data_shelx _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 'Ag0.06 Bi1.75 Cu0.04 Fe0.05 Pb1.85 S5 Sb0.25' _chemical_formula_weight 951.67 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -3.3944 10.1111 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' _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+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 23.7878(9) _cell_length_b 4.0566(3) _cell_length_c 19.1026(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1843.35(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 6.858 _exptl_crystal_F_000 3160 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_absorpt_coefficient_mu 69.068 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 8153 _diffrn_reflns_av_unetI/netI 0.0329 _diffrn_reflns_av_R_equivalents 0.0521 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.735 _diffrn_reflns_theta_max 24.404 _diffrn_reflns_theta_full 24.404 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 1756 _reflns_number_gt 1516 _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 ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0400P)^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 1756 _refine_ls_number_parameters 119 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0310 _refine_ls_wR_factor_ref 0.0796 _refine_ls_wR_factor_gt 0.0761 _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_restrained_S_all 1.122 _refine_ls_shift/su_max 0.001 _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 0.15517(3) 0.7500 0.98308(3) 0.0206(2) Uani 1 2 d S T P . . Bi2 Bi 0.30280(3) 0.7500 1.09379(4) 0.0217(3) Uani 0.894(9) 2 d S T P . . Sb2 Sb 0.30280(3) 0.7500 1.09379(4) 0.0217(3) Uani 0.106(9) 2 d S T P . . Bi4 Bi 0.17155(3) 0.2500 1.18750(4) 0.0215(3) Uani 0.808(8) 2 d S T P . . Sb3 Sb 0.17155(3) 0.2500 1.18750(4) 0.0215(3) Uani 0.192(8) 2 d S T P . . Pb2 Pb -0.04045(3) 0.2500 0.72448(4) 0.0261(3) Uani 0.960(8) 2 d S T P . . Ag1 Ag -0.04045(3) 0.2500 0.72448(4) 0.0261(3) Uani 0.040(8) 2 d S T P . . Bi3 Bi -0.01023(3) 0.7500 0.90882(4) 0.0273(2) Uani 1 2 d S T P . . Pb3 Pb 0.29440(3) 0.2500 0.88448(4) 0.0294(2) Uani 1 2 d S T P . . Pb4 Pb 0.12656(3) 0.2500 0.79369(4) 0.0285(2) Uani 1 2 d S T P . . Bi6 Bi 0.43473(4) 0.2500 1.03478(4) 0.0283(3) Uani 0.899(4) 2 d S T . . . Cu1 Cu 0.418(3) 0.2500 0.975(3) 0.0283(8) Uani 0.039(6) 2 d S T . . . Cu2 Cu 0.448(2) 0.2500 1.106(2) 0.0283(8) Uani 0.049(6) 2 d S T . . . S1 S 0.3614(2) 0.7500 0.9782(2) 0.0227(11) Uani 1 2 d S T P . . S2 S 0.2299(2) 0.2500 1.0294(2) 0.0240(11) Uani 1 2 d S T P . . S3 S 0.0007(2) 0.2500 0.5862(2) 0.0300(12) Uani 1 2 d S T P . . S4 S 0.3635(2) 0.2500 1.1523(2) 0.0274(12) Uani 1 2 d S T P . . S5 S 0.0359(2) 0.7500 0.7826(2) 0.0233(11) Uani 1 2 d S T P . . S6 S 0.23728(19) 0.7500 1.2290(2) 0.0218(11) Uani 1 2 d S T P . . S7 S -0.0868(2) 0.2500 0.8702(2) 0.0251(11) Uani 1 2 d S T P . . S8 S 0.1248(2) 0.2500 1.3074(2) 0.0201(10) Uani 1 2 d S T P . . S9 S 0.20440(18) 0.7500 0.8620(2) 0.0191(10) Uani 1 2 d S T P . . S10 S 0.0837(2) 0.2500 0.9344(2) 0.0235(11) 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 0.0149(4) 0.0211(4) 0.0259(4) 0.000 -0.0004(3) 0.000 Bi2 0.0153(4) 0.0231(5) 0.0269(4) 0.000 0.0002(3) 0.000 Sb2 0.0153(4) 0.0231(5) 0.0269(4) 0.000 0.0002(3) 0.000 Bi4 0.0174(5) 0.0213(5) 0.0258(5) 0.000 0.0019(3) 0.000 Sb3 0.0174(5) 0.0213(5) 0.0258(5) 0.000 0.0019(3) 0.000 Pb2 0.0192(5) 0.0258(5) 0.0334(5) 0.000 0.0005(3) 0.000 Ag1 0.0192(5) 0.0258(5) 0.0334(5) 0.000 0.0005(3) 0.000 Bi3 0.0218(4) 0.0259(5) 0.0341(4) 0.000 0.0001(3) 0.000 Pb3 0.0233(4) 0.0248(5) 0.0402(4) 0.000 0.0001(3) 0.000 Pb4 0.0261(5) 0.0280(5) 0.0314(4) 0.000 0.0002(3) 0.000 Bi6 0.0200(5) 0.0279(6) 0.0372(5) 0.000 -0.0030(4) 0.000 Cu1 0.0200(18) 0.0279(5) 0.0372(6) 0.000 -0.0030(5) 0.000 Cu2 0.0200(18) 0.0279(5) 0.0372(6) 0.000 -0.0030(5) 0.000 S1 0.020(3) 0.024(3) 0.024(2) 0.000 0.0012(19) 0.000 S2 0.017(3) 0.025(3) 0.030(2) 0.000 -0.005(2) 0.000 S3 0.029(3) 0.026(3) 0.034(3) 0.000 0.002(2) 0.000 S4 0.019(3) 0.033(3) 0.030(2) 0.000 -0.005(2) 0.000 S5 0.016(2) 0.027(3) 0.027(2) 0.000 0.002(2) 0.000 S6 0.012(2) 0.027(3) 0.027(2) 0.000 0.0000(19) 0.000 S7 0.019(2) 0.028(3) 0.028(2) 0.000 -0.002(2) 0.000 S8 0.015(2) 0.023(3) 0.023(2) 0.000 0.0032(19) 0.000 S9 0.012(2) 0.024(3) 0.021(2) 0.000 0.0030(18) 0.000 S10 0.014(2) 0.026(3) 0.030(2) 0.000 -0.0004(19) 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 S9 2.593(4) . ? Bi1 S10 2.805(3) . ? Bi1 S10 2.805(3) 1_565 ? Bi1 S2 2.839(3) . ? Bi1 S2 2.839(3) 1_565 ? Bi1 S7 3.241(5) 5_567 ? Bi2 S1 2.613(5) . ? Bi2 S4 2.729(3) . ? Bi2 S4 2.729(3) 1_565 ? Bi2 S2 2.938(3) 1_565 ? Bi2 S2 2.938(3) . ? Bi2 S6 3.017(5) . ? Bi4 S8 2.545(4) . ? Bi4 S6 2.681(3) 1_545 ? Bi4 S6 2.681(3) . ? Bi4 S7 3.064(4) 5_557 ? Bi4 S7 3.064(4) 5_567 ? Bi4 S2 3.324(5) . ? Pb2 S3 2.817(5) . ? Pb2 S8 2.917(3) 5_557 ? Pb2 S8 2.917(3) 5_567 ? Pb2 S5 2.940(4) . ? Pb2 S5 2.940(3) 1_545 ? Pb2 S7 2.993(5) . ? Bi3 S5 2.648(5) . ? Bi3 S7 2.825(3) . ? Bi3 S7 2.825(3) 1_565 ? Bi3 S10 3.057(4) . ? Bi3 S10 3.057(4) 1_565 ? Bi3 S10 3.468(5) 5_567 ? Pb3 S9 2.980(3) 1_545 ? Pb3 S9 2.980(3) . ? Pb3 S6 3.064(4) 2_564 ? Pb3 S1 3.140(4) . ? Pb3 S1 3.140(4) 1_545 ? Pb3 S8 3.159(4) 2_564 ? Pb3 S8 3.159(4) 2_554 ? Pb3 S2 3.165(5) . ? Pb3 Cu1 3.41(6) . ? Pb4 S10 2.875(5) . ? Pb4 S5 2.968(4) 1_545 ? Pb4 S5 2.969(4) . ? Pb4 S9 3.040(3) . ? Pb4 S9 3.040(3) 1_545 ? Pb4 S4 3.386(4) 2_554 ? Pb4 S4 3.386(4) 2_564 ? Pb4 S6 3.467(5) 2_564 ? Pb4 Pb4 4.0566(3) 1_565 ? Bi6 Cu1 1.21(6) . ? Bi6 Cu2 1.40(5) . ? Bi6 S3 2.727(4) 2_565 ? Bi6 S3 2.727(4) 2 ? Bi6 S3 2.795(5) 6_657 ? Bi6 S4 2.812(5) . ? Bi6 S1 2.885(3) 1_545 ? Bi6 S1 2.885(3) . ? Bi6 Sb2 3.9029(10) 1_545 ? Cu1 S3 2.29(6) 6_657 ? Cu1 S1 2.43(4) 1_545 ? Cu1 S1 2.43(4) . ? Cu1 Cu2 2.61(8) . ? Cu1 S3 3.52(5) 2_565 ? Cu1 S3 3.52(5) 2 ? Cu1 S4 3.63(6) . ? Cu2 S4 2.20(5) . ? Cu2 S3 2.39(3) 2_565 ? Cu2 S3 2.39(3) 2 ? Cu2 S5 3.39(5) 2_565 ? S1 Cu1 2.43(4) 1_565 ? S1 Bi6 2.885(3) 1_565 ? S1 Pb3 3.140(4) 1_565 ? S1 Cu2 3.79(4) 1_565 ? S1 Cu2 4.80(5) 5_667 ? S1 Sb2 4.825(2) 1_565 ? S2 Bi1 2.839(3) 1_545 ? S2 Sb2 2.938(3) 1_545 ? S2 Bi2 2.938(3) 1_545 ? S3 Cu1 2.29(6) 6_557 ? S3 Cu2 2.39(3) 2_564 ? S3 Cu2 2.39(3) 2_554 ? S3 Bi6 2.727(4) 2_564 ? S3 Bi6 2.727(4) 2_554 ? S3 Bi6 2.795(5) 6_557 ? S3 Cu1 3.52(5) 2_554 ? S3 Cu1 3.52(5) 2_564 ? S3 Cu2 3.88(5) 6_557 ? S3 Cu1 4.66(3) 6_547 ? S4 Sb2 2.729(3) 1_545 ? S4 Bi2 2.729(3) 1_545 ? S4 Pb4 3.386(4) 2_565 ? S4 Pb4 3.386(4) 2 ? S4 Cu2 4.62(2) 1_565 ? S4 Cu2 4.62(2) 1_545 ? S5 Ag1 2.940(3) 1_565 ? S5 Pb2 2.940(3) 1_565 ? S5 Pb4 2.969(4) 1_565 ? S5 Cu2 3.39(5) 2_564 ? S5 Bi6 4.786(5) 2_564 ? S5 Bi3 4.845(3) 1_565 ? S5 Bi3 4.845(3) 1_545 ? S6 Sb3 2.681(3) 1_565 ? S6 Bi4 2.681(3) 1_565 ? S6 Pb3 3.064(4) 2_565 ? S6 Pb4 3.467(5) 2_565 ? S6 Ag1 4.766(5) 5_567 ? S6 Pb2 4.766(5) 5_567 ? S6 Sb2 5.055(3) 1_545 ? S6 Bi2 5.055(3) 1_545 ? S7 Bi3 2.825(3) 1_545 ? S7 Sb3 3.064(4) 5_557 ? S7 Bi4 3.064(4) 5_557 ? S7 Sb3 3.064(4) 5_567 ? S7 Bi4 3.064(4) 5_567 ? S7 Bi1 3.241(5) 5_567 ? S7 Bi3 4.812(5) 5_567 ? S7 Ag1 5.041(3) 1_545 ? S7 Pb2 5.041(3) 1_545 ? S8 Ag1 2.917(3) 5_557 ? S8 Pb2 2.917(3) 5_557 ? S8 Ag1 2.917(3) 5_567 ? S8 Pb2 2.917(3) 5_567 ? S8 Pb3 3.159(4) 2_565 ? S8 Pb3 3.159(4) 2 ? S8 Cu1 3.92(5) 2_565 ? S8 Cu1 3.92(5) 2 ? S8 Cu2 4.51(5) 6_558 ? S8 Sb3 4.789(2) 1_545 ? S9 Pb3 2.980(3) 1_565 ? S9 Pb4 3.040(3) 1_565 ? S9 Sb3 4.452(4) 2_564 ? S9 Bi4 4.452(4) 2_564 ? S9 Bi1 4.815(2) 1_565 ? S9 Bi1 4.815(2) 1_545 ? S10 Bi1 2.805(3) 1_545 ? S10 Bi3 3.057(4) 1_545 ? S10 Bi3 3.468(5) 5_567 ? S10 Pb4 4.972(3) 1_545 ? S10 Pb4 4.972(3) 1_565 ? 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 S9 Bi1 S10 88.73(12) . . ? S9 Bi1 S10 88.73(12) . 1_565 ? S10 Bi1 S10 92.63(14) . 1_565 ? S9 Bi1 S2 89.72(12) . . ? S10 Bi1 S2 88.07(10) . . ? S10 Bi1 S2 178.29(14) 1_565 . ? S9 Bi1 S2 89.72(12) . 1_565 ? S10 Bi1 S2 178.29(14) . 1_565 ? S10 Bi1 S2 88.07(10) 1_565 1_565 ? S2 Bi1 S2 91.19(14) . 1_565 ? S9 Bi1 S7 176.74(13) . 5_567 ? S10 Bi1 S7 89.01(11) . 5_567 ? S10 Bi1 S7 89.01(11) 1_565 5_567 ? S2 Bi1 S7 92.56(11) . 5_567 ? S2 Bi1 S7 92.56(12) 1_565 5_567 ? S1 Bi2 S4 93.64(12) . . ? S1 Bi2 S4 93.64(12) . 1_565 ? S4 Bi2 S4 95.99(15) . 1_565 ? S1 Bi2 S2 87.76(12) . 1_565 ? S4 Bi2 S2 175.37(11) . 1_565 ? S4 Bi2 S2 88.32(9) 1_565 1_565 ? S1 Bi2 S2 87.76(12) . . ? S4 Bi2 S2 88.32(9) . . ? S4 Bi2 S2 175.37(11) 1_565 . ? S2 Bi2 S2 87.32(13) 1_565 . ? S1 Bi2 S6 178.84(14) . . ? S4 Bi2 S6 85.59(12) . . ? S4 Bi2 S6 85.59(12) 1_565 . ? S2 Bi2 S6 93.07(11) 1_565 . ? S2 Bi2 S6 93.07(11) . . ? S8 Bi4 S6 89.35(12) . 1_545 ? S8 Bi4 S6 89.35(12) . . ? S6 Bi4 S6 98.33(15) 1_545 . ? S8 Bi4 S7 92.06(12) . 5_557 ? S6 Bi4 S7 89.37(9) 1_545 5_557 ? S6 Bi4 S7 172.19(10) . 5_557 ? S8 Bi4 S7 92.06(12) . 5_567 ? S6 Bi4 S7 172.19(10) 1_545 5_567 ? S6 Bi4 S7 89.37(9) . 5_567 ? S7 Bi4 S7 82.90(12) 5_557 5_567 ? S8 Bi4 S2 178.80(14) . . ? S6 Bi4 S2 91.43(11) 1_545 . ? S6 Bi4 S2 91.43(11) . . ? S7 Bi4 S2 87.04(11) 5_557 . ? S7 Bi4 S2 87.04(11) 5_567 . ? S3 Pb2 S8 92.51(12) . 5_557 ? S3 Pb2 S8 92.51(12) . 5_567 ? S8 Pb2 S8 88.10(13) 5_557 5_567 ? S3 Pb2 S5 98.01(12) . . ? S8 Pb2 S5 169.48(13) 5_557 . ? S8 Pb2 S5 91.37(9) 5_567 . ? S3 Pb2 S5 98.01(12) . 1_545 ? S8 Pb2 S5 91.37(9) 5_557 1_545 ? S8 Pb2 S5 169.48(13) 5_567 1_545 ? S5 Pb2 S5 87.24(13) . 1_545 ? S3 Pb2 S7 178.74(15) . . ? S8 Pb2 S7 86.58(11) 5_557 . ? S8 Pb2 S7 86.58(11) 5_567 . ? S5 Pb2 S7 82.90(11) . . ? S5 Pb2 S7 82.90(11) 1_545 . ? S5 Bi3 S7 91.67(12) . . ? S5 Bi3 S7 91.67(12) . 1_565 ? S7 Bi3 S7 91.79(14) . 1_565 ? S5 Bi3 S10 80.96(12) . . ? S7 Bi3 S10 92.12(9) . . ? S7 Bi3 S10 171.75(12) 1_565 . ? S5 Bi3 S10 80.95(12) . 1_565 ? S7 Bi3 S10 171.75(12) . 1_565 ? S7 Bi3 S10 92.12(9) 1_565 1_565 ? S10 Bi3 S10 83.12(12) . 1_565 ? S5 Bi3 S10 174.19(13) . 5_567 ? S7 Bi3 S10 84.30(11) . 5_567 ? S7 Bi3 S10 84.30(11) 1_565 5_567 ? S10 Bi3 S10 103.32(10) . 5_567 ? S10 Bi3 S10 103.33(10) 1_565 5_567 ? S9 Pb3 S9 85.77(12) 1_545 . ? S9 Pb3 S6 71.55(10) 1_545 2_564 ? S9 Pb3 S6 71.55(10) . 2_564 ? S9 Pb3 S1 152.46(12) 1_545 . ? S9 Pb3 S1 90.43(9) . . ? S6 Pb3 S1 132.63(8) 2_564 . ? S9 Pb3 S1 90.43(9) 1_545 1_545 ? S9 Pb3 S1 152.46(12) . 1_545 ? S6 Pb3 S1 132.63(8) 2_564 1_545 ? S1 Pb3 S1 80.48(11) . 1_545 ? S9 Pb3 S8 143.78(11) 1_545 2_564 ? S9 Pb3 S8 86.15(9) . 2_564 ? S6 Pb3 S8 72.40(10) 2_564 2_564 ? S1 Pb3 S8 62.74(10) . 2_564 ? S1 Pb3 S8 111.81(11) 1_545 2_564 ? S9 Pb3 S8 86.15(9) 1_545 2_554 ? S9 Pb3 S8 143.78(11) . 2_554 ? S6 Pb3 S8 72.40(10) 2_564 2_554 ? S1 Pb3 S8 111.81(11) . 2_554 ? S1 Pb3 S8 62.74(10) 1_545 2_554 ? S8 Pb3 S8 79.90(11) 2_564 2_554 ? S9 Pb3 S2 77.18(10) 1_545 . ? S9 Pb3 S2 77.18(10) . . ? S6 Pb3 S2 136.78(12) 2_564 . ? S1 Pb3 S2 75.38(10) . . ? S1 Pb3 S2 75.38(10) 1_545 . ? S8 Pb3 S2 134.65(7) 2_564 . ? S8 Pb3 S2 134.65(7) 2_554 . ? S9 Pb3 Cu1 133.8(4) 1_545 . ? S9 Pb3 Cu1 133.8(4) . . ? S6 Pb3 Cu1 134.7(11) 2_564 . ? S1 Pb3 Cu1 43.4(4) . . ? S1 Pb3 Cu1 43.4(4) 1_545 . ? S8 Pb3 Cu1 73.3(8) 2_564 . ? S8 Pb3 Cu1 73.3(8) 2_554 . ? S2 Pb3 Cu1 88.5(11) . . ? S10 Pb4 S5 78.99(11) . 1_545 ? S10 Pb4 S5 78.99(11) . . ? S5 Pb4 S5 86.20(13) 1_545 . ? S10 Pb4 S9 79.32(11) . . ? S5 Pb4 S9 158.27(12) 1_545 . ? S5 Pb4 S9 90.99(9) . . ? S10 Pb4 S9 79.32(11) . 1_545 ? S5 Pb4 S9 90.99(9) 1_545 1_545 ? S5 Pb4 S9 158.27(12) . 1_545 ? S9 Pb4 S9 83.69(11) . 1_545 ? S10 Pb4 S4 140.41(7) . 2_554 ? S5 Pb4 S4 65.45(11) 1_545 2_554 ? S5 Pb4 S4 113.76(11) . 2_554 ? S9 Pb4 S4 134.39(12) . 2_554 ? S9 Pb4 S4 84.28(10) 1_545 2_554 ? S10 Pb4 S4 140.41(7) . 2_564 ? S5 Pb4 S4 113.77(11) 1_545 2_564 ? S5 Pb4 S4 65.45(11) . 2_564 ? S9 Pb4 S4 84.28(10) . 2_564 ? S9 Pb4 S4 134.39(12) 1_545 2_564 ? S4 Pb4 S4 73.59(10) 2_554 2_564 ? S10 Pb4 S6 131.65(12) . 2_564 ? S5 Pb4 S6 130.81(8) 1_545 2_564 ? S5 Pb4 S6 130.81(8) . 2_564 ? S9 Pb4 S6 65.41(9) . 2_564 ? S9 Pb4 S6 65.41(9) 1_545 2_564 ? S4 Pb4 S6 69.55(10) 2_554 2_564 ? S4 Pb4 S6 69.55(10) 2_564 2_564 ? S10 Pb4 Pb4 90.0 . 1_565 ? S5 Pb4 Pb4 133.10(6) 1_545 1_565 ? S5 Pb4 Pb4 46.90(6) . 1_565 ? S9 Pb4 Pb4 48.15(6) . 1_565 ? S9 Pb4 Pb4 131.85(6) 1_545 1_565 ? S4 Pb4 Pb4 126.80(5) 2_554 1_565 ? S4 Pb4 Pb4 53.20(5) 2_564 1_565 ? S6 Pb4 Pb4 90.0 2_564 1_565 ? Cu1 Bi6 Cu2 174(4) . . ? Cu1 Bi6 S3 121.8(15) . 2_565 ? Cu2 Bi6 S3 61.3(11) . 2_565 ? Cu1 Bi6 S3 121.8(15) . 2 ? Cu2 Bi6 S3 61.3(11) . 2 ? S3 Bi6 S3 96.11(17) 2_565 2 ? Cu1 Bi6 S3 53(3) . 6_657 ? Cu2 Bi6 S3 132(2) . 6_657 ? S3 Bi6 S3 88.96(12) 2_565 6_657 ? S3 Bi6 S3 88.96(12) 2 6_657 ? Cu1 Bi6 S4 124(3) . . ? Cu2 Bi6 S4 50(2) . . ? S3 Bi6 S4 92.94(13) 2_565 . ? S3 Bi6 S4 92.94(13) 2 . ? S3 Bi6 S4 177.16(15) 6_657 . ? Cu1 Bi6 S1 56.4(17) . 1_545 ? Cu2 Bi6 S1 120.3(12) . 1_545 ? S3 Bi6 S1 176.57(11) 2_565 1_545 ? S3 Bi6 S1 87.27(10) 2 1_545 ? S3 Bi6 S1 91.68(12) 6_657 1_545 ? S4 Bi6 S1 86.30(11) . 1_545 ? Cu1 Bi6 S1 56.4(16) . . ? Cu2 Bi6 S1 120.3(12) . . ? S3 Bi6 S1 87.27(10) 2_565 . ? S3 Bi6 S1 176.57(11) 2 . ? S3 Bi6 S1 91.68(12) 6_657 . ? S4 Bi6 S1 86.30(11) . . ? S1 Bi6 S1 89.34(13) 1_545 . ? Cu1 Bi6 Sb2 90(3) . 1_545 ? Cu2 Bi6 Sb2 84.5(17) . 1_545 ? S3 Bi6 Sb2 137.31(11) 2_565 1_545 ? S3 Bi6 Sb2 87.82(10) 2 1_545 ? S3 Bi6 Sb2 133.69(8) 6_657 1_545 ? S4 Bi6 Sb2 44.37(7) . 1_545 ? S1 Bi6 Sb2 42.02(9) 1_545 1_545 ? S1 Bi6 Sb2 89.30(8) . 1_545 ? Bi6 Cu1 S3 101(4) . 6_657 ? Bi6 Cu1 S1 99(2) . 1_545 ? S3 Cu1 S1 119.2(15) 6_657 1_545 ? Bi6 Cu1 S1 99(2) . . ? S3 Cu1 S1 119.2(15) 6_657 . ? S1 Cu1 S1 113(3) 1_545 . ? Bi6 Cu1 Cu2 3.2(19) . . ? S3 Cu1 Cu2 105(3) 6_657 . ? S1 Cu1 Cu2 97.4(18) 1_545 . ? S1 Cu1 Cu2 97.4(18) . . ? Bi6 Cu1 Pb3 140(4) . . ? S3 Cu1 Pb3 119(2) 6_657 . ? S1 Cu1 Pb3 62.4(13) 1_545 . ? S1 Cu1 Pb3 62.4(13) . . ? Cu2 Cu1 Pb3 137(3) . . ? Bi6 Cu1 S3 41.2(13) . 2_565 ? S3 Cu1 S3 80.5(15) 6_657 2_565 ? S1 Cu1 S3 140(2) 1_545 2_565 ? S1 Cu1 S3 78.9(9) . 2_565 ? Cu2 Cu1 S3 42.8(10) . 2_565 ? Pb3 Cu1 S3 141.3(10) . 2_565 ? Bi6 Cu1 S3 41.2(13) . 2 ? S3 Cu1 S3 80.5(15) 6_657 2 ? S1 Cu1 S3 78.9(9) 1_545 2 ? S1 Cu1 S3 140(2) . 2 ? Cu2 Cu1 S3 42.8(10) . 2 ? Pb3 Cu1 S3 141.3(10) . 2 ? S3 Cu1 S3 70.4(12) 2_565 2 ? Bi6 Cu1 S4 40(2) . . ? S3 Cu1 S4 142(2) 6_657 . ? S1 Cu1 S4 77.3(15) 1_545 . ? S1 Cu1 S4 77.3(15) . . ? Cu2 Cu1 S4 37.0(14) . . ? Pb3 Cu1 S4 99.6(16) . . ? S3 Cu1 S4 68.4(10) 2_565 . ? S3 Cu1 S4 68.4(10) 2 . ? Bi6 Cu2 S4 100(3) . . ? Bi6 Cu2 S3 87.9(15) . 2_565 ? S4 Cu2 S3 121.8(10) . 2_565 ? Bi6 Cu2 S3 87.9(15) . 2 ? S4 Cu2 S3 121.8(10) . 2 ? S3 Cu2 S3 116(2) 2_565 2 ? Bi6 Cu2 Cu1 2.8(17) . . ? S4 Cu2 Cu1 98(2) . . ? S3 Cu2 Cu1 89.4(15) 2_565 . ? S3 Cu2 Cu1 89.4(15) 2 . ? Bi6 Cu2 S5 173(3) . 2_565 ? S4 Cu2 S5 72.7(13) . 2_565 ? S3 Cu2 S5 95.8(12) 2_565 2_565 ? S3 Cu2 S5 95.8(12) 2 2_565 ? Cu1 Cu2 S5 170(2) . 2_565 ? Cu1 S1 Cu1 113(3) . 1_565 ? Cu1 S1 Bi2 108.4(14) . . ? Cu1 S1 Bi2 108.4(14) 1_565 . ? Cu1 S1 Bi6 105.2(13) . 1_565 ? Cu1 S1 Bi6 24.5(14) 1_565 1_565 ? Bi2 S1 Bi6 90.32(11) . 1_565 ? Cu1 S1 Bi6 24.5(14) . . ? Cu1 S1 Bi6 105.2(13) 1_565 . ? Bi2 S1 Bi6 90.32(11) . . ? Bi6 S1 Bi6 89.34(13) 1_565 . ? Cu1 S1 Pb3 74.2(13) . . ? Cu1 S1 Pb3 143.5(15) 1_565 . ? Bi2 S1 Pb3 102.16(13) . . ? Bi6 S1 Pb3 167.09(17) 1_565 . ? Bi6 S1 Pb3 93.81(3) . . ? Cu1 S1 Pb3 143.5(15) . 1_565 ? Cu1 S1 Pb3 74.2(13) 1_565 1_565 ? Bi2 S1 Pb3 102.16(13) . 1_565 ? Bi6 S1 Pb3 93.81(3) 1_565 1_565 ? Bi6 S1 Pb3 167.09(17) . 1_565 ? Pb3 S1 Pb3 80.48(11) . 1_565 ? Cu1 S1 Cu2 43.1(15) . . ? Cu1 S1 Cu2 99.3(14) 1_565 . ? Bi2 S1 Cu2 75.3(7) . . ? Bi6 S1 Cu2 78.8(4) 1_565 . ? Bi6 S1 Cu2 18.6(6) . . ? Pb3 S1 Cu2 107.4(4) . . ? Pb3 S1 Cu2 172.0(4) 1_565 . ? Cu1 S1 Cu2 99.3(14) . 1_565 ? Cu1 S1 Cu2 43.1(15) 1_565 1_565 ? Bi2 S1 Cu2 75.3(7) . 1_565 ? Bi6 S1 Cu2 18.6(6) 1_565 1_565 ? Bi6 S1 Cu2 78.8(4) . 1_565 ? Pb3 S1 Cu2 172.0(4) . 1_565 ? Pb3 S1 Cu2 107.4(4) 1_565 1_565 ? Cu2 S1 Cu2 64.8(8) . 1_565 ? Cu1 S1 Cu2 58.1(13) . 5_667 ? Cu1 S1 Cu2 58.1(13) 1_565 5_667 ? Bi2 S1 Cu2 141.8(6) . 5_667 ? Bi6 S1 Cu2 63.6(4) 1_565 5_667 ? Bi6 S1 Cu2 63.6(4) . 5_667 ? Pb3 S1 Cu2 106.7(4) . 5_667 ? Pb3 S1 Cu2 106.7(4) 1_565 5_667 ? Cu2 S1 Cu2 72.7(10) . 5_667 ? Cu2 S1 Cu2 72.7(10) 1_565 5_667 ? Cu1 S1 Sb2 150.7(14) . 1_565 ? Cu1 S1 Sb2 58.0(13) 1_565 1_565 ? Bi2 S1 Sb2 57.2 . 1_565 ? Bi6 S1 Sb2 53.98(4) 1_565 1_565 ? Bi6 S1 Sb2 126.45(12) . 1_565 ? Pb3 S1 Sb2 131.08(13) . 1_565 ? Pb3 S1 Sb2 64.60(4) 1_565 1_565 ? Cu2 S1 Sb2 108.2(5) . 1_565 ? Cu2 S1 Sb2 54.0(6) 1_565 1_565 ? Cu2 S1 Sb2 115.2(2) 5_667 1_565 ? Bi1 S2 Bi1 91.19(13) . 1_545 ? Bi1 S2 Bi2 90.392(18) . . ? Bi1 S2 Bi2 173.37(18) 1_545 . ? Bi1 S2 Sb2 173.37(18) . 1_545 ? Bi1 S2 Sb2 90.393(18) 1_545 1_545 ? Bi2 S2 Sb2 87.3 . 1_545 ? Bi1 S2 Bi2 173.37(18) . 1_545 ? Bi1 S2 Bi2 90.393(18) 1_545 1_545 ? Bi2 S2 Bi2 87.32(12) . 1_545 ? Sb2 S2 Bi2 0.0 1_545 1_545 ? Bi1 S2 Pb3 91.77(11) . . ? Bi1 S2 Pb3 91.77(11) 1_545 . ? Bi2 S2 Pb3 94.61(12) . . ? Sb2 S2 Pb3 94.61(12) 1_545 . ? Bi2 S2 Pb3 94.61(12) 1_545 . ? Bi1 S2 Bi4 91.23(12) . . ? Bi1 S2 Bi4 91.23(12) 1_545 . ? Bi2 S2 Bi4 82.31(10) . . ? Sb2 S2 Bi4 82.31(10) 1_545 . ? Bi2 S2 Bi4 82.31(10) 1_545 . ? Pb3 S2 Bi4 175.72(16) . . ? Bi1 S2 Cu1 122.6(4) . . ? Bi1 S2 Cu1 122.6(4) 1_545 . ? Bi2 S2 Cu1 61.3(5) . . ? Sb2 S2 Cu1 61.3(5) 1_545 . ? Bi2 S2 Cu1 61.3(5) 1_545 . ? Pb3 S2 Cu1 47.9(8) . . ? Bi4 S2 Cu1 127.8(8) . . ? Bi1 S2 Bi6 129.26(9) . . ? Bi1 S2 Bi6 129.26(9) 1_545 . ? Bi2 S2 Bi6 53.22(8) . . ? Sb2 S2 Bi6 53.22(8) 1_545 . ? Bi2 S2 Bi6 53.22(8) 1_545 . ? Pb3 S2 Bi6 62.23(8) . . ? Bi4 S2 Bi6 113.49(11) . . ? Cu1 S2 Bi6 14.3(8) . . ? Bi1 S2 Pb4 54.99(7) . . ? Bi1 S2 Pb4 54.99(7) 1_545 . ? Bi2 S2 Pb4 130.56(8) . . ? Sb2 S2 Pb4 130.56(8) 1_545 . ? Bi2 S2 Pb4 130.56(8) 1_545 . ? Pb3 S2 Pb4 57.62(7) . . ? Bi4 S2 Pb4 126.66(12) . . ? Cu1 S2 Pb4 105.5(8) . . ? Bi6 S2 Pb4 119.85(9) . . ? Cu1 S3 Cu2 121.1(10) 6_557 2_564 ? Cu1 S3 Cu2 121.1(10) 6_557 2_554 ? Cu2 S3 Cu2 116(2) 2_564 2_554 ? Cu1 S3 Bi6 107.5(10) 6_557 2_564 ? Cu2 S3 Bi6 30.8(11) 2_564 2_564 ? Cu2 S3 Bi6 113.7(10) 2_554 2_564 ? Cu1 S3 Bi6 107.5(10) 6_557 2_554 ? Cu2 S3 Bi6 113.7(10) 2_564 2_554 ? Cu2 S3 Bi6 30.8(11) 2_554 2_554 ? Bi6 S3 Bi6 96.11(17) 2_564 2_554 ? Cu1 S3 Bi6 25.2(15) 6_557 6_557 ? Cu2 S3 Bi6 114.5(11) 2_564 6_557 ? Cu2 S3 Bi6 114.5(11) 2_554 6_557 ? Bi6 S3 Bi6 91.04(12) 2_564 6_557 ? Bi6 S3 Bi6 91.04(12) 2_554 6_557 ? Cu1 S3 Pb2 100.3(16) 6_557 . ? Cu2 S3 Pb2 91.6(11) 2_564 . ? Cu2 S3 Pb2 91.6(11) 2_554 . ? Bi6 S3 Pb2 122.26(11) 2_564 . ? Bi6 S3 Pb2 122.26(11) 2_554 . ? Bi6 S3 Pb2 125.4(2) 6_557 . ? Cu1 S3 Cu1 99.5(15) 6_557 2_554 ? Cu2 S3 Cu1 107.8(13) 2_564 2_554 ? Cu2 S3 Cu1 47.8(13) 2_554 2_554 ? Bi6 S3 Cu1 84.3(6) 2_564 2_554 ? Bi6 S3 Cu1 17.0(8) 2_554 2_554 ? Bi6 S3 Cu1 79.0(10) 6_557 2_554 ? Pb2 S3 Cu1 139.3(7) . 2_554 ? Cu1 S3 Cu1 99.5(16) 6_557 2_564 ? Cu2 S3 Cu1 47.8(13) 2_564 2_564 ? Cu2 S3 Cu1 107.8(13) 2_554 2_564 ? Bi6 S3 Cu1 17.0(8) 2_564 2_564 ? Bi6 S3 Cu1 84.3(6) 2_554 2_564 ? Bi6 S3 Cu1 79.0(10) 6_557 2_564 ? Pb2 S3 Cu1 139.3(8) . 2_564 ? Cu1 S3 Cu1 70.4(12) 2_554 2_564 ? Cu1 S3 Cu2 40.6(17) 6_557 6_557 ? Cu2 S3 Cu2 108.2(11) 2_564 6_557 ? Cu2 S3 Cu2 108.2(11) 2_554 6_557 ? Bi6 S3 Cu2 80.8(5) 2_564 6_557 ? Bi6 S3 Cu2 80.8(5) 2_554 6_557 ? Bi6 S3 Cu2 15.4(7) 6_557 6_557 ? Pb2 S3 Cu2 140.9(7) . 6_557 ? Cu1 S3 Cu2 66.7(11) 2_554 6_557 ? Cu1 S3 Cu2 66.7(11) 2_564 6_557 ? Cu1 S3 Cu1 60.5(7) 6_557 6_547 ? Cu2 S3 Cu1 172.7(13) 2_564 6_547 ? Cu2 S3 Cu1 61.1(12) 2_554 6_547 ? Bi6 S3 Cu1 142.7(8) 2_564 6_547 ? Bi6 S3 Cu1 60.0(7) 2_554 6_547 ? Bi6 S3 Cu1 63.6(7) 6_557 6_547 ? Pb2 S3 Cu1 95.0(8) . 6_547 ? Cu1 S3 Cu1 65.1(14) 2_554 6_547 ? Cu1 S3 Cu1 125.7(4) 2_564 6_547 ? Cu2 S3 Cu1 68.1(7) 6_557 6_547 ? Cu2 S4 Sb2 108.7(8) . 1_545 ? Cu2 S4 Bi2 108.7(8) . 1_545 ? Sb2 S4 Bi2 0.0 1_545 1_545 ? Cu2 S4 Bi2 108.7(8) . . ? Sb2 S4 Bi2 96.0 1_545 . ? Bi2 S4 Bi2 96.00(15) 1_545 . ? Cu2 S4 Bi6 29.3(12) . . ? Sb2 S4 Bi6 89.54(12) 1_545 . ? Bi2 S4 Bi6 89.54(12) 1_545 . ? Bi2 S4 Bi6 89.54(12) . . ? Cu2 S4 Pb4 104.9(10) . 2_565 ? Sb2 S4 Pb4 143.95(18) 1_545 2_565 ? Bi2 S4 Pb4 143.95(18) 1_545 2_565 ? Bi2 S4 Pb4 85.31(6) . 2_565 ? Bi6 S4 Pb4 126.51(12) . 2_565 ? Cu2 S4 Pb4 104.9(10) . 2 ? Sb2 S4 Pb4 85.31(6) 1_545 2 ? Bi2 S4 Pb4 85.31(6) 1_545 2 ? Bi2 S4 Pb4 143.95(18) . 2 ? Bi6 S4 Pb4 126.51(12) . 2 ? Pb4 S4 Pb4 73.59(10) 2_565 2 ? Cu2 S4 Cu1 45.5(16) . . ? Sb2 S4 Cu1 78.8(7) 1_545 . ? Bi2 S4 Cu1 78.8(7) 1_545 . ? Bi2 S4 Cu1 78.8(7) . . ? Bi6 S4 Cu1 16.2(10) . . ? Pb4 S4 Cu1 136.1(5) 2_565 . ? Pb4 S4 Cu1 136.1(5) 2 . ? Cu2 S4 Cu2 61.5(5) . 1_565 ? Sb2 S4 Cu2 143.7(6) 1_545 1_565 ? Bi2 S4 Cu2 143.7(6) 1_545 1_565 ? Bi2 S4 Cu2 60.0(6) . 1_565 ? Bi6 S4 Cu2 65.4(6) . 1_565 ? Pb4 S4 Cu2 66.2(6) 2_565 1_565 ? Pb4 S4 Cu2 130.5(6) 2 1_565 ? Cu1 S4 Cu2 70.5(7) . 1_565 ? Cu2 S4 Cu2 61.5(5) . 1_545 ? Sb2 S4 Cu2 60.0(6) 1_545 1_545 ? Bi2 S4 Cu2 60.0(6) 1_545 1_545 ? Bi2 S4 Cu2 143.7(6) . 1_545 ? Bi6 S4 Cu2 65.4(6) . 1_545 ? Pb4 S4 Cu2 130.5(6) 2_565 1_545 ? Pb4 S4 Cu2 66.2(6) 2 1_545 ? Cu1 S4 Cu2 70.5(7) . 1_545 ? Cu2 S4 Cu2 123.0(11) 1_565 1_545 ? Cu2 S4 Bi4 164.7(12) . . ? Sb2 S4 Bi4 62.35(9) 1_545 . ? Bi2 S4 Bi4 62.35(9) 1_545 . ? Bi2 S4 Bi4 62.35(9) . . ? Bi6 S4 Bi4 135.41(14) . . ? Pb4 S4 Bi4 87.28(10) 2_565 . ? Pb4 S4 Bi4 87.28(10) 2 . ? Cu1 S4 Bi4 119.3(10) . . ? Cu2 S4 Bi4 117.4(5) 1_565 . ? Cu2 S4 Bi4 117.4(5) 1_545 . ? Bi3 S5 Ag1 95.06(12) . 1_565 ? Bi3 S5 Pb2 95.06(12) . 1_565 ? Ag1 S5 Pb2 0.0 1_565 1_565 ? Bi3 S5 Pb2 95.06(12) . . ? Ag1 S5 Pb2 87.2 1_565 . ? Pb2 S5 Pb2 87.24(13) 1_565 . ? Bi3 S5 Pb4 103.66(12) . 1_565 ? Ag1 S5 Pb4 90.25(3) 1_565 1_565 ? Pb2 S5 Pb4 90.25(3) 1_565 1_565 ? Pb2 S5 Pb4 161.27(17) . 1_565 ? Bi3 S5 Pb4 103.66(12) . . ? Ag1 S5 Pb4 161.27(17) 1_565 . ? Pb2 S5 Pb4 161.27(17) 1_565 . ? Pb2 S5 Pb4 90.25(3) . . ? Pb4 S5 Pb4 86.20(13) 1_565 . ? Bi3 S5 Cu2 161.9(8) . 2_564 ? Ag1 S5 Cu2 72.1(6) 1_565 2_564 ? Pb2 S5 Cu2 72.1(6) 1_565 2_564 ? Pb2 S5 Cu2 72.1(6) . 2_564 ? Pb4 S5 Cu2 89.4(6) 1_565 2_564 ? Pb4 S5 Cu2 89.4(6) . 2_564 ? Bi3 S5 Bi1 61.00(9) . . ? Ag1 S5 Bi1 132.16(8) 1_565 . ? Pb2 S5 Bi1 132.16(8) 1_565 . ? Pb2 S5 Bi1 132.16(8) . . ? Pb4 S5 Bi1 60.67(8) 1_565 . ? Pb4 S5 Bi1 60.67(8) . . ? Cu2 S5 Bi1 137.1(8) 2_564 . ? Bi3 S5 Bi6 163.94(16) . 2_564 ? Ag1 S5 Bi6 73.53(9) 1_565 2_564 ? Pb2 S5 Bi6 73.53(9) 1_565 2_564 ? Pb2 S5 Bi6 73.53(9) . 2_564 ? Pb4 S5 Bi6 87.95(10) 1_565 2_564 ? Pb4 S5 Bi6 87.95(10) . 2_564 ? Cu2 S5 Bi6 2.0(8) 2_564 2_564 ? Bi1 S5 Bi6 135.06(11) . 2_564 ? Bi3 S5 Bi3 56.86(5) . 1_565 ? Ag1 S5 Bi3 58.03(4) 1_565 1_565 ? Pb2 S5 Bi3 58.03(4) 1_565 1_565 ? Pb2 S5 Bi3 128.74(13) . 1_565 ? Pb4 S5 Bi3 63.70(4) 1_565 1_565 ? Pb4 S5 Bi3 134.53(13) . 1_565 ? Cu2 S5 Bi3 121.31(17) 2_564 1_565 ? Bi1 S5 Bi3 74.63(6) . 1_565 ? Bi6 S5 Bi3 121.69(5) 2_564 1_565 ? Bi3 S5 Bi3 56.86(5) . 1_545 ? Ag1 S5 Bi3 128.74(13) 1_565 1_545 ? Pb2 S5 Bi3 128.74(13) 1_565 1_545 ? Pb2 S5 Bi3 58.03(4) . 1_545 ? Pb4 S5 Bi3 134.53(13) 1_565 1_545 ? Pb4 S5 Bi3 63.70(4) . 1_545 ? Cu2 S5 Bi3 121.31(17) 2_564 1_545 ? Bi1 S5 Bi3 74.63(6) . 1_545 ? Bi6 S5 Bi3 121.69(5) 2_564 1_545 ? Bi3 S5 Bi3 113.72(9) 1_565 1_545 ? Sb3 S6 Bi4 0.0 1_565 1_565 ? Sb3 S6 Bi4 98.3 1_565 . ? Bi4 S6 Bi4 98.33(15) 1_565 . ? Sb3 S6 Bi2 92.76(11) 1_565 . ? Bi4 S6 Bi2 92.76(11) 1_565 . ? Bi4 S6 Bi2 92.76(11) . . ? Sb3 S6 Pb3 98.23(12) 1_565 2_565 ? Bi4 S6 Pb3 98.23(12) 1_565 2_565 ? Bi4 S6 Pb3 98.24(12) . 2_565 ? Bi2 S6 Pb3 163.12(17) . 2_565 ? Sb3 S6 Pb4 130.57(8) 1_565 2_565 ? Bi4 S6 Pb4 130.57(8) 1_565 2_565 ? Bi4 S6 Pb4 130.57(8) . 2_565 ? Bi2 S6 Pb4 79.77(11) . 2_565 ? Pb3 S6 Pb4 83.35(11) 2_565 2_565 ? Sb3 S6 Ag1 58.81(9) 1_565 5_567 ? Bi4 S6 Ag1 58.81(9) 1_565 5_567 ? Bi4 S6 Ag1 58.81(9) . 5_567 ? Bi2 S6 Ag1 131.86(13) . 5_567 ? Pb3 S6 Ag1 65.02(8) 2_565 5_567 ? Pb4 S6 Ag1 148.37(12) 2_565 5_567 ? Sb3 S6 Pb2 58.81(9) 1_565 5_567 ? Bi4 S6 Pb2 58.81(9) 1_565 5_567 ? Bi4 S6 Pb2 58.81(9) . 5_567 ? Bi2 S6 Pb2 131.86(13) . 5_567 ? Pb3 S6 Pb2 65.02(8) 2_565 5_567 ? Pb4 S6 Pb2 148.37(12) 2_565 5_567 ? Ag1 S6 Pb2 0.0 5_567 5_567 ? Sb3 S6 Sb2 129.48(13) 1_565 1_545 ? Bi4 S6 Sb2 129.48(13) 1_565 1_545 ? Bi4 S6 Sb2 54.66(5) . 1_545 ? Bi2 S6 Sb2 53.4 . 1_545 ? Pb3 S6 Sb2 124.82(5) 2_565 1_545 ? Pb4 S6 Sb2 83.92(7) 2_565 1_545 ? Ag1 S6 Sb2 113.47(6) 5_567 1_545 ? Pb2 S6 Sb2 113.47(6) 5_567 1_545 ? Sb3 S6 Bi2 129.48(13) 1_565 1_545 ? Bi4 S6 Bi2 129.48(13) 1_565 1_545 ? Bi4 S6 Bi2 54.66(5) . 1_545 ? Bi2 S6 Bi2 53.36(4) . 1_545 ? Pb3 S6 Bi2 124.82(5) 2_565 1_545 ? Pb4 S6 Bi2 83.92(7) 2_565 1_545 ? Ag1 S6 Bi2 113.47(6) 5_567 1_545 ? Pb2 S6 Bi2 113.47(6) 5_567 1_545 ? Sb2 S6 Bi2 0.0 1_545 1_545 ? Bi3 S7 Bi3 91.79(14) 1_545 . ? Bi3 S7 Pb2 90.31(12) 1_545 . ? Bi3 S7 Pb2 90.31(12) . . ? Bi3 S7 Sb3 92.46(2) 1_545 5_557 ? Bi3 S7 Sb3 173.49(16) . 5_557 ? Pb2 S7 Sb3 84.73(10) . 5_557 ? Bi3 S7 Bi4 92.46(2) 1_545 5_557 ? Bi3 S7 Bi4 173.49(16) . 5_557 ? Pb2 S7 Bi4 84.73(10) . 5_557 ? Sb3 S7 Bi4 0.0 5_557 5_557 ? Bi3 S7 Sb3 173.49(16) 1_545 5_567 ? Bi3 S7 Sb3 92.46(2) . 5_567 ? Pb2 S7 Sb3 84.73(10) . 5_567 ? Sb3 S7 Sb3 82.90(12) 5_557 5_567 ? Bi4 S7 Sb3 82.90(12) 5_557 5_567 ? Bi3 S7 Bi4 173.49(16) 1_545 5_567 ? Bi3 S7 Bi4 92.46(2) . 5_567 ? Pb2 S7 Bi4 84.73(10) . 5_567 ? Sb3 S7 Bi4 82.9 5_557 5_567 ? Bi4 S7 Bi4 82.90(12) 5_557 5_567 ? Sb3 S7 Bi4 0.0 5_567 5_567 ? Bi3 S7 Bi1 95.59(11) 1_545 5_567 ? Bi3 S7 Bi1 95.59(11) . 5_567 ? Pb2 S7 Bi1 171.51(18) . 5_567 ? Sb3 S7 Bi1 88.91(11) 5_557 5_567 ? Bi4 S7 Bi1 88.91(11) 5_557 5_567 ? Sb3 S7 Bi1 88.91(11) 5_567 5_567 ? Bi4 S7 Bi1 88.91(11) 5_567 5_567 ? Bi3 S7 Bi3 57.39(8) 1_545 5_567 ? Bi3 S7 Bi3 57.39(8) . 5_567 ? Pb2 S7 Bi3 129.71(14) . 5_567 ? Sb3 S7 Bi3 129.12(9) 5_557 5_567 ? Bi4 S7 Bi3 129.12(9) 5_557 5_567 ? Sb3 S7 Bi3 129.12(9) 5_567 5_567 ? Bi4 S7 Bi3 129.12(9) 5_567 5_567 ? Bi1 S7 Bi3 58.78(7) 5_567 5_567 ? Bi3 S7 Ag1 54.93(5) 1_545 1_545 ? Bi3 S7 Ag1 125.52(14) . 1_545 ? Pb2 S7 Ag1 53.6 . 1_545 ? Sb3 S7 Ag1 54.05(4) 5_557 1_545 ? Bi4 S7 Ag1 54.05(4) 5_557 1_545 ? Sb3 S7 Ag1 118.56(12) 5_567 1_545 ? Bi4 S7 Ag1 118.56(12) 5_567 1_545 ? Bi1 S7 Ag1 125.96(5) 5_567 1_545 ? Bi3 S7 Ag1 112.29(6) 5_567 1_545 ? Bi3 S7 Pb2 54.93(5) 1_545 1_545 ? Bi3 S7 Pb2 125.52(14) . 1_545 ? Pb2 S7 Pb2 53.58(4) . 1_545 ? Sb3 S7 Pb2 54.05(4) 5_557 1_545 ? Bi4 S7 Pb2 54.05(4) 5_557 1_545 ? Sb3 S7 Pb2 118.56(12) 5_567 1_545 ? Bi4 S7 Pb2 118.56(12) 5_567 1_545 ? Bi1 S7 Pb2 125.96(5) 5_567 1_545 ? Bi3 S7 Pb2 112.29(6) 5_567 1_545 ? Ag1 S7 Pb2 0.0 1_545 1_545 ? Bi4 S8 Ag1 96.48(12) . 5_557 ? Bi4 S8 Pb2 96.48(12) . 5_557 ? Ag1 S8 Pb2 0.0 5_557 5_557 ? Bi4 S8 Ag1 96.48(12) . 5_567 ? Ag1 S8 Ag1 88.10(13) 5_557 5_567 ? Pb2 S8 Ag1 88.10(13) 5_557 5_567 ? Bi4 S8 Pb2 96.48(12) . 5_567 ? Ag1 S8 Pb2 88.1 5_557 5_567 ? Pb2 S8 Pb2 88.10(13) 5_557 5_567 ? Ag1 S8 Pb2 0.0 5_567 5_567 ? Bi4 S8 Pb3 98.84(12) . 2_565 ? Ag1 S8 Pb3 164.20(16) 5_557 2_565 ? Pb2 S8 Pb3 164.20(16) 5_557 2_565 ? Ag1 S8 Pb3 93.98(3) 5_567 2_565 ? Pb2 S8 Pb3 93.98(3) 5_567 2_565 ? Bi4 S8 Pb3 98.84(12) . 2 ? Ag1 S8 Pb3 93.98(3) 5_557 2 ? Pb2 S8 Pb3 93.98(3) 5_557 2 ? Ag1 S8 Pb3 164.20(16) 5_567 2 ? Pb2 S8 Pb3 164.20(16) 5_567 2 ? Pb3 S8 Pb3 79.90(11) 2_565 2 ? Bi4 S8 Cu1 147.9(5) . 2_565 ? Ag1 S8 Cu1 110.6(8) 5_557 2_565 ? Pb2 S8 Cu1 110.6(8) 5_557 2_565 ? Ag1 S8 Cu1 68.4(8) 5_567 2_565 ? Pb2 S8 Cu1 68.4(8) 5_567 2_565 ? Pb3 S8 Cu1 56.3(9) 2_565 2_565 ? Pb3 S8 Cu1 96.3(8) 2 2_565 ? Bi4 S8 Cu1 147.9(5) . 2 ? Ag1 S8 Cu1 68.4(8) 5_557 2 ? Pb2 S8 Cu1 68.4(8) 5_557 2 ? Ag1 S8 Cu1 110.6(8) 5_567 2 ? Pb2 S8 Cu1 110.6(8) 5_567 2 ? Pb3 S8 Cu1 96.3(8) 2_565 2 ? Pb3 S8 Cu1 56.3(9) 2 2 ? Cu1 S8 Cu1 62.3(9) 2_565 2 ? Bi4 S8 Cu2 137.4(6) . 6_558 ? Ag1 S8 Cu2 55.7(3) 5_557 6_558 ? Pb2 S8 Cu2 55.7(3) 5_557 6_558 ? Ag1 S8 Cu2 55.7(3) 5_567 6_558 ? Pb2 S8 Cu2 55.7(3) 5_567 6_558 ? Pb3 S8 Cu2 113.3(4) 2_565 6_558 ? Pb3 S8 Cu2 113.3(4) 2 6_558 ? Cu1 S8 Cu2 57.3(10) 2_565 6_558 ? Cu1 S8 Cu2 57.3(10) 2 6_558 ? Bi4 S8 Sb3 57.9 . 1_545 ? Ag1 S8 Sb3 58.07(4) 5_557 1_545 ? Pb2 S8 Sb3 58.07(4) 5_557 1_545 ? Ag1 S8 Sb3 130.46(12) 5_567 1_545 ? Pb2 S8 Sb3 130.46(12) 5_567 1_545 ? Pb3 S8 Sb3 128.73(12) 2_565 1_545 ? Pb3 S8 Sb3 62.47(4) 2 1_545 ? Cu1 S8 Sb3 152.6(5) 2_565 1_545 ? Cu1 S8 Sb3 90.7(5) 2 1_545 ? Cu2 S8 Sb3 113.0(2) 6_558 1_545 ? Bi1 S9 Pb3 101.28(12) . 1_565 ? Bi1 S9 Pb3 101.28(12) . . ? Pb3 S9 Pb3 85.78(12) 1_565 . ? Bi1 S9 Pb4 96.18(11) . 1_565 ? Pb3 S9 Pb4 92.60(3) 1_565 1_565 ? Pb3 S9 Pb4 162.44(16) . 1_565 ? Bi1 S9 Pb4 96.19(11) . . ? Pb3 S9 Pb4 162.44(16) 1_565 . ? Pb3 S9 Pb4 92.60(3) . . ? Pb4 S9 Pb4 83.70(11) 1_565 . ? Bi1 S9 Sb3 165.32(15) . 2_564 ? Pb3 S9 Sb3 68.40(8) 1_565 2_564 ? Pb3 S9 Sb3 68.40(8) . 2_564 ? Pb4 S9 Sb3 94.73(9) 1_565 2_564 ? Pb4 S9 Sb3 94.73(9) . 2_564 ? Bi1 S9 Bi4 165.32(15) . 2_564 ? Pb3 S9 Bi4 68.40(8) 1_565 2_564 ? Pb3 S9 Bi4 68.40(8) . 2_564 ? Pb4 S9 Bi4 94.73(9) 1_565 2_564 ? Pb4 S9 Bi4 94.73(9) . 2_564 ? Sb3 S9 Bi4 0.0 2_564 2_564 ? Bi1 S9 Bi1 57.41(4) . 1_565 ? Pb3 S9 Bi1 62.09(4) 1_565 1_565 ? Pb3 S9 Bi1 132.75(12) . 1_565 ? Pb4 S9 Bi1 59.73(4) 1_565 1_565 ? Pb4 S9 Bi1 128.33(12) . 1_565 ? Sb3 S9 Bi1 121.40(5) 2_564 1_565 ? Bi4 S9 Bi1 121.40(5) 2_564 1_565 ? Bi1 S9 Bi1 57.41(4) . 1_545 ? Pb3 S9 Bi1 132.75(12) 1_565 1_545 ? Pb3 S9 Bi1 62.09(4) . 1_545 ? Pb4 S9 Bi1 128.33(12) 1_565 1_545 ? Pb4 S9 Bi1 59.73(4) . 1_545 ? Sb3 S9 Bi1 121.40(5) 2_564 1_545 ? Bi4 S9 Bi1 121.40(5) 2_564 1_545 ? Bi1 S9 Bi1 114.82(9) 1_565 1_545 ? Bi1 S9 Bi2 54.71(8) . . ? Pb3 S9 Bi2 62.40(8) 1_565 . ? Pb3 S9 Bi2 62.40(8) . . ? Pb4 S9 Bi2 131.59(8) 1_565 . ? Pb4 S9 Bi2 131.59(8) . . ? Sb3 S9 Bi2 110.62(9) 2_564 . ? Bi4 S9 Bi2 110.62(9) 2_564 . ? Bi1 S9 Bi2 71.87(5) 1_565 . ? Bi1 S9 Bi2 71.87(5) 1_545 . ? Bi1 S9 Bi3 53.21(8) . . ? Pb3 S9 Bi3 133.05(7) 1_565 . ? Pb3 S9 Bi3 133.05(7) . . ? Pb4 S9 Bi3 58.28(7) 1_565 . ? Pb4 S9 Bi3 58.28(7) . . ? Sb3 S9 Bi3 141.47(10) 2_564 . ? Bi4 S9 Bi3 141.47(10) 2_564 . ? Bi1 S9 Bi3 71.18(5) 1_565 . ? Bi1 S9 Bi3 71.18(5) 1_545 . ? Bi2 S9 Bi3 107.92(8) . . ? Bi1 S10 Bi1 92.63(14) 1_545 . ? Bi1 S10 Pb4 95.46(12) 1_545 . ? Bi1 S10 Pb4 95.46(12) . . ? Bi1 S10 Bi3 167.34(18) 1_545 . ? Bi1 S10 Bi3 90.93(3) . . ? Pb4 S10 Bi3 96.29(11) . . ? Bi1 S10 Bi3 90.93(3) 1_545 1_545 ? Bi1 S10 Bi3 167.34(18) . 1_545 ? Pb4 S10 Bi3 96.29(11) . 1_545 ? Bi3 S10 Bi3 83.12(12) . 1_545 ? Bi1 S10 Bi3 91.10(11) 1_545 5_567 ? Bi1 S10 Bi3 91.10(11) . 5_567 ? Pb4 S10 Bi3 170.49(17) . 5_567 ? Bi3 S10 Bi3 76.68(10) . 5_567 ? Bi3 S10 Bi3 76.68(10) 1_545 5_567 ? Bi1 S10 Pb4 57.66(5) 1_545 1_545 ? Bi1 S10 Pb4 130.17(14) . 1_545 ? Pb4 S10 Pb4 54.68(4) . 1_545 ? Bi3 S10 Pb4 127.20(12) . 1_545 ? Bi3 S10 Pb4 61.45(4) 1_545 1_545 ? Bi3 S10 Pb4 124.77(5) 5_567 1_545 ? Bi1 S10 Pb4 130.17(14) 1_545 1_565 ? Bi1 S10 Pb4 57.66(5) . 1_565 ? Pb4 S10 Pb4 54.68(4) . 1_565 ? Bi3 S10 Pb4 61.45(4) . 1_565 ? Bi3 S10 Pb4 127.20(12) 1_545 1_565 ? Bi3 S10 Pb4 124.77(5) 5_567 1_565 ? Pb4 S10 Pb4 109.35(9) 1_545 1_565 ? Bi1 S10 Pb2 128.77(8) 1_545 . ? Bi1 S10 Pb2 128.77(8) . . ? Pb4 S10 Pb2 57.14(8) . . ? Bi3 S10 Pb2 55.79(7) . . ? Bi3 S10 Pb2 55.79(7) 1_545 . ? Bi3 S10 Pb2 113.35(12) 5_567 . ? Pb4 S10 Pb2 71.71(5) 1_545 . ? Pb4 S10 Pb2 71.71(5) 1_565 . ? Bi1 S10 Pb3 57.77(9) 1_545 . ? Bi1 S10 Pb3 57.77(9) . . ? Pb4 S10 Pb3 58.46(8) . . ? Bi3 S10 Pb3 133.49(8) . . ? Bi3 S10 Pb3 133.49(8) 1_545 . ? Bi3 S10 Pb3 131.05(12) 5_567 . ? Pb4 S10 Pb3 72.40(6) 1_545 . ? Pb4 S10 Pb3 72.40(6) 1_565 . ? Pb2 S10 Pb3 115.60(9) . . ? Bi1 S10 Bi4 57.00(8) 1_545 . ? Bi1 S10 Bi4 57.00(8) . . ? Pb4 S10 Bi4 135.87(14) . . ? Bi3 S10 Bi4 115.90(10) . . ? Bi3 S10 Bi4 115.90(10) 1_545 . ? Bi3 S10 Bi4 53.65(6) 5_567 . ? Pb4 S10 Bi4 114.52(6) 1_545 . ? Pb4 S10 Bi4 114.52(6) 1_565 . ? Pb2 S10 Bi4 167.00(11) . . ? Pb3 S10 Bi4 77.41(7) . . ? _refine_diff_density_max 2.140 _refine_diff_density_min -2.166 _refine_diff_density_rms 0.433 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in Pnma CELL 0.71073 23.7878 4.0566 19.1026 90.000 90.000 90.000 ZERR 8.00 0.0009 0.0003 0.0008 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, - Z SYMM 1/2 + X, 1/2 - Y, 1/2 - Z SFAC S AG SB PB BI CU FE UNIT 40 0.5 2 14.8 14 0.3 0.4 MERG 2 OMIT 5 0 2 OMIT 7 1 1 conn 6 6 Bi1 conn 6 6 Bi2 conn 6 6 Bi4 conn 6 6 Sb2 conn 6 6 Sb3 conn 6 6 Pb2 conn 6 6 Ag1 conn 6 6 Bi3 conn 9 6 Pb3 conn 9 6 Pb4 conn 9 6 Bi6 conn 9 6 Cu1 conn 6 6 Cu2 shel 100 .86 eadp Bi1 Sb1 exyz Bi1 Sb1 eadp Bi2 Sb2 exyz Bi2 Sb2 eadp Bi4 Sb3 exyz Bi4 Sb3 eadp Pb2 Ag1 exyz Pb2 Ag1 eadp Bi6 Cu1 Cu2 FMAP 2 ACTA BOND LIST 4 L.S. 11 WGHT 0.040000 FVAR 0.05117 0.89393 0.80757 0.96008 BI1 5 0.155168 0.750000 0.983084 10.50000 0.01490 0.02114 = 0.02590 0.00000 -0.00038 0.00000 BI2 5 0.302799 0.750000 1.093795 20.50000 0.01525 0.02309 = 0.02687 0.00000 0.00021 0.00000 SB2 3 0.302799 0.750000 1.093795 -20.50000 0.01525 0.02309 = 0.02687 0.00000 0.00021 0.00000 BI4 5 0.171548 0.250000 1.187496 30.50000 0.01744 0.02131 = 0.02585 0.00000 0.00185 0.00000 SB3 3 0.171548 0.250000 1.187496 -30.50000 0.01744 0.02131 = 0.02585 0.00000 0.00185 0.00000 PB2 4 -0.040450 0.250000 0.724477 40.50000 0.01923 0.02581 = 0.03338 0.00000 0.00049 0.00000 AG1 2 -0.040450 0.250000 0.724477 -40.50000 0.01923 0.02581 = 0.03338 0.00000 0.00049 0.00000 BI3 5 -0.010229 0.750000 0.908824 10.50000 0.02182 0.02593 = 0.03411 0.00000 0.00009 0.00000 PB3 4 0.294398 0.250000 0.884479 10.50000 0.02334 0.02480 = 0.04022 0.00000 0.00009 0.00000 PB4 4 0.126563 0.250000 0.793692 10.50000 0.02613 0.02799 = 0.03142 0.00000 0.00022 0.00000 BI6 5 0.434726 0.250000 1.034784 0.44928 0.01996 0.02788 = 0.03721 0.00000 -0.00301 0.00000 CU1 6 0.417869 0.250000 0.974867 0.01927 0.01996 0.02788 = 0.03721 0.00000 -0.00301 0.00000 CU2 6 0.448278 0.250000 1.106014 0.02462 0.01996 0.02788 = 0.03721 0.00000 -0.00301 0.00000 S1 1 0.361440 0.750000 0.978150 10.50000 0.01997 0.02440 = 0.02386 0.00000 0.00120 0.00000 S2 1 0.229934 0.250000 1.029404 10.50000 0.01729 0.02503 = 0.02954 0.00000 -0.00514 0.00000 S3 1 0.000749 0.250000 0.586236 10.50000 0.02906 0.02642 = 0.03444 0.00000 0.00165 0.00000 S4 1 0.363540 0.250000 1.152282 10.50000 0.01906 0.03297 = 0.03031 0.00000 -0.00549 0.00000 S5 1 0.035879 0.750000 0.782627 10.50000 0.01570 0.02681 = 0.02739 0.00000 0.00167 0.00000 S6 1 0.237277 0.750000 1.228998 10.50000 0.01188 0.02654 = 0.02708 0.00000 0.00002 0.00000 S7 1 -0.086821 0.250000 0.870155 10.50000 0.01950 0.02804 = 0.02769 0.00000 -0.00233 0.00000 S8 1 0.124809 0.250000 1.307364 10.50000 0.01467 0.02285 = 0.02292 0.00000 0.00321 0.00000 S9 1 0.204396 0.750000 0.861968 10.50000 0.01229 0.02435 = 0.02077 0.00000 0.00302 0.00000 S10 1 0.083723 0.250000 0.934413 10.50000 0.01407 0.02627 = 0.03023 0.00000 -0.00037 0.00000 HKLF 4 REM shelxt_a.res in Pnma REM R1 = 0.0310 for 1516 Fo > 4sig(Fo) and 0.0386 for all 1756 data REM 119 parameters refined using 0 restraints END WGHT 0.0400 0.0000 REM Highest difference peak 2.140, deepest hole -2.166, 1-sigma level 0.433 Q1 1 0.3018 0.7500 1.1453 10.50000 0.05 2.14 Q2 1 0.1545 0.7500 1.0368 10.50000 0.05 1.98 Q3 1 -0.0087 0.7500 0.8552 10.50000 0.05 1.83 Q4 1 0.1723 0.2500 1.2394 10.50000 0.05 1.81 Q5 1 -0.0419 0.2500 0.6717 10.50000 0.05 1.80 Q6 1 0.1711 0.2500 1.1360 10.50000 0.05 1.79 Q7 1 0.3028 0.7500 1.0411 10.50000 0.05 1.77 Q8 1 -0.0385 0.2500 0.7754 10.50000 0.05 1.75 Q9 1 0.1525 0.7500 0.9313 10.50000 0.05 1.61 Q10 1 0.1232 0.2500 0.8398 10.50000 0.05 1.57 Q11 1 0.2934 0.2500 0.9338 10.50000 0.05 1.56 Q12 1 -0.0090 0.7500 0.9658 10.50000 0.05 1.54 Q13 1 0.1314 0.2500 0.7418 10.50000 0.05 1.44 Q14 1 -0.0614 0.0318 0.7173 11.00000 0.05 1.37 Q15 1 0.2959 0.2500 0.8334 10.50000 0.05 1.33 Q16 1 0.1466 0.0337 0.8010 11.00000 0.05 1.32 Q17 1 0.3291 0.9388 1.1076 11.00000 0.05 1.29 Q18 1 -0.0193 0.0173 0.7306 11.00000 0.05 1.27 Q19 1 0.3163 0.0574 0.8712 11.00000 0.05 1.21 Q20 1 0.0178 0.9853 0.9172 11.00000 0.05 1.21 ; _shelx_res_checksum 74123 _shelx_hkl_file ; 3 0 0 3.75 0.62 4 0 0 2.20 0.75 5 0 0 3.55 1.02 6 0 0 1287.62 23.55 7 0 0 4.46 1.45 8 0 0 191.44 6.86 9 0 0 0.10 1.06 10 0 0 4.88 1.56 11 0 0 3.31 1.32 12 0 0 215.80 8.87 13 0 0 1.99 1.73 14 0 0 274.60 10.81 15 0 0 8.64 2.49 16 0 0 80.91 6.14 17 0 0 1.42 1.38 18 0 0 5.78 2.29 19 0 0 4.73 2.52 20 0 0 53.73 5.76 21 0 0 -0.73 1.95 22 0 0 75.23 7.27 23 0 0 4.60 2.54 24 0 0 303.91 15.54 25 0 0 1.04 2.13 26 0 0 28.05 5.15 27 0 0 -0.56 2.10 28 0 0 57.81 7.68 29 0 0 0.69 2.83 3 0 -1 2.54 0.59 3 0 1 1.54 0.64 4 0 -1 2.90 0.69 4 0 1 1.65 0.82 5 0 1 11.78 1.42 5 0 -1 10.19 1.22 6 0 1 987.33 19.28 6 0 -1 989.06 18.65 7 0 1 2045.31 35.52 7 0 -1 1956.82 34.56 8 0 -1 182.15 6.54 8 0 1 188.81 7.10 9 0 -1 1.02 1.05 9 0 1 0.47 1.29 10 0 -1 22.60 2.60 10 0 1 29.66 3.17 11 0 -1 47.42 3.77 11 0 1 50.83 4.11 12 0 -1 73.30 5.02 12 0 1 76.14 5.24 13 0 -1 653.56 17.43 13 0 1 675.13 18.17 14 0 -1 375.00 12.86 14 0 1 375.02 13.16 15 0 -1 857.10 22.05 15 0 1 820.89 21.96 16 0 1 234.04 10.78 16 0 -1 234.91 10.57 17 0 -1 21.95 3.45 17 0 1 19.30 3.22 18 0 -1 68.33 5.93 18 0 1 60.79 5.71 19 0 -1 7.02 2.66 19 0 1 2.83 1.93 20 0 1 13.44 3.32 20 0 -1 16.21 3.26 21 0 1 4.90 1.96 21 0 -1 4.15 2.21 22 0 1 19.16 3.96 22 0 -1 22.33 4.17 23 0 -1 58.89 6.46 23 0 1 53.61 6.44 24 0 1 61.89 7.34 24 0 -1 69.99 7.33 25 0 1 3.98 2.30 25 0 -1 8.06 2.82 26 0 -1 16.46 4.15 26 0 1 18.48 4.17 27 0 -1 9.31 3.45 27 0 1 6.21 2.37 28 0 -1 5.39 3.28 28 0 1 2.31 2.68 29 0 1 151.18 12.23 29 0 -1 160.54 12.57 -2 0 -2 18.33 1.61 2 0 -2 16.15 1.10 3 0 -2 1.44 0.55 3 0 2 1.15 0.73 4 0 2 25.03 2.00 4 0 -2 22.40 1.64 5 0 -2 19.25 1.75 5 0 2 18.68 2.00 6 0 -2 0.26 0.79 6 0 2 1.17 1.05 7 0 2 226.10 7.67 7 0 -2 227.93 6.95 8 0 -2 123.01 5.17 8 0 2 121.86 5.73 9 0 2 59.55 4.16 9 0 -2 57.87 3.75 10 0 -2 51.80 3.77 10 0 2 51.96 4.05 11 0 -2 132.74 6.42 11 0 2 143.82 7.04 12 0 -2 670.17 17.28 12 0 2 703.00 18.48 13 0 -2 550.54 15.71 13 0 2 558.21 16.49 14 0 2 1209.06 27.92 14 0 -2 1186.96 27.06 15 0 2 2.47 1.90 15 0 -2 5.29 2.36 16 0 -2 2.17 1.51 16 0 2 3.81 2.14 17 0 -2 176.47 9.35 17 0 2 176.61 9.49 18 0 -2 2.87 2.18 18 0 2 2.22 1.75 19 0 2 162.95 9.82 19 0 -2 172.22 9.75 20 0 2 286.59 13.77 20 0 -2 288.04 13.20 21 0 2 40.84 5.50 21 0 -2 46.96 5.40 22 0 2 323.37 15.39 22 0 -2 321.48 14.85 23 0 2 234.92 13.46 23 0 -2 225.61 12.60 24 0 2 382.09 17.71 24 0 -2 398.85 17.58 25 0 2 3.69 2.35 25 0 -2 7.42 3.27 26 0 2 22.23 4.25 26 0 -2 25.95 4.86 27 0 -2 7.55 3.50 27 0 2 7.14 3.17 28 0 -2 23.09 4.81 28 0 2 23.30 5.16 29 0 -2 4.10 3.08 29 0 2 7.85 4.16 0 0 -3 1.21 1.05 0 0 3 4.26 1.81 1 0 -3 100.65 3.90 1 0 3 107.85 5.77 1 0 -3 86.70 3.94 -1 0 3 97.93 3.72 -1 0 -3 112.61 4.39 1 0 3 124.20 4.79 2 0 -3 189.82 5.22 -2 0 -3 182.03 5.49 -2 0 3 188.02 4.81 2 0 3 185.49 5.98 3 0 -3 18.02 1.50 3 0 -3 15.64 1.28 -3 0 -3 18.40 1.90 4 0 3 16.65 2.10 4 0 -3 12.55 1.29 5 0 -3 228.94 6.58 5 0 3 229.64 7.49 6 0 -3 426.70 10.14 6 0 3 418.38 11.23 7 0 -3 3.60 1.17 7 0 3 1.29 1.16 8 0 3 80.80 4.79 8 0 -3 79.11 4.11 9 0 -3 16.03 2.12 9 0 3 16.62 2.42 10 0 -3 697.22 16.60 10 0 3 720.71 17.95 11 0 -3 110.26 5.76 11 0 3 118.48 6.47 12 0 3 59.18 4.79 12 0 -3 55.08 4.22 13 0 -3 1.54 1.25 13 0 3 -1.03 1.57 14 0 3 59.00 5.13 14 0 -3 57.82 4.76 15 0 3 49.24 4.98 15 0 -3 41.24 4.17 16 0 -3 249.92 10.83 16 0 3 255.84 11.75 17 0 -3 622.01 18.99 17 0 3 633.38 20.19 18 0 3 128.02 8.63 18 0 -3 129.71 8.22 19 0 -3 216.09 10.93 19 0 3 205.96 11.36 20 0 3 141.45 9.59 20 0 -3 150.60 9.58 21 0 3 116.74 8.87 21 0 -3 123.56 8.77 22 0 -3 1.86 2.10 22 0 3 2.97 2.30 23 0 3 79.99 7.74 23 0 -3 77.46 7.45 24 0 3 216.77 13.12 24 0 -3 225.11 13.10 25 0 -3 131.58 10.06 25 0 3 124.21 10.32 26 0 -3 37.41 5.79 26 0 3 25.61 5.03 27 0 -3 55.81 7.10 27 0 3 47.19 6.93 28 0 -3 3.26 3.46 28 0 3 4.22 3.34 29 0 3 67.92 8.35 29 0 -3 66.39 8.05 0 0 -4 36.38 2.90 0 0 4 34.14 2.68 0 0 4 42.79 3.99 1 0 4 30.16 3.76 1 0 -4 24.26 2.65 -1 0 -4 27.91 2.57 1 0 4 27.02 2.42 -1 0 4 26.89 2.56 1 0 -4 27.15 2.67 -1 0 4 25.37 2.21 -2 0 4 330.81 8.16 -2 0 -4 335.27 8.63 -2 0 4 325.70 8.82 2 0 4 345.24 9.61 2 0 -4 329.73 8.38 2 0 -4 337.81 8.61 3 0 -4 454.42 10.26 -3 0 4 431.45 9.87 -3 0 -4 442.62 10.78 -3 0 4 439.70 9.58 3 0 -4 452.28 9.63 -3 0 4 420.45 10.86 3 0 4 443.99 11.73 4 0 -4 634.44 13.11 4 0 -4 601.73 12.23 -4 0 4 606.99 12.76 -4 0 -4 637.47 14.44 5 0 -4 716.75 14.72 -5 0 -4 697.57 16.34 5 0 -4 689.73 13.64 -5 0 4 680.11 14.11 6 0 -4 88.18 4.21 6 0 4 87.33 5.02 -6 0 4 81.54 3.79 7 0 -4 2.75 1.33 7 0 4 1.21 1.41 -7 0 4 0.65 0.77 8 0 4 38.82 3.43 -8 0 4 45.36 2.99 8 0 -4 42.64 3.23 9 0 4 112.12 6.03 9 0 -4 108.11 5.23 10 0 4 2875.64 52.87 10 0 -4 2980.23 51.23 11 0 -4 707.30 17.35 11 0 4 683.12 18.36 12 0 -4 15.69 2.76 12 0 4 15.68 2.62 13 0 4 426.53 14.36 13 0 -4 407.11 13.19 14 0 4 154.39 8.47 14 0 -4 150.29 7.73 15 0 4 78.73 6.19 15 0 -4 78.00 5.67 16 0 -4 79.38 6.13 16 0 4 84.95 6.72 17 0 -4 425.60 15.29 17 0 4 430.79 16.26 18 0 4 79.51 6.94 18 0 -4 91.69 6.99 19 0 -4 5.17 2.43 19 0 4 1.26 2.07 20 0 -4 109.60 7.89 20 0 4 110.24 8.42 21 0 4 24.09 4.28 21 0 -4 15.20 3.37 22 0 -4 16.09 3.30 22 0 4 21.02 4.26 23 0 -4 0.49 1.75 23 0 4 6.37 2.91 24 0 4 19.24 4.20 24 0 -4 22.85 4.57 25 0 -4 1.02 2.32 25 0 4 9.41 3.56 26 0 4 93.08 9.12 26 0 -4 91.81 8.84 27 0 -4 93.08 9.04 27 0 4 86.85 8.94 28 0 -4 19.22 5.01 28 0 4 7.10 3.41 29 0 4 8.72 4.04 29 0 -4 6.66 3.12 0 0 -5 12.68 3.16 0 0 5 11.47 3.31 0 0 -5 13.79 2.37 0 0 5 16.60 2.25 1 0 5 4.17 1.39 -1 0 5 4.66 1.34 -1 0 -5 2.39 1.39 -1 0 5 4.72 2.00 1 0 -5 2.98 1.87 1 0 5 1.78 2.27 1 0 -5 1.91 1.45 2 0 -5 357.81 11.75 2 0 -5 415.91 10.94 -2 0 5 397.38 10.81 2 0 5 455.86 14.47 2 0 5 504.01 12.94 -2 0 5 408.09 10.56 2 0 -5 420.48 10.99 -2 0 -5 445.27 11.40 -3 0 5 4397.75 69.53 -3 0 5 4193.94 70.02 3 0 5 4609.62 73.02 -3 0 5 4470.99 71.06 3 0 -5 4573.64 70.65 -3 0 -5 4131.56 70.36 3 0 -5 4233.48 69.51 -4 0 -5 47.68 3.96 -4 0 5 41.85 2.57 -4 0 5 42.67 2.79 -4 0 -5 42.64 3.28 -4 0 5 43.08 3.24 4 0 -5 43.34 2.70 4 0 -5 41.75 2.94 5 0 -5 452.86 10.30 -5 0 -5 472.21 12.55 5 0 -5 448.24 11.32 -5 0 -5 482.09 13.59 -5 0 5 442.68 10.75 6 0 -5 0.57 0.84 -6 0 -5 2.72 1.71 -6 0 5 2.09 0.94 6 0 -5 2.63 1.24 7 0 -5 1.07 0.71 -7 0 5 1.38 0.79 7 0 -5 1.45 1.24 8 0 5 40.04 3.69 8 0 -5 44.66 3.44 9 0 5 6.18 1.88 9 0 -5 2.63 1.16 10 0 5 508.99 15.10 10 0 -5 504.55 13.86 11 0 -5 2.14 1.12 11 0 5 2.53 1.72 12 0 5 44.91 4.43 12 0 -5 39.68 3.72 13 0 -5 89.94 5.68 13 0 5 81.39 5.99 14 0 5 1.29 1.55 14 0 -5 2.88 1.38 15 0 -5 18.11 2.97 15 0 5 17.19 3.17 16 0 5 57.15 5.60 16 0 -5 61.30 5.37 17 0 5 48.85 5.25 17 0 -5 49.69 5.06 18 0 -5 5.88 2.32 18 0 5 6.36 2.59 19 0 5 12.81 3.24 19 0 -5 13.71 3.08 20 0 5 181.48 11.27 20 0 -5 190.34 10.71 21 0 -5 51.69 5.86 21 0 5 51.50 6.15 22 0 -5 2.22 1.90 22 0 5 2.40 2.47 23 0 5 39.72 5.64 23 0 -5 36.76 5.33 24 0 5 43.44 6.20 24 0 -5 44.11 5.93 25 0 5 142.82 11.17 25 0 -5 154.37 11.04 26 0 -5 1.57 2.08 26 0 5 -0.20 2.67 27 0 5 107.46 10.20 27 0 -5 115.08 10.37 28 0 -5 30.31 5.57 28 0 5 25.76 5.24 29 0 5 3.86 3.49 29 0 -5 0.99 2.88 0 0 -6 137.85 6.63 0 0 6 143.89 8.46 0 0 -6 134.47 8.23 0 0 6 134.00 6.04 1 0 6 0.08 2.39 -1 0 6 0.35 1.96 1 0 6 0.21 1.11 -1 0 -6 1.02 1.44 -1 0 6 -0.31 1.31 1 0 -6 2.24 1.80 1 0 -6 0.71 1.89 2 0 -6 302.11 9.72 -2 0 6 279.07 9.27 -2 0 -6 285.15 9.11 2 0 6 299.22 9.92 -2 0 6 293.67 9.04 2 0 6 277.08 11.39 2 0 -6 303.37 9.94 -3 0 6 819.72 17.45 3 0 -6 803.48 17.66 -3 0 -6 835.81 18.17 -3 0 6 792.42 18.09 3 0 -6 815.21 18.34 3 0 6 801.87 21.63 -4 0 -6 1545.76 29.60 -4 0 6 1566.83 30.25 4 0 -6 1595.70 28.49 -4 0 6 1527.26 28.22 -4 0 6 1549.79 29.04 4 0 -6 1601.65 29.93 4 0 6 1583.31 32.65 -5 0 -6 241.37 8.62 5 0 -6 238.02 8.13 -5 0 6 239.55 7.62 -5 0 6 231.55 8.68 5 0 -6 253.23 7.27 -5 0 -6 260.61 10.40 -6 0 -6 2.02 1.44 -6 0 -6 2.76 1.54 -6 0 6 2.03 1.10 6 0 -6 3.61 1.36 6 0 -6 1.11 0.77 7 0 -6 24.82 2.71 -7 0 6 19.03 2.07 -7 0 -6 23.80 3.04 7 0 -6 23.90 2.10 -8 0 -6 2.21 1.53 8 0 -6 0.31 0.79 8 0 -6 1.87 1.14 -9 0 -6 1278.90 28.35 9 0 -6 1278.66 26.72 10 0 -6 959.36 21.90 10 0 6 945.23 23.68 11 0 -6 166.86 7.64 11 0 6 160.25 8.48 12 0 -6 210.43 8.92 12 0 6 213.20 10.03 13 0 6 0.38 1.40 13 0 -6 1.30 1.36 14 0 -6 3.02 1.58 14 0 6 -1.58 1.71 15 0 -6 6.11 2.14 15 0 6 7.69 2.55 16 0 6 91.49 7.25 16 0 -6 91.92 6.56 17 0 6 0.16 2.03 17 0 -6 1.66 1.54 18 0 6 116.62 8.51 18 0 -6 120.44 8.13 19 0 -6 226.63 11.72 19 0 6 223.16 12.37 20 0 6 167.37 10.91 20 0 -6 170.97 10.38 21 0 -6 144.46 9.80 21 0 6 139.65 10.26 22 0 -6 15.11 3.72 22 0 6 13.46 3.82 23 0 6 1.15 2.15 23 0 -6 2.47 2.39 24 0 -6 17.67 4.26 24 0 6 11.67 3.44 25 0 6 2.86 2.20 25 0 -6 -1.18 2.40 26 0 -6 48.27 6.81 26 0 6 46.40 6.86 27 0 6 319.11 18.00 27 0 -6 353.71 18.21 28 0 6 5.69 3.53 28 0 -6 7.60 3.61 29 0 -6 13.12 4.28 0 0 -7 1.29 1.58 0 0 7 0.08 1.42 0 0 -7 0.50 2.31 0 0 7 -0.48 2.74 -1 0 -7 11.46 2.07 -1 0 7 14.37 2.43 1 0 -7 10.06 3.03 1 0 7 10.40 3.46 1 0 -7 10.03 2.46 1 0 7 9.56 1.73 -1 0 7 7.78 2.48 -2 0 7 159.26 7.22 2 0 7 141.09 6.37 2 0 -7 174.25 8.00 2 0 7 142.09 8.02 2 0 -7 175.03 7.72 -2 0 -7 150.75 6.47 2 0 -7 137.19 7.47 -2 0 7 167.65 6.74 3 0 7 4.34 2.46 3 0 -7 5.34 1.89 -3 0 7 3.56 1.43 3 0 -7 6.67 1.48 -3 0 7 3.22 1.54 3 0 7 2.41 2.85 -3 0 -7 2.87 1.38 -4 0 7 531.69 13.58 -4 0 -7 546.73 14.12 -4 0 7 536.11 14.42 4 0 -7 567.59 14.69 4 0 -7 542.40 13.58 4 0 7 530.11 17.17 -5 0 -7 60.56 4.10 -5 0 7 61.92 4.19 5 0 -7 57.83 3.65 -5 0 7 56.35 3.52 -5 0 7 63.29 3.99 5 0 -7 57.65 4.11 -6 0 -7 73.84 4.81 6 0 -7 72.47 3.96 -6 0 7 68.94 4.81 6 0 -7 68.94 4.43 -7 0 -7 160.02 7.40 7 0 -7 157.45 6.01 7 0 -7 156.69 6.96 8 0 -7 13.18 2.32 8 0 -7 11.53 1.77 -8 0 -7 11.25 2.38 -9 0 -7 377.82 13.02 9 0 -7 379.85 12.28 10 0 -7 107.89 6.32 -10 0 -7 121.36 7.06 -11 0 -7 11.18 2.49 11 0 -7 10.08 2.27 -12 0 -7 231.25 10.48 12 0 -7 215.06 9.40 13 0 7 15.68 3.06 13 0 -7 12.00 2.54 14 0 -7 3.09 1.83 14 0 7 6.66 2.26 15 0 7 131.43 8.54 15 0 -7 131.01 7.94 16 0 7 209.31 11.23 16 0 -7 209.35 10.30 17 0 7 209.70 11.54 17 0 -7 216.63 10.90 18 0 7 13.78 3.37 18 0 -7 17.47 3.60 19 0 7 141.39 10.04 19 0 -7 137.98 9.18 20 0 -7 180.60 10.87 20 0 7 185.65 11.73 21 0 7 87.50 8.38 21 0 -7 75.88 7.29 22 0 -7 38.09 5.69 22 0 7 36.99 5.66 23 0 7 74.85 8.30 23 0 -7 80.90 7.90 24 0 7 6.26 3.42 24 0 -7 9.82 3.30 25 0 -7 85.99 8.57 25 0 7 81.52 8.76 26 0 -7 1.69 2.37 26 0 7 1.65 2.70 27 0 7 76.55 9.11 27 0 -7 78.95 8.65 28 0 -7 24.59 5.46 28 0 7 24.26 5.86 29 0 -7 16.54 4.75 0 0 -8 6.46 2.56 0 0 8 5.31 1.58 0 0 -8 5.27 1.87 0 0 8 2.44 2.44 1 0 8 0.73 2.30 1 0 -8 3.16 2.73 -1 0 8 0.84 1.32 1 0 -8 2.02 1.82 -1 0 -8 1.45 1.27 1 0 8 1.03 1.17 -1 0 8 0.66 2.10 2 0 -8 75.44 5.43 2 0 -8 80.45 6.07 2 0 8 67.38 5.62 -2 0 -8 67.24 4.29 2 0 8 57.63 3.98 -2 0 8 77.18 4.78 2 0 -8 60.99 5.30 -2 0 8 76.50 5.51 3 0 -8 669.50 17.42 -3 0 8 617.55 15.96 -3 0 8 632.36 16.31 3 0 -8 627.70 16.85 -3 0 -8 605.42 15.49 3 0 8 622.57 17.03 3 0 8 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6 91.74 10.19 -8 3 6 7.03 3.68 8 3 6 1.01 0.79 8 3 -6 1.06 3.42 8 -3 6 0.60 4.27 -8 3 -6 -4.86 4.07 8 3 -6 4.54 2.37 9 3 6 324.34 9.43 9 3 -6 305.46 17.56 -9 3 -6 272.32 18.81 -9 3 6 284.01 18.34 9 3 -6 314.11 13.74 9 -3 6 310.33 21.09 -10 3 -6 -0.63 3.32 10 3 6 3.09 1.15 -10 3 6 5.08 3.81 10 3 -6 3.13 1.91 10 -3 6 6.37 5.06 -11 3 -6 1.86 3.33 11 3 6 1.70 1.10 11 3 -6 1.38 1.59 11 -3 6 -2.36 6.18 -12 3 -6 4.30 3.64 12 3 6 4.23 1.39 -12 3 6 3.07 5.55 12 3 -6 -1.50 2.27 -13 3 -6 17.72 6.03 13 3 6 16.49 2.34 13 3 -6 13.73 3.27 -13 3 6 5.40 6.43 13 -3 6 11.24 9.53 -14 3 -6 5.49 3.84 14 3 6 12.74 2.30 14 3 -6 10.34 2.88 -14 3 6 5.19 7.61 14 -3 6 11.67 8.21 15 3 6 865.58 21.26 15 3 -6 856.29 25.66 -15 3 -6 753.56 35.58 -15 3 6 811.53 47.60 15 -3 6 729.31 43.15 16 3 6 294.58 11.25 16 3 -6 275.83 13.45 -16 3 -6 261.98 19.53 -16 3 6 266.05 26.58 -17 3 6 17.04 8.28 17 3 6 5.44 2.01 -17 3 -6 1.70 3.88 17 3 -6 3.64 2.17 17 -3 6 10.13 6.66 -18 3 6 12.18 8.12 18 3 6 -0.08 1.37 -18 3 -6 6.38 4.56 18 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3 -7 213.25 12.24 -3 -3 7 228.03 11.04 4 3 -7 15.83 3.53 4 3 -7 12.47 4.33 -4 3 7 16.58 3.11 -4 3 -7 13.06 4.78 4 -3 7 17.54 4.62 5 3 7 33.72 2.14 -5 3 7 31.75 4.78 -5 3 -7 25.55 5.40 5 -3 7 37.51 6.21 5 3 -7 28.41 4.40 5 3 -7 26.63 5.39 6 3 7 13.21 1.48 -6 3 -7 9.35 4.39 -6 3 7 19.64 4.37 6 -3 7 21.14 5.65 6 3 -7 10.65 3.89 6 3 -7 16.57 3.58 7 3 7 30.85 2.34 -7 3 -7 23.26 5.34 7 -3 7 34.71 7.66 7 3 -7 24.19 5.47 7 3 -7 25.09 3.90 -7 3 7 31.20 5.45 8 3 7 540.62 12.63 8 3 -7 494.94 24.21 -8 3 -7 462.61 23.64 -8 3 7 519.65 22.57 8 3 -7 529.55 19.03 8 -3 7 527.40 27.36 9 3 7 207.80 7.16 9 3 -7 179.00 13.79 -9 3 -7 180.69 14.30 -9 3 7 173.62 13.37 9 3 -7 205.83 11.25 9 -3 7 201.75 17.64 10 3 7 27.41 2.56 -10 3 7 22.61 5.59 10 3 -7 26.64 4.06 10 -3 7 31.11 8.62 -10 3 -7 22.15 5.52 -11 3 -7 10.81 4.63 11 3 7 11.88 1.88 -11 3 7 19.92 6.18 11 3 -7 11.73 2.57 11 -3 7 2.81 5.85 -12 3 -7 8.18 4.35 12 3 7 13.72 2.14 -12 3 7 9.45 5.57 12 3 -7 12.41 3.10 12 -3 7 0.90 6.04 -13 3 -7 6.36 3.48 13 3 7 17.36 2.44 13 3 -7 19.29 3.66 -13 3 7 11.77 6.00 13 -3 7 9.75 8.28 -14 3 -7 3.40 3.66 14 3 7 6.49 1.78 14 3 -7 4.14 2.14 -14 3 7 -4.75 7.35 14 -3 7 8.74 9.37 -15 3 7 4.26 7.18 15 3 7 9.09 2.14 -15 3 -7 8.58 4.90 15 3 -7 6.39 2.78 -16 3 7 2.68 7.27 16 3 7 5.02 1.51 -16 3 -7 4.79 4.33 16 3 -7 5.02 2.46 16 -3 7 10.59 7.55 -17 3 7 23.80 9.65 17 3 7 11.49 2.37 -17 3 -7 7.60 5.00 17 3 -7 14.43 3.49 17 -3 7 9.25 7.36 18 3 7 -0.49 1.28 -18 3 7 0.75 7.13 -18 3 -7 5.98 4.89 18 3 -7 -4.18 2.00 18 -3 7 2.19 5.76 19 3 -7 9.60 3.12 19 3 7 17.29 2.93 -19 3 7 0.77 7.03 -19 3 -7 1.99 4.84 19 -3 7 16.34 7.38 20 3 7 26.90 3.97 -20 3 7 21.83 10.61 -20 3 -7 29.90 7.38 20 3 -7 19.23 4.01 20 -3 7 11.00 6.15 21 3 7 15.76 3.27 -21 3 7 14.22 10.92 -21 3 -7 15.14 6.37 21 3 -7 9.79 3.14 21 -3 7 7.40 5.80 22 3 7 81.43 6.81 22 3 -7 71.70 7.64 -22 3 7 40.54 12.85 -22 3 -7 71.42 11.30 22 -3 7 60.23 11.62 23 3 7 -0.55 2.06 -23 3 7 2.04 8.83 23 -3 7 -6.03 5.94 24 3 7 4.17 2.33 -24 3 7 -0.48 7.83 24 -3 7 8.77 5.41 25 3 7 29.03 4.62 25 -3 7 39.30 9.65 0 3 -8 1.71 2.64 0 -3 8 -1.26 2.35 0 3 8 -0.37 0.94 -1 3 8 289.34 9.37 1 3 -8 337.42 20.57 -1 3 -8 331.21 19.45 -1 -3 8 297.14 14.13 1 -3 8 305.21 15.06 1 3 -8 262.81 15.05 -1 3 -8 265.42 16.71 -2 3 8 457.97 13.09 -2 3 -8 424.59 21.79 -2 -3 8 442.10 17.16 2 -3 8 426.14 19.02 2 3 -8 390.72 18.22 3 3 -8 266.17 18.13 -3 3 8 283.65 10.55 -3 3 -8 267.40 16.77 -3 -3 8 265.78 12.69 3 -3 8 255.19 14.78 3 3 -8 249.71 13.95 4 3 -8 161.04 13.88 -4 3 8 184.70 9.21 -4 3 -8 163.09 13.03 -4 -3 8 177.84 10.07 4 -3 8 177.73 12.73 4 3 -8 165.71 10.92 5 3 -8 272.71 18.30 -5 3 -8 270.19 17.27 5 -3 8 307.28 17.62 5 3 -8 297.19 14.77 -6 3 -8 5.35 3.49 -6 3 8 9.30 2.81 6 -3 8 4.27 3.64 6 3 -8 1.96 3.15 6 3 -8 7.57 2.85 7 3 -8 137.05 12.92 -7 3 -8 146.43 12.43 -7 3 8 158.43 10.68 7 3 -8 154.07 10.27 7 -3 8 155.96 14.43 -8 3 8 24.30 4.86 -8 3 -8 17.50 4.23 8 3 -8 15.13 5.23 8 -3 8 21.67 7.20 8 3 -8 21.29 3.94 9 3 -8 -0.32 2.95 -9 3 8 13.80 3.88 -9 3 -8 2.46 3.50 9 -3 8 19.46 8.13 9 3 -8 5.13 2.40 10 3 8 0.82 0.80 -10 3 8 -0.57 2.57 10 3 -8 1.18 1.73 10 -3 8 -0.97 5.31 -10 3 -8 -1.07 4.06 11 3 8 38.10 3.19 -11 3 8 24.76 5.57 11 3 -8 33.12 4.72 11 -3 8 38.27 10.71 -11 3 -8 32.80 6.55 -12 3 -8 3.76 3.50 12 3 8 2.53 1.24 -12 3 8 4.91 3.51 12 3 -8 -1.87 2.17 12 -3 8 -1.48 6.80 13 3 8 69.67 4.76 -13 3 -8 74.90 9.64 13 3 -8 65.23 6.71 -13 3 8 46.85 8.43 13 -3 8 85.35 14.31 -14 3 -8 3.85 3.34 14 3 8 1.77 1.18 14 3 -8 -0.85 2.55 14 -3 8 -4.16 6.05 -14 3 8 6.34 3.94 15 3 8 149.80 7.67 15 3 -8 143.76 10.28 -15 3 -8 122.50 12.70 -15 3 8 106.46 15.45 15 -3 8 114.72 14.91 -16 3 8 -2.92 6.71 16 3 8 0.89 1.32 -16 3 -8 1.56 4.06 16 3 -8 1.05 2.10 16 -3 8 3.34 4.72 17 3 8 6.99 1.89 -17 3 8 4.57 7.15 -17 3 -8 6.87 4.01 17 3 -8 10.71 3.19 17 -3 8 7.89 5.88 18 3 8 10.59 2.43 -18 3 8 23.59 10.96 -18 3 -8 8.69 4.67 18 3 -8 15.25 3.64 18 -3 8 7.33 5.13 19 3 8 6.96 2.20 -19 3 8 13.28 6.32 -19 3 -8 12.69 5.64 19 3 -8 7.56 2.90 19 -3 8 12.37 5.93 20 3 8 17.73 3.29 -20 3 -8 9.67 4.85 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_shelx_hkl_checksum 94631