(15) . -1_556 N ZN1 O2 2.1139(15) . -2_556 N ZN1 O2 2.1139(15) . -3_556 N Nb2 BA2 3.5404(9) . 1_445 N Nb2 BA2 3.5404(9) . 1_545 N Nb2 BA2 3.5404(9) . 1_555 N Nb2 BA2 3.5404(9) . -1_556 N Nb2 BA2 3.5404(9) . -1_566 N Nb2 BA2 3.5404(9) . -1_666 N Nb2 BA1 3.54866(5) . 1_555 N Nb2 BA1 3.54866(5) . 1_556 N Nb2 O2 2.1139(15) . 1_555 N Nb2 O2 2.1139(15) . 2_555 N Nb2 O2 2.1139(15) . 3_555 N Nb2 O2 2.1139(15) . -1_556 N Nb2 O2 2.1139(15) . -2_556 N Nb2 O2 2.1139(15) . -3_556 N Nb1 BA2 3.6235(27) . 1_554 N Nb1 BA2 3.4738(27) . 1_555 N Nb1 BA2 3.5197(14) . -1_566 N Nb1 BA2 3.5197(14) . -1_666 N Nb1 BA2 3.5197(14) . -1_676 N Nb1 BA1 3.5661(9) . 1_555 N Nb1 BA1 3.5660(9) . 1_565 N Nb1 BA1 3.5661(9) . 1_665 N Nb1 O1 2.0877(15) . 1_565 N Nb1 O1 2.0877(15) . 2_555 N Nb1 O1 2.0877(15) . 3_665 N Nb1 O2 1.9382(14) . 1_555 N Nb1 O2 1.9382(14) . 2_665 N Nb1 O2 1.9382(14) . 3_565 N Zn2 BA2 3.6235(27) . 1_554 N Zn2 BA2 3.4738(27) . 1_555 N Zn2 BA2 3.5197(14) . -1_566 N Zn2 BA2 3.5197(14) . -1_666 N Zn2 BA2 3.5197(14) . -1_676 N Zn2 BA1 3.5661(9) . 1_555 N Zn2 BA1 3.5660(9) . 1_565 N Zn2 BA1 3.5661(9) . 1_665 N Zn2 O1 2.0877(15) . 1_565 N Zn2 O1 2.0877(15) . 2_555 N Zn2 O1 2.0877(15) . 3_665 N Zn2 O2 1.9382(14) . 1_555 N Zn2 O2 1.9382(14) . 2_665 N Zn2 O2 1.9382(14) . 3_565 N O1 BA2 2.8984(22) . 1_544 N O1 BA2 2.8984(22) . -1_666 N O1 BA1 2.891030(30) . 1_555 N O1 BA1 2.891030(30) . 1_655 N O1 Nb1 2.0877(15) . 1_545 N O1 Nb1 2.0877(15) . -1_665 N O1 Zn2 2.0877(15) . 1_545 N O1 Zn2 2.0877(15) . -1_665 N O2 BA2 2.9129(20) . 1_555 N O2 BA2 2.89199(8) . -1_566 N O2 BA2 2.89196(8) . -1_666 N O2 BA1 2.8762(16) . 1_555 N O2 ZN1 2.1139(15) . 1_555 N O2 Nb2 2.1139(15) . 1_555 N O2 Nb1 1.9382(14) . 1_555 N O2 Zn2 1.9382(14) . 1_555 N loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_bkg_calc _pd_calc_intensity_total 547(49) 0.0 224. . 478(45) 0.0 225. . 556(49) 0.0 226. . 575(50) 0.0 227. . 533(48) 0.0 227. . 570(50) 0.0 228. . 450(44) 0.0 229. . 482(45) 0.0 229. . 431(43) 0.0 230. . 478(45) 0.0 231. . 376(40) 0.0 231. . 468(45) 0.0 232. . 427(43) 0.0 233. . 376(40) 0.0 233. . 441(43) 0.0 234. . 316(36) 0.0 235. . 376(40) 0.0 235. . 408(42) 0.0 236. . 459(44) 0.0 236. . 445(44) 0.0 237. . 381(40) 0.0 237. . 408(42) 0.0 238. . 436(43) 0.0 239. . 367(39) 0.0 239. . 302(35) 0.0 239.6 . 348(38) 0.0 240. . 394(41) 0.0 241. . 362(39) 0.0 241. . 408(42) 0.0 242. . 325(37) 0.0 242. . 408(42) 0.0 243. . 371(39) 0.0 243. . 362(39) 0.0 244. . 325(37) 0.0 244. . 362(39) 0.0 244. . 408(42) 0.0 245. . 408(42) 0.0 245. . 385(40) 0.0 246. . 427(43) 0.0 246. . 357(39) 0.0 247. . 376(40) 0.0 247. . 339(38) 0.0 247. . 316(36) 0.0 248. . 348(38) 0.0 248. . 371(39) 0.0 248. . 381(40) 0.0 249. . 362(39) 0.0 249. . 385(40) 0.0 250. . 376(40) 0.0 250. . 367(39) 0.0 250. . 320(36) 0.0 251. . 381(40) 0.0 251. . 316(36) 0.0 251. . 288(34) 0.0 251.5 . 293(35) 0.0 251.8 . 418(42) 0.0 252. . 348(38) 0.0 252. . 293(35) 0.0 252.6 . 371(39) 0.0 253. . 339(38) 0.0 253. . 311(36) 0.0 253. . 344(38) 0.0 254. . 348(38) 0.0 254. . 316(36) 0.0 254. . 288(34) 0.0 254.4 . 353(38) 0.0 255. . 325(37) 0.0 255. . 270(33) 0.0 255.1 . 242(31) 0.0 255.3 . 413(42) 0.0 256. . 307(35) 0.0 255.8 . 307(35) 0.0 256.0 . 297(35) 0.0 256.2 . 339(38) 0.0 256. . 284(34) 0.0 256.5 . 367(39) 0.0 257. . 242(31) 0.0 256.9 . 307(35) 0.0 257.0 . 334(37) 0.0 257. . 270(33) 0.0 257.4 . 320(36) 0.0 258. . 311(36) 0.0 258. . 265(33) 0.0 257.8 . 302(35) 0.0 258.0 . 330(37) 0.0 258. . 251(32) 0.0 258.2 . 307(35) 0.0 258.3 . 265(33) 0.0 258.5 . 265(33) 0.0 258.6 . 302(35) 0.0 258.7 . 279(34) 0.0 258.8 . 348(38) 0.0 259. . 316(36) 0.0 259. . 371(39) 0.0 259. . 279(34) 0.0 259.2 . 265(33) 0.0 259.3 . 284(34) 0.0 259.3 . 279(34) 0.0 259.4 . 307(35) 0.0 259.5 . 251(32) 0.0 259.6 . 280(23) 0.0 259.6 . 281(23) 0.0 259.7 . 270(22) 0.0 259.7 . 265(22) 0.0 259.8 . 241(21) 0.0 259.9 . 289(23) 0.0 259.9 . 331(25) 0.0 259.9 . 302(24) 0.0 260.0 . 264(22) 0.0 260.0 . 261(22) 0.0 260.0 . 283(23) 0.0 260.1 . 263(22) 0.0 260.1 . 250(21) 0.0 260.1 . 277(23) 0.0 260.1 . 261(22) 0.0 260.2 . 286(23) 0.0 260.2 . 220(20) 0.0 260.2 . 287(23) 0.0 260.2 . 260(22) 0.0 260.2 . 317(25) 0.0 260.2 . 300(24) 0.0 260.2 . 260(22) 0.0 260.2 . 250(22) 0.0 260.2 . 244(21) 0.0 260.1 . 289(23) 0.0 260.1 . 268(22) 0.0 260.1 . 265(22) 0.0 260.1 . 264(22) 0.0 260.1 . 279(23) 0.0 260.0 . 250(21) 0.0 260.0 . 299(24) 0.0 260.0 . 228(20) 0.0 259.9 . 264(22) 0.0 259.9 . 225(20) 0.0 259.9 . 268(22) 0.0 259.8 . 260(22) 0.0 259.8 . 277(23) 0.0 259.7 . 255(22) 0.0 259.7 . 255(22) 0.0 259.6 . 247(21) 0.0 259.6 . 227(20) 0.0 259.5 . 271(22) 0.002066 259.4 259.4 279(23) 0.001890 259.4 259.4 241(21) 0.002268 259.3 259.3 237(21) 0.002268 259.3 259.3 302(24) 0.001736 259.2 259.2 251(22) 0.002066 259.1 259.1 280(23) 0.001890 259.0 259.0 259(22) 0.002066 259.0 259.0 254(22) 0.002066 258.9 258.9 285(23) 0.001890 258.8 258.8 289(23) 0.001890 258.7 258.7 272(23) 0.001890 258.6 258.6 273(23) 0.001890 258.6 258.6 269(22) 0.002066 258.5 258.5 275(23) 0.001890 258.4 258.4 246(21) 0.002268 258.3 258.3 273(23) 0.001890 258.2 258.2 267(22) 0.002066 258.1 258.1 241(21) 0.002268 258.0 258.0 284(23) 0.001890 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0.000453 230. 858. 1598(59) 0.0002873 230. 1549. 2611(76) 0.0001731 230. 2669. 3603(90) 0.0001235 230. 4136. 5060(110) 0.0000890 230. 5603. 6320(120) 0.0000706 230. 6538. 6320(120) 0.0000706 230. 6508. 5760(110) 0.0000769 229. 5504. 4254(97) 0.0001063 229. 3974. 2645(77) 0.0001687 229. 2484. 1486(57) 0.0003078 229. 1387. 755(40) 0.000625 229. 745. 427(30) 0.001111 229.0 438.8 308(25) 0.001600 228.9 316.1 297(25) 0.001600 228.8 272.8 206(20) 0.002500 228.7 257.6 233(22) 0.002066 228.7 251.0 203(20) 0.002500 228.6 247.1 226(21) 0.002268 228.5 244.3 257(23) 0.001890 228.4 242.0 233(22) 0.002066 228.3 228.3 228(21) 0.002268 228.3 228.3 234(22) 0.002066 228.2 228.2 205(20) 0.002500 228.1 228.1 207(20) 0.002500 228.0 228.0 215(21) 0.002268 227.9 227.9 225(21) 0.002268 227.9 227.9 221(21) 0.002268 227.8 227.8 234(22) 0.002066 227.7 227.7 234(22) 0.002066 227.6 227.6 240(22) 0.002066 227.6 227.6 231(21) 0.002268 227.5 227.5 254(23) 0.001890 227.4 227.4 235(20) 0.002500 227.3 227.3 211(19) 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353.0 414(24) 0.001736 230.9 379.6 476(25) 0.001600 230.9 421.5 673(30) 0.001111 231.0 511.8 1102(39) 0.000657 231. 772. 1983(52) 0.000370 231. 1550. 3989(75) 0.0001778 231. 3568. 7770(110) 0.0000907 231. 7768. 13800(140) 0.0000510 231. 14467. 21600(180) 0.00003228 231. 22180. 27540(200) 0.00002525 231. 27501. 28010(200) 0.00002475 231. 27226. 22880(180) 0.00003052 231. 21517. 14760(150) 0.0000476 231. 13753. 7350(100) 0.0000980 231. 7240. 3056(65) 0.0002367 231. 3275. 1258(42) 0.000567 231. 1422. 682(31) 0.001041 231.4 725.9 505(26) 0.001479 231.4 496.8 421(24) 0.001736 231.4 416.0 376(22) 0.002066 231.4 376.9 327(21) 0.002268 231.5 351.3 314(20) 0.002500 231.5 332.3 313(20) 0.002500 231.5 317.4 313(20) 0.002500 231.5 305.6 269(19) 0.002770 231.6 296.1 271(19) 0.002770 231.6 288.3 293(20) 0.002500 231.6 281.8 302(20) 0.002500 231.7 276.4 277(19) 0.002770 231.7 231.7 270(19) 0.002770 231.7 231.7 274(19) 0.002770 231.7 231.7 272(19) 0.002770 231.8 231.8 255(18) 0.003086 231.8 231.8 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396.7 394(17) 0.003460 320.2 406.8 411(17) 0.003460 320.5 418.4 430(17) 0.003460 320.8 431.4 450(18) 0.003086 321.1 446.2 479(18) 0.003086 321.5 462.9 491(19) 0.002770 321.8 481.7 500(19) 0.002770 322.1 502.8 510(19) 0.002770 322.4 526.3 543(20) 0.002500 322.8 552.5 585(20) 0.002500 323.1 581.6 611(21) 0.002268 323.4 613.6 627(21) 0.002268 323.8 648.8 677(22) 0.002066 324.1 687.3 720(23) 0.001890 324.5 729.3 763(23) 0.001890 324.8 774.8 802(24) 0.001736 325.2 824.0 858(25) 0.001600 325.5 876.7 917(26) 0.001479 325.9 933.1 967(27) 0.001372 326.2 993.1 1030(27) 0.001372 326.6 1056.5 1130(29) 0.001189 327.0 1123.2 1213(30) 0.001111 327.4 1192.9 1287(31) 0.001041 327.7 1265.4 1366(32) 0.000977 328.1 1340.3 1456(33) 0.000918 328.5 1417.2 1508(33) 0.000918 328.9 1495.6 1550(34) 0.000865 329.3 1575.0 1653(35) 0.000816 329.6 1654.9 1691(35) 0.000816 330.0 1734.5 1782(36) 0.000772 330. 1813. 1855(37) 0.000730 331. 1890. 1957(38) 0.000693 331. 1965. 2025(39) 0.000657 332. 2037. 2035(39) 0.000657 332. 2105. 2093(39) 0.000657 332. 2168. 2164(40) 0.000625 333. 2225. 2162(40) 0.000625 333. 2277. 2173(40) 0.000625 334. 2322. 2184(40) 0.000625 334. 2359. 2203(40) 0.000625 335. 2388. 2297(41) 0.000595 335. 2409. 2289(41) 0.000595 335. 2422. 2272(41) 0.000595 336. 2425. 2274(41) 0.000595 336. 2420. 2199(40) 0.000625 337. 2405. 2233(41) 0.000595 337. 2382. 2230(41) 0.000595 338. 2350. 2150(40) 0.000625 338. 2310. 2083(39) 0.000657 339. 2262. 2062(39) 0.000657 339. 2207. 2043(39) 0.000657 340. 2146. 1949(38) 0.000693 340. 2080. 1853(37) 0.000730 341. 2008. 1771(36) 0.000772 341. 1933. 1734(36) 0.000772 341. 1855. 1687(35) 0.000816 342.0 1774.8 1624(35) 0.000816 342.5 1693.2 1518(33) 0.000918 343.0 1611.1 1414(32) 0.000977 343.5 1529.2 1362(32) 0.000977 344.0 1448.1 1303(31) 0.001041 344.5 1368.6 1183(29) 0.001189 345.0 1291.1 1092(28) 0.001276 345.5 1216.2 1060(28) 0.001276 346.0 1144.3 1012(27) 0.001372 346.6 1075.6 928(26) 0.001479 347.1 1010.5 867(25) 0.001600 347.6 949.2 819(24) 0.001736 348.2 891.8 768(24) 0.001736 348.7 838.4 763(23) 0.001890 349.2 789.0 695(22) 0.002066 349.8 743.6 632(21) 0.002268 350.3 702.1 608(21) 0.002268 350.9 664.4 592(21) 0.002268 351.5 630.3 571(20) 0.002500 352.0 599.6 558(20) 0.002500 352.6 572.3 537(20) 0.002500 353.2 548.0 513(19) 0.002770 353.8 526.6 503(19) 0.002770 354.3 507.9 486(19) 0.002770 354.9 491.5 474(18) 0.003086 355.5 477.4 454(18) 0.003086 356.1 465.3 442(18) 0.003086 356.7 455.0 440(17) 0.003460 357.3 446.3 433(17) 0.003460 357.9 439.0 456(18) 0.003086 358.5 433.0 448(18) 0.003086 359.2 428.2 438(17) 0.003460 359.8 424.3 439(17) 0.003460 360.4 421.3 433(17) 0.003460 361.0 419.0 436(17) 0.003460 361.7 417.3 417(17) 0.003460 362.3 416.2 441(17) 0.003460 363.0 415.6 438(17) 0.003460 363.6 415.4 436(17) 0.003460 364.3 415.5 433(17) 0.003460 364.9 415.9 438(17) 0.003460 365.6 416.5 427(17) 0.003460 366.3 417.3 423(17) 0.003460 366.9 418.3 444(17) 0.003460 367.6 419.4 444(17) 0.003460 368.3 420.6 422(17) 0.003460 369.0 421.9 456(18) 0.003086 369.7 423.2 474(18) 0.003086 370.4 424.6 439(17) 0.003460 371.1 426.0 435(17) 0.003460 371.8 427.4 421(17) 0.003460 372.5 428.8 417(17) 0.003460 373.2 430.2 448(18) 0.003086 374.0 431.6 454(18) 0.003086 374.7 432.9 445(17) 0.003460 375.4 434.2 453(18) 0.003086 376.2 435.4 451(18) 0.003086 376.9 436.5 440(17) 0.003460 377.6 437.6 448(18) 0.003086 378.4 438.6 454(18) 0.003086 379.2 439.6 452(18) 0.003086 379.9 440.4 451(18) 0.003086 380.7 441.2 445(17) 0.003460 381.5 441.8 461(18) 0.003086 382.2 442.4 459(18) 0.003086 383.0 442.8 469(18) 0.003086 383.8 443.2 452(18) 0.003086 384.6 443.5 451(18) 0.003086 385.4 443.7 482(18) 0.003086 386.2 443.9 443(17) 0.003460 387.0 443.9 445(17) 0.003460 387.8 443.9 471(18) 0.003086 388.7 443.9 440(17) 0.003460 389.5 443.8 439(17) 0.003460 390.3 443.7 443(17) 0.003460 391.2 443.5 456(18) 0.003086 392.0 443.4 484(18) 0.003086 392.9 443.3 467(18) 0.003086 393.7 443.2 461(18) 0.003086 394.6 443.1 453(18) 0.003086 395.4 443.1 452(18) 0.003086 396.3 443.2 449(18) 0.003086 397.2 443.3 463(18) 0.003086 398.1 443.5 467(18) 0.003086 399.0 443.8 461(18) 0.003086 399.9 444.3 467(18) 0.003086 400.8 444.8 451(18) 0.003086 401.7 445.2 470(18) 0.003086 402.6 446.0 465(18) 0.003086 403.5 446.9 457(18) 0.003086 404.4 448.0 477(18) 0.003086 405.4 449.2 487(18) 0.003086 406.3 450.5 455(18) 0.003086 407.2 452.0 462(18) 0.003086 408.2 453.6 454(18) 0.003086 409.1 455.4 486(18) 0.003086 410.1 457.3 516(19) 0.002770 411.1 459.3 508(19) 0.002770 412.0 461.5 497(19) 0.002770 413.0 463.8 476(18) 0.003086 414.0 466.2 466(18) 0.003086 415.0 468.7 505(19) 0.002770 416.0 471.3 474(18) 0.003086 417.0 474.0 485(18) 0.003086 418.0 476.8 500(19) 0.002770 419.0 479.6 481(18) 0.003086 420.0 482.5 480(18) 0.003086 421.1 485.5 477(18) 0.003086 422.1 488.4 499(19) 0.002770 423.1 491.4 490(18) 0.003086 424.2 494.4 501(19) 0.002770 425.2 497.4 502(19) 0.002770 426.3 500.4 506(19) 0.002770 427.4 503.4 541(19) 0.002770 428.4 504.2 552(20) 0.002500 429.5 507.1 551(20) 0.002500 430.6 509.9 541(19) 0.002770 431.7 512.7 494(18) 0.003086 432.8 515.3 527(19) 0.002770 433.9 516.5 517(19) 0.002770 435.0 519.0 520(19) 0.002770 436.1 521.4 529(19) 0.002770 437.2 523.7 534(19) 0.002770 438.4 525.8 535(19) 0.002770 439.5 527.9 529(19) 0.002770 440.7 529.8 517(19) 0.002770 441.8 531.6 529(19) 0.002770 443.0 533.3 488(26) 0.001479 444.1 534.9 529(27) 0.001372 445.3 536.4 550(28) 0.001276 446.5 537.8 556(28) 0.001276 447.7 539.0 552(28) 0.001276 448.9 540.2 515(27) 0.001372 450.1 541.2 522(27) 0.001372 451.3 542.2 544(28) 0.001276 452.5 543.1 554(28) 0.001276 453.7 543.8 552(28) 0.001276 454.9 544.6 524(27) 0.001372 456.2 545.2 497(26) 0.001479 457.4 545.7 513(27) 0.001372 458.7 546.2 496(26) 0.001479 459.9 546.6 493(26) 0.001479 461.2 547.0 557(28) 0.001276 462.5 547.3 552(28) 0.001276 463.7 547.5 548(28) 0.001276 465.0 547.7 546(28) 0.001276 466.3 547.8 546(28) 0.001276 467.6 547.9 575(28) 0.001276 468.9 547.9 553(28) 0.001276 470.2 547.9 531(27) 0.001372 471.6 547.9 551(28) 0.001276 472.9 547.8 536(27) 0.001372 474.2 547.6 549(28) 0.001276 475.6 547.5 523(27) 0.001372 476.9 547.3 507(27) 0.001372 478.3 547.0 523(27) 0.001372 479.7 546.8 487(26) 0.001479 481.0 546.5 502(27) 0.001372 482.4 546.2 515(27) 0.001372 483.8 545.8 524(27) 0.001372 485.2 545.5 557(28) 0.001276 486.6 545.1 517(27) 0.001372 488.0 544.7 554(28) 0.001276 489.4 544.4 543(28) 0.001276 490.9 544.0 543(28) 0.001276 492.3 543.6 493(26) 0.001479 493.7 543.3 499(26) 0.001479 495.2 542.9 495(26) 0.001479 496.7 542.6 509(27) 0.001372 498.1 542.3 530(27) 0.001372 499.6 542.0 530(27) 0.001372 501.1 541.7 516(27) 0.001372 502.6 541.5 522(27) 0.001372 504.1 541.3 540(28) 0.001276 505.6 541.1 539(28) 0.001276 507.1 541.0 520(27) 0.001372 508.6 540.9 523(27) 0.001372 510.1 540.8 557(28) 0.001276 511.7 540.8 522(27) 0.001372 513.2 540.9 496(26) 0.001479 514.8 541.0 546(28) 0.001276 516.3 541.1 531(27) 0.001372 517.9 541.3 507(27) 0.001372 519.5 541.6 520(27) 0.001372 521.1 541.8 510(27) 0.001372 522.7 542.2 557(28) 0.001276 524.3 542.6 537(27) 0.001372 525.9 543.1 529(27) 0.001372 527.5 543.6 522(27) 0.001372 529.2 544.2 525(27) 0.001372 530.8 544.9 575(28) 0.001276 532.4 545.6 550(28) 0.001276 534.1 546.4 538(28) 0.001276 535.8 547.2 538(28) 0.001276 537.4 548.1 556(28) 0.001276 539.1 549.0 522(27) 0.001372 540.8 550.0 575(28) 0.001276 542.5 551.0 557(28) 0.001276 544.2 552.1 545(28) 0.001276 545.9 553.3 532(27) 0.001372 547.6 554.4 535(27) 0.001372 549.4 555.7 587(29) 0.001189 551.1 556.9 579(29) 0.001189 552.9 558.2 558(28) 0.001276 554.6 559.6 527(27) 0.001372 556.4 561.0 527(27) 0.001372 558.2 562.4 587(29) 0.001189 559.9 563.9 571(28) 0.001276 561.7 565.4 585(29) 0.001189 563.5 566.9 585(29) 0.001189 565.3 568.5 584(29) 0.001189 567.2 570.1 559(28) 0.001276 569.0 571.7 582(29) 0.001189 570.8 573.4 603(29) 0.001189 572.7 575.0 591(29) 0.001189 574.5 576.7 620(30) 0.001111 576.4 578.4 580(29) 0.001189 578.3 580.1 608(29) 0.001189 580.2 581.9 577(28) 0.001276 582.1 583.7 623(30) 0.001111 584.0 585.5 601(29) 0.001189 585.9 587.3 607(29) 0.001189 587.8 589.1 638(30) 0.001111 589.7 591.0 608(29) 0.001189 591.6 592.9 572(28) 0.001276 593.6 594.8 608(29) 0.001189 595.6 596.7 576(28) . . . 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 0.045 0.036 0.00 7.09731 0.23 1 0 0 o 0.066 0.055 180.00 5.00742 0.52 1 0 -1 o 0.127 0.126 0.00 4.09157 0.67 1 0 1 o 4.786 4.768 180.00 4.09157 25.36 0 0 2 o 0.430 0.303 180.00 3.54866 0.57 1 0 -2 o 3.063 3.083 0.00 2.89532 8.28 1 0 2 o 0.001 0.001 0.00 2.89532 0.00 1 1 0 o 3.148 3.090 0.00 2.89103 8.48 1 1 1 o 0.000 0.000 180.00 2.67743 0.00 2 0 0 o 0.039 0.016 180.00 2.50371 0.08 0 0 3 o 20.446 20.937 0.00 2.36577 12.54 2 0 1 o 0.004 0.004 0.00 2.36110 0.01 2 0 -1 o 20.432 20.933 0.00 2.36110 37.45 1 1 2 o 0.064 0.035 180.00 2.24137 0.21 1 0 3 o 0.282 0.149 0.00 2.13905 0.43 1 0 -3 o 0.276 0.145 180.00 2.13905 0.42 2 0 2 o 71.224 69.895 0.00 2.04578 100.00 2 0 -2 o 0.096 0.094 0.00 2.04578 0.13 2 1 0 o 0.007 0.005 0.00 1.89263 0.02 1 1 3 o 4.219 4.269 180.00 1.83089 9.69 2 1 1 o 4.333 4.367 180.00 1.82872 9.93 2 1 -1 o 0.002 0.002 0.00 1.82872 0.00 0 0 4 o 0.766 0.561 0.00 1.77433 0.28 2 0 -3 o 0.001 0.002 180.00 1.71955 0.00 2 0 3 o 0.055 0.103 0.00 1.71955 0.06 1 0 -4 o 0.023 0.021 180.00 1.67244 0.02 1 0 4 o 3.088 2.840 0.00 1.67244 3.02 2 1 2 o 0.103 0.097 180.00 1.66996 0.20 2 1 -2 o 3.105 2.913 0.00 1.66996 6.07 3 0 0 o 3.116 2.974 0.00 1.66914 3.04 3 0 1 o 0.132 0.106 0.00 1.62481 0.12 3 0 -1 o 0.121 0.097 180.00 1.62481 0.11 1 1 4 o 0.003 0.002 180.00 1.51223 0.00 3 0 -2 o 0.011 0.009 0.00 1.51040 0.01 3 0 2 o 0.312 0.233 180.00 1.51040 0.26 2 1 3 o 0.708 0.432 0.00 1.47789 1.13 2 1 -3 o 0.002 0.001 180.00 1.47789 0.00 2 0 -4 o 64.956 63.564 0.00 1.44766 49.96 2 0 4 o 0.853 0.835 180.00 1.44766 0.66 2 2 0 o 65.103 64.888 0.00 1.44552 49.96 0 0 5 o 0.306 0.021 180.00 1.41946 0.08 2 2 1 o 0.186 0.041 0.00 1.41644 0.28 3 1 0 o 0.059 0.073 180.00 1.38881 0.09 1 0 5 o 0.161 0.162 180.00 1.36565 0.11 1 0 -5 o 3.656 3.676 180.00 1.36565 2.57 3 0 3 o 4.102 4.263 180.00 1.36386 2.87 3 0 -3 o 3.707 3.853 180.00 1.36386 2.60 3 1 1 o 0.104 0.110 0.00 1.36296 0.15 3 1 -1 o 3.847 4.063 180.00 1.36296 5.38 2 2 2 o 0.186 0.287 180.00 1.33871 0.25 2 1 -4 o 0.170 0.183 180.00 1.29444 0.22 2 1 4 o 2.818 3.025 0.00 1.29444 3.65 3 1 2 o 2.776 3.049 0.00 1.29329 3.59 3 1 -2 o 0.000 0.000 180.00 1.29329 0.00 1 1 5 o 0.478 0.449 0.00 1.27417 0.61 4 0 0 o 0.065 0.020 180.00 1.25185 0.04 2 0 5 o 17.428 16.870 0.00 1.23482 10.57 2 0 -5 o 0.186 0.180 0.00 1.23482 0.11 2 2 3 o 17.163 16.846 0.00 1.23349 20.78 4 0 1 o 17.096 16.832 0.00 1.23282 10.34 4 0 -1 o 0.010 0.009 0.00 1.23282 0.01 3 0 -4 o 0.439 0.134 180.00 1.21575 0.26 3 0 4 o 0.246 0.075 0.00 1.21575 0.15 3 1 -3 o 0.254 0.134 0.00 1.19769 0.30 3 1 3 o 0.235 0.124 180.00 1.19769 0.27 0 0 6 o 54.164 57.202 0.00 1.18289 10.34 4 0 2 o 0.064 0.066 0.00 1.18055 0.04 4 0 -2 o 57.626 59.639 0.00 1.18055 32.93 1 0 -6 o 0.020 0.009 180.00 1.15120 0.01 1 0 6 o 0.296 0.141 180.00 1.15120 0.16 3 2 0 o 0.460 0.302 180.00 1.14878 0.51 2 1 5 o 0.458 0.499 180.00 1.13557 0.50 2 1 -5 o 3.426 3.733 180.00 1.13557 3.74 3 2 -1 o 0.366 0.389 0.00 1.13402 0.40 3 2 1 o 3.761 3.999 180.00 1.13402 4.10 2 2 4 o 0.538 0.447 0.00 1.12069 0.58 4 0 -3 o 0.146 0.096 0.00 1.10649 0.08 4 0 3 o 0.000 0.000 0.00 1.10649 0.00 1 1 6 o 2.595 2.723 0.00 1.09479 2.72 3 1 -4 o 2.716 2.810 0.00 1.09363 2.84 3 1 4 o 0.041 0.042 180.00 1.09363 0.04 3 2 -2 o 2.877 2.979 0.00 1.09294 3.01 3 2 2 o 0.077 0.080 0.00 1.09294 0.08 4 1 0 o 2.834 2.939 0.00 1.09271 2.96 3 0 5 o 0.197 0.188 0.00 1.08132 0.10 3 0 -5 o 0.854 0.816 0.00 1.08132 0.44 4 1 1 o 0.100 0.078 180.00 1.07998 0.10 4 1 -1 o 0.112 0.088 0.00 1.07998 0.12 2 0 -6 o 1.519 1.457 180.00 1.06953 0.78 2 0 6 o 1.223 1.174 0.00 1.06953 0.63 4 1 -2 o 0.099 0.253 180.00 1.04432 0.10 4 1 2 o 0.000 0.000 0.00 1.04432 0.00 3 2 3 o 0.018 0.018 0.00 1.03339 0.02 3 2 -3 o 0.389 0.384 180.00 1.03339 0.39 4 0 -4 o 0.734 0.763 180.00 1.02289 0.36 4 0 4 o 52.184 54.263 0.00 1.02289 25.78 2 2 5 o 0.005 0.006 180.00 1.01280 0.01 0 0 7 o 0.231 0.254 0.00 1.01390 0.04 2 1 6 o 0.024 0.031 180.00 1.00309 0.02 2 1 -6 o 0.034 0.044 0.00 1.00309 0.03 5 0 0 o 0.087 0.080 0.00 1.00148 0.04 1 0 7 o 2.860 3.136 180.00 0.99374 1.39 1 0 -7 o 0.735 0.806 0.00 0.99374 0.36 3 1 5 o 2.919 3.138 180.00 0.99270 2.83 3 1 -5 o 0.133 0.143 180.00 0.99270 0.13 4 1 3 o 3.119 3.294 180.00 0.99200 3.03 4 1 -3 o 3.445 3.638 180.00 0.99200 3.34 5 0 -1 o 3.481 3.620 180.00 0.99166 1.69 5 0 1 o 0.031 0.033 180.00 0.99166 0.02 3 0 -6 o 3.019 2.919 0.00 0.96511 1.45 3 0 6 o 2.410 2.330 0.00 0.96511 1.16 3 2 -4 o 0.001 0.001 0.00 0.96431 0.00 3 2 4 o 2.581 2.451 0.00 0.96431 2.48 5 0 2 o 2.738 2.560 0.00 0.96384 1.31 5 0 -2 o 0.377 0.353 180.00 0.96384 0.18 3 3 0 o 3.234 3.003 0.00 0.96368 1.55 1 1 7 o 0.542 0.524 180.00 0.95677 0.52 3 3 1 o 0.000 0.000 180.00 0.95492 0.00 4 2 0 o 0.025 0.026 180.00 0.94631 0.02 2 0 -7 o 14.029 13.611 0.00 0.93977 6.72 2 0 7 o 0.025 0.025 180.00 0.93977 0.01 4 0 -5 o 14.394 13.559 0.00 0.93889 6.89 4 0 5 o 0.162 0.152 0.00 0.93889 0.08 4 2 -1 o 14.712 13.500 0.00 0.93801 14.09 4 2 1 o 0.018 0.016 0.00 0.93801 0.02 4 1 -4 o 0.069 0.047 0.00 0.93042 0.07 4 1 4 o 0.195 0.133 180.00 0.93042 0.19 3 3 2 o 0.126 0.077 180.00 0.93000 0.12 5 0 3 o 0.084 0.073 0.00 0.92225 0.04 5 0 -3 o 0.879 0.758 0.00 0.92225 0.42 2 2 6 o 48.449 48.840 0.00 0.91544 46.68 4 2 -2 o 0.047 0.046 0.00 0.91436 0.04 4 2 2 o 50.993 50.954 0.00 0.91436 49.15 3 1 6 o 0.012 0.012 180.00 0.90052 0.01 3 1 -6 o 0.175 0.177 180.00 0.90052 0.17 5 1 0 o 0.002 0.002 180.00 0.89936 0.00 2 1 7 o 2.627 2.584 180.00 0.89374 2.57 2 1 -7 o 0.470 0.462 0.00 0.89374 0.46 3 2 5 o 0.004 0.004 180.00 0.89298 0.00 3 2 -5 o 2.786 2.792 180.00 0.89298 2.73 3 3 3 o 3.104 3.117 180.00 0.89248 3.04 5 1 -1 o 0.003 0.003 0.00 0.89222 0.00 5 1 1 o 3.193 3.194 180.00 0.89222 3.13 0 0 8 o 1.786 2.065 180.00 0.88716 0.29 4 2 3 o 0.097 0.088 0.00 0.87863 0.10 4 2 -3 o 0.003 0.002 0.00 0.87863 0.00 1 0 -8 o 2.437 2.569 0.00 0.87356 1.22 1 0 8 o 0.025 0.026 0.00 0.87356 0.01 5 0 -4 o 2.765 2.931 0.00 0.87215 1.39 5 0 4 o 0.414 0.439 180.00 0.87215 0.21 5 1 -2 o 2.667 2.831 0.00 0.87180 2.69 5 1 2 o 0.109 0.115 180.00 0.87180 0.11 3 0 -7 o 1.053 0.979 180.00 0.86656 0.54 3 0 7 o 0.173 0.161 180.00 0.86656 0.09 4 1 -5 o 0.183 0.174 0.00 0.86587 0.19 4 1 5 o 0.747 0.711 0.00 0.86587 0.76 4 0 6 o 1.242 1.308 180.00 0.85978 0.64 4 0 -6 o 0.916 0.964 0.00 0.85978 0.47 1 1 8 o 0.000 0.143 180.00 0.84813 0.00 3 3 4 o 0.000 0.009 180.00 0.84684 0.00 5 1 3 o 0.274 0.330 0.00 0.84066 0.30 5 1 -3 o 0.001 0.001 180.00 0.84066 0.00 2 0 -8 o 1.956 1.874 0.00 0.83622 1.09 2 0 8 o 45.381 43.470 0.00 0.83622 25.31 4 2 4 o 0.738 0.694 180.00 0.83498 0.83 4 2 -4 o 49.294 46.368 0.00 0.83498 55.27 6 0 0 o 50.425 47.364 0.00 0.83457 28.32 2 2 7 o 0.216 0.205 0.00 0.83007 0.25 6 0 1 o 0.045 0.046 0.00 0.82886 0.03 6 0 -1 o 0.049 0.049 0.00 0.82886 0.03 3 2 6 o 0.509 0.371 180.00 0.82410 0.60 3 2 -6 o 0.205 0.150 180.00 0.82410 0.24 4 3 0 o 0.057 0.042 0.00 0.82321 0.07 3 1 -7 o 2.669 2.676 180.00 0.81890 3.27 3 1 7 o 0.709 0.711 0.00 0.81890 0.87 5 0 -5 o 0.785 0.794 180.00 0.81831 0.48 5 0 5 o 3.352 3.391 180.00 0.81831 2.06 4 3 1 o 3.068 3.105 180.00 0.81773 3.79 4 3 -1 o 0.023 0.023 180.00 0.81773 0.03 6 0 2 o 0.294 0.257 180.00 0.81241 0.19 6 0 -2 o 0.302 0.263 180.00 0.81241 0.19 2 1 -8 o 2.146 2.174 0.00 0.80329 3.03 2 1 8 o 0.018 0.018 180.00 0.80329 0.03 4 1 -6 o 2.230 2.304 0.00 0.80265 3.17 4 1 6 o 2.742 2.833 0.00 0.80265 3.90 5 1 -4 o 0.228 0.239 180.00 0.80219 0.33 5 1 4 o 2.756 2.884 0.00 0.80219 3.94 4 3 -2 o 2.401 2.528 0.00 0.80192 3.44 4 3 2 o 0.320 0.337 180.00 0.80192 0.46 5 2 0 o 2.479 2.615 0.00 0.80183 3.56 3 3 5 o 0.421 0.355 0.00 0.79730 0.64 5 2 -1 o 0.243 0.209 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