data_MnBi_Co _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi1.06 Mn' _chemical_formula_weight 277.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 74 _space_group_name_H-M_alt 'I m m a' _space_group_name_Hall '-I 2b 2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y+1/2, z' 'x, -y, -z' '-x, y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1, -z+1/2' '-x, -y, -z' 'x, y-1/2, -z' '-x, y, z' 'x, -y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y, z+1/2' _cell_length_a 19.067(4) _cell_length_b 4.6071(10) _cell_length_c 11.583(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1017.4(4) _cell_formula_units_Z 20 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 472 _cell_measurement_theta_min 3.66 _cell_measurement_theta_max 24.81 _exptl_crystal_description plate _exptl_crystal_colour metallic _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 9.048 _exptl_crystal_F_000 2265 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.01 _exptl_absorpt_coefficient_mu 97.503 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.2003 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3985 _diffrn_reflns_av_unetI/netI 0.1031 _diffrn_reflns_av_R_equivalents 0.1182 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.057 _diffrn_reflns_theta_max 30.579 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.994 _reflns_number_total 893 _reflns_number_gt 556 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 893 _refine_ls_number_parameters 38 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1087 _refine_ls_R_factor_gt 0.0526 _refine_ls_wR_factor_ref 0.1099 _refine_ls_wR_factor_gt 0.0938 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0.5000 0.2500 0.87778(12) 0.0300(4) Uani 1 4 d S T P . . Bi2 Bi 0.36744(6) 0.7500 0.81026(9) 0.0292(3) Uani 1 2 d S T P . . Bi3 Bi 0.28119(6) 0.2500 0.60890(9) 0.0285(3) Uani 1 2 d S T P . . Bi4 Bi 0.5000 0.5000 0.5000 0.0275(15) Uani 0.317(5) 4 d S T . . . Mn1 Mn 0.5000 0.7500 0.7011(4) 0.0192(11) Uani 1 4 d S T P . . Mn2 Mn 0.3849(2) 0.7500 0.5661(3) 0.0192(8) Uani 1 2 d S T P . . Mn3 Mn 0.4277(2) 0.2500 0.6631(3) 0.0210(9) Uani 1 2 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi1 0.0411(10) 0.0281(8) 0.0207(7) 0.000 0.000 0.000 Bi2 0.0283(6) 0.0314(6) 0.0278(5) 0.000 0.0088(4) 0.000 Bi3 0.0233(6) 0.0327(6) 0.0295(5) 0.000 0.0059(4) 0.000 Bi4 0.026(3) 0.025(3) 0.032(3) -0.0042(18) 0.000 0.000 Mn1 0.019(3) 0.020(3) 0.018(2) 0.000 0.000 0.000 Mn2 0.018(2) 0.0193(18) 0.0201(18) 0.000 0.0008(15) 0.000 Mn3 0.021(2) 0.021(2) 0.0209(18) 0.000 0.0002(16) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Bi1 Mn3 2.843(4) . ? Bi1 Mn3 2.843(4) 2_655 ? Bi1 Mn1 3.081(3) 1_545 ? Bi1 Mn1 3.081(3) . ? Bi1 Bi2 3.5080(11) 1_545 ? Bi1 Bi2 3.5080(11) 2_665 ? Bi1 Bi2 3.5080(11) 2_655 ? Bi1 Bi2 3.5080(10) . ? Bi1 Bi1 3.650(2) 9_667 ? Bi1 Bi1 3.650(2) 9_657 ? Bi2 Mn1 2.826(2) . ? Bi2 Mn2 2.847(4) . ? Bi2 Mn3 3.087(3) . ? Bi2 Mn3 3.087(3) 1_565 ? Bi2 Bi1 3.5080(11) 1_565 ? Bi2 Bi3 3.6675(13) . ? Bi2 Bi3 3.6675(13) 1_565 ? Bi3 Mn2 2.832(4) 10_556 ? Bi3 Mn3 2.862(4) . ? Bi3 Mn2 3.076(3) 1_545 ? Bi3 Mn2 3.076(3) . ? Bi3 Bi3 3.4161(16) 10_556 ? Bi3 Bi3 3.4161(16) 10_566 ? Bi3 Bi3 3.478(2) 13_556 ? Bi3 Bi2 3.6675(13) 1_545 ? Bi4 Bi4 2.3035(5) 2_665 ? Bi4 Bi4 2.3036(5) 2_655 ? Bi4 Mn2 2.594(3) . ? Bi4 Mn2 2.594(3) 10_556 ? Bi4 Mn2 2.594(3) 2_665 ? Bi4 Mn2 2.594(3) 9_666 ? Bi4 Mn1 2.599(4) . ? Bi4 Mn1 2.599(4) 9_666 ? Bi4 Mn3 2.608(3) 10_566 ? Bi4 Mn3 2.608(3) 2_655 ? Bi4 Mn3 2.608(3) 9_666 ? Bi4 Mn3 2.608(3) . ? Mn1 Bi4 2.599(4) 2_665 ? Mn1 Mn2 2.694(5) . ? Mn1 Mn2 2.695(5) 2_665 ? Mn1 Mn3 2.721(2) . ? Mn1 Mn3 2.721(2) 2_665 ? Mn1 Mn3 2.721(2) 2_655 ? Mn1 Mn3 2.721(2) 1_565 ? Mn1 Bi2 2.826(2) 2_665 ? Mn1 Bi1 3.081(3) 1_565 ? Mn2 Bi4 2.594(3) 2_665 ? Mn2 Mn3 2.689(3) 1_565 ? Mn2 Mn3 2.689(3) . ? Mn2 Mn2 2.766(4) 10_556 ? Mn2 Mn2 2.766(4) 10_566 ? Mn2 Mn3 2.778(5) 10_566 ? Mn2 Bi3 2.832(4) 10_566 ? Mn2 Bi3 3.076(3) 1_565 ? Mn3 Bi4 2.608(3) 2_655 ? Mn3 Mn2 2.689(3) 1_545 ? Mn3 Mn1 2.721(2) 1_545 ? Mn3 Mn3 2.759(8) 2_655 ? Mn3 Mn2 2.778(5) 10_556 ? Mn3 Bi2 3.087(3) 1_545 ? 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 Mn3 Bi1 Mn3 58.04(15) . 2_655 ? Mn3 Bi1 Mn1 54.50(7) . 1_545 ? Mn3 Bi1 Mn1 54.50(7) 2_655 1_545 ? Mn3 Bi1 Mn1 54.50(7) . . ? Mn3 Bi1 Mn1 54.50(7) 2_655 . ? Mn1 Bi1 Mn1 96.78(14) 1_545 . ? Mn3 Bi1 Bi2 57.01(5) . 1_545 ? Mn3 Bi1 Bi2 98.89(7) 2_655 1_545 ? Mn1 Bi1 Bi2 50.28(3) 1_545 1_545 ? Mn1 Bi1 Bi2 110.05(5) . 1_545 ? Mn3 Bi1 Bi2 98.89(7) . 2_665 ? Mn3 Bi1 Bi2 57.01(5) 2_655 2_665 ? Mn1 Bi1 Bi2 110.05(5) 1_545 2_665 ? Mn1 Bi1 Bi2 50.28(3) . 2_665 ? Bi2 Bi1 Bi2 154.24(5) 1_545 2_665 ? Mn3 Bi1 Bi2 98.89(7) . 2_655 ? Mn3 Bi1 Bi2 57.01(5) 2_655 2_655 ? Mn1 Bi1 Bi2 50.28(3) 1_545 2_655 ? Mn1 Bi1 Bi2 110.05(5) . 2_655 ? Bi2 Bi1 Bi2 92.19(3) 1_545 2_655 ? Bi2 Bi1 Bi2 82.09(3) 2_665 2_655 ? Mn3 Bi1 Bi2 57.01(5) . . ? Mn3 Bi1 Bi2 98.89(7) 2_655 . ? Mn1 Bi1 Bi2 110.05(5) 1_545 . ? Mn1 Bi1 Bi2 50.28(3) . . ? Bi2 Bi1 Bi2 82.09(3) 1_545 . ? Bi2 Bi1 Bi2 92.19(3) 2_665 . ? Bi2 Bi1 Bi2 154.24(5) 2_655 . ? Mn3 Bi1 Bi1 132.71(4) . 9_667 ? Mn3 Bi1 Bi1 132.71(4) 2_655 9_667 ? Mn1 Bi1 Bi1 170.74(8) 1_545 9_667 ? Mn1 Bi1 Bi1 92.48(7) . 9_667 ? Bi2 Bi1 Bi1 125.97(3) 1_545 9_667 ? Bi2 Bi1 Bi1 76.025(19) 2_665 9_667 ? Bi2 Bi1 Bi1 125.97(3) 2_655 9_667 ? Bi2 Bi1 Bi1 76.025(19) . 9_667 ? Mn3 Bi1 Bi1 132.71(4) . 9_657 ? Mn3 Bi1 Bi1 132.71(4) 2_655 9_657 ? Mn1 Bi1 Bi1 92.48(7) 1_545 9_657 ? Mn1 Bi1 Bi1 170.75(8) . 9_657 ? Bi2 Bi1 Bi1 76.03(2) 1_545 9_657 ? Bi2 Bi1 Bi1 125.97(3) 2_665 9_657 ? Bi2 Bi1 Bi1 76.03(2) 2_655 9_657 ? Bi2 Bi1 Bi1 125.97(3) . 9_657 ? Bi1 Bi1 Bi1 78.27(6) 9_667 9_657 ? Mn1 Bi2 Mn2 56.71(12) . . ? Mn1 Bi2 Mn3 54.58(7) . . ? Mn2 Bi2 Mn3 53.72(7) . . ? Mn1 Bi2 Mn3 54.58(7) . 1_565 ? Mn2 Bi2 Mn3 53.72(7) . 1_565 ? Mn3 Bi2 Mn3 96.53(11) . 1_565 ? Mn1 Bi2 Bi1 57.00(6) . . ? Mn2 Bi2 Bi1 97.88(7) . . ? Mn3 Bi2 Bi1 50.58(7) . . ? Mn3 Bi2 Bi1 110.19(7) 1_565 . ? Mn1 Bi2 Bi1 57.00(6) . 1_565 ? Mn2 Bi2 Bi1 97.88(7) . 1_565 ? Mn3 Bi2 Bi1 110.19(7) . 1_565 ? Mn3 Bi2 Bi1 50.58(7) 1_565 1_565 ? Bi1 Bi2 Bi1 82.09(3) . 1_565 ? Mn1 Bi2 Bi3 96.70(7) . . ? Mn2 Bi2 Bi3 54.61(5) . . ? Mn3 Bi2 Bi3 49.23(7) . . ? Mn3 Bi2 Bi3 106.52(7) 1_565 . ? Bi1 Bi2 Bi3 93.00(3) . . ? Bi1 Bi2 Bi3 151.32(4) 1_565 . ? Mn1 Bi2 Bi3 96.70(7) . 1_565 ? Mn2 Bi2 Bi3 54.61(5) . 1_565 ? Mn3 Bi2 Bi3 106.53(7) . 1_565 ? Mn3 Bi2 Bi3 49.23(7) 1_565 1_565 ? Bi1 Bi2 Bi3 151.32(4) . 1_565 ? Bi1 Bi2 Bi3 93.00(3) 1_565 1_565 ? Bi3 Bi2 Bi3 77.82(3) . 1_565 ? Mn2 Bi3 Mn3 58.39(11) 10_556 . ? Mn2 Bi3 Mn2 55.65(9) 10_556 1_545 ? Mn3 Bi3 Mn2 53.71(7) . 1_545 ? Mn2 Bi3 Mn2 55.65(9) 10_556 . ? Mn3 Bi3 Mn2 53.71(7) . . ? Mn2 Bi3 Mn2 96.98(11) 1_545 . ? Mn2 Bi3 Bi3 58.09(5) 10_556 10_556 ? Mn3 Bi3 Bi3 99.33(5) . 10_556 ? Mn2 Bi3 Bi3 51.40(7) 1_545 10_556 ? Mn2 Bi3 Bi3 112.71(7) . 10_556 ? Mn2 Bi3 Bi3 58.09(5) 10_556 10_566 ? Mn3 Bi3 Bi3 99.33(5) . 10_566 ? Mn2 Bi3 Bi3 112.71(7) 1_545 10_566 ? Mn2 Bi3 Bi3 51.40(7) . 10_566 ? Bi3 Bi3 Bi3 84.80(5) 10_556 10_566 ? Mn2 Bi3 Bi3 155.70(9) 10_556 13_556 ? Mn3 Bi3 Bi3 97.32(9) . 13_556 ? Mn2 Bi3 Bi3 111.79(7) 1_545 13_556 ? Mn2 Bi3 Bi3 111.79(7) . 13_556 ? Bi3 Bi3 Bi3 133.94(2) 10_556 13_556 ? Bi3 Bi3 Bi3 133.94(2) 10_566 13_556 ? Mn2 Bi3 Bi2 98.17(7) 10_556 . ? Mn3 Bi3 Bi2 54.76(5) . . ? Mn2 Bi3 Bi2 106.53(7) 1_545 . ? Mn2 Bi3 Bi2 48.99(7) . . ? Bi3 Bi3 Bi2 153.27(2) 10_556 . ? Bi3 Bi3 Bi2 92.64(2) 10_566 . ? Bi3 Bi3 Bi2 63.62(3) 13_556 . ? Mn2 Bi3 Bi2 98.17(7) 10_556 1_545 ? Mn3 Bi3 Bi2 54.76(5) . 1_545 ? Mn2 Bi3 Bi2 48.99(7) 1_545 1_545 ? Mn2 Bi3 Bi2 106.53(7) . 1_545 ? Bi3 Bi3 Bi2 92.64(2) 10_556 1_545 ? Bi3 Bi3 Bi2 153.27(2) 10_566 1_545 ? Bi3 Bi3 Bi2 63.62(3) 13_556 1_545 ? Bi2 Bi3 Bi2 77.82(3) . 1_545 ? Bi4 Bi4 Bi4 180.0 2_665 2_655 ? Bi4 Bi4 Mn2 63.64(4) 2_665 . ? Bi4 Bi4 Mn2 116.36(4) 2_655 . ? Bi4 Bi4 Mn2 116.36(4) 2_665 10_556 ? Bi4 Bi4 Mn2 63.64(4) 2_655 10_556 ? Mn2 Bi4 Mn2 64.45(12) . 10_556 ? Bi4 Bi4 Mn2 63.64(4) 2_665 2_665 ? Bi4 Bi4 Mn2 116.36(4) 2_655 2_665 ? Mn2 Bi4 Mn2 115.55(12) . 2_665 ? Mn2 Bi4 Mn2 180.00(9) 10_556 2_665 ? Bi4 Bi4 Mn2 116.36(4) 2_665 9_666 ? Bi4 Bi4 Mn2 63.64(4) 2_655 9_666 ? Mn2 Bi4 Mn2 180.0 . 9_666 ? Mn2 Bi4 Mn2 115.55(12) 10_556 9_666 ? Mn2 Bi4 Mn2 64.45(12) 2_665 9_666 ? Bi4 Bi4 Mn1 63.69(5) 2_665 . ? Bi4 Bi4 Mn1 116.31(5) 2_655 . ? Mn2 Bi4 Mn1 62.52(8) . . ? Mn2 Bi4 Mn1 117.48(8) 10_556 . ? Mn2 Bi4 Mn1 62.52(8) 2_665 . ? Mn2 Bi4 Mn1 117.48(8) 9_666 . ? Bi4 Bi4 Mn1 116.31(5) 2_665 9_666 ? Bi4 Bi4 Mn1 63.69(5) 2_655 9_666 ? Mn2 Bi4 Mn1 117.48(8) . 9_666 ? Mn2 Bi4 Mn1 62.52(8) 10_556 9_666 ? Mn2 Bi4 Mn1 117.48(8) 2_665 9_666 ? Mn2 Bi4 Mn1 62.52(8) 9_666 9_666 ? Mn1 Bi4 Mn1 180.0 . 9_666 ? Bi4 Bi4 Mn3 63.79(4) 2_665 10_566 ? Bi4 Bi4 Mn3 116.21(4) 2_655 10_566 ? Mn2 Bi4 Mn3 64.55(11) . 10_566 ? Mn2 Bi4 Mn3 62.27(8) 10_556 10_566 ? Mn2 Bi4 Mn3 117.73(8) 2_665 10_566 ? Mn2 Bi4 Mn3 115.45(11) 9_666 10_566 ? Mn1 Bi4 Mn3 116.99(7) . 10_566 ? Mn1 Bi4 Mn3 63.01(7) 9_666 10_566 ? Bi4 Bi4 Mn3 116.21(4) 2_665 2_655 ? Bi4 Bi4 Mn3 63.79(4) 2_655 2_655 ? Mn2 Bi4 Mn3 115.45(11) . 2_655 ? Mn2 Bi4 Mn3 117.73(8) 10_556 2_655 ? Mn2 Bi4 Mn3 62.27(8) 2_665 2_655 ? Mn2 Bi4 Mn3 64.55(11) 9_666 2_655 ? Mn1 Bi4 Mn3 63.01(7) . 2_655 ? Mn1 Bi4 Mn3 116.99(7) 9_666 2_655 ? Mn3 Bi4 Mn3 180.0 10_566 2_655 ? Bi4 Bi4 Mn3 63.79(4) 2_665 9_666 ? Bi4 Bi4 Mn3 116.21(4) 2_655 9_666 ? Mn2 Bi4 Mn3 117.73(8) . 9_666 ? Mn2 Bi4 Mn3 115.45(11) 10_556 9_666 ? Mn2 Bi4 Mn3 64.55(11) 2_665 9_666 ? Mn2 Bi4 Mn3 62.27(8) 9_666 9_666 ? Mn1 Bi4 Mn3 116.99(7) . 9_666 ? Mn1 Bi4 Mn3 63.01(7) 9_666 9_666 ? Mn3 Bi4 Mn3 63.87(16) 10_566 9_666 ? Mn3 Bi4 Mn3 116.13(16) 2_655 9_666 ? Bi4 Bi4 Mn3 116.21(4) 2_665 . ? Bi4 Bi4 Mn3 63.79(4) 2_655 . ? Mn2 Bi4 Mn3 62.27(8) . . ? Mn2 Bi4 Mn3 64.55(11) 10_556 . ? Mn2 Bi4 Mn3 115.45(11) 2_665 . ? Mn2 Bi4 Mn3 117.73(8) 9_666 . ? Mn1 Bi4 Mn3 63.01(7) . . ? Mn1 Bi4 Mn3 116.99(7) 9_666 . ? Mn3 Bi4 Mn3 116.13(16) 10_566 . ? Mn3 Bi4 Mn3 63.87(16) 2_655 . ? Mn3 Bi4 Mn3 180.0 9_666 . ? Bi4 Mn1 Bi4 52.62(10) . 2_665 ? Bi4 Mn1 Mn2 58.65(11) . . ? Bi4 Mn1 Mn2 58.65(11) 2_665 . ? Bi4 Mn1 Mn2 58.65(11) . 2_665 ? Bi4 Mn1 Mn2 58.65(11) 2_665 2_665 ? Mn2 Mn1 Mn2 109.1(2) . 2_665 ? Bi4 Mn1 Mn3 58.65(9) . . ? Bi4 Mn1 Mn3 103.31(15) 2_665 . ? Mn2 Mn1 Mn3 59.55(8) . . ? Mn2 Mn1 Mn3 108.60(13) 2_665 . ? Bi4 Mn1 Mn3 103.31(15) . 2_665 ? Bi4 Mn1 Mn3 58.65(9) 2_665 2_665 ? Mn2 Mn1 Mn3 108.60(13) . 2_665 ? Mn2 Mn1 Mn3 59.55(8) 2_665 2_665 ? Mn3 Mn1 Mn3 161.4(2) . 2_665 ? Bi4 Mn1 Mn3 58.65(9) . 2_655 ? Bi4 Mn1 Mn3 103.31(15) 2_665 2_655 ? Mn2 Mn1 Mn3 108.60(13) . 2_655 ? Mn2 Mn1 Mn3 59.55(8) 2_665 2_655 ? Mn3 Mn1 Mn3 60.92(14) . 2_655 ? Mn3 Mn1 Mn3 115.70(15) 2_665 2_655 ? Bi4 Mn1 Mn3 103.31(15) . 1_565 ? Bi4 Mn1 Mn3 58.65(9) 2_665 1_565 ? Mn2 Mn1 Mn3 59.55(8) . 1_565 ? Mn2 Mn1 Mn3 108.60(13) 2_665 1_565 ? Mn3 Mn1 Mn3 115.70(15) . 1_565 ? Mn3 Mn1 Mn3 60.92(14) 2_665 1_565 ? Mn3 Mn1 Mn3 161.4(2) 2_655 1_565 ? Bi4 Mn1 Bi2 113.64(7) . 2_665 ? Bi4 Mn1 Bi2 113.64(7) 2_665 2_665 ? Mn2 Mn1 Bi2 171.09(19) . 2_665 ? Mn2 Mn1 Bi2 62.04(8) 2_665 2_665 ? Mn3 Mn1 Bi2 121.72(9) . 2_665 ? Mn3 Mn1 Bi2 67.60(8) 2_665 2_665 ? Mn3 Mn1 Bi2 67.60(8) 2_655 2_665 ? Mn3 Mn1 Bi2 121.72(9) 1_565 2_665 ? Bi4 Mn1 Bi2 113.64(7) . . ? Bi4 Mn1 Bi2 113.64(7) 2_665 . ? Mn2 Mn1 Bi2 62.04(8) . . ? Mn2 Mn1 Bi2 171.09(19) 2_665 . ? Mn3 Mn1 Bi2 67.60(8) . . ? Mn3 Mn1 Bi2 121.72(8) 2_665 . ? Mn3 Mn1 Bi2 121.72(9) 2_655 . ? Mn3 Mn1 Bi2 67.60(8) 1_565 . ? Bi2 Mn1 Bi2 126.86(18) 2_665 . ? Bi4 Mn1 Bi1 105.30(3) . . ? Bi4 Mn1 Bi1 157.92(11) 2_665 . ? Mn2 Mn1 Bi1 112.67(5) . . ? Mn2 Mn1 Bi1 112.67(5) 2_665 . ? Mn3 Mn1 Bi1 58.29(8) . . ? Mn3 Mn1 Bi1 137.77(15) 2_665 . ? Mn3 Mn1 Bi1 58.29(8) 2_655 . ? Mn3 Mn1 Bi1 137.77(15) 1_565 . ? Bi2 Mn1 Bi1 72.72(8) 2_665 . ? Bi2 Mn1 Bi1 72.72(8) . . ? Bi4 Mn1 Bi1 157.92(11) . 1_565 ? Bi4 Mn1 Bi1 105.30(3) 2_665 1_565 ? Mn2 Mn1 Bi1 112.67(5) . 1_565 ? Mn2 Mn1 Bi1 112.67(5) 2_665 1_565 ? Mn3 Mn1 Bi1 137.77(14) . 1_565 ? Mn3 Mn1 Bi1 58.29(8) 2_665 1_565 ? Mn3 Mn1 Bi1 137.77(14) 2_655 1_565 ? Mn3 Mn1 Bi1 58.29(8) 1_565 1_565 ? Bi2 Mn1 Bi1 72.72(8) 2_665 1_565 ? Bi2 Mn1 Bi1 72.72(8) . 1_565 ? Bi1 Mn1 Bi1 96.78(14) . 1_565 ? Bi4 Mn2 Bi4 52.72(8) 2_665 . ? Bi4 Mn2 Mn3 59.11(10) 2_665 1_565 ? Bi4 Mn2 Mn3 104.32(15) . 1_565 ? Bi4 Mn2 Mn3 104.32(15) 2_665 . ? Bi4 Mn2 Mn3 59.11(10) . . ? Mn3 Mn2 Mn3 117.86(19) 1_565 . ? Bi4 Mn2 Mn1 58.83(11) 2_665 . ? Bi4 Mn2 Mn1 58.83(11) . . ? Mn3 Mn2 Mn1 60.71(10) 1_565 . ? Mn3 Mn2 Mn1 60.71(10) . . ? Bi4 Mn2 Mn2 101.90(11) 2_665 10_556 ? Bi4 Mn2 Mn2 57.78(6) . 10_556 ? Mn3 Mn2 Mn2 160.83(14) 1_565 10_556 ? Mn3 Mn2 Mn2 61.19(9) . 10_556 ? Mn1 Mn2 Mn2 108.75(6) . 10_556 ? Bi4 Mn2 Mn2 57.78(6) 2_665 10_566 ? Bi4 Mn2 Mn2 101.90(11) . 10_566 ? Mn3 Mn2 Mn2 61.19(9) 1_565 10_566 ? Mn3 Mn2 Mn2 160.83(14) . 10_566 ? Mn1 Mn2 Mn2 108.75(6) . 10_566 ? Mn2 Mn2 Mn2 112.8(2) 10_556 10_566 ? Bi4 Mn2 Mn3 57.96(10) 2_665 10_566 ? Bi4 Mn2 Mn3 57.96(10) . 10_566 ? Mn3 Mn2 Mn3 108.09(13) 1_565 10_566 ? Mn3 Mn2 Mn3 108.09(13) . 10_566 ? Mn1 Mn2 Mn3 108.41(17) . 10_566 ? Mn2 Mn2 Mn3 58.04(12) 10_556 10_566 ? Mn2 Mn2 Mn3 58.04(12) 10_566 10_566 ? Bi4 Mn2 Bi3 112.30(12) 2_665 10_566 ? Bi4 Mn2 Bi3 112.30(12) . 10_566 ? Mn3 Mn2 Bi3 120.71(10) 1_565 10_566 ? Mn3 Mn2 Bi3 120.71(10) . 10_566 ? Mn1 Mn2 Bi3 169.77(17) . 10_566 ? Mn2 Mn2 Bi3 66.65(10) 10_556 10_566 ? Mn2 Mn2 Bi3 66.65(10) 10_566 10_566 ? Mn3 Mn2 Bi3 61.35(11) 10_566 10_566 ? Bi4 Mn2 Bi2 113.09(12) 2_665 . ? Bi4 Mn2 Bi2 113.09(12) . . ? Mn3 Mn2 Bi2 67.70(10) 1_565 . ? Mn3 Mn2 Bi2 67.70(10) . . ? Mn1 Mn2 Bi2 61.25(12) . . ? Mn2 Mn2 Bi2 123.36(12) 10_556 . ? Mn2 Mn2 Bi2 123.36(12) 10_566 . ? Mn3 Mn2 Bi2 169.66(18) 10_566 . ? Bi3 Mn2 Bi2 128.99(14) 10_566 . ? Bi4 Mn2 Bi3 105.01(3) 2_665 1_565 ? Bi4 Mn2 Bi3 157.51(9) . 1_565 ? Mn3 Mn2 Bi3 59.08(8) 1_565 1_565 ? Mn3 Mn2 Bi3 140.26(16) . 1_565 ? Mn1 Mn2 Bi3 115.47(10) . 1_565 ? Mn2 Mn2 Bi3 135.46(10) 10_556 1_565 ? Mn2 Mn2 Bi3 57.70(5) 10_566 1_565 ? Mn3 Mn2 Bi3 110.03(10) 10_566 1_565 ? Bi3 Mn2 Bi3 70.51(8) 10_566 1_565 ? Bi2 Mn2 Bi3 76.40(8) . 1_565 ? Bi4 Mn2 Bi3 157.51(9) 2_665 . ? Bi4 Mn2 Bi3 105.01(3) . . ? Mn3 Mn2 Bi3 140.26(16) 1_565 . ? Mn3 Mn2 Bi3 59.08(9) . . ? Mn1 Mn2 Bi3 115.47(10) . . ? Mn2 Mn2 Bi3 57.70(5) 10_556 . ? Mn2 Mn2 Bi3 135.46(10) 10_566 . ? Mn3 Mn2 Bi3 110.03(10) 10_566 . ? Bi3 Mn2 Bi3 70.51(8) 10_566 . ? Bi2 Mn2 Bi3 76.40(8) . . ? Bi3 Mn2 Bi3 96.98(11) 1_565 . ? Bi4 Mn3 Bi4 52.43(7) 2_655 . ? Bi4 Mn3 Mn2 103.64(14) 2_655 . ? Bi4 Mn3 Mn2 58.62(9) . . ? Bi4 Mn3 Mn2 58.62(9) 2_655 1_545 ? Bi4 Mn3 Mn2 103.64(14) . 1_545 ? Mn2 Mn3 Mn2 117.85(19) . 1_545 ? Bi4 Mn3 Mn1 102.89(14) 2_655 . ? Bi4 Mn3 Mn1 58.34(11) . . ? Mn2 Mn3 Mn1 59.74(10) . . ? Mn2 Mn3 Mn1 161.15(19) 1_545 . ? Bi4 Mn3 Mn1 58.34(11) 2_655 1_545 ? Bi4 Mn3 Mn1 102.89(14) . 1_545 ? Mn2 Mn3 Mn1 161.15(19) . 1_545 ? Mn2 Mn3 Mn1 59.74(10) 1_545 1_545 ? Mn1 Mn3 Mn1 115.70(15) . 1_545 ? Bi4 Mn3 Mn3 58.06(8) 2_655 2_655 ? Bi4 Mn3 Mn3 58.06(8) . 2_655 ? Mn2 Mn3 Mn3 107.64(11) . 2_655 ? Mn2 Mn3 Mn3 107.64(11) 1_545 2_655 ? Mn1 Mn3 Mn3 59.54(7) . 2_655 ? Mn1 Mn3 Mn3 59.54(7) 1_545 2_655 ? Bi4 Mn3 Mn2 57.48(10) 2_655 10_556 ? Bi4 Mn3 Mn2 57.48(10) . 10_556 ? Mn2 Mn3 Mn2 60.77(10) . 10_556 ? Mn2 Mn3 Mn2 60.77(10) 1_545 10_556 ? Mn1 Mn3 Mn2 107.66(13) . 10_556 ? Mn1 Mn3 Mn2 107.66(13) 1_545 10_556 ? Mn3 Mn3 Mn2 107.06(11) 2_655 10_556 ? Bi4 Mn3 Bi1 112.15(12) 2_655 . ? Bi4 Mn3 Bi1 112.15(12) . . ? Mn2 Mn3 Bi1 120.82(9) . . ? Mn2 Mn3 Bi1 120.82(9) 1_545 . ? Mn1 Mn3 Bi1 67.21(12) . . ? Mn1 Mn3 Bi1 67.21(12) 1_545 . ? Mn3 Mn3 Bi1 60.98(8) 2_655 . ? Mn2 Mn3 Bi1 168.04(17) 10_556 . ? Bi4 Mn3 Bi3 110.92(12) 2_655 . ? Bi4 Mn3 Bi3 110.92(12) . . ? Mn2 Mn3 Bi3 67.21(11) . . ? Mn2 Mn3 Bi3 67.21(11) 1_545 . ? Mn1 Mn3 Bi3 122.01(7) . . ? Mn1 Mn3 Bi3 122.01(7) 1_545 . ? Mn3 Mn3 Bi3 167.32(8) 2_655 . ? Mn2 Mn3 Bi3 60.26(11) 10_556 . ? Bi1 Mn3 Bi3 131.70(14) . . ? Bi4 Mn3 Bi2 105.50(3) 2_655 1_545 ? Bi4 Mn3 Bi2 157.88(9) . 1_545 ? Mn2 Mn3 Bi2 139.21(17) . 1_545 ? Mn2 Mn3 Bi2 58.58(8) 1_545 1_545 ? Mn1 Mn3 Bi2 136.98(17) . 1_545 ? Mn1 Mn3 Bi2 57.82(7) 1_545 1_545 ? Mn3 Mn3 Bi2 111.84(7) 2_655 1_545 ? Mn2 Mn3 Bi2 114.75(10) 10_556 1_545 ? Bi1 Mn3 Bi2 72.41(8) . 1_545 ? Bi3 Mn3 Bi2 76.01(8) . 1_545 ? Bi4 Mn3 Bi2 157.88(9) 2_655 . ? Bi4 Mn3 Bi2 105.50(3) . . ? Mn2 Mn3 Bi2 58.58(8) . . ? Mn2 Mn3 Bi2 139.21(17) 1_545 . ? Mn1 Mn3 Bi2 57.82(7) . . ? Mn1 Mn3 Bi2 136.98(17) 1_545 . ? Mn3 Mn3 Bi2 111.84(7) 2_655 . ? Mn2 Mn3 Bi2 114.75(10) 10_556 . ? Bi1 Mn3 Bi2 72.41(8) . . ? Bi3 Mn3 Bi2 76.01(8) . . ? Bi2 Mn3 Bi2 96.53(11) 1_545 . ? _refine_diff_density_max 3.060 _refine_diff_density_min -4.798 _refine_diff_density_rms 0.710 _shelx_res_file ; MnBi_Co-No.res created by SHELXL-2014/7 TITL Xh378_newa in Imma REM transformed to space group : Imma CELL 0.71073 19.0666 4.6071 11.5826 90.000 90.000 90.000 ZERR 20 0.0044 0.0010 0.0035 0.000 0.000 0.000 LATT 2 SYMM -X,1/2-Y,+Z SYMM +X,-Y,-Z SYMM -X,1/2+Y,-Z SFAC MN BI UNIT 20 21.27 L.S. 10 ACTA WGHT 0.033300 FVAR 0.02126 BI1 2 0.500000 0.250000 0.877782 10.25000 0.04112 0.02812 = 0.02065 0.00000 0.00000 0.00000 BI2 2 0.367438 0.750000 0.810259 10.50000 0.02833 0.03140 = 0.02783 0.00000 0.00878 0.00000 BI3 2 0.281189 0.250000 0.608895 10.50000 0.02334 0.03272 = 0.02946 0.00000 0.00591 0.00000 BI4 2 0.500000 0.500000 0.500000 0.07924 0.02640 0.02470 = 0.03151 -0.00417 0.00000 0.00000 MN1 1 0.500000 0.750000 0.701132 10.25000 0.01928 0.01998 = 0.01833 0.00000 0.00000 0.00000 MN2 1 0.384914 0.750000 0.566125 10.50000 0.01807 0.01933 = 0.02008 0.00000 0.00078 0.00000 MN3 1 0.427659 0.250000 0.663135 10.50000 0.02105 0.02109 = 0.02092 0.00000 0.00023 0.00000 HKLF 4 REM Xh378_newa in Imma REM R1 = 0.0526 for 556 Fo > 4sig(Fo) and 0.1087 for all 893 data REM 38 parameters refined using 0 restraints END WGHT 0.0328 0.0000 REM Highest difference peak 3.060, deepest hole -4.798, 1-sigma level 0.710 Q1 1 0.4707 0.2500 0.9106 10.50000 0.05 3.06 Q2 1 0.4393 0.6149 0.6003 11.00000 0.05 2.87 Q3 1 0.4070 0.8587 0.7460 11.00000 0.05 2.39 Q4 1 0.5000 0.2500 1.0572 10.25000 0.05 2.36 Q5 1 0.3601 0.7500 0.6167 10.50000 0.05 2.32 Q6 1 0.3294 0.8784 0.8624 11.00000 0.05 2.29 Q7 1 0.3178 0.7500 0.9194 10.50000 0.05 2.18 Q8 1 0.4595 0.2500 0.7626 10.50000 0.05 2.17 Q9 1 0.5000 0.7500 0.8641 10.25000 0.05 2.15 Q10 1 0.3572 0.6615 0.5258 11.00000 0.05 2.11 Q11 1 0.3629 0.8780 0.7997 11.00000 0.05 2.03 Q12 1 0.3003 0.1535 0.4903 11.00000 0.05 1.99 Q13 1 0.3313 0.2500 0.5366 10.50000 0.05 1.93 Q14 1 0.3205 0.8761 0.9591 11.00000 0.05 1.93 Q15 1 0.3901 0.3732 0.8373 11.00000 0.05 1.92 Q16 1 0.5316 0.7500 0.6047 10.50000 0.05 1.92 Q17 1 0.4270 0.7500 0.6670 10.50000 0.05 1.91 Q18 1 0.4765 0.2500 0.9881 10.50000 0.05 1.90 Q19 1 0.4040 0.7500 0.9100 10.50000 0.05 1.86 Q20 1 0.5530 0.3383 0.4801 11.00000 0.05 1.86 ; _shelx_res_checksum 5966 _shelx_hkl_file ; 0 -2 0 995.44 76.58 0 2 0 976.63 70.80 0 2 0 1000.00 76.58 0 -2 0 888.70 65.97 0 4 0 300.47 22.19 0 -4 0 292.97 20.53 0 6 0 50.46 5.65 0 -3 1 0.71 0.94 0 3 -1 -0.15 1.32 0 -3 -1 -1.67 0.89 0 3 1 0.18 0.88 0 3 1 -1.37 1.33 0 5 1 -1.14 1.97 0 5 -1 0.69 2.07 0 2 -2 52.98 4.03 0 2 2 48.22 3.91 0 -2 2 47.58 3.73 0 2 -2 47.66 3.64 0 -2 -2 46.63 4.32 0 -2 -2 52.13 3.60 0 2 2 44.90 4.40 0 -4 2 3.61 1.46 0 4 2 3.89 1.29 0 4 2 6.18 1.99 0 4 -2 4.54 1.93 0 6 2 3.56 2.70 0 6 -2 2.29 2.88 0 -1 -3 258.73 21.01 0 1 3 263.62 21.05 0 1 -3 263.57 18.07 0 -3 3 117.99 8.33 0 -3 -3 116.14 9.64 0 -3 -3 116.62 8.16 0 3 3 112.17 8.85 0 3 3 112.40 9.77 0 3 -3 112.90 8.98 0 5 -3 28.53 3.57 0 5 3 26.93 3.48 0 0 -4 218.45 14.57 0 0 4 200.88 16.90 0 -2 -4 213.22 14.37 0 -2 -4 214.14 16.87 0 2 4 206.96 16.99 0 2 -4 200.84 15.48 0 2 -4 202.34 14.47 0 4 4 47.11 4.80 0 4 -4 46.54 4.62 0 -4 4 40.47 4.10 0 4 4 41.43 4.30 0 6 4 14.18 3.35 0 6 -4 18.00 3.72 0 1 -5 61.55 4.58 0 -1 -5 54.50 4.27 0 1 5 58.18 5.23 0 3 -5 31.76 3.30 0 -3 -5 28.51 2.78 0 3 -5 30.80 3.35 0 3 5 29.82 3.72 0 5 -5 7.60 2.84 0 -5 5 4.65 1.95 0 5 5 7.14 2.53 0 0 -6 8.39 1.39 0 0 6 4.75 1.21 0 2 -6 -0.42 1.36 0 2 -6 0.78 1.54 0 2 6 0.43 1.66 0 -2 -6 0.38 0.89 0 -4 6 1.38 1.99 0 4 -6 1.80 2.32 0 4 -6 1.42 2.06 0 6 -6 -3.96 2.98 0 1 7 283.98 22.89 0 -1 -7 282.99 19.51 0 1 -7 276.12 19.66 0 3 -7 149.18 10.73 0 -3 -7 136.02 10.16 0 3 -7 143.67 11.11 0 5 -7 42.19 4.69 0 -5 7 30.54 3.71 0 0 8 1.75 1.15 0 0 -8 0.67 1.36 0 -2 -8 7.61 1.48 0 2 8 5.14 2.29 0 2 -8 8.77 2.38 0 -4 8 2.01 2.26 0 4 -8 0.59 2.19 0 4 -8 -0.30 2.87 0 1 -9 92.98 6.86 0 -1 9 81.38 7.49 0 -1 -9 85.87 6.52 0 1 9 85.50 7.78 0 3 -9 42.87 4.61 0 -3 -9 46.52 4.12 0 3 -9 51.63 5.10 0 5 -9 12.57 3.34 0 -5 9 11.90 2.96 0 0 -10 93.47 6.94 0 0 10 87.71 8.07 0 -2 -10 44.40 4.13 0 -2 10 52.81 4.57 0 2 -10 43.05 4.53 0 4 -10 32.41 4.93 0 4 -10 19.97 3.20 0 -1 -11 11.66 1.90 0 1 -11 12.33 2.33 0 3 -11 7.71 3.33 0 -3 -11 4.76 1.83 0 0 -12 7.35 1.84 0 -2 -12 13.41 2.10 0 2 -12 15.63 2.76 0 4 -12 4.01 4.76 0 -1 -13 2.70 1.64 0 1 -13 1.58 1.93 0 3 -13 0.25 3.29 0 -3 -13 2.06 1.90 0 0 -14 14.65 2.41 0 -2 -14 13.35 2.26 0 2 -14 15.23 2.95 0 1 -15 1.76 2.11 0 -1 -15 4.38 1.91 0 0 -16 13.91 2.60 1 -1 0 -0.94 0.52 -1 -3 0 -0.48 0.89 1 -3 0 -1.11 0.95 -1 3 0 0.71 0.87 1 3 0 1.42 1.40 -1 3 0 0.57 1.32 -1 5 0 -1.45 2.00 1 5 0 0.94 1.95 -1 0 1 2.81 0.37 1 0 -1 3.02 0.36 -1 -2 -1 4.44 0.88 1 -2 1 3.68 0.93 -1 2 1 8.19 1.20 1 -2 1 3.67 0.86 -1 2 1 4.22 0.90 1 2 -1 6.62 1.15 -1 -2 -1 5.68 0.88 -1 2 -1 5.38 0.86 1 2 1 3.67 0.92 -1 2 -1 9.03 1.19 -1 -2 1 6.76 0.94 1 2 1 7.31 1.12 1 -2 -1 3.98 0.99 1 4 -1 -1.10 1.81 -1 -4 -1 -1.48 1.17 -1 4 1 2.39 1.16 -1 4 1 -3.07 1.76 -1 4 -1 1.08 1.73 -1 -4 1 0.79 1.20 1 -4 -1 -3.18 1.30 1 4 1 2.52 1.78 1 4 1 1.96 1.10 -1 6 1 0.37 2.61 1 6 -1 1.31 2.66 1 6 1 0.13 2.70 -1 6 -1 -2.55 2.70 -1 1 2 6.66 0.93 -1 -1 -2 0.80 0.75 1 1 2 2.36 0.82 1 -1 -2 3.84 0.74 -1 -3 -2 0.02 0.85 -1 3 2 -0.31 1.34 -1 3 2 1.21 1.00 -1 -3 -2 0.26 1.00 1 3 -2 1.04 1.52 1 -3 2 0.39 1.14 1 -3 -2 -1.15 0.97 -1 3 -2 -0.79 1.44 1 3 2 0.84 1.39 1 3 2 -2.49 0.78 -1 -3 2 0.56 1.22 1 5 -2 -0.97 2.19 -1 5 2 -0.12 2.04 1 5 2 -2.40 1.94 -1 5 -2 -1.51 1.96 -1 -5 2 1.09 1.54 -1 0 3 65.94 5.61 1 2 -3 13.14 1.41 -1 2 3 13.63 1.83 -1 -2 -3 10.11 1.56 1 2 -3 13.09 1.71 -1 -2 -3 15.44 1.41 -1 2 3 13.68 1.63 1 -2 -3 13.29 1.63 -1 2 -3 13.05 1.42 -1 2 -3 14.61 1.70 1 2 3 11.19 1.82 -1 -4 -3 12.02 1.70 -1 4 3 13.99 2.09 1 4 -3 14.63 2.57 -1 4 3 15.55 2.44 1 -4 3 14.48 2.05 -1 -4 3 14.98 2.04 -1 4 -3 17.98 2.57 1 4 3 12.61 2.31 1 6 -3 -2.80 2.77 -1 6 3 -1.57 2.51 -1 6 -3 -0.21 2.79 1 6 3 2.06 2.65 1 1 -4 86.57 6.21 -1 1 4 82.15 7.29 1 1 -4 82.67 6.53 -1 -1 -4 88.32 6.10 -1 1 -4 87.21 6.32 1 -1 -4 85.98 6.08 1 1 4 88.62 7.34 1 -1 -4 85.53 7.20 1 3 -4 40.07 3.51 1 -3 4 37.08 3.75 -1 3 4 40.97 4.47 -1 3 4 38.97 3.76 -1 -3 -4 36.17 3.28 1 3 -4 39.25 4.02 -1 -3 -4 40.71 3.95 -1 -3 4 40.99 3.84 -1 3 -4 38.40 3.49 1 3 4 38.68 4.61 -1 3 -4 38.22 3.94 1 -3 -4 40.00 4.07 1 5 -4 10.02 2.82 -1 5 4 8.30 2.52 -1 5 -4 9.40 2.66 1 5 4 10.81 2.44 -1 -5 4 8.46 1.94 1 0 -5 -0.06 0.97 -1 0 5 2.29 0.99 -1 0 -5 2.16 1.03 -1 -2 -5 11.51 1.65 -1 2 5 9.91 2.08 -1 -2 -5 13.01 1.46 1 2 -5 13.79 1.78 1 2 -5 11.76 1.80 -1 2 -5 14.75 1.82 -1 2 -5 10.16 1.74 1 -2 -5 14.23 1.38 1 -2 -5 14.27 1.78 1 2 5 9.02 1.99 -1 4 5 0.24 1.85 1 -4 5 1.32 1.69 -1 -4 -5 3.95 1.38 1 4 -5 -0.29 2.15 -1 -4 5 -4.31 1.70 1 4 5 -1.01 1.80 -1 4 -5 -0.30 2.08 1 6 -5 0.24 3.06 -1 6 -5 3.18 3.28 1 6 5 0.38 2.83 -1 -1 -6 24.32 2.29 1 1 -6 23.98 2.41 -1 1 6 24.13 2.99 1 -1 -6 26.67 2.66 1 -1 -6 20.78 2.31 -1 1 -6 23.15 2.49 1 1 6 23.55 2.77 -1 3 6 11.58 2.84 -1 -3 -6 12.81 1.75 1 3 -6 8.99 2.38 1 3 -6 13.32 2.26 -1 3 -6 15.50 2.34 -1 3 -6 11.14 2.34 1 -3 -6 11.85 1.57 1 3 6 3.98 2.70 1 5 -6 4.72 2.79 1 -5 6 4.60 2.02 -1 -5 6 3.20 2.13 1 5 6 4.50 2.45 -1 5 -6 2.13 2.58 1 0 -7 1.49 1.18 1 0 7 1.02 0.94 -1 0 -7 1.51 1.24 -1 0 7 1.30 1.03 1 2 -7 6.41 1.93 -1 2 7 4.08 2.14 -1 -2 -7 6.00 1.26 -1 2 -7 4.38 1.96 1 -2 -7 5.46 1.22 1 2 7 4.70 1.86 1 -4 7 0.34 2.05 1 4 -7 3.84 2.32 -1 -4 -7 0.25 1.50 1 4 -7 0.03 2.41 -1 4 -7 0.61 2.53 -1 4 -7 -0.73 2.13 -1 -4 7 -0.65 2.11 -1 -1 -8 4.21 1.34 1 1 -8 4.10 1.76 -1 1 8 2.41 1.46 -1 -1 8 3.78 1.14 1 -1 -8 3.42 1.26 -1 1 -8 3.23 1.83 1 1 8 2.42 1.33 1 3 -8 1.87 1.89 -1 -3 -8 1.20 1.30 1 3 -8 0.69 2.39 -1 3 -8 2.39 2.65 -1 3 -8 6.01 1.99 1 -3 -8 0.35 1.23 1 5 -8 -0.60 2.82 1 -5 8 -0.04 2.27 -1 -5 8 4.62 2.42 -1 5 -8 3.21 2.75 -1 0 9 5.61 1.45 -1 0 -9 2.97 1.63 1 0 9 2.51 1.27 1 0 -9 4.39 1.53 -1 -2 -9 9.99 1.82 1 2 -9 11.92 2.43 1 -2 -9 9.98 1.69 -1 2 -9 11.51 2.67 -1 -2 9 11.21 1.59 1 4 -9 2.41 3.27 1 4 -9 6.09 2.47 -1 -4 9 2.76 2.61 -1 4 -9 3.08 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