data_Mn330 _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 'C4 H10 Mn N2 O6' _chemical_formula_weight 237.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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 trigonal _space_group_IT_number 167 _space_group_name_H-M_alt 'R -3 c :H' _space_group_name_Hall '-R 3 2"c' _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' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 8.2160(3) _cell_length_b 8.2160(3) _cell_length_c 23.0005(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1344.59(11) _cell_formula_units_Z 6 _cell_measurement_temperature 330(1) _cell_measurement_reflns_used 1865 _cell_measurement_theta_min 3.3660 _cell_measurement_theta_max 29.0310 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.757 _exptl_crystal_F_000 726 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _exptl_absorpt_coefficient_mu 1.475 _exptl_absorpt_correction_T_min 0.92637 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.949 _oxdiff_exptl_absorpt_empirical_full_max 1.085 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 330(1) _diffrn_ambient_environment air _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.6249 _diffrn_reflns_number 2898 _diffrn_reflns_av_unetI/netI 0.0138 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.367 _diffrn_reflns_theta_max 29.372 _diffrn_reflns_theta_full 28.000 _diffrn_measured_fraction_theta_max 0.926 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.926 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.926 _diffrn_reflns_point_group_measured_fraction_full 0.984 _reflns_number_total 389 _reflns_number_gt 357 _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 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _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^)+(0.0226P)^2^+0.8522P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.0090(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 389 _refine_ls_number_parameters 27 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0228 _refine_ls_R_factor_gt 0.0198 _refine_ls_wR_factor_ref 0.0512 _refine_ls_wR_factor_gt 0.0500 _refine_ls_goodness_of_fit_ref 1.191 _refine_ls_restrained_S_all 1.191 _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 N1 N 0.7472(7) 0.3333 0.0833 0.0486(14) Uani 0.3333 2 d S T P A 1 H1A H 0.7610 0.2335 0.0785 0.058 Uiso 0.1667 1 calc R U P A 1 H1B H 0.8609 0.4332 0.0882 0.058 Uiso 0.1667 1 calc R U P A 1 N2 N 0.673(2) 0.3661(13) 0.13569(14) 0.0528(15) Uiso 0.1667 1 d . . P B 1 H2A H 0.5641 0.2642 0.1447 0.079 Uiso 0.2778 1 calc R U P B 1 H2B H 0.6923 0.4596 0.1595 0.079 Uiso 0.2778 1 calc R U P B 1 H2C H 0.7657 0.3410 0.1395 0.079 Uiso 0.2778 1 calc R U P B 1 C2 C 0.673(2) 0.3661(13) 0.13569(14) 0.0528(15) Uiso 0.1667 1 d . . P C 1 Mn1 Mn 0.3333 0.6667 0.1667 0.0221(2) Uani 1 6 d S T P . . O1 O 0.56081(13) 0.68216(13) 0.22004(4) 0.0378(3) Uani 1 1 d . . . . . C1 C 0.5539(2) 0.5539(2) 0.2500 0.0341(4) Uani 1 2 d S T P . . H1 H 0.4407 0.4407 0.2500 0.041 Uiso 1 2 calc R 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 N1 0.0341(18) 0.031(2) 0.080(4) -0.008(3) -0.0039(14) 0.0154(12) Mn1 0.0218(2) 0.0218(2) 0.0226(3) 0.000 0.000 0.01092(11) O1 0.0343(5) 0.0341(5) 0.0433(6) 0.0072(4) -0.0092(4) 0.0160(4) C1 0.0280(6) 0.0280(6) 0.0431(10) 0.0047(4) -0.0047(4) 0.0114(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 N1 N2 1.470(8) 2_655 ? N1 N2 1.470(8) 18_654 ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N2 N1 1.275(4) 2_655 ? N2 H2A 0.8900 . ? N2 H2B 0.8900 . ? N2 H2C 0.8900 . ? Mn1 O1 2.1859(9) 26_455 ? Mn1 O1 2.1859(9) 27 ? Mn1 O1 2.1859(9) 2_665 ? Mn1 O1 2.1859(9) 25_565 ? Mn1 O1 2.1859(9) 3_565 ? Mn1 O1 2.1859(9) . ? O1 C1 1.2366(12) . ? C1 O1 1.2366(12) 4 ? C1 H1 0.9300 . ? 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 N2 N1 N2 112.1(10) 2_655 18_654 ? N2 N1 H1A 109.2 2_655 . ? N2 N1 H1A 109.2 18_654 . ? N2 N1 H1B 109.2 2_655 . ? N2 N1 H1B 109.2 18_654 . ? H1A N1 H1B 107.9 . . ? N1 N2 H2A 109.5 2_655 . ? N1 N2 H2B 109.5 2_655 . ? H2A N2 H2B 109.5 . . ? N1 N2 H2C 109.5 2_655 . ? H2A N2 H2C 109.5 . . ? H2B N2 H2C 109.5 . . ? O1 Mn1 O1 91.55(4) 26_455 27 ? O1 Mn1 O1 180.0 26_455 2_665 ? O1 Mn1 O1 88.45(4) 27 2_665 ? O1 Mn1 O1 91.55(4) 26_455 25_565 ? O1 Mn1 O1 91.55(4) 27 25_565 ? O1 Mn1 O1 88.45(4) 2_665 25_565 ? O1 Mn1 O1 88.45(4) 26_455 3_565 ? O1 Mn1 O1 180.0 27 3_565 ? O1 Mn1 O1 91.55(4) 2_665 3_565 ? O1 Mn1 O1 88.45(4) 25_565 3_565 ? O1 Mn1 O1 88.45(4) 26_455 . ? O1 Mn1 O1 88.45(4) 27 . ? O1 Mn1 O1 91.55(4) 2_665 . ? O1 Mn1 O1 180.0 25_565 . ? O1 Mn1 O1 91.55(4) 3_565 . ? C1 O1 Mn1 126.13(10) . . ? O1 C1 O1 126.61(18) . 4 ? O1 C1 H1 116.7 . . ? O1 C1 H1 116.7 4 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1B O1 0.89 2.00 2.878(3) 170.4 25_665 N1 H1B O1 0.89 2.57 3.2033(9) 128.6 28_665 N1 H1A O1 0.89 2.57 3.2033(9) 128.6 27_545 N1 H1A O1 0.89 2.00 2.878(3) 170.4 29_545 _refine_diff_density_max 0.227 _refine_diff_density_min -0.233 _refine_diff_density_rms 0.046 _shelx_res_file ; 330.res created by SHELXL-2014/7 TITL ni in R-3c CELL 0.71073 8.216033 8.216033 23.000457 90.0000 90.0000 120.0000 ZERR 6.00 0.000288 0.000288 0.001028 0.0000 0.0000 0.0000 LATT 3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, 0.5-Z SYMM X-Y, -Y, 0.5-Z SYMM -X, -X+Y, 0.5-Z SFAC C O Mn N H UNIT 24 36 6 12 60 L.S. 50 BOND FMAP 2 PLAN 20 acta 56 htab bond $h eadp c2 n2 exyz n2 c2 Free c2 n1_$3 Free c2 n1_$2 Free n2 n1_$3 Free N1 N1_$2 Free N1 N1_$3 Free N1 N2 Free N1 C2_$1 bind N1_$2 N2_$1 eqiv $1 y+1/3, x-1/3, -z+1/6 eqiv $2 -y+1, x-y, z eqiv $3 -x+y+1, -x+1, z eqiv $4 x-y+1/3, -y+2/3, -z+1/6 eqiv $5 -x+4/3, -x+y+2/3, -z+1/6 eqiv $6 -x+2/3, -y+4/3, -z+1/3 eqiv $7 -y+1, x-y+1, z eqiv $8 y-1/3, -x+y+1/3, -z+1/3 eqiv $9 -x+y, -x+1, z eqiv $10 x-y+2/3, x+1/3, -z+1/3 eqiv $11 y, x, -z+1/2 Free N1 N2_$3 Free N1 C2_$3 Free N1 N2_$1 Free N1 C2_$5 Free N1 C2 Free N1 C2_$2 Free N1 C2_$4 Free N1 N2_$4 Free N2 N2_$3 Free n2 C2_$3 Free N2 C2_$2 Free N2 N2_$2 Free C2 N2_$3 Free c2 C2_$3 Free c2 N2_$2 Free c2 C2_$2 EQIV $12 -x+5/3, -y+4/3, -z+1/3 HTAB N1 O1_$12 EQIV $13 -y+5/3, -x+4/3, z-1/6 HTAB N1 O1_$13 EQIV $14 x-y+2/3, x-2/3, -z+1/3 HTAB N1 O1_$14 EQIV $15 -x+y+2/3, y-2/3, z-1/6 HTAB N1 O1_$15 WGHT 0.022600 0.852200 EXTI 0.008967 FVAR 2.49242 part 1 N1 4 0.747170 0.333333 0.083333 10.16667 0.03407 0.03070 = 0.07983 -0.00783 -0.00391 0.01535 AFIX 23 H1A 5 0.760987 0.233451 0.078451 10.16667 -1.20000 H1B 5 0.860866 0.433219 0.088217 10.16667 -1.20000 AFIX 0 N2 4 0.672658 0.366074 0.135694 10.16667 0.05279 AFIX 133 H2A 5 0.564073 0.264226 0.144658 10.27777 -1.50000 H2B 5 0.692335 0.459617 0.159490 10.27777 -1.50000 H2C 5 0.765747 0.341045 0.139479 10.27777 -1.50000 AFIX 0 C2 1 0.672658 0.366074 0.135694 10.16667 0.05279 part 0 MN1 3 0.333333 0.666667 0.166667 10.16667 0.02184 0.02184 = 0.02265 0.00000 0.00000 0.01092 O1 2 0.560814 0.682164 0.220038 11.00000 0.03435 0.03410 = 0.04332 0.00719 -0.00919 0.01599 C1 1 0.553871 0.553871 0.250000 10.50000 0.02796 0.02796 = 0.04313 0.00473 -0.00473 0.01143 AFIX 43 H1 5 0.440679 0.440676 0.249999 10.50000 -1.20000 AFIX 0 HKLF 4 REM ni in R-3c REM R1 = 0.0198 for 357 Fo > 4sig(Fo) and 0.0228 for all 389 data REM 27 parameters refined using 0 restraints END WGHT 0.0266 0.5836 REM Instructions for potential hydrogen bonds HTAB N1 O1_$14 HTAB N1 O1_$15 HTAB N1 O1_$12 HTAB N1 O1_$13 REM Highest difference peak 0.227, deepest hole -0.233, 1-sigma level 0.046 Q1 1 0.5291 0.6669 0.2438 11.00000 0.05 0.23 Q2 1 0.8192 0.4413 0.1243 11.00000 0.05 0.18 Q3 1 0.5323 0.6190 0.2006 11.00000 0.05 0.15 Q4 1 0.4394 0.6402 0.1990 11.00000 0.05 0.14 Q5 1 0.4294 0.5000 0.2895 11.00000 0.05 0.14 Q6 1 0.4246 0.2982 0.2849 11.00000 0.05 0.11 Q7 1 0.6535 0.7981 0.2313 11.00000 0.05 0.10 Q8 1 0.8936 0.4080 0.1370 11.00000 0.05 0.09 Q9 1 0.7290 0.5809 0.1422 11.00000 0.05 0.08 Q10 1 0.7110 0.8068 0.2024 11.00000 0.05 0.08 Q11 1 0.7508 0.7286 0.2104 11.00000 0.05 0.08 Q12 1 0.6667 0.3333 0.2239 10.33333 0.05 0.08 Q13 1 0.3033 0.3502 0.2871 11.00000 0.05 0.07 Q14 1 0.6637 0.4943 0.2176 11.00000 0.05 0.07 Q15 1 0.8785 0.3188 0.0558 11.00000 0.05 0.07 Q16 1 0.6667 0.3333 0.0833 10.16667 0.05 0.07 Q17 1 0.5742 0.4198 0.1873 11.00000 0.05 0.07 Q18 1 0.7833 0.4190 0.1522 11.00000 0.05 0.06 Q19 1 0.6701 0.6852 0.1873 11.00000 0.05 0.06 Q20 1 1.0144 0.5146 0.0423 11.00000 0.05 0.06 ; _shelx_res_checksum 90436 _shelx_hkl_file ; 0 0 -21 9.41648 34.8253 2 0 0 -18 39512.7 671.951 2 0 0 -15 35.1592 31.1570 2 0 0 -12 13086.6 318.705 2 0 0 -9-0.11024 21.0593 2 0 0 -6 26933.7 325.443 2 0 0 -3 2.35033 13.7601 2 0 0 6 26336.5 322.659 2 0 0 9 2.02119 26.7401 2 0 0 12 13177.0 324.519 2 0 0 15-19.6159 31.8379 2 0 0 18 40818.4 935.781 1 0 0 18 40145.4 690.619 2 0 0 21 61.6753 76.9232 1 0 0 21-40.0012 41.4139 2 0 0 24 14475.6 466.871 2 0 0 24 14553.5 661.518 1 0 0 27-65.0932 90.8864 1 0 0 30 546.887 165.389 1 0 1 -22 14709.8 497.804 2 -1 0 -22 14244.9 499.484 2 1 -1 -19 18.5143 20.4401 2 -1 0 -19 61.8554 40.0190 2 0 1 -19 47.0470 48.7699 2 -1 0 -16 60247.3 883.787 2 0 1 -16 60455.0 887.596 2 1 -1 -16 61852.7 617.357 2 0 1 -13-34.2348 43.2220 2 1 -1 -13 5.18112 14.9532 2 -1 0 -13 70.5130 42.3419 2 1 -1 -10 25556.1 271.188 2 -1 0 -10 25784.1 477.755 2 0 1 -10 26045.1 474.415 2 -1 0 -7 21.3689 32.6179 2 1 -1 -7 10.4975 30.0805 1 0 1 -7 35.8206 32.0802 2 -1 0 -4 155741. 903.376 2 0 1 -4 156944. 893.701 2 0 1 -1 27.7523 26.1115 3 -1 0 -1 46.9274 19.3367 3 1 -1 2 113603. 713.599 2 -1 0 2 113638. 546.205 1 1 -1 2 113200. 712.113 1 0 1 2 120437. 655.524 1 1 -1 5 126.076 55.9503 2 0 1 5 62.1839 29.0467 2 -1 0 5 54.0056 32.3817 1 1 -1 5 58.6354 16.0108 3 1 -1 8 1255.92 106.004 2 -1 0 8 1266.43 105.343 1 0 1 8 1150.43 79.9547 2 1 -1 11 33.7555 43.8966 2 0 1 11 1.05855 25.4508 2 -1 0 11-11.3732 44.6070 1 0 1 14 42020.0 609.806 2 1 -1 14 41200.9 729.034 2 -1 0 14 42635.5 790.002 1 0 1 14 38018.9 821.831 1 1 -1 17 22.8140 43.7936 2 0 1 17-5.62010 43.5390 2 -1 0 17-17.8437 52.5678 1 0 1 17-26.0656 66.9213 1 0 1 20 40972.4 708.331 2 0 1 20 42026.3 1033.15 1 1 -1 20 40782.2 840.679 2 -1 0 20 40224.4 959.492 1 0 1 23 27.9362 79.2946 1 0 1 23-24.5024 40.0769 2 1 -1 23-17.0108 45.9024 2 -1 0 23-93.2672 80.0693 1 0 1 26 5101.17 429.886 1 1 -1 26 5320.01 337.716 2 -1 0 26 4960.10 403.757 1 1 -1 26 5188.52 430.386 1 0 1 29 144.898 122.964 1 -1 0 29-149.385 122.749 1 1 -1 29-7.36724 79.9266 1 1 0 -20 39925.7 635.251 2 -1 1 -20 40373.9 828.424 2 0 -1 -20 39674.7 683.307 2 -1 1 -17-17.8755 34.1359 2 1 0 -17 47.7240 37.7009 2 0 -1 -17 49.1495 31.9758 2 -1 1 -14 41907.0 729.826 2 1 0 -14 41605.7 554.805 2 0 -1 -14 41083.4 587.227 2 1 0 -11-14.5257 20.9869 2 -1 1 -11-0.40616 35.0871 2 -1 1 -8 1106.04 101.902 2 1 0 -8 1274.47 76.2274 2 0 -1 -8 1123.35 80.2662 2 1 0 -5 53.1777 29.5256 1 -1 1 -5 53.4983 35.1076 2 0 -1 -5 49.9484 26.6282 2 -1 1 -2 110373. 709.730 2 -1 1 -2 111845. 707.789 1 1 0 1 18.4094 26.5497 2 -1 1 1 31.1179 29.1697 1 -1 1 4 169204. 982.880 1 0 -1 4 169270. 903.218 3 1 0 7 18.6155 37.8437 2 0 -1 7 32.0193 34.9962 2 -1 1 7 28.3121 46.3180 1 -1 1 10 25789.3 550.941 1 1 0 10 26604.6 494.569 2 0 -1 10 25965.9 468.785 2 -1 1 10 26045.1 281.899 2 -1 1 13 32.4948 21.1255 2 0 -1 13-18.1458 34.0986 2 -1 1 13 48.0739 50.3359 1 1 0 13 18.8815 48.7160 2 1 0 16 62649.5 915.080 2 -1 1 16 64531.5 1105.13 1 0 -1 16 62155.7 876.578 2 -1 1 16 63123.2 627.507 2 -1 1 19 15.1979 65.1047 1 1 0 19 7.99425 47.9070 2 1 0 22 16027.2 532.499 2 -1 1 22 14991.7 641.951 1 0 -1 22 16050.4 641.822 1 0 -1 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79.8036 56.7549 3 -3 5 19 179.203 72.3100 1 -2 -3 19 190.857 56.9180 1 3 2 19 133.016 67.7544 2 -5 3 22 4993.03 409.280 1 -3 5 22 4531.28 409.225 1 5 -2 22 4394.61 390.193 2 3 2 22 4477.79 358.819 2 5 -2 25 48.4338 84.4899 2 -5 3 25-50.1316 90.7398 1 3 2 25-42.2527 72.7040 2 -3 5 25 72.6689 121.122 1 3 2 25 116.394 108.550 1 5 -2 28 2623.24 330.859 2 5 -1 -15 12.0469 29.1831 2 4 1 -12 2526.30 200.037 2 -4 5 -12 2260.47 162.750 3 5 -1 -12 2461.09 204.833 1 5 -1 -12 2407.53 162.557 2 4 1 -9 104.145 34.0118 1 5 -1 -9 119.447 53.3343 2 4 1 -9 90.3653 43.8112 2 -5 4 -9 30.7411 23.8591 3 -4 5 -9 93.9850 46.8961 3 5 -1 -9 84.4282 50.3410 1 4 1 -6 30644.1 693.119 2 5 -1 -6 30080.9 645.614 1 4 1 -6 30143.5 471.351 1 -4 5 -6 29801.8 643.240 3 -4 5 -6 30030.6 751.657 1 -5 4 -6 31207.2 805.176 1 1 -5 -6 29104.2 681.633 1 5 -1 -6 29297.3 622.044 2 4 1 -3 1817.17 175.662 2 5 -1 -3 1916.45 165.668 1 4 1 -3 2106.34 134.585 1 -5 4 -3 2121.24 215.351 1 -4 5 -3 1991.47 190.094 2 1 -5 -3 2170.42 169.886 1 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1539.82 217.779 2 -2 7 18 1747.85 256.571 1 2 5 18 1634.89 218.802 3 -7 2 18 1495.53 215.911 1 2 5 18 1885.85 249.444 1 -2 7 21 86.5896 89.3936 1 7 -5 21 220.400 113.459 2 2 5 21 8.10558 64.6870 1 -7 2 21 129.526 106.401 1 2 5 21 24.9587 56.1935 2 -3 7 -13 2762.30 262.434 3 -3 7 -10 25766.0 785.335 3 7 -4 -10 25651.5 569.015 2 -3 7 -7 3263.56 281.931 3 -3 7 -7 3443.53 256.471 1 7 -4 -7 3311.75 228.432 2 -3 7 -4 11463.8 534.260 3 -3 7 -4 12318.0 480.264 1 7 -4 -4 12006.6 467.707 2 3 4 -1 348.400 36.0977 1 7 -4 -1 346.226 88.6210 2 -3 7 -1 299.741 89.4691 1 -3 7 -1 212.832 94.1208 3 3 4 -1 328.315 35.9853 1 -7 3 -1 343.259 101.070 1 3 4 2 12560.8 341.857 1 3 4 2 12572.0 555.985 2 -3 7 2 11936.6 565.444 3 -7 3 2 12183.8 545.933 1 7 -4 2 12345.8 529.452 2 -3 7 2 11918.5 496.782 1 3 4 2 11858.2 537.497 3 -7 3 5 563.543 135.358 1 7 -4 5 515.791 124.804 2 3 4 5 492.680 115.284 3 3 4 5 570.987 126.604 2 -7 3 5 608.245 111.127 2 3 4 5 520.949 95.1575 1 -3 7 5 470.058 110.979 1 3 4 8 23814.6 792.739 2 -3 7 8 23481.9 759.663 1 3 4 8 23373.9 740.651 3 7 -4 8 24166.3 819.010 2 -7 3 8 23377.4 765.140 1 3 4 8 24263.6 668.192 1 -3 7 11 217.041 92.1729 1 7 -4 11 294.302 110.128 2 3 4 11 188.117 83.3019 1 3 4 11 261.504 101.289 2 -7 3 11 90.1981 82.7000 1 3 4 11 199.374 82.1513 3 -3 7 14 5001.01 286.743 2 -3 7 14 5306.03 408.352 1 3 4 14 6003.56 376.159 3 7 -4 14 5571.27 434.196 2 3 4 14 5841.14 400.434 1 -7 3 14 5429.54 397.260 1 3 4 14 5969.64 418.558 2 3 4 17 259.838 97.4443 1 7 -4 17 230.280 104.539 2 -3 7 17 118.224 80.7935 1 3 4 17 391.669 123.401 2 3 4 17 503.671 123.665 3 -7 3 17 241.374 103.848 1 -7 3 20 5129.48 424.408 1 -3 7 20 6095.79 492.665 1 7 -4 20 6402.48 511.506 2 3 4 20 6008.56 472.807 1 3 4 20 5679.21 429.848 2 3 4 23 367.547 129.217 2 -7 3 23 474.365 162.599 1 -4 7 -14 6318.12 366.756 3 7 -3 -11 176.148 55.7379 2 -4 7 -11 135.054 67.5529 3 -4 7 -8 22941.8 710.224 3 -4 7 -8 23399.3 724.416 1 7 -3 -8 22534.5 602.038 2 -4 7 -5 558.932 117.193 1 7 -3 -5 562.617 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2727.55 292.270 1 -7 4 16 7822.16 507.237 1 -4 7 16 8328.05 536.687 1 4 3 16 7690.99 389.321 3 7 -3 16 8927.38 565.587 2 4 3 16 7206.90 475.982 2 -4 7 19 554.982 157.452 1 7 -3 19 546.731 165.628 2 4 3 19 541.477 153.906 2 -7 4 19 671.845 177.073 1 7 -3 22 2718.11 342.942 2 4 3 22 2589.17 333.183 1 4 3 22 2214.46 293.619 2 -7 4 22 2400.27 310.880 1 5 2 -18 1533.37 198.225 2 5 2 -15 1897.48 220.335 2 -5 7 -15 1570.52 170.137 3 5 2 -12 13074.9 558.052 2 -5 7 -12 13350.8 505.041 3 7 -2 -12 14246.3 461.807 2 7 -2 -9 1046.66 140.406 2 -5 7 -9 803.744 137.377 3 5 2 -9 1070.14 168.806 2 5 2 -6 21837.8 727.288 2 -5 7 -6 22063.8 688.870 3 5 2 -6 21998.1 352.660 1 -7 5 -6 22592.0 817.174 1 -5 7 -6 22671.6 755.414 1 7 -2 -6 22425.0 657.093 2 -7 5 -3 301.712 91.7400 1 -5 7 -3 255.442 81.7874 1 7 -2 -3 397.192 109.937 2 5 2 -3 318.354 99.8244 2 -5 7 -3 277.815 90.2352 3 5 2 -3 321.265 55.6928 1 5 2 0 14947.3 610.663 2 2 -7 0 15238.2 507.945 1 -7 5 0 15711.4 661.140 1 -5 7 0 16545.7 644.659 1 7 -2 0 15688.7 596.933 2 5 2 0 15476.1 437.630 1 5 2 3 557.001 100.056 1 -7 5 3 904.707 163.849 1 7 -2 3 552.221 126.467 2 5 2 3 621.516 133.128 2 -5 7 3 738.364 160.603 1 2 -7 3 508.204 91.7479 1 2 -7 6 9932.25 383.336 1 5 2 6 10332.5 450.693 1 -5 7 6 9909.62 430.275 2 7 -2 6 10495.5 532.284 2 -7 5 6 10344.9 544.407 1 -7 5 6 9504.82 395.750 2 5 2 6 10330.1 529.002 2 -5 7 6 9687.89 515.933 1 2 -7 9 516.320 89.3839 1 -5 7 9 575.558 106.187 2 7 -2 9 272.824 102.958 2 5 2 9 644.609 147.410 2 -7 5 9 497.508 132.624 1 -5 7 9 440.515 117.265 1 -5 7 12 25034.9 884.415 1 7 -2 12 24939.6 894.053 2 5 2 12 23074.7 838.390 2 -7 5 12 24781.1 881.763 1 -5 7 15 1837.90 259.522 1 7 -2 15 1544.99 232.841 2 5 2 15 1444.74 223.221 2 -7 5 15 1687.73 242.494 1 -5 7 18 1842.18 271.851 1 7 -2 18 1596.88 257.132 2 5 2 18 1892.46 266.844 2 -7 5 18 2004.04 277.633 1 7 -2 21 215.068 140.119 2 5 2 21 166.529 117.176 2 -7 5 21 88.3550 98.9770 1 6 1 -16 5776.55 359.546 2 7 -1 -13 1044.90 142.271 2 6 1 -13 963.473 157.291 2 -6 7 -13 906.863 123.828 3 6 1 -10 30448.4 848.476 2 -6 7 -10 30500.3 748.644 3 -7 6 -10 30087.4 621.071 3 7 -1 -10 30613.1 777.025 2 7 -1 -7 788.501 138.836 2 6 1 -7 548.582 123.272 2 -6 7 -7 785.600 137.179 3 -7 6 -7 912.322 186.438 1 -6 7 -7 612.471 138.945 1 6 1 -4 5551.22 269.677 1 -7 6 -4 6076.44 430.295 1 -6 7 -4 5548.50 401.401 1 7 -1 -4 5345.07 350.742 2 6 1 -4 5571.82 373.773 2 -7 6 -1 3003.16 303.371 1 -6 7 -1 2954.64 293.921 1 7 -1 -1 3760.33 304.530 2 1 -7 -1 3476.30 236.835 1 6 1 -1 3234.38 294.177 2 6 1 -1 3616.88 236.211 1 1 -7 2 9513.29 349.444 1 -7 6 2 11077.5 573.836 1 -6 7 2 10832.5 559.768 1 6 1 2 10390.9 437.183 1 7 -1 2 11112.2 535.677 2 6 1 2 10676.1 537.239 2 1 -7 5 9862.44 324.470 1 -7 6 5 10492.8 567.736 1 7 -1 5 9830.19 527.119 2 -7 6 5 9351.08 412.941 2 -6 7 5 9907.53 542.096 1 6 1 5 9939.01 529.922 2 7 -1 8 16590.6 704.079 2 6 1 8 17110.0 712.618 2 -7 6 8 17655.6 742.997 1 -6 7 8 17622.9 738.125 1 -6 7 11 2264.83 282.069 1 7 -1 11 1821.44 251.170 2 6 1 11 1879.41 251.076 2 -7 6 11 1767.38 256.069 1 -7 6 14 8535.37 551.142 1 -6 7 14 8630.63 552.773 1 7 -1 14 8581.05 547.286 2 6 1 14 7781.39 517.114 2 7 -1 17 368.147 165.223 2 6 1 17 188.654 107.481 2 -7 6 17 105.651 81.2142 1 -6 7 17 268.542 122.935 1 7 -1 20 2742.70 345.497 2 6 1 20 2741.37 341.130 2 -7 6 20 3183.30 372.119 1 7 0 -14 8030.37 422.198 2 7 0 -11 63.9893 63.9130 2 -7 7 -8 19803.9 620.371 3 7 0 -8 19960.1 697.565 2 -7 7 -5 68.3443 78.3570 1 7 0 -5 42.4560 67.6642 2 -7 7 -2 121.995 71.2819 1 7 0 -2 163.640 97.7733 2 -7 7 1 77.9322 106.955 1 7 0 1 15.8485 65.1846 2 -7 7 4 31881.2 1015.80 1 7 0 4 31858.0 963.159 2 7 0 7 6.48494 65.7526 2 -7 7 7-23.9311 77.2699 1 7 0 10 8494.23 536.144 2 -7 7 10 8276.64 535.914 1 7 0 13-17.0627 69.5999 2 -7 7 13-145.023 101.529 1 -7 7 16 4067.80 413.970 1 7 0 16 4003.89 398.311 2 0 8 -8 2881.70 340.110 3 0 8 -5-40.1752 86.8024 3 0 8 -2 16862.3 795.868 3 8 -8 1-181.919 113.694 2 0 8 1 126.082 112.082 3 0 8 4 5174.90 451.901 3 8 -8 4 5637.20 443.354 2 8 -8 7-61.4757 67.7652 2 0 8 7-78.4343 87.5459 3 0 8 10 5070.88 418.140 2 0 8 10 5877.73 399.271 1 0 8 10 6120.56 497.428 3 8 -8 10 5450.22 467.753 2 0 8 13 25.4389 51.7496 1 0 8 13 5.78123 49.4988 2 0 8 13-22.0136 93.4206 3 0 8 16 3681.71 353.072 2 0 8 16 3843.84 379.339 1 0 8 16 4183.12 428.577 3 -1 8 -9-200.949 117.709 3 1 7 -6 19310.6 830.897 3 -1 8 -6 19002.6 814.677 3 8 -7 -6 18623.6 633.342 2 1 7 -3 1567.43 244.982 3 -1 8 -3 1964.19 271.099 3 8 -7 -3 2198.02 235.987 2 1 7 0 4302.36 390.103 3 -1 8 0 4349.93 388.647 3 8 -7 0 4606.20 365.365 2 -1 8 0 4026.76 257.691 1 1 7 3 3436.45 350.296 3 -1 8 3 3627.25 364.844 3 8 -7 3 3195.43 322.930 2 -1 8 3 3752.67 271.928 1 -1 8 6 12054.0 521.686 1 1 7 6 12591.1 483.011 1 1 7 6 12747.4 666.200 3 -1 8 6 11406.5 647.706 3 -8 1 6 12412.1 543.537 1 7 -8 6 12786.3 652.129 2 8 -7 6 11731.0 627.240 2 -8 1 9 520.494 122.302 1 -1 8 9 301.148 86.7824 1 7 -8 9 534.613 156.787 2 8 -7 9 490.096 134.146 2 1 7 9 454.963 106.809 1 1 7 9 612.535 168.873 3 -1 8 9 652.183 170.389 3 1 7 9 485.492 140.239 2 1 7 12 5826.99 442.322 2 -1 8 12 5172.52 394.083 2 -1 8 12 5696.65 419.700 1 1 7 12 5596.78 458.018 3 1 7 12 6234.91 417.977 1 -1 8 12 6921.96 525.992 3 7 -8 12 5670.24 477.063 2 8 -7 12 5075.69 454.562 2 7 -8 15 23.3519 92.6279 2 8 -7 15 101.590 107.435 2 -1 8 15 126.907 105.820 1 1 7 15 147.014 86.8868 2 -1 8 15 76.3129 58.7974 2 1 7 15 167.097 96.5555 3 -1 8 15 53.2748 87.9896 3 1 7 15 333.559 116.451 1 -1 8 18 3222.96 360.602 1 1 7 18 2720.15 309.206 2 1 7 18 3080.78 347.964 1 1 7 18 2924.93 341.191 3 -1 8 18 3070.04 373.721 3 -2 8 -13 1187.26 222.721 3 -2 8 -10 20836.1 824.783 3 8 -6 -7 300.924 89.7539 2 -2 8 -7 354.936 123.283 3 2 6 -4 4436.89 388.197 3 8 -6 -4 3972.16 302.499 2 -2 8 -4 4569.44 385.633 3 -2 8 -4 4831.20 287.404 1 2 6 -1 3749.32 349.148 3 -2 8 -1 3573.83 344.098 3 8 -6 -1 3702.54 307.452 2 -2 8 -1 3654.48 262.057 1 2 6 2 8831.40 531.430 3 -2 8 2 8289.40 525.175 3 -8 2 2 9098.18 494.815 1 8 -6 2 8797.80 494.059 2 -2 8 2 9678.22 454.139 1 -2 8 5 8208.84 435.143 1 2 6 5 7832.12 494.158 2 2 6 5 7577.70 491.631 3 2 6 5 8298.61 355.371 1 -2 8 5 7652.14 517.173 3 -8 2 5 7506.63 445.155 1 8 -6 5 8531.78 511.708 2 2 6 8 12838.4 632.389 2 -2 8 8 12302.3 570.256 1 2 6 8 11874.4 621.094 3 -2 8 8 12279.5 663.538 3 2 6 8 11799.9 487.832 1 8 -6 8 12219.4 635.019 2 -8 2 8 12538.5 577.501 1 2 6 11 1287.29 183.635 1 -2 8 11 1174.06 191.275 1 8 -6 11 2039.32 284.823 2 -8 2 11 1017.69 176.226 1 2 6 11 1366.52 217.255 2 2 6 11 1403.35 220.452 3 -2 8 11 1409.33 244.074 3 -2 8 14 5572.27 378.819 2 -2 8 14 5543.70 435.867 1 2 6 14 5428.81 424.042 3 -2 8 14 6569.65 519.719 3 2 6 14 5902.92 424.089 1 8 -6 14 5955.50 490.545 2 -8 2 14 5572.64 403.664 1 2 6 14 5753.86 440.666 2 2 6 17 111.670 79.5063 1 -2 8 17 152.581 88.5523 1 -8 2 17 427.115 133.251 1 2 6 17 191.759 87.3609 2 2 6 17 298.997 113.542 3 -2 8 17 339.580 130.514 3 2 6 20 2944.96 347.149 1 2 6 20 3159.47 334.035 2 -3 8 -14 12714.8 612.746 3 -3 8 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3 3 5 13 797.069 147.180 1 8 -5 16 2755.65 343.185 2 -3 8 16 2636.42 322.713 1 3 5 16 2367.22 270.062 3 3 5 16 2377.98 290.704 2 -8 3 16 2618.18 303.694 1 3 5 16 2571.81 292.436 1 -3 8 19-38.8271 64.5102 1 3 5 19 54.5438 91.9632 2 -8 3 19 109.176 124.270 1 -4 8 -15 286.037 96.1269 3 -4 8 -12 1630.13 214.566 3 8 -4 -9 703.636 117.632 2 -4 8 -9 741.678 153.937 3 -4 8 -6 13232.9 603.080 3 -4 8 -6 12860.1 551.712 1 8 -4 -6 12461.4 504.545 2 -4 8 -3 1589.11 201.505 1 8 -4 -3 1490.65 189.929 2 -4 8 -3 1728.64 228.793 3 4 4 -3 1887.85 243.371 2 -8 4 -3 2257.72 267.884 1 4 4 0 23865.1 832.734 2 -4 8 0 25999.1 877.167 3 -8 4 0 25229.4 869.646 1 8 -4 0 23584.8 769.127 2 -4 8 0 24470.3 778.219 1 4 4 3 2020.78 250.600 2 -8 4 3 1920.12 246.316 1 8 -4 3 1757.67 224.295 2 -4 8 3 1472.67 199.705 1 -4 8 3 1743.22 240.588 3 4 4 3 1813.72 150.329 1 -4 8 6 13850.4 623.792 1 4 4 6 14132.7 653.745 2 4 4 6 12727.7 584.020 3 8 -4 6 13102.3 627.676 2 -8 4 6 14271.5 653.415 1 4 4 6 13239.5 476.495 1 8 -4 9 910.503 179.417 2 -8 4 9 1048.63 202.232 1 4 4 9 631.383 149.269 2 4 4 9 697.155 144.116 3 4 4 9 662.788 129.102 1 -4 8 9 388.426 112.216 1 8 -4 12 1773.75 256.584 2 -8 4 12 1468.00 230.451 1 4 4 12 1509.26 233.559 2 4 4 12 1702.48 213.377 3 4 4 12 1982.50 225.708 1 -4 8 12 1857.11 251.215 1 -4 8 15 415.231 136.868 1 8 -4 15 242.092 124.510 2 4 4 15 431.960 147.513 2 4 4 15 203.285 92.8409 3 -8 4 15 301.857 158.391 1 4 4 15 308.668 116.394 1 -4 8 18 8004.05 574.403 1 8 -4 18 7971.19 581.807 2 4 4 18 7720.38 526.455 1 4 4 18 8013.74 543.063 2 -8 4 18 8704.13 582.191 1 4 4 21 60.4143 73.9714 2 -8 4 21 135.837 127.641 1 5 3 -16 2475.31 282.362 2 -5 8 -13 786.530 145.319 3 5 3 -13 881.696 180.762 2 5 3 -10 10666.1 555.622 2 -5 8 -10 11043.1 523.737 3 8 -3 -10 11004.1 454.071 2 5 3 -7 3624.72 327.094 2 -5 8 -7 3326.37 303.249 3 -5 8 -7 3346.04 305.613 1 8 -3 -7 3741.07 281.783 2 5 3 -4 14034.1 636.430 2 -5 8 -4 14183.2 620.887 3 -8 5 -4 14431.7 688.039 1 -5 8 -4 13616.7 607.333 1 8 -3 -4 13889.3 568.039 2 -8 5 -1 1440.93 221.446 1 -5 8 -1 1004.05 173.158 1 8 -3 -1 1236.12 183.371 2 5 3 -1 1266.84 198.428 2 -5 8 -1 1047.75 184.030 3 5 3 2 14618.5 659.648 2 -8 5 2 14584.2 678.291 1 8 -3 2 14573.2 634.697 2 -5 8 2 15070.5 650.885 1 -8 5 5 26.5871 88.4043 1 8 -3 5-12.4645 83.2757 2 5 3 5-10.4450 75.3203 2 -5 8 5 59.3432 55.0328 1 -5 8 8 3268.75 327.177 1 8 -3 8 2926.78 317.304 2 -8 5 8 3548.60 343.977 1 5 3 8 3400.26 334.264 2 8 -3 11 171.745 97.8110 2 5 3 11 36.1215 82.9841 2 -8 5 11 76.1172 90.2605 1 -5 8 11 81.4356 66.3144 1 -5 8 14 12765.7 687.068 1 8 -3 14 11642.8 664.539 2 5 3 14 12383.5 662.100 2 -8 5 14 12996.9 689.497 1 8 -3 17 40.1409 109.535 2 5 3 17 211.552 120.023 2 -8 5 17-207.547 135.717 1 -5 8 17-40.8898 67.6551 1 -8 5 20 3086.81 368.020 1 5 3 20 3218.10 369.167 2 6 2 -14 5782.63 402.914 2 8 -2 -11 1054.22 151.696 2 6 2 -11 1501.74 218.347 2 -6 8 -11 1443.15 179.429 3 6 2 -8 12451.6 601.660 2 -6 8 -8 12816.9 558.731 3 -6 8 -8 12975.4 636.342 1 8 -2 -8 12846.7 537.640 2 6 2 -5 8752.85 502.175 2 -6 8 -5 7686.00 448.925 3 -8 6 -5 8081.42 528.462 1 -6 8 -5 8180.19 500.297 1 8 -2 -5 8244.39 449.828 2 6 2 -2 8312.02 493.649 2 -8 6 -2 8415.40 533.673 1 -6 8 -2 8881.01 523.002 1 8 -2 -2 8502.98 474.005 2 -8 6 1 3502.24 346.605 1 -6 8 1 3177.29 315.099 1 8 -2 1 3472.64 319.698 2 6 2 1 3537.99 332.165 2 -8 6 4 4676.57 400.599 1 8 -2 4 4387.98 367.901 2 -6 8 4 4539.15 382.613 1 6 2 4 4839.53 392.577 2 8 -2 7 66.5836 83.7430 2 -8 6 7 217.521 111.234 1 6 2 7 93.8920 90.0853 2 -6 8 7 411.771 132.436 1 -6 8 10 21439.0 866.516 1 8 -2 10 21746.9 876.509 2 -8 6 10 20687.7 863.050 1 6 2 10 20639.9 847.084 2 8 -2 13 941.359 202.134 2 6 2 13 866.235 184.370 2 -8 6 13 1074.57 213.080 1 -6 8 13 1263.96 228.074 1 6 2 16 2991.48 345.252 2 -8 6 16 3144.29 354.905 1 8 -2 16 3861.21 401.879 2 -6 8 16 3320.58 374.381 1 8 -1 -12 6198.07 379.863 2 7 1 -12 6336.15 420.930 2 8 -1 -9 625.021 134.155 2 7 1 -9 573.714 140.928 2 -7 8 -9 563.100 119.643 3 -7 8 -6 12315.2 555.182 3 -8 7 -6 11731.5 653.282 1 -7 8 -6 12668.0 658.349 1 8 -1 -6 12061.9 566.382 2 7 1 -6 11588.0 585.030 2 -8 7 -3 3342.24 347.527 1 -7 8 -3 3765.33 359.824 1 8 -1 -3 3136.02 304.244 2 7 1 -3 3522.85 334.768 2 -8 7 0 4931.88 420.475 1 -7 8 0 4959.54 417.843 1 8 -1 0 4588.85 372.625 2 7 1 0 4594.52 388.481 2 -8 7 3 1970.27 273.778 1 -7 8 3 1911.41 266.136 1 8 -1 3 1559.65 227.570 2 7 1 3 1471.01 231.345 2 -8 7 6 19055.2 834.190 1 8 -1 6 18459.5 786.584 2 -7 8 6 19270.2 828.821 1 7 1 6 19184.6 802.212 2 8 -1 9 118.172 99.3036 2 7 1 9-72.1494 84.9661 2 -8 7 9-111.693 113.785 1 -7 8 9 105.614 87.4736 1 8 -1 12 2970.99 342.235 2 -7 8 12 2782.16 339.868 1 7 1 12 2821.61 334.682 2 -8 7 12 3368.02 373.848 1 8 -1 15 362.850 156.956 2 7 1 15 18.5678 107.565 2 -8 7 15 100.079 106.509 1 -7 8 15 90.3306 97.3261 1 8 0 -10 5729.23 409.827 2 8 0 -7-33.8747 93.0329 2 -8 8 -7-15.6255 55.8818 3 -8 8 -7 15.4041 69.1266 1 -8 8 -4 5060.20 443.380 1 8 0 -4 5105.91 403.069 2 -8 8 -1-72.2446 102.921 1 8 0 -1 153.330 121.998 2 -8 8 2 17476.1 817.868 1 8 0 2 16271.4 738.948 2 -8 8 5-116.524 145.311 1 8 0 5 61.1718 106.336 2 8 0 8 2716.67 328.063 2 -8 8 8 2937.53 343.196 1 8 0 11-38.1519 77.9341 2 -8 8 11 164.456 109.492 1 9 -9 6 575.143 161.628 2 0 9 9-164.503 104.056 2 -1 9 -10 3021.60 362.405 3 -1 9 -7-78.5199 88.7133 3 1 8 -4 4529.97 440.453 3 -1 9 -4 5908.58 494.685 3 9 -8 -4 5308.24 385.672 2 9 -8 -1 471.793 156.693 2 1 8 -1 120.763 94.9805 3 -1 9 -1 229.767 120.898 3 1 8 2 9453.12 622.964 3 -1 9 2 10123.8 650.345 3 9 -8 2 9939.85 589.775 2 9 -8 5 11.3804 88.1704 2 1 8 5 85.2603 93.0337 3 -1 9 5 15.3446 83.4996 3 9 -8 8 2013.46 294.094 2 1 8 8 2433.43 322.252 3 -1 9 8 2454.46 337.818 3 1 8 8 2291.83 303.765 2 1 8 11 252.073 119.973 3 -1 9 11 67.7664 71.3205 2 1 8 14 3119.61 351.433 2 -1 9 14 2902.88 330.124 1 -2 9 -11 98.9976 121.432 3 -2 9 -8 9436.26 600.364 3 9 -7 -5 21.8712 67.8504 2 -2 9 -5 69.3390 77.2378 3 9 -7 -2 1796.06 232.909 2 2 7 -2 1533.11 255.926 3 -2 9 -2 1431.41 245.168 3 9 -7 1 274.987 124.272 2 2 7 1 166.353 90.8623 3 -2 9 1 389.963 136.991 3 2 7 4 13624.0 700.499 2 2 7 4 13691.1 719.483 3 -2 9 4 12751.0 709.194 3 9 -7 4 13286.9 674.457 2 -2 9 4 13483.6 582.609 1 9 -7 7 250.959 117.551 2 2 7 7 133.045 101.226 3 -2 9 7 69.8393 112.974 3 2 7 7 153.218 121.932 2 -2 9 7 342.385 114.750 1 -9 2 7-3.35665 66.6134 1 2 7 10 4609.04 418.551 2 -2 9 10 4164.02 365.470 1 2 7 10 3664.96 379.437 3 -2 9 10 3935.02 419.487 3 9 -7 10 4527.28 431.461 2 -9 2 10 3891.33 341.072 1 2 7 13 36.3467 82.1436 3 -2 9 13-23.7412 57.7664 2 -2 9 16 4482.73 430.543 1 2 7 16 5137.89 458.761 3 2 7 16 4707.90 429.002 2 -3 9 -12 5991.54 468.450 3 -3 9 -9 993.202 232.626 3 -3 9 -6 5952.27 468.296 3 9 -6 -6 7045.19 408.406 2 -3 9 -3 2.57929 60.2399 1 9 -6 -3 131.451 86.2260 2 -3 9 -3 258.569 114.962 3 3 6 0 9137.87 571.829 2 3 6 0 9058.13 570.986 3 -3 9 0 9782.19 602.329 3 9 -6 0 9866.04 542.388 2 -3 9 0 9007.41 471.752 1 9 -6 3 68.8712 108.289 2 3 6 3 433.750 142.287 3 -3 9 3 431.697 112.770 1 -3 9 3 391.292 140.204 3 3 6 3 178.389 99.0160 2 -9 3 3 593.045 174.859 1 -3 9 6 8431.01 496.989 1 3 6 6 8746.96 559.727 2 3 6 6 7904.90 528.207 3 -3 9 6 8713.74 586.982 3 -9 3 6 8290.38 519.752 1 9 -6 6 8059.94 534.877 2 -9 3 9 542.576 148.793 1 9 -6 9 618.285 170.648 2 3 6 9 329.266 128.686 3 3 6 9 254.740 117.295 2 -3 9 9 657.161 190.694 3 -3 9 9 384.041 132.248 1 3 6 12 3249.95 358.029 2 -3 9 12 3260.05 338.495 1 3 6 12 3242.90 341.063 3 -3 9 12 3727.21 411.140 3 9 -6 12 3428.33 382.883 2 -9 3 12 3285.79 345.460 1 -3 9 15 227.079 113.815 1 3 6 15 32.9945 61.3401 1 -9 3 15 343.139 127.395 1 3 6 15 130.360 81.1515 2 3 6 15 235.419 110.146 3 3 6 18 3884.02 383.710 1 -4 9 -13 308.797 141.119 3 -4 9 -10 1070.01 208.599 3 9 -5 -7 400.068 102.025 2 -4 9 -7 112.027 91.1199 3 -4 9 -7 524.513 126.453 1 4 5 -4 12646.8 660.262 2 -4 9 -4 11424.6 621.723 3 -4 9 -4 13760.9 595.637 1 9 -5 -4 11998.5 555.216 2 9 -5 -1 985.543 181.530 2 -4 9 -1 1157.16 187.473 1 -4 9 -1 1342.39 237.390 3 4 5 -1 970.913 192.372 2 -9 4 -1 1063.80 209.402 1 4 5 2 16367.2 756.615 2 -4 9 2 15436.8 743.839 3 -9 4 2 16515.3 752.051 1 9 -5 2 15912.3 698.007 2 -4 9 2 14224.2 633.543 1 -9 4 5 228.118 127.720 1 9 -5 5 451.441 154.123 2 4 5 5 97.0906 85.1930 2 -4 9 5 398.960 127.136 1 -4 9 5 245.748 109.407 3 -9 4 8 2186.69 283.627 1 9 -5 8 1636.61 253.688 2 4 5 8 1610.53 228.943 3 4 5 8 1689.17 254.261 2 -4 9 8 1853.39 278.599 3 -4 9 8 2060.06 267.400 1 9 -5 11 0.74664 101.454 2 -9 4 11 4.73717 113.838 1 4 5 11 121.133 95.8167 2 4 5 11-65.8933 68.3319 3 -4 9 11 1.60844 109.584 3 -4 9 11 319.552 122.121 1 4 5 11-93.2163 68.2623 1 4 5 14 3065.62 310.374 3 -9 4 14 3009.01 349.222 1 4 5 14 3449.22 330.527 1 -4 9 14 2777.47 330.555 1 4 5 14 3126.46 353.561 2 -9 4 17-160.880 102.456 1 4 5 17 81.7574 93.5772 2 4 5 17 50.4746 93.0783 1 5 4 -17 69.7338 91.4486 2 5 4 -14 3046.74 330.443 2 -5 9 -11 106.139 87.2634 3 5 4 -11-150.192 149.336 2 9 -4 -8 1855.63 207.670 2 -5 9 -8 1391.99 212.653 3 5 4 -8 1778.69 255.726 2 -5 9 -5 299.998 109.274 1 9 -4 -5 506.255 135.228 2 -5 9 -5 515.055 162.501 3 5 4 -5 235.347 116.244 2 5 4 -2 16595.4 748.594 2 -5 9 -2 15038.1 704.902 3 -9 5 -2 16550.0 772.289 1 -5 9 -2 15803.8 683.637 1 9 -4 -2 15515.9 663.696 2 -9 5 1 946.533 192.986 1 9 -4 1 1422.18 216.210 2 -5 9 1 1072.50 189.799 1 5 4 1 1100.19 209.717 2 -5 9 1 1179.39 220.876 3 5 4 4 12150.3 656.298 2 -5 9 4 13508.0 706.297 3 -9 5 4 12371.0 669.772 1 9 -4 4 12335.5 644.302 2 -5 9 4 11858.5 619.185 1 -9 5 7 293.421 140.871 1 9 -4 7 341.287 131.464 2 5 4 7 385.124 151.978 2 -5 9 7 303.452 128.899 1 5 4 10 877.146 152.152 1 9 -4 10 1050.81 214.063 2 -9 5 10 1005.81 212.181 1 5 4 10 797.925 181.154 2 -5 9 10 622.866 165.978 1 5 4 13 57.5226 62.0668 1 9 -4 13-25.3127 82.0368 2 -9 5 13 81.2966 98.9672 1 5 4 13 107.517 94.5815 2 -5 9 13-128.818 96.3465 1 5 4 16 8078.69 527.918 1 -9 5 16 8973.91 616.528 1 5 4 19-23.1742 86.1969 1 6 3 -15 269.728 144.253 2 6 3 -12 3255.95 340.627 2 9 -3 -9 461.510 120.981 2 6 3 -9 713.822 217.092 2 -6 9 -9 324.484 114.848 3 6 3 -6 8115.12 529.739 2 -6 9 -6 8113.34 502.598 3 -6 9 -6 7530.07 496.939 1 9 -3 -6 8401.61 473.770 2 -6 9 -3 473.001 144.015 1 9 -3 -3 351.826 128.972 2 6 3 -3 365.168 136.005 2 -6 9 -3 336.289 129.888 3 -9 6 -3 395.479 145.362 1 6 3 0 9904.72 583.206 2 -6 9 0 10165.4 592.706 3 -9 6 0 9510.07 605.355 1 -6 9 0 9025.18 552.946 1 9 -3 0 9355.79 542.382 2 -9 6 3-50.6155 97.9398 1 9 -3 3 38.7926 93.3532 2 -6 9 3-45.0950 105.946 1 6 3 3 136.364 128.789 2 -9 6 6 6156.69 485.494 1 9 -3 6 6417.27 481.225 2 -6 9 6 6214.01 479.492 1 6 3 6 6682.42 499.243 2 9 -3 9 440.396 140.600 2 -9 6 9 901.217 202.589 1 6 3 9 478.563 136.933 2 -6 9 9 579.045 167.085 1 -6 9 12 5836.73 493.176 1 9 -3 12 5586.13 488.363 2 -9 6 12 5854.47 488.856 1 6 3 12 6251.71 503.301 2 -9 6 15-71.8881 135.120 1 7 2 -13 75.1972 92.4607 2 7 2 -10 3951.99 368.261 2 9 -2 -7-1.59732 77.1160 2 -7 9 -7 69.6688 79.1406 3 -7 9 -7 52.8834 74.0787 1 -7 9 -4 12785.0 628.269 3 -9 7 -4 13919.5 744.943 1 -7 9 -4 12928.4 688.355 1 9 -2 -4 13283.1 634.785 2 7 2 -4 14285.1 699.572 2 -9 7 -1 305.066 139.001 1 -7 9 -1 101.467 80.4623 1 9 -2 -1 492.810 161.795 2 7 2 -1 307.496 145.338 2 -9 7 2 1885.09 281.306 1 -7 9 2 1517.72 254.334 1 9 -2 2 1417.71 232.203 2 7 2 2 1942.50 276.451 2 -9 7 5 110.329 100.728 1 9 -2 5 230.352 120.965 2 -7 9 5-18.2214 95.4900 1 7 2 5-73.7279 82.4156 2 9 -2 8 9876.26 625.473 2 -9 7 8 11508.5 696.651 1 -7 9 8 10123.5 640.753 1 7 2 8 10729.0 646.643 2 9 -2 11-50.3974 126.043 2 7 2 11 37.0623 87.5811 2 -9 7 11 47.7217 107.075 1 -7 9 11-12.8158 79.2179 1 8 1 -11 763.162 189.417 2 9 -1 -8 2254.34 279.161 2 8 1 -8 2334.35 291.262 2 -8 9 -5 26.7548 72.7679 1 9 -1 -5 171.893 136.082 2 8 1 -5 168.063 127.637 2 -8 9 -5 202.358 96.1036 3 -9 8 -5-43.3233 76.7151 1 -9 8 -2 10927.8 677.535 1 -8 9 -2 9834.74 633.574 1 9 -1 -2 10274.1 605.859 2 8 1 -2 9470.41 585.286 2 -9 8 1 303.183 120.967 1 -8 9 1 372.828 134.002 1 8 1 1 194.885 73.9733 2 -9 8 4 5439.47 482.152 1 -8 9 4 5826.16 497.398 1 9 -1 4 5529.91 461.005 2 8 1 4 5444.00 465.443 2 -9 8 7 22.4991 100.786 1 9 -1 7-6.10429 80.8365 2 8 1 7 163.404 106.929 2 -8 9 7-75.3652 134.303 1 9 0 -9-75.1321 87.6927 2 9 0 -6 562.539 162.513 2 9 0 -3 101.413 88.9446 2 9 0 0 21869.5 919.641 2 9 0 3 376.130 189.705 2 10 -9 1 413.313 138.717 2 10 -8 0 3309.18 350.334 2 10 -8 3 759.630 189.303 2 -3 10 -10 7950.35 579.927 3 -3 10 -7 582.681 176.106 3 -3 10 -4 3332.01 377.933 3 10 -7 -1 175.769 126.765 2 -3 10 -1 128.744 129.730 3 3 7 -1 81.6110 75.3554 2 3 7 2 3990.61 414.066 2 3 7 2 4572.21 443.284 3 -3 10 2 4058.76 421.797 3 10 -7 2 4208.62 394.423 2 10 -7 5 966.900 209.089 2 3 7 5 943.580 208.775 3 -10 3 5 1315.85 235.218 1 3 7 8 4092.96 417.169 3 -10 3 8 4211.63 394.181 1 -3 10 8 4148.48 379.449 1 3 7 11 386.005 164.206 3 -3 10 11 473.317 157.771 1 -4 10 -14 3675.73 381.793 3 -4 10 -11 603.692 164.882 3 -4 10 -8 2486.86 311.762 3 -4 10 -5 1.49532 87.5465 3 4 6 -5-10.6840 110.785 2 4 6 -2 11118.3 668.234 2 -4 10 -2 11133.4 667.490 3 10 -6 -2 10425.1 578.468 2 10 -6 1 105.847 129.627 2 -4 10 1 38.0307 69.8988 1 4 6 1 8.36324 91.0210 2 -4 10 1-55.7380 89.6795 3 10 -6 4 2321.93 304.067 2 -4 10 4 1783.51 244.183 1 4 6 4 1854.20 282.358 2 -4 10 4 1746.87 278.904 3 -10 4 4 1702.96 283.664 1 10 -6 7 88.7866 107.673 2 4 6 7 205.008 114.497 3 -4 10 7 352.091 127.073 1 -4 10 10 5298.27 454.786 1 4 6 10 5662.90 471.611 3 -10 4 10 5006.77 449.192 1 -10 4 13 784.095 178.664 1 4 6 13 563.034 162.410 3 -5 10 -12 1809.83 258.643 3 5 5 -12 832.294 193.398 2 -5 10 -9-34.6440 102.721 3 5 5 -9-26.5238 94.9802 2 5 5 -6 4504.81 427.430 2 -5 10 -6 5002.91 438.523 3 -5 10 -6 4946.70 392.268 1 -5 10 -3 98.0986 113.452 1 10 -5 -3 14.0971 97.4293 2 5 5 -3 260.530 129.941 2 -5 10 -3-117.224 123.587 3 5 5 0 9100.80 605.133 2 -5 10 0 9456.99 616.345 3 -10 5 0 9443.34 621.659 1 10 -5 0 8655.75 546.208 2 -5 10 0 9242.24 554.430 1 -10 5 3-110.995 97.8999 1 10 -5 3-114.528 133.916 2 -5 10 3-215.528 107.874 1 5 5 3 159.634 126.166 2 -5 10 3 214.647 101.240 3 5 5 6 4897.65 453.676 2 -5 10 6 5003.92 471.892 3 -10 5 6 4633.41 434.467 1 10 -5 6 4203.81 416.968 2 -5 10 6 4514.90 409.120 1 -10 5 9 77.1890 84.8572 1 -5 10 9 59.7267 85.1188 1 -10 5 12 1917.44 300.654 1 6 4 -13 719.578 174.181 2 6 4 -10 5744.02 480.152 2 -6 10 -10 5175.81 424.633 3 6 4 -7 431.964 153.945 2 -6 10 -7 353.823 163.311 3 -6 10 -7 321.477 117.429 1 -6 10 -4 2207.46 289.343 1 10 -4 -4 1962.64 257.044 2 6 4 -4 1812.44 272.777 2 -6 10 -4 2326.92 310.639 3 -6 10 -1 139.608 113.223 1 10 -4 -1 76.8019 129.084 2 6 4 -1 20.1900 76.8981 2 -6 10 -1-68.4850 110.961 3 -10 6 -1 77.7729 114.009 1 6 4 2 10663.7 660.001 2 -6 10 2 10738.1 656.691 3 -10 6 2 10046.5 650.064 1 10 -4 2 10419.0 622.827 2 -6 10 2 9646.23 606.076 1 -10 6 5 5.62056 82.0286 1 10 -4 5-23.8475 84.6768 2 -6 10 5-35.3199 89.9175 1 6 4 5 62.3215 102.852 2 -6 10 5 45.0885 106.401 3 -10 6 8 2209.79 314.745 1 10 -4 8 2843.72 358.053 2 -6 10 8 2436.97 319.271 1 7 3 -11 183.162 104.058 2 7 3 -8 3744.56 386.762 2 -7 10 -8 3469.48 349.368 3 -7 10 -5 1188.18 219.889 1 10 -3 -5 1242.13 208.810 2 7 3 -5 1328.07 235.013 2 -7 10 -5 851.542 202.536 3 -7 10 -2 4094.89 396.280 3 -10 7 -2 3472.65 400.770 1 -7 10 -2 3595.26 377.443 1 10 -3 -2 4366.22 403.530 2 7 3 -2 4549.61 439.269 2 -10 7 1 173.823 118.927 1 -7 10 1 133.292 111.127 1 10 -3 1 250.700 141.152 2 7 3 1 214.696 123.062 2 -7 10 1 38.2558 83.6826 3 -10 7 4 2852.13 363.908 1 10 -3 4 3749.89 392.699 2 -7 10 4 3563.50 388.292 1 -7 10 7 433.099 145.887 1 8 2 -9 20.7740 97.9490 2 10 -2 -6 6848.73 488.746 2 8 2 -6 6895.33 525.557 2 -8 10 -3 411.870 139.918 1 10 -2 -3 819.718 194.011 2 8 2 -3 394.346 141.072 2 -8 10 -3 784.225 189.671 3 -8 10 0 3744.22 411.742 1 10 -2 0 2944.22 344.444 2 10 -2 3 1712.23 274.612 2 10 -1 -4 4796.19 436.345 2 11 -7 0 2868.60 338.785 2 -11 4 6 957.110 223.645 1 11 -6 -1 137.991 106.388 2 11 -6 2 1370.25 242.900 2 -5 11 5 107.463 99.2537 1 -6 11 -2 1769.92 275.008 1 11 -5 -2 1798.84 270.427 2 -6 11 1 247.155 129.845 1 11 -5 1 100.232 91.1675 2 -6 11 4 4643.42 448.779 1 -7 11 -6 1311.65 238.555 3 -7 11 -3 326.306 136.207 1 11 -4 -3 296.753 119.109 2 11 -4 0 2792.93 339.585 2 0 0 0 0.00 0.00 0 TITL exp_257_4_330_00 in R3c REM R3c (#161 in standard setting) CELL 0.71073 8.216033 8.216033 23.000457 90.0000 90.0000 120.0000 ZERR 6.00 0.000288 0.000288 0.001028 0.0000 0.0000 0.0000 LATT -3 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -y,-x, z+1/2 SYMM -x+y, y, z+1/2 SYMM x, x-y, z+1/2 SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 64297 data_Mn290 _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 'C4 H10 Mn N2 O6' _chemical_formula_weight 237.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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 trigonal _space_group_IT_number 161 _space_group_name_H-M_alt 'R 3 c :H' _space_group_name_Hall 'R 3 -2"c' _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' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' _cell_length_a 8.2117(2) _cell_length_b 8.2117(2) _cell_length_c 22.9478(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1340.11(9) _cell_formula_units_Z 6 _cell_measurement_temperature 290(1) _cell_measurement_reflns_used 3325 _cell_measurement_theta_min 3.3470 _cell_measurement_theta_max 29.1740 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.763 _exptl_crystal_F_000 726 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _exptl_absorpt_coefficient_mu 1.480 _exptl_absorpt_correction_T_min 0.92804 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.946 _oxdiff_exptl_absorpt_empirical_full_max 1.078 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 290(1) _diffrn_ambient_environment air _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.6249 _diffrn_reflns_number 4964 _diffrn_reflns_av_unetI/netI 0.0136 _diffrn_reflns_av_R_equivalents 0.0186 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.370 _diffrn_reflns_theta_max 29.391 _diffrn_reflns_theta_full 28.000 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 761 _reflns_number_gt 713 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.988 _reflns_Friedel_fraction_max 0.957 _reflns_Friedel_fraction_full 0.997 _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 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _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 inversion 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^)+(0.0319P)^2^+0.4073P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.0085(8) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.49(6) _chemical_absolute_configuration ? _refine_ls_number_reflns 761 _refine_ls_number_parameters 51 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0189 _refine_ls_R_factor_gt 0.0164 _refine_ls_wR_factor_ref 0.0472 _refine_ls_wR_factor_gt 0.0454 _refine_ls_goodness_of_fit_ref 0.973 _refine_ls_restrained_S_all 0.984 _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 Mn1 Mn 0.3333 0.6667 0.16792(16) 0.01889(18) Uani 1 3 d S T P . . O1 O 0.5639(6) 0.6852(6) 0.22152(6) 0.0329(11) Uani 1 1 d . . . . . O2 O 0.3491(6) 0.4562(6) 0.11461(7) 0.0318(10) Uani 1 1 d . . . . . C1 C 0.5548(7) 0.5554(6) 0.2538(4) 0.0299(5) Uani 1 1 d . . . . . H1 H 0.4383 0.4463 0.2567 0.036 Uiso 1 1 calc R U . . . N1 N 0.749(2) 0.340(4) 0.0822(10) 0.0358(18) Uani 0.3333 1 d . U P . . H1A H 0.8718 0.4234 0.0814 0.043 Uiso 0.3333 1 calc R U P . . H1B H 0.7362 0.2256 0.0812 0.043 Uiso 0.3333 1 calc R U P . . N2 N 0.663(6) 0.365(5) 0.0322(8) 0.051(7) Uiso 0.3333 1 d . . P . . H2A H 0.5598 0.2417 0.0226 0.076 Uiso 0.3333 1 d R U P . . H2C H 0.6047 0.4199 0.0446 0.076 Uiso 0.3333 1 d R U P . . C2 C 0.668(7) 0.362(5) 0.1380(7) 0.036(6) Uiso 0.3333 1 d . . P . . H2D H 0.6097 0.4365 0.1312 0.054 Uiso 0.3333 1 calc R U P . . H2E H 0.7665 0.4233 0.1663 0.054 Uiso 0.3333 1 calc R U P . . H2F H 0.5759 0.2404 0.1523 0.054 Uiso 0.3333 1 calc R 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 Mn1 0.0185(2) 0.0185(2) 0.0196(2) 0.000 0.000 0.00927(10) O1 0.033(3) 0.030(2) 0.0357(17) 0.0062(17) -0.0076(18) 0.0164(18) O2 0.028(2) 0.030(2) 0.0401(19) -0.0145(19) -0.0064(16) 0.0166(17) C1 0.033(3) 0.018(2) 0.0360(12) 0.0089(19) 0.001(2) 0.0101(6) N1 0.030(5) 0.023(3) 0.054(4) -0.002(3) 0.004(5) 0.013(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 Mn1 O2 2.173(4) 3_565 ? Mn1 O2 2.173(4) 2_665 ? Mn1 O2 2.173(4) . ? Mn1 O1 2.198(4) . ? Mn1 O1 2.199(4) 2_665 ? Mn1 O1 2.199(4) 3_565 ? O1 C1 1.269(8) . ? O2 C1 1.209(9) 12_454 ? C1 O2 1.209(9) 18_554 ? C1 H1 0.9300 . ? N1 N2 1.42(3) . ? N1 C2 1.50(2) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N2 H2A 0.9659 . ? N2 H2C 0.8514 . ? C2 H2D 0.9600 . ? C2 H2E 0.9600 . ? C2 H2F 0.9600 . ? 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 O2 Mn1 O2 91.41(18) 3_565 2_665 ? O2 Mn1 O2 91.41(18) 3_565 . ? O2 Mn1 O2 91.41(18) 2_665 . ? O2 Mn1 O1 179.5(2) 3_565 . ? O2 Mn1 O1 88.08(17) 2_665 . ? O2 Mn1 O1 88.76(16) . . ? O2 Mn1 O1 88.08(16) 3_565 2_665 ? O2 Mn1 O1 88.76(16) 2_665 2_665 ? O2 Mn1 O1 179.5(2) . 2_665 ? O1 Mn1 O1 91.75(17) . 2_665 ? O2 Mn1 O1 88.76(16) 3_565 3_565 ? O2 Mn1 O1 179.5(2) 2_665 3_565 ? O2 Mn1 O1 88.08(17) . 3_565 ? O1 Mn1 O1 91.75(17) . 3_565 ? O1 Mn1 O1 91.75(17) 2_665 3_565 ? C1 O1 Mn1 125.5(4) . . ? C1 O2 Mn1 126.1(3) 12_454 . ? O2 C1 O1 126.47(18) 18_554 . ? O2 C1 H1 116.8 18_554 . ? O1 C1 H1 116.8 . . ? N2 N1 C2 113(2) . . ? N2 N1 H1A 109.0 . . ? C2 N1 H1A 109.0 . . ? N2 N1 H1B 109.0 . . ? C2 N1 H1B 109.0 . . ? H1A N1 H1B 107.8 . . ? N1 N2 H2A 105.7 . . ? N1 N2 H2C 105.1 . . ? H2A N2 H2C 101.7 . . ? N1 C2 H2D 109.5 . . ? N1 C2 H2E 109.5 . . ? H2D C2 H2E 109.5 . . ? N1 C2 H2F 109.5 . . ? H2D C2 H2F 109.5 . . ? H2E C2 H2F 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1A O1 0.89 2.59 3.12(3) 119.3 10_664 N1 H1A O2 0.89 2.05 2.86(2) 151.9 3_665 N1 H1B O1 0.89 2.04 2.88(2) 157.2 11_544 N1 H1B O2 0.89 2.50 3.27(3) 145.3 2_655 N2 H2C O1 0.85 2.68 3.16(4) 117.4 12_454 C2 H2D O2 0.96 2.26 3.13(4) 150.0 . _refine_diff_density_max 0.176 _refine_diff_density_min -0.161 _refine_diff_density_rms 0.038 _shelx_res_file ; 290.res created by SHELXL-2014/7 TITL exp_257_2_230_00 in R3c REM R3c (#161 in standard setting) CELL 0.71073 8.211732 8.211732 22.947849 90.0000 90.0000 120.0000 ZERR 6.00 0.000232 0.000232 0.000739 0.0000 0.0000 0.0000 LATT -3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -Y, -X, 0.5+Z SYMM -X+Y, Y, 0.5+Z SYMM X, X-Y, 0.5+Z SFAC C O Mn N H UNIT 24 36 6 12 60 L.S. 50 BOND FMAP 2 PLAN 20 acta 56 htab bond $h free N1 N1_$5 free N1 N1_$6 free N1 n2_$6 free N1 c2_$5 free N1 c2_$6 free N1 n2_$5 free n2 n2_$5 free n2 n2_$6 free n2 N1_$5 free n2 N1_$6 free c2 c2_$5 free c2 c2_$6 free c2 N1_$6 free c2 N1_$5 eqiv $1 -y, x-y, z eqiv $2 -x+y, -x, z eqiv $3 -x+y-2/3, y-1/3, z+1/6 eqiv $4 -x+y-1/3, y+1/3, z-1/6 eqiv $5 -y+1, x-y, z eqiv $6 -x+y+1, -x+1, z EQIV $7 -x+y+2/3, y+1/3, z-1/6 isor 0.005 N1 twin EQIV $8 -y+5/3, -x+4/3, z-1/6 HTAB N1 O1_$8 HTAB N1 O2_$6 EQIV $9 -x+y+2/3, y-2/3, z-1/6 HTAB N1 O1_$9 HTAB N1 O2_$5 EQIV $10 x-1/3, x-y+1/3, z-1/6 HTAB n2 O1_$10 HTAB c2 O2 WGHT 0.031900 0.407300 EXTI 0.008462 BASF 0.49304 FVAR 2.50680 MN1 3 0.333333 0.666667 0.167922 10.33333 0.01855 0.01855 = 0.01956 0.00000 0.00000 0.00927 O1 2 0.563915 0.685172 0.221517 11.00000 0.03330 0.03027 = 0.03570 0.00619 -0.00756 0.01642 O2 2 0.349077 0.456221 0.114607 11.00000 0.02801 0.02994 = 0.04011 -0.01450 -0.00644 0.01655 C1 1 0.554755 0.555416 0.253833 11.00000 0.03274 0.01760 = 0.03603 0.00886 0.00109 0.01008 AFIX 43 H1 5 0.438253 0.446341 0.256686 11.00000 -1.20000 AFIX 0 N1 4 0.749294 0.339904 0.082243 10.33333 0.03037 0.02271 = 0.05447 -0.00199 0.00436 0.01336 AFIX 23 H1A 5 0.871753 0.423358 0.081410 10.33333 -1.20000 H1B 5 0.736209 0.225616 0.081162 10.33333 -1.20000 AFIX 0 N2 4 0.662765 0.365068 0.032192 10.33333 0.05051 AFIX 7 H2A 5 0.559832 0.241678 0.022610 10.33333 -1.50000 H2C 5 0.604730 0.419872 0.044575 10.33333 -1.50000 AFIX 0 C2 1 0.668074 0.361989 0.138000 10.33333 0.03599 AFIX 133 H2D 5 0.609720 0.436505 0.131203 10.33333 -1.50000 H2E 5 0.766450 0.423262 0.166319 10.33333 -1.50000 H2F 5 0.575907 0.240380 0.152277 10.33333 -1.50000 AFIX 0 HKLF 4 REM exp_257_2_230_00 in R3c REM R1 = 0.0164 for 713 Fo > 4sig(Fo) and 0.0189 for all 761 data REM 51 parameters refined using 7 restraints END WGHT 0.0212 0.3977 REM Instructions for potential hydrogen bonds HTAB N1 O1_$8 HTAB N1 O2_$6 HTAB N1 O1_$9 HTAB N1 O2_$5 HTAB C2 O2 REM Highest difference peak 0.176, deepest hole -0.161, 1-sigma level 0.038 Q1 1 0.4529 0.6442 0.1957 11.00000 0.05 0.15 Q2 1 0.4254 0.4919 0.2849 11.00000 0.05 0.15 Q3 1 0.4911 0.4255 0.2184 11.00000 0.05 0.15 Q4 1 0.3147 0.5347 0.1369 11.00000 0.05 0.15 Q5 1 0.4408 0.4764 0.1063 11.00000 0.05 0.13 Q6 1 0.6470 0.7714 0.2300 11.00000 0.05 0.13 Q7 1 0.5865 0.6395 0.2100 11.00000 0.05 0.12 Q8 1 0.2998 0.3766 0.1252 11.00000 0.05 0.11 Q9 1 0.7600 0.4533 0.2230 11.00000 0.05 0.10 Q10 1 0.5312 0.3639 0.1260 11.00000 0.05 0.09 Q11 1 0.6069 0.2360 -0.0183 11.00000 0.05 0.09 Q12 1 0.4798 0.4370 0.1317 11.00000 0.05 0.09 Q13 1 0.7109 0.8018 0.2027 11.00000 0.05 0.09 Q14 1 0.6667 0.3333 0.0116 10.33333 0.05 0.08 Q15 1 0.6138 0.5453 0.2410 11.00000 0.05 0.08 Q16 1 0.6667 0.3333 0.2186 10.33333 0.05 0.08 Q17 1 0.6667 0.3333 -0.0508 10.33333 0.05 0.08 Q18 1 0.6978 0.4238 0.1861 11.00000 0.05 0.08 Q19 1 0.6585 0.6122 0.1733 11.00000 0.05 0.08 Q20 1 0.3081 0.5462 0.2786 11.00000 0.05 0.08 ; _shelx_res_checksum 55107 _shelx_hkl_file ; 0 0 -30 526.242 161.763 4 0 0 -27-55.2267 82.3861 4 0 0 -24 16665.7 687.704 4 0 0 -21-24.2668 57.1105 4 0 0 -21 25.3736 42.1773 2 0 0 -18 46301.4 969.922 4 0 0 -18 43461.3 714.560 2 0 0 -15 35.9413 52.0567 4 0 0 -15-32.4700 37.7381 2 0 0 -12 15372.7 447.806 4 0 0 -12 14431.7 333.849 2 0 0 -9 29.4381 30.7005 2 0 0 -9 5.81083 39.3743 4 0 0 -6 27775.9 334.331 2 0 0 -6 29369.0 427.181 4 0 0 -3 14.5774 16.1709 3 0 0 -3 8.77868 12.5458 2 0 0 6 28464.6 364.099 3 0 0 6 29476.8 344.450 2 0 0 6 29124.2 429.214 4 0 0 9 34.9112 36.6477 4 0 0 9 14.4279 30.0614 2 0 0 9 51.5250 32.3379 3 0 0 12 13758.4 419.479 4 0 0 12 15146.9 375.465 3 0 0 12 15362.6 354.306 2 0 0 15 29.2201 38.0504 2 0 0 15-10.0533 38.6402 3 0 0 15 65.0149 65.1768 4 0 0 18 45071.8 742.733 2 0 0 18 46217.3 996.958 1 0 0 18 44953.4 804.988 3 0 0 21 96.6081 54.1764 3 0 0 21-15.1953 46.0224 2 0 0 21 71.0129 65.4514 1 0 0 24 16458.5 507.492 2 0 0 24 16327.4 714.826 1 0 0 27 10.0964 89.5495 1 0 1 -31 162.911 111.840 4 -1 0 -31-60.3870 90.9540 4 -1 0 -28 1233.15 233.844 4 0 1 -28 1285.64 231.847 4 1 -1 -28 1422.36 226.042 4 -1 0 -25 8.21568 86.1907 4 0 1 -25 128.057 99.0580 4 1 -1 -25 21.2211 58.4674 4 0 1 -22 18176.5 712.526 4 0 1 -22 17081.9 530.627 2 -1 0 -22 17223.1 686.955 4 1 -1 -22 17255.0 625.841 4 -1 0 -22 16329.7 531.494 2 0 1 -19 77.0824 46.4256 2 -1 0 -19-13.5138 53.9660 2 0 1 -19 99.9094 73.1254 4 1 -1 -19 27.9988 49.8155 4 -1 0 -19-36.0648 68.3552 4 1 -1 -19 24.5001 26.7303 2 0 1 -16 70754.3 1178.86 4 1 -1 -16 69733.5 639.864 2 -1 0 -16 66436.9 938.992 2 0 1 -16 72430.9 986.216 3 0 1 -16 68103.2 938.663 2 1 -1 -16 71462.6 1033.85 4 -1 0 -16 69466.5 1153.14 4 1 -1 -13 26.5124 18.2380 2 0 1 -13-65.8871 67.4336 4 0 1 -13-34.7739 45.4790 3 1 -1 -13 7.48377 36.2904 4 0 1 -13-4.20521 35.0640 2 -1 0 -13 19.2988 28.7069 2 -1 0 -13-50.5239 61.0515 4 0 1 -10 27273.8 584.276 4 -1 0 -10 27899.9 576.907 4 0 1 -10 26791.1 488.718 2 0 1 -10 27866.7 492.270 3 1 -1 -10 27459.3 481.528 4 -1 0 -10 27092.5 497.494 2 1 -1 -10 27121.9 278.010 2 0 1 -7 26.2920 35.8386 3 1 -1 -7 70.9384 31.5631 4 0 1 -7 31.8198 47.1560 4 -1 0 -7 49.5329 49.9274 4 0 1 -7-16.9117 31.6752 2 1 -1 -7-33.8861 37.7030 1 -1 0 -7 4.25575 29.5532 2 0 1 -4 162444. 924.152 2 -1 0 -4 161855. 944.365 2 -1 0 -4 164915. 995.177 4 1 -1 -1-1.84675 17.9421 2 -1 0 -1 35.4634 18.5472 3 -1 0 -1 31.2136 18.3037 5 0 1 -1 6.11413 26.2101 3 0 1 2 114637. 619.754 4 -1 0 2 118355. 728.823 3 1 -1 2 115807. 740.474 2 0 1 2 120555. 655.233 1 -1 0 2 117810. 554.893 1 1 -1 2 116055. 708.125 4 0 1 2 118205. 694.895 5 1 -1 2 116239. 731.237 1 1 -1 5 116.625 41.5663 4 -1 0 5 36.4421 36.7242 1 1 -1 5 75.7287 18.7280 3 0 1 5 111.254 38.3686 4 0 1 5 95.4525 31.1195 2 1 -1 5 68.2297 49.3884 2 -1 0 5 73.1652 38.3944 3 0 1 5 48.1508 39.1423 1 -1 0 8 2015.04 130.703 1 0 1 8 2047.17 129.391 4 1 -1 8 2211.36 93.6432 3 1 -1 8 2177.35 144.163 2 0 1 8 2292.78 113.740 2 -1 0 8 2122.44 143.044 3 1 -1 8 2053.09 152.142 4 0 1 11-0.61053 29.7480 4 0 1 11 75.1070 33.6274 2 1 -1 11 22.3216 26.9025 3 -1 0 11 55.8871 42.4790 3 1 -1 11 15.7422 37.2607 4 1 -1 11 9.29254 46.1330 2 -1 0 11 57.7700 43.5295 1 1 -1 14 41894.7 860.448 4 -1 0 14 41725.4 763.162 3 1 -1 14 42921.3 591.894 3 0 1 14 43773.4 801.267 4 0 1 14 42003.5 614.846 2 0 1 14 41746.9 851.937 1 1 -1 14 43480.4 764.156 2 -1 0 14 42932.0 808.443 1 0 1 14 42582.2 712.063 3 0 1 17-17.6244 46.3674 2 -1 0 17 21.2975 40.0928 3 0 1 17 106.783 73.6303 1 0 1 17-14.4403 47.7664 4 0 1 17-44.7921 45.8941 3 -1 0 17 20.4840 68.5276 1 1 -1 17 10.8356 44.7861 2 1 -1 17 14.1478 31.3062 3 0 1 20 48468.4 780.977 2 1 -1 20 48273.6 929.675 2 -1 0 20 46019.3 1041.79 1 0 1 20 50089.0 1138.82 1 0 1 20 46803.6 890.613 3 1 -1 20 46886.6 772.532 3 0 1 23-24.0128 72.3599 1 1 -1 23-10.0385 52.9301 2 0 1 23 27.5702 43.7375 2 -1 0 23-68.7129 89.9310 1 -1 0 26 5770.56 446.921 1 0 1 26 5413.94 448.979 1 1 -1 26 6296.97 472.665 1 0 1 29-2.36984 85.4065 1 1 -1 29-55.9621 84.3373 1 -1 0 29-69.0308 90.9979 1 1 0 -29-19.6903 90.4864 4 -1 1 -29-61.3560 92.8283 4 0 -1 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384.351 2 -4 4 -14 13031.0 580.081 4 4 0 -14 12520.9 561.613 3 0 -4 -14 13445.9 477.993 4 4 0 -11 123.592 76.8948 3 -4 4 -11 4.38088 19.2486 3 4 0 -11 22.8775 33.1950 1 4 0 -11 26.3317 32.9272 2 -4 4 -11 11.1522 64.1859 4 4 0 -8 642.101 125.176 3 4 0 -8 644.938 86.0351 1 -4 4 -8 590.678 76.6221 3 4 0 -8 840.831 107.417 2 0 -4 -8 692.675 117.121 5 -4 4 -8 641.639 116.518 4 -4 4 -5-7.51023 53.4545 1 4 0 -5 8.62734 35.5044 1 4 0 -5 51.3758 69.3545 3 4 0 -5-8.08046 37.4980 2 0 -4 -5-6.22253 51.2912 5 4 0 -5 17.0932 41.3128 4 -4 4 -5 82.2244 56.3757 2 -4 4 -5 72.0047 55.0025 4 0 -4 -2 96689.7 935.877 1 4 0 -2 100488. 1204.92 3 4 0 -2 100682. 1191.69 2 -4 4 -2 102028. 1249.54 2 4 0 -2 101058. 1006.95 1 -4 4 -2 99363.6 1044.35 4 -4 4 -2 100950. 1307.24 1 4 0 -2 100053. 1184.31 4 0 -4 1-16.3044 46.7548 3 -4 4 1-39.6108 43.4658 2 -4 4 1-46.1915 66.6934 1 4 0 1 1.75281 34.6880 1 4 0 1-12.4955 44.0036 3 4 0 1 73.6719 66.6341 2 0 -4 1-14.3003 23.7590 1 -4 4 1 23.2150 26.4939 4 4 0 1-38.4700 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616.986 4 -5 1 -3 12607.2 477.151 2 -5 1 -3 12003.5 393.427 3 5 -4 -3 12544.9 496.628 1 1 4 -3 12251.3 489.106 3 5 -4 -3 11637.3 405.066 2 -1 5 -3 11797.7 471.363 3 4 -5 -3 11814.2 476.398 1 -4 -1 -3 11751.8 433.733 5 -1 5 -3 12117.3 352.161 1 5 -4 -3 12117.1 292.466 4 -4 -1 -3 11460.9 423.593 3 -5 1 -3 12459.4 472.171 4 -1 5 0 126389. 1178.33 1 5 -4 0 125690. 1554.84 1 -5 1 0 125784. 1387.89 3 4 -5 0 121107. 1497.68 1 4 -5 0 125330. 1436.09 2 1 4 0 126894. 867.820 1 -4 -1 0 125008. 1444.80 3 1 4 0 125834. 1550.45 3 -1 5 0 124692. 1558.61 3 -4 -1 0 126644. 1349.80 5 -5 1 0 126080. 1391.46 1 -5 1 0 126446. 1443.79 2 5 -4 0 125573. 1156.05 4 5 -4 0 126953. 1431.33 2 -5 1 0 125043. 1405.26 4 4 -5 3 2318.07 212.483 1 1 4 3 1882.69 138.777 1 -1 5 3 2023.51 164.822 1 -4 -1 3 2029.79 196.374 3 1 4 3 1985.22 201.422 3 -1 5 3 2261.23 218.124 3 -5 1 3 1826.41 165.749 1 -5 1 3 2072.31 132.559 5 1 4 3 2188.04 196.805 4 4 -5 3 1919.25 193.193 2 5 -4 3 2003.90 169.437 4 -5 1 3 1983.68 189.729 3 5 -4 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5162.02 387.555 2 5 -2 25-52.1379 82.0924 2 3 2 25 124.083 75.5045 2 -5 3 25 55.7314 93.3578 1 3 2 25 162.882 109.812 1 -3 5 25 243.461 151.586 1 5 -2 28 3762.54 401.253 2 4 1 -27 501.961 155.977 4 4 1 -24 5661.48 480.735 3 -1 -4 -24 4723.93 387.449 4 -4 5 -24 4079.85 429.700 4 -5 4 -24 5577.21 499.059 4 4 1 -24 4153.01 381.987 4 -1 -4 -21 495.879 132.029 4 1 -5 -21 283.746 91.7309 4 4 1 -21 393.903 163.253 3 5 -1 -21 392.279 109.963 4 4 1 -21 390.700 121.795 4 -4 5 -21 738.618 185.547 4 -5 4 -21 408.950 145.390 4 5 -1 -18 27078.6 930.677 3 4 1 -18 26838.5 920.271 3 4 1 -18 27027.0 850.042 4 5 -1 -18 27136.3 742.442 4 -4 5 -18 27561.2 958.745 4 -5 4 -18 27026.6 948.063 4 -1 -4 -18 26605.4 809.409 4 -1 -4 -15 64.0004 67.7333 4 5 -1 -15 67.7245 63.5795 3 4 1 -15 117.024 80.2581 3 -5 4 -15 8.49021 73.3238 4 5 -1 -15 156.853 45.3711 2 -4 5 -15 89.8705 37.7698 3 -4 5 -15 174.039 102.043 4 5 -1 -12 2299.22 245.678 3 4 1 -12 2063.25 234.454 3 -4 5 -12 2627.97 169.523 3 -4 5 -12 2515.23 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154.850 2 -4 8 9 875.588 172.498 1 -4 8 12 2078.38 271.432 1 4 4 12 2268.74 254.823 3 8 -4 12 2184.37 296.337 2 4 4 12 1931.22 268.665 2 -8 4 12 2403.96 289.722 1 4 4 12 2005.61 229.884 1 -4 8 15 251.793 118.936 1 4 4 15 622.455 151.428 1 8 -4 15 370.114 137.057 2 4 4 15 527.631 151.528 2 4 4 15 404.331 111.342 3 -8 4 15 649.843 187.823 1 -4 8 18 10026.1 647.302 1 8 -4 18 10701.4 692.262 2 4 4 18 9181.47 576.941 1 4 4 18 10602.2 632.102 2 -8 4 18 9728.73 609.364 1 4 4 21 210.759 114.079 2 4 4 21 272.871 102.470 1 -8 4 21 97.2308 102.159 1 5 3 -16 3317.95 378.858 3 5 3 -16 2813.91 297.883 2 -5 8 -16 3041.03 361.229 4 -8 5 -16 3117.26 354.575 4 5 3 -13 1014.58 210.709 3 -5 8 -13 919.488 152.017 3 5 3 -13 768.496 170.924 2 -5 8 -13 1036.74 208.809 4 -8 5 -13 875.237 179.011 4 5 3 -10 13339.2 688.228 3 5 3 -10 12698.1 613.522 2 -5 8 -10 12709.4 555.278 3 3 -8 -10 13080.5 594.834 5 -5 8 -10 13006.3 629.846 4 -8 5 -10 11953.4 606.067 4 8 -3 -10 13183.2 499.335 2 5 3 -7 5238.86 398.494 2 5 3 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4.60717 31.0776 4 5 3 8 3332.70 340.777 2 -5 8 8 3403.82 330.499 1 5 3 8 3363.32 299.662 3 8 -3 8 3471.96 347.682 2 -8 5 8 3479.15 349.197 1 8 -3 11 271.637 98.9593 2 5 3 11 398.601 128.594 2 5 3 11 369.200 103.538 3 -8 5 11 455.115 148.973 1 -5 8 11 297.090 124.845 1 -5 8 14 14255.5 733.380 1 5 3 14 15295.9 613.135 3 8 -3 14 16160.6 805.359 2 5 3 14 15676.2 759.365 2 -8 5 14 16362.3 777.625 1 -5 8 17 62.1035 87.0437 1 8 -3 17 198.234 115.530 2 5 3 17 131.157 108.375 2 -8 5 17 94.5089 80.9983 1 -8 5 20 3954.74 418.644 1 5 3 20 2893.06 341.398 1 5 3 20 3869.09 406.421 2 6 2 -20 3556.09 393.071 4 -6 8 -17 313.882 144.179 4 -8 6 -17 199.309 90.9000 4 6 2 -14 6509.96 434.111 2 6 2 -14 7848.80 566.008 3 -6 8 -14 6864.39 503.380 4 -8 6 -14 7107.67 511.326 4 8 -2 -11 1336.24 222.939 3 8 -2 -11 1517.04 182.835 2 6 2 -11 1768.93 267.565 3 -6 8 -11 1424.41 179.751 3 6 2 -11 1845.06 240.944 2 2 -8 -11 1974.36 257.385 5 -6 8 -11 1279.98 212.208 4 -8 6 -11 1901.30 245.142 4 8 -2 -8 13591.0 671.105 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6 4 5691.92 445.315 1 8 -2 4 5678.80 434.135 2 -6 8 4 4917.67 405.297 1 8 -2 7 229.922 125.336 2 6 2 7 285.089 114.926 3 6 2 7 362.256 120.061 2 -8 6 7 192.609 115.906 1 -6 8 7 211.850 128.869 1 -6 8 10 25979.9 968.166 1 6 2 10 25077.8 772.609 3 8 -2 10 26502.7 988.698 2 -8 6 10 26357.3 988.375 1 6 2 10 26089.4 973.575 2 8 -2 13 1497.31 250.036 2 6 2 13 1797.66 269.874 2 -8 6 13 1401.31 239.213 1 -6 8 13 1478.09 255.896 1 -8 6 16 4333.93 428.045 1 -6 8 16 4605.94 446.523 1 8 -2 16 3903.39 411.983 2 6 2 16 4523.39 429.591 2 8 -1 -15 569.120 188.941 3 7 1 -15 407.648 149.141 3 -7 8 -15 143.384 118.809 4 -8 7 -15 702.397 183.258 4 7 1 -12 7681.93 469.381 2 8 -1 -12 8472.82 580.859 3 7 1 -12 7324.28 545.003 3 -7 8 -12 7162.70 496.654 4 -8 7 -12 7510.41 508.773 4 8 -1 -12 7835.00 433.551 2 8 -1 -9 497.448 146.370 3 7 1 -9 570.717 159.013 3 8 -1 -9 613.446 135.825 2 7 1 -9 608.492 148.383 2 -7 8 -9 595.240 120.511 3 1 -8 -9 549.046 150.498 5 -1 -7 -9 636.647 175.137 5 -7 8 -9 562.369 141.947 4 -8 7 -9 683.623 149.933 4 7 1 -6 14260.4 655.428 2 8 -1 -6 14366.7 688.624 3 7 1 -6 13491.3 678.988 3 -7 8 -6 15144.4 607.932 3 1 -8 -6 13232.5 662.486 5 -1 -7 -6 13966.7 700.179 5 -8 7 -6 14046.9 726.596 1 -7 8 -6 13999.0 700.184 1 -7 8 -6 14067.4 593.324 4 -8 7 -6 14624.8 612.389 4 8 -1 -6 13843.0 618.031 2 7 1 -3 3879.96 352.714 2 8 -1 -3 3499.20 328.592 3 7 1 -3 4266.85 373.839 3 1 -8 -3 3696.54 354.536 5 -1 -7 -3 3949.41 371.123 5 -8 7 -3 4502.04 414.185 1 -7 8 -3 3802.53 366.471 1 -7 8 -3 3955.39 288.345 4 -8 7 -3 3584.44 275.524 4 8 -1 -3 3471.87 327.552 2 8 -1 0 5490.35 390.469 3 7 1 0 5370.58 395.508 3 -7 8 0 5336.68 292.386 4 -8 7 0 5495.07 450.984 1 -7 8 0 5719.72 449.103 1 -8 7 0 5231.52 291.572 4 8 -1 0 5301.09 408.028 2 7 1 0 5211.70 412.801 2 8 -1 3 2103.26 233.397 3 7 1 3 2208.88 254.802 3 -8 7 3 2143.48 285.864 1 8 -1 3 1543.39 231.678 2 7 1 3 1919.52 260.069 2 -7 8 3 1785.28 255.426 1 8 -1 6 23251.7 704.336 3 7 1 6 22507.1 747.076 3 -8 7 6 24194.0 952.162 1 8 -1 6 21916.8 882.007 2 -7 8 6 25639.9 969.402 1 7 1 6 22133.2 886.179 2 8 -1 9-95.1927 114.289 2 7 1 9 92.9455 80.1898 2 -8 7 9 22.1784 75.0106 1 -7 8 9 57.9814 80.3723 1 -7 8 12 3420.48 386.806 1 8 -1 12 3883.15 405.787 2 7 1 12 4063.60 406.606 2 -8 7 12 4314.91 427.804 1 8 -1 15 235.662 137.002 2 7 1 15 411.697 159.563 2 -8 7 15 584.373 177.423 1 -7 8 15 600.138 179.760 1 -8 8 -16 5668.57 495.596 4 8 0 -13 118.079 150.181 3 -8 8 -13 102.381 96.4657 4 8 0 -10 7793.05 562.118 3 0 -8 -10 6624.49 508.209 5 -8 8 -10 7077.94 482.566 4 8 0 -10 7484.88 473.562 2 8 0 -7 71.4413 96.3080 3 8 0 -7 110.600 103.957 2 0 -8 -7 62.7998 73.6623 5 -8 8 -7 49.7137 58.9531 4 8 0 -4 5517.84 434.359 3 0 -8 -4 5611.56 459.517 5 -8 8 -4 5832.13 481.098 1 -8 8 -4 5857.40 370.124 4 8 0 -4 5984.60 451.632 2 -8 8 -1-82.8064 99.2122 1 8 0 -1 65.6010 81.4982 3 8 0 -1 260.461 142.896 2 0 -8 -1 99.6000 77.3101 5 8 0 2 20743.7 766.949 3 -8 8 2 20613.3 893.758 1 8 0 2 18906.1 815.267 2 8 0 5 52.6343 85.2853 3 8 0 5 163.915 118.934 2 -8 8 5-48.5795 110.313 1 -8 8 8 3774.35 400.334 1 8 0 8 3253.29 368.292 2 8 0 11-11.6558 79.0366 2 -8 8 11 21.4960 88.4865 1 9 -9 3 72.6027 102.003 2 9 -9 6 766.675 195.501 2 0 9 9 106.585 97.1898 2 -1 9 -10 3688.51 397.184 3 -1 9 -10 3617.21 400.439 4 -9 1 -10 3640.38 402.350 4 1 8 -7 269.132 111.513 3 -1 9 -7 396.338 143.059 3 1 8 -4 6220.04 520.898 3 -1 9 -4 6445.77 524.208 3 9 -8 -4 6224.61 434.480 2 9 -8 -1 402.901 134.943 2 1 8 -1 648.283 176.322 3 -1 9 -1 578.805 159.414 3 1 8 2 12874.2 739.759 3 -1 9 2 13076.6 758.712 3 9 -8 2 12482.0 675.563 2 9 -8 5 9.35671 91.5167 2 1 8 5-79.8150 86.3336 3 -8 -1 5-30.7968 61.5732 5 8 -9 8 3064.29 369.474 2 9 -8 8 2741.71 350.865 2 1 8 8 3045.62 369.853 3 -1 9 8 2521.03 341.387 3 1 8 8 2344.21 315.293 2 1 8 11 838.353 203.120 2 1 8 14 3711.30 390.714 2 -2 9 -17-59.0071 103.292 3 -2 9 -14 3535.75 383.075 3 -9 2 -11-32.4296 100.792 4 2 7 -11 82.1280 126.805 3 -2 9 -11 90.9727 117.058 3 -2 9 -11 54.8581 129.082 4 2 7 -8 12311.5 718.326 3 -2 9 -8 12093.1 682.259 3 -2 9 -8 12500.7 686.636 4 -9 2 -8 11010.1 652.853 4 9 -7 -5 128.542 91.0967 2 2 7 -5 167.295 93.4815 3 -2 9 -5 151.466 120.482 3 -2 9 -5 82.2336 82.5669 4 9 -7 -2 1915.57 246.102 2 2 7 -2 1810.42 274.581 3 -2 9 -2 1730.70 269.644 3 9 -7 1 472.293 159.315 2 2 7 1 203.118 101.811 3 -2 9 1 335.009 132.387 3 -7 -2 1 256.995 103.562 5 2 7 4 16462.3 802.821 3 -2 9 4 16740.9 834.952 3 -7 -2 4 15718.3 671.010 5 9 -7 4 16550.7 769.492 2 -2 9 4 16140.8 640.837 1 -9 2 7 214.287 95.0599 1 9 -7 7 39.4297 108.434 2 2 7 7-1.45224 84.4157 3 -2 9 7 190.374 126.686 3 2 7 7 150.938 98.3079 2 -7 -2 7 6.79214 75.2655 5 -2 9 7 27.0166 51.3297 1 2 7 10 5021.85 448.960 2 -2 9 10 4914.32 399.864 1 2 7 10 4680.41 436.333 3 -2 9 10 5049.15 474.545 3 -7 -2 10 4916.07 377.884 5 9 -7 10 5444.55 485.416 2 -9 2 10 5207.09 394.565 1 2 7 13-27.0989 91.7418 3 2 7 13 110.981 83.8908 2 2 7 16 5992.62 495.109 2 -2 9 16 6103.61 503.588 1 2 7 16 5935.94 504.047 3 -3 9 -15 26.8871 111.809 3 3 6 -12 5585.81 496.871 3 -3 9 -12 5896.53 469.177 3 -3 9 -12 6989.29 538.576 4 -9 3 -12 7000.98 533.521 4 -9 3 -9 720.617 183.284 4 3 6 -9 943.919 223.270 3 -3 9 -9 980.952 208.991 3 -3 9 -9 779.127 175.781 4 3 6 -6 8030.08 563.837 3 -3 9 -6 7376.24 514.776 3 -3 9 -6 7153.25 488.099 4 9 -6 -6 8109.43 451.420 2 -9 3 -6 7477.71 506.873 4 -9 3 -3 330.358 110.449 4 -3 9 -3 178.151 79.5372 1 9 -6 -3 237.124 107.709 2 3 6 -3 281.266 138.682 3 -3 9 -3 174.116 117.300 3 6 -9 -3 224.153 83.8100 5 -6 -3 -3 441.927 147.325 5 -3 9 -3 69.4321 69.6863 4 3 6 0 12661.4 685.685 3 -3 9 0 11859.7 672.095 3 -6 -3 0 11137.3 590.279 5 -3 9 0 12945.0 587.814 4 9 -6 0 11321.0 590.701 2 -3 9 0 11369.6 532.472 1 -9 3 3 702.942 165.676 1 9 -6 3 502.486 160.720 2 -3 9 3 471.298 120.396 1 3 6 3 257.328 102.731 3 -3 9 3 419.343 149.239 3 3 6 3 777.405 182.663 2 -6 -3 3 313.195 121.804 5 -3 9 6 9843.36 539.684 1 3 6 6 10173.0 621.339 2 3 6 6 9729.94 595.193 3 -3 9 6 9965.48 638.335 3 -6 -3 6 10248.8 566.338 5 -9 3 6 10194.3 571.770 1 9 -6 6 10276.7 612.068 2 9 -6 9 804.131 191.709 2 -9 3 9 922.712 189.051 1 3 6 9 956.072 196.664 3 3 6 9 830.321 190.988 2 -3 9 9 649.497 167.225 3 -3 9 9 975.697 188.911 1 3 6 12 4176.27 410.302 2 -3 9 12 4089.67 388.027 1 3 6 12 3671.59 368.173 3 -3 9 12 4142.80 424.239 3 9 -6 12 3620.54 399.997 2 -9 3 12 3929.60 366.969 1 -3 9 15 351.274 156.317 1 -9 3 15 142.163 103.970 1 3 6 15 74.5088 82.9711 2 3 6 15 99.1029 89.5843 3 4 5 -13 75.7628 103.654 3 -4 9 -13 90.8604 107.221 3 -4 9 -13 3.74274 73.0898 4 -9 4 -13-5.19907 113.126 4 4 5 -10 1192.56 230.622 3 -4 9 -10 1051.36 200.142 3 -4 9 -10 801.037 191.597 4 -9 4 -10 1219.41 215.630 4 -9 4 -7 493.266 135.175 4 9 -5 -7 515.319 118.400 2 4 5 -7 680.673 178.915 3 -4 9 -7 898.302 198.602 3 5 -9 -7 556.778 125.239 5 -4 9 -7 559.279 145.656 4 4 5 -4 15447.7 750.971 2 4 5 -4 15689.2 764.904 3 -4 9 -4 14131.4 699.231 3 5 -9 -4 14699.7 596.593 5 -5 -4 -4 15061.7 713.188 5 -4 9 -4 15164.2 656.773 4 -4 9 -4 14638.1 621.741 1 9 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367.436 3 4 5 14 3972.89 354.196 1 -9 4 14 3752.07 385.007 1 -9 4 17 30.8974 92.1223 1 4 5 17-114.119 94.4086 1 5 4 -17 302.556 141.610 2 5 4 -14 3670.11 371.651 2 -5 9 -14 4168.20 419.645 4 -9 5 -14 3512.47 382.452 4 5 4 -11 133.891 96.5084 3 -5 9 -11 69.0574 76.8893 3 5 4 -11 97.8093 136.000 2 -5 9 -11 98.6599 106.926 4 -9 5 -11 82.3869 93.9175 4 5 4 -8 1981.67 286.258 3 -5 9 -8 2350.58 274.921 3 5 4 -8 2040.58 279.134 2 4 -9 -8 2081.73 245.663 5 9 -4 -8 2061.53 223.085 2 -5 9 -8 1986.30 253.515 4 -9 5 -8 2409.94 284.507 4 -9 5 -5 243.478 101.971 4 -5 9 -5 370.777 124.098 1 9 -4 -5 339.163 92.7089 2 5 4 -5 490.077 135.505 3 -5 9 -5 398.069 137.458 3 5 4 -5 404.476 152.331 2 4 -9 -5 318.692 103.382 5 -4 -5 -5 191.361 91.6840 5 -5 9 -5 63.1710 73.5541 4 5 4 -2 18876.2 821.850 2 5 4 -2 19063.6 819.451 3 -5 9 -2 19160.6 801.440 3 -4 -5 -2 19587.0 821.052 5 -9 5 -2 18372.0 818.441 1 -5 9 -2 18807.1 671.612 4 -5 9 -2 19219.1 764.403 1 9 -4 -2 18767.6 738.344 2 -9 5 -2 19594.2 695.732 4 -9 5 1 1641.02 259.463 1 9 -4 1 2040.34 273.380 2 -5 9 1 1597.08 233.951 1 5 4 1 1796.83 249.093 3 5 4 1 1906.08 266.194 2 -4 -5 1 2079.50 272.692 5 -5 9 1 1987.70 274.183 3 -5 9 1 1563.41 182.528 4 5 4 4 15853.4 768.000 2 5 4 4 14233.2 683.243 3 -5 9 4 15011.3 745.652 3 -9 5 4 16132.5 768.567 1 9 -4 4 15365.6 729.884 2 -5 9 4 15529.7 712.350 1 9 -4 7 542.982 165.111 2 -9 5 7 856.094 216.482 1 5 4 7 619.294 152.062 3 5 4 7 618.332 173.229 2 -5 9 7 776.002 164.019 1 9 -4 10 1065.23 223.591 2 -9 5 10 1407.43 256.238 1 5 4 10 1107.65 191.481 3 5 4 10 947.803 198.008 2 -5 9 10 1252.00 224.968 1 9 -4 13-47.3070 88.4678 2 5 4 13 122.491 76.0647 1 5 4 13 97.1955 87.9557 2 5 4 13-10.8011 82.7173 3 -9 5 13 104.959 97.9077 1 -5 9 13 32.2036 93.9777 1 -9 5 16 11986.7 712.269 1 5 4 16 10942.7 618.028 1 5 4 19 159.027 92.9327 1 6 3 -15 341.664 129.178 2 -6 9 -15 382.614 162.635 4 -9 6 -15 384.422 146.347 4 6 3 -12 4185.34 395.770 2 6 3 -12 4135.08 426.249 3 -6 9 -12 3824.86 383.762 4 -9 6 -12 3603.35 372.680 4 9 -3 -9 772.577 138.945 2 6 3 -9 636.840 175.810 3 -6 9 -9 716.833 154.644 3 6 3 -9 634.740 172.857 2 3 -9 -9 806.848 171.080 5 -3 -6 -9 941.847 212.612 5 -6 9 -9 776.924 171.110 4 -9 6 -9 852.699 176.746 4 6 3 -6 10295.4 603.612 2 6 3 -6 10363.7 627.972 3 -6 9 -6 10435.3 565.487 3 3 -9 -6 10612.7 581.577 5 -3 -6 -6 9820.68 608.874 5 -6 9 -6 10569.8 594.880 1 -6 9 -6 9770.48 524.507 4 -9 6 -6 10550.6 549.358 4 9 -3 -6 10464.1 538.963 2 -9 6 -3 349.601 108.463 4 -9 6 -3 340.819 135.863 1 -6 9 -3 435.401 133.935 1 9 -3 -3 357.628 104.729 2 6 3 -3 586.071 157.449 3 6 3 -3 445.786 142.048 2 3 -9 -3 567.236 151.079 5 -6 9 -3 561.702 153.871 3 -3 -6 -3 412.918 137.387 5 -6 9 -3 514.804 127.151 4 6 3 0 11951.3 658.080 2 6 3 0 11745.2 630.701 3 -6 9 0 11495.2 625.686 3 -3 -6 0 11484.5 642.355 5 -9 6 0 13066.3 711.288 1 -6 9 0 12735.1 658.480 1 -9 6 0 10946.5 469.428 4 9 -3 0 11632.2 618.230 2 -9 6 3 138.001 106.621 1 9 -3 3 226.080 121.603 2 6 3 3 92.0607 84.9563 3 -6 9 3 195.098 119.454 1 6 3 3 395.271 130.163 2 6 3 6 7585.96 544.623 2 6 3 6 7606.67 487.782 3 -9 6 6 7569.40 547.553 1 9 -3 6 8254.46 557.138 2 -6 9 6 8438.19 562.596 1 9 -3 9 1039.93 222.818 2 6 3 9 735.755 155.089 3 -9 6 9 982.686 228.713 1 6 3 9 1046.50 216.766 2 -6 9 9 812.926 192.560 1 -6 9 12 6672.54 528.666 1 9 -3 12 6787.26 551.732 2 -9 6 12 7185.52 551.038 1 6 3 12 6655.25 532.737 2 -9 6 15 169.470 105.737 1 6 3 18 4137.98 404.011 1 -7 9 -13-16.3025 70.9753 4 -9 7 -13 39.7813 81.7448 4 9 -2 -10 5476.10 472.000 3 7 2 -10 4336.72 397.285 2 7 2 -10 4409.32 439.308 3 2 -9 -10 5283.59 441.236 5 -2 -7 -10 5506.39 482.811 5 -7 9 -10 4865.63 410.909 4 -9 7 -10 4590.70 403.192 4 -7 9 -7 97.8656 79.5384 1 9 -2 -7 200.068 111.815 3 9 -2 -7 239.747 102.510 2 7 2 -7 294.829 125.805 3 7 2 -7 647.170 207.059 2 -7 9 -7 123.341 62.8518 3 2 -9 -7-28.9058 84.0368 5 -2 -7 -7 337.781 129.213 5 -7 9 -7-127.022 85.6845 4 -9 7 -7 192.941 80.8232 4 7 2 -4 17766.8 791.017 2 9 -2 -4 16431.8 742.778 3 7 2 -4 16087.1 773.430 3 -7 9 -4 16651.7 716.975 3 2 -9 -4 17235.5 784.369 5 -2 -7 -4 16419.7 795.779 5 -9 7 -4 16907.2 832.521 1 -7 9 -4 16247.7 786.256 1 -7 9 -4 16951.8 642.639 4 -9 7 -4 16065.6 635.434 4 9 -2 -4 15459.4 701.069 2 -9 7 -1 367.159 160.379 1 -7 9 -1 449.611 151.717 1 9 -2 -1 684.065 154.102 3 9 -2 -1 645.002 179.051 2 7 2 -1 283.064 117.342 3 7 2 -1 299.215 137.626 2 -2 -7 -1 337.336 148.526 5 -9 7 2 2002.99 292.767 1 9 -2 2 1868.82 228.798 3 9 -2 2 1848.25 267.573 2 -7 9 2 2278.97 305.520 1 7 2 2 1862.63 246.872 3 7 2 2 1566.93 249.343 2 -9 7 5-117.239 134.337 1 9 -2 5 37.4331 84.9535 2 7 2 5 71.8625 72.4886 3 7 2 5 81.4870 87.9706 2 -7 9 5-31.3898 103.448 1 7 2 8 11366.4 569.314 3 -9 7 8 13339.6 753.966 1 9 -2 8 11872.8 696.110 2 -7 9 8 12836.7 731.407 1 7 2 8 12169.4 703.752 2 9 -2 11 51.8676 105.914 2 7 2 11 32.9759 77.7302 2 -9 7 11 137.924 148.662 1 -7 9 11 12.0662 91.0483 1 -8 9 -14 3879.01 408.077 4 -9 8 -14 4083.28 413.423 4 8 1 -11 370.437 117.499 2 1 -9 -11 699.091 184.624 5 -8 9 -11 858.686 179.742 4 -9 8 -11 438.962 125.489 4 8 1 -8 3178.62 372.118 3 9 -1 -8 2806.99 345.512 3 8 1 -8 2693.32 316.432 2 1 -9 -8 2718.57 337.685 5 -1 -8 -8 2456.52 337.565 5 -8 9 -8 2919.89 308.089 4 9 -1 -8 2624.40 298.321 2 -9 8 -8 2260.67 272.753 4 -9 8 -5-180.045 108.642 1 -8 9 -5-224.775 119.815 1 9 -1 -5-64.0156 75.9230 3 8 1 -5 32.2511 85.3432 3 9 -1 -5 182.920 137.842 2 8 1 -5 34.4257 134.197 2 1 -9 -5 29.7330 87.6189 5 -8 9 -5 96.7515 88.0086 3 -1 -8 -5-110.786 99.5033 5 9 -1 -2 12989.1 668.896 3 8 1 -2 13342.2 697.246 3 1 -9 -2 13330.0 719.166 5 -1 -8 -2 13372.5 737.613 5 -9 8 -2 13131.0 749.664 1 -8 9 -2 13007.9 742.569 1 9 -1 -2 13700.3 699.046 2 8 1 -2 13427.7 708.236 2 -9 8 1 728.230 191.364 1 -8 9 1 748.133 194.770 1 9 -1 1 708.435 160.029 3 9 -1 1 363.949 142.967 2 8 1 1 496.061 141.085 3 8 1 1 681.919 195.193 2 9 -1 4 5504.48 393.561 3 8 1 4 6454.24 447.898 3 -9 8 4 6060.85 512.319 1 -8 9 4 6122.90 509.095 1 9 -1 4 5987.54 489.184 2 8 1 4 6577.00 510.104 2 9 -1 7 194.585 111.007 2 8 1 7 24.9168 86.8859 2 -9 8 7 266.596 149.591 1 -8 9 7 301.317 127.841 1 9 0 -9-102.689 97.3218 2 9 0 -6 737.039 201.030 3 9 0 -6 968.535 205.667 2 9 0 -3-29.8518 76.8012 3 9 0 -3-49.5035 100.714 2 9 0 0 27630.8 989.799 3 9 0 0 26788.9 1035.26 2 9 0 3 96.3296 75.9431 3 9 0 3-86.4286 79.5679 2 10 -9 1 523.268 165.138 2 -2 10 -6 4646.51 442.739 4 10 -8 -3 3002.65 323.863 2 -2 10 -3 2485.76 313.277 4 10 -8 0 3631.73 375.192 2 10 -8 3 631.223 182.637 2 -8 -2 3 832.134 173.552 5 -3 10 -13 150.219 80.1996 3 -3 10 -10 8558.67 599.589 3 -3 10 -10 9519.34 642.353 4 -10 3 -7 851.103 196.675 4 -3 10 -7 522.379 160.352 3 -3 10 -7 770.430 191.703 4 -3 10 -4 3786.94 416.311 3 -3 10 -4 4226.49 393.883 4 10 -7 -4 4049.61 358.148 2 10 -7 -1 202.932 145.647 2 3 7 -1 213.554 133.100 3 -3 10 -1 26.7431 105.173 3 -7 -3 -1 107.779 93.9810 5 -3 10 -1 38.5749 92.5892 4 3 7 2 5265.94 482.583 2 3 7 2 4833.25 459.333 3 -3 10 2 4618.68 462.327 3 -7 -3 2 5352.08 435.000 5 10 -7 2 4832.86 434.998 2 10 -7 5 1554.96 246.459 2 3 7 5 1496.17 258.378 3 -7 -3 5 1731.70 255.193 5 3 7 8 4558.05 455.819 3 -7 -3 8 4666.35 403.337 5 -10 3 8 5107.62 432.480 1 -3 10 8 4979.90 418.845 1 -7 -3 11 674.223 181.607 5 -3 10 11 459.913 155.621 1 -10 4 -11 1143.79 223.240 4 -4 10 -11 1032.20 217.452 3 -4 10 -11 871.173 199.928 4 -10 4 -8 2507.09 322.887 4 -4 10 -8 2582.87 335.714 3 -4 10 -8 2799.97 334.624 4 -10 4 -5 27.2938 77.2082 4 10 -6 -5 99.2786 78.4328 2 4 6 -5-55.0076 99.3316 3 -4 10 -5 65.9601 98.3187 3 -4 10 -5 30.8209 93.0711 4 4 6 -2 14251.4 778.312 2 4 6 -2 12297.9 724.343 3 -4 10 -2 14154.3 770.276 3 -6 -4 -2 12778.8 689.214 5 -4 10 -2 13532.5 643.374 4 10 -6 -2 13953.5 681.953 2 10 -6 1 19.8569 114.967 2 -4 10 1 49.5565 80.3184 1 -4 10 1-66.0835 83.9522 3 4 6 1 30.6985 100.850 2 -6 -4 1 180.346 136.041 5 -10 4 4 2338.07 316.603 1 10 -6 4 2323.97 317.968 2 4 6 4 2203.91 305.556 3 -4 10 4 2141.11 277.459 1 4 6 4 1992.70 303.467 2 -4 10 4 2507.52 337.412 3 -6 -4 4 2647.82 321.349 5 -10 4 7 411.038 184.361 1 10 -6 7 225.717 113.940 2 4 6 7 246.934 130.826 3 -6 -4 7 350.384 156.806 5 -4 10 7 328.960 115.742 1 -4 10 10 7007.77 527.101 1 4 6 10 6524.04 518.673 3 -10 4 10 6649.32 518.214 1 -10 4 13 1360.51 256.293 1 4 6 13 927.791 190.087 3 5 5 -12 2200.67 307.439 2 -5 10 -12 2046.76 309.206 4 -10 5 -12 2145.95 308.195 4 -10 5 -9 197.338 99.6337 4 -5 10 -9 0.66532 122.872 3 5 5 -9 100.013 129.790 2 -5 10 -9-47.4820 96.4092 4 5 5 -6 5552.82 485.372 2 5 5 -6 6087.72 518.491 3 -5 10 -6 6103.76 495.239 3 -5 -5 -6 6300.00 509.496 5 -5 10 -6 5877.32 433.527 1 -5 10 -6 6201.20 460.622 4 -10 5 -6 6202.03 466.653 4 -10 5 -3 13.3740 65.2591 4 -5 10 -3-356.298 125.455 1 10 -5 -3 37.4103 85.0477 2 5 5 -3 7.69111 88.0074 3 -5 10 -3-296.369 142.176 3 5 5 -3-56.2045 92.1024 2 5 -10 -3 39.6594 80.0267 5 -5 -5 -3-52.8613 113.563 5 -5 10 -3-96.1070 77.8032 4 5 5 0 12437.6 723.533 2 5 5 0 11989.3 695.546 3 -5 10 0 12244.9 710.246 3 -5 -5 0 12106.8 683.264 5 -10 5 0 12373.5 706.475 1 10 -5 0 12137.6 664.392 2 -5 10 0 11851.4 632.795 1 -10 5 3 118.888 119.124 1 10 -5 3 130.510 104.049 2 5 5 3 173.631 134.900 3 -5 10 3-92.8450 89.1388 1 5 5 3-9.41662 94.8967 2 -5 10 3-12.3698 85.3626 3 -5 -5 3 204.815 133.399 5 5 5 6 5664.77 496.449 2 5 5 6 5617.98 473.297 3 -5 10 6 6082.67 521.195 3 -5 -5 6 5339.28 459.460 5 -10 5 6 6475.43 517.384 1 10 -5 6 5850.54 494.914 2 -5 10 6 6138.23 483.159 1 -10 5 9 58.5178 86.7039 1 5 5 9 118.497 104.072 3 -5 10 9-59.4879 76.6614 1 -10 5 12 2019.01 303.444 1 5 5 12 1940.87 271.045 3 6 4 -13 1099.14 218.563 2 -6 10 -13 1044.65 218.225 4 -10 6 -13 1497.59 265.045 4 6 4 -10 6492.31 518.292 2 4 -10 -10 6553.72 474.401 5 -6 10 -10 6490.70 497.528 4 -10 6 -10 7116.84 526.641 4 -10 6 -7 268.978 110.479 4 -6 10 -7 26.5623 110.224 3 6 4 -7 306.374 127.615 2 4 -10 -7 264.184 97.9685 5 -6 10 -7 544.712 140.393 4 -6 10 -4 2035.99 285.588 1 6 4 -4 1859.98 288.621 3 6 4 -4 1733.47 274.368 2 -6 10 -4 2101.53 300.646 3 4 -10 -4 2381.34 288.233 5 -4 -6 -4 1970.74 290.386 5 10 -4 -4 2696.37 307.342 2 -10 6 -1 118.081 109.395 1 -6 10 -1-32.0366 94.3313 1 10 -4 -1-29.3935 117.081 2 6 4 -1-57.1110 77.4005 3 6 4 -1 115.264 97.3011 2 -6 10 -1 164.340 126.328 3 -4 -6 -1 68.3150 89.2771 5 6 4 2 13914.5 770.144 2 6 4 2 13203.3 717.151 3 -6 10 2 13558.1 745.527 3 -4 -6 2 14020.1 755.425 5 -10 6 2 13528.2 760.765 1 10 -4 2 14276.0 745.652 2 -6 10 2 12595.2 695.416 1 -10 6 5-175.761 118.433 1 10 -4 5 111.150 99.2995 2 6 4 5 63.2531 82.8418 3 6 4 5 67.5709 115.475 2 -6 10 5 11.7821 96.3123 1 -6 10 5 236.791 130.697 3 10 -4 8 2579.23 346.105 2 -10 6 8 2634.49 351.649 1 6 4 8 2601.89 320.338 3 -6 10 8 3047.44 367.333 1 7 3 -11 367.584 135.451 2 -7 10 -11 532.085 149.357 4 -10 7 -11 730.241 182.917 4 7 3 -8 5013.15 452.884 2 3 -10 -8 4999.46 440.340 5 -10 7 -8 5374.17 430.350 4 -7 10 -5 1330.01 233.079 1 10 -3 -5 1640.57 245.259 2 7 3 -5 1619.43 270.440 3 7 3 -5 1138.33 215.579 2 -7 10 -5 1197.74 220.378 3 3 -10 -5 1614.06 255.370 5 7 3 -2 5161.96 464.533 2 7 3 -2 4825.79 438.959 3 -7 10 -2 4673.76 427.114 3 3 -10 -2 5403.67 456.050 5 -3 -7 -2 5238.31 477.391 5 -10 7 -2 5208.15 486.452 1 -7 10 -2 4962.45 453.887 1 10 -3 -2 4535.80 417.306 2 -10 7 1 9.15226 93.7240 1 -7 10 1 168.785 121.008 1 10 -3 1-64.1288 124.003 2 7 3 1 136.057 109.944 3 7 3 1 74.5499 98.8989 2 -3 -7 1 142.465 125.210 5 -7 10 1-54.2980 106.900 3 7 3 4 3927.36 382.382 3 -10 7 4 4606.31 458.910 1 10 -3 4 4180.93 417.638 2 -7 10 4 4234.89 430.405 1 7 3 7 701.198 145.169 3 -7 10 7 543.136 164.677 1 8 2 -9 307.548 127.226 2 8 2 -6 9536.89 626.154 2 10 -2 -6 8817.31 603.428 3 2 -10 -6 9150.32 619.667 5 10 -2 -6 9463.61 588.852 2 -8 10 -3 840.834 196.018 1 10 -2 -3 662.041 152.995 3 10 -2 -3 735.131 193.471 2 8 2 -3 1009.05 220.458 3 8 2 -3 934.574 199.771 2 2 -10 -3 803.631 188.878 5 -8 10 -3 704.237 179.446 3 10 -2 0 3661.43 352.993 3 8 2 0 3120.38 351.557 3 -8 10 0 4377.96 446.769 1 10 -2 0 4277.14 421.793 2 10 -2 3 2852.35 359.698 2 8 2 3 2419.79 299.876 3 10 -1 -4 6233.22 509.994 3 10 -1 -4 6326.48 507.258 2 10 -1 -1 561.821 166.580 3 9 1 -1 449.992 154.912 3 9 1 2 6862.88 509.569 3 11 -7 0 3751.43 392.374 2 11 -6 -1 227.142 103.342 2 11 -6 2 1486.95 258.138 2 -5 11 5-237.007 123.086 1 -6 11 -5 182.900 106.156 3 -6 11 -2 1860.96 280.259 1 11 -5 -2 1630.65 257.188 2 11 -5 1 293.469 148.072 2 -6 11 1 83.6603 111.747 1 -6 11 4 6269.75 525.000 1 11 -4 -3 538.271 144.090 2 -7 11 -3 497.000 161.264 3 4 -11 -3 241.616 86.4429 5 11 -4 0 3569.89 393.923 2 7 4 6 7650.06 562.646 3 0 0 0 0.00 0.00 0 TITL exp_257_1_290_00 in R3c REM R3c (#161 in standard setting) CELL 0.71073 8.211732 8.211732 22.947849 90.0000 90.0000 120.0000 ZERR 6.00 0.000232 0.000232 0.000739 0.0000 0.0000 0.0000 LATT -3 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -y,-x, z+1/2 SYMM -x+y, y, z+1/2 SYMM x, x-y, z+1/2 SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 15513 data_Mn230 _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 'C4 H10 Mn N2 O6' _chemical_formula_weight 237.08 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 '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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 '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 trigonal _space_group_IT_number 161 _space_group_name_H-M_alt 'R 3 c :H' _space_group_name_Hall 'R 3 -2"c' _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' '-y, -x, z+1/2' '-x+y, y, z+1/2' 'x, x-y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' _cell_length_a 8.2091(3) _cell_length_b 8.2091(3) _cell_length_c 22.8761(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1335.07(10) _cell_formula_units_Z 6 _cell_measurement_temperature 230(1) _cell_measurement_reflns_used 3391 _cell_measurement_theta_min 3.3490 _cell_measurement_theta_max 29.0390 _exptl_crystal_description prism _exptl_crystal_colour ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_F_000 726 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _exptl_absorpt_coefficient_mu 1.486 _exptl_absorpt_correction_T_min 0.94936 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.947 _oxdiff_exptl_absorpt_empirical_full_max 1.057 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _diffrn_ambient_temperature 230(1) _diffrn_ambient_environment N~2~ _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_type Atlas _diffrn_detector_area_resol_mean 10.6249 _diffrn_reflns_number 4944 _diffrn_reflns_av_unetI/netI 0.0129 _diffrn_reflns_av_R_equivalents 0.0185 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.374 _diffrn_reflns_theta_max 29.302 _diffrn_reflns_theta_full 28.000 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_point_group_measured_fraction_full 0.997 _reflns_number_total 755 _reflns_number_gt 713 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.987 _reflns_Friedel_fraction_max 0.956 _reflns_Friedel_fraction_full 0.997 _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 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _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 inversion 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^)+(0.0228P)^2^+1.0172P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.44(5) _chemical_absolute_configuration ? _refine_ls_number_reflns 755 _refine_ls_number_parameters 50 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0176 _refine_ls_R_factor_gt 0.0154 _refine_ls_wR_factor_ref 0.0402 _refine_ls_wR_factor_gt 0.0386 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.965 _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 Mn1 Mn 0.3333 0.6667 0.16848(12) 0.01442(13) Uani 1 3 d S T P . . O1 O 0.5661(4) 0.6866(5) 0.22131(6) 0.0240(8) Uani 1 1 d . . . . . O2 O 0.3510(4) 0.4589(4) 0.11407(6) 0.0258(8) Uani 1 1 d . . . . . C1 C 0.5539(5) 0.5585(5) 0.2548(3) 0.0237(4) Uani 1 1 d . . . . . H1 H 0.4348 0.4546 0.2603 0.028 Uiso 1 1 calc R U . . . N1 N 0.7465(17) 0.335(3) 0.0822(6) 0.0257(11) Uani 0.3333 1 d . U P . . H1A H 0.8694 0.4167 0.0815 0.031 Uiso 0.3333 1 calc R U P . . H1B H 0.7306 0.2196 0.0792 0.031 Uiso 0.3333 1 calc R U P . . N2 N 0.6582(19) 0.3693(19) 0.0343(5) 0.034(3) Uiso 0.3333 1 d . . P . . H2A H 0.5552 0.2458 0.0250 0.051 Uiso 0.3333 1 d R U P . . H2C H 0.6006 0.4244 0.0467 0.051 Uiso 0.3333 1 d R U P . . C2 C 0.662(5) 0.353(4) 0.1408(4) 0.026(3) Uiso 0.3333 1 d . . P . . H2D H 0.6030 0.4272 0.1350 0.038 Uiso 0.3333 1 calc R U P . . H2E H 0.7608 0.4130 0.1692 0.038 Uiso 0.3333 1 calc R U P . . H2F H 0.5708 0.2302 0.1545 0.038 Uiso 0.3333 1 calc R 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 Mn1 0.01398(15) 0.01398(15) 0.01529(19) 0.000 0.000 0.00699(7) O1 0.0236(19) 0.0238(15) 0.0256(12) 0.0043(12) -0.0040(12) 0.0127(13) O2 0.0209(15) 0.0244(17) 0.0339(14) -0.0136(14) -0.0052(12) 0.0126(13) C1 0.022(2) 0.0177(18) 0.0284(11) 0.0057(15) -0.0015(16) 0.0077(6) N1 0.024(5) 0.0198(18) 0.034(3) -0.002(2) 0.006(4) 0.012(4) _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 Mn1 O2 2.174(3) 3_565 ? Mn1 O2 2.174(3) 2_665 ? Mn1 O2 2.174(3) . ? Mn1 O1 2.197(3) 3_565 ? Mn1 O1 2.197(3) 2_665 ? Mn1 O1 2.197(3) . ? O1 C1 1.264(6) . ? O2 C1 1.223(7) 12_454 ? C1 O2 1.223(7) 18_554 ? C1 H1 0.9300 . ? N1 N2 1.417(15) . ? N1 C2 1.550(16) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N2 H2A 0.9653 . ? N2 H2C 0.8505 . ? C2 H2D 0.9600 . ? C2 H2E 0.9600 . ? C2 H2F 0.9600 . ? 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 O2 Mn1 O2 90.47(13) 3_565 2_665 ? O2 Mn1 O2 90.47(13) 3_565 . ? O2 Mn1 O2 90.47(13) 2_665 . ? O2 Mn1 O1 88.67(12) 3_565 3_565 ? O2 Mn1 O1 178.41(17) 2_665 3_565 ? O2 Mn1 O1 88.20(13) . 3_565 ? O2 Mn1 O1 88.20(13) 3_565 2_665 ? O2 Mn1 O1 88.67(12) 2_665 2_665 ? O2 Mn1 O1 178.41(16) . 2_665 ? O1 Mn1 O1 92.64(12) 3_565 2_665 ? O2 Mn1 O1 178.41(16) 3_565 . ? O2 Mn1 O1 88.20(13) 2_665 . ? O2 Mn1 O1 88.67(12) . . ? O1 Mn1 O1 92.64(12) 3_565 . ? O1 Mn1 O1 92.64(12) 2_665 . ? C1 O1 Mn1 124.6(2) . . ? C1 O2 Mn1 126.2(3) 12_454 . ? O2 C1 O1 126.00(18) 18_554 . ? O2 C1 H1 117.0 18_554 . ? O1 C1 H1 117.0 . . ? N2 N1 C2 110.6(10) . . ? N2 N1 H1A 109.5 . . ? C2 N1 H1A 109.5 . . ? N2 N1 H1B 109.5 . . ? C2 N1 H1B 109.5 . . ? H1A N1 H1B 108.1 . . ? N1 N2 H2A 103.2 . . ? N1 N2 H2C 109.0 . . ? H2A N2 H2C 101.8 . . ? N1 C2 H2D 109.5 . . ? N1 C2 H2E 109.5 . . ? H2D C2 H2E 109.5 . . ? N1 C2 H2F 109.5 . . ? H2D C2 H2F 109.5 . . ? H2E C2 H2F 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1A O1 0.89 2.62 3.14(2) 118.3 10_664 N1 H1A O2 0.89 2.07 2.888(18) 151.9 3_665 N1 H1B O1 0.89 1.99 2.838(18) 157.5 11_544 N1 H1B O2 0.89 2.47 3.23(2) 144.0 2_655 N2 H2C O1 0.85 2.63 3.095(14) 115.6 12_454 C2 H2D O2 0.96 2.26 3.14(2) 152.3 . _refine_diff_density_max 0.183 _refine_diff_density_min -0.181 _refine_diff_density_rms 0.042 _shelx_res_file ; 230.res created by SHELXL-2014/7 TITL exp_257_2_230_00 in R3c REM R3c (#161 in standard setting) CELL 0.71073 8.209097 8.209097 22.876124 90.0000 90.0000 120.0000 ZERR 6.00 0.000261 0.000261 0.000833 0.0000 0.0000 0.0000 LATT -3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -Y, -X, 0.5+Z SYMM -X+Y, Y, 0.5+Z SYMM X, X-Y, 0.5+Z SFAC C O Mn N H UNIT 24 36 6 12 60 L.S. 20 BOND FMAP 2 PLAN 20 acta 56 htab bond $h free N1 N1_$5 free N1 N1_$6 free N1 n2_$6 free N1 c2_$5 free N1 c2_$6 free N1 n2_$5 free n2 n2_$5 free n2 n2_$6 free n2 N1_$5 free n2 N1_$6 free c2 c2_$5 free c2 c2_$6 free c2 N1_$6 free c2 N1_$5 eqiv $1 -y, x-y, z eqiv $2 -x+y, -x, z eqiv $3 -x+y-2/3, y-1/3, z+1/6 eqiv $4 -x+y-1/3, y+1/3, z-1/6 eqiv $5 -y+1, x-y, z eqiv $6 -x+y+1, -x+1, z EQIV $7 -x+y+2/3, y+1/3, z-1/6 isor 0.005 N1 twin EQIV $8 -y+5/3, -x+4/3, z-1/6 HTAB N1 O1_$8 HTAB N1 O2_$6 EQIV $9 -x+y+2/3, y-2/3, z-1/6 HTAB N1 O1_$9 HTAB N1 O2_$5 EQIV $10 x-1/3, x-y+1/3, z-1/6 HTAB n2 O1_$10 HTAB c2 O2 WGHT 0.022800 1.017200 BASF 0.43782 FVAR 2.49389 MN1 3 0.333333 0.666667 0.168478 10.33333 0.01398 0.01398 = 0.01529 0.00000 0.00000 0.00699 O1 2 0.566094 0.686562 0.221312 11.00000 0.02364 0.02376 = 0.02564 0.00429 -0.00400 0.01272 O2 2 0.350953 0.458941 0.114073 11.00000 0.02086 0.02444 = 0.03386 -0.01358 -0.00523 0.01260 C1 1 0.553896 0.558523 0.254810 11.00000 0.02202 0.01769 = 0.02840 0.00566 -0.00146 0.00774 AFIX 43 H1 5 0.434815 0.454605 0.260252 11.00000 -1.20000 AFIX 0 N1 4 0.746473 0.334756 0.082204 10.33333 0.02410 0.01985 = 0.03431 -0.00196 0.00647 0.01181 AFIX 23 H1A 5 0.869378 0.416730 0.081501 10.33333 -1.20000 H1B 5 0.730570 0.219596 0.079183 10.33333 -1.20000 AFIX 0 N2 4 0.658245 0.369295 0.034348 10.33333 0.03423 AFIX 7 H2A 5 0.555233 0.245763 0.024975 10.33333 -1.50000 H2C 5 0.600595 0.424433 0.046730 10.33333 -1.50000 AFIX 0 C2 1 0.662268 0.353025 0.140820 10.33333 0.02564 AFIX 133 H2D 5 0.602998 0.427206 0.134996 10.33333 -1.50000 H2E 5 0.760834 0.412987 0.169247 10.33333 -1.50000 H2F 5 0.570813 0.230199 0.154526 10.33333 -1.50000 AFIX 0 HKLF 4 1 -1 0 0 0 -1 0 0 0 -1 REM exp_257_2_230_00 in R3c REM R1 = 0.0154 for 713 Fo > 4sig(Fo) and 0.0176 for all 755 data REM 50 parameters refined using 7 restraints END WGHT 0.0213 0.2500 REM Instructions for potential hydrogen bonds EQIV $11 -x+y, -x+1, z HTAB C1 O1_$11 HTAB N1 O1_$8 HTAB N1 O2_$6 HTAB N1 O1_$9 HTAB N1 O2_$5 HTAB N2 O1_$10 HTAB C2 O2 REM Highest difference peak 0.183, deepest hole -0.181, 1-sigma level 0.042 Q1 1 0.6430 0.7617 0.2323 11.00000 0.05 0.18 Q2 1 0.4288 0.4542 0.1066 11.00000 0.05 0.17 Q3 1 0.3197 0.3856 0.1279 11.00000 0.05 0.13 Q4 1 0.6014 0.6526 0.2076 11.00000 0.05 0.12 Q5 1 0.4095 0.5117 0.2868 11.00000 0.05 0.12 Q6 1 0.5223 0.3429 0.1373 11.00000 0.05 0.11 Q7 1 0.5144 0.3239 0.0306 11.00000 0.05 0.11 Q8 1 0.5209 0.4295 0.2184 11.00000 0.05 0.11 Q9 1 0.4308 0.3744 0.2016 11.00000 0.05 0.11 Q10 1 0.5449 0.7331 0.2103 11.00000 0.05 0.10 Q11 1 0.4807 0.4441 0.1298 11.00000 0.05 0.10 Q12 1 0.2961 0.5169 0.1411 11.00000 0.05 0.10 Q13 1 0.4258 0.3081 0.2303 11.00000 0.05 0.10 Q14 1 0.5714 0.1907 -0.0050 11.00000 0.05 0.10 Q15 1 0.5193 0.4332 0.1701 11.00000 0.05 0.10 Q16 1 0.3255 0.3515 0.2421 11.00000 0.05 0.10 Q17 1 0.5619 0.5356 0.0006 11.00000 0.05 0.09 Q18 1 0.6394 0.5001 0.1469 11.00000 0.05 0.09 Q19 1 1.0182 0.4673 0.0852 11.00000 0.05 0.09 Q20 1 0.3415 0.3983 0.2891 11.00000 0.05 0.09 ; 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3 -4 0 -7-30.6214 65.6720 4 0 4 -7 44.4003 49.2103 3 4 -4 -7 40.8115 50.2011 1 -4 0 -7 24.5883 51.4332 2 -4 0 -4 120303. 1169.55 3 0 4 -4 122332. 818.317 1 0 4 -4 120701. 1440.75 3 4 -4 -4 120618. 1435.67 1 4 -4 -4 120871. 1156.10 2 -4 0 -4 125385. 1443.54 2 4 -4 -4 122952. 719.011 5 -4 0 -4 121750. 1439.95 4 0 4 -1 12.9957 24.5197 1 4 -4 -1 14.0261 44.8674 1 4 -4 -1 17.0492 28.3993 4 -4 0 -1 45.1521 58.6851 4 -4 0 -1 12.9850 46.4751 3 4 -4 -1 12.3173 45.9740 2 0 4 -1-19.9463 57.5002 3 -4 0 -1-51.7452 48.8005 5 -4 0 -1-9.36899 48.1617 2 4 -4 2 109619. 1356.68 1 -4 0 2 110639. 1060.23 5 0 4 2 112364. 1401.55 3 0 4 2 111463. 1021.78 1 4 -4 2 108389. 1105.28 4 4 -4 2 107852. 1306.24 2 -4 0 2 110690. 1300.60 3 -4 0 2 105531. 1069.42 1 4 -4 5 9.66982 60.5910 2 0 4 5 30.9470 39.4332 1 -4 0 5 63.5950 57.1934 3 0 4 5 41.6697 59.1445 3 -4 0 5 95.8638 46.2045 1 4 -4 5-24.9754 53.4218 4 4 -4 5 14.7040 62.3257 1 0 4 5 18.1010 41.1274 4 0 4 8 553.450 110.907 3 4 -4 8 1051.87 155.648 2 4 -4 8 638.666 125.715 1 -4 0 8 475.092 80.1869 1 4 -4 8 704.238 123.750 4 0 4 8 478.250 96.8366 1 0 4 8 672.688 105.745 4 -4 0 11 70.3777 53.8649 1 0 4 11 33.6079 44.2729 2 4 -4 11-0.82394 56.2074 2 0 4 11 24.7364 46.5894 1 0 4 11 6.70436 42.0412 4 0 4 14 16145.1 615.329 1 -4 0 14 16746.0 514.478 1 0 4 14 15860.6 512.262 2 0 4 14 15875.1 540.695 4 4 -4 14 16533.7 654.590 2 4 -4 17-9.28747 86.6130 2 -4 0 17-27.1946 55.5863 1 0 4 17 5.61139 50.9517 2 0 4 17-12.6767 63.3913 1 0 4 20 55272.7 1353.67 1 -4 0 20 54784.5 1125.34 1 4 -4 20 55959.8 1339.76 2 0 4 20 54306.8 995.618 2 -4 0 23 48.5842 68.3624 1 4 -4 23 195.610 138.170 2 0 4 23 127.666 106.328 1 4 -4 26 2574.39 325.287 2 -4 0 26 2153.67 269.880 1 1 3 -26 10352.0 662.706 4 -3 -1 -26 10912.2 671.193 4 -1 4 -26 12105.8 738.975 4 1 3 -26 10936.3 593.272 3 -4 1 -26 11626.8 716.294 4 -1 4 -23 2269.17 230.550 3 1 3 -23 2207.95 263.131 3 -3 -1 -23 2334.79 298.132 4 1 3 -23 2069.17 286.207 4 -1 4 -23 2500.23 316.693 4 -4 1 -23 2315.32 299.194 4 1 3 -20 22143.1 765.848 3 -1 4 -20 22393.5 680.153 3 -4 1 -20 22281.8 862.547 4 4 -3 -20 23806.8 519.764 4 1 3 -20 22969.3 854.572 4 3 -4 -20 22201.9 483.133 4 -1 4 -20 23651.0 898.173 4 -3 -1 -20 22706.4 836.682 4 -4 1 -17 5412.30 398.484 4 -1 4 -17 5772.81 329.337 3 1 3 -17 5535.41 366.943 3 -1 4 -17 5542.61 408.026 4 1 3 -17 5781.43 406.056 4 4 -3 -17 5306.29 212.333 4 3 -4 -17 5777.59 210.193 4 -3 -1 -17 4901.79 366.961 4 4 -3 -14 30254.1 406.795 4 -4 1 -14 30347.7 871.307 4 -3 -1 -14 29585.1 832.378 4 -1 4 -14 30497.8 876.158 4 1 3 -14 30253.6 764.371 2 1 3 -14 30433.3 863.070 4 1 3 -14 30475.0 807.704 3 -1 4 -14 30184.9 719.154 3 1 3 -11 2441.85 222.401 3 -1 4 -11 2119.05 224.018 4 -1 4 -11 2163.12 188.266 3 4 -3 -11 1899.03 69.6507 4 1 3 -11 2326.06 204.583 2 -3 -1 -11 1825.55 197.430 4 -4 1 -11 2482.15 239.232 4 -3 -1 -11 2272.64 213.116 2 -1 4 -11 2076.00 209.829 2 -1 4 -8 11762.9 458.559 2 -4 1 -8 11468.5 244.987 3 1 3 -8 11556.4 447.400 3 -1 4 -8 11002.1 410.569 3 -3 -1 -8 11297.4 451.695 4 4 -3 -8 11444.7 441.495 1 4 -3 -8 11291.7 257.491 2 -1 4 -8 12678.6 480.073 4 -4 1 -8 11347.4 457.917 2 3 -4 -8 11766.6 457.758 1 -4 1 -8 11131.3 450.428 4 -3 -1 -8 11189.4 440.659 2 4 -3 -5 1902.48 83.6614 4 4 -3 -5 1808.34 130.384 2 1 3 -5 1708.84 172.788 3 -4 1 -5 1871.87 176.924 4 -1 4 -5 1696.66 163.865 3 4 -3 -5 1874.88 174.783 1 -1 4 -5 2075.18 187.037 2 3 -4 -5 1735.13 119.249 5 -1 4 -5 1746.19 129.054 1 -4 1 -5 1598.46 114.671 3 -3 -1 -5 2009.34 157.098 3 -4 1 -5 1703.96 169.972 2 -3 -1 -5 1628.04 171.521 4 3 -4 -5 1944.55 176.585 1 4 -3 -2 83721.9 1112.65 1 1 3 -2 83876.2 1128.37 3 -4 1 -2 84811.8 1090.99 2 -3 -1 -2 82993.6 1016.57 3 -1 4 -2 84224.0 865.747 1 -1 4 -2 83603.2 1116.66 3 3 -4 -2 83174.3 1086.41 1 -4 1 -2 84573.7 924.623 3 -3 -1 -2 85526.6 1032.33 5 4 -3 -2 81011.4 735.246 4 4 -3 -2 84322.9 968.010 2 -4 1 -2 83487.0 1052.04 4 4 -3 1 1942.93 175.560 1 3 -4 1 1921.44 166.156 1 -4 1 1 1799.97 152.876 3 -4 1 1 1905.84 154.641 4 -1 4 1 1902.91 141.139 1 -3 -1 1 2270.62 180.234 3 1 3 1 1654.78 163.025 3 -4 1 1 1916.16 157.960 2 -1 4 1 1871.73 176.375 3 3 -4 1 1954.66 167.964 2 4 -3 1 1803.55 134.960 4 4 -3 1 1913.35 169.388 2 -4 1 1 1929.50 159.074 1 1 3 1 1943.19 110.381 1 -4 1 4 40316.5 477.302 5 -4 1 4 40487.9 773.437 3 -4 1 4 38990.5 648.298 2 -3 -1 4 40092.6 789.050 3 1 3 4 39225.5 764.739 3 -1 4 4 40153.4 697.277 1 4 -3 4 40485.2 814.255 1 -1 4 4 39591.3 632.202 4 4 -3 4 41035.9 725.524 4 1 3 4 40589.1 757.699 4 -3 -1 4 40042.3 472.536 1 -4 1 4 40038.6 695.641 1 1 3 4 39689.7 612.839 1 3 -4 4 40893.1 798.222 2 4 -3 4 41337.8 799.788 2 3 -4 4 39808.7 760.504 1 -3 -1 7 5100.98 182.658 1 1 3 7 5461.72 270.643 1 -4 1 7 5313.46 265.594 1 4 -3 7 5336.65 313.034 2 1 3 7 4735.65 270.132 2 -3 -1 7 5308.60 306.943 3 -4 1 7 5654.50 315.674 3 4 -3 7 5204.60 308.867 1 -1 4 7 5103.35 281.907 1 4 -3 7 4911.84 286.485 4 3 -4 7 4869.12 283.253 1 3 -4 7 5103.46 290.638 4 3 -4 7 4471.18 285.045 2 1 3 7 4711.81 268.435 4 -1 4 7 4960.70 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35785.1 708.645 4 -5 1 6 37467.9 751.315 1 1 4 6 37347.1 824.227 4 4 -5 6 37091.9 854.347 1 5 -4 9 515.641 124.561 2 1 4 9 515.335 106.225 1 4 -5 9 488.564 126.130 2 1 4 9 813.937 138.219 3 1 4 9 757.670 131.021 2 -5 1 9 675.820 115.507 1 -4 -1 9 732.807 86.5288 1 -1 5 9 676.358 122.598 1 1 4 9 746.377 125.759 4 -1 5 9 568.638 100.346 4 1 4 12 2420.11 225.767 2 -4 -1 12 2287.21 164.813 1 -1 5 12 2038.77 186.177 2 -5 1 12 2220.36 204.730 1 1 4 12 2474.17 237.226 3 4 -5 12 2151.44 249.156 2 5 -4 12 2673.34 272.982 2 -1 5 12 2029.60 178.722 4 -1 5 12 2296.77 237.859 1 1 4 12 1961.92 210.145 1 1 4 15 89.5395 71.8078 3 1 4 15 136.589 72.9339 1 -5 1 15 162.156 64.0321 1 -1 5 15 183.708 83.0708 1 -4 -1 15 190.926 61.5911 1 4 -5 15 255.323 106.371 2 5 -4 15 272.686 128.661 2 1 4 15 603.562 123.721 2 -1 5 15 227.888 71.4409 2 -1 5 15 342.765 87.6860 4 -1 5 18 32208.6 725.392 2 -5 1 18 31938.6 869.103 1 -4 -1 18 31765.3 745.469 1 1 4 18 33973.8 918.151 3 4 -5 18 32747.4 1028.11 2 -1 5 18 30889.0 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290.946 4 2 3 5 4603.17 283.031 3 -2 5 5 4864.82 284.936 1 5 -3 5 4864.17 309.641 2 2 3 5 4915.03 303.947 4 -2 5 5 4888.88 222.585 4 5 -3 5 5058.42 322.584 1 -5 2 5 5115.64 295.171 1 2 3 5 4453.55 291.628 2 -5 2 8 48638.7 929.831 1 2 3 8 48589.8 969.584 2 2 3 8 47120.3 854.281 1 2 3 8 47399.1 908.095 3 -2 5 8 48930.8 972.437 1 5 -3 8 47981.7 984.061 4 5 -3 8 48867.9 1035.79 2 -2 5 8 46654.2 673.184 4 3 -5 8 48356.2 1023.83 2 3 -5 8 48329.3 926.501 1 -5 2 11 832.454 129.568 1 -3 -2 11 652.727 69.4342 1 3 -5 11 572.633 134.842 2 5 -3 11 579.852 138.974 2 2 3 11 953.923 149.656 2 -2 5 11 539.919 122.281 1 2 3 11 622.305 114.620 1 3 -5 11 1023.26 155.447 1 2 3 11 655.196 116.154 3 -2 5 11 757.886 94.6033 4 2 3 14 16582.7 607.073 2 -2 5 14 16751.9 665.740 1 2 3 14 16362.8 622.217 1 -5 2 14 16402.4 602.765 1 -3 -2 14 16815.7 410.493 1 2 3 14 17034.7 566.574 3 3 -5 14 17391.0 676.662 2 -2 5 14 16988.9 452.242 2 -2 5 14 15492.2 426.340 4 5 -3 14 16181.3 666.262 2 2 3 17 6242.97 421.165 1 -5 2 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6440.64 429.052 4 -3 5 -17 7140.45 483.701 4 5 -2 -17 6530.67 312.346 4 -5 3 -17 7065.17 477.948 4 -2 -3 -17 6832.71 430.505 4 3 2 -17 6671.71 360.170 2 3 2 -14 15910.4 657.098 3 -3 5 -14 16243.5 473.902 3 5 -2 -14 16880.0 461.600 4 -3 5 -14 16734.7 685.696 4 -5 3 -14 16381.4 673.394 4 5 -2 -14 16563.8 261.885 2 -2 -3 -14 15948.3 616.281 4 5 -2 -11 758.145 94.1401 4 -2 -3 -11 714.939 134.753 4 5 -2 -11 579.536 74.1233 2 5 -2 -11 804.344 127.025 1 -3 5 -11 808.408 115.647 3 -3 5 -11 827.823 153.571 4 -5 3 -11 830.744 151.822 4 2 -5 -8 45740.1 931.174 1 3 2 -8 47991.0 1010.88 3 -5 3 -8 47995.6 510.405 3 5 -2 -8 46660.3 891.944 1 -3 5 -8 48875.1 838.402 3 5 -2 -8 48015.9 1007.88 3 -3 5 -8 49170.1 985.827 4 2 -5 -8 47380.0 870.278 5 5 -2 -8 48596.3 710.938 4 5 -2 -8 48304.8 706.280 2 -5 3 -8 49413.3 988.192 4 5 -2 -5 5075.55 309.546 3 2 -5 -5 5390.01 284.704 5 -5 3 -5 4838.20 212.109 3 3 2 -5 4602.92 305.570 3 -3 5 -5 4931.58 278.512 3 5 -2 -5 5041.98 286.056 1 -3 5 -5 4762.26 283.009 1 -2 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1 2098.32 187.374 2 3 2 1 2020.13 196.537 2 -3 5 1 1893.09 141.912 4 -5 3 1 1737.50 163.934 2 5 -2 1 1760.42 177.366 1 -5 3 4 37049.6 807.279 3 3 2 4 38157.7 846.367 2 -3 5 4 36701.7 806.236 1 2 -5 4 37174.1 692.501 1 3 2 4 36258.4 753.981 3 -2 -3 4 36530.5 837.041 3 5 -2 4 36004.3 646.804 5 -5 3 4 36454.2 668.566 2 5 -2 4 36798.3 821.065 2 -3 5 4 38283.8 533.803 4 -3 5 4 36346.7 710.505 2 5 -2 4 37620.3 799.192 4 3 2 4 36279.4 828.808 4 5 -2 4 37309.3 834.194 1 -5 3 4 37406.4 830.413 1 2 -5 7 4076.02 238.969 1 3 2 7 3832.98 280.820 2 -5 3 7 4271.40 289.327 1 5 -2 7 3877.39 276.022 4 3 2 7 4079.97 248.993 3 -3 5 7 4361.33 297.110 1 -3 5 7 4000.50 223.719 2 -3 5 7 4008.00 145.425 4 5 -2 7 3528.68 275.264 2 -5 3 7 4036.19 198.425 2 5 -2 10 60208.3 1183.71 2 -5 3 10 62637.9 1144.03 1 3 2 10 61843.6 956.720 3 -3 5 10 59935.6 1163.23 1 3 2 10 62491.0 1151.86 2 -3 5 10 60159.8 805.735 2 -3 5 10 59294.0 492.691 4 2 -5 10 60507.5 979.527 1 -5 3 13 6940.40 408.127 1 3 2 13 7224.34 329.492 3 2 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146.638 74.6419 2 3 4 11 460.570 124.414 3 -7 3 11 355.133 121.953 1 3 4 14 7226.42 476.233 2 -7 3 14 6616.22 443.303 1 3 4 14 6800.31 432.797 1 3 4 14 7222.17 427.335 3 -3 7 14 6946.19 477.945 1 7 -4 14 7463.88 521.553 2 7 -4 17 692.479 182.419 2 3 4 17 728.971 167.023 2 -3 7 17 485.749 133.196 1 3 4 17 600.979 136.382 3 3 4 17 584.816 148.352 1 -7 3 17 725.084 175.582 1 3 4 20 8816.84 583.398 1 -7 3 20 8760.16 565.066 1 -3 7 20 9393.25 631.279 1 7 -4 20 9346.92 636.308 2 3 4 20 8780.47 553.779 2 -7 3 23 1592.44 264.386 1 3 4 23 1127.23 214.441 2 -3 -4 -23 1144.20 221.736 4 4 3 -23 1243.76 251.955 4 4 3 -20 9349.54 627.486 3 4 3 -20 8984.77 598.037 4 -4 7 -20 9739.25 662.229 4 -7 4 -20 9183.62 637.029 4 -3 -4 -20 8459.26 569.058 4 4 3 -17 362.038 149.322 3 -4 7 -17 412.166 146.987 4 -7 4 -17 432.011 142.700 4 4 3 -14 7002.75 501.100 3 -4 7 -14 6812.37 378.443 3 -4 7 -14 7489.54 511.553 4 -7 4 -14 6713.73 484.911 4 7 -3 -11 222.298 68.1661 2 4 3 -11 177.416 110.499 3 -4 7 -11 274.615 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837.689 156.833 3 4 3 1 974.411 171.817 2 -4 7 1 700.234 136.971 1 -4 7 1 827.186 118.484 4 -4 7 4 13531.8 582.948 1 -7 4 4 12454.1 488.884 2 4 3 4 13345.2 605.150 2 4 3 4 13233.4 557.423 3 3 -7 4 12754.3 495.392 1 7 -3 4 12910.6 425.485 5 4 3 4 12595.6 426.035 1 -4 7 4 13241.4 400.969 4 -7 4 4 13467.9 604.323 1 7 -3 4 13662.2 601.204 2 4 3 7 4907.84 381.229 2 -7 4 7 4559.19 272.963 2 -4 7 7 5106.20 375.529 1 4 3 7 4444.41 321.476 3 3 -7 7 4596.36 301.043 1 7 -3 7 4689.08 295.720 5 -4 7 7 4556.87 199.928 4 -4 7 7 5023.22 207.902 4 7 -3 7 5264.79 396.787 2 -7 4 7 5049.03 376.485 1 4 3 10 35640.2 1035.79 2 -4 7 10 36117.8 1035.78 1 4 3 10 36295.6 900.992 3 -4 7 10 35424.4 798.879 2 7 -3 10 36227.1 1074.50 2 -7 4 10 37817.7 1042.18 1 4 3 13 3836.79 356.927 2 -7 4 13 3997.01 355.698 1 4 3 13 4218.22 309.525 3 -4 7 13 4321.81 380.339 1 7 -3 13 3835.71 372.708 2 -7 4 16 13143.6 669.182 1 4 3 16 13540.8 543.211 3 -4 7 16 12494.0 683.293 1 7 -3 16 14038.3 734.554 2 4 3 16 12845.0 656.466 2 -7 4 19 888.871 208.984 1 7 -3 19 780.317 201.521 2 4 3 19 721.879 172.924 1 -4 7 19 957.322 209.301 1 4 3 19 916.199 193.959 2 4 3 22 3910.55 408.076 1 -7 4 22 3859.51 411.655 1 4 3 22 3237.63 357.630 2 5 2 -24 10160.3 659.517 4 5 2 -21 644.880 163.502 3 5 2 -21 628.566 204.725 4 5 2 -18 1996.49 300.919 3 5 2 -18 1724.96 210.857 2 -5 7 -18 1588.00 268.544 4 -7 5 -18 1972.07 293.790 4 5 2 -15 2196.22 236.299 2 -5 7 -15 2418.15 302.495 4 -7 5 -15 2085.10 281.679 4 7 -2 -12 17925.8 776.991 3 5 2 -12 17731.3 785.354 3 5 2 -12 17622.8 658.554 2 -5 7 -12 18093.6 576.728 3 -5 7 -12 17590.0 741.244 4 -7 5 -12 18001.9 747.029 4 7 -2 -12 17942.7 532.384 2 7 -2 -9 1064.32 189.149 3 7 -2 -9 1171.91 153.734 2 5 2 -9 930.905 187.253 3 -5 7 -9 932.160 143.696 3 5 2 -9 1114.37 172.820 2 2 -7 -9 942.547 163.546 5 -2 -5 -9 1225.73 201.992 5 -5 7 -9 1045.10 176.913 4 -7 5 -9 1127.32 185.582 4 7 -2 -9 1057.16 149.684 4 7 -2 -6 31777.3 930.031 3 -7 5 -6 32713.2 699.803 3 5 2 -6 31593.7 898.007 2 5 2 -6 31854.1 960.148 3 -5 7 -6 33398.7 858.056 3 -2 -5 -6 32021.0 952.729 5 2 -7 -6 33283.1 901.700 5 -5 7 -6 33063.6 944.141 1 -5 7 -6 33120.4 870.904 4 -7 5 -6 32953.7 868.357 4 7 -2 -6 33042.8 796.924 4 5 2 -6 32564.7 393.264 1 7 -2 -6 32685.1 816.170 2 -7 5 -3 506.415 133.734 1 5 2 -3 533.127 66.1354 1 7 -2 -3 540.189 132.175 3 7 -2 -3 500.903 125.438 2 -7 5 -3 603.197 111.016 3 -5 7 -3 347.837 116.620 1 5 2 -3 494.397 130.159 3 5 2 -3 442.790 117.932 2 -2 -5 -3 395.763 118.159 5 -5 7 -3 280.261 98.3177 3 -5 7 -3 504.184 114.614 4 -7 5 -3 547.667 113.643 4 7 -2 0 21271.9 670.211 3 5 2 0 21433.7 759.962 2 5 2 0 19799.6 704.660 3 -5 7 0 20273.7 553.157 4 2 -7 0 19554.9 583.774 1 -7 5 0 22284.4 802.715 1 -7 5 0 20292.3 562.421 4 -5 7 0 20643.8 742.454 1 7 -2 0 20751.2 709.643 2 5 2 0 21461.9 496.613 1 -7 5 3 949.206 106.799 4 -7 5 3 925.936 178.223 1 7 -2 3 1079.65 143.796 3 7 -2 3 940.163 170.955 2 5 2 3 980.573 122.616 1 5 2 3 1027.06 165.703 3 5 2 3 914.065 179.228 2 -5 7 3 1043.16 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701.692 3 7 -1 8 23560.3 870.116 2 6 1 8 23815.7 876.032 2 -7 6 8 24873.8 901.444 1 -6 7 11 2422.30 300.220 1 6 1 11 2232.41 206.798 3 -7 6 11 2332.54 293.442 1 7 -1 11 2656.76 312.375 2 6 1 11 2654.69 307.199 2 -7 6 14 10194.8 624.155 1 -6 7 14 10165.8 627.688 1 7 -1 14 10571.3 631.967 2 6 1 14 10517.5 627.226 2 -7 6 17 308.684 143.182 1 -6 7 17 202.560 108.332 1 7 -1 17 563.413 168.203 2 6 1 17 263.068 151.609 2 7 -1 20 4762.44 468.866 2 6 1 20 4077.18 417.082 2 7 0 -17-119.011 129.324 3 -7 7 -17-14.3012 119.509 4 7 0 -14 13431.7 557.563 2 7 0 -14 14708.6 774.520 3 -7 7 -14 13678.4 708.251 4 7 0 -11-61.0208 99.8176 3 7 0 -11-69.2002 83.0838 2 0 -7 -11-142.738 111.797 5 -7 7 -11-33.2316 79.1162 4 7 0 -8 25870.9 818.781 2 7 0 -8 27412.3 962.935 3 -7 7 -8 26681.7 711.795 3 0 -7 -8 26860.6 932.970 5 -7 7 -8 25103.6 827.925 4 -7 7 -5 67.5337 114.297 1 7 0 -5 115.871 92.6456 3 7 0 -5 58.8462 94.9948 2 0 -7 -5 23.6431 83.1139 5 -7 7 -5-79.8016 74.2990 4 -7 7 -2 84.2587 86.2088 1 7 0 -2 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7738.37 532.433 2 0 8 16 7896.39 548.071 1 1 7 -18 4549.12 448.456 3 -1 8 -18 4663.85 436.187 3 -8 1 -15 518.418 180.834 4 -7 -1 -15 719.252 183.057 4 1 7 -15 673.359 195.524 3 -1 8 -15 798.270 218.478 3 1 7 -15 692.644 186.364 4 -1 8 -15 1217.92 257.687 4 1 7 -12 5138.81 459.099 3 -1 8 -12 4546.05 428.421 3 -1 8 -12 5437.41 475.882 4 -8 1 -12 4400.02 428.439 4 -7 -1 -12 4790.71 451.767 4 -8 1 -9 217.457 121.737 4 1 7 -9 66.5335 106.837 3 -1 8 -9-7.31449 121.290 3 -1 8 -9-47.1268 107.402 4 1 7 -6 28521.4 1035.74 3 -1 8 -6 30339.8 1047.55 3 8 -7 -6 28369.3 815.899 2 -8 1 -6 29522.4 1014.37 4 1 7 -3 2247.30 293.137 3 -1 8 -3 2013.56 280.293 3 8 -7 -3 2065.54 240.270 2 1 7 0 6475.49 486.954 3 -1 8 0 6656.78 496.783 3 8 -7 0 7022.24 460.877 2 -1 8 0 5957.73 322.037 1 -1 8 3 4756.81 311.737 1 1 7 3 5322.13 442.772 3 -1 8 3 5369.96 451.890 3 -7 -1 3 4873.55 347.004 5 7 -8 3 4643.62 394.128 2 8 -7 3 4543.30 394.788 2 -1 8 6 16396.6 621.041 1 1 7 6 16790.6 788.404 3 1 7 6 17249.9 564.356 1 -1 8 6 16600.5 803.870 3 -7 -1 6 17619.2 639.090 5 -8 1 6 18246.0 663.501 1 7 -8 6 17313.1 783.954 2 8 -7 6 16201.6 765.397 2 7 -8 9 777.435 188.294 2 -1 8 9 707.610 148.760 1 8 -7 9 1002.37 227.410 2 1 7 9 925.178 162.256 1 1 7 9 545.735 153.729 3 -1 8 9 860.988 189.920 3 -7 -1 9 868.747 154.747 5 1 7 9 469.802 135.862 2 1 7 12 10341.7 605.554 2 -1 8 12 10439.3 573.139 2 1 7 12 9893.15 621.932 3 -1 8 12 10408.5 661.545 3 -1 8 12 9359.14 549.568 1 1 7 12 9795.29 530.959 1 7 -8 12 10810.1 675.136 2 8 -7 12 11789.2 703.035 2 7 -8 15 292.077 131.508 2 8 -7 15 381.769 162.502 2 -1 8 15 337.936 120.858 1 1 7 15 532.405 161.334 2 1 7 15 406.173 146.252 3 -1 8 15 455.636 134.166 2 -1 8 15 57.6812 109.495 3 1 7 15 291.684 87.6135 1 1 7 18 5458.23 446.177 2 1 7 18 4547.38 438.613 3 -1 8 18 5190.73 474.978 1 1 7 18 4712.69 430.253 1 2 6 -19 5.62183 85.2907 3 2 6 -16 6087.39 505.934 3 -2 8 -16 5968.68 463.619 3 2 6 -16 6291.93 534.517 4 -2 8 -16 6023.32 519.810 4 -8 2 -16 5208.74 480.259 4 -6 -2 -16 5704.89 499.019 4 -8 2 -13 2328.06 311.926 4 -6 -2 -13 1878.33 286.542 4 2 6 -13 2051.33 290.337 3 -2 8 -13 1725.34 252.441 3 -2 8 -13 1965.27 291.923 4 2 6 -10 32060.4 1101.51 3 -2 8 -10 30532.7 1013.71 3 -2 8 -10 33348.7 1095.82 4 -8 2 -10 31939.3 1073.88 4 -8 2 -7 514.747 144.432 4 8 -6 -7 271.323 89.3899 2 2 6 -7 98.7593 106.172 3 -2 8 -7 248.516 126.772 3 -2 8 -7 351.496 134.967 4 2 6 -4 6004.70 459.770 3 -2 8 -4 4977.59 413.005 3 6 -8 -4 6215.64 310.930 5 8 -6 -4 5903.55 381.262 2 -2 8 -4 6011.00 331.663 1 -8 2 -4 5509.14 406.569 4 2 6 -1 6984.25 492.757 3 -2 8 -1 5940.50 452.989 3 -6 -2 -1 6071.71 404.314 5 8 -6 -1 6254.13 415.703 2 -2 8 -1 6274.25 353.891 1 2 6 2 13089.2 665.393 3 -2 8 2 12639.9 670.142 3 -6 -2 2 12396.2 563.010 5 8 -6 2 12311.2 608.814 2 -2 8 2 13366.4 535.925 1 -2 8 5 12851.7 559.348 1 2 6 5 11939.6 633.294 3 -2 8 5 13252.0 692.892 3 2 6 5 12508.1 435.891 1 -6 -2 5 12897.8 570.692 5 -8 2 5 13030.4 594.427 1 8 -6 5 12118.3 632.278 2 2 6 8 16178.3 735.225 2 -2 8 8 16822.3 679.498 1 2 6 8 16324.0 742.812 3 -2 8 8 16825.8 798.512 3 2 6 8 16866.1 578.773 1 8 -6 8 16234.7 764.987 2 -8 2 8 15812.1 653.762 1 8 -6 11 2168.54 294.878 2 -2 8 11 1748.78 237.727 1 2 6 11 2165.45 278.299 3 2 6 11 2082.36 275.766 2 -2 8 11 1566.73 257.107 3 2 6 11 2312.68 244.280 1 -8 2 11 2538.64 268.734 1 2 6 14 8623.22 551.378 2 -2 8 14 8954.22 495.069 2 2 6 14 8273.81 542.795 3 -2 8 14 8964.08 565.644 1 -2 8 14 8689.00 601.919 3 8 -6 14 8973.86 620.250 2 2 6 14 8232.21 498.037 1 -8 2 14 8951.51 518.010 1 2 6 17 350.519 122.152 1 -2 8 17 204.513 130.622 3 -2 8 17 254.524 119.947 1 2 6 17 253.743 109.113 2 2 6 17 183.761 97.8598 3 2 6 20 5112.34 462.374 1 2 6 20 4852.92 428.483 2 -8 3 -17 179.428 130.719 4 -5 -3 -17-44.9601 102.033 4 3 5 -17 212.608 133.600 3 -3 8 -17 152.367 83.5201 3 -3 8 -17-3.19050 86.3136 4 3 5 -14 20292.4 894.313 3 -3 8 -14 19938.9 776.968 3 -3 8 -14 21013.3 911.590 4 -8 3 -14 19792.7 877.418 4 -8 3 -11 1093.72 213.132 4 3 5 -11 876.717 194.950 3 -3 8 -11 801.225 167.546 3 -3 8 -11 822.894 176.243 4 3 5 -8 4231.10 393.605 3 -3 8 -8 3611.21 336.827 3 5 -8 -8 3623.44 262.453 5 -3 8 -8 3239.82 324.289 4 8 -5 -8 3394.71 259.473 2 -8 3 -8 3591.84 342.156 4 -8 3 -5-69.0363 102.884 4 8 -5 -5 255.018 91.8945 2 -3 8 -5 166.806 77.9743 1 3 5 -5-20.5003 106.393 3 -3 8 -5 51.9944 86.8259 3 5 -8 -5 183.299 72.4443 5 -5 -3 -5 131.003 98.9574 5 -3 8 -5 188.439 100.420 4 3 5 -2 17736.2 757.961 3 -3 8 -2 17200.3 739.594 3 -5 -3 -2 17726.2 711.267 5 -3 8 -2 18251.5 673.201 4 8 -5 -2 17272.0 664.647 2 -3 8 -2 19105.3 651.401 1 -8 3 -2 18444.2 684.642 4 3 5 1 1967.13 258.182 3 -5 -3 1 2245.99 252.704 5 -3 8 1 1872.75 255.469 3 -8 3 1 2345.13 272.427 1 8 -5 1 2375.88 263.907 2 -3 8 1 2331.52 241.370 1 -3 8 4 20641.8 724.929 1 3 5 4 21299.7 828.948 2 3 5 4 21178.3 810.681 3 -3 8 4 20780.8 840.727 3 -5 -3 4 21808.5 772.100 5 3 5 4 21245.6 507.097 1 -8 3 4 21321.8 781.756 1 8 -5 4 21553.0 814.553 2 3 5 7 5586.09 434.380 2 -3 8 7 5470.67 397.104 1 3 5 7 5567.04 419.247 3 -3 8 7 5737.75 456.939 3 8 -5 7 6056.47 453.640 2 3 5 7 5475.01 310.896 1 -8 3 7 6015.60 423.407 1 3 5 10 15863.1 734.598 2 -3 8 10 17453.7 739.081 1 3 5 10 15442.5 688.217 3 -3 8 10 15512.0 766.477 3 8 -5 10 16140.9 771.585 2 3 5 10 16388.4 604.012 1 -8 3 10 16526.8 706.611 1 -3 8 13 624.197 156.402 1 8 -5 13 977.532 217.313 2 3 5 13 1086.00 204.107 2 3 5 13 844.708 166.775 3 -8 3 13 1036.05 196.594 1 3 5 13 981.899 171.530 1 3 5 16 3923.90 388.228 2 3 5 16 3211.57 325.524 3 -3 8 16 3745.16 386.672 1 8 -5 16 4215.43 436.265 2 3 5 16 4063.61 365.569 1 -8 3 16 3814.04 368.774 1 3 5 19 408.992 139.964 2 -8 3 19 66.0705 121.901 1 3 5 19 168.719 103.998 1 4 4 -18 13743.3 784.382 3 -4 8 -18 14652.4 809.777 4 -8 4 -18 14300.0 799.112 4 4 4 -15 822.147 213.803 3 -4 8 -15 932.430 169.177 3 -4 8 -15 765.691 180.481 4 -8 4 -15 896.673 206.803 4 4 4 -12 3311.95 362.302 3 -4 8 -12 2597.90 272.066 3 -4 8 -12 3107.20 336.576 4 -8 4 -12 2451.99 304.065 4 -8 4 -9 1138.16 196.305 4 4 -8 -9 1205.88 174.375 5 8 -4 -9 1235.13 158.082 2 4 4 -9 1065.40 216.363 3 -4 8 -9 1085.85 197.429 3 -4 8 -9 1267.66 207.788 4 4 4 -6 19055.7 797.813 3 -4 8 -6 19130.3 742.758 3 4 -8 -6 17786.5 636.509 5 -4 -4 -6 18749.8 764.979 5 -4 8 -6 19621.1 726.741 4 -4 8 -6 18467.2 684.225 1 8 -4 -6 18433.9 636.830 2 -8 4 -6 18888.8 719.663 4 4 4 -3 2427.50 271.592 2 4 4 -3 2535.21 286.991 3 -4 8 -3 2536.34 282.930 3 -4 -4 -3 2236.51 266.317 5 -4 8 -3 2494.54 244.024 4 8 -4 -3 2898.11 231.177 4 -4 8 -3 2402.43 251.004 1 8 -4 -3 2533.29 257.421 2 -8 4 -3 2508.43 255.590 4 4 4 0 30586.9 973.893 2 4 4 0 31913.4 983.899 3 -4 8 0 33777.4 1017.61 3 -4 -4 0 32725.6 976.233 5 -4 8 0 34099.5 832.901 4 -8 4 0 31689.3 997.466 1 8 -4 0 32596.8 938.344 2 -8 4 0 32738.7 829.176 4 -4 8 0 32856.8 923.444 1 4 4 3 2211.98 273.398 2 4 4 3 2132.25 262.305 3 -4 8 3 2153.13 272.472 3 -4 8 3 2732.79 222.898 4 -8 4 3 2805.76 297.988 1 8 -4 3 2336.29 270.389 2 4 4 3 2380.96 166.147 1 -4 8 3 2406.98 259.986 1 4 4 6 18849.4 552.590 1 -4 8 6 18803.5 746.041 1 4 4 6 19207.1 789.059 2 4 4 6 18410.9 725.729 3 -4 8 6 19358.5 517.311 4 8 -4 6 18032.2 767.006 2 -8 4 6 18051.2 750.021 1 -4 8 9 989.654 186.235 1 4 4 9 1310.01 173.861 1 8 -4 9 1270.96 220.141 2 4 4 9 1279.43 199.622 3 4 4 9 819.243 183.483 2 -8 4 9 1068.84 195.960 1 4 4 12 2712.73 320.726 2 4 4 12 2537.24 261.883 1 -4 8 12 2961.87 333.472 1 4 4 12 2524.87 270.690 3 8 -4 12 2836.39 334.945 2 -8 4 12 2539.74 304.044 1 -4 8 15 1058.08 221.749 1 4 4 15 797.337 166.816 1 8 -4 15 981.454 204.301 2 4 4 15 1143.71 221.856 2 4 4 15 1046.65 177.151 3 -8 4 15 1297.09 251.124 1 -8 4 18 13647.0 725.020 1 4 4 18 12443.8 669.017 1 -4 8 18 13669.2 768.980 1 8 -4 18 13817.4 799.413 2 4 4 18 14868.9 767.168 2 4 4 21 494.822 164.858 2 4 4 21 181.265 101.401 1 -8 4 21 593.301 168.948 1 5 3 -16 3677.16 400.154 3 5 3 -16 3728.63 338.913 2 -5 8 -16 3712.94 398.592 4 -8 5 -16 3722.95 394.524 4 5 3 -13 1003.59 210.609 3 -5 8 -13 1152.90 174.228 3 5 3 -13 762.391 175.121 2 -5 8 -13 1026.72 211.381 4 -8 5 -13 1185.50 219.993 4 5 3 -10 16569.2 780.719 3 5 3 -10 16129.5 695.476 2 -5 8 -10 16729.8 649.581 3 3 -8 -10 15898.3 656.655 5 -5 8 -10 15921.4 711.391 4 -8 5 -10 16421.9 718.641 4 8 -3 -10 16596.3 571.905 2 5 3 -7 5320.60 433.934 3 5 3 -7 5495.43 411.282 2 -5 8 -7 5990.52 400.333 3 3 -8 -7 5919.55 396.170 5 -3 -5 -7 6249.10 456.988 5 -5 8 -7 5719.59 414.092 1 -5 8 -7 6081.62 408.574 4 -8 5 -7 6335.85 420.074 4 8 -3 -7 5530.67 354.276 2 5 3 -4 20574.0 791.603 2 5 3 -4 20242.9 806.913 3 -5 8 -4 22489.3 791.805 3 3 -8 -4 21297.7 751.925 5 -3 -5 -4 20218.2 797.910 5 -8 5 -4 21899.7 867.040 1 -5 8 -4 21942.4 715.874 4 -5 8 -4 20747.7 773.199 1 -8 5 -4 21399.1 714.781 4 8 -3 -4 22280.1 741.299 2 5 3 -1 2392.89 280.368 3 8 -3 -1 1943.07 232.321 2 -5 8 -1 1956.22 246.672 1 -3 -5 -1 2560.52 286.772 5 5 3 -1 1897.61 251.740 2 -5 8 -1 2139.71 256.106 3 -5 8 -1 2356.31 217.786 4 -8 5 -1 2746.85 312.768 1 -8 5 -1 2149.86 211.034 4 5 3 2 18222.9 765.792 2 5 3 2 17704.0 713.951 3 -5 8 2 18688.3 536.682 4 -8 5 2 18310.9 774.942 1 8 -3 2 18563.9 742.103 2 -8 5 2 18132.7 545.472 4 -5 8 2 17957.5 732.643 1 8 -3 5 153.435 111.526 2 5 3 5 254.477 111.260 3 -8 5 5 182.131 95.9242 1 5 3 5 51.7970 72.6818 2 -5 8 5 166.999 116.462 1 5 3 8 4076.50 383.217 2 -5 8 8 3327.40 339.143 1 5 3 8 3680.06 312.632 3 8 -3 8 3750.33 366.248 2 -8 5 8 3728.86 361.800 1 -5 8 11 764.610 183.704 1 8 -3 11 798.733 198.507 2 5 3 11 771.136 194.766 2 5 3 11 823.338 139.678 3 -8 5 11 898.749 197.358 1 -8 5 14 21205.9 894.928 1 -5 8 14 20885.5 906.564 1 5 3 14 20514.1 708.681 3 8 -3 14 21700.1 940.345 2 5 3 14 19832.1 865.574 2 -5 8 17 94.9447 110.397 1 8 -3 17 192.764 118.838 2 5 3 17 105.204 102.040 2 -8 5 17 225.161 123.922 1 5 3 20 4034.68 408.730 1 5 3 20 4117.47 433.928 2 6 2 -20 4951.22 461.100 4 -6 8 -17 207.355 124.098 4 -8 6 -17 422.300 164.938 4 6 2 -14 8602.06 606.128 3 6 2 -14 9400.09 525.082 2 -6 8 -14 8392.75 565.860 4 -8 6 -14 8200.15 558.257 4 -6 8 -11 2071.19 221.123 3 8 -2 -11 2229.19 297.949 3 6 2 -11 2171.87 304.067 3 6 2 -11 1928.64 250.039 2 2 -8 -11 1731.82 241.785 5 8 -2 -11 2096.13 216.753 2 -6 8 -11 2212.69 280.102 4 -8 6 -11 2185.62 279.828 4 8 -2 -8 16713.7 756.270 3 6 2 -8 16908.4 709.538 2 6 2 -8 17347.7 786.749 3 -6 8 -8 16984.7 644.562 3 2 -8 -8 15419.7 684.216 5 -2 -6 -8 17779.0 789.087 5 -6 8 -8 16345.8 683.859 4 -8 6 -8 16894.0 695.988 4 8 -2 -8 15662.1 612.070 2 8 -2 -5 12357.2 615.413 3 6 2 -5 12956.2 627.773 2 6 2 -5 12165.4 639.925 3 -6 8 -5 12930.8 585.306 3 2 -8 -5 12815.5 619.915 5 -2 -6 -5 12145.9 638.540 5 -8 6 -5 12727.6 683.800 1 -6 8 -5 12263.4 634.891 1 -6 8 -5 13036.8 561.679 4 -8 6 -5 12002.3 541.209 4 8 -2 -5 12342.9 565.243 2 8 -2 -2 12862.4 593.403 3 6 2 -2 12501.3 627.460 2 6 2 -2 13818.9 649.767 3 -2 -6 -2 11966.7 625.550 5 -6 8 -2 13227.3 513.603 4 -8 6 -2 12628.2 664.477 1 -6 8 -2 12671.7 636.728 1 -8 6 -2 12908.5 511.894 4 8 -2 -2 13216.2 608.311 2 8 -2 1 6290.32 394.896 3 6 2 1 5923.77 439.402 2 6 2 1 6379.15 428.068 3 -6 8 1 6059.34 302.632 4 -8 6 1 6752.77 489.343 1 -8 6 1 6322.47 316.539 4 -6 8 1 7132.78 486.331 1 8 -2 1 6575.16 448.285 2 6 2 4 6008.83 454.811 2 8 -2 4 5550.62 346.878 3 6 2 4 5611.27 390.008 3 -8 6 4 6620.72 486.763 1 8 -2 4 5462.41 424.187 2 -6 8 4 5905.00 446.927 1 8 -2 7 215.255 124.195 2 6 2 7 404.190 130.762 3 6 2 7 108.370 94.6365 2 -8 6 7 156.344 95.2460 1 -6 8 7 224.529 137.774 1 -6 8 10 32054.5 1101.79 1 6 2 10 31277.4 866.983 3 8 -2 10 33985.9 1134.07 2 -8 6 10 32568.6 1107.19 1 6 2 10 34606.4 1136.79 2 8 -2 13 2007.92 297.102 2 6 2 13 1950.95 285.354 2 -8 6 13 2324.84 315.987 1 -6 8 13 1969.03 290.567 1 -8 6 16 5203.72 475.283 1 -6 8 16 5682.09 508.278 1 8 -2 16 5971.13 515.039 2 6 2 16 6224.57 511.527 2 8 -1 -15 397.277 155.774 3 7 1 -15 425.285 168.001 3 -7 8 -15 702.541 193.164 4 -8 7 -15 421.228 162.351 4 7 1 -12 9699.45 533.671 2 8 -1 -12 10475.5 654.620 3 7 1 -12 9512.93 632.438 3 -7 8 -12 10656.2 614.066 4 -8 7 -12 10407.3 606.619 4 8 -1 -12 10306.2 504.409 2 8 -1 -9 811.992 198.389 3 7 1 -9 582.431 172.246 3 8 -1 -9 787.560 154.672 2 7 1 -9 545.888 137.731 2 -7 8 -9 946.784 152.935 3 1 -8 -9 1036.72 196.638 5 -1 -7 -9 340.382 138.964 5 -7 8 -9 1123.47 194.185 4 -8 7 -9 664.776 160.490 4 7 1 -6 17453.2 736.493 2 8 -1 -6 16359.8 746.673 3 7 1 -6 17060.1 779.181 3 -7 8 -6 17578.2 667.404 3 1 -8 -6 16265.9 737.933 5 -1 -7 -6 16649.7 770.640 5 -8 7 -6 18064.7 840.384 1 -7 8 -6 16860.6 786.689 1 -7 8 -6 16593.9 656.499 4 -8 7 -6 16952.9 663.429 4 8 -1 -6 17012.9 694.978 2 7 1 -3 4403.26 384.821 2 8 -1 -3 4725.83 387.294 3 7 1 -3 4884.47 403.340 3 1 -8 -3 4565.38 398.224 5 -8 7 -3 4831.19 431.981 1 -7 8 -3 4894.94 325.841 4 -7 8 -3 5430.45 449.181 1 -8 7 -3 4800.06 323.070 4 -1 -7 -3 5361.16 439.916 5 8 -1 -3 4537.81 375.124 2 7 1 0 6928.70 488.395 2 8 -1 0 6574.03 435.830 3 7 1 0 6860.65 457.458 3 -8 7 0 6055.93 484.080 1 -7 8 0 7176.30 510.041 1 -8 7 0 6465.53 328.933 4 8 -1 0 6797.81 474.009 2 8 -1 3 1920.71 226.713 3 7 1 3 2084.34 248.207 3 8 -1 3 2103.57 276.256 2 7 1 3 2698.19 310.024 2 -8 7 3 2422.55 306.313 1 -7 8 3 2061.34 286.175 1 8 -1 6 30075.7 813.915 3 7 1 6 30296.7 882.112 3 -8 7 6 30265.1 1081.43 1 8 -1 6 30333.0 1045.85 2 -7 8 6 29504.1 1054.44 1 7 1 6 29716.1 1042.67 2 8 -1 9 93.5026 104.703 2 7 1 9 344.560 152.406 2 7 1 9 17.4695 58.5478 3 -8 7 9 86.3842 126.870 1 -7 8 9-35.0435 95.6613 1 -8 7 12 4835.10 459.118 1 -7 8 12 5437.48 485.886 1 8 -1 12 4853.31 453.071 2 7 1 12 4936.41 458.877 2 8 -1 15 875.186 211.889 2 7 1 15 450.056 178.339 2 -8 7 15 654.271 182.793 1 -7 8 15 1070.92 232.856 1 -8 8 -16 8009.79 596.918 4 -8 8 -13 40.6592 97.6914 4 8 0 -10 9859.03 640.458 3 0 -8 -10 9437.54 611.474 5 -8 8 -10 9593.82 570.993 4 8 0 -10 10262.5 560.845 2 8 0 -7 18.4596 99.0483 3 8 0 -7-102.824 94.1866 2 0 -8 -7-19.8893 79.6358 5 -8 8 -7-29.0906 60.7831 3 -8 8 -7-15.3524 64.4111 4 8 0 -4 5650.88 449.972 3 0 -8 -4 5598.02 461.884 5 -8 8 -4 7338.79 547.571 1 -8 8 -4 5886.88 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670.978 182.861 3 -4 9 -7 758.497 185.170 3 5 -9 -7 869.149 152.759 5 -4 9 -7 689.184 156.342 4 4 5 -4 18582.5 817.959 2 4 5 -4 18778.7 843.411 3 -4 9 -4 19336.5 834.135 3 5 -9 -4 17543.6 658.509 5 -5 -4 -4 17490.3 776.510 5 -4 9 -4 18808.1 738.404 4 -4 9 -4 19187.7 725.291 1 9 -5 -4 19031.5 723.875 2 -9 4 -4 17727.4 728.444 4 4 5 -1 2684.84 322.578 2 4 5 -1 2554.72 321.342 3 -4 9 -1 2837.28 335.384 3 -5 -4 -1 2480.19 291.858 5 -4 9 -1 2624.62 270.505 4 9 -5 -1 2738.88 299.247 2 -4 9 -1 2356.13 262.475 1 -9 4 -1 2459.58 260.566 4 4 5 2 23838.7 937.189 2 4 5 2 23112.6 904.682 3 -4 9 2 23915.7 949.393 3 -5 -4 2 23568.2 881.359 5 -4 9 2 24193.1 740.004 4 -9 4 2 22068.6 882.318 1 9 -5 2 23459.1 886.390 2 -4 9 2 23808.0 839.215 1 9 -5 5 579.648 182.560 2 -9 4 5 495.320 166.027 1 4 5 5 492.138 142.299 3 4 5 5 645.271 167.756 2 -5 -4 5 638.674 163.142 5 -4 9 5 539.874 161.767 3 -4 9 5 775.674 173.253 1 -4 9 8 2688.97 315.420 1 9 -5 8 1988.12 295.028 2 -9 4 8 2358.97 305.615 1 4 5 8 2181.01 282.194 3 4 5 8 2328.24 305.102 2 -4 9 8 1743.16 278.643 3 -4 9 11 207.557 124.657 1 9 -5 11-6.91596 110.371 2 4 5 11 132.209 132.955 2 4 5 11 292.955 125.261 3 -9 4 11 94.2954 132.327 1 -4 9 11 61.8789 111.780 3 4 5 14 4874.46 456.134 2 -4 9 14 5955.12 502.068 1 4 5 14 4989.59 413.143 3 4 5 14 5139.72 400.912 1 -9 4 14 5605.96 479.673 1 -9 4 17-2.20852 94.8669 1 4 5 17-366.209 132.453 1 5 4 -17 285.041 125.089 2 5 4 -14 4980.59 434.672 2 -5 9 -14 5651.07 495.503 4 -9 5 -14 5391.99 477.623 4 5 4 -11 361.803 157.574 3 -5 9 -11 243.905 109.303 3 5 4 -11 121.925 152.660 2 -5 9 -11 92.2409 77.5206 4 -9 5 -11-76.7363 111.015 4 -9 5 -8 2279.87 283.444 4 -5 9 -8 2492.08 287.967 3 5 4 -8 2035.47 293.250 3 4 -9 -8 2575.73 273.558 5 5 4 -8 2128.75 282.928 2 9 -4 -8 2533.98 252.844 2 -5 9 -8 2272.28 279.765 4 -9 5 -5 649.029 151.498 4 -5 9 -5 551.901 151.463 1 9 -4 -5 705.616 151.443 2 5 4 -5 626.979 191.977 3 -5 9 -5 568.799 164.141 3 5 4 -5 536.892 156.441 2 4 -9 -5 692.021 144.643 5 -4 -5 -5 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1 7 2 8 15570.5 814.495 2 9 -2 11-135.356 126.861 2 7 2 11 201.354 143.570 2 -9 7 11 246.067 145.469 1 -7 9 11 1.62766 141.147 1 -8 9 -14 5667.52 500.172 4 -9 8 -14 4985.57 464.381 4 8 1 -11 965.458 204.556 2 1 -9 -11 653.662 182.092 5 -8 9 -11 725.322 180.376 4 -9 8 -11 774.972 184.883 4 8 1 -8 3836.09 388.162 2 9 -1 -8 3727.20 399.147 3 8 1 -8 2795.57 345.448 3 1 -9 -8 2942.81 348.801 5 -1 -8 -8 3032.85 366.964 5 -8 9 -8 3827.74 351.947 4 -9 8 -8 3163.01 326.475 4 9 -1 -8 3138.91 323.636 2 -9 8 -5-427.116 166.910 1 -8 9 -5-38.8685 119.240 1 9 -1 -5 184.480 120.983 3 9 -1 -5 18.1141 111.393 2 8 1 -5 153.977 124.902 3 8 1 -5-314.903 191.995 2 1 -9 -5-39.3397 100.870 5 -1 -8 -5 144.589 111.992 5 -8 9 -5 168.739 94.3377 3 8 1 -2 17398.7 822.173 2 9 -1 -2 16460.7 759.744 3 8 1 -2 16027.3 770.676 3 1 -9 -2 17126.8 829.321 5 -1 -8 -2 16704.8 829.985 5 -9 8 -2 16860.5 871.934 1 -8 9 -2 15997.2 834.754 1 9 -1 -2 17414.2 810.828 2 -9 8 1 1217.52 244.814 1 9 -1 1 1108.17 208.399 3 9 -1 1 1153.95 226.193 2 8 1 1 1438.60 237.370 3 -8 9 1 1422.45 269.012 1 8 1 1 1285.24 236.806 2 9 -1 4 7947.84 476.910 3 8 1 4 8010.27 513.072 3 -9 8 4 7192.41 571.323 1 -8 9 4 8234.76 611.678 1 9 -1 4 8105.05 578.296 2 8 1 4 8044.98 585.471 2 9 -1 7 717.408 213.226 2 8 1 7 249.271 133.582 2 -9 8 7 237.393 135.932 1 -8 9 7 271.152 149.791 1 9 0 -9 204.449 122.582 2 9 0 -6 884.192 205.932 3 9 0 -6 867.169 226.705 2 9 0 -3 166.710 122.900 3 9 0 -3-355.397 148.401 2 9 0 0 36342.4 1157.90 3 0 -9 0 35706.4 1257.85 5 9 0 0 36323.9 1233.83 2 9 0 3-78.5599 111.668 3 9 0 3 78.4408 75.6702 2 10 -9 1 821.016 211.684 2 -2 10 -6 6252.09 529.801 4 -2 10 -3 4466.92 429.732 4 10 -8 -3 4481.18 397.624 2 10 -8 0 5567.17 466.122 2 10 -8 3 1201.26 244.005 2 -8 -2 3 960.402 191.622 5 -3 10 -13 649.749 186.439 3 -3 10 -10 12430.8 741.433 3 -3 10 -10 12936.3 763.049 4 -10 3 -7 1130.62 227.403 4 -3 10 -7 1233.07 241.972 3 -3 10 -7 1449.68 259.632 4 -3 10 -4 6731.75 548.122 3 -3 10 -4 5355.50 450.250 4 10 -7 -4 5696.38 432.150 2 10 -7 -1 129.916 131.360 2 3 7 -1-135.020 106.079 3 -3 10 -1 94.2929 98.0094 3 -7 -3 -1 131.413 140.833 5 -3 10 -1 162.208 113.805 4 3 7 2 6610.72 540.484 3 -3 10 2 6347.71 546.117 3 -7 -3 2 6145.29 469.489 5 10 -7 2 5279.18 471.630 2 -10 3 5 1758.72 277.413 1 10 -7 5 2086.69 304.806 2 3 7 5 2117.51 315.124 3 -7 -3 5 1588.83 246.774 5 -3 10 8 6801.48 495.917 1 3 7 8 7602.05 579.619 3 -7 -3 8 5471.51 439.021 5 -10 3 8 6766.94 502.861 1 -7 -3 11 1090.79 207.683 5 -3 10 11 420.338 141.856 1 -10 4 -11 1524.36 276.137 4 -4 10 -11 1629.52 259.812 3 -4 10 -11 1550.16 266.218 4 -4 10 -8 3320.69 375.327 3 -4 10 -8 3949.54 398.921 4 -10 4 -8 3266.25 373.704 4 -10 4 -5 151.250 97.0288 4 10 -6 -5 50.9620 81.3769 2 4 6 -5 175.855 86.7618 3 -4 10 -5 240.633 126.366 3 4 6 -5 179.196 114.919 2 -4 10 -5 9.50522 77.9048 4 4 6 -2 19349.6 905.510 2 4 6 -2 17096.5 867.566 3 -4 10 -2 18324.0 882.836 3 -6 -4 -2 18456.8 841.324 5 -4 10 -2 18925.1 775.251 4 10 -6 -2 18191.7 789.269 2 10 -6 1 133.056 137.182 2 4 6 1-94.8094 144.280 3 -4 10 1-96.8011 81.7291 1 -4 10 1 67.0914 105.925 3 4 6 1-34.6308 112.559 2 -6 -4 1 202.820 139.406 5 -10 4 4 2623.68 329.094 1 10 -6 4 2656.38 330.565 2 4 6 4 2369.98 326.711 3 4 6 4 2031.45 312.006 2 -4 10 4 2256.78 317.494 3 -6 -4 4 2487.39 311.247 5 -4 10 4 2834.76 319.330 1 10 -6 7 487.873 166.030 2 -10 4 7 707.668 201.867 1 4 6 7 370.111 172.674 3 -6 -4 7 418.516 164.970 5 -4 10 7 441.324 143.365 1 -4 10 10 9776.89 636.392 1 4 6 10 9402.34 625.260 3 -10 4 10 9154.62 608.639 1 -10 4 13 1728.59 276.188 1 4 6 13 1942.63 289.975 3 -10 5 -12 2666.83 352.266 4 5 5 -12 2330.30 316.721 2 -5 10 -12 2748.16 352.453 4 -10 5 -9 277.030 126.343 4 -5 10 -9 37.6242 110.646 3 5 5 -9-26.1578 99.5797 2 -5 10 -9 160.923 112.199 4 5 5 -6 8580.18 597.547 2 5 5 -6 7489.65 582.459 3 -5 10 -6 7802.44 557.558 3 5 -10 -6 7506.46 471.907 5 -5 -5 -6 7739.41 574.181 5 -5 10 -6 7919.78 518.543 1 -5 10 -6 7274.52 504.013 4 -10 5 -6 7858.33 529.963 4 -10 5 -3 117.443 95.3790 4 10 -5 -3-148.831 118.298 2 -5 10 -3 130.214 104.808 1 5 5 -3 102.872 120.530 3 -5 10 -3-57.8118 128.537 3 5 5 -3 21.7340 107.855 2 5 -10 -3 67.0723 75.9167 5 -5 -5 -3 127.180 89.2647 5 -5 10 -3-54.5296 71.6437 4 5 5 0 15204.0 802.196 2 5 5 0 14702.5 785.610 3 -5 10 0 15004.0 799.869 3 -5 -5 0 16144.8 792.135 5 -10 5 0 15363.5 804.459 1 10 -5 0 15951.2 766.953 2 -5 10 0 17171.6 774.369 1 -10 5 3-86.9444 121.642 1 10 -5 3-139.322 112.065 2 5 5 3-7.16786 101.811 3 5 5 3 63.5592 106.939 2 -5 10 3 96.3501 120.422 3 -5 -5 3-128.256 116.396 5 -5 10 3-40.9857 104.596 1 5 5 6 7767.16 590.098 2 5 5 6 7140.15 532.325 3 -5 10 6 8672.11 631.625 3 -5 -5 6 8168.59 572.906 5 -10 5 6 7862.41 575.302 1 10 -5 6 8096.35 591.079 2 -5 10 6 7787.22 553.242 1 -10 5 9-19.1207 104.806 1 5 5 9 152.133 134.595 3 -5 10 9 192.137 135.529 1 -10 5 12 2536.05 339.741 1 5 5 12 2838.46 336.732 3 -10 6 -13 1934.22 305.141 4 6 4 -13 1916.52 281.037 2 -6 10 -13 1959.84 305.180 4 6 4 -10 9619.30 628.314 2 4 -10 -10 9362.68 566.385 5 -6 10 -10 8892.76 596.843 4 -10 6 -10 9294.99 607.715 4 -10 6 -7 666.350 168.557 4 -6 10 -7 507.547 162.556 3 6 4 -7 256.991 115.107 2 4 -10 -7 246.024 112.241 5 -6 10 -7 473.429 137.236 4 -6 10 -4 3073.54 365.302 3 10 -4 -4 2562.26 302.312 2 6 4 -4 2699.16 349.044 3 4 -10 -4 2592.52 305.972 5 6 4 -4 2642.96 337.189 2 -4 -6 -4 2443.22 333.853 5 -6 10 -4 3172.88 352.501 1 -10 6 -1 23.1246 102.832 1 10 -4 -1-37.4011 131.535 2 -6 10 -1 71.3943 98.7346 1 6 4 -1-64.5295 92.8345 3 6 4 -1 103.104 119.288 2 -6 10 -1 209.735 150.417 3 -4 -6 -1 25.1623 88.8075 5 6 4 2 18451.7 889.672 2 6 4 2 17854.0 841.210 3 -6 10 2 18287.7 880.408 3 -4 -6 2 18235.5 865.725 5 -10 6 2 18716.6 909.070 1 10 -4 2 17817.9 836.104 2 -6 10 2 19332.1 880.708 1 10 -4 5-136.162 133.358 2 -10 6 5-78.2792 150.569 1 6 4 5 21.1260 92.4487 3 6 4 5 165.370 150.427 2 -6 10 5 241.051 140.261 3 -6 10 5 164.913 130.913 1 6 4 8 3896.92 383.148 3 -10 6 8 4045.13 427.612 1 -6 10 8 3351.97 381.205 1 7 3 -11 702.316 178.292 2 -7 10 -11 790.936 205.418 4 -10 7 -11 719.400 190.713 4 7 3 -8 7347.44 549.901 2 3 -10 -8 5730.76 471.992 5 -10 7 -8 6174.88 465.001 4 -7 10 -5 2324.28 323.058 1 10 -3 -5 2333.85 292.511 2 7 3 -5 2249.85 324.179 3 7 3 -5 2289.65 317.382 2 -7 10 -5 1647.09 276.441 3 3 -10 -5 1664.24 262.991 5 7 3 -2 5771.15 499.756 2 7 3 -2 6208.95 510.816 3 -7 10 -2 5987.43 491.498 3 3 -10 -2 6350.65 501.399 5 -3 -7 -2 5834.15 512.631 5 -10 7 -2 6793.42 571.406 1 -7 10 -2 5857.15 501.301 1 10 -3 -2 5414.93 463.191 2 -10 7 1 144.147 131.045 1 10 -3 1-40.2543 130.059 2 7 3 1 63.9499 93.6982 3 -7 10 1 47.3096 109.657 1 7 3 1 146.790 116.128 2 -3 -7 1 7.82453 100.608 5 -7 10 1-2.96466 117.678 3 7 3 4 5193.09 442.649 3 -10 7 4 5313.64 500.608 1 10 -3 4 5874.11 502.042 2 -7 10 4 5151.52 476.026 1 7 3 7 1084.31 217.277 3 -7 10 7 1128.80 251.831 1 8 2 -9 580.506 168.801 2 8 2 -6 12977.0 737.904 2 10 -2 -6 12626.9 736.455 3 2 -10 -6 12168.6 715.302 5 10 -2 -6 12740.2 684.561 2 -8 10 -3 1110.29 226.349 1 10 -2 -3 898.308 216.074 3 10 -2 -3 1158.88 240.804 2 8 2 -3 1411.36 262.860 3 8 2 -3 742.883 195.620 2 2 -10 -3 1168.18 234.981 5 -8 10 -3 1015.61 227.929 3 10 -2 0 5067.43 426.232 3 8 2 0 5217.47 471.663 3 -8 10 0 5742.17 494.070 3 -8 10 0 4970.25 485.862 1 10 -2 0 5860.39 493.594 2 8 2 3 4377.24 417.826 3 10 -2 3 4746.07 460.348 2 10 -1 -4 8315.91 601.926 3 10 -1 -4 8180.22 587.263 2 10 -1 -1 603.771 177.421 3 9 1 -1 925.760 224.970 3 9 1 2 8874.69 593.661 3 11 -7 0 4482.52 441.905 2 11 -6 -1 441.822 155.807 2 11 -6 2 2134.04 311.822 2 -5 11 5-0.74801 86.9741 1 -6 11 -5 121.735 95.0632 3 11 -5 -2 2094.28 289.943 2 -6 11 -2 2142.27 303.169 1 11 -5 1 172.014 113.049 2 -6 11 1 241.346 126.650 1 -6 11 4 9459.60 648.288 1 11 -4 -3 783.172 182.923 2 -7 11 -3 809.007 221.148 3 4 -11 -3 852.592 182.678 5 11 -4 0 5587.33 496.737 2 0 0 0 0.00 0.00 0 TITL exp_257_2_230_00 in R3c REM R3c (#161 in standard setting) CELL 0.71073 8.209097 8.209097 22.876124 90.0000 90.0000 120.0000 ZERR 6.00 0.000261 0.000261 0.000833 0.0000 0.0000 0.0000 LATT -3 SYMM -y, x-y, z SYMM -x+y,-x, z SYMM -y,-x, z+1/2 SYMM -x+y, y, z+1/2 SYMM x, x-y, z+1/2 SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END ; _shelx_hkl_checksum 80143