data_cherokeeite _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'cherokeeite' _chemical_compound_source 'Redmond mine, North Carolina' _chemical_formula_sum 'H6 O9 Pb2 S Zn' _chemical_formula_weight 661.86 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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.1697(7) _cell_length_b 6.47173(19) _cell_length_c 17.5304(12) _cell_angle_alpha 90 _cell_angle_beta 115.440(8) _cell_angle_gamma 90 _cell_volume 1759.06(19) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 11437 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.4 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Colorless' _exptl_crystal_density_diffrn 4.998 _exptl_crystal_F_000 2304 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 41.153 _shelx_estimated_absorpt_T_min 0.083 _shelx_estimated_absorpt_T_max 0.191 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.488 _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 12455 _diffrn_reflns_av_unetI/netI 0.0591 _diffrn_reflns_av_R_equivalents 0.0882 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.401 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_full 25.027 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_point_group_measured_fraction_full 0.995 _reflns_number_total 3091 _reflns_number_gt 2681 _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^)+(0.0514P)^2^+24.3500P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_extinction_coef 0.00012(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3091 _refine_ls_number_parameters 236 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0495 _refine_ls_R_factor_gt 0.0425 _refine_ls_wR_factor_ref 0.1107 _refine_ls_wR_factor_gt 0.1068 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.098 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb1 Pb 0.38558(3) 0.70026(8) 0.93592(4) 0.02292(19) Uani 1 1 d . . . . . Pb2 Pb 0.56051(3) 0.77873(8) 0.61112(4) 0.02148(18) Uani 1 1 d . . . . . Pb3 Pb 0.42432(4) 0.70695(8) 0.74237(4) 0.02655(19) Uani 1 1 d . . . . . Pb4 Pb 0.73476(4) 0.30027(9) 0.91615(4) 0.02837(19) Uani 1 1 d . . . . . Zn1 Zn 0.74599(9) 0.0445(2) 0.74928(9) 0.0185(4) Uani 1 1 d . . . . . Zn2 Zn 0.25102(9) 0.9575(2) 0.75147(9) 0.0202(4) Uani 1 1 d . . . . . S1 S 0.4567(2) 0.2383(6) 0.6232(2) 0.0233(8) Uani 1 1 d . . . . . S2 S 0.1250(2) 0.7366(6) 0.4593(2) 0.0262(8) Uani 1 1 d D . . . . O1 O 0.5093(8) 0.4119(19) 0.6691(8) 0.058(4) Uani 1 1 d . . . . . O2 O 0.4812(10) 0.179(2) 0.5565(10) 0.067(4) Uani 1 1 d . . . . . O3 O 0.3665(8) 0.2998(19) 0.5875(11) 0.061(4) Uani 1 1 d . . . . . O4 O 0.4760(9) 0.0647(18) 0.6826(7) 0.053(3) Uani 1 1 d . . . . . O5 O 0.0981(11) 0.798(3) 0.3718(7) 0.091(6) Uani 1 1 d D . . . . O6 O 0.1513(13) 0.5207(16) 0.4735(16) 0.126(8) Uani 1 1 d D . . . . O7 O 0.1987(6) 0.8661(17) 0.5102(8) 0.052(3) Uani 1 1 d D . . . . O8 O 0.0561(8) 0.777(3) 0.4853(10) 0.078(5) Uani 1 1 d D . . . . OH1 O 0.6830(6) 0.2993(12) 0.7723(6) 0.018(2) Uani 1 1 d . . . . . OH2 O 0.8315(6) 0.2869(14) 0.7499(7) 0.024(2) Uani 1 1 d . . . . . OH3 O 0.8203(6) 0.0683(14) 0.8837(6) 0.021(2) Uani 1 1 d . . . . . OH4 O 0.6709(6) 0.0101(14) 0.6147(6) 0.025(2) Uani 1 1 d . . . . . OH5 O 0.2747(6) 0.7078(13) 0.6858(6) 0.021(2) Uani 1 1 d . . . . . OH6 O 0.2553(6) 0.2064(13) 0.6733(6) 0.023(2) Uani 1 1 d . . . . . OH7 O 0.3856(6) 0.9226(13) 0.8279(6) 0.020(2) Uani 1 1 d . . . . . OH8 O 0.1154(6) 0.9880(13) 0.6740(6) 0.0198(19) Uani 1 1 d . . . . . OW1 O 0.3543(7) 0.7021(15) 0.5251(7) 0.033(3) Uani 1 1 d . . . . . OW2 O 0.5221(8) 0.2142(17) 0.8469(8) 0.045(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 0.0217(3) 0.0267(3) 0.0190(3) 0.0007(2) 0.0075(3) 0.0011(2) Pb2 0.0156(3) 0.0240(3) 0.0219(3) -0.0006(2) 0.0053(2) 0.00002(19) Pb3 0.0250(3) 0.0283(3) 0.0340(4) -0.0005(2) 0.0198(3) -0.0004(2) Pb4 0.0317(4) 0.0341(4) 0.0255(4) -0.0031(2) 0.0182(3) -0.0025(2) Zn1 0.0187(8) 0.0165(8) 0.0183(9) -0.0017(6) 0.0059(7) -0.0004(6) Zn2 0.0196(8) 0.0177(8) 0.0221(9) 0.0030(6) 0.0079(7) 0.0032(6) S1 0.0212(18) 0.0226(16) 0.024(2) 0.0012(15) 0.0081(16) 0.0028(14) S2 0.0207(19) 0.0291(18) 0.026(2) -0.0059(16) 0.0072(16) -0.0040(15) O1 0.044(7) 0.043(7) 0.058(9) -0.008(6) -0.006(6) 0.010(6) O2 0.083(11) 0.082(11) 0.054(10) 0.011(8) 0.045(9) 0.022(8) O3 0.027(7) 0.061(9) 0.094(12) 0.028(8) 0.023(7) 0.015(6) O4 0.082(9) 0.039(7) 0.029(7) 0.015(5) 0.014(6) 0.014(7) O5 0.077(12) 0.149(18) 0.050(11) 0.004(10) 0.030(9) 0.002(11) O6 0.127(16) 0.023(8) 0.24(3) 0.035(11) 0.090(17) 0.021(9) O7 0.033(6) 0.035(6) 0.085(10) -0.025(7) 0.022(7) -0.016(6) O8 0.031(8) 0.143(15) 0.063(11) -0.023(10) 0.023(8) -0.013(8) OH1 0.016(5) 0.018(5) 0.019(6) -0.001(4) 0.006(4) 0.001(3) OH2 0.017(5) 0.032(6) 0.021(6) -0.003(4) 0.006(4) 0.001(4) OH3 0.022(5) 0.020(5) 0.019(5) -0.001(4) 0.006(4) -0.005(4) OH4 0.018(5) 0.025(5) 0.027(6) -0.001(4) 0.005(4) -0.003(4) OH5 0.031(6) 0.023(5) 0.015(5) 0.001(4) 0.013(5) 0.002(4) OH6 0.020(5) 0.024(5) 0.022(6) -0.005(4) 0.007(5) -0.004(4) OH7 0.014(4) 0.020(5) 0.023(5) 0.002(4) 0.005(4) 0.003(4) OH8 0.024(5) 0.013(4) 0.022(5) -0.002(4) 0.010(4) -0.003(4) OW1 0.023(6) 0.039(7) 0.034(7) 0.000(5) 0.008(5) -0.001(4) OW2 0.048(8) 0.045(7) 0.040(8) 0.004(5) 0.017(6) 0.009(6) _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 OH6 2.353(10) 2_556 ? Pb1 OH8 2.361(9) 2_546 ? Pb1 OH7 2.379(9) . ? Pb1 O8 2.676(11) 4_676 ? Pb1 O6 2.843(16) 2_556 ? Pb1 O7 2.973(12) 2_546 ? Pb1 O8 3.036(17) 2_546 ? Pb1 OW2 3.483(13) 3_667 ? Pb1 Zn2 3.4845(15) 2_546 ? Pb1 Zn2 3.4851(15) . ? Pb1 S2 3.564(4) 2_546 ? Pb1 Pb3 3.7277(8) . ? Pb1 Pb4 3.9494(8) 3_667 ? Pb1 O8 3.958(19) 2_556 ? Pb1 OH5 3.960(10) . ? Pb2 OH2 2.344(10) 2_656 ? Pb2 OH4 2.395(9) 1_565 ? Pb2 OH3 2.427(8) 2_656 ? Pb2 O2 2.723(15) 3_666 ? Pb2 O1 2.865(14) . ? Pb2 O2 2.890(14) 1_565 ? Pb2 O4 2.943(13) 1_565 ? Pb2 OW1 3.236(11) . ? Pb2 Zn1 3.5127(15) 1_565 ? Pb2 Zn1 3.5129(15) 2_656 ? Pb2 S1 3.520(4) 1_565 ? Pb2 Pb4 3.7480(8) 2_656 ? Pb2 Pb3 3.9497(8) . ? Pb2 S1 3.972(4) . ? Pb2 OH1 3.982(9) 2_656 ? Pb3 OH5 2.322(10) . ? Pb3 OH8 2.341(8) 2_546 ? Pb3 OH7 2.343(9) . ? Pb3 O4 2.837(12) 1_565 ? Pb3 O5 2.870(16) 4_676 ? Pb3 O1 3.006(13) . ? Pb3 Zn2 3.4520(15) . ? Pb3 Zn2 3.4585(15) 2_546 ? Pb3 OW1 3.468(11) . ? Pb3 O3 3.603(16) . ? Pb3 OW2 3.702(12) . ? Pb3 OW2 3.783(12) 1_565 ? Pb3 S1 3.857(4) . ? Pb3 O8 3.871(16) 4_676 ? Pb4 OH1 2.285(9) . ? Pb4 OH3 2.335(9) . ? Pb4 OH4 2.348(9) 2_656 ? Pb4 O6 2.936(16) 4_666 ? Pb4 O7 2.939(13) 4_676 ? Pb4 O3 2.954(16) 4_666 ? Pb4 O5 3.360(19) 4_676 ? Pb4 OW2 3.362(13) . ? Pb4 Zn1 3.4379(15) . ? Pb4 Zn1 3.4411(15) 2_656 ? Pb4 S2 3.785(4) 4_676 ? Pb4 OW1 3.855(10) 4_676 ? Pb4 O2 3.877(17) 4_666 ? Pb4 OW1 3.881(10) 4_666 ? Zn1 OH1 2.105(8) . ? Zn1 OH1 2.132(8) 2_646 ? Zn1 OH2 2.137(9) 2_646 ? Zn1 OH2 2.145(10) . ? Zn1 OH3 2.149(9) . ? Zn1 OH4 2.160(10) . ? Zn2 OH5 2.109(9) 2_556 ? Zn2 OH5 2.123(9) . ? Zn2 OH6 2.125(9) 2_556 ? Zn2 OH7 2.128(9) . ? Zn2 OH6 2.137(10) 1_565 ? Zn2 OH8 2.142(9) . ? S1 O1 1.449(13) . ? S1 O2 1.453(14) . ? S1 O3 1.455(12) . ? S1 O4 1.470(11) . ? S2 O5 1.455(9) . ? S2 O6 1.456(8) . ? S2 O7 1.459(8) . ? S2 O8 1.464(8) . ? O1 OH1 2.839(15) . ? O3 OW1 2.797(16) . ? O3 OH6 2.956(17) . ? O4 OW2 2.811(18) . ? O7 OW1 2.781(15) . ? O7 OH5 2.962(17) . ? OH3 OW1 2.882(14) 4_666 ? OH4 OW1 2.957(15) 3_666 ? OH7 OW2 2.915(15) 1_565 ? OH8 OW2 2.848(14) 2_556 ? 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 OH6 Pb1 OH8 72.6(3) 2_556 2_546 ? OH6 Pb1 OH7 72.2(3) 2_556 . ? OH8 Pb1 OH7 72.8(3) 2_546 . ? OH6 Pb1 O8 149.5(4) 2_556 4_676 ? OH8 Pb1 O8 85.4(4) 2_546 4_676 ? OH7 Pb1 O8 81.4(4) . 4_676 ? OH6 Pb1 O6 92.5(5) 2_556 2_556 ? OH8 Pb1 O6 162.7(5) 2_546 2_556 ? OH7 Pb1 O6 94.6(5) . 2_556 ? O8 Pb1 O6 104.8(5) 4_676 2_556 ? OH6 Pb1 O7 78.5(3) 2_556 2_546 ? OH8 Pb1 O7 90.1(3) 2_546 2_546 ? OH7 Pb1 O7 149.3(3) . 2_546 ? O8 Pb1 O7 123.4(4) 4_676 2_546 ? O6 Pb1 O7 95.6(4) 2_556 2_546 ? OH6 Pb1 O8 114.1(4) 2_556 2_546 ? OH8 Pb1 O8 74.5(4) 2_546 2_546 ? OH7 Pb1 O8 142.6(3) . 2_546 ? O8 Pb1 O8 78.5(5) 4_676 2_546 ? O6 Pb1 O8 120.8(5) 2_556 2_546 ? O7 Pb1 O8 46.4(2) 2_546 2_546 ? OH6 Pb1 OW2 135.4(3) 2_556 3_667 ? OH8 Pb1 OW2 145.6(3) 2_546 3_667 ? OH7 Pb1 OW2 128.2(3) . 3_667 ? O8 Pb1 OW2 73.6(4) 4_676 3_667 ? O6 Pb1 OW2 51.7(5) 2_556 3_667 ? O7 Pb1 OW2 79.8(3) 2_546 3_667 ? O8 Pb1 OW2 74.9(4) 2_546 3_667 ? OH6 Pb1 Zn2 36.9(2) 2_556 2_546 ? OH8 Pb1 Zn2 37.1(2) 2_546 2_546 ? OH7 Pb1 Zn2 75.7(2) . 2_546 ? O8 Pb1 Zn2 121.9(4) 4_676 2_546 ? O6 Pb1 Zn2 129.4(4) 2_556 2_546 ? O7 Pb1 Zn2 75.5(3) 2_546 2_546 ? O8 Pb1 Zn2 88.8(3) 2_546 2_546 ? OW2 Pb1 Zn2 155.2(2) 3_667 2_546 ? OH6 Pb1 Zn2 36.6(2) 2_556 . ? OH8 Pb1 Zn2 75.6(2) 2_546 . ? OH7 Pb1 Zn2 36.8(2) . . ? O8 Pb1 Zn2 118.1(3) 4_676 . ? O6 Pb1 Zn2 87.2(5) 2_556 . ? O7 Pb1 Zn2 115.03(19) 2_546 . ? O8 Pb1 Zn2 144.1(3) 2_546 . ? OW2 Pb1 Zn2 138.36(19) 3_667 . ? Zn2 Pb1 Zn2 55.334(10) 2_546 . ? OH6 Pb1 S2 99.8(2) 2_556 2_546 ? OH8 Pb1 S2 87.0(2) 2_546 2_546 ? OH7 Pb1 S2 159.6(2) . 2_546 ? O8 Pb1 S2 99.8(4) 4_676 2_546 ? O6 Pb1 S2 104.7(4) 2_556 2_546 ? O7 Pb1 S2 23.65(16) 2_546 2_546 ? O8 Pb1 S2 23.96(16) 2_546 2_546 ? OW2 Pb1 S2 70.7(2) 3_667 2_546 ? Zn2 Pb1 S2 86.77(7) 2_546 2_546 ? Zn2 Pb1 S2 136.07(7) . 2_546 ? OH6 Pb1 Pb3 77.4(2) 2_556 . ? OH8 Pb1 Pb3 37.4(2) 2_546 . ? OH7 Pb1 Pb3 37.5(2) . . ? O8 Pb1 Pb3 72.3(3) 4_676 . ? O6 Pb1 Pb3 132.0(4) 2_556 . ? O7 Pb1 Pb3 126.8(3) 2_546 . ? O8 Pb1 Pb3 105.8(3) 2_546 . ? OW2 Pb1 Pb3 144.9(2) 3_667 . ? Zn2 Pb1 Pb3 57.19(3) 2_546 . ? Zn2 Pb1 Pb3 57.07(3) . . ? S2 Pb1 Pb3 123.21(6) 2_546 . ? OH6 Pb1 Pb4 83.6(2) 2_556 3_667 ? OH8 Pb1 Pb4 135.5(2) 2_546 3_667 ? OH7 Pb1 Pb4 134.6(2) . 3_667 ? O8 Pb1 Pb4 126.6(3) 4_676 3_667 ? O6 Pb1 Pb4 47.9(3) 2_556 3_667 ? O7 Pb1 Pb4 47.7(3) 2_546 3_667 ? O8 Pb1 Pb4 82.2(2) 2_546 3_667 ? OW2 Pb1 Pb4 53.3(2) 3_667 3_667 ? Zn2 Pb1 Pb4 106.77(3) 2_546 3_667 ? Zn2 Pb1 Pb4 106.52(3) . 3_667 ? S2 Pb1 Pb4 60.24(6) 2_546 3_667 ? Pb3 Pb1 Pb4 161.07(2) . 3_667 ? OH6 Pb1 O8 106.6(3) 2_556 2_556 ? OH8 Pb1 O8 138.2(3) 2_546 2_556 ? OH7 Pb1 O8 67.7(3) . 2_556 ? O8 Pb1 O8 76.0(5) 4_676 2_556 ? O6 Pb1 O8 36.9(3) 2_556 2_556 ? O7 Pb1 O8 131.3(3) 2_546 2_556 ? O8 Pb1 O8 135.0(5) 2_546 2_556 ? OW2 Pb1 O8 62.6(3) 3_667 2_556 ? Zn2 Pb1 O8 136.2(2) 2_546 2_556 ? Zn2 Pb1 O8 80.8(2) . 2_556 ? S2 Pb1 O8 132.5(2) 2_546 2_556 ? Pb3 Pb1 O8 100.92(18) . 2_556 ? Pb4 Pb1 O8 84.09(15) 3_667 2_556 ? OH6 Pb1 OH5 42.4(3) 2_556 . ? OH8 Pb1 OH5 43.3(2) 2_546 . ? OH7 Pb1 OH5 43.6(3) . . ? O8 Pb1 OH5 107.2(3) 4_676 . ? O6 Pb1 OH5 119.5(5) 2_556 . ? O7 Pb1 OH5 107.0(3) 2_546 . ? O8 Pb1 OH5 115.0(4) 2_546 . ? OW2 Pb1 OH5 170.1(2) 3_667 . ? Zn2 Pb1 OH5 32.11(13) 2_546 . ? Zn2 Pb1 OH5 32.33(13) . . ? S2 Pb1 OH5 118.33(14) 2_546 . ? Pb3 Pb1 OH5 35.00(14) . . ? Pb4 Pb1 OH5 126.08(14) 3_667 . ? O8 Pb1 OH5 107.7(3) 2_556 . ? OH2 Pb2 OH4 72.2(3) 2_656 1_565 ? OH2 Pb2 OH3 72.3(3) 2_656 2_656 ? OH4 Pb2 OH3 72.8(3) 1_565 2_656 ? OH2 Pb2 O2 147.5(4) 2_656 3_666 ? OH4 Pb2 O2 78.7(4) 1_565 3_666 ? OH3 Pb2 O2 85.6(4) 2_656 3_666 ? OH2 Pb2 O1 82.9(3) 2_656 . ? OH4 Pb2 O1 150.3(3) 1_565 . ? OH3 Pb2 O1 84.5(3) 2_656 . ? O2 Pb2 O1 119.2(4) 3_666 . ? OH2 Pb2 O2 112.0(4) 2_656 1_565 ? OH4 Pb2 O2 72.8(4) 1_565 1_565 ? OH3 Pb2 O2 141.7(4) 2_656 1_565 ? O2 Pb2 O2 71.6(5) 3_666 1_565 ? O1 Pb2 O2 133.4(4) . 1_565 ? OH2 Pb2 O4 81.8(3) 2_656 1_565 ? OH4 Pb2 O4 97.2(3) 1_565 1_565 ? OH3 Pb2 O4 154.0(3) 2_656 1_565 ? O2 Pb2 O4 116.5(4) 3_666 1_565 ? O1 Pb2 O4 95.0(4) . 1_565 ? O2 Pb2 O4 47.9(3) 1_565 1_565 ? OH2 Pb2 OW1 135.0(3) 2_656 . ? OH4 Pb2 OW1 143.4(3) 1_565 . ? OH3 Pb2 OW1 131.9(3) 2_656 . ? O2 Pb2 OW1 77.6(4) 3_666 . ? O1 Pb2 OW1 66.3(3) . . ? O2 Pb2 OW1 73.6(4) 1_565 . ? O4 Pb2 OW1 69.8(3) 1_565 . ? OH2 Pb2 Zn1 36.3(2) 2_656 1_565 ? OH4 Pb2 Zn1 37.2(2) 1_565 1_565 ? OH3 Pb2 Zn1 75.4(2) 2_656 1_565 ? O2 Pb2 Zn1 115.8(3) 3_666 1_565 ? O1 Pb2 Zn1 119.1(2) . 1_565 ? O2 Pb2 Zn1 87.0(3) 1_565 1_565 ? O4 Pb2 Zn1 82.3(3) 1_565 1_565 ? OW1 Pb2 Zn1 151.99(19) . 1_565 ? OH2 Pb2 Zn1 36.5(2) 2_656 2_656 ? OH4 Pb2 Zn1 75.6(2) 1_565 2_656 ? OH3 Pb2 Zn1 37.0(2) 2_656 2_656 ? O2 Pb2 Zn1 121.8(3) 3_666 2_656 ? O1 Pb2 Zn1 74.8(2) . 2_656 ? O2 Pb2 Zn1 141.9(3) 1_565 2_656 ? O4 Pb2 Zn1 117.8(2) 1_565 2_656 ? OW1 Pb2 Zn1 140.96(18) . 2_656 ? Zn1 Pb2 Zn1 54.897(10) 1_565 2_656 ? OH2 Pb2 S1 96.5(2) 2_656 1_565 ? OH4 Pb2 S1 83.4(2) 1_565 1_565 ? OH3 Pb2 S1 155.8(2) 2_656 1_565 ? O2 Pb2 S1 94.3(3) 3_666 1_565 ? O1 Pb2 S1 116.0(3) . 1_565 ? O2 Pb2 S1 23.7(3) 1_565 1_565 ? O4 Pb2 S1 24.2(2) 1_565 1_565 ? OW1 Pb2 S1 71.14(19) . 1_565 ? Zn1 Pb2 S1 82.95(7) 1_565 1_565 ? Zn1 Pb2 S1 132.42(7) 2_656 1_565 ? OH2 Pb2 Pb4 76.4(2) 2_656 2_656 ? OH4 Pb2 Pb4 37.3(2) 1_565 2_656 ? OH3 Pb2 Pb4 37.2(2) 2_656 2_656 ? O2 Pb2 Pb4 71.6(3) 3_666 2_656 ? O1 Pb2 Pb4 121.6(3) . 2_656 ? O2 Pb2 Pb4 105.0(3) 1_565 2_656 ? O4 Pb2 Pb4 133.8(3) 1_565 2_656 ? OW1 Pb2 Pb4 147.6(2) . 2_656 ? Zn1 Pb2 Pb4 56.47(3) 1_565 2_656 ? Zn1 Pb2 Pb4 56.41(3) 2_656 2_656 ? S1 Pb2 Pb4 120.19(6) 1_565 2_656 ? OH2 Pb2 Pb3 78.4(2) 2_656 . ? OH4 Pb2 Pb3 135.9(2) 1_565 . ? OH3 Pb2 Pb3 127.8(2) 2_656 . ? O2 Pb2 Pb3 133.9(3) 3_666 . ? O1 Pb2 Pb3 49.3(3) . . ? O2 Pb2 Pb3 89.2(3) 1_565 . ? O4 Pb2 Pb3 45.8(2) 1_565 . ? OW1 Pb2 Pb3 56.7(2) . . ? Zn1 Pb2 Pb3 104.13(3) 1_565 . ? Zn1 Pb2 Pb3 99.37(3) 2_656 . ? S1 Pb2 Pb3 67.84(6) 1_565 . ? Pb4 Pb2 Pb3 154.30(2) 2_656 . ? OH2 Pb2 S1 97.9(2) 2_656 . ? OH4 Pb2 S1 156.5(2) 1_565 . ? OH3 Pb2 S1 83.9(2) 2_656 . ? O2 Pb2 S1 103.3(3) 3_666 . ? O1 Pb2 S1 15.9(3) . . ? O2 Pb2 S1 130.4(3) 1_565 . ? O4 Pb2 S1 102.5(3) 1_565 . ? OW1 Pb2 S1 57.57(19) . . ? Zn1 Pb2 S1 133.55(6) 1_565 . ? Zn1 Pb2 S1 83.95(6) 2_656 . ? S1 Pb2 S1 119.39(9) 1_565 . ? Pb4 Pb2 S1 120.42(5) 2_656 . ? Pb3 Pb2 S1 58.27(5) . . ? OH2 Pb2 OH1 42.2(3) 2_656 2_656 ? OH4 Pb2 OH1 43.7(3) 1_565 2_656 ? OH3 Pb2 OH1 43.2(2) 2_656 2_656 ? O2 Pb2 OH1 105.7(4) 3_666 2_656 ? O1 Pb2 OH1 106.6(3) . 2_656 ? O2 Pb2 OH1 113.6(3) 1_565 2_656 ? O4 Pb2 OH1 113.5(3) 1_565 2_656 ? OW1 Pb2 OH1 172.7(2) . 2_656 ? Zn1 Pb2 OH1 32.28(12) 1_565 2_656 ? Zn1 Pb2 OH1 31.83(12) 2_656 2_656 ? S1 Pb2 OH1 114.69(13) 1_565 2_656 ? Pb4 Pb2 OH1 34.22(13) 2_656 2_656 ? Pb3 Pb2 OH1 120.40(13) . 2_656 ? S1 Pb2 OH1 115.14(12) . 2_656 ? OH5 Pb3 OH8 72.7(3) . 2_546 ? OH5 Pb3 OH7 72.9(3) . . ? OH8 Pb3 OH7 73.8(3) 2_546 . ? OH5 Pb3 O4 107.7(3) . 1_565 ? OH8 Pb3 O4 161.3(3) 2_546 1_565 ? OH7 Pb3 O4 88.3(3) . 1_565 ? OH5 Pb3 O5 157.1(4) . 4_676 ? OH8 Pb3 O5 88.9(4) 2_546 4_676 ? OH7 Pb3 O5 89.2(3) . 4_676 ? O4 Pb3 O5 85.3(5) 1_565 4_676 ? OH5 Pb3 O1 118.0(3) . . ? OH8 Pb3 O1 102.0(3) 2_546 . ? OH7 Pb3 O1 167.1(3) . . ? O4 Pb3 O1 94.3(4) 1_565 . ? O5 Pb3 O1 78.4(4) 4_676 . ? OH5 Pb3 Zn2 37.0(2) . . ? OH8 Pb3 Zn2 76.5(2) 2_546 . ? OH7 Pb3 Zn2 37.2(2) . . ? O4 Pb3 Zn2 92.7(3) 1_565 . ? O5 Pb3 Zn2 126.4(3) 4_676 . ? O1 Pb3 Zn2 154.7(2) . . ? OH5 Pb3 Zn2 36.5(2) . 2_546 ? OH8 Pb3 Zn2 37.5(2) 2_546 2_546 ? OH7 Pb3 Zn2 76.6(2) . 2_546 ? O4 Pb3 Zn2 143.8(3) 1_565 2_546 ? O5 Pb3 Zn2 126.4(3) 4_676 2_546 ? O1 Pb3 Zn2 107.8(3) . 2_546 ? Zn2 Pb3 Zn2 55.849(8) . 2_546 ? OH5 Pb3 OW1 74.5(3) . . ? OH8 Pb3 OW1 128.7(3) 2_546 . ? OH7 Pb3 OW1 130.4(3) . . ? O4 Pb3 OW1 67.5(3) 1_565 . ? O5 Pb3 OW1 128.4(3) 4_676 . ? O1 Pb3 OW1 61.8(3) . . ? Zn2 Pb3 OW1 98.98(17) . . ? Zn2 Pb3 OW1 97.73(17) 2_546 . ? OH5 Pb3 O3 77.5(3) . . ? OH8 Pb3 O3 88.2(3) 2_546 . ? OH7 Pb3 O3 148.8(3) . . ? O4 Pb3 O3 110.3(3) 1_565 . ? O5 Pb3 O3 116.3(4) 4_676 . ? O1 Pb3 O3 40.6(3) . . ? Zn2 Pb3 O3 114.48(19) . . ? Zn2 Pb3 O3 73.8(2) 2_546 . ? OW1 Pb3 O3 46.6(3) . . ? OH5 Pb3 OW2 113.4(3) . . ? OH8 Pb3 OW2 50.3(3) 2_546 . ? OH7 Pb3 OW2 112.9(3) . . ? O4 Pb3 OW2 137.6(3) 1_565 . ? O5 Pb3 OW2 60.1(4) 4_676 . ? O1 Pb3 OW2 57.6(3) . . ? Zn2 Pb3 OW2 126.77(19) . . ? Zn2 Pb3 OW2 78.37(19) 2_546 . ? OW1 Pb3 OW2 113.9(3) . . ? O3 Pb3 OW2 70.3(3) . . ? OH5 Pb3 Pb1 78.0(2) . . ? OH8 Pb3 Pb1 37.7(2) 2_546 . ? OH7 Pb3 Pb1 38.2(2) . . ? O4 Pb3 Pb1 123.5(3) 1_565 . ? O5 Pb3 Pb1 79.1(3) 4_676 . ? O1 Pb3 Pb1 133.7(3) . . ? Zn2 Pb3 Pb1 57.93(3) . . ? Zn2 Pb3 Pb1 57.86(3) 2_546 . ? OW1 Pb3 Pb1 152.46(17) . . ? O3 Pb3 Pb1 125.3(2) . . ? OW2 Pb3 Pb1 76.11(19) . . ? OH5 Pb3 OW2 112.6(3) . 1_565 ? OH8 Pb3 OW2 114.2(3) 2_546 1_565 ? OH7 Pb3 OW2 50.4(3) . 1_565 ? O4 Pb3 OW2 47.7(3) 1_565 1_565 ? O5 Pb3 OW2 62.2(4) 4_676 1_565 ? O1 Pb3 OW2 124.2(3) . 1_565 ? Zn2 Pb3 OW2 77.42(18) . 1_565 ? Zn2 Pb3 OW2 126.97(18) 2_546 1_565 ? OW1 Pb3 OW2 114.3(3) . 1_565 ? O3 Pb3 OW2 157.0(3) . 1_565 ? OW2 Pb3 OW2 119.7(3) . 1_565 ? Pb1 Pb3 OW2 77.58(19) . 1_565 ? OH5 Pb3 S1 99.3(2) . . ? OH8 Pb3 S1 90.7(2) 2_546 . ? OH7 Pb3 S1 164.0(2) . . ? O4 Pb3 S1 107.5(3) 1_565 . ? O5 Pb3 S1 94.4(3) 4_676 . ? O1 Pb3 S1 19.8(3) . . ? Zn2 Pb3 S1 136.24(6) . . ? Zn2 Pb3 S1 88.85(6) 2_546 . ? OW1 Pb3 S1 57.33(17) . . ? O3 Pb3 S1 22.2(2) . . ? OW2 Pb3 S1 56.7(2) . . ? Pb1 Pb3 S1 127.43(6) . . ? OW2 Pb3 S1 143.85(19) 1_565 . ? OH5 Pb3 O8 119.1(3) . 4_676 ? OH8 Pb3 O8 61.1(3) 2_546 4_676 ? OH7 Pb3 O8 58.2(3) . 4_676 ? O4 Pb3 O8 104.9(3) 1_565 4_676 ? O5 Pb3 O8 38.1(3) 4_676 4_676 ? O1 Pb3 O8 109.0(3) . 4_676 ? Zn2 Pb3 O8 92.57(19) . 4_676 ? Zn2 Pb3 O8 94.77(16) 2_546 4_676 ? OW1 Pb3 O8 166.3(2) . 4_676 ? O3 Pb3 O8 133.6(4) . 4_676 ? OW2 Pb3 O8 63.4(3) . 4_676 ? Pb1 Pb3 O8 41.19(13) . 4_676 ? OW2 Pb3 O8 61.1(3) 1_565 4_676 ? S1 Pb3 O8 117.7(3) . 4_676 ? OH1 Pb4 OH3 73.5(3) . . ? OH1 Pb4 OH4 74.2(3) . 2_656 ? OH3 Pb4 OH4 75.4(3) . 2_656 ? OH1 Pb4 O6 111.1(5) . 4_666 ? OH3 Pb4 O6 94.6(4) . 4_666 ? OH4 Pb4 O6 167.1(4) 2_656 4_666 ? OH1 Pb4 O7 123.0(3) . 4_676 ? OH3 Pb4 O7 156.2(3) . 4_676 ? OH4 Pb4 O7 92.1(3) 2_656 4_676 ? O6 Pb4 O7 94.4(4) 4_666 4_676 ? OH1 Pb4 O3 152.5(3) . 4_666 ? OH3 Pb4 O3 79.6(3) . 4_666 ? OH4 Pb4 O3 93.3(3) 2_656 4_666 ? O6 Pb4 O3 76.7(5) 4_666 4_666 ? O7 Pb4 O3 81.0(3) 4_676 4_666 ? OH1 Pb4 O5 81.1(3) . 4_676 ? OH3 Pb4 O5 152.9(3) . 4_676 ? OH4 Pb4 O5 89.0(4) 2_656 4_676 ? O6 Pb4 O5 103.4(5) 4_666 4_676 ? O7 Pb4 O5 42.9(3) 4_676 4_676 ? O3 Pb4 O5 124.0(3) 4_666 4_676 ? OH1 Pb4 OW2 75.7(3) . . ? OH3 Pb4 OW2 120.3(3) . . ? OH4 Pb4 OW2 139.7(3) 2_656 . ? O6 Pb4 OW2 52.6(5) 4_666 . ? O7 Pb4 OW2 82.3(3) 4_676 . ? O3 Pb4 OW2 124.7(3) 4_666 . ? O5 Pb4 OW2 60.2(4) 4_676 . ? OH1 Pb4 Zn1 36.6(2) . . ? OH3 Pb4 Zn1 38.0(2) . . ? OH4 Pb4 Zn1 77.7(2) 2_656 . ? O6 Pb4 Zn1 99.5(4) 4_666 . ? O7 Pb4 Zn1 158.9(2) 4_676 . ? O3 Pb4 Zn1 117.5(2) 4_666 . ? O5 Pb4 Zn1 117.65(17) 4_676 . ? OW2 Pb4 Zn1 93.6(2) . . ? OH1 Pb4 Zn1 37.3(2) . 2_656 ? OH3 Pb4 Zn1 78.0(2) . 2_656 ? OH4 Pb4 Zn1 38.3(2) 2_656 2_656 ? O6 Pb4 Zn1 148.4(4) 4_666 2_656 ? O7 Pb4 Zn1 104.8(2) 4_676 2_656 ? O3 Pb4 Zn1 130.5(3) 4_666 2_656 ? O5 Pb4 Zn1 76.1(2) 4_676 2_656 ? OW2 Pb4 Zn1 104.7(2) . 2_656 ? Zn1 Pb4 Zn1 56.168(10) . 2_656 ? OH1 Pb4 Pb2 78.5(2) . 2_646 ? OH3 Pb4 Pb2 39.0(2) . 2_646 ? OH4 Pb4 Pb2 38.2(2) 2_656 2_646 ? O6 Pb4 Pb2 129.8(3) 4_666 2_646 ? O7 Pb4 Pb2 122.3(2) 4_676 2_646 ? O3 Pb4 Pb2 76.8(3) 4_666 2_646 ? O5 Pb4 Pb2 126.8(3) 4_676 2_646 ? OW2 Pb4 Pb2 151.7(2) . 2_646 ? Zn1 Pb4 Pb2 58.34(3) . 2_646 ? Zn1 Pb4 Pb2 58.31(3) 2_656 2_646 ? OH1 Pb4 S2 103.4(2) . 4_676 ? OH3 Pb4 S2 167.6(2) . 4_676 ? OH4 Pb4 S2 92.3(2) 2_656 4_676 ? O6 Pb4 S2 97.7(3) 4_666 4_676 ? O7 Pb4 S2 20.5(2) 4_676 4_676 ? O3 Pb4 S2 101.5(3) 4_666 4_676 ? O5 Pb4 S2 22.50(16) 4_676 4_676 ? OW2 Pb4 S2 69.3(2) . 4_676 ? Zn1 Pb4 S2 139.98(6) . 4_676 ? Zn1 Pb4 S2 92.34(6) 2_656 4_676 ? Pb2 Pb4 S2 129.00(6) 2_646 4_676 ? OH1 Pb4 OW1 114.9(3) . 4_676 ? OH3 Pb4 OW1 113.6(3) . 4_676 ? OH4 Pb4 OW1 50.0(3) 2_656 4_676 ? O6 Pb4 OW1 131.0(4) 4_666 4_676 ? O7 Pb4 OW1 45.9(3) 4_676 4_676 ? O3 Pb4 OW1 70.6(3) 4_666 4_676 ? O5 Pb4 OW1 68.9(3) 4_676 4_676 ? OW2 Pb4 OW1 125.6(3) . 4_676 ? Zn1 Pb4 OW1 127.67(17) . 4_676 ? Zn1 Pb4 OW1 79.06(17) 2_656 4_676 ? Pb2 Pb4 OW1 76.42(16) 2_646 4_676 ? S2 Pb4 OW1 56.25(17) 4_676 4_676 ? OH1 Pb4 O2 120.1(3) . 4_666 ? OH3 Pb4 O2 63.1(3) . 4_666 ? OH4 Pb4 O2 56.8(3) 2_656 4_666 ? O6 Pb4 O2 111.6(5) 4_666 4_666 ? O7 Pb4 O2 93.1(3) 4_676 4_666 ? O3 Pb4 O2 38.0(3) 4_666 4_666 ? O5 Pb4 O2 125.7(3) 4_676 4_666 ? OW2 Pb4 O2 162.7(3) . 4_666 ? Zn1 Pb4 O2 96.4(2) . 4_666 ? Zn1 Pb4 O2 92.6(2) 2_656 4_666 ? Pb2 Pb4 O2 41.8(2) 2_646 4_666 ? S2 Pb4 O2 110.3(2) 4_676 4_666 ? OW1 Pb4 O2 56.8(3) 4_676 4_666 ? OH1 Pb4 OW1 114.4(3) . 4_666 ? OH3 Pb4 OW1 47.6(3) . 4_666 ? OH4 Pb4 OW1 109.0(3) 2_656 4_666 ? O6 Pb4 OW1 58.1(4) 4_666 4_666 ? O7 Pb4 OW1 122.3(3) 4_676 4_666 ? O3 Pb4 OW1 45.9(3) 4_666 4_666 ? O5 Pb4 OW1 158.5(3) 4_676 4_666 ? OW2 Pb4 OW1 107.6(2) . 4_666 ? Zn1 Pb4 OW1 78.70(17) . 4_666 ? Zn1 Pb4 OW1 125.27(16) 2_656 4_666 ? Pb2 Pb4 OW1 72.83(16) 2_646 4_666 ? S2 Pb4 OW1 140.23(17) 4_676 4_666 ? OW1 Pb4 OW1 113.6(3) 4_676 4_666 ? O2 Pb4 OW1 61.0(3) 4_666 4_666 ? OH1 Zn1 OH1 176.2(3) . 2_646 ? OH1 Zn1 OH2 103.7(4) . 2_646 ? OH1 Zn1 OH2 80.0(3) 2_646 2_646 ? OH1 Zn1 OH2 80.4(3) . . ? OH1 Zn1 OH2 95.9(3) 2_646 . ? OH2 Zn1 OH2 175.7(3) 2_646 . ? OH1 Zn1 OH3 81.1(4) . . ? OH1 Zn1 OH3 97.6(4) 2_646 . ? OH2 Zn1 OH3 97.3(4) 2_646 . ? OH2 Zn1 OH3 81.9(4) . . ? OH1 Zn1 OH4 100.1(4) . . ? OH1 Zn1 OH4 81.3(4) 2_646 . ? OH2 Zn1 OH4 81.1(4) 2_646 . ? OH2 Zn1 OH4 99.6(4) . . ? OH3 Zn1 OH4 178.2(3) . . ? OH1 Zn1 Pb4 40.4(3) . . ? OH1 Zn1 Pb4 139.0(3) 2_646 . ? OH2 Zn1 Pb4 96.2(3) 2_646 . ? OH2 Zn1 Pb4 86.1(3) . . ? OH3 Zn1 Pb4 42.0(2) . . ? OH4 Zn1 Pb4 138.9(2) . . ? OH1 Zn1 Pb4 139.9(3) . 2_646 ? OH1 Zn1 Pb4 40.5(3) 2_646 2_646 ? OH2 Zn1 Pb4 86.1(3) 2_646 2_646 ? OH2 Zn1 Pb4 91.5(3) . 2_646 ? OH3 Zn1 Pb4 136.9(2) . 2_646 ? OH4 Zn1 Pb4 42.3(2) . 2_646 ? Pb4 Zn1 Pb4 177.52(5) . 2_646 ? OH1 Zn1 Pb2 97.3(3) . 1_545 ? OH1 Zn1 Pb2 86.1(2) 2_646 1_545 ? OH2 Zn1 Pb2 40.5(3) 2_646 1_545 ? OH2 Zn1 Pb2 141.0(3) . 1_545 ? OH3 Zn1 Pb2 136.6(2) . 1_545 ? OH4 Zn1 Pb2 42.0(2) . 1_545 ? Pb4 Zn1 Pb2 117.18(4) . 1_545 ? Pb4 Zn1 Pb2 65.22(3) 2_646 1_545 ? OH1 Zn1 Pb2 86.5(3) . 2_646 ? OH1 Zn1 Pb2 90.2(2) 2_646 2_646 ? OH2 Zn1 Pb2 137.5(3) 2_646 2_646 ? OH2 Zn1 Pb2 40.6(3) . 2_646 ? OH3 Zn1 Pb2 42.9(2) . 2_646 ? OH4 Zn1 Pb2 138.4(2) . 2_646 ? Pb4 Zn1 Pb2 65.25(3) . 2_646 ? Pb4 Zn1 Pb2 112.39(4) 2_646 2_646 ? Pb2 Zn1 Pb2 176.06(5) 1_545 2_646 ? OH5 Zn2 OH5 178.74(17) 2_556 . ? OH5 Zn2 OH6 100.7(4) 2_556 2_556 ? OH5 Zn2 OH6 80.1(4) . 2_556 ? OH5 Zn2 OH7 99.6(4) 2_556 . ? OH5 Zn2 OH7 81.4(4) . . ? OH6 Zn2 OH7 81.9(4) 2_556 . ? OH5 Zn2 OH6 80.1(4) 2_556 1_565 ? OH5 Zn2 OH6 99.1(3) . 1_565 ? OH6 Zn2 OH6 178.7(2) 2_556 1_565 ? OH7 Zn2 OH6 99.0(4) . 1_565 ? OH5 Zn2 OH8 81.1(4) 2_556 . ? OH5 Zn2 OH8 97.8(4) . . ? OH6 Zn2 OH8 97.6(4) 2_556 . ? OH7 Zn2 OH8 179.2(3) . . ? OH6 Zn2 OH8 81.5(3) 1_565 . ? OH5 Zn2 Pb3 139.7(3) 2_556 . ? OH5 Zn2 Pb3 41.2(3) . . ? OH6 Zn2 Pb3 86.8(3) 2_556 . ? OH7 Zn2 Pb3 41.8(2) . . ? OH6 Zn2 Pb3 93.2(3) 1_565 . ? OH8 Zn2 Pb3 137.5(2) . . ? OH5 Zn2 Pb3 41.0(3) 2_556 2_556 ? OH5 Zn2 Pb3 138.1(3) . 2_556 ? OH6 Zn2 Pb3 93.5(3) 2_556 2_556 ? OH7 Zn2 Pb3 139.0(2) . 2_556 ? OH6 Zn2 Pb3 86.5(3) 1_565 2_556 ? OH8 Zn2 Pb3 41.7(2) . 2_556 ? Pb3 Zn2 Pb3 179.20(5) . 2_556 ? OH5 Zn2 Pb1 86.5(3) 2_556 2_556 ? OH5 Zn2 Pb1 92.3(3) . 2_556 ? OH6 Zn2 Pb1 137.5(3) 2_556 2_556 ? OH7 Zn2 Pb1 138.6(2) . 2_556 ? OH6 Zn2 Pb1 41.4(3) 1_565 2_556 ? OH8 Zn2 Pb1 41.6(2) . 2_556 ? Pb3 Zn2 Pb1 114.37(4) . 2_556 ? Pb3 Zn2 Pb1 64.94(3) 2_556 2_556 ? OH5 Zn2 Pb1 95.0(3) 2_556 . ? OH5 Zn2 Pb1 86.3(3) . . ? OH6 Zn2 Pb1 41.3(3) 2_556 . ? OH7 Zn2 Pb1 42.0(2) . . ? OH6 Zn2 Pb1 139.8(3) 1_565 . ? OH8 Zn2 Pb1 137.7(2) . . ? Pb3 Zn2 Pb1 65.01(3) . . ? Pb3 Zn2 Pb1 115.66(4) 2_556 . ? Pb1 Zn2 Pb1 178.27(5) 2_556 . ? O1 S1 O2 109.0(9) . . ? O1 S1 O3 108.7(8) . . ? O2 S1 O3 110.5(10) . . ? O1 S1 O4 107.6(8) . . ? O2 S1 O4 108.2(8) . . ? O3 S1 O4 112.8(8) . . ? O1 S1 Pb2 118.5(5) . 1_545 ? O2 S1 Pb2 53.1(6) . 1_545 ? O3 S1 Pb2 132.7(6) . 1_545 ? O4 S1 Pb2 55.3(5) . 1_545 ? O1 S1 Pb3 44.8(5) . . ? O2 S1 Pb3 143.4(6) . . ? O3 S1 Pb3 69.1(6) . . ? O4 S1 Pb3 105.0(5) . . ? Pb2 S1 Pb3 153.07(12) 1_545 . ? O1 S1 Pb2 32.9(6) . . ? O2 S1 Pb2 84.2(6) . . ? O3 S1 Pb2 99.0(5) . . ? O4 S1 Pb2 137.8(6) . . ? Pb2 S1 Pb2 119.39(9) 1_545 . ? Pb3 S1 Pb2 60.58(5) . . ? O1 S1 Pb4 132.7(5) . 4_565 ? O2 S1 Pb4 75.2(7) . 4_565 ? O3 S1 Pb4 36.9(7) . 4_565 ? O4 S1 Pb4 115.7(6) . 4_565 ? Pb2 S1 Pb4 101.72(9) 1_545 4_565 ? Pb3 S1 Pb4 103.80(8) . 4_565 ? Pb2 S1 Pb4 106.40(9) . 4_565 ? O1 S1 Pb2 110.3(6) . 3_666 ? O2 S1 Pb2 23.7(6) . 3_666 ? O3 S1 Pb2 88.4(7) . 3_666 ? O4 S1 Pb2 127.1(5) . 3_666 ? Pb2 S1 Pb2 74.37(7) 1_545 3_666 ? Pb3 S1 Pb2 127.97(10) . 3_666 ? Pb2 S1 Pb2 78.83(7) . 3_666 ? Pb4 S1 Pb2 56.07(5) 4_565 3_666 ? O1 S1 Pb3 123.0(6) . 1_545 ? O2 S1 Pb3 109.3(6) . 1_545 ? O3 S1 Pb3 95.4(5) . 1_545 ? O4 S1 Pb3 19.2(6) . 1_545 ? Pb2 S1 Pb3 60.97(6) 1_545 1_545 ? Pb3 S1 Pb3 107.13(9) . 1_545 ? Pb2 S1 Pb3 155.42(11) . 1_545 ? Pb4 S1 Pb3 97.06(8) 4_565 1_545 ? Pb2 S1 Pb3 121.63(9) 3_666 1_545 ? O5 S2 O6 112.3(13) . . ? O5 S2 O7 106.7(10) . . ? O6 S2 O7 108.9(10) . . ? O5 S2 O8 110.2(10) . . ? O6 S2 O8 110.5(11) . . ? O7 S2 O8 108.1(8) . . ? O5 S2 Pb1 104.4(8) . 2_556 ? O6 S2 Pb1 143.1(10) . 2_556 ? O7 S2 Pb1 54.8(5) . 2_556 ? O8 S2 Pb1 57.4(7) . 2_556 ? O5 S2 Pb4 62.1(8) . 4_575 ? O6 S2 Pb4 130.6(8) . 4_575 ? O7 S2 Pb4 45.0(6) . 4_575 ? O8 S2 Pb4 117.3(8) . 4_575 ? Pb1 S2 Pb4 64.93(6) 2_556 4_575 ? O5 S2 Pb3 36.7(7) . 4_575 ? O6 S2 Pb3 109.6(10) . 4_575 ? O7 S2 Pb3 135.5(6) . 4_575 ? O8 S2 Pb3 78.0(7) . 4_575 ? Pb1 S2 Pb3 101.78(9) 2_556 4_575 ? Pb4 S2 Pb3 92.20(9) 4_575 4_575 ? O5 S2 Pb1 132.2(8) . 2_546 ? O6 S2 Pb1 32.2(8) . 2_546 ? O7 S2 Pb1 114.8(6) . 2_546 ? O8 S2 Pb1 79.0(8) . 2_546 ? Pb1 S2 Pb1 118.36(10) 2_556 2_546 ? Pb4 S2 Pb1 155.64(11) 4_575 2_546 ? Pb3 S2 Pb1 109.65(9) 4_575 2_546 ? O5 S2 Pb1 90.9(7) . 4_575 ? O6 S2 Pb1 110.3(8) . 4_575 ? O7 S2 Pb1 126.2(5) . 4_575 ? O8 S2 Pb1 22.2(6) . 4_575 ? Pb1 S2 Pb1 71.74(7) 2_556 4_575 ? Pb4 S2 Pb1 118.66(10) 4_575 4_575 ? Pb3 S2 Pb1 56.50(5) 4_575 4_575 ? Pb1 S2 Pb1 83.47(7) 2_546 4_575 ? O5 S2 Pb4 90.1(8) . 4_565 ? O6 S2 Pb4 26.1(9) . 4_565 ? O7 S2 Pb4 104.4(5) . 4_565 ? O8 S2 Pb4 134.0(8) . 4_565 ? Pb1 S2 Pb4 157.14(11) 2_556 4_565 ? Pb4 S2 Pb4 108.73(9) 4_575 4_565 ? Pb3 S2 Pb4 100.37(8) 4_575 4_565 ? Pb1 S2 Pb4 57.98(5) 2_546 4_565 ? Pb1 S2 Pb4 126.48(9) 4_575 4_565 ? S1 O1 OH1 112.8(6) . . ? S1 O1 Pb2 131.1(8) . . ? OH1 O1 Pb2 92.3(4) . . ? S1 O1 Pb3 115.4(7) . . ? OH1 O1 Pb3 117.4(5) . . ? Pb2 O1 Pb3 84.5(3) . . ? S1 O2 Pb2 143.9(9) . 3_666 ? S1 O2 Pb2 103.3(7) . 1_545 ? Pb2 O2 Pb2 108.4(5) 3_666 1_545 ? S1 O2 Pb4 83.5(7) . 4_565 ? Pb2 O2 Pb4 66.6(3) 3_666 4_565 ? Pb2 O2 Pb4 118.2(5) 1_545 4_565 ? S1 O2 Pb2 75.1(6) . . ? Pb2 O2 Pb2 93.6(4) 3_666 . ? Pb2 O2 Pb2 135.3(5) 1_545 . ? Pb4 O2 Pb2 106.2(3) 4_565 . ? S1 O3 OW1 108.0(7) . . ? S1 O3 Pb4 125.8(9) . 4_565 ? OW1 O3 Pb4 84.8(5) . 4_565 ? S1 O3 OH6 121.8(8) . . ? OW1 O3 OH6 115.7(5) . . ? Pb4 O3 OH6 95.3(4) 4_565 . ? S1 O3 Pb3 88.8(7) . . ? OW1 O3 Pb3 64.2(4) . . ? Pb4 O3 Pb3 140.3(4) 4_565 . ? OH6 O3 Pb3 78.2(4) . . ? S1 O4 OW2 110.0(7) . . ? S1 O4 Pb3 151.0(8) . 1_545 ? OW2 O4 Pb3 84.1(4) . 1_545 ? S1 O4 Pb2 100.5(6) . 1_545 ? OW2 O4 Pb2 132.8(5) . 1_545 ? Pb3 O4 Pb2 86.2(3) 1_545 1_545 ? S2 O5 Pb3 125.6(9) . 4_575 ? S2 O5 Pb4 95.4(8) . 4_575 ? Pb3 O5 Pb4 125.3(5) 4_575 4_575 ? S2 O6 Pb1 132.0(11) . 2_546 ? S2 O6 Pb4 141.3(12) . 4_565 ? Pb1 O6 Pb4 86.2(2) 2_546 4_565 ? S2 O7 OW1 112.5(6) . . ? S2 O7 Pb4 114.5(7) . 4_575 ? OW1 O7 Pb4 84.7(4) . 4_575 ? S2 O7 OH5 108.4(7) . . ? OW1 O7 OH5 78.1(4) . . ? Pb4 O7 OH5 137.0(3) 4_575 . ? S2 O7 Pb1 101.5(6) . 2_556 ? OW1 O7 Pb1 145.8(4) . 2_556 ? Pb4 O7 Pb1 83.8(3) 4_575 2_556 ? OH5 O7 Pb1 88.8(4) . 2_556 ? S2 O8 Pb1 145.9(9) . 4_575 ? S2 O8 Pb1 98.7(7) . 2_556 ? Pb1 O8 Pb1 101.5(4) 4_575 2_556 ? S2 O8 Pb3 80.3(6) . 4_575 ? Pb1 O8 Pb3 66.5(3) 4_575 4_575 ? Pb1 O8 Pb3 113.5(5) 2_556 4_575 ? S2 O8 Pb1 79.7(7) . 2_546 ? Pb1 O8 Pb1 104.0(5) 4_575 2_546 ? Pb1 O8 Pb1 135.0(5) 2_556 2_546 ? Pb3 O8 Pb1 110.5(4) 4_575 2_546 ? Zn1 OH1 Zn1 99.7(4) . 2_656 ? Zn1 OH1 Pb4 103.0(4) . . ? Zn1 OH1 Pb4 102.3(4) 2_656 . ? Zn1 OH1 O1 124.4(5) . . ? Zn1 OH1 O1 102.7(4) 2_656 . ? Pb4 OH1 O1 120.5(5) . . ? Zn1 OH1 Pb2 61.7(2) . 2_646 ? Zn1 OH1 Pb2 61.6(2) 2_656 2_646 ? Pb4 OH1 Pb2 67.3(2) . 2_646 ? O1 OH1 Pb2 164.3(4) . 2_646 ? Zn1 OH1 Pb2 127.8(4) . . ? Zn1 OH1 Pb2 58.6(2) 2_656 . ? Pb4 OH1 Pb2 126.7(3) . . ? O1 OH1 Pb2 44.1(3) . . ? Pb2 OH1 Pb2 120.3(2) 2_646 . ? Zn1 OH2 Zn1 98.3(4) 2_656 . ? Zn1 OH2 Pb2 103.1(4) 2_656 2_646 ? Zn1 OH2 Pb2 102.9(4) . 2_646 ? Zn1 OH2 O5 127.3(5) 2_656 3_666 ? Zn1 OH2 O5 110.8(5) . 3_666 ? Pb2 OH2 O5 111.3(5) 2_646 3_666 ? Zn1 OH2 Pb4 61.0(2) 2_656 . ? Zn1 OH2 Pb4 60.9(2) . . ? Pb2 OH2 Pb4 68.1(2) 2_646 . ? O5 OH2 Pb4 170.4(5) 3_666 . ? Zn1 OH2 Pb4 128.3(4) 2_656 2_646 ? Zn1 OH2 Pb4 57.0(2) . 2_646 ? Pb2 OH2 Pb4 125.1(3) 2_646 2_646 ? O5 OH2 Pb4 54.0(4) 3_666 2_646 ? Pb4 OH2 Pb4 117.8(2) . 2_646 ? Zn1 OH3 Pb4 100.0(4) . . ? Zn1 OH3 Pb2 100.1(3) . 2_646 ? Pb4 OH3 Pb2 103.8(3) . 2_646 ? Zn1 OH3 OW1 134.8(4) . 4_666 ? Pb4 OH3 OW1 95.6(4) . 4_666 ? Pb2 OH3 OW1 116.9(4) 2_646 4_666 ? Zn1 OH4 Pb4 99.4(4) . 2_646 ? Zn1 OH4 Pb2 100.8(4) . 1_545 ? Pb4 OH4 Pb2 104.4(4) 2_646 1_545 ? Zn1 OH4 OW1 130.3(4) . 3_666 ? Pb4 OH4 OW1 92.5(4) 2_646 3_666 ? Pb2 OH4 OW1 122.7(4) 1_545 3_666 ? Zn2 OH5 Zn2 99.8(4) 2_546 . ? Zn2 OH5 Pb3 102.5(4) 2_546 . ? Zn2 OH5 Pb3 101.8(4) . . ? Zn2 OH5 O7 135.2(5) 2_546 . ? Zn2 OH5 O7 101.5(4) . . ? Pb3 OH5 O7 111.0(4) . . ? Zn2 OH5 Pb1 61.4(2) 2_546 . ? Zn2 OH5 Pb1 61.4(2) . . ? Pb3 OH5 Pb1 67.0(2) . . ? O7 OH5 Pb1 160.5(3) . . ? Zn2 OH5 Pb1 128.1(4) 2_546 2_556 ? Zn2 OH5 Pb1 57.0(2) . 2_556 ? Pb3 OH5 Pb1 126.1(3) . 2_556 ? O7 OH5 Pb1 45.7(3) . 2_556 ? Pb1 OH5 Pb1 118.4(2) . 2_556 ? Zn2 OH6 Zn2 98.8(4) 2_546 1_545 ? Zn2 OH6 Pb1 102.1(4) 2_546 2_546 ? Zn2 OH6 Pb1 101.7(4) 1_545 2_546 ? Zn2 OH6 O3 112.1(4) 2_546 . ? Zn2 OH6 O3 133.5(5) 1_545 . ? Pb1 OH6 O3 104.6(5) 2_546 . ? Zn2 OH6 Pb3 60.7(2) 2_546 2_546 ? Zn2 OH6 Pb3 60.9(2) 1_545 2_546 ? Pb1 OH6 Pb3 67.0(2) 2_546 2_546 ? O3 OH6 Pb3 165.6(4) . 2_546 ? Zn2 OH7 Pb3 101.0(4) . . ? Zn2 OH7 Pb1 101.2(3) . . ? Pb3 OH7 Pb1 104.3(3) . . ? Zn2 OH7 OW2 127.3(4) . 1_565 ? Pb3 OH7 OW2 91.4(4) . 1_565 ? Pb1 OH7 OW2 125.2(4) . 1_565 ? Zn2 OH8 Pb3 100.9(4) . 2_556 ? Zn2 OH8 Pb1 101.3(3) . 2_556 ? Pb3 OH8 Pb1 104.9(3) 2_556 2_556 ? Zn2 OH8 OW2 129.8(4) . 2_556 ? Pb3 OH8 OW2 90.5(4) 2_556 2_556 ? Pb1 OH8 OW2 122.8(4) 2_556 2_556 ? O7 OW1 O3 107.4(5) . . ? O7 OW1 Pb2 143.1(4) . . ? O3 OW1 Pb2 94.4(4) . . ? O7 OW1 Pb3 88.0(4) . . ? O3 OW1 Pb3 69.3(4) . . ? Pb2 OW1 Pb3 72.1(2) . . ? O7 OW1 Pb4 49.4(3) . 4_575 ? O3 OW1 Pb4 154.9(4) . 4_575 ? Pb2 OW1 Pb4 110.2(3) . 4_575 ? Pb3 OW1 Pb4 113.3(3) . 4_575 ? O7 OW1 Pb4 89.4(3) . 4_565 ? O3 OW1 Pb4 49.3(4) . 4_565 ? Pb2 OW1 Pb4 126.8(3) . 4_565 ? Pb3 OW1 Pb4 114.1(3) . 4_565 ? Pb4 OW1 Pb4 113.6(3) 4_575 4_565 ? O4 OW2 O6 113.7(6) . 4_666 ? O4 OW2 Pb4 102.2(5) . . ? O6 OW2 Pb4 55.9(4) 4_666 . ? O4 OW2 Pb1 166.1(5) . 3_667 ? O6 OW2 Pb1 52.4(4) 4_666 3_667 ? Pb4 OW2 Pb1 70.5(3) . 3_667 ? O4 OW2 Pb3 85.5(4) . . ? O6 OW2 Pb3 153.1(5) 4_666 . ? Pb4 OW2 Pb3 103.2(3) . . ? Pb1 OW2 Pb3 107.5(3) 3_667 . ? O4 OW2 Pb3 48.2(3) . 1_545 ? O6 OW2 Pb3 87.1(4) 4_666 1_545 ? Pb4 OW2 Pb3 120.4(3) . 1_545 ? Pb1 OW2 Pb3 124.5(3) 3_667 1_545 ? Pb3 OW2 Pb3 119.7(3) . 1_545 ? _refine_diff_density_max 4.903 _refine_diff_density_min -2.984 _refine_diff_density_rms 0.560 _shelx_res_file ; TITL Redmond2 redmond2.res created by SHELXL-2016/6 at 21:43:23 on 03-Feb-2022 CELL 0.71075 17.16970 6.47173 17.53040 90.00000 115.44000 90.00000 ZERR 8 0.00069 0.00019 0.00123 0.00000 0.00810 0.00000 LATT 1 SYMM .50-X, .50+Y, .50-Z SFAC H O PB S ZN UNIT 48 72 16 8 8 SHEL 99999 0.84 L.S. 10 omit 0 2 0 omit 0 4 1 omit 5 0 7 CONN 15 3.0 PB1 CONN 15 3.0 PB2 CONN 15 3.0 PB3 CONN 15 3.0 PB4 EQIV $1 1-x, 1-y, 1-z EQIV $2 0.5+x, 0.5-y, 0.5+z EQIV $3 x, 1+y, z EQIV $4 0.5-x, 0.5+y, 1.5-z BIND OH1 O1 BIND OH2 O5_$1 BIND OH3 OW1_$2 BIND OH4 OW1_$1 BIND OH5 O7 BIND OH6 O3 BIND OH7 OW2_$3 BIND OH8 OW2_$4 BIND OW1 O3 BIND OW1 O7 BIND OW2 O4 BIND OW2 O6_$2 DFIX 1.47 0.01 S2 O5 DFIX 1.47 0.01 S2 O6 DFIX 1.47 0.01 S2 O7 DFIX 1.47 0.01 S2 O8 FMAP 2 PLAN 20 ACTA SIZE 0.120 0.100 0.060 WGHT 0.051400 24.349998 EXTI 0.000120 FVAR 0.07893 PB1 3 0.385580 0.700256 0.935919 11.00000 0.02174 0.02668 = 0.01904 0.00065 0.00751 0.00112 PB2 3 0.560510 0.778728 0.611116 11.00000 0.01556 0.02405 = 0.02189 -0.00057 0.00525 0.00002 PB3 3 0.424320 0.706952 0.742366 11.00000 0.02500 0.02825 = 0.03396 -0.00048 0.01982 -0.00039 PB4 3 0.734765 0.300266 0.916152 11.00000 0.03171 0.03411 = 0.02555 -0.00313 0.01823 -0.00248 ZN1 5 0.745988 0.044480 0.749279 11.00000 0.01875 0.01645 = 0.01826 -0.00165 0.00588 -0.00041 ZN2 5 0.251019 0.957479 0.751471 11.00000 0.01963 0.01769 = 0.02208 0.00295 0.00792 0.00322 S1 4 0.456735 0.238339 0.623154 11.00000 0.02121 0.02256 = 0.02434 0.00115 0.00806 0.00282 S2 4 0.125049 0.736580 0.459260 11.00000 0.02068 0.02907 = 0.02595 -0.00587 0.00719 -0.00395 O1 2 0.509290 0.411870 0.669079 11.00000 0.04394 0.04312 = 0.05820 -0.00776 -0.00617 0.00974 O2 2 0.481198 0.178786 0.556529 11.00000 0.08266 0.08213 = 0.05368 0.01141 0.04497 0.02235 O3 2 0.366521 0.299803 0.587538 11.00000 0.02669 0.06093 = 0.09356 0.02836 0.02346 0.01476 O4 2 0.476024 0.064715 0.682557 11.00000 0.08174 0.03924 = 0.02917 0.01541 0.01440 0.01389 O5 2 0.098090 0.798386 0.371780 11.00000 0.07660 0.14946 = 0.04985 0.00373 0.03035 0.00163 O6 2 0.151283 0.520667 0.473517 11.00000 0.12712 0.02286 = 0.23848 0.03529 0.08981 0.02113 O7 2 0.198698 0.866095 0.510182 11.00000 0.03302 0.03522 = 0.08549 -0.02489 0.02223 -0.01586 O8 2 0.056078 0.777246 0.485274 11.00000 0.03105 0.14338 = 0.06296 -0.02322 0.02349 -0.01296 OH1 2 0.682974 0.299343 0.772309 11.00000 0.01609 0.01753 = 0.01925 -0.00084 0.00573 0.00143 OH2 2 0.831473 0.286880 0.749909 11.00000 0.01748 0.03230 = 0.02087 -0.00327 0.00570 0.00118 OH3 2 0.820290 0.068276 0.883655 11.00000 0.02179 0.02027 = 0.01901 -0.00135 0.00603 -0.00524 OH4 2 0.670890 0.010073 0.614671 11.00000 0.01768 0.02479 = 0.02654 -0.00143 0.00499 -0.00294 OH5 2 0.274713 0.707806 0.685762 11.00000 0.03054 0.02255 = 0.01464 0.00122 0.01285 0.00169 OH6 2 0.255312 0.206350 0.673267 11.00000 0.01956 0.02350 = 0.02246 -0.00515 0.00659 -0.00449 OH7 2 0.385644 0.922551 0.827893 11.00000 0.01416 0.02020 = 0.02314 0.00217 0.00475 0.00305 OH8 2 0.115417 0.987980 0.674015 11.00000 0.02434 0.01302 = 0.02240 -0.00172 0.01032 -0.00299 OW1 2 0.354299 0.702114 0.525058 11.00000 0.02270 0.03882 = 0.03351 0.00015 0.00762 -0.00075 OW2 2 0.522149 0.214233 0.846881 11.00000 0.04778 0.04524 = 0.04026 0.00385 0.01737 0.00867 HKLF 4 REM Redmond2 REM R1 = 0.0425 for 2681 Fo > 4sig(Fo) and 0.0495 for all 3091 data REM 236 parameters refined using 4 restraints END WGHT 0.0514 24.3608 REM Highest difference peak 4.903, deepest hole -2.984, 1-sigma level 0.560 Q1 1 0.3340 0.7016 0.8831 11.00000 0.05 4.90 Q2 1 0.3755 0.7111 0.6895 11.00000 0.05 4.01 Q3 1 0.7857 0.2965 0.9709 11.00000 0.05 4.01 Q4 1 0.4797 0.7060 0.7989 11.00000 0.05 3.91 Q5 1 0.4354 0.6954 0.9926 11.00000 0.05 3.88 Q6 1 0.6114 0.7691 0.6683 11.00000 0.05 3.77 Q7 1 0.6788 0.2967 0.8586 11.00000 0.05 3.53 Q8 1 0.5127 0.7740 0.5589 11.00000 0.05 3.50 Q9 1 0.7160 0.1886 0.8659 11.00000 0.05 1.66 Q10 1 0.1003 0.6446 0.3699 11.00000 0.05 1.64 Q11 1 0.5413 0.8915 0.5531 11.00000 0.05 1.54 Q12 1 0.1787 0.9592 0.6947 11.00000 0.05 1.39 Q13 1 0.4404 0.6849 0.5157 11.00000 0.05 1.39 Q14 1 0.2578 0.6994 0.6365 11.00000 0.05 1.35 Q15 1 0.3412 0.8606 0.9259 11.00000 0.05 1.30 Q16 1 0.0803 1.0003 0.6117 11.00000 0.05 1.28 Q17 1 0.4034 0.2972 0.5741 11.00000 0.05 1.24 Q18 1 0.3976 0.3543 0.6411 11.00000 0.05 1.23 Q19 1 0.1545 0.9864 0.6438 11.00000 0.05 1.23 Q20 1 0.7774 0.0604 0.8022 11.00000 0.05 1.21 ; _shelx_res_checksum 78408 _shelx_hkl_file ; 0 1 0 13.16 0.15 1 0 2 2.15 0.77 -2 0 -1 7.60 0.54 2 0 1 5.09 0.77 0 1 1 175.42 3.18 0 -1 1 204.48 3.47 0 1 -1 216.53 4.00 0 1 -1 205.47 3.98 -1 -1 0 42.37 0.89 -1 -1 0 48.01 2.30 1 1 0 46.10 1.59 1 1 0 45.64 0.86 -1 -1 1 0.68 0.45 -1 1 1 1.11 0.16 1 1 -1 1.66 0.23 1 1 -1 1.01 0.43 -1 -1 1 0.95 0.22 1 0 -3 12.06 0.98 -1 0 3 12.07 0.94 3 0 -1 -0.37 0.67 3 0 -1 1.03 0.50 -3 0 1 1.85 0.47 -2 0 3 0.69 0.43 2 0 -3 1.97 0.47 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774.07 20.90 7 3 -7 26.30 3.47 7 -3 -7 22.93 2.03 -7 -3 7 27.84 3.67 7 3 -7 28.69 2.63 -7 3 7 29.72 1.70 -7 -3 7 20.40 3.37 6 1 6 21.56 4.74 6 -1 6 28.59 4.78 6 -1 6 23.31 1.43 6 1 6 21.11 3.03 -9 -1 10 40.68 4.76 9 -1 -10 50.35 4.02 -9 1 10 49.73 3.48 9 1 -10 47.76 4.19 -9 -1 10 45.32 5.54 -9 1 10 37.81 4.68 10 2 -6 91.48 5.41 10 -2 -6 102.80 4.61 -10 -2 6 116.45 6.02 10 2 -6 100.58 7.05 -10 -2 6 104.36 7.14 -10 2 6 113.57 9.45 -10 2 6 116.46 5.11 0 4 -4 4.58 1.82 0 4 -4 5.88 2.11 0 -4 4 6.47 1.17 0 4 4 4.76 1.22 5 -1 7 182.35 11.78 5 1 7 182.21 11.88 5 1 7 157.21 7.88 5 -1 7 174.01 4.70 -2 -1 11 33.32 4.74 2 -1 -11 75.75 10.75 -2 -1 11 44.99 2.89 -2 1 11 49.15 5.07 2 1 -11 60.64 10.70 1 3 -8 72.41 2.28 -1 -3 8 57.42 2.20 -1 -3 8 55.29 5.30 1 3 -8 62.43 5.55 -1 3 8 46.83 3.87 -7 3 -1 395.62 10.56 7 3 1 327.28 15.76 7 3 1 305.17 11.97 7 -3 1 311.89 12.52 -7 -3 -1 352.56 17.54 11 -1 -3 103.41 5.78 11 1 -3 114.58 7.56 11 1 -3 95.73 6.05 -11 -1 3 114.87 7.38 -11 1 3 124.55 6.74 -10 1 9 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1.30 1.69 10 0 1 1.90 2.25 -10 0 -1 0.32 1.49 3 0 9 108.74 5.00 3 0 9 116.18 10.10 -2 4 -3 101.12 4.12 2 4 3 103.03 4.24 2 4 3 93.96 7.87 2 4 3 107.66 3.39 2 -4 3 101.16 2.71 4 2 7 35.65 6.76 4 2 7 45.55 5.71 4 -2 7 49.58 8.46 -4 -4 4 26.81 1.69 4 4 -4 28.56 2.66 4 4 -4 25.56 3.28 -4 -4 4 26.13 3.51 -3 4 -2 9.27 1.68 3 4 2 7.58 1.13 3 4 2 16.51 3.19 3 -4 2 9.83 0.80 -8 3 6 282.66 9.67 -8 -3 6 286.35 10.05 8 3 -6 264.99 12.53 8 3 -6 275.55 9.85 8 -3 -6 271.61 7.94 -8 -3 6 255.34 12.43 -8 -3 1 29.09 4.09 8 -3 -1 18.29 1.82 8 3 -1 22.07 6.21 -8 3 1 24.21 2.33 8 3 -1 21.64 3.58 10 2 -2 360.01 18.68 10 2 -2 429.05 20.08 -10 2 2 494.22 16.64 -10 -2 2 443.90 25.06 10 -2 -2 367.62 13.66 4 1 8 42.67 6.06 4 -1 8 37.21 6.20 4 -1 8 43.88 1.71 4 1 8 36.75 3.69 3 3 6 6.44 2.05 3 -3 6 -1.28 2.91 3 3 6 -0.67 2.42 7 -2 4 78.98 6.16 -7 2 -4 71.11 2.72 7 2 4 61.67 5.86 10 -2 -7 46.29 3.27 -10 -2 7 55.22 4.02 -10 2 7 55.22 4.75 -10 -2 7 46.09 4.93 -10 2 7 54.89 3.39 10 2 -7 47.42 3.98 10 2 -7 45.44 4.84 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7.78 2.21 7 1 -12 13.48 3.56 -7 -1 12 8.68 2.34 -7 -1 12 8.35 2.36 11 -2 -4 1.10 1.98 -11 2 4 3.71 1.69 -11 -2 4 1.30 2.30 -11 -2 4 0.44 1.95 11 2 -4 -1.00 2.28 -1 -4 6 812.28 24.37 1 4 -6 827.36 26.63 -1 4 6 734.50 22.12 1 4 -6 808.23 29.86 12 0 -3 2.67 1.39 -12 0 3 -1.34 1.48 12 0 -3 -1.03 1.28 4 -3 6 70.09 10.73 4 3 6 96.42 8.10 4 3 6 92.95 7.25 2 -1 10 1574.07 77.79 2 -1 10 1597.11 56.31 2 1 10 1655.32 94.40 3 1 -12 17.71 5.10 -3 -1 12 12.70 3.12 -3 1 12 14.37 3.24 3 -1 -12 19.21 4.79 -3 -1 12 12.34 2.12 1 3 -9 42.60 5.35 -1 -3 9 30.70 3.26 -1 3 9 29.55 3.55 -1 -3 9 34.29 1.65 9 2 2 144.94 9.21 -9 2 -2 169.90 5.48 -9 -2 -2 157.73 9.85 9 -2 2 133.42 7.49 9 2 2 133.07 8.15 11 -2 -6 3.93 1.58 -11 -2 6 4.05 2.70 -11 2 6 4.95 1.82 -11 2 6 1.93 3.44 11 2 -6 2.14 2.78 11 2 -6 6.38 1.92 10 2 0 25.21 4.44 10 -2 0 22.92 2.91 -10 -2 0 26.05 4.30 -10 2 0 29.65 2.62 10 2 0 19.49 3.30 -6 -4 4 3.58 2.39 6 4 -4 5.27 2.38 -6 -4 4 5.13 1.34 6 4 -4 4.00 1.92 6 -4 -4 3.47 0.60 8 3 -8 31.08 3.66 -8 -3 8 22.43 3.67 8 3 -8 28.01 4.41 -8 -3 8 26.89 4.06 -8 3 8 21.40 3.05 8 -3 -8 23.59 2.35 6 -3 4 243.47 11.32 -6 3 -4 249.82 4.51 6 3 4 217.87 12.90 -12 -1 5 1.57 1.73 -12 1 5 -0.52 1.70 -12 -1 5 -1.14 1.91 12 1 -5 -0.38 1.47 12 1 -5 1.94 1.74 12 -1 -5 0.33 1.30 -7 -2 11 39.04 3.78 -7 -2 11 40.18 3.93 7 -2 -11 53.16 4.63 7 2 -11 45.03 4.94 -7 2 11 36.91 3.33 -8 -3 -1 132.71 9.44 8 3 1 116.65 6.32 8 -3 1 112.86 5.39 -8 3 -1 143.63 4.59 8 3 1 125.85 13.05 -10 0 11 0.32 1.44 10 0 -11 -0.27 1.66 -10 0 11 -1.69 1.75 -12 -1 6 275.34 14.03 -12 -1 6 272.01 11.85 12 1 -6 244.35 13.13 -12 1 6 289.17 13.12 12 1 -6 222.73 10.58 -12 1 6 281.44 11.40 12 -1 -6 226.83 9.99 -6 -4 1 74.08 6.94 6 4 -1 73.85 6.46 6 -4 -1 59.33 2.79 6 -2 6 905.53 40.92 6 2 6 770.66 34.86 6 2 6 879.31 40.16 4 0 9 0.51 1.53 4 0 9 -0.23 2.54 6 1 7 44.64 9.58 6 -1 7 38.42 1.97 6 1 7 37.30 3.83 6 -1 7 38.54 6.02 -9 -2 10 146.99 7.18 9 2 -10 158.33 8.81 -9 -2 10 145.06 8.54 -9 2 10 169.99 6.59 9 -2 -10 166.11 10.42 9 2 -10 155.98 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1.43 4 3 8 2.44 2.86 4 -3 8 2.80 2.63 3 5 1 24.09 1.14 3 5 1 18.40 4.55 -3 5 -1 19.94 3.13 -2 -5 4 88.23 2.54 2 5 -4 73.61 5.70 2 5 -4 79.13 4.53 7 -4 2 13.05 2.72 7 -4 2 15.57 2.53 7 4 2 5.01 2.10 7 4 2 10.90 4.17 -1 -5 4 260.67 6.04 1 5 -4 267.50 11.10 1 5 -4 209.96 8.48 4 5 -2 14.76 3.73 4 5 -2 14.60 1.83 -5 -4 9 300.02 12.74 5 4 -9 340.68 14.57 -5 -4 9 279.93 10.75 5 -4 -9 276.41 11.74 -5 4 9 308.98 9.25 5 4 -9 361.26 13.18 13 -1 -2 0.02 1.78 13 -1 -2 1.81 1.84 13 1 -2 1.42 2.26 -13 1 2 2.45 1.97 -13 -1 2 -0.46 2.28 13 1 -2 -0.24 2.06 10 2 3 139.85 9.64 10 2 3 141.79 10.52 -10 -2 -3 171.43 15.78 -10 2 -3 175.46 7.85 4 0 -14 210.14 16.63 1 -3 10 163.38 10.80 -1 3 -10 199.63 13.50 1 3 10 196.45 16.06 4 5 -1 332.44 18.27 4 5 -1 398.06 11.29 -4 -2 13 3.64 1.60 -4 2 13 4.11 2.26 4 -2 -13 2.96 3.80 -11 0 -3 1761.40 72.27 11 0 3 1433.73 69.89 11 0 3 1653.07 69.74 -7 -2 13 6.36 2.56 7 -2 -13 11.90 3.55 -7 -2 13 4.52 2.47 -7 2 13 5.52 3.55 7 0 8 1.39 1.36 7 0 8 0.39 3.11 -8 3 11 27.76 2.60 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747.13 33.00 -13 -2 11 813.06 33.92 13 -2 -11 816.81 38.46 -13 2 11 877.04 33.26 13 2 -11 818.41 39.47 -13 2 11 806.88 38.53 -13 -2 11 789.62 38.59 0 4 10 11.86 3.07 0 4 -10 12.93 4.02 0 -4 10 8.34 3.98 2 0 13 3.51 3.36 2 0 13 1.06 1.76 0 0 14 185.01 17.44 0 0 -14 284.59 21.68 6 -1 10 9.77 4.75 6 -1 10 3.93 1.19 6 1 10 7.89 2.57 -14 -1 11 5.91 5.64 -14 1 11 8.92 3.47 14 -1 -11 4.99 2.73 -14 -1 11 2.94 2.85 -14 1 11 4.35 4.33 14 1 -11 3.86 3.06 -4 5 -4 45.78 2.75 4 5 4 41.69 2.96 4 5 4 35.97 7.12 4 -5 4 37.70 2.28 4 5 4 46.97 4.28 6 4 -11 25.01 4.81 6 -4 -11 18.95 3.95 6 4 -11 17.14 4.33 -6 -4 11 12.08 3.03 -6 -4 11 20.92 3.26 -6 4 11 18.15 2.26 -12 -1 -3 26.82 8.05 12 -1 3 29.84 5.07 12 -1 3 28.16 5.57 12 1 3 26.46 5.55 -12 1 -3 44.43 5.52 12 1 3 28.77 7.80 2 -4 9 366.10 17.64 2 4 9 452.27 22.33 2 4 9 366.06 26.25 -10 -3 12 12.98 3.03 10 -3 -12 14.29 3.47 -10 3 12 10.78 2.34 10 3 -12 10.84 3.73 -10 -3 12 8.79 3.46 10 3 -12 12.25 5.58 7 -3 7 788.61 41.10 7 3 7 636.15 35.44 -13 0 13 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34.35 6.76 13 -3 -2 23.81 3.63 -13 3 2 37.42 4.28 7 -2 9 162.27 15.03 7 2 9 117.71 10.54 9 0 8 6.02 3.64 9 0 8 -0.26 1.67 6 5 3 116.43 12.05 6 -5 3 116.35 4.63 -6 5 -3 128.42 5.22 6 -5 3 99.36 7.03 6 5 3 113.96 7.94 -15 0 2 0.48 2.42 15 0 -2 -2.64 2.28 15 0 -2 0.15 2.22 -10 -4 10 28.91 5.85 10 4 -10 39.01 7.39 -10 -4 10 46.34 4.48 10 4 -10 32.71 5.50 -10 4 10 41.40 3.09 10 -4 -10 44.16 4.20 11 1 -15 0.23 2.76 11 -1 -15 1.10 4.25 -11 -1 15 0.39 2.17 -11 1 15 -0.86 1.77 -11 1 15 1.91 2.47 -11 -1 15 0.56 1.92 7 0 10 -1.18 1.55 -1 3 13 -0.14 2.37 -1 -3 13 2.36 2.09 1 3 -13 5.00 3.18 -1 -3 13 0.40 0.85 -13 -2 -1 90.10 9.08 13 -2 1 61.32 7.05 13 2 1 75.58 9.26 13 2 1 69.53 7.61 -13 2 -1 104.49 5.77 -13 0 14 0.57 2.56 -13 0 14 -0.77 2.27 13 0 -14 -1.54 2.45 3 0 13 3.41 6.70 3 0 13 3.14 1.97 9 2 7 295.43 22.10 9 -2 7 306.37 21.30 9 2 7 243.66 16.52 9 -4 3 78.17 7.16 -9 4 -3 92.34 4.14 9 -4 3 65.80 5.31 9 4 3 58.55 9.19 9 4 3 59.95 5.89 1 0 -15 35.78 9.35 -1 0 15 37.67 7.64 -4 2 15 102.34 9.55 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9.19 12 -5 -4 42.01 3.07 -7 6 -1 21.03 3.44 7 6 1 15.95 2.25 7 6 1 17.00 6.80 -13 2 16 -0.84 2.05 13 2 -16 2.99 4.93 13 -2 -16 -1.08 2.91 -13 2 16 -4.96 2.98 -13 -2 16 1.66 2.72 -13 -2 16 3.92 2.30 10 3 -16 -2.36 3.91 -10 -3 16 1.25 2.41 -10 3 16 3.31 2.08 -10 -3 16 -0.17 2.65 3 0 15 105.16 7.37 3 0 15 100.31 14.60 11 3 6 1.42 3.28 11 3 6 -1.41 3.47 11 -3 6 4.89 4.04 14 -2 3 103.46 11.18 14 2 3 132.62 13.25 -14 -2 -3 164.15 14.14 -14 2 -3 162.76 11.45 14 2 3 110.65 11.89 -15 3 12 91.21 11.15 15 3 -12 79.21 11.36 -15 -3 12 82.99 11.05 15 3 -12 81.77 9.41 15 -3 -12 87.52 7.74 -15 3 12 98.81 7.41 -15 -3 12 89.13 8.85 4 6 5 30.18 2.86 -4 6 -5 32.90 2.79 4 -6 5 30.80 2.66 4 6 5 41.67 8.83 4 6 5 40.03 4.68 5 -5 8 72.27 7.14 5 5 8 74.67 12.88 5 5 8 90.96 10.14 7 -1 12 11.91 1.83 7 1 12 18.98 4.05 7 -1 12 25.42 8.41 6 6 -8 53.72 6.67 6 6 -8 49.91 4.91 -6 -6 8 51.94 5.64 6 0 13 0.00 1.99 5 -6 4 533.82 14.54 5 6 4 603.93 25.37 5 -6 4 519.36 14.53 5 6 4 548.51 37.69 -5 6 -4 618.09 21.33 5 6 4 548.22 18.84 12 5 -7 194.28 11.16 12 5 -7 183.09 16.47 -12 -5 7 154.67 15.98 12 -5 -7 189.54 7.58 11 2 -17 52.98 10.19 -11 -2 17 35.75 7.07 -11 -2 17 36.81 9.53 -1 0 17 8.05 5.72 1 0 -17 17.32 8.11 10 5 2 -0.43 6.39 10 5 2 10.77 3.26 -10 5 -2 17.16 2.13 10 -5 2 10.87 2.35 10 -5 2 14.29 5.50 -16 -3 9 15.60 5.72 16 3 -9 18.39 10.22 16 -3 -9 22.89 4.03 -16 3 9 24.01 4.83 -16 -3 9 20.34 6.91 -16 3 9 24.37 5.55 14 -1 4 174.11 10.59 -14 1 -4 226.35 16.22 14 1 4 195.39 20.50 14 -1 4 177.24 15.92 14 1 4 167.04 16.49 -14 -1 -4 247.88 16.29 -18 0 8 76.67 10.76 17 0 -2 0.71 3.11 -17 0 2 -1.03 5.03 17 0 -2 -4.40 3.10 16 -3 -5 -0.57 2.44 -16 3 5 7.71 3.09 -16 -3 5 2.19 4.56 16 3 -5 0.20 4.44 17 -2 -5 22.76 5.15 -17 2 5 39.93 6.96 17 2 -5 30.75 5.85 -17 -2 5 45.03 8.38 17 2 -5 43.88 7.99 11 5 0 0.74 3.63 11 5 0 2.13 1.84 11 -5 0 1.61 1.17 -11 5 0 -1.03 1.57 11 -5 0 1.16 2.03 5 -2 13 -1.21 9.09 5 2 13 70.22 7.74 -8 -6 6 52.86 4.39 8 6 -6 37.39 11.55 8 6 -6 43.93 3.69 17 2 -10 21.90 7.19 -17 2 10 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205.75 9.07 13 4 1 18.33 4.89 -13 -4 -1 34.61 8.21 13 4 1 0.22 7.85 -13 4 -1 27.56 5.00 13 -4 1 26.30 5.91 9 -4 7 9.84 5.21 9 4 7 6.80 4.11 14 0 -17 -7.60 5.33 -14 0 17 -4.71 3.90 -14 0 17 0.63 6.46 12 0 -18 85.37 13.42 -12 0 18 71.92 13.77 -12 0 18 72.31 8.88 4 -4 -15 200.86 16.15 -4 -4 15 174.36 10.63 4 4 -15 213.92 20.05 -4 4 15 151.01 10.22 2 6 -9 146.15 9.38 2 6 -9 151.57 10.53 -2 6 9 138.92 4.56 -2 -6 9 132.25 8.22 -18 1 6 837.58 43.73 18 1 -6 670.77 41.46 -18 -1 6 796.69 44.70 -18 0 11 2.55 4.58 18 0 -11 3.49 3.52 4 3 13 11.33 5.58 4 3 13 19.62 6.82 4 -3 13 11.83 5.97 9 6 -3 1.69 3.53 9 6 -3 1.19 1.53 3 -5 10 221.86 13.21 3 5 10 295.56 23.80 3 5 10 230.05 33.97 9 6 -5 8.32 5.27 9 6 -5 9.67 2.42 4 2 14 71.91 9.15 4 -2 14 65.02 18.74 4 2 14 82.86 13.26 -18 1 10 2.80 4.39 -18 -1 10 4.92 7.31 -18 -1 10 5.02 4.23 6 4 10 13.48 6.79 6 -4 10 23.76 5.86 6 4 10 14.75 7.21 -2 3 16 17.68 5.88 -2 -3 16 22.17 1.84 2 3 -16 26.52 8.88 -2 -3 16 16.88 5.21 -12 -5 9 125.99 14.09 12 -5 -9 166.95 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9.49 -3 7 6 127.62 16.09 3 7 -6 131.40 11.37 5 -1 15 3.68 4.85 5 1 15 -0.95 4.10 5 1 15 2.16 5.13 2 7 -6 29.36 8.28 -2 7 6 26.65 8.72 -16 2 -2 69.37 6.46 16 2 2 52.65 8.89 -16 -2 -2 59.94 10.42 16 -2 2 45.58 8.07 16 2 2 47.73 9.88 18 0 -1 1.62 3.17 18 0 -1 1.07 3.40 -18 0 1 0.94 3.36 2 0 17 1.54 2.38 2 0 17 3.05 4.94 -11 -6 7 26.00 4.82 11 6 -7 20.45 6.26 11 6 -7 18.50 7.12 -11 -6 7 22.57 7.57 17 -1 1 3.45 4.04 -17 1 -1 5.47 3.46 -17 -1 -1 2.27 4.44 17 1 1 0.50 4.00 17 1 1 14.57 4.49 9 0 12 -1.73 2.06 9 0 12 3.30 5.55 -16 1 17 12.76 5.25 -16 -1 17 9.90 4.49 16 -1 -17 3.91 5.08 -16 -1 17 2.20 5.32 16 1 -17 5.97 5.94 -16 1 17 7.28 4.05 14 3 4 101.09 12.45 14 3 4 118.28 14.76 14 -3 4 150.26 16.08 14 -3 4 109.74 11.53 18 -2 -3 -0.92 2.56 18 2 -3 1.22 3.40 -18 2 3 3.47 2.69 -18 -2 3 -4.08 3.84 12 -4 5 8.73 5.16 12 4 5 2.81 4.04 12 4 5 0.47 8.78 12 -4 5 8.82 3.64 -11 4 16 106.50 7.53 11 4 -16 142.90 19.55 -11 -4 16 87.25 9.99 -11 -4 16 82.90 9.36 11 -4 -16 115.77 12.56 -1 7 -5 4.35 2.63 15 2 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3.65 -4 7 6 7.72 4.80 1 -3 16 76.75 11.71 1 3 16 84.82 18.18 1 3 16 84.48 12.86 -5 -3 18 39.57 4.55 5 -3 -18 45.32 11.64 1 7 -6 14.83 6.22 -1 7 6 15.91 7.27 13 3 -17 35.21 13.28 -13 -3 17 30.28 9.51 -13 3 17 34.86 5.24 -13 -3 17 28.65 10.38 13 -3 -17 33.58 7.86 -2 5 14 13.74 5.60 2 5 -14 20.82 7.01 -2 -5 14 16.21 4.10 17 2 0 1.64 3.30 17 2 0 2.66 3.64 -17 -2 0 -2.01 3.90 -17 2 0 1.01 2.60 17 -2 0 2.88 2.92 1 -6 10 3.11 1.77 1 6 10 7.55 5.72 1 6 10 0.92 2.09 -15 0 -5 209.30 14.33 15 0 5 153.67 11.81 15 0 5 150.09 17.10 -18 2 13 130.53 11.74 -18 2 13 123.53 15.07 18 2 -13 115.10 12.43 18 -2 -13 115.85 10.94 -18 -2 13 131.92 13.17 -18 -2 13 121.65 15.20 19 0 -4 0.50 3.02 19 0 -4 0.35 3.44 -19 0 4 1.79 3.58 6 7 -4 11.03 5.43 -13 5 0 6.23 2.52 13 5 0 -1.36 6.13 13 5 0 3.12 3.19 13 -5 0 9.71 3.75 13 -5 0 8.62 2.27 12 0 9 -0.46 1.97 4 5 11 97.51 11.18 4 5 11 70.71 14.28 4 -5 11 67.28 8.51 -13 4 15 0.36 2.64 13 4 -15 6.27 4.30 -13 -4 15 7.85 4.26 13 4 -15 4.09 4.67 13 -4 -15 12.43 3.97 -13 -4 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7.99 15 6 -10 -0.18 4.40 -15 -6 10 14.98 5.05 -15 6 10 14.92 5.95 -15 -6 10 10.89 10.35 15 6 -10 12.78 6.87 13 6 2 2.47 2.82 13 6 2 0.20 5.99 -22 0 7 -3.69 8.56 1 0 20 1.14 5.29 12 7 -7 98.46 15.85 -5 8 6 105.67 15.43 5 8 -6 106.97 13.08 -9 -2 22 0.75 3.48 -9 2 22 -5.87 3.85 18 4 -1 57.12 12.98 18 -4 -1 42.12 7.21 -18 4 1 40.08 9.64 18 4 -1 49.98 8.60 -18 -4 1 72.82 21.57 2 4 17 27.73 9.61 2 -4 17 23.45 8.45 2 4 17 43.12 11.19 9 -4 12 67.01 13.89 10 7 2 23.70 10.22 10 7 2 23.66 6.13 10 7 2 17.77 3.59 14 5 4 5.94 4.21 14 5 4 -0.67 7.08 14 -5 4 2.94 9.04 14 -5 4 6.58 3.46 3 2 -21 1.62 6.20 -3 -2 21 -1.21 4.00 -3 2 21 -1.42 3.80 -16 1 21 15.26 8.86 -16 -1 21 13.11 8.85 16 -1 -21 27.39 10.85 16 1 -21 27.74 11.54 -16 -1 21 24.94 7.80 -16 1 21 28.34 7.41 6 8 -5 91.73 13.51 -6 8 5 100.23 21.71 4 3 17 0.14 15.01 4 3 17 47.18 11.41 4 -3 17 45.18 11.37 10 -2 -22 54.40 14.77 -10 -2 22 28.77 7.83 -22 -1 11 16.07 8.30 -22 1 11 9.82 7.79 11 7 0 7.16 2.81 11 7 0 10.91 7.47 21 1 -3 1.01 5.06 21 -1 -3 1.34 4.24 -21 -1 3 1.42 5.37 -21 1 3 8.41 4.61 21 1 -3 0.31 4.52 15 6 -3 21.29 8.42 15 6 -3 0.07 4.16 -15 6 3 16.82 4.21 -19 -3 16 10.07 5.86 -19 -3 16 9.10 7.33 -19 3 16 12.45 7.18 -19 3 16 15.21 5.02 19 3 -16 15.42 6.40 19 -3 -16 -0.07 5.60 -5 -1 22 2.49 2.86 5 -1 -22 -4.20 11.42 5 1 -22 0.48 7.44 -5 -1 22 6.41 4.53 -19 1 -2 -3.85 3.46 19 1 2 1.64 4.55 19 1 2 -0.31 5.94 19 -1 2 -0.86 6.61 -19 -1 -2 -1.22 4.44 8 7 -12 -0.83 3.29 8 7 -12 1.29 3.54 -8 -7 12 4.10 2.28 14 6 0 -0.14 2.27 14 6 0 -0.13 4.82 0 4 18 0.44 4.45 0 -4 18 3.47 4.17 0 4 18 3.58 5.91 14 2 9 67.52 13.52 14 -2 9 49.31 12.70 14 2 9 0.98 8.79 -10 5 18 1.47 2.46 10 5 -18 -0.03 5.80 10 -5 -18 7.35 7.44 -10 -5 18 5.23 3.41 -10 -5 18 0.06 3.39 16 -1 7 4.62 4.52 16 1 7 -0.31 5.47 16 1 7 2.58 4.84 16 1 7 -2.35 6.44 16 -1 7 -3.20 9.65 -22 -1 8 116.68 16.57 -22 1 8 99.58 14.92 -8 -2 22 31.60 7.45 -8 -2 22 25.51 6.26 8 2 -22 2.89 14.57 3 0 19 5.81 7.74 14 3 8 40.16 10.22 14 3 8 63.77 22.00 14 3 8 17.97 10.68 14 -3 8 43.09 13.42 14 -3 8 40.02 9.43 -6 8 0 70.89 8.97 1 5 16 53.59 9.19 1 -5 16 37.67 8.17 -19 0 19 5.36 4.44 -19 0 19 6.66 8.65 19 0 -19 -2.44 5.39 -5 5 18 3.08 3.13 -12 7 3 16.36 4.91 -13 5 17 0.11 2.52 13 -5 -17 6.77 4.66 -13 -5 17 4.13 4.19 13 5 -17 -0.42 7.93 -13 -5 17 3.89 3.53 8 2 15 13.49 7.98 8 -2 15 47.63 11.69 8 2 15 46.35 12.97 -21 0 16 2.13 4.88 -21 0 16 -1.76 6.10 15 -4 5 31.92 10.32 -20 3 14 -0.69 3.65 -20 3 14 7.23 5.18 -19 4 4 145.32 13.15 12 4 9 53.48 23.56 12 -4 9 67.14 14.52 -6 3 21 -11.04 8.77 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 53934