data_evanichite _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common evanichite _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Cl Cr2.88 F Fe0.12 O19 Pb6 S' _chemical_formula_weight 1790.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 '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' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 143 _space_group_name_H-M_alt 'P 3' _space_group_name_Hall 'P 3' _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' '-y, x-y, z' '-x+y, -x, z' _cell_length_a 7.7651(14) _cell_length_b 7.7651(14) _cell_length_c 9.6199(17) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 502.3(2) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1699 _cell_measurement_theta_min 3.028 _cell_measurement_theta_max 32.662 _exptl_crystal_description Prismatic _exptl_crystal_colour Brown _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 5.917 _exptl_crystal_F_000 758 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 51.983 _shelx_estimated_absorpt_T_min 0.230 _shelx_estimated_absorpt_T_max 0.305 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2 _exptl_absorpt_correction_T_max 0.3 _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type Bruker-APEX2 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4886 _diffrn_reflns_av_unetI/netI 0.0463 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.029 _diffrn_reflns_theta_max 33.025 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.795 _diffrn_reflns_point_group_measured_fraction_full 0.880 _reflns_number_total 2015 _reflns_number_gt 1818 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.592 _reflns_Friedel_fraction_max 0.591 _reflns_Friedel_fraction_full 0.763 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0054P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.00262(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Flack x determined using 603 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.010(13) _chemical_absolute_configuration ? _refine_ls_number_reflns 2015 _refine_ls_number_parameters 96 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0447 _refine_ls_wR_factor_gt 0.0435 _refine_ls_goodness_of_fit_ref 0.970 _refine_ls_restrained_S_all 0.969 _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 0.65678(10) 0.04043(8) 0.94629(3) 0.01361(13) Uani 1 1 d . . . . . Pb2 Pb -0.03880(8) 0.32162(10) 0.49937(4) 0.01314(13) Uani 1 1 d . . . . . MCR Cr -0.333333 0.333333 0.2291(6) 0.0062(4) Uani 0.8800(1) 3 d S T P . . MFE Cr -0.333333 0.333333 0.2291(6) 0.0062(4) Uani 0.1200(1) 3 d S T P . . Cr1 Cr 0.333333 0.666667 0.7279(5) 0.0101(8) Uani 1 3 d S T P . . Cr2 Cr 0.000000 0.000000 0.7343(5) 0.0106(9) Uani 1 3 d S T P . . S S 0.333333 0.666667 0.2119(4) 0.0088(8) Uani 1 3 d S T P . . O1 O 0.333333 0.666667 0.556(2) 0.017(4) Uani 1 3 d S T P . . O2 O 0.3667(16) 0.8851(14) 0.7854(12) 0.015(2) Uani 1 1 d . . . . . O3 O 0.000000 0.000000 0.9044(18) 0.017(4) Uani 1 3 d S T P . . O4 O 0.8190(16) 1.0324(17) 0.6789(12) 0.019(2) Uani 1 1 d . . . . . O5 O 0.333333 0.666667 0.0573(17) 0.020(4) Uani 1 3 d S T P . . O6 O 0.2120(11) 0.4596(10) 0.2608(8) 0.0147(16) Uani 1 1 d . . . . . O7 O -0.1304(15) 0.3372(15) 0.1012(12) 0.012(2) Uani 1 1 d . . . . . O8 O -0.3288(15) 0.1354(14) 0.3590(11) 0.011(2) Uani 1 1 d . . . . . O9 O 0.666667 0.333333 0.8627(19) 0.011(3) Uani 1 3 d S T P . . F F -0.333333 0.333333 0.5989(16) 0.016(3) Uani 1 3 d S T P . . Cl Cl 0.000000 0.000000 0.3549(7) 0.0188(12) Uani 1 3 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb1 0.0146(3) 0.0143(3) 0.0141(3) -0.0029(2) -0.0012(2) 0.0089(2) Pb2 0.0115(3) 0.0135(3) 0.0138(3) 0.0005(2) -0.0024(2) 0.0058(2) MCR 0.0067(6) 0.0067(6) 0.0052(10) 0.000 0.000 0.0033(3) MFE 0.0067(6) 0.0067(6) 0.0052(10) 0.000 0.000 0.0033(3) Cr1 0.0113(12) 0.0113(12) 0.0076(19) 0.000 0.000 0.0056(6) Cr2 0.0097(12) 0.0097(12) 0.012(2) 0.000 0.000 0.0048(6) S 0.0081(12) 0.0081(12) 0.010(2) 0.000 0.000 0.0040(6) O1 0.012(5) 0.012(5) 0.028(12) 0.000 0.000 0.006(3) O2 0.016(5) 0.008(4) 0.017(6) -0.003(4) -0.002(4) 0.004(4) O3 0.024(6) 0.024(6) 0.004(9) 0.000 0.000 0.012(3) O4 0.014(5) 0.019(5) 0.021(6) 0.006(5) 0.002(4) 0.006(4) O5 0.024(6) 0.024(6) 0.012(9) 0.000 0.000 0.012(3) O6 0.012(4) 0.006(3) 0.020(4) 0.000(3) -0.006(3) 0.000(3) O7 0.009(5) 0.013(5) 0.010(6) -0.002(4) 0.002(4) 0.003(4) O8 0.012(5) 0.013(5) 0.009(6) -0.002(4) -0.004(4) 0.007(4) O9 0.013(5) 0.013(5) 0.007(9) 0.000 0.000 0.007(2) F 0.019(5) 0.019(5) 0.010(8) 0.000 0.000 0.009(2) Cl 0.0153(15) 0.0153(15) 0.026(4) 0.000 0.000 0.0076(8) _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 O9 2.377(6) . ? Pb1 O7 2.428(11) 3_556 ? Pb1 O2 2.491(11) 1_545 ? Pb1 O7 2.541(11) 1_656 ? Pb1 O3 2.864(3) 1_655 ? Pb1 O4 2.879(11) 1_545 ? Pb1 O5 2.930(6) 1_546 ? Pb1 O2 3.186(11) 3 ? Pb2 O8 2.393(10) . ? Pb2 F 2.523(6) . ? Pb2 O8 2.530(11) 2_565 ? Pb2 O4 2.601(11) 1_445 ? Pb2 O1 2.843(4) . ? Pb2 O6 2.850(8) . ? Pb2 Cl 3.002(3) . ? Pb2 O2 3.010(11) 2_665 ? Pb2 O4 3.185(12) 3_565 ? MCR O7 1.987(10) . ? MCR O7 1.987(10) 3_455 ? MCR O7 1.987(10) 2_565 ? MCR O8 1.995(11) 3_455 ? MCR O8 1.995(11) . ? MCR O8 1.995(11) 2_565 ? Cr1 O1 1.65(2) . ? Cr1 O2 1.677(10) 2_665 ? Cr1 O2 1.677(10) 3_565 ? Cr1 O2 1.677(10) . ? Cr2 O4 1.636(11) 2_655 ? Cr2 O4 1.636(11) 3_565 ? Cr2 O4 1.636(11) 1_445 ? Cr2 O3 1.636(18) . ? S O6 1.476(7) . ? S O6 1.476(7) 3_565 ? S O6 1.476(7) 2_665 ? S O5 1.487(16) . ? 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 O9 Pb1 O7 70.6(4) . 3_556 ? O9 Pb1 O2 80.9(3) . 1_545 ? O7 Pb1 O2 89.4(3) 3_556 1_545 ? O9 Pb1 O7 68.6(4) . 1_656 ? O7 Pb1 O7 65.9(5) 3_556 1_656 ? O2 Pb1 O7 145.5(3) 1_545 1_656 ? O9 Pb1 O3 118.1(2) . 1_655 ? O7 Pb1 O3 148.0(4) 3_556 1_655 ? O2 Pb1 O3 121.7(4) 1_545 1_655 ? O7 Pb1 O3 87.9(3) 1_656 1_655 ? O9 Pb1 O4 85.0(5) . 1_545 ? O7 Pb1 O4 152.8(3) 3_556 1_545 ? O2 Pb1 O4 74.6(4) 1_545 1_545 ? O7 Pb1 O4 116.8(3) 1_656 1_545 ? O3 Pb1 O4 55.3(4) 1_655 1_545 ? O9 Pb1 O5 132.28(10) . 1_546 ? O7 Pb1 O5 73.7(3) 3_556 1_546 ? O2 Pb1 O5 68.1(3) 1_545 1_546 ? O7 Pb1 O5 122.1(4) 1_656 1_546 ? O3 Pb1 O5 109.06(12) 1_655 1_546 ? O4 Pb1 O5 118.2(4) 1_545 1_546 ? O9 Pb1 O2 128.2(4) . 3 ? O7 Pb1 O2 129.2(3) 3_556 3 ? O2 Pb1 O2 56.2(4) 1_545 3 ? O7 Pb1 O2 158.3(3) 1_656 3 ? O3 Pb1 O2 72.2(2) 1_655 3 ? O4 Pb1 O2 58.6(2) 1_545 3 ? O5 Pb1 O2 59.8(3) 1_546 3 ? O8 Pb2 F 68.9(4) . . ? O8 Pb2 O8 66.3(5) . 2_565 ? F Pb2 O8 66.8(3) . 2_565 ? O8 Pb2 O4 89.3(4) . 1_445 ? F Pb2 O4 77.2(3) . 1_445 ? O8 Pb2 O4 141.7(3) 2_565 1_445 ? O8 Pb2 O1 152.1(4) . . ? F Pb2 O1 113.9(2) . . ? O8 Pb2 O1 88.8(3) 2_565 . ? O4 Pb2 O1 118.6(4) 1_445 . ? O8 Pb2 O6 91.9(3) . . ? F Pb2 O6 138.9(3) . . ? O8 Pb2 O6 72.2(3) 2_565 . ? O4 Pb2 O6 140.8(3) 1_445 . ? O1 Pb2 O6 67.6(4) . . ? O8 Pb2 Cl 72.0(2) . . ? F Pb2 Cl 132.50(10) . . ? O8 Pb2 Cl 119.1(3) 2_565 . ? O4 Pb2 Cl 76.4(3) 1_445 . ? O1 Pb2 Cl 113.30(17) . . ? O6 Pb2 Cl 66.79(17) . . ? O8 Pb2 O2 145.5(3) . 2_665 ? F Pb2 O2 79.5(4) . 2_665 ? O8 Pb2 O2 113.8(3) 2_565 2_665 ? O4 Pb2 O2 70.1(4) 1_445 2_665 ? O1 Pb2 O2 55.2(5) . 2_665 ? O6 Pb2 O2 121.7(2) . 2_665 ? Cl Pb2 O2 125.6(2) . 2_665 ? O8 Pb2 O4 130.7(3) . 3_565 ? F Pb2 O4 122.0(4) . 3_565 ? O8 Pb2 O4 161.8(3) 2_565 3_565 ? O4 Pb2 O4 54.0(4) 1_445 3_565 ? O1 Pb2 O4 73.1(3) . 3_565 ? O6 Pb2 O4 98.3(2) . 3_565 ? Cl Pb2 O4 68.4(2) . 3_565 ? O2 Pb2 O4 57.4(2) 2_665 3_565 ? O7 MCR O7 85.7(5) . 3_455 ? O7 MCR O7 85.7(5) . 2_565 ? O7 MCR O7 85.7(5) 3_455 2_565 ? O7 MCR O8 179.4(6) . 3_455 ? O7 MCR O8 94.6(4) 3_455 3_455 ? O7 MCR O8 94.8(4) 2_565 3_455 ? O7 MCR O8 94.6(4) . . ? O7 MCR O8 94.8(4) 3_455 . ? O7 MCR O8 179.4(6) 2_565 . ? O8 MCR O8 84.9(5) 3_455 . ? O7 MCR O8 94.8(4) . 2_565 ? O7 MCR O8 179.4(6) 3_455 2_565 ? O7 MCR O8 94.6(4) 2_565 2_565 ? O8 MCR O8 84.9(5) 3_455 2_565 ? O8 MCR O8 84.9(5) . 2_565 ? O7 MCR Pb2 86.4(3) . . ? O7 MCR Pb2 134.4(3) 3_455 . ? O7 MCR Pb2 138.2(3) 2_565 . ? O8 MCR Pb2 93.1(3) 3_455 . ? O8 MCR Pb2 41.4(3) . . ? O8 MCR Pb2 45.4(3) 2_565 . ? O7 MCR Pb2 134.4(3) . 2_565 ? O7 MCR Pb2 138.2(3) 3_455 2_565 ? O7 MCR Pb2 86.4(3) 2_565 2_565 ? O8 MCR Pb2 45.4(3) 3_455 2_565 ? O8 MCR Pb2 93.1(3) . 2_565 ? O8 MCR Pb2 41.4(3) 2_565 2_565 ? Pb2 MCR Pb2 70.69(10) . 2_565 ? O7 MCR Pb2 138.2(3) . 3_455 ? O7 MCR Pb2 86.4(3) 3_455 3_455 ? O7 MCR Pb2 134.4(3) 2_565 3_455 ? O8 MCR Pb2 41.4(3) 3_455 3_455 ? O8 MCR Pb2 45.4(3) . 3_455 ? O8 MCR Pb2 93.1(3) 2_565 3_455 ? Pb2 MCR Pb2 70.69(10) . 3_455 ? Pb2 MCR Pb2 70.69(10) 2_565 3_455 ? O7 MCR Pb1 45.0(3) . 1_454 ? O7 MCR Pb1 41.6(3) 3_455 1_454 ? O7 MCR Pb1 91.2(3) 2_565 1_454 ? O8 MCR Pb1 135.2(3) 3_455 1_454 ? O8 MCR Pb1 89.4(3) . 1_454 ? O8 MCR Pb1 138.8(3) 2_565 1_454 ? Pb2 MCR Pb1 111.172(19) . 1_454 ? Pb2 MCR Pb1 177.51(12) 2_565 1_454 ? Pb2 MCR Pb1 111.355(19) 3_455 1_454 ? O7 MCR Pb1 41.6(3) . 2_554 ? O7 MCR Pb1 91.2(3) 3_455 2_554 ? O7 MCR Pb1 45.0(3) 2_565 2_554 ? O8 MCR Pb1 138.8(3) 3_455 2_554 ? O8 MCR Pb1 135.2(3) . 2_554 ? O8 MCR Pb1 89.4(3) 2_565 2_554 ? Pb2 MCR Pb1 111.355(19) . 2_554 ? Pb2 MCR Pb1 111.172(19) 2_565 2_554 ? Pb2 MCR Pb1 177.51(12) 3_455 2_554 ? Pb1 MCR Pb1 66.74(9) 1_454 2_554 ? O7 MCR Pb1 91.2(3) . 3_564 ? O7 MCR Pb1 45.0(3) 3_455 3_564 ? O7 MCR Pb1 41.6(3) 2_565 3_564 ? O8 MCR Pb1 89.4(3) 3_455 3_564 ? O8 MCR Pb1 138.8(3) . 3_564 ? O8 MCR Pb1 135.2(3) 2_565 3_564 ? Pb2 MCR Pb1 177.51(12) . 3_564 ? Pb2 MCR Pb1 111.355(19) 2_565 3_564 ? Pb2 MCR Pb1 111.172(19) 3_455 3_564 ? Pb1 MCR Pb1 66.74(9) 1_454 3_564 ? Pb1 MCR Pb1 66.74(9) 2_554 3_564 ? O1 Cr1 O2 109.3(4) . 2_665 ? O1 Cr1 O2 109.3(4) . 3_565 ? O2 Cr1 O2 109.7(4) 2_665 3_565 ? O1 Cr1 O2 109.3(4) . . ? O2 Cr1 O2 109.7(4) 2_665 . ? O2 Cr1 O2 109.7(4) 3_565 . ? O1 Cr1 Pb1 127.60(6) . 1_565 ? O2 Cr1 Pb1 121.3(4) 2_665 1_565 ? O2 Cr1 Pb1 67.0(4) 3_565 1_565 ? O2 Cr1 Pb1 42.9(4) . 1_565 ? O1 Cr1 Pb1 127.60(6) . 2 ? O2 Cr1 Pb1 42.9(4) 2_665 2 ? O2 Cr1 Pb1 121.3(4) 3_565 2 ? O2 Cr1 Pb1 67.0(4) . 2 ? Pb1 Cr1 Pb1 86.65(9) 1_565 2 ? O1 Cr1 Pb1 127.60(6) . 3_665 ? O2 Cr1 Pb1 67.0(4) 2_665 3_665 ? O2 Cr1 Pb1 42.9(4) 3_565 3_665 ? O2 Cr1 Pb1 121.3(4) . 3_665 ? Pb1 Cr1 Pb1 86.65(9) 1_565 3_665 ? Pb1 Cr1 Pb1 86.65(9) 2 3_665 ? O1 Cr1 Pb2 51.77(6) . . ? O2 Cr1 Pb2 57.7(4) 2_665 . ? O2 Cr1 Pb2 121.6(4) 3_565 . ? O2 Cr1 Pb2 128.6(4) . . ? Pb1 Cr1 Pb2 171.410(17) 1_565 . ? Pb1 Cr1 Pb2 88.304(15) 2 . ? Pb1 Cr1 Pb2 100.00(2) 3_665 . ? O1 Cr1 Pb2 51.77(6) . 3_565 ? O2 Cr1 Pb2 121.6(4) 2_665 3_565 ? O2 Cr1 Pb2 128.6(4) 3_565 3_565 ? O2 Cr1 Pb2 57.7(4) . 3_565 ? Pb1 Cr1 Pb2 88.304(14) 1_565 3_565 ? Pb1 Cr1 Pb2 100.00(2) 2 3_565 ? Pb1 Cr1 Pb2 171.410(17) 3_665 3_565 ? Pb2 Cr1 Pb2 85.73(9) . 3_565 ? O1 Cr1 Pb2 51.77(6) . 2_665 ? O2 Cr1 Pb2 128.6(4) 2_665 2_665 ? O2 Cr1 Pb2 57.7(4) 3_565 2_665 ? O2 Cr1 Pb2 121.6(4) . 2_665 ? Pb1 Cr1 Pb2 100.00(2) 1_565 2_665 ? Pb1 Cr1 Pb2 171.410(17) 2 2_665 ? Pb1 Cr1 Pb2 88.304(14) 3_665 2_665 ? Pb2 Cr1 Pb2 85.73(9) . 2_665 ? Pb2 Cr1 Pb2 85.73(9) 3_565 2_665 ? O4 Cr2 O4 109.9(4) 2_655 3_565 ? O4 Cr2 O4 109.9(4) 2_655 1_445 ? O4 Cr2 O4 109.9(4) 3_565 1_445 ? O4 Cr2 O3 109.0(4) 2_655 . ? O4 Cr2 O3 109.0(4) 3_565 . ? O4 Cr2 O3 109.0(4) 1_445 . ? O4 Cr2 Pb2 44.8(4) 2_655 2 ? O4 Cr2 Pb2 119.3(5) 3_565 2 ? O4 Cr2 Pb2 65.6(4) 1_445 2 ? O3 Cr2 Pb2 130.35(6) . 2 ? O4 Cr2 Pb2 65.6(4) 2_655 3 ? O4 Cr2 Pb2 44.8(4) 3_565 3 ? O4 Cr2 Pb2 119.3(5) 1_445 3 ? O3 Cr2 Pb2 130.35(6) . 3 ? Pb2 Cr2 Pb2 82.60(9) 2 3 ? O4 Cr2 Pb2 119.3(5) 2_655 . ? O4 Cr2 Pb2 65.6(4) 3_565 . ? O4 Cr2 Pb2 44.8(4) 1_445 . ? O3 Cr2 Pb2 130.35(6) . . ? Pb2 Cr2 Pb2 82.60(9) 2 . ? Pb2 Cr2 Pb2 82.60(9) 3 . ? O4 Cr2 Pb1 127.1(4) 2_655 3_665 ? O4 Cr2 Pb1 54.8(4) 3_565 3_665 ? O4 Cr2 Pb1 122.9(4) 1_445 3_665 ? O3 Cr2 Pb1 54.28(6) . 3_665 ? Pb2 Cr2 Pb1 170.10(6) 2 3_665 ? Pb2 Cr2 Pb1 88.340(15) 3 3_665 ? Pb2 Cr2 Pb1 100.25(2) . 3_665 ? O4 Cr2 Pb1 122.9(4) 2_655 1_455 ? O4 Cr2 Pb1 127.1(4) 3_565 1_455 ? O4 Cr2 Pb1 54.8(4) 1_445 1_455 ? O3 Cr2 Pb1 54.28(6) . 1_455 ? Pb2 Cr2 Pb1 100.25(2) 2 1_455 ? Pb2 Cr2 Pb1 170.10(6) 3 1_455 ? Pb2 Cr2 Pb1 88.340(15) . 1_455 ? Pb1 Cr2 Pb1 89.35(9) 3_665 1_455 ? O4 Cr2 Pb1 54.8(4) 2_655 2_545 ? O4 Cr2 Pb1 122.9(4) 3_565 2_545 ? O4 Cr2 Pb1 127.1(4) 1_445 2_545 ? O3 Cr2 Pb1 54.28(6) . 2_545 ? Pb2 Cr2 Pb1 88.340(15) 2 2_545 ? Pb2 Cr2 Pb1 100.25(2) 3 2_545 ? Pb2 Cr2 Pb1 170.10(6) . 2_545 ? Pb1 Cr2 Pb1 89.35(9) 3_665 2_545 ? Pb1 Cr2 Pb1 89.35(9) 1_455 2_545 ? O6 S O6 110.4(3) . 3_565 ? O6 S O6 110.4(3) . 2_665 ? O6 S O6 110.4(3) 3_565 2_665 ? O6 S O5 108.6(3) . . ? O6 S O5 108.6(3) 3_565 . ? O6 S O5 108.6(3) 2_665 . ? Cr1 O1 Pb2 101.1(4) . . ? Cr1 O1 Pb2 101.1(4) . 3_565 ? Pb2 O1 Pb2 116.4(2) . 3_565 ? Cr1 O1 Pb2 101.1(4) . 2_665 ? Pb2 O1 Pb2 116.4(2) . 2_665 ? Pb2 O1 Pb2 116.4(2) 3_565 2_665 ? Cr1 O2 Pb1 109.9(5) . 1_565 ? Cr1 O2 Pb2 94.3(5) . 3_565 ? Pb1 O2 Pb2 124.5(4) 1_565 3_565 ? Cr1 O2 Pb1 84.1(4) . 2 ? Pb1 O2 Pb1 112.1(4) 1_565 2 ? Pb2 O2 Pb1 119.8(3) 3_565 2 ? Cr2 O3 Pb1 98.1(3) . 3_665 ? Cr2 O3 Pb1 98.1(3) . 2_545 ? Pb1 O3 Pb1 118.06(16) 3_665 2_545 ? Cr2 O3 Pb1 98.1(3) . 1_455 ? Pb1 O3 Pb1 118.06(16) 3_665 1_455 ? Pb1 O3 Pb1 118.06(16) 2_545 1_455 ? Cr2 O4 Pb2 108.8(5) 1_665 1_665 ? Cr2 O4 Pb1 97.5(5) 1_665 1_565 ? Pb2 O4 Pb1 125.2(4) 1_665 1_565 ? Cr2 O4 Pb2 86.5(5) 1_665 2_665 ? Pb2 O4 Pb2 105.1(4) 1_665 2_665 ? Pb1 O4 Pb2 124.1(4) 1_565 2_665 ? S O5 Pb1 111.4(3) . 2_554 ? S O5 Pb1 111.4(3) . 1_564 ? Pb1 O5 Pb1 107.5(3) 2_554 1_564 ? S O5 Pb1 111.4(3) . 3_664 ? Pb1 O5 Pb1 107.5(3) 2_554 3_664 ? Pb1 O5 Pb1 107.5(3) 1_564 3_664 ? S O6 Pb2 127.6(4) . . ? MCR O7 Pb1 105.4(4) . 2_554 ? MCR O7 Pb1 101.4(4) . 1_454 ? Pb1 O7 Pb1 102.5(4) 2_554 1_454 ? MCR O8 Pb2 105.2(4) . . ? MCR O8 Pb2 100.4(4) . 3_455 ? Pb2 O8 Pb2 110.4(4) . 3_455 ? Pb1 O9 Pb1 109.2(4) . 2_655 ? Pb1 O9 Pb1 109.2(4) . 3_665 ? Pb1 O9 Pb1 109.2(4) 2_655 3_665 ? Pb2 F Pb2 106.5(4) . 3_455 ? Pb2 F Pb2 106.5(4) . 2_565 ? Pb2 F Pb2 106.5(4) 3_455 2_565 ? Pb2 Cl Pb2 100.28(14) 3 2 ? Pb2 Cl Pb2 100.28(14) 3 . ? Pb2 Cl Pb2 100.28(14) 2 . ? _refine_diff_density_max 1.439 _refine_diff_density_min -2.072 _refine_diff_density_rms 0.313 _shelx_res_file ; TITL tiger4_a.res in P3 evan.res created by SHELXL-2018/3 at 04:58:14 on 22-Mar-2022 CELL 0.71073 7.7651 7.7651 9.6199 90.000 90.000 120.000 ZERR 1.000 0.0014 0.0014 0.0017 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SFAC O S CR FE PB CL F UNIT 19 1 2.88 0.12 6 1 1 L.S. 8 BOND FMAP 2 PLAN 20 CONN 8 2.2 PB1 CONN 9 2.2 PB2 ACTA SIZE 0.04 0.03 0.03 OMIT 0 0 1 OMIT 1 1 -1 OMIT -1 1 0 EXYZ MCR MFE EADP MCR MFE SUMP 0.88 0 1 2 WGHT 0.005400 EXTI 0.002620 FVAR 0.08890 0.88000 PB1 5 0.656785 0.040431 0.946293 11.00000 0.01458 0.01433 = 0.01413 -0.00289 -0.00120 0.00888 PB2 5 -0.038796 0.321620 0.499366 11.00000 0.01149 0.01351 = 0.01382 0.00050 -0.00236 0.00580 MCR 3 -0.333333 0.333333 0.229091 20.33333 0.00668 0.00668 = 0.00520 0.00000 0.00000 0.00334 MFE 3 -0.333333 0.333333 0.229091 -20.33333 0.00668 0.00668 = 0.00520 0.00000 0.00000 0.00334 CR1 3 0.333333 0.666667 0.727872 10.33333 0.01127 0.01127 = 0.00762 0.00000 0.00000 0.00563 CR2 3 0.000000 0.000000 0.734347 10.33333 0.00970 0.00970 = 0.01250 0.00000 0.00000 0.00485 S 2 0.333333 0.666667 0.211913 10.33333 0.00808 0.00808 = 0.01022 0.00000 0.00000 0.00404 O1 1 0.333333 0.666667 0.556190 10.33333 0.01205 0.01205 = 0.02822 0.00000 0.00000 0.00603 O2 1 0.366745 0.885120 0.785443 11.00000 0.01637 0.00796 = 0.01657 -0.00252 -0.00171 0.00401 O3 1 0.000000 0.000000 0.904436 10.33333 0.02435 0.02435 = 0.00380 0.00000 0.00000 0.01217 O4 1 0.818954 1.032350 0.678885 11.00000 0.01380 0.01881 = 0.02107 0.00581 0.00217 0.00599 O5 1 0.333333 0.666667 0.057322 10.33333 0.02442 0.02442 = 0.01196 0.00000 0.00000 0.01221 O6 1 0.211976 0.459589 0.260797 11.00000 0.01179 0.00582 = 0.01994 -0.00001 -0.00631 -0.00043 O7 1 -0.130393 0.337213 0.101237 11.00000 0.00944 0.01264 = 0.00974 -0.00246 0.00176 0.00337 O8 1 -0.328776 0.135409 0.359015 11.00000 0.01242 0.01299 = 0.00942 -0.00195 -0.00432 0.00689 O9 1 0.666667 0.333333 0.862698 10.33333 0.01349 0.01349 = 0.00676 0.00000 0.00000 0.00674 F 7 -0.333333 0.333333 0.598862 10.33333 0.01882 0.01882 = 0.01045 0.00000 0.00000 0.00941 CL 6 0.000000 0.000000 0.354882 10.33333 0.01526 0.01526 = 0.02593 0.00000 0.00000 0.00763 HKLF 4 REM tiger4_a.res in P3 REM wR2 = 0.0447, GooF = S = 0.970, Restrained GooF = 0.969 for all data REM R1 = 0.0244 for 1818 Fo > 4sig(Fo) and 0.0288 for all 2015 data REM 96 parameters refined using 2 restraints END WGHT 0.0054 0.0000 REM Highest difference peak 1.439, deepest hole -2.072, 1-sigma level 0.313 Q1 1 0.7260 0.1724 0.9202 11.00000 0.05 1.44 Q2 1 -0.0945 0.3921 0.5280 11.00000 0.05 1.42 Q3 1 0.7668 0.0779 0.9731 11.00000 0.05 1.36 Q4 1 0.5477 0.0251 0.9383 11.00000 0.05 1.33 Q5 1 -0.1448 0.2172 0.5118 11.00000 0.05 1.33 Q6 1 0.6605 0.1572 0.9526 11.00000 0.05 1.27 Q7 1 0.7152 -0.0239 0.9154 11.00000 0.05 1.16 Q8 1 0.1693 0.4566 0.3220 11.00000 0.05 1.08 Q9 1 0.5943 -0.0830 0.9238 11.00000 0.05 1.02 Q10 1 -0.3084 0.2366 0.0153 11.00000 0.05 1.00 Q11 1 0.0339 0.4296 0.4736 11.00000 0.05 1.00 Q12 1 0.4069 0.8152 0.7297 11.00000 0.05 0.99 Q13 1 0.0893 0.2254 0.5012 11.00000 0.05 0.98 Q14 1 0.0827 0.1538 0.8814 11.00000 0.05 0.96 Q15 1 -0.2672 0.2209 0.4537 11.00000 0.05 0.95 Q16 1 -0.4325 0.1927 0.5858 11.00000 0.05 0.95 Q17 1 0.0808 0.3909 0.5194 11.00000 0.05 0.95 Q18 1 -0.2337 0.2637 0.3731 11.00000 0.05 0.94 Q19 1 0.8408 0.1435 1.0326 11.00000 0.05 0.93 Q20 1 -0.4369 -0.0895 0.3821 11.00000 0.05 0.92 ; _shelx_res_checksum 77803 _shelx_hkl_file ; 0 -1 0 35.67 1.43 1 0 0 35.12 1.43 -1 1 0 35.79 1.56 1 -1 0 38.24 1.58 0 1 0 40.18 1.47 -1 0 0 36.21 1.44 -2 1 0 52.69 2.30 1 -2 0 53.80 2.25 1 1 0 53.18 2.21 -1 2 0 57.80 2.37 2 -1 0 57.21 2.32 -1 2 0 58.67 2.37 -1 -1 0 55.48 2.24 -2 2 0 91.68 3.76 2 0 0 86.39 3.45 0 -2 0 91.51 3.50 -2 0 0 97.51 3.56 2 -2 0 96.28 3.75 0 2 0 103.04 3.58 -3 1 0 26.31 1.68 1 2 0 28.71 1.69 2 -3 0 29.44 1.80 -2 3 0 31.04 1.84 3 -1 0 30.36 1.73 -1 -2 0 30.67 1.69 2 1 0 38.47 1.91 1 -3 0 37.11 1.88 -3 2 0 38.27 2.09 3 -2 0 34.05 2.05 -1 3 0 34.44 1.90 -2 -1 0 35.77 1.91 3 0 0 874.42 26.93 0 -3 0 799.94 26.85 -3 3 0 897.35 27.38 3 -3 0 832.66 27.17 0 3 0 941.32 27.03 -3 0 0 833.68 26.98 -4 1 0 175.98 6.62 1 3 0 174.74 6.52 3 -4 0 176.66 6.69 -1 -3 0 177.42 6.49 -3 4 0 174.39 6.81 4 -1 0 172.83 6.52 2 2 0 54.74 2.65 2 -4 0 50.56 2.60 -4 2 0 51.46 2.73 -2 -2 0 49.02 2.59 -2 4 0 48.44 2.72 4 -2 0 52.40 2.71 -4 3 0 20.59 2.09 1 -4 0 21.25 1.57 3 1 0 20.03 1.52 -1 4 0 20.31 1.91 -3 -1 0 18.39 1.56 4 -3 0 18.93 1.90 -4 4 0 290.67 10.65 4 0 0 291.40 10.22 0 -4 0 297.21 10.21 4 -4 0 304.02 10.53 -4 0 0 289.45 10.29 1 4 0 5.85 1.16 4 -5 0 7.61 1.38 -5 1 0 5.09 1.21 -4 5 0 15.24 1.90 2 3 0 137.03 5.42 3 -5 0 123.32 5.29 -5 2 0 125.57 5.43 5 -2 0 124.50 5.32 -3 5 0 130.97 5.62 -2 -3 0 128.85 5.31 -5 3 0 106.21 4.95 2 -5 0 109.77 4.68 3 2 0 110.21 4.68 -3 -2 0 100.96 4.64 5 -3 0 110.56 4.93 -2 5 0 111.36 4.86 -1 5 0 8.14 1.31 -4 -1 0 13.28 1.70 5 -4 0 10.58 1.64 -5 5 0 58.03 3.60 0 -5 0 56.20 3.19 5 0 0 59.63 3.28 5 -5 0 55.73 3.40 -5 0 0 59.89 3.35 0 5 0 50.59 3.13 -6 1 0 40.81 3.05 1 5 0 50.02 3.16 5 -6 0 45.65 3.15 -5 6 0 47.90 3.37 -1 -5 0 44.22 2.91 6 -1 0 47.27 3.13 2 4 0 53.00 3.24 4 -6 0 58.09 3.33 -6 2 0 54.07 3.43 -2 -4 0 56.33 3.20 -4 6 0 56.49 3.65 -4 6 0 48.59 3.51 6 -2 0 53.84 3.23 3 3 0 280.29 10.18 3 -6 0 272.59 10.12 -6 3 0 271.84 10.46 -3 -3 0 282.42 10.27 6 -3 0 276.10 10.34 -3 6 0 277.64 10.50 2 -6 0 6.15 1.30 -6 4 0 5.04 1.35 4 2 0 4.81 1.23 6 -4 0 4.10 1.27 -2 6 0 2.26 1.03 -4 -2 0 6.06 1.30 5 1 0 103.29 4.86 -6 5 0 98.59 5.22 1 -6 0 100.33 4.73 -5 -1 0 94.62 4.80 -1 6 0 91.07 4.77 6 -5 0 99.20 4.97 6 0 0 186.48 7.41 0 -6 0 173.38 7.16 -6 6 0 160.24 7.61 0 6 0 159.85 7.18 -6 0 0 169.97 7.41 6 -6 0 170.91 7.38 6 -7 0 81.73 4.64 1 6 0 76.86 4.56 -7 1 0 88.19 4.86 -1 -6 0 81.29 4.52 7 -1 0 87.39 4.78 -6 7 0 69.28 4.59 5 -7 0 32.58 3.07 -7 2 0 29.71 3.02 2 5 0 30.56 3.00 -5 7 0 15.37 2.43 7 -2 0 14.17 2.08 -2 -5 0 15.25 2.08 -5 7 0 12.70 2.19 4 -7 0 98.25 4.88 3 4 0 99.71 4.94 -7 3 0 92.12 5.09 7 -3 0 100.65 5.08 -3 -4 0 95.75 4.94 -4 7 0 91.67 5.16 -7 4 0 255.29 10.42 4 3 0 247.64 9.92 3 -7 0 250.85 9.84 -4 -3 0 264.78 10.07 7 -4 0 264.50 10.31 -3 7 0 269.42 10.38 2 -7 0 19.42 2.31 5 2 0 14.33 2.01 -7 5 0 17.95 2.64 -2 7 0 4.38 1.39 -5 -2 0 6.42 1.53 7 -5 0 6.94 1.69 6 1 0 4.72 1.33 -7 6 0 3.25 1.34 1 -7 0 4.83 1.34 -1 7 0 4.14 1.45 7 -6 0 3.76 1.31 -6 -1 0 4.21 1.31 -7 7 0 272.17 11.25 0 -7 0 264.76 10.52 7 0 0 277.60 10.91 -7 0 0 265.48 10.99 0 7 0 266.17 10.85 -8 1 0 34.85 3.90 1 7 0 31.93 3.39 -7 8 0 34.33 3.87 -7 8 0 34.67 3.87 8 -1 0 37.33 3.77 2 6 0 51.34 3.79 -8 2 0 47.08 3.77 -6 8 0 50.13 4.06 -2 -6 0 54.30 3.79 8 -2 0 54.87 3.82 3 5 0 36.74 3.54 -8 3 0 46.74 4.33 8 -3 0 40.55 3.29 -5 8 0 38.68 3.90 -3 -5 0 40.45 3.29 -8 4 0 27.66 3.34 4 4 0 30.40 3.20 8 -4 0 33.19 3.39 -4 8 0 35.94 3.62 -4 -4 0 38.21 3.09 5 3 0 14.43 2.23 -8 5 0 12.83 2.41 -3 8 0 15.92 2.39 -5 -3 0 16.37 2.48 8 -5 0 17.02 2.56 6 2 0 80.04 4.82 -8 6 0 83.83 5.31 -6 -2 0 82.00 4.87 8 -6 0 82.96 4.91 -2 8 0 74.51 4.80 7 1 0 3.89 1.43 -8 7 0 3.84 1.64 -7 -1 0 7.24 1.97 -1 8 0 10.84 2.20 8 0 0 5.47 1.87 -8 8 0 7.10 2.10 0 8 0 7.21 1.99 -8 0 0 6.18 1.95 -9 1 0 35.87 4.30 1 8 0 37.77 4.11 9 -1 0 42.47 4.31 -8 9 0 38.16 4.52 -8 9 0 40.29 4.55 -9 2 0 32.43 3.88 2 7 0 35.68 3.85 9 -2 0 35.69 3.96 -7 9 0 34.26 4.12 -9 3 0 13.05 2.73 3 6 0 13.62 2.53 9 -3 0 16.65 2.67 -3 -6 0 16.62 2.76 -6 9 0 19.27 3.10 4 5 0 14.73 2.42 -9 4 0 14.53 2.78 -5 9 0 14.01 2.64 9 -4 0 16.58 2.87 -4 -5 0 14.60 2.55 -9 5 0 55.10 5.18 5 4 0 53.66 4.07 -5 -4 0 50.65 4.07 -4 9 0 51.27 4.21 -9 6 0 15.84 2.96 6 3 0 18.77 2.88 -6 -3 0 22.01 3.02 -3 9 0 17.74 2.90 7 2 0 1.89 1.55 -9 7 0 4.21 1.94 -7 -2 0 1.41 1.62 -2 9 0 2.32 1.46 -9 8 0 46.96 4.97 8 1 0 49.45 4.74 -8 -1 0 40.52 4.66 -1 9 0 53.15 5.10 -9 9 0 3.43 1.92 9 0 0 4.45 2.05 -9 9 0 4.03 2.03 -9 0 0 2.91 1.94 0 9 0 4.12 2.01 1 9 0 16.88 3.19 -10 1 0 16.69 3.35 -9 10 0 19.47 3.42 -10 2 0 16.09 3.15 2 8 0 12.17 2.59 -8 10 0 4.13 2.18 -10 3 0 55.54 5.60 3 7 0 42.99 4.47 -7 10 0 51.91 5.25 4 6 0 114.52 6.61 -10 4 0 116.54 7.21 -6 10 0 110.42 6.90 -10 5 0 18.86 3.29 5 5 0 16.01 2.79 -5 10 0 7.21 2.31 6 4 0 8.38 2.16 -10 6 0 7.86 2.46 -4 10 0 7.73 2.31 -6 -4 0 7.48 2.32 7 3 0 133.80 7.55 -10 7 0 150.98 8.29 -3 10 0 139.27 7.99 -7 -3 0 141.51 7.80 -10 8 0 24.55 3.89 8 2 0 26.32 3.79 -8 -2 0 20.54 3.54 -2 10 0 23.92 3.62 9 1 0 15.33 3.18 -10 9 0 12.67 3.06 -9 -1 0 13.64 3.10 -1 10 0 15.66 3.29 -10 10 0 80.51 6.31 -10 10 0 75.31 6.02 -10 0 0 82.08 6.35 0 10 0 71.29 5.80 2 9 0 8.29 2.47 -11 2 0 12.25 3.21 -9 11 0 11.34 2.94 3 8 0 8.89 2.58 -11 3 0 4.93 2.35 -8 11 0 6.83 2.55 4 7 0 75.54 5.65 -11 4 0 73.54 6.02 -7 11 0 79.94 6.07 -11 5 0 -0.60 1.77 5 6 0 2.94 1.81 -6 11 0 -0.01 1.75 -11 6 0 23.43 3.93 6 5 0 30.46 4.20 -5 11 0 27.55 4.21 7 4 0 42.06 4.80 -11 7 0 38.70 5.07 -4 11 0 38.30 4.82 -11 8 0 2.69 2.04 8 3 0 5.17 2.26 -3 11 0 7.49 2.63 9 2 0 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4.85 5 -5 5 73.26 4.72 0 5 5 75.68 3.74 -5 0 5 81.51 4.21 -5 6 -5 21.53 2.90 5 -6 5 11.28 2.27 1 5 5 13.11 1.74 -6 1 5 13.52 1.99 -5 7 -5 51.75 4.13 -7 2 5 46.22 3.44 5 -7 5 51.76 4.27 2 5 5 50.47 3.33 -5 8 -5 161.62 8.30 5 -8 5 158.11 8.28 -8 3 5 160.41 7.55 3 5 5 168.81 7.46 -5 9 -5 3.36 1.90 -9 4 5 2.28 1.50 4 5 5 0.68 1.27 5 -9 5 -0.11 1.43 -5 10 -5 1.22 1.94 -10 5 5 3.01 2.00 5 5 5 4.35 1.97 5 -10 5 2.82 2.03 6 5 5 92.56 6.47 -11 6 5 93.96 6.78 -4 10 -5 6.53 2.46 -10 6 5 7.97 2.40 4 -10 5 5.38 2.41 6 4 5 4.41 1.78 -3 9 -5 0.13 1.64 3 -9 5 1.59 1.64 6 3 5 -0.04 1.27 -9 6 5 -0.60 1.29 -2 8 -5 227.66 10.20 -8 6 5 224.50 9.74 6 2 5 221.59 9.73 2 -8 5 216.77 10.29 -1 7 -5 18.05 2.72 -7 6 5 19.34 2.57 6 1 5 22.97 2.84 1 -7 5 20.65 2.97 0 6 -5 40.02 3.30 0 -6 5 50.82 3.88 -6 6 5 46.67 3.26 6 0 5 43.93 3.45 -6 1 -5 192.16 8.37 1 5 -5 181.52 7.80 -1 -5 5 179.93 8.15 -5 6 5 192.23 7.68 6 -1 5 186.27 8.10 2 4 -5 184.23 7.55 -6 2 -5 172.63 7.97 6 -2 5 182.65 7.91 -4 6 5 175.18 7.16 -4 6 5 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14.83 1.51 3 -4 8 13.35 2.27 -5 2 8 25.33 2.03 3 -5 8 23.57 3.12 2 3 8 25.82 2.06 -6 3 8 49.41 3.11 3 -6 8 42.34 4.51 3 3 8 50.38 3.25 -7 4 8 4.62 1.42 3 -7 8 6.95 2.22 4 3 8 7.13 1.75 4 2 8 20.82 2.51 -6 4 8 18.77 2.14 2 -6 8 21.13 3.18 -5 4 8 45.30 2.61 4 1 8 48.28 3.31 1 -5 8 46.04 3.77 4 0 8 3.41 1.22 -4 4 8 3.19 0.77 0 -4 8 3.22 1.35 -3 4 8 0.11 0.43 -1 -3 8 0.64 0.87 4 -1 8 0.04 0.91 -2 -2 8 112.47 5.46 -2 4 8 117.80 3.96 4 -2 8 127.60 6.21 4 -3 8 25.51 3.15 -1 4 8 30.30 1.54 -3 -1 8 28.61 2.69 0 4 8 25.86 1.67 -4 0 8 22.44 2.32 4 -4 8 25.78 3.26 -5 1 8 65.56 3.64 1 4 8 62.31 3.22 4 -5 8 59.44 4.50 2 4 8 100.75 4.89 -6 2 8 102.10 5.00 4 -6 8 101.10 6.31 3 4 8 7.96 1.69 4 -7 8 12.79 2.86 -7 3 8 7.48 1.66 4 4 8 4.84 1.73 -8 4 8 4.38 1.61 4 -8 8 5.28 2.31 5 4 8 97.81 6.15 4 -9 8 109.40 7.52 -9 5 8 96.59 5.95 -8 5 8 5.85 1.62 5 3 8 4.53 1.73 3 -8 8 3.34 1.93 2 -7 8 27.03 3.76 -7 5 8 29.09 2.97 5 2 8 30.05 3.33 1 -6 8 151.08 7.85 5 1 8 152.34 7.14 -6 5 8 145.09 6.33 -5 5 8 10.42 1.50 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-5 -5 8 22.19 3.86 0 0 9 345.26 11.78 1 0 9 5.74 1.29 0 -1 9 5.28 1.14 -1 1 9 4.62 0.76 1 -1 9 2.62 1.05 -1 0 9 1.81 0.68 0 1 9 1.52 0.73 1 1 9 61.26 3.25 -2 1 9 67.28 2.91 1 -2 9 70.36 4.01 1 -3 9 28.86 2.97 2 1 9 30.20 2.29 -3 2 9 29.48 1.66 -2 2 9 32.47 1.51 0 -2 9 30.45 2.85 2 0 9 30.98 2.56 -1 -1 9 94.12 4.33 2 -1 9 87.72 4.78 -1 2 9 95.92 3.41 2 -2 9 22.99 2.69 0 2 9 28.40 1.68 -2 0 9 27.82 1.99 -3 1 9 9.96 1.27 2 -3 9 8.60 1.97 1 2 9 9.31 1.23 2 2 9 64.77 3.45 -4 2 9 65.83 3.16 2 -4 9 67.44 4.46 3 2 9 47.10 3.20 -5 3 9 46.13 2.68 2 -5 9 52.54 4.11 3 1 9 1.93 1.00 1 -4 9 0.84 1.24 -4 3 9 1.83 0.62 -3 3 9 219.49 6.98 0 -3 9 204.80 8.75 3 0 9 213.73 8.57 -1 -2 9 0.77 0.90 3 -1 9 1.25 1.09 -1 3 9 28.91 1.29 -2 -1 9 28.01 2.29 3 -2 9 29.82 3.17 0 3 9 230.96 7.80 -3 0 9 235.32 8.69 3 -3 9 228.50 9.84 3 -4 9 42.75 4.18 -4 1 9 40.53 2.56 1 3 9 40.01 2.37 -5 2 9 46.14 2.84 3 -5 9 48.81 4.65 2 3 9 45.80 2.90 -6 3 9 75.23 3.93 3 3 9 66.95 4.01 3 -6 9 67.31 5.07 3 -7 9 130.87 7.86 4 3 9 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