#------------------------------------------------------------------------------ #$Date: 2021-09-15 04:49:16 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269148 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243918.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243918 loop_ _publ_author_name 'Conrad-Marut, Linden H.' 'Reinheimer, Eric W.' 'Johnson, Adam R.' _publ_section_title ; Synthesis and structure determination of racemic (\D/\L)-tris(ethylenediamine)cobalt(III) trichloride hemi(hexaaquasodium chloride) ; _journal_coeditor_code HB7980 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021009336 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Co (C2 H8 N2)3] Cl3, {[Na (H2 O1)6]Cl}0.5' _chemical_formula_moiety 'C6 H24 Co1 N6, 3.5(Cl), 0.5(H12 Na1 O6)' _chemical_formula_sum 'C6 H30 Cl3.5 Co N6 Na0.5 O3' _chemical_formula_weight 428.86 _chemical_name_systematic ; (\D/\L)-Tris(ethylenediamine)cobalt(III) trichloride hemi(hexaaquasodium chloride) ; _space_group_crystal_system trigonal _space_group_IT_number 165 _space_group_name_Hall '-P 3 2"c' _space_group_name_H-M_alt 'P -3 c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 4 _cell_length_a 11.4290(2) _cell_length_b 11.4290(2) _cell_length_c 15.5815(2) _cell_measurement_reflns_used 30262 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.6570 _cell_measurement_theta_min 2.0590 _cell_volume 1762.61(5) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2020) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; ShelXL (Sheldrick, 2015b) ; _computing_structure_solution ; ShelXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini II' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_unetI/netI 0.0086 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 65362 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.885 _diffrn_reflns_theta_min 2.614 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.530 _exptl_absorpt_correction_T_max 0.794 _exptl_absorpt_correction_T_min 0.664 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; (CrysalisPro; Rigaku OD, 2020) ; _exptl_crystal_colour 'clear light orange' _exptl_crystal_density_diffrn 1.616 _exptl_crystal_description block _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.385 _exptl_crystal_size_mid 0.289 _exptl_crystal_size_min 0.217 _refine_diff_density_max 0.473 _refine_diff_density_min -0.762 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 1860 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0311 _refine_ls_R_factor_gt 0.0266 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.9272P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0704 _refine_ls_wR_factor_ref 0.0724 _reflns_number_gt 1643 _reflns_number_total 1860 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; exp_311.res created by SHELXL-2014/7 TITL exp_311_a.res in P-3c1 REM Old TITL exp_311_a.res in P-3c1 REM SHELXT solution in P-3c1 REM R1 0.081, Rweak 0.002, Alpha 0.015, Orientation as input REM Formula found by SHELXT: Cl7 Co2 N12 Na O18 CELL 0.71073 11.429 11.429 15.5815 90 90 120 ZERR 4 0.0002 0.0002 0.0002 0 0 0 LATT 1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,0.5-Z SYMM -Y+X,-Y,0.5-Z SYMM -X,-X+Y,0.5-Z SFAC C H Cl Co N Na O UNIT 24 120 14 4 24 2 12 EQIV $1 1-Y+X,1-Y,1.5-Z EQIV $2 -X,-X+Y,1.5-Z EQIV $3 -1+Y,+X,1.5-Z EQIV $4 +X,1+X-Y,0.5+Z L.S. 10 PLAN 20 HTAB N1 Cl1_$1 HTAB N1 Cl1_$4 HTAB N2 Cl1 HTAB N2 Cl1_$2 HTAB O1 Cl1 HTAB O1 Cl2 HTAB C2 O1_$3 BOND $H list 4 fmap 2 acta OMIT 0 1 0 REM REM REM WGHT 0.037300 0.927200 FVAR 0.40992 CO1 4 0.333333 0.666667 0.881505 10.33333 0.01928 0.01928 = 0.01412 0.00000 0.00000 0.00964 CL1 3 0.102420 0.612654 0.625165 11.00000 0.03216 0.04226 = 0.02759 0.00448 0.00203 0.01808 CL2 3 0.000000 1.000000 0.500000 10.16667 0.05682 0.05682 = 0.05014 0.00000 0.00000 0.02841 NA1 6 0.000000 1.000000 0.750000 10.16667 0.05153 0.05153 = 0.05985 0.00000 0.00000 0.02577 N1 5 0.299833 0.511202 0.953212 11.00000 0.02872 0.02472 = 0.02074 0.00107 -0.00147 0.01407 N2 5 0.185932 0.533799 0.809581 11.00000 0.02780 0.02958 = 0.02217 -0.00260 -0.00530 0.01257 O1 7 0.088488 0.889173 0.656191 11.00000 0.06361 0.04853 = 0.06743 -0.00759 -0.01366 0.02949 AFIX 7 H1E 2 0.075818 0.900123 0.601501 11.00000 -1.50000 AFIX 0 C1 1 0.172175 0.390769 0.925772 11.00000 0.03176 0.02252 = 0.02991 0.00172 0.00245 0.00876 C2 1 0.164214 0.397458 0.829710 11.00000 0.03399 0.02459 = 0.02891 -0.00669 -0.00449 0.00923 H2C 2 0.235355 0.385965 0.801436 11.00000 0.03636 H1A 2 0.363134 0.494495 0.945927 11.00000 0.03617 H1C 2 0.170617 0.310449 0.947541 11.00000 0.04233 H1D 2 0.102732 0.395540 0.951350 11.00000 0.03297 H2D 2 0.080799 0.332249 0.811111 11.00000 0.04013 H2A 2 0.114203 0.533201 0.821545 11.00000 0.03804 H1B 2 0.291104 0.519009 1.004408 11.00000 0.03817 H2B 2 0.197607 0.546163 0.757793 11.00000 0.04240 H1F 2 0.104539 0.823696 0.639436 11.00000 0.09626 HKLF 4 REM exp_311_a.res in P-3c1 REM R1 = 0.0266 for 1643 Fo > 4sig(Fo) and 0.0311 for all 1860 data REM 99 parameters refined using 0 restraints END WGHT 0.0373 0.9272 REM Highest difference peak 0.473, deepest hole -0.762, 1-sigma level 0.062 Q1 1 0.0915 0.5488 0.6207 11.00000 0.05 0.47 Q2 1 0.0721 0.6129 0.6582 11.00000 0.05 0.36 Q3 1 0.2704 0.6183 0.8937 11.00000 0.05 0.36 Q4 1 0.0830 0.6232 0.5904 11.00000 0.05 0.33 Q5 1 0.1686 0.3962 0.8802 11.00000 0.05 0.32 Q6 1 0.3333 0.6667 0.9232 10.33333 0.05 0.30 Q7 1 0.3086 0.5709 0.9283 11.00000 0.05 0.29 Q8 1 0.1578 0.6502 0.6321 11.00000 0.05 0.28 Q9 1 0.2401 0.5838 0.8310 11.00000 0.05 0.28 Q10 1 0.1552 0.8908 0.6200 11.00000 0.05 0.27 Q11 1 0.3966 0.7219 0.8641 11.00000 0.05 0.25 Q12 1 -0.0924 1.0000 0.7500 10.50000 0.05 0.25 Q13 1 0.3333 0.6667 0.8375 10.33333 0.05 0.23 Q14 1 0.0000 1.0000 0.4396 10.33333 0.05 0.22 Q15 1 0.2406 0.4444 0.9383 11.00000 0.05 0.22 Q16 1 0.0966 1.0452 0.4839 11.00000 0.05 0.22 Q17 1 0.0898 1.0000 0.7500 10.50000 0.05 0.19 Q18 1 0.1644 0.4551 0.8136 11.00000 0.05 0.19 Q19 1 0.0000 0.8505 0.7500 10.50000 0.05 0.15 Q20 1 0.0050 0.5397 0.6365 11.00000 0.05 0.14 REM The information below was added by Olex2. REM REM R1 = 0.0266 for 1643 Fo > 4sig(Fo) and 0.0311 for all 71335 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.47, deepest hole -0.76 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0311 REM R1_gt = 0.0266 REM wR_ref = 0.0724 REM GOOF = 1.060 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 71335 REM Reflections_gt = 1643 REM Parameters = n/a REM Hole = -0.76 REM Peak = 0.47 REM Flack = n/a ; _cod_data_source_file hb7980sup1.cif _cod_data_source_block I _cod_original_cell_volume 1762.61(7) _cod_original_formula_sum 'C6 H30 Cl3.50 Co N6 Na0.50 O3' _cod_database_code 2243918 _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, -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' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co Co1 0.3333 0.6667 0.88151(2) 0.01756(9) Uani d 1 . . Cl Cl1 0.10242(4) 0.61265(4) 0.62517(2) 0.03423(11) Uani d 1 . . Cl Cl2 0.0000 1.0000 0.5000 0.0546(3) Uani d 1 . . Na Na1 0.0000 1.0000 0.7500 0.0543(5) Uani d 1 . . N N1 0.29983(13) 0.51120(12) 0.95321(8) 0.0244(2) Uani d 1 . . N N2 0.18593(13) 0.53380(13) 0.80958(8) 0.0273(2) Uani d 1 . . O O1 0.08849(18) 0.88917(17) 0.65619(12) 0.0592(4) Uani d 1 . . H H1E 0.0758 0.9001 0.6015 0.089 Uiso d 1 . . C C1 0.17218(16) 0.39077(15) 0.92577(10) 0.0302(3) Uani d 1 . . C C2 0.16421(17) 0.39746(16) 0.82971(10) 0.0316(3) Uani d 1 . . H H2C 0.235(2) 0.386(2) 0.8014(13) 0.036(5) Uiso d 1 . . H H1A 0.363(2) 0.494(2) 0.9459(13) 0.036(5) Uiso d 1 . . H H1C 0.171(2) 0.310(2) 0.9475(15) 0.042(6) Uiso d 1 . . H H1D 0.103(2) 0.396(2) 0.9513(13) 0.033(5) Uiso d 1 . . H H2D 0.081(2) 0.332(2) 0.8111(13) 0.040(6) Uiso d 1 . . H H2A 0.114(2) 0.533(2) 0.8215(14) 0.038(5) Uiso d 1 . . H H1B 0.291(2) 0.519(2) 1.0044(14) 0.038(5) Uiso d 1 . . H H2B 0.198(2) 0.546(2) 0.7578(14) 0.042(6) Uiso d 1 . . H H1F 0.105(4) 0.824(4) 0.639(2) 0.096(11) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co1 0.01928(11) 0.01928(11) 0.01412(13) 0.00964(5) 0.000 0.000 Cl1 0.03216(19) 0.0423(2) 0.02759(18) 0.01808(16) 0.00203(13) 0.00448(14) Cl2 0.0568(5) 0.0568(5) 0.0501(7) 0.0284(2) 0.000 0.000 Na1 0.0515(7) 0.0515(7) 0.0598(13) 0.0258(4) 0.000 0.000 N1 0.0287(6) 0.0247(5) 0.0207(5) 0.0141(5) -0.0015(4) 0.0011(4) N2 0.0278(6) 0.0296(6) 0.0222(5) 0.0126(5) -0.0053(4) -0.0026(4) O1 0.0636(10) 0.0485(9) 0.0674(10) 0.0295(8) -0.0137(8) -0.0076(8) C1 0.0318(7) 0.0225(6) 0.0299(7) 0.0088(5) 0.0024(5) 0.0017(5) C2 0.0340(7) 0.0246(6) 0.0289(7) 0.0092(6) -0.0045(6) -0.0067(5) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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' Na Na 0.0362 0.0249 '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' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -3 -1 5 0.0831 -2 0 -5 0.1171 4 1 5 0.0771 -1 1 -1 0.1528 -5 5 -3 0.1820 3 -5 -5 0.1159 0 0 1 0.1083 0 0 -1 0.1083 5 0 3 0.0883 -5 0 -3 0.1574 2 -5 0 0.1260 -2 5 0 0.2152 0 1 -1 0.1341 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Co1 N1 3_565 2_665 90.94(5) ? N1 Co1 N1 3_565 . 90.94(5) ? N1 Co1 N1 2_665 . 90.94(5) ? N2 Co1 N1 3_565 3_565 85.48(5) ? N2 Co1 N1 . 2_665 174.50(5) ? N2 Co1 N1 . . 85.48(5) ? N2 Co1 N1 . 3_565 93.29(6) ? N2 Co1 N1 3_565 . 174.50(5) ? N2 Co1 N1 2_665 3_565 174.50(6) ? N2 Co1 N1 2_665 . 93.29(6) ? N2 Co1 N1 3_565 2_665 93.29(6) ? N2 Co1 N1 2_665 2_665 85.48(5) ? N2 Co1 N2 3_565 2_665 90.55(6) ? N2 Co1 N2 3_565 . 90.55(6) ? N2 Co1 N2 . 2_665 90.55(6) ? O1 Na1 O1 5_676 4_466 88.27(6) ? O1 Na1 O1 5_676 . 96.03(8) ? O1 Na1 O1 . 4_466 174.05(8) ? O1 Na1 O1 3_465 5_676 174.05(8) ? O1 Na1 O1 3_465 4_466 87.75(8) ? O1 Na1 O1 6_556 5_676 88.27(6) ? O1 Na1 O1 6_556 . 87.75(8) ? O1 Na1 O1 3_465 2_675 88.27(6) ? O1 Na1 O1 2_675 . 88.27(6) ? O1 Na1 O1 6_556 2_675 174.05(8) ? O1 Na1 O1 6_556 4_466 88.27(6) ? O1 Na1 O1 5_676 2_675 87.75(9) ? O1 Na1 O1 3_465 . 88.27(6) ? O1 Na1 O1 3_465 6_556 96.03(8) ? O1 Na1 O1 2_675 4_466 96.03(8) ? Co1 N1 H1A . . 109.1(14) ? Co1 N1 H1B . . 115.9(15) ? C1 N1 Co1 . . 109.36(9) ? C1 N1 H1A . . 108.0(14) ? C1 N1 H1B . . 105.5(16) ? H1A N1 H1B . . 109(2) ? Co1 N2 H2A . . 109.7(15) ? Co1 N2 H2B . . 115.3(15) ? C2 N2 Co1 . . 108.69(9) ? C2 N2 H2A . . 107.2(16) ? C2 N2 H2B . . 108.5(15) ? H2A N2 H2B . . 107(2) ? Na1 O1 H1E . . 111.2 ? Na1 O1 H1F . . 156(2) ? H1E O1 H1F . . 87.3 ? N1 C1 C2 . . 107.24(12) ? N1 C1 H1C . . 108.8(14) ? N1 C1 H1D . . 107.4(13) ? C2 C1 H1C . . 115.0(13) ? C2 C1 H1D . . 110.8(13) ? H1C C1 H1D . . 107.4(18) ? N2 C2 C1 . . 106.33(12) ? N2 C2 H2C . . 109.2(13) ? N2 C2 H2D . . 110.3(13) ? C1 C2 H2C . . 111.2(12) ? C1 C2 H2D . . 109.8(13) ? H2C C2 H2D . . 110.0(18) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 N1 3_565 1.9676(12) ? Co1 N1 2_665 1.9676(12) ? Co1 N1 . 1.9677(12) ? Co1 N2 3_565 1.9601(12) ? Co1 N2 2_665 1.9601(12) ? Co1 N2 . 1.9600(12) ? Na1 O1 2_675 2.4586(19) ? Na1 O1 5_676 2.4586(19) ? Na1 O1 4_466 2.4587(19) ? Na1 O1 . 2.4586(19) ? Na1 O1 3_465 2.4586(19) ? Na1 O1 6_556 2.4586(19) ? N1 C1 . 1.4825(19) ? N1 H1A . 0.84(2) ? N1 H1B . 0.81(2) ? N2 C2 . 1.484(2) ? N2 H2A . 0.84(2) ? N2 H2B . 0.82(2) ? O1 H1E . 0.8837 ? O1 H1F . 0.89(4) ? C1 C2 . 1.504(2) ? C1 H1C . 0.97(2) ? C1 H1D . 0.91(2) ? C2 H2C . 0.99(2) ? C2 H2D . 0.92(2) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A Cl1 5_666 0.84(2) 2.57(2) 3.3586(13) 156.7(18) N1 H1B Cl1 12_566 0.81(2) 2.75(2) 3.4317(13) 142.0(19) N2 H2A Cl1 6_556 0.84(2) 2.50(2) 3.3286(14) 172(2) N2 H2B Cl1 . 0.82(2) 2.62(2) 3.2925(13) 140.6(19) O1 H1E Cl2 . 0.88 2.35 3.1354(18) 147 O1 H1F Cl1 . 0.89(4) 2.41(4) 3.2787(18) 164(3) C2 H2D O1 4_456 0.92(2) 2.59(2) 3.361(2) 142.1(17) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -2 0.48525 0.96518 0 0 2 1.67962 0.6806 0 0 2 2.63977 0.52248 0 0 -2 2.19633 0.55552 0 0 -2 2.35258 0.64469 0 0 2 1.66664 0.67884 0 0 -2 3.02892 0.88197 0 0 2 1.88851 0.88023 0 0 -2 1.87324 0.8955 0 0 2 4.36892 0.705 0 0 -2 2.23407 0.62266 0 0 -2 1.18191 0.53643 0 0 2 3.32365 0.71432 0 0 2 0.04309 0.50261 0 0 -2 1.7695 0.69531 0 0 2 2.60609 0.63935 0 0 -2 3.04747 0.65435 0 0 -2 0.48165 0.45422 0 0 2 1.85769 0.61805 0 0 3 -0.05865 0.74439 0 0 3 -0.56428 0.87775 0 0 -3 -0.0591 0.91312 0 0 -3 0.16969 0.75011 0 0 -3 -0.09196 1.32604 0 0 3 4.69597 1.28335 0 0 3 0.69661 1.22615 0 0 3 0.46176 0.58908 0 0 -3 0.66994 1.2835 0 0 -3 -0.16245 0.56067 0 0 -3 1.16702 1.34892 0 0 3 -0.13777 0.94144 0 0 -3 -0.38972 0.84067 0 0 -3 0.33668 0.78509 0 0 3 -0.29633 0.89224 0 0 -3 -0.27563 0.93684 0 0 3 0.06864 0.9169 0 0 -3 1.15969 0.84023 0 0 3 -0.47807 0.72469 0 0 3 -0.93995 0.55446 0 0 -3 0.10251 0.75938 0 0 -3 -0.24601 0.50005 0 0 4 12749.8 233.814 0 0 -4 12773.8 234.726 0 0 -4 12399.3 233.771 0 0 -4 12780.9 233.892 0 0 4 12492.5 233.882 0 0 4 12755.7 234.326 0 0 4 12241 233.21 0 0 -4 12772 234.503 0 0 -4 12413.4 234.471 0 0 -4 12433.8 233.205 0 0 4 12823.4 234.315 0 0 4 12536.3 234.238 0 0 -4 12918.7 233.807 0 0 -4 12701 234.142 0 0 4 12492.6 234.108 0 0 -4 12538.2 233.994 0 0 4 12029.5 234.027 0 0 4 12499.9 233.728 0 0 -4 12588 233.186 0 0 -4 12077.3 233.939 0 0 4 12498.4 233.169 0 0 -4 12322.2 233.645 0 0 -5 0.39651 1.25567 0 0 5 -0.91588 1.18314 0 0 -5 -0.62443 1.87179 0 0 -5 -1.39051 1.03442 0 0 5 0.49313 1.00257 0 0 -5 0.56407 1.76834 0 0 -5 0.71541 1.62919 0 0 5 2.11691 1.46619 0 0 5 0.43281 0.72914 0 0 5 -0.12546 1.53089 0 0 -5 1.37495 0.74233 0 0 -5 0.35291 1.35266 0 0 -5 0.31781 1.23281 0 0 5 0.37659 1.21515 0 0 5 0.70062 1.24107 0 0 -5 -0.18272 0.9373 0 0 -5 -0.2534 0.7398 0 0 5 0.71436 1.05383 0 0 -5 0.315 1.20736 0 0 -5 -0.08401 0.98684 0 0 5 0.23229 1.16216 0 0 5 0.49678 0.73602 0 0 -6 761.917 15.9628 0 0 -6 758.887 17.2289 0 0 6 745.06 15.8898 0 0 6 759.823 16.0971 0 0 -6 758.938 16.1158 0 0 6 751.374 16.5405 0 0 6 744.839 15.1575 0 0 -6 747.626 16.8914 0 0 -6 753.65 15.1424 0 0 6 753.135 16.5723 0 0 -6 766.136 16.9564 0 0 -6 739.3 15.9114 0 0 -6 741.068 16.4352 0 0 6 769.625 16.4625 0 0 6 762.241 16.6358 0 0 -6 760.397 16.2152 0 0 -6 765.237 15.8132 0 0 6 757.259 15.9147 0 0 6 790.772 16.5102 0 0 6 764.089 15.0934 0 0 -6 740.029 16.1353 0 0 -6 756.44 15.1052 0 0 7 -0.13926 1.24235 0 0 -7 -0.2225 2.15384 0 0 -7 1.66011 1.10662 0 0 7 0.12499 1.30941 0 0 -7 0.27903 1.35053 0 0 7 0.16909 1.58558 0 0 7 -0.06682 0.73397 0 0 7 0.0734 0.83577 0 0 -7 0.71209 0.87641 0 0 7 0.68273 1.86489 0 0 -7 0.20521 1.77832 0 0 -7 1.80482 1.72286 0 0 -7 0.37595 1.1491 0 0 -7 0.28987 1.2067 0 0 -7 0.84213 1.53256 0 0 7 1.16331 1.27703 0 0 7 0.35697 1.41555 0 0 -7 -0.34704 0.81536 0 0 7 0.06732 0.75314 0 0 7 2.80009 1.35859 0 0 -7 -0.57484 1.31271 0 0 7 0.25181 1.23539 0 0 -7 0.57685 1.16915 0 0 -8 1084.4 22.14 0 0 8 1065.85 22.0964 0 0 8 1083.77 22.4187 0 0 -8 1046.39 22.3454 0 0 -8 1053.18 23.9186 0 0 8 1015.22 22.8259 0 0 8 1052.15 21.0642 0 0 8 1046.39 20.9066 0 0 8 1051 22.8822 0 0 -8 1082.39 23.6501 0 0 -8 1063.28 23.4911 0 0 -8 1051.99 22.4121 0 0 8 1062.43 23.117 0 0 -8 1059.37 22.0731 0 0 8 1043.81 22.8571 0 0 -8 1051.98 22.9286 0 0 8 1034.19 22.0876 0 0 -8 1054.86 22.3905 0 0 8 1049.69 20.934 0 0 -8 1069.32 21.9154 0 0 8 1089.4 22.9083 0 0 -8 1062.22 21.0047 0 0 9 0.6238 1.41904 0 0 -9 -2.33776 2.55383 0 0 9 1.98377 1.43028 0 0 -9 0.16029 1.21145 0 0 -9 -1.07715 1.68343 0 0 -9 0.5252 2.18632 0 0 9 0.80813 0.88691 0 0 -9 1.61945 2.38838 0 0 -9 0.15717 1.28411 0 0 9 -0.86834 1.58445 0 0 -9 -0.22098 1.72551 0 0 9 -1.40337 1.6655 0 0 9 0.81409 1.2847 0 0 -9 0.57844 1.43304 0 0 9 1.71029 1.44318 0 0 10 25.1695 2.34325 0 0 -10 22.5675 3.77584 0 0 -10 19.1322 2.42744 0 0 -10 18.7983 3.1679 0 0 -10 27.3089 3.34595 0 0 10 23.1267 2.57845 0 0 -10 23.5568 2.72106 0 0 10 23.7843 2.6499 0 0 10 24.1545 2.50518 0 0 10 22.6105 2.15273 0 0 -11 -1.31151 2.0043 0 0 -11 -2.54491 3.15047 0 0 11 -0.88705 1.69479 0 0 -11 1.68058 2.78541 0 0 -11 -2.28099 2.73798 0 0 -11 1.37449 2.34109 0 0 11 0.8701 1.91605 0 0 11 -0.26923 1.77866 0 0 11 2.39145 1.636 0 0 11 1.05402 1.80368 0 0 12 1412.47 30.2573 0 0 -12 1359.01 32.5731 0 0 -12 1427.36 32.2151 0 0 -12 1422.95 32.4195 0 0 12 1411.81 31.1072 0 0 12 1388.49 31.3929 0 0 -12 1380.31 31.0914 0 0 12 1431.56 31.0252 0 0 12 1424.28 29.9104 0 0 13 0.5255 1.986 0 0 -13 3.49314 3.78386 0 0 -13 -1.6161 3.41027 0 0 -13 5.07139 3.38061 0 0 13 4.52768 2.36057 0 0 13 -1.38899 2.17289 0 0 -13 3.28737 2.7116 0 0 13 0.31445 2.12286 0 0 -14 187.337 9.52684 0 0 -14 212.1 9.24391 0 0 -14 199.218 9.1174 0 0 -14 189.745 8.13721 0 0 14 203.776 8.10284 0 0 14 197.7 8.23542 0 0 14 202.882 7.94077 0 0 -15 1.53222 4.23258 0 0 -15 0.47057 4.215 0 0 -15 0.45377 3.79549 0 0 15 1.88367 2.74977 0 0 15 1.21267 2.91463 0 0 15 1.45236 2.38111 0 0 -16 1639.19 39.4592 0 0 -16 1606.29 38.7933 0 0 -16 1712.73 38.9902 0 0 16 1658.85 37.2892 0 0 16 1598.12 37.6658 0 0 16 1664 37.1495 0 0 -17 1.75616 4.7829 0 0 -17 0.51571 3.80944 0 0 -17 7.48615 4.73197 0 0 17 3.68187 2.99585 0 0 17 3.85783 2.87359 0 0 17 0.81977 2.78681 0 0 -18 103.557 8.26144 0 0 -18 120.566 7.9441 0 0 -18 110.034 8.02314 0 0 18 112.219 6.76869 0 0 18 104.93 6.83635 0 0 18 103.899 6.46369 0 0 -19 10.4779 5.72369 0 0 19 4.29295 2.98568 0 0 19 2.0592 3.27451 0 0 -19 3.55959 4.58421 0 0 -19 5.72543 4.56457 0 0 -20 307.096 14.3737 0 0 20 316.54 12.6471 0 0 20 321.217 12.5974 0 0 -21 0.7153 5.7018 0 0 21 1.12327 2.84573 0 0 21 -1.55517 3.13547 0 0 -22 19.2108 6.04241 0 0 22 12.1976 3.81803 0 -1 -22 8.13257 5.58792 0 1 22 0.58139 3.22728 -1 0 22 3.83642 3.286 -1 0 22 0.57927 3.34679 1 0 -21 0.71815 5.01573 -1 1 -21 -0.71491 5.61178 0 -1 -21 3.5667 5.26888 1 0 -21 -1.34204 5.12823 -1 0 21 -5.04204 3.29822 1 -1 21 1.12657 3.02731 0 1 21 -2.81151 3.34094 0 1 21 1.58423 3.02137 -1 0 21 -2.12234 3.34711 0 -1 -20 12.3007 5.56616 -1 1 -20 30.2562 6.21714 1 0 -20 17.1948 5.78864 0 -1 -20 16.6617 5.07677 1 0 -20 9.69423 5.44047 -1 1 -20 21.9429 5.38171 0 1 20 17.7804 4.15358 -1 0 20 13.9778 4.03099 -1 0 20 19.4404 4.13234 1 -1 20 19.9931 3.88617 0 1 20 14.7536 4.02786 1 -1 20 22.2791 4.0391 -1 1 -19 0.65617 4.84654 1 0 -19 5.89602 5.14233 0 -1 -19 1.95773 5.09568 -1 1 -19 -2.37667 4.66394 -1 1 -19 0.58562 4.19633 0 -1 -19 0.5909 4.18089 1 0 -19 9.2691 5.09691 -1 0 19 1.46673 2.90483 1 -1 19 -2.06837 2.92929 0 1 19 1.54556 3.11609 -1 0 19 -2.56247 3.23291 0 1 19 -0.48636 2.75518 1 -1 19 -4.27213 2.8711 -1 1 -18 14.3488 5.20486 1 0 -18 16.797 5.06926 0 -1 -18 8.6552 4.88949 -1 1 -18 20.0808 4.72001 -1 1 -18 26.6836 5.13666 0 -1 -18 28.7228 5.19464 1 0 -18 21.8226 5.35633 0 1 18 18.989 3.65087 1 -1 18 14.2224 3.2572 -1 0 18 20.4828 3.80278 1 -1 18 19.5142 3.49023 0 1 18 15.1398 3.62277 -1 0 18 12.552 3.34799 1 -1 18 22.2849 3.54838 1 0 -17 -3.51392 4.69192 -1 1 -17 0.58832 4.31979 0 -1 -17 5.8198 4.70888 0 -1 -17 3.05578 4.31807 1 0 -17 3.34347 4.63946 -1 1 -17 -2.11689 4.21857 0 -1 -17 -1.59881 3.84262 -1 1 -17 -5.37699 4.19867 0 1 17 0.43758 2.78251 1 -1 17 0.81777 2.49476 0 1 17 -3.23519 2.7209 1 -1 17 -1.38787 3.1449 -1 0 17 -1.32203 3.15774 -1 0 17 -0.46032 2.78424 1 -1 17 -0.86264 2.58587 -1 0 17 -1.21322 2.44609 -1 1 -16 4.9661 4.35428 0 -1 -16 2.73225 4.40015 1 0 -16 -1.64562 4.79436 -1 1 -16 -1.52301 4.20761 -1 1 -16 3.48967 3.66104 0 -1 -16 3.82187 4.05098 1 0 -16 6.38238 3.77851 0 -1 -16 -1.00285 3.85363 1 0 -16 1.05055 4.16641 1 -1 16 6.53391 2.78908 1 -1 16 3.48695 2.81605 0 1 16 4.95029 2.8819 0 1 16 7.8074 2.96969 -1 0 16 3.89205 2.66198 -1 0 16 2.48567 2.59303 1 -1 16 7.75639 2.7951 0 1 16 1.48762 2.23062 -1 0 16 3.04888 2.2653 -1 1 -15 2.58627 4.10229 0 -1 -15 -1.01822 3.89083 1 0 -15 -0.51206 4.22356 -1 1 -15 -2.38469 3.58437 0 -1 -15 6.23692 4.03791 -1 1 -15 -2.80919 3.37585 0 -1 -15 4.2272 3.42814 1 0 -15 -0.85028 3.30222 1 0 -15 -1.47334 4.18245 1 -1 15 1.62732 2.43905 1 0 -15 1.21821 2.98161 -1 0 15 -0.38758 2.36476 -1 0 15 -1.2152 2.47145 1 -1 15 0.35811 2.51755 0 1 15 2.31269 2.39196 0 1 15 -0.81192 2.38996 0 1 15 0.69931 2.241 -1 0 15 1.79191 2.33255 1 -1 15 3.06666 2.53246 1 0 -14 430.431 14.6765 -1 1 -14 428.811 14.6422 1 -1 14 409.387 12.3066 0 -1 -14 422.806 14.4847 0 -1 -14 412.001 13.9908 0 -1 -14 420.369 13.8248 -1 1 -14 405.986 13.894 -1 1 -14 423.261 14.0384 1 0 -14 419.805 13.5062 1 0 -14 427.014 14.3488 -1 1 -14 406.623 13.0985 0 1 14 421.839 13.1886 1 -1 14 426.358 13.2592 0 1 14 405.663 12.9306 -1 0 14 442.515 13.3722 -1 0 14 404.042 12.9208 1 -1 14 413.888 12.6678 1 0 -14 421.107 13.2646 0 1 14 436.083 12.739 -1 0 14 447.242 12.9353 1 -1 14 426.986 13.0065 -1 0 13 -1.61077 1.92373 1 -1 13 2.31517 2.11226 0 -1 -13 -0.43483 3.97196 -1 1 -13 -0.44481 3.75447 1 0 -13 1.74937 3.64118 0 -1 -13 0.40402 3.31671 1 0 -13 0.36298 2.97982 0 -1 -13 -3.81015 3.43996 1 0 -13 1.68919 3.64382 -1 1 -13 -0.40499 3.35615 -1 1 -13 -5.35383 3.62931 0 1 13 -2.09147 2.28587 1 -1 13 0.91831 2.1379 0 1 13 -1.3306 2.30797 -1 0 13 1.00385 2.29046 -1 0 13 -1.7373 2.24427 1 0 -13 -1.41191 2.74171 -1 1 -13 -1.72672 2.7389 1 -1 13 -1.39855 2.27563 0 1 13 1.20729 1.97927 -1 0 13 -0.61806 2.20053 0 1 13 0.50507 1.8653 -1 0 13 -1.03357 1.93087 1 -1 13 -1.66843 2.1553 0 -1 -12 366.048 10.7419 -1 1 -12 355.052 12.4402 0 -1 -12 331.976 12.1336 1 -1 12 358.284 10.6433 1 0 -12 347.845 12.3528 0 -1 -12 376.613 12.2106 0 -1 -12 347.626 11.7127 -1 1 -12 362.619 12.0329 -1 1 -12 346.141 11.9653 1 0 -12 364.662 12.1919 1 0 -12 365.807 11.5911 -1 0 12 362.372 11.2575 1 -1 12 372.199 10.8774 0 1 12 360.592 11.23 -1 1 -12 339.747 11.1138 -1 0 12 375.133 11.2469 1 -1 12 351.28 11.2407 1 0 -12 363.421 11.3715 0 1 12 348.794 11.028 0 -1 -12 372.446 10.7948 -1 0 12 369.824 10.4082 0 1 12 355.331 10.7428 0 1 12 368.027 10.3012 1 -1 12 366.392 11.1499 -1 0 12 363.603 10.9145 -1 0 12 366.296 10.4403 1 -1 11 2.4822 1.67561 -1 1 -11 -0.37332 2.86868 0 -1 -11 0.36067 2.83107 -1 0 11 -0.22695 1.65645 1 0 -11 1.81273 3.20812 0 1 11 0.19569 1.34866 0 -1 -11 1.97442 2.07374 -1 1 -11 2.17001 2.0983 0 -1 -11 2.37162 2.91074 1 0 -11 -1.50193 3.03449 -1 1 -11 0.68859 2.60215 -1 1 -11 0.68319 2.62489 0 -1 -11 -0.31587 2.71375 1 0 -11 -0.35233 2.83672 -1 0 11 2.62125 1.95219 0 1 11 -0.55791 2.0237 -1 1 -11 -0.87212 2.17232 0 -1 -11 -0.96648 2.02094 1 -1 11 1.2691 1.77272 1 -1 11 -0.87749 1.93233 0 1 11 -2.62284 2.12704 1 0 -11 -1.78634 2.55781 -1 0 11 -0.84566 1.95575 -1 0 11 -1.77041 1.56581 -1 0 11 -0.25981 1.69098 1 -1 11 0.2832 1.8571 0 1 11 0.25321 1.76844 0 1 11 -0.21735 1.73252 -1 0 10 8.25203 1.71091 0 -1 -10 11.7799 2.20013 1 0 -10 8.49745 2.80127 -1 1 -10 11.5229 3.17137 1 -1 10 10.474 1.92147 0 1 10 9.49064 1.65165 -1 1 -10 11.5531 2.1507 0 -1 -10 10.0566 3.21966 0 -1 -10 13.8506 2.90549 0 -1 -10 7.34721 2.54319 0 1 10 9.46073 1.54917 1 0 -10 6.99162 2.37644 1 0 -10 10.8461 3.0399 -1 1 -10 10.8808 2.93119 -1 1 -10 9.02895 2.65744 1 0 -10 8.39757 2.31382 1 -1 10 10.9247 2.00532 -1 0 10 7.66468 2.00293 -1 1 -10 7.63829 2.38463 -1 0 10 6.0462 1.99478 0 1 10 11.1051 2.19435 1 -1 10 10.2872 2.01266 0 -1 -10 10.3506 2.10918 0 1 10 11.8244 2.205 -1 0 10 10.7958 1.91649 0 1 10 11.9571 1.98926 -1 0 10 7.31332 1.73919 1 -1 10 10.0873 2.14081 0 1 10 8.92346 1.78612 1 -1 10 9.23284 1.5007 0 -1 -9 -0.14327 1.18174 1 0 -9 -2.90492 2.59151 1 0 -9 1.10885 1.2758 -1 0 9 1.67363 1.34907 -1 1 -9 -0.20281 1.83105 -1 1 -9 -1.51974 2.4472 0 -1 -9 1.44773 2.60382 0 1 9 2.03322 1.29005 0 -1 -9 0.6179 1.58272 1 -1 9 0.20629 1.38271 1 -1 9 1.86439 1.57184 0 1 9 -1.20609 1.61567 -1 0 9 0.64565 0.94833 -1 1 -9 0.83899 2.34986 1 0 -9 0.95137 2.1809 -1 1 -9 0.55616 2.37864 0 -1 -9 -2.19169 2.43417 1 0 -9 -0.28544 2.4946 0 -1 -9 -1.24951 2.24732 0 1 9 1.4038 1.16573 0 -1 -9 0.1376 1.0913 1 0 -9 0.24386 1.69193 0 1 9 1.64706 1.67547 1 -1 9 0.94548 1.65085 0 1 9 -0.22659 1.49697 -1 0 9 1.37643 1.62315 1 -1 9 -0.40477 1.40418 -1 0 9 -0.23491 1.58581 0 -1 -9 0.57052 1.59794 -1 1 -9 1.18367 1.68571 0 1 9 1.08691 1.56308 0 1 9 0.2038 1.38541 0 -1 -9 -1.76446 1.69026 0 -1 -9 0.77596 1.16762 1 0 -9 1.10347 1.5312 -1 0 9 0.20974 1.54918 1 -1 9 0.65628 1.15672 1 -1 9 -0.23283 1.49222 -1 0 9 -0.55308 1.36971 -1 0 8 16.8033 1.65229 0 1 8 14.7131 1.89826 -1 0 8 16.882 1.82702 0 -1 -8 19.6043 3.19298 1 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