data_cuprocherokeeite _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'cuprocherokeeite' _chemical_compound_source 'Redmond mine, North Carolina' _chemical_formula_sum 'Cu H12 O36 Pb8 S4 Zn3' _chemical_formula_weight 2633.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Cu' 'Cu' 0.3201 1.2651 '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' 'H' 'H' 0.0000 0.0000 '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 12.6828(5) _cell_length_b 9.4629(5) _cell_length_c 14.7876(8) _cell_angle_alpha 90 _cell_angle_beta 94.798(4) _cell_angle_gamma 90 _cell_volume 1768.53(15) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5647 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 19.9 _exptl_crystal_description 'prism' _exptl_crystal_colour 'colorless' _exptl_crystal_density_diffrn 4.945 _exptl_crystal_F_000 2278 _exptl_crystal_size_max 0.110 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 40.855 _shelx_estimated_absorpt_T_min 0.094 _shelx_estimated_absorpt_T_max 0.495 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.995 _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 3226 _diffrn_reflns_av_unetI/netI 0.0675 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.033 _diffrn_reflns_theta_max 20.021 _diffrn_reflns_theta_full 20.021 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measured_fraction_theta_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_point_group_measured_fraction_full 0.983 _reflns_number_total 3226 _reflns_number_gt 2411 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; _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_special_details ; Refined as a 2-component twin. ; _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^)+(0.1127P)^2^+37.9627P] 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 0.00025(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3226 _refine_ls_number_parameters 150 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_gt 0.0746 _refine_ls_wR_factor_ref 0.2072 _refine_ls_wR_factor_gt 0.1966 _refine_ls_goodness_of_fit_ref 1.153 _refine_ls_restrained_S_all 1.153 _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 0.35511(18) 0.8125(3) 0.46251(17) 0.0287(9) Uani 1 1 d . . . . . Pb2 Pb 0.62187(19) 0.3774(3) 0.31479(17) 0.0320(9) Uani 1 1 d . . . . . Pb3 Pb 0.88586(19) 0.8354(2) 0.45616(17) 0.0287(9) Uani 1 1 d . . . . . Pb4 Pb 0.0962(2) 0.3200(3) 0.31316(18) 0.0334(9) Uani 1 1 d . . . . . Cu Cu 0.000000 0.500000 0.500000 0.022(3) Uani 1 2 d DS . P . . Zn1 Zn 0.500000 0.500000 0.500000 0.019(2) Uani 1 2 d S . P . . Zn2 Zn 0.7519(5) 0.5216(7) 0.5087(5) 0.0213(18) Uani 1 1 d . . . . . S1 S 0.8793(11) 0.0988(17) 0.6734(11) 0.030(4) Uani 1 1 d D . . . . S2 S 0.6221(12) 0.9268(16) 0.3342(11) 0.031(4) Uani 1 1 d D . . . . O1 O 0.955(4) 0.214(5) 0.679(4) 0.081(18) Uiso 1 1 d D . . . . O2 O 0.922(3) -0.006(4) 0.738(3) 0.051(13) Uiso 1 1 d D . . . . O3 O 0.786(4) 0.169(7) 0.704(5) 0.13(3) Uiso 1 1 d D . . . . O4 O 0.867(3) 0.047(5) 0.580(2) 0.050(13) Uiso 1 1 d D . . . . O5 O 0.698(4) 0.815(5) 0.324(4) 0.073(16) Uiso 1 1 d D . . . . O6 O 0.534(3) 0.872(6) 0.382(4) 0.083(18) Uiso 1 1 d D . . . . O7 O 0.675(4) 1.051(4) 0.377(3) 0.065(15) Uiso 1 1 d D . . . . O8 O 0.571(4) 0.966(6) 0.244(2) 0.069(16) Uiso 1 1 d D . . . . OH1 O -0.105(2) 0.479(4) 0.593(2) 0.022(9) Uiso 1 1 d D . . . . OH2 O 0.120(2) 0.404(4) 0.572(2) 0.029(10) Uiso 1 1 d D . . . . OH3 O 0.996(3) 0.254(4) 0.428(3) 0.036(11) Uiso 1 1 d . . . . . OH4 O 0.635(3) 0.425(4) 0.584(2) 0.019(9) Uiso 1 1 d . . . . . OH5 O 0.620(2) 0.566(3) 0.418(2) 0.012(8) Uiso 1 1 d . . . . . OH6 O 0.477(3) 0.698(4) 0.568(3) 0.031(10) Uiso 1 1 d . . . . . OH7 O 0.749(3) 0.327(4) 0.446(3) 0.031(10) Uiso 1 1 d . . . . . OH8 O 0.780(3) 0.726(4) 0.559(3) 0.028(10) Uiso 1 1 d . . . . . OW1 O 0.852(3) 0.116(5) 0.300(3) 0.039(11) Uiso 1 1 d . . . . . OW2 O 0.865(3) 0.370(5) 0.837(3) 0.056(14) Uiso 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 0.0360(16) 0.0194(14) 0.0307(18) 0.0033(12) 0.0031(12) 0.0024(12) Pb2 0.0416(16) 0.0327(17) 0.0223(17) -0.0054(12) 0.0059(12) -0.0032(12) Pb3 0.0348(16) 0.0188(15) 0.0322(18) 0.0041(12) 0.0018(12) 0.0034(12) Pb4 0.0393(16) 0.0365(16) 0.0242(17) -0.0046(13) 0.0006(12) -0.0022(13) Cu 0.013(5) 0.027(6) 0.026(7) 0.000(5) -0.001(4) -0.001(5) Zn1 0.019(5) 0.019(5) 0.021(6) -0.003(5) 0.006(4) 0.000(4) Zn2 0.017(4) 0.020(4) 0.026(5) -0.002(3) -0.001(3) -0.005(3) S1 0.027(9) 0.022(9) 0.043(12) 0.005(8) 0.018(8) 0.005(7) S2 0.036(9) 0.023(10) 0.035(12) 0.012(8) 0.008(8) 0.005(7) _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 OH4 2.36(3) 3_666 ? Pb1 OH7 2.37(4) 3_666 ? Pb1 OH6 2.37(4) . ? Pb1 O6 2.71(3) . ? Pb1 O7 2.76(4) 3_676 ? Pb1 O3 2.93(8) 3_666 ? Pb1 O4 3.13(4) 3_666 ? Pb1 Zn2 3.481(7) 3_666 ? Pb1 Zn1 3.501(2) . ? Pb1 OW2 3.54(5) 4_575 ? Pb2 OH6 2.33(4) 3_666 ? Pb2 OH5 2.35(3) . ? Pb2 OH7 2.47(4) . ? Pb2 OW1 2.86(4) 2_655 ? Pb2 O1 2.93(6) 4_565 ? Pb2 O2 2.95(4) 4_565 ? Pb2 O5 3.24(5) 2_645 ? Pb2 O7 3.28(5) 1_545 ? Pb2 Zn1 3.456(2) . ? Pb2 Zn2 3.466(7) . ? Pb3 OH2 2.31(4) 3_666 ? Pb3 OH3 2.34(4) 3_766 ? Pb3 OH8 2.36(4) . ? Pb3 O4 2.74(3) 1_565 ? Pb3 O5 2.96(5) . ? Pb3 O1 3.00(6) 3_766 ? Pb3 O4 3.41(4) 3_766 ? Pb3 O7 3.48(5) . ? Pb3 OW1 3.52(4) 1_565 ? Pb3 Cu 3.526(2) 1_655 ? Pb4 OH3 2.30(4) 1_455 ? Pb4 OH1 2.36(3) 3_566 ? Pb4 OH8 2.39(4) 3_666 ? Pb4 O8 2.62(5) 2_545 ? Pb4 O3 3.00(4) 4_565 ? Pb4 O2 3.07(4) 3_656 ? Pb4 O6 3.24(6) 2_545 ? Pb4 Zn2 3.471(7) 3_666 ? Pb4 S2 3.525(16) 2_545 ? Pb4 Cu 3.548(2) . ? Cu OH1 1.99(2) 3_566 ? Cu OH1 1.99(2) . ? Cu OH2 2.00(2) 3_566 ? Cu OH2 2.00(2) . ? Cu OH3 2.55(4) 3_666 ? Cu OH3 2.55(4) 1_455 ? Zn1 OH5 2.12(3) . ? Zn1 OH5 2.12(3) 3_666 ? Zn1 OH4 2.15(3) 3_666 ? Zn1 OH4 2.15(3) . ? Zn1 OH6 2.16(4) 3_666 ? Zn1 OH6 2.16(4) . ? Zn2 OH7 2.06(4) . ? Zn2 OH8 2.09(4) . ? Zn2 OH5 2.09(3) . ? Zn2 OH4 2.13(3) . ? Zn2 OH1 2.15(4) 1_655 ? Zn2 OH2 2.21(4) 3_666 ? S1 O1 1.45(3) . ? S1 O2 1.45(3) . ? S1 O4 1.47(3) . ? S1 O3 1.47(3) . ? S2 O5 1.45(3) . ? S2 O6 1.47(3) . ? S2 O7 1.47(3) . ? S2 O8 1.47(3) . ? 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 OH4 Pb1 OH7 71.4(13) 3_666 3_666 ? OH4 Pb1 OH6 73.0(13) 3_666 . ? OH7 Pb1 OH6 74.5(13) 3_666 . ? OH4 Pb1 O6 90.2(15) 3_666 . ? OH7 Pb1 O6 153.6(16) 3_666 . ? OH6 Pb1 O6 82.1(16) . . ? OH4 Pb1 O7 135.5(13) 3_666 3_676 ? OH7 Pb1 O7 69.3(13) 3_666 3_676 ? OH6 Pb1 O7 77.1(14) . 3_676 ? O6 Pb1 O7 117.7(15) . 3_676 ? OH4 Pb1 O3 81.7(15) 3_666 3_666 ? OH7 Pb1 O3 100.6(16) 3_666 3_666 ? OH6 Pb1 O3 154.5(15) . 3_666 ? O6 Pb1 O3 95.1(17) . 3_666 ? O7 Pb1 O3 125.3(13) 3_676 3_666 ? OH4 Pb1 O4 114.5(11) 3_666 3_666 ? OH7 Pb1 O4 79.3(12) 3_666 3_666 ? OH6 Pb1 O4 148.6(11) . 3_666 ? O6 Pb1 O4 126.5(15) . 3_666 ? O7 Pb1 O4 77.5(12) 3_676 3_666 ? O3 Pb1 O4 48.0(8) 3_666 3_666 ? OH4 Pb1 Zn2 36.9(8) 3_666 3_666 ? OH7 Pb1 Zn2 35.1(10) 3_666 3_666 ? OH6 Pb1 Zn2 75.1(10) . 3_666 ? O6 Pb1 Zn2 126.4(13) . 3_666 ? O7 Pb1 Zn2 103.6(9) 3_676 3_666 ? O3 Pb1 Zn2 86.6(15) 3_666 3_666 ? O4 Pb1 Zn2 93.2(8) 3_666 3_666 ? OH4 Pb1 Zn1 36.9(8) 3_666 . ? OH7 Pb1 Zn1 75.5(9) 3_666 . ? OH6 Pb1 Zn1 37.2(10) . . ? O6 Pb1 Zn1 78.4(13) . . ? O7 Pb1 Zn1 111.6(11) 3_676 . ? O3 Pb1 Zn1 117.3(11) 3_666 . ? O4 Pb1 Zn1 147.3(8) 3_666 . ? Zn2 Pb1 Zn1 54.43(11) 3_666 . ? OH4 Pb1 OW2 130.6(12) 3_666 4_575 ? OH7 Pb1 OW2 144.8(12) 3_666 4_575 ? OH6 Pb1 OW2 133.4(12) . 4_575 ? O6 Pb1 OW2 61.6(14) . 4_575 ? O7 Pb1 OW2 93.9(12) 3_676 4_575 ? O3 Pb1 OW2 63.4(17) 3_666 4_575 ? O4 Pb1 OW2 66.7(11) 3_666 4_575 ? Zn2 Pb1 OW2 150.0(8) 3_666 4_575 ? Zn1 Pb1 OW2 139.4(7) . 4_575 ? OH6 Pb2 OH5 73.4(12) 3_666 . ? OH6 Pb2 OH7 73.4(13) 3_666 . ? OH5 Pb2 OH7 70.9(12) . . ? OH6 Pb2 OW1 141.0(12) 3_666 2_655 ? OH5 Pb2 OW1 78.1(12) . 2_655 ? OH7 Pb2 OW1 121.2(12) . 2_655 ? OH6 Pb2 O1 90.8(15) 3_666 4_565 ? OH5 Pb2 O1 128.8(10) . 4_565 ? OH7 Pb2 O1 150.7(13) . 4_565 ? OW1 Pb2 O1 86.6(13) 2_655 4_565 ? OH6 Pb2 O2 84.8(13) 3_666 4_565 ? OH5 Pb2 O2 83.3(10) . 4_565 ? OH7 Pb2 O2 150.0(11) . 4_565 ? OW1 Pb2 O2 65.6(11) 2_655 4_565 ? O1 Pb2 O2 46.3(8) 4_565 4_565 ? OH6 Pb2 O5 149.7(12) 3_666 2_645 ? OH5 Pb2 O5 126.4(10) . 2_645 ? OH7 Pb2 O5 90.8(13) . 2_645 ? OW1 Pb2 O5 69.3(12) 2_655 2_645 ? O1 Pb2 O5 91.2(13) 4_565 2_645 ? O2 Pb2 O5 117.4(13) 4_565 2_645 ? OH6 Pb2 O7 67.6(13) 3_666 1_545 ? OH5 Pb2 O7 123.2(11) . 1_545 ? OH7 Pb2 O7 59.5(11) . 1_545 ? OW1 Pb2 O7 151.4(12) 2_655 1_545 ? O1 Pb2 O7 91.9(10) 4_565 1_545 ? O2 Pb2 O7 130.3(10) 4_565 1_545 ? O5 Pb2 O7 82.1(12) 2_645 1_545 ? OH6 Pb2 Zn1 37.8(10) 3_666 . ? OH5 Pb2 Zn1 37.0(8) . . ? OH7 Pb2 Zn1 75.3(9) . . ? OW1 Pb2 Zn1 106.7(8) 2_655 . ? O1 Pb2 Zn1 107.2(9) 4_565 . ? O2 Pb2 Zn1 74.8(7) 4_565 . ? O5 Pb2 Zn1 161.1(8) 2_645 . ? O7 Pb2 Zn1 101.1(9) 1_545 . ? OH6 Pb2 Zn2 75.8(10) 3_666 . ? OH5 Pb2 Zn2 36.1(8) . . ? OH7 Pb2 Zn2 35.8(9) . . ? OW1 Pb2 Zn2 96.2(9) 2_655 . ? O1 Pb2 Zn2 162.1(9) 4_565 . ? O2 Pb2 Zn2 119.3(6) 4_565 . ? O5 Pb2 Zn2 106.4(9) 2_645 . ? O7 Pb2 Zn2 93.9(7) 1_545 . ? Zn1 Pb2 Zn2 54.94(11) . . ? OH2 Pb3 OH3 77.4(12) 3_666 3_766 ? OH2 Pb3 OH8 70.8(13) 3_666 . ? OH3 Pb3 OH8 74.5(13) 3_766 . ? OH2 Pb3 O4 146.9(13) 3_666 1_565 ? OH3 Pb3 O4 82.3(13) 3_766 1_565 ? OH8 Pb3 O4 78.7(13) . 1_565 ? OH2 Pb3 O5 78.7(10) 3_666 . ? OH3 Pb3 O5 153.1(14) 3_766 . ? OH8 Pb3 O5 86.0(14) . . ? O4 Pb3 O5 112.3(11) 1_565 . ? OH2 Pb3 O1 74.8(12) 3_666 3_766 ? OH3 Pb3 O1 90.1(15) 3_766 3_766 ? OH8 Pb3 O1 144.6(12) . 3_766 ? O4 Pb3 O1 131.4(11) 1_565 3_766 ? O5 Pb3 O1 95.6(14) . 3_766 ? OH2 Pb3 O4 107.9(11) 3_666 3_766 ? OH3 Pb3 O4 71.9(12) 3_766 3_766 ? OH8 Pb3 O4 145.7(11) . 3_766 ? O4 Pb3 O4 89.9(11) 1_565 3_766 ? O5 Pb3 O4 128.1(12) . 3_766 ? O1 Pb3 O4 42.8(9) 3_766 3_766 ? OH2 Pb3 O7 120.2(8) 3_666 . ? OH3 Pb3 O7 152.5(13) 3_766 . ? OH8 Pb3 O7 90.9(12) . . ? O4 Pb3 O7 71.9(11) 1_565 . ? O5 Pb3 O7 42.6(8) . . ? O1 Pb3 O7 114.0(14) 3_766 . ? O4 Pb3 O7 116.4(10) 3_766 . ? OH2 Pb3 OW1 128.5(11) 3_666 1_565 ? OH3 Pb3 OW1 142.1(12) 3_766 1_565 ? OH8 Pb3 OW1 135.4(11) . 1_565 ? O4 Pb3 OW1 82.7(12) 1_565 1_565 ? O5 Pb3 OW1 64.4(12) . 1_565 ? O1 Pb3 OW1 74.5(12) 3_766 1_565 ? O4 Pb3 OW1 73.5(10) 3_766 1_565 ? O7 Pb3 OW1 44.7(10) . 1_565 ? OH2 Pb3 Cu 32.2(6) 3_666 1_655 ? OH3 Pb3 Cu 46.3(10) 3_766 1_655 ? OH8 Pb3 Cu 74.4(9) . 1_655 ? O4 Pb3 Cu 126.5(9) 1_565 1_655 ? O5 Pb3 Cu 110.9(8) . 1_655 ? O1 Pb3 Cu 72.1(10) 3_766 1_655 ? O4 Pb3 Cu 87.3(8) 3_766 1_655 ? O7 Pb3 Cu 151.6(5) . 1_655 ? OW1 Pb3 Cu 145.6(7) 1_565 1_655 ? OH3 Pb4 OH1 77.3(12) 1_455 3_566 ? OH3 Pb4 OH8 74.6(13) 1_455 3_666 ? OH1 Pb4 OH8 71.6(13) 3_566 3_666 ? OH3 Pb4 O8 84.2(15) 1_455 2_545 ? OH1 Pb4 O8 76.2(12) 3_566 2_545 ? OH8 Pb4 O8 144.5(12) 3_666 2_545 ? OH3 Pb4 O3 157.7(17) 1_455 4_565 ? OH1 Pb4 O3 106.8(15) 3_566 4_565 ? OH8 Pb4 O3 85.8(17) 3_666 4_565 ? O8 Pb4 O3 118.1(18) 2_545 4_565 ? OH3 Pb4 O2 83.6(13) 1_455 3_656 ? OH1 Pb4 O2 158.0(10) 3_566 3_656 ? OH8 Pb4 O2 92.9(11) 3_666 3_656 ? O8 Pb4 O2 113.0(12) 2_545 3_656 ? O3 Pb4 O2 86.9(15) 4_565 3_656 ? OH3 Pb4 O6 115.4(13) 1_455 2_545 ? OH1 Pb4 O6 113.4(13) 3_566 2_545 ? OH8 Pb4 O6 169.2(11) 3_666 2_545 ? O8 Pb4 O6 44.8(10) 2_545 2_545 ? O3 Pb4 O6 83.6(17) 4_565 2_545 ? O2 Pb4 O6 84.7(12) 3_656 2_545 ? OH3 Pb4 Zn2 82.0(10) 1_455 3_666 ? OH1 Pb4 Zn2 37.6(9) 3_566 3_666 ? OH8 Pb4 Zn2 36.2(9) 3_666 3_666 ? O8 Pb4 Zn2 113.8(8) 2_545 3_666 ? O3 Pb4 Zn2 88.5(14) 4_565 3_666 ? O2 Pb4 Zn2 129.1(6) 3_656 3_666 ? O6 Pb4 Zn2 145.0(11) 2_545 3_666 ? OH3 Pb4 S2 94.6(10) 1_455 2_545 ? OH1 Pb4 S2 97.4(9) 3_566 2_545 ? OH8 Pb4 S2 165.8(9) 3_666 2_545 ? O8 Pb4 S2 22.0(8) 2_545 2_545 ? O3 Pb4 S2 106.4(15) 4_565 2_545 ? O2 Pb4 S2 95.0(7) 3_656 2_545 ? O6 Pb4 S2 24.6(5) 2_545 2_545 ? Zn2 Pb4 S2 134.6(3) 3_666 2_545 ? OH3 Pb4 Cu 45.9(10) 1_455 . ? OH1 Pb4 Cu 32.1(6) 3_566 . ? OH8 Pb4 Cu 73.6(9) 3_666 . ? O8 Pb4 Cu 71.2(8) 2_545 . ? O3 Pb4 Cu 138.0(14) 4_565 . ? O2 Pb4 Cu 129.4(8) 3_656 . ? O6 Pb4 Cu 115.9(6) 2_545 . ? Zn2 Pb4 Cu 53.62(11) 3_666 . ? S2 Pb4 Cu 92.3(3) 2_545 . ? OH1 Cu OH1 180.0 3_566 . ? OH1 Cu OH2 96.2(15) 3_566 3_566 ? OH1 Cu OH2 83.8(15) . 3_566 ? OH1 Cu OH2 83.8(15) 3_566 . ? OH1 Cu OH2 96.2(15) . . ? OH2 Cu OH2 180.0 3_566 . ? OH1 Cu OH3 101.5(14) 3_566 3_666 ? OH1 Cu OH3 78.5(14) . 3_666 ? OH2 Cu OH3 78.3(14) 3_566 3_666 ? OH2 Cu OH3 101.7(14) . 3_666 ? OH1 Cu OH3 78.5(14) 3_566 1_455 ? OH1 Cu OH3 101.5(14) . 1_455 ? OH2 Cu OH3 101.7(14) 3_566 1_455 ? OH2 Cu OH3 78.3(14) . 1_455 ? OH3 Cu OH3 180.0 3_666 1_455 ? OH5 Zn1 OH5 180.0 . 3_666 ? OH5 Zn1 OH4 98.6(12) . 3_666 ? OH5 Zn1 OH4 81.4(12) 3_666 3_666 ? OH5 Zn1 OH4 81.4(12) . . ? OH5 Zn1 OH4 98.6(12) 3_666 . ? OH4 Zn1 OH4 180.0(16) 3_666 . ? OH5 Zn1 OH6 81.6(13) . 3_666 ? OH5 Zn1 OH6 98.4(13) 3_666 3_666 ? OH4 Zn1 OH6 98.3(14) 3_666 3_666 ? OH4 Zn1 OH6 81.7(14) . 3_666 ? OH5 Zn1 OH6 98.4(13) . . ? OH5 Zn1 OH6 81.6(13) 3_666 . ? OH4 Zn1 OH6 81.7(14) 3_666 . ? OH4 Zn1 OH6 98.3(14) . . ? OH6 Zn1 OH6 180.0 3_666 . ? OH5 Zn1 Pb2 41.7(9) . . ? OH5 Zn1 Pb2 138.3(9) 3_666 . ? OH4 Zn1 Pb2 92.2(9) 3_666 . ? OH4 Zn1 Pb2 87.8(9) . . ? OH6 Zn1 Pb2 41.5(10) 3_666 . ? OH6 Zn1 Pb2 138.5(10) . . ? OH5 Zn1 Pb2 138.3(9) . 3_666 ? OH5 Zn1 Pb2 41.7(9) 3_666 3_666 ? OH4 Zn1 Pb2 87.8(9) 3_666 3_666 ? OH4 Zn1 Pb2 92.2(9) . 3_666 ? OH6 Zn1 Pb2 138.5(10) 3_666 3_666 ? OH6 Zn1 Pb2 41.5(10) . 3_666 ? Pb2 Zn1 Pb2 180.00(8) . 3_666 ? OH5 Zn1 Pb1 93.2(9) . . ? OH5 Zn1 Pb1 86.8(9) 3_666 . ? OH4 Zn1 Pb1 41.3(9) 3_666 . ? OH4 Zn1 Pb1 138.7(9) . . ? OH6 Zn1 Pb1 138.4(11) 3_666 . ? OH6 Zn1 Pb1 41.6(11) . . ? Pb2 Zn1 Pb1 114.94(6) . . ? Pb2 Zn1 Pb1 65.06(6) 3_666 . ? OH5 Zn1 Pb1 86.8(9) . 3_666 ? OH5 Zn1 Pb1 93.2(9) 3_666 3_666 ? OH4 Zn1 Pb1 138.7(9) 3_666 3_666 ? OH4 Zn1 Pb1 41.3(9) . 3_666 ? OH6 Zn1 Pb1 41.6(11) 3_666 3_666 ? OH6 Zn1 Pb1 138.4(11) . 3_666 ? Pb2 Zn1 Pb1 65.06(6) . 3_666 ? Pb2 Zn1 Pb1 114.94(6) 3_666 3_666 ? Pb1 Zn1 Pb1 180.0 . 3_666 ? OH7 Zn2 OH8 169.3(15) . . ? OH7 Zn2 OH5 84.7(14) . . ? OH8 Zn2 OH5 98.6(14) . . ? OH7 Zn2 OH4 82.3(14) . . ? OH8 Zn2 OH4 108.2(14) . . ? OH5 Zn2 OH4 82.4(13) . . ? OH7 Zn2 OH1 94.1(14) . 1_655 ? OH8 Zn2 OH1 81.8(14) . 1_655 ? OH5 Zn2 OH1 175.2(11) . 1_655 ? OH4 Zn2 OH1 102.1(12) . 1_655 ? OH7 Zn2 OH2 91.5(15) . 3_666 ? OH8 Zn2 OH2 77.9(14) . 3_666 ? OH5 Zn2 OH2 100.1(11) . 3_666 ? OH4 Zn2 OH2 173.2(13) . 3_666 ? OH1 Zn2 OH2 75.3(9) 1_655 3_666 ? OH7 Zn2 Cu 84.5(10) . 1_655 ? OH8 Zn2 Cu 86.2(10) . 1_655 ? OH5 Zn2 Cu 136.8(9) . 1_655 ? OH4 Zn2 Cu 136.9(10) . 1_655 ? OH1 Zn2 Cu 38.4(6) 1_655 1_655 ? OH2 Zn2 Cu 38.7(6) 3_666 1_655 ? OH7 Zn2 Pb2 44.6(11) . . ? OH8 Zn2 Pb2 135.7(11) . . ? OH5 Zn2 Pb2 41.4(9) . . ? OH4 Zn2 Pb2 87.8(10) . . ? OH1 Zn2 Pb2 136.3(9) 1_655 . ? OH2 Zn2 Pb2 89.9(9) 3_666 . ? Cu Zn2 Pb2 110.29(19) 1_655 . ? OH7 Zn2 Pb4 135.6(11) . 3_666 ? OH8 Zn2 Pb4 42.5(10) . 3_666 ? OH5 Zn2 Pb4 139.7(9) . 3_666 ? OH4 Zn2 Pb4 98.8(10) . 3_666 ? OH1 Zn2 Pb4 41.9(9) 1_655 3_666 ? OH2 Zn2 Pb4 83.5(9) 3_666 3_666 ? Cu Zn2 Pb4 64.42(12) 1_655 3_666 ? Pb2 Zn2 Pb4 173.4(2) . 3_666 ? OH7 Zn2 Pb1 41.4(11) . 3_666 ? OH8 Zn2 Pb1 148.4(11) . 3_666 ? OH5 Zn2 Pb1 87.8(9) . 3_666 ? OH4 Zn2 Pb1 41.7(9) . 3_666 ? OH1 Zn2 Pb1 94.4(9) 1_655 3_666 ? OH2 Zn2 Pb1 131.7(10) 3_666 3_666 ? Cu Zn2 Pb1 110.19(19) 1_655 3_666 ? Pb2 Zn2 Pb1 65.18(13) . 3_666 ? Pb4 Zn2 Pb1 119.8(2) 3_666 3_666 ? OH7 Zn2 Pb3 130.0(11) . . ? OH8 Zn2 Pb3 39.9(10) . . ? OH5 Zn2 Pb3 93.7(9) . . ? OH4 Zn2 Pb3 147.2(10) . . ? OH1 Zn2 Pb3 83.5(9) 1_655 . ? OH2 Zn2 Pb3 39.4(10) 3_666 . ? Cu Zn2 Pb3 63.15(11) 1_655 . ? Pb2 Zn2 Pb3 110.66(19) . . ? Pb4 Zn2 Pb3 63.78(12) 3_666 . ? Pb1 Zn2 Pb3 171.1(2) 3_666 . ? O1 S1 O2 106(3) . . ? O1 S1 O4 109(3) . . ? O2 S1 O4 114(3) . . ? O1 S1 O3 101(4) . . ? O2 S1 O3 112(4) . . ? O4 S1 O3 115(4) . . ? O1 S1 Pb1 112(2) . 3_666 ? O2 S1 Pb1 141.5(19) . 3_666 ? O4 S1 Pb1 61.6(18) . 3_666 ? O3 S1 Pb1 54(3) . 3_666 ? O1 S1 Pb2 52(2) . 4_666 ? O2 S1 Pb2 53.5(19) . 4_666 ? O4 S1 Pb2 126.3(18) . 4_666 ? O3 S1 Pb2 118(3) . 4_666 ? Pb1 S1 Pb2 162.7(5) 3_666 4_666 ? O1 S1 Pb3 50(2) . 3_766 ? O2 S1 Pb3 100.8(18) . 3_766 ? O4 S1 Pb3 66.2(18) . 3_766 ? O3 S1 Pb3 142(3) . 3_766 ? Pb1 S1 Pb3 109.7(4) 3_666 3_766 ? Pb2 S1 Pb3 66.7(3) 4_666 3_766 ? O1 S1 Pb4 134(2) . 3_656 ? O2 S1 Pb4 42.5(19) . 3_656 ? O4 S1 Pb4 73.6(19) . 3_656 ? O3 S1 Pb4 120(3) . 3_656 ? Pb1 S1 Pb4 108.8(4) 3_666 3_656 ? Pb2 S1 Pb4 88.5(3) 4_666 3_656 ? Pb3 S1 Pb4 97.5(3) 3_766 3_656 ? O1 S1 Pb3 117(2) . 1_545 ? O2 S1 Pb3 94(2) . 1_545 ? O4 S1 Pb3 19.6(19) . 1_545 ? O3 S1 Pb3 126(3) . 1_545 ? Pb1 S1 Pb3 76.7(3) 3_666 1_545 ? Pb2 S1 Pb3 115.2(4) 4_666 1_545 ? Pb3 S1 Pb3 68.1(3) 3_766 1_545 ? Pb4 S1 Pb3 54.8(2) 3_656 1_545 ? O1 S1 Pb4 114(2) . 4_666 ? O2 S1 Pb4 94.7(18) . 4_666 ? O4 S1 Pb4 118.6(18) . 4_666 ? O3 S1 Pb4 18(3) . 4_666 ? Pb1 S1 Pb4 62.8(2) 3_666 4_666 ? Pb2 S1 Pb4 114.5(4) 4_666 4_666 ? Pb3 S1 Pb4 160.1(4) 3_766 4_666 ? Pb4 S1 Pb4 102.5(3) 3_656 4_666 ? Pb3 S1 Pb4 123.6(4) 1_545 4_666 ? O5 S2 O6 110(3) . . ? O5 S2 O7 110(3) . . ? O6 S2 O7 115(3) . . ? O5 S2 O8 109(3) . . ? O6 S2 O8 103(3) . . ? O7 S2 O8 110(3) . . ? O5 S2 Pb4 103(2) . 2 ? O6 S2 Pb4 67(2) . 2 ? O7 S2 Pb4 143(2) . 2 ? O8 S2 Pb4 42(2) . 2 ? O5 S2 Pb3 46(2) . . ? O6 S2 Pb3 112(2) . . ? O7 S2 Pb3 68(2) . . ? O8 S2 Pb3 143(2) . . ? Pb4 S2 Pb3 148.3(5) 2 . ? O5 S2 Pb1 123(2) . 3_676 ? O6 S2 Pb1 82(2) . 3_676 ? O7 S2 Pb1 33(2) . 3_676 ? O8 S2 Pb1 122(2) . 3_676 ? Pb4 S2 Pb1 131.7(4) 2 3_676 ? Pb3 S2 Pb1 76.7(3) . 3_676 ? O5 S2 Pb2 45(2) . 2_655 ? O6 S2 Pb2 153(3) . 2_655 ? O7 S2 Pb2 88(2) . 2_655 ? O8 S2 Pb2 81(2) . 2_655 ? Pb4 S2 Pb2 104.6(4) 2 2_655 ? Pb3 S2 Pb2 61.3(2) . 2_655 ? Pb1 S2 Pb2 118.5(4) 3_676 2_655 ? O5 S2 Pb1 116(2) . . ? O6 S2 Pb1 6(2) . . ? O7 S2 Pb1 112(2) . . ? O8 S2 Pb1 99(2) . . ? Pb4 S2 Pb1 65.2(2) 2 . ? Pb3 S2 Pb1 116.5(4) . . ? Pb1 S2 Pb1 79.8(3) 3_676 . ? Pb2 S2 Pb1 157.9(4) 2_655 . ? O5 S2 Pb2 136(2) . 1_565 ? O6 S2 Pb2 113(2) . 1_565 ? O7 S2 Pb2 40(2) . 1_565 ? O8 S2 Pb2 72(2) . 1_565 ? Pb4 S2 Pb2 104.4(4) 2 1_565 ? Pb3 S2 Pb2 104.9(4) . 1_565 ? Pb1 S2 Pb2 54.4(2) 3_676 1_565 ? Pb2 S2 Pb2 94.2(3) 2_655 1_565 ? Pb1 S2 Pb2 107.1(3) . 1_565 ? S1 O1 Pb2 105(3) . 4_666 ? S1 O1 Pb3 109(3) . 3_766 ? Pb2 O1 Pb3 85.4(14) 4_666 3_766 ? S1 O1 Cu 129(3) . 1_655 ? Pb2 O1 Cu 122.5(10) 4_666 1_655 ? Pb3 O1 Cu 60.3(9) 3_766 1_655 ? S1 O2 Pb2 103(2) . 4_666 ? S1 O2 Pb4 119(2) . 3_656 ? Pb2 O2 Pb4 122.4(12) 4_666 3_656 ? S1 O3 Pb1 103(4) . 3_666 ? S1 O3 Pb4 153(4) . 4_666 ? Pb1 O3 Pb4 89.4(15) 3_666 4_666 ? S1 O4 Pb3 150(3) . 1_545 ? S1 O4 Pb1 94.1(19) . 3_666 ? Pb3 O4 Pb1 107.8(11) 1_545 3_666 ? S1 O4 Pb3 90.7(18) . 3_766 ? Pb3 O4 Pb3 90.1(11) 1_545 3_766 ? Pb1 O4 Pb3 130.9(15) 3_666 3_766 ? S1 O4 Pb4 84.9(19) . 3_656 ? Pb3 O4 Pb4 66.2(9) 1_545 3_656 ? Pb1 O4 Pb4 123.0(13) 3_666 3_656 ? Pb3 O4 Pb4 106.1(11) 3_766 3_656 ? S2 O5 Pb3 113(3) . . ? S2 O5 Pb2 116(3) . 2_655 ? Pb3 O5 Pb2 80.6(11) . 2_655 ? S2 O5 Pb4 57.1(19) . 2 ? Pb3 O5 Pb4 167.3(15) . 2 ? Pb2 O5 Pb4 110.3(15) 2_655 2 ? S2 O6 Pb1 171(4) . . ? S2 O6 Pb4 89(2) . 2 ? Pb1 O6 Pb4 88.8(14) . 2 ? S2 O6 Pb1 76(2) . 3_676 ? Pb1 O6 Pb1 99.9(15) . 3_676 ? Pb4 O6 Pb1 139.9(17) 2 3_676 ? S2 O7 Pb1 130(3) . 3_676 ? S2 O7 Pb2 124(3) . 1_565 ? Pb1 O7 Pb2 76.0(9) 3_676 1_565 ? S2 O7 Pb3 89(2) . . ? Pb1 O7 Pb3 98.1(14) 3_676 . ? Pb2 O7 Pb3 141.4(12) 1_565 . ? S2 O8 Pb4 116(3) . 2 ? S2 O8 Cu 164(3) . 2 ? Pb4 O8 Cu 66.3(7) 2 2 ? S2 O8 Pb2 88(2) . 1_565 ? Pb4 O8 Pb2 134.1(16) 2 1_565 ? Cu O8 Pb2 100.9(10) 2 1_565 ? S2 O8 Pb2 78(2) . 2_655 ? Pb4 O8 Pb2 125.1(17) 2 2_655 ? Cu O8 Pb2 88.1(9) 2 2_655 ? Pb2 O8 Pb2 96.7(11) 1_565 2_655 ? Cu OH1 Zn2 99.4(14) . 1_455 ? Cu OH1 Pb4 108.9(14) . 3_566 ? Zn2 OH1 Pb4 100.5(13) 1_455 3_566 ? Cu OH1 Pb3 63.5(8) . 1_455 ? Zn2 OH1 Pb3 63.5(8) 1_455 1_455 ? Pb4 OH1 Pb3 66.9(8) 3_566 1_455 ? Cu OH2 Zn2 97.5(14) . 3_666 ? Cu OH2 Pb3 109.8(15) . 3_666 ? Zn2 OH2 Pb3 103.1(15) 3_666 3_666 ? Cu OH2 Pb4 65.0(9) . . ? Zn2 OH2 Pb4 62.3(9) 3_666 . ? Pb3 OH2 Pb4 67.8(9) 3_666 . ? Cu OH2 Pb2 122.3(14) . 3_666 ? Zn2 OH2 Pb2 57.5(8) 3_666 3_666 ? Pb3 OH2 Pb2 125.4(9) 3_666 3_666 ? Pb4 OH2 Pb2 119.8(9) . 3_666 ? Pb4 OH3 Pb3 106.1(15) 1_655 3_766 ? Pb4 OH3 Cu 93.9(14) 1_655 1_655 ? Pb3 OH3 Cu 92.2(14) 3_766 1_655 ? Zn2 OH4 Zn1 96.4(14) . . ? Zn2 OH4 Pb1 101.4(13) . 3_666 ? Zn1 OH4 Pb1 101.7(14) . 3_666 ? Zn2 OH4 Pb2 60.0(8) . . ? Zn1 OH4 Pb2 59.7(8) . . ? Pb1 OH4 Pb2 66.4(8) 3_666 . ? Zn2 OH4 Pb2 126.8(13) . 3_666 ? Zn1 OH4 Pb2 56.5(7) . 3_666 ? Pb1 OH4 Pb2 126.7(11) 3_666 3_666 ? Pb2 OH4 Pb2 116.3(8) . 3_666 ? Zn2 OH5 Zn1 98.6(14) . . ? Zn2 OH5 Pb2 102.5(13) . . ? Zn1 OH5 Pb2 101.3(13) . . ? Zn2 OH5 Pb1 60.6(8) . 3_666 ? Zn1 OH5 Pb1 61.2(8) . 3_666 ? Pb2 OH5 Pb1 66.6(7) . 3_666 ? Zn1 OH6 Pb2 100.7(15) . 3_666 ? Zn1 OH6 Pb1 101.2(16) . . ? Pb2 OH6 Pb1 105.4(15) 3_666 . ? Zn2 OH7 Pb1 103.5(16) . 3_666 ? Zn2 OH7 Pb2 99.6(16) . . ? Pb1 OH7 Pb2 101.4(14) 3_666 . ? Zn2 OH7 Cu 60.9(9) . 1_655 ? Pb1 OH7 Cu 130.7(15) 3_666 1_655 ? Pb2 OH7 Cu 126.4(14) . 1_655 ? Zn2 OH8 Pb3 105.4(16) . . ? Zn2 OH8 Pb4 101.4(15) . 3_666 ? Pb3 OH8 Pb4 102.6(14) . 3_666 ? Zn2 OH8 Cu 59.3(9) . 1_655 ? Pb3 OH8 Cu 67.5(9) . 1_655 ? Pb4 OH8 Cu 67.8(8) 3_666 1_655 ? Pb2 OW1 Pb3 77.3(10) 2_645 1_545 ? Pb2 OW1 Pb4 108.0(11) 2_645 1_655 ? Pb3 OW1 Pb4 107.8(11) 1_545 1_655 ? Pb2 OW1 Pb2 132.0(13) 2_645 . ? Pb3 OW1 Pb2 119.9(11) 1_545 . ? Pb4 OW1 Pb2 107.6(11) 1_655 . ? Pb1 OW2 Pb4 70.0(9) 4_676 3_666 ? Pb1 OW2 Pb4 112.2(11) 4_676 4_666 ? Pb4 OW2 Pb4 118.4(12) 3_666 4_666 ? Pb1 OW2 Pb2 126.6(12) 4_676 4_666 ? Pb4 OW2 Pb2 104.9(10) 3_666 4_666 ? Pb4 OW2 Pb2 115.7(12) 4_666 4_666 ? _refine_diff_density_max 2.704 _refine_diff_density_min -2.894 _refine_diff_density_rms 0.641 _shelx_res_file ; TITL JS-12-2019-44 js44.res created by SHELXL-2016/6 at 11:37:40 on 15-Jul-2022 CELL 0.71075 12.68280 9.46290 14.78760 90.00000 94.79800 90.00000 ZERR 2 0.00050 0.00050 0.00080 0.00000 0.00400 0.00000 LATT 1 SYMM .50-X, .50+Y, .50-Z SFAC CU O PB S ZN H UNIT 2 72 16 8 6 24 L.S. 20 omit 6 4 -2 omit 6 2 -2 omit 5 2 7 omit 6 1 -1 omit 5 1 5 omit 4 1 0 omit 2 2 -1 omit 5 1 -2 omit 6 2 -1 omit 7 3 1 omit 6 4 -1 omit 4 1 2 omit 6 2 0 CONN 10 3.0 Pb1 CONN 10 3.0 Pb2 CONN 10 3.0 Pb3 CONN 10 3.0 Pb4 CONN 6 3.0 Cu DFIX 1.47 0.02 S1 O1 DFIX 1.47 0.02 S1 O2 DFIX 1.47 0.02 S1 O3 DFIX 1.47 0.02 S1 O4 DFIX 1.47 0.02 S2 O5 DFIX 1.47 0.02 S2 O6 DFIX 1.47 0.02 S2 O7 DFIX 1.47 0.02 S2 O8 DFIX 1.97 0.02 CU OH1 DFIX 1.97 0.02 CU OH2 FMAP 2 PLAN 20 ACTA SIZE 0.110 0.020 0.020 WGHT 0.112700 37.962704 EXTI 0.000252 BASF 0.38337 FVAR 0.18495 PB1 3 0.355105 0.812451 0.462507 11.00000 0.03605 0.01941 = 0.03071 0.00334 0.00313 0.00236 PB2 3 0.621869 0.377386 0.314789 11.00000 0.04157 0.03270 = 0.02227 -0.00535 0.00591 -0.00323 PB3 3 0.885861 0.835366 0.456163 11.00000 0.03481 0.01884 = 0.03222 0.00410 0.00180 0.00344 PB4 3 0.096182 0.320017 0.313162 11.00000 0.03928 0.03648 = 0.02417 -0.00458 0.00056 -0.00224 CU 1 0.000000 0.500000 0.500000 10.50000 0.01275 0.02666 = 0.02639 -0.00033 -0.00128 -0.00132 ZN1 5 0.500000 0.500000 0.500000 10.50000 0.01867 0.01884 = 0.02113 -0.00313 0.00649 0.00025 ZN2 5 0.751883 0.521643 0.508666 11.00000 0.01727 0.02017 = 0.02602 -0.00249 -0.00052 -0.00481 S1 4 0.879341 0.098835 0.673435 11.00000 0.02745 0.02190 = 0.04341 0.00465 0.01780 0.00477 S2 4 0.622116 0.926843 0.334172 11.00000 0.03561 0.02332 = 0.03529 0.01222 0.00806 0.00512 O1 2 0.954671 0.214191 0.679056 11.00000 0.08136 O2 2 0.921630 -0.005941 0.738186 11.00000 0.05124 O3 2 0.785775 0.168981 0.704380 11.00000 0.12555 O4 2 0.866928 0.047328 0.579702 11.00000 0.05046 O5 2 0.698271 0.814751 0.323593 11.00000 0.07321 O6 2 0.533727 0.872463 0.381679 11.00000 0.08304 O7 2 0.675474 1.050759 0.376560 11.00000 0.06486 O8 2 0.571262 0.966187 0.244456 11.00000 0.06853 OH1 2 -0.104597 0.478649 0.592586 11.00000 0.02158 OH2 2 0.119857 0.404428 0.571992 11.00000 0.02897 OH3 2 0.995673 0.254462 0.428417 11.00000 0.03638 OH4 2 0.634946 0.425437 0.584135 11.00000 0.01877 OH5 2 0.620394 0.565566 0.418006 11.00000 0.01189 OH6 2 0.477236 0.697570 0.568327 11.00000 0.03111 OH7 2 0.749104 0.327232 0.446297 11.00000 0.03111 OH8 2 0.779994 0.725525 0.559276 11.00000 0.02763 OW1 2 0.851752 0.116009 0.299751 11.00000 0.03927 OW2 2 0.864550 0.370487 0.836887 11.00000 0.05610 HKLF 5 REM JS-12-2019-44 REM R1 = 0.0746 for 2411 Fo > 4sig(Fo) and 0.1022 for all 3226 data REM 150 parameters refined using 10 restraints END WGHT 0.1126 38.1050 REM Highest difference peak 2.704, deepest hole -2.894, 1-sigma level 0.641 Q1 1 0.6866 0.3135 0.3001 11.00000 0.05 2.70 Q2 1 0.6534 0.3682 0.3899 11.00000 0.05 2.63 Q3 1 0.6288 0.3756 0.2338 11.00000 0.05 2.52 Q4 1 0.1984 0.3152 0.3128 11.00000 0.05 2.50 Q5 1 0.3675 0.8086 0.3901 11.00000 0.05 2.32 Q6 1 0.1150 0.3003 0.3834 11.00000 0.05 2.28 Q7 1 0.8423 0.8155 0.5113 11.00000 0.05 2.18 Q8 1 0.1408 0.3621 0.2604 11.00000 0.05 2.14 Q9 1 1.0787 0.1749 0.4537 11.00000 0.05 2.06 Q10 1 0.8480 0.7990 0.3925 11.00000 0.05 2.03 Q11 1 0.3961 0.8585 0.5063 11.00000 0.05 2.02 Q12 1 0.1522 0.3919 0.3752 11.00000 0.05 1.94 Q13 1 0.3016 0.8437 0.4667 11.00000 0.05 1.93 Q14 1 0.9044 0.7236 0.4606 11.00000 0.05 1.88 Q15 1 0.1063 0.2831 0.2376 11.00000 0.05 1.87 Q16 1 0.5837 0.4156 0.5439 11.00000 0.05 1.82 Q17 1 0.6516 0.9390 0.4395 11.00000 0.05 1.77 Q18 1 0.4771 0.8075 0.4716 11.00000 0.05 1.76 Q19 1 0.3717 0.7896 0.4839 11.00000 0.05 1.72 Q20 1 0.3978 0.6131 0.5646 11.00000 0.05 1.68 ; _shelx_res_checksum 68317 _shelx_hkl_file ; 0 0 2 2314.80 20.9410 -2 0 0 2 2314.80 20.9410 1 0 0 3 34.9470 23.0440 -2 0 0 3 34.9470 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67.9117 63.3130 2 2 5 11 156.066 62.6080 1 2 6 -10 519.218 60.6610 2 2 6 -10 843.750 64.2405 1 2 6 -9 34.8521 47.2060 1 2 6 -9 75.9282 59.8025 2 2 6 -8 1160.30 48.4770 1 2 6 -8 731.760 54.7815 2 2 6 -7 31.5823 47.9275 2 2 6 -7 10.8583 43.0900 1 2 6 -6 736.140 39.8275 2 2 6 -6 1160.04 47.9550 1 2 6 -5 599.552 44.1060 1 2 6 -5 406.544 39.3970 2 2 6 -4 2286.65 45.3005 1 2 6 -4 1527.23 42.3880 2 2 6 -3 31.1756 34.9035 2 2 6 -3 41.0387 43.7920 1 2 6 -2 78.4818 45.5820 1 2 6 -1 471.263 32.3460 1 2 6 -1 516.064 53.6165 2 2 6 0 91.7203 28.7900 2 2 6 0 106.895 51.6990 1 2 6 1 738.062 36.9200 1 2 6 1 517.335 59.8830 2 2 6 2 154.720 50.7700 2 2 6 2 300.620 29.8020 1 2 6 3 95.3866 40.7510 1 2 6 3 62.4123 63.6055 2 2 6 4 2036.04 49.9690 1 2 6 4 1369.32 50.1060 2 2 6 5 110.878 47.5295 1 2 6 5 71.2800 51.0745 2 2 6 6 254.600 44.7955 2 2 6 6 439.929 40.4725 1 2 6 7 119.996 48.0515 1 2 6 7 73.0707 49.3485 2 2 6 8 785.510 48.8540 2 2 6 8 1267.14 52.7860 1 2 6 9 320.622 64.3835 1 2 6 9 202.208 57.2675 2 2 6 10 268.277 69.7870 1 2 6 10 201.934 56.0565 2 2 7 -8 273.348 55.5930 2 2 7 -8 362.774 62.4740 1 2 7 -7 201.719 52.5665 2 2 7 -7 232.133 44.9175 1 2 7 -6 169.875 52.4790 2 2 7 -6 208.202 44.8145 1 2 7 -5 70.8198 40.7180 1 2 7 -5 55.7231 51.4590 2 2 7 -4 181.529 60.2870 2 2 7 -4 102.794 53.1010 1 2 7 -3 21.1767 38.2995 1 2 7 -3 62.5979 47.4365 2 2 7 -2 962.808 67.7425 2 2 7 -2 1076.50 57.5500 1 2 7 -1 437.038 54.3100 1 2 7 0 2155.98 48.5215 1 2 7 0 1451.06 63.1340 2 2 7 1 227.908 59.6185 2 2 7 2 429.197 66.6865 2 2 7 2 608.013 51.7030 1 2 7 3 48.7143 48.3040 1 2 7 3 23.6127 44.1785 2 2 7 4 689.781 37.7050 1 2 7 4 577.386 84.9455 2 2 7 5 72.0056 61.1230 2 2 7 5 -25.886 49.9695 1 2 7 6 7.3755 54.9445 2 2 7 6 68.2028 45.8505 1 2 7 7 429.399 59.8490 1 2 7 7 282.069 48.1490 2 2 7 8 246.699 58.5755 2 2 7 8 359.069 56.3475 1 2 8 -6 782.752 64.7630 1 2 8 -6 561.292 85.4720 2 2 8 -5 8.5811 70.8520 1 2 8 -5 18.7334 76.9050 2 2 8 -4 338.678 57.1655 1 2 8 -4 265.346 67.3300 2 2 8 -3 169.973 73.4780 2 2 8 -3 219.588 57.7360 1 2 8 -2 75.4142 62.6895 1 2 8 -1 480.290 55.1040 1 2 8 -1 373.271 48.3940 2 2 8 0 27.3790 60.0150 2 2 8 0 52.6300 58.6710 1 2 8 1 431.351 54.5760 1 2 8 1 434.892 54.8305 2 2 8 2 327.183 65.8200 2 2 8 2 453.361 54.1015 1 2 8 3 139.734 55.9990 1 2 8 4 726.720 51.7420 1 2 8 4 591.851 85.7050 2 2 8 5 38.3593 74.0680 2 2 8 5 39.6895 59.1610 1 2 8 6 572.746 69.1170 1 2 8 6 422.624 61.0340 2 3 0 -14 9.8380 65.9270 1 3 0 -14 57.7557 51.6325 2 3 0 -13 553.536 80.8930 1 3 0 -13 217.814 52.5060 2 3 0 -12 18.9795 46.8230 2 3 0 -12 60.1940 52.8420 1 3 0 -11 88.5620 48.3930 2 3 0 -11 62.8120 46.4640 1 3 0 -10 28.6585 45.1625 2 3 0 -10 64.4747 51.5650 1 3 0 -9 42.4347 42.2250 2 3 0 -9 67.5618 52.4720 1 3 0 -8 5.5407 35.2480 2 3 0 -8 41.2952 39.0705 1 3 0 -7 223.789 34.5750 1 3 0 -7 128.200 34.9880 2 3 0 -6 58.9518 30.0110 2 3 0 -6 37.9030 31.7680 1 3 0 -5 1939.96 32.8145 1 3 0 -5 1068.22 29.9045 2 3 0 -4 9.8798 24.6570 1 3 0 -4 -1.7552 27.7190 2 3 0 -3 142.189 18.7420 1 3 0 -3 103.953 24.3090 2 3 0 -2 33.1112 16.0030 1 3 0 -2 14.5546 18.5835 2 3 0 -1 214.612 24.2270 2 3 0 -1 278.322 17.1530 1 3 0 0 29.9533 20.6640 1 3 0 0 44.5045 14.5605 2 3 0 1 364.712 14.5310 2 3 0 1 698.049 20.8390 1 3 0 2 20.8058 16.9055 2 3 0 2 24.5437 22.6060 1 3 0 3 796.183 28.6445 1 3 0 3 534.327 21.1980 2 3 0 4 6.8955 31.1280 1 3 0 4 36.9842 25.7705 2 3 0 5 61.7935 39.1070 1 3 0 5 19.4070 32.6065 2 3 0 6 69.2285 37.2760 2 3 0 6 6.4052 36.8560 1 3 0 7 -45.279 41.4805 2 3 0 7 18.0808 42.1690 1 3 0 8 64.2505 44.9410 1 3 0 8 39.1510 46.6095 2 3 0 9 696.415 46.5035 1 3 0 10 71.5748 49.3385 1 3 0 10 61.8050 50.8335 2 3 0 11 7.0764 57.1540 2 3 0 11 77.5722 60.1680 1 3 0 12 105.419 67.8460 2 3 0 12 51.0060 61.3775 1 3 0 13 68.3385 65.0130 1 3 0 13 18.1217 74.3175 2 3 1 -13 138.557 62.3595 2 3 1 -13 144.820 54.4900 1 3 1 -12 84.4808 64.4145 2 3 1 -12 167.003 68.4770 1 3 1 -11 209.487 56.1700 1 3 1 -11 82.0079 48.2115 2 3 1 -10 30.3567 48.6890 2 3 1 -10 42.0694 49.4820 1 3 1 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3 1 11 37.0420 52.1415 2 3 1 12 56.3191 52.1330 2 3 1 13 88.9046 53.5135 2 3 1 13 235.565 68.2520 1 3 2 -13 208.691 47.8480 2 3 2 -13 310.017 65.0595 1 3 2 -12 500.486 62.2010 1 3 2 -12 287.755 46.9300 2 3 2 -11 276.854 58.3750 2 3 2 -11 394.790 56.6565 1 3 2 -10 89.2589 51.1315 1 3 2 -10 60.5700 54.6685 2 3 2 -9 79.2269 46.6415 1 3 2 -9 45.9423 44.1060 2 3 2 -8 186.600 36.8455 1 3 2 -8 99.8144 39.5855 2 3 2 -7 204.297 33.5480 2 3 2 -7 367.705 36.8560 1 3 2 -6 271.851 31.6075 1 3 2 -6 184.267 36.3670 2 3 2 -5 278.558 28.0335 1 3 2 -5 188.724 31.5980 2 3 2 -4 404.536 28.1445 2 3 2 -4 722.149 30.0445 1 3 2 -3 1058.66 24.8115 1 3 2 -3 630.675 28.2135 2 3 2 -2 85.6098 23.0775 1 3 2 -1 102.448 20.1820 2 3 2 -1 161.866 19.8910 1 3 2 0 400.953 23.4545 1 3 2 1 1012.51 25.1010 1 3 2 2 551.360 28.8275 1 3 2 2 486.729 24.3060 2 3 2 3 34.8575 24.2240 2 3 2 3 17.7496 28.6255 1 3 2 4 123.715 32.4620 1 3 2 4 74.2064 26.5200 2 3 2 5 88.8833 34.9795 1 3 2 5 54.6940 25.8435 2 3 2 6 138.407 35.1120 2 3 2 6 300.054 41.1460 1 3 2 7 376.308 38.1970 2 3 2 8 73.8216 46.1830 1 3 2 8 47.0827 41.8865 2 3 2 9 58.5330 42.7400 2 3 2 9 104.245 48.9710 1 3 2 10 185.226 56.0775 1 3 2 10 117.856 55.9740 2 3 2 11 112.938 60.6080 1 3 2 11 60.1851 48.4510 2 3 2 12 28.3989 64.7180 2 3 2 12 75.2898 59.1840 1 3 2 13 42.1136 55.0450 2 3 2 13 125.853 72.4650 1 3 3 -13 160.237 62.6865 1 3 3 -13 151.555 66.9475 2 3 3 -12 47.6639 51.2780 1 3 3 -12 40.9407 61.9540 2 3 3 -11 266.402 55.2410 1 3 3 -11 149.803 43.4760 2 3 3 -10 63.2246 39.1000 2 3 3 -10 51.1579 47.1220 1 3 3 -9 19.4442 39.3385 2 3 3 -9 26.4895 40.4860 1 3 3 -8 83.5967 47.5320 2 3 3 -8 162.595 40.8540 1 3 3 -7 699.424 34.0580 1 3 3 -7 419.847 36.1850 2 3 3 -6 404.161 36.5735 2 3 3 -6 644.847 34.2510 1 3 3 -5 379.765 34.6440 2 3 3 -5 548.600 35.2565 1 3 3 -4 89.1482 26.8180 2 3 3 -4 177.700 27.2775 1 3 3 -3 708.261 26.3850 1 3 3 -3 389.838 24.2540 2 3 3 -2 1413.52 31.7400 1 3 3 -2 934.162 29.9095 2 3 3 -1 230.426 25.3750 2 3 3 -1 368.862 24.4300 1 3 3 0 46.7837 32.9995 2 3 3 1 704.446 27.0250 2 3 3 1 795.397 30.1700 1 3 3 2 26.3377 27.5860 2 3 3 2 42.6952 26.1000 1 3 3 3 358.133 29.3080 1 3 3 3 194.278 24.0080 2 3 3 4 19.2951 33.8150 2 3 3 4 29.9953 34.2865 1 3 3 5 658.936 36.1970 1 3 3 5 362.596 30.1105 2 3 3 6 488.647 36.0795 2 3 3 6 862.965 42.1695 1 3 3 7 567.266 43.8795 1 3 3 7 299.468 35.0220 2 3 3 8 33.6347 39.9260 2 3 3 8 42.1729 45.9765 1 3 3 9 30.8366 46.0050 2 3 3 9 26.7256 44.9800 1 3 3 10 111.091 50.9430 1 3 3 10 82.8026 51.4010 2 3 3 11 876.177 62.0205 1 3 3 11 432.132 60.0625 2 3 3 12 59.9083 63.9560 2 3 3 12 139.391 62.6750 1 3 4 -12 164.869 57.8735 1 3 4 -12 60.8806 51.5510 2 3 4 -11 291.007 55.5950 2 3 4 -11 400.956 55.0450 1 3 4 -10 747.705 48.7160 2 3 4 -10 1221.17 58.0275 1 3 4 -9 110.550 49.5620 1 3 4 -9 53.8412 41.9425 2 3 4 -8 44.8525 41.3320 2 3 4 -8 26.1688 43.5760 1 3 4 -7 303.701 40.5820 1 3 4 -7 206.750 43.0375 2 3 4 -6 788.340 41.6000 2 3 4 -6 1216.61 40.8245 1 3 4 -5 181.750 30.8525 2 3 4 -5 262.848 34.9485 1 3 4 -4 537.590 34.6965 1 3 4 -4 258.362 29.4755 2 3 4 -3 223.670 29.3030 2 3 4 -3 334.397 33.5465 1 3 4 -2 545.906 26.1950 1 3 4 -2 452.981 38.0660 2 3 4 -1 400.168 32.0240 2 3 4 0 705.013 37.6845 2 3 4 0 906.586 34.5540 1 3 4 1 517.992 36.0250 1 3 4 1 387.703 31.9935 2 3 4 2 860.164 32.3620 1 3 4 2 630.100 28.2240 2 3 4 3 408.945 33.0750 2 3 4 3 569.331 31.8385 1 3 4 4 162.556 33.4285 1 3 4 4 128.459 28.5960 2 3 4 5 83.1633 38.0300 2 3 4 5 95.2778 38.1775 1 3 4 6 580.418 43.2610 1 3 4 6 347.491 38.9070 2 3 4 7 237.742 45.5995 2 3 4 7 324.823 41.4160 1 3 4 8 302.410 53.0600 2 3 4 8 444.176 48.7495 1 3 4 9 100.470 52.6625 1 3 4 9 62.3003 46.7575 2 3 4 10 170.931 64.2695 1 3 4 10 78.3961 45.4125 2 3 4 11 92.0075 56.7265 2 3 4 11 281.705 69.3920 1 3 5 -11 199.972 54.0700 1 3 5 -11 129.847 70.6130 2 3 5 -10 401.537 66.7715 2 3 5 -10 536.725 59.8200 1 3 5 -9 165.258 58.5570 1 3 5 -9 68.0848 51.9680 2 3 5 -8 501.943 51.8455 1 3 5 -8 275.954 48.2245 2 3 5 -7 76.7423 47.6525 1 3 5 -7 22.6488 46.5705 2 3 5 -6 631.077 38.7775 2 3 5 -6 1092.05 44.9955 1 3 5 -5 62.0381 37.5015 1 3 5 -5 42.0512 40.1350 2 3 5 -4 373.858 30.2295 2 3 5 -4 591.332 40.5335 1 3 5 -3 378.311 37.1885 1 3 5 -3 325.131 40.5165 2 3 5 -2 615.233 45.4295 2 3 5 -2 955.785 40.7525 1 3 5 -1 1127.22 54.7050 2 3 5 -1 1288.28 43.8650 1 3 5 0 1562.01 63.7330 2 3 5 1 297.817 48.0735 1 3 5 1 159.523 51.0020 2 3 5 2 447.742 45.5390 2 3 5 2 554.513 40.8760 1 3 5 3 293.656 36.4015 1 3 5 3 169.612 39.0230 2 3 5 4 1769.51 40.2335 1 3 5 4 1116.61 34.8720 2 3 5 5 137.334 39.8560 1 3 5 5 87.5346 38.3110 2 3 5 6 39.7000 41.3855 1 3 5 6 50.3500 38.3685 2 3 5 7 316.938 52.0085 1 3 5 7 198.230 44.0220 2 3 5 8 205.955 48.1205 2 3 5 8 271.410 54.3305 1 3 5 9 51.0527 54.9110 2 3 5 9 62.7857 59.2715 1 3 5 10 537.496 64.3765 2 3 5 10 787.616 63.4925 1 3 5 11 88.7927 57.3870 2 3 5 11 40.9205 60.4240 1 3 6 -10 393.370 61.7870 2 3 6 -10 613.033 64.8490 1 3 6 -9 378.586 56.8985 2 3 6 -9 586.941 46.6565 1 3 6 -8 161.427 53.7695 1 3 6 -8 70.5667 43.5195 2 3 6 -7 30.7278 42.8965 2 3 6 -7 40.6261 45.6040 1 3 6 -6 235.885 47.6870 2 3 6 -6 359.616 42.3970 1 3 6 -5 249.763 41.1140 2 3 6 -5 356.591 36.5910 1 3 6 -4 368.708 65.0880 2 3 6 -4 456.762 43.4165 1 3 6 -3 515.091 48.5960 1 3 6 -3 279.553 51.1370 2 3 6 -2 363.389 64.7750 2 3 6 -2 524.606 64.7945 1 3 6 -1 388.555 46.3855 1 3 6 -1 323.583 63.1765 2 3 6 0 548.982 75.4725 2 3 6 0 667.822 49.2760 1 3 6 1 177.624 42.1105 2 3 6 1 243.742 55.1600 1 3 6 2 111.664 58.8470 2 3 6 2 177.838 45.3770 1 3 6 3 161.644 47.8990 1 3 6 4 534.078 38.5295 2 3 6 4 683.708 41.2220 1 3 6 5 343.693 43.5525 1 3 6 6 78.5362 48.7870 2 3 6 6 104.741 44.6710 1 3 6 7 53.2049 46.0885 2 3 6 7 108.709 52.8200 1 3 6 8 1659.23 61.3420 1 3 6 8 983.850 54.8905 2 3 6 9 398.276 67.0050 1 3 6 9 202.281 54.4040 2 3 7 -8 232.824 54.5370 2 3 7 -8 370.461 58.6920 1 3 7 -7 1041.97 59.1990 2 3 7 -7 1642.79 55.4930 1 3 7 -6 44.2400 58.1140 2 3 7 -6 44.4500 44.4840 1 3 7 -5 460.088 51.4475 1 3 7 -5 293.688 46.4650 2 3 7 -4 523.945 49.3905 1 3 7 -4 229.034 44.3495 2 3 7 -3 580.593 50.9660 2 3 7 -2 40.6425 46.1055 1 3 7 -2 32.8375 85.3010 2 3 7 -1 -2.4455 80.1240 2 3 7 -1 46.0838 46.8670 1 3 7 0 406.193 63.8175 2 3 7 0 661.375 55.1265 1 3 7 1 963.656 63.9925 1 3 7 1 565.548 47.0740 2 3 7 2 33.3148 54.4810 2 3 7 2 54.5988 60.5705 1 3 7 3 762.089 40.1955 1 3 7 4 500.993 44.0265 2 3 7 4 869.921 51.9480 1 3 7 5 513.250 53.6250 1 3 7 5 321.454 42.2400 2 3 7 6 278.631 58.0470 1 3 7 6 283.983 52.0430 2 3 7 7 28.2944 50.0520 2 3 7 7 51.8245 58.5935 1 3 7 8 73.3575 49.1955 2 3 7 8 122.248 52.8910 1 3 8 -6 98.7039 59.5600 2 3 8 -6 171.313 53.7155 1 3 8 -5 35.4930 61.5380 1 3 8 -5 34.9880 59.3080 2 3 8 -4 230.074 64.1730 2 3 8 -4 296.652 56.4275 1 3 8 -3 676.620 91.6390 2 3 8 -3 823.362 69.8735 1 3 8 -2 593.868 80.1850 2 3 8 -2 747.117 54.5630 1 3 8 -1 125.829 65.4540 1 3 8 -1 159.549 99.9940 2 3 8 0 223.362 83.0390 2 3 8 1 666.155 51.3925 2 3 8 1 1154.87 75.5740 1 3 8 2 210.137 69.3855 2 3 8 2 271.594 70.4065 1 3 8 3 205.334 72.9630 2 3 8 3 148.023 51.3690 1 3 8 4 112.208 65.3860 2 3 8 4 13.0847 59.3795 1 3 8 5 122.187 44.7035 2 3 8 5 148.769 60.3080 1 4 0 -13 104.103 61.0105 2 4 0 -13 54.4202 59.4635 1 4 0 -12 123.886 56.4720 2 4 0 -12 210.024 58.6670 1 4 0 -11 52.1888 45.2145 1 4 0 -11 32.4600 49.8080 2 4 0 -10 557.881 48.4000 2 4 0 -10 760.464 47.7890 1 4 0 -9 36.6470 48.2020 1 4 0 -9 103.924 40.4245 2 4 0 -8 3539.01 42.4420 2 4 0 -8 7460.27 56.9520 1 4 0 -7 -1.1566 29.2260 2 4 0 -7 31.6417 33.3285 1 4 0 -6 1014.23 29.5920 2 4 0 -6 1921.27 32.1625 1 4 0 -5 24.3567 24.7235 2 4 0 -5 22.9905 23.6350 1 4 0 -4 480.932 24.6855 2 4 0 -4 797.095 22.0140 1 4 0 -3 7.1807 20.3970 2 4 0 -2 18.3732 14.2885 1 4 0 -2 9.1458 20.2270 2 4 0 -1 3752.02 24.9545 1 4 0 -1 66.1065 32.7830 2 4 0 0 13423.7 50.0460 2 4 0 0 15389.8 44.2750 1 4 0 1 18.6904 19.4450 1 4 0 1 0.2880 22.0470 2 4 0 2 2308.35 26.9020 1 4 0 3 19.6000 26.5835 1 4 0 3 38.6022 25.3020 2 4 0 4 152.364 20.6060 2 4 0 4 304.404 30.9435 1 4 0 5 25.2992 31.4550 1 4 0 5 67.8628 23.8495 2 4 0 6 -1.9690 28.4235 2 4 0 6 -4.6490 34.9090 1 4 0 7 62.0740 36.2800 1 4 0 8 4750.24 51.0790 2 4 0 8 8992.90 60.7795 1 4 0 9 51.7987 44.2525 1 4 0 9 52.3855 55.3225 2 4 0 10 132.223 51.0625 1 4 0 10 65.2960 52.9790 2 4 0 11 45.3542 49.1790 1 4 0 11 62.3458 57.9375 2 4 0 12 2517.62 58.8355 1 4 0 12 1722.79 76.3520 2 4 0 13 212.563 59.1240 1 4 0 13 175.805 74.3705 2 4 1 -13 127.097 56.2955 2 4 1 -13 246.341 52.8265 1 4 1 -12 320.028 55.6515 2 4 1 -12 550.309 45.0290 1 4 1 -11 710.750 53.2245 1 4 1 -11 424.821 46.2600 2 4 1 -10 2603.77 59.0860 1 4 1 -10 1474.32 47.1825 2 4 1 -9 246.030 36.7085 2 4 1 -9 407.973 41.9095 1 4 1 -8 180.613 35.6735 2 4 1 -8 293.478 34.4475 1 4 1 -7 279.296 30.7460 2 4 1 -6 1491.33 29.2465 1 4 1 -6 839.008 28.0165 2 4 1 -5 312.036 28.8405 2 4 1 -5 535.465 28.5210 1 4 1 -4 12252.8 38.3060 1 4 1 -4 6559.17 36.8190 2 4 1 -3 2873.15 30.7000 2 4 1 -1 1464.92 18.2545 1 4 1 -1 996.423 21.3915 2 4 1 0 870.272 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561.424 35.4110 1 4 4 3 386.519 46.4920 2 4 4 4 662.790 35.8360 2 4 4 4 1051.53 41.3650 1 4 4 5 2307.33 44.3030 2 4 4 5 3411.52 46.6700 1 4 4 6 1528.36 45.6025 1 4 4 7 1580.56 47.4905 1 4 4 7 927.976 39.3820 2 4 4 8 201.668 41.9960 2 4 4 8 401.339 48.5275 1 4 4 9 70.9942 45.0695 2 4 4 9 73.9174 42.4820 1 4 4 10 206.227 51.1790 2 4 4 10 320.164 51.7890 1 4 4 11 366.613 46.0100 2 4 4 11 656.751 57.3595 1 4 5 -11 79.5228 49.0210 2 4 5 -11 114.289 57.3810 1 4 5 -10 695.637 44.5020 2 4 5 -10 1152.15 60.3175 1 4 5 -9 92.9351 43.3880 2 4 5 -8 46.5312 41.7050 2 4 5 -8 69.7033 46.2405 1 4 5 -7 28.2273 37.4875 2 4 5 -7 42.6614 42.6600 1 4 5 -6 125.287 30.6830 2 4 5 -6 244.090 40.0235 1 4 5 -5 1008.69 50.7715 2 4 5 -5 1127.02 50.6345 1 4 5 -4 2147.04 40.9400 1 4 5 -4 1713.68 59.1750 2 4 5 3 3744.16 55.5620 -2 4 5 -4 3744.16 55.5620 1 4 5 -3 1900.76 52.2070 2 4 5 -3 2236.22 44.2890 1 4 5 2 2876.55 45.5260 -2 4 5 -3 2876.55 45.5260 1 4 5 1 3992.86 48.1020 -2 4 5 -2 3992.86 48.1020 1 4 5 -2 446.391 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5 232.736 41.8290 2 7 3 6 1209.84 47.8320 1 7 3 6 765.477 40.2275 2 7 3 7 35.4734 37.8135 2 7 3 7 40.4903 53.0445 1 7 3 8 48.2212 37.5935 2 7 3 8 23.4248 47.5355 1 7 3 9 101.949 54.0615 2 7 3 9 110.102 59.9055 1 7 4 -10 641.581 45.3805 1 7 4 -10 406.434 60.0720 2 7 4 -9 65.7254 56.1815 2 7 4 -9 49.5559 47.2815 1 7 4 -8 27.3154 44.1350 2 7 4 -8 56.7034 40.9305 1 7 4 -7 190.765 44.1500 2 7 4 -7 314.095 41.9360 1 7 4 -6 778.319 41.3620 2 7 4 -6 1171.93 41.9475 1 7 4 -5 456.332 35.6820 1 7 4 -5 306.485 39.0730 2 7 4 -4 67.4416 32.7370 2 7 4 -3 95.8912 29.5960 1 7 4 -2 514.841 38.4660 1 7 4 -2 417.732 25.6730 2 7 4 -1 163.238 40.0340 2 7 4 -1 254.254 35.9230 1 7 4 0 82.8982 48.1365 1 7 4 0 59.7836 46.2000 2 7 4 1 249.888 34.8000 1 7 4 1 206.647 44.6910 2 7 4 2 1650.02 43.1460 2 7 4 2 2823.61 44.8915 1 7 4 3 346.073 39.0430 2 7 4 3 609.942 36.5345 1 7 4 4 335.750 44.3615 2 7 4 4 454.770 38.6900 1 7 4 5 1.6289 43.3795 1 7 4 5 26.1722 42.4820 2 7 4 6 98.4131 46.1305 1 7 4 6 66.0981 40.4605 2 7 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7 6 -7 -15.411 48.0540 1 7 6 -6 400.310 60.7980 2 7 6 -6 691.411 52.7810 1 7 6 -5 1230.17 49.2600 1 7 6 -5 662.893 59.2595 2 7 6 -4 242.674 43.1870 2 7 6 -4 511.412 54.0690 1 7 6 -3 276.718 65.0500 2 7 6 -3 409.437 53.7735 1 7 6 -2 91.6905 51.3400 1 7 6 -2 22.1263 73.5945 2 7 6 -1 66.4498 58.3220 1 7 6 -1 25.6003 74.1860 2 7 6 0 564.204 44.6525 1 7 6 0 415.450 69.5800 2 7 6 1 448.629 59.7000 1 7 6 1 402.819 63.7665 2 7 6 2 61.4530 61.8860 2 7 6 2 56.4590 43.9670 1 7 6 3 342.398 58.4000 1 7 6 3 143.852 47.9925 2 7 6 4 101.182 50.5850 1 7 6 4 83.7475 56.8055 2 7 6 5 190.520 45.1720 2 7 6 5 108.165 57.8640 1 7 6 6 62.2509 55.6270 1 7 6 6 75.5556 58.5120 2 7 7 -4 228.832 88.8965 2 7 7 -4 164.414 70.7320 1 7 7 -3 274.514 59.7580 1 7 7 -3 272.805 94.2560 2 7 7 -2 91.3292 58.0035 1 7 7 -2 12.2615 68.8515 2 7 7 -1 434.345 71.6665 2 7 7 -1 761.192 56.8615 1 7 7 0 212.116 72.4485 2 7 7 0 203.934 66.6000 1 7 7 1 872.625 64.3290 1 7 7 1 536.295 86.0715 2 7 7 2 -8.4250 73.8995 2 7 7 2 43.1290 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