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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _audit_creation_method 'Jana2006 Version : 19/02/2015' _journal_name_full IUCrJ _journal_year 2017 _journal_volume 4 _journal_issue 2 _journal_page_first 152 _journal_page_last 157 _journal_paper_doi https://doi.org/10.1107/S2052252517000264 _publ_contact_author_name 'Chapuis, Gervais' _publ_contact_author_address ;EPFL SB IPSB CCC BSP 313 CH-1015 Lausanne ; _publ_contact_author_email gervais.chapuis@epfl.ch _publ_contact_author_phone +41216930630 _publ_requested_journal IUCrJ _publ_section_title 'Incommensurate atomic density waves in the high-pressure IVb phase of barium' loop_ _publ_author_name _publ_author_address 'Arakcheeva, Alla' ;EPFL SB IPHYS LPMC PH L1 490 (Batiment PH) Station 3 CH-1015 Lausanne Switzerland ; 'Bykov, Maxim' ;BGI University of Bayreuth Bayreuth Germany ; 'Bykova, Elena' ;BGI University of Bayreuth Bayreuth Germany ; 'Dubrovinsky, Leonid' ;BGI University of Bayreuth Bayreuth Germany ; 'Pattison, Phil' ;SNBL, ESRF, 71 Avenue des Martyrs, 38043 Grenoble Cedex 9, France ; 'Dmitriev, Vladimir' ;SNBL, ESRF, 71 Avenue des Martyrs, 38043 Grenoble Cedex 9, France ; 'Chapuis, Gervais' ;EPFL SB IPSB CCC BSP 313 CH-1015 Lausanne Switzerland ; data_I _chemical_name_systematic 'BaIVb at high pressure of 16.5 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba _chemical_formula_weight 137.33 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.608 _cell_length_b 11.634 _cell_length_c 4.634 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 625.81 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.94(3) 1 0 0 0 1 0 0 0 1 2 0.04(2) 0 1 0 -1 0 0 0 0 1 3 0.02(2) -1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.061000 1.361000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 456 _cell_measurement_theta_min 3.6600 _cell_measurement_theta_max 19.8270 _cell_measurement_temperature 293 _cell_measurement_pressure 16.5 _cell_special_details 'Pressure measurement is of 16.5 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.8307 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 5.845 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.58857 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 16.5 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 phi 140.00 220.00 0.5000 60.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 160 ; _diffrn_reflns_number 20460 _diffrn_reflns_theta_min 2.6718 _diffrn_reflns_theta_max 20.2385 _diffrn_reflns_theta_full 20.2316 _diffrn_measured_fraction_theta_full 0.5233 _diffrn_reflns_av_R_equivalents 0.0942 _diffrn_reflns_av_unetI/netI 0.4317 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 11275 _reflns_number_gt 399 _reflns_threshold_expression I>2.5\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0909 _refine_ls_wR_factor_gt 0.0638 _refine_ls_R_factor_all 0.0909 _refine_ls_wR_factor_ref 0.0638 _refine_ls_goodness_of_fit_ref 4.93 _refine_ls_goodness_of_fit_gt 4.93 _refine_ls_number_reflns 399 _refine_ls_number_parameters 70 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0419 _refine_ls_shift/su_mean 0.0051 _refine_diff_density_max 1.51 _refine_diff_density_min -1.43 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 910(100) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba -0.0011(7) 0.1014(2) 0.2506(2) Uiso 0.0174(12) 4 1 d ? ? ? Ba2 Ba -0.0011(7) 0.3986(2) 0.2506(2) Uiso 0.0174(12) 4 1 d ? ? ? Ba3 Ba 0.6488(2) 0.2532(11) 0.2504(2) Uiso 0.0191(16) 4 1 d ? ? ? Ba4 Ba 0.1488(2) 0.7532(11) 0.2504(2) Uiso 0.0191(16) 4 1 d ? ? ? Ba1g Ba 0.25 -0.0164(11) 0.249(3) Uiso 0.036(2) 4 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0033(11) 0.0003(4) Ba1y1 0.0002(7) -0.0056(16) Ba1z1 0.008(4) 0.0033(11) Ba1x2 0.0011(15) 0.0012(8) Ba1y2 -0.0016(12) 0.0076(16) Ba1z2 0.018(2) 0.0000(12) Ba1x3 -0.0132(11) -0.0021(17) Ba1y3 0.0018(7) -0.007(2) Ba1z3 -0.004(3) -0.0031(12) Ba2x1 -0.0033(11) 0.0003(4) Ba2y1 -0.0002(7) 0.0056(16) Ba2z1 0.008(4) 0.0033(11) Ba2x2 0.0011(15) 0.0012(8) Ba2y2 0.0016(12) -0.0076(16) Ba2z2 0.018(2) 0.0000(12) Ba2x3 -0.0132(11) -0.0021(17) Ba2y3 -0.0018(7) 0.007(2) Ba2z3 -0.004(3) -0.0031(12) Ba3x1 -0.0018(6) -0.002(2) Ba3y1 -0.009(3) -0.0002(9) Ba3z1 0.000(3) -0.0011(11) Ba3x2 0.0012(12) -0.0056(15) Ba3y2 -0.011(3) 0.0016(13) Ba3z2 -0.005(4) -0.0012(15) Ba3x3 -0.0002(9) -0.0061(17) Ba3y3 0.0078(16) 0.0019(13) Ba3z3 0.022(4) 0.001(3) Ba4x1 -0.0018(6) -0.002(2) Ba4y1 -0.009(3) -0.0002(9) Ba4z1 0.000(3) -0.0011(11) Ba4x2 0.0012(12) -0.0056(15) Ba4y2 -0.011(3) 0.0016(13) Ba4z2 -0.005(4) -0.0012(15) Ba4x3 -0.0002(9) -0.0061(17) Ba4y3 0.0078(16) 0.0019(13) Ba4z3 0.022(4) 0.001(3) Ba1gx1 0 0 Ba1gy1 -0.0136(17) -0.0068(16) Ba1gz1 -0.153(4) 0.151(5) Ba1gx2 0 0 Ba1gy2 -0.0091(17) 0.0047(12) Ba1gz2 -0.046(6) 0.002(3) Ba1gx3 0 0 Ba1gy3 0.0041(15) 0.0012(15) Ba1gz3 0.051(4) 0.045(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.32(6) 3.06(6) 3.46(6) ? Ba1 Ba1 ? 3_5565 3.31(6) 3.12(6) 3.67(6) ? Ba1 Ba2 ? ? 3.46(7) 3.05(8) 3.86(8) ? Ba1 Ba3 ? 2_4555 3.36(6) 3.19(7) 3.50(7) ? Ba1 Ba3 ? 2_4565 3.36(6) 3.04(7) 3.68(7) ? Ba1 Ba4 ? 3_6655 3.35(6) 3.23(7) 3.47(7) ? Ba1 Ba4 ? 3_6665 3.35(6) 3.02(7) 3.66(7) ? Ba1 Ba1g ? ? 3.32(5) 3.03(5) 3.66(5) ? Ba1 Ba1g ? 3_5555 3.89(5) 3.12(6) 4.61(6) ? Ba1 Ba1g ? 3_5565 3.90(5) 3.06(6) 4.73(6) ? Ba2 Ba2 ? 3_5655 3.32(6) 3.09(6) 3.48(6) ? Ba2 Ba2 ? 3_5665 3.31(6) 3.13(6) 3.68(6) ? Ba2 Ba3 ? 2_4555 3.40(6) 3.10(7) 3.74(7) ? Ba2 Ba3 ? 2_4565 3.40(6) 3.26(7) 3.55(7) ? Ba2 Ba4 ? 3_6655 3.39(6) 3.11(7) 3.65(7) ? Ba2 Ba4 ? 3_6665 3.38(6) 3.24(7) 3.54(7) ? Ba2 Ba1g ? 2_4555 4.01(6) 3.40(6) 4.69(6) ? Ba2 Ba1g ? 2_4565 4.01(5) 3.17(6) 4.86(6) ? Ba2 Ba1g ? 4_5555 3.18(5) 2.88(5) 3.48(5) ? Ba3 Ba4 ? 3_7655 3.31(6) 3.08(6) 3.49(6) ? Ba3 Ba4 ? 3_7665 3.30(6) 3.12(7) 3.59(7) ? Ba3 Ba4 ? 4_6455 3.46(7) 3.14(8) 3.72(8) ? Ba3 Ba1g ? 2_5565 4.08(8) 3.49(9) 5.02(9) ? Ba3 Ba1g ? 3_6555 3.84(8) 2.93(9) 4.94(9) ? Ba3 Ba1g ? 3_6565 3.85(8) 3.00(9) 4.66(9) ? Ba4 Ba1g ? 1_6655 3.02(8) 2.93(9) 3.15(9) ? Ba4 Ba1g ? 4_6555 3.43(8) 3.23(9) 3.64(9) ? Ba1g Ba1g ? 1_5545 4.66(9) 3.00(9) 6.93(9) ? Ba1g Ba1g ? 1_5565 4.63(9) 3.00(9) 6.93(9) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 88.8(16) 85.4(13) 91.8(19) ? Ba1 Ba1 Ba2 3_5555 ? ? 135.2(13) 133.3(13) 136.6(13) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 82.3(12) 75.5(13) 87.9(12) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 146.8(18) 135.7(17) 158.0(17) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 82.8(12) 79.4(12) 88.7(11) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 148.1(18) 139.2(17) 157.7(16) ? Ba1 Ba1 Ba1g 3_5555 ? ? 72.4(14) 52.7(12) 89.1(16) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 53.8(11) 45.7(10) 69.0(15) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 103.5(15) 90.3(17) 121.7(16) ? Ba1 Ba1 Ba2 3_5565 ? ? 135.4(13) 134.0(12) 137.4(12) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 147.1(18) 138.4(17) 157.6(18) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 82.5(12) 76.5(11) 87.2(13) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 148.2(18) 141.0(16) 155.1(17) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 83.0(12) 79.1(12) 89.0(11) ? Ba1 Ba1 Ba1g 3_5565 ? ? 72.0(14) 53.6(12) 91.2(16) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 103.3(15) 87.2(15) 118.2(14) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 54.0(11) 45.3(10) 68.9(13) ? Ba2 Ba1 Ba3 ? ? 2_4555 59.8(12) 56.1(12) 65.6(12) ? Ba2 Ba1 Ba3 ? ? 2_4565 59.8(12) 54.5(11) 67.1(13) ? Ba2 Ba1 Ba4 ? ? 3_6655 59.7(12) 57.1(12) 63.9(12) ? Ba2 Ba1 Ba4 ? ? 3_6665 59.6(12) 54.7(11) 65.6(13) ? Ba2 Ba1 Ba1g ? ? ? 114.4(16) 108.3(14) 118.4(15) ? Ba2 Ba1 Ba1g ? ? 3_5555 104.8(14) 101.6(13) 109.3(14) ? Ba2 Ba1 Ba1g ? ? 3_5565 105.0(14) 97.4(12) 112.1(13) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 87.3(15) 82.6(13) 93.5(17) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 61.9(14) 57.8(14) 65.2(14) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 119.3(19) 113.8(17) 126(2) ? Ba3 Ba1 Ba1g 2_4555 ? ? 75.6(15) 60.0(15) 87.6(16) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 96.6(13) 83.8(10) 116.6(15) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 157.1(17) 146.1(18) 167.4(16) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 119.2(19) 113.9(17) 126(2) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 62.1(14) 55.6(14) 68.9(16) ? Ba3 Ba1 Ba1g 2_4565 ? ? 75.3(15) 58.1(14) 94.9(14) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 157.3(17) 140.8(16) 170.9(16) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 96.8(13) 83.4(10) 120.4(18) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 87.9(15) 82.1(13) 94.8(15) ? Ba4 Ba1 Ba1g 3_6655 ? ? 132.5(16) 108.4(15) 149.7(16) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 48.3(13) 41.3(12) 56.5(15) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 98.5(14) 87.3(17) 108.1(12) ? Ba4 Ba1 Ba1g 3_6665 ? ? 132.5(16) 110.1(14) 156.6(15) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 98.3(14) 81.4(14) 111.5(11) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 48.6(13) 41.6(11) 60.0(16) ? Ba1g Ba1 Ba1g ? ? 3_5555 126.0(17) 104.5(14) 140.0(16) ? Ba1g Ba1 Ba1g ? ? 3_5565 122.0(16) 101.3(11) 138.7(17) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 72.4(12) 51.0(13) 100.8(10) ? Ba1 Ba2 Ba2 ? ? 3_5655 135.2(14) 133.5(15) 137.2(14) ? Ba1 Ba2 Ba2 ? ? 3_5665 135.4(14) 134.1(15) 137.2(13) ? Ba1 Ba2 Ba3 ? ? 2_4555 58.7(12) 54.8(11) 63.3(12) ? Ba1 Ba2 Ba3 ? ? 2_4565 58.6(12) 55.5(11) 61.2(11) ? Ba1 Ba2 Ba4 ? ? 3_6655 58.6(12) 53.2(11) 63.4(14) ? Ba1 Ba2 Ba4 ? ? 3_6665 58.4(12) 53.1(11) 61.6(11) ? Ba1 Ba2 Ba1g ? ? 2_4555 110.3(14) 104.1(12) 119.4(14) ? Ba1 Ba2 Ba1g ? ? 2_4565 110.3(14) 105.6(12) 115.5(17) ? Ba1 Ba2 Ba1g ? ? 4_5555 108.1(16) 102.9(16) 115.0(15) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 88.9(16) 84.7(13) 92.1(18) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 83.4(12) 78.4(11) 86.6(12) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 147.7(18) 139.9(15) 156.8(17) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 83.8(12) 79.3(11) 88.7(11) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 149.0(18) 139.5(17) 156.5(18) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4555 50.0(10) 42.0(10) 59.6(13) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 99.2(15) 86.4(17) 111.9(15) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 76.7(15) 61.2(13) 93.1(18) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 147.6(18) 140.0(15) 157.1(18) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 83.6(12) 79.6(11) 87.1(12) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 148.8(18) 139.3(16) 160.1(18) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 84.1(12) 77.9(11) 91.5(14) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4555 98.9(15) 79.2(15) 114.6(14) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 50.2(11) 40.9(9) 65.9(13) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 76.5(15) 56.2(12) 99.3(17) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 86.2(15) 79.8(12) 91.5(16) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 61.2(14) 54.6(13) 68.4(14) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 117.1(18) 110.6(14) 121.5(19) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4555 99.6(13) 87.6(10) 121.4(14) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 160.7(17) 147.4(17) 168.2(18) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 71.5(15) 53.0(14) 86.9(13) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 117.0(18) 110.2(14) 121(2) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 61.3(14) 56.9(14) 65.0(14) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4555 160.1(17) 146.3(15) 167(2) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 99.8(13) 87.5(11) 122.5(17) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 71.6(15) 51.5(14) 89.7(14) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 86.5(15) 82.5(13) 91.2(16) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4555 54.5(13) 48.7(15) 65.3(16) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 101.5(14) 90.4(15) 114.4(11) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 129.5(16) 105.5(15) 145.6(17) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4555 101.6(14) 87.1(14) 114.0(12) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 54.6(13) 45.7(11) 69.0(15) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 129.7(16) 106.8(14) 151.2(17) ? Ba1g Ba2 Ba1g 2_4555 ? 2_4565 70.2(12) 48.9(13) 97.3(10) ? Ba1g Ba2 Ba1g 2_4555 ? 4_5555 125.5(16) 111.4(15) 140.7(16) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 123.4(16) 98.6(12) 142.6(19) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 87.3(16) 79.0(14) 94.5(18) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 61.5(14) 56.0(15) 67.1(14) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 117.9(16) 111.4(15) 127.0(18) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 83.8(14) 80.6(13) 86.1(14) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 150(2) 143.3(19) 161(2) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 58.9(12) 56.2(10) 63.8(13) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5565 99.1(18) 81.7(18) 109.4(18) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 97.0(14) 83.7(10) 116.3(17) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6565 159.5(19) 148(3) 168.5(19) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 117.7(16) 111.8(16) 126.3(17) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 61.5(14) 55.6(14) 65.7(14) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 150(2) 142(2) 160(2) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 84.1(14) 76.7(15) 91.7(15) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 58.7(12) 52.7(12) 64.0(12) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5565 51.6(11) 42.6(9) 59.9(14) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 159.4(19) 149(2) 166.5(19) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6565 96.9(14) 81.0(12) 118.9(19) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 86.1(16) 77.1(13) 95.0(17) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 82.6(14) 78.2(13) 87.1(16) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 146(2) 136.6(19) 152(2) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 59.2(11) 55.3(10) 63.1(13) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5565 158.4(19) 142(2) 165.6(18) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 51.5(11) 43.3(9) 62.2(14) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6565 100.8(18) 91(2) 113(2) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 146(2) 138.3(19) 150(2) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 82.8(14) 78.8(15) 89.2(15) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 59.2(12) 55.7(11) 63.3(12) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5565 99.5(14) 86.2(13) 117.0(17) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 100.4(18) 87.1(18) 107(2) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6565 51.5(11) 43.7(9) 64.5(16) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 89.1(16) 85.6(15) 92.6(17) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.3(15) 131.6(14) 138.8(15) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5565 101.7(17) 90.3(18) 116.4(15) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 49.2(14) 37.6(10) 62.8(16) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6565 100.3(17) 85.1(18) 110.8(16) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 135.4(15) 131.8(16) 138.0(15) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5565 54.1(14) 43.6(12) 66.6(16) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 100.0(17) 86.3(18) 111.3(17) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6565 48.9(14) 42.5(12) 59.9(16) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5565 107.0(16) 103.6(15) 110(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 108.2(16) 103.3(12) 113(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6565 108.1(16) 104.5(16) 113(2) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6555 143.6(14) 135.8(18) 151.9(11) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6565 97.0(14) 73.1(11) 126.3(17) ? Ba1g Ba3 Ba1g 3_6555 ? 3_6565 73.4(16) 55.0(18) 98.6(15) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 87.9(16) 79.2(13) 98.7(17) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 61.7(14) 57.4(16) 66.4(14) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 118.6(16) 112.0(15) 124.2(17) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 83.5(14) 77.0(13) 88.7(17) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 149(2) 144(2) 156(2) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 59.2(12) 56.2(10) 62.9(12) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 75.6(17) 56.7(13) 93.5(18) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 130.5(18) 113.3(16) 148(2) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 118.5(17) 112.9(16) 122.8(17) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 61.9(14) 57.3(16) 67.1(14) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 150(2) 143(2) 158(2) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 83.7(14) 79.3(15) 88.4(13) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 59.1(12) 55.7(13) 62.2(11) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 75.3(17) 60.8(13) 88.4(16) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 130.5(18) 111.6(15) 153.7(19) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 86.5(16) 81.1(15) 94.0(18) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 82.3(14) 74.2(12) 90.6(16) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 146(2) 133.3(19) 153(2) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 59.5(12) 54.8(10) 65.3(12) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 132.8(19) 109.3(15) 158.3(19) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 72.1(16) 59.2(14) 85.5(19) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 146(2) 136(2) 153(2) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 82.4(14) 79.1(13) 84.8(14) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 59.6(12) 55.6(11) 62.1(11) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 132.5(19) 114.8(16) 152(2) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 72.0(16) 54.4(11) 87.8(17) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 89.1(16) 85.6(15) 92.6(17) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.3(15) 131.6(14) 138.8(15) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 74.9(17) 56.2(15) 98.7(17) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 74.5(17) 60.8(15) 86.7(17) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 135.4(15) 131.8(16) 138.0(15) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 74.9(17) 57.8(17) 92.5(18) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 74.4(17) 61.5(17) 95.4(18) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 113(2) 109.4(17) 117(2) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 110.0(19) 107.1(17) 112.7(19) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 129.1(17) 119.4(16) 138.4(16) ? Ba1 Ba1g Ba1 ? ? 3_5555 53.8(11) 41.7(10) 59.8(11) ? Ba1 Ba1g Ba1 ? ? 3_5565 53.8(11) 41.4(11) 60.9(10) ? Ba1 Ba1g Ba2 ? ? 2_5555 117.8(18) 97.2(13) 133(2) ? Ba1 Ba1g Ba2 ? ? 2_5565 119.1(19) 93.4(14) 136(2) ? Ba1 Ba1g Ba2 ? ? 4_5455 156(2) 130.1(18) 179(2) ? Ba1 Ba1g Ba3 ? ? 2_4565 53.0(13) 40.5(11) 63.6(14) ? Ba1 Ba1g Ba3 ? ? 3_6555 124.3(17) 95.9(14) 145.7(18) ? Ba1 Ba1g Ba3 ? ? 3_6565 123.9(17) 97.2(14) 141.8(18) ? Ba1 Ba1g Ba4 ? ? 1_4455 88.2(15) 78.1(14) 95.7(15) ? Ba1 Ba1g Ba4 ? ? 4_6455 82.9(17) 72.7(16) 91.2(19) ? Ba1 Ba1g Ba1g ? ? 1_5545 89.6(13) 68.1(10) 111.5(12) ? Ba1 Ba1g Ba1g ? ? 1_5565 90.3(12) 66.0(10) 111.4(11) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 72.0(8) 66.6(8) 76.8(8) ? Ba1 Ba1g Ba2 3_5555 ? 2_5555 108.1(16) 79.0(10) 146.0(19) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 163.8(17) 144.8(16) 179(2) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 127(2) 99.4(14) 152(2) ? Ba1 Ba1g Ba3 3_5555 ? 2_4565 106.5(12) 98.2(13) 114.6(12) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 71.6(15) 54.7(10) 93.9(19) ? Ba1 Ba1g Ba3 3_5555 ? 3_6565 111.7(16) 105.9(14) 119.9(16) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 56.1(13) 45.0(11) 66.8(15) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 118.2(17) 96.2(14) 131.2(19) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 53.9(9) 38.3(6) 74.6(11) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 125.9(10) 106.9(11) 142.1(7) ? Ba1 Ba1g Ba2 3_5565 ? 2_5555 162.6(17) 141.9(16) 178.2(15) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 109.1(16) 79.1(11) 147(2) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 126(2) 100.4(14) 147(2) ? Ba1 Ba1g Ba3 3_5565 ? 2_4565 68.6(13) 50.8(10) 87.9(14) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 111.7(16) 102.4(15) 117.9(17) ? Ba1 Ba1g Ba3 3_5565 ? 3_6565 71.4(15) 58.0(11) 86.9(18) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 56.0(13) 48.7(13) 62.8(13) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 118.6(17) 90.2(14) 133.8(17) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 125.6(10) 105.9(12) 141.8(6) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 54.0(9) 39.4(6) 74.6(13) ? Ba2 Ba1g Ba2 2_5555 ? 2_5565 69.8(8) 63.7(8) 78.0(8) ? Ba2 Ba1g Ba2 2_5555 ? 4_5455 53.2(11) 41.3(10) 60.0(10) ? Ba2 Ba1g Ba3 2_5555 ? 2_4565 104.5(15) 95.6(15) 115.2(16) ? Ba2 Ba1g Ba3 2_5555 ? 3_6555 70.7(13) 55.8(10) 88.7(16) ? Ba2 Ba1g Ba3 2_5555 ? 3_6565 109.7(12) 103.4(13) 115.9(11) ? Ba2 Ba1g Ba4 2_5555 ? 1_4455 124.9(18) 97.9(15) 146.9(19) ? Ba2 Ba1g Ba4 2_5555 ? 4_6455 53.4(12) 45.2(11) 59.4(11) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5545 54.7(9) 41.1(6) 73.1(11) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5565 125.0(10) 104.2(11) 138.3(10) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 53.1(11) 39.5(12) 61.2(10) ? Ba2 Ba1g Ba3 2_5565 ? 2_4565 67.3(14) 53.6(10) 79.4(16) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 110.0(12) 103.7(13) 115.2(12) ? Ba2 Ba1g Ba3 2_5565 ? 3_6565 70.9(13) 53.2(10) 87.6(15) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 125.3(19) 97.3(15) 142.1(18) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 53.2(12) 45.1(11) 59.0(12) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 124.5(11) 107.1(12) 136.9(10) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 55.4(9) 40.1(6) 72.3(12) ? Ba2 Ba1g Ba3 4_5455 ? 2_4565 118.9(17) 93.1(15) 133.7(18) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 57.0(13) 48.0(11) 66.6(13) ? Ba2 Ba1g Ba3 4_5455 ? 3_6565 56.8(13) 45.9(12) 67.3(15) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 91.3(19) 84.5(18) 102(2) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 85.4(15) 78.3(14) 95.1(15) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 89.9(12) 66.0(10) 116.3(11) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 89.7(12) 65.3(10) 114.3(10) ? Ba3 Ba1g Ba3 2_4565 ? 3_6555 165.8(18) 146.3(17) 179.4(16) ? Ba3 Ba1g Ba3 2_4565 ? 3_6565 109.2(17) 79.7(11) 146(2) ? Ba3 Ba1g Ba4 2_4565 ? 1_4455 122.9(16) 99.6(15) 140.7(14) ? Ba3 Ba1g Ba4 2_4565 ? 4_6455 51.3(13) 39.9(11) 56.0(14) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5545 124.0(16) 108.0(14) 135.3(19) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5565 55.9(12) 41.4(8) 70.6(15) ? Ba3 Ba1g Ba3 3_6555 ? 3_6565 73.1(13) 67.1(12) 78.4(14) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 55.9(15) 43.7(13) 64.3(16) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 123.0(16) 101.5(13) 140.3(14) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 53.6(12) 38.3(8) 75.7(16) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 126.4(17) 109.5(15) 142.9(16) ? Ba3 Ba1g Ba4 3_6565 ? 1_4455 56.0(15) 44.7(13) 65.2(16) ? Ba3 Ba1g Ba4 3_6565 ? 4_6455 123.0(15) 96.2(14) 140.0(13) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5545 126.7(17) 105.5(16) 146.7(17) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5565 53.3(12) 37.9(10) 75.8(17) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 158(2) 133.8(19) 178.8(16) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 90.1(17) 64.5(12) 118.7(19) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 89.9(17) 67.5(12) 116.8(19) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 89.8(15) 71.9(11) 108.4(18) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 90.2(15) 66.3(11) 107.1(18) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 174.9(18) 169.2(19) 179.9(19) ? data_II _chemical_name_systematic 'BaIVb at high pressure of 17.4 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba _chemical_formula_weight 137.33 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.6146 _cell_length_b 11.6256 _cell_length_c 4.6341 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 625.73 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.76(4) 1 0 0 0 1 0 0 0 1 2 0.02(2) 0 1 0 -1 0 0 0 0 1 3 0.22(4) -1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.062000 1.368000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 255 _cell_measurement_theta_min 3.6610 _cell_measurement_theta_max 19.8220 _cell_measurement_temperature 293 _cell_special_details 'Pressure measurement is of 17.4 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.8315 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 5.845 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.64359 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 17.4 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 phi 142.00 218.00 0.5000 1.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 152 ; _diffrn_reflns_number 18897 _diffrn_reflns_theta_min 1.6225 _diffrn_reflns_theta_max 23.1778 _diffrn_reflns_theta_full 22.9662 _diffrn_measured_fraction_theta_full 0.3852 _diffrn_reflns_av_R_equivalents 0.0524 _diffrn_reflns_av_unetI/netI 0.3173 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 11262 _reflns_number_gt 557 _reflns_threshold_expression I>2.5\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0989 _refine_ls_wR_factor_gt 0.0796 _refine_ls_R_factor_all 0.0989 _refine_ls_wR_factor_ref 0.0796 _refine_ls_goodness_of_fit_ref 4.11 _refine_ls_goodness_of_fit_gt 4.11 _refine_ls_number_reflns 557 _refine_ls_number_parameters 70 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0254 _refine_ls_shift/su_mean 0.0057 _refine_diff_density_max 2.12 _refine_diff_density_min -2.67 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 7.9(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0025(8) 0.1014(2) 0.2502(2) Uiso 0.0115(11) 4 1 d ? ? ? Ba2 Ba 0.0025(8) 0.3986(2) 0.2502(2) Uiso 0.0115(11) 4 1 d ? ? ? Ba3 Ba 0.6486(2) 0.2530(18) 0.2506(2) Uiso 0.0142(12) 4 1 d ? ? ? Ba4 Ba 0.1486(2) 0.7530(18) 0.2506(2) Uiso 0.0142(12) 4 1 d ? ? ? Ba1g Ba 0.25 -0.0169(11) 0.254(5) Uiso 0.026(2) 4 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0043(11) 0.0005(4) Ba1y1 -0.0001(8) -0.0075(15) Ba1z1 -0.007(3) -0.0006(13) Ba1x2 0.0001(13) -0.0017(8) Ba1y2 -0.0014(15) 0.0131(16) Ba1z2 0.014(2) -0.006(2) Ba1x3 -0.0145(8) 0.0019(19) Ba1y3 -0.0029(9) 0.007(2) Ba1z3 0.006(5) -0.0004(15) Ba2x1 -0.0043(11) 0.0005(4) Ba2y1 0.0001(8) 0.0075(15) Ba2z1 -0.007(3) -0.0006(13) Ba2x2 0.0001(13) -0.0017(8) Ba2y2 0.0014(15) -0.0131(16) Ba2z2 0.014(2) -0.006(2) Ba2x3 -0.0145(8) 0.0019(19) Ba2y3 0.0029(9) -0.007(2) Ba2z3 0.006(5) -0.0004(15) Ba3x1 0.0003(6) 0.002(2) Ba3y1 -0.009(3) 0.0017(14) Ba3z1 0.001(3) -0.0008(13) Ba3x2 0.0007(14) 0.0062(19) Ba3y2 -0.0164(17) -0.001(2) Ba3z2 -0.015(3) 0.0025(19) Ba3x3 0.0012(10) -0.008(2) Ba3y3 0.001(3) -0.0030(10) Ba3z3 0.008(6) -0.0033(16) Ba4x1 0.0003(6) 0.002(2) Ba4y1 -0.009(3) 0.0017(14) Ba4z1 0.001(3) -0.0008(13) Ba4x2 0.0007(14) 0.0062(19) Ba4y2 -0.0164(17) -0.001(2) Ba4z2 -0.015(3) 0.0025(19) Ba4x3 0.0012(10) -0.008(2) Ba4y3 0.001(3) -0.0030(10) Ba4z3 0.008(6) -0.0033(16) Ba1gx1 0 0 Ba1gy1 -0.0077(18) -0.0037(18) Ba1gz1 -0.151(3) 0.148(5) Ba1gx2 0 0 Ba1gy2 -0.0137(15) 0.0054(12) Ba1gz2 -0.037(6) 0.006(3) Ba1gx3 0 0 Ba1gy3 0.0056(17) -0.0019(17) Ba1gz3 0.042(4) 0.036(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.32(6) 3.09(7) 3.52(7) ? Ba1 Ba1 ? 3_5565 3.31(6) 2.98(7) 3.61(7) ? Ba1 Ba2 ? ? 3.46(7) 3.04(9) 3.93(9) ? Ba1 Ba3 ? 2_4555 3.34(7) 3.13(7) 3.53(7) ? Ba1 Ba3 ? 2_4565 3.35(7) 3.03(8) 3.71(8) ? Ba1 Ba4 ? 3_6655 3.37(7) 3.29(7) 3.56(7) ? Ba1 Ba4 ? 3_6665 3.37(7) 3.06(8) 3.64(8) ? Ba1 Ba1g ? ? 3.27(5) 3.08(6) 3.53(6) ? Ba1 Ba1g ? 3_5555 3.94(5) 3.33(7) 4.67(7) ? Ba1 Ba1g ? 3_5565 3.91(5) 3.05(6) 4.74(6) ? Ba2 Ba2 ? 3_5655 3.32(6) 3.06(7) 3.50(7) ? Ba2 Ba2 ? 3_5665 3.31(6) 2.97(7) 3.64(7) ? Ba2 Ba3 ? 2_4555 3.38(7) 3.10(7) 3.71(7) ? Ba2 Ba3 ? 2_4565 3.37(7) 3.18(7) 3.52(7) ? Ba2 Ba4 ? 3_6655 3.42(7) 3.06(7) 3.81(7) ? Ba2 Ba4 ? 3_6665 3.40(7) 3.25(7) 3.54(7) ? Ba2 Ba1g ? 2_4565 4.02(6) 3.14(6) 4.87(6) ? Ba2 Ba1g ? 4_5555 3.13(5) 2.80(5) 3.37(5) ? Ba3 Ba4 ? 3_7655 3.31(7) 3.16(7) 3.48(7) ? Ba3 Ba4 ? 3_7665 3.30(7) 3.10(7) 3.50(7) ? Ba3 Ba4 ? 4_6455 3.45(7) 3.16(9) 3.75(9) ? Ba3 Ba1g ? 3_6555 3.84(8) 3.13(9) 4.82(9) ? Ba3 Ba1g ? 3_6565 3.82(8) 2.97(9) 4.64(9) ? Ba4 Ba1g ? 1_6655 3.01(8) 2.86(10) 3.10(10) ? Ba4 Ba1g ? 4_6555 3.43(9) 3.19(10) 3.66(10) ? Ba1g Ba1g ? 1_5545 4.66(9) 2.94(9) 6.85(9) ? Ba1g Ba1g ? 1_5565 4.63(9) 2.94(9) 6.85(9) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 89.1(17) 82.2(15) 98.5(18) ? Ba1 Ba1 Ba2 3_5555 ? ? 135.1(14) 128.6(15) 138.6(13) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 83.0(13) 73.8(13) 90.4(14) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 148.6(18) 135.9(18) 159.2(17) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 82.0(13) 74.8(13) 88.9(14) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 145.8(18) 138.1(17) 154.2(15) ? Ba1 Ba1 Ba1g 3_5555 ? ? 73.9(15) 57.7(12) 92.5(16) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 52.5(11) 44.9(11) 63.8(14) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 102.3(16) 93.4(17) 121.4(15) ? Ba1 Ba1 Ba2 3_5565 ? ? 135.2(14) 132.3(15) 139.4(15) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 149.0(18) 139.6(17) 158.8(18) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 83.0(13) 76.3(14) 86.1(12) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 146.5(18) 135.3(16) 157.2(17) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 82.2(13) 76.5(13) 89.4(14) ? Ba1 Ba1 Ba1g 3_5565 ? ? 72.7(15) 56.8(13) 93.6(17) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 102.6(16) 84.4(15) 120.6(15) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 53.1(11) 43.7(10) 67.9(14) ? Ba2 Ba1 Ba3 ? ? 2_4555 59.5(14) 55.4(14) 62.9(13) ? Ba2 Ba1 Ba3 ? ? 2_4565 59.6(14) 53.1(11) 65.3(15) ? Ba2 Ba1 Ba4 ? ? 3_6655 59.8(13) 54.9(14) 64.9(14) ? Ba2 Ba1 Ba4 ? ? 3_6665 59.9(14) 52.0(12) 66.6(15) ? Ba2 Ba1 Ba1g ? ? ? 114.9(16) 107.3(14) 120.3(16) ? Ba2 Ba1 Ba1g ? ? 3_5555 104.7(15) 98.8(13) 110.4(16) ? Ba2 Ba1 Ba1g ? ? 3_5565 104.8(15) 97.8(13) 112.5(18) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 88.0(16) 82.0(14) 94.2(17) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 61.9(16) 56.6(16) 69.0(16) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 119(2) 109(2) 129(2) ? Ba3 Ba1 Ba1g 2_4555 ? ? 76.8(16) 62.2(15) 88.6(17) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 96.0(14) 81.7(13) 112.6(16) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 156.9(19) 145(2) 166.3(16) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 119(2) 109(2) 129(2) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 62.0(16) 55.0(15) 70.4(17) ? Ba3 Ba1 Ba1g 2_4565 ? ? 75.9(16) 61.2(15) 97.3(15) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 156.5(18) 139.4(16) 171.5(18) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 96.5(14) 82.9(13) 116.4(19) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 87.0(16) 82.6(16) 92.7(16) ? Ba4 Ba1 Ba1g 3_6655 ? ? 133.4(17) 110.0(15) 150.2(17) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 47.8(15) 39.2(12) 55.2(15) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 97.6(14) 88.1(17) 105.9(13) ? Ba4 Ba1 Ba1g 3_6665 ? ? 132.5(17) 112.2(16) 151.7(16) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 97.5(14) 81.3(14) 108.5(11) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 48.1(15) 40.6(14) 59.4(18) ? Ba1g Ba1 Ba1g ? ? 3_5555 126.1(18) 110.7(16) 139.2(16) ? Ba1g Ba1 Ba1g ? ? 3_5565 122.6(17) 105.1(13) 144(2) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 72.0(13) 49.9(13) 97.9(10) ? Ba1 Ba2 Ba2 ? ? 3_5655 135.1(15) 128.0(16) 138.8(14) ? Ba1 Ba2 Ba2 ? ? 3_5665 135.2(15) 131.9(17) 138.9(16) ? Ba1 Ba2 Ba3 ? ? 2_4555 58.6(13) 53.7(12) 66.9(15) ? Ba1 Ba2 Ba3 ? ? 2_4565 58.5(13) 54.6(12) 62.9(15) ? Ba1 Ba2 Ba4 ? ? 3_6655 58.9(13) 53.0(12) 65.4(15) ? Ba1 Ba2 Ba4 ? ? 3_6665 58.7(13) 53.0(12) 62.7(14) ? Ba1 Ba2 Ba1g ? ? 2_4565 110.2(14) 106.6(13) 113.2(14) ? Ba1 Ba2 Ba1g ? ? 4_5555 108.3(17) 100.2(17) 116.5(17) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 89.1(17) 82.9(16) 99.2(18) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 83.9(13) 75.4(14) 88.7(13) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 149.5(18) 138.9(16) 159.7(18) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 82.8(13) 79.6(13) 88.0(14) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 146.9(18) 138.1(15) 158.3(18) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 98.0(15) 86.4(15) 114.0(15) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 78.5(16) 66.0(14) 95.0(18) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 149.3(18) 136.3(16) 159.7(18) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 84.0(13) 77.6(14) 89.2(14) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 146.7(18) 136.9(17) 160.1(18) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 83.2(13) 77.2(13) 90.0(13) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 49.2(11) 38.6(9) 65.6(14) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 77.3(16) 59.0(13) 101.7(18) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 86.9(16) 80.5(13) 92.5(16) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 61.2(15) 53.3(15) 68.9(16) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 117(2) 109.0(17) 127(2) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 160.2(17) 147.0(19) 169.0(15) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 72.4(16) 56.6(15) 87.3(14) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 117(2) 108.9(19) 127(2) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 61.3(15) 55.0(15) 66.9(16) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 99.6(14) 87.8(13) 117.5(19) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 71.9(16) 52.7(15) 91.2(15) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 85.9(15) 81.5(13) 91.6(17) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 100.4(14) 93.9(17) 112.2(12) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 130.5(18) 105.4(16) 144.3(18) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 54.2(15) 47.8(13) 68.1(17) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 129.8(18) 109.2(16) 149.1(17) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 123.8(18) 103.7(14) 147(2) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 88.0(18) 80.4(16) 94.4(19) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 61.9(15) 54.6(15) 70.1(16) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 119.2(18) 110.5(18) 127.5(19) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 83.4(15) 79.8(16) 86.6(14) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 149(3) 143(3) 158(3) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 59.5(13) 55.3(12) 63.0(13) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 96.4(15) 83.0(12) 113.4(19) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6565 160(2) 152(3) 167.5(17) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 118.9(18) 110.3(17) 127.3(19) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 62.0(15) 53.2(14) 67.9(15) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 149(3) 141(3) 160(2) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 83.5(15) 78.3(14) 89.6(16) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 59.4(13) 53.0(13) 64.7(12) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 160(2) 151(2) 170.5(19) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6565 96.8(15) 80.4(14) 118(2) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 86.8(17) 80.1(16) 92.1(19) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 82.1(15) 78.6(13) 84.7(14) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 146(3) 141(2) 156(3) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 59.8(13) 54.4(10) 63.6(14) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 50.8(11) 41.1(8) 57.5(15) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6565 101(2) 95.3(17) 111(2) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 146(3) 138(3) 154(3) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 82.4(15) 78.4(15) 87.5(16) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 59.8(13) 55.2(11) 64.5(14) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 101(2) 86(2) 106(2) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6565 50.9(12) 42.0(9) 62.2(16) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 89.1(17) 86.7(16) 91.3(19) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.3(16) 133.7(16) 137.5(17) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 48.9(15) 39.3(13) 56.4(17) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6565 100.2(19) 89.9(19) 110.1(19) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 135.5(16) 134.2(17) 136.1(15) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 100.4(19) 86(2) 110.2(19) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6565 49.1(15) 41.9(13) 58.4(18) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 108.2(18) 104.0(13) 114(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6565 108.3(18) 104.5(15) 112(2) ? Ba1g Ba3 Ba1g 3_6555 ? 3_6565 73.7(17) 54.2(18) 97.0(16) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 87.0(17) 82.3(16) 93.3(19) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 61.3(15) 55.4(15) 71.1(15) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 117.5(18) 110.1(15) 126.6(19) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 84.1(15) 77.4(15) 88.5(18) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 150(3) 143(2) 157(3) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 58.7(13) 54.0(11) 63.1(14) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 76.2(18) 62.3(15) 93(2) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 131(2) 112.8(16) 153(2) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 117.2(18) 110.2(16) 126.1(19) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 61.5(15) 53.4(15) 69.8(15) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 150(3) 140(3) 158(2) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 84.3(15) 81.3(15) 86.2(16) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 58.6(13) 55.0(12) 62.8(12) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 75.3(18) 58.6(16) 94(2) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 130(2) 113.9(18) 153(2) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 85.9(17) 81.6(15) 93.1(18) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 82.8(15) 77.1(14) 88.1(16) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 147(3) 138(2) 155(3) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 59.0(13) 53.5(11) 65.2(14) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 133(2) 110.9(16) 159(2) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 72.8(17) 61.2(15) 82.4(18) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 146(3) 135(3) 154(3) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 83.1(15) 80.2(16) 87.1(14) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 59.0(13) 56.1(11) 63.9(14) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 132(2) 114.9(18) 155(2) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 72.1(17) 53.4(14) 87.5(19) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 89.1(17) 86.7(16) 91.3(19) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.3(16) 133.7(16) 137.5(17) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 75.1(19) 57.4(18) 95(2) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 74.8(18) 60.6(16) 83.7(18) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 135.5(16) 134.2(17) 136.1(16) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 74.3(19) 54.9(17) 89(2) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 74.2(18) 61.5(16) 91.3(18) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 113(2) 110(2) 116(2) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 110(2) 108.0(17) 112.9(19) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 129.6(18) 116.4(18) 142(2) ? Ba1 Ba1g Ba1 ? ? 3_5555 53.6(11) 41.4(11) 60.4(11) ? Ba1 Ba1g Ba1 ? ? 3_5565 54.1(11) 40.7(11) 60.4(11) ? Ba1 Ba1g Ba2 ? ? 2_5565 120(2) 97.9(15) 140(2) ? Ba1 Ba1g Ba2 ? ? 4_5455 157(2) 133(2) 179(2) ? Ba1 Ba1g Ba3 ? ? 3_6555 124.3(18) 99.6(15) 144.5(19) ? Ba1 Ba1g Ba3 ? ? 3_6565 125.2(18) 99.1(15) 143(2) ? Ba1 Ba1g Ba4 ? ? 1_4455 88.8(16) 77.7(16) 97.2(16) ? Ba1 Ba1g Ba4 ? ? 4_6455 82.7(19) 77.7(17) 88.7(19) ? Ba1 Ba1g Ba1g ? ? 1_5545 89.2(13) 70.2(11) 111.6(13) ? Ba1 Ba1g Ba1g ? ? 1_5565 90.7(13) 67.1(11) 109.4(12) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 71.7(8) 64.8(9) 77.0(8) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 164.7(18) 147.1(16) 179(2) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 127(2) 102.8(15) 152(2) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 71.7(15) 58.0(11) 92.9(19) ? Ba1 Ba1g Ba3 3_5555 ? 3_6565 112.2(17) 105.8(16) 118.7(19) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 56.0(14) 46.6(12) 62.6(14) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 118.1(18) 95.6(14) 132(2) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 53.9(9) 38.6(6) 73.1(12) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 126.0(10) 107.9(11) 141.7(7) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 109.9(17) 84.7(12) 142(2) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 128(2) 104.5(16) 153(2) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 112.4(17) 106.6(17) 120.3(18) ? Ba1 Ba1g Ba3 3_5565 ? 3_6565 72.3(16) 60.4(11) 90(2) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 56.5(14) 45.3(12) 64.8(15) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 119.0(18) 95.3(15) 135.2(18) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 125.2(10) 108.6(13) 138.9(7) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 54.4(10) 42.4(7) 71.8(13) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 53.3(12) 38.6(12) 60.8(12) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 110.0(13) 103.6(13) 115.0(13) ? Ba2 Ba1g Ba3 2_5565 ? 3_6565 71.1(14) 54.1(11) 82.3(16) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 126.2(19) 101.6(16) 144(2) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 53.5(13) 44.6(11) 58.8(14) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 124.2(11) 109.4(12) 135.7(10) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 55.8(10) 42.4(7) 70.1(13) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 56.8(14) 48.0(13) 67.2(15) ? Ba2 Ba1g Ba3 4_5455 ? 3_6565 57.0(15) 46.6(13) 65.6(16) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 91(2) 85.4(19) 97(2) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 85.7(16) 76.0(16) 94.5(16) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 89.4(13) 68.3(11) 113.7(12) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 90.3(13) 67.2(11) 112.0(12) ? Ba3 Ba1g Ba3 3_6555 ? 3_6565 73.5(14) 69.7(13) 76.7(14) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 56.1(16) 46.0(14) 66.4(18) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 122.6(17) 100.7(15) 136.9(15) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 53.0(13) 39.7(10) 71.5(17) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 127.0(18) 112.0(16) 142.0(19) ? Ba3 Ba1g Ba4 3_6565 ? 1_4455 56.5(16) 48.8(14) 68.4(18) ? Ba3 Ba1g Ba4 3_6565 ? 4_6455 123.6(16) 96.7(15) 137.8(14) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5545 126.4(18) 109.5(18) 143.7(18) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5565 53.6(13) 39.6(10) 71.6(18) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 159(2) 136(2) 179.7(18) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 89.5(17) 65.4(14) 115(2) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 90.5(17) 68.6(14) 116(2) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 89.6(16) 71.7(11) 109.9(19) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 90.4(16) 67.5(11) 106.6(18) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 176.2(18) 171(2) 180.0(5) ? data_III _chemical_name_systematic 'BaIVb at high pressure of 18.2 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba _chemical_formula_weight 137.3 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.5313 _cell_length_b 11.6527 _cell_length_c 4.6109 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 619.5702 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.82(4) 1 0 0 0 1 0 0 0 1 2 0.013(9) 0 1 0 1 0 0 0 0 -1 3 0.17(4) 1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.092000 1.366000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 314 _cell_measurement_theta_min 3.525 _cell_measurement_theta_max 19.05 _cell_measurement_temperature 293 _cell_measurement_pressure 18.2 _cell_special_details 'Pressure measurement is of 18.2 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.8895 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 5.903 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.57655 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 18.2 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 phi 142.00 218.00 0.5000 1.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 152 ; _diffrn_reflns_number 18573 _diffrn_reflns_theta_min 1.6374 _diffrn_reflns_theta_max 23.0283 _diffrn_reflns_theta_full 23.0207 _diffrn_measured_fraction_theta_full 0.3743 _diffrn_reflns_av_R_equivalents 0.0590 _diffrn_reflns_av_unetI/netI 0.3471 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 11105 _reflns_number_gt 629 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0928 _refine_ls_wR_factor_gt 0.0658 _refine_ls_R_factor_all 0.0928 _refine_ls_wR_factor_ref 0.0658 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_goodness_of_fit_gt 1.04 _refine_ls_number_reflns 629 _refine_ls_number_parameters 70 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0493 _refine_ls_shift/su_mean 0.0081 _refine_diff_density_max 1.66 _refine_diff_density_min -1.49 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 560(70) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba -0.0029(13) 0.10109(19) 0.2545(14) Uiso 0.0173(8) 4 1 d ? ? ? Ba2 Ba -0.0029(13) 0.39891(19) 0.2545(14) Uiso 0.0173(8) 4 1 d ? ? ? Ba3 Ba 0.64874(15) 0.2524(16) 0.2503(14) Uiso 0.0203(8) 4 1 d ? ? ? Ba4 Ba 0.14874(15) 0.7524(16) 0.2503(14) Uiso 0.0203(8) 4 1 d ? ? ? Ba1g Ba 0.2454(11) -0.0002(11) 0.135(3) Uiso 0.0125(16) 4 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0018(17) -0.0034(3) Ba1y1 0.0000(4) 0.0018(15) Ba1z1 0.009(2) -0.0002(8) Ba1x2 -0.0010(12) -0.0001(5) Ba1y2 -0.0002(7) 0.0008(15) Ba1z2 0.000(3) 0.0027(11) Ba1x3 0.009(2) 0.005(3) Ba1y3 0.0001(9) -0.0131(8) Ba1z3 -0.001(3) -0.0012(10) Ba2x1 -0.0018(17) -0.0034(3) Ba2y1 0.0000(4) -0.0018(15) Ba2z1 0.009(2) -0.0002(8) Ba2x2 -0.0010(12) -0.0001(5) Ba2y2 0.0002(7) -0.0008(15) Ba2z2 0.000(3) 0.0027(11) Ba2x3 0.009(2) 0.005(3) Ba2y3 -0.0001(9) 0.0131(8) Ba2z3 -0.001(3) -0.0012(10) Ba3x1 -0.0002(4) 0.0003(17) Ba3y1 0.001(2) -0.0014(8) Ba3z1 -0.002(2) 0.0010(8) Ba3x2 -0.0008(6) 0.000(2) Ba3y2 -0.0001(15) 0.0001(7) Ba3z2 -0.005(3) -0.0003(10) Ba3x3 0.0003(9) 0.0040(17) Ba3y3 0.0157(10) 0.0012(9) Ba3z3 -0.009(2) -0.0045(10) Ba4x1 -0.0002(4) 0.0003(17) Ba4y1 0.001(2) -0.0014(8) Ba4z1 -0.002(2) 0.0010(8) Ba4x2 -0.0008(6) 0.000(2) Ba4y2 -0.0001(15) 0.0001(7) Ba4z2 -0.005(3) -0.0003(10) Ba4x3 0.0003(9) 0.0040(17) Ba4y3 0.0157(10) 0.0012(9) Ba4z3 -0.009(2) -0.0045(10) Ba1gx1 0.0008(17) 0.008(3) Ba1gy1 0.015(2) 0.015(2) Ba1gz1 0.180(3) 0.146(3) Ba1gx2 0.0015(15) 0.012(2) Ba1gy2 0.0152(13) 0.007(3) Ba1gz2 0.114(2) -0.045(4) Ba1gx3 0.0081(18) 0.0054(19) Ba1gy3 0.003(2) 0.0123(14) Ba1gz3 0.035(3) -0.093(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.33(4) 3.18(5) 3.45(5) ? Ba1 Ba1 ? 3_5565 3.27(4) 3.25(5) 3.31(5) ? Ba1 Ba2 ? ? 3.47(5) 3.13(6) 3.80(6) ? Ba1 Ba3 ? 2_4555 3.38(5) 3.14(6) 3.58(6) ? Ba1 Ba3 ? 2_4565 3.35(5) 3.20(6) 3.50(6) ? Ba1 Ba4 ? 3_6655 3.35(5) 3.22(6) 3.47(6) ? Ba1 Ba4 ? 3_6665 3.32(5) 3.19(6) 3.48(6) ? Ba1 Ba1g ? ? 3.27(8) 2.80(9) 4.03(9) ? Ba1 Ba1g ? 3_5555 3.61(8) 2.87(9) 4.65(9) ? Ba1 Ba1g ? 3_5565 4.21(7) 3.19(8) 5.41(8) ? Ba2 Ba2 ? 3_5655 3.33(4) 3.27(5) 3.38(5) ? Ba2 Ba2 ? 3_5665 3.27(4) 3.22(5) 3.33(5) ? Ba2 Ba3 ? 2_4555 3.41(5) 3.30(6) 3.54(6) ? Ba2 Ba3 ? 2_4565 3.38(5) 3.28(6) 3.52(6) ? Ba2 Ba4 ? 3_6655 3.38(5) 3.17(5) 3.57(5) ? Ba2 Ba4 ? 3_6665 3.34(5) 3.09(6) 3.58(6) ? Ba2 Ba1g ? 2_4555 3.71(8) 3.06(9) 4.62(9) ? Ba2 Ba1g ? 2_4565 4.28(7) 3.04(8) 5.56(8) ? Ba2 Ba1g ? 4_5555 3.37(8) 3.01(9) 3.95(9) ? Ba3 Ba4 ? 3_7655 3.29(5) 3.23(6) 3.38(6) ? Ba3 Ba4 ? 3_7665 3.29(5) 3.22(6) 3.37(6) ? Ba3 Ba4 ? 4_6455 3.43(6) 3.32(8) 3.53(8) ? Ba3 Ba1g ? 2_5555 3.67(7) 3.11(9) 4.60(9) ? Ba3 Ba1g ? 2_5565 4.26(7) 3.18(8) 5.59(8) ? Ba3 Ba1g ? 3_6555 3.73(7) 2.83(9) 4.80(9) ? Ba3 Ba1g ? 3_6565 4.34(7) 3.46(8) 5.35(8) ? Ba4 Ba1g ? 1_6655 3.27(8) 2.59(9) 3.89(9) ? Ba4 Ba1g ? 4_6555 3.35(8) 2.56(9) 4.08(9) ? Ba1g Ba1g ? 1_5545 4.64(6) 2.80(6) 7.16(6) ? Ba1g Ba1g ? 1_5565 4.62(6) 2.80(6) 7.16(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 88.6(11) 84.4(12) 91.6(12) ? Ba1 Ba1 Ba2 3_5555 ? ? 135.0(11) 132.9(12) 136.9(13) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 82.0(11) 78.7(11) 85.3(11) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 146(2) 139(2) 155(2) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 83.0(11) 76.7(12) 88.8(12) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 149(2) 143(2) 156(2) ? Ba1 Ba1 Ba1g 3_5555 ? ? 67.0(16) 45.6(14) 87.5(17) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 56.2(15) 44.0(14) 78.7(17) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 105.8(16) 88.6(16) 119.1(14) ? Ba1 Ba1 Ba2 3_5565 ? ? 136.0(11) 134.9(11) 137.9(11) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 146(2) 139.8(19) 153(2) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 83.3(11) 78.7(11) 88.1(11) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 149(2) 140.1(18) 157.6(19) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 84.4(11) 77.2(10) 92.3(10) ? Ba1 Ba1 Ba1g 3_5565 ? ? 80.1(17) 59.4(16) 95.6(16) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 96.4(17) 82.5(18) 106.7(15) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 49.5(14) 42.5(12) 60.1(15) ? Ba2 Ba1 Ba3 ? ? 2_4555 59.6(11) 56.9(11) 62.9(12) ? Ba2 Ba1 Ba3 ? ? 2_4565 59.4(11) 54.5(10) 64.6(11) ? Ba2 Ba1 Ba4 ? ? 3_6655 59.4(11) 55.3(10) 63.6(12) ? Ba2 Ba1 Ba4 ? ? 3_6665 59.1(11) 53.3(10) 65.4(11) ? Ba2 Ba1 Ba1g ? ? ? 111(2) 103(2) 119(2) ? Ba2 Ba1 Ba1g ? ? 3_5555 108.9(18) 104(2) 112.4(17) ? Ba2 Ba1 Ba1g ? ? 3_5565 106.9(16) 98.2(12) 118(2) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 86.7(14) 81.5(12) 92.0(15) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 61.4(13) 57.0(13) 66.0(13) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 118.7(14) 110.3(13) 127.3(15) ? Ba3 Ba1 Ba1g 2_4555 ? ? 67.4(16) 52.0(14) 86.1(18) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 104.4(13) 87.6(11) 127.7(15) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 161.3(17) 154.9(12) 167(2) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 118.6(14) 110.3(14) 127.4(16) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 61.9(13) 57.8(12) 65.8(14) ? Ba3 Ba1 Ba1g 2_4565 ? ? 80.1(17) 55.6(15) 99(2) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 156.6(19) 132.5(16) 172.7(15) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 93.2(12) 76.6(11) 117.2(13) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 87.7(14) 82.9(13) 92.9(16) ? Ba4 Ba1 Ba1g 3_6655 ? ? 122.1(15) 98.5(12) 142.9(19) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 55.5(15) 43.4(14) 72.2(16) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 105.2(17) 96.6(19) 114.5(17) ? Ba4 Ba1 Ba1g 3_6665 ? ? 139.9(17) 112.5(14) 165(2) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 95.6(18) 75.2(16) 112.1(19) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 49.5(13) 40.0(13) 67.9(15) ? Ba1g Ba1 Ba1g ? ? 3_5555 122.1(18) 101.2(14) 141(2) ? Ba1g Ba1 Ba1g ? ? 3_5565 127.6(17) 113.6(13) 140.8(18) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 70.7(14) 45.2(13) 97.2(15) ? Ba1 Ba2 Ba2 ? ? 3_5655 135.0(11) 134.1(13) 136.3(11) ? Ba1 Ba2 Ba2 ? ? 3_5665 136.0(11) 134.5(12) 137.4(13) ? Ba1 Ba2 Ba3 ? ? 2_4555 58.8(11) 52.5(9) 65.3(11) ? Ba1 Ba2 Ba3 ? ? 2_4565 58.5(11) 54.0(10) 63.1(11) ? Ba1 Ba2 Ba4 ? ? 3_6655 58.5(11) 54.2(10) 63.3(11) ? Ba1 Ba2 Ba4 ? ? 3_6665 58.2(11) 55.2(11) 61.2(11) ? Ba1 Ba2 Ba1g ? ? 2_4555 108.8(18) 98.4(16) 118(2) ? Ba1 Ba2 Ba1g ? ? 2_4565 106.1(16) 99.0(18) 112.1(19) ? Ba1 Ba2 Ba1g ? ? 4_5555 111(2) 103.0(19) 124(2) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 88.6(11) 86.6(11) 90.8(12) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 82.7(11) 76.7(11) 88.7(10) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 147(2) 137.9(19) 156(2) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 83.8(11) 79.3(10) 88.2(10) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 150(2) 145.8(19) 154(2) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4555 57.0(15) 47.0(15) 74.6(16) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 105.8(16) 92.9(17) 115.9(13) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 67.7(16) 50.2(14) 86.4(17) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 147(2) 138.5(19) 155(2) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 84.0(11) 79.3(11) 88.8(12) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 150(2) 143.5(19) 156(2) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 85.2(11) 81.5(12) 89.8(11) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4555 96.3(16) 78.1(17) 117.3(16) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 50.6(14) 41.8(14) 67.4(16) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 80.4(17) 53.8(14) 100.3(17) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 85.6(14) 82.3(13) 88.0(16) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 60.8(13) 56.9(13) 64.7(13) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 117.0(14) 108.1(14) 126.1(16) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4555 104.7(13) 84.0(13) 129.8(15) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 160.0(17) 149(2) 172.9(14) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 67.1(16) 45.0(13) 87.5(16) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 116.9(14) 108.1(13) 125.9(15) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 61.4(13) 56.6(12) 65.5(15) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4555 154.4(18) 134.1(16) 169.7(19) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 94.0(12) 79.7(11) 114.4(14) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 80.0(17) 61.5(15) 94.5(17) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 86.9(14) 79.3(12) 94.7(15) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4555 56.0(14) 39.9(13) 75.6(16) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 103.9(17) 91.2(16) 117.5(18) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 121.9(15) 94.7(12) 145.0(16) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4555 95.3(18) 77.1(16) 109.4(19) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 49.8(13) 45.4(15) 58.9(15) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 138.5(17) 115.9(13) 158.9(19) ? Ba1g Ba2 Ba1g 2_4555 ? 2_4565 69.4(14) 44.4(12) 102.5(15) ? Ba1g Ba2 Ba1g 2_4555 ? 4_5555 123.4(17) 105.0(13) 144.6(19) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 129.1(16) 115.1(13) 147.8(19) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 86.7(14) 80.7(12) 92.5(14) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 61.5(11) 55.0(11) 68.6(11) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 117.5(17) 111.6(19) 124.1(16) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 83.8(13) 80.2(11) 87.3(13) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 149.5(18) 141.5(16) 157.7(17) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 58.8(11) 56.1(11) 61.7(12) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5555 55.4(15) 42.5(14) 73.1(15) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5565 104.1(15) 85.0(15) 115.0(14) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 105.7(12) 89.5(10) 130.7(14) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6565 160.1(17) 150.5(17) 167(2) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 117.3(17) 112.3(18) 123.1(16) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 62.0(11) 55.2(11) 69.0(11) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 149.3(18) 138.2(19) 160(2) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 84.2(13) 82.0(13) 86.1(13) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 58.5(12) 55.3(11) 62.3(13) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5555 94.5(16) 75.0(15) 110.3(17) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5565 48.6(14) 41.9(13) 61.7(16) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 154.0(17) 137.8(15) 167.9(19) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6565 93.6(11) 79.4(10) 118.4(12) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 85.6(13) 81.9(12) 88.1(13) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 82.6(13) 78.6(14) 86.0(13) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 146.8(17) 134.9(19) 159(2) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 59.1(11) 55.6(10) 62.9(11) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5555 104.8(12) 83.5(12) 126.8(14) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5565 160.5(18) 145.3(17) 173.5(17) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 56.3(15) 46.1(13) 77.9(17) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6565 103.2(15) 89.7(15) 120.8(16) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 146.6(17) 135.6(16) 157.4(16) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 83.3(13) 76.7(13) 90.1(12) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 58.8(12) 54.4(11) 63.1(12) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5555 154.6(18) 130.7(14) 167(2) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5565 93.4(12) 80.1(10) 111.7(14) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 93.6(16) 80.4(17) 103.8(15) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6565 49.7(14) 43.2(13) 61.6(15) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 88.9(15) 87.6(15) 90.0(15) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.1(11) 134.2(12) 136.1(12) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5555 57.4(15) 38.2(13) 78.5(17) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5565 106.0(16) 86.0(17) 119.9(16) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 54.9(14) 39.8(14) 74.9(17) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6565 103.6(16) 89.9(16) 119.5(13) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 135.2(11) 134.0(10) 136.1(11) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5555 97.2(17) 74.1(16) 111.6(18) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5565 50.0(13) 42.3(12) 59.5(15) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 93.9(17) 78.7(18) 110.7(15) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6565 48.1(13) 36.7(13) 67.3(14) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5555 107.9(18) 102.5(16) 111.5(18) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5565 105.7(16) 100.1(13) 114.0(19) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 109.6(18) 102.8(16) 116(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6565 106.6(15) 102.5(13) 114.0(17) ? Ba1g Ba3 Ba1g 2_5555 ? 2_5565 70.2(13) 42.1(11) 96.7(14) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6555 107.7(17) 81.3(11) 134(2) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6565 140.9(18) 124.5(15) 151.3(15) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6555 140.3(19) 125.6(19) 152.6(14) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6565 88.6(13) 64.3(10) 123.5(17) ? Ba1g Ba3 Ba1g 3_6555 ? 3_6565 68.1(13) 45.1(12) 97.9(14) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 87.7(14) 83.1(13) 91.9(15) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 62.0(11) 57.6(11) 66.9(11) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 119.4(17) 115.7(18) 123.4(13) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 82.9(13) 76.1(13) 90.1(13) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 148.9(18) 139.2(16) 158(2) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 59.7(12) 55.8(9) 63.5(10) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 66.7(16) 47.3(14) 87.6(17) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 124.0(14) 101.7(11) 153.5(16) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 119.2(17) 115.7(13) 123(2) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 62.7(11) 57.1(11) 68.6(11) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 148.8(18) 137.5(16) 160.0(18) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 83.3(13) 80.0(12) 87.1(11) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 59.5(12) 56.8(11) 61.7(11) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 79.9(16) 57.9(14) 96.8(15) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 138.7(16) 115.9(13) 162.3(18) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 87.0(14) 80.5(12) 93.7(14) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 81.8(13) 80.2(13) 83.7(12) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 146.2(17) 136.8(15) 155.5(18) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 60.1(12) 57.6(11) 62.6(11) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 122.5(14) 94.8(12) 146.4(18) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 68.0(16) 49.1(14) 94.0(17) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 146.0(17) 137.6(19) 154(2) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 82.5(13) 78.5(13) 85.5(13) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 59.8(12) 58.6(11) 61.0(13) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 140.4(16) 111.0(13) 163(2) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 78.9(16) 61.9(17) 96.2(15) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 88.9(15) 87.6(15) 90.0(15) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.1(11) 134.2(10) 136.1(11) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 69.8(16) 46.1(13) 93.8(18) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 67.8(16) 49.9(13) 92.8(19) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 135.2(11) 134.0(12) 136.1(12) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 83.2(17) 60.8(14) 101.8(19) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 79.4(16) 63.4(16) 101.9(18) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 110(2) 107(2) 113(2) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 112(2) 107.3(17) 115(2) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 126(2) 99.7(14) 138(2) ? Ba1 Ba1g Ba1 ? ? 3_5555 56.8(14) 47.5(10) 64.0(18) ? Ba1 Ba1g Ba1 ? ? 3_5565 50.3(12) 37.2(8) 63.8(17) ? Ba1 Ba1g Ba2 ? ? 2_5555 127(2) 105.1(13) 141(2) ? Ba1 Ba1g Ba2 ? ? 2_5565 114.2(17) 81.1(10) 150(2) ? Ba1 Ba1g Ba2 ? ? 4_5455 149.0(18) 110.6(11) 179.2(18) ? Ba1 Ba1g Ba3 ? ? 2_4555 57.3(15) 50.5(12) 61.2(17) ? Ba1 Ba1g Ba3 ? ? 2_4565 51.2(14) 36.1(10) 63.9(16) ? Ba1 Ba1g Ba3 ? ? 3_6555 128(2) 101.1(14) 150(3) ? Ba1 Ba1g Ba3 ? ? 3_6565 112.0(17) 82.6(10) 140(3) ? Ba1 Ba1g Ba4 ? ? 1_4455 86(2) 73.6(13) 99(3) ? Ba1 Ba1g Ba4 ? ? 4_6455 85(2) 68.2(13) 98(2) ? Ba1 Ba1g Ba1g ? ? 1_5545 98.6(18) 73.3(11) 123(2) ? Ba1 Ba1g Ba1g ? ? 1_5565 80.8(16) 55.0(9) 111(2) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 70.4(14) 59.7(11) 79.8(17) ? Ba1 Ba1g Ba2 3_5555 ? 2_5555 121.8(14) 84.2(10) 172(2) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 159.6(18) 127.2(13) 179(2) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 129(2) 99.6(14) 149(3) ? Ba1 Ba1g Ba3 3_5555 ? 2_4555 75.4(16) 60.7(9) 89(2) ? Ba1 Ba1g Ba3 3_5555 ? 2_4565 107.7(19) 91.0(15) 115(2) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 75.9(17) 53.8(11) 99(2) ? Ba1 Ba1g Ba3 3_5555 ? 3_6565 106.0(18) 95.6(15) 118(2) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 57.8(15) 44.6(10) 70(2) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 127(2) 105.3(14) 140(3) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 61.6(14) 41.6(9) 89(2) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 118(2) 96.1(13) 139(2) ? Ba1 Ba1g Ba2 3_5565 ? 2_5555 157.5(17) 124.9(12) 179.0(18) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 97.8(11) 67.6(8) 136.4(15) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 111.7(16) 83.1(10) 135(2) ? Ba1 Ba1g Ba3 3_5565 ? 2_4555 107.2(19) 90.4(13) 118(2) ? Ba1 Ba1g Ba3 3_5565 ? 2_4565 64.6(12) 45.6(7) 90.7(19) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 105.5(18) 96.8(14) 115(2) ? Ba1 Ba1g Ba3 3_5565 ? 3_6565 63.0(13) 47.7(9) 78.4(18) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 50.5(12) 39.3(8) 62.9(18) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 114.3(17) 79.6(10) 148(3) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 132(2) 108.8(13) 150(2) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 47.8(13) 36.6(9) 67.6(17) ? Ba2 Ba1g Ba2 2_5555 ? 2_5565 69.1(13) 57.0(10) 79.6(17) ? Ba2 Ba1g Ba2 2_5555 ? 4_5455 55.4(13) 46.4(10) 61.2(16) ? Ba2 Ba1g Ba3 2_5555 ? 2_4555 73.5(16) 56.5(11) 85.9(19) ? Ba2 Ba1g Ba3 2_5555 ? 2_4565 106.1(18) 89.6(14) 129(2) ? Ba2 Ba1g Ba3 2_5555 ? 3_6555 74.9(16) 56.8(9) 93(2) ? Ba2 Ba1g Ba3 2_5555 ? 3_6565 105.3(18) 91.1(14) 114(2) ? Ba2 Ba1g Ba4 2_5555 ? 1_4455 126(2) 99.8(13) 145(3) ? Ba2 Ba1g Ba4 2_5555 ? 4_6455 56.1(14) 44.1(10) 65.2(17) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5545 60.7(14) 42.4(10) 86(2) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5565 119(2) 88.3(12) 143(2) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 48.9(12) 35.3(8) 58.8(14) ? Ba2 Ba1g Ba3 2_5565 ? 2_4555 105.8(18) 89.5(13) 126(2) ? Ba2 Ba1g Ba3 2_5565 ? 2_4565 63.9(13) 46.7(9) 87.5(19) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 105.2(19) 91.1(15) 113(2) ? Ba2 Ba1g Ba3 2_5565 ? 3_6565 63.8(11) 45.6(7) 81.6(18) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 111.3(17) 80.9(10) 136(3) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 51.3(12) 37.8(8) 67.9(19) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 130(2) 111.9(14) 145(3) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 50.2(13) 31.0(9) 69.7(18) ? Ba2 Ba1g Ba3 4_5455 ? 2_4555 125(2) 102.6(14) 138(2) ? Ba2 Ba1g Ba3 4_5455 ? 2_4565 111.8(17) 80.5(10) 146(2) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 56.6(15) 46.1(11) 65.7(18) ? Ba2 Ba1g Ba3 4_5455 ? 3_6565 50.2(13) 38.2(10) 59.2(15) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 84(2) 72.2(14) 95(2) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 84(2) 70.0(13) 101(3) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 99.2(18) 70.9(10) 127(3) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 80.2(16) 55.6(9) 105(2) ? Ba3 Ba1g Ba3 2_4555 ? 2_4565 69.8(13) 56.3(9) 82.8(17) ? Ba3 Ba1g Ba3 2_4555 ? 3_6555 123.3(14) 86.4(9) 173(2) ? Ba3 Ba1g Ba3 2_4555 ? 3_6565 157.4(17) 124.4(12) 179.0(16) ? Ba3 Ba1g Ba4 2_4555 ? 1_4455 129(2) 104.2(13) 148(3) ? Ba3 Ba1g Ba4 2_4555 ? 4_6455 54.8(14) 46.8(12) 61.2(17) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5545 60.2(14) 45.4(9) 84(2) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5565 119.5(19) 87.1(11) 143(2) ? Ba3 Ba1g Ba3 2_4565 ? 3_6555 158.5(17) 128.3(12) 179.8(16) ? Ba3 Ba1g Ba3 2_4565 ? 3_6565 98.1(11) 68.0(7) 139.7(14) ? Ba3 Ba1g Ba4 2_4565 ? 1_4455 113.8(17) 82.3(9) 146(3) ? Ba3 Ba1g Ba4 2_4565 ? 4_6455 50.5(13) 35.2(10) 67.2(19) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5545 129.8(19) 113.9(14) 140(2) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5565 49.9(13) 30.9(7) 73.8(17) ? Ba3 Ba1g Ba3 3_6555 ? 3_6565 67.9(12) 60.3(10) 75.4(15) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 55.3(15) 43.3(11) 63.0(18) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 127(2) 101.5(14) 139(3) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 63.5(14) 40.7(8) 91(2) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 116.1(19) 97.4(12) 131(2) ? Ba3 Ba1g Ba4 3_6565 ? 1_4455 48.6(13) 37.0(10) 59.9(16) ? Ba3 Ba1g Ba4 3_6565 ? 4_6455 113.7(17) 81.1(10) 140(3) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5545 131.2(19) 105.4(13) 152(2) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5565 48.4(12) 37.3(8) 66.1(16) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 151.1(16) 110.4(11) 180(3) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 100.7(18) 68.3(9) 132(2) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 79.1(16) 59.6(9) 107(2) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 96.7(17) 72.9(10) 121(3) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 83.3(16) 50.2(8) 116(2) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 173(2) 165(2) 179(3) ? data_IV _chemical_name_systematic 'BaIVb at high pressure of 18.5 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba1 _chemical_formula_weight 137.33 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.5457 _cell_length_b 11.5882 _cell_length_c 4.599 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 615.3181 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.74(3) 1 0 0 0 1 0 0 0 1 2 0.077(14) 0 1 0 1 0 0 0 0 -1 3 0.18(3) 1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.124000 1.355000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 657 _cell_measurement_theta_min 3.503 _cell_measurement_theta_max 20.121 _cell_measurement_temperature 293 _cell_measurement_pressure 18.5 _cell_special_details 'Pressure measurement is of 18.5 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.9302 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 5.944 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.26827 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 18.5 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_reflns_number 15553 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 22.0823 _diffrn_reflns_theta_full 15.0367 _diffrn_measured_fraction_theta_full 0.578 _diffrn_reflns_av_R_equivalents 0.1465 _diffrn_reflns_av_unetI/netI 0.2517 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 9627 _reflns_number_gt 714 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1531 _refine_ls_wR_factor_gt 0.1046 _refine_ls_R_factor_all 0.1531 _refine_ls_wR_factor_ref 0.1046 _refine_ls_goodness_of_fit_ref 3.97 _refine_ls_goodness_of_fit_gt 3.97 _refine_ls_number_reflns 714 _refine_ls_number_parameters 69 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0425 _refine_ls_shift/su_mean 0.0074 _refine_diff_density_max 2.12 _refine_diff_density_min -2.19 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba -0.0003(4) 0.1011(2) 0.2553(12) Uiso 0.0099(13) 4 1 d ? ? ? Ba2 Ba -0.0003(4) 0.3989(2) 0.2553(12) Uiso 0.0099(13) 4 1 d ? ? ? Ba3 Ba 0.64871(19) 0.2413(8) 0.248(2) Uiso 0.0203(12) 4 1 d ? ? ? Ba4 Ba 0.14871(19) 0.7413(8) 0.248(2) Uiso 0.0203(12) 4 1 d ? ? ? Ba1g Ba 0.2538(11) 0.0006(6) 0.1354(17) Uiso 0.0073(13) 4 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0030(6) -0.0044(3) Ba1y1 -0.0009(5) 0.0172(6) Ba1z1 0.0135(18) -0.0034(6) Ba1x2 0.0051(11) -0.0022(4) Ba1y2 0.0066(7) -0.0001(6) Ba1z2 0.013(2) 0.0014(8) Ba1x3 -0.0036(10) -0.0153(8) Ba1y3 0.0038(7) 0.0071(8) Ba1z3 -0.019(3) -0.0044(8) Ba2x1 -0.0030(6) -0.0044(3) Ba2y1 0.0009(5) -0.0172(6) Ba2z1 0.0135(18) -0.0034(6) Ba2x2 0.0051(11) -0.0022(4) Ba2y2 -0.0066(7) 0.0001(6) Ba2z2 0.013(2) 0.0014(8) Ba2x3 -0.0036(10) -0.0153(8) Ba2y3 -0.0038(7) -0.0071(8) Ba2z3 -0.019(3) -0.0044(8) Ba3x1 -0.0005(4) 0.0024(10) Ba3y1 0.0063(13) -0.0013(5) Ba3z1 -0.004(4) -0.0005(7) Ba3x2 -0.0012(6) -0.0006(11) Ba3y2 0.0064(12) 0.0005(7) Ba3z2 0.001(2) 0.0009(10) Ba3x3 0.0002(6) 0.0097(11) Ba3y3 0.0042(14) -0.0030(9) Ba3z3 -0.009(4) -0.0038(8) Ba4x1 -0.0005(4) 0.0024(10) Ba4y1 0.0063(13) -0.0013(5) Ba4z1 -0.004(4) -0.0005(7) Ba4x2 -0.0012(6) -0.0006(11) Ba4y2 0.0064(12) 0.0005(7) Ba4z2 0.001(2) 0.0009(10) Ba4x3 0.0002(6) 0.0097(11) Ba4y3 0.0042(14) -0.0030(9) Ba4z3 -0.009(4) -0.0038(8) Ba1gx1 -0.0015(14) -0.0008(18) Ba1gy1 0.0135(10) 0.0111(10) Ba1gz1 0.207(2) 0.1376(18) Ba1gx2 0.0020(10) 0.0080(19) Ba1gy2 0.0054(12) -0.0051(12) Ba1gz2 0.1249(18) -0.057(2) Ba1gx3 -0.0002(17) -0.0030(13) Ba1gy3 -0.0020(14) 0.0069(8) Ba1gz3 0.034(3) -0.0965(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.33(3) 3.17(3) 3.46(3) ? Ba1 Ba1 ? 3_5565 3.26(3) 2.92(3) 3.61(3) ? Ba1 Ba2 ? ? 3.45(3) 2.98(3) 3.97(3) ? Ba1 Ba3 ? 2_4555 3.42(4) 3.25(5) 3.65(5) ? Ba1 Ba3 ? 2_4565 3.40(4) 3.25(5) 3.55(5) ? Ba1 Ba4 ? 3_6655 3.41(4) 3.11(5) 3.82(5) ? Ba1 Ba4 ? 3_6665 3.40(4) 3.11(5) 3.69(5) ? Ba1 Ba1g ? ? 3.35(6) 2.87(7) 3.80(7) ? Ba1 Ba1g ? 3_5555 3.73(5) 2.87(6) 4.98(6) ? Ba1 Ba1g ? 3_5565 4.31(5) 3.40(6) 5.48(6) ? Ba2 Ba2 ? 3_5655 3.33(3) 3.11(3) 3.52(3) ? Ba2 Ba2 ? 3_5665 3.26(3) 2.99(3) 3.52(3) ? Ba2 Ba3 ? 2_4555 3.32(4) 3.15(5) 3.50(5) ? Ba2 Ba3 ? 2_4565 3.29(4) 3.08(5) 3.52(5) ? Ba2 Ba4 ? 3_6655 3.31(4) 2.99(5) 3.61(5) ? Ba2 Ba4 ? 3_6665 3.29(4) 2.96(5) 3.52(5) ? Ba2 Ba1g ? 2_4555 3.65(5) 2.92(6) 4.90(6) ? Ba2 Ba1g ? 2_4565 4.24(5) 3.12(6) 5.54(6) ? Ba2 Ba1g ? 4_5555 3.29(6) 3.08(7) 3.67(7) ? Ba3 Ba4 ? 3_7655 3.28(4) 3.15(5) 3.35(5) ? Ba3 Ba4 ? 3_7665 3.30(4) 3.21(5) 3.39(5) ? Ba3 Ba4 ? 4_6455 3.44(4) 3.17(4) 3.70(4) ? Ba3 Ba1g ? 2_5555 3.79(5) 3.21(6) 4.82(6) ? Ba3 Ba1g ? 2_5565 4.36(5) 3.25(6) 5.70(6) ? Ba3 Ba1g ? 3_6555 3.59(5) 2.82(6) 4.86(6) ? Ba3 Ba1g ? 3_6565 4.23(5) 3.28(6) 5.31(6) ? Ba4 Ba1g ? 1_6655 3.43(5) 3.07(6) 3.86(6) ? Ba4 Ba1g ? 4_6555 3.19(5) 2.74(6) 4.02(6) ? Ba1g Ba1g ? 1_5545 4.62(4) 2.88(5) 7.48(5) ? Ba1g Ba1g ? 1_5565 4.60(4) 2.88(5) 7.48(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 89.0(7) 77.5(6) 99.2(8) ? Ba1 Ba1 Ba2 3_5555 ? ? 134.9(8) 125.2(7) 144.8(8) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 83.9(7) 79.7(7) 89.8(7) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 147.9(11) 137.8(9) 155.3(11) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 84.1(7) 76.0(7) 93.8(8) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 148.1(11) 140.3(9) 158.4(12) ? Ba1 Ba1 Ba1g 3_5555 ? ? 68.0(9) 49.4(9) 93.9(9) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 56.7(9) 42.0(7) 75.4(9) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 104.3(8) 82.9(9) 114.6(9) ? Ba1 Ba1 Ba2 3_5565 ? ? 135.9(8) 128.1(7) 140.5(8) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 148.5(11) 141.4(10) 158.8(11) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 85.2(7) 77.8(7) 94.0(8) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 148.5(11) 141.0(12) 155.7(12) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 85.1(7) 80.5(7) 89.4(8) ? Ba1 Ba1 Ba1g 3_5565 ? ? 81.8(9) 59.7(9) 105.3(10) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 95.0(9) 77.5(10) 113.8(8) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 49.4(8) 41.8(7) 62.6(9) ? Ba2 Ba1 Ba3 ? ? 2_4555 57.8(7) 53.0(6) 62.6(7) ? Ba2 Ba1 Ba3 ? ? 2_4565 57.5(7) 50.4(6) 65.0(7) ? Ba2 Ba1 Ba4 ? ? 3_6655 57.7(7) 55.4(7) 61.3(8) ? Ba2 Ba1 Ba4 ? ? 3_6665 57.5(7) 52.5(6) 63.0(7) ? Ba2 Ba1 Ba1g ? ? ? 110.4(10) 107.1(10) 115.4(12) ? Ba2 Ba1 Ba1g ? ? 3_5555 108.6(10) 100.2(9) 117.2(10) ? Ba2 Ba1 Ba1g ? ? 3_5565 106.5(9) 98.1(7) 117.8(10) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 84.9(9) 79.9(8) 88.8(9) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 60.4(8) 55.0(8) 66.5(9) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 115.1(10) 106.3(9) 122.7(10) ? Ba3 Ba1 Ba1g 2_4555 ? ? 68.4(9) 55.4(8) 87.1(9) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 105.3(9) 85.9(8) 125.9(10) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 158.5(10) 148.1(11) 168.1(11) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 115.1(10) 106.4(10) 123.0(11) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 60.6(8) 54.3(8) 64.9(9) ? Ba3 Ba1 Ba1g 2_4565 ? ? 80.5(10) 57.4(9) 104.5(10) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 153.9(11) 131.3(11) 166.4(12) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 94.4(9) 78.9(8) 118.8(9) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 85.3(9) 75.8(7) 94.3(9) ? Ba4 Ba1 Ba1g 3_6655 ? ? 122.8(10) 98.4(8) 145.1(11) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 57.2(9) 45.3(7) 73.0(10) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 103.6(10) 86.2(10) 117.7(10) ? Ba4 Ba1 Ba1g 3_6665 ? ? 138.3(11) 112.9(9) 163.3(11) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 94.6(10) 70.5(9) 105.4(11) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 50.9(8) 41.8(7) 64.3(9) ? Ba1g Ba1 Ba1g ? ? 3_5555 122.9(11) 104.5(10) 138.3(12) ? Ba1g Ba1 Ba1g ? ? 3_5565 129.6(11) 110.2(11) 148.4(10) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 68.1(9) 45.4(9) 95.7(9) ? Ba1 Ba2 Ba2 ? ? 3_5655 134.8(8) 124.5(8) 143.8(8) ? Ba1 Ba2 Ba2 ? ? 3_5665 136.0(8) 128.1(7) 141.0(8) ? Ba1 Ba2 Ba3 ? ? 2_4555 60.7(7) 53.6(6) 64.2(7) ? Ba1 Ba2 Ba3 ? ? 2_4565 60.4(7) 57.0(7) 64.8(7) ? Ba1 Ba2 Ba4 ? ? 3_6655 60.7(7) 52.1(6) 64.9(8) ? Ba1 Ba2 Ba4 ? ? 3_6665 60.5(7) 55.2(6) 64.6(9) ? Ba1 Ba2 Ba1g ? ? 2_4555 109.2(10) 100.0(9) 117.2(12) ? Ba1 Ba2 Ba1g ? ? 2_4565 106.2(9) 101.6(8) 110.1(10) ? Ba1 Ba2 Ba1g ? ? 4_5555 111.1(11) 101.1(9) 119.0(12) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 89.1(7) 79.2(7) 98.7(8) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 81.1(7) 75.7(7) 87.6(8) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 146.6(11) 141.0(10) 151.8(11) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 81.3(7) 74.4(7) 88.9(8) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 146.8(11) 142.0(11) 154.5(12) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4555 56.3(9) 46.5(7) 74.3(9) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 105.0(9) 87.5(9) 116.2(9) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 66.9(9) 50.6(9) 87.5(8) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 146.4(11) 139.8(10) 154.0(11) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 82.6(7) 76.9(7) 89.1(8) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 146.4(11) 142.3(10) 153.5(12) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 82.7(7) 76.7(7) 88.0(8) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4555 95.1(9) 74.7(10) 114.5(9) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 49.2(8) 38.9(7) 67.0(9) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 81.6(9) 54.5(9) 109.0(10) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 88.3(9) 81.5(9) 93.0(10) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 62.5(9) 54.6(8) 71.6(9) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 120.9(10) 110.2(10) 127.3(11) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4555 104.3(9) 80.3(9) 130.3(10) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 160.7(11) 145.2(11) 170.9(10) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 66.3(9) 46.6(8) 88.8(10) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 120.9(10) 110.2(10) 127.2(10) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 62.8(9) 56.1(8) 67.6(9) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4555 155.7(11) 134.1(10) 164.5(12) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 93.0(9) 78.6(8) 116.9(10) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 80.2(10) 57.2(8) 101.2(10) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 88.6(9) 81.4(8) 98.6(10) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4555 54.4(9) 38.5(8) 78.2(10) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 103.3(10) 84.3(10) 118.4(10) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 122.1(10) 91.8(9) 144.9(10) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4555 94.6(10) 78.2(10) 106.5(11) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 47.8(8) 44.2(7) 58.0(9) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 138.9(11) 111.3(9) 164.4(12) ? Ba1g Ba2 Ba1g 2_4555 ? 2_4565 69.6(9) 45.4(9) 99.1(9) ? Ba1g Ba2 Ba1g 2_4555 ? 4_5555 121.3(11) 103.6(10) 137.3(12) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 129.2(11) 109.3(8) 156.7(11) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 85.0(9) 80.5(8) 88.6(9) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 61.6(8) 53.7(7) 68.7(8) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 118.0(10) 110.5(10) 124.5(10) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 81.7(10) 77.2(10) 86.7(13) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 143.2(13) 136.1(12) 148.5(13) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 59.7(7) 55.7(7) 63.9(7) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5555 55.0(10) 45.3(10) 65.2(10) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5565 101.5(11) 84.7(11) 110.0(10) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 106.5(11) 84.0(8) 134.8(13) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6565 161.0(12) 147.3(12) 169.8(12) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 117.7(10) 112.7(10) 123.3(11) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 62.1(8) 52.8(7) 72.5(9) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 142.8(13) 135.1(13) 151.2(15) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 81.5(10) 79.2(8) 84.2(9) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 59.6(7) 55.6(7) 63.1(7) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5555 91.9(11) 65.9(10) 105.3(11) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5565 48.9(10) 39.8(8) 63.3(11) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 155.2(13) 135.7(14) 167.8(12) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6565 93.6(10) 82.9(11) 116.7(11) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 88.4(9) 84.3(9) 91.5(10) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 85.1(10) 80.8(10) 90.2(10) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 152.8(13) 145.3(15) 156.8(13) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 58.6(7) 52.8(7) 63.5(7) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5555 104.7(11) 81.4(11) 128.0(10) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5565 159.2(12) 144.7(13) 168.5(13) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 56.4(11) 46.4(10) 71.6(12) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6565 105.5(11) 90.0(11) 120.1(13) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 152.7(13) 147.9(13) 160.1(13) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 85.1(10) 81.5(12) 88.2(12) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 58.5(7) 54.2(7) 60.9(7) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5555 151.8(13) 130.3(10) 165.7(12) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5565 93.2(10) 79.0(8) 114.3(13) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 95.4(12) 75.2(13) 108.2(10) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6565 49.9(10) 42.6(8) 68.0(11) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 88.8(10) 87.2(10) 90.3(10) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.6(11) 134.1(14) 137.2(13) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5555 53.1(11) 39.5(10) 73.7(11) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5565 101.2(12) 83.1(13) 112.2(10) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 59.6(11) 46.3(9) 76.8(13) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6565 107.8(12) 92.8(13) 120.8(11) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 135.1(11) 134.2(12) 136.0(15) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5555 92.1(12) 71.8(12) 106.0(11) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5565 46.2(10) 41.6(9) 56.9(11) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 98.5(13) 79.3(14) 112.4(11) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6565 52.2(10) 45.5(9) 66.3(11) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5555 108.8(14) 104.8(14) 114.0(14) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5565 106.6(13) 100.7(9) 111.1(15) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 108.7(14) 104.4(13) 114.1(16) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6565 105.8(13) 101.7(11) 111.8(14) ? Ba1g Ba3 Ba1g 2_5555 ? 2_5565 67.3(9) 42.6(7) 96.5(9) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6555 108.1(12) 76.5(8) 137.5(17) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6565 139.5(13) 120.8(10) 151.5(10) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6555 140.6(14) 125.7(15) 150.7(11) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6565 88.5(9) 65.9(6) 122.6(14) ? Ba1g Ba3 Ba1g 3_6555 ? 3_6565 70.0(9) 44.2(9) 102.6(10) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 85.2(9) 76.6(8) 94.1(10) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 61.6(8) 57.2(7) 72.1(9) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 118.3(10) 110.1(10) 129.0(11) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 81.5(10) 75.0(10) 88.0(10) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 143.0(13) 138.0(12) 146.8(13) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 59.9(7) 55.3(6) 65.0(8) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 66.3(11) 46.8(10) 87.7(11) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 124.9(12) 101.1(9) 153.8(14) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 118.1(10) 109.4(10) 129.0(11) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 62.1(8) 54.8(8) 72.3(9) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 142.7(13) 136.3(15) 150.4(15) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 81.4(10) 76.4(9) 87.4(8) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 59.7(7) 55.5(6) 65.6(8) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 78.4(11) 58.2(10) 101.3(11) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 140.1(13) 111.3(12) 158.2(12) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 88.5(9) 81.9(8) 96.2(10) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 84.9(10) 78.1(8) 89.0(8) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 152.7(13) 142.0(14) 157.3(13) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 58.8(7) 54.5(7) 64.8(8) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 121.6(12) 98.1(10) 152.3(13) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 69.4(12) 46.1(10) 95.5(12) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 152.4(13) 144.3(12) 157.4(13) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 85.0(10) 77.9(11) 91.9(11) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 58.6(7) 53.2(6) 64.8(8) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 137.9(13) 108.7(10) 160.0(13) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 81.0(12) 60.6(12) 100.6(11) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 88.8(10) 87.2(10) 90.3(10) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.6(11) 134.1(14) 137.2(13) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 65.3(11) 45.4(10) 90.6(12) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 72.6(12) 54.4(10) 96.6(14) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 135.1(11) 134.2(15) 136.0(11) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 78.0(12) 57.4(10) 96.5(12) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 84.0(13) 62.6(12) 102.8(13) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 110.7(14) 108.0(13) 114.4(15) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 110.8(15) 105.4(14) 115.8(16) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 125.0(15) 100.2(10) 141.6(18) ? Ba1 Ba1g Ba1 ? ? 3_5555 55.3(9) 43.1(6) 64.9(12) ? Ba1 Ba1g Ba1 ? ? 3_5565 48.7(8) 32.3(5) 60.1(10) ? Ba1 Ba1g Ba2 ? ? 2_5555 127.0(12) 103.8(8) 139.3(15) ? Ba1 Ba1g Ba2 ? ? 2_5565 113.4(10) 75.7(6) 142.0(16) ? Ba1 Ba1g Ba2 ? ? 4_5455 147.9(12) 99.7(7) 179.4(12) ? Ba1 Ba1g Ba3 ? ? 2_4555 56.5(9) 46.6(7) 65.5(11) ? Ba1 Ba1g Ba3 ? ? 2_4565 50.4(8) 35.7(6) 63.1(11) ? Ba1 Ba1g Ba3 ? ? 3_6555 125.5(15) 100.2(9) 139.3(19) ? Ba1 Ba1g Ba3 ? ? 3_6565 110.5(12) 75.7(6) 137.7(16) ? Ba1 Ba1g Ba4 ? ? 1_4455 84.0(13) 67.7(8) 95.9(16) ? Ba1 Ba1g Ba4 ? ? 4_6455 84.7(12) 68.9(8) 96.2(15) ? Ba1 Ba1g Ba1g ? ? 1_5545 98.8(14) 72.6(8) 126.1(17) ? Ba1 Ba1g Ba1g ? ? 1_5565 81.2(12) 49.8(6) 109.4(17) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 68.0(9) 58.1(7) 74.5(11) ? Ba1 Ba1g Ba2 3_5555 ? 2_5555 123.0(9) 84.2(6) 172.9(14) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 157.8(12) 126.3(9) 177.2(12) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 127.8(12) 101.4(8) 155.4(14) ? Ba1 Ba1g Ba3 3_5555 ? 2_4555 75.2(11) 54.6(6) 89.0(15) ? Ba1 Ba1g Ba3 3_5555 ? 2_4565 105.4(13) 89.8(10) 114.9(15) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 75.6(10) 57.9(6) 101.5(16) ? Ba1 Ba1g Ba3 3_5555 ? 3_6565 105.5(11) 95.8(10) 112.7(12) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 56.4(9) 47.0(7) 67.2(12) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 125.9(14) 97.1(10) 146.5(16) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 62.3(11) 42.8(6) 87.0(15) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 117.3(15) 94.0(9) 135.5(17) ? Ba1 Ba1g Ba2 3_5565 ? 2_5555 157.7(12) 126.3(9) 178.3(12) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 99.2(7) 69.2(4) 146.1(11) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 111.0(10) 78.2(6) 133.2(12) ? Ba1 Ba1g Ba3 3_5565 ? 2_4555 104.7(13) 91.1(10) 116.1(15) ? Ba1 Ba1g Ba3 3_5565 ? 2_4565 64.9(8) 50.3(5) 87.6(13) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 105.2(11) 91.4(9) 115.2(13) ? Ba1 Ba1g Ba3 3_5565 ? 3_6565 63.1(8) 45.0(5) 83.6(12) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 50.5(8) 35.0(5) 60.7(10) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 113.1(12) 82.4(7) 145.0(17) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 129.9(15) 106.0(10) 145.8(16) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 49.7(10) 36.5(5) 71.1(14) ? Ba2 Ba1g Ba2 2_5555 ? 2_5565 69.4(10) 57.2(7) 76.2(11) ? Ba2 Ba1g Ba2 2_5555 ? 4_5455 56.8(10) 45.1(6) 65.0(11) ? Ba2 Ba1g Ba3 2_5555 ? 2_4555 74.6(10) 58.4(7) 87.6(13) ? Ba2 Ba1g Ba3 2_5555 ? 2_4565 105.8(11) 89.4(9) 114.4(12) ? Ba2 Ba1g Ba3 2_5555 ? 3_6555 75.4(11) 52.5(6) 88.6(13) ? Ba2 Ba1g Ba3 2_5555 ? 3_6565 106.4(13) 90.9(10) 115.5(16) ? Ba2 Ba1g Ba4 2_5555 ? 1_4455 126.6(14) 94.7(9) 144.5(17) ? Ba2 Ba1g Ba4 2_5555 ? 4_6455 56.2(10) 45.9(8) 63.4(11) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5545 61.1(10) 41.5(6) 88.3(15) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5565 118.8(15) 90.0(9) 141.3(19) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 49.1(8) 32.1(5) 62.4(10) ? Ba2 Ba1g Ba3 2_5565 ? 2_4555 105.1(11) 84.6(8) 111.9(12) ? Ba2 Ba1g Ba3 2_5565 ? 2_4565 64.8(8) 43.6(5) 86.5(12) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 105.9(14) 94.0(11) 115.3(16) ? Ba2 Ba1g Ba3 2_5565 ? 3_6565 63.3(8) 48.3(5) 83.4(13) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 111.6(11) 83.2(6) 134.6(16) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 51.2(9) 33.9(5) 62.7(11) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 130.2(15) 107.1(10) 144.3(16) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 49.6(10) 32.7(5) 75.3(15) ? Ba2 Ba1g Ba3 4_5455 ? 2_4555 125.6(14) 102.7(9) 137.0(18) ? Ba2 Ba1g Ba3 4_5455 ? 2_4565 113.0(12) 74.4(7) 141.0(17) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 57.3(10) 43.8(7) 68.0(13) ? Ba2 Ba1g Ba3 4_5455 ? 3_6565 49.8(8) 36.1(6) 56.1(10) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 83.3(12) 71.9(8) 94.1(12) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 84.6(14) 64.1(8) 96.7(18) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 100.2(14) 68.1(7) 134(2) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 79.3(12) 49.9(6) 109.4(17) ? Ba3 Ba1g Ba3 2_4555 ? 2_4565 67.2(9) 53.8(6) 76.6(9) ? Ba3 Ba1g Ba3 2_4555 ? 3_6555 124.1(11) 82.4(8) 174.6(19) ? Ba3 Ba1g Ba3 2_4555 ? 3_6565 156.2(12) 122.1(8) 178.7(11) ? Ba3 Ba1g Ba4 2_4555 ? 1_4455 126.9(15) 99.0(10) 141.8(19) ? Ba3 Ba1g Ba4 2_4555 ? 4_6455 54.3(9) 43.7(8) 61.1(10) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5545 61.6(9) 44.6(7) 85.1(11) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5565 118.4(12) 87.3(7) 140.9(16) ? Ba3 Ba1g Ba3 2_4565 ? 3_6555 159.1(12) 127.6(9) 178.5(11) ? Ba3 Ba1g Ba3 2_4565 ? 3_6565 98.5(8) 68.2(5) 144.9(12) ? Ba3 Ba1g Ba4 2_4565 ? 1_4455 114.0(13) 83.4(7) 141.2(18) ? Ba3 Ba1g Ba4 2_4565 ? 4_6455 49.8(9) 34.2(6) 63.4(11) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5545 128.7(12) 111.3(10) 140.3(12) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5565 51.3(8) 33.5(5) 74.4(12) ? Ba3 Ba1g Ba3 3_6555 ? 3_6565 69.9(9) 59.6(9) 74.3(10) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 55.1(9) 42.9(7) 62.0(11) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 127.3(17) 96.6(10) 144.7(19) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 62.8(10) 37.8(5) 93.7(14) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 117.1(13) 94.2(10) 136.6(14) ? Ba3 Ba1g Ba4 3_6565 ? 1_4455 49.7(8) 37.3(6) 60.2(9) ? Ba3 Ba1g Ba4 3_6565 ? 4_6455 112.8(13) 80.1(7) 138.4(19) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5545 132.6(13) 103.7(9) 154.1(16) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5565 47.3(8) 34.7(6) 70.7(12) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 149.1(13) 109.7(9) 179.8(19) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 99.6(12) 64.9(7) 129.6(16) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 80.2(11) 57.2(7) 109.7(14) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 97.2(12) 68.7(9) 120.5(13) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 82.8(11) 52.5(6) 117.1(16) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 174.1(15) 169.4(15) 177.7(18) ? data_V _chemical_name_systematic 'BaIVb at high pressure of 19.0 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba _chemical_formula_weight 137.3 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.4996 _cell_length_b 11.5527 _cell_length_c 4.6035 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 611.5815 loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.75(5) 1 0 0 0 1 0 0 0 1 2 0.07(2) 0 1 0 1 0 0 0 0 -1 3 0.17(4) 1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.122000 1.358000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 657 _cell_measurement_theta_min 2.654 _cell_measurement_theta_max 19.487 _cell_measurement_temperature 293 _cell_measurement_pressure 19.0 _cell_special_details 'Pressure measurement is of 19.0 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 5.9664 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 5.981 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.21175 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 19.0 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 phi 142.00 218.00 0.5000 1.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 152 ; _diffrn_reflns_number 18450 _diffrn_reflns_theta_min 1.6628 _diffrn_reflns_theta_max 23.2802 _diffrn_reflns_theta_full 22.90 _diffrn_measured_fraction_theta_full 0.3870 _diffrn_reflns_av_R_equivalents 0.1372 _diffrn_reflns_av_unetI/netI 0.6367 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 11065 _reflns_number_gt 515 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1441 _refine_ls_wR_factor_gt 0.0963 _refine_ls_R_factor_all 0.1441 _refine_ls_wR_factor_ref 0.0963 _refine_ls_goodness_of_fit_ref 1.62 _refine_ls_goodness_of_fit_gt 1.62 _refine_ls_number_reflns 515 _refine_ls_number_parameters 69 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0478 _refine_ls_shift/su_mean 0.0098 _refine_diff_density_max 1.66 _refine_diff_density_min -1.51 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0053(8) 0.1016(4) 0.2515(16) Uiso 0.0188(16) 4 1 d ? ? ? Ba2 Ba 0.0053(8) 0.3984(4) 0.2515(16) Uiso 0.0188(16) 4 1 d ? ? ? Ba3 Ba 0.6481(3) 0.2458(14) 0.247(2) Uiso 0.0230(17) 4 1 d ? ? ? Ba4 Ba 0.1481(3) 0.7458(14) 0.247(2) Uiso 0.0230(17) 4 1 d ? ? ? Ba1g Ba 0.2443(14) 0.0001(7) 0.136(2) Uiso 0.0134(18) 4 1 d ? ? ? loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0050(15) -0.0041(5) Ba1y1 -0.0013(7) 0.005(2) Ba1z1 -0.007(3) -0.0020(7) Ba1x2 0.0069(16) -0.0011(8) Ba1y2 0.0024(9) 0.003(2) Ba1z2 -0.007(2) 0.0026(11) Ba1x3 0.007(2) 0.0031(14) Ba1y3 -0.0004(11) -0.0207(13) Ba1z3 -0.019(5) -0.0039(11) Ba2x1 -0.0050(15) -0.0041(5) Ba2y1 0.0013(7) -0.005(2) Ba2z1 -0.007(3) -0.0020(7) Ba2x2 0.0069(16) -0.0011(8) Ba2y2 -0.0024(9) -0.003(2) Ba2z2 -0.007(2) 0.0026(11) Ba2x3 0.007(2) 0.0031(14) Ba2y3 0.0004(11) 0.0207(13) Ba2z3 -0.019(5) -0.0039(11) Ba3x1 -0.0005(6) 0.005(2) Ba3y1 -0.0047(17) 0.0018(7) Ba3z1 0.002(4) 0.0006(9) Ba3x2 0.0006(9) 0.000(2) Ba3y2 -0.009(3) 0.0018(10) Ba3z2 0.014(5) -0.0004(12) Ba3x3 0.0015(10) 0.007(2) Ba3y3 0.017(2) -0.0001(12) Ba3z3 0.009(4) -0.0042(11) Ba4x1 -0.0005(6) 0.005(2) Ba4y1 -0.0047(17) 0.0018(7) Ba4z1 0.002(4) 0.0006(9) Ba4x2 0.0006(9) 0.000(2) Ba4y2 -0.009(3) 0.0018(10) Ba4z2 0.014(5) -0.0004(12) Ba4x3 0.0015(10) 0.007(2) Ba4y3 0.017(2) -0.0001(12) Ba4z3 0.009(4) -0.0042(11) Ba1gx1 0.0033 -0.0055 Ba1gy1 0.0051 0.0054 Ba1gz1 0.201(3) 0.139(3) Ba1gx2 0.0041 -0.0043 Ba1gy2 0.0085 -0.0052 Ba1gz2 0.125(2) -0.051(3) Ba1gx3 -0.0037 -0.0044 Ba1gy3 -0.0077 0.0051 Ba1gz3 0.035(3) -0.089(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.30(6) 3.03(6) 3.63(6) ? Ba1 Ba1 ? 3_5565 3.29(6) 3.17(7) 3.42(7) ? Ba1 Ba2 ? ? 3.43(7) 2.92(8) 4.05(8) ? Ba1 Ba3 ? 2_4555 3.33(6) 2.99(7) 3.62(7) ? Ba1 Ba3 ? 2_4565 3.35(6) 3.08(8) 3.60(8) ? Ba1 Ba4 ? 3_6655 3.40(6) 3.14(8) 3.65(8) ? Ba1 Ba4 ? 3_6665 3.41(6) 3.16(8) 3.64(8) ? Ba1 Ba1g ? ? 3.17(5) 2.78(6) 3.84(6) ? Ba1 Ba1g ? 3_5555 3.67(5) 2.83(6) 4.94(6) ? Ba1 Ba1g ? 3_5565 4.26(5) 3.20(6) 5.41(6) ? Ba2 Ba2 ? 3_5655 3.31(6) 3.17(6) 3.47(6) ? Ba2 Ba2 ? 3_5665 3.29(6) 3.03(6) 3.54(6) ? Ba2 Ba3 ? 2_4555 3.29(6) 3.08(7) 3.47(7) ? Ba2 Ba3 ? 2_4565 3.30(6) 3.09(7) 3.56(7) ? Ba2 Ba4 ? 3_6655 3.35(6) 3.11(7) 3.62(7) ? Ba2 Ba4 ? 3_6665 3.36(6) 3.07(7) 3.70(7) ? Ba2 Ba1g ? 2_4555 3.79(5) 3.16(6) 4.86(6) ? Ba2 Ba1g ? 2_4565 4.36(5) 3.11(6) 5.64(6) ? Ba2 Ba1g ? 4_5555 3.30(5) 2.86(6) 3.94(6) ? Ba3 Ba4 ? 3_7655 3.28(7) 3.19(7) 3.35(7) ? Ba3 Ba4 ? 3_7665 3.32(7) 3.20(7) 3.43(7) ? Ba3 Ba4 ? 4_6455 3.41(8) 3.17(9) 3.64(9) ? Ba3 Ba1g ? 2_5555 3.70(6) 2.97(8) 4.88(8) ? Ba3 Ba1g ? 2_5565 4.31(6) 3.42(7) 5.58(7) ? Ba3 Ba1g ? 3_6555 3.66(6) 2.77(8) 4.76(8) ? Ba3 Ba1g ? 3_6565 4.28(6) 3.31(7) 5.32(7) ? Ba4 Ba1g ? 1_6655 3.31(6) 2.81(8) 3.89(8) ? Ba4 Ba1g ? 4_6555 3.28(6) 2.90(8) 3.90(8) ? Ba1g Ba1g ? 1_5545 4.62(6) 2.89(6) 7.41(6) ? Ba1g Ba1g ? 1_5565 4.60(6) 2.88(6) 7.41(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 88.7(16) 83.1(15) 92.5(14) ? Ba1 Ba1 Ba2 3_5555 ? ? 135.2(13) 132.4(13) 137.2(12) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 84.8(12) 79.9(12) 89.3(10) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 151(2) 142(2) 160(2) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 82.6(12) 77.1(14) 87.6(11) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 145(2) 139(2) 152(2) ? Ba1 Ba1 Ba1g 3_5555 ? ? 69.6(13) 45.7(10) 93.0(14) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 54.0(11) 43.1(8) 76.1(14) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 103.0(14) 83.7(15) 116.9(12) ? Ba1 Ba1 Ba2 3_5565 ? ? 135.7(13) 131.8(15) 140.4(14) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 151(2) 139.6(19) 160(2) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 84.8(12) 77.5(13) 93.5(11) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 145(2) 138(2) 156(2) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 82.9(12) 72.4(13) 92.2(12) ? Ba1 Ba1 Ba1g 3_5565 ? ? 82.8(14) 57.0(12) 100.0(14) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 93.4(14) 78.7(16) 104.7(13) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 47.1(10) 40.2(10) 62.9(12) ? Ba2 Ba1 Ba3 ? ? 2_4555 58.1(12) 52.0(11) 63.1(13) ? Ba2 Ba1 Ba3 ? ? 2_4565 58.3(12) 50.6(11) 66.0(13) ? Ba2 Ba1 Ba4 ? ? 3_6655 58.8(12) 51.4(11) 65.1(14) ? Ba2 Ba1 Ba4 ? ? 3_6665 59.0(12) 50.0(11) 67.7(13) ? Ba2 Ba1 Ba1g ? ? ? 111.6(16) 107.9(14) 116(2) ? Ba2 Ba1 Ba1g ? ? 3_5555 108.8(14) 105.1(14) 112.2(15) ? Ba2 Ba1 Ba1g ? ? 3_5565 106.7(13) 98.3(11) 118.1(16) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 87.4(16) 78.5(13) 95.5(18) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 61.1(16) 51.7(16) 68.1(17) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 117.0(18) 101.9(16) 129.0(18) ? Ba3 Ba1 Ba1g 2_4555 ? ? 69.5(14) 52.5(13) 88.8(13) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 104.3(13) 86.3(11) 125.4(17) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 159.3(17) 152.0(15) 166.6(17) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 116.9(18) 101.9(18) 129.0(17) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 60.6(16) 52.9(16) 68.1(17) ? Ba3 Ba1 Ba1g 2_4565 ? ? 82.7(15) 59.2(12) 101.5(15) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 153.5(17) 132.1(16) 170.8(17) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 92.5(12) 76.6(10) 120.8(13) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 85.3(16) 78.5(13) 90.2(17) ? Ba4 Ba1 Ba1g 3_6655 ? ? 123.7(15) 100.0(12) 144.6(16) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 55.6(12) 44.4(10) 73.1(14) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 102.9(14) 90.4(15) 110.4(15) ? Ba4 Ba1 Ba1g 3_6665 ? ? 140.7(16) 111.0(13) 168.2(16) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 93.8(15) 76.1(14) 108.2(16) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 49.4(11) 38.9(11) 66.0(13) ? Ba1g Ba1 Ba1g ? ? 3_5555 122.3(14) 100.2(10) 141.9(17) ? Ba1g Ba1 Ba1g ? ? 3_5565 128.3(14) 114.8(12) 141.7(15) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 68.9(10) 47.7(11) 99.6(12) ? Ba1 Ba2 Ba2 ? ? 3_5655 135.4(14) 130.1(15) 138.5(15) ? Ba1 Ba2 Ba2 ? ? 3_5665 135.5(14) 133.1(13) 138.2(14) ? Ba1 Ba2 Ba3 ? ? 2_4555 59.6(12) 51.7(12) 69.0(14) ? Ba1 Ba2 Ba3 ? ? 2_4565 59.7(12) 52.6(11) 66.5(14) ? Ba1 Ba2 Ba4 ? ? 3_6655 60.2(12) 53.5(11) 67.4(14) ? Ba1 Ba2 Ba4 ? ? 3_6665 60.2(12) 54.6(11) 65.3(14) ? Ba1 Ba2 Ba1g ? ? 2_4555 108.2(14) 101.2(11) 116.4(15) ? Ba1 Ba2 Ba1g ? ? 2_4565 106.0(13) 99.9(10) 115.4(16) ? Ba1 Ba2 Ba1g ? ? 4_5555 111.1(15) 99.2(12) 118.8(16) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 88.7(16) 85.2(16) 94.5(19) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 83.7(12) 74.9(12) 93.8(15) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 151(2) 141(2) 159(2) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 81.4(12) 74.2(11) 89.1(11) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 145(2) 140(2) 151(2) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4555 55.3(11) 41.6(9) 75.5(13) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 102.8(14) 86.2(15) 114.5(12) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 70.4(13) 51.7(10) 93.5(15) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 150(2) 138(2) 157(2) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 83.6(12) 78.2(12) 90.6(11) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 144(2) 136.3(19) 154(2) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 81.6(12) 76.6(11) 87.6(11) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4555 93.4(14) 76.1(16) 108.4(14) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 48.3(10) 39.9(9) 65.0(13) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 83.0(14) 56.9(12) 105.5(17) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 88.8(16) 84.0(14) 96.0(18) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 61.8(16) 55.2(16) 68.3(17) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 119.7(19) 108.5(15) 134(2) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4555 104.3(13) 83.1(12) 125.7(16) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 159.0(17) 149.6(17) 172.8(17) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 68.0(14) 44.8(11) 92.2(16) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 119.6(19) 108.5(15) 133(2) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 61.7(16) 55.3(16) 69.5(17) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4555 152.8(17) 131.4(15) 170.0(15) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 92.7(12) 77.7(11) 117.4(15) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 81.0(15) 58.7(13) 96.5(15) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 87.0(16) 79.7(14) 97.8(19) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4555 54.3(12) 39.6(10) 72.6(14) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 101.2(14) 89.1(15) 110.3(16) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 123.4(15) 94.7(13) 148.7(17) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4555 92.4(15) 75.3(14) 108.5(16) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 47.9(11) 42.4(10) 60.9(14) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 139.5(16) 109.6(13) 163.9(16) ? Ba1g Ba2 Ba1g 2_4555 ? 2_4565 67.1(10) 44.2(10) 95.6(11) ? Ba1g Ba2 Ba1g 2_4555 ? 4_5555 124.1(13) 98.7(9) 146.4(17) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 129.4(13) 116.0(12) 154.3(14) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 87.4(17) 79.7(16) 94.9(19) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 62.3(15) 51.2(15) 70.9(14) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 120.2(19) 112.4(18) 128(2) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 81.8(15) 78.2(16) 86.2(14) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 145(2) 132.9(19) 156(2) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 60.4(13) 55.2(12) 64.9(13) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5555 53.6(12) 44.1(10) 74.4(16) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5565 102.1(16) 84.6(15) 117.7(15) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 106.3(14) 87.9(9) 138.2(17) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6565 162.0(19) 152.9(19) 176(2) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 119.9(19) 111.7(17) 128(2) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 61.9(15) 52.6(15) 73.1(15) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 145(2) 130.9(19) 161(2) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 81.0(15) 74.5(15) 86.8(17) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 60.5(13) 54.1(12) 66.1(14) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5555 92.5(16) 69.1(14) 107.1(17) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5565 46.5(11) 40.4(10) 58.7(12) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 154.6(18) 134.9(17) 168.9(13) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6565 92.9(12) 80.2(10) 114.1(14) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 88.9(17) 82.9(15) 94.2(18) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 83.3(15) 77.0(15) 90.1(14) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 150(2) 134(2) 166(3) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 59.9(13) 54.4(10) 63.8(13) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5555 104.1(14) 81.5(14) 131.1(17) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5565 159.0(19) 142.0(18) 173(2) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 56.8(12) 41.1(9) 82.3(17) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6565 104.8(17) 82.6(15) 127(2) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 149(2) 137(2) 163(2) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 82.5(15) 77.1(14) 87.9(18) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 60.0(13) 53.2(12) 64.3(13) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5555 152.7(19) 125.0(17) 173(2) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5565 91.4(12) 76.0(9) 111.0(15) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 95.4(17) 80.9(17) 110(2) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6565 49.2(11) 40.9(9) 62.5(13) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 88.6(19) 84.6(17) 91(2) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.6(16) 133.6(15) 138.7(15) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5555 55.6(14) 39.3(11) 74.0(16) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5565 103.8(17) 81.5(19) 121.1(17) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 56.6(14) 44.3(12) 77.2(16) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6565 104.8(17) 91.0(18) 117.9(14) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 134.9(16) 132.3(15) 136.3(15) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5555 94.9(17) 71.9(18) 105.7(16) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5565 48.5(12) 41.2(12) 55.8(13) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 95.5(17) 78.1(18) 112.4(15) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6565 49.5(12) 40.4(11) 64.0(13) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5555 107.6(17) 103.2(15) 113.5(19) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5565 105.3(15) 99.4(12) 112.0(18) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 110.4(18) 104.2(14) 121(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6565 107.1(15) 102.2(12) 112.2(15) ? Ba1g Ba3 Ba1g 2_5555 ? 2_5565 69.0(12) 42.1(10) 96.2(11) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6555 107.6(13) 76.4(8) 139(2) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6565 139.9(15) 121.4(13) 151.7(17) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6555 140.2(15) 122.6(15) 150.7(8) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6565 88.0(9) 66.1(6) 117.3(14) ? Ba1g Ba3 Ba1g 3_6555 ? 3_6565 68.8(12) 44.7(11) 104.1(14) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 85.3(16) 80.1(14) 90.5(17) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 60.9(15) 51.5(14) 69.8(14) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 116.6(19) 111.6(19) 122.8(16) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 83.4(15) 76.9(18) 88.2(15) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 146(2) 132.6(19) 159(2) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 58.6(12) 54.1(13) 63.9(13) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 67.0(14) 44.8(10) 91.4(15) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 124.7(16) 103.3(12) 155.7(19) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 116.3(19) 110.1(19) 122.9(18) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 60.7(15) 52.2(14) 71.8(15) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 146(2) 132(3) 163(2) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 82.6(15) 76.4(14) 88.3(14) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 58.7(12) 55.0(12) 62.3(12) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 79.0(15) 55.8(12) 98.6(19) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 139.7(18) 110.7(14) 168.5(18) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 87.1(16) 79.0(14) 95.5(18) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 85.0(15) 81.2(15) 90.2(14) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 151(2) 136.4(19) 163(2) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 58.2(12) 53.9(12) 62.1(13) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 122.0(16) 95.5(13) 144(2) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 70.6(14) 50.8(10) 99.2(17) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 151(2) 139(2) 160(2) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 84.2(15) 81.3(14) 87.2(15) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 58.2(12) 55.9(12) 61.3(13) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 137.7(18) 106.1(14) 156.6(18) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 81.8(16) 59.5(13) 102.5(14) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 88.6(18) 84.6(17) 91(2) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.6(16) 133.6(15) 138.7(15) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 68.2(15) 46.0(12) 89.4(16) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 69.6(15) 49.6(13) 99(2) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 134.9(16) 132.3(15) 136.3(17) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 80.6(17) 57.8(14) 94.0(17) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 81.3(17) 63.2(13) 101.8(18) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 109.5(19) 107(2) 113(2) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 112.2(19) 108.7(18) 117(2) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 125.2(16) 100.4(11) 140(2) ? Ba1 Ba1g Ba1 ? ? 3_5555 56.4(11) 43.9(10) 68.6(12) ? Ba1 Ba1g Ba1 ? ? 3_5565 50.1(11) 36.7(9) 60.6(12) ? Ba1 Ba1g Ba2 ? ? 2_5555 127.6(13) 100.9(11) 144.2(15) ? Ba1 Ba1g Ba2 ? ? 2_5565 113.6(12) 81.7(8) 139.3(14) ? Ba1 Ba1g Ba2 ? ? 4_5455 148.5(15) 108.5(11) 177.9(16) ? Ba1 Ba1g Ba3 ? ? 2_4555 56.9(13) 47.1(12) 63.5(14) ? Ba1 Ba1g Ba3 ? ? 2_4565 50.8(13) 35.9(10) 62.9(13) ? Ba1 Ba1g Ba3 ? ? 3_6555 128.4(15) 98.8(13) 143.7(16) ? Ba1 Ba1g Ba3 ? ? 3_6565 112.6(14) 81.5(11) 137.7(16) ? Ba1 Ba1g Ba4 ? ? 1_4455 86.6(16) 76.6(12) 98.3(16) ? Ba1 Ba1g Ba4 ? ? 4_6455 84.7(16) 68.7(13) 90.6(17) ? Ba1 Ba1g Ba1g ? ? 1_5545 99.2(10) 69.4(8) 123.5(8) ? Ba1 Ba1g Ba1g ? ? 1_5565 80.7(10) 53.2(7) 107.5(9) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 68.8(8) 59.5(9) 77.4(8) ? Ba1 Ba1g Ba2 3_5555 ? 2_5555 124.4(13) 84.6(9) 173.1(15) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 159.3(12) 130.2(12) 179.1(12) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 127.6(13) 99.3(11) 147.4(14) ? Ba1 Ba1g Ba3 3_5555 ? 2_4555 76.1(14) 60.1(9) 91.2(17) ? Ba1 Ba1g Ba3 3_5555 ? 2_4565 106.9(13) 92.3(13) 118.2(13) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 77.0(15) 55.0(11) 102.3(18) ? Ba1 Ba1g Ba3 3_5555 ? 3_6565 106.6(12) 98.1(13) 114.6(11) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 57.3(13) 44.0(10) 63.4(13) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 127.0(15) 99.2(13) 142.9(16) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 62.2(8) 41.0(6) 87.0(11) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 117.7(9) 94.2(10) 134.3(9) ? Ba1 Ba1g Ba2 3_5565 ? 2_5555 157.4(12) 126.9(11) 176.9(12) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 99.6(11) 70.7(7) 144.7(16) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 112.3(12) 83.7(9) 134.5(14) ? Ba1 Ba1g Ba3 3_5565 ? 2_4555 106.7(13) 88.6(11) 114.9(14) ? Ba1 Ba1g Ba3 3_5565 ? 2_4565 65.1(11) 46.4(8) 90.3(16) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 106.2(11) 96.0(12) 112.9(12) ? Ba1 Ba1g Ba3 3_5565 ? 3_6565 64.1(13) 49.0(10) 79.5(16) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 51.5(12) 41.8(9) 61.8(13) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 113.7(14) 80.4(10) 143.5(17) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 131.0(8) 105.4(9) 146.5(8) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 49.0(7) 34.7(5) 68.5(9) ? Ba2 Ba1g Ba2 2_5555 ? 2_5565 66.9(7) 56.1(7) 73.3(7) ? Ba2 Ba1g Ba2 2_5555 ? 4_5455 54.4(11) 44.6(11) 60.3(11) ? Ba2 Ba1g Ba3 2_5555 ? 2_4555 75.0(14) 55.7(11) 94.7(17) ? Ba2 Ba1g Ba3 2_5555 ? 2_4565 104.9(12) 89.9(12) 114.4(12) ? Ba2 Ba1g Ba3 2_5555 ? 3_6555 73.6(13) 54.9(9) 84.8(15) ? Ba2 Ba1g Ba3 2_5555 ? 3_6565 103.8(13) 88.6(12) 112.9(13) ? Ba2 Ba1g Ba4 2_5555 ? 1_4455 124.8(15) 99.1(12) 142.8(17) ? Ba2 Ba1g Ba4 2_5555 ? 4_6455 55.2(13) 41.2(10) 65.2(14) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5545 62.3(8) 43.4(6) 86.5(9) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5565 117.6(9) 92.1(8) 142.8(8) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 48.7(11) 32.2(9) 65.0(11) ? Ba2 Ba1g Ba3 2_5565 ? 2_4555 104.9(11) 88.2(11) 114.5(11) ? Ba2 Ba1g Ba3 2_5565 ? 2_4565 64.1(12) 47.7(9) 81.0(16) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 103.6(13) 84.5(12) 115.2(13) ? Ba2 Ba1g Ba3 2_5565 ? 3_6565 63.1(11) 43.9(8) 89.0(15) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 111.7(14) 82.8(10) 141.1(15) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 50.3(12) 35.1(8) 61.9(14) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 129.2(8) 109.7(10) 142.9(6) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 50.7(7) 36.0(5) 76.6(10) ? Ba2 Ba1g Ba3 4_5455 ? 2_4555 124.7(15) 99.3(13) 144.4(16) ? Ba2 Ba1g Ba3 4_5455 ? 2_4565 111.4(14) 78.7(11) 139.2(15) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 55.2(13) 45.3(12) 66.5(14) ? Ba2 Ba1g Ba3 4_5455 ? 3_6565 49.7(13) 36.8(10) 64.2(13) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 83.0(16) 71.3(13) 92.2(18) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 83.2(15) 64.1(13) 96.0(17) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 98.9(9) 68.0(8) 126.8(8) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 80.9(9) 55.5(7) 115.0(10) ? Ba3 Ba1g Ba3 2_4555 ? 2_4565 68.8(9) 53.8(8) 76.6(8) ? Ba3 Ba1g Ba3 2_4555 ? 3_6555 123.3(14) 84.5(11) 173.6(18) ? Ba3 Ba1g Ba3 2_4555 ? 3_6565 157.3(13) 120.6(11) 178.6(15) ? Ba3 Ba1g Ba4 2_4555 ? 1_4455 129.2(15) 102.6(13) 144.3(17) ? Ba3 Ba1g Ba4 2_4555 ? 4_6455 54.8(13) 41.3(13) 63.4(13) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5545 61.5(9) 44.9(8) 86.8(9) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5565 118.4(9) 87.2(9) 137.3(9) ? Ba3 Ba1g Ba3 2_4565 ? 3_6555 157.7(13) 123.9(11) 178.1(14) ? Ba3 Ba1g Ba3 2_4565 ? 3_6565 97.9(11) 66.4(8) 140.6(15) ? Ba3 Ba1g Ba4 2_4565 ? 1_4455 115.1(14) 85.2(9) 144.7(17) ? Ba3 Ba1g Ba4 2_4565 ? 4_6455 50.2(13) 35.5(12) 61.3(12) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5545 130.2(8) 111.1(9) 142.5(6) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5565 49.7(8) 32.3(5) 71.4(9) ? Ba3 Ba1g Ba3 3_6555 ? 3_6565 68.7(9) 57.9(10) 74.0(10) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 55.1(13) 43.9(12) 66.1(14) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 124.8(16) 95.5(12) 142.4(17) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 62.8(9) 39.2(7) 93.6(11) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 117.1(9) 91.9(10) 138.5(8) ? Ba3 Ba1g Ba4 3_6565 ? 1_4455 49.9(13) 39.1(11) 58.6(12) ? Ba3 Ba1g Ba4 3_6565 ? 4_6455 111.8(14) 76.3(11) 143.2(18) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5545 131.4(8) 108.2(9) 152.2(8) ? Ba3 Ba1g Ba1g 3_6565 ? 1_5565 48.4(8) 33.6(8) 69.3(9) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 148.8(16) 110.8(12) 176.9(17) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 99.3(10) 66.6(8) 127.2(9) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 80.7(10) 58.4(8) 107.8(9) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 97.6(10) 67.6(10) 122.4(8) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 82.3(10) 52.7(7) 118.4(10) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 176.0(4) 173.2(4) 179.4(5) ? data_VI _chemical_name_systematic 'BaIVb at high pressure of 19.6 GPa' _chemical_name_common Barium _chemical_formula_moiety Ba _chemical_formula_sum Ba1 _chemical_formula_weight 137.3 _space_group_crystal_system monoclinic _space_group_ssg_name P21/b(0\b\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1+1/2,-x2+1/2,-x3,-x4 3 -x1,-x2,-x3,-x4 4 -x1+1/2,x2+1/2,x3,x4 _cell_length_a 11.439(3) _cell_length_b 11.530(7) _cell_length_c 4.5937(14) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 605.9(4) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.69(3) 1 0 0 0 1 0 0 0 1 2 0.021(8) 0 1 0 1 0 0 0 0 -1 3 0.28(3) 1 0 0 0 -1 0 0 0 1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.107000 1.361000 _cell_formula_units_Z 16 _cell_measurement_reflns_used 241 _cell_measurement_theta_min 5.585 _cell_measurement_theta_max 18.988 _cell_measurement_temperature 293 _cell_measurement_pressure 19.6 _cell_special_details 'Pressure measurement is of 19.0 GPa' _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.0226 _exptl_crystal_F_000 1120 _exptl_absorpt_coefficient_mu 6.037 _exptl_crystal_description isometric _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.01 _exptl_crystal_size_rad 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.52126 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 293 _diffrn_ambient_pressure 19.6 _diffrn_source synchrotron _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.4151 _diffrn_radiation_monochromator synchrotron _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'MAR-CrysAlisPro-abstract goniometer: imported MAR images' _diffrn_detector 'CCD plate' _diffrn_measurement_method '\p scans' _diffrn_reflns_number 15944 _diffrn_reflns_theta_min 2.9824 _diffrn_reflns_theta_max 21.361 _diffrn_reflns_theta_full 15.0367 _diffrn_measured_fraction_theta_max 0.5125 _diffrn_measured_fraction_theta_full 0.6757 _diffrn_reflns_av_R_equivalents 0.0822 _diffrn_reflns_av_unetI/netI 0.1503 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 phi 142.00 218.00 0.5000 1.0000 omega____ theta____ kappa____ phi______ frames 0.0000 0.0000 0.0000 - 152 ; _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _diffrn_radiation_probe x-ray _reflns_number_total 9728 _reflns_number_gt 643 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0966 _refine_ls_wR_factor_gt 0.0673 _refine_ls_R_factor_all 0.0966 _refine_ls_wR_factor_ref 0.0673 _refine_ls_goodness_of_fit_ref 1.26 _refine_ls_goodness_of_fit_gt 1.26 _refine_ls_number_reflns 643 _refine_ls_number_parameters 73 _refine_ls_weighting_scheme sigma _refine_ls_shift/su_max 0.0482 _refine_ls_shift/su_mean 0.0101 _refine_diff_density_max 2.27 _refine_diff_density_min -2.14 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -1.3196 0.8857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_structure_solution 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_structure_refinement 'Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352' _computing_molecular_graphics 'Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.0008(8) 0.10107(18) 0.2505(16) Uani 0.0217(12) 4 1 d ? ? ? Ba2 Ba 0.0008(8) 0.39893(18) 0.2505(16) Uani 0.0217(12) 4 1 d ? ? ? Ba3 Ba 0.6489(2) 0.2544(16) 0.2507(2) Uani 0.0278(18) 4 1 d ? ? ? Ba4 Ba 0.1489(2) 0.7544(16) 0.2507(2) Uani 0.0278(18) 4 1 d ? ? ? Ba1g Ba 0.2539(13) 0.0049(10) 0.144(2) Uiso 0.0120(17) 4 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ba1 Ba 0.021(3) 0.0336(17) 0.010596 0.003434 0.000949 -0.00002 Ba2 Ba 0.021(3) 0.0336(17) 0.010596 -0.003434 0.000949 0.00002 Ba3 Ba 0.029(3) 0.031(4) 0.0230(11) 0.012(5) 0.021(3) 0.0027(18) Ba4 Ba 0.029(3) 0.031(4) 0.0230(11) 0.012(5) 0.021(3) 0.0027(18) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Ba1x1 Ba1 x 1 Ba1y1 Ba1 y 1 Ba1z1 Ba1 z 1 Ba1x2 Ba1 x 2 Ba1y2 Ba1 y 2 Ba1z2 Ba1 z 2 Ba1x3 Ba1 x 3 Ba1y3 Ba1 y 3 Ba1z3 Ba1 z 3 Ba2x1 Ba2 x 1 Ba2y1 Ba2 y 1 Ba2z1 Ba2 z 1 Ba2x2 Ba2 x 2 Ba2y2 Ba2 y 2 Ba2z2 Ba2 z 2 Ba2x3 Ba2 x 3 Ba2y3 Ba2 y 3 Ba2z3 Ba2 z 3 Ba3x1 Ba3 x 1 Ba3y1 Ba3 y 1 Ba3z1 Ba3 z 1 Ba3x2 Ba3 x 2 Ba3y2 Ba3 y 2 Ba3z2 Ba3 z 2 Ba3x3 Ba3 x 3 Ba3y3 Ba3 y 3 Ba3z3 Ba3 z 3 Ba4x1 Ba4 x 1 Ba4y1 Ba4 y 1 Ba4z1 Ba4 z 1 Ba4x2 Ba4 x 2 Ba4y2 Ba4 y 2 Ba4z2 Ba4 z 2 Ba4x3 Ba4 x 3 Ba4y3 Ba4 y 3 Ba4z3 Ba4 z 3 Ba1gx1 Ba1g x 1 Ba1gy1 Ba1g y 1 Ba1gz1 Ba1g z 1 Ba1gx2 Ba1g x 2 Ba1gy2 Ba1g y 2 Ba1gz2 Ba1g z 2 Ba1gx3 Ba1g x 3 Ba1gy3 Ba1g y 3 Ba1gz3 Ba1g z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ba1x1 -0.0021(15) -0.0043(4) Ba1y1 -0.0003(5) -0.0003(15) Ba1z1 0.0033(17) 0.0004(6) Ba1x2 -0.0016(14) -0.0005(6) Ba1y2 0.0008(7) -0.0031(19) Ba1z2 -0.0297(14) 0.0026(9) Ba1x3 0.0110(16) 0.0012(17) Ba1y3 0.0005(9) 0.000(3) Ba1z3 -0.010(2) -0.0005(8) Ba2x1 -0.0021(15) -0.0043(4) Ba2y1 0.0003(5) 0.0003(15) Ba2z1 0.0033(17) 0.0004(6) Ba2x2 -0.0016(14) -0.0005(6) Ba2y2 -0.0008(7) 0.0031(19) Ba2z2 -0.0297(14) 0.0026(9) Ba2x3 0.0110(16) 0.0012(17) Ba2y3 -0.0005(9) 0.000(3) Ba2z3 -0.010(2) -0.0005(8) Ba3x1 -0.0011(6) 0.0016(14) Ba3y1 0.004(2) 0.0003(5) Ba3z1 -0.004(3) 0.0004(8) Ba3x2 -0.0003(8) 0.0071(19) Ba3y2 -0.005(2) 0.0005(10) Ba3z2 0.002(4) 0.0015(12) Ba3x3 -0.0016(13) -0.0023(19) Ba3y3 0.000(2) -0.0005(7) Ba3z3 -0.006(5) -0.0033(9) Ba4x1 -0.0011(6) 0.0016(14) Ba4y1 0.004(2) 0.0003(5) Ba4z1 -0.004(3) 0.0004(8) Ba4x2 -0.0003(8) 0.0071(19) Ba4y2 -0.005(2) 0.0005(10) Ba4z2 0.002(4) 0.0015(12) Ba4x3 -0.0016(13) -0.0023(19) Ba4y3 0.000(2) -0.0005(7) Ba4z3 -0.006(5) -0.0033(9) Ba1gx1 0.0015(19) -0.007(2) Ba1gy1 0.0163(16) 0.003(2) Ba1gz1 0.193(2) 0.129(2) Ba1gx2 -0.0010(14) -0.001(3) Ba1gy2 0.0044(17) -0.012(2) Ba1gz2 0.109(2) -0.049(2) Ba1gx3 -0.006(2) -0.0123(18) Ba1gy3 -0.009(2) 0.0025(15) Ba1gz3 0.041(3) -0.093(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Ba1 Ba1 ? 3_5555 3.28(5) 3.17(6) 3.43(6) ? Ba1 Ba1 ? 3_5565 3.28(5) 3.03(6) 3.47(6) ? Ba1 Ba2 ? ? 3.43(7) 3.36(8) 3.53(8) ? Ba1 Ba3 ? 2_4555 3.31(6) 3.12(7) 3.62(7) ? Ba1 Ba3 ? 2_4565 3.30(6) 3.22(7) 3.38(7) ? Ba1 Ba4 ? 3_6655 3.32(6) 3.18(7) 3.46(7) ? Ba1 Ba4 ? 3_6665 3.31(6) 3.16(7) 3.46(7) ? Ba1 Ba1g ? ? 3.26(8) 2.94(10) 3.83(10) ? Ba1 Ba1g ? 3_5555 3.73(8) 2.96(9) 4.81(9) ? Ba1 Ba1g ? 3_5565 4.29(7) 3.16(8) 5.37(8) ? Ba2 Ba2 ? 3_5655 3.28(5) 3.14(6) 3.47(6) ? Ba2 Ba2 ? 3_5665 3.28(5) 3.07(6) 3.42(6) ? Ba2 Ba3 ? 2_4555 3.36(6) 3.19(7) 3.59(7) ? Ba2 Ba3 ? 2_4565 3.36(6) 3.22(7) 3.49(7) ? Ba2 Ba4 ? 3_6655 3.37(6) 3.28(7) 3.48(7) ? Ba2 Ba4 ? 3_6665 3.37(6) 3.16(7) 3.51(7) ? Ba2 Ba1g ? 2_4555 3.63(7) 3.14(9) 4.48(9) ? Ba2 Ba1g ? 2_4565 4.18(7) 2.90(8) 5.44(8) ? Ba2 Ba1g ? 4_5555 3.23(8) 2.86(10) 3.80(10) ? Ba3 Ba4 ? 3_7655 3.27(6) 3.18(6) 3.39(6) ? Ba3 Ba4 ? 3_7665 3.26(6) 3.09(6) 3.39(6) ? Ba3 Ba4 ? 4_6455 3.40(6) 3.23(7) 3.61(7) ? Ba3 Ba1g ? 2_5555 3.63(8) 2.96(10) 4.62(10) ? Ba3 Ba1g ? 2_5565 4.16(7) 2.97(9) 5.43(9) ? Ba3 Ba1g ? 3_6555 3.75(8) 2.95(9) 4.81(9) ? Ba4 Ba1g ? 1_6655 3.30(8) 3.05(10) 3.68(10) ? Ba4 Ba1g ? 4_6555 3.24(8) 2.72(11) 3.95(11) ? Ba1g Ba1g ? 1_5545 4.61(5) 2.96(5) 7.16(5) ? Ba1g Ba1g ? 1_5565 4.60(5) 2.96(5) 7.16(5) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Ba1 Ba1 Ba1 3_5555 ? 3_5565 88.9(15) 87.3(15) 90.7(17) ? Ba1 Ba1 Ba2 3_5555 ? ? 135.2(10) 132.9(10) 137.0(10) ? Ba1 Ba1 Ba3 3_5555 ? 2_4555 82.7(10) 78.2(9) 88.0(10) ? Ba1 Ba1 Ba3 3_5555 ? 2_4565 148.2(18) 139.4(17) 154.2(18) ? Ba1 Ba1 Ba4 3_5555 ? 3_6655 82.3(10) 80.0(9) 84.4(9) ? Ba1 Ba1 Ba4 3_5555 ? 3_6665 147.2(18) 138.9(17) 154.6(19) ? Ba1 Ba1 Ba1g 3_5555 ? ? 70.1(15) 47.7(13) 93.8(17) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5555 54.9(14) 44.7(12) 73.2(15) ? Ba1 Ba1 Ba1g 3_5555 ? 3_5565 103.3(15) 87.1(16) 120.7(13) ? Ba1 Ba1 Ba2 3_5565 ? ? 135.4(10) 133.3(10) 137.4(11) ? Ba1 Ba1 Ba3 3_5565 ? 2_4555 148.2(18) 140.5(16) 158.0(17) ? Ba1 Ba1 Ba3 3_5565 ? 2_4565 82.8(10) 79.2(10) 88.2(9) ? Ba1 Ba1 Ba4 3_5565 ? 3_6655 147.1(18) 138.9(16) 156.7(17) ? Ba1 Ba1 Ba4 3_5565 ? 3_6665 82.5(10) 77.1(10) 89.8(10) ? Ba1 Ba1 Ba1g 3_5565 ? ? 81.9(15) 59.8(14) 98.5(17) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5555 95.0(15) 81.0(16) 107.8(14) ? Ba1 Ba1 Ba1g 3_5565 ? 3_5565 48.8(13) 40.7(11) 64.8(15) ? Ba2 Ba1 Ba3 ? ? 2_4555 59.8(10) 57.7(10) 61.9(11) ? Ba2 Ba1 Ba3 ? ? 2_4565 59.7(10) 57.5(11) 61.7(11) ? Ba2 Ba1 Ba4 ? ? 3_6655 59.9(10) 58.8(9) 60.8(12) ? Ba2 Ba1 Ba4 ? ? 3_6665 59.8(10) 56.6(11) 61.8(10) ? Ba2 Ba1 Ba1g ? ? ? 109.8(18) 104.8(18) 115.5(17) ? Ba2 Ba1 Ba1g ? ? 3_5555 109.2(16) 105.9(19) 112.3(18) ? Ba2 Ba1 Ba1g ? ? 3_5565 107.2(14) 100.0(12) 116.0(18) ? Ba3 Ba1 Ba3 2_4555 ? 2_4565 88.1(14) 83.2(13) 91.6(15) ? Ba3 Ba1 Ba4 2_4555 ? 3_6655 61.9(13) 56.6(13) 66.9(13) ? Ba3 Ba1 Ba4 2_4555 ? 3_6665 119.4(18) 117.4(19) 121.9(17) ? Ba3 Ba1 Ba1g 2_4555 ? ? 67.1(15) 51.6(13) 83.0(14) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5555 104.6(12) 89.4(11) 123.0(13) ? Ba3 Ba1 Ba1g 2_4555 ? 3_5565 160.6(17) 146.7(14) 166.6(19) ? Ba3 Ba1 Ba4 2_4565 ? 3_6655 119.4(18) 117.2(16) 122.1(15) ? Ba3 Ba1 Ba4 2_4565 ? 3_6665 61.9(13) 57.5(13) 66.7(14) ? Ba3 Ba1 Ba1g 2_4565 ? ? 78.8(16) 52.0(14) 99.5(16) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5555 155.7(17) 139.8(15) 168.8(17) ? Ba3 Ba1 Ba1g 2_4565 ? 3_5565 93.9(11) 76.2(11) 121.1(11) ? Ba4 Ba1 Ba4 3_6655 ? 3_6665 87.7(14) 83.0(14) 91.0(14) ? Ba4 Ba1 Ba1g 3_6655 ? ? 123.2(13) 98.7(12) 144.9(17) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5555 55.3(14) 47.5(12) 69.4(15) ? Ba4 Ba1 Ba1g 3_6655 ? 3_5565 103.3(15) 91.4(15) 113.5(16) ? Ba4 Ba1 Ba1g 3_6665 ? ? 138.6(15) 111.4(12) 159.8(17) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5555 94.7(16) 78.7(16) 112.6(17) ? Ba4 Ba1 Ba1g 3_6665 ? 3_5565 49.3(13) 39.0(12) 65.5(15) ? Ba1g Ba1 Ba1g ? ? 3_5555 123.7(18) 103.6(14) 144(2) ? Ba1g Ba1 Ba1g ? ? 3_5565 128.9(17) 112.0(13) 144(2) ? Ba1g Ba1 Ba1g 3_5555 ? 3_5565 68.5(13) 49.3(12) 100.4(14) ? Ba1 Ba2 Ba2 ? ? 3_5655 135.3(12) 133.4(11) 137.1(13) ? Ba1 Ba2 Ba2 ? ? 3_5665 135.3(12) 133.3(11) 137.7(13) ? Ba1 Ba2 Ba3 ? ? 2_4555 58.2(10) 56.2(10) 61.9(11) ? Ba1 Ba2 Ba3 ? ? 2_4565 58.2(10) 57.4(11) 59.6(11) ? Ba1 Ba2 Ba4 ? ? 3_6655 58.4(10) 56.5(11) 60.1(11) ? Ba1 Ba2 Ba4 ? ? 3_6665 58.3(10) 55.5(10) 60.1(11) ? Ba1 Ba2 Ba1g ? ? 2_4555 108.3(16) 99.9(14) 118.6(19) ? Ba1 Ba2 Ba1g ? ? 2_4565 105.5(14) 100.7(12) 108.4(18) ? Ba1 Ba2 Ba1g ? ? 4_5555 112.5(19) 103.0(17) 122(2) ? Ba2 Ba2 Ba2 3_5655 ? 3_5665 89.0(15) 87.4(15) 90.8(16) ? Ba2 Ba2 Ba3 3_5655 ? 2_4555 84.0(9) 78.0(9) 90.4(10) ? Ba2 Ba2 Ba3 3_5655 ? 2_4565 149.0(18) 140.3(17) 155.8(18) ? Ba2 Ba2 Ba4 3_5655 ? 3_6655 83.7(10) 80.5(9) 87.5(10) ? Ba2 Ba2 Ba4 3_5655 ? 3_6665 148.1(18) 140.0(17) 157(2) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4555 55.4(14) 46.8(13) 70.1(14) ? Ba2 Ba2 Ba1g 3_5655 ? 2_4565 105.1(16) 93.9(18) 115.8(14) ? Ba2 Ba2 Ba1g 3_5655 ? 4_5555 68.1(15) 51.4(13) 86.6(17) ? Ba2 Ba2 Ba3 3_5665 ? 2_4555 149.1(18) 139.5(16) 157.8(17) ? Ba2 Ba2 Ba3 3_5665 ? 2_4565 84.1(10) 81.7(9) 86.9(10) ? Ba2 Ba2 Ba4 3_5665 ? 3_6655 148.1(18) 140.1(16) 154.9(17) ? Ba2 Ba2 Ba4 3_5665 ? 3_6665 83.9(10) 78.9(9) 91.4(10) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4555 96.5(16) 79.8(15) 112.0(15) ? Ba2 Ba2 Ba1g 3_5665 ? 2_4565 49.4(13) 38.9(12) 68.6(16) ? Ba2 Ba2 Ba1g 3_5665 ? 4_5555 80.1(16) 53.2(15) 99.3(15) ? Ba3 Ba2 Ba3 2_4555 ? 2_4565 86.3(14) 82.0(12) 90.1(14) ? Ba3 Ba2 Ba4 2_4555 ? 3_6655 60.8(13) 56.7(13) 64.3(13) ? Ba3 Ba2 Ba4 2_4555 ? 3_6665 116.4(17) 114.9(13) 117.8(17) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4555 103.7(12) 85.4(11) 124.3(12) ? Ba3 Ba2 Ba1g 2_4555 ? 2_4565 158.8(18) 147.1(16) 165.6(16) ? Ba3 Ba2 Ba1g 2_4555 ? 4_5555 69.9(15) 49.7(13) 91.9(18) ? Ba3 Ba2 Ba4 2_4565 ? 3_6655 116.4(17) 115.1(18) 117.8(18) ? Ba3 Ba2 Ba4 2_4565 ? 3_6665 60.9(13) 56.3(12) 67.5(14) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4555 153.7(18) 142.2(15) 163(2) ? Ba3 Ba2 Ba1g 2_4565 ? 2_4565 92.9(12) 78.1(10) 118.7(13) ? Ba3 Ba2 Ba1g 2_4565 ? 4_5555 81.9(16) 61.9(14) 97.6(16) ? Ba4 Ba2 Ba4 3_6655 ? 3_6665 86.0(14) 82.1(14) 88.8(15) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4555 55.2(14) 43.0(13) 73.9(15) ? Ba4 Ba2 Ba1g 3_6655 ? 2_4565 103.3(16) 88.2(16) 115.1(16) ? Ba4 Ba2 Ba1g 3_6655 ? 4_5555 124.4(13) 95.9(12) 154.9(17) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4555 95.2(16) 76.4(16) 111.3(17) ? Ba4 Ba2 Ba1g 3_6665 ? 2_4565 49.0(13) 41.9(14) 61.0(16) ? Ba4 Ba2 Ba1g 3_6665 ? 4_5555 139.5(15) 113.1(11) 158.7(18) ? Ba1g Ba2 Ba1g 2_4555 ? 2_4565 70.6(13) 47.0(11) 100.1(14) ? Ba1g Ba2 Ba1g 2_4555 ? 4_5555 121.1(18) 103.5(14) 139(2) ? Ba1g Ba2 Ba1g 2_4565 ? 4_5555 128.1(18) 107.8(16) 148.6(19) ? Ba1 Ba3 Ba1 2_5555 ? 2_5565 88.1(15) 81.5(14) 93.4(15) ? Ba1 Ba3 Ba2 2_5555 ? 2_5555 62.0(14) 58.5(14) 65.1(15) ? Ba1 Ba3 Ba2 2_5555 ? 2_5565 118.9(16) 110.0(16) 125.3(14) ? Ba1 Ba3 Ba4 2_5555 ? 3_7655 83.5(12) 81.6(15) 86.2(13) ? Ba1 Ba3 Ba4 2_5555 ? 3_7665 150(2) 147(2) 155(2) ? Ba1 Ba3 Ba4 2_5555 ? 4_6455 59.3(11) 55.0(11) 63.2(11) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5555 56.2(16) 45.4(14) 72.6(17) ? Ba1 Ba3 Ba1g 2_5555 ? 2_5565 105.4(18) 92.4(19) 114.8(16) ? Ba1 Ba3 Ba1g 2_5555 ? 3_6555 104.2(14) 87.2(11) 125.2(16) ? Ba1 Ba3 Ba2 2_5565 ? 2_5555 118.9(16) 111.2(16) 124.7(14) ? Ba1 Ba3 Ba2 2_5565 ? 2_5565 62.1(14) 60.0(13) 65.1(15) ? Ba1 Ba3 Ba4 2_5565 ? 3_7655 150(2) 148(2) 152.7(19) ? Ba1 Ba3 Ba4 2_5565 ? 3_7665 83.8(13) 80.2(13) 88.3(12) ? Ba1 Ba3 Ba4 2_5565 ? 4_6455 59.2(11) 54.2(10) 62.3(12) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5555 96.5(18) 79.1(16) 109.5(16) ? Ba1 Ba3 Ba1g 2_5565 ? 2_5565 49.7(15) 43.0(12) 64.8(18) ? Ba1 Ba3 Ba1g 2_5565 ? 3_6555 152.8(19) 134.2(17) 163(2) ? Ba2 Ba3 Ba2 2_5555 ? 2_5565 86.4(15) 78.3(13) 92.5(15) ? Ba2 Ba3 Ba4 2_5555 ? 3_7655 81.7(13) 79.2(16) 84.6(12) ? Ba2 Ba3 Ba4 2_5555 ? 3_7665 145(2) 143(2) 150(3) ? Ba2 Ba3 Ba4 2_5555 ? 4_6455 59.8(11) 56.4(11) 63.3(11) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5555 104.8(14) 83.0(13) 129.9(15) ? Ba2 Ba3 Ba1g 2_5555 ? 2_5565 163.2(19) 153(2) 171(2) ? Ba2 Ba3 Ba1g 2_5555 ? 3_6555 53.6(15) 42.7(14) 70.6(17) ? Ba2 Ba3 Ba4 2_5565 ? 3_7655 145(2) 142.5(19) 149(3) ? Ba2 Ba3 Ba4 2_5565 ? 3_7665 82.0(13) 78.4(13) 87.0(16) ? Ba2 Ba3 Ba4 2_5565 ? 4_6455 59.7(11) 55.2(10) 63.2(12) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5555 156.0(19) 136.7(16) 170(2) ? Ba2 Ba3 Ba1g 2_5565 ? 2_5565 93.6(13) 78.1(10) 117.3(16) ? Ba2 Ba3 Ba1g 2_5565 ? 3_6555 92.5(18) 76.8(16) 105.2(19) ? Ba4 Ba3 Ba4 3_7655 ? 3_7665 89.6(15) 86.1(15) 94.6(17) ? Ba4 Ba3 Ba4 3_7655 ? 4_6455 135.1(13) 132.0(13) 137.6(14) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5555 55.8(16) 42.2(13) 73.8(17) ? Ba4 Ba3 Ba1g 3_7655 ? 2_5565 105.7(18) 90(2) 114.9(16) ? Ba4 Ba3 Ba1g 3_7655 ? 3_6555 55.2(16) 45.0(14) 67.1(16) ? Ba4 Ba3 Ba4 3_7665 ? 4_6455 135.2(14) 133.1(14) 137.1(13) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5555 97.3(19) 78.3(19) 111.7(17) ? Ba4 Ba3 Ba1g 3_7665 ? 2_5565 49.6(15) 42.4(16) 62.9(18) ? Ba4 Ba3 Ba1g 3_7665 ? 3_6555 94.9(18) 76(2) 111.7(17) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5555 110(2) 104(2) 115(2) ? Ba4 Ba3 Ba1g 4_6455 ? 2_5565 107.3(18) 102.6(15) 115(2) ? Ba4 Ba3 Ba1g 4_6455 ? 3_6555 108(2) 100.6(15) 114(2) ? Ba1g Ba3 Ba1g 2_5555 ? 2_5565 70.9(14) 47.0(12) 95.8(16) ? Ba1g Ba3 Ba1g 2_5555 ? 3_6555 106.9(17) 75.6(11) 135(2) ? Ba1g Ba3 Ba1g 2_5565 ? 3_6555 141(2) 126(2) 153.7(18) ? Ba1 Ba4 Ba1 3_6655 ? 3_6665 87.7(15) 81.5(14) 94.4(16) ? Ba1 Ba4 Ba2 3_6655 ? 3_6655 61.7(14) 60.2(14) 62.9(14) ? Ba1 Ba4 Ba2 3_6655 ? 3_6665 118.3(16) 111.3(17) 124.7(17) ? Ba1 Ba4 Ba3 3_6655 ? 3_7655 83.8(12) 77.5(15) 88.3(14) ? Ba1 Ba4 Ba3 3_6655 ? 3_7665 150(2) 146(2) 154(2) ? Ba1 Ba4 Ba3 3_6655 ? 4_6555 58.9(11) 55.5(11) 63.5(10) ? Ba1 Ba4 Ba1g 3_6655 ? 1_6655 68.8(17) 51.2(15) 88.9(18) ? Ba1 Ba4 Ba1g 3_6655 ? 4_6555 123.3(16) 99.2(12) 149(2) ? Ba1 Ba4 Ba2 3_6665 ? 3_6655 118.3(16) 112.8(16) 124.1(18) ? Ba1 Ba4 Ba2 3_6665 ? 3_6665 61.9(14) 58.7(13) 66.4(15) ? Ba1 Ba4 Ba3 3_6665 ? 3_7655 150(2) 147(3) 152(2) ? Ba1 Ba4 Ba3 3_6665 ? 3_7665 84.0(13) 80.4(13) 88.2(12) ? Ba1 Ba4 Ba3 3_6665 ? 4_6555 58.9(11) 54.7(10) 62.2(12) ? Ba1 Ba4 Ba1g 3_6665 ? 1_6655 81.0(18) 58.0(16) 102.6(19) ? Ba1 Ba4 Ba1g 3_6665 ? 4_6555 137.6(18) 111.1(14) 157.4(19) ? Ba2 Ba4 Ba2 3_6655 ? 3_6665 86.0(15) 80.7(14) 91.3(16) ? Ba2 Ba4 Ba3 3_6655 ? 3_7655 82.0(13) 76.1(15) 86.3(14) ? Ba2 Ba4 Ba3 3_6655 ? 3_7665 145(2) 142(2) 147.4(18) ? Ba2 Ba4 Ba3 3_6655 ? 4_6555 59.5(11) 56.8(11) 62.6(11) ? Ba2 Ba4 Ba1g 3_6655 ? 1_6655 124.2(16) 98.2(14) 151.1(18) ? Ba2 Ba4 Ba1g 3_6655 ? 4_6555 67.0(17) 50.5(14) 86.6(18) ? Ba2 Ba4 Ba3 3_6665 ? 3_7655 145(2) 141.8(19) 147.7(19) ? Ba2 Ba4 Ba3 3_6665 ? 3_7665 82.3(13) 80.0(13) 86.1(12) ? Ba2 Ba4 Ba3 3_6665 ? 4_6555 59.4(11) 55.1(10) 63.1(12) ? Ba2 Ba4 Ba1g 3_6665 ? 1_6655 140.4(18) 115.1(13) 165(2) ? Ba2 Ba4 Ba1g 3_6665 ? 4_6555 78.2(18) 54.1(17) 97.6(17) ? Ba3 Ba4 Ba3 3_7655 ? 3_7665 89.6(15) 86.1(15) 94.6(17) ? Ba3 Ba4 Ba3 3_7655 ? 4_6555 135.1(13) 132.0(16) 137.6(14) ? Ba3 Ba4 Ba1g 3_7655 ? 1_6655 70.2(17) 52.7(16) 92.6(18) ? Ba3 Ba4 Ba1g 3_7655 ? 4_6555 68.4(17) 50.2(14) 94(2) ? Ba3 Ba4 Ba3 3_7665 ? 4_6555 135.2(13) 133.1(15) 137.1(12) ? Ba3 Ba4 Ba1g 3_7665 ? 1_6655 82.4(18) 63.6(15) 99(2) ? Ba3 Ba4 Ba1g 3_7665 ? 4_6555 79.3(18) 56.8(17) 96.7(17) ? Ba3 Ba4 Ba1g 4_6555 ? 1_6655 111(2) 106(2) 116(2) ? Ba3 Ba4 Ba1g 4_6555 ? 4_6555 110(2) 106.5(19) 114(2) ? Ba1g Ba4 Ba1g 1_6655 ? 4_6555 126(2) 104.1(14) 138(3) ? Ba1 Ba1g Ba1 ? ? 3_5555 54.9(15) 41.3(11) 62.6(18) ? Ba1 Ba1g Ba1 ? ? 3_5565 49.3(13) 38.9(10) 57.3(16) ? Ba1 Ba1g Ba2 ? ? 2_5555 128(2) 103.7(11) 148(3) ? Ba1 Ba1g Ba2 ? ? 2_5565 115.8(17) 82.2(9) 149(3) ? Ba1 Ba1g Ba2 ? ? 4_5455 149.8(16) 112.9(10) 179(3) ? Ba1 Ba1g Ba3 ? ? 2_4555 56.7(15) 49.6(12) 63.5(18) ? Ba1 Ba1g Ba3 ? ? 2_4565 51.4(13) 36.9(9) 64.1(17) ? Ba1 Ba1g Ba3 ? ? 3_6555 125(2) 95.3(13) 142(3) ? Ba1 Ba1g Ba4 ? ? 1_4455 83(2) 71.9(14) 92(2) ? Ba1 Ba1g Ba4 ? ? 4_6455 85(2) 71.1(14) 95(3) ? Ba1 Ba1g Ba1g ? ? 1_5545 97.6(18) 71.7(9) 120(2) ? Ba1 Ba1g Ba1g ? ? 1_5565 82.1(16) 55.1(9) 108(2) ? Ba1 Ba1g Ba1 3_5555 ? 3_5565 68.3(13) 61.7(11) 77.7(17) ? Ba1 Ba1g Ba2 3_5555 ? 2_5555 121.5(12) 83.5(8) 165.5(14) ? Ba1 Ba1g Ba2 3_5555 ? 2_5565 159.2(17) 132.2(12) 179(2) ? Ba1 Ba1g Ba2 3_5555 ? 4_5455 127(2) 98.4(12) 147(3) ? Ba1 Ba1g Ba3 3_5555 ? 2_4555 73.8(16) 56.7(10) 89(2) ? Ba1 Ba1g Ba3 3_5555 ? 2_4565 106.1(19) 95.4(15) 117(2) ? Ba1 Ba1g Ba3 3_5555 ? 3_6555 74.0(16) 53.5(10) 95(3) ? Ba1 Ba1g Ba4 3_5555 ? 1_4455 55.9(15) 43.6(11) 64.4(17) ? Ba1 Ba1g Ba4 3_5555 ? 4_6455 126(2) 100.0(13) 141(3) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5545 61.7(14) 42.1(8) 82(2) ? Ba1 Ba1g Ba1g 3_5555 ? 1_5565 118(2) 97.2(12) 133(2) ? Ba1 Ba1g Ba2 3_5565 ? 2_5555 158.8(16) 130.5(12) 180(2) ? Ba1 Ba1g Ba2 3_5565 ? 2_5565 99.1(9) 68.6(7) 144.6(14) ? Ba1 Ba1g Ba2 3_5565 ? 4_5455 111.7(17) 83.1(9) 133(3) ? Ba1 Ba1g Ba3 3_5565 ? 2_4555 105.7(19) 93.1(14) 115(2) ? Ba1 Ba1g Ba3 3_5565 ? 2_4565 64.0(12) 48.1(7) 86(2) ? Ba1 Ba1g Ba3 3_5565 ? 3_6555 103.9(17) 93.9(14) 109.7(19) ? Ba1 Ba1g Ba4 3_5565 ? 1_4455 49.6(12) 36.7(8) 59.7(16) ? Ba1 Ba1g Ba4 3_5565 ? 4_6455 113.6(17) 83.3(9) 140(3) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5545 130(2) 104.7(13) 146(3) ? Ba1 Ba1g Ba1g 3_5565 ? 1_5565 49.8(13) 33.6(8) 68.9(18) ? Ba2 Ba1g Ba2 2_5555 ? 2_5565 70.3(13) 61.9(9) 77.2(17) ? Ba2 Ba1g Ba2 2_5555 ? 4_5455 56.5(15) 45.1(12) 64.0(19) ? Ba2 Ba1g Ba3 2_5555 ? 2_4555 75.3(16) 56.1(10) 94(2) ? Ba2 Ba1g Ba3 2_5555 ? 2_4565 108.5(18) 92.5(16) 124(2) ? Ba2 Ba1g Ba3 2_5555 ? 3_6555 75.7(16) 56.4(9) 92(2) ? Ba2 Ba1g Ba4 2_5555 ? 1_4455 126(2) 97.0(13) 150(3) ? Ba2 Ba1g Ba4 2_5555 ? 4_6455 57.8(15) 48.7(11) 67(2) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5545 60.1(14) 41.1(9) 84.4(19) ? Ba2 Ba1g Ba1g 2_5555 ? 1_5565 120(2) 96.9(12) 144(2) ? Ba2 Ba1g Ba2 2_5565 ? 4_5455 50.4(14) 37.2(10) 64.0(19) ? Ba2 Ba1g Ba3 2_5565 ? 2_4555 108.0(18) 91.9(14) 121(2) ? Ba2 Ba1g Ba3 2_5565 ? 2_4565 65.4(13) 47.5(8) 89(2) ? Ba2 Ba1g Ba3 2_5565 ? 3_6555 106.6(19) 94.1(14) 113.8(19) ? Ba2 Ba1g Ba4 2_5565 ? 1_4455 111.8(17) 83.3(10) 134(3) ? Ba2 Ba1g Ba4 2_5565 ? 4_6455 52.8(13) 38.0(8) 68(2) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5545 130(2) 109.3(14) 147(2) ? Ba2 Ba1g Ba1g 2_5565 ? 1_5565 49.4(13) 35.0(8) 76.0(18) ? Ba2 Ba1g Ba3 4_5455 ? 2_4555 128(2) 99.8(13) 149(3) ? Ba2 Ba1g Ba3 4_5455 ? 2_4565 114.7(18) 83.3(10) 150(3) ? Ba2 Ba1g Ba3 4_5455 ? 3_6555 56.6(15) 45.2(11) 68(2) ? Ba2 Ba1g Ba4 4_5455 ? 1_4455 84(2) 73.6(14) 91(2) ? Ba2 Ba1g Ba4 4_5455 ? 4_6455 87(2) 71.1(13) 102(3) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5545 98.9(18) 66.2(9) 127(2) ? Ba2 Ba1g Ba1g 4_5455 ? 1_5565 80.8(16) 57.8(9) 112(2) ? Ba3 Ba1g Ba3 2_4555 ? 2_4565 70.7(14) 57.3(10) 78.6(17) ? Ba3 Ba1g Ba3 2_4555 ? 3_6555 122.0(12) 82.0(9) 170.9(13) ? Ba3 Ba1g Ba4 2_4555 ? 1_4455 126(2) 98.4(12) 145(3) ? Ba3 Ba1g Ba4 2_4555 ? 4_6455 55.8(15) 43.7(12) 64.3(19) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5545 59.5(14) 43.7(9) 83.0(18) ? Ba3 Ba1g Ba1g 2_4555 ? 1_5565 120.4(19) 91.9(12) 144(2) ? Ba3 Ba1g Ba3 2_4565 ? 3_6555 159.2(17) 131.2(11) 178(2) ? Ba3 Ba1g Ba4 2_4565 ? 1_4455 112.4(18) 83.3(9) 142(3) ? Ba3 Ba1g Ba4 2_4565 ? 4_6455 51.1(13) 37.5(10) 63.9(17) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5545 130(2) 115.1(15) 143(2) ? Ba3 Ba1g Ba1g 2_4565 ? 1_5565 49.8(13) 34.4(8) 72.2(18) ? Ba3 Ba1g Ba4 3_6555 ? 1_4455 54.6(14) 41.3(10) 66.5(18) ? Ba3 Ba1g Ba4 3_6555 ? 4_6455 130(2) 102.9(12) 145(3) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5545 62.8(14) 38.2(8) 88(2) ? Ba3 Ba1g Ba1g 3_6555 ? 1_5565 117.1(19) 96.8(12) 134(2) ? Ba4 Ba1g Ba4 1_4455 ? 4_6455 150.3(17) 113.0(11) 178(3) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5545 99.4(17) 65.7(9) 128(3) ? Ba4 Ba1g Ba1g 1_4455 ? 1_5565 80.5(15) 56.7(10) 105(2) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5545 97.0(17) 71.7(10) 123(2) ? Ba4 Ba1g Ba1g 4_6455 ? 1_5565 83.0(16) 56.3(8) 118(2) ? Ba1g Ba1g Ba1g 1_5545 ? 1_5565 174(2) 170(2) 177(2) ?