data_bimn_phase_check_0m _audit_creation_date 2022-06-23 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H. (2015). Acta Cryst. A71, 59-75. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. ; _chemical_formula_moiety 'Bi1.455 Mn1.521' _chemical_formula_sum 'Bi1.455 Mn1.521' _chemical_formula_weight 387.521 _chemical_absolute_configuration ad loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source Bi -3.98376 10.58998 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370 48.00930 13.57820 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740 83.75430 1.08960 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' _space_group_crystal_system 'orthorhombic' _space_group_IT_number 43 _space_group_name_H-M_alt 'F d d 2' _space_group_name_Hall ' F 2 -2d' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/4,y+1/4,z+1/4 4 x+1/4,-y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 -x+1/4,y+3/4,z+3/4 8 x+1/4,-y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 -x+3/4,y+1/4,z+3/4 12 x+3/4,-y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 -x+3/4,y+3/4,z+1/4 16 x+3/4,-y+3/4,z+1/4 _symmetry_Int_Tables_number 43 _cell_length_a 47.577(3) _cell_length_b 8.6499(6) _cell_length_c 14.957(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6155.3(7) _cell_formula_units_Z 88 _cell_measurement_reflns_used 2769 _cell_measurement_temperature 150.10 _cell_measurement_theta_max 26.45 _cell_measurement_theta_min 3.43 _exptl_absorpt_coefficient_mu 97.635 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.3505 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1714 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.4702. The \l/2 correction factor is Not present. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 9.200 _exptl_crystal_description plate _exptl_crystal_F_000 13598.221 _exptl_crystal_size_max 0.055 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_unetI/netI 0.0591 _diffrn_reflns_Laue_measured_fraction_full 0.9911 _diffrn_reflns_Laue_measured_fraction_max 0.9861 _diffrn_reflns_limit_h_max 59 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6891 _diffrn_reflns_point_group_measured_fraction_full 0.8929 _diffrn_reflns_point_group_measured_fraction_max 0.8896 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 26.46 _diffrn_reflns_theta_min 2.75 _diffrn_ambient_temperature 150.10 _diffrn_measured_fraction_theta_full 0.9911 _diffrn_measured_fraction_theta_max 0.9861 _diffrn_measurement_device_type 'Bruker Venture D8 Photon 100' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_standards_number 0 _reflns_Friedel_coverage 0.785 _reflns_limit_h_max 59 _reflns_limit_h_min -59 _reflns_limit_k_max 10 _reflns_limit_k_min -10 _reflns_limit_l_max 18 _reflns_limit_l_min -16 _reflns_number_gt 2094 _reflns_number_total 2835 _reflns_threshold_expression I>=2u(I) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _refine_diff_density_max 4.2908 _refine_diff_density_min -4.8726 _refine_diff_density_rms 0.8357 _refine_ls_abs_structure_details 'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.' _refine_ls_abs_structure_Flack 0.01(2) _refine_ls_d_res_high 0.7976 _refine_ls_d_res_low 7.3968 _refine_ls_extinction_coef 0.0000034(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0246 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 83 _refine_ls_number_reflns 2835 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0610 _refine_ls_R_factor_gt 0.0390 _refine_ls_restrained_S_all 1.0246 _refine_ls_shift/su_max -0.0010 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0898 _refine_ls_wR_factor_ref 0.1008 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.65785 0.34215 2. Others Fixed Sof: Mn0I(0.86443) Fixed U11: Bi05(0.00232) Bi06(0.00677) Bi07(0.00391) Mn0A(0.00506) Mn0B(0.00384) Mn0C(0.00549) Mn0D(0.00344) Mn0E(0.00446) Mn0F(0.00831) Mn0G(0.00257) Mn0I(0.00505) Fixed U22: Bi05(0.00232) Bi06(0.0089) Bi07(0.00242) Mn0A(0.00526) Mn0B(0.00572) Mn0C(0.00691) Mn0D(0.00546) Mn0E(0.00481) Mn0F(0.00839) Mn0G(0.00776) Mn0I(0.00449) Fixed U33: Bi05(0.00232) Bi06(0.00578) Bi07(0.00065) Mn0A(0.00075) Mn0B(0.00271) Mn0C(0.00553) Mn0D(0.00277) Mn0E(0.00474) Mn0F(0.00459) Mn0G(0.00439) Mn0I(0.00377) Fixed Uiso: Mn0H(0.0059) ; _atom_sites_solution_primary iterative loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Bi01 Bi 0.5 0.0 0.543787(10) 0.0029(3) Uani 1.000000 2 S T P Bi02 Bi 0.5 0.5 0.525701(10) 0.0061(3) Uani 1.000000 2 S T P Bi03 Bi 0.374759(14) -0.2513(3) 0.793099(10) 0.00253(19) Uani 1.000000 1 . . . Bi04 Bi 0.499990(18) 0.77646(10) 0.802187(10) 0.0047(2) Uani 1.000000 1 . . . Bi05 Bi 0.375004(14) 0.2506(3) 0.793792(10) 0.002320 Uani 1.000000 1 . . . Bi06 Bi 0.441144(17) 0.27197(14) 0.452300(10) 0.007150 Uani 1.000000 1 . . . Bi07 Bi 0.437990(14) 0.0010(2) 0.209894(10) 0.002327 Uani 1.000000 1 . . . Bi08 Bi 0.441511(17) -0.27323(14) 0.452721(10) 0.0059(3) Uani 1.000000 1 . . . Bi09 Bi 0.441309(15) -0.0003(2) 0.724890(10) 0.0070(2) Uani 1.000000 1 . . . Mn0A Mn 0.40462(5) -0.0010(8) 0.87700(10) 0.003690 Uani 1.000000 1 . . . Mn0B Mn 0.40727(5) -0.0033(8) 0.37821(10) 0.004090 Uani 1.000000 1 . . . Mn0C Mn 0.40773(5) -0.2506(9) 0.12566(10) 0.005977 Uani 1.000000 1 . . . Mn0D Mn 0.46904(6) 0.0004(4) 0.37594(11) 0.003890 Uani 1.000000 1 . . . Mn0E Mn 0.40718(5) -0.2453(9) 0.62472(10) 0.004670 Uani 1.000000 1 . . . Mn0F Mn 0.53083(6) 0.2517(9) 0.62689(10) 0.007097 Uani 1.000000 1 . . . Mn0G Mn 0.46907(5) 0.2506(9) 0.62668(10) 0.004907 Uani 1.000000 1 . . . Mn0H Mn 0.5 0.5 0.71012(11) 0.005900 Uiso 1.000000 2 S T P Mn0I Mn 0.43683(7) -0.0001(5) 0.54282(11) 0.004437 Uani 0.864430 1 . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi01 0.0033(5) 0.0040(6) 0.0014(6) -0.0001(8) -0.000000 0.000000 Bi02 0.0047(5) 0.0049(7) 0.0087(8) -0.0006(9) -0.000000 0.000000 Bi03 0.0035(4) 0.0018(4) 0.0023(4) 0.0005(4) 0.0000(3) -0.0004(5) Bi04 0.0047(4) 0.0042(4) 0.0052(5) -0.0016(5) -0.0001(4) 0.0014(4) Bi05 0.002320 0.002320 0.002320 0.000000 0.000000 -0.000000 Bi06 0.006770 0.008900 0.005780 -0.000300 -0.001340 -0.003120 Bi07 0.003910 0.002420 0.000650 0.000610 -0.000730 -0.000450 Bi08 0.0072(4) 0.0049(6) 0.0057(5) -0.0048(4) -0.0013(4) 0.0018(4) Bi09 0.0051(4) 0.0075(6) 0.0086(6) -0.0004(5) 0.0020(4) -0.0008(6) Mn0A 0.005060 0.005260 0.000750 -0.000530 -0.000950 0.000920 Mn0B 0.003840 0.005720 0.002710 0.003570 0.001200 0.000660 Mn0C 0.005490 0.006910 0.005530 -0.002470 0.000260 -0.004850 Mn0D 0.003440 0.005460 0.002770 -0.002460 -0.000180 0.000510 Mn0E 0.004460 0.004810 0.004740 -0.000890 0.001930 -0.001970 Mn0F 0.008310 0.008390 0.004590 -0.001980 -0.001100 -0.002550 Mn0G 0.002570 0.007760 0.004390 0.000740 0.000140 -0.001450 Mn0I 0.005050 0.004490 0.003770 0.002250 -0.002880 -0.001640 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Bi01 Mn0D 2.9106(19) 2_655 ? Bi01 Mn0D 2.9106(19) . ? Bi01 Mn0F 2.905(6) . ? Bi01 Mn0F 2.905(6) 2_655 ? Bi01 Mn0G 2.898(6) 2_655 ? Bi01 Mn0G 2.898(6) . ? Bi01 Mn0I 3.006(3) . ? Bi01 Mn0I 3.006(3) 2_655 ? Bi02 Bi06 3.5967(10) 2_665 ? Bi02 Bi06 3.5967(10) . ? Bi02 Bi08 3.5752(10) 1_565 ? Bi02 Bi08 3.5752(10) 2_655 ? Bi02 Mn0F 3.009(6) 2_665 ? Bi02 Mn0F 3.009(6) . ? Bi02 Mn0G 3.017(6) 2_665 ? Bi02 Mn0G 3.017(6) . ? Bi02 Mn0H 2.7584(16) . ? Bi03 Mn0A 2.878(6) . ? Bi03 Mn0B 2.8990(19) 15_545 ? Bi03 Mn0B 2.960(6) 5_545 ? Bi03 Mn0C 2.936(6) 11 ? Bi03 Mn0E 2.9538(19) . ? Bi03 Mn0E 2.873(6) 15_545 ? Bi03 Mn0I 2.930(3) 15_545 ? Bi04 Bi06 3.5890(8) 5 ? Bi04 Bi08 3.5800(8) 6_655 ? Bi04 Bi09 3.5862(14) 1_565 ? Bi04 Bi09 3.5895(15) 2_665 ? Bi04 Mn0D 3.021(4) 6_655 ? Bi04 Mn0D 3.014(3) 5 ? Bi04 Mn0F 3.014(2) 2_665 ? Bi04 Mn0G 3.0187(19) 2_665 ? Bi04 Mn0H 2.7595(11) 2_665 ? Bi05 Mn0A 2.876(6) . ? Bi05 Mn0A 2.8653(18) 11_554 ? Bi05 Mn0B 2.913(6) 5 ? Bi05 Mn0C 2.9576(19) 5 ? Bi05 Mn0C 2.940(6) 11 ? Bi05 Mn0E 2.940(6) 15 ? Bi06 Mn0A 2.854(5) 5_554 ? Bi06 Mn0B 3.081(6) . ? Bi06 Mn0C 3.048(2) 5 ? Bi06 Mn0D 2.930(4) . ? Bi06 Mn0G 2.9329(18) . ? Bi06 Mn0I 2.722(4) . ? Bi07 Mn0B 2.9113(19) . ? Bi07 Mn0C 2.898(6) . ? Bi07 Mn0D 2.890(2) . ? Bi07 Mn0E 2.930(6) 5_554 ? Bi07 Mn0F 2.884(7) 6_654 ? Bi07 Mn0G 2.903(7) 5_544 ? Bi07 Mn0H 2.9502(7) 6_654 ? Bi08 Mn0A 2.871(5) 5_544 ? Bi08 Mn0B 3.058(6) . ? Bi08 Mn0D 2.939(3) . ? Bi08 Mn0E 3.057(2) . ? Bi08 Mn0F 2.9243(19) 2_655 ? Bi08 Mn0I 2.729(4) . ? Bi09 Mn0A 2.868(2) . ? Bi09 Mn0C 3.069(6) 5 ? Bi09 Mn0E 3.062(6) . ? Bi09 Mn0F 2.939(7) 2_655 ? Bi09 Mn0G 2.934(7) . ? Bi09 Mn0I 2.7315(16) . ? Mn0A Mn0C 2.966(4) 11 ? Mn0B Mn0D 2.939(4) . ? Mn0B Mn0E 3.067(4) 11_554 ? Mn0B Mn0I 2.836(3) . ? Mn0C Mn0G 2.918(4) 5_544 ? Mn0C Mn0I 2.847(7) 5_544 ? Mn0D Mn0D 2.946(5) 2_655 ? Mn0D Mn0H 2.885(2) 6_654 ? Mn0D Mn0I 2.929(3) . ? Mn0E Mn0F 2.950(4) 2_655 ? Mn0E Mn0I 2.827(7) . ? Mn0F Mn0G 2.939(4) . ? Mn0F Mn0H 2.884(6) . ? Mn0F Mn0I 2.947(7) 2_655 ? Mn0G Mn0H 2.894(6) 2_665 ? Mn0G Mn0I 2.937(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Mn0D Bi01 Mn0D 60.80(9) 2_655 . ? Mn0F Bi01 Mn0D 128.59(12) . . ? Mn0F Bi01 Mn0D 96.57(7) . 2_655 ? Mn0F Bi01 Mn0D 96.57(7) 2_655 . ? Mn0F Bi01 Mn0D 128.59(12) 2_655 2_655 ? Mn0F Bi01 Mn0F 129.33(13) 2_655 . ? Mn0G Bi01 Mn0D 128.82(11) 2_655 . ? Mn0G Bi01 Mn0D 96.38(8) 2_655 2_655 ? Mn0G Bi01 Mn0D 128.82(11) . 2_655 ? Mn0G Bi01 Mn0D 96.38(8) . . ? Mn0G Bi01 Mn0F 60.85(9) 2_655 2_655 ? Mn0G Bi01 Mn0F 96.95(10) . 2_655 ? Mn0G Bi01 Mn0F 60.85(9) . . ? Mn0G Bi01 Mn0F 96.95(10) 2_655 . ? Mn0G Bi01 Mn0G 129.35(13) 2_655 . ? Mn0I Bi01 Mn0D 120.13(6) 2_655 . ? Mn0I Bi01 Mn0D 59.32(6) 2_655 2_655 ? Mn0I Bi01 Mn0D 59.32(6) . . ? Mn0I Bi01 Mn0D 120.13(6) . 2_655 ? Mn0I Bi01 Mn0F 59.79(11) 2_655 . ? Mn0I Bi01 Mn0F 120.48(11) . . ? Mn0I Bi01 Mn0F 59.79(11) . 2_655 ? Mn0I Bi01 Mn0F 120.48(11) 2_655 2_655 ? Mn0I Bi01 Mn0G 120.64(11) . 2_655 ? Mn0I Bi01 Mn0G 59.63(11) 2_655 2_655 ? Mn0I Bi01 Mn0G 59.63(11) . . ? Mn0I Bi01 Mn0G 120.64(11) 2_655 . ? Mn0I Bi01 Mn0I 179.45(6) . 2_655 ? Bi06 Bi02 Bi06 144.455(12) . 2_665 ? Bi08 Bi02 Bi06 102.233(17) 2_655 . ? Bi08 Bi02 Bi06 66.530(19) 2_655 2_665 ? Bi08 Bi02 Bi06 66.530(19) 1_565 . ? Bi08 Bi02 Bi06 102.233(17) 1_565 2_665 ? Bi08 Bi02 Bi08 144.446(13) 2_655 1_565 ? Mn0F Bi02 Bi06 99.52(8) . 2_665 ? Mn0F Bi02 Bi06 99.52(8) 2_665 . ? Mn0F Bi02 Bi06 98.14(11) . . ? Mn0F Bi02 Bi06 98.14(11) 2_665 2_665 ? Mn0F Bi02 Bi08 51.87(4) . 2_655 ? Mn0F Bi02 Bi08 157.60(6) 2_665 2_655 ? Mn0F Bi02 Bi08 51.87(4) 2_665 1_565 ? Mn0F Bi02 Bi08 157.60(6) . 1_565 ? Mn0F Bi02 Mn0F 119.61(14) 2_665 . ? Mn0G Bi02 Bi06 51.75(4) 2_665 2_665 ? Mn0G Bi02 Bi06 157.63(6) 2_665 . ? Mn0G Bi02 Bi06 51.75(4) . . ? Mn0G Bi02 Bi06 157.63(6) . 2_665 ? Mn0G Bi02 Bi08 98.06(11) 2_665 1_565 ? Mn0G Bi02 Bi08 98.06(11) . 2_655 ? Mn0G Bi02 Bi08 99.53(8) 2_665 2_655 ? Mn0G Bi02 Bi08 99.53(8) . 1_565 ? Mn0G Bi02 Mn0F 58.37(8) 2_665 2_665 ? Mn0G Bi02 Mn0F 58.37(8) . . ? Mn0G Bi02 Mn0F 91.19(10) . 2_665 ? Mn0G Bi02 Mn0F 91.19(10) 2_665 . ? Mn0G Bi02 Mn0G 119.92(14) . 2_665 ? Mn0H Bi02 Bi06 107.772(6) . 2_665 ? Mn0H Bi02 Bi06 107.772(6) . . ? Mn0H Bi02 Bi08 107.777(6) . 1_565 ? Mn0H Bi02 Bi08 107.777(6) . 2_655 ? Mn0H Bi02 Mn0F 59.81(7) . . ? Mn0H Bi02 Mn0F 59.81(7) . 2_665 ? Mn0H Bi02 Mn0G 59.96(7) . 2_665 ? Mn0H Bi02 Mn0G 59.96(7) . . ? Mn0B Bi03 Mn0A 96.23(9) 5_545 . ? Mn0B Bi03 Mn0A 129.4(2) 15_545 . ? Mn0C Bi03 Mn0A 61.35(13) 11 . ? Mn0C Bi03 Mn0B 94.90(13) 11 15_545 ? Mn0C Bi03 Mn0B 129.65(7) 11 5_545 ? Mn0E Bi03 Mn0A 128.95(8) 15_545 . ? Mn0E Bi03 Mn0A 95.78(13) . . ? Mn0E Bi03 Mn0B 63.21(7) . 15_545 ? Mn0E Bi03 Mn0B 96.13(12) . 5_545 ? Mn0E Bi03 Mn0B 94.55(13) 15_545 15_545 ? Mn0E Bi03 Mn0B 63.44(13) 15_545 5_545 ? Mn0E Bi03 Mn0C 128.4(2) . 11 ? Mn0E Bi03 Mn0C 94.90(8) 15_545 11 ? Mn0I Bi03 Mn0A 119.43(12) 15_545 . ? Mn0I Bi03 Mn0B 58.21(6) 15_545 15_545 ? Mn0I Bi03 Mn0B 121.73(12) 15_545 5_545 ? Mn0I Bi03 Mn0C 58.08(11) 15_545 11 ? Mn0I Bi03 Mn0E 121.40(6) 15_545 . ? Mn0I Bi03 Mn0E 58.29(11) 15_545 15_545 ? Bi08 Bi04 Bi06 102.293(12) 6_655 5 ? Bi09 Bi04 Bi06 66.44(2) 1_565 5 ? Bi09 Bi04 Bi06 144.52(4) 2_665 5 ? Bi09 Bi04 Bi08 144.31(4) 1_565 6_655 ? Bi09 Bi04 Bi08 66.54(2) 2_665 6_655 ? Mn0D Bi04 Bi06 98.25(5) 6_655 5 ? Mn0D Bi04 Bi06 51.79(6) 5 5 ? Mn0D Bi04 Bi08 98.25(5) 5 6_655 ? Mn0D Bi04 Bi08 52.04(6) 6_655 6_655 ? Mn0D Bi04 Bi09 99.46(6) 5 1_565 ? Mn0D Bi04 Bi09 157.69(7) 5 2_665 ? Mn0D Bi04 Bi09 157.59(7) 6_655 1_565 ? Mn0D Bi04 Bi09 99.54(6) 6_655 2_665 ? Mn0F Bi04 Bi06 99.43(5) 2_665 5 ? Mn0F Bi04 Bi08 157.63(6) 2_665 6_655 ? Mn0F Bi04 Bi09 98.16(9) 2_665 2_665 ? Mn0F Bi04 Bi09 52.00(13) 2_665 1_565 ? Mn0F Bi04 Mn0D 90.96(13) 2_665 5 ? Mn0F Bi04 Mn0D 119.40(15) 2_665 6_655 ? Mn0G Bi04 Bi06 157.46(6) 2_665 5 ? Mn0G Bi04 Bi08 99.62(5) 2_665 6_655 ? Mn0G Bi04 Bi09 51.85(13) 2_665 2_665 ? Mn0G Bi04 Bi09 98.11(9) 2_665 1_565 ? Mn0G Bi04 Mn0D 91.05(13) 2_665 6_655 ? Mn0G Bi04 Mn0D 119.68(15) 2_665 5 ? Mn0G Bi04 Mn0F 58.30(7) 2_665 2_665 ? Mn0H Bi04 Bi06 107.63(4) 2_665 5 ? Mn0H Bi04 Bi08 107.88(4) 2_665 6_655 ? Mn0H Bi04 Bi09 107.85(3) 2_665 2_665 ? Mn0H Bi04 Bi09 107.82(3) 2_665 1_565 ? Mn0H Bi04 Mn0D 59.75(6) 2_665 5 ? Mn0H Bi04 Mn0D 59.67(6) 2_665 6_655 ? Mn0H Bi04 Mn0F 59.73(15) 2_665 2_665 ? Mn0H Bi04 Mn0G 59.92(15) 2_665 2_665 ? Mn0B Bi05 Mn0A 96.16(9) 5 . ? Mn0B Bi05 Mn0A 129.8(2) 5 11_554 ? Mn0C Bi05 Mn0A 96.17(13) 5 . ? Mn0C Bi05 Mn0A 61.23(7) 5 11_554 ? Mn0C Bi05 Mn0A 61.33(13) 11 . ? Mn0C Bi05 Mn0A 95.66(13) 11 11_554 ? Mn0C Bi05 Mn0B 129.70(7) 11 5 ? Mn0C Bi05 Mn0B 95.37(12) 5 5 ? Mn0E Bi05 Mn0A 130.01(8) 15 . ? Mn0E Bi05 Mn0A 96.07(13) 15 11_554 ? Mn0E Bi05 Mn0B 63.22(13) 15 5 ? Mn0E Bi05 Mn0C 128.8(2) 15 5 ? Mn0E Bi05 Mn0C 96.04(8) 15 11 ? Bi04 Bi06 Bi02 65.021(18) 5_544 2_665 ? Mn0A Bi06 Bi02 102.54(11) 5_554 2_665 ? Mn0A Bi06 Bi04 102.75(5) 5_554 5_544 ? Mn0B Bi06 Bi02 160.18(9) . 2_665 ? Mn0B Bi06 Bi04 101.04(5) . 5_544 ? Mn0B Bi06 Mn0A 94.09(9) . 5_554 ? Mn0C Bi06 Bi02 100.46(8) 5 2_665 ? Mn0C Bi06 Bi04 160.03(5) 5 5_544 ? Mn0C Bi06 Mn0A 93.57(11) 5 5_554 ? Mn0C Bi06 Mn0B 89.06(12) 5 . ? Mn0D Bi06 Bi02 101.89(6) . 2_665 ? Mn0D Bi06 Bi04 53.94(6) . 5_544 ? Mn0D Bi06 Mn0A 132.36(8) . 5_554 ? Mn0D Bi06 Mn0B 58.49(10) . . ? Mn0D Bi06 Mn0C 121.11(15) . 5 ? Mn0G Bi06 Bi02 53.88(12) . 2_665 ? Mn0G Bi06 Bi04 101.75(5) . 5_544 ? Mn0G Bi06 Mn0A 132.08(14) . 5_554 ? Mn0G Bi06 Mn0B 120.53(16) . . ? Mn0G Bi06 Mn0C 58.38(7) . 5 ? Mn0G Bi06 Mn0D 95.21(14) . . ? Mn0I Bi06 Bi02 112.39(6) . 2_665 ? Mn0I Bi06 Bi04 112.29(7) . 5_544 ? Mn0I Bi06 Mn0A 138.17(11) . 5_554 ? Mn0I Bi06 Mn0B 58.10(10) . . ? Mn0I Bi06 Mn0C 58.81(15) . 5 ? Mn0I Bi06 Mn0D 62.30(8) . . ? Mn0I Bi06 Mn0G 62.44(16) . . ? Mn0C Bi07 Mn0B 96.72(13) . . ? Mn0D Bi07 Mn0B 60.89(7) . . ? Mn0D Bi07 Mn0C 128.79(14) . . ? Mn0E Bi07 Mn0B 97.72(12) 5_554 . ? Mn0E Bi07 Mn0C 97.17(8) 5_554 . ? Mn0E Bi07 Mn0D 129.10(14) 5_554 . ? Mn0F Bi07 Mn0B 129.78(17) 6_654 . ? Mn0F Bi07 Mn0C 128.72(8) 6_654 . ? Mn0F Bi07 Mn0D 96.22(8) 6_654 . ? Mn0F Bi07 Mn0E 60.96(14) 6_654 5_554 ? Mn0G Bi07 Mn0B 128.10(17) 5_544 . ? Mn0G Bi07 Mn0C 60.42(14) 5_544 . ? Mn0G Bi07 Mn0D 96.13(9) 5_544 . ? Mn0G Bi07 Mn0E 128.84(8) 5_544 5_554 ? Mn0G Bi07 Mn0F 96.14(10) 5_544 6_654 ? Mn0H Bi07 Mn0B 120.07(6) 6_654 . ? Mn0H Bi07 Mn0C 119.69(11) 6_654 . ? Mn0H Bi07 Mn0D 59.19(6) 6_654 . ? Mn0H Bi07 Mn0E 120.19(10) 6_654 5_554 ? Mn0H Bi07 Mn0F 59.23(8) 6_654 6_654 ? Mn0H Bi07 Mn0G 59.27(8) 6_654 5_544 ? Bi04 Bi08 Bi02 65.333(18) 6_654 2_655 ? Mn0A Bi08 Bi02 102.70(12) 5_544 2_655 ? Mn0A Bi08 Bi04 102.81(5) 5_544 6_654 ? Mn0B Bi08 Bi02 160.91(9) . 2_655 ? Mn0B Bi08 Bi04 101.01(5) . 6_654 ? Mn0B Bi08 Mn0A 93.13(9) . 5_544 ? Mn0D Bi08 Bi02 102.37(6) . 2_655 ? Mn0D Bi08 Bi04 54.13(6) . 6_654 ? Mn0D Bi08 Mn0A 132.14(8) . 5_544 ? Mn0D Bi08 Mn0B 58.66(11) . . ? Mn0E Bi08 Bi02 101.67(8) . 2_655 ? Mn0E Bi08 Bi04 160.96(5) . 6_654 ? Mn0E Bi08 Mn0A 93.42(11) . 5_544 ? Mn0E Bi08 Mn0B 87.80(12) . . ? Mn0E Bi08 Mn0D 120.22(15) . . ? Mn0F Bi08 Bi02 54.04(12) 2_655 2_655 ? Mn0F Bi08 Bi04 102.18(5) 2_655 6_654 ? Mn0F Bi08 Mn0A 132.08(14) 2_655 5_544 ? Mn0F Bi08 Mn0B 121.05(15) 2_655 . ? Mn0F Bi08 Mn0D 95.52(14) 2_655 . ? Mn0F Bi08 Mn0E 59.05(7) 2_655 . ? Mn0I Bi08 Bi02 112.82(6) . 2_655 ? Mn0I Bi08 Bi04 112.38(7) . 6_654 ? Mn0I Bi08 Mn0A 137.63(12) . 5_544 ? Mn0I Bi08 Mn0B 58.35(10) . . ? Mn0I Bi08 Mn0D 62.10(8) . . ? Mn0I Bi08 Mn0E 58.15(15) . . ? Mn0I Bi08 Mn0F 62.73(16) . 2_655 ? Mn0A Bi09 Bi04 102.66(8) . 2_665 ? Mn0A Bi09 Bi04 102.53(9) . 1_545 ? Mn0C Bi09 Bi04 100.44(13) 5 2_665 ? Mn0C Bi09 Bi04 160.07(8) 5 1_545 ? Mn0C Bi09 Mn0A 93.92(12) 5 . ? Mn0E Bi09 Bi04 160.67(8) . 2_665 ? Mn0E Bi09 Bi04 101.41(13) . 1_545 ? Mn0E Bi09 Mn0A 93.67(11) . . ? Mn0E Bi09 Mn0C 88.53(8) . 5 ? Mn0F Bi09 Bi04 102.06(8) 2_655 2_665 ? Mn0F Bi09 Bi04 53.92(5) 2_655 1_545 ? Mn0F Bi09 Mn0A 131.97(17) 2_655 . ? Mn0F Bi09 Mn0C 120.96(9) 2_655 5 ? Mn0F Bi09 Mn0E 58.85(13) 2_655 . ? Mn0G Bi09 Bi04 54.00(5) . 2_665 ? Mn0G Bi09 Bi04 102.08(8) . 1_545 ? Mn0G Bi09 Mn0A 132.28(17) . . ? Mn0G Bi09 Mn0C 58.12(13) . 5 ? Mn0G Bi09 Mn0E 120.37(9) . . ? Mn0G Bi09 Mn0F 95.43(10) . 2_655 ? Mn0I Bi09 Bi04 112.49(8) . 1_545 ? Mn0I Bi09 Bi04 112.43(8) . 2_665 ? Mn0I Bi09 Mn0A 138.03(8) . . ? Mn0I Bi09 Mn0C 58.45(11) . 5 ? Mn0I Bi09 Mn0E 58.07(10) . . ? Mn0I Bi09 Mn0F 62.51(11) . 2_655 ? Mn0I Bi09 Mn0G 62.33(11) . . ? Bi05 Mn0A Bi03 97.97(7) . . ? Bi05 Mn0A Bi03 98.06(14) 15_545 . ? Bi06 Mn0A Bi03 87.4(2) 5_545 . ? Bi06 Mn0A Bi05 171.84(16) 5_545 . ? Bi06 Mn0A Bi05 87.66(11) 5_545 15_545 ? Bi08 Mn0A Bi03 171.90(17) 5 . ? Bi08 Mn0A Bi05 87.37(11) 5 15_545 ? Bi08 Mn0A Bi05 87.2(2) 5 . ? Bi08 Mn0A Bi06 86.81(7) 5 5_545 ? Bi09 Mn0A Bi03 87.48(11) . . ? Bi09 Mn0A Bi05 87.32(11) . . ? Bi09 Mn0A Bi05 171.96(9) . 15_545 ? Bi09 Mn0A Bi06 86.79(11) . 5_545 ? Bi09 Mn0A Bi08 86.53(10) . 5 ? Mn0C Mn0A Bi03 60.28(13) 11 . ? Mn0C Mn0A Bi05 60.92(6) 11 15_545 ? Mn0C Mn0A Bi05 60.41(13) 11 . ? Mn0C Mn0A Bi06 127.8(2) 11 5_545 ? Mn0C Mn0A Bi08 127.8(2) 11 5 ? Mn0C Mn0A Bi09 127.11(7) 11 . ? Bi05 Mn0B Bi03 95.51(14) 5_544 11_554 ? Bi05 Mn0B Bi03 94.38(7) 5_544 5_554 ? Bi06 Mn0B Bi03 81.91(19) . 5_554 ? Bi06 Mn0B Bi03 87.97(12) . 11_554 ? Bi06 Mn0B Bi05 175.14(15) . 5_544 ? Bi07 Mn0B Bi03 178.11(17) . 11_554 ? Bi07 Mn0B Bi03 83.17(10) . 5_554 ? Bi07 Mn0B Bi05 84.20(10) . 5_544 ? Bi07 Mn0B Bi06 92.21(13) . . ? Bi08 Mn0B Bi03 175.88(12) . 5_554 ? Bi08 Mn0B Bi03 88.53(12) . 11_554 ? Bi08 Mn0B Bi05 83.13(19) . 5_544 ? Bi08 Mn0B Bi06 100.39(7) . . ? Bi08 Mn0B Bi07 93.28(12) . . ? Mn0D Mn0B Bi03 120.63(19) . 5_554 ? Mn0D Mn0B Bi03 122.36(7) . 11_554 ? Mn0D Mn0B Bi05 121.99(19) . 5_544 ? Mn0D Mn0B Bi06 58.18(10) . . ? Mn0D Mn0B Bi07 59.19(6) . . ? Mn0D Mn0B Bi08 58.65(9) . . ? Mn0E Mn0B Bi03 59.27(5) 11_554 11_554 ? Mn0E Mn0B Bi03 56.89(12) 11_554 5_554 ? Mn0E Mn0B Bi05 58.82(12) 11_554 5_544 ? Mn0E Mn0B Bi06 120.8(2) 11_554 . ? Mn0E Mn0B Bi07 119.13(7) 11_554 . ? Mn0E Mn0B Bi08 123.8(2) 11_554 . ? Mn0E Mn0B Mn0D 177.5(2) 11_554 . ? Mn0I Mn0B Bi03 61.44(7) . 11_554 ? Mn0I Mn0B Bi03 128.7(2) . 5_554 ? Mn0I Mn0B Bi05 130.2(2) . 5_544 ? Mn0I Mn0B Bi06 54.60(11) . . ? Mn0I Mn0B Bi07 120.11(10) . . ? Mn0I Mn0B Bi08 55.02(11) . . ? Mn0I Mn0B Mn0D 60.92(8) . . ? Mn0I Mn0B Mn0E 120.69(9) . 11_554 ? Bi05 Mn0C Bi03 94.76(13) 5_544 15_544 ? Bi05 Mn0C Bi03 95.27(7) 15_544 15_544 ? Bi06 Mn0C Bi03 87.94(10) 5_544 15_544 ? Bi06 Mn0C Bi05 176.1(3) 5_544 5_544 ? Bi06 Mn0C Bi05 82.80(11) 5_544 15_544 ? Bi07 Mn0C Bi03 178.00(14) . 15_544 ? Bi07 Mn0C Bi05 83.6(2) . 15_544 ? Bi07 Mn0C Bi05 83.65(11) . 5_544 ? Bi07 Mn0C Bi06 93.59(14) . 5_544 ? Bi09 Mn0C Bi03 87.6(2) 5_544 15_544 ? Bi09 Mn0C Bi05 82.26(10) 5_544 5_544 ? Bi09 Mn0C Bi05 175.63(15) 5_544 15_544 ? Bi09 Mn0C Bi06 100.65(13) 5_544 5_544 ? Bi09 Mn0C Bi07 93.41(6) 5_544 . ? Mn0A Mn0C Bi03 58.37(13) 15_544 15_544 ? Mn0A Mn0C Bi05 58.27(13) 15_544 15_544 ? Mn0A Mn0C Bi05 57.85(5) 15_544 5_544 ? Mn0A Mn0C Bi06 121.83(7) 15_544 5_544 ? Mn0A Mn0C Bi07 119.7(2) 15_544 . ? Mn0A Mn0C Bi09 121.10(19) 15_544 5_544 ? Mn0G Mn0C Bi03 122.1(2) 5_544 15_544 ? Mn0G Mn0C Bi05 121.46(7) 5_544 5_544 ? Mn0G Mn0C Bi05 122.0(2) 5_544 15_544 ? Mn0G Mn0C Bi06 58.84(6) 5_544 5_544 ? Mn0G Mn0C Bi07 59.88(15) 5_544 . ? Mn0G Mn0C Bi09 58.62(14) 5_544 5_544 ? Mn0G Mn0C Mn0A 179.30(8) 5_544 15_544 ? Mn0I Mn0C Bi03 60.86(15) 5_544 15_544 ? Mn0I Mn0C Bi05 128.9(2) 5_544 5_544 ? Mn0I Mn0C Bi05 129.51(7) 5_544 15_544 ? Mn0I Mn0C Bi06 54.88(8) 5_544 5_544 ? Mn0I Mn0C Bi07 121.11(11) 5_544 . ? Mn0I Mn0C Bi09 54.83(13) 5_544 5_544 ? Mn0I Mn0C Mn0A 119.2(2) 5_544 15_544 ? Mn0I Mn0C Mn0G 61.23(16) 5_544 5_544 ? Bi04 Mn0D Bi01 93.98(8) 5_544 2_655 ? Bi04 Mn0D Bi01 93.85(9) 6_654 2_655 ? Bi06 Mn0D Bi01 83.92(7) . 2_655 ? Bi06 Mn0D Bi04 74.27(9) . 5_544 ? Bi06 Mn0D Bi04 177.51(9) . 6_654 ? Bi07 Mn0D Bi01 179.65(10) . 2_655 ? Bi07 Mn0D Bi04 86.38(7) . 6_654 ? Bi07 Mn0D Bi04 86.21(7) . 5_544 ? Bi07 Mn0D Bi06 95.86(10) . . ? Bi08 Mn0D Bi01 83.54(7) . 2_655 ? Bi08 Mn0D Bi04 177.07(10) . 5_544 ? Bi08 Mn0D Bi04 73.83(9) . 6_654 ? Bi08 Mn0D Bi06 106.95(7) . . ? Bi08 Mn0D Bi07 96.28(9) . . ? Mn0B Mn0D Bi01 119.74(7) . 2_655 ? Mn0B Mn0D Bi04 120.08(15) . 5_544 ? Mn0B Mn0D Bi04 118.91(15) . 6_654 ? Mn0B Mn0D Bi06 63.33(14) . . ? Mn0B Mn0D Bi07 59.92(6) . . ? Mn0B Mn0D Bi08 62.69(14) . . ? Mn0D Mn0D Bi01 59.60(4) 2_655 2_655 ? Mn0D Mn0D Bi04 60.89(11) 2_655 5_544 ? Mn0D Mn0D Bi04 60.68(12) 2_655 6_654 ? Mn0D Mn0D Bi06 117.06(17) 2_655 . ? Mn0D Mn0D Bi07 120.75(5) 2_655 . ? Mn0D Mn0D Bi08 116.34(18) 2_655 . ? Mn0D Mn0D Mn0B 178.99(18) 2_655 . ? Mn0H Mn0D Bi01 118.90(9) 6_654 2_655 ? Mn0H Mn0D Bi04 55.66(5) 6_654 6_654 ? Mn0H Mn0D Bi04 55.73(5) 6_654 5_544 ? Mn0H Mn0D Bi06 124.58(12) 6_654 . ? Mn0H Mn0D Bi07 61.45(4) 6_654 . ? Mn0H Mn0D Bi08 124.23(12) 6_654 . ? Mn0H Mn0D Mn0B 121.36(7) 6_654 . ? Mn0I Mn0D Bi01 61.95(6) . 2_655 ? Mn0I Mn0D Bi04 124.43(14) . 6_654 ? Mn0I Mn0D Bi04 124.65(14) . 5_544 ? Mn0I Mn0D Bi06 55.38(9) . . ? Mn0I Mn0D Bi07 117.70(10) . . ? Mn0I Mn0D Bi08 55.44(9) . . ? Mn0I Mn0D Mn0B 57.79(8) . . ? Mn0I Mn0D Mn0H 179.14(11) . 6_654 ? Bi05 Mn0E Bi03 95.67(7) 11_544 11_554 ? Bi05 Mn0E Bi03 93.77(13) 11_544 . ? Bi07 Mn0E Bi03 82.95(11) 5_545 . ? Bi07 Mn0E Bi03 178.07(16) 5_545 11_554 ? Bi07 Mn0E Bi05 83.1(2) 5_545 11_544 ? Bi08 Mn0E Bi03 89.03(10) . 11_554 ? Bi08 Mn0E Bi03 174.4(3) . . ? Bi08 Mn0E Bi05 82.69(11) . 11_544 ? Bi08 Mn0E Bi07 92.26(13) . 5_545 ? Bi09 Mn0E Bi03 88.9(2) . 11_554 ? Bi09 Mn0E Bi03 82.64(9) . . ? Bi09 Mn0E Bi05 174.50(18) . 11_544 ? Bi09 Mn0E Bi07 92.32(6) . 5_545 ? Bi09 Mn0E Bi08 100.56(12) . . ? Mn0B Mn0E Bi03 59.66(13) 15_545 11_554 ? Mn0B Mn0E Bi03 57.52(5) 15_545 . ? Mn0B Mn0E Bi05 57.96(12) 15_545 11_544 ? Mn0B Mn0E Bi07 118.41(19) 15_545 5_545 ? Mn0B Mn0E Bi08 123.14(7) 15_545 . ? Mn0B Mn0E Bi09 122.50(18) 15_545 . ? Mn0F Mn0E Bi03 120.82(7) 2_655 . ? Mn0F Mn0E Bi03 123.2(2) 2_655 11_554 ? Mn0F Mn0E Bi05 120.7(2) 2_655 11_544 ? Mn0F Mn0E Bi07 58.74(14) 2_655 5_545 ? Mn0F Mn0E Bi08 58.24(5) 2_655 . ? Mn0F Mn0E Bi09 58.49(14) 2_655 . ? Mn0F Mn0E Mn0B 177.1(2) 2_655 15_545 ? Mn0I Mn0E Bi03 130.0(2) . . ? Mn0I Mn0E Bi03 61.87(15) . 11_554 ? Mn0I Mn0E Bi05 129.99(7) . 11_544 ? Mn0I Mn0E Bi07 120.06(11) . 5_545 ? Mn0I Mn0E Bi08 55.11(8) . . ? Mn0I Mn0E Bi09 55.10(12) . . ? Mn0I Mn0E Mn0B 121.5(2) . 15_545 ? Mn0I Mn0E Mn0F 61.32(16) . 2_655 ? Bi02 Mn0F Bi01 94.22(6) . . ? Bi04 Mn0F Bi01 93.78(15) 2_665 . ? Bi04 Mn0F Bi02 104.95(14) 2_665 . ? Bi07 Mn0F Bi01 179.3(2) 6_655 . ? Bi07 Mn0F Bi02 86.4(2) 6_655 . ? Bi07 Mn0F Bi04 86.31(10) 6_655 2_665 ? Bi08 Mn0F Bi01 83.90(10) 2_655 . ? Bi08 Mn0F Bi02 74.09(10) 2_655 . ? Bi08 Mn0F Bi04 177.39(14) 2_655 2_665 ? Bi08 Mn0F Bi07 96.02(15) 2_655 6_655 ? Bi09 Mn0F Bi01 83.5(2) 2_655 . ? Bi09 Mn0F Bi02 177.4(2) 2_655 . ? Bi09 Mn0F Bi04 74.08(10) 2_655 2_665 ? Bi09 Mn0F Bi07 95.87(7) 2_655 6_655 ? Bi09 Mn0F Bi08 106.77(16) 2_655 2_655 ? Mn0E Mn0F Bi01 119.1(2) 2_655 . ? Mn0E Mn0F Bi02 119.7(2) 2_655 . ? Mn0E Mn0F Bi04 119.64(8) 2_655 2_665 ? Mn0E Mn0F Bi07 60.30(13) 2_655 6_655 ? Mn0E Mn0F Bi08 62.72(6) 2_655 2_655 ? Mn0E Mn0F Bi09 62.66(13) 2_655 2_655 ? Mn0G Mn0F Bi01 59.5(2) . . ? Mn0G Mn0F Bi02 60.94(19) . . ? Mn0G Mn0F Bi04 60.93(6) . 2_665 ? Mn0G Mn0F Bi07 121.1(3) . 6_655 ? Mn0G Mn0F Bi08 116.69(8) . 2_655 ? Mn0G Mn0F Bi09 116.7(3) . 2_655 ? Mn0G Mn0F Mn0E 178.6(4) . 2_655 ? Mn0H Mn0F Bi01 119.08(9) . . ? Mn0H Mn0F Bi02 55.77(13) . . ? Mn0H Mn0F Bi04 55.74(7) . 2_665 ? Mn0H Mn0F Bi07 61.53(15) . 6_655 ? Mn0H Mn0F Bi08 124.5(2) . 2_655 ? Mn0H Mn0F Bi09 124.43(6) . 2_655 ? Mn0H Mn0F Mn0E 121.8(2) . 2_655 ? Mn0H Mn0F Mn0G 59.6(2) . . ? Mn0I Mn0F Bi01 61.81(16) 2_655 . ? Mn0I Mn0F Bi02 124.55(7) 2_655 . ? Mn0I Mn0F Bi04 124.4(3) 2_655 2_665 ? Mn0I Mn0F Bi07 117.58(11) 2_655 6_655 ? Mn0I Mn0F Bi08 55.40(9) 2_655 2_655 ? Mn0I Mn0F Bi09 55.30(14) 2_655 2_655 ? Mn0I Mn0F Mn0E 57.28(14) 2_655 2_655 ? Mn0I Mn0F Mn0G 121.3(3) 2_655 . ? Mn0I Mn0F Mn0H 179.11(17) 2_655 . ? Bi02 Mn0G Bi01 94.18(6) 2_665 2_655 ? Bi04 Mn0G Bi01 93.81(15) 2_665 2_655 ? Bi04 Mn0G Bi02 104.65(14) 2_665 2_665 ? Bi06 Mn0G Bi01 84.07(10) . 2_655 ? Bi06 Mn0G Bi02 74.37(10) . 2_665 ? Bi06 Mn0G Bi04 177.57(13) . 2_665 ? Bi07 Mn0G Bi01 179.9(2) 5 2_655 ? Bi07 Mn0G Bi02 86.0(2) 5 2_665 ? Bi07 Mn0G Bi04 86.18(10) 5 2_665 ? Bi07 Mn0G Bi06 95.94(15) 5 . ? Bi09 Mn0G Bi01 83.7(2) . 2_655 ? Bi09 Mn0G Bi02 177.4(2) . 2_665 ? Bi09 Mn0G Bi04 74.15(10) . 2_665 ? Bi09 Mn0G Bi06 106.74(16) . . ? Bi09 Mn0G Bi07 96.19(6) . 5 ? Mn0C Mn0G Bi01 120.2(2) 5 2_655 ? Mn0C Mn0G Bi02 119.2(2) 5 2_665 ? Mn0C Mn0G Bi04 119.47(7) 5 2_665 ? Mn0C Mn0G Bi06 62.78(6) 5 . ? Mn0C Mn0G Bi07 59.70(14) 5 5 ? Mn0C Mn0G Bi09 63.25(14) 5 . ? Mn0F Mn0G Bi01 59.7(2) . 2_655 ? Mn0F Mn0G Bi02 60.68(19) . 2_665 ? Mn0F Mn0G Bi04 60.77(6) . 2_665 ? Mn0F Mn0G Bi06 116.98(8) . . ? Mn0F Mn0G Bi07 120.4(3) . 5 ? Mn0F Mn0G Bi09 116.9(3) . . ? Mn0F Mn0G Mn0C 179.76(7) . 5 ? Mn0H Mn0G Bi01 118.93(8) 2_665 2_655 ? Mn0H Mn0G Bi02 55.58(13) 2_665 2_665 ? Mn0H Mn0G Bi04 55.59(7) 2_665 2_665 ? Mn0H Mn0G Bi06 124.5(2) 2_665 . ? Mn0H Mn0G Bi07 61.18(15) 2_665 5 ? Mn0H Mn0G Bi09 124.35(6) 2_665 . ? Mn0H Mn0G Mn0C 120.9(2) 2_665 5 ? Mn0H Mn0G Mn0F 59.2(2) 2_665 . ? Mn0I Mn0G Bi01 62.00(16) . 2_655 ? Mn0I Mn0G Bi02 124.67(7) . 2_665 ? Mn0I Mn0G Bi04 124.7(3) . 2_665 ? Mn0I Mn0G Bi06 55.27(9) . . ? Mn0I Mn0G Bi07 117.89(11) . 5 ? Mn0I Mn0G Bi09 55.45(14) . . ? Mn0I Mn0G Mn0C 58.19(15) . 5 ? Mn0I Mn0G Mn0F 121.7(3) . . ? Mn0I Mn0G Mn0H 179.07(18) . 2_665 ? Bi04 Mn0H Bi02 119.93(3) 2_665 . ? Bi04 Mn0H Bi02 119.93(3) . . ? Bi04 Mn0H Bi04 120.13(6) 2_665 . ? Bi07 Mn0H Bi02 89.93(3) 6_655 . ? Bi07 Mn0H Bi02 89.93(3) 5 . ? Bi07 Mn0H Bi04 90.19(4) 5 2_665 ? Bi07 Mn0H Bi04 89.88(4) 6_655 2_665 ? Bi07 Mn0H Bi04 89.88(4) 5 . ? Bi07 Mn0H Bi04 90.19(4) 6_655 . ? Bi07 Mn0H Bi07 179.87(6) 6_655 5 ? Mn0D Mn0H Bi02 149.30(5) 5 . ? Mn0D Mn0H Bi02 149.30(5) 6_655 . ? Mn0D Mn0H Bi04 64.67(8) 5 2_665 ? Mn0D Mn0H Bi04 64.52(8) 6_655 2_665 ? Mn0D Mn0H Bi04 64.52(8) 5 . ? Mn0D Mn0H Bi04 64.67(8) 6_655 . ? Mn0D Mn0H Bi07 120.77(7) 5 6_655 ? Mn0D Mn0H Bi07 59.36(5) 6_655 6_655 ? Mn0D Mn0H Bi07 59.36(5) 5 5 ? Mn0D Mn0H Bi07 120.77(7) 6_655 5 ? Mn0D Mn0H Mn0D 61.41(10) 6_655 5 ? Mn0F Mn0H Bi02 64.42(7) . . ? Mn0F Mn0H Bi02 64.42(7) 2_665 . ? Mn0F Mn0H Bi04 64.53(10) 2_665 . ? Mn0F Mn0H Bi04 149.43(9) 2_665 2_665 ? Mn0F Mn0H Bi04 64.53(10) . 2_665 ? Mn0F Mn0H Bi04 149.43(9) . . ? Mn0F Mn0H Bi07 120.69(10) . 5 ? Mn0F Mn0H Bi07 120.69(10) 2_665 6_655 ? Mn0F Mn0H Bi07 59.24(10) 2_665 5 ? Mn0F Mn0H Bi07 59.24(10) . 6_655 ? Mn0F Mn0H Mn0D 96.35(9) 2_665 5 ? Mn0F Mn0H Mn0D 129.19(13) . 5 ? Mn0F Mn0H Mn0D 96.35(9) . 6_655 ? Mn0F Mn0H Mn0D 129.19(13) 2_665 6_655 ? Mn0F Mn0H Mn0F 128.84(15) 2_665 . ? Mn0G Mn0H Bi02 64.46(7) . . ? Mn0G Mn0H Bi02 64.46(7) 2_665 . ? Mn0G Mn0H Bi04 149.43(8) 2_665 2_665 ? Mn0G Mn0H Bi04 149.43(8) . . ? Mn0G Mn0H Bi04 64.49(10) 2_665 . ? Mn0G Mn0H Bi04 64.49(10) . 2_665 ? Mn0G Mn0H Bi07 120.38(10) 2_665 5 ? Mn0G Mn0H Bi07 120.38(10) . 6_655 ? Mn0G Mn0H Bi07 59.55(10) . 5 ? Mn0G Mn0H Bi07 59.55(10) 2_665 6_655 ? Mn0G Mn0H Mn0D 129.01(12) 2_665 5 ? Mn0G Mn0H Mn0D 96.43(8) . 5 ? Mn0G Mn0H Mn0D 129.01(12) . 6_655 ? Mn0G Mn0H Mn0D 96.43(8) 2_665 6_655 ? Mn0G Mn0H Mn0F 61.14(9) 2_665 2_665 ? Mn0G Mn0H Mn0F 61.14(9) . . ? Mn0G Mn0H Mn0F 96.34(10) 2_665 . ? Mn0G Mn0H Mn0F 96.34(10) . 2_665 ? Mn0G Mn0H Mn0G 128.92(14) . 2_665 ? Bi03 Mn0I Bi01 179.59(10) 11_554 2_655 ? Bi06 Mn0I Bi01 85.80(10) . 2_655 ? Bi06 Mn0I Bi03 94.56(11) . 11_554 ? Bi08 Mn0I Bi01 85.46(9) . 2_655 ? Bi08 Mn0I Bi03 94.54(11) . 11_554 ? Bi08 Mn0I Bi06 119.77(6) . . ? Bi09 Mn0I Bi01 85.25(7) . 2_655 ? Bi09 Mn0I Bi03 94.40(8) . 11_554 ? Bi09 Mn0I Bi06 119.37(14) . . ? Bi09 Mn0I Bi08 119.03(14) . . ? Mn0B Mn0I Bi01 120.01(9) . 2_655 ? Mn0B Mn0I Bi03 60.35(7) . 11_554 ? Mn0B Mn0I Bi06 67.30(15) . . ? Mn0B Mn0I Bi08 66.63(15) . . ? Mn0B Mn0I Bi09 154.74(13) . . ? Mn0C Mn0I Bi01 118.95(15) 5 2_655 ? Mn0C Mn0I Bi03 61.06(11) 5 11_554 ? Mn0C Mn0I Bi06 66.31(14) 5 . ? Mn0C Mn0I Bi08 155.59(15) 5 . ? Mn0C Mn0I Bi09 66.71(10) 5 . ? Mn0C Mn0I Mn0B 98.29(16) 5 . ? Mn0D Mn0I Bi01 58.72(7) . 2_655 ? Mn0D Mn0I Bi03 121.63(8) . 11_554 ? Mn0D Mn0I Bi06 62.32(9) . . ? Mn0D Mn0I Bi08 62.46(9) . . ? Mn0D Mn0I Bi09 143.97(13) . . ? Mn0D Mn0I Mn0B 61.29(8) . . ? Mn0D Mn0I Mn0C 128.62(18) . 5 ? Mn0E Mn0I Bi01 119.80(14) . 2_655 ? Mn0E Mn0I Bi03 59.84(11) . 11_554 ? Mn0E Mn0I Bi06 154.40(15) . . ? Mn0E Mn0I Bi08 66.73(14) . . ? Mn0E Mn0I Bi09 66.82(9) . . ? Mn0E Mn0I Mn0B 96.98(17) . . ? Mn0E Mn0I Mn0C 97.91(11) . 5 ? Mn0E Mn0I Mn0D 129.16(18) . . ? Mn0F Mn0I Bi01 58.40(10) 2_655 2_655 ? Mn0F Mn0I Bi03 121.24(16) 2_655 11_554 ? Mn0F Mn0I Bi06 144.20(15) 2_655 . ? Mn0F Mn0I Bi08 61.87(13) 2_655 . ? Mn0F Mn0I Bi09 62.19(10) 2_655 . ? Mn0F Mn0I Mn0B 128.5(2) 2_655 . ? Mn0F Mn0I Mn0C 128.89(10) 2_655 5 ? Mn0F Mn0I Mn0D 95.24(12) 2_655 . ? Mn0F Mn0I Mn0E 61.40(15) 2_655 . ? Mn0G Mn0I Bi01 58.37(10) . 2_655 ? Mn0G Mn0I Bi03 121.63(16) . 11_554 ? Mn0G Mn0I Bi06 62.29(13) . . ? Mn0G Mn0I Bi08 143.83(15) . . ? Mn0G Mn0I Bi09 62.22(10) . . ? Mn0G Mn0I Mn0B 129.6(2) . . ? Mn0G Mn0I Mn0C 60.58(15) . 5 ? Mn0G Mn0I Mn0D 95.14(13) . . ? Mn0G Mn0I Mn0E 129.01(10) . . ? Mn0G Mn0I Mn0F 95.18(12) . 2_655 ? loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 2 0 -0.2 0.6 0 2 0 0 0.3 0 -2 0 0.3 0.7 0 -2 0 0 0.3 0 4 0 9999 554.44 0 -6 0 3.7 2.9 0 6 0 2.2 2.7 0 -8 0 4163.98 235.98 0 -10 0 3.1 7 0 2 2 574.14 35.3 0 -2 2 645.14 34.4 0 2 -2 681.93 34.3 0 -2 -2 530.05 36.7 0 -4 -2 1.5 1.2 0 4 -2 -0.7 1.1 0 -4 -2 -1.9 2.1 0 4 -2 0.7 0.6 0 -4 2 -0.8 1.3 0 4 2 1.9 1.9 0 -6 2 268.47 18 0 6 -2 264.97 16.3 0 6 2 251.97 18.4 0 6 -2 310.17 17.8 0 -6 -2 286.17 19.1 0 -8 -2 4.2 4.6 0 -8 2 -2.9 4.6 0 -10 2 59.19 10.2 0 -10 -2 73.49 10.5 0 2 4 2.5 1.4 0 -2 4 3 0.6 0 2 -4 3 0.6 0 -4 -4 505.65 30.5 0 4 4 529.95 30.7 0 4 -4 486.35 28.6 0 -4 4 486.85 28.9 0 -6 4 3.5 2.4 0 -6 -4 5.7 3.8 0 6 4 4 3.7 0 -6 -4 1.5 2.4 0 6 -4 -0.1 1.8 0 8 -4 227.88 14.7 0 -8 -4 225.58 14.5 0 -8 -4 252.07 17.7 0 -8 4 246.88 17.7 0 -10 4 7.9 7.7 0 2 6 8829.82 489.75 0 4 -6 1.4 0.9 0 4 6 4.1 2.7 0 -4 6 1.3 1.2 0 -6 6 5442.16 290.77 0 6 -6 5038.4 289.17 0 6 -6 5179.98 289.87 0 8 -6 2.5 2.3 0 -8 6 -0.3 4.5 0 -8 -6 5.6 4 0 -10 6 1971.5 111.29 0 10 -6 1841.62 107.29 0 2 8 1.8 1.7 0 -2 8 2.7 0.8 0 4 -8 271.57 16.5 0 4 8 308.57 19.3 0 -4 8 278.17 16.8 0 -6 8 0 2.4 0 6 -8 0.1 1.7 0 8 -8 68.29 6 0 2 10 253.67 17.1 0 -2 10 290.17 16 0 -4 10 5.7 1.6 0 4 10 0.8 4.1 0 4 -10 4.7 1.4 0 6 -10 217.88 14 0 -6 10 235.18 14.9 0 -8 10 5.4 5.1 0 8 -10 4.7 3.1 0 -2 12 0.7 1.3 0 2 12 -0.3 3 0 -4 12 4128.89 229.48 0 6 -12 0.5 2.5 0 -6 12 1.8 2.9 0 -8 12 1856.11 109.89 0 8 -12 1991.8 108.39 0 0 14 8.7 2.2 0 -2 14 215.68 12.2 0 2 14 164.68 14.2 0 -4 14 4.7 2.3 0 -6 14 65.29 7 0 0 16 44.1 4.7 0 -2 16 3.6 2.1 0 0 18 3.6 3 1 -1 1 0.7 0.2 -1 1 1 -0.4 0.5 -1 -1 -1 1.1 0.6 1 1 -1 0.9 0.2 1 -1 -1 0 0.6 -1 1 -1 0.8 0.2 1 1 1 0.1 0.6 -1 -1 1 0.5 0.2 -1 -3 -1 109.69 9.1 -1 -3 -1 129.19 8.1 1 -3 1 128.99 8.4 1 3 -1 148.99 7.7 1 3 -1 142.69 8.5 1 -3 -1 132.99 8.1 -1 -3 1 124.29 8.6 -1 3 -1 149.09 7.8 1 3 1 112.99 8.9 -1 3 -1 149.19 8.4 1 -3 -1 115.29 8.9 -1 5 1 90.19 7.5 1 -5 1 89.69 7.2 -1 -5 -1 83.99 8 1 5 -1 89.29 7 1 5 -1 86.19 5.9 1 -5 -1 84.59 7.8 -1 -5 1 89.29 7.6 1 5 1 86.59 7.6 -1 5 -1 98.19 7 -1 5 -1 87.59 6 1 -5 -1 97.59 5.9 -1 -7 -1 219.98 16.1 1 7 -1 215.78 15.3 1 -7 1 219.28 15.6 -1 -7 1 212.48 15.9 -1 7 -1 203.58 15 1 -7 -1 201.68 15.8 -1 -9 -1 133.29 13.1 1 -9 1 106.79 12.7 1 -9 -1 122.59 12.9 -1 -9 1 108.59 13 1 1 -3 4.8 0.5 1 -1 3 6 0.6 -1 1 3 3.5 1 -1 -1 3 5.1 0.5 -1 1 -3 4.1 0.6 1 -3 3 10.7 1.5 -1 -3 -3 7.1 2.4 -1 3 3 7.1 2.3 1 3 -3 8.6 1.2 -1 3 -3 9.6 1.2 1 -3 -3 7.8 2.5 1 3 3 10.9 2.3 -1 -3 3 9.3 1.6 1 -5 3 21.8 3.2 -1 5 3 15 3.4 1 5 -3 23.4 2.8 -1 -5 -3 19.7 4.3 1 5 -3 20.6 2.1 -1 -5 -3 19.4 3.1 -1 -5 3 18.2 3.2 1 -5 -3 20.3 2.8 -1 5 -3 19.5 2.1 -1 5 -3 20.5 2.6 1 5 3 21.6 3.9 1 -5 -3 14.7 3.7 -1 -7 -3 23.3 2.8 1 7 -3 15.7 4 1 -7 3 23.6 4.8 -1 -7 -3 23.7 5.1 1 7 -3 18 2.8 1 -7 -3 18.1 5.2 1 -7 -3 25.7 3.1 -1 -7 3 21.5 4.6 -1 7 -3 24.3 3.2 -1 7 -3 13.4 3.6 -1 -9 -3 22.8 6.1 1 -9 3 24.5 6.8 1 -9 -3 14.9 5.9 -1 -9 3 19.5 6.6 1 -1 5 138.39 8.1 1 3 -5 6.9 1.1 -1 3 5 5.6 2.2 1 -3 5 5.3 1.1 -1 -3 5 6.1 1.2 -1 3 -5 5.5 0.9 1 3 5 3.4 2.2 1 5 -5 239.28 15 1 5 -5 251.77 15.5 1 -5 5 247.78 16 1 5 5 316.97 18.5 -1 -5 5 252.17 16.1 -1 5 -5 247.08 15.1 -1 5 -5 258.67 15.6 1 -5 -5 298.87 18 1 -7 5 18.8 4.3 -1 -7 -5 25.9 3.6 1 7 -5 14.1 2.3 1 7 -5 16.2 3.2 1 -7 -5 21.4 3.9 -1 7 -5 13.2 3.2 1 -7 -5 15.9 4.4 -1 -7 5 15.1 4.2 -1 7 -5 15.1 2.5 1 9 -5 191.98 13.3 1 -9 5 211.18 17 -1 -9 5 186.18 17.2 -1 9 -5 203.38 13.3 1 -1 7 6.8 1.2 -1 3 7 95.29 7.8 1 3 -7 93.89 5.7 1 -3 7 92.19 5.9 1 3 7 89.29 7.7 -1 -3 7 86.69 5.9 1 5 -7 126.09 8.1 -1 5 7 137.49 11.1 1 -5 7 120.19 8.6 1 5 7 127.29 10.9 -1 5 -7 129.69 8.2 -1 -5 7 122.99 8.7 -1 -7 -7 210.68 13.4 1 -7 7 183.88 13.2 1 7 -7 182.38 11.3 1 7 -7 181.88 12.1 -1 7 -7 166.28 12 -1 -7 7 186.58 13.5 -1 7 -7 179.28 11.5 1 -9 7 146.19 13.8 1 9 -7 137.19 9.8 -1 -9 7 123.39 13.9 -1 9 -7 138.09 10 1 -1 9 17.2 2.1 -1 -1 9 20.6 2 1 -3 9 78.39 5.1 -1 3 9 65.09 7 1 3 9 61.39 6.8 -1 -3 9 73.49 4.9 -1 5 9 24.8 6.7 1 -5 9 21.9 3.2 1 5 -9 19.6 2.6 -1 -5 9 20.1 3.1 -1 5 -9 22.7 2.7 1 7 -9 107.29 7.4 1 7 -9 95.69 7.6 1 -7 9 98.89 8.8 -1 7 -9 105.79 7.4 -1 7 -9 85.49 7.6 -1 -7 9 94.19 9 1 9 -9 28.2 4.3 1 -9 9 28.3 7.2 -1 9 -9 26.2 4.3 -1 -9 9 26.1 7.4 1 -1 11 127.49 8 -1 -1 11 122.19 7.9 -1 3 11 213.48 14.7 1 -3 11 202.28 12.3 -1 -3 11 206.68 12.2 1 3 11 184.48 14.3 1 -5 11 35.9 4.1 1 5 -11 38.7 3.9 -1 -5 11 37.8 4.2 -1 5 -11 34 4 1 7 -11 187.18 13.4 1 -7 11 208.58 13.9 -1 7 -11 167.08 13.6 -1 7 -11 210.78 13.1 -1 -7 11 193.38 13.9 1 -1 13 11.9 2.3 -1 1 13 17.3 3.2 -1 -1 13 15.2 2.2 -1 3 13 22 6 1 -3 13 43.4 3.9 -1 -3 13 37.1 3.7 1 -5 13 107.59 7.9 -1 -5 13 102.49 7.8 1 -7 13 105.69 9.6 -1 -7 13 104.29 9.8 1 -1 15 94.99 6.8 -1 1 15 78.39 8.6 -1 -1 15 96.49 6.7 1 -3 15 20 3.1 -1 -3 15 21.1 2.9 1 -5 15 175.58 11.9 1 -1 17 119.29 8.3 -1 1 17 117.89 8.7 -1 -1 17 104.59 8.1 1 1 17 114.59 8.8 2 2 0 3 0.9 2 -2 0 4.3 1 2 -2 0 4 0.7 2 2 0 2.8 0.5 -2 2 0 2.6 0.5 -2 -2 0 2.3 1 -2 2 0 3.9 0.8 2 4 0 2 1.8 -2 4 0 -0.3 0.9 2 -4 0 -0.4 1.4 2 -4 0 0.4 0.7 -2 -4 0 -2.2 1.8 -2 4 0 0.5 1.4 -2 6 0 69.99 7 2 6 0 65.19 7.5 2 -6 0 90.59 7.9 -2 -6 0 83.29 8.2 -2 -8 0 2.7 4.7 2 -10 0 271.37 22.6 -2 -10 0 303.77 22.8 2 2 -2 -0.2 0.4 -2 2 2 0.4 1.1 2 -2 2 -0.6 0.4 2 -2 -2 -1.4 1.5 2 2 2 -2.6 1.1 -2 2 -2 -0.2 0.4 2 4 -2 7.5 1.5 -2 4 2 7.4 2.4 -2 -4 -2 6 1.6 -2 -4 -2 6.7 2.7 2 -4 2 5.6 1.6 -2 4 -2 5.8 1.1 2 -4 -2 3.3 1.4 -2 4 -2 8 1.4 2 -4 -2 4.7 2.2 -2 -4 2 6.8 2 2 4 2 1.9 2.4 2 6 -2 -0.9 1.2 -2 6 2 -2.4 3.4 2 -6 2 -0.5 2.1 -2 -6 -2 4.3 3.3 2 6 -2 -3 2.4 2 -6 -2 2.4 3.2 2 6 2 -3.1 3.5 -2 -6 2 0.2 2.5 -2 6 -2 0.4 1.4 2 -6 -2 -1.2 1.6 -2 6 -2 2.8 2.3 2 -8 2 60.69 8.6 -2 -8 -2 67.69 8.8 -2 -8 2 52.19 8.1 2 -8 -2 54.89 8.2 -2 -10 -2 6.2 5.8 2 -10 2 7 7.1 2 -10 -2 -7.3 6.3 -2 -10 2 3.8 7.1 2 2 -4 205.68 12.1 -2 2 4 200.98 13.5 2 -2 4 207.28 12.3 -2 2 -4 212.38 12.3 -2 -2 4 238.08 12.5 2 -4 4 0.7 1.2 -2 4 4 2.8 2.4 2 4 -4 -0.3 0.9 2 4 4 4.1 2.5 -2 4 -4 -0.4 0.8 -2 -4 4 0.3 1.3 -2 4 -4 0.4 0.9 2 -4 -4 -0.4 2.5 2 6 -4 165.58 11.4 -2 -6 -4 196.48 11.6 -2 -6 -4 191.78 13.4 2 6 -4 162.08 10.3 -2 6 4 166.78 13.2 2 -6 4 163.98 11.9 -2 -6 4 183.18 12.4 2 6 4 169.78 13.6 2 -6 -4 186.08 11.8 2 -6 -4 171.18 13.6 -2 6 -4 171.28 11.3 -2 6 -4 163.58 10.5 2 8 -4 3.1 2.2 2 -8 4 6 4.3 2 -8 -4 -3 2.5 -2 8 -4 -1.1 2.3 2 -8 -4 2.6 4.5 -2 -8 4 3.3 5.1 2 -10 4 164.08 16.6 -2 -10 4 131.89 16.2 2 -10 -4 140.39 14.5 -2 2 6 0.8 1.7 2 -2 6 0.8 0.6 2 2 -6 0.8 0.5 2 2 6 0.9 1.3 -2 -2 6 0.3 0.5 -2 2 -6 0.8 0.5 -2 4 6 18.4 3.7 2 -4 6 13.3 2.1 2 4 -6 15.6 1.8 -2 -4 6 15.6 2.4 -2 4 -6 17.6 1.9 2 4 6 26.9 4.2 2 6 -6 -1.6 1.7 2 -6 6 -2.3 2.1 -2 6 -6 -0.1 1.8 -2 -6 6 -2.1 2.5 -2 6 -6 1.5 1.3 -2 -8 -6 124.89 9.7 2 8 -6 113.39 8.2 2 -8 6 119.39 11.1 2 -8 -6 117.79 10.1 -2 -8 6 128.59 11.8 -2 8 -6 115.69 8.4 2 -10 6 -3 7.9 -2 10 -6 0.8 6.6 -2 -10 6 -14 7.7 -2 2 8 121.89 9.2 2 -2 8 134.99 8 -2 -2 8 131.59 7.9 -2 4 8 -2.7 3.5 2 -4 8 -2.3 1.1 2 4 -8 0.1 0.9 -2 4 -8 -0.3 1.1 2 4 8 -1.6 3.3 -2 -4 8 0.3 1.2 2 6 -8 18.7 2.9 2 -6 8 16.7 3.4 -2 6 -8 21.8 3.4 -2 -6 8 21.5 3.9 -2 6 -8 22 3.2 2 8 -8 -0.4 2.3 2 -8 8 -1.1 4.3 -2 8 -8 1 2.4 -2 -8 8 -1.4 5 2 -2 10 -0.1 1 -2 2 10 1.6 2.5 2 2 10 -1.9 1.9 -2 -2 10 0.2 1 -2 4 10 343.67 21.4 2 -4 10 317.57 19 2 4 -10 318.57 18.6 2 4 10 292.37 21.3 -2 -4 10 315.17 18.9 -2 4 -10 331.97 18.8 2 -6 10 4.1 2.7 2 6 -10 3.9 2 -2 -6 10 -1 2.8 -2 6 -10 1.1 2.2 2 8 -10 192.08 12.5 2 -8 10 191.18 15.2 -2 8 -10 189.98 12.7 -2 -8 10 181.48 15.2 -2 2 12 5.6 3.5 2 -2 12 14.3 2.1 2 2 12 8.4 3 -2 -2 12 11.1 1.8 -2 -4 12 3.1 1.8 2 -6 12 18.6 3.7 2 6 -12 19 3.3 -2 6 -12 18.5 3.6 -2 -6 12 21.3 4 2 8 -12 7.2 3.8 2 -8 12 9.5 5.5 -2 8 -12 6.9 7.5 2 0 14 260.37 16 -2 0 14 259.17 15.8 -2 2 14 1.3 4.7 2 -2 14 1.1 1.7 -2 -2 14 -2.2 1.5 2 2 14 5.4 4.3 2 -4 14 160.98 10.7 -2 -4 14 161.98 10.5 2 -6 14 3.9 3.4 -2 0 16 -4.1 4.4 -2 0 16 0.1 2.1 2 0 16 -0.8 2.3 2 -2 16 274.07 17 -2 -2 16 285.27 16.8 2 -4 16 -0.3 2.9 2 0 18 12.6 3.2 -2 0 18 18 4.1 -3 1 1 0.3 0.3 3 1 -1 0.2 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4 -2 -4 1.1 1.7 4 -4 4 49.6 4 4 4 -4 45.9 4 -4 4 4 45.8 5.3 -4 4 -4 52.69 3.6 -4 4 -4 51.09 3.8 -4 -4 4 50.89 4.4 4 4 4 60.99 6.1 4 -4 -4 50.69 6 -4 -6 -4 1.7 2.2 4 -6 4 1.4 2 -4 6 4 -0.1 3.4 4 6 -4 0.2 2 4 6 4 -6.1 3.8 4 -6 -4 0.5 3.4 -4 6 -4 -1.8 1.2 -4 6 -4 3.5 2 -4 -6 4 1.2 2.8 4 -6 -4 2.9 2.7 4 -8 4 67.89 8.4 4 8 -4 76.29 6 -4 8 -4 74.89 6.3 4 -8 -4 69.89 9.9 4 -8 -4 61.49 6.3 -4 -8 4 67.99 10 4 -10 4 -1.2 7.9 4 -10 -4 2 5.9 -4 -10 4 7.6 7.7 4 2 -6 0.6 0.4 4 -2 6 1.8 0.7 -4 2 6 1.7 1.7 -4 2 -6 0.7 0.6 -4 -2 6 2 0.6 -4 4 6 -1.2 2.8 4 4 -6 -0.4 0.9 4 -4 6 0 1 4 -4 -6 0.4 2.3 4 4 6 1.7 3 -4 4 -6 -0.6 0.9 -4 -4 6 -1.4 1.3 4 6 -6 24.3 3.3 4 -6 6 23.7 3.6 4 -6 -6 24 4.7 -4 6 -6 24.8 2.9 4 -6 -6 35.1 5.4 -4 6 -6 14.9 2.8 -4 -6 6 19.6 3.9 4 -8 6 2 3.8 -4 -8 -6 -3.1 3.7 4 8 -6 2.9 2.1 -4 8 -6 3.2 2.3 4 -8 -6 -0.3 4.4 4 -8 -6 -6 4.3 -4 -8 6 -3.7 5 4 -10 6 58.19 10.3 -4 10 -6 63.29 8 -4 -10 6 73.29 11.1 4 -2 8 0.9 0.8 -4 2 8 1.5 2.3 -4 -2 8 0 0.7 -4 4 8 57.39 6.4 4 -4 8 44.6 3.9 4 4 -8 43.1 3.6 4 4 8 39.9 5.6 -4 4 -8 44.5 3.6 -4 -4 8 49.3 3.9 4 -6 8 -2.4 2.2 4 6 -8 -1.6 1.6 -4 6 -8 2.6 1.7 -4 -6 8 -0.7 2.6 -4 6 -8 -2 2 4 8 -8 72.19 5.9 -4 8 -8 71.09 6.5 -4 -8 8 72.49 9.9 4 -2 10 52.89 4 -4 2 10 47.8 5.7 -4 -2 10 50.59 3.6 -4 4 10 3.3 3.9 4 -4 10 2.3 1.6 4 4 10 2.8 4.2 -4 -4 10 3.5 1.6 -4 4 -10 2.9 1.5 4 6 -10 73.69 5.6 4 -6 10 72.99 6.4 -4 6 -10 69.09 6 -4 -6 10 70.79 6.9 4 8 -10 7.5 2.9 4 -8 10 6.2 4.6 -4 -8 10 -5.5 5.6 -4 8 -10 3.2 3.2 4 0 12 17.2 2.6 4 -2 12 3.3 1.5 -4 2 12 -3.9 3.5 -4 -2 12 1.3 1.3 4 -4 12 34.7 3.8 -4 -4 12 31 3.5 4 -6 12 4.1 2.7 4 6 -12 -0.3 3.2 -4 6 -12 -1.3 3 -4 -6 12 -0.5 3.1 4 -8 12 58.89 8.2 -4 8 -12 84.29 8.2 -4 0 14 4.8 2.8 -4 0 14 1.5 1.7 4 0 14 -0.2 1.9 -4 2 14 64.39 8.4 4 -2 14 70.89 5.5 -4 -2 14 65.99 5 4 -4 14 1.5 2.3 -4 -4 14 2.6 2.1 4 -6 14 70.99 7 -4 0 16 56.79 5.5 4 0 16 72.89 6.1 4 -2 16 2.4 2.2 -4 -2 16 1.1 1.9 4 -4 16 69.39 6.4 4 0 18 3.4 3.2 5 -1 1 0 0.3 -5 1 1 0.1 0.3 5 -1 1 -0.1 0.2 5 1 -1 0.7 0.5 -5 1 -1 0.3 0.2 -5 1 -1 0.2 0.3 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107.99 10.4 -5 7 -3 113.29 7.6 -5 7 -3 89.89 8.4 5 -7 -3 111.69 8.1 5 -7 -3 107.19 10.7 5 -9 3 53.59 8.2 5 -9 -3 55.89 8.6 -5 -9 3 60.69 9.2 -5 1 5 13.9 2.2 5 -1 5 19.1 1.6 5 -3 5 6.1 1.3 -5 3 5 3.5 2.1 5 3 -5 5.5 0.9 5 3 5 2.3 2 5 -3 -5 4.7 2.5 -5 3 -5 4.8 1 -5 -3 5 5.9 1.2 5 -5 5 47.3 4.3 -5 5 5 51.79 6.1 5 5 -5 47.2 3.9 5 5 5 51.49 6.8 5 -5 -5 57.69 6.9 -5 -5 5 51.19 5.2 -5 5 -5 49.8 4.1 -5 5 -5 48.2 3.8 5 7 -5 20.8 3.5 5 -7 5 23.9 4.2 -5 -7 -5 18.9 3.3 -5 -7 5 28.6 5.6 -5 7 -5 17 3.2 5 -7 -5 26.7 5.8 -5 7 -5 18.4 2.8 5 -7 -5 29.8 4.3 5 9 -5 43.7 5.8 5 -9 5 38.8 7.1 -5 9 -5 47.3 6.1 -5 -9 5 31 8.5 5 -9 -5 55.29 7.9 5 -1 7 5.7 1.1 -5 1 7 4.1 1.6 -5 -1 7 5.2 0.8 5 -3 7 11.5 1.7 5 3 -7 12.4 1.3 -5 3 7 16 3.3 -5 3 -7 12 1.6 5 3 7 12 2.7 -5 5 7 2.4 3.6 5 5 -7 9 1.6 5 -5 7 7.6 2.1 -5 -5 7 8.3 2.4 -5 5 -7 11 2 5 5 7 12.9 4.2 5 -7 7 21.4 4.2 5 7 -7 18.8 3.2 -5 -7 7 16.9 4.6 -5 7 -7 13.5 3.3 -5 7 -7 19 3 5 -9 7 9.1 5.7 -5 9 -7 9 3.6 -5 -9 7 -0.3 6.8 5 -1 9 42.8 3.3 -5 1 9 32.8 4 -5 -1 9 40.6 2.9 5 -3 9 0 1.1 -5 3 9 2.7 2.8 -5 -3 9 0.9 1 5 3 9 -0.9 2.3 -5 5 9 107.29 10.6 5 5 -9 108.09 6.9 5 -5 9 107.29 7.6 -5 5 -9 111.19 7.3 -5 -5 9 101.19 7.8 5 7 -9 12.3 2.9 5 -7 9 10.8 3.6 -5 7 -9 18.1 3.1 -5 -7 9 9.3 4.4 5 -9 9 106.69 11.8 -5 -9 9 87.89 13.7 -5 1 11 5.6 2.5 5 -1 11 9.7 1.8 -5 -1 11 8.4 1.5 5 -3 11 24.2 3 -5 3 11 25.1 4.7 5 3 11 26 4.1 -5 -3 11 27.8 2.7 5 5 -11 31.1 3.3 5 -5 11 33 4.1 -5 5 -11 26.9 3.7 -5 -5 11 31.7 4.2 5 -7 11 45.3 6.1 -5 7 -11 39.5 5.8 -5 -7 11 40.5 6 5 -1 13 19.4 2.8 -5 1 13 22.8 4 -5 -1 13 18.2 2.5 -5 3 13 26.5 5.6 5 -3 13 29.8 3.6 -5 -3 13 32.1 3.3 5 -5 13 14.3 2.8 -5 -5 13 13.5 3.1 5 -7 13 26.9 5.2 -5 7 -13 39.6 5.6 -5 1 15 7.7 5 5 -1 15 18.2 2.9 -5 -1 15 11.9 2.3 5 -3 15 55.39 5.1 -5 -3 15 47 4.5 5 -5 15 11.2 3.2 -5 1 17 9.4 2.8 5 -1 17 3.7 2.7 5 1 17 12 3.2 -5 -1 17 9.2 3.2 5 -3 17 32.8 4.2 6 0 0 0 0.1 -6 0 0 -0.1 0.1 -6 0 0 0.1 0.2 6 0 0 0.1 0.2 6 2 0 6.4 1.7 6 -2 0 9.1 1.1 6 -2 0 7.2 1.2 -6 2 0 7.5 1 -6 2 0 6.8 1 6 -4 0 -0.3 0.9 -6 -4 0 4.5 2.1 6 -4 0 1.3 1.4 -6 4 0 -1.7 1.2 -6 4 0 0.9 0.9 6 4 0 -0.8 1.9 6 6 0 2.5 3.4 -6 6 0 4.5 2.7 -6 -6 0 -1.8 3 6 -6 0 4.7 2.5 -6 -8 0 -4.5 4.5 6 -8 0 2.3 3.9 6 -10 0 1.9 6.8 -6 -10 0 10.9 6.2 -6 0 2 1.2 0.2 6 -2 2 0.8 0.6 6 2 -2 -0.7 0.6 -6 2 2 0.1 0.7 6 -2 -2 0 1 -6 2 -2 -0.2 0.4 -6 2 -2 -0.2 0.3 -6 -4 -2 13.6 2 -6 4 2 18.4 3 6 4 -2 13.4 2.7 6 -4 2 16 2.2 6 4 2 13.2 2.9 6 -4 -2 11 2.1 6 -4 -2 16.6 3.3 -6 4 -2 13.6 1.9 -6 4 -2 12.4 1.7 -6 -4 2 12.1 3 -6 -6 -2 5.3 2.6 -6 6 2 -4.3 2.9 6 6 -2 0.2 1.3 6 -6 2 -0.9 1.9 6 6 -2 -0.3 2.6 6 6 2 2.1 3.6 -6 6 -2 3.3 1.5 6 -6 -2 -0.4 1.9 6 -6 -2 5.3 2.8 -6 -6 2 0.2 3.3 -6 6 -2 0.3 2.1 -6 -8 2 92.69 10.8 6 -8 -2 86.79 10.1 6 -8 -2 78.19 6.3 -6 8 -2 92.19 7.2 6 -10 2 -5.4 7 -6 -10 2 3.9 6.3 6 -10 -2 6 7.3 -6 0 4 0.2 0.7 6 2 -4 34.7 2.2 -6 2 4 30.4 3.3 6 -2 4 36.9 2.6 6 -2 -4 25.9 4.1 -6 -2 4 34.2 2.4 -6 2 -4 34.9 2.5 6 4 -4 0.1 0.9 -6 4 4 -2.9 1.9 6 -4 4 -0.6 1 -6 4 -4 0.6 0.9 6 4 4 1.1 2.6 6 -4 -4 0.4 2.6 -6 4 -4 0.2 0.9 -6 -4 4 -1.9 1.5 6 -6 4 7.6 2.4 -6 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4.7 5.5 12 -10 6 59.49 9.7 12 -10 -6 63.29 10.5 -12 10 -6 72.89 8.8 -12 0 8 46.8 3.8 12 0 8 51.69 4 12 -2 8 -1.6 1 -12 2 8 -0.6 1.9 -12 4 8 47.2 5.7 12 -4 8 48.9 4.1 12 -4 -8 58.49 6.8 -12 4 -8 45.6 4 12 4 8 37.9 5.7 12 6 -8 -0.8 1.6 12 -6 8 2.1 2 12 -6 -8 1.1 3.8 -12 -6 8 5 3.6 -12 6 -8 -0.8 2 12 -8 8 44.1 7.1 12 -8 -8 71.69 9.9 -12 -8 8 64.39 8.3 12 0 10 2.5 1.4 -12 0 10 1.4 1.9 -12 2 10 43 5.2 12 -2 10 45.1 4 -12 4 10 -3 3.4 12 -4 10 0.8 1.6 -12 4 -10 0.8 1.7 12 6 -10 47.2 4 12 -6 10 49.8 5.4 -12 -6 10 35.1 5.6 -12 6 -10 52.89 5.5 12 -8 10 -2.7 4 -12 8 -10 2.2 3.6 12 0 12 61.59 5.4 -12 0 12 65.99 5.8 -12 2 12 8.7 3.5 -12 4 12 77.89 8.2 12 -4 12 62.69 5.8 -12 6 -12 3.8 3.4 12 -8 12 69.89 9 -12 8 -12 92.49 9.5 -12 0 14 -1.5 3.5 -12 0 14 1.3 1.5 12 0 14 0.2 2.1 -12 2 14 61.19 7.6 12 -2 14 51.69 5.2 12 -4 14 1.8 2.6 12 -6 14 63.49 7 -12 6 -14 65.69 8.7 12 0 16 55.49 6 12 -2 16 2.8 3.3 12 -4 16 64.59 6.6 12 0 18 -1.4 3.2 12 2 18 66.79 8.1 13 1 -1 4.5 0.8 -13 1 1 4.4 0.8 13 -1 1 3.4 0.8 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10.1 54 0 2 64.89 6.6 54 -2 2 3.3 3.5 54 2 -2 5.9 3.2 -54 2 -2 -4.6 4.6 54 2 2 4.2 3.6 54 -2 -2 1.7 3.4 54 -4 2 40.3 6.4 54 4 -2 39.5 5.3 54 4 2 39.3 5.8 54 -4 -2 40.1 6.3 -54 4 -2 41.1 7.3 54 0 4 -3.2 3 54 0 -4 5.7 3.4 -54 0 -4 10 5 54 -2 4 19.2 4.4 -54 -2 -4 11.3 4.9 54 2 -4 13.7 3.4 54 2 4 14.3 4 54 -2 -4 5.6 4 -54 2 -4 22 5.9 54 0 6 64.09 7.8 -54 0 -6 67.19 9.4 -54 -2 -6 4.8 5.1 54 -2 6 5.3 4 -54 2 -6 1.5 5.4 54 2 6 1 4 54 -2 -6 -1.9 7.5 55 1 -1 18.5 4.1 55 -1 1 16.7 4.2 55 -1 -1 25.1 4.4 55 1 1 22.7 4.2 55 -3 1 7.7 3.7 55 3 -1 11.5 3.8 55 3 1 0.6 3.8 55 -3 -1 5.7 4.1 55 1 -3 22.7 4.1 -55 -1 -3 17.2 5.1 55 -1 3 19.4 4.2 55 1 3 21.3 4.5 55 -1 -3 24.4 4.5 -55 1 -3 23.6 5.6 55 -3 3 25.5 5.2 -55 3 -3 28 6.3 55 -3 -3 27.1 5.5 -55 -1 -5 3.2 4.8 55 -1 5 -0.5 3.6 -55 1 -5 4.9 5.7 55 1 5 9.8 4.4 55 -1 -5 6 4.1 -55 -1 -7 12 5.6 -55 1 -7 33.3 7 56 0 0 204.78 14.1 56 -2 0 1.3 3.7 56 2 0 -7.5 3.3 56 0 -2 3.5 3.4 56 0 2 1.7 3.4 56 -2 2 870.11 51.89 56 2 -2 871.01 53.89 56 2 2 907.51 51.89 56 -2 -2 916.11 51.99 56 0 -4 960.2 53.09 -56 0 -4 899.61 54.69 56 0 4 901.01 53.59 56 -2 4 7.1 4.1 56 -2 -4 1.7 4.5 -56 2 -4 -1.8 5.3 56 2 4 4.1 3.9 -56 0 -6 6.2 5.7 56 0 6 -1.6 4 57 1 -1 -0.9 3.4 57 -1 1 -2.8 3.5 57 -1 -1 2.2 3.7 57 1 1 4.8 3.6 57 -3 1 -5.3 3.8 57 3 -1 2.5 3.8 57 -3 -1 4.9 4.1 57 3 1 3 3.9 57 1 -3 9.3 3.6 57 -1 3 5.1 3.6 57 1 3 4.2 3.9 57 -1 -3 0.8 4 -57 1 -3 -3.5 5.3 -57 -1 -5 7.9 5.4 57 -1 5 5.1 4.4 57 -1 -5 1.6 6.2 -57 1 -5 2 5.8 57 1 5 5.8 4.1 58 0 0 -1.4 3.7 58 2 0 -4.4 3.5 58 -2 0 1.7 4 58 0 -2 9.9 4.1 58 0 2 -0.1 3.9 58 2 -2 -0.5 3.6 58 -2 2 -4.7 3.7 58 -2 -2 2 4.2 58 2 2 -7.3 3.8 58 0 4 3.2 3.9 -58 0 -4 3 5.7 59 1 -1 10.5 4.4 59 -1 1 3.9 3.9 59 -1 -1 -1 3.9 59 1 1 -0.7 3.9 _iucr_refine_fcf_details ; data_bimn_phase_check_0m _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/4,y+1/4,z+1/4 4 x+1/4,-y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 -x+1/4,y+3/4,z+3/4 8 x+1/4,-y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 -x+3/4,y+1/4,z+3/4 12 x+3/4,-y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 -x+3/4,y+3/4,z+1/4 16 x+3/4,-y+3/4,z+1/4 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_H-M_alt 'F d d 2' _space_group_name_Hall ' F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _symmetry_space_group_name_Hall ' F 2 -2d' _symmetry_Int_Tables_number 43 _cell_length_a 47.577(3) _cell_length_b 8.6499(6) _cell_length_c 14.957(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6155.3(7) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -59 -1 -1 26439.000 41733.100 54492.700 5.943 o -58 -2 -2 2602.260 5784.060 24179.600 26.312 o -58 0 -2 24079.100 69881.400 28940.800 11.663 o -57 -3 -1 4527.770 28358.800 21627.700 25.296 o -57 -1 -5 7073.010 38667.100 32367.700 17.692 o -57 -1 -3 53550.900 25925.900 30858.100 15.757 o -57 -1 -1 24837.700 5726.990 24529.400 31.339 o -56 -2 -4 1283.770 747.335 27608.000 16.706 o -56 -2 -2 7914110.000 7860190.000 328624.000 0.077 o -56 0 -4 7849570.000 8149420.000 333164.000 0.074 o -55 -3 -3 262465.000 236448.000 35628.600 10.672 o -55 -3 -1 28504.800 75526.100 25109.700 23.271 o -55 -1 -7 142247.000 201045.000 89546.600 1.725 o -55 -1 -5 28002.500 42059.400 24151.700 26.208 o -55 -1 -3 213156.000 197140.000 20724.700 30.774 o -55 -1 -1 166568.000 184227.000 27546.700 17.087 o -54 -4 -2 342592.000 368568.000 32604.000 13.401 o -54 -2 -6 1680.350 16563.700 29339.300 17.793 o -54 -2 -4 115155.000 113698.000 23774.800 25.832 o -54 -2 -2 973.903 14540.900 22213.300 31.673 o -54 0 -6 529871.000 594154.000 83123.100 2.092 o -54 0 -2 535665.000 610386.000 92441.200 1.830 o -53 -3 -5 189711.000 262662.000 54782.500 5.433 o -53 -3 -3 218661.000 263002.000 26791.200 18.665 o -53 -3 -1 104137.000 104963.000 26050.700 21.355 o -53 -1 -7 179178.000 197346.000 34857.700 10.783 o -53 -1 -5 116827.000 108714.000 18415.500 43.282 o -53 -1 -3 144077.000 164449.000 20159.800 34.352 o -53 -1 -1 318290.000 330338.000 36018.300 9.639 o -52 -4 -4 2767790.000 2766000.000 130742.000 0.536 o -52 -4 -2 4370.730 9739.080 26145.800 23.057 o -52 -2 -8 2078.490 -12463.300 37200.400 11.414 o -52 -2 -6 1890360.000 2029100.000 83791.600 1.221 o -52 -2 -4 835.954 17074.800 15572.700 59.387 o -52 -2 -2 3511670.000 3555070.000 125333.000 0.450 o -52 0 -8 2795640.000 2797700.000 194534.000 0.307 o -52 0 -4 3497610.000 3645060.000 158309.000 0.349 o -51 -5 -3 92346.900 70743.700 34244.200 14.982 o -51 -5 -1 963105.000 952456.000 59133.100 3.074 o -51 -3 -7 950868.000 1018630.000 71137.500 2.302 o -51 -3 -5 91188.500 100064.000 24447.000 27.613 o -51 -3 -3 16998.600 23047.300 11486.300 49.318 o -51 -3 -1 93694.400 98543.500 39663.500 8.641 o -51 -1 -9 89258.100 53604.300 29791.500 13.877 o -51 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144283.000 129071.000 23239.800 25.546 o -49 -3 -1 92958.400 89106.600 18095.200 43.828 o -49 -1 -9 274627.000 265807.000 38586.800 9.274 o -49 -1 -7 17716.500 27033.400 22963.600 35.209 o -49 -1 -5 95740.200 83624.800 19037.300 41.002 o -49 -1 -3 238232.000 274961.000 22645.700 25.040 o -49 -1 -1 64727.000 64823.200 15976.800 62.605 o -48 -6 -2 6899380.000 6762160.000 259375.000 0.106 o -48 -4 -8 6989020.000 6773190.000 290156.000 0.094 o -48 -4 -6 3159.550 -2692.210 27806.300 19.882 o -48 -4 -4 9465320.000 9849590.000 321429.000 0.067 o -48 -4 -2 3551.520 -30294.200 21696.000 34.442 o -48 -2 -10 7489590.000 7499900.000 309884.000 0.090 o -48 -2 -8 1449.200 -27687.500 22086.300 32.256 o -48 -2 -6 8943580.000 8918780.000 297793.000 0.074 o -48 -2 -4 546.695 25164.100 13615.200 72.563 o -48 -2 -2 10866500.000 11883500.000 387367.000 0.044 o -48 0 -8 8943680.000 9408630.000 551551.000 0.034 o -48 0 -4 11609500.000 12404500.000 696491.000 0.023 o -47 -5 -7 153118.000 159849.000 37866.400 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542673.000 55195.600 4.046 o 54 0 6 516403.000 556843.000 67769.900 2.970 o 54 2 0 392419.000 456585.000 39356.700 8.413 o 54 2 2 925.786 32243.500 21613.700 31.203 o 54 2 4 115326.000 148021.000 25958.400 21.702 o 54 2 6 1646.360 27419.100 24620.000 24.567 o 54 4 0 5499.800 -3843.550 32872.400 13.979 o 54 4 2 295724.000 330584.000 35735.900 9.619 o 55 1 1 190976.000 184774.000 27500.500 20.453 o 55 1 3 212634.000 178053.000 26892.700 19.298 o 55 1 5 27408.200 35980.400 44812.400 7.407 o 55 3 1 29539.000 37239.800 31496.500 15.575 o 55 3 3 277342.000 227712.000 46435.300 6.954 o 56 0 0 2151880.000 1795100.000 123600.000 0.712 o 56 0 4 7902010.000 7916210.000 470838.000 0.049 o 56 2 0 13.307 -29378.600 38570.300 10.154 o 56 2 2 7869410.000 7779620.000 321015.000 0.079 o 56 2 4 1618.380 52472.800 26656.500 24.602 o 57 1 1 17191.700 7201.010 28911.200 13.609 o 57 1 3 53846.000 40996.500 23232.100 27.910 o 57 1 5 5059.060 42142.800 23142.300 21.831 o 57 3 1 6243.050 -11648.300 40153.500 11.414 o 58 0 2 41100.500 -1021.320 39831.400 12.916 o 58 2 0 6394.460 -13616.500 26736.200 21.131 o 58 2 2 2533.280 -51959.900 23023.600 27.973 o 59 1 1 20641.500 12795.900 22054.700 25.824 o ; _iucr_refine_instructions_details ; TITL bimn_phase_check_0m_a.res in Fdd2 REM Old TITL BiMN_phase_check_0m in Fddd REM SHELXT solution in Fdd2 REM R1 0.180, Rweak 0.001, Alpha 0.010, Orientation a'=c, b'=a, c'=b REM Flack x = 0.390 ( 0.018 ) from Parsons' quotients REM Formula found by SHELXT: Mn17 Bi16 REM BASF 0.342208 REM TWIN 1 0 0 0 1 0 0 0 -1 2 CELL 0.71073 47.5765 8.6499 14.957 90 90 90 ZERR 88 0.0031 0.0006 0.001 0 0 0 LATT -4 SYMM -X,-Y,+Z SYMM 0.25+X,0.25-Y,0.25+Z SYMM 0.25-X,0.25+Y,0.25+Z SFAC Bi Mn UNIT 128 133.83 L.S. 25 PLAN 7 TEMP -123.05 CONF list 4 MORE -1 fmap 2 53 ACTA EXTI 0.000003 BASF 0.34215 TWIN -1 0 0 0 -1 0 0 0 -1 2 WGHT 0.03794 0 FVAR 0.010681 REM REM REM Bi01 1 0.50000 0.00000 0.54379 10.50000 0.00335 0.00397 0.00140 = 0.00000 -0.00000 -0.00011 Bi02 1 0.50000 0.50000 0.52570 10.50000 0.00465 0.00491 0.00874 = 0.00000 -0.00000 -0.00058 Bi03 1 0.37476 -0.25135 0.79310 11.00000 0.00348 0.00182 0.00229 = -0.00036 0.00003 0.00054 Bi04 1 0.49999 0.77646 0.80219 11.00000 0.00469 0.00418 0.00521 = 0.00143 -0.00010 -0.00162 Bi05 1 0.37500 0.25057 0.79379 11.00000 10.00232 10.00232 = 10.00232 0.00000 0.00000 0.00000 Bi06 1 0.44114 0.27197 0.45230 11.00000 10.00677 10.00890 = 10.00578 -0.00312 -0.00134 -0.00030 Bi07 1 0.43799 0.00099 0.20989 11.00000 10.00391 10.00242 = 10.00065 -0.00045 -0.00073 0.00061 Bi08 1 0.44151 -0.27323 0.45272 11.00000 0.00723 0.00487 0.00566 = 0.00179 -0.00129 -0.00477 Bi09 1 0.44131 -0.00027 0.72489 11.00000 0.00509 0.00748 0.00858 = -0.00081 0.00202 -0.00037 Mn0A 2 0.40462 -0.00097 0.87700 11.00000 10.00506 10.00526 = 10.00075 0.00092 -0.00095 -0.00053 Mn0B 2 0.40727 -0.00326 0.37821 11.00000 10.00384 10.00572 = 10.00271 0.00066 0.00120 0.00357 Mn0C 2 0.40773 -0.25059 0.12566 11.00000 10.00549 10.00691 = 10.00553 -0.00485 0.00026 -0.00247 Mn0D 2 0.46904 0.00042 0.37594 11.00000 10.00344 10.00546 = 10.00277 0.00051 -0.00018 -0.00246 Mn0E 2 0.40718 -0.24530 0.62472 11.00000 10.00446 10.00481 = 10.00474 -0.00197 0.00193 -0.00089 Mn0F 2 0.53083 0.25170 0.62689 11.00000 10.00831 10.00839 = 10.00459 -0.00255 -0.00110 -0.00198 Mn0G 2 0.46907 0.25057 0.62668 11.00000 10.00257 10.00776 = 10.00439 -0.00145 0.00014 0.00074 Mn0H 2 0.50000 0.50000 0.71012 10.50000 10.00590 Mn0I 2 0.43683 -0.00005 0.54282 10.86443 10.00505 10.00449 = 10.00377 -0.00164 -0.00288 0.00225 HKLF 4 END Q2 1 0.36875 0.233333 0.8 11 0.05 3.9 Q1 1 0.44375 0.216667 0.47 11 0.05 4.29 Q3 1 0.375 -0.283333 0.79 11 0.05 3.44 Q4 1 0.5125 0.516667 0.51 11 0.05 3 Q5 1 0.51875 0.016667 0.51 11 0.05 2.84 REM The information below was added by Olex2. REM REM R1 = 0.0390 for 2094 Fo > 4sig(Fo) and 0.0610 for all 2835 data REM 83 parameters refined using 1 restraints REM Highest difference peak 4.2908, deepest hole -4.8726 REM Mean Shift 0.0001, Max Shift -0.0010. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0610 REM R1_gt = 0.0390 REM wR_ref = 0.1008 REM GOOF = 1.0246 REM Shift_max = -0.0010 REM Shift_mean = 0.0001 REM Reflections_all = 2835 REM Reflections_gt = 2094 REM Parameters = 83 REM Hole = -4.8726 REM Peak = 4.2908 REM Flack = 0.01(2) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.65785 2 0.34215 # start Validation Reply Form _vrf_PLAT972_bimn_phase_check_0m ; PROBLEM: Check Calcd Resid. Dens. 0.62Ang From Bi02 -5.86 eA-3 RESPONSE: all resid. dens. alerts from Bi absorption ; # end Validation Reply Form