data_hayelasdiite _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'hayelasdiite' _chemical_compound_source 'Redmond mine, North Carolina' _chemical_formula_sum 'Cu5 H17 O31 Pb8 S12' _chemical_formula_weight 2873.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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' 'S' 'S' 0.1246 0.1234 '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' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _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, -z' _cell_length_a 7.52089(15) _cell_length_b 14.9345(3) _cell_length_c 17.9895(13) _cell_angle_alpha 106.727(8) _cell_angle_beta 90.965(6) _cell_angle_gamma 90.031(6) _cell_volume 1934.79(16) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 26509 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.4 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colorless' _exptl_crystal_density_diffrn 4.932 _exptl_crystal_F_000 2516 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 38.092 _shelx_estimated_absorpt_T_min 0.036 _shelx_estimated_absorpt_T_max 0.311 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.256 _exptl_absorpt_process_details 'Higashi2001' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'Sealed Tube' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_measurement_device_type 'Rigaku R-axis RAPID II' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 43611 _diffrn_reflns_av_unetI/netI 0.0724 _diffrn_reflns_av_R_equivalents 0.1254 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.054 _diffrn_reflns_theta_max 27.474 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 8835 _reflns_number_gt 5636 _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_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _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^)+(0.0662P)^2^+33.3400P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 8835 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0785 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1741 _refine_ls_wR_factor_gt 0.1561 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _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 Pb1 Pb 0.24393(7) 0.05431(4) 0.89642(3) 0.02450(15) Uani 1 1 d . . . . . Pb2 Pb 0.99045(8) 0.21877(4) 0.04246(3) 0.02900(16) Uani 1 1 d . . . . . Pb3 Pb 0.99920(8) 0.24217(4) 0.83581(3) 0.02967(16) Uani 1 1 d . . . . . Pb4 Pb 0.76085(7) 0.04715(4) 0.88508(3) 0.02517(16) Uani 1 1 d . . . . . Pb5 Pb 0.52084(8) 0.78228(4) 0.45729(3) 0.02743(16) Uani 1 1 d . . . . . Pb6 Pb 0.49443(8) 0.75870(4) 0.66512(3) 0.02851(16) Uani 1 1 d . . . . . Pb7 Pb 0.25406(7) 0.94478(4) 0.60055(3) 0.02564(16) Uani 1 1 d . . . . . Pb8 Pb 0.73593(7) 0.95509(4) 0.61802(3) 0.02473(16) Uani 1 1 d . . . . . Cu1 Cu 0.7573(3) 0.34735(13) 0.70932(12) 0.0345(5) Uani 1 1 d . . . . . Cu2 Cu 0.2665(3) 0.34246(13) 0.70582(12) 0.0328(5) Uani 1 1 d . . . . . Cu3 Cu 0.7533(3) 0.65558(13) 0.79641(12) 0.0335(5) Uani 1 1 d . . . . . Cu4 Cu 0.2566(3) 0.65946(13) 0.78607(12) 0.0335(5) Uani 1 1 d . . . . . Cu5 Cu 0.1060(3) 0.49831(17) 0.79117(13) 0.0495(6) Uani 1 1 d . . . . . S1 S 0.5027(4) 0.1553(2) 0.73629(19) 0.0181(7) Uani 1 1 d . . . . . S1A S 0.5112(5) 0.2984(2) 0.7575(2) 0.0244(8) Uani 1 1 d . . . . . S2 S 0.9975(4) 0.8470(2) 0.76517(18) 0.0166(6) Uani 1 1 d . . . . . S2A S 0.9945(5) 0.7036(2) 0.7460(2) 0.0251(8) Uani 1 1 d . . . . . S3 S 0.5009(4) 0.8465(2) 0.90206(18) 0.0168(6) Uani 1 1 d . . . . . S3A S 0.5001(5) 0.7026(2) 0.8607(2) 0.0270(8) Uani 1 1 d . . . . . S4 S 0.9997(4) 0.1537(2) 0.59989(18) 0.0172(6) Uani 1 1 d . . . . . S4A S 0.0093(5) 0.2979(2) 0.6429(2) 0.0276(8) Uani 1 1 d . . . . . S5 S 0.7599(6) 0.5004(3) 0.9050(2) 0.0392(10) Uani 1 1 d . . . . . S5A S 0.8099(6) 0.5008(3) 0.7908(2) 0.0385(10) Uani 1 1 d . . . . . S6 S 0.2233(7) 0.5040(3) 0.6038(3) 0.0432(11) Uani 1 1 d . . . . . S6A S 0.3422(7) 0.5022(2) 0.7116(2) 0.0362(10) Uani 1 1 d . . . . . O1 O 0.3539(14) 0.1362(8) 0.7806(6) 0.033(2) Uani 1 1 d . . . . . O2 O 0.4776(13) 0.1099(6) 0.6532(5) 0.024(2) Uani 1 1 d . . . . . O3 O 0.6731(14) 0.1282(8) 0.7637(7) 0.035(3) Uani 1 1 d . . . . . O4 O 0.1423(15) 0.8672(8) 0.7207(6) 0.036(3) Uani 1 1 d . . . . . O5 O 0.0209(14) 0.8929(7) 0.8484(5) 0.027(2) Uani 1 1 d . . . . . O6 O 0.8226(14) 0.8721(8) 0.7384(6) 0.034(3) Uani 1 1 d . . . . . O7 O 0.4823(14) 0.8843(7) 0.8367(6) 0.027(2) Uani 1 1 d . . . . . O8 O 0.6719(13) 0.8723(8) 0.9422(6) 0.031(2) Uani 1 1 d . . . . . O9 O 0.3521(13) 0.8727(8) 0.9563(6) 0.032(3) Uani 1 1 d . . . . . O10 O 0.0208(13) 0.1144(7) 0.6653(6) 0.025(2) Uani 1 1 d . . . . . O11 O 0.8239(13) 0.1308(7) 0.5613(6) 0.029(2) Uani 1 1 d . . . . . O12 O 0.1473(14) 0.1256(7) 0.5446(6) 0.031(2) Uani 1 1 d . . . . . O13 O 0.8313(17) 0.4148(9) 0.9120(8) 0.046(3) Uani 1 1 d . . . . . O14 O 0.843(2) 0.5878(11) 0.9510(9) 0.073(5) Uani 1 1 d . . . . . OH15 O 0.5600(18) 0.5028(10) 0.9119(8) 0.057(4) Uani 1 1 d . . . . . O16 O 0.276(2) 0.5916(13) 0.5919(9) 0.082(5) Uani 1 1 d . . . . . O17 O 0.306(2) 0.4230(11) 0.5502(8) 0.079(5) Uani 1 1 d . . . . . OH18 O 0.019(2) 0.4977(10) 0.6018(8) 0.064(4) Uani 1 1 d . . . . . O19 O 0.9972(11) 0.0676(6) 0.9689(5) 0.0179(19) Uani 1 1 d . . . . . O20 O 0.1760(13) 0.2175(7) 0.9368(6) 0.027(2) Uani 1 1 d . . . . . OH21 O 0.0063(12) 0.0793(7) 0.8180(5) 0.023(2) Uani 1 1 d . . . . . OH22 O 0.8123(12) 0.2118(7) 0.9295(5) 0.022(2) Uani 1 1 d . . . . . O23 O 0.5068(12) 0.9344(6) 0.5319(5) 0.0165(18) Uani 1 1 d . . . . . OH24 O 0.3271(13) 0.7833(7) 0.5619(5) 0.023(2) Uani 1 1 d . . . . . OH25 O 0.6854(12) 0.7894(6) 0.5745(5) 0.020(2) Uani 1 1 d . . . . . OH26 O 0.4883(12) 0.9235(7) 0.6831(5) 0.022(2) Uani 1 1 d . . . . . OW27 O 0.238(2) 0.4882(12) 0.8938(7) 0.073(5) Uani 1 1 d . . . . . OW28 O 0.6768(19) 0.5901(13) 0.6080(11) 0.081(5) Uani 1 1 d . . . . . OW29 O 0.673(2) 0.3976(13) 0.5899(12) 0.105(7) Uani 1 1 d . . . . . OW30 O 0.0028(15) 0.6887(8) 0.5432(7) 0.039(3) Uani 1 1 d . . . . . OW31 O 0.4976(14) 0.3157(8) 0.9547(6) 0.034(3) Uani 1 1 d . . . . . 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 Pb1 0.0182(3) 0.0277(3) 0.0289(3) 0.0099(2) 0.0032(2) 0.0046(2) Pb2 0.0448(4) 0.0223(3) 0.0169(3) 0.0008(2) 0.0015(2) 0.0001(2) Pb3 0.0412(4) 0.0242(3) 0.0287(3) 0.0153(2) 0.0039(3) -0.0001(2) Pb4 0.0193(3) 0.0285(3) 0.0291(3) 0.0109(2) -0.0041(2) -0.0081(2) Pb5 0.0417(3) 0.0226(3) 0.0158(3) 0.0020(2) 0.0007(2) -0.0009(2) Pb6 0.0399(3) 0.0254(3) 0.0244(3) 0.0137(2) 0.0002(2) -0.0031(2) Pb7 0.0187(3) 0.0299(3) 0.0304(3) 0.0117(2) 0.0043(2) 0.0054(2) Pb8 0.0200(3) 0.0277(3) 0.0271(3) 0.0093(2) -0.0044(2) -0.0089(2) Cu1 0.0351(11) 0.0252(11) 0.0400(12) 0.0038(8) 0.0079(9) -0.0026(8) Cu2 0.0398(11) 0.0216(10) 0.0345(11) 0.0046(8) -0.0095(9) 0.0003(8) Cu3 0.0357(11) 0.0241(11) 0.0414(12) 0.0100(8) 0.0051(9) 0.0001(8) Cu4 0.0426(11) 0.0214(10) 0.0345(11) 0.0053(8) -0.0104(9) -0.0023(8) Cu5 0.0602(15) 0.0499(15) 0.0382(13) 0.0121(10) 0.0067(11) -0.0017(11) S1 0.0203(16) 0.0174(17) 0.0176(16) 0.0065(12) -0.0014(12) -0.0019(12) S1A 0.0306(18) 0.0172(18) 0.0222(18) 0.0003(13) 0.0014(14) -0.0039(14) S2 0.0202(16) 0.0155(16) 0.0137(15) 0.0033(12) 0.0006(12) -0.0002(12) S2A 0.0295(18) 0.0165(18) 0.0263(19) 0.0017(14) -0.0002(15) -0.0011(14) S3 0.0174(15) 0.0163(17) 0.0159(15) 0.0036(12) -0.0007(12) -0.0015(12) S3A 0.034(2) 0.0171(18) 0.0289(19) 0.0052(14) -0.0012(15) -0.0003(14) S4 0.0156(15) 0.0180(17) 0.0163(15) 0.0025(12) 0.0006(12) -0.0031(12) S4A 0.033(2) 0.0169(18) 0.030(2) 0.0018(14) 0.0011(15) -0.0034(14) S5 0.039(2) 0.052(3) 0.027(2) 0.0108(18) 0.0007(17) -0.0007(19) S5A 0.044(2) 0.044(3) 0.028(2) 0.0102(18) 0.0014(18) -0.0037(19) S6 0.061(3) 0.034(3) 0.034(2) 0.0106(19) -0.004(2) -0.002(2) S6A 0.083(3) 0.0058(17) 0.0172(17) -0.0001(13) -0.0108(19) -0.0015(17) O1 0.034(6) 0.032(6) 0.036(6) 0.015(5) 0.009(5) -0.006(5) O2 0.037(6) 0.012(5) 0.022(5) 0.004(4) -0.001(4) -0.006(4) O3 0.035(6) 0.029(6) 0.042(7) 0.011(5) -0.005(5) 0.005(5) O4 0.042(7) 0.036(7) 0.030(6) 0.009(5) 0.009(5) -0.009(5) O5 0.040(6) 0.020(5) 0.016(5) -0.003(4) 0.001(4) -0.006(4) O6 0.029(6) 0.039(7) 0.033(6) 0.010(5) -0.014(5) -0.001(5) O7 0.041(6) 0.018(5) 0.022(5) 0.007(4) 0.001(4) 0.005(4) O8 0.022(5) 0.036(6) 0.035(6) 0.009(5) -0.014(4) -0.013(4) O9 0.024(5) 0.038(6) 0.030(6) 0.001(5) 0.011(4) -0.008(4) O10 0.024(5) 0.028(6) 0.025(5) 0.010(4) 0.003(4) 0.000(4) O11 0.020(5) 0.034(6) 0.035(6) 0.014(5) -0.010(4) -0.009(4) O12 0.031(6) 0.032(6) 0.027(6) 0.002(4) 0.007(4) -0.001(4) O13 0.050(7) 0.040(7) 0.056(8) 0.026(6) 0.014(6) 0.008(6) O14 0.061(9) 0.071(10) 0.062(10) -0.023(8) 0.024(8) -0.017(8) OH15 0.065(9) 0.059(9) 0.049(8) 0.015(7) 0.024(7) 0.003(7) O16 0.089(12) 0.107(14) 0.057(10) 0.036(9) -0.024(9) -0.019(10) O17 0.100(13) 0.089(12) 0.034(8) -0.002(8) -0.003(8) 0.024(10) OH18 0.074(10) 0.061(10) 0.054(9) 0.012(7) -0.009(8) -0.016(8) O19 0.017(4) 0.016(5) 0.023(5) 0.009(4) -0.008(4) 0.001(3) O20 0.029(5) 0.020(5) 0.030(6) 0.007(4) -0.004(4) -0.004(4) OH21 0.025(5) 0.023(5) 0.019(5) 0.005(4) 0.001(4) -0.004(4) OH22 0.024(5) 0.024(5) 0.023(5) 0.013(4) -0.002(4) -0.002(4) O23 0.025(5) 0.018(5) 0.008(4) 0.006(3) -0.002(3) 0.000(4) OH24 0.028(5) 0.024(5) 0.018(5) 0.008(4) -0.003(4) -0.004(4) OH25 0.021(5) 0.018(5) 0.024(5) 0.008(4) 0.001(4) 0.001(4) OH26 0.022(5) 0.025(5) 0.019(5) 0.005(4) 0.000(4) -0.006(4) OW27 0.113(13) 0.105(13) 0.015(6) 0.038(7) 0.007(7) 0.041(10) OW28 0.037(8) 0.092(13) 0.120(15) 0.038(11) 0.005(9) -0.014(8) OW29 0.067(11) 0.089(14) 0.132(18) -0.012(12) 0.045(11) -0.014(9) OW30 0.037(6) 0.040(7) 0.039(7) 0.009(5) -0.005(5) -0.002(5) OW31 0.025(5) 0.037(7) 0.036(6) 0.005(5) 0.005(5) 0.005(5) _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 Pb1 O19 2.261(9) 1_455 ? Pb1 OH21 2.355(9) . ? Pb1 O20 2.393(10) . ? Pb1 O1 2.836(10) . ? Pb1 O5 2.850(10) 1_545 ? Pb1 O8 2.853(10) 2_667 ? Pb1 O7 3.052(10) 1_545 ? Pb1 O9 3.291(12) 1_545 ? Pb1 Pb2 3.6095(8) 1_456 ? Pb1 Pb4 3.6353(7) 1_455 ? Pb1 O4 3.636(11) 1_545 ? Pb1 S3 3.683(3) 1_545 ? Pb1 Pb3 3.7612(8) 1_455 ? Pb1 S2 3.773(3) 1_445 ? Pb1 O19 3.894(9) 2_657 ? Pb2 O19 2.265(9) 1_554 ? Pb2 O20 2.373(10) 1_654 ? Pb2 OH22 2.392(9) 1_554 ? Pb2 O9 2.919(10) 2_666 ? Pb2 O5 2.921(10) 2_666 ? Pb2 O8 2.927(11) 2_766 ? Pb2 O14 3.119(16) 2_766 ? Pb2 Cu3 3.509(2) 2_766 ? Pb2 Pb4 3.6360(8) 1_554 ? Pb2 Cu4 3.639(2) 2_666 ? Pb2 S2A 3.644(4) 2_766 ? Pb2 Pb3 3.8344(8) 1_554 ? Pb2 S2 3.859(3) 2_766 ? Pb2 OH21 3.980(9) 1_654 ? Pb3 O20 2.347(10) 1_655 ? Pb3 OH22 2.354(9) . ? Pb3 OH21 2.362(10) 1_655 ? Pb3 O13 2.855(13) . ? Pb3 O3 3.036(11) . ? Pb3 O10 3.118(10) 1_655 ? Pb3 O1 3.130(11) 1_655 ? Pb3 Cu1 3.588(2) . ? Pb3 Cu2 3.732(2) 1_655 ? Pb3 Pb4 3.7438(8) . ? Pb3 S4A 3.796(4) 1_655 ? Pb3 OW27 3.942(18) 1_655 ? Pb3 O19 4.014(9) . ? Pb4 O19 2.274(8) . ? Pb4 OH21 2.346(9) 1_655 ? Pb4 OH22 2.386(9) . ? Pb4 O3 2.854(11) . ? Pb4 O9 2.901(10) 2_667 ? Pb4 O5 2.957(10) 1_645 ? Pb4 O7 3.127(10) 1_545 ? Pb4 O8 3.144(11) 1_545 ? Pb4 O6 3.175(11) 1_545 ? Pb4 S2 3.630(3) 1_545 ? Pb4 S3 3.666(3) 1_545 ? Pb5 O23 2.286(9) . ? Pb5 OH24 2.396(10) . ? Pb5 OH25 2.403(9) . ? Pb5 O12 2.855(10) 2_666 ? Pb5 O2 2.896(10) 2_666 ? Pb5 OW29 2.951(18) 2_666 ? Pb5 O11 2.957(10) 2_666 ? Pb5 O17 3.297(16) 2_666 ? Pb5 Cu2 3.414(2) 2_666 ? Pb5 Pb7 3.6243(8) . ? Pb5 Pb8 3.6305(8) . ? Pb5 Cu1 3.681(2) 2_666 ? Pb5 S1A 3.705(4) 2_666 ? Pb5 S1 3.858(3) 2_666 ? Pb5 Pb6 3.8632(8) . ? Pb6 OH25 2.332(9) . ? Pb6 OH24 2.341(9) . ? Pb6 OH26 2.389(10) . ? Pb6 OW28 2.800(18) . ? Pb6 O16 2.947(17) . ? Pb6 O6 3.049(10) . ? Pb6 O7 3.119(10) . ? Pb6 O4 3.131(12) . ? Pb6 Cu4 3.480(2) . ? Pb6 Cu3 3.699(2) . ? Pb6 Pb8 3.7544(8) . ? Pb6 Pb7 3.7595(8) . ? Pb6 S3A 3.844(4) . ? Pb6 O23 4.033(9) . ? Pb7 O23 2.265(9) . ? Pb7 OH26 2.365(9) . ? Pb7 OH24 2.377(10) . ? Pb7 O11 2.854(10) 2_666 ? Pb7 O4 2.867(11) . ? Pb7 O2 2.899(9) 1_565 ? Pb7 O10 3.037(10) 1_565 ? Pb7 O12 3.239(11) 1_565 ? Pb7 Pb8 3.6317(7) . ? Pb7 S4 3.663(3) 1_465 ? Pb7 O1 3.717(11) 1_565 ? Pb7 S1 3.842(3) 1_565 ? Pb7 O23 3.845(9) 2_676 ? Pb8 O23 2.258(8) . ? Pb8 OH26 2.335(9) . ? Pb8 OH25 2.399(9) . ? Pb8 O6 2.855(11) . ? Pb8 O2 2.954(10) 1_565 ? Pb8 O12 2.974(10) 2_666 ? Pb8 O10 3.121(10) 1_665 ? Pb8 O3 3.149(11) 1_565 ? Pb8 O11 3.151(11) 1_565 ? Pb8 S1 3.607(3) 1_565 ? Pb8 S4 3.662(3) 1_565 ? Cu1 S1A 2.264(4) . ? Cu1 S4A 2.266(4) 1_655 ? Cu1 S5A 2.367(5) . ? Cu2 S4A 2.227(4) . ? Cu2 S1A 2.231(4) . ? Cu2 S6A 2.425(4) . ? Cu2 Cu5 2.691(3) . ? Cu3 S2A 2.248(4) . ? Cu3 S3A 2.251(4) . ? Cu3 S5A 2.324(5) . ? Cu4 S3A 2.234(4) . ? Cu4 S2A 2.251(4) 1_455 ? Cu4 S6A 2.438(4) . ? Cu4 Cu5 2.685(3) . ? Cu5 OW27 2.126(12) . ? Cu5 S5A 2.227(5) 1_455 ? Cu5 S6A 2.311(6) . ? S1 O1 1.459(10) . ? S1 O2 1.462(10) . ? S1 O3 1.463(11) . ? S1 S1A 2.061(5) . ? S2 O4 1.445(11) 1_655 ? S2 O5 1.464(9) 1_655 ? S2 O6 1.478(11) . ? S2 S2A 2.069(5) . ? S3 O7 1.449(10) . ? S3 O8 1.460(10) . ? S3 O9 1.475(10) . ? S3 S3A 2.062(5) . ? S4 O10 1.466(10) 1_655 ? S4 O11 1.476(10) . ? S4 O12 1.481(10) 1_655 ? S4 S4A 2.069(5) 1_655 ? S5 O13 1.424(13) . ? S5 O14 1.462(15) . ? S5 OH15 1.510(14) . ? S5 S5A 2.097(6) . ? S6 O16 1.441(18) . ? S6 O17 1.462(15) . ? S6 OH18 1.540(16) . ? S6 S6A 2.130(6) . ? 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 O19 Pb1 OH21 73.8(3) 1_455 . ? O19 Pb1 O20 74.3(3) 1_455 . ? OH21 Pb1 O20 72.2(3) . . ? O19 Pb1 O1 133.7(3) 1_455 . ? OH21 Pb1 O1 67.1(3) . . ? O20 Pb1 O1 70.9(3) . . ? O19 Pb1 O5 67.5(3) 1_455 1_545 ? OH21 Pb1 O5 69.4(3) . 1_545 ? O20 Pb1 O5 131.5(3) . 1_545 ? O1 Pb1 O5 117.4(3) . 1_545 ? O19 Pb1 O8 68.8(3) 1_455 2_667 ? OH21 Pb1 O8 133.0(3) . 2_667 ? O20 Pb1 O8 71.1(3) . 2_667 ? O1 Pb1 O8 124.4(3) . 2_667 ? O5 Pb1 O8 118.1(3) 1_545 2_667 ? O19 Pb1 O7 128.5(3) 1_455 1_545 ? OH21 Pb1 O7 119.5(3) . 1_545 ? O20 Pb1 O7 155.3(3) . 1_545 ? O1 Pb1 O7 93.0(3) . 1_545 ? O5 Pb1 O7 72.2(3) 1_545 1_545 ? O8 Pb1 O7 105.9(3) 2_667 1_545 ? O19 Pb1 O9 87.5(3) 1_455 1_545 ? OH21 Pb1 O9 131.7(3) . 1_545 ? O20 Pb1 O9 144.8(3) . 1_545 ? O1 Pb1 O9 137.5(3) . 1_545 ? O5 Pb1 O9 62.3(3) 1_545 1_545 ? O8 Pb1 O9 74.3(3) 2_667 1_545 ? O7 Pb1 O9 44.8(3) 1_545 1_545 ? O19 Pb1 Pb2 37.2(2) 1_455 1_456 ? OH21 Pb1 Pb2 80.7(2) . 1_456 ? O20 Pb1 Pb2 40.6(2) . 1_456 ? O1 Pb1 Pb2 110.6(2) . 1_456 ? O5 Pb1 Pb2 104.1(2) 1_545 1_456 ? O8 Pb1 Pb2 52.3(2) 2_667 1_456 ? O7 Pb1 Pb2 154.18(19) 1_545 1_456 ? O9 Pb1 Pb2 110.18(17) 1_545 1_456 ? O19 Pb1 Pb4 36.8(2) 1_455 1_455 ? OH21 Pb1 Pb4 39.2(2) . 1_455 ? O20 Pb1 Pb4 79.0(2) . 1_455 ? O1 Pb1 Pb4 105.9(2) . 1_455 ? O5 Pb1 Pb4 52.6(2) 1_545 1_455 ? O8 Pb1 Pb4 104.9(2) 2_667 1_455 ? O7 Pb1 Pb4 124.4(2) 1_545 1_455 ? O9 Pb1 Pb4 104.27(17) 1_545 1_455 ? Pb2 Pb1 Pb4 60.246(17) 1_456 1_455 ? O19 Pb1 O4 104.9(3) 1_455 1_545 ? OH21 Pb1 O4 63.1(3) . 1_545 ? O20 Pb1 O4 133.0(3) . 1_545 ? O1 Pb1 O4 78.8(3) . 1_545 ? O5 Pb1 O4 41.5(3) 1_545 1_545 ? O8 Pb1 O4 154.0(3) 2_667 1_545 ? O7 Pb1 O4 57.1(3) 1_545 1_545 ? O9 Pb1 O4 80.4(3) 1_545 1_545 ? Pb2 Pb1 O4 135.96(18) 1_456 1_545 ? Pb4 Pb1 O4 75.73(18) 1_455 1_545 ? O19 Pb1 S3 110.8(2) 1_455 1_545 ? OH21 Pb1 S3 133.6(2) . 1_545 ? O20 Pb1 S3 154.1(2) . 1_545 ? O1 Pb1 S3 113.9(2) . 1_545 ? O5 Pb1 S3 70.6(2) 1_545 1_545 ? O8 Pb1 S3 86.8(2) 2_667 1_545 ? O7 Pb1 S3 22.43(19) 1_545 1_545 ? O9 Pb1 S3 23.57(17) 1_545 1_545 ? Pb2 Pb1 S3 131.77(5) 1_456 1_545 ? Pb4 Pb1 S3 120.94(5) 1_455 1_545 ? O4 Pb1 S3 71.6(2) 1_545 1_545 ? O19 Pb1 Pb3 79.3(2) 1_455 1_455 ? OH21 Pb1 Pb3 37.2(2) . 1_455 ? O20 Pb1 Pb3 37.1(2) . 1_455 ? O1 Pb1 Pb3 54.5(2) . 1_455 ? O5 Pb1 Pb3 105.4(2) 1_545 1_455 ? O8 Pb1 Pb3 107.1(2) 2_667 1_455 ? O7 Pb1 Pb3 143.15(19) 1_545 1_455 ? O9 Pb1 Pb3 165.01(17) 1_545 1_455 ? Pb2 Pb1 Pb3 62.653(16) 1_456 1_455 ? Pb4 Pb1 Pb3 60.787(16) 1_455 1_455 ? O4 Pb1 Pb3 95.97(19) 1_545 1_455 ? S3 Pb1 Pb3 165.34(5) 1_545 1_455 ? O19 Pb1 S2 83.2(2) 1_455 1_445 ? OH21 Pb1 S2 60.5(2) . 1_445 ? O20 Pb1 S2 131.7(2) . 1_445 ? O1 Pb1 S2 97.8(2) . 1_445 ? O5 Pb1 S2 20.0(2) 1_545 1_445 ? O8 Pb1 S2 137.8(2) 2_667 1_445 ? O7 Pb1 S2 67.4(2) 1_545 1_445 ? O9 Pb1 S2 73.50(19) 1_545 1_445 ? Pb2 Pb1 S2 117.36(5) 1_456 1_445 ? Pb4 Pb1 S2 58.65(5) 1_455 1_445 ? O4 Pb1 S2 22.39(17) 1_545 1_445 ? S3 Pb1 S2 73.92(7) 1_545 1_445 ? Pb3 Pb1 S2 97.59(5) 1_455 1_445 ? O19 Pb1 O19 39.2(3) 1_455 2_657 ? OH21 Pb1 O19 101.5(3) . 2_657 ? O20 Pb1 O19 109.0(3) . 2_657 ? O1 Pb1 O19 168.3(3) . 2_657 ? O5 Pb1 O19 53.5(2) 1_545 2_657 ? O8 Pb1 O19 64.9(2) 2_667 2_657 ? O7 Pb1 O19 90.6(2) 1_545 2_657 ? O9 Pb1 O19 48.3(2) 1_545 2_657 ? Pb2 Pb1 O19 68.40(13) 1_456 2_657 ? Pb4 Pb1 O19 63.14(12) 1_455 2_657 ? O4 Pb1 O19 93.9(2) 1_545 2_657 ? S3 Pb1 O19 71.57(14) 1_545 2_657 ? Pb3 Pb1 O19 118.10(13) 1_455 2_657 ? S2 Pb1 O19 73.39(14) 1_445 2_657 ? O19 Pb2 O20 74.7(3) 1_554 1_654 ? O19 Pb2 OH22 74.3(3) 1_554 1_554 ? O20 Pb2 OH22 70.1(3) 1_654 1_554 ? O19 Pb2 O9 69.1(3) 1_554 2_666 ? O20 Pb2 O9 129.9(3) 1_654 2_666 ? OH22 Pb2 O9 67.6(3) 1_554 2_666 ? O19 Pb2 O5 74.3(3) 1_554 2_666 ? O20 Pb2 O5 133.5(3) 1_654 2_666 ? OH22 Pb2 O5 130.9(3) 1_554 2_666 ? O9 Pb2 O5 66.4(3) 2_666 2_666 ? O19 Pb2 O8 67.4(3) 1_554 2_766 ? O20 Pb2 O8 70.0(3) 1_654 2_766 ? OH22 Pb2 O8 130.2(3) 1_554 2_766 ? O9 Pb2 O8 122.2(3) 2_666 2_766 ? O5 Pb2 O8 66.5(3) 2_666 2_766 ? O19 Pb2 O14 139.9(3) 1_554 2_766 ? O20 Pb2 O14 65.3(3) 1_654 2_766 ? OH22 Pb2 O14 93.7(4) 1_554 2_766 ? O9 Pb2 O14 141.6(4) 2_666 2_766 ? O5 Pb2 O14 133.8(4) 2_666 2_766 ? O8 Pb2 O14 95.7(4) 2_766 2_766 ? O19 Pb2 Cu3 132.1(2) 1_554 2_766 ? O20 Pb2 Cu3 102.6(2) 1_654 2_766 ? OH22 Pb2 Cu3 151.1(2) 1_554 2_766 ? O9 Pb2 Cu3 127.3(2) 2_666 2_766 ? O5 Pb2 Cu3 74.90(19) 2_666 2_766 ? O8 Pb2 Cu3 67.1(2) 2_766 2_766 ? O14 Pb2 Cu3 59.0(3) 2_766 2_766 ? O19 Pb2 Pb1 37.1(2) 1_554 1_654 ? O20 Pb2 Pb1 41.0(2) 1_654 1_654 ? OH22 Pb2 Pb1 79.8(2) 1_554 1_654 ? O9 Pb2 Pb1 105.1(2) 2_666 1_654 ? O5 Pb2 Pb1 96.34(19) 2_666 1_654 ? O8 Pb2 Pb1 50.4(2) 2_766 1_654 ? O14 Pb2 Pb1 103.9(2) 2_766 1_654 ? Cu3 Pb2 Pb1 113.69(4) 2_766 1_654 ? O19 Pb2 Pb4 36.8(2) 1_554 1_554 ? O20 Pb2 Pb4 79.2(2) 1_654 1_554 ? OH22 Pb2 Pb4 40.4(2) 1_554 1_554 ? O9 Pb2 Pb4 51.1(2) 2_666 1_554 ? O5 Pb2 Pb4 95.38(18) 2_666 1_554 ? O8 Pb2 Pb4 103.3(2) 2_766 1_554 ? O14 Pb2 Pb4 130.7(3) 2_766 1_554 ? Cu3 Pb2 Pb4 168.35(4) 2_766 1_554 ? Pb1 Pb2 Pb4 60.227(15) 1_654 1_554 ? O19 Pb2 Cu4 133.1(2) 1_554 2_666 ? O20 Pb2 Cu4 151.8(2) 1_654 2_666 ? OH22 Pb2 Cu4 108.8(2) 1_554 2_666 ? O9 Pb2 Cu4 69.6(2) 2_666 2_666 ? O5 Pb2 Cu4 69.63(19) 2_666 2_666 ? O8 Pb2 Cu4 120.5(2) 2_766 2_666 ? O14 Pb2 Cu4 87.0(2) 2_766 2_666 ? Cu3 Pb2 Cu4 64.09(4) 2_766 2_666 ? Pb1 Pb2 Cu4 165.96(4) 1_654 2_666 ? Pb4 Pb2 Cu4 119.07(4) 1_554 2_666 ? O19 Pb2 S2A 125.0(2) 1_554 2_766 ? O20 Pb2 S2A 139.0(2) 1_654 2_766 ? OH22 Pb2 S2A 144.8(2) 1_554 2_766 ? O9 Pb2 S2A 90.7(2) 2_666 2_766 ? O5 Pb2 S2A 50.99(18) 2_666 2_766 ? O8 Pb2 S2A 84.6(2) 2_766 2_766 ? O14 Pb2 S2A 86.7(3) 2_766 2_766 ? Cu3 Pb2 S2A 36.58(7) 2_766 2_766 ? Pb1 Pb2 S2A 134.26(6) 1_654 2_766 ? Pb4 Pb2 S2A 139.47(6) 1_554 2_766 ? Cu4 Pb2 S2A 36.00(7) 2_666 2_766 ? O19 Pb2 Pb3 77.6(2) 1_554 1_554 ? O20 Pb2 Pb3 35.4(2) 1_654 1_554 ? OH22 Pb2 Pb3 35.8(2) 1_554 1_554 ? O9 Pb2 Pb3 102.1(2) 2_666 1_554 ? O5 Pb2 Pb3 151.86(18) 2_666 1_554 ? O8 Pb2 Pb3 103.7(2) 2_766 1_554 ? O14 Pb2 Pb3 71.4(3) 2_766 1_554 ? Cu3 Pb2 Pb3 127.33(4) 2_766 1_554 ? Pb1 Pb2 Pb3 60.609(16) 1_654 1_554 ? Pb4 Pb2 Pb3 60.082(16) 1_554 1_554 ? Cu4 Pb2 Pb3 132.56(4) 2_666 1_554 ? S2A Pb2 Pb3 157.09(6) 2_766 1_554 ? O19 Pb2 S2 93.2(2) 1_554 2_766 ? O20 Pb2 S2 140.2(2) 1_654 2_766 ? OH22 Pb2 S2 143.7(2) 1_554 2_766 ? O9 Pb2 S2 76.1(2) 2_666 2_766 ? O5 Pb2 S2 19.27(18) 2_666 2_766 ? O8 Pb2 S2 70.3(2) 2_766 2_766 ? O14 Pb2 S2 115.8(3) 2_766 2_766 ? Cu3 Pb2 S2 57.90(6) 2_766 2_766 ? Pb1 Pb2 S2 110.64(5) 1_654 2_766 ? Pb4 Pb2 S2 113.44(5) 1_554 2_766 ? Cu4 Pb2 S2 55.85(6) 2_666 2_766 ? S2A Pb2 S2 31.84(7) 2_766 2_766 ? Pb3 Pb2 S2 170.59(5) 1_554 2_766 ? O19 Pb2 OH21 42.5(3) 1_554 1_654 ? O20 Pb2 OH21 43.8(3) 1_654 1_654 ? OH22 Pb2 OH21 44.1(3) 1_554 1_654 ? O9 Pb2 OH21 86.6(2) 2_666 1_654 ? O5 Pb2 OH21 116.8(2) 2_666 1_654 ? O8 Pb2 OH21 86.2(2) 2_766 1_654 ? O14 Pb2 OH21 103.2(3) 2_766 1_654 ? Cu3 Pb2 OH21 144.29(14) 2_766 1_654 ? Pb1 Pb2 OH21 35.73(14) 1_654 1_654 ? Pb4 Pb2 OH21 35.51(13) 1_554 1_654 ? Cu4 Pb2 OH21 150.77(14) 2_666 1_654 ? S2A Pb2 OH21 167.14(15) 2_766 1_654 ? Pb3 Pb2 OH21 35.12(14) 1_554 1_654 ? S2 Pb2 OH21 135.66(15) 2_766 1_654 ? O20 Pb3 OH22 71.2(3) 1_655 . ? O20 Pb3 OH21 72.9(3) 1_655 1_655 ? OH22 Pb3 OH21 73.1(3) . 1_655 ? O20 Pb3 O13 101.5(4) 1_655 . ? OH22 Pb3 O13 73.5(3) . . ? OH21 Pb3 O13 146.0(3) 1_655 . ? O20 Pb3 O3 125.5(3) 1_655 . ? OH22 Pb3 O3 67.6(3) . . ? OH21 Pb3 O3 62.2(3) 1_655 . ? O13 Pb3 O3 99.3(3) . . ? O20 Pb3 O10 122.3(3) 1_655 1_655 ? OH22 Pb3 O10 123.8(3) . 1_655 ? OH21 Pb3 O10 63.2(3) 1_655 1_655 ? O13 Pb3 O10 135.7(3) . 1_655 ? O3 Pb3 O10 61.7(3) . 1_655 ? O20 Pb3 O1 66.0(3) 1_655 1_655 ? OH22 Pb3 O1 124.4(3) . 1_655 ? OH21 Pb3 O1 61.8(3) 1_655 1_655 ? O13 Pb3 O1 147.5(3) . 1_655 ? O3 Pb3 O1 112.4(3) . 1_655 ? O10 Pb3 O1 61.2(3) 1_655 1_655 ? O20 Pb3 Cu1 163.8(2) 1_655 . ? OH22 Pb3 Cu1 111.2(2) . . ? OH21 Pb3 Cu1 123.3(2) 1_655 . ? O13 Pb3 Cu1 65.2(3) . . ? O3 Pb3 Cu1 68.0(2) . . ? O10 Pb3 Cu1 70.52(19) 1_655 . ? O1 Pb3 Cu1 119.9(2) 1_655 . ? O20 Pb3 Cu2 111.2(2) 1_655 1_655 ? OH22 Pb3 Cu2 167.9(2) . 1_655 ? OH21 Pb3 Cu2 119.0(2) 1_655 1_655 ? O13 Pb3 Cu2 94.5(2) . 1_655 ? O3 Pb3 Cu2 116.7(2) . 1_655 ? O10 Pb3 Cu2 65.70(18) 1_655 1_655 ? O1 Pb3 Cu2 65.64(19) 1_655 1_655 ? Cu1 Pb3 Cu2 63.10(4) . 1_655 ? O20 Pb3 Pb4 77.2(2) 1_655 . ? OH22 Pb3 Pb4 38.1(2) . . ? OH21 Pb3 Pb4 37.2(2) 1_655 . ? O13 Pb3 Pb4 109.0(2) . . ? O3 Pb3 Pb4 48.4(2) . . ? O10 Pb3 Pb4 88.18(18) 1_655 . ? O1 Pb3 Pb4 97.59(19) 1_655 . ? Cu1 Pb3 Pb4 115.02(4) . . ? Cu2 Pb3 Pb4 153.27(3) 1_655 . ? O20 Pb3 Pb1 37.9(2) 1_655 1_655 ? OH22 Pb3 Pb1 77.0(2) . 1_655 ? OH21 Pb3 Pb1 37.0(2) 1_655 1_655 ? O13 Pb3 Pb1 136.5(3) . 1_655 ? O3 Pb3 Pb1 98.0(2) . 1_655 ? O10 Pb3 Pb1 87.42(18) 1_655 1_655 ? O1 Pb3 Pb1 47.53(19) 1_655 1_655 ? Cu1 Pb3 Pb1 157.48(4) . 1_655 ? Cu2 Pb3 Pb1 112.50(4) 1_655 1_655 ? Pb4 Pb3 Pb1 57.943(14) . 1_655 ? O20 Pb3 S4A 144.3(3) 1_655 1_655 ? OH22 Pb3 S4A 144.5(2) . 1_655 ? OH21 Pb3 S4A 111.3(2) 1_655 1_655 ? O13 Pb3 S4A 92.8(3) . 1_655 ? O3 Pb3 S4A 83.2(2) . 1_655 ? O10 Pb3 S4A 48.08(19) 1_655 1_655 ? O1 Pb3 S4A 84.5(2) 1_655 1_655 ? Cu1 Pb3 S4A 35.60(7) . 1_655 ? Cu2 Pb3 S4A 34.40(6) 1_655 1_655 ? Pb4 Pb3 S4A 128.57(6) . 1_655 ? Pb1 Pb3 S4A 128.74(6) 1_655 1_655 ? O20 Pb3 Pb2 35.9(3) 1_655 1_556 ? OH22 Pb3 Pb2 36.4(2) . 1_556 ? OH21 Pb3 Pb2 75.8(2) 1_655 1_556 ? O13 Pb3 Pb2 80.9(3) . 1_556 ? O3 Pb3 Pb2 101.0(2) . 1_556 ? O10 Pb3 Pb2 139.00(19) 1_655 1_556 ? O1 Pb3 Pb2 99.1(2) 1_655 1_556 ? Cu1 Pb3 Pb2 140.96(4) . 1_556 ? Cu2 Pb3 Pb2 142.26(4) 1_655 1_556 ? Pb4 Pb3 Pb2 57.329(16) . 1_556 ? Pb1 Pb3 Pb2 56.737(16) 1_655 1_556 ? S4A Pb3 Pb2 172.89(6) 1_655 1_556 ? O20 Pb3 OW27 83.5(3) 1_655 1_655 ? OH22 Pb3 OW27 116.3(3) . 1_655 ? OH21 Pb3 OW27 150.4(3) 1_655 1_655 ? O13 Pb3 OW27 55.4(3) . 1_655 ? O3 Pb3 OW27 147.1(3) . 1_655 ? O10 Pb3 OW27 119.3(3) 1_655 1_655 ? O1 Pb3 OW27 92.6(3) 1_655 1_655 ? Cu1 Pb3 OW27 81.20(19) . 1_655 ? Cu2 Pb3 OW27 53.60(18) 1_655 1_655 ? Pb4 Pb3 OW27 152.16(17) . 1_655 ? Pb1 Pb3 OW27 114.9(2) 1_655 1_655 ? S4A Pb3 OW27 78.06(17) 1_655 1_655 ? Pb2 Pb3 OW27 95.55(16) 1_556 1_655 ? O20 Pb3 O19 43.3(3) 1_655 . ? OH22 Pb3 O19 43.4(3) . . ? OH21 Pb3 O19 42.4(3) 1_655 . ? O13 Pb3 O19 111.1(3) . . ? O3 Pb3 O19 82.2(2) . . ? O10 Pb3 O19 105.6(2) 1_655 . ? O1 Pb3 O19 81.1(2) 1_655 . ? Cu1 Pb3 O19 148.12(13) . . ? Cu2 Pb3 O19 145.84(13) 1_655 . ? Pb4 Pb3 O19 33.86(12) . . ? Pb1 Pb3 O19 33.61(13) 1_655 . ? S4A Pb3 O19 153.65(14) 1_655 . ? Pb2 Pb3 O19 33.45(13) 1_556 . ? OW27 Pb3 O19 124.3(2) 1_655 . ? O19 Pb4 OH21 73.7(3) . 1_655 ? O19 Pb4 OH22 74.3(3) . . ? OH21 Pb4 OH22 72.8(3) 1_655 . ? O19 Pb4 O3 132.1(3) . . ? OH21 Pb4 O3 65.5(3) 1_655 . ? OH22 Pb4 O3 70.5(3) . . ? O19 Pb4 O9 69.4(3) . 2_667 ? OH21 Pb4 O9 131.7(3) 1_655 2_667 ? OH22 Pb4 O9 68.0(3) . 2_667 ? O3 Pb4 O9 122.6(3) . 2_667 ? O19 Pb4 O5 65.3(3) . 1_645 ? OH21 Pb4 O5 67.5(3) 1_655 1_645 ? OH22 Pb4 O5 129.2(3) . 1_645 ? O3 Pb4 O5 116.7(3) . 1_645 ? O9 Pb4 O5 120.0(3) 2_667 1_645 ? O19 Pb4 O7 130.0(3) . 1_545 ? OH21 Pb4 O7 130.1(3) 1_655 1_545 ? OH22 Pb4 O7 147.3(3) . 1_545 ? O3 Pb4 O7 96.2(3) . 1_545 ? O9 Pb4 O7 97.8(3) 2_667 1_545 ? O5 Pb4 O7 83.5(3) 1_645 1_545 ? O19 Pb4 O8 85.3(3) . 1_545 ? OH21 Pb4 O8 130.8(3) 1_655 1_545 ? OH22 Pb4 O8 142.9(3) . 1_545 ? O3 Pb4 O8 141.0(3) . 1_545 ? O9 Pb4 O8 76.0(3) 2_667 1_545 ? O5 Pb4 O8 63.3(3) 1_645 1_545 ? O7 Pb4 O8 45.1(2) 1_545 1_545 ? O19 Pb4 O6 110.4(3) . 1_545 ? OH21 Pb4 O6 71.7(3) 1_655 1_545 ? OH22 Pb4 O6 140.9(3) . 1_545 ? O3 Pb4 O6 80.1(3) . 1_545 ? O9 Pb4 O6 151.0(3) 2_667 1_545 ? O5 Pb4 O6 46.0(3) 1_645 1_545 ? O7 Pb4 O6 59.2(3) 1_545 1_545 ? O8 Pb4 O6 75.2(3) 1_545 1_545 ? O19 Pb4 S2 86.5(2) . 1_545 ? OH21 Pb4 S2 63.3(2) 1_655 1_545 ? OH22 Pb4 S2 135.5(2) . 1_545 ? O3 Pb4 S2 96.5(2) . 1_545 ? O9 Pb4 S2 140.8(2) 2_667 1_545 ? O5 Pb4 S2 22.88(19) 1_645 1_545 ? O7 Pb4 S2 74.10(19) 1_545 1_545 ? O8 Pb4 S2 71.6(2) 1_545 1_545 ? O6 Pb4 S2 23.91(18) 1_545 1_545 ? O19 Pb4 Pb1 36.6(2) . 1_655 ? OH21 Pb4 Pb1 39.4(2) 1_655 1_655 ? OH22 Pb4 Pb1 79.3(2) . 1_655 ? O3 Pb4 Pb1 104.4(2) . 1_655 ? O9 Pb4 Pb1 104.9(2) 2_667 1_655 ? O5 Pb4 Pb1 49.93(19) 1_645 1_655 ? O7 Pb4 Pb1 133.43(18) 1_545 1_655 ? O8 Pb4 Pb1 102.29(18) 1_545 1_655 ? O6 Pb4 Pb1 83.69(19) 1_545 1_655 ? S2 Pb4 Pb1 62.57(5) 1_545 1_655 ? O19 Pb4 Pb2 36.7(2) . 1_556 ? OH21 Pb4 Pb2 80.3(2) 1_655 1_556 ? OH22 Pb4 Pb2 40.5(2) . 1_556 ? O3 Pb4 Pb2 109.7(2) . 1_556 ? O9 Pb4 Pb2 51.56(19) 2_667 1_556 ? O5 Pb4 Pb2 101.30(18) 1_645 1_556 ? O7 Pb4 Pb2 147.25(18) 1_545 1_556 ? O8 Pb4 Pb2 108.17(18) 1_545 1_556 ? O6 Pb4 Pb2 143.12(18) 1_545 1_556 ? S2 Pb4 Pb2 120.45(5) 1_545 1_556 ? Pb1 Pb4 Pb2 59.526(16) 1_655 1_556 ? O19 Pb4 S3 108.3(2) . 1_545 ? OH21 Pb4 S3 139.6(2) 1_655 1_545 ? OH22 Pb4 S3 147.6(2) . 1_545 ? O3 Pb4 S3 118.9(2) . 1_545 ? O9 Pb4 S3 82.4(2) 2_667 1_545 ? O5 Pb4 S3 76.8(2) 1_645 1_545 ? O7 Pb4 S3 22.91(18) 1_545 1_545 ? O8 Pb4 S3 23.17(17) 1_545 1_545 ? O6 Pb4 S3 70.0(2) 1_545 1_545 ? S2 Pb4 S3 76.34(7) 1_545 1_545 ? Pb1 Pb4 S3 122.70(5) 1_655 1_545 ? Pb2 Pb4 S3 126.27(5) 1_556 1_545 ? O19 Pb4 Pb3 79.6(2) . . ? OH21 Pb4 Pb3 37.5(2) 1_655 . ? OH22 Pb4 Pb3 37.5(2) . . ? O3 Pb4 Pb3 52.7(2) . . ? O9 Pb4 Pb3 104.7(2) 2_667 . ? O5 Pb4 Pb3 103.6(2) 1_645 . ? O7 Pb4 Pb3 148.28(18) 1_545 . ? O8 Pb4 Pb3 163.38(18) 1_545 . ? O6 Pb4 Pb3 103.7(2) 1_545 . ? S2 Pb4 Pb3 100.46(5) 1_545 . ? Pb1 Pb4 Pb3 61.269(16) 1_655 . ? Pb2 Pb4 Pb3 62.587(16) 1_556 . ? S3 Pb4 Pb3 171.06(5) 1_545 . ? O19 Pb4 Pb1 137.6(2) . . ? OH21 Pb4 Pb1 144.6(2) 1_655 . ? OH22 Pb4 Pb1 97.4(2) . . ? O3 Pb4 Pb1 79.1(2) . . ? O9 Pb4 Pb1 69.0(2) 2_667 . ? O5 Pb4 Pb1 133.19(19) 1_645 . ? O7 Pb4 Pb1 50.06(18) 1_545 . ? O8 Pb4 Pb1 77.19(19) 1_545 . ? O6 Pb4 Pb1 101.98(19) 1_545 . ? S2 Pb4 Pb1 122.45(5) 1_545 . ? Pb1 Pb4 Pb1 173.87(2) 1_655 . ? Pb2 Pb4 Pb1 114.68(2) 1_556 . ? S3 Pb4 Pb1 58.19(5) 1_545 . ? Pb3 Pb4 Pb1 118.86(2) . . ? O23 Pb5 OH24 73.9(3) . . ? O23 Pb5 OH25 74.2(3) . . ? OH24 Pb5 OH25 68.5(3) . . ? O23 Pb5 O12 69.9(3) . 2_666 ? OH24 Pb5 O12 131.2(3) . 2_666 ? OH25 Pb5 O12 70.9(3) . 2_666 ? O23 Pb5 O2 75.5(3) . 2_666 ? OH24 Pb5 O2 132.0(3) . 2_666 ? OH25 Pb5 O2 134.6(3) . 2_666 ? O12 Pb5 O2 67.3(3) 2_666 2_666 ? O23 Pb5 OW29 144.1(4) . 2_666 ? OH24 Pb5 OW29 73.8(4) . 2_666 ? OH25 Pb5 OW29 107.7(5) . 2_666 ? O12 Pb5 OW29 145.7(4) 2_666 2_666 ? O2 Pb5 OW29 116.8(5) 2_666 2_666 ? O23 Pb5 O11 67.8(3) . 2_666 ? OH24 Pb5 O11 69.0(3) . 2_666 ? OH25 Pb5 O11 128.8(3) . 2_666 ? O12 Pb5 O11 122.4(3) 2_666 2_666 ? O2 Pb5 O11 65.6(3) 2_666 2_666 ? OW29 Pb5 O11 86.1(4) 2_666 2_666 ? O23 Pb5 O17 143.3(3) . 2_666 ? OH24 Pb5 O17 94.2(4) . 2_666 ? OH25 Pb5 O17 69.1(3) . 2_666 ? O12 Pb5 O17 95.7(4) 2_666 2_666 ? O2 Pb5 O17 131.3(3) 2_666 2_666 ? OW29 Pb5 O17 54.7(5) 2_666 2_666 ? O11 Pb5 O17 140.7(4) 2_666 2_666 ? O23 Pb5 Cu2 137.4(2) . 2_666 ? OH24 Pb5 Cu2 148.6(2) . 2_666 ? OH25 Pb5 Cu2 112.8(2) . 2_666 ? O12 Pb5 Cu2 73.3(2) 2_666 2_666 ? O2 Pb5 Cu2 71.12(19) 2_666 2_666 ? OW29 Pb5 Cu2 76.3(3) 2_666 2_666 ? O11 Pb5 Cu2 118.3(2) 2_666 2_666 ? O17 Pb5 Cu2 60.2(3) 2_666 2_666 ? O23 Pb5 Pb7 37.0(2) . . ? OH24 Pb5 Pb7 40.4(2) . . ? OH25 Pb5 Pb7 78.9(2) . . ? O12 Pb5 Pb7 106.1(2) 2_666 . ? O2 Pb5 Pb7 96.07(19) 2_666 . ? OW29 Pb5 Pb7 107.2(3) 2_666 . ? O11 Pb5 Pb7 50.1(2) 2_666 . ? O17 Pb5 Pb7 132.6(3) 2_666 . ? Cu2 Pb5 Pb7 166.55(4) 2_666 . ? O23 Pb5 Pb8 36.7(2) . . ? OH24 Pb5 Pb8 78.5(2) . . ? OH25 Pb5 Pb8 40.8(2) . . ? O12 Pb5 Pb8 53.0(2) 2_666 . ? O2 Pb5 Pb8 97.56(18) 2_666 . ? OW29 Pb5 Pb8 145.1(4) 2_666 . ? O11 Pb5 Pb8 103.5(2) 2_666 . ? O17 Pb5 Pb8 107.5(3) 2_666 . ? Cu2 Pb5 Pb8 124.25(4) 2_666 . ? Pb7 Pb5 Pb8 60.078(15) . . ? O23 Pb5 Cu1 130.4(2) . 2_666 ? OH24 Pb5 Cu1 100.3(2) . 2_666 ? OH25 Pb5 Cu1 150.7(2) . 2_666 ? O12 Pb5 Cu1 128.1(2) 2_666 2_666 ? O2 Pb5 Cu1 73.48(19) 2_666 2_666 ? OW29 Pb5 Cu1 43.4(5) 2_666 2_666 ? O11 Pb5 Cu1 64.4(2) 2_666 2_666 ? O17 Pb5 Cu1 85.5(3) 2_666 2_666 ? Cu2 Pb5 Cu1 62.55(4) 2_666 2_666 ? Pb7 Pb5 Cu1 110.66(4) . 2_666 ? Pb8 Pb5 Cu1 166.98(4) . 2_666 ? O23 Pb5 S1A 125.4(2) . 2_666 ? OH24 Pb5 S1A 135.7(2) . 2_666 ? OH25 Pb5 S1A 149.0(2) . 2_666 ? O12 Pb5 S1A 92.4(2) 2_666 2_666 ? O2 Pb5 S1A 50.45(19) 2_666 2_666 ? OW29 Pb5 S1A 71.4(4) 2_666 2_666 ? O11 Pb5 S1A 82.1(2) 2_666 2_666 ? O17 Pb5 S1A 87.5(2) 2_666 2_666 ? Cu2 Pb5 S1A 36.24(7) 2_666 2_666 ? Pb7 Pb5 S1A 131.66(6) . 2_666 ? Pb8 Pb5 S1A 142.56(6) . 2_666 ? Cu1 Pb5 S1A 35.70(6) 2_666 2_666 ? O23 Pb5 S1 94.0(2) . 2_666 ? OH24 Pb5 S1 137.8(2) . 2_666 ? OH25 Pb5 S1 147.8(2) . 2_666 ? O12 Pb5 S1 76.9(2) 2_666 2_666 ? O2 Pb5 S1 18.96(18) 2_666 2_666 ? OW29 Pb5 S1 99.3(4) 2_666 2_666 ? O11 Pb5 S1 69.1(2) 2_666 2_666 ? O17 Pb5 S1 116.0(2) 2_666 2_666 ? Cu2 Pb5 S1 56.84(6) 2_666 2_666 ? Pb7 Pb5 S1 109.74(5) . 2_666 ? Pb8 Pb5 S1 115.53(5) . 2_666 ? Cu1 Pb5 S1 56.98(6) 2_666 2_666 ? S1A Pb5 S1 31.55(7) 2_666 2_666 ? O23 Pb5 Pb6 77.3(2) . . ? OH24 Pb5 Pb6 34.9(2) . . ? OH25 Pb5 Pb6 34.7(2) . . ? O12 Pb5 Pb6 104.4(2) 2_666 . ? O2 Pb5 Pb6 152.70(18) 2_666 . ? OW29 Pb5 Pb6 85.2(4) 2_666 . ? O11 Pb5 Pb6 102.4(2) 2_666 . ? O17 Pb5 Pb6 74.0(2) 2_666 . ? Cu2 Pb5 Pb6 133.25(4) 2_666 . ? Pb7 Pb5 Pb6 60.177(16) . . ? Pb8 Pb5 Pb6 60.039(15) . . ? Cu1 Pb5 Pb6 125.26(4) 2_666 . ? S1A Pb5 Pb6 155.91(6) 2_666 . ? S1 Pb5 Pb6 169.90(5) 2_666 . ? OH25 Pb6 OH24 70.6(3) . . ? OH25 Pb6 OH26 72.9(3) . . ? OH24 Pb6 OH26 72.8(3) . . ? OH25 Pb6 OW28 76.6(4) . . ? OH24 Pb6 OW28 107.4(4) . . ? OH26 Pb6 OW28 147.5(4) . . ? OH25 Pb6 O16 110.1(4) . . ? OH24 Pb6 O16 70.4(4) . . ? OH26 Pb6 O16 139.1(4) . . ? OW28 Pb6 O16 63.4(5) . . ? OH25 Pb6 O6 66.6(3) . . ? OH24 Pb6 O6 124.7(3) . . ? OH26 Pb6 O6 62.4(3) . . ? OW28 Pb6 O6 95.1(4) . . ? O16 Pb6 O6 157.9(4) . . ? OH25 Pb6 O7 122.5(3) . . ? OH24 Pb6 O7 125.0(3) . . ? OH26 Pb6 O7 64.0(3) . . ? OW28 Pb6 O7 127.4(4) . . ? O16 Pb6 O7 127.4(4) . . ? O6 Pb6 O7 60.6(3) . . ? OH25 Pb6 O4 124.7(3) . . ? OH24 Pb6 O4 67.8(3) . . ? OH26 Pb6 O4 61.3(3) . . ? OW28 Pb6 O4 150.3(4) . . ? O16 Pb6 O4 88.3(4) . . ? O6 Pb6 O4 111.9(3) . . ? O7 Pb6 O4 62.4(3) . . ? OH25 Pb6 Cu4 166.0(2) . . ? OH24 Pb6 Cu4 114.4(2) . . ? OH26 Pb6 Cu4 120.7(2) . . ? OW28 Pb6 Cu4 89.4(3) . . ? O16 Pb6 Cu4 62.2(3) . . ? O6 Pb6 Cu4 115.7(2) . . ? O7 Pb6 Cu4 66.44(19) . . ? O4 Pb6 Cu4 68.2(2) . . ? OH25 Pb6 Cu3 108.9(2) . . ? OH24 Pb6 Cu3 165.0(2) . . ? OH26 Pb6 Cu3 121.8(2) . . ? OW28 Pb6 Cu3 58.8(4) . . ? O16 Pb6 Cu3 96.5(3) . . ? O6 Pb6 Cu3 65.9(2) . . ? O7 Pb6 Cu3 68.57(18) . . ? O4 Pb6 Cu3 120.5(2) . . ? Cu4 Pb6 Cu3 62.67(4) . . ? OH25 Pb6 Pb8 38.1(2) . . ? OH24 Pb6 Pb8 76.4(2) . . ? OH26 Pb6 Pb8 36.9(2) . . ? OW28 Pb6 Pb8 110.7(3) . . ? O16 Pb6 Pb8 141.5(3) . . ? O6 Pb6 Pb8 48.3(2) . . ? O7 Pb6 Pb8 87.68(19) . . ? O4 Pb6 Pb8 96.9(2) . . ? Cu4 Pb6 Pb8 153.80(4) . . ? Cu3 Pb6 Pb8 112.87(4) . . ? OH25 Pb6 Pb7 76.8(2) . . ? OH24 Pb6 Pb7 37.5(2) . . ? OH26 Pb6 Pb7 37.5(2) . . ? OW28 Pb6 Pb7 142.2(4) . . ? O16 Pb6 Pb7 102.0(3) . . ? O6 Pb6 Pb7 98.5(2) . . ? O7 Pb6 Pb7 89.78(18) . . ? O4 Pb6 Pb7 48.1(2) . . ? Cu4 Pb6 Pb7 115.42(4) . . ? Cu3 Pb6 Pb7 157.43(4) . . ? Pb8 Pb6 Pb7 57.806(15) . . ? OH25 Pb6 S3A 141.3(2) . . ? OH24 Pb6 S3A 148.1(2) . . ? OH26 Pb6 S3A 111.3(2) . . ? OW28 Pb6 S3A 85.9(4) . . ? O16 Pb6 S3A 91.5(3) . . ? O6 Pb6 S3A 81.3(2) . . ? O7 Pb6 S3A 47.30(19) . . ? O4 Pb6 S3A 86.2(2) . . ? Cu4 Pb6 S3A 35.06(6) . . ? Cu3 Pb6 S3A 34.65(6) . . ? Pb8 Pb6 S3A 126.79(6) . . ? Pb7 Pb6 S3A 131.00(6) . . ? OH25 Pb6 Pb5 35.9(2) . . ? OH24 Pb6 Pb5 35.8(2) . . ? OH26 Pb6 Pb5 75.8(2) . . ? OW28 Pb6 Pb5 86.2(4) . . ? O16 Pb6 Pb5 84.6(3) . . ? O6 Pb6 Pb5 99.8(2) . . ? O7 Pb6 Pb5 139.82(18) . . ? O4 Pb6 Pb5 100.6(2) . . ? Cu4 Pb6 Pb5 144.50(4) . . ? Cu3 Pb6 Pb5 138.90(4) . . ? Pb8 Pb6 Pb5 56.905(16) . . ? Pb7 Pb6 Pb5 56.760(16) . . ? S3A Pb6 Pb5 172.09(6) . . ? OH25 Pb6 O23 43.3(3) . . ? OH24 Pb6 O23 43.0(3) . . ? OH26 Pb6 O23 42.3(3) . . ? OW28 Pb6 O23 115.9(4) . . ? O16 Pb6 O23 111.4(3) . . ? O6 Pb6 O23 81.7(2) . . ? O7 Pb6 O23 106.3(2) . . ? O4 Pb6 O23 81.5(2) . . ? Cu4 Pb6 O23 148.81(13) . . ? Cu3 Pb6 O23 145.49(13) . . ? Pb8 Pb6 O23 33.46(12) . . ? Pb7 Pb6 O23 33.57(13) . . ? S3A Pb6 O23 153.44(13) . . ? Pb5 Pb6 O23 33.57(12) . . ? O23 Pb7 OH26 73.7(3) . . ? O23 Pb7 OH24 74.7(3) . . ? OH26 Pb7 OH24 72.6(3) . . ? O23 Pb7 O11 70.1(3) . 2_666 ? OH26 Pb7 O11 133.9(3) . 2_666 ? OH24 Pb7 O11 71.1(3) . 2_666 ? O23 Pb7 O4 133.7(3) . . ? OH26 Pb7 O4 66.1(3) . . ? OH24 Pb7 O4 72.3(3) . . ? O11 Pb7 O4 125.8(3) 2_666 . ? O23 Pb7 O2 67.0(3) . 1_565 ? OH26 Pb7 O2 68.2(3) . 1_565 ? OH24 Pb7 O2 131.0(3) . 1_565 ? O11 Pb7 O2 119.4(3) 2_666 1_565 ? O4 Pb7 O2 114.8(3) . 1_565 ? O23 Pb7 O10 128.6(3) . 1_565 ? OH26 Pb7 O10 115.9(3) . 1_565 ? OH24 Pb7 O10 156.1(3) . 1_565 ? O11 Pb7 O10 108.8(3) 2_666 1_565 ? O4 Pb7 O10 90.3(3) . 1_565 ? O2 Pb7 O10 70.9(3) 1_565 1_565 ? O23 Pb7 O12 88.2(3) . 1_565 ? OH26 Pb7 O12 130.4(3) . 1_565 ? OH24 Pb7 O12 146.4(3) . 1_565 ? O11 Pb7 O12 76.0(3) 2_666 1_565 ? O4 Pb7 O12 135.5(3) . 1_565 ? O2 Pb7 O12 62.2(3) 1_565 1_565 ? O10 Pb7 O12 45.5(3) 1_565 1_565 ? O23 Pb7 Pb5 37.4(2) . . ? OH26 Pb7 Pb5 81.2(2) . . ? OH24 Pb7 Pb5 40.8(2) . . ? O11 Pb7 Pb5 52.7(2) 2_666 . ? O4 Pb7 Pb5 112.1(2) . . ? O2 Pb7 Pb5 103.9(2) 1_565 . ? O10 Pb7 Pb5 156.54(19) 1_565 . ? O12 Pb7 Pb5 111.37(18) 1_565 . ? O23 Pb7 Pb8 36.5(2) . . ? OH26 Pb7 Pb8 39.1(2) . . ? OH24 Pb7 Pb8 78.7(2) . . ? O11 Pb7 Pb8 105.7(2) 2_666 . ? O4 Pb7 Pb8 104.8(2) . . ? O2 Pb7 Pb8 52.3(2) 1_565 . ? O10 Pb7 Pb8 122.64(19) 1_565 . ? O12 Pb7 Pb8 104.53(18) 1_565 . ? Pb5 Pb7 Pb8 60.045(16) . . ? O23 Pb7 S4 111.5(2) . 1_465 ? OH26 Pb7 S4 130.9(2) . 1_465 ? OH24 Pb7 S4 156.3(2) . 1_465 ? O11 Pb7 S4 89.2(2) 2_666 1_465 ? O4 Pb7 S4 111.8(2) . 1_465 ? O2 Pb7 S4 69.9(2) 1_565 1_465 ? O10 Pb7 S4 22.92(19) 1_565 1_465 ? O12 Pb7 S4 23.77(18) 1_565 1_465 ? Pb5 Pb7 S4 133.64(5) . 1_465 ? Pb8 Pb7 S4 120.40(5) . 1_465 ? O23 Pb7 O1 103.4(3) . 1_565 ? OH26 Pb7 O1 61.6(3) . 1_565 ? OH24 Pb7 O1 132.2(3) . 1_565 ? O11 Pb7 O1 154.6(3) 2_666 1_565 ? O4 Pb7 O1 77.1(3) . 1_565 ? O2 Pb7 O1 40.5(2) 1_565 1_565 ? O10 Pb7 O1 55.1(3) 1_565 1_565 ? O12 Pb7 O1 79.3(2) 1_565 1_565 ? Pb5 Pb7 O1 134.70(17) . 1_565 ? Pb8 Pb7 O1 74.67(17) . 1_565 ? S4 Pb7 O1 70.02(18) 1_465 1_565 ? O23 Pb7 Pb6 79.9(2) . . ? OH26 Pb7 Pb6 38.0(2) . . ? OH24 Pb7 Pb6 36.8(2) . . ? O11 Pb7 Pb6 107.1(2) 2_666 . ? O4 Pb7 Pb6 54.4(2) . . ? O2 Pb7 Pb6 105.1(2) 1_565 . ? O10 Pb7 Pb6 140.23(19) 1_565 . ? O12 Pb7 Pb6 165.55(18) 1_565 . ? Pb5 Pb7 Pb6 63.063(16) . . ? Pb8 Pb7 Pb6 61.028(16) . . ? S4 Pb7 Pb6 162.89(5) 1_465 . ? O1 Pb7 Pb6 95.36(17) 1_565 . ? O23 Pb7 S1 81.8(2) . 1_565 ? OH26 Pb7 S1 59.0(2) . 1_565 ? OH24 Pb7 S1 130.5(2) . 1_565 ? O11 Pb7 S1 138.5(2) 2_666 1_565 ? O4 Pb7 S1 95.8(2) . 1_565 ? O2 Pb7 S1 19.3(2) 1_565 1_565 ? O10 Pb7 S1 66.10(19) 1_565 1_565 ? O12 Pb7 S1 73.16(19) 1_565 1_565 ? Pb5 Pb7 S1 116.14(5) . 1_565 ? Pb8 Pb7 S1 57.63(5) . 1_565 ? S4 Pb7 S1 73.08(7) 1_465 1_565 ? O1 Pb7 S1 22.18(16) 1_565 1_565 ? Pb6 Pb7 S1 96.86(5) . 1_565 ? O23 Pb7 O23 39.4(3) . 2_676 ? OH26 Pb7 O23 102.1(3) . 2_676 ? OH24 Pb7 O23 108.9(3) . 2_676 ? O11 Pb7 O23 64.9(2) 2_666 2_676 ? O4 Pb7 O23 167.6(3) . 2_676 ? O2 Pb7 O23 54.6(2) 1_565 2_676 ? O10 Pb7 O23 91.7(2) 1_565 2_676 ? O12 Pb7 O23 48.8(2) 1_565 2_676 ? Pb5 Pb7 O23 68.08(13) . 2_676 ? Pb8 Pb7 O23 64.01(13) . 2_676 ? S4 Pb7 O23 72.29(14) 1_465 2_676 ? O1 Pb7 O23 94.0(2) 1_565 2_676 ? Pb6 Pb7 O23 118.98(13) . 2_676 ? S1 Pb7 O23 73.89(13) 1_565 2_676 ? O23 Pb8 OH26 74.4(3) . . ? O23 Pb8 OH25 74.8(3) . . ? OH26 Pb8 OH25 72.7(3) . . ? O23 Pb8 O6 132.8(3) . . ? OH26 Pb8 O6 66.4(3) . . ? OH25 Pb8 O6 69.4(3) . . ? O23 Pb8 O2 66.0(3) . 1_565 ? OH26 Pb8 O2 67.6(3) . 1_565 ? OH25 Pb8 O2 129.8(3) . 1_565 ? O6 Pb8 O2 117.7(3) . 1_565 ? O23 Pb8 O12 67.9(3) . 2_666 ? OH26 Pb8 O12 131.4(3) . 2_666 ? OH25 Pb8 O12 68.8(3) . 2_666 ? O6 Pb8 O12 122.5(3) . 2_666 ? O2 Pb8 O12 119.2(3) 1_565 2_666 ? O23 Pb8 O10 130.0(3) . 1_665 ? OH26 Pb8 O10 131.4(3) . 1_665 ? OH25 Pb8 O10 145.7(3) . 1_665 ? O6 Pb8 O10 96.3(3) . 1_665 ? O2 Pb8 O10 84.5(3) 1_565 1_665 ? O12 Pb8 O10 96.7(3) 2_666 1_665 ? O23 Pb8 O3 111.4(3) . 1_565 ? OH26 Pb8 O3 71.7(3) . 1_565 ? OH25 Pb8 O3 140.3(3) . 1_565 ? O6 Pb8 O3 80.6(3) . 1_565 ? O2 Pb8 O3 46.2(3) 1_565 1_565 ? O12 Pb8 O3 150.8(3) 2_666 1_565 ? O10 Pb8 O3 60.4(3) 1_665 1_565 ? O23 Pb8 O11 84.4(3) . 1_565 ? OH26 Pb8 O11 130.0(3) . 1_565 ? OH25 Pb8 O11 143.5(3) . 1_565 ? O6 Pb8 O11 141.6(3) . 1_565 ? O2 Pb8 O11 62.5(3) 1_565 1_565 ? O12 Pb8 O11 75.8(3) 2_666 1_565 ? O10 Pb8 O11 45.7(3) 1_665 1_565 ? O3 Pb8 O11 75.2(3) 1_565 1_565 ? O23 Pb8 S1 87.6(2) . 1_565 ? OH26 Pb8 S1 63.7(2) . 1_565 ? OH25 Pb8 S1 136.0(2) . 1_565 ? O6 Pb8 S1 97.3(2) . 1_565 ? O2 Pb8 S1 23.12(19) 1_565 1_565 ? O12 Pb8 S1 140.2(2) 2_666 1_565 ? O10 Pb8 S1 74.96(19) 1_665 1_565 ? O3 Pb8 S1 23.8(2) 1_565 1_565 ? O11 Pb8 S1 70.8(2) 1_565 1_565 ? O23 Pb8 Pb5 37.2(2) . . ? OH26 Pb8 Pb5 81.4(2) . . ? OH25 Pb8 Pb5 40.9(2) . . ? O6 Pb8 Pb5 109.4(2) . . ? O2 Pb8 Pb5 102.59(18) 1_565 . ? O12 Pb8 Pb5 50.0(2) 2_666 . ? O10 Pb8 Pb5 145.36(18) 1_665 . ? O3 Pb8 Pb5 144.7(2) 1_565 . ? O11 Pb8 Pb5 107.60(18) 1_565 . ? S1 Pb8 Pb5 122.26(5) 1_565 . ? O23 Pb8 Pb7 36.7(2) . . ? OH26 Pb8 Pb7 39.7(2) . . ? OH25 Pb8 Pb7 78.8(2) . . ? O6 Pb8 Pb7 105.3(2) . . ? O2 Pb8 Pb7 50.97(18) 1_565 . ? O12 Pb8 Pb7 103.3(2) 2_666 . ? O10 Pb8 Pb7 135.45(18) 1_665 . ? O3 Pb8 Pb7 85.0(2) 1_565 . ? O11 Pb8 Pb7 101.81(18) 1_565 . ? S1 Pb8 Pb7 64.12(5) 1_565 . ? Pb5 Pb8 Pb7 59.877(16) . . ? O23 Pb8 S4 107.5(2) . 1_565 ? OH26 Pb8 S4 140.2(2) . 1_565 ? OH25 Pb8 S4 147.1(2) . 1_565 ? O6 Pb8 S4 119.3(2) . 1_565 ? O2 Pb8 S4 76.94(19) 1_565 1_565 ? O12 Pb8 S4 81.5(2) 2_666 1_565 ? O10 Pb8 S4 23.25(19) 1_665 1_565 ? O3 Pb8 S4 70.8(2) 1_565 1_565 ? O11 Pb8 S4 23.53(18) 1_565 1_565 ? S1 Pb8 S4 76.53(7) 1_565 1_565 ? Pb5 Pb8 S4 124.87(5) . 1_565 ? Pb7 Pb8 S4 123.26(5) . 1_565 ? O23 Pb8 Pb6 80.0(2) . . ? OH26 Pb8 Pb6 37.9(2) . . ? OH25 Pb8 Pb6 36.9(2) . . ? O6 Pb8 Pb6 52.8(2) . . ? O2 Pb8 Pb6 104.10(19) 1_565 . ? O12 Pb8 Pb6 104.6(2) 2_666 . ? O10 Pb8 Pb6 148.65(18) 1_665 . ? O3 Pb8 Pb6 103.9(2) 1_565 . ? O11 Pb8 Pb6 162.81(17) 1_565 . ? S1 Pb8 Pb6 101.17(6) 1_565 . ? Pb5 Pb8 Pb6 63.056(16) . . ? Pb7 Pb8 Pb6 61.166(16) . . ? S4 Pb8 Pb6 171.83(5) 1_565 . ? O23 Pb8 Pb7 134.4(2) . 1_655 ? OH26 Pb8 Pb7 146.6(2) . 1_655 ? OH25 Pb8 Pb7 96.5(2) . 1_655 ? O6 Pb8 Pb7 80.2(2) . 1_655 ? O2 Pb8 Pb7 133.40(18) 1_565 1_655 ? O12 Pb8 Pb7 67.3(2) 2_666 1_655 ? O10 Pb8 Pb7 49.59(18) 1_665 1_655 ? O3 Pb8 Pb7 103.6(2) 1_565 1_655 ? O11 Pb8 Pb7 77.11(18) 1_565 1_655 ? S1 Pb8 Pb7 123.31(5) 1_565 1_655 ? Pb5 Pb8 Pb7 111.34(2) . 1_655 ? Pb7 Pb8 Pb7 170.63(2) . 1_655 ? S4 Pb8 Pb7 57.72(5) 1_565 1_655 ? Pb6 Pb8 Pb7 119.24(2) . 1_655 ? S1A Cu1 S4A 143.68(16) . 1_655 ? S1A Cu1 S5A 104.71(15) . . ? S4A Cu1 S5A 107.74(16) 1_655 . ? S1A Cu1 Pb3 85.30(11) . . ? S4A Cu1 Pb3 77.21(12) 1_655 . ? S5A Cu1 Pb3 93.01(13) . . ? S1A Cu1 Pb5 72.72(10) . 2_666 ? S4A Cu1 Pb5 91.38(11) 1_655 2_666 ? S5A Cu1 Pb5 141.18(14) . 2_666 ? Pb3 Cu1 Pb5 124.60(6) . 2_666 ? S4A Cu2 S1A 146.53(16) . . ? S4A Cu2 S6A 111.66(17) . . ? S1A Cu2 S6A 101.29(16) . . ? S4A Cu2 Cu5 88.76(13) . . ? S1A Cu2 Cu5 116.62(13) . . ? S6A Cu2 Cu5 53.41(13) . . ? S4A Cu2 Pb5 88.25(11) . 2_666 ? S1A Cu2 Pb5 79.00(11) . 2_666 ? S6A Cu2 Pb5 102.17(12) . 2_666 ? Cu5 Cu2 Pb5 151.69(9) . 2_666 ? S4A Cu2 Pb3 74.39(12) . 1_455 ? S1A Cu2 Pb3 88.19(11) . 1_455 ? S6A Cu2 Pb3 131.97(12) . 1_455 ? Cu5 Cu2 Pb3 80.09(7) . 1_455 ? Pb5 Cu2 Pb3 125.86(6) 2_666 1_455 ? S2A Cu3 S3A 144.51(16) . . ? S2A Cu3 S5A 105.12(16) . . ? S3A Cu3 S5A 109.83(16) . . ? S2A Cu3 Pb2 74.98(10) . 2_766 ? S3A Cu3 Pb2 91.11(11) . 2_766 ? S5A Cu3 Pb2 103.06(13) . 2_766 ? S2A Cu3 Pb6 85.56(11) . . ? S3A Cu3 Pb6 76.21(11) . . ? S5A Cu3 Pb6 131.22(13) . . ? Pb2 Cu3 Pb6 125.54(6) 2_766 . ? S3A Cu4 S2A 146.80(16) . 1_455 ? S3A Cu4 S6A 100.02(16) . . ? S2A Cu4 S6A 112.78(16) 1_455 . ? S3A Cu4 Cu5 115.28(14) . . ? S2A Cu4 Cu5 89.52(13) 1_455 . ? S6A Cu4 Cu5 53.36(13) . . ? S3A Cu4 Pb6 81.40(12) . . ? S2A Cu4 Pb6 92.28(12) 1_455 . ? S6A Cu4 Pb6 91.67(12) . . ? Cu5 Cu4 Pb6 142.15(9) . . ? S3A Cu4 Pb2 85.89(11) . 2_666 ? S2A Cu4 Pb2 72.12(11) 1_455 2_666 ? S6A Cu4 Pb2 140.96(13) . 2_666 ? Cu5 Cu4 Pb2 89.06(8) . 2_666 ? Pb6 Cu4 Pb2 127.32(6) . 2_666 ? OW27 Cu5 S5A 117.5(5) . 1_455 ? OW27 Cu5 S6A 101.9(5) . . ? S5A Cu5 S6A 140.7(2) 1_455 . ? OW27 Cu5 Cu4 97.3(5) . . ? S5A Cu5 Cu4 113.93(16) 1_455 . ? S6A Cu5 Cu4 57.83(12) . . ? OW27 Cu5 Cu2 91.2(4) . . ? S5A Cu5 Cu2 118.00(15) 1_455 . ? S6A Cu5 Cu2 57.40(11) . . ? Cu4 Cu5 Cu2 115.06(11) . . ? OW27 Cu5 Pb3 68.0(5) . 1_455 ? S5A Cu5 Pb3 79.87(13) 1_455 1_455 ? S6A Cu5 Pb3 117.09(13) . 1_455 ? Cu4 Cu5 Pb3 163.95(10) . 1_455 ? Cu2 Cu5 Pb3 60.87(7) . 1_455 ? OW27 Cu5 Pb2 77.8(4) . 2_666 ? S5A Cu5 Pb2 79.35(13) 1_455 2_666 ? S6A Cu5 Pb2 111.18(12) . 2_666 ? Cu4 Cu5 Pb2 54.18(6) . 2_666 ? Cu2 Cu5 Pb2 162.52(9) . 2_666 ? Pb3 Cu5 Pb2 124.91(6) 1_455 2_666 ? O1 S1 O2 111.5(6) . . ? O1 S1 O3 112.0(7) . . ? O2 S1 O3 110.5(6) . . ? O1 S1 S1A 106.0(5) . . ? O2 S1 S1A 110.0(4) . . ? O3 S1 S1A 106.6(5) . . ? O1 S1 Pb8 116.7(5) . 1_545 ? O2 S1 Pb8 52.5(4) . 1_545 ? O3 S1 Pb8 60.3(5) . 1_545 ? S1A S1 Pb8 137.29(17) . 1_545 ? O1 S1 Pb7 74.1(4) . 1_545 ? O2 S1 Pb7 40.9(4) . 1_545 ? O3 S1 Pb7 111.9(5) . 1_545 ? S1A S1 Pb7 138.21(16) . 1_545 ? Pb8 S1 Pb7 58.25(5) 1_545 1_545 ? O1 S1 Pb5 127.2(5) . 2_666 ? O2 S1 Pb5 40.1(4) . 2_666 ? O3 S1 Pb5 119.5(5) . 2_666 ? S1A S1 Pb5 70.13(13) . 2_666 ? Pb8 S1 Pb5 81.82(7) 1_545 2_666 ? Pb7 S1 Pb5 77.17(6) 1_545 2_666 ? O1 S1 Pb4 79.8(5) . . ? O2 S1 Pb4 125.6(4) . . ? O3 S1 Pb4 32.3(5) . . ? S1A S1 Pb4 117.54(15) . . ? Pb8 S1 Pb4 74.47(6) 1_545 . ? Pb7 S1 Pb4 103.76(8) 1_545 . ? Pb5 S1 Pb4 150.65(9) 2_666 . ? O1 S1 Pb1 22.5(5) . . ? O2 S1 Pb1 120.3(4) . . ? O3 S1 Pb1 89.6(5) . . ? S1A S1 Pb1 116.86(15) . . ? Pb8 S1 Pb1 104.14(8) 1_545 . ? Pb7 S1 Pb1 79.48(6) 1_545 . ? Pb5 S1 Pb1 147.84(9) 2_666 . ? Pb4 S1 Pb1 57.39(5) . . ? O1 S1 Pb3 122.9(5) . . ? O2 S1 Pb3 122.4(4) . . ? O3 S1 Pb3 33.1(4) . . ? S1A S1 Pb3 73.58(13) . . ? Pb8 S1 Pb3 85.10(7) 1_545 . ? Pb7 S1 Pb3 142.62(9) 1_545 . ? Pb5 S1 Pb3 106.84(8) 2_666 . ? Pb4 S1 Pb3 54.74(4) . . ? Pb1 S1 Pb3 105.16(7) . . ? O1 S1 Pb3 32.7(4) . 1_455 ? O2 S1 Pb3 109.0(4) . 1_455 ? O3 S1 Pb3 136.0(5) . 1_455 ? S1A S1 Pb3 76.84(14) . 1_455 ? Pb8 S1 Pb3 142.55(9) 1_545 1_455 ? Pb7 S1 Pb3 86.29(6) 1_545 1_455 ? Pb5 S1 Pb3 103.19(7) 2_666 1_455 ? Pb4 S1 Pb3 106.15(7) . 1_455 ? Pb1 S1 Pb3 53.27(4) . 1_455 ? Pb3 S1 Pb3 126.76(8) . 1_455 ? S1 S1A Cu2 108.38(18) . . ? S1 S1A Cu1 112.56(19) . . ? Cu2 S1A Cu1 110.36(18) . . ? S1 S1A Pb5 78.31(13) . 2_666 ? Cu2 S1A Pb5 64.76(10) . 2_666 ? Cu1 S1A Pb5 71.58(10) . 2_666 ? S1 S1A Pb3 77.45(14) . . ? Cu2 S1A Pb3 171.41(15) . . ? Cu1 S1A Pb3 61.15(10) . . ? Pb5 S1A Pb3 111.39(9) 2_666 . ? S1 S1A Pb3 75.25(13) . 1_455 ? Cu2 S1A Pb3 60.46(10) . 1_455 ? Cu1 S1A Pb3 170.16(16) . 1_455 ? Pb5 S1A Pb3 105.33(8) 2_666 1_455 ? Pb3 S1A Pb3 127.92(9) . 1_455 ? O4 S2 O5 112.2(6) 1_655 1_655 ? O4 S2 O6 112.4(7) 1_655 . ? O5 S2 O6 109.6(6) 1_655 . ? O4 S2 S2A 106.6(5) 1_655 . ? O5 S2 S2A 109.2(5) 1_655 . ? O6 S2 S2A 106.7(5) . . ? O4 S2 Pb4 116.3(5) 1_655 1_565 ? O5 S2 Pb4 51.8(4) 1_655 1_565 ? O6 S2 Pb4 60.5(4) . 1_565 ? S2A S2 Pb4 136.97(17) . 1_565 ? O4 S2 Pb1 73.5(5) 1_655 1_665 ? O5 S2 Pb1 41.6(4) 1_655 1_665 ? O6 S2 Pb1 112.9(5) . 1_665 ? S2A S2 Pb1 137.00(16) . 1_665 ? Pb4 S2 Pb1 58.78(5) 1_565 1_665 ? O4 S2 Pb2 129.6(5) 1_655 2_766 ? O5 S2 Pb2 41.2(4) 1_655 2_766 ? O6 S2 Pb2 117.0(5) . 2_766 ? S2A S2 Pb2 68.34(13) . 2_766 ? Pb4 S2 Pb2 81.38(6) 1_565 2_766 ? Pb1 S2 Pb2 79.03(6) 1_665 2_766 ? O4 S2 Pb8 79.1(5) 1_655 . ? O5 S2 Pb8 124.8(4) 1_655 . ? O6 S2 Pb8 33.4(5) . . ? S2A S2 Pb8 119.04(15) . . ? Pb4 S2 Pb8 74.35(6) 1_565 . ? Pb1 S2 Pb8 103.40(8) 1_665 . ? Pb2 S2 Pb8 149.19(9) 2_766 . ? O4 S2 Pb7 21.6(5) 1_655 1_655 ? O5 S2 Pb7 121.5(4) 1_655 1_655 ? O6 S2 Pb7 90.9(5) . 1_655 ? S2A S2 Pb7 116.34(15) . 1_655 ? Pb4 S2 Pb7 105.27(8) 1_565 1_655 ? Pb1 S2 Pb7 79.86(6) 1_665 1_655 ? Pb2 S2 Pb7 150.02(9) 2_766 1_655 ? Pb8 S2 Pb7 57.50(5) . 1_655 ? O4 S2 Pb6 122.3(5) 1_655 . ? O5 S2 Pb6 121.7(4) 1_655 . ? O6 S2 Pb6 31.7(4) . . ? S2A S2 Pb6 74.94(13) . . ? Pb4 S2 Pb6 84.87(6) 1_565 . ? Pb1 S2 Pb6 142.74(9) 1_665 . ? Pb2 S2 Pb6 105.18(7) 2_766 . ? Pb8 S2 Pb6 54.57(4) . . ? Pb7 S2 Pb6 104.53(7) 1_655 . ? O4 S2 Pb6 34.1(5) 1_655 1_655 ? O5 S2 Pb6 109.9(4) 1_655 1_655 ? O6 S2 Pb6 136.7(5) . 1_655 ? S2A S2 Pb6 75.77(13) . 1_655 ? Pb4 S2 Pb6 143.43(9) 1_565 1_655 ? Pb1 S2 Pb6 86.41(6) 1_665 1_655 ? Pb2 S2 Pb6 104.23(7) 2_766 1_655 ? Pb8 S2 Pb6 106.58(7) . 1_655 ? Pb7 S2 Pb6 53.30(4) 1_655 1_655 ? Pb6 S2 Pb6 126.38(8) . 1_655 ? S2 S2A Cu3 111.96(19) . . ? S2 S2A Cu4 108.96(18) . 1_655 ? Cu3 S2A Cu4 114.99(18) . 1_655 ? S2 S2A Pb2 79.82(13) . 2_766 ? Cu3 S2A Pb2 68.44(10) . 2_766 ? Cu4 S2A Pb2 71.88(11) 1_655 2_766 ? S2 S2A Pb6 76.49(13) . . ? Cu3 S2A Pb6 61.98(10) . . ? Cu4 S2A Pb6 174.55(14) 1_655 . ? Pb2 S2A Pb6 109.89(9) 2_766 . ? S2 S2A Pb6 75.85(14) . 1_655 ? Cu3 S2A Pb6 170.09(15) . 1_655 ? Cu4 S2A Pb6 55.51(10) 1_655 1_655 ? Pb2 S2A Pb6 108.25(9) 2_766 1_655 ? Pb6 S2A Pb6 127.20(9) . 1_655 ? O7 S3 O8 111.4(7) . . ? O7 S3 O9 112.4(7) . . ? O8 S3 O9 111.3(6) . . ? O7 S3 S3A 108.5(4) . . ? O8 S3 S3A 105.9(5) . . ? O9 S3 S3A 107.0(5) . . ? O7 S3 Pb4 57.2(4) . 1_565 ? O8 S3 Pb4 57.9(5) . 1_565 ? O9 S3 Pb4 113.5(4) . 1_565 ? S3A S3 Pb4 139.49(17) . 1_565 ? O7 S3 Pb1 53.5(4) . 1_565 ? O8 S3 Pb1 111.5(5) . 1_565 ? O9 S3 Pb1 63.1(5) . 1_565 ? S3A S3 Pb1 142.30(16) . 1_565 ? Pb4 S3 Pb1 64.04(6) 1_565 1_565 ? O7 S3 Pb1 130.6(4) . 2_667 ? O8 S3 Pb1 33.2(5) . 2_667 ? O9 S3 Pb1 78.3(4) . 2_667 ? S3A S3 Pb1 113.88(16) . 2_667 ? Pb4 S3 Pb1 74.12(6) 1_565 2_667 ? Pb1 S3 Pb1 100.08(7) 1_565 2_667 ? O7 S3 Pb2 107.6(5) . 2_666 ? O8 S3 Pb2 136.8(5) . 2_666 ? O9 S3 Pb2 33.4(4) . 2_666 ? S3A S3 Pb2 77.97(14) . 2_666 ? Pb4 S3 Pb2 140.67(9) 1_565 2_666 ? Pb1 S3 Pb2 77.85(6) 1_565 2_666 ? Pb1 S3 Pb2 104.97(7) 2_667 2_666 ? O7 S3 Pb6 40.2(4) . . ? O8 S3 Pb6 118.1(5) . . ? O9 S3 Pb6 129.7(4) . . ? S3A S3 Pb6 68.61(14) . . ? Pb4 S3 Pb6 86.24(7) 1_565 . ? Pb1 S3 Pb6 89.67(7) 1_565 . ? Pb1 S3 Pb6 151.13(9) 2_667 . ? Pb2 S3 Pb6 103.63(7) 2_666 . ? O7 S3 Pb2 116.6(5) . 2_766 ? O8 S3 Pb2 28.6(5) . 2_766 ? O9 S3 Pb2 126.0(5) . 2_766 ? S3A S3 Pb2 77.86(14) . 2_766 ? Pb4 S3 Pb2 77.44(6) 1_565 2_766 ? Pb1 S3 Pb2 138.68(9) 1_565 2_766 ? Pb1 S3 Pb2 52.98(4) 2_667 2_766 ? Pb2 S3 Pb2 134.34(9) 2_666 2_766 ? Pb6 S3 Pb2 102.71(7) . 2_766 ? O7 S3 Pb4 124.3(4) . 2_667 ? O8 S3 Pb4 89.7(5) . 2_667 ? O9 S3 Pb4 21.6(4) . 2_667 ? S3A S3 Pb4 114.20(16) . 2_667 ? Pb4 S3 Pb4 103.28(7) 1_565 2_667 ? Pb1 S3 Pb4 70.85(5) 1_565 2_667 ? Pb1 S3 Pb4 56.77(4) 2_667 2_667 ? Pb2 S3 Pb4 52.20(4) 2_666 2_667 ? Pb6 S3 Pb4 150.88(8) . 2_667 ? Pb2 S3 Pb4 106.20(7) 2_766 2_667 ? S3 S3A Cu4 107.70(19) . . ? S3 S3A Cu3 109.07(19) . . ? Cu4 S3A Cu3 112.95(17) . . ? S3 S3A Pb6 81.42(14) . . ? Cu4 S3A Pb6 63.53(11) . . ? Cu3 S3A Pb6 69.14(11) . . ? S3 S3A Pb2 72.81(14) . 2_666 ? Cu4 S3A Pb2 61.47(10) . 2_666 ? Cu3 S3A Pb2 174.30(16) . 2_666 ? Pb6 S3A Pb2 106.21(9) . 2_666 ? S3 S3A Pb2 73.50(13) . 2_766 ? Cu4 S3A Pb2 168.09(16) . 2_766 ? Cu3 S3A Pb2 56.54(9) . 2_766 ? Pb6 S3A Pb2 105.46(9) . 2_766 ? Pb2 S3A Pb2 128.87(9) 2_666 2_766 ? O10 S4 O11 111.7(6) 1_655 . ? O10 S4 O12 111.4(6) 1_655 1_655 ? O11 S4 O12 112.2(6) . 1_655 ? O10 S4 S4A 108.2(4) 1_655 1_655 ? O11 S4 S4A 106.0(5) . 1_655 ? O12 S4 S4A 107.0(5) 1_655 1_655 ? O10 S4 Pb8 57.2(4) 1_655 1_545 ? O11 S4 Pb8 58.4(4) . 1_545 ? O12 S4 Pb8 113.1(4) 1_655 1_545 ? S4A S4 Pb8 139.85(17) 1_655 1_545 ? O10 S4 Pb7 53.8(4) 1_655 1_645 ? O11 S4 Pb7 112.5(4) . 1_645 ? O12 S4 Pb7 61.8(5) 1_655 1_645 ? S4A S4 Pb7 141.25(17) 1_655 1_645 ? Pb8 S4 Pb7 64.60(6) 1_545 1_645 ? O10 S4 Pb7 130.5(4) 1_655 2_666 ? O11 S4 Pb7 34.8(4) . 2_666 ? O12 S4 Pb7 77.5(4) 1_655 2_666 ? S4A S4 Pb7 115.44(16) 1_655 2_666 ? Pb8 S4 Pb7 74.25(6) 1_545 2_666 ? Pb7 S4 Pb7 98.87(7) 1_645 2_666 ? O10 S4 Pb5 107.7(4) 1_655 2_766 ? O11 S4 Pb5 137.0(5) . 2_766 ? O12 S4 Pb5 34.1(4) 1_655 2_766 ? S4A S4 Pb5 76.60(14) 1_655 2_766 ? Pb8 S4 Pb5 141.49(9) 1_545 2_766 ? Pb7 S4 Pb5 78.01(6) 1_645 2_766 ? Pb7 S4 Pb5 104.23(7) 2_666 2_766 ? O10 S4 Pb3 41.3(4) 1_655 . ? O11 S4 Pb3 115.8(4) . . ? O12 S4 Pb3 131.2(4) 1_655 . ? S4A S4 Pb3 67.64(14) 1_655 . ? Pb8 S4 Pb3 85.71(7) 1_545 . ? Pb7 S4 Pb3 91.58(7) 1_645 . ? Pb7 S4 Pb3 150.45(9) 2_666 . ? Pb5 S4 Pb3 104.96(7) 2_766 . ? O10 S4 Pb5 117.1(4) 1_655 2_666 ? O11 S4 Pb5 26.0(4) . 2_666 ? O12 S4 Pb5 125.5(5) 1_655 2_666 ? S4A S4 Pb5 80.33(14) 1_655 2_666 ? Pb8 S4 Pb5 76.47(6) 1_545 2_666 ? Pb7 S4 Pb5 137.57(8) 1_645 2_666 ? Pb7 S4 Pb5 52.68(4) 2_666 2_666 ? Pb5 S4 Pb5 134.02(9) 2_766 2_666 ? Pb3 S4 Pb5 102.08(7) . 2_666 ? O10 S4 Pb8 123.5(4) 1_655 2_766 ? O11 S4 Pb8 91.1(4) . 2_766 ? O12 S4 Pb8 21.0(4) 1_655 2_766 ? S4A S4 Pb8 113.97(16) 1_655 2_766 ? Pb8 S4 Pb8 103.71(7) 1_545 2_766 ? Pb7 S4 Pb8 69.83(5) 1_645 2_766 ? Pb7 S4 Pb8 56.45(4) 2_666 2_766 ? Pb5 S4 Pb8 51.89(4) 2_766 2_766 ? Pb3 S4 Pb8 151.96(8) . 2_766 ? Pb5 S4 Pb8 105.78(7) 2_666 2_766 ? S4 S4A Cu2 109.9(2) 1_455 . ? S4 S4A Cu1 108.65(19) 1_455 1_455 ? Cu2 S4A Cu1 117.05(17) . 1_455 ? S4 S4A Pb3 82.09(15) 1_455 1_455 ? Cu2 S4A Pb3 71.21(12) . 1_455 ? Cu1 S4A Pb3 67.19(11) 1_455 1_455 ? S4 S4A Pb5 73.35(13) 1_455 2_666 ? Cu2 S4A Pb5 58.11(10) . 2_666 ? Cu1 S4A Pb5 175.05(16) 1_455 2_666 ? Pb3 S4A Pb5 109.02(9) 1_455 2_666 ? S4 S4A Pb5 71.84(13) 1_455 2_566 ? Cu2 S4A Pb5 174.14(16) . 2_566 ? Cu1 S4A Pb5 57.39(9) 1_455 2_566 ? Pb3 S4A Pb5 103.83(9) 1_455 2_566 ? Pb5 S4A Pb5 127.40(9) 2_666 2_566 ? O13 S5 O14 118.0(10) . . ? O13 S5 OH15 111.6(8) . . ? O14 S5 OH15 111.9(8) . . ? O13 S5 S5A 105.6(6) . . ? O14 S5 S5A 102.6(7) . . ? OH15 S5 S5A 105.6(6) . . ? O13 S5 Pb3 22.3(5) . . ? O14 S5 Pb3 126.3(7) . . ? OH15 S5 Pb3 117.7(6) . . ? S5A S5 Pb3 83.34(18) . . ? O13 S5 Pb2 129.9(6) . 2_766 ? O14 S5 Pb2 21.4(7) . 2_766 ? OH15 S5 Pb2 113.7(6) . 2_766 ? S5A S5 Pb2 81.79(18) . 2_766 ? Pb3 S5 Pb2 128.64(11) . 2_766 ? S5 S5A Cu5 100.8(2) . 1_655 ? S5 S5A Cu3 101.8(2) . . ? Cu5 S5A Cu3 101.65(19) 1_655 . ? S5 S5A Cu1 107.5(2) . . ? Cu5 S5A Cu1 98.29(18) 1_655 . ? Cu3 S5A Cu1 140.5(2) . . ? S5 S5A Pb3 68.42(18) . . ? Cu5 S5A Pb3 70.26(13) 1_655 . ? Cu3 S5A Pb3 164.94(17) . . ? Cu1 S5A Pb3 54.50(11) . . ? O16 S6 O17 113.2(11) . . ? O16 S6 OH18 109.1(10) . . ? O17 S6 OH18 113.0(9) . . ? O16 S6 S6A 105.8(6) . . ? O17 S6 S6A 101.4(6) . . ? OH18 S6 S6A 114.1(6) . . ? O16 S6 Pb6 26.6(6) . . ? O17 S6 Pb6 118.8(8) . . ? OH18 S6 Pb6 122.4(6) . . ? S6A S6 Pb6 79.19(17) . . ? S6 S6A Cu5 104.9(3) . . ? S6 S6A Cu2 97.9(2) . . ? Cu5 S6A Cu2 69.19(15) . . ? S6 S6A Cu4 97.3(2) . . ? Cu5 S6A Cu4 68.81(15) . . ? Cu2 S6A Cu4 137.7(2) . . ? S6 S6A Pb6 71.75(16) . . ? Cu5 S6A Pb6 120.79(15) . . ? Cu2 S6A Pb6 166.72(15) . . ? Cu4 S6A Pb6 53.87(9) . . ? S1 O1 Pb1 146.1(7) . . ? S1 O1 Pb3 132.8(6) . 1_455 ? Pb1 O1 Pb3 78.0(2) . 1_455 ? S1 O1 Pb7 83.8(5) . 1_545 ? Pb1 O1 Pb7 101.4(3) . 1_545 ? Pb3 O1 Pb7 107.9(3) 1_455 1_545 ? S1 O1 Pb4 79.1(5) . . ? Pb1 O1 Pb4 67.2(2) . . ? Pb3 O1 Pb4 135.1(3) 1_455 . ? Pb7 O1 Pb4 106.0(3) 1_545 . ? S1 O2 Pb5 121.0(5) . 2_666 ? S1 O2 Pb7 119.9(5) . 1_545 ? Pb5 O2 Pb7 111.9(3) 2_666 1_545 ? S1 O2 Pb8 104.4(5) . 1_545 ? Pb5 O2 Pb8 113.5(3) 2_666 1_545 ? Pb7 O2 Pb8 76.7(2) 1_545 1_545 ? S1 O3 Pb4 131.8(7) . . ? S1 O3 Pb3 131.7(6) . . ? Pb4 O3 Pb3 78.9(3) . . ? S1 O3 Pb8 95.9(5) . 1_545 ? Pb4 O3 Pb8 100.0(3) . 1_545 ? Pb3 O3 Pb8 116.7(4) . 1_545 ? S2 O4 Pb7 147.7(7) 1_455 . ? S2 O4 Pb6 130.9(6) 1_455 . ? Pb7 O4 Pb6 77.5(3) . . ? S2 O4 Pb1 84.2(5) 1_455 1_565 ? Pb7 O4 Pb1 102.7(3) . 1_565 ? Pb6 O4 Pb1 108.0(3) . 1_565 ? S2 O4 Pb8 79.9(5) 1_455 1_455 ? Pb7 O4 Pb8 67.8(2) . 1_455 ? Pb6 O4 Pb8 135.4(3) . 1_455 ? Pb1 O4 Pb8 106.2(3) 1_565 1_455 ? S2 O5 Pb1 118.4(5) 1_455 1_565 ? S2 O5 Pb2 119.6(5) 1_455 2_666 ? Pb1 O5 Pb2 114.6(3) 1_565 2_666 ? S2 O5 Pb4 105.4(5) 1_455 1_465 ? Pb1 O5 Pb4 77.5(2) 1_565 1_465 ? Pb2 O5 Pb4 112.5(3) 2_666 1_465 ? S2 O6 Pb8 130.1(6) . . ? S2 O6 Pb6 133.5(6) . . ? Pb8 O6 Pb6 78.9(2) . . ? S2 O6 Pb4 95.6(5) . 1_565 ? Pb8 O6 Pb4 99.3(3) . 1_565 ? Pb6 O6 Pb4 116.9(3) . 1_565 ? S3 O7 Pb1 104.1(5) . 1_565 ? S3 O7 Pb6 122.4(5) . . ? Pb1 O7 Pb6 125.3(3) 1_565 . ? S3 O7 Pb4 99.9(5) . 1_565 ? Pb1 O7 Pb4 78.2(2) 1_565 1_565 ? Pb6 O7 Pb4 116.3(3) . 1_565 ? S3 O8 Pb1 130.6(6) . 2_667 ? S3 O8 Pb2 137.6(6) . 2_766 ? Pb1 O8 Pb2 77.3(2) 2_667 2_766 ? S3 O8 Pb4 98.9(5) . 1_565 ? Pb1 O8 Pb4 100.1(3) 2_667 1_565 ? Pb2 O8 Pb4 107.1(3) 2_766 1_565 ? S3 O9 Pb4 147.7(6) . 2_667 ? S3 O9 Pb2 130.5(6) . 2_666 ? Pb4 O9 Pb2 77.3(2) 2_667 2_666 ? S3 O9 Pb1 93.3(5) . 1_565 ? Pb4 O9 Pb1 95.8(3) 2_667 1_565 ? Pb2 O9 Pb1 102.7(3) 2_666 1_565 ? S3 O9 Pb1 80.2(4) . 2_667 ? Pb4 O9 Pb1 67.5(2) 2_667 2_667 ? Pb2 O9 Pb1 134.8(4) 2_666 2_667 ? Pb1 O9 Pb1 108.0(3) 1_565 2_667 ? S4 O10 Pb7 103.3(5) 1_455 1_545 ? S4 O10 Pb3 120.7(5) 1_455 1_455 ? Pb7 O10 Pb3 128.6(3) 1_545 1_455 ? S4 O10 Pb8 99.6(5) 1_455 1_445 ? Pb7 O10 Pb8 78.9(2) 1_545 1_445 ? Pb3 O10 Pb8 115.1(3) 1_455 1_445 ? S4 O11 Pb7 128.1(6) . 2_666 ? S4 O11 Pb5 141.3(6) . 2_666 ? Pb7 O11 Pb5 77.2(2) 2_666 2_666 ? S4 O11 Pb8 98.0(5) . 1_545 ? Pb7 O11 Pb8 99.7(3) 2_666 1_545 ? Pb5 O11 Pb8 106.4(3) 2_666 1_545 ? S4 O12 Pb5 129.0(6) 1_455 2_666 ? S4 O12 Pb8 148.7(6) 1_455 2_666 ? Pb5 O12 Pb8 77.0(2) 2_666 2_666 ? S4 O12 Pb7 94.4(5) 1_455 1_545 ? Pb5 O12 Pb7 103.8(3) 2_666 1_545 ? Pb8 O12 Pb7 95.2(3) 2_666 1_545 ? S4 O12 Pb7 80.7(4) 1_455 2_566 ? Pb5 O12 Pb7 134.2(4) 2_666 2_566 ? Pb8 O12 Pb7 67.9(2) 2_666 2_566 ? Pb7 O12 Pb7 107.8(3) 1_545 2_566 ? S5 O13 Pb3 146.7(8) . . ? S5 O14 Pb2 148.7(10) . 2_766 ? S5 O14 Pb3 148.8(9) . 2_767 ? Pb2 O14 Pb3 62.4(2) 2_766 2_767 ? S6 O16 Pb6 140.8(8) . . ? S6 O17 Pb5 141.7(9) . 2_666 ? Pb1 O19 Pb2 105.8(4) 1_655 1_556 ? Pb1 O19 Pb4 106.6(4) 1_655 . ? Pb2 O19 Pb4 106.5(3) 1_556 . ? Pb1 O19 Pb1 140.8(3) 1_655 2_657 ? Pb2 O19 Pb1 100.7(3) 1_556 2_657 ? Pb4 O19 Pb1 92.7(3) . 2_657 ? Pb1 O19 Pb4 91.5(2) 1_655 2_757 ? Pb2 O19 Pb4 100.2(3) 1_556 2_757 ? Pb4 O19 Pb4 141.8(3) . 2_757 ? Pb1 O19 Pb4 55.23(12) 2_657 2_757 ? Pb1 O19 Pb3 67.0(2) 1_655 . ? Pb2 O19 Pb3 68.9(2) 1_556 . ? Pb4 O19 Pb3 66.5(2) . . ? Pb1 O19 Pb3 151.3(2) 2_657 . ? Pb4 O19 Pb3 150.6(2) 2_757 . ? Pb3 O20 Pb2 108.7(4) 1_455 1_456 ? Pb3 O20 Pb1 105.0(4) 1_455 . ? Pb2 O20 Pb1 98.5(4) 1_456 . ? Pb3 O20 Pb4 67.5(2) 1_455 1_455 ? Pb2 O20 Pb4 64.7(2) 1_456 1_455 ? Pb1 O20 Pb4 64.5(2) . 1_455 ? Pb4 OH21 Pb1 101.3(4) 1_455 . ? Pb4 OH21 Pb3 105.4(4) 1_455 1_455 ? Pb1 OH21 Pb3 105.8(3) . 1_455 ? Pb4 OH21 Pb2 64.2(2) 1_455 1_456 ? Pb1 OH21 Pb2 63.5(2) . 1_456 ? Pb3 OH21 Pb2 69.1(2) 1_455 1_456 ? Pb4 OH21 Pb8 87.7(3) 1_455 1_445 ? Pb1 OH21 Pb8 141.8(3) . 1_445 ? Pb3 OH21 Pb8 107.4(3) 1_455 1_445 ? Pb2 OH21 Pb8 148.2(3) 1_456 1_445 ? Pb3 OH22 Pb4 104.4(4) . . ? Pb3 OH22 Pb2 107.8(4) . 1_556 ? Pb4 OH22 Pb2 99.1(3) . 1_556 ? Pb3 OH22 Pb1 67.7(2) . 1_655 ? Pb4 OH22 Pb1 64.4(2) . 1_655 ? Pb2 OH22 Pb1 63.7(2) 1_556 1_655 ? Pb8 O23 Pb7 106.8(3) . . ? Pb8 O23 Pb5 106.1(4) . . ? Pb7 O23 Pb5 105.6(4) . . ? Pb8 O23 Pb7 94.0(3) . 2_676 ? Pb7 O23 Pb7 140.6(3) . 2_676 ? Pb5 O23 Pb7 100.0(3) . 2_676 ? Pb8 O23 Pb8 143.4(3) . 2_676 ? Pb7 O23 Pb8 90.7(3) . 2_676 ? Pb5 O23 Pb8 99.4(3) . 2_676 ? Pb7 O23 Pb8 55.38(11) 2_676 2_676 ? Pb8 O23 Pb6 66.5(2) . . ? Pb7 O23 Pb6 66.6(2) . . ? Pb5 O23 Pb6 69.1(2) . . ? Pb7 O23 Pb6 152.3(2) 2_676 . ? Pb8 O23 Pb6 149.1(2) 2_676 . ? Pb6 OH24 Pb7 105.7(4) . . ? Pb6 OH24 Pb5 109.3(4) . . ? Pb7 OH24 Pb5 98.8(3) . . ? Pb6 OH24 Pb8 68.2(2) . . ? Pb7 OH24 Pb8 65.0(2) . . ? Pb5 OH24 Pb8 64.8(2) . . ? Pb6 OH25 Pb8 105.0(4) . . ? Pb6 OH25 Pb5 109.4(4) . . ? Pb8 OH25 Pb5 98.2(3) . . ? Pb6 OH25 Pb7 68.1(2) . . ? Pb8 OH25 Pb7 64.6(2) . . ? Pb5 OH25 Pb7 64.4(2) . . ? Pb8 OH26 Pb7 101.2(4) . . ? Pb8 OH26 Pb6 105.3(4) . . ? Pb7 OH26 Pb6 104.5(3) . . ? Pb8 OH26 Pb5 63.4(2) . . ? Pb7 OH26 Pb5 63.2(2) . . ? Pb6 OH26 Pb5 68.9(2) . . ? Pb8 OH26 Pb4 87.1(2) . 1_565 ? Pb7 OH26 Pb4 143.8(3) . 1_565 ? Pb6 OH26 Pb4 107.1(3) . 1_565 ? Pb5 OH26 Pb4 146.4(2) . 1_565 ? Cu5 OW27 Pb3 81.9(5) . 1_455 ? _refine_diff_density_max 6.632 _refine_diff_density_min -2.721 _refine_diff_density_rms 0.609 _shelx_res_file ; TITL hayelasdiite JS35.res created by SHELXL-2016/6 at 18:53:31 on 20-Feb-2022 CELL 0.71075 7.52089 14.93450 17.98950 106.72700 90.96550 90.03070 ZERR 2 0.00015 0.00034 0.00126 0.00750 0.00640 0.00630 LATT 1 SFAC H O PB S CU UNIT 34 62 16 24 10 L.S. 10 omit 0 0 5 CONN 15 3.0 PB1 CONN 15 3.0 PB2 CONN 15 3.0 PB3 CONN 15 3.0 PB4 CONN 15 3.0 PB5 CONN 15 3.0 PB6 CONN 15 3.0 PB7 CONN 15 3.0 PB8 FMAP 2 PLAN 20 ACTA SIZE 0.260 0.080 0.040 WGHT 0.066200 33.340000 FVAR 0.07043 PB1 3 0.243930 0.054310 0.896418 11.00000 0.01817 0.02770 = 0.02886 0.00995 0.00320 0.00456 PB2 3 0.990447 0.218765 0.042461 11.00000 0.04479 0.02227 = 0.01691 0.00076 0.00155 0.00009 PB3 3 0.999196 0.242175 0.835815 11.00000 0.04115 0.02416 = 0.02867 0.01533 0.00394 -0.00007 PB4 3 0.760846 0.047148 0.885080 11.00000 0.01928 0.02852 = 0.02913 0.01085 -0.00411 -0.00807 PB5 3 0.520838 0.782275 0.457295 11.00000 0.04167 0.02258 = 0.01581 0.00198 0.00071 -0.00092 PB6 3 0.494434 0.758695 0.665121 11.00000 0.03990 0.02540 = 0.02435 0.01374 0.00023 -0.00313 PB7 3 0.254065 0.944776 0.600546 11.00000 0.01872 0.02988 = 0.03038 0.01172 0.00429 0.00541 PB8 3 0.735926 0.955089 0.618024 11.00000 0.02004 0.02772 = 0.02715 0.00932 -0.00435 -0.00887 CU1 5 0.757263 0.347346 0.709324 11.00000 0.03508 0.02522 = 0.03997 0.00375 0.00785 -0.00260 CU2 5 0.266531 0.342462 0.705824 11.00000 0.03977 0.02162 = 0.03446 0.00461 -0.00953 0.00028 CU3 5 0.753316 0.655581 0.796410 11.00000 0.03565 0.02409 = 0.04136 0.01001 0.00506 0.00010 CU4 5 0.256619 0.659462 0.786066 11.00000 0.04258 0.02139 = 0.03450 0.00528 -0.01041 -0.00235 CU5 5 0.106012 0.498313 0.791168 11.00000 0.06020 0.04985 = 0.03824 0.01207 0.00670 -0.00170 S1 4 0.502732 0.155253 0.736295 11.00000 0.02029 0.01743 = 0.01756 0.00648 -0.00139 -0.00191 S1A 4 0.511197 0.298379 0.757468 11.00000 0.03060 0.01716 = 0.02219 0.00034 0.00143 -0.00388 S2 4 0.997489 0.846995 0.765169 11.00000 0.02018 0.01546 = 0.01369 0.00328 0.00063 -0.00020 S2A 4 0.994541 0.703608 0.746033 11.00000 0.02954 0.01652 = 0.02632 0.00171 -0.00019 -0.00106 S3 4 0.500929 0.846479 0.902063 11.00000 0.01744 0.01625 = 0.01595 0.00364 -0.00067 -0.00149 S3A 4 0.500085 0.702568 0.860721 11.00000 0.03415 0.01712 = 0.02893 0.00524 -0.00116 -0.00032 S4 4 0.999695 0.153682 0.599890 11.00000 0.01564 0.01804 = 0.01632 0.00247 0.00060 -0.00315 S4A 4 0.009267 0.297883 0.642905 11.00000 0.03299 0.01688 = 0.02983 0.00178 0.00111 -0.00337 S5 4 0.759874 0.500401 0.904988 11.00000 0.03866 0.05152 = 0.02720 0.01083 0.00072 -0.00066 S5A 4 0.809949 0.500831 0.790776 11.00000 0.04419 0.04372 = 0.02762 0.01022 0.00144 -0.00367 S6 4 0.223270 0.504031 0.603768 11.00000 0.06119 0.03434 = 0.03430 0.01062 -0.00433 -0.00178 S6A 4 0.342222 0.502225 0.711609 11.00000 0.08297 0.00577 = 0.01717 -0.00011 -0.01076 -0.00150 O1 2 0.353863 0.136202 0.780593 11.00000 0.03373 0.03167 = 0.03639 0.01538 0.00949 -0.00571 O2 2 0.477631 0.109917 0.653172 11.00000 0.03731 0.01240 = 0.02249 0.00368 -0.00068 -0.00614 O3 2 0.673051 0.128198 0.763693 11.00000 0.03523 0.02942 = 0.04159 0.01102 -0.00526 0.00514 O4 2 0.142323 0.867238 0.720675 11.00000 0.04229 0.03607 = 0.03046 0.00919 0.00929 -0.00854 O5 2 0.020904 0.892885 0.848414 11.00000 0.04007 0.01960 = 0.01604 -0.00296 0.00135 -0.00568 O6 2 0.822609 0.872103 0.738411 11.00000 0.02893 0.03918 = 0.03335 0.01033 -0.01424 -0.00137 O7 2 0.482257 0.884290 0.836676 11.00000 0.04145 0.01850 = 0.02228 0.00723 0.00085 0.00453 O8 2 0.671937 0.872295 0.942163 11.00000 0.02207 0.03599 = 0.03487 0.00873 -0.01401 -0.01325 O9 2 0.352120 0.872733 0.956289 11.00000 0.02385 0.03781 = 0.03043 0.00126 0.01107 -0.00809 O10 2 0.020816 0.114353 0.665344 11.00000 0.02386 0.02795 = 0.02500 0.00973 0.00303 0.00044 O11 2 0.823889 0.130809 0.561290 11.00000 0.02006 0.03429 = 0.03483 0.01393 -0.01011 -0.00904 O12 2 0.147252 0.125643 0.544613 11.00000 0.03053 0.03173 = 0.02684 0.00172 0.00725 -0.00050 O13 2 0.831260 0.414843 0.912026 11.00000 0.04968 0.04022 = 0.05629 0.02582 0.01411 0.00802 O14 2 0.842905 0.587769 0.950995 11.00000 0.06114 0.07095 = 0.06177 -0.02305 0.02424 -0.01688 OH15 2 0.560014 0.502831 0.911908 11.00000 0.06461 0.05863 = 0.04861 0.01487 0.02352 0.00324 O16 2 0.276367 0.591551 0.591929 11.00000 0.08931 0.10733 = 0.05683 0.03591 -0.02399 -0.01936 O17 2 0.306491 0.422966 0.550175 11.00000 0.09962 0.08894 = 0.03429 -0.00240 -0.00282 0.02446 OH18 2 0.018728 0.497682 0.601786 11.00000 0.07420 0.06118 = 0.05431 0.01163 -0.00891 -0.01586 O19 2 0.997227 0.067644 0.968867 11.00000 0.01689 0.01598 = 0.02306 0.00949 -0.00803 0.00076 O20 2 0.175970 0.217545 0.936805 11.00000 0.02891 0.01971 = 0.03047 0.00651 -0.00442 -0.00417 OH21 2 0.006259 0.079252 0.817973 11.00000 0.02462 0.02256 = 0.01948 0.00458 0.00110 -0.00397 OH22 2 0.812295 0.211790 0.929485 11.00000 0.02379 0.02444 = 0.02270 0.01346 -0.00162 -0.00239 O23 2 0.506838 0.934410 0.531924 11.00000 0.02472 0.01809 = 0.00790 0.00602 -0.00232 -0.00026 OH24 2 0.327094 0.783311 0.561908 11.00000 0.02796 0.02392 = 0.01786 0.00757 -0.00296 -0.00436 OH25 2 0.685414 0.789359 0.574500 11.00000 0.02070 0.01773 = 0.02387 0.00780 0.00075 0.00092 OH26 2 0.488278 0.923488 0.683103 11.00000 0.02152 0.02535 = 0.01858 0.00481 0.00001 -0.00643 OW27 2 0.238206 0.488175 0.893802 11.00000 0.11298 0.10491 = 0.01507 0.03849 0.00669 0.04139 OW28 2 0.676804 0.590069 0.608012 11.00000 0.03666 0.09220 = 0.11952 0.03797 0.00489 -0.01358 OW29 2 0.673086 0.397614 0.589898 11.00000 0.06744 0.08852 = 0.13218 -0.01176 0.04521 -0.01378 OW30 2 0.002842 0.688678 0.543177 11.00000 0.03657 0.03978 = 0.03895 0.00911 -0.00476 -0.00177 OW31 2 0.497646 0.315711 0.954659 11.00000 0.02546 0.03726 = 0.03569 0.00544 0.00526 0.00467 HKLF 4 REM hayelasdiite REM R1 = 0.0550 for 5636 Fo > 4sig(Fo) and 0.0785 for all 8835 data REM 505 parameters refined using 0 restraints END WGHT 0.0662 33.3381 REM Highest difference peak 6.632, deepest hole -2.721, 1-sigma level 0.609 Q1 1 0.7400 0.4986 0.5930 11.00000 0.05 6.63 Q2 1 0.6915 0.5006 0.7098 11.00000 0.05 6.13 Q3 1 0.7409 -0.0019 0.8914 11.00000 0.05 5.13 Q4 1 0.2706 0.9963 0.5954 11.00000 0.05 5.02 Q5 1 0.2622 0.1036 0.8887 11.00000 0.05 4.96 Q6 1 0.5432 0.8362 0.4575 11.00000 0.05 4.88 Q7 1 0.7195 0.9027 0.6191 11.00000 0.05 4.85 Q8 1 0.4747 0.7011 0.6647 11.00000 0.05 4.81 Q9 1 1.0118 0.2966 0.8329 11.00000 0.05 4.44 Q10 1 1.0097 0.2636 0.0341 11.00000 0.05 4.38 Q11 1 0.2297 0.0049 0.8975 11.00000 0.05 4.23 Q12 1 0.9701 0.1862 0.8296 11.00000 0.05 4.19 Q13 1 0.7546 1.0033 0.6101 11.00000 0.05 3.83 Q14 1 0.7685 0.0991 0.8910 11.00000 0.05 3.82 Q15 1 0.2326 0.8931 0.6030 11.00000 0.05 3.80 Q16 1 0.5118 0.8149 0.6697 11.00000 0.05 3.77 Q17 1 0.9813 0.1635 0.0477 11.00000 0.05 3.74 Q18 1 0.3012 0.5024 0.7158 11.00000 0.05 3.58 Q19 1 0.5072 0.7359 0.4700 11.00000 0.05 3.50 Q20 1 0.6549 0.9604 0.6135 11.00000 0.05 3.41 ; _shelx_res_checksum 720 _shelx_hkl_file ; 1 -1 0 15.42 0.54 1 -1 0 14.66 0.51 -1 1 0 13.08 0.52 -1 1 0 14.32 0.49 1 1 0 12.69 0.72 1 1 0 14.78 0.47 -1 -1 0 14.29 0.46 -1 -1 0 15.16 1.15 0 -1 -2 1282.58 62.93 0 1 2 1165.22 57.73 0 1 2 1098.55 57.34 0 1 2 1262.74 62.33 0 -1 -2 1198.67 59.02 0 -1 -2 1209.84 62.63 1 1 -1 3.94 0.27 -1 -1 1 5.44 0.53 1 1 -1 4.77 0.34 1 1 -1 5.69 0.51 -1 -1 1 3.64 0.32 -1 -1 1 3.47 0.26 0 2 -2 342.10 13.54 0 -2 2 403.45 15.33 0 -2 2 407.58 15.55 0 2 -2 384.40 13.97 0 2 -2 370.45 14.50 0 -2 2 386.30 14.89 1 -1 1 61.57 2.01 -1 1 -1 72.00 1.95 1 -1 1 64.64 1.32 1 -1 1 65.33 1.97 1 -1 1 68.28 1.94 0 2 1 4.46 0.29 0 -2 -1 4.05 0.30 0 2 1 4.49 0.57 0 2 1 3.57 0.43 0 -2 -1 5.09 0.52 0 2 1 3.86 0.41 1 -1 -1 417.19 15.05 -1 1 1 407.87 14.78 -1 1 1 529.64 17.01 1 -1 -1 473.16 15.81 1 -1 -1 394.35 14.09 -1 1 1 397.99 14.02 0 1 -3 1.11 0.47 0 -1 3 1.03 0.22 0 -1 3 1.60 0.54 0 1 -3 1.00 0.26 0 1 -3 0.72 0.29 0 -1 3 1.28 0.33 1 1 1 210.42 5.84 1 1 1 198.16 6.53 -1 -1 -1 211.86 7.81 1 1 1 231.41 6.69 1 1 1 222.45 6.06 -1 -1 -1 234.83 6.81 0 0 -3 1.68 0.30 0 0 3 1.19 0.23 0 0 -3 1.50 0.25 0 0 3 1.67 0.32 0 0 3 0.88 0.53 -1 0 2 11.46 0.77 1 0 -2 12.64 0.82 1 0 -2 10.97 0.24 1 1 -2 12.05 0.52 -1 -1 2 16.56 0.84 -1 -1 2 15.37 1.02 1 1 -2 15.59 0.96 1 0 2 29.81 0.95 -1 0 -2 25.90 1.18 -1 0 -2 29.69 0.96 1 -1 2 30.15 0.83 1 -1 2 31.16 1.02 1 -1 2 39.48 1.39 -1 1 -2 34.63 1.24 -1 1 -2 35.63 1.17 0 2 -3 4.56 0.64 0 -2 3 3.74 0.74 0 -2 3 3.78 0.46 0 -2 3 3.44 0.71 0 2 -3 4.12 0.44 0 2 -3 3.06 0.42 -1 -2 1 498.35 20.64 -1 -2 1 526.07 22.96 -1 -2 1 525.56 20.28 1 2 -1 491.23 19.29 1 2 -1 494.93 20.65 1 2 -1 576.76 22.33 -1 2 -1 431.48 17.98 -1 2 -1 499.55 18.60 1 -2 1 453.28 17.15 1 -2 1 496.33 20.66 1 -2 1 639.39 22.18 1 -2 0 6.60 0.60 -1 2 0 5.97 0.52 -1 2 0 5.00 0.38 1 -2 0 5.00 0.37 -1 -2 0 4.85 0.62 1 2 0 5.16 0.53 -1 -2 0 5.59 0.51 -1 -2 0 5.32 0.49 1 2 0 4.87 0.56 1 2 0 5.13 0.46 1 -1 -2 3.69 0.31 -1 1 2 3.76 0.52 -1 1 2 2.86 0.50 1 -1 -2 3.48 0.81 -1 1 2 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7 -6 2810.02 266.35 2 -7 6 3244.01 320.48 -2 7 -6 3294.16 298.47 3 -5 6 20.75 2.58 -3 5 -6 15.26 1.12 -3 5 -6 9.68 1.35 3 -5 6 16.44 1.20 3 -5 6 19.73 2.01 1 3 8 7.75 2.18 -1 -3 -8 8.93 1.43 1 3 8 6.20 2.07 -1 -3 -8 6.67 1.65 -1 -3 -8 5.81 2.12 1 3 8 13.39 1.54 4 -1 4 326.30 17.47 4 -1 4 326.95 10.81 4 -1 4 338.17 11.52 4 -1 4 364.75 16.89 -4 1 -4 396.30 21.66 4 -1 4 412.29 20.32 0 0 -10 29.62 1.81 0 0 10 29.13 3.81 0 0 -10 26.10 2.07 0 0 10 28.53 1.65 0 0 -10 25.71 3.04 0 0 10 26.90 2.37 -3 -6 0 1.19 1.03 -3 -6 0 3.87 1.40 -3 -6 0 1.82 1.68 3 6 0 2.76 1.40 3 6 0 2.27 1.00 3 6 0 2.52 1.38 -1 -4 10 0.59 0.74 1 4 -10 0.83 1.62 -1 -4 10 1.36 1.70 -1 -4 10 1.03 0.57 -1 -4 10 4.11 1.21 1 4 -10 2.18 1.01 1 7 3 33.42 2.32 1 7 3 29.17 2.16 1 7 3 30.52 2.77 1 7 3 32.38 3.55 -1 -7 -3 24.33 2.62 1 7 3 18.63 2.28 4 -3 3 17.73 1.78 4 -3 3 17.11 2.31 4 -3 3 4.60 2.06 4 -3 3 7.44 1.46 2 -2 -8 200.02 6.39 -2 2 8 194.12 8.45 2 -2 -8 191.66 7.87 -2 2 8 116.27 8.42 -2 2 8 145.95 7.57 2 -2 -8 193.61 12.53 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148.92 7.55 -3 -6 -1 124.15 7.44 3 6 1 116.98 5.74 -3 -6 -1 124.31 6.41 4 1 -5 20.00 2.98 -4 -1 5 25.26 1.42 -4 -1 5 16.70 2.70 4 1 -5 21.03 0.76 4 1 -5 26.60 1.23 -4 -4 2 460.24 22.52 4 4 -2 488.95 28.47 4 4 -2 450.44 20.87 4 4 -2 604.63 27.91 -4 -4 2 493.34 23.09 -4 -4 2 497.10 29.00 -4 -4 1 4.15 1.03 4 4 -1 10.78 1.34 -4 -4 1 3.52 2.05 4 4 -1 6.73 0.90 -4 -4 1 9.46 1.13 4 1 4 907.73 50.36 4 1 4 745.38 37.51 4 1 4 795.30 50.17 4 1 4 877.46 41.35 4 1 4 852.76 52.55 -4 -1 -4 926.77 52.46 -4 3 -4 1996.28 118.26 4 -3 4 1793.22 111.02 4 -3 4 1480.08 111.05 4 -3 4 1401.53 109.82 4 -3 4 2010.98 153.93 4 -4 2 85.23 4.66 4 -4 2 67.25 4.77 4 -4 2 69.14 4.16 -4 4 -2 58.43 1.70 4 -4 2 87.74 4.68 -4 4 -2 73.82 1.98 2 5 -9 1.97 0.54 -2 -5 9 1.22 1.66 -2 -5 9 2.40 1.21 -2 -5 9 0.03 1.26 2 5 -9 2.63 1.09 2 5 -9 3.26 1.80 -3 -3 8 6.21 4.42 -3 -3 8 19.51 2.03 3 3 -8 21.45 1.71 3 3 -8 15.74 4.87 -1 0 -10 11.43 4.82 -1 0 -10 29.56 3.21 -1 0 -10 38.28 2.46 1 0 10 31.13 2.08 1 0 10 32.16 2.54 1 0 10 24.05 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6 -2 -17 8.02 4.99 6 10 -17 1.28 2.13 6 10 -17 -2.26 4.95 -2 18 -13 0.21 2.40 -2 18 -13 -2.01 3.09 8 -7 12 60.44 13.88 8 -7 12 30.90 6.52 8 -7 12 23.91 6.12 2 -12 21 -1.79 3.71 -2 12 -21 0.85 1.89 -2 12 -21 -0.01 2.23 2 -12 21 -0.88 2.70 -5 14 -15 3.03 2.44 5 -14 15 -2.91 4.87 -9 -4 9 0.15 5.18 9 4 -9 14.87 6.37 5 -1 -19 323.65 32.18 7 7 -16 1.55 2.00 7 -5 -13 4.30 3.42 8 -5 -10 -1.70 3.62 -8 5 10 0.00 2.43 3 -1 -21 26.19 7.88 5 -11 18 4.39 4.30 -5 11 -18 -0.03 3.09 -5 11 -18 0.45 1.36 5 -11 18 -0.20 2.60 8 9 4 120.18 8.59 -8 6 9 -2.01 1.96 8 -6 -9 1.76 2.24 3 -17 14 0.37 4.37 1 6 19 9.46 4.25 -1 -6 -19 6.47 4.73 5 10 -19 174.93 36.81 2 -7 -18 0.07 3.42 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 88038