data_blueridgeite _vrf_PLAT971_blueridgeite ; PROBLEM: Check Calcd Resid. Dens. 0.83Ang From Ow1 3.75 eA-3 RESPONSE: unmapped hydrogen atoms and potential disorder in OW1 position ; _vrf_PLAT972_P21c_Blueridgeite9b_a ; PROBLEM: Check Calcd Resid. Dens. 1.06Ang From O10 -4.03 eA-3 RESPONSE: unmapped hydrogen atoms and potential disorder in OW1 position ; _vrf_PLAT031_P21c_Blueridgeite9b_a ; PROBLEM: Refined Extinction Parameter Within Range of ... 1.688 Sigma RESPONSE: The crystal has high absorption, so this serves as a check on the absorption correction. ; _vrf_PLAT213_P21c_Blueridgeite9b_a ; PROBLEM: Atom Oh2 has ADP max/min Ratio ..... 4.2 prolat RESPONSE: ... ; _vrf_PLAT306_P21c_Blueridgeite9b_a ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... Ow1 Check RESPONSE: ... ; _audit_creation_method 'SHELXL-2019/3' _shelx_SHELXL_version_number '2019/3' _chemical_name_systematic ? _chemical_name_mineral 'blueridgeite' _chemical_compound_source 'Redmond Mine, North Carolina' _chemical_formula_sum 'Cu O32 Pb8 S6 Zn3' _chemical_formula_weight 2621.53 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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.1530(7) _cell_length_b 14.4758(7) _cell_length_c 11.0034(6) _cell_angle_alpha 90 _cell_angle_beta 116.212(3) _cell_angle_gamma 90 _cell_volume 1736.70(17) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3576 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 25.98 _exptl_crystal_description 'tightly packed spheres of radiating crystals' _exptl_crystal_colour 'pale blue' _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 5.013 _exptl_crystal_F_000 2254 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.033 _exptl_crystal_size_mid 0.024 _exptl_crystal_size_min 0.013 _exptl_absorpt_coefficient_mu 41.710 _shelx_estimated_absorpt_T_min 0.340 _shelx_estimated_absorpt_T_max 0.613 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.5285 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_process_details 'SADABS-2016' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'Bruker D8 Venture microfocus' _diffrn_measurement_device_type 'Bruker PHOTON II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19372 _diffrn_reflns_av_unetI/netI 0.0801 _diffrn_reflns_av_R_equivalents 0.1017 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.339 _diffrn_reflns_theta_max 26.031 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 3397 _reflns_number_gt 2510 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+140.5581P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_extinction_coef 0.000027(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3397 _refine_ls_number_parameters 220 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.1024 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_ref 0.1107 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.054 _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 0.77704(8) 0.45250(7) 0.78427(9) 0.0207(2) Uani 1 1 d . U . . . Pb2 Pb 0.70810(9) 0.68606(7) 0.62420(10) 0.0296(3) Uani 1 1 d . U . . . Pb3 Pb 0.80531(8) 0.30795(6) 0.29525(10) 0.0242(3) Uani 1 1 d . U . . . Pb4 Pb 0.75563(8) 0.54449(7) 0.15191(9) 0.0210(2) Uani 1 1 d . U . . . Zn1 Zn 0.500000 0.500000 0.500000 0.0161(8) Uani 1 2 d S U P . . Zn2 Zn 0.7369(2) 0.4942(2) 0.4550(3) 0.0201(6) Uani 1 1 d . U . . . Cu1 Cu 0.000000 0.500000 0.500000 0.0235(9) Uani 1 2 d S U P . . S1 S 0.5939(6) 0.3425(4) 0.9122(6) 0.0250(14) Uani 1 1 d . U . . . S2 S 0.9261(5) 0.6688(4) 0.9957(6) 0.0200(13) Uani 1 1 d . U . . . S3 S 0.9648(6) 0.7078(5) 0.1868(7) 0.0333(17) Uani 1 1 d . U . . . OH1 O 0.6221(13) 0.5626(11) 0.6975(15) 0.024(3) Uani 1 1 d . U . . . OH2 O 0.3436(13) 0.5832(11) 0.4509(14) 0.019(3) Uani 1 1 d . U . . . OH3 O 0.6020(14) 0.5893(11) 0.4352(15) 0.023(3) Uani 1 1 d . U . . . OH4 O 0.8337(13) 0.5603(10) 0.6580(15) 0.018(3) Uani 1 1 d . U . . . OH5 O 0.6765(14) 0.4394(10) 0.2594(15) 0.021(3) Uani 1 1 d . U . . . OH6 O 0.8902(13) 0.3999(10) 0.4978(16) 0.020(3) Uani 1 1 d . U . . . OH7 O 0.8511(13) 0.5730(10) 0.3941(14) 0.015(3) Uani 1 1 d . U . . . OH8 O 0.8969(15) 0.4239(11) 0.2228(17) 0.025(3) Uani 1 1 d . U . . . O9 O 0.5981(19) 0.3100(14) 0.7866(18) 0.047(5) Uani 1 1 d . U . . . O10 O 0.649(2) 0.4375(13) 0.9473(17) 0.048(5) Uani 1 1 d . U . . . O11 O 0.6590(19) 0.2805(15) 0.025(2) 0.051(6) Uiso 1 1 d . . . . . O12 O 0.4676(18) 0.3463(17) 0.888(2) 0.068(7) Uani 1 1 d . U . . . O13 O 0.0366(15) 0.6793(14) 0.9763(15) 0.034(4) Uani 1 1 d . U . . . O14 O 0.8271(16) 0.7306(12) 0.9006(17) 0.038(4) Uani 1 1 d . U . . . O15 O 0.8793(16) 0.5740(12) 0.9765(16) 0.035(4) Uani 1 1 d . U . . . OW1 O 0.4542(17) 0.1615(13) 0.6419(19) 0.042(5) 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 0.0223(5) 0.0196(5) 0.0172(5) 0.0019(4) 0.0061(4) 0.0027(4) Pb2 0.0302(6) 0.0165(5) 0.0290(6) -0.0012(4) 0.0009(4) 0.0008(4) Pb3 0.0212(5) 0.0143(5) 0.0318(5) -0.0003(4) 0.0069(4) -0.0002(4) Pb4 0.0228(5) 0.0191(5) 0.0186(5) 0.0036(4) 0.0070(4) 0.0020(4) Zn1 0.0123(17) 0.020(2) 0.0166(18) -0.0008(16) 0.0066(14) 0.0000(15) Zn2 0.0183(14) 0.0245(15) 0.0180(13) -0.0011(12) 0.0085(11) -0.0032(12) Cu1 0.019(2) 0.022(2) 0.025(2) 0.0020(19) 0.0061(17) -0.0012(17) S1 0.032(3) 0.022(3) 0.017(3) 0.006(3) 0.008(3) 0.002(3) S2 0.016(3) 0.019(3) 0.021(3) 0.002(3) 0.005(2) 0.001(2) S3 0.042(4) 0.033(4) 0.026(3) -0.010(3) 0.016(3) -0.007(3) OH1 0.018(7) 0.021(8) 0.024(6) -0.001(6) 0.002(5) 0.010(5) OH2 0.020(6) 0.021(9) 0.005(7) 0.001(7) -0.005(6) 0.008(6) OH3 0.019(6) 0.020(8) 0.024(6) 0.000(6) 0.003(5) 0.000(5) OH4 0.023(6) 0.005(7) 0.020(5) 0.002(5) 0.004(5) -0.005(5) OH5 0.026(6) 0.016(7) 0.022(6) -0.001(5) 0.013(5) -0.003(5) OH6 0.019(7) 0.014(7) 0.027(7) 0.005(5) 0.010(6) -0.002(5) OH7 0.020(6) 0.012(7) 0.012(5) 0.009(5) 0.005(5) 0.002(5) OH8 0.033(8) 0.014(8) 0.036(7) -0.003(6) 0.022(6) 0.000(6) O9 0.068(13) 0.040(12) 0.032(10) -0.009(8) 0.021(10) -0.001(11) O10 0.090(13) 0.032(9) 0.019(6) -0.001(7) 0.021(7) -0.022(10) O12 0.031(9) 0.084(18) 0.078(16) -0.016(14) 0.014(11) 0.006(10) O13 0.025(8) 0.060(12) 0.013(8) 0.006(9) 0.006(7) 0.002(8) O14 0.036(8) 0.028(8) 0.029(6) -0.002(5) -0.005(7) 0.005(6) O15 0.048(10) 0.021(7) 0.018(6) 0.000(6) -0.001(6) -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 OH1 2.326(14) . ? Pb1 OH4 2.384(15) . ? Pb1 OH2 2.400(14) 3_666 ? Pb1 O15 2.606(16) . ? Pb1 O10 2.85(2) . ? Pb1 O9 3.01(2) . ? Pb2 OH4 2.298(15) . ? Pb2 OH3 2.362(15) . ? Pb2 OH1 2.384(17) . ? Pb2 O14 2.806(17) . ? Pb2 O12 3.12(2) 2_656 ? Pb2 S3 3.267(7) 4_576 ? Pb3 OH8 2.341(16) . ? Pb3 OH5 2.384(15) . ? Pb3 OH6 2.402(16) . ? Pb3 O11 2.74(2) . ? Pb3 O9 3.01(2) 4_565 ? Pb3 O13 3.035(17) 2_646 ? Pb3 S3 3.075(7) 2_745 ? Pb4 OH8 2.328(16) . ? Pb4 OH5 2.376(15) . ? Pb4 OH7 2.427(14) . ? Pb4 O10 2.563(17) 1_554 ? Pb4 O15 2.95(2) 1_554 ? Pb4 O12 3.00(2) 3_666 ? Zn1 OH2 2.109(15) 3_666 ? Zn1 OH2 2.109(15) . ? Zn1 OH3 2.121(16) . ? Zn1 OH3 2.121(16) 3_666 ? Zn1 OH1 2.213(15) 3_666 ? Zn1 OH1 2.213(15) . ? Zn1 Zn2 3.130(3) 3_666 ? Zn1 Zn2 3.130(3) . ? Zn2 OH2 2.044(17) 3_666 ? Zn2 OH3 2.077(16) . ? Zn2 OH5 2.098(15) . ? Zn2 OH7 2.121(15) . ? Zn2 OH6 2.187(15) . ? Zn2 OH4 2.229(15) . ? Zn2 Cu1 3.013(3) 1_655 ? Cu1 OH6 1.963(15) 3_666 ? Cu1 OH6 1.963(15) 1_455 ? Cu1 OH7 1.971(14) 3_666 ? Cu1 OH7 1.971(14) 1_455 ? S1 O12 1.44(2) . ? S1 O11 1.45(2) 1_556 ? S1 O9 1.481(19) . ? S1 O10 1.505(19) . ? S2 O13 1.457(17) 1_655 ? S2 O15 1.465(18) . ? S2 O14 1.493(18) . ? S2 S3 2.022(9) 1_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 OH1 Pb1 OH4 72.7(6) . . ? OH1 Pb1 OH2 72.9(5) . 3_666 ? OH4 Pb1 OH2 73.1(5) . 3_666 ? OH1 Pb1 O15 83.1(5) . . ? OH4 Pb1 O15 82.7(5) . . ? OH2 Pb1 O15 149.9(5) 3_666 . ? OH1 Pb1 O10 75.1(6) . . ? OH4 Pb1 O10 142.5(6) . . ? OH2 Pb1 O10 114.7(6) 3_666 . ? O15 Pb1 O10 74.8(6) . . ? OH1 Pb1 O9 91.0(6) . . ? OH4 Pb1 O9 148.3(5) . . ? OH2 Pb1 O9 76.3(5) 3_666 . ? O15 Pb1 O9 122.9(5) . . ? O10 Pb1 O9 49.1(5) . . ? OH4 Pb2 OH3 74.8(5) . . ? OH4 Pb2 OH1 73.2(5) . . ? OH3 Pb2 OH1 72.7(5) . . ? OH4 Pb2 O14 91.1(5) . . ? OH3 Pb2 O14 155.5(5) . . ? OH1 Pb2 O14 84.1(5) . . ? OH4 Pb2 O12 172.1(6) . 2_656 ? OH3 Pb2 O12 107.8(6) . 2_656 ? OH1 Pb2 O12 100.2(6) . 2_656 ? O14 Pb2 O12 83.8(6) . 2_656 ? OH4 Pb2 S3 80.4(4) . 4_576 ? OH3 Pb2 S3 124.3(4) . 4_576 ? OH1 Pb2 S3 143.3(4) . 4_576 ? O14 Pb2 S3 71.1(4) . 4_576 ? O12 Pb2 S3 103.4(4) 2_656 4_576 ? OH8 Pb3 OH5 75.4(5) . . ? OH8 Pb3 OH6 81.1(5) . . ? OH5 Pb3 OH6 72.1(5) . . ? OH8 Pb3 O11 85.0(6) . . ? OH5 Pb3 O11 82.7(6) . . ? OH6 Pb3 O11 153.6(6) . . ? OH8 Pb3 O9 156.1(5) . 4_565 ? OH5 Pb3 O9 88.2(5) . 4_565 ? OH6 Pb3 O9 110.7(5) . 4_565 ? O11 Pb3 O9 75.6(6) . 4_565 ? OH8 Pb3 O13 120.0(5) . 2_646 ? OH5 Pb3 O13 139.1(5) . 2_646 ? OH6 Pb3 O13 73.5(5) . 2_646 ? O11 Pb3 O13 132.8(6) . 2_646 ? O9 Pb3 O13 83.8(5) 4_565 2_646 ? OH8 Pb3 S3 78.7(4) . 2_745 ? OH5 Pb3 S3 154.0(4) . 2_745 ? OH6 Pb3 S3 101.3(4) . 2_745 ? O11 Pb3 S3 97.8(5) . 2_745 ? O9 Pb3 S3 117.3(4) 4_565 2_745 ? O13 Pb3 S3 55.4(3) 2_646 2_745 ? OH8 Pb4 OH5 75.8(6) . . ? OH8 Pb4 OH7 80.5(5) . . ? OH5 Pb4 OH7 70.4(5) . . ? OH8 Pb4 O10 81.6(6) . 1_554 ? OH5 Pb4 O10 83.9(5) . 1_554 ? OH7 Pb4 O10 151.6(5) . 1_554 ? OH8 Pb4 O15 79.3(5) . 1_554 ? OH5 Pb4 O15 148.5(5) . 1_554 ? OH7 Pb4 O15 123.9(5) . 1_554 ? O10 Pb4 O15 73.6(5) 1_554 1_554 ? OH8 Pb4 O12 158.4(6) . 3_666 ? OH5 Pb4 O12 82.6(6) . 3_666 ? OH7 Pb4 O12 92.0(6) . 3_666 ? O10 Pb4 O12 96.7(7) 1_554 3_666 ? O15 Pb4 O12 121.1(6) 1_554 3_666 ? OH2 Zn1 OH2 180.0 3_666 . ? OH2 Zn1 OH3 80.7(6) 3_666 . ? OH2 Zn1 OH3 99.3(6) . . ? OH2 Zn1 OH3 99.3(6) 3_666 3_666 ? OH2 Zn1 OH3 80.7(6) . 3_666 ? OH3 Zn1 OH3 180.0(6) . 3_666 ? OH2 Zn1 OH1 98.9(5) 3_666 3_666 ? OH2 Zn1 OH1 81.1(5) . 3_666 ? OH3 Zn1 OH1 99.1(6) . 3_666 ? OH3 Zn1 OH1 80.9(6) 3_666 3_666 ? OH2 Zn1 OH1 81.1(5) 3_666 . ? OH2 Zn1 OH1 98.9(5) . . ? OH3 Zn1 OH1 80.9(6) . . ? OH3 Zn1 OH1 99.1(6) 3_666 . ? OH1 Zn1 OH1 180.0(8) 3_666 . ? OH2 Zn1 Zn2 139.7(4) 3_666 3_666 ? OH2 Zn1 Zn2 40.3(4) . 3_666 ? OH3 Zn1 Zn2 138.8(4) . 3_666 ? OH3 Zn1 Zn2 41.2(4) 3_666 3_666 ? OH1 Zn1 Zn2 84.4(4) 3_666 3_666 ? OH1 Zn1 Zn2 95.6(4) . 3_666 ? OH2 Zn1 Zn2 40.3(4) 3_666 . ? OH2 Zn1 Zn2 139.7(4) . . ? OH3 Zn1 Zn2 41.2(4) . . ? OH3 Zn1 Zn2 138.8(4) 3_666 . ? OH1 Zn1 Zn2 95.6(4) 3_666 . ? OH1 Zn1 Zn2 84.4(4) . . ? Zn2 Zn1 Zn2 180.0 3_666 . ? OH2 Zn1 Pb1 42.1(4) 3_666 . ? OH2 Zn1 Pb1 137.9(4) . . ? OH3 Zn1 Pb1 86.9(4) . . ? OH3 Zn1 Pb1 93.1(4) 3_666 . ? OH1 Zn1 Pb1 139.3(4) 3_666 . ? OH1 Zn1 Pb1 40.7(4) . . ? Zn2 Zn1 Pb1 116.87(5) 3_666 . ? Zn2 Zn1 Pb1 63.13(5) . . ? OH2 Zn1 Pb1 137.9(4) 3_666 3_666 ? OH2 Zn1 Pb1 42.1(4) . 3_666 ? OH3 Zn1 Pb1 93.1(4) . 3_666 ? OH3 Zn1 Pb1 86.9(4) 3_666 3_666 ? OH1 Zn1 Pb1 40.7(4) 3_666 3_666 ? OH1 Zn1 Pb1 139.3(4) . 3_666 ? Zn2 Zn1 Pb1 63.13(5) 3_666 3_666 ? Zn2 Zn1 Pb1 116.87(5) . 3_666 ? Pb1 Zn1 Pb1 180.0 . 3_666 ? OH2 Zn1 Pb2 94.3(4) 3_666 3_666 ? OH2 Zn1 Pb2 85.7(4) . 3_666 ? OH3 Zn1 Pb2 139.5(4) . 3_666 ? OH3 Zn1 Pb2 40.5(4) 3_666 3_666 ? OH1 Zn1 Pb2 41.6(4) 3_666 3_666 ? OH1 Zn1 Pb2 138.4(4) . 3_666 ? Zn2 Zn1 Pb2 61.98(5) 3_666 3_666 ? Zn2 Zn1 Pb2 118.02(5) . 3_666 ? Pb1 Zn1 Pb2 115.93(2) . 3_666 ? Pb1 Zn1 Pb2 64.07(2) 3_666 3_666 ? OH2 Zn1 Pb2 85.7(4) 3_666 . ? OH2 Zn1 Pb2 94.3(4) . . ? OH3 Zn1 Pb2 40.5(4) . . ? OH3 Zn1 Pb2 139.5(4) 3_666 . ? OH1 Zn1 Pb2 138.4(4) 3_666 . ? OH1 Zn1 Pb2 41.6(4) . . ? Zn2 Zn1 Pb2 118.02(5) 3_666 . ? Zn2 Zn1 Pb2 61.98(5) . . ? Pb1 Zn1 Pb2 64.07(2) . . ? Pb1 Zn1 Pb2 115.93(2) 3_666 . ? Pb2 Zn1 Pb2 180.0 3_666 . ? OH2 Zn2 OH3 83.3(6) 3_666 . ? OH2 Zn2 OH5 106.5(6) 3_666 . ? OH3 Zn2 OH5 104.0(6) . . ? OH2 Zn2 OH7 168.8(6) 3_666 . ? OH3 Zn2 OH7 101.9(6) . . ? OH5 Zn2 OH7 82.1(6) . . ? OH2 Zn2 OH6 95.8(6) 3_666 . ? OH3 Zn2 OH6 173.8(6) . . ? OH5 Zn2 OH6 82.2(6) . . ? OH7 Zn2 OH6 77.9(5) . . ? OH2 Zn2 OH4 83.5(6) 3_666 . ? OH3 Zn2 OH4 82.1(6) . . ? OH5 Zn2 OH4 168.7(6) . . ? OH7 Zn2 OH4 87.4(6) . . ? OH6 Zn2 OH4 91.7(6) . . ? OH2 Zn2 Cu1 130.0(4) 3_666 1_655 ? OH3 Zn2 Cu1 136.9(4) . 1_655 ? OH5 Zn2 Cu1 92.5(4) . 1_655 ? OH7 Zn2 Cu1 40.7(4) . 1_655 ? OH6 Zn2 Cu1 40.6(4) . 1_655 ? OH4 Zn2 Cu1 76.7(4) . 1_655 ? OH2 Zn2 Zn1 41.8(4) 3_666 . ? OH3 Zn2 Zn1 42.3(4) . . ? OH5 Zn2 Zn1 104.1(4) . . ? OH7 Zn2 Zn1 144.2(4) . . ? OH6 Zn2 Zn1 137.6(4) . . ? OH4 Zn2 Zn1 86.9(4) . . ? Cu1 Zn2 Zn1 163.05(10) 1_655 . ? OH2 Zn2 Pb2 89.0(4) 3_666 . ? OH3 Zn2 Pb2 42.1(4) . . ? OH5 Zn2 Pb2 141.8(4) . . ? OH7 Zn2 Pb2 88.4(4) . . ? OH6 Zn2 Pb2 131.8(4) . . ? OH4 Zn2 Pb2 41.2(4) . . ? Cu1 Zn2 Pb2 104.00(8) 1_655 . ? Zn1 Zn2 Pb2 64.72(5) . . ? OH2 Zn2 Pb1 42.1(4) 3_666 . ? OH3 Zn2 Pb1 88.0(4) . . ? OH5 Zn2 Pb1 145.6(4) . . ? OH7 Zn2 Pb1 127.5(4) . . ? OH6 Zn2 Pb1 87.3(4) . . ? OH4 Zn2 Pb1 42.6(4) . . ? Cu1 Zn2 Pb1 100.51(7) 1_655 . ? Zn1 Zn2 Pb1 63.70(5) . . ? Pb2 Zn2 Pb1 65.12(5) . . ? OH2 Zn2 Pb3 96.1(4) 3_666 . ? OH3 Zn2 Pb3 143.8(4) . . ? OH5 Zn2 Pb3 41.4(4) . . ? OH7 Zn2 Pb3 85.6(4) . . ? OH6 Zn2 Pb3 42.4(4) . . ? OH4 Zn2 Pb3 133.9(4) . . ? Cu1 Zn2 Pb3 68.60(6) 1_655 . ? Zn1 Zn2 Pb3 122.51(8) . . ? Pb2 Zn2 Pb3 172.60(8) . . ? Pb1 Zn2 Pb3 115.57(8) . . ? OH2 Zn2 Pb4 147.1(4) 3_666 . ? OH3 Zn2 Pb4 98.2(4) . . ? OH5 Zn2 Pb4 41.0(4) . . ? OH7 Zn2 Pb4 42.6(4) . . ? OH6 Zn2 Pb4 85.9(4) . . ? OH4 Zn2 Pb4 129.4(4) . . ? Cu1 Zn2 Pb4 69.00(6) 1_655 . ? Zn1 Zn2 Pb4 126.42(8) . . ? Pb2 Zn2 Pb4 114.19(8) . . ? Pb1 Zn2 Pb4 169.27(8) . . ? Pb3 Zn2 Pb4 63.63(5) . . ? OH6 Cu1 OH6 180.0 3_666 1_455 ? OH6 Cu1 OH7 87.0(6) 3_666 3_666 ? OH6 Cu1 OH7 93.0(6) 1_455 3_666 ? OH6 Cu1 OH7 93.0(6) 3_666 1_455 ? OH6 Cu1 OH7 87.0(6) 1_455 1_455 ? OH7 Cu1 OH7 180.0 3_666 1_455 ? OH6 Cu1 Zn2 46.5(4) 3_666 3_666 ? OH6 Cu1 Zn2 133.5(4) 1_455 3_666 ? OH7 Cu1 Zn2 44.6(4) 3_666 3_666 ? OH7 Cu1 Zn2 135.4(4) 1_455 3_666 ? OH6 Cu1 Zn2 133.5(4) 3_666 1_455 ? OH6 Cu1 Zn2 46.5(4) 1_455 1_455 ? OH7 Cu1 Zn2 135.4(4) 3_666 1_455 ? OH7 Cu1 Zn2 44.6(4) 1_455 1_455 ? Zn2 Cu1 Zn2 180.0 3_666 1_455 ? OH6 Cu1 Pb3 144.1(5) 3_666 1_455 ? OH6 Cu1 Pb3 35.9(5) 1_455 1_455 ? OH7 Cu1 Pb3 97.4(4) 3_666 1_455 ? OH7 Cu1 Pb3 82.6(4) 1_455 1_455 ? Zn2 Cu1 Pb3 117.90(6) 3_666 1_455 ? Zn2 Cu1 Pb3 62.10(6) 1_455 1_455 ? OH6 Cu1 Pb3 35.9(5) 3_666 3_666 ? OH6 Cu1 Pb3 144.1(5) 1_455 3_666 ? OH7 Cu1 Pb3 82.6(4) 3_666 3_666 ? OH7 Cu1 Pb3 97.4(4) 1_455 3_666 ? Zn2 Cu1 Pb3 62.10(6) 3_666 3_666 ? Zn2 Cu1 Pb3 117.90(6) 1_455 3_666 ? Pb3 Cu1 Pb3 180.000(19) 1_455 3_666 ? OH6 Cu1 Pb4 96.5(4) 3_666 1_455 ? OH6 Cu1 Pb4 83.5(4) 1_455 1_455 ? OH7 Cu1 Pb4 143.8(4) 3_666 1_455 ? OH7 Cu1 Pb4 36.2(4) 1_455 1_455 ? Zn2 Cu1 Pb4 118.09(5) 3_666 1_455 ? Zn2 Cu1 Pb4 61.91(5) 1_455 1_455 ? Pb3 Cu1 Pb4 59.91(2) 1_455 1_455 ? Pb3 Cu1 Pb4 120.09(2) 3_666 1_455 ? OH6 Cu1 Pb4 83.5(4) 3_666 3_666 ? OH6 Cu1 Pb4 96.5(4) 1_455 3_666 ? OH7 Cu1 Pb4 36.2(4) 3_666 3_666 ? OH7 Cu1 Pb4 143.8(4) 1_455 3_666 ? Zn2 Cu1 Pb4 61.91(5) 3_666 3_666 ? Zn2 Cu1 Pb4 118.09(5) 1_455 3_666 ? Pb3 Cu1 Pb4 120.09(2) 1_455 3_666 ? Pb3 Cu1 Pb4 59.91(2) 3_666 3_666 ? Pb4 Cu1 Pb4 180.0 1_455 3_666 ? O12 S1 O11 108.6(14) . 1_556 ? O12 S1 O9 108.3(13) . . ? O11 S1 O9 111.6(12) 1_556 . ? O12 S1 O10 109.5(14) . . ? O11 S1 O10 109.6(12) 1_556 . ? O9 S1 O10 109.3(11) . . ? O12 S1 Pb1 136.4(11) . . ? O11 S1 Pb1 114.9(9) 1_556 . ? O9 S1 Pb1 58.6(7) . . ? O10 S1 Pb1 52.6(8) . . ? O13 S2 O15 113.6(12) 1_655 . ? O13 S2 O14 110.2(11) 1_655 . ? O15 S2 O14 108.5(10) . . ? O13 S2 S3 108.4(7) 1_655 1_556 ? O15 S2 S3 108.0(8) . 1_556 ? O14 S2 S3 107.9(8) . 1_556 ? S2 S3 Pb3 89.2(3) 1_554 2_755 ? S2 S3 Pb2 98.6(3) 1_554 4_575 ? Pb3 S3 Pb2 123.3(2) 2_755 4_575 ? S2 S3 Pb4 82.4(3) 1_554 . ? Pb3 S3 Pb4 163.1(2) 2_755 . ? Pb2 S3 Pb4 72.72(14) 4_575 . ? Zn1 OH1 Pb1 101.0(6) . . ? Zn1 OH1 Pb2 100.3(6) . . ? Pb1 OH1 Pb2 104.8(6) . . ? Zn2 OH2 Zn1 97.9(6) 3_666 . ? Zn2 OH2 Pb1 103.1(6) 3_666 3_666 ? Zn1 OH2 Pb1 101.9(6) . 3_666 ? Zn2 OH3 Zn1 96.5(6) . . ? Zn2 OH3 Pb2 101.7(6) . . ? Zn1 OH3 Pb2 103.8(6) . . ? Zn2 OH4 Pb2 99.1(5) . . ? Zn2 OH4 Pb1 98.2(5) . . ? Pb2 OH4 Pb1 105.7(6) . . ? Zn2 OH5 Pb4 103.5(6) . . ? Zn2 OH5 Pb3 103.0(6) . . ? Pb4 OH5 Pb3 102.3(6) . . ? Cu1 OH6 Zn2 92.9(6) 1_655 . ? Cu1 OH6 Pb3 115.5(7) 1_655 . ? Zn2 OH6 Pb3 99.8(6) . . ? Cu1 OH7 Zn2 94.7(6) 1_655 . ? Cu1 OH7 Pb4 115.2(7) 1_655 . ? Zn2 OH7 Pb4 101.0(6) . . ? Pb4 OH8 Pb3 105.0(6) . . ? S1 O9 Pb1 96.5(8) . . ? S1 O9 Pb3 121.7(10) . 4_566 ? Pb1 O9 Pb3 78.0(5) . 4_566 ? S1 O10 Pb4 140.4(10) . 1_556 ? S1 O10 Pb1 102.5(9) . . ? Pb4 O10 Pb1 107.7(7) 1_556 . ? S1 O11 Pb3 133.2(12) 1_554 . ? S1 O12 Pb4 150.4(15) . 3_666 ? S1 O12 Pb2 129.4(13) . 2_646 ? Pb4 O12 Pb2 80.0(5) 3_666 2_646 ? S2 O13 Pb3 103.3(8) 1_455 2_656 ? S2 O14 Pb2 119.5(10) . . ? S2 O15 Pb1 139.9(10) . . ? S2 O15 Pb4 108.6(9) . 1_556 ? Pb1 O15 Pb4 103.5(6) . 1_556 ? _refine_diff_density_max 3.633 _refine_diff_density_min -3.737 _refine_diff_density_rms 0.478 _shelx_res_file ; TITL P21c_Blueridgeite9b_a.res in P2(1)/c P21c_Blueridgeite9b_a.res created by SHELXL-2019/3 at 15:45:01 on 05-Aug-2024 REM Old TITL P21c_Blueridgeite9b in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.155, Rweak 0.022, Alpha 0.043 REM 0.561 for 150 systematic absences, Orientation as input REM Formula found by SHELXT: O7 Pb2 S2 Zn CELL 0.71073 12.1530 14.4758 11.0034 90.000 116.212 90.000 ZERR 2.000 0.0007 0.0007 0.0006 0.000 0.003 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC CU O PB S ZN UNIT 2 64 16 12 6 TEMP 23.000 L.S. 20 OMIT -1 6 11 OMIT -6 12 9 OMIT 6 3 8 OMIT -4 4 2 SIZE 0.013 0.024 0.033 CONN 6 2 PB1 PB2 PB4 CONN 7 2 PB3 DELU LIST 4 ACTA FMAP 2 PLAN 10 WGHT 0.012400 140.558105 EXTI 0.000027 FVAR 0.09698 PB1 3 0.777039 0.452498 0.784268 11.00000 0.02231 0.01960 = 0.01725 0.00185 0.00613 0.00269 PB2 3 0.708101 0.686060 0.624195 11.00000 0.03015 0.01648 = 0.02896 -0.00119 0.00091 0.00079 PB3 3 0.805314 0.307950 0.295250 11.00000 0.02118 0.01427 = 0.03179 -0.00034 0.00692 -0.00024 PB4 3 0.755633 0.544489 0.151905 11.00000 0.02284 0.01914 = 0.01859 0.00358 0.00700 0.00200 ZN1 5 0.500000 0.500000 0.500000 10.50000 0.01230 0.01951 = 0.01659 -0.00083 0.00657 0.00003 ZN2 5 0.736854 0.494163 0.454977 11.00000 0.01833 0.02446 = 0.01801 -0.00105 0.00855 -0.00321 CU1 1 0.000000 0.500000 0.500000 10.50000 0.01899 0.02245 = 0.02514 0.00203 0.00607 -0.00116 S1 4 0.593900 0.342499 0.912181 11.00000 0.03199 0.02209 = 0.01739 0.00626 0.00758 0.00225 S2 4 0.926143 0.668833 0.995660 11.00000 0.01647 0.01878 = 0.02139 0.00192 0.00520 0.00070 S3 4 0.964831 0.707826 0.186752 11.00000 0.04223 0.03335 = 0.02561 -0.01019 0.01623 -0.00750 OH1 2 0.622069 0.562583 0.697532 11.00000 0.01845 0.02076 = 0.02352 -0.00144 0.00159 0.00991 OH2 2 0.343607 0.583202 0.450909 11.00000 0.01996 0.02119 = 0.00469 0.00117 -0.00481 0.00800 OH3 2 0.602045 0.589280 0.435217 11.00000 0.01862 0.01991 = 0.02379 -0.00039 0.00341 -0.00048 OH4 2 0.833707 0.560266 0.657986 11.00000 0.02342 0.00547 = 0.02020 0.00161 0.00447 -0.00535 OH5 2 0.676500 0.439436 0.259449 11.00000 0.02647 0.01614 = 0.02163 -0.00086 0.01254 -0.00261 OH6 2 0.890216 0.399869 0.497793 11.00000 0.01936 0.01398 = 0.02713 0.00459 0.00961 -0.00207 OH7 2 0.851130 0.573003 0.394141 11.00000 0.02009 0.01186 = 0.01240 0.00938 0.00541 0.00163 OH8 2 0.896911 0.423940 0.222781 11.00000 0.03291 0.01359 = 0.03634 -0.00317 0.02213 0.00044 O9 2 0.598073 0.309982 0.786649 11.00000 0.06820 0.04022 = 0.03163 -0.00868 0.02053 -0.00143 O10 2 0.649143 0.437538 0.947285 11.00000 0.08956 0.03169 = 0.01912 -0.00127 0.02052 -0.02232 O11 2 0.659047 0.280471 0.024819 11.00000 0.05087 O12 2 0.467646 0.346260 0.887990 11.00000 0.03065 0.08379 = 0.07846 -0.01637 0.01412 0.00642 O13 2 0.036612 0.679265 0.976326 11.00000 0.02549 0.05986 = 0.01329 0.00558 0.00554 0.00244 O14 2 0.827133 0.730588 0.900601 11.00000 0.03574 0.02756 = 0.02874 -0.00182 -0.00522 0.00475 O15 2 0.879280 0.574027 0.976495 11.00000 0.04817 0.02125 = 0.01759 -0.00026 -0.00066 -0.00494 OW1 2 0.454242 0.161492 0.641932 11.00000 0.04151 REM REM D:/New Minerals/Blueridgeite/blueridgeite new refinement/work/P21c_Blu= REM =eridgeite9b_a.hkl REM HKLF 4 REM P21c_Blueridgeite9b_a.res in P2(1)/c REM wR2 = 0.1107, GooF = S = 1.066, Restrained GooF = 1.054 for all data REM R1 = 0.0686 for 2510 Fo > 4sig(Fo) and 0.1024 for all 3397 data REM 220 parameters refined using 98 restraints END WGHT 0.0124 140.5524 REM Highest difference peak 3.633, deepest hole -3.737, 1-sigma level 0.478 Q1 1 0.4811 0.1116 -0.3270 11.00000 0.05 3.63 Q2 1 0.7771 0.6685 0.7191 11.00000 0.05 2.36 Q3 1 0.6970 0.3585 0.0032 11.00000 0.05 2.13 Q4 1 0.8436 0.6547 0.8187 11.00000 0.05 1.83 Q5 1 0.6251 0.6926 0.5928 11.00000 0.05 1.81 Q6 1 0.7384 0.3496 0.2152 11.00000 0.05 1.80 Q7 1 0.6989 0.5146 0.0708 11.00000 0.05 1.77 Q8 1 0.8213 0.5647 0.4596 11.00000 0.05 1.75 Q9 1 0.8018 0.5539 0.2693 11.00000 0.05 1.71 Q10 1 0.6950 0.6113 0.6086 11.00000 0.05 1.66 ; _shelx_res_checksum 4574 _shelx_hkl_file ; 0 0 1 1.80 3.20 0 0 1 -0.90 2.80 0 0 1 -1.60 3.50 0 0 -1 0.90 2.60 0 0 -1 1.40 4.00 0 0 -1 -0.50 2.80 0 0 -1 -2.80 4.90 0 0 2 832.62 34.60 0 0 2 852.71 37.80 0 0 2 834.12 34.40 0 0 2 899.51 40.50 0 0 -2 827.42 39.00 0 0 -2 852.41 34.40 0 0 -2 839.42 37.70 0 0 -2 825.92 34.60 0 0 -3 0.00 6.40 0 0 -3 3.80 8.90 0 0 -3 3.10 7.60 0 0 -3 -4.90 11.50 0 0 3 0.70 7.90 0 0 3 11.00 10.00 0 0 3 -8.60 10.00 0 0 4 21.30 9.70 0 0 -4 17.80 8.40 0 0 -4 5.50 9.10 0 0 -4 3.20 13.30 0 0 4 -20.80 10.90 0 0 4 14.90 8.30 0 0 5 -0.10 11.50 0 0 -5 4.90 9.90 0 0 -5 -5.90 13.80 0 0 5 9.20 9.20 0 0 -6 441.96 29.00 0 0 6 390.56 36.40 0 0 6 425.66 28.90 0 0 -6 417.66 37.90 0 0 7 -1.40 10.50 0 0 -7 0.30 9.80 0 0 -7 -8.60 17.00 0 0 7 2.90 16.60 0 0 8 53.99 17.30 0 0 -8 61.09 15.40 0 0 8 98.59 26.50 0 0 -8 83.79 29.80 0 0 9 9.90 15.20 0 0 -9 -2.20 28.60 0 0 10 98.79 31.80 0 0 -10 54.89 38.70 0 0 11 -5.70 18.20 0 0 12 161.18 40.90 0 0 -12 253.07 67.89 0 1 -1 63.69 9.20 0 1 1 57.99 7.00 0 1 -1 58.89 7.30 0 1 1 44.70 6.90 0 1 1 61.79 7.60 0 -1 1 61.79 8.50 0 -1 -1 40.30 6.90 0 -1 -1 56.39 8.50 0 -1 1 41.30 6.60 0 -1 -1 55.89 7.30 0 1 2 2886.21 104.59 0 1 2 2774.72 105.59 0 1 2 3011.70 106.09 0 1 -2 2893.91 108.99 0 1 2 2903.61 104.59 0 1 -2 2794.72 107.49 0 1 -2 2823.42 100.69 0 1 -2 2843.52 100.79 0 -1 -2 2850.21 104.49 0 -1 -2 2896.61 106.69 0 -1 2 2596.74 105.99 0 -1 -2 2842.62 104.59 0 -1 2 2753.22 107.39 0 -1 -2 2894.71 105.79 0 -1 2 2766.42 100.69 0 -1 2 2760.42 100.89 0 1 -3 1466.85 56.69 0 1 3 1468.75 59.99 0 1 -3 1440.66 65.19 0 1 3 1564.74 60.59 0 1 -3 1317.77 62.39 0 1 -3 1427.16 56.19 0 1 3 1590.74 63.59 0 1 3 1520.15 63.79 0 -1 -3 1506.85 60.39 0 -1 3 1432.56 56.59 0 -1 -3 1549.24 60.79 0 -1 3 1348.27 66.49 0 -1 3 1416.66 63.89 0 -1 3 1441.66 56.79 0 -1 -3 1524.65 64.59 0 -1 -3 1556.44 63.39 0 1 4 1493.95 63.59 0 1 4 1390.26 58.79 0 1 -4 1352.26 54.59 0 1 -4 1314.27 64.59 0 1 4 1381.96 63.79 0 -1 4 1274.97 54.19 0 -1 -4 1248.48 57.39 0 -1 4 1325.87 54.79 0 -1 -4 1356.76 58.59 0 -1 -4 1393.76 64.39 0 -1 4 1271.67 62.99 0 1 5 157.78 23.70 0 1 -5 122.29 13.40 0 1 -5 113.29 25.90 0 1 5 148.09 20.30 0 1 -5 140.69 16.00 0 -1 -5 114.69 23.40 0 -1 5 113.49 14.10 0 -1 5 151.58 17.80 0 -1 -5 134.49 19.90 0 -1 5 174.58 26.40 0 1 -6 10.20 16.70 0 1 6 33.20 12.80 0 1 -6 15.70 10.10 0 1 6 24.50 15.30 0 -1 6 12.30 14.80 0 -1 6 11.70 10.20 0 -1 -6 21.20 12.80 0 -1 -6 11.60 16.80 0 1 -7 18.90 10.40 0 1 7 4.30 11.90 0 1 -7 20.40 19.50 0 1 7 7.80 16.20 0 -1 7 17.80 11.50 0 -1 -7 27.30 21.00 0 -1 7 18.20 17.20 0 -1 -7 19.90 13.30 0 1 8 157.48 31.80 0 1 -8 237.48 21.50 0 1 -8 231.08 42.50 0 1 8 218.78 30.10 0 -1 -8 185.58 24.60 0 -1 -8 182.98 38.70 0 -1 8 193.48 40.70 0 -1 8 232.78 38.10 0 1 9 -23.30 13.40 0 1 9 -19.30 19.40 0 -1 -9 15.00 26.50 0 -1 9 18.30 20.60 0 -1 -9 1.50 12.70 0 1 -10 121.89 44.90 0 1 10 127.89 32.30 0 -1 -10 150.98 45.10 0 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14.50 26.70 -10 -4 4 26.60 24.00 -10 -4 4 51.19 26.20 10 -4 -4 -13.30 25.10 -10 4 3 -24.40 29.30 -10 4 3 25.50 43.20 10 4 -3 16.50 23.20 10 4 -3 11.70 12.20 -10 -4 3 -1.60 17.80 -10 -4 3 30.70 22.50 10 -4 -3 22.30 24.00 10 -4 -3 24.00 27.10 -10 4 2 -5.00 28.50 10 4 -2 -1.90 44.40 10 -4 -2 0.10 23.80 -10 -4 2 -1.70 21.20 10 -4 -2 2.00 24.80 -10 -4 2 11.60 24.40 10 4 -1 82.59 33.50 10 -4 -1 154.58 46.30 10 -4 -1 105.79 36.60 -10 -4 1 81.89 31.90 10 -4 -1 84.79 38.00 10 4 0 26.10 25.00 -10 4 0 -5.50 31.60 -10 -4 0 -3.90 25.30 10 -4 0 -20.10 18.80 10 -4 0 16.90 32.40 10 -4 0 3.50 27.50 10 4 1 74.39 35.30 -10 4 -1 127.99 48.80 10 -4 1 88.89 40.50 10 -4 1 107.59 37.30 10 -4 1 34.30 28.00 -10 -4 -1 63.49 32.70 -10 4 -2 9.00 33.40 10 4 2 22.10 29.10 -10 4 -2 1.40 36.10 10 -4 2 25.60 25.20 10 -4 2 -2.40 29.70 -10 -4 -2 43.10 29.00 -10 4 -3 186.78 51.69 10 4 3 125.19 38.50 -10 4 -3 150.88 54.19 10 -4 3 118.09 42.80 -10 -4 -3 136.99 42.80 10 -4 3 88.89 36.20 10 4 4 130.69 43.20 -10 4 -4 267.77 60.19 -10 4 -4 231.38 65.99 10 -4 4 42.90 32.80 -10 -4 -4 122.09 43.50 10 -4 4 106.69 41.40 -10 5 12 252.67 52.89 -10 5 12 171.38 46.30 10 5 -12 528.05 106.89 10 -5 -12 354.26 83.49 10 -5 -12 360.46 69.09 -10 -5 12 279.07 58.09 -10 5 11 22.20 33.30 10 5 -11 28.50 53.39 10 -5 -11 -23.80 37.30 -10 -5 11 -5.20 27.30 10 -5 -11 -4.40 30.00 10 -5 -11 -33.00 35.30 10 5 -10 284.77 77.79 -10 5 10 50.49 36.20 -10 -5 10 124.99 38.00 10 -5 -10 72.09 39.60 10 -5 -10 96.89 37.50 10 -5 -10 132.59 53.89 10 5 -9 381.96 72.19 -10 5 9 271.57 56.79 10 -5 -9 279.37 59.39 -10 -5 9 279.27 51.09 10 -5 -9 205.88 48.90 -10 5 8 2.20 30.00 -10 5 8 32.70 40.80 10 5 -8 18.80 32.80 -10 -5 8 39.00 22.30 -10 -5 8 45.50 23.30 10 -5 -8 91.99 40.80 10 -5 -8 38.50 37.60 10 5 -7 -26.30 22.60 -10 5 7 57.29 45.30 -10 5 7 0.60 32.00 10 5 -7 14.20 20.30 -10 -5 7 12.00 18.10 10 -5 -7 -6.10 26.80 -10 -5 7 -5.30 18.30 10 -5 -7 22.70 31.00 10 5 -6 257.37 44.20 -10 5 6 197.88 57.09 10 5 -6 298.17 46.60 -10 5 6 209.98 48.30 10 -5 -6 145.39 40.70 10 -5 -6 227.98 49.40 -10 -5 6 291.87 43.30 -10 5 5 -41.10 34.80 -10 5 5 0.20 28.00 10 5 -5 14.20 22.10 10 5 -5 20.80 15.30 -10 -5 5 60.19 29.30 -10 -5 5 -10.80 20.70 10 -5 -5 25.80 28.90 10 -5 -5 23.20 29.40 10 5 -4 113.59 32.50 -10 5 4 21.60 28.50 10 5 -4 25.80 15.80 10 -5 -4 20.70 33.50 -10 -5 4 11.80 21.70 10 -5 -4 15.90 29.30 -10 -5 4 57.69 25.70 -10 5 3 90.49 39.10 10 5 -3 55.89 29.70 10 -5 -3 82.99 28.50 -10 -5 3 116.59 33.90 10 -5 -3 150.28 45.10 -10 5 2 77.09 36.20 -10 5 2 12.50 32.50 10 5 -2 74.39 28.90 10 -5 -2 10.80 29.00 10 -5 -2 27.10 29.50 -10 -5 2 20.90 26.10 10 5 -1 96.19 30.90 -10 5 1 171.88 48.30 10 -5 -1 153.68 40.70 10 -5 -1 101.69 38.10 -10 -5 1 88.79 31.70 10 5 0 57.49 29.40 -10 5 0 25.40 35.90 10 -5 0 45.60 29.50 10 -5 0 36.40 31.90 -10 -5 0 2.10 26.50 10 -5 0 49.60 37.30 10 5 1 185.78 44.70 -10 5 -1 254.27 59.99 10 -5 1 151.88 38.10 -10 -5 -1 144.09 43.00 10 -5 1 219.48 50.49 10 -5 1 136.69 45.20 10 5 2 737.63 67.59 -10 5 -2 683.83 79.79 10 -5 2 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