data_shelx _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe2 H14 Mn O16 P2' _chemical_formula_weight 498.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3045(10) _cell_length_b 9.8295(10) _cell_length_c 7.3378(6) _cell_angle_alpha 91.152(7) _cell_angle_beta 98.438(8) _cell_angle_gamma 117.056(6) _cell_volume 651.54(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.542 _exptl_crystal_F_000 498 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 3.484 _shelx_estimated_absorpt_T_min 0.476 _shelx_estimated_absorpt_T_max 0.934 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_absorpt_special_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2389 _diffrn_reflns_av_unetI/netI 0.0294 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 2.254 _diffrn_reflns_theta_max 20.809 _diffrn_reflns_theta_full 20.809 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_point_group_measured_fraction_full 0.995 _reflns_number_total 2389 _reflns_number_gt 2002 _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_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1503P)^2^+5.0327P] 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-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.008(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2389 _refine_ls_number_parameters 199 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0888 _refine_ls_R_factor_gt 0.0747 _refine_ls_wR_factor_ref 0.2185 _refine_ls_wR_factor_gt 0.2073 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.056 _refine_ls_shift/su_mean 0.006 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 Mn Mn 0.5047(3) 0.3322(3) 0.2440(4) 0.0249(9) Uani 1 1 d . . . . . Fe1 Fe 0.9705(2) 0.2444(3) 0.1363(3) 0.0153(9) Uani 1 1 d . . . . . Fe2 Fe 0.0244(2) 0.7702(3) 0.3632(3) 0.0155(9) Uani 1 1 d . . . . . P1 P 0.8144(5) 0.4687(5) 0.0582(5) 0.0150(12) Uani 1 1 d . . . . . P2 P 0.1918(5) 0.1510(5) 0.4363(6) 0.0140(12) Uani 1 1 d . . . . . O1 O 0.6538(13) 0.4306(15) 0.0612(16) 0.029(3) Uani 1 1 d . . . . . O2 O 0.8252(13) 0.3190(13) 0.0293(15) 0.024(3) Uani 1 1 d . . . . . O3 O 0.9115(12) 0.5536(12) 0.2442(14) 0.019(3) Uani 1 1 d . . . . . O4 O 0.8606(12) 0.5661(12) 0.8962(15) 0.020(3) Uani 1 1 d . . . . . O5 O 0.1009(12) 0.1506(13) 0.2462(15) 0.022(3) Uani 1 1 d . . . . . O6 O 0.1498(12) -0.0142(12) 0.4781(14) 0.018(3) Uani 1 1 d . . . . . O7 O 0.3572(12) 0.2362(13) 0.4330(16) 0.024(3) Uani 1 1 d . . . . . O8 O 0.1598(12) 0.2312(13) 0.5926(14) 0.022(3) Uani 1 1 d . . . . . OH1 O 0.9599(11) 0.3106(12) 0.3895(14) 0.019(3) Uani 1 1 d . . . . . OH2 O 0.0317(12) 0.8451(12) 0.1121(14) 0.021(3) Uani 1 1 d . . . . . OW1 O 0.3122(13) 0.2512(13) 0.0123(16) 0.027(3) Uani 1 1 d . . . . . OW2 O 0.6892(13) 0.4384(14) 0.4817(16) 0.029(3) Uani 1 1 d . . . . . OW3 O 0.4896(16) 0.5504(14) 0.2609(19) 0.039(3) Uani 1 1 d . . . . . OW5 O 0.2261(12) 0.7642(14) 0.3372(16) 0.028(3) Uani 1 1 d . . . . . OW6 O -0.2198(12) 0.0399(12) 0.1685(15) 0.023(3) Uani 1 1 d . . . . . OW4A O 0.534(3) 0.130(3) 0.173(5) 0.051(6) Uiso 0.66(7) 1 d . U P . . OW7A O 0.523(4) -0.031(4) 0.474(5) 0.031(13) Uiso 0.33(3) 1 d . . P . . OW4B O 0.522(6) 0.112(6) 0.234(10) 0.051(6) Uiso 0.34(7) 1 d . U 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 Mn 0.0257(16) 0.0259(17) 0.0235(16) 0.0013(13) 0.0080(12) 0.0115(13) Fe1 0.0221(15) 0.0153(15) 0.0101(14) 0.0014(10) 0.0044(10) 0.0094(11) Fe2 0.0233(15) 0.0165(15) 0.0081(14) 0.0004(10) 0.0030(10) 0.0103(11) P1 0.020(3) 0.018(3) 0.009(2) 0.0021(19) 0.005(2) 0.010(2) P2 0.020(3) 0.012(2) 0.011(2) 0.0026(18) 0.0046(19) 0.007(2) O1 0.027(7) 0.040(8) 0.024(7) 0.005(6) 0.010(6) 0.016(6) O2 0.034(7) 0.022(7) 0.014(6) 0.001(5) -0.007(5) 0.015(6) O3 0.027(6) 0.017(6) 0.014(6) 0.005(5) 0.004(5) 0.012(5) O4 0.027(6) 0.013(6) 0.014(6) -0.002(5) 0.001(5) 0.005(5) O5 0.031(7) 0.026(7) 0.013(6) 0.008(5) 0.005(5) 0.015(6) O6 0.027(7) 0.013(6) 0.012(6) 0.004(5) 0.002(5) 0.010(5) O7 0.016(6) 0.029(7) 0.027(7) 0.009(6) 0.006(5) 0.009(6) O8 0.028(7) 0.025(7) 0.013(6) -0.003(5) 0.004(5) 0.011(6) OH1 0.026(6) 0.018(6) 0.015(6) 0.003(5) 0.001(5) 0.013(5) OH2 0.033(7) 0.022(7) 0.007(6) 0.006(5) 0.003(5) 0.011(5) OW1 0.029(7) 0.021(7) 0.031(7) -0.005(6) 0.006(6) 0.012(6) OW2 0.030(7) 0.031(7) 0.023(7) -0.002(6) -0.003(6) 0.014(6) OW3 0.054(8) 0.022(7) 0.037(7) -0.009(6) -0.002(6) 0.017(7) OW5 0.030(7) 0.033(8) 0.024(7) 0.000(5) 0.002(5) 0.019(6) OW6 0.029(7) 0.019(7) 0.023(7) 0.001(5) 0.005(5) 0.011(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn O1 2.098(11) . ? Mn O7 2.118(11) . ? Mn OW4A 2.20(3) . ? Mn OW3 2.222(12) . ? Mn OW2 2.212(12) . ? Mn OW1 2.231(12) . ? Mn OW4B 2.25(5) . ? Fe1 O4 1.936(10) 2_766 ? Fe1 OH1 1.991(10) . ? Fe1 OH2 2.000(10) 2_665 ? Fe1 O2 2.018(11) . ? Fe1 O5 2.036(11) 1_655 ? Fe1 OW6 2.124(11) 1_655 ? Fe2 O8 1.966(11) 2_566 ? Fe2 O6 1.997(11) 1_565 ? Fe2 OH2 1.997(10) . ? Fe2 O3 2.006(11) 1_455 ? Fe2 OH1 2.009(10) 2_666 ? Fe2 OW5 2.142(11) . ? P1 O1 1.525(13) . ? P1 O3 1.534(12) . ? P1 O4 1.534(12) 1_554 ? P1 O2 1.538(12) . ? P2 O7 1.524(12) . ? P2 O8 1.535(12) . ? P2 O6 1.529(11) . ? P2 O5 1.560(12) . ? O3 Fe2 2.006(11) 1_655 ? O4 P1 1.534(12) 1_556 ? O4 Fe1 1.936(10) 2_766 ? O5 Fe1 2.036(11) 1_455 ? O6 Fe2 1.997(11) 1_545 ? O8 Fe2 1.966(11) 2_566 ? OH1 Fe2 2.009(10) 2_666 ? OH2 Fe1 2.000(10) 2_665 ? OW6 Fe1 2.124(11) 1_455 ? OW4A OW4B 0.49(6) . ? OW7A OW7A 1.03(6) 2_656 ? 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 O1 Mn O7 178.8(5) . . ? O1 Mn OW4A 82.2(10) . . ? O7 Mn OW4A 98.3(10) . . ? O1 Mn OW3 87.1(5) . . ? O7 Mn OW3 92.4(5) . . ? OW4A Mn OW3 168.4(11) . . ? O1 Mn OW2 90.0(5) . . ? O7 Mn OW2 88.9(4) . . ? OW4A Mn OW2 98.1(9) . . ? OW3 Mn OW2 86.4(5) . . ? O1 Mn OW1 91.3(5) . . ? O7 Mn OW1 89.8(4) . . ? OW4A Mn OW1 89.7(8) . . ? OW3 Mn OW1 86.0(5) . . ? OW2 Mn OW1 172.3(4) . . ? O1 Mn OW4B 93.5(18) . . ? O7 Mn OW4B 87.0(18) . . ? OW4A Mn OW4B 12.6(16) . . ? OW3 Mn OW4B 178.7(19) . . ? OW2 Mn OW4B 92.4(16) . . ? OW1 Mn OW4B 95.1(16) . . ? O4 Fe1 OH1 95.8(4) 2_766 . ? O4 Fe1 OH2 90.0(4) 2_766 2_665 ? OH1 Fe1 OH2 173.9(4) . 2_665 ? O4 Fe1 O2 92.7(5) 2_766 . ? OH1 Fe1 O2 89.4(4) . . ? OH2 Fe1 O2 92.3(4) 2_665 . ? O4 Fe1 O5 92.5(5) 2_766 1_655 ? OH1 Fe1 O5 90.3(4) . 1_655 ? OH2 Fe1 O5 87.5(5) 2_665 1_655 ? O2 Fe1 O5 174.8(5) . 1_655 ? O4 Fe1 OW6 178.0(5) 2_766 1_655 ? OH1 Fe1 OW6 84.1(4) . 1_655 ? OH2 Fe1 OW6 90.2(4) 2_665 1_655 ? O2 Fe1 OW6 85.3(4) . 1_655 ? O5 Fe1 OW6 89.5(4) 1_655 1_655 ? O8 Fe2 O6 93.1(5) 2_566 1_565 ? O8 Fe2 OH2 99.3(5) 2_566 . ? O6 Fe2 OH2 89.9(4) 1_565 . ? O8 Fe2 O3 91.0(5) 2_566 1_455 ? O6 Fe2 O3 175.9(4) 1_565 1_455 ? OH2 Fe2 O3 89.4(4) . 1_455 ? O8 Fe2 OH1 88.4(4) 2_566 2_666 ? O6 Fe2 OH1 90.9(4) 1_565 2_666 ? OH2 Fe2 OH1 172.2(4) . 2_666 ? O3 Fe2 OH1 89.3(4) 1_455 2_666 ? O8 Fe2 OW5 175.2(4) 2_566 . ? O6 Fe2 OW5 87.1(4) 1_565 . ? OH2 Fe2 OW5 85.5(4) . . ? O3 Fe2 OW5 88.9(4) 1_455 . ? OH1 Fe2 OW5 86.8(4) 2_666 . ? O1 P1 O3 110.0(6) . . ? O1 P1 O4 106.7(7) . 1_554 ? O3 P1 O4 112.3(6) . 1_554 ? O1 P1 O2 109.4(7) . . ? O3 P1 O2 107.9(6) . . ? O4 P1 O2 110.6(6) 1_554 . ? O7 P2 O8 108.0(7) . . ? O7 P2 O6 109.2(6) . . ? O8 P2 O6 108.7(6) . . ? O7 P2 O5 110.6(6) . . ? O8 P2 O5 110.7(7) . . ? O6 P2 O5 109.6(6) . . ? P1 O1 Mn 135.6(8) . . ? P1 O2 Fe1 134.4(7) . . ? P1 O3 Fe2 138.0(7) . 1_655 ? P1 O4 Fe1 135.1(7) 1_556 2_766 ? P2 O5 Fe1 139.3(7) . 1_455 ? P2 O6 Fe2 140.6(7) . 1_545 ? P2 O7 Mn 140.2(7) . . ? P2 O8 Fe2 131.4(7) . 2_566 ? Fe1 OH1 Fe2 133.2(6) . 2_666 ? Fe1 OH2 Fe2 133.6(6) 2_665 . ? OW4B OW4A Mn 89(9) . . ? OW4A OW4B Mn 78(8) . . ? _refine_diff_density_max 0.885 _refine_diff_density_min -0.911 _refine_diff_density_rms 0.227 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL strunzite CELL 0.71075 10.3045 9.8295 7.3378 91.152 98.438 117.056 ZERR 2 0.0010 0.0010 0.0006 0.007 0.008 0.006 LATT 1 SFAC H O P FE MN UNIT 28 32 4 4 2 SHEL 99999 1.0 L.S. 5 EXYZ MN MG EADP MN MG FMAP 2 PLAN 40 HTAB BOND $H ACTA LIST 4 SIZE 0.250 0.060 0.020 WGHT 0.150300 5.032700 EXTI 0.007616 BASF 0.46665 FVAR 1.30725 0.94777 0.30341 0.65931 0.40000 0.05054 0.05000 MN 5 0.504661 0.332203 0.244005 11.00000 0.02574 0.02593 = 0.02349 0.00126 0.00797 0.01146 FE1 4 0.970508 0.244370 0.136320 11.00000 0.02206 0.01528 = 0.01013 0.00142 0.00436 0.00944 FE2 4 0.024409 0.770242 0.363230 11.00000 0.02331 0.01647 = 0.00810 0.00040 0.00296 0.01025 P1 3 0.814397 0.468726 0.058223 11.00000 0.01988 0.01799 = 0.00925 0.00210 0.00527 0.00981 P2 3 0.191808 0.151007 0.436278 11.00000 0.02042 0.01169 = 0.01054 0.00265 0.00465 0.00744 O1 2 0.653834 0.430644 0.061221 11.00000 0.02707 0.03989 = 0.02385 0.00513 0.00967 0.01644 O2 2 0.825232 0.319044 0.029287 11.00000 0.03393 0.02244 = 0.01412 0.00058 -0.00696 0.01543 O3 2 0.911519 0.553553 0.244227 11.00000 0.02681 0.01719 = 0.01446 0.00485 0.00408 0.01239 O4 2 0.860613 0.566092 0.896153 11.00000 0.02679 0.01342 = 0.01445 -0.00176 0.00100 0.00479 O5 2 0.100942 0.150599 0.246232 11.00000 0.03142 0.02572 = 0.01268 0.00821 0.00545 0.01510 O6 2 0.149842 -0.014161 0.478105 11.00000 0.02733 0.01344 = 0.01247 0.00361 0.00167 0.01019 O7 2 0.357209 0.236234 0.432967 11.00000 0.01646 0.02910 = 0.02694 0.00946 0.00615 0.00942 O8 2 0.159787 0.231158 0.592563 11.00000 0.02782 0.02483 = 0.01277 -0.00286 0.00403 0.01148 OH1 2 0.959911 0.310571 0.389536 11.00000 0.02570 0.01830 = 0.01490 0.00326 0.00097 0.01292 OH2 2 0.031704 0.845128 0.112085 11.00000 0.03252 0.02161 = 0.00700 0.00619 0.00328 0.01118 OW1 2 0.312186 0.251223 0.012250 11.00000 0.02918 0.02145 = 0.03096 -0.00480 0.00638 0.01152 OW2 2 0.689162 0.438436 0.481712 11.00000 0.03003 0.03146 = 0.02319 -0.00180 -0.00287 0.01410 OW3 2 0.489559 0.550386 0.260904 11.00000 0.05361 0.02185 = 0.03662 -0.00895 -0.00218 0.01745 OW5 2 0.226149 0.764218 0.337179 11.00000 0.03007 0.03280 = 0.02416 -0.00041 0.00212 0.01856 OW6 2 -0.219767 0.039892 0.168513 11.00000 0.02860 0.01897 = 0.02277 0.00072 0.00477 0.01097 OW4A 2 0.533865 0.130059 0.173425 41.00000 61.00000 OW7A 2 0.523153 -0.031199 0.473863 40.50000 0.03098 OW4B 2 0.522058 0.112205 0.233809 -41.00000 61.00000 HKLF 5 REM strunzite REM R1 = 0.0747 for 2002 Fo > 4sig(Fo) and 0.0888 for all 2389 data REM 199 parameters refined using 0 restraints END WGHT 0.1493 3.2817 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.885, deepest hole -0.911, 1-sigma level 0.227 Q1 1 -0.0855 0.6837 0.2916 11.00000 0.05 0.88 Q2 1 0.0356 0.8380 0.2156 11.00000 0.05 0.87 Q3 1 0.9732 0.3395 0.0605 11.00000 0.05 0.77 Q4 1 -0.2583 -0.0329 0.0708 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1389.49 25.2590 -2 3 -3 3 1389.49 25.2590 1 1 3 3 199.906 24.2500 -2 4 -3 3 199.906 24.2500 1 2 3 3 495.135 33.9425 -2 5 -3 3 495.135 33.9425 1 6 -3 3 922.301 57.1820 2 6 -3 3 838.323 33.1520 1 3 3 3 2031.90 49.3845 -2 6 -3 3 2031.90 49.3845 1 7 -3 3 54.7542 46.4110 1 4 3 3 101.363 54.2130 -2 7 -3 3 101.363 54.2130 1 7 -3 3 -8.1057 44.9970 2 8 -3 3 95.0527 68.1155 2 8 -3 3 95.2070 38.8790 1 9 -3 3 23.6997 53.7070 2 9 -3 3 59.8320 65.3585 1 10 -3 3 303.882 61.1985 1 10 -3 3 218.162 60.2990 2 11 -3 3 50.1795 70.7540 2 11 -3 3 66.7138 67.3955 1 12 -3 3 155.258 70.9550 2 12 -3 3 34.6613 97.3105 1 -11 -2 3 149.546 96.6280 1 -11 -2 3 59.1450 80.2070 2 -10 -2 3 396.866 79.7245 1 -10 -2 3 349.310 86.4355 2 -9 -2 3 185.870 69.8260 1 -9 -2 3 219.303 75.4080 2 -8 -2 3 132.475 62.4210 2 -8 -2 3 190.867 60.0240 1 -7 -2 3 966.536 54.0675 1 -7 -2 3 1189.83 60.8430 2 -6 -2 3 21.0833 42.6550 2 -6 -2 3 74.4007 57.5755 1 -5 -2 3 47.8466 33.2500 2 -5 -2 3 76.9225 33.2915 1 -4 -2 3 1332.20 33.3460 2 -4 -2 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3265.23 89.6385 1 -6 3 8 3113.50 91.6940 2 -5 3 8 676.969 66.7800 2 -5 3 8 818.752 61.6595 1 -4 3 8 1434.99 61.0490 1 -4 3 8 1554.37 49.7795 2 -3 3 8 65.5375 66.5710 1 -2 3 8 314.010 93.0065 1 -2 3 8 233.035 46.0750 2 -1 3 8 -33.092 62.3140 1 0 3 8 944.522 63.6940 2 0 3 8 1538.38 85.8110 1 1 3 8 175.094 99.0600 1 1 3 8 36.2055 70.9985 2 2 3 8 62.1590 73.3030 1 2 3 8 28.2210 63.5890 2 3 3 8 631.254 78.0730 2 6 -3 8 1160.06 118.127 -2 3 3 8 1160.06 118.127 1 3 3 8 688.086 80.9440 1 7 -3 8 72.2050 82.8270 -2 4 3 8 72.2050 82.8270 1 -10 4 8 31.6955 117.330 2 -10 4 8 91.7190 93.3585 1 -9 4 8 252.988 113.676 2 -9 4 8 2.4445 99.4505 1 -8 4 8 19.0140 100.625 1 -8 4 8 -28.830 87.2365 2 -7 4 8 36.8270 81.7390 1 -7 4 8 209.013 89.6730 2 -6 4 8 5.8435 71.6015 1 -5 4 8 290.652 70.9670 1 -5 4 8 277.592 66.9520 2 -4 4 8 604.222 52.7490 2 -4 4 8 710.953 60.7870 1 -3 4 8 560.152 69.6225 1 -3 4 8 422.953 51.2060 2 -2 4 8 -122.47 87.8090 1 -2 4 8 189.565 45.9990 2 -1 4 8 120.320 99.8850 1 -1 4 8 32.1890 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8 -204.49 100.475 2 -8 8 8 -4.4025 114.599 1 -7 8 8 173.401 97.3980 2 -7 8 8 -59.373 87.9630 1 -6 8 8 127.894 90.4030 2 -6 8 8 -151.50 91.7730 1 -5 8 8 241.077 94.7400 2 -5 8 8 365.885 152.602 1 -4 8 8 341.731 86.0730 2 -4 8 8 510.298 138.757 1 -3 8 8 872.046 120.535 1 -3 8 8 711.471 53.3120 2 1 -7 9 89.8820 65.2195 1 2 -7 9 368.887 84.1680 2 -2 -6 9 528.757 138.685 1 -2 -6 9 252.486 79.6685 2 -1 -6 9 134.600 105.203 2 -1 -6 9 -24.961 116.584 1 0 -6 9 -292.29 111.711 2 0 -6 9 108.788 99.8035 1 1 -6 9 776.728 119.207 1 1 -6 9 7.6590 107.298 2 2 -6 9 -111.95 136.705 2 2 -6 9 506.364 88.0320 1 3 -6 9 103.147 76.1750 2 4 -6 9 144.948 59.6460 1 4 -6 9 -153.69 114.246 2 -4 -5 9 32.7175 82.3840 2 -4 -5 9 261.020 86.9960 1 -3 -5 9 126.316 80.7695 2 -3 -5 9 278.574 94.2680 1 -2 -5 9 299.957 76.5450 1 -2 -5 9 113.483 77.6810 2 -1 -5 9 208.257 105.829 2 -1 -5 9 111.151 134.533 1 0 -5 9 -48.450 102.149 2 0 -5 9 128.123 92.2550 1 1 -5 9 346.720 63.1410 1 1 -5 9 148.524 98.7150 2 2 -5 9 370.866 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