# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rjg120009 _audit_creation_date 2013-07-11 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:54:37, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic 2-(3-((6-Ethynyl-7-methyl-7H-purin-2-yl)amino)phenyl)acetamide _chemical_formula_moiety 'C16 H14 N6 O, 0.5(C H4 O)' _chemical_formula_sum 'C16.50 H16 N6 O1.50' _chemical_formula_weight 322.35 _chemical_melting_point ? 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' N N 0.0061 0.0033 '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' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.3730(7) _cell_length_b 14.1912(4) _cell_length_c 16.2612(7) _cell_angle_alpha 90 _cell_angle_beta 117.831(6) _cell_angle_gamma 90 _cell_volume 3137.2(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used 10793 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 28.5804 _cell_measurement_theta_min 2.8649 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.97731 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 1352 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0256 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.865 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 22860 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.865 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.643 _diffrn_reflns_theta_min 2.871 _diffrn_ambient_temperature 150.15 _diffrn_detector_area_resol_mean 10.3968 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.865 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -19.00 8.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - -8.1850 85.0000 19.0000 27 #__ type_ start__ end____ width___ exp.time_ 2 omega -14.00 88.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 9.9038 77.0000 -30.0000 102 #__ type_ start__ end____ width___ exp.time_ 3 omega 7.00 51.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 9.9038 -99.0000 30.0000 44 #__ type_ start__ end____ width___ exp.time_ 4 omega 6.00 33.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 9.9038 -41.0000 -147.0000 27 #__ type_ start__ end____ width___ exp.time_ 5 omega -3.00 22.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 9.9038 -85.0000 160.0000 25 #__ type_ start__ end____ width___ exp.time_ 6 omega 22.00 86.00 1.0000 60.0000 omega____ theta____ kappa____ phi______ frames - 9.9038 77.0000 90.0000 64 ; _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0495166000 _diffrn_orient_matrix_UB_12 0.0081315000 _diffrn_orient_matrix_UB_13 0.0336082000 _diffrn_orient_matrix_UB_21 -0.0164256000 _diffrn_orient_matrix_UB_22 0.0245660000 _diffrn_orient_matrix_UB_23 0.0281588000 _diffrn_orient_matrix_UB_31 -0.0000436000 _diffrn_orient_matrix_UB_32 -0.0427740000 _diffrn_orient_matrix_UB_33 0.0225700000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'Enhance (Mo) X-ray Source' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5641 _reflns_number_total 6971 _reflns_odcompleteness_completeness 99.79 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 24.97 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 0.332 _refine_diff_density_min -0.240 _refine_diff_density_rms 0.044 _refine_ls_extinction_coef 0.0017(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 473 _refine_ls_number_reflns 6971 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0436 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.5879P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1046 _refine_ls_wR_factor_ref 0.1134 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C18(H18A,H18B), C2(H2A,H2B) 2.b Aromatic/amide H refined with riding coordinates: C20(H20), C21(H21), C22(H22), C24(H24), C27(H27), C4(H4), C5(H5), C6(H6), C8(H8A), C11(H11) 2.c Idealised Me refined as rotating group: C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C16(H16A,H16B,H16C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 O2 O 0.36404(7) 0.75524(7) 0.79138(7) 0.0240(2) Uani 1 1 d . . . . . O3 O 0.21384(9) 0.67655(10) 0.48258(8) 0.0363(3) Uani 1 1 d . . . . . N7 N 0.51532(10) 0.74940(10) 0.91309(9) 0.0236(3) Uani 1 1 d . . . . . N8 N 0.22256(9) 1.09808(9) 0.64162(8) 0.0220(3) Uani 1 1 d . . . . . N9 N 0.20820(9) 1.00266(9) 0.51860(8) 0.0212(3) Uani 1 1 d . . . . . N10 N 0.16836(9) 0.91005(9) 0.38103(8) 0.0238(3) Uani 1 1 d . . . . . N11 N 0.01152(9) 0.95793(9) 0.29787(8) 0.0218(3) Uani 1 1 d . . . . . N12 N 0.07633(9) 1.10228(8) 0.50893(8) 0.0202(3) Uani 1 1 d . . . . . C17 C 0.45101(10) 0.78165(10) 0.83036(9) 0.0188(3) Uani 1 1 d . . . . . C18 C 0.48708(11) 0.85635(10) 0.78654(10) 0.0218(3) Uani 1 1 d . . . . . H18A H 0.5597 0.8609 0.8211 0.026 Uiso 1 1 calc R U . . . H18B H 0.4682 0.8391 0.7214 0.026 Uiso 1 1 calc R U . . . C19 C 0.44136(10) 0.95025(10) 0.78938(10) 0.0205(3) Uani 1 1 d . . . . . C20 C 0.47898(11) 1.00168(11) 0.87128(10) 0.0264(3) Uani 1 1 d . . . . . H20 H 0.5366 0.9811 0.9244 0.032 Uiso 1 1 calc R U . . . C21 C 0.43155(12) 1.08365(12) 0.87483(11) 0.0301(4) Uani 1 1 d . . . . . H21 H 0.4572 1.1194 0.9306 0.036 Uiso 1 1 calc R U . . . C22 C 0.34762(12) 1.11362(11) 0.79826(10) 0.0261(3) Uani 1 1 d . . . . . H22 H 0.3150 1.1690 0.8021 0.031 Uiso 1 1 calc R U . . . C23 C 0.31005(10) 1.06326(10) 0.71497(9) 0.0203(3) Uani 1 1 d . . . . . C24 C 0.35816(10) 0.98172(10) 0.71092(10) 0.0204(3) Uani 1 1 d . . . . . H24 H 0.3341 0.9474 0.6544 0.024 Uiso 1 1 calc R U . . . C25 C 0.16837(10) 1.06447(10) 0.55304(9) 0.0193(3) Uani 1 1 d . . . . . C26 C 0.14611(10) 0.97345(10) 0.43260(10) 0.0202(3) Uani 1 1 d . . . . . C27 C 0.08549(11) 0.90366(11) 0.30204(10) 0.0238(3) Uani 1 1 d . . . . . H27 H 0.0787 0.8640 0.2523 0.029 Uiso 1 1 calc R U . . . C28 C 0.04921(10) 1.00463(10) 0.38216(9) 0.0196(3) Uani 1 1 d . . . . . C29 C 0.01611(10) 1.07240(10) 0.42249(9) 0.0189(3) Uani 1 1 d . . . . . C30 C -0.08090(11) 1.11239(10) 0.37578(10) 0.0216(3) Uani 1 1 d . . . . . C31 C -0.16149(12) 1.14286(11) 0.33428(11) 0.0264(3) Uani 1 1 d . . . . . C32 C -0.08664(12) 0.96424(12) 0.21885(10) 0.0292(3) Uani 1 1 d . . . . . H32A H -0.0874 0.9322 0.1651 0.044 Uiso 1 1 calc R U . . . H32B H -0.1043 1.0306 0.2035 0.044 Uiso 1 1 calc R U . . . H32C H -0.1342 0.9341 0.2348 0.044 Uiso 1 1 calc R U . . . C33 C 0.28699(13) 0.73375(13) 0.55222(12) 0.0361(4) Uani 1 1 d . . . . . H33A H 0.3507 0.7215 0.5543 0.054 Uiso 1 1 calc R U . . . H33B H 0.2910 0.7189 0.6128 0.054 Uiso 1 1 calc R U . . . H33C H 0.2697 0.8003 0.5376 0.054 Uiso 1 1 calc R U . . . O1 O 0.51773(9) -0.01798(10) 0.61794(9) 0.0411(3) Uani 1 1 d . . . . . N1 N 0.62722(12) 0.02901(12) 0.57061(11) 0.0372(4) Uani 1 1 d . . . . . N2 N 0.67138(12) 0.37860(10) 0.61917(10) 0.0325(3) Uani 1 1 d . . . . . N3 N 0.59330(10) 0.52332(9) 0.60849(9) 0.0257(3) Uani 1 1 d . . . . . N4 N 0.53600(11) 0.68354(10) 0.59414(10) 0.0346(3) Uani 1 1 d . . . . . N5 N 0.61625(12) 0.74145(10) 0.51948(11) 0.0385(4) Uani 1 1 d . . . . . N6 N 0.70061(10) 0.49463(9) 0.53992(9) 0.0260(3) Uani 1 1 d . . . . . C1 C 0.59630(12) 0.01938(12) 0.63416(12) 0.0305(4) Uani 1 1 d . . . . . C2 C 0.66117(13) 0.06188(12) 0.72804(12) 0.0337(4) Uani 1 1 d . . . . . H2A H 0.7312 0.0556 0.7431 0.040 Uiso 1 1 calc R U . . . H2B H 0.6511 0.0290 0.7766 0.040 Uiso 1 1 calc R U . . . C3 C 0.63415(13) 0.16461(12) 0.72445(11) 0.0321(4) Uani 1 1 d . . . . . C4 C 0.56902(18) 0.19483(14) 0.75598(15) 0.0497(5) Uani 1 1 d . . . . . H4 H 0.5460 0.1520 0.7863 0.060 Uiso 1 1 calc R U . . . C5 C 0.5379(2) 0.28759(14) 0.74293(18) 0.0620(7) Uani 1 1 d . . . . . H5 H 0.4937 0.3077 0.7651 0.074 Uiso 1 1 calc R U . . . C6 C 0.56955(18) 0.35215(13) 0.69838(16) 0.0503(6) Uani 1 1 d . . . . . H6 H 0.5469 0.4155 0.6895 0.060 Uiso 1 1 calc R U . . . C7 C 0.63501(13) 0.32214(12) 0.66697(11) 0.0311(4) Uani 1 1 d . . . . . C8 C 0.66696(13) 0.22929(12) 0.68104(11) 0.0305(4) Uani 1 1 d . . . . . H8A H 0.7125 0.2094 0.6604 0.037 Uiso 1 1 calc R U . . . C9 C 0.65170(11) 0.46956(11) 0.58819(10) 0.0252(3) Uani 1 1 d . . . . . C10 C 0.58790(11) 0.61254(11) 0.57963(10) 0.0262(3) Uani 1 1 d . . . . . C11 C 0.55585(15) 0.75809(13) 0.55736(14) 0.0417(4) Uani 1 1 d . . . . . H11 H 0.5298 0.8188 0.5574 0.050 Uiso 1 1 calc R U . . . C12 C 0.63831(12) 0.64690(11) 0.53318(11) 0.0279(3) Uani 1 1 d . . . . . C13 C 0.69498(11) 0.58454(11) 0.51274(10) 0.0260(3) Uani 1 1 d . . . . . C14 C 0.74871(12) 0.60995(12) 0.46374(11) 0.0312(4) Uani 1 1 d . . . . . C15 C 0.79185(15) 0.63116(16) 0.42281(14) 0.0442(5) Uani 1 1 d . . . . . C16 C 0.6539(2) 0.81088(15) 0.4776(2) 0.0633(7) Uani 1 1 d . . . . . H16A H 0.6168 0.8697 0.4669 0.095 Uiso 1 1 calc R U . . . H16B H 0.6464 0.7867 0.4182 0.095 Uiso 1 1 calc R U . . . H16C H 0.7236 0.8228 0.5196 0.095 Uiso 1 1 calc R U . . . H8 H 0.1964(13) 1.1418(13) 0.6561(12) 0.025(4) Uiso 1 1 d . . . . . H7A H 0.4952(13) 0.7063(13) 0.9394(12) 0.029(5) Uiso 1 1 d . . . . . H7B H 0.5733(14) 0.7686(13) 0.9356(12) 0.027(5) Uiso 1 1 d . . . . . H1A H 0.5782(18) 0.0205(17) 0.5040(18) 0.064(7) Uiso 1 1 d . . . . . H2 H 0.7127(16) 0.3481(16) 0.6029(15) 0.049(6) Uiso 1 1 d . . . . . H1B H 0.6899(17) 0.0585(16) 0.5864(15) 0.056(6) Uiso 1 1 d . . . . . H3 H 0.235(2) 0.613(2) 0.492(2) 0.086(9) Uiso 1 1 d . . . . . H31 H -0.2242(15) 1.1663(14) 0.3020(14) 0.041(5) Uiso 1 1 d . . . . . H15 H 0.8257(17) 0.6477(18) 0.3907(17) 0.065(7) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O2 0.0172(5) 0.0277(6) 0.0236(5) 0.0010(4) 0.0067(4) -0.0004(4) O3 0.0273(6) 0.0376(7) 0.0374(6) -0.0044(5) 0.0096(5) 0.0070(5) N7 0.0176(7) 0.0268(7) 0.0232(6) 0.0037(5) 0.0069(5) -0.0021(5) N8 0.0209(6) 0.0214(6) 0.0206(6) -0.0015(5) 0.0071(5) 0.0045(5) N9 0.0206(6) 0.0236(6) 0.0198(6) 0.0018(5) 0.0099(5) 0.0028(5) N10 0.0267(7) 0.0247(7) 0.0229(6) -0.0002(5) 0.0141(5) 0.0018(5) N11 0.0240(6) 0.0219(6) 0.0191(6) 0.0001(5) 0.0098(5) -0.0014(5) N12 0.0198(6) 0.0195(6) 0.0211(6) 0.0023(5) 0.0096(5) 0.0011(5) C17 0.0192(7) 0.0182(7) 0.0196(6) -0.0022(5) 0.0096(6) 0.0033(6) C18 0.0187(7) 0.0257(8) 0.0218(7) 0.0039(6) 0.0101(6) 0.0030(6) C19 0.0192(7) 0.0220(7) 0.0216(7) 0.0034(6) 0.0106(6) -0.0016(6) C20 0.0236(8) 0.0283(8) 0.0193(7) 0.0033(6) 0.0033(6) 0.0002(6) C21 0.0348(9) 0.0277(8) 0.0207(7) -0.0044(6) 0.0070(7) -0.0022(7) C22 0.0294(8) 0.0215(8) 0.0252(7) -0.0015(6) 0.0108(6) 0.0026(6) C23 0.0196(7) 0.0210(7) 0.0196(7) 0.0023(5) 0.0087(6) -0.0016(6) C24 0.0202(7) 0.0216(7) 0.0187(6) -0.0003(6) 0.0086(6) -0.0012(6) C25 0.0197(7) 0.0184(7) 0.0198(7) 0.0032(5) 0.0091(6) 0.0000(6) C26 0.0221(7) 0.0197(7) 0.0207(7) 0.0032(6) 0.0117(6) 0.0009(6) C27 0.0294(8) 0.0230(8) 0.0216(7) 0.0006(6) 0.0143(6) -0.0004(6) C28 0.0213(7) 0.0195(7) 0.0179(6) 0.0022(5) 0.0091(6) -0.0016(6) C29 0.0188(7) 0.0186(7) 0.0197(6) 0.0042(5) 0.0093(6) -0.0002(6) C30 0.0235(8) 0.0207(7) 0.0217(7) -0.0003(6) 0.0115(6) -0.0017(6) C31 0.0221(8) 0.0240(8) 0.0307(8) 0.0012(6) 0.0103(7) 0.0013(7) C32 0.0265(8) 0.0329(9) 0.0216(7) -0.0020(6) 0.0057(6) -0.0022(7) C33 0.0345(9) 0.0388(10) 0.0292(8) -0.0023(7) 0.0102(7) 0.0067(8) O1 0.0376(7) 0.0469(8) 0.0419(7) -0.0045(6) 0.0211(6) -0.0092(6) N1 0.0320(8) 0.0425(9) 0.0415(9) -0.0083(7) 0.0209(7) -0.0045(7) N2 0.0482(9) 0.0239(7) 0.0393(8) 0.0002(6) 0.0322(7) 0.0011(6) N3 0.0287(7) 0.0262(7) 0.0242(6) -0.0015(5) 0.0139(6) -0.0020(6) N4 0.0390(8) 0.0309(8) 0.0408(8) 0.0066(6) 0.0245(7) 0.0079(6) N5 0.0501(9) 0.0279(8) 0.0497(9) 0.0077(7) 0.0336(8) 0.0047(7) N6 0.0308(7) 0.0261(7) 0.0245(6) -0.0020(5) 0.0159(6) -0.0027(6) C1 0.0300(9) 0.0237(8) 0.0382(9) 0.0018(7) 0.0164(7) 0.0026(7) C2 0.0337(9) 0.0320(9) 0.0320(8) 0.0075(7) 0.0124(7) 0.0007(7) C3 0.0422(10) 0.0288(9) 0.0261(8) -0.0006(7) 0.0167(7) -0.0048(7) C4 0.0860(16) 0.0314(10) 0.0600(12) -0.0035(9) 0.0577(13) -0.0097(10) C5 0.108(2) 0.0327(10) 0.0955(18) -0.0081(11) 0.0900(17) -0.0055(12) C6 0.0876(16) 0.0241(9) 0.0726(14) -0.0054(9) 0.0655(13) -0.0022(10) C7 0.0451(10) 0.0256(8) 0.0316(8) -0.0034(7) 0.0254(8) -0.0054(7) C8 0.0367(9) 0.0298(9) 0.0288(8) -0.0004(7) 0.0185(7) -0.0012(7) C9 0.0296(8) 0.0248(8) 0.0222(7) -0.0044(6) 0.0130(6) -0.0058(6) C10 0.0259(8) 0.0288(8) 0.0237(7) 0.0003(6) 0.0115(6) -0.0001(6) C11 0.0507(11) 0.0327(10) 0.0529(11) 0.0087(8) 0.0336(10) 0.0113(8) C12 0.0314(8) 0.0254(8) 0.0288(8) 0.0016(6) 0.0156(7) -0.0009(7) C13 0.0265(8) 0.0288(8) 0.0226(7) -0.0017(6) 0.0113(6) -0.0042(7) C14 0.0334(9) 0.0319(9) 0.0295(8) 0.0010(7) 0.0157(7) -0.0019(7) C15 0.0428(11) 0.0574(13) 0.0424(10) 0.0069(9) 0.0283(9) -0.0040(9) C16 0.0969(19) 0.0305(11) 0.1005(19) 0.0185(11) 0.0779(17) 0.0084(11) _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 O2 C17 1.2404(17) . ? O3 C33 1.420(2) . ? O3 H3 0.94(3) . ? N7 C17 1.3247(19) . ? N7 H7A 0.880(19) . ? N7 H7B 0.835(19) . ? N8 C23 1.4064(18) . ? N8 C25 1.3697(18) . ? N8 H8 0.831(18) . ? N9 C25 1.3335(18) . ? N9 C26 1.3388(18) . ? N10 C26 1.3776(18) . ? N10 C27 1.324(2) . ? N11 C27 1.3486(19) . ? N11 C28 1.3828(18) . ? N11 C32 1.4580(19) . ? N12 C25 1.3626(18) . ? N12 C29 1.3408(18) . ? C17 C18 1.519(2) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C18 C19 1.517(2) . ? C19 C20 1.386(2) . ? C19 C24 1.393(2) . ? C20 H20 0.9500 . ? C20 C21 1.388(2) . ? C21 H21 0.9500 . ? C21 C22 1.377(2) . ? C22 H22 0.9500 . ? C22 C23 1.396(2) . ? C23 C24 1.391(2) . ? C24 H24 0.9500 . ? C26 C28 1.395(2) . ? C27 H27 0.9500 . ? C28 C29 1.388(2) . ? C29 C30 1.437(2) . ? C30 C31 1.182(2) . ? C31 H31 0.92(2) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? O1 C1 1.230(2) . ? N1 C1 1.331(2) . ? N1 H1A 1.00(3) . ? N1 H1B 0.97(2) . ? N2 C7 1.402(2) . ? N2 C9 1.367(2) . ? N2 H2 0.90(2) . ? N3 C9 1.332(2) . ? N3 C10 1.339(2) . ? N4 C10 1.372(2) . ? N4 C11 1.319(2) . ? N5 C11 1.353(2) . ? N5 C12 1.376(2) . ? N5 C16 1.462(2) . ? N6 C9 1.3637(19) . ? N6 C13 1.340(2) . ? C1 C2 1.506(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.509(2) . ? C3 C4 1.389(3) . ? C3 C8 1.388(2) . ? C4 H4 0.9500 . ? C4 C5 1.383(3) . ? C5 H5 0.9500 . ? C5 C6 1.389(3) . ? C6 H6 0.9500 . ? C6 C7 1.391(2) . ? C7 C8 1.387(2) . ? C8 H8A 0.9500 . ? C10 C12 1.398(2) . ? C11 H11 0.9500 . ? C12 C13 1.387(2) . ? C13 C14 1.436(2) . ? C14 C15 1.177(2) . ? C15 H15 0.92(2) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? 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 C33 O3 H3 109.2(17) . . ? C17 N7 H7A 117.9(12) . . ? C17 N7 H7B 118.1(12) . . ? H7A N7 H7B 123.9(17) . . ? C23 N8 H8 114.8(12) . . ? C25 N8 C23 129.86(13) . . ? C25 N8 H8 114.9(12) . . ? C25 N9 C26 113.52(12) . . ? C27 N10 C26 103.61(12) . . ? C27 N11 C28 105.70(12) . . ? C27 N11 C32 125.51(13) . . ? C28 N11 C32 128.79(13) . . ? C29 N12 C25 117.80(12) . . ? O2 C17 N7 122.00(14) . . ? O2 C17 C18 120.90(12) . . ? N7 C17 C18 117.04(13) . . ? C17 C18 H18A 109.9 . . ? C17 C18 H18B 109.9 . . ? H18A C18 H18B 108.3 . . ? C19 C18 C17 108.84(11) . . ? C19 C18 H18A 109.9 . . ? C19 C18 H18B 109.9 . . ? C20 C19 C18 120.01(13) . . ? C20 C19 C24 120.27(14) . . ? C24 C19 C18 119.61(13) . . ? C19 C20 H20 120.3 . . ? C19 C20 C21 119.30(14) . . ? C21 C20 H20 120.3 . . ? C20 C21 H21 119.7 . . ? C22 C21 C20 120.65(14) . . ? C22 C21 H21 119.7 . . ? C21 C22 H22 119.7 . . ? C21 C22 C23 120.52(14) . . ? C23 C22 H22 119.7 . . ? C22 C23 N8 116.21(13) . . ? C24 C23 N8 124.83(13) . . ? C24 C23 C22 118.91(13) . . ? C19 C24 H24 119.9 . . ? C23 C24 C19 120.30(13) . . ? C23 C24 H24 119.9 . . ? N9 C25 N8 119.85(13) . . ? N9 C25 N12 127.27(13) . . ? N12 C25 N8 112.88(12) . . ? N9 C26 N10 125.42(13) . . ? N9 C26 C28 124.11(13) . . ? N10 C26 C28 110.47(12) . . ? N10 C27 N11 114.61(13) . . ? N10 C27 H27 122.7 . . ? N11 C27 H27 122.7 . . ? N11 C28 C26 105.61(12) . . ? N11 C28 C29 136.40(14) . . ? C29 C28 C26 117.93(13) . . ? N12 C29 C28 119.24(13) . . ? N12 C29 C30 117.87(12) . . ? C28 C29 C30 122.89(13) . . ? C31 C30 C29 177.23(16) . . ? C30 C31 H31 179.7(13) . . ? N11 C32 H32A 109.5 . . ? N11 C32 H32B 109.5 . . ? N11 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O3 C33 H33A 109.5 . . ? O3 C33 H33B 109.5 . . ? O3 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C1 N1 H1A 118.0(14) . . ? C1 N1 H1B 120.7(13) . . ? H1A N1 H1B 119.5(19) . . ? C7 N2 H2 114.0(14) . . ? C9 N2 C7 131.84(15) . . ? C9 N2 H2 114.1(14) . . ? C9 N3 C10 113.17(13) . . ? C11 N4 C10 103.58(14) . . ? C11 N5 C12 105.43(14) . . ? C11 N5 C16 126.81(16) . . ? C12 N5 C16 127.69(15) . . ? C13 N6 C9 118.06(13) . . ? O1 C1 N1 123.29(17) . . ? O1 C1 C2 120.63(15) . . ? N1 C1 C2 116.01(15) . . ? C1 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? C1 C2 C3 107.91(14) . . ? H2A C2 H2B 108.4 . . ? C3 C2 H2A 110.1 . . ? C3 C2 H2B 110.1 . . ? C4 C3 C2 121.12(15) . . ? C8 C3 C2 119.97(15) . . ? C8 C3 C4 118.63(16) . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.64(17) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 119.1 . . ? C4 C5 C6 121.87(18) . . ? C6 C5 H5 119.1 . . ? C5 C6 H6 120.7 . . ? C5 C6 C7 118.61(18) . . ? C7 C6 H6 120.7 . . ? C6 C7 N2 124.95(16) . . ? C8 C7 N2 115.61(14) . . ? C8 C7 C6 119.43(15) . . ? C3 C8 H8A 119.1 . . ? C7 C8 C3 121.81(16) . . ? C7 C8 H8A 119.1 . . ? N3 C9 N2 120.56(14) . . ? N3 C9 N6 127.58(14) . . ? N6 C9 N2 111.82(14) . . ? N3 C10 N4 125.44(14) . . ? N3 C10 C12 124.02(14) . . ? N4 C10 C12 110.50(14) . . ? N4 C11 N5 114.80(16) . . ? N4 C11 H11 122.6 . . ? N5 C11 H11 122.6 . . ? N5 C12 C10 105.69(14) . . ? N5 C12 C13 135.90(15) . . ? C13 C12 C10 118.40(15) . . ? N6 C13 C12 118.66(14) . . ? N6 C13 C14 117.19(14) . . ? C12 C13 C14 124.15(15) . . ? C15 C14 C13 179.3(2) . . ? C14 C15 H15 179.9(17) . . ? N5 C16 H16A 109.5 . . ? N5 C16 H16B 109.5 . . ? N5 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 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 N8 H8 O2 0.831(18) 2.220(19) 3.0476(17) 174.6(17) 2_556 N7 H7A N12 0.880(19) 2.23(2) 3.1018(18) 172.2(16) 2_546 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C17 C18 C19 69.15(16) . . . . ? N7 C17 C18 C19 -108.14(14) . . . . ? N8 C23 C24 C19 -176.17(13) . . . . ? N9 C26 C28 N11 179.81(13) . . . . ? N9 C26 C28 C29 2.2(2) . . . . ? N10 C26 C28 N11 0.56(16) . . . . ? N10 C26 C28 C29 -177.08(12) . . . . ? N11 C28 C29 N12 -179.42(15) . . . . ? N11 C28 C29 C30 0.9(3) . . . . ? C17 C18 C19 C20 78.40(16) . . . . ? C17 C18 C19 C24 -97.94(15) . . . . ? C18 C19 C20 C21 -174.85(14) . . . . ? C18 C19 C24 C23 174.06(13) . . . . ? C19 C20 C21 C22 0.4(2) . . . . ? C20 C19 C24 C23 -2.3(2) . . . . ? C20 C21 C22 C23 -1.5(2) . . . . ? C21 C22 C23 N8 178.28(14) . . . . ? C21 C22 C23 C24 0.7(2) . . . . ? C22 C23 C24 C19 1.2(2) . . . . ? C23 N8 C25 N9 -16.4(2) . . . . ? C23 N8 C25 N12 164.80(13) . . . . ? C24 C19 C20 C21 1.5(2) . . . . ? C25 N8 C23 C22 -179.67(14) . . . . ? C25 N8 C23 C24 -2.3(2) . . . . ? C25 N9 C26 N10 179.89(13) . . . . ? C25 N9 C26 C28 0.8(2) . . . . ? C25 N12 C29 C28 0.44(19) . . . . ? C25 N12 C29 C30 -179.83(12) . . . . ? C26 N9 C25 N8 177.92(12) . . . . ? C26 N9 C25 N12 -3.5(2) . . . . ? C26 N10 C27 N11 0.30(17) . . . . ? C26 C28 C29 N12 -2.7(2) . . . . ? C26 C28 C29 C30 177.56(13) . . . . ? C27 N10 C26 N9 -179.76(14) . . . . ? C27 N10 C26 C28 -0.53(16) . . . . ? C27 N11 C28 C26 -0.36(15) . . . . ? C27 N11 C28 C29 176.62(16) . . . . ? C28 N11 C27 N10 0.03(17) . . . . ? C29 N12 C25 N8 -178.36(12) . . . . ? C29 N12 C25 N9 2.9(2) . . . . ? C32 N11 C27 N10 179.63(14) . . . . ? C32 N11 C28 C26 -179.93(14) . . . . ? C32 N11 C28 C29 -3.0(3) . . . . ? O1 C1 C2 C3 -91.86(19) . . . . ? N1 C1 C2 C3 85.14(19) . . . . ? N2 C7 C8 C3 -177.69(16) . . . . ? N3 C10 C12 N5 -177.59(15) . . . . ? N3 C10 C12 C13 2.2(2) . . . . ? N4 C10 C12 N5 0.12(19) . . . . ? N4 C10 C12 C13 179.93(14) . . . . ? N5 C12 C13 N6 178.43(18) . . . . ? N5 C12 C13 C14 -1.6(3) . . . . ? C1 C2 C3 C4 96.3(2) . . . . ? C1 C2 C3 C8 -77.5(2) . . . . ? C2 C3 C4 C5 -173.3(2) . . . . ? C2 C3 C8 C7 172.66(16) . . . . ? C3 C4 C5 C6 0.4(4) . . . . ? C4 C3 C8 C7 -1.2(3) . . . . ? C4 C5 C6 C7 -0.6(4) . . . . ? C5 C6 C7 N2 178.5(2) . . . . ? C5 C6 C7 C8 -0.1(3) . . . . ? C6 C7 C8 C3 1.1(3) . . . . ? C7 N2 C9 N3 5.4(3) . . . . ? C7 N2 C9 N6 -176.58(16) . . . . ? C8 C3 C4 C5 0.5(3) . . . . ? C9 N2 C7 C6 -3.4(3) . . . . ? C9 N2 C7 C8 175.29(17) . . . . ? C9 N3 C10 N4 -177.61(15) . . . . ? C9 N3 C10 C12 -0.2(2) . . . . ? C9 N6 C13 C12 -1.3(2) . . . . ? C9 N6 C13 C14 178.70(14) . . . . ? C10 N3 C9 N2 174.84(14) . . . . ? C10 N3 C9 N6 -2.9(2) . . . . ? C10 N4 C11 N5 0.3(2) . . . . ? C10 C12 C13 N6 -1.3(2) . . . . ? C10 C12 C13 C14 178.64(15) . . . . ? C11 N4 C10 N3 177.41(17) . . . . ? C11 N4 C10 C12 -0.26(19) . . . . ? C11 N5 C12 C10 0.07(19) . . . . ? C11 N5 C12 C13 -179.7(2) . . . . ? C12 N5 C11 N4 -0.2(2) . . . . ? C13 N6 C9 N2 -174.11(14) . . . . ? C13 N6 C9 N3 3.8(2) . . . . ? C16 N5 C11 N4 -177.3(2) . . . . ? C16 N5 C12 C10 177.1(2) . . . . ? C16 N5 C12 C13 -2.7(4) . . . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -3 0.17 0.18 0 0 3 0.66 0.23 0 0 4 73.23 1.32 0 0 -4 72.04 1.3 0 0 -5 0.16 0.23 0 0 5 0.28 0.19 0 0 -6 116.93 2.03 0 0 6 111.3 1.99 0 0 -7 0.07 0.24 0 0 -8 0.98 0.3 0 0 8 0.89 0.23 0 0 -9 0.05 0.25 0 0 9 0.01 0.22 0 0 9 -0.28 0.39 0 0 10 243.53 3.77 0 0 -10 245.79 3.87 0 0 10 248.99 4.59 0 0 11 0.61 0.5 0 0 11 0.82 0.33 0 0 -11 0.3 0.32 0 0 12 179.06 3.56 0 0 12 182.83 4.39 0 0 -12 174.96 3.58 0 0 13 0.87 0.52 0 0 13 0.25 0.25 0 0 -13 0.84 0.41 0 0 14 50.34 2.55 0 0 14 49.13 2.02 0 0 15 -0.94 0.42 0 0 15 0.12 0.55 0 0 16 1.05 0.5 0 0 16 -0.3 0.41 0 0 17 -0.67 0.58 0 0 17 0.8 0.65 0 0 18 1.48 0.6 0 -1 2 508.98 2.63 0 1 -3 98.7 1.36 0 1 3 97.56 1.39 0 -1 3 96.47 1.33 0 1 4 758.61 4.36 0 1 -4 754.59 4.28 0 -1 -4 750.16 4.37 0 -1 4 746.12 4.18 0 -1 5 0.12 0.19 0 -1 -5 0.54 0.26 0 1 -5 0.43 0.23 0 1 5 0.29 0.2 0 -1 6 141.38 2.75 0 -1 -6 143.18 2.3 0 -1 6 138.61 2.18 0 1 -6 134.51 2.22 0 1 6 134.07 2.22 0 1 7 11.24 0.77 0 -1 7 10.69 0.68 0 -1 -7 10.51 0.71 0 1 -7 12.86 0.82 0 -1 7 10.55 0.86 0 1 8 28.29 1.2 0 1 -8 29.78 1.2 0 -1 -8 30.09 1.22 0 -1 8 29.02 1.16 0 -1 8 29.92 1.49 0 -1 9 1.79 0.36 0 1 9 1.14 0.32 0 -1 9 1.26 0.47 0 -1 -9 1 0.34 0 1 -9 1.43 0.35 0 -1 10 3.06 0.48 0 -1 10 3.37 0.67 0 1 10 2.91 0.45 0 1 -10 2.47 0.45 0 1 -11 12.61 0.95 0 1 11 14.53 1.34 0 -1 11 12.5 0.92 0 1 11 14.66 1.04 0 -1 11 11.58 1.15 0 1 12 1.08 0.35 0 -1 12 0.78 0.49 0 1 -12 -0.01 0.38 0 1 12 0.88 0.46 0 -1 12 0.24 0.28 0 1 13 8.8 1.06 0 -1 13 9 1.08 0 -1 13 7.85 0.78 0 1 13 7.82 0.82 0 1 -13 7.87 0.83 0 1 14 4.41 0.86 0 -1 14 4.29 0.9 0 -1 14 4.21 0.59 0 -1 14 5.68 1.01 0 1 -14 5.09 0.71 0 1 14 4.14 0.61 0 1 15 45.43 2.02 0 1 15 45.9 2.52 0 1 -15 45.58 2.07 0 -1 15 47.88 2.7 0 -1 15 45.12 2.59 0 -1 15 45.48 2 0 1 16 2.71 0.79 0 -1 16 3.25 0.87 0 -1 16 2.04 0.72 0 -1 17 14.75 1.69 0 1 17 13.18 1.46 0 -1 17 13.67 1.57 0 -1 18 0.23 0.5 0 1 18 -0.32 0.46 0 2 0 1141.42 3.63 0 2 -1 189.29 1.6 0 2 -2 9.36 0.51 0 2 2 10.18 0.34 0 -2 2 9.31 0.46 0 -2 -2 10.51 0.35 0 2 -3 2.78 0.37 0 -2 3 2.57 0.35 0 -2 3 1.9 0.33 0 -2 -3 1.3 0.2 0 -2 4 491.17 4.3 0 -2 4 485.41 3.67 0 2 4 487.13 3.8 0 2 -4 491.52 3.68 0 2 -5 142.31 2.18 0 -2 5 148.55 2.64 0 2 5 141.36 2.24 0 -2 5 141.95 2.15 0 2 -6 91.42 1.89 0 -2 6 94.33 1.87 0 2 6 94.74 1.98 0 2 -6 92.49 1.19 0 -2 6 93.22 2.27 0 2 6 93.35 1.24 0 -2 7 11.76 0.93 0 -2 7 11.3 0.88 0 2 -7 11.54 0.4 0 2 7 11.66 0.43 0 2 7 12.81 0.8 0 2 -7 11.72 0.77 0 -2 7 11.72 0.72 0 -2 8 131.24 3.1 0 -2 8 133.99 2.54 0 -2 8 133.02 3.17 0 2 8 132.6 2.63 0 2 -8 140.55 2.64 0 2 9 9.26 0.75 0 -2 9 8.3 0.69 0 -2 9 8.44 0.88 0 2 -9 8.91 0.76 0 -2 9 8.41 0.89 0 -2 10 44.42 2.04 0 -2 10 46.59 2.11 0 -2 10 44.12 1.62 0 2 10 45.76 1.7 0 2 -10 45.27 1.69 0 -2 11 14.82 1.29 0 -2 11 13.74 1.23 0 2 -11 13.91 0.99 0 -2 11 12.78 0.94 0 2 11 14.18 1.02 0 -2 12 171.93 3.49 0 2 12 173.64 3.62 0 -2 12 185.5 4.63 0 -2 12 180.58 4.55 0 2 12 180.18 4.14 0 2 -12 174.91 3.63 0 2 13 12.98 1.22 0 -2 13 12.27 1.3 0 -2 13 14.81 1.46 0 2 13 12.44 1.02 0 -2 13 12.35 1 0 2 -13 12.02 1.04 0 -2 14 36.16 2.26 0 2 -14 37.73 1.83 0 -2 14 38.42 2.33 0 2 14 38.06 2.12 0 -2 14 37.16 1.76 0 2 14 38.73 1.86 0 2 -15 1.99 0.6 0 2 15 1.07 0.4 0 2 15 2.28 0.71 0 -2 15 1.79 0.66 0 -2 15 2.43 0.77 0 -2 15 1.92 0.45 0 2 16 6.4 1.02 0 -2 16 7.51 1.19 0 -2 16 5.93 1.07 0 2 -16 7.9 0.9 0 2 17 6.84 1.03 0 -2 17 7.12 1.24 0 -2 17 7.28 1.23 0 2 18 -0.24 0.59 0 2 19 -0.26 0.49 0 -2 -19 0.42 0.48 0 3 0 -0.09 0.16 0 -3 1 1133.96 5.11 0 -3 1 1105.89 4.81 0 3 -1 1143.86 5.12 0 3 1 1098.23 3.84 0 3 -2 46.58 1 0 3 -2 43.75 1.17 0 -3 -2 46.93 0.78 0 3 2 45.94 0.77 0 3 -3 7.41 0.55 0 -3 -3 8.33 0.4 0 3 -3 8.12 0.52 0 -3 3 7.9 0.52 0 3 -4 156.06 2.31 0 -3 4 155.24 2.27 0 -3 4 158.49 2.59 0 -3 -4 154.6 1.86 0 -3 -5 15.84 0.7 0 3 -5 15.73 0.79 0 -3 5 16.58 0.79 0 -3 5 15.07 0.9 0 3 6 151.84 2.64 0 -3 6 151.38 2.5 0 -3 6 152.29 2.96 0 3 -6 148.83 2.52 0 -3 7 77.26 1.88 0 3 7 74.39 1.37 0 3 -7 76.01 1.9 0 3 7 74.68 1.97 0 3 -7 75.23 1.34 0 -3 7 76.49 2.25 0 -3 8 8.57 0.69 0 -3 8 8.15 0.86 0 -3 8 8.24 0.85 0 3 -8 8.78 0.45 0 3 -8 7.87 0.68 0 3 8 7.71 0.44 0 3 8 8.27 0.71 0 -3 9 10.12 1 0 3 -9 9.3 0.78 0 3 9 8.61 0.44 0 3 9 8.24 0.75 0 -3 9 9.87 0.78 0 -3 9 10.31 0.97 0 -3 10 49.59 2.19 0 -3 10 51.85 1.79 0 3 10 51.46 1.87 0 -3 10 50.57 2.26 0 3 -10 53.96 1.9 0 -3 11 6.05 0.87 0 3 -11 6.92 0.75 0 -3 11 5.84 0.67 0 -3 11 6.98 0.94 0 3 11 7.44 0.79 0 3 -12 25.3 1.42 0 -3 12 28.5 1.84 0 -3 12 24.68 1.35 0 -3 12 25.82 1.79 0 3 12 26.5 1.48 0 3 -13 0.39 0.34 0 -3 13 -0.35 0.57 0 3 13 1.03 0.51 0 3 13 0.23 0.29 0 -3 13 1.47 0.61 0 -3 13 0.85 0.35 0 -3 14 19.84 1.7 0 3 14 20.45 1.39 0 3 14 22.09 1.61 0 -3 14 22.55 1.79 0 3 -14 21.54 1.42 0 -3 14 21.15 1.34 0 -3 15 9.87 0.97 0 3 15 10.3 1.17 0 3 -15 10 0.98 0 -3 15 11.32 1.38 0 -3 15 11.5 1.37 0 -3 -16 0.16 0.44 0 3 16 -0.64 0.49 0 -3 16 -0.57 0.64 0 -3 16 -0.9 0.67 0 3 -16 -0.51 0.49 0 -3 -17 1.52 0.57 0 3 17 2.32 0.68 0 -3 17 2.33 0.81 0 -3 -18 5.38 0.94 0 3 18 6.51 1.1 0 -3 -19 0.67 0.5 0 4 0 409.15 3.11 0 4 -1 776.35 4.71 0 -4 1 756.15 4.65 0 -4 1 745.39 4.69 0 4 -2 40.72 1.21 0 -4 2 39.78 1.46 0 4 2 41.24 0.82 0 4 3 40.56 0.86 0 4 -3 41.62 1.33 0 -4 -3 43.22 0.89 0 4 -3 41.65 1.1 0 4 -3 41.39 1.26 0 -4 -4 0.03 0.18 0 -4 4 0.16 0.2 0 4 -4 -0.08 0.23 0 -4 -5 10.73 0.56 0 -4 5 9.97 0.67 0 -4 5 10.87 0.82 0 4 -5 10.79 0.72 0 -4 6 152.56 2.67 0 -4 -6 150.88 2.27 0 -4 6 149.74 3.06 0 4 -6 152.21 2.7 0 4 -7 57 1.75 0 -4 7 56 1.69 0 -4 7 57.49 1.99 0 -4 -7 59.45 1.57 0 4 7 58.88 1.83 0 -4 8 26.53 1.44 0 -4 8 25.69 1.51 0 -4 -8 29.14 1.24 0 4 8 29.38 1.4 0 4 8 29.23 1 0 4 -8 26.81 0.95 0 -4 8 27.1 1.23 0 4 -8 26.59 1.25 0 -4 9 5.42 0.6 0 4 9 6.34 0.69 0 4 -9 5.81 0.63 0 4 9 6.46 0.48 0 -4 9 6.33 0.79 0 4 -9 6.16 0.45 0 -4 9 5.75 0.76 0 -4 10 0.06 0.34 0 4 10 0.14 0.14 0 4 10 -0.03 0.24 0 4 -10 0.02 0.29 0 -4 10 -0.23 0.44 0 -4 10 0.24 0.25 0 4 -10 -0.07 0.15 0 -4 11 6 0.82 0 4 11 6.68 0.78 0 -4 -11 6.94 0.77 0 -4 11 7.14 0.98 0 -4 11 6.68 0.72 0 4 -11 7.08 0.79 0 -4 -12 7.4 0.84 0 -4 12 6.68 1 0 -4 12 7.62 0.8 0 -4 12 7.08 1 0 4 -12 7.89 0.85 0 4 12 7.39 0.83 0 -4 -13 14.29 1.18 0 4 13 14.89 1.19 0 4 -13 14.59 1.17 0 -4 13 15.1 1.13 0 -4 13 13.96 1.39 0 4 13 17.78 1.37 0 -4 13 15.66 1.53 0 4 14 2.62 0.56 0 -4 14 0.73 0.5 0 -4 14 1.96 0.45 0 4 14 2.12 0.61 0 4 -14 1.46 0.42 0 -4 -14 1.9 0.56 0 -4 14 1.15 0.54 0 4 15 0.04 0.47 0 -4 15 1.36 0.62 0 4 -15 0.86 0.46 0 -4 -15 0.41 0.41 0 -4 15 0.62 0.5 0 -4 -16 -0.44 0.43 0 -4 16 0.89 0.61 0 -4 16 1.47 0.75 0 4 -16 0.22 0.36 0 4 16 -0.56 0.49 0 4 17 1.25 0.54 0 -4 -17 1.56 0.59 0 -4 17 1.94 0.82 0 -4 -18 2.97 0.73 0 5 0 -0.2 0.22 0 -5 1 1.04 0.26 0 5 -1 2.25 0.35 0 -5 1 1.67 0.35 0 5 1 2 0.27 0 5 -2 93.39 1.99 0 -5 2 87.79 1.94 0 -5 2 90.48 1.79 0 5 2 90.95 1.38 0 5 -2 88.18 2.01 0 -5 3 53.43 1.62 0 5 3 54.84 1.06 0 5 -3 54.87 1.65 0 5 -3 56.06 1.41 0 5 -3 51.93 1.58 0 5 -4 60.79 1.52 0 -5 -4 60 1.2 0 5 -4 60.23 1.83 0 5 4 60.86 1.18 0 5 -4 61.18 1.72 0 5 -5 0.38 0.21 0 5 -5 0.15 0.26 0 5 -6 90.35 2.22 0 -5 -6 85.29 1.71 0 5 -6 87.84 2.45 0 -5 6 85.96 2.15 0 -5 7 21.79 1.3 0 5 -7 23.24 1.18 0 -5 7 22.23 1.14 0 -5 -7 21.03 0.94 0 -5 7 21.55 1.34 0 5 -8 52.37 1.84 0 -5 8 52.86 2.11 0 5 8 50.45 1.9 0 5 -8 49.81 1.48 0 -5 8 51.57 1.79 0 -5 -8 49.09 1.52 0 5 8 49.73 1.5 0 -5 8 49.82 2.11 0 -5 9 1.72 0.62 0 5 9 1.26 0.34 0 -5 9 1.85 0.52 0 -5 9 1.82 0.43 0 5 -9 1.08 0.24 0 5 9 1 0.24 0 5 -9 0.65 0.29 0 5 10 72.29 1.74 0 -5 10 68.21 2.74 0 -5 10 70.86 2.24 0 5 -10 73.08 1.67 0 -5 10 70.94 2.67 0 5 10 72.03 2.4 0 5 -10 71.09 2.32 0 -5 11 -0.03 0.25 0 5 11 0.24 0.19 0 5 -11 0.22 0.36 0 -5 11 -0.23 0.49 0 -5 -11 0.26 0.32 0 -5 11 0.67 0.46 0 5 -11 0.25 0.19 0 5 11 0.59 0.36 0 5 -12 2.22 0.57 0 -5 -12 1.77 0.5 0 -5 12 1.76 0.6 0 -5 12 2.3 0.52 0 -5 12 2.81 0.71 0 5 12 2.07 0.52 0 -5 13 3.63 0.78 0 -5 -13 3.22 0.64 0 5 13 3.64 0.63 0 5 -13 3.67 0.65 0 -5 13 2.54 0.68 0 -5 13 3.17 0.56 0 5 -14 1.32 0.5 0 -5 14 0.57 0.29 0 -5 14 0.98 0.63 0 -5 -14 0.74 0.44 0 5 14 1.12 0.55 0 5 14 0.63 0.35 0 -5 14 1.84 0.58 0 5 15 9.57 1.09 0 -5 15 10.96 1.39 0 5 -15 11.14 1.1 0 -5 15 10.51 1.38 0 -5 -15 11.13 1.13 0 -5 16 3.5 0.9 0 -5 -16 4.61 0.83 0 -5 16 4.58 1 0 5 16 3.88 0.77 0 5 17 1.12 0.59 0 -5 -17 1.44 0.59 0 6 0 2.35 0.39 0 6 1 139.27 2.08 0 6 -1 140.26 2.38 0 -6 1 144.11 2.51 0 -6 1 145.5 2.43 0 -6 2 1.4 0.37 0 6 -2 1.26 0.35 0 -6 2 0.95 0.31 0 6 2 0.84 0.15 0 6 3 42.27 1 0 6 -3 41.08 1.49 0 6 -3 40.05 1.47 0 6 4 0.74 0.2 0 6 -4 0.85 0.29 0 -6 -4 0.64 0.21 0 6 -4 2.51 0.61 0 6 -4 0.69 0.34 0 6 -4 2.79 0.71 0 6 -5 23.99 1.06 0 -6 5 23.58 1.3 0 6 -5 24.74 1.22 0 -6 -5 24.21 0.84 0 6 -5 22.86 1.26 0 -6 -6 0.29 0.33 0 6 -6 -0.09 0.2 0 -6 6 -0.13 0.42 0 6 -6 0.16 0.3 0 6 -6 -0.59 0.41 0 6 -7 8.05 0.84 0 -6 -7 7.59 0.56 0 -6 7 8.34 0.91 0 6 -7 8.89 0.78 0 -6 -8 35.74 1.28 0 6 -8 35.28 1.58 0 -6 8 35.48 1.56 0 -6 8 34.41 1.84 0 -6 9 -0.75 0.54 0 6 9 0.13 0.27 0 6 9 0.19 0.23 0 6 -9 0.25 0.24 0 6 -9 -0.29 0.32 0 -6 9 -0.12 0.29 0 -6 10 0.1 0.42 0 6 -10 0.72 0.36 0 -6 10 0.92 0.33 0 6 10 0.39 0.28 0 -6 10 1.48 0.54 0 6 -10 0.99 0.3 0 6 10 0.86 0.28 0 6 -11 1.01 0.27 0 6 11 1.48 0.44 0 6 11 1.01 0.28 0 -6 -11 0.87 0.34 0 6 -11 0.44 0.41 0 -6 11 0.73 0.43 0 -6 11 1.44 0.45 0 -6 11 1.06 0.61 0 -6 12 0.18 0.38 0 -6 12 -0.18 0.28 0 6 12 -0.07 0.29 0 6 12 0.16 0.2 0 -6 12 -0.03 0.51 0 6 -12 -0.07 0.35 0 -6 -12 0.05 0.34 0 6 13 16.1 1.29 0 -6 13 13.64 1.43 0 6 -13 13.63 1.2 0 -6 -13 13.46 1.09 0 -6 13 13.71 1.52 0 -6 13 14.82 1.2 0 -6 14 20.34 1.79 0 6 -14 20.2 1.49 0 -6 -14 19.84 1.39 0 -6 14 18.99 1.77 0 6 14 20.86 1.48 0 -6 15 13.41 1.54 0 6 15 11.83 1.17 0 -6 -15 10.77 1.08 0 -6 15 11.79 1.5 0 6 -15 9.53 1.07 0 6 16 12.12 1.29 0 -6 -16 12.29 1.21 0 -6 16 14.04 1.62 0 -6 16 13.71 1.69 0 7 0 0.16 0.25 0 7 1 57.37 1.46 0 7 -1 57.61 1.65 0 7 2 2.46 0.3 0 7 2 2.69 0.34 0 7 -2 2.54 0.41 0 -7 2 2.62 0.43 0 7 3 0.45 0.22 0 7 -3 -0.51 0.39 0 7 -3 0.06 0.23 0 -7 3 0.16 0.23 0 7 -4 71.52 2.37 0 7 -4 64.29 2.12 0 7 4 62 1.3 0 7 -4 67.34 2.31 0 -7 5 1.57 0.46 0 7 -5 0.89 0.36 0 7 -5 1.4 0.33 0 7 -5 1.15 0.38 0 7 -6 199.86 4.01 0 7 -6 205.42 3.81 0 7 -6 196.94 3.27 0 -7 6 188.44 3.98 0 -7 -6 191.85 2.55 0 -7 7 131.39 3.52 0 -7 -7 129.29 2.22 0 7 -7 138.53 2.85 0 7 -7 140.35 3.52 0 7 -7 134.09 3.14 0 7 -8 36.23 1.52 0 7 -8 32.67 1.79 0 -7 -8 33.88 1.21 0 -7 8 30.3 1.77 0 7 -8 33.94 1.63 0 -7 -9 4.74 0.52 0 -7 9 4.04 0.78 0 7 9 3.91 0.63 0 7 -9 3.78 0.53 0 7 9 3.91 0.54 0 7 -9 3.33 0.58 0 7 -10 12.85 0.9 0 -7 10 13.57 1.33 0 7 10 12.92 0.92 0 7 -10 12.95 1.1 0 7 10 12.28 1.11 0 7 11 3.71 0.67 0 7 11 4.6 0.57 0 7 -11 4.32 0.7 0 -7 11 4.5 0.88 0 7 -11 4.58 0.56 0 -7 -12 20.26 1.24 0 7 -12 18.83 1.4 0 -7 12 20.84 1.79 0 7 12 20.53 1.09 0 7 -12 20.52 1.06 0 7 -13 5.12 0.82 0 -7 -13 4.81 0.69 0 -7 13 5.84 1.11 0 7 14 0.1 0.35 0 -7 14 0.82 0.75 0 -7 -14 0.17 0.34 0 7 -14 0.38 0.53 0 7 -15 2.46 0.68 0 -7 15 1.58 0.71 0 -7 -15 1.69 0.53 0 8 0 401.18 4.36 0 8 1 55.16 1.53 0 8 -1 53.88 1.69 0 8 -2 160.91 3.09 0 8 2 159.82 2.43 0 8 2 163.9 2.5 0 8 3 4.17 0.4 0 8 -3 3.36 0.53 0 8 -3 3.62 0.6 0 8 4 139.02 2.06 0 8 -4 142.5 3.26 0 -8 4 140.38 3.22 0 8 -4 143.45 3.27 0 8 -5 66.88 2.25 0 -8 5 62.86 2.29 0 8 5 63.35 1.39 0 8 -5 66.29 1.95 0 8 -5 65.71 2.31 0 8 -6 5.9 0.76 0 8 -6 5.36 0.68 0 8 -6 4.94 0.57 0 -8 6 5.87 0.78 0 -8 7 7.73 0.91 0 8 -7 8.55 0.94 0 -8 -7 7.9 0.57 0 8 -7 8.37 0.75 0 8 -7 7.34 0.82 0 -8 -8 0.32 0.19 0 -8 8 -0.29 0.49 0 8 -8 0.05 0.22 0 8 -8 0.7 0.32 0 8 -8 0.2 0.33 0 8 -9 0.1 0.32 0 8 -9 -0.13 0.37 0 -8 -9 0.35 0.28 0 8 -9 0.02 0.3 0 8 9 -0.05 0.26 0 -8 9 0.07 0.38 0 8 -10 5.38 0.79 0 -8 10 6.57 1.05 0 8 10 7.7 0.95 0 8 -10 7.37 0.78 0 8 10 6.88 0.75 0 8 -10 6.14 0.68 0 8 11 29.36 1.47 0 -8 11 28.33 2.02 0 8 -11 29.51 1.45 0 8 -11 32.46 1.64 0 8 -11 31.55 1.83 0 -8 -12 41.13 1.7 0 8 12 40.4 1.69 0 8 -12 39.22 2.06 0 -8 12 41.04 2.53 0 8 -12 43.3 1.97 0 8 -13 0.08 0.38 0 -8 13 1.29 0.68 0 -8 -13 1.84 0.46 0 -8 -14 1.87 0.5 0 8 -14 1.5 0.56 0 -8 14 1.79 0.67 0 8 -15 0.74 0.44 0 -8 15 0.08 0.54 0 9 0 -0.15 0.27 0 -9 0 1.37 0.47 0 9 -1 0.04 0.24 0 9 1 0.01 0.2 0 -9 1 0.01 0.32 0 9 2 8.84 0.65 0 9 -2 8.62 0.78 0 9 -2 9.37 0.91 0 9 2 10.02 0.66 0 9 -3 2.93 0.52 0 9 -3 2.13 0.5 0 -9 3 3.29 0.59 0 9 3 2.57 0.35 0 9 3 2.76 0.38 0 -9 4 14.19 1.1 0 9 4 15.03 0.73 0 9 -4 14.46 1.08 0 9 -4 12.69 1.06 0 9 -5 0.6 0.41 0 9 -5 -0.02 0.36 0 9 5 0.01 0.17 0 -9 5 0.13 0.36 0 9 -6 1.52 0.56 0 -9 6 1.15 0.54 0 -9 7 132.86 3.77 0 9 -7 131.67 3.03 0 9 -7 126.58 3.42 0 9 -8 116.39 2.92 0 9 -8 107.48 3.23 0 -9 8 111.76 3.58 0 -9 -8 115.12 2.18 0 9 9 31.46 1.66 0 9 -9 29.02 1.59 0 -9 -9 29.96 1.17 0 -9 9 31.26 2.02 0 9 -9 29.54 1.5 0 9 -9 26.93 1.66 0 9 -10 58.55 2.21 0 9 10 57.61 2.23 0 9 -10 59.38 2.18 0 -9 10 59.94 2.85 0 9 -10 58.2 2.47 0 9 11 17.45 1.23 0 9 -11 16.9 1.41 0 9 -11 18.09 1.26 0 -9 11 18.23 1.69 0 9 -11 18.95 1.25 0 -9 12 1.03 0.56 0 9 -12 3.71 0.77 0 -9 13 1.14 0.68 0 9 -13 -0.44 0.59 0 -9 -13 0.81 0.39 0 9 -14 -0.01 0.49 0 -9 14 2.55 0.89 0 9 -15 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1.38 0 11 1 20.94 1.13 0 11 -1 21.72 1.28 0 11 -2 0.65 0.53 0 11 2 0.21 0.22 0 11 -2 0.38 0.3 0 11 2 0.57 0.22 0 -11 2 0.72 0.43 0 11 3 1.69 0.33 0 11 -3 1.24 0.55 0 -11 3 1.56 0.48 0 11 -3 1.99 0.48 0 11 3 1.44 0.35 0 11 4 136.73 2.57 0 11 4 135.52 2.39 0 11 -4 135.75 3.75 0 11 -4 139.67 3.63 0 -11 4 130.57 3.48 0 11 5 3.48 0.43 0 11 5 3.56 0.39 0 -11 5 5.29 0.82 0 11 -5 3.65 0.72 0 11 -6 3.53 1.02 0 -11 6 4.4 0.91 0 11 6 3.04 0.4 0 -11 7 1.25 0.57 0 11 -7 2.06 0.7 0 11 -8 197.45 4.79 0 -11 8 196.21 5.05 0 11 -9 45.68 2.35 0 -11 9 47.13 2.61 0 11 -10 26.99 1.83 0 -11 10 25.17 2 0 11 -11 3.51 0.74 0 -11 11 1.82 0.74 0 11 -12 0.78 0.51 0 -11 12 0.61 0.65 0 11 -13 0.14 0.47 0 -11 13 -0.11 0.51 0 11 -14 2.03 0.55 0 -12 0 65.65 2.57 0 12 0 67.15 2.24 0 12 1 39.45 1.64 0 -12 1 36.89 1.91 0 12 -1 41.16 1.83 0 12 1 40.17 1.63 0 -12 -1 40.97 2.06 0 12 -2 81.7 2.65 0 12 2 80.3 2.16 0 12 -2 85.03 3.08 0 -12 2 76.91 2.67 0 12 2 79.49 2.22 0 -12 3 0.17 0.35 0 12 3 0.84 0.33 0 12 3 0.68 0.3 0 12 -3 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1.3 0 16 -1 12.54 1.48 0 -16 2 13.81 1.41 0 -16 -2 16.55 1.64 0 16 -2 14.51 1.58 0 -16 -3 13.47 1.46 0 16 -3 15.26 1.69 0 16 -4 3.81 0.92 0 16 -5 3.52 0.96 0 16 -6 5 1.01 0 16 -7 1.59 0.92 0 -17 0 -0.21 0.51 0 -17 -1 2.5 0.77 0 -17 1 3.79 0.85 0 -17 -2 12.41 1.5 0 -17 2 12.19 1.41 0 -17 -3 0.82 0.66 0 -17 -4 9.5 1.35 0 -18 0 1.28 0.58 0 -18 1 1.74 0.76 0 -18 -1 0.89 0.63 0 -18 -2 4.93 1.06 0 -18 2 2.02 0.65 0 -19 1 2.59 0.76 -1 0 19 2.99 0.8 -1 0 18 0.24 0.64 -1 0 17 11.11 1.38 -1 0 17 12.81 1.46 -1 0 16 0.41 0.5 -1 0 15 164.31 3.5 -1 0 15 173.29 4.71 -1 0 14 -0.25 0.41 -1 0 14 -0.02 0.23 -1 0 13 144.76 3.93 -1 0 13 138.48 3.01 -1 0 12 -0.39 0.33 1 0 -12 -0.36 0.34 -1 0 12 0.36 0.46 1 0 -11 9 0.74 -1 0 11 8.33 0.91 -1 0 11 7.57 0.66 -1 0 10 0.02 0.34 1 0 -10 0.03 0.24 -1 0 10 0.07 0.2 -1 0 9 0.24 0.31 -1 0 9 0.28 0.23 1 0 -9 0.44 0.25 -1 0 8 -0.14 0.24 -1 0 8 -0.19 0.32 1 0 -8 -0.42 0.25 -1 0 7 194.81 3.15 1 0 -7 186.49 2.43 -1 0 7 185.09 2.41 -1 0 6 0.21 0.28 -1 0 6 -0.05 0.15 1 0 -6 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0.17 1 1 -3 1.06 0.26 -1 -1 3 0.88 0.15 1 1 -2 703.48 2.85 1 1 2 166.54 1.94 -1 -1 -2 166.55 1.41 1 -1 2 162.09 1.87 1 -1 2 166.08 2.02 1 -1 3 1843.65 7.06 -1 -1 -3 1850.88 4.68 -1 1 -3 1834.99 7.15 1 -1 3 1894.39 7.77 -1 -1 -3 1859.91 7.27 1 1 3 1905.09 7.33 -1 -1 -4 57.82 1.42 1 1 4 57.24 1.4 -1 1 -4 56.63 1.4 1 -1 4 56.65 1.37 -1 1 -5 137.19 2.33 1 1 5 139.55 2.34 -1 -1 -5 134.38 2.35 1 -1 5 130.16 2.25 -1 1 -6 19.91 0.98 -1 -1 -6 18.47 0.95 1 -1 6 18.33 0.91 1 1 6 17.69 0.93 -1 -1 -7 35.58 1.4 1 1 7 35.26 1.37 -1 1 -7 36.6 1.39 1 -1 7 32.72 1.31 1 1 8 256.92 3.92 1 -1 8 249.35 3.74 -1 -1 -8 268.84 3.95 -1 1 -8 266.51 3.89 -1 -1 -9 35.8 1.55 1 -1 9 36.9 1.52 -1 1 -9 39.67 1.59 1 1 9 36.55 1.55 1 -1 10 5.71 0.91 -1 1 -10 5.08 0.9 -1 -1 -10 0.73 0.4 1 -1 10 7.58 0.73 -1 1 -11 9.88 0.93 1 -1 11 9 0.87 1 1 11 9.81 0.87 1 -1 11 8.39 1.02 -1 1 -12 0.18 0.39 1 -1 12 0.35 0.43 1 -1 12 -0.28 0.48 1 1 12 -1.17 0.52 1 -1 12 0.24 0.26 1 -1 13 5.79 0.99 1 -1 13 4.41 0.63 1 1 13 5.53 0.73 1 -1 13 3.72 0.75 1 1 13 4.49 0.86 -1 1 -13 4.93 0.76 1 -1 14 56.45 2.91 1 -1 14 56.04 2.28 1 1 14 53.57 2.27 -1 1 -14 56.21 2.39 1 -1 14 60.26 2.93 1 1 14 54.65 2.7 1 1 15 25.73 1.96 1 -1 15 26.74 2.07 1 -1 15 25.99 2.04 -1 1 -15 24.4 1.65 1 -1 16 0.66 0.53 1 -1 16 1.71 0.65 1 1 16 0.47 0.55 1 -1 17 20.87 1.94 1 1 17 21.7 1.91 1 1 18 2.91 0.83 1 -2 -19 0.54 0.62 -1 2 19 -0.12 0.56 -1 -2 18 0.05 0.53 -1 2 18 0.11 0.47 1 -2 -18 0.5 0.56 -1 2 17 7.43 1.09 -1 -2 17 5.78 1.01 -1 -2 17 7.22 1.2 -1 2 16 1.51 0.55 1 2 -16 0.15 0.34 -1 -2 16 0.59 0.56 -1 -2 16 1.4 0.65 -1 -2 15 64.63 3.09 -1 2 15 62.73 2.76 1 2 -15 66.3 2.32 -1 -2 15 60.08 2.13 -1 2 15 57.24 2.16 -1 -2 15 61.4 2.95 -1 -2 14 83.56 2.44 -1 2 14 84.58 2.54 -1 2 14 83.71 3.02 -1 -2 14 78.17 3.18 -1 -2 14 81.93 3.3 1 2 -14 83.73 2.52 -1 2 13 1.66 0.38 -1 -2 13 1.76 0.41 -1 -2 13 1.74 0.64 1 2 -13 2.2 0.49 -1 -2 13 1.92 0.68 -1 2 13 2.19 0.58 -1 -2 12 26.61 1.75 -1 2 12 23.92 1.27 -1 -2 12 25.63 1.25 -1 -2 12 24.19 1.65 1 2 -12 26.29 1.32 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3.66 2 -3 -3 304.18 2.96 2 3 -3 311.27 2.85 -2 -3 3 296.2 3.04 2 3 -3 311.81 3.33 -2 -3 3 301.98 1.74 2 3 -3 311.54 3.09 -2 3 3 291.72 2.89 2 3 -2 2599.14 9.09 -2 3 2 2542.95 8.47 2 3 -1 2.45 0.33 2 -3 0 54.73 1.31 2 3 0 57.98 1.35 -2 3 0 55.76 1.33 2 -3 1 25.35 0.93 -2 3 -1 24.23 0.93 -2 -3 -1 23.61 0.9 2 3 1 24.41 0.89 2 3 2 24.82 0.9 2 -3 2 25.87 1.01 2 3 3 432.1 3.67 2 3 3 426.42 4.42 2 -3 3 414.76 4.33 -2 3 -3 418.4 4.3 2 -3 3 428.14 4.27 2 -3 4 102.9 2.31 2 -3 4 98.29 2.19 -2 3 -4 101.88 2.25 2 3 4 101.7 2.28 2 3 4 99.12 1.77 -2 3 -5 36.12 1.41 2 3 5 36.45 1.46 2 -3 5 36.62 1.39 2 -3 5 35.85 1.48 2 -3 6 65.01 2.13 2 3 6 64.24 2.04 2 -3 6 64.03 1.93 -2 3 -6 64.17 1.97 2 3 7 61.32 2.06 -2 3 -7 64.25 2.07 2 -3 7 63.72 2.03 2 -3 7 60.93 2.18 2 3 8 23.01 1.33 2 -3 8 20.05 1.34 2 -3 8 21.76 1.25 -2 3 -8 22.52 1.31 -2 3 -9 2.48 0.56 2 -3 9 2.13 0.61 2 3 9 2.99 0.56 2 -3 9 3 0.66 2 -3 9 3.3 0.54 2 -3 10 17.42 1.2 2 -3 10 15.93 1.37 2 -3 10 19.02 1.53 2 3 10 17.9 1.28 -2 3 -10 17.66 1.29 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14.34 0.73 2 4 -5 14.99 0.79 -2 4 5 12.9 0.7 2 4 -4 438.61 4.12 2 4 -4 437.19 4.1 2 4 -4 463.54 4.69 2 -4 -4 446.08 3.93 -2 4 4 441.89 3.82 -2 -4 3 221.04 1.96 2 4 -3 227.34 3.1 -2 4 3 224.42 2.67 2 -4 -3 222.55 2.69 2 4 -3 226.73 2.95 2 -4 -2 62.01 0.81 2 4 -2 64.27 1.58 -2 4 2 58.76 1.41 2 4 -2 59.35 1.49 2 4 -1 176.59 2.62 2 -4 -1 183.38 1.83 -2 4 0 479.31 4.29 2 4 0 484.73 4.31 2 -4 0 470.63 3.55 -2 4 -1 52.61 1.44 2 -4 1 51.18 1.46 2 4 1 49.27 1.41 2 -4 1 49.26 1.32 -2 4 -2 20.14 0.94 2 4 2 18.05 0.87 2 -4 2 18.03 0.91 2 -4 2 18.23 0.91 2 -4 3 66.01 1.79 2 4 3 65.82 1.61 -2 4 -3 67.1 1.83 -2 -4 -3 65.64 0.79 2 4 4 427.16 4.11 2 4 4 437.76 4.97 2 -4 4 438.32 4.81 -2 4 -4 422.71 4.8 -2 4 -5 30.59 1.37 2 4 5 27.04 1.31 2 -4 5 27.85 1.36 2 -4 5 28.19 1.29 2 4 5 26.2 1.03 -2 4 -6 8.76 0.8 2 4 6 8.72 0.8 2 -4 6 7.81 0.79 2 4 6 9.78 0.63 2 -4 6 7.9 0.82 2 -4 6 8.59 0.77 -2 4 -7 110.31 2.79 2 4 7 110.27 2.84 2 -4 7 110.92 3.12 2 -4 7 114.41 3.03 2 -4 7 105.66 2.69 2 4 8 24.66 1.42 2 -4 8 25.76 1.4 -2 4 -8 24.5 1.39 2 -4 8 25.41 1.53 2 -4 8 26.43 1.63 -2 4 -9 56.75 2.2 2 -4 9 56.78 2.4 2 4 9 55.34 2.17 2 -4 9 58.47 2.17 2 -4 9 57.13 2.48 -2 4 -10 0.42 0.43 2 -4 10 0.33 0.43 2 -4 10 -0.09 0.51 -2 4 -10 0.25 0.14 2 -4 10 0.29 0.32 2 4 10 -0.1 0.34 2 4 11 0.41 0.4 2 -4 11 0.19 0.32 -2 4 -11 0.62 0.44 2 -4 11 -0.49 0.56 2 -4 11 0.33 0.44 -2 4 -11 0.56 0.13 -2 4 -12 19.65 1.48 2 -4 12 20 1.41 2 -4 12 22.68 1.85 2 -4 12 19.79 1.66 2 -4 13 1.12 0.61 2 -4 13 0.18 0.64 -2 4 -13 0.07 0.38 -2 4 -14 1.18 0.55 2 -4 14 0.98 0.71 2 -4 14 0.25 0.5 2 -4 15 8.3 1.32 2 -4 15 7.24 1.19 -2 4 -15 7.37 1.02 -2 4 -16 1.89 0.62 2 4 16 2.51 0.75 -2 -4 -16 1.84 0.65 2 4 17 3.17 0.88 2 -5 -19 0.91 0.51 2 -5 -18 0.36 0.52 -2 -5 17 22.13 2.03 -2 5 17 23.38 1.66 -2 -5 17 23.59 1.99 2 -5 -17 20.62 1.65 2 -5 -16 27.18 1.82 -2 -5 16 25.94 2.04 -2 -5 16 27.48 2.14 -2 5 16 27.85 1.71 2 -5 -15 0.96 0.45 -2 -5 15 0.87 0.56 -2 5 15 1.57 0.43 -2 -5 15 1.54 0.62 -2 5 15 2.15 0.56 2 5 -15 1.6 0.42 -2 5 14 0.93 0.19 2 5 -14 5.18 0.75 -2 5 14 0.8 0.35 -2 -5 14 7.27 1.13 2 -5 -14 1.19 0.46 -2 -5 14 7.14 1.14 -2 5 14 0.74 0.38 -2 5 13 28.38 1.03 -2 5 13 25.22 1.41 2 -5 -13 27.33 1.62 -2 -5 13 29.45 2 -2 -5 13 27.38 1.83 -2 5 13 28.57 1.49 2 5 -13 28.34 1.45 -2 -5 12 13.47 1.26 2 -5 -12 14.19 1.11 2 5 -12 10.88 0.88 -2 5 12 13.31 0.99 -2 5 12 13.12 1 -2 -5 12 12.3 1.23 -2 -5 11 24.52 1.58 2 -5 -11 24.14 1.37 -2 5 11 25.86 1.25 -2 5 11 22.76 1.28 2 5 -11 23.7 1.21 -2 -5 11 25.15 1.68 2 5 -10 0 0.26 -2 5 10 0.5 0.27 -2 -5 10 0.7 0.39 -2 5 10 0.07 0.28 -2 -5 10 0.26 0.43 -2 -5 9 18.23 1.32 -2 5 9 20.72 0.92 2 5 -9 20.42 0.99 -2 -5 9 19.89 1.29 2 5 -9 19.71 1.03 -2 -5 8 81.27 2.43 -2 -5 8 79.65 2.59 2 5 -8 82.74 2.04 2 5 -8 83.6 2.63 2 5 -8 81.8 1.95 2 5 -7 3.81 0.53 2 5 -7 3.6 0.35 2 5 -7 3.48 0.42 2 5 -7 4.24 0.57 2 5 -7 3.27 0.42 2 5 -6 2.31 0.28 2 5 -6 2.39 0.39 2 5 -6 1.98 0.37 2 5 -6 2.23 0.38 -2 5 6 2.08 0.33 2 5 -6 1.8 0.39 2 -5 -6 2.13 0.38 2 5 -5 52.72 1.58 -2 5 5 48.21 1.36 2 5 -5 51.27 1.1 2 5 -5 50.37 1.74 2 5 -5 49.63 1.59 2 -5 -5 50.08 1.42 2 5 -5 48.4 1.46 2 -5 -4 2.06 0.34 2 5 -4 1.8 0.37 2 5 -4 1.58 0.31 2 5 -4 1.69 0.31 -2 5 4 2.58 0.37 2 5 -3 138.29 2.57 -2 5 3 134.32 2.23 -2 -5 3 128.81 1.8 2 5 -3 137.23 2.53 -2 5 2 49.69 1.38 2 5 -2 50.03 1.48 2 5 -2 49.93 1.55 2 5 -1 0.15 0.27 2 -5 -1 -0.2 0.18 2 -5 0 289.3 3 2 -5 0 285.08 3.62 2 5 0 286.4 3.72 2 -5 1 91.55 1.91 -2 5 -1 91.94 2.06 2 5 1 93.73 2.13 2 -5 2 40.19 1.39 -2 5 -2 41.96 1.43 2 5 2 40.58 1.42 2 -5 2 42.13 1.47 -2 5 -3 17.8 1.08 2 5 3 12.95 0.8 2 -5 3 17.41 0.99 -2 5 -3 17.09 1 -2 5 -4 123.71 2.73 2 -5 4 126.54 2.7 -2 -5 -4 120.46 1.25 2 5 4 112.79 2.36 -2 5 -5 83.62 2.32 -2 -5 -5 82.31 1.3 2 5 5 81.35 2 2 5 5 82.12 2.4 2 -5 5 82.41 2.27 2 -5 5 79.8 2.46 2 5 6 -0.12 0.24 2 -5 6 0.09 0.3 -2 5 -6 0.64 0.42 2 -5 6 -0.13 0.36 2 5 6 -0.04 0.33 -2 5 -6 0.56 0.38 -2 -5 -6 0.06 0.14 2 -5 7 7.22 0.83 -2 5 -7 7.38 0.81 2 5 7 6.03 0.72 -2 -5 -7 6.01 0.48 2 5 7 6.78 0.6 2 -5 7 7.43 0.77 2 -5 7 7.32 0.88 -2 -5 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14 0.44 0.55 -2 6 14 0.1 0.28 -2 -6 14 -0.31 0.37 2 -6 -14 0.3 0.4 -2 6 14 0.73 0.39 -2 6 13 7.1 0.62 2 6 -13 6.39 0.73 2 -6 -13 6.3 0.8 -2 -6 13 7.12 1.03 -2 -6 13 6.71 0.99 -2 6 13 6.45 0.73 -2 6 13 6.1 0.75 2 -6 -12 52.85 2.07 2 6 -12 49.88 1.94 -2 6 12 55.28 1.88 -2 6 12 57.31 2.16 -2 -6 12 53.64 2.64 -2 -6 12 55.92 2.55 -2 -6 11 31.37 1.93 2 -6 -11 32.61 1.56 2 6 -11 31.1 1.47 -2 6 11 33.32 1.61 -2 6 11 30.73 1.3 -2 -6 11 28.75 1.75 2 6 -10 19.45 1.14 -2 6 10 21.24 0.99 2 6 -10 20.26 1.06 -2 -6 10 21.87 1.48 -2 -6 10 19.95 1.51 -2 6 10 19.46 1.21 2 6 -9 4.43 0.55 2 6 -9 5.16 0.56 -2 -6 9 3.98 0.72 2 6 -8 52.58 2.16 2 6 -8 52.35 1.43 -2 -6 8 49.15 2.11 2 6 -8 51.38 2.01 2 6 -8 50.28 1.72 2 6 -8 50.72 1.69 2 6 -7 79.73 2.1 2 6 -7 76.94 1.64 -2 -6 7 77.64 2.5 2 6 -7 77.71 2.51 2 6 -7 80.2 2.37 2 6 -7 79.95 2.14 2 -6 -7 76.59 1.94 2 6 -6 133.82 3.14 2 6 -6 124.07 2.79 2 6 -6 128.75 2.61 2 -6 -6 124.42 2.4 -2 6 6 128.54 2.35 2 6 -6 129.3 2.03 -2 -6 6 128.9 3.11 2 6 -6 125.84 2.68 2 -6 -5 14.63 0.81 2 6 -5 15.54 0.95 2 6 -5 16.78 0.98 2 6 -5 16.41 0.94 2 6 -5 16.33 1.06 -2 6 5 16.79 0.84 -2 6 4 112.45 2.14 2 6 -4 114.72 2.56 2 6 -4 116.72 2.65 -2 -6 4 110.63 1.87 2 6 -3 0.05 0.29 -2 6 3 0.35 0.23 -2 6 3 0.19 0.11 -2 -6 3 0.08 0.2 -2 6 2 129.65 2.36 2 6 -2 128.05 2.71 2 6 -2 128.58 2.54 2 6 -1 19.72 0.98 2 -6 -1 19.41 0.76 2 6 -1 19.94 1.1 2 6 0 11.8 0.84 2 -6 0 10.59 0.64 -2 6 -1 3.11 0.45 2 6 1 3.2 0.22 2 -6 1 3.24 0.44 2 6 1 2.97 0.47 -2 6 -2 367.88 4.46 2 6 2 372.75 4.6 -2 6 -3 175.53 3.17 -2 6 -3 184.86 3.45 2 -6 3 177.07 3.32 2 6 3 177.94 3.2 -2 6 -4 138.66 2.9 2 6 4 144.46 2.91 2 -6 4 141.41 3.03 -2 6 -4 141.19 3.07 -2 -6 -5 185.59 1.75 2 6 5 182.75 3.24 -2 6 -5 193.81 3.5 2 -6 5 187.66 3.62 -2 6 -5 184.22 3.61 2 -6 5 183.21 3.79 -2 6 -5 192.77 3.88 -2 6 -6 14.17 1.12 2 -6 6 13.63 1.15 -2 6 -6 13.02 1.04 2 6 6 14.14 0.92 -2 -6 -6 13.67 0.58 2 6 6 13.05 1.04 2 -6 6 13.51 1.04 -2 6 -7 13.63 1.18 2 -6 7 12.56 1.15 2 -6 7 14.42 1.09 -2 6 -7 13.74 1.08 2 6 7 13.85 1.11 -2 -6 -7 13.76 0.66 2 6 7 13.61 0.89 2 6 8 33.7 1.39 2 -6 8 32.64 1.9 -2 6 -8 33.13 1.72 -2 -6 -8 31.54 1.12 2 6 8 33.74 1.79 2 -6 8 35.16 1.73 2 -6 9 1.25 0.53 -2 6 -9 -0.05 0.42 2 -6 9 0.39 0.34 -2 -6 -9 0.8 0.26 2 6 9 0.7 0.38 -2 6 -10 2.45 0.52 2 -6 10 3.32 0.69 2 -6 10 3.44 0.7 2 -6 10 3.94 0.65 2 6 10 3.83 0.68 2 -6 11 9.91 1.22 -2 6 -11 10.38 1.1 -2 6 -11 10.72 0.71 2 -6 11 10.86 1.31 2 -6 12 56.06 2.81 2 -6 12 50.09 2.78 -2 6 -12 49.29 2.4 -2 -6 -12 52.19 1.95 -2 6 -13 24.81 1.78 -2 -6 -13 26.14 1.47 2 -6 13 26.53 2.06 2 -6 13 24.82 2.06 -2 -6 -14 2.95 0.58 -2 6 -14 4.53 0.89 2 -6 14 3.48 0.82 2 -6 14 4.91 1 -2 6 -15 0.97 0.56 2 -6 15 2.22 0.9 2 -7 -17 16.32 1.45 2 -7 -16 4.58 0.81 -2 -7 16 4.22 0.94 -2 -7 16 5.6 1.04 2 7 -15 0.74 0.41 2 -7 -15 0.69 0.46 -2 -7 15 0.03 0.56 2 7 -14 70.65 2.55 -2 7 14 68.28 2.6 2 -7 -14 66.18 2.54 -2 7 14 73.81 2.35 -2 -7 14 72.08 3.37 -2 7 13 2 0.48 -2 7 13 1.51 0.44 -2 -7 13 0.13 0.75 -2 7 13 1.94 0.4 2 -7 -13 1.35 0.52 2 7 -13 0.58 0.39 2 7 -12 8.3 0.92 -2 -7 12 6.86 1.11 2 -7 -12 5.14 0.69 -2 7 12 6.54 0.8 -2 7 12 6.04 0.62 -2 7 11 8.05 0.68 -2 7 11 8.55 0.89 -2 -7 11 8.31 1.09 2 7 -11 8.29 0.7 2 -7 -11 7.75 0.79 2 7 -11 7.79 0.8 2 7 -11 8.44 0.76 -2 -7 10 4.15 0.85 2 7 -10 4.31 0.63 -2 7 10 4.29 0.44 2 7 -10 4.55 0.51 2 7 -10 4.85 0.6 2 7 -9 8.47 0.64 2 7 -9 8.27 0.78 -2 -7 9 9.42 1.09 2 7 -9 9.3 0.81 2 7 -9 9.27 0.96 2 7 -8 27.16 1.37 2 7 -8 26.66 1.58 2 7 -8 28.06 1.11 -2 -7 8 25.66 1.59 2 7 -8 30.24 1.62 2 7 -8 29.94 1.41 2 7 -7 6.59 0.69 2 7 -7 6.36 0.52 2 7 -7 6.44 0.74 2 -7 -7 6.69 0.64 2 7 -7 5.97 0.77 -2 7 7 6.32 0.58 -2 -7 7 6.66 0.81 2 7 -7 6.74 0.71 2 7 -6 18.86 1.11 2 7 -6 18.62 1.26 2 7 -6 17.34 1.21 2 7 -6 17.86 1.16 -2 -7 6 19.12 1.27 2 -7 -6 18.52 0.96 -2 7 6 18.12 0.92 -2 -7 5 243.16 4.21 2 7 -5 240.55 3.97 2 7 -5 253.65 4.32 -2 7 5 227.46 1.66 2 7 -5 244.97 3.81 -2 7 5 267.27 3.51 2 7 -5 246.5 4.05 -2 7 4 81.28 1.92 2 7 -4 85.33 2.4 -2 7 4 81.22 1.09 2 7 -4 84.41 2.37 -2 -7 4 81.78 1.79 -2 7 3 143.62 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0.04 0.31 -2 7 -9 0.54 0.4 2 -7 9 -0.15 0.52 2 7 9 0.21 0.22 2 -7 10 0.45 0.5 -2 7 -10 -0.36 0.46 2 -7 11 20.64 1.78 -2 7 -11 23.42 1.65 -2 -7 -12 21.38 1.21 2 -7 12 21.29 1.85 -2 7 -12 21.59 1.67 -2 7 -13 18.97 1.6 2 -7 13 17.87 1.83 -2 -7 -13 19.18 1.22 2 -7 14 5.98 1.18 -2 7 -14 6.45 1.01 -2 7 -15 28.21 2 -2 -8 16 47.04 2.99 2 -8 -16 44.82 2.22 2 8 -15 3.73 0.68 -2 -8 15 2.98 0.9 2 -8 -15 3.8 0.74 2 -8 -14 2.42 0.59 2 8 -14 1.39 0.41 -2 -8 14 1.34 0.71 -2 8 13 42.43 1.75 -2 -8 13 44.9 2.64 -2 8 13 38.38 2 -2 8 13 47.06 1.67 2 -8 -13 42.6 1.92 2 8 -13 42.17 2 2 -8 -12 13.66 1.06 -2 8 12 13.7 0.87 -2 -8 12 13.39 1.46 2 8 -12 14.71 0.99 2 8 -12 14 1.14 2 8 -12 13.99 1.02 -2 8 12 13.87 1.19 -2 8 11 3.9 0.47 -2 -8 11 3.32 0.8 2 8 -11 4.21 0.63 2 -8 -11 3.49 0.59 2 8 -11 3.84 0.65 2 8 -11 3.91 0.49 -2 8 10 58.29 1.46 2 8 -10 54.41 2.12 -2 -8 10 55.89 2.63 2 8 -10 58.12 2.09 2 8 -10 59.85 1.81 2 8 -9 5.17 0.56 -2 -8 9 4.68 0.86 2 8 -9 3.96 0.69 2 8 -9 4.41 0.63 2 8 -9 4.65 0.69 2 8 -8 75.78 2.78 -2 -8 8 67.88 2.64 2 8 -8 71.12 2.32 2 8 -8 73.38 1.85 2 8 -8 69.58 2.31 2 8 -8 70.52 2.56 2 8 -7 4.01 0.6 2 8 -7 4.74 0.7 -2 8 7 4.3 0.51 2 8 -7 3.43 0.54 -2 -8 7 4.54 0.78 2 8 -7 4.66 0.64 2 8 -6 23.02 1.44 2 8 -6 21.72 1.31 -2 -8 6 22.99 1.45 2 8 -6 22.46 1.31 2 8 -6 23.58 1.33 -2 8 6 22.18 1.06 -2 8 6 22.45 0.56 -2 8 5 8.37 0.37 -2 8 5 8.76 0.68 2 8 -5 9.35 0.88 -2 -8 5 7.92 0.85 2 8 -5 7.9 0.8 2 8 -5 8.85 0.86 2 8 -5 9.26 0.85 2 8 -4 5.61 0.67 2 8 -4 5.99 0.7 -2 8 4 5.6 0.56 -2 -8 4 5.12 0.52 -2 8 4 6.01 0.36 -2 -8 3 38.05 1.38 -2 8 3 41.49 1.46 2 8 -3 41.58 1.8 2 8 -3 39.69 1.65 -2 8 3 42.05 1.04 2 8 -2 139.25 2.97 -2 8 2 141.59 2.13 2 -8 -2 131.31 3.13 -2 8 2 139.13 2.75 2 8 -2 140.04 3.27 2 -8 -1 57.69 2.05 2 8 -1 60.22 2.18 2 8 -1 62.32 1.91 -2 8 0 0.95 0.37 2 8 0 0.74 0.33 2 -8 0 0.97 0.31 2 -8 0 1.01 0.38 2 8 0 1.04 0.3 -2 8 -1 38.51 1.73 2 8 1 40.56 1.78 2 -8 1 41.68 1.71 2 8 1 38.37 0.97 -2 8 -2 80.18 2.48 2 8 2 86.38 2.58 2 8 2 81.61 1.12 2 -8 3 -0.15 0.38 -2 8 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2.13 0.83 2 -9 -13 2.03 0.53 -2 -9 12 25.39 2.01 2 9 -12 24.99 1.44 2 -9 -12 23.82 1.38 2 9 -12 24.42 1.56 -2 9 12 23.96 1.04 -2 -9 11 35.99 2.28 2 9 -11 34.14 1.7 2 9 -11 35.7 1.49 2 9 -11 32.99 1.77 -2 9 11 37.9 1.2 2 -9 -11 33.95 1.59 -2 -9 10 70.73 3.04 2 9 -10 70.59 2.01 2 9 -10 68.57 2.43 -2 9 10 70.98 1.48 2 9 -10 72.67 2.58 -2 -9 9 19.58 1.56 2 9 -9 18.84 1.32 2 9 -9 21.26 1.38 2 9 -8 6.87 0.84 2 9 -8 8.59 0.91 -2 -9 8 7.57 0.97 2 9 -8 6.75 0.81 2 9 -7 9.76 0.97 -2 9 7 10.38 0.4 2 9 -7 10.12 0.98 -2 -9 7 10.95 1.08 -2 9 7 10.42 0.77 2 9 -7 11.78 1.11 2 9 -7 10.42 0.96 -2 9 6 14.08 0.48 -2 9 6 15.37 0.91 -2 -9 6 23.63 1.53 2 9 -6 18.69 1.34 2 9 -6 18.79 1.32 2 9 -6 16.84 1.25 2 9 -6 17.06 1.34 2 9 -5 40.82 1.9 2 9 -5 44.55 1.97 2 9 -5 42.63 1.85 -2 9 5 39.91 0.88 -2 9 5 42.81 1.5 2 9 -4 2 0.46 -2 9 4 1.89 0.38 -2 9 4 1.6 0.23 2 9 -4 1.64 0.46 2 9 -3 4.5 0.64 -2 9 3 4.64 0.4 -2 9 3 5.58 0.64 2 9 -3 4.48 0.68 2 -9 -2 138.49 3.35 -2 9 2 139.95 2.31 -2 9 2 139.86 2.93 2 9 -2 145.47 3.55 2 9 -2 140.5 3.1 2 -9 -1 6.97 0.77 2 9 -1 6.5 0.68 2 9 -1 6.77 0.79 -2 9 1 7.45 0.85 2 -9 0 58.83 2.13 -2 9 0 56.44 2.16 2 9 0 58.93 1.9 2 9 0 63.48 2.34 2 9 1 96.93 2.9 2 -9 1 89.46 2.63 -2 9 -1 86.36 2.71 2 9 1 91 1.62 2 9 2 0.17 0.12 -2 9 -2 0.14 0.36 2 9 2 0.09 0.3 -2 9 -3 0.15 0.32 2 -9 3 0.38 0.32 2 9 3 0.24 0.07 2 9 3 -0.4 0.37 -2 9 -4 16.46 1.27 2 -9 4 15.95 1.19 -2 9 -4 19.12 1.25 2 9 4 17.22 1.25 -2 9 -4 14.74 1.22 2 9 5 14.96 1.17 2 -9 5 14.06 1.21 -2 9 -5 15.08 1.26 -2 9 -5 15 1.12 -2 9 -5 14.41 1.23 2 9 6 0.11 0.32 2 -9 6 0.26 0.37 -2 9 -6 -0.29 0.31 -2 9 -6 0.01 0.39 -2 9 -7 61.68 2.35 -2 9 -7 58.22 2.49 2 9 7 57.84 2.26 2 -9 7 60.98 2.66 2 9 8 4.07 0.64 -2 9 -8 4.07 0.63 2 -9 8 3.26 0.76 -2 9 -8 3.78 0.71 -2 -9 -9 1.9 0.25 -2 9 -9 1.43 0.5 2 9 9 1.64 0.43 2 -9 9 1.81 0.63 -2 9 -9 1.56 0.44 -2 9 -10 34.81 2.09 -2 -9 -10 39.31 1.16 2 9 10 36.77 1.78 2 -9 10 37.17 2.39 -2 9 -10 39.99 2.05 2 -9 11 13.04 1.53 -2 9 -11 12.44 1.28 -2 9 -12 49.2 2.57 2 -9 12 52.7 3.01 -2 9 -13 24.48 1.88 2 -9 13 24.07 2.16 -2 9 -14 13.7 1.47 -2 9 -15 3.65 0.85 2 10 -14 1.16 0.41 -2 -10 14 0.66 0.65 2 -10 -13 -0.2 0.35 2 10 -13 -0.01 0.41 -2 -10 12 7.84 1.22 2 -10 -12 6.73 0.79 2 10 -12 5.86 0.86 -2 -10 11 8.06 1.17 2 -10 -11 7.6 0.77 2 10 -11 6.88 0.82 2 10 -11 7.45 0.92 2 10 -10 10.24 1.04 -2 -10 10 8.4 1.14 -2 10 10 10.08 0.49 2 10 -10 11.08 1.05 -2 -10 9 2.77 0.74 2 10 -9 2.47 0.56 2 10 -9 2.74 0.62 2 10 -8 49.15 2.17 -2 -10 8 46.91 2.37 2 10 -8 48.25 2.18 -2 10 8 47.66 0.84 -2 -10 7 12.4 1.22 2 10 -7 12.74 1.11 2 10 -7 12.96 1.15 -2 10 7 12.51 0.85 -2 10 7 11.54 0.42 2 10 -7 12.74 1.15 -2 10 6 135.05 1.55 2 10 -6 132.02 3.48 -2 10 6 134.99 2.75 2 10 -6 143 3.82 2 10 -6 136.55 3.62 2 10 -6 143.86 3.71 -2 10 5 0.26 0.12 2 10 -5 0.35 0.33 -2 10 5 0.72 0.32 2 10 -5 1.38 0.7 2 10 -5 0.46 0.36 -2 10 4 6.8 0.65 -2 10 4 7.08 0.48 2 10 -4 5.86 0.73 2 10 -4 8.32 0.95 -2 10 3 11 0.86 2 10 -3 11.3 0.98 -2 10 3 10.87 0.64 2 10 -3 10.26 1.04 2 -10 -2 30.61 1.7 -2 10 2 32.19 1.48 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1.3 -2 10 -14 10.83 1.36 2 11 -14 0.12 0.37 2 11 -13 1.87 0.6 -2 -11 13 1.5 0.78 -2 -11 12 20.69 1.88 2 -11 -12 20.15 1.25 2 11 -12 19.42 1.54 -2 -11 11 6.72 1.1 2 11 -11 6.61 0.92 -2 -11 10 0.19 0.47 2 11 -10 1.35 0.47 -2 -11 9 0.53 0.52 2 11 -9 0.69 0.4 -2 -11 8 23.94 1.76 2 11 -8 24.27 1.63 -2 11 7 6.76 0.32 2 11 -7 6.49 0.86 -2 11 7 7.68 0.69 2 11 -6 1.08 0.4 -2 11 6 1.23 0.19 -2 11 6 1.66 0.4 -2 11 5 164.2 3.16 2 11 -5 162.14 4.08 2 11 -5 163.54 4.02 -2 11 5 168.2 2.12 -2 -11 4 23.87 1.34 2 11 -4 26.83 1.62 -2 11 4 26.25 1.33 -2 11 4 25.62 0.94 2 -11 -3 7.46 0.99 -2 -11 3 6.16 0.73 -2 11 3 6.6 0.7 2 11 -3 5.47 0.74 2 11 -2 98.32 2.85 -2 -11 2 96.55 2.77 -2 11 2 104.44 2.75 2 -11 -2 100.76 3.18 2 11 -1 8.52 0.83 2 -11 -1 6.46 0.88 -2 11 1 8.6 0.82 -2 11 1 8.09 1.01 2 11 0 0.2 0.28 -2 11 0 0.17 0.36 2 -11 0 0.27 0.38 2 11 1 6.27 0.7 2 -11 1 6.38 0.85 -2 11 -1 7.23 0.94 2 -11 1 5.63 0.69 2 11 1 6.87 0.52 2 -11 2 0.06 0.36 2 -11 2 -0.06 0.33 -2 11 -2 0.03 0.34 2 -11 3 13.04 1.12 2 11 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8 8.49 0.89 4 -3 8 10.15 1.05 4 3 8 9.71 1 4 -3 9 120.19 3.65 4 3 9 121.31 3.49 4 -3 9 122.6 3.42 -4 3 -9 116.78 3.44 4 -3 10 77.57 3.06 -4 3 -10 74.62 2.87 -4 3 -11 43.37 2.25 4 -3 11 45.27 2.46 4 -3 12 0.53 0.49 4 -3 12 -0.35 0.45 -4 3 -12 0.07 0.45 4 -3 13 0.34 0.6 -4 3 -13 0.09 0.44 4 -3 13 -0.06 0.46 4 -3 14 0.15 0.55 4 -3 14 1.1 0.62 -4 3 -14 -0.14 0.47 -4 3 -15 31.43 2.19 -4 3 -16 0.74 0.54 4 3 16 0.47 0.58 4 -4 -20 1.21 0.64 4 -4 -19 0.98 0.62 -4 -4 19 -0.44 0.67 -4 -4 18 0.58 0.53 4 -4 -18 2.85 0.75 -4 -4 18 1.63 0.72 -4 -4 17 3.83 0.87 -4 -4 17 3.64 0.88 -4 4 17 4.24 0.72 4 -4 -17 4 0.85 -4 -4 16 4.54 0.93 -4 4 16 3.79 0.65 -4 -4 16 4.98 0.9 4 -4 -16 3.56 0.8 -4 4 15 14.24 0.97 4 -4 -15 12.25 1.29 -4 -4 15 13.55 1.43 -4 4 15 12.59 1.05 -4 -4 15 12.39 1.27 4 4 -15 13.62 0.83 -4 -4 14 79.42 3.19 4 -4 -14 75.69 2.83 -4 4 14 82.27 2.5 -4 -4 14 80.5 3.02 4 4 -14 81.22 1.98 -4 4 14 80.72 2.13 -4 4 13 4.44 0.56 -4 -4 13 2.9 0.82 4 4 -13 2.86 0.41 4 -4 -13 3.42 0.69 -4 4 13 2.74 0.53 -4 -4 13 3.28 0.76 4 4 -12 42.24 1.34 -4 -4 12 43.27 2.17 -4 4 12 42.65 1.58 -4 -4 12 41.24 1.97 -4 4 12 39.66 1.42 4 -4 -12 41.74 1.95 -4 4 11 16.65 0.9 -4 -4 11 16.62 1.2 -4 -4 11 17.41 1.37 -4 4 11 16.94 0.93 4 -4 -11 17.29 1.24 4 4 -11 17.15 1.32 4 4 -11 16.3 0.81 4 -4 -10 25.97 1.4 -4 -4 10 25.45 1.56 -4 4 10 24.67 1.01 4 4 -10 24.82 0.95 -4 -4 10 24.92 1.36 4 4 -10 24.41 1.5 4 4 -9 17.36 0.77 -4 -4 9 17.77 1.26 -4 4 9 17.27 0.75 4 4 -9 17.03 1.19 -4 -4 9 16.69 1.06 -4 4 8 88.01 1.44 -4 -4 8 82.76 2.15 4 4 -8 87.45 2.55 -4 -4 8 83.76 2.52 4 4 -8 86.34 1.66 -4 -4 8 84.65 2.04 4 4 -7 0.15 0.3 4 4 -7 0.09 0.18 -4 4 7 0.22 0.27 -4 -4 7 -0.14 0.25 -4 -4 7 0.12 0.24 -4 4 6 1.84 0.41 4 4 -6 1.19 0.31 4 4 -6 1.39 0.26 -4 -4 6 1.39 0.31 -4 4 5 70.81 1.61 4 -4 -5 69.9 1.91 4 4 -5 72.96 1.59 4 4 -5 74.58 2.06 -4 4 5 73.89 1.91 -4 -4 5 74.06 1.93 4 -4 -4 173.16 2.96 -4 4 4 181.82 2.59 -4 4 4 187.88 3 4 4 -4 183.54 3.11 -4 -4 4 181.73 2.98 4 4 -4 183.93 2.34 -4 4 3 278.67 3.38 4 -4 -3 281.7 3.74 -4 4 3 295.36 3.74 -4 4 2 73.38 1.79 -4 4 2 75.59 1.92 -4 4 2 79.94 1.97 4 4 -2 79.55 1.4 4 -4 -2 79.17 1.81 4 -4 -1 38.05 1.33 -4 4 1 36.96 1.37 4 4 -1 37.01 0.84 -4 4 0 0.92 0.31 -4 -4 0 1.57 0.37 4 -4 0 1.24 0.28 4 4 0 1.54 0.17 -4 -4 -1 0.33 0.31 4 -4 1 1.15 0.39 -4 4 -1 0.51 0.32 -4 4 -1 0.39 0.29 4 4 1 0.14 0.27 -4 -4 -2 6.83 0.29 4 4 2 6.94 0.7 4 -4 2 6.86 0.67 -4 -4 -2 7.98 0.68 -4 -4 -3 143.7 2.68 4 4 3 144.46 3.15 -4 4 -3 146.88 3.1 4 -4 3 152.68 3.14 -4 4 -4 10.3 0.87 4 -4 4 10.24 0.85 -4 4 -4 9.79 0.88 4 4 4 12.26 0.98 -4 -4 -4 9.84 0.72 4 -4 5 13.07 0.98 4 4 5 14.41 1.09 4 -4 5 10.33 0.93 -4 4 -5 13.15 1.02 4 4 6 9.78 0.95 4 -4 6 9.5 0.95 -4 4 -6 8.57 0.89 4 -4 6 10.65 0.95 4 -4 7 50.99 2.18 -4 4 -7 49.57 2.15 4 -4 7 52.04 2.13 4 4 7 61.91 2.39 4 4 8 5.06 0.75 -4 4 -8 5.11 0.78 4 -4 8 4.06 0.66 4 -4 8 3.99 0.76 4 -4 9 21.05 1.47 4 4 9 16.53 1.35 -4 4 -9 19.62 1.47 4 -4 9 21.28 1.62 -4 4 -10 6.37 0.95 4 -4 10 6.19 0.96 4 -4 11 37.3 2.27 4 -4 11 38.75 2.41 -4 4 -11 36.03 2.11 -4 4 -12 12.53 1.31 4 -4 12 13.13 1.55 4 -4 12 12.45 1.45 4 -4 13 -0.13 0.56 4 -4 13 0.76 0.6 -4 4 -13 1.18 0.59 4 -4 14 5.68 1.15 4 -4 14 6.37 1.09 -4 4 -14 5.54 1 -4 4 -15 1.71 0.64 4 -5 -20 9.13 1.27 4 -5 -19 15.93 1.56 -4 -5 18 4.63 1.07 4 -5 -18 3.71 0.82 -4 -5 18 4.82 1 -4 -5 17 0.28 0.55 -4 -5 17 0.48 0.47 4 -5 -17 0.04 0.48 -4 -5 16 0.54 0.6 -4 5 16 0.13 0.37 -4 -5 16 -0.71 0.59 4 -5 -16 0.23 0.48 -4 -5 15 8.18 1.04 -4 5 15 8.48 0.84 -4 -5 15 8.41 1.15 -4 5 15 8.91 0.8 4 -5 -15 8.85 1.07 4 5 -15 9.38 0.76 -4 5 14 0.71 0.38 4 5 -14 0.3 0.24 -4 -5 14 -0.04 0.54 -4 5 14 0.14 0.29 -4 -5 14 0.42 0.4 4 -5 -14 0.43 0.42 4 5 -13 139.12 2.73 -4 -5 13 143.34 4.2 -4 5 13 146.73 2.96 -4 5 13 137.44 2.92 -4 -5 13 139.98 3.84 4 -5 -13 135.55 3.64 4 -5 -12 2.84 0.65 -4 -5 12 2.63 0.61 -4 -5 12 2.91 0.77 -4 5 12 2.44 0.42 -4 5 12 1.93 0.37 4 5 -12 2.34 0.39 4 -5 -11 66.48 2.34 -4 5 11 71.3 1.73 4 5 -11 71.58 1.81 -4 -5 11 73.52 2.77 -4 -5 11 69.5 2.46 4 5 -11 73.92 2.75 -4 5 11 65.48 1.92 4 -5 -10 2.95 0.56 -4 5 10 2.99 0.34 4 5 -10 4.07 0.71 4 5 -10 2.96 0.41 -4 -5 10 2.84 0.61 -4 -5 10 3.97 0.66 -4 5 9 0.54 0.17 4 5 -9 0.38 0.13 4 5 -9 0.71 0.28 -4 -5 9 0.42 0.37 -4 -5 9 0.7 0.37 4 -5 -9 0.45 0.3 4 5 -9 0.03 0.33 -4 -5 8 64.75 2.28 4 5 -8 67.72 1.67 4 5 -8 67.48 2.32 -4 5 8 63.69 1.99 4 5 -7 85.17 2.51 4 5 -7 90.3 1.89 4 5 -7 84.93 2.15 -4 5 7 92.23 2.29 4 5 -6 0.26 0.21 4 5 -6 -0.03 0.3 -4 5 5 144.68 2.78 4 5 -5 150.53 2.48 4 5 -5 147.73 3.06 -4 -5 5 145.78 1.34 -4 5 5 139.91 2.52 4 5 -5 146.11 2.84 4 5 -4 8.14 0.72 -4 5 4 8.19 0.64 4 5 -4 8.1 0.68 -4 5 4 7.4 0.67 -4 5 3 16.11 0.9 -4 5 3 16.02 0.94 4 5 -3 16.54 0.97 4 5 -2 2.12 0.4 -4 5 2 2.81 0.45 -4 5 1 27.73 1.28 4 5 -1 27.08 0.72 4 -5 -1 26.16 1.19 4 5 -1 28.62 1.27 4 -5 0 124.86 2.63 4 5 0 118.28 1.14 4 5 0 122.25 2.63 -4 -5 0 129.29 2.73 -4 5 0 121.25 2.66 -4 5 -1 1.82 0.39 4 -5 1 1.74 0.39 -4 -5 -1 2.24 0.49 4 5 1 1.46 0.37 -4 5 -2 161.86 3.23 4 -5 2 162.6 3.22 4 5 2 163.59 3.35 4 -5 3 60.14 2.06 -4 5 -3 54.19 1.98 -4 5 -3 54.97 1.96 4 5 3 56.47 2.06 4 5 4 118.62 3.1 -4 5 -4 118.35 3.01 4 -5 4 120.76 3 -4 5 -4 119.4 3.02 -4 5 -5 7.33 0.84 4 -5 5 7.38 0.8 4 5 5 8.56 0.86 -4 5 -5 8.25 0.87 -4 5 -6 41.9 1.96 4 5 6 41.23 1.94 4 -5 6 43.83 1.94 -4 5 -7 0.5 0.38 4 -5 7 0.67 0.36 4 5 7 1.58 0.48 4 -5 7 0.35 0.36 4 -5 8 5.37 0.77 -4 5 -8 4.4 0.73 4 5 8 6.5 0.86 4 -5 8 5.14 0.82 -4 5 -9 30.53 1.86 4 -5 9 34.03 2.12 4 -5 9 33.44 2.04 -4 5 -10 6.84 0.95 4 -5 10 6.6 1.1 4 -5 10 8.3 1.11 4 -5 11 79.34 3.47 -4 5 -11 75.33 3.06 4 -5 11 78.31 3.31 -4 5 -12 9.69 1.22 4 -5 12 7.44 1.14 4 -5 12 9.65 1.34 -4 5 -13 4.23 0.89 4 -5 13 4.4 1.01 4 -5 13 3.83 0.89 -4 5 -14 22.99 1.88 4 -5 14 24.01 2.17 4 -5 14 28.28 2.28 -4 5 -15 14.52 1.53 4 -6 -19 25.56 1.96 -4 -6 18 -0.3 0.66 -4 -6 18 1.65 0.69 4 -6 -18 1.84 0.75 -4 -6 17 2.75 0.81 4 -6 -17 2.93 0.78 -4 -6 17 2.79 0.78 -4 -6 16 65.35 3.1 -4 -6 16 68.31 3.34 4 -6 -16 68 2.87 -4 -6 15 2.25 0.7 -4 6 15 1.55 0.43 4 -6 -15 1.76 0.59 4 6 -15 1.91 0.38 -4 -6 15 2.14 0.76 -4 6 15 1.19 0.38 4 6 -14 1.02 0.33 -4 6 14 1.05 0.34 -4 6 14 1.52 0.42 -4 -6 14 0.4 0.46 -4 -6 14 1.34 0.58 4 -6 -14 1.28 0.51 4 6 -13 13.78 0.93 -4 -6 13 15.16 1.44 -4 6 13 13.06 0.84 -4 6 13 13.6 1.01 4 -6 -13 13.54 1.21 -4 -6 13 13.54 1.26 4 -6 -12 26.26 1.56 -4 -6 12 30.16 1.74 -4 -6 12 28.11 1.87 -4 6 12 31.6 1.18 -4 6 12 27.87 1.4 4 6 -12 28.73 1.3 4 -6 -11 41.26 1.88 4 6 -11 41.25 1.15 -4 6 11 40.02 1.18 -4 -6 11 41.8 2.2 4 6 -11 41.11 1.51 4 6 -10 12.19 0.56 4 6 -10 12.37 1.14 -4 -6 10 10.81 1.13 4 -6 -10 11.39 0.98 4 6 -10 12.69 0.86 -4 6 10 12.94 0.58 -4 -6 9 83.15 2.81 4 6 -9 83.64 2.82 4 -6 -9 77.47 2.37 4 6 -9 84.14 2.08 4 6 -8 6.8 0.72 -4 -6 8 5.16 0.73 4 6 -8 8.26 0.89 -4 6 8 6.55 0.67 4 6 -8 5.95 0.58 4 6 -7 35.1 1.7 4 6 -7 33.64 1.31 4 6 -7 35.8 1.46 -4 6 7 34.09 1.44 4 6 -7 32.56 1.46 4 6 -6 49 1.91 4 6 -6 47.85 1.61 -4 6 6 47.5 1.68 4 6 -6 46.9 1.73 4 6 -5 94.09 2.16 4 6 -5 91.2 2.56 4 6 -5 93.12 2.45 -4 -6 5 93.38 1.38 -4 6 5 92.06 2.3 4 6 -4 0.72 0.32 -4 6 4 1.88 0.46 4 6 -4 1.46 0.37 4 -6 -3 126.35 1.54 -4 6 3 125.12 2.71 4 6 -3 125.03 2.83 -4 6 2 9.32 0.77 4 -6 -2 8.54 0.52 4 6 -2 8.55 0.77 -4 6 1 0.66 0.27 4 -6 -1 0.95 0.24 4 6 -1 1.58 0.23 4 6 -1 0.72 0.3 4 -6 0 5.96 0.54 4 6 0 6.27 0.26 -4 6 0 7.18 0.72 4 -6 0 7.45 0.72 4 6 0 7.17 0.67 -4 6 -1 12.23 0.93 4 -6 1 13.12 0.95 4 6 1 13.6 0.93 -4 6 -2 0.67 0.24 -4 6 -2 0.54 0.3 4 -6 2 0.86 0.33 -4 6 -2 1.23 0.42 4 6 2 1.57 0.4 -4 6 -3 25.04 1.38 4 -6 3 26.89 1.43 4 6 3 23.94 1.4 -4 6 -3 25.65 1.45 4 6 3 25.56 1.3 -4 6 -3 24.12 1.38 4 -6 4 65.02 2.28 -4 6 -4 66.25 2.34 -4 6 -4 68.33 2.38 4 6 4 68.51 2.44 4 -6 5 3.38 0.68 4 6 5 3.53 0.64 4 -6 5 3.79 0.63 -4 6 -5 3.07 0.62 -4 -6 -5 2.71 0.19 -4 6 -5 3.75 0.61 4 -6 6 16.05 1.2 -4 6 -6 14.53 1.23 4 -6 6 14.28 1.24 4 6 6 15.07 1.23 -4 -6 -6 13.98 0.55 -4 6 -6 14.69 1.23 4 -6 7 24.61 1.56 4 -6 7 22.45 1.63 -4 6 -7 24.7 1.61 4 6 7 25.32 1.62 -4 -6 -7 23.34 0.83 -4 6 -8 65.59 2.67 4 -6 8 67.27 2.87 -4 -6 -8 64.67 1.57 4 -6 8 67.29 2.64 -4 6 -9 11.55 1.18 4 -6 9 13.76 1.43 -4 -6 -9 12.37 0.77 -4 6 -10 55.37 2.64 4 -6 10 56.9 2.88 -4 6 -11 9.42 1.13 4 -6 11 11.45 1.41 4 -6 11 10.43 1.31 -4 -6 -12 22.49 1.28 4 -6 12 25.63 2.06 4 -6 12 24.59 2.08 -4 6 -12 22.96 1.83 4 -6 13 9.36 1.37 -4 6 -13 10.43 1.3 4 -6 13 7.25 1.15 -4 6 -14 3.99 0.91 -4 6 -15 13.51 1.52 4 -7 -19 5.26 0.96 4 -7 -18 -0.04 0.49 -4 -7 17 1.71 0.76 4 -7 -17 1.79 0.69 -4 -7 16 7.73 1.27 4 -7 -16 6.04 0.93 4 7 -15 52.4 1.99 -4 -7 15 63.04 3.17 4 -7 -15 51.81 2.41 4 7 -14 76.41 2.35 -4 -7 14 76.62 3.39 -4 7 14 78.99 2.03 4 -7 -14 74.52 2.8 -4 7 14 74 2.47 -4 -7 13 73.08 3.18 -4 7 13 71.53 1.75 4 7 -13 71.09 2.22 4 -7 -13 67.78 2.59 -4 7 13 68.28 2.35 4 7 -13 76.02 1.79 4 7 -12 57.59 1.45 -4 -7 12 53.63 2.63 -4 7 12 56.71 1.39 4 7 -12 52.77 1.88 4 -7 -12 52.48 2.2 4 7 -11 8.46 0.53 -4 7 11 8.49 0.47 -4 -7 11 8.41 1.07 4 7 -11 8.94 0.79 4 -7 -11 7.83 0.85 4 -7 -10 77.64 2.47 -4 -7 10 79.41 2.93 4 7 -10 82.37 2.29 4 7 -9 1.72 0.43 4 7 -9 1.73 0.38 4 -7 -9 2.01 0.46 -4 7 9 2.4 0.47 -4 -7 9 1.62 0.54 4 7 -9 1.71 0.5 4 7 -8 0.62 0.33 -4 7 8 -0.05 0.31 4 7 -8 0.52 0.41 4 7 -8 0.47 0.27 4 7 -8 -0.1 0.29 4 7 -7 48.74 2.06 4 7 -7 48.37 1.8 4 7 -7 45.93 1.66 -4 7 7 46.72 1.72 4 7 -7 44.73 1.81 4 7 -6 61.37 1.93 4 7 -6 60.37 2.23 4 7 -6 60.75 2.08 -4 7 6 56.47 1.87 -4 -7 5 1.43 0.23 4 7 -5 1.49 0.38 -4 7 5 1.47 0.36 4 7 -5 1.49 0.38 -4 7 4 236.51 3.83 4 7 -4 224.87 4.04 4 7 -4 247.03 4.23 4 -7 -3 91.08 1.41 4 7 -3 92.11 2.5 -4 7 3 92.75 2.47 -4 7 3 90.26 2.39 4 7 -3 91.66 2.59 4 -7 -2 77.92 2.36 -4 7 2 80.49 2.34 4 7 -2 76.15 2.37 4 -7 -2 73.31 1.54 -4 7 2 76.76 2.26 4 -7 -1 31.55 1.56 -4 7 1 33.61 1.56 4 -7 -1 29.92 1.13 4 7 -1 33.33 1.56 4 7 0 170.45 3.55 -4 7 0 145.54 3.27 -4 7 0 177.17 3.57 4 -7 0 167.83 2.9 4 7 0 158.94 1.42 -4 7 -1 20.52 1.26 -4 7 -1 20.52 1.28 4 7 1 20.46 1.25 4 -7 2 211.58 4.04 -4 7 -2 211 4.05 -4 7 -2 202.71 4.01 4 7 2 203.07 3.87 -4 7 -2 202.42 3.94 -4 7 -3 0.07 0.67 -4 7 -3 1.68 0.51 -4 7 -3 1.45 0.62 4 -7 3 0.28 0.42 4 -7 3 0.66 0.43 4 7 3 0.12 0.26 -4 7 -4 125.94 3.34 4 -7 4 119.23 3.2 4 -7 4 118.28 3.19 4 7 4 119.46 3.35 -4 7 -4 118.74 3.16 -4 7 -4 120.58 3.28 4 7 4 120.46 2.97 -4 7 -5 7.61 0.87 -4 7 -5 8.36 0.89 4 -7 5 7.68 0.93 4 7 5 8.4 0.94 4 -7 5 7.46 0.86 -4 7 -5 7.26 0.87 4 7 5 8.25 0.82 -4 7 -6 12.93 1.18 4 7 6 14.47 1.25 4 -7 6 14.11 1.18 -4 7 -6 11.99 1.15 4 -7 6 12.92 1.2 -4 -7 -7 0.81 0.15 -4 7 -7 1.08 0.54 4 -7 7 0.25 0.42 -4 7 -8 13.65 1.27 -4 -7 -8 12.7 0.61 4 -7 8 13.17 1.36 -4 7 -9 2.18 0.63 -4 -7 -9 2.96 0.35 4 -7 9 2.68 0.76 4 -7 10 1.31 0.63 -4 7 -10 1.09 0.58 -4 -7 -10 1.67 0.33 -4 7 -11 17.74 1.6 4 -7 11 17.06 1.71 -4 7 -12 0.2 0.47 4 -7 12 0.44 0.51 -4 7 -13 1.33 0.62 4 -7 13 0.63 0.69 -4 7 -14 1.23 0.68 -4 7 -15 1.09 0.6 4 -8 -17 -0.49 0.51 -4 -8 16 3.07 0.85 4 -8 -16 4.07 0.82 4 -8 -15 3.9 0.73 -4 -8 15 3.87 0.91 4 8 -15 3.59 0.59 -4 -8 14 19.97 1.81 4 8 -14 17.75 1.23 -4 8 14 19.53 1.37 4 -8 -14 18.55 1.42 -4 8 13 17.83 0.76 4 8 -13 18.5 1.22 -4 -8 13 17.71 1.65 -4 8 13 16.99 1.27 4 -8 -13 16.98 1.34 4 8 -12 41.24 1.78 -4 8 12 40.76 0.94 -4 -8 12 43.46 2.45 4 -8 -12 42.63 1.99 -4 -8 11 13.48 1.34 4 -8 -11 12.36 1.06 4 8 -11 13.84 1.05 -4 -8 10 120.79 3.76 4 -8 -10 114.52 3.04 4 8 -10 118.02 2.92 -4 8 9 7.24 0.75 4 8 -9 7.3 0.84 4 -8 -9 7.04 0.79 4 8 -9 6.85 0.74 4 8 -9 7.54 0.82 4 8 -8 9.88 0.93 4 8 -8 11.17 0.98 4 8 -8 11.37 0.92 4 -8 -8 10.45 0.91 4 8 -8 11.39 1.09 -4 8 8 11.31 0.9 4 8 -7 8.55 0.93 -4 8 7 7.46 0.71 4 8 -7 8.19 0.8 4 8 -7 7.69 0.78 4 8 -7 8.27 0.85 4 8 -6 3.79 0.61 4 8 -6 5.2 0.64 4 8 -6 5.38 0.68 -4 8 6 4.44 0.6 -4 -8 5 2.04 0.31 4 8 -5 2.06 0.5 -4 8 5 2.55 0.49 4 8 -5 3.06 0.58 -4 8 4 2.11 0.46 4 8 -4 1.89 0.45 4 -8 -4 0.66 0.46 -4 8 4 2.08 0.48 4 8 -4 1.52 0.43 4 -8 -3 -0.11 0.39 4 -8 -3 0.48 0.18 4 8 -3 0.68 0.29 4 8 -3 0.47 0.3 -4 8 3 0.8 0.44 -4 8 3 0.53 0.28 -4 8 2 3.95 0.59 4 -8 -2 5.49 0.75 -4 8 2 5.47 0.68 4 -8 -2 4.12 0.41 4 8 -2 5.78 0.75 4 -8 -1 1.77 0.5 4 -8 -1 0.75 0.25 -4 8 1 0.9 0.4 4 8 -1 0.86 0.35 -4 8 0 12.82 1.08 4 -8 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7.65 0.91 4 10 -11 8.35 0.93 4 10 -10 54.43 2.27 4 10 -10 54.49 2.35 4 -10 -10 55.62 2.17 4 10 -9 0.5 0.36 -4 10 9 0.38 0.32 4 10 -9 1.09 0.46 4 10 -8 5.54 0.76 4 10 -8 5.63 0.81 4 10 -8 6.06 0.81 -4 10 8 6.18 0.69 -4 10 7 1.14 0.4 4 10 -7 1.15 0.37 4 10 -7 0.3 0.42 4 10 -7 1.66 0.49 4 10 -6 14.52 1.15 4 10 -6 14.11 1.22 4 10 -6 14.96 1.26 -4 10 6 14.12 1.05 4 -10 -5 31.74 1.84 4 10 -5 34.12 1.82 -4 10 5 34.16 1.82 -4 10 5 34.07 1.61 4 10 -5 33.61 1.86 4 -10 -4 23.3 1.61 4 10 -4 23.92 1.51 -4 10 4 25.23 1.42 -4 10 4 24.6 1.55 4 10 -4 26.06 1.64 4 10 -3 194.12 4.15 -4 10 3 185.78 4.21 -4 10 3 189.82 3.92 4 -10 -3 181.95 4.29 4 10 -3 191.66 4.4 4 -10 -2 44.13 2.1 4 10 -2 42.47 2.1 4 10 -2 41.48 1.89 -4 10 2 42.85 2.04 4 -10 -2 36.75 1.28 -4 10 2 39.36 1.85 4 -10 -1 46.15 2.15 -4 10 1 44.63 2.09 -4 10 1 44.43 2.02 4 10 -1 42.19 1.87 4 10 -1 47.6 2.22 4 -10 0 34.34 1.84 -4 10 0 34.44 1.89 4 10 0 37.18 1.99 -4 10 -1 13.54 1.25 4 -10 1 11.49 0.95 4 10 1 13.58 1.22 -4 10 -2 -0.22 0.35 4 -10 2 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1.29 0.55 -5 5 16 7.63 0.81 -5 -5 16 5.47 0.98 5 -5 -16 6.57 0.99 -5 -5 16 6.07 0.99 -5 -5 15 41.08 2.24 5 -5 -15 42.7 2.25 -5 -5 15 40.91 2.42 -5 5 15 43.42 1.74 5 5 -15 40.29 1.35 -5 5 15 42.95 1.6 5 5 -14 13.42 0.78 -5 -5 14 11.68 1.21 -5 -5 14 13.63 1.41 -5 5 14 13.61 0.93 5 -5 -14 14.02 1.29 -5 5 14 13.11 0.87 -5 -5 13 0.14 0.39 5 5 -13 -0.05 0.21 -5 -5 13 -0.03 0.56 -5 5 13 -0.09 0.24 5 -5 -13 -0.02 0.4 -5 5 13 0.13 0.22 -5 5 12 0.38 0.22 -5 -5 12 0.28 0.54 -5 5 12 0.32 0.21 5 5 -12 0.37 0.23 5 -5 -12 0.38 0.4 5 5 -11 41.19 0.89 5 5 -11 44.17 2.13 -5 -5 11 41.75 1.84 5 5 -11 42.91 1.33 -5 -5 11 43.08 2.13 5 -5 -11 41.5 1.9 -5 -5 10 21.72 1.28 -5 -5 10 21.94 1.49 5 -5 -10 20.03 1.31 5 5 -10 24.38 1.54 5 5 -10 22.18 0.96 5 5 -9 28.7 1.07 5 5 -9 28.23 1.59 -5 5 9 27.46 1.42 5 -5 -9 27.41 1.53 -5 5 8 126.36 2.89 5 5 -8 129.61 3.25 5 -5 -8 127.78 3 5 5 -8 132.82 2.25 5 5 -7 0.04 0.31 5 5 -7 -0.05 0.26 -5 5 7 -0.02 0.27 -5 5 7 -0.16 0.22 5 5 -6 6.31 0.54 5 5 -6 5.58 0.68 -5 5 6 5.52 0.54 -5 5 6 5.7 0.64 5 -5 -5 10.27 0.9 -5 5 5 11.48 0.77 5 5 -5 11.57 0.91 5 5 -5 11.39 0.67 -5 5 5 10.94 0.85 -5 5 4 752.61 6.75 -5 5 3 77.47 2.17 5 5 -3 75.1 1.62 -5 5 2 69.07 2.09 -5 5 2 70.02 2.12 5 -5 -2 72.07 1.99 5 5 -2 71.71 1.41 5 5 -1 154.37 1.8 -5 5 1 156.59 3.18 5 -5 -1 155.8 3.04 5 -5 0 14.77 0.98 -5 5 0 14.74 1 -5 -5 0 14.92 1.01 -5 5 -1 21.93 1.26 5 5 1 22.2 1.26 -5 -5 -1 19.2 1.14 5 -5 1 20.72 1.21 5 -5 2 36.06 1.63 -5 5 -2 33.43 1.59 5 5 2 35.77 1.66 -5 5 -2 35.25 1.57 -5 -5 -2 35.69 1.53 -5 5 -3 181.58 3.68 -5 5 -3 173.4 3.71 -5 -5 -3 186.4 3.4 5 5 3 187.63 3.91 -5 -5 -3 169.21 1.52 5 -5 3 184.89 3.75 -5 5 -4 9.71 0.91 5 -5 4 10.26 0.92 -5 5 -4 9.28 0.94 5 5 4 8.72 0.9 -5 -5 -4 8.85 0.44 -5 5 -5 49.03 2.15 5 5 5 50.99 2.21 5 -5 5 52.67 2.16 -5 5 -6 77.2 2.76 5 5 6 76.64 2.75 5 -5 6 78.81 2.74 -5 5 -7 -0.23 0.53 5 -5 7 0.66 0.46 5 -5 7 -0.68 0.58 5 5 7 0.4 0.4 -5 5 -8 29.66 1.86 5 -5 8 30.83 1.9 -5 5 -9 -0.01 0.48 5 -5 9 0.04 0.53 -5 5 -10 10.16 1.18 5 -5 10 12.71 1.38 5 -5 10 9.34 1.24 -5 5 -11 0.58 0.49 5 -5 11 1.74 0.76 5 -5 11 2.71 0.8 5 -5 12 -0.49 0.64 5 -5 12 1.32 0.7 -5 5 -12 0.24 0.53 5 -5 13 2.71 0.95 5 -5 13 1.23 0.68 -5 5 -13 1.85 0.73 -5 5 -14 0.81 0.71 -5 5 -15 10.48 1.4 5 -6 -20 18.09 1.78 5 -6 -19 0.16 0.49 -5 -6 18 2.68 0.91 5 -6 -18 2.38 0.73 -5 -6 18 1.64 0.67 -5 -6 17 1.2 0.73 -5 -6 17 0.68 0.53 5 -6 -17 0.66 0.54 5 -6 -16 4.27 0.83 -5 -6 16 4.59 0.96 -5 -6 16 3.51 0.77 5 6 -15 49.79 1.66 -5 -6 15 52.08 2.81 5 -6 -15 46.79 2.34 -5 6 15 49.08 1.73 -5 6 15 47.65 1.79 -5 -6 15 51.51 2.58 -5 6 14 19.76 1.04 -5 -6 14 18.27 1.62 5 6 -14 20.49 1.07 -5 6 14 20.26 1.17 5 -6 -14 18.83 1.46 -5 -6 14 19.94 1.52 5 6 -13 28.95 0.93 -5 -6 13 29.79 1.76 -5 6 13 28.4 1.12 5 6 -13 28 1.21 -5 6 13 26.99 1.33 5 -6 -13 27.23 1.69 -5 -6 13 25.53 1.84 5 6 -12 44.4 0.99 -5 -6 12 44.96 2.32 5 6 -12 46.53 1.54 5 -6 -12 44.68 2.07 -5 -6 11 82.47 3 5 6 -11 84.33 2.07 5 -6 -11 77.48 2.62 5 6 -10 3.2 0.48 5 6 -10 3.4 0.62 5 -6 -10 3.55 0.63 -5 6 9 0.27 0.25 5 6 -9 -0.19 0.25 5 -6 -9 0.13 0.37 5 6 -9 -0.2 0.4 5 -6 -8 14.75 1.06 5 6 -8 15.78 1.18 5 6 -8 14.54 0.87 -5 6 8 13.72 0.99 5 6 -8 12.95 0.91 5 6 -7 73.22 2.01 5 6 -7 72.32 2.47 -5 6 7 70.2 2.19 5 6 -6 258.6 4.53 -5 6 6 285.34 4.32 5 6 -6 262.08 3.6 5 -6 -5 1093.71 8.93 -5 6 5 1149 8.61 -5 -6 5 1145.2 8.93 5 6 -5 1166.75 9.25 -5 6 4 25.68 1.31 -5 -6 4 28.2 1.44 5 -6 -4 27.36 0.68 5 6 -3 94.18 2.56 -5 6 3 92.76 2.48 5 6 -2 16.92 1.1 -5 6 2 16.15 1.08 -5 6 2 17.36 1.11 5 6 -2 17.06 0.7 -5 6 1 10.79 0.91 5 -6 -1 10.88 0.86 5 6 -1 9.81 0.46 -5 6 1 10.96 0.92 -5 -6 1 10.49 0.93 -5 6 0 5.11 0.66 5 -6 0 6.04 0.69 -5 -6 0 5.7 0.69 5 6 0 5.17 0.25 -5 6 0 3.56 0.56 -5 6 -1 74.63 2.3 5 -6 1 73.77 2.33 -5 6 -1 69.03 2.29 -5 6 -1 71.41 2.33 -5 6 -2 2.45 0.5 -5 6 -2 2.31 0.51 5 6 2 1.59 0.41 5 -6 2 2 0.48 -5 6 -2 2.49 0.52 5 -6 3 -0.13 0.29 5 6 3 -0.02 0.34 -5 6 -3 0.12 0.28 -5 6 -3 0.15 0.32 -5 6 -3 0.29 0.46 5 -6 4 5.12 0.74 -5 6 -4 3.8 0.68 5 6 4 4.73 0.69 -5 6 -4 4.82 0.73 -5 6 -5 30.41 1.72 -5 6 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2.31 0.48 5 -8 -11 2.79 0.6 5 8 -10 21.34 1.22 5 -8 -10 19.79 1.36 -5 8 10 20.17 1.3 5 8 -9 183.21 3.58 5 8 -9 187.83 3.95 -5 8 9 179.5 3.75 5 -8 -9 186.56 3.94 5 8 -8 26.56 1.5 5 -8 -8 25.22 1.46 5 8 -8 25.63 1.39 5 8 -8 26.09 1.64 5 8 -8 26.53 1.36 -5 8 8 26.63 1.43 5 8 -7 0.38 0.36 5 -8 -7 -0.17 0.35 5 8 -7 0.52 0.29 -5 8 7 0.22 0.32 -5 8 7 -0.08 0.32 5 8 -7 0.02 0.22 -5 -8 6 13.51 0.64 -5 8 6 13.62 1.03 5 -8 -6 14.84 1.21 5 8 -6 14.3 1.17 -5 8 6 14.55 1.07 5 8 -6 14.33 1.12 5 8 -6 14.71 0.98 -5 -8 5 27.15 0.99 5 8 -5 27.6 1.56 -5 8 5 25.53 1.39 5 8 -5 27.52 1.54 -5 8 5 27.63 1.44 5 -8 -5 26.53 1.58 -5 8 4 2.31 0.5 5 -8 -4 2.19 0.59 5 -8 -4 2.42 0.23 5 8 -4 2.79 0.54 -5 8 4 2.06 0.51 5 8 -4 2.94 0.54 5 -8 -3 102.42 2.98 -5 8 3 100.09 2.8 5 -8 -3 103.23 1.77 5 8 -3 109.63 3.05 -5 8 3 108.12 2.9 5 -8 -2 33.89 1.75 -5 8 2 33.53 1.68 5 -8 -2 32.15 1.16 -5 8 2 33.22 1.65 5 8 -2 37.96 1.8 5 -8 -1 10.03 0.98 5 -8 -1 10.41 0.75 5 8 -1 11.3 0.51 5 8 -1 11.1 0.99 -5 8 1 9.93 0.95 -5 8 0 9.54 0.93 -5 8 0 9.47 0.93 5 8 0 8.84 0.92 -5 8 -1 62.06 2.36 5 -8 1 60.63 2.05 -5 8 -1 60.85 2.38 5 8 1 58.59 2.26 -5 8 -2 16 1.23 -5 8 -2 14.67 1.22 -5 8 -2 17.14 1.28 5 -8 2 15.67 1.16 5 -8 2 17.48 1.28 5 8 2 15.5 1.19 5 8 3 76.78 2.6 -5 8 -3 77.98 2.76 5 -8 3 80.66 2.68 -5 8 -3 83.69 2.81 -5 8 -3 80.72 2.81 5 -8 3 82.9 2.83 -5 8 -4 9.25 0.98 -5 8 -4 9.78 1.04 5 -8 4 10.11 1.05 -5 8 -4 10.15 1.08 5 -8 4 8.78 0.97 5 -8 5 21.76 1.55 -5 8 -5 21.97 1.54 -5 8 -5 20.38 1.55 -5 8 -6 9.8 1.13 5 -8 6 10.21 1.15 -5 8 -7 3.43 0.87 5 -8 7 3.5 1.03 -5 8 -8 28.84 2 5 -8 8 31.69 2.16 -5 8 -9 0.94 0.61 5 -8 9 0.72 0.63 5 -8 10 -0.6 0.68 -5 8 -10 0.35 0.6 -5 8 -11 6.12 1.13 5 -8 11 7.1 1.23 -5 8 -12 1.57 0.67 5 -8 12 2.47 0.83 -5 8 -13 0.87 0.57 -5 8 -14 2.27 0.75 5 -9 -17 -0.29 0.46 -5 -9 16 0.76 0.68 5 -9 -16 -0.26 0.45 -5 -9 15 0.53 0.6 5 -9 -15 0.35 0.42 5 9 -14 2.41 0.52 -5 -9 14 2.58 0.84 5 -9 -14 2.72 0.64 5 9 -13 16.85 1.19 5 -9 -13 16.97 1.42 5 -9 -12 6.47 0.87 5 9 -12 8.76 0.9 5 9 -11 6.46 0.73 5 -9 -11 6.76 0.84 5 9 -10 67.19 2.56 5 9 -10 63.33 2.25 5 -9 -10 62.26 2.39 -5 9 10 60.43 2.24 5 9 -9 40.18 1.95 5 9 -9 39.98 1.89 5 9 -9 37.71 1.74 5 -9 -9 35.39 1.76 -5 9 9 37.96 1.77 5 9 -8 13.66 1.19 -5 9 8 12.46 1.04 5 9 -8 13.65 1.08 5 9 -8 12.74 1.13 5 -9 -8 12.89 1.08 5 9 -7 4.53 0.63 -5 9 7 3.24 0.56 5 9 -7 4.14 0.75 5 9 -7 4.6 0.71 -5 9 7 4.26 0.73 5 -9 -6 57 2.43 5 9 -6 53.92 2.32 5 9 -6 58.82 2.09 -5 9 6 55.92 2.12 -5 -9 6 54.97 1.43 -5 9 6 53.83 2.14 5 9 -6 54.12 2.27 5 9 -5 24.08 1.54 -5 -9 5 22.45 0.98 5 9 -5 23.57 1.5 5 -9 -5 24.86 1.61 -5 9 5 24.41 1.47 -5 9 5 23.8 1.39 5 -9 -4 15.77 1.28 5 9 -4 14.19 1.15 -5 9 4 12.76 1.1 -5 9 4 13.67 1.09 5 9 -4 13.38 1.16 5 -9 -3 4.55 0.8 5 -9 -3 3.55 0.39 5 9 -3 3.59 0.61 -5 9 3 2.68 0.59 -5 9 3 3.58 0.6 5 9 -3 2.49 0.54 5 -9 -2 0.96 0.49 -5 9 2 2.43 0.55 -5 9 2 1.49 0.5 5 -9 -2 1.38 0.29 5 9 -2 2.17 0.55 5 9 -1 5.78 0.39 -5 9 1 6.35 0.84 5 -9 -1 5.2 0.78 -5 9 1 5.86 0.75 5 9 -1 5.82 0.79 -5 9 0 0.95 0.52 5 9 0 0.76 0.38 -5 9 -1 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50.7 1.76 -10 -4 14 51.05 1.95 10 -4 -14 51.07 2.64 10 4 -14 49.13 2.58 -10 -4 14 48.57 2.2 -10 4 14 46.24 0.81 10 -4 -13 0 0.36 -10 4 13 0.13 0.14 -10 -4 13 -0.18 0.25 10 -4 -13 -0.47 0.53 10 4 -13 0.54 0.53 10 -4 -13 0.3 0.25 -10 -4 13 0.04 0.4 10 4 -12 12.25 0.52 10 -4 -12 13.67 1.14 -10 4 12 9.88 0.57 10 -4 -12 11.24 0.78 10 4 -12 11.24 0.48 10 -4 -12 11.37 1.26 10 4 -12 11.9 1.24 -10 -4 12 11.19 1.08 10 -4 -11 168.16 3.84 -10 4 11 166.05 2.68 10 -4 -11 160.51 2.86 10 -4 -11 169.27 4.45 10 4 -11 163.5 4.18 10 4 -11 166.49 2.34 -10 -4 11 165.58 4.01 -10 -4 10 27.85 1.67 10 -4 -10 30.56 1.64 -10 4 10 28.1 1.19 10 -4 -10 27.14 1.17 10 4 -10 28.82 1.71 10 -4 -10 29.05 1.81 10 4 -10 28.91 1.71 10 4 -10 27.85 1.09 10 -4 -9 6.2 0.83 10 4 -9 4.97 0.75 10 -4 -9 7.23 0.96 10 4 -9 4.52 0.76 -10 4 9 5.56 0.78 10 4 -9 5.36 0.55 -10 -4 8 66.67 1.36 10 -4 -8 68.18 1.98 10 4 -8 65.37 2.38 -10 4 8 71.94 2.69 10 4 -8 68.31 1.95 10 -4 -8 69.9 2.76 10 -4 -7 14.79 0.99 10 -4 -7 14.14 1.24 10 4 -7 14.66 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1.69 -10 5 -7 2.5 0.98 -10 5 -8 3.17 0.88 -10 5 -9 2.46 0.84 10 -6 -19 -0.02 0.54 10 -6 -18 26.9 2.16 10 6 -18 28.04 2.28 10 -6 -17 2.37 0.61 10 -6 -17 3.55 0.84 10 6 -17 3.77 0.9 10 -6 -16 3.71 0.79 10 -6 -16 4.49 1.02 10 6 -16 1.39 0.57 10 -6 -15 5.41 0.9 -10 6 15 6.28 0.52 10 -6 -15 5.06 0.98 10 6 -15 7.37 1.12 -10 -6 15 4.95 0.8 10 -6 -14 -0.22 0.47 10 -6 -14 -0.78 0.66 -10 6 14 -0.05 0.18 10 6 -14 -0.05 0.52 -10 -6 14 -0.16 0.43 10 -6 -13 161.84 4.3 10 6 -13 163.21 2.4 10 -6 -13 153.5 4.51 10 6 -13 150.45 4.39 -10 -6 13 152.55 4.08 10 -6 -12 72.7 2.86 10 -6 -12 69.7 3.02 10 6 -12 73.78 2.97 10 6 -12 76.27 1.86 -10 -6 12 74.21 2.88 10 -6 -11 2.22 0.65 10 -6 -11 1.88 0.26 10 -6 -11 1.7 0.64 10 6 -11 1.67 0.53 10 6 -11 1.82 0.39 -10 -6 11 2.25 0.61 10 -6 -10 28.7 1.78 10 -6 -10 30.06 0.99 10 -6 -10 26.59 1.82 -10 6 10 29.7 1.42 10 6 -10 27.5 1.29 10 6 -10 28.85 1.74 -10 -6 10 27.18 1.75 10 -6 -9 30.22 1.82 -10 6 9 27.76 1.42 10 -6 -9 30.17 1.92 10 6 -9 29.16 1.39 10 6 -9 27.21 1.63 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1.59 -18 1 6 18.82 1.78 -18 -1 5 0.71 0.54 -18 1 5 0.13 0.5 -18 -1 4 1.12 0.62 -18 1 4 0.61 0.5 -18 -1 3 21.57 2.1 -18 1 3 21.83 2.07 18 2 -14 1.94 0.82 18 2 -13 33.44 2.48 18 2 -12 15.22 1.7 18 -2 -12 13.95 1.69 18 -2 -11 9.53 1.42 18 2 -11 13.73 1.59 -18 2 11 11.24 1.17 18 2 -10 8.26 1.27 -18 2 10 11.02 1.24 -18 2 9 44.51 2.44 -18 2 8 0.31 0.45 -18 2 7 7.69 1.17 -18 2 6 25.93 2.05 -18 2 5 0.87 0.74 -18 2 4 0.75 0.53 -18 2 3 0.09 0.55 18 3 -14 10.69 1.48 18 3 -13 13.24 1.62 18 3 -12 31.68 2.37 18 3 -11 1.47 0.64 -18 3 11 1.63 0.51 18 3 -10 19.14 1.8 -18 3 10 21.6 1.66 18 3 -9 1.78 0.73 -18 3 9 2.11 0.64 -18 3 8 0.21 0.46 -18 3 7 2.56 0.82 -18 3 6 -0.46 0.63 -18 3 5 -0.17 0.47 -18 3 4 1.33 0.74 18 4 -14 17.7 1.83 18 4 -13 7.42 1.18 18 4 -12 0.63 0.59 18 4 -11 10.11 1.38 -18 4 11 7.41 0.98 18 4 -10 6.05 1.08 -18 4 10 6.44 1 18 4 -9 15.57 1.57 -18 4 9 12.98 1.39 -18 4 8 3.56 0.83 -18 4 7 0.18 0.47 -18 4 6 3.9 0.94 -18 4 5 2.96 0.88 -18 4 4 7.05 1.26 18 5 -14 1.17 0.77 18 5 -13 4.34 0.98 18 5 -12 5.26 1.02 18 5 -11 1.79 0.73 -18 5 11 0.76 0.51 18 5 -10 3.36 0.81 -18 5 10 3.95 0.92 18 5 -9 1.96 0.7 -18 5 9 2.22 0.79 -18 5 8 3.26 0.87 -18 5 7 15.26 1.68 -18 5 6 4.15 1.02 -18 5 5 2.62 0.93 18 6 -14 4.74 1.04 18 6 -13 0.73 0.6 18 6 -12 0.1 0.48 -18 6 11 2.75 0.8 18 6 -11 0.29 0.52 -18 6 10 9.48 1.23 18 6 -10 8.51 1.19 -18 6 9 6.02 1.08 18 6 -9 4.73 0.91 -18 6 8 8.99 1.27 -18 6 7 20.56 1.9 -18 6 6 3.53 1.01 -18 6 5 6.03 1.19 18 7 -14 1.82 0.69 18 7 -13 11.53 1.44 18 7 -12 0.07 0.58 -18 7 11 0.62 0.54 18 7 -11 -0.09 0.47 -18 7 10 22.13 1.83 -18 7 9 15.18 1.6 -18 7 8 3.5 0.95 -18 7 7 4.98 1.06 -18 7 6 69.87 3.58 -18 8 10 2.73 0.81 -18 8 9 0.57 0.66 -18 8 8 4.65 0.97 -18 8 7 11.87 1.56 -18 9 10 5.59 1.03 -18 9 9 1.74 0.81 19 0 -11 4.82 1.1 -19 0 8 -0.53 0.58 -19 0 7 1.69 0.63 -19 0 6 0.33 0.51 -19 0 5 2.01 0.79 19 1 -12 16.35 1.8 19 1 -11 0.53 0.53 -19 1 10 11.62 1.3 -19 1 9 2.7 0.71 -19 1 8 25.54 2.01 -19 1 7 0.59 0.68 -19 1 6 4.51 0.95 -19 1 5 1.73 0.74 19 2 -12 3.46 0.94 19 2 -11 3.7 0.92 -19 2 10 3.81 0.78 -19 2 9 10.44 1.35 -19 2 8 10.23 1.33 -19 2 7 7.18 1.14 -19 2 6 -0.77 0.67 -19 2 5 -0.19 0.6 19 3 -12 4.48 0.99 19 3 -11 -0.71 0.58 19 3 -10 0.22 0.52 -19 3 10 0.25 0.41 -19 3 9 1.21 0.64 -19 3 8 0.59 0.57 -19 3 7 1.73 0.68 -19 3 6 0.27 0.62 19 4 -13 2.35 0.8 19 4 -12 2.35 0.78 19 4 -11 -0.15 0.51 19 4 -10 -0.15 0.5 -19 4 10 0.06 0.42 -19 4 9 23.34 1.91 -19 4 8 0.6 0.6 -19 4 7 1.85 0.67 -19 4 6 -0.08 0.47 19 5 -13 2.59 0.91 19 5 -12 15.25 1.67 19 5 -11 0.33 0.63 19 5 -10 1.16 0.62 -19 5 10 3.05 0.74 -19 5 9 5.28 1 -19 5 8 0.34 0.51 -19 5 7 5.64 1.09 19 6 -13 2.57 0.76 19 6 -12 1.57 0.6 -19 6 10 5.07 1 -19 6 9 0.77 0.61 -19 6 8 2.01 0.78 -19 7 10 1.72 0.73 -19 7 9 8.6 1.3 -19 7 8 2.08 0.75 -20 0 7 1.33 0.72 -20 1 9 5.38 1 -20 1 8 4.18 0.91 -20 1 7 6.78 1.16 -20 2 9 0.03 0.47 -20 2 8 2.8 0.82 -20 2 7 1.94 0.7 -20 3 9 1.37 0.55 -20 3 8 -0.51 0.55 20 4 -11 1.52 0.74 -20 4 9 -0.9 0.61 -20 4 8 20.82 1.94 _shelx_estimated_absorpt_T_max 0.982 _shelx_estimated_absorpt_T_min 0.973 _shelx_res_file ; TITL rjg12 in P2(1)/n CELL 0.71073 15.373 14.1912 16.2612 90 117.831 90 ZERR 8 0.0007 0.0004 0.0007 0 0.006 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 132 128 48 12 EQIV $1 0.5-X,0.5+Y,1.5-Z EQIV $2 0.5-X,-0.5+Y,1.5-Z L.S. 8 PLAN 20 SIZE 0.3 0.3 0.2 TEMP -123 HTAB N8 O2_$1 HTAB N7 N12_$2 BOND $H CONF REM yellow block fmap 2 acta 50 REM H:/Veroeffentlichungen/BTG_KineticsPaper/FINAL/rjg120009/rjg120009.hk REM l WGHT 0.048000 1.587900 EXTI 0.001659 FVAR 0.25987 O2 4 0.364038 0.755240 0.791378 11.00000 0.01719 0.02773 = 0.02358 0.00101 0.00666 -0.00039 O3 4 0.213844 0.676548 0.482583 11.00000 0.02728 0.03763 = 0.03739 -0.00435 0.00959 0.00697 N7 3 0.515325 0.749402 0.913088 11.00000 0.01764 0.02676 = 0.02323 0.00368 0.00689 -0.00213 N8 3 0.222561 1.098080 0.641622 11.00000 0.02092 0.02137 = 0.02055 -0.00152 0.00706 0.00454 N9 3 0.208201 1.002658 0.518602 11.00000 0.02063 0.02364 = 0.01983 0.00182 0.00989 0.00277 N10 3 0.168362 0.910048 0.381027 11.00000 0.02671 0.02473 = 0.02287 -0.00024 0.01406 0.00185 N11 3 0.011521 0.957931 0.297870 11.00000 0.02402 0.02195 = 0.01913 0.00008 0.00980 -0.00143 N12 3 0.076330 1.102276 0.508932 11.00000 0.01983 0.01951 = 0.02113 0.00234 0.00957 0.00110 C17 1 0.451011 0.781649 0.830359 11.00000 0.01921 0.01822 = 0.01961 -0.00217 0.00965 0.00333 C18 1 0.487081 0.856348 0.786540 11.00000 0.01869 0.02570 = 0.02177 0.00389 0.01010 0.00301 AFIX 23 H18A 2 0.559684 0.860908 0.821129 11.00000 -1.20000 H18B 2 0.468152 0.839120 0.721352 11.00000 -1.20000 AFIX 0 C19 1 0.441361 0.950250 0.789378 11.00000 0.01917 0.02205 = 0.02155 0.00341 0.01061 -0.00157 C20 1 0.478985 1.001677 0.871276 11.00000 0.02358 0.02828 = 0.01933 0.00331 0.00334 0.00018 AFIX 43 H20 2 0.536622 0.981053 0.924412 11.00000 -1.20000 AFIX 0 C21 1 0.431546 1.083646 0.874830 11.00000 0.03482 0.02769 = 0.02071 -0.00444 0.00704 -0.00224 AFIX 43 H21 2 0.457245 1.119406 0.930642 11.00000 -1.20000 AFIX 0 C22 1 0.347620 1.113617 0.798260 11.00000 0.02937 0.02153 = 0.02521 -0.00147 0.01082 0.00260 AFIX 43 H22 2 0.315026 1.169005 0.802150 11.00000 -1.20000 AFIX 0 C23 1 0.310055 1.063262 0.714972 11.00000 0.01965 0.02103 = 0.01964 0.00233 0.00873 -0.00156 C24 1 0.358159 0.981722 0.710922 11.00000 0.02019 0.02161 = 0.01866 -0.00028 0.00857 -0.00121 AFIX 43 H24 2 0.334139 0.947358 0.654382 11.00000 -1.20000 AFIX 0 C25 1 0.168373 1.064475 0.553037 11.00000 0.01966 0.01837 = 0.01979 0.00318 0.00910 -0.00004 C26 1 0.146107 0.973454 0.432600 11.00000 0.02206 0.01973 = 0.02071 0.00316 0.01166 0.00087 C27 1 0.085492 0.903664 0.302036 11.00000 0.02940 0.02304 = 0.02165 0.00057 0.01428 -0.00045 AFIX 43 H27 2 0.078686 0.864039 0.252290 11.00000 -1.20000 AFIX 0 C28 1 0.049212 1.004626 0.382160 11.00000 0.02134 0.01954 = 0.01788 0.00217 0.00907 -0.00165 C29 1 0.016105 1.072401 0.422487 11.00000 0.01880 0.01859 = 0.01973 0.00423 0.00935 -0.00023 C30 1 -0.080897 1.112389 0.375780 11.00000 0.02352 0.02073 = 0.02171 -0.00027 0.01149 -0.00173 C31 1 -0.161494 1.142865 0.334281 11.00000 0.02206 0.02399 = 0.03070 0.00121 0.01028 0.00134 C32 1 -0.086642 0.964238 0.218849 11.00000 0.02649 0.03294 = 0.02163 -0.00195 0.00569 -0.00223 AFIX 137 H32A 2 -0.087367 0.932189 0.165150 11.00000 -1.50000 H32B 2 -0.104340 1.030626 0.203529 11.00000 -1.50000 H32C 2 -0.134197 0.934138 0.234756 11.00000 -1.50000 AFIX 0 C33 1 0.286987 0.733749 0.552223 11.00000 0.03451 0.03883 = 0.02924 -0.00235 0.01019 0.00674 AFIX 137 H33A 2 0.350742 0.721515 0.554344 11.00000 -1.50000 H33B 2 0.291022 0.718897 0.612763 11.00000 -1.50000 H33C 2 0.269671 0.800308 0.537621 11.00000 -1.50000 AFIX 0 O1 4 0.517726 -0.017982 0.617939 11.00000 0.03761 0.04693 = 0.04188 -0.00446 0.02108 -0.00921 N1 3 0.627217 0.029006 0.570613 11.00000 0.03203 0.04252 = 0.04154 -0.00832 0.02092 -0.00450 N2 3 0.671383 0.378601 0.619168 11.00000 0.04817 0.02394 = 0.03934 0.00015 0.03222 0.00110 N3 3 0.593302 0.523315 0.608486 11.00000 0.02870 0.02618 = 0.02417 -0.00152 0.01393 -0.00204 N4 3 0.536002 0.683538 0.594141 11.00000 0.03898 0.03094 = 0.04083 0.00661 0.02445 0.00789 N5 3 0.616251 0.741447 0.519483 11.00000 0.05009 0.02789 = 0.04968 0.00772 0.03355 0.00467 N6 3 0.700615 0.494634 0.539918 11.00000 0.03080 0.02610 = 0.02452 -0.00205 0.01586 -0.00267 C1 1 0.596297 0.019384 0.634158 11.00000 0.03003 0.02373 = 0.03823 0.00178 0.01641 0.00258 C2 1 0.661172 0.061878 0.728044 11.00000 0.03369 0.03195 = 0.03198 0.00748 0.01238 0.00072 AFIX 23 H2A 2 0.731188 0.055613 0.743124 11.00000 -1.20000 H2B 2 0.651144 0.028960 0.776637 11.00000 -1.20000 AFIX 0 C3 1 0.634151 0.164606 0.724449 11.00000 0.04222 0.02877 = 0.02606 -0.00060 0.01667 -0.00475 C4 1 0.569022 0.194834 0.755979 11.00000 0.08596 0.03141 = 0.06004 -0.00349 0.05771 -0.00967 AFIX 43 H4 2 0.545954 0.152009 0.786347 11.00000 -1.20000 AFIX 0 C5 1 0.537941 0.287589 0.742933 11.00000 0.10831 0.03268 = 0.09555 -0.00814 0.09000 -0.00552 AFIX 43 H5 2 0.493701 0.307743 0.765069 11.00000 -1.20000 AFIX 0 C6 1 0.569555 0.352150 0.698382 11.00000 0.08760 0.02412 = 0.07257 -0.00541 0.06548 -0.00222 AFIX 43 H6 2 0.546943 0.415478 0.689546 11.00000 -1.20000 AFIX 0 C7 1 0.635014 0.322142 0.666974 11.00000 0.04513 0.02559 = 0.03158 -0.00344 0.02543 -0.00541 C8 1 0.666958 0.229290 0.681039 11.00000 0.03668 0.02984 = 0.02877 -0.00036 0.01846 -0.00115 AFIX 43 H8A 2 0.712531 0.209425 0.660399 11.00000 -1.20000 AFIX 0 C9 1 0.651699 0.469563 0.588195 11.00000 0.02964 0.02481 = 0.02222 -0.00443 0.01305 -0.00577 C10 1 0.587896 0.612543 0.579633 11.00000 0.02587 0.02883 = 0.02371 0.00031 0.01148 -0.00015 C11 1 0.555849 0.758090 0.557356 11.00000 0.05072 0.03268 = 0.05294 0.00869 0.03364 0.01127 AFIX 43 H11 2 0.529761 0.818752 0.557450 11.00000 -1.20000 AFIX 0 C12 1 0.638309 0.646900 0.533181 11.00000 0.03143 0.02539 = 0.02877 0.00160 0.01558 -0.00094 C13 1 0.694984 0.584540 0.512735 11.00000 0.02653 0.02879 = 0.02257 -0.00165 0.01125 -0.00421 C14 1 0.748707 0.609947 0.463742 11.00000 0.03337 0.03189 = 0.02949 0.00098 0.01570 -0.00192 C15 1 0.791849 0.631163 0.422808 11.00000 0.04282 0.05740 = 0.04242 0.00687 0.02831 -0.00401 C16 1 0.653860 0.810877 0.477595 11.00000 0.09694 0.03052 = 0.10049 0.01854 0.07792 0.00836 AFIX 137 H16A 2 0.616767 0.869733 0.466888 11.00000 -1.50000 H16B 2 0.646439 0.786667 0.418221 11.00000 -1.50000 H16C 2 0.723587 0.822779 0.519593 11.00000 -1.50000 AFIX 0 H8 2 0.196436 1.141819 0.656091 11.00000 0.02486 H7A 2 0.495209 0.706341 0.939367 11.00000 0.02902 H7B 2 0.573266 0.768594 0.935606 11.00000 0.02673 H1A 2 0.578218 0.020550 0.503987 11.00000 0.06411 H2 2 0.712710 0.348130 0.602850 11.00000 0.04934 H1B 2 0.689919 0.058479 0.586361 11.00000 0.05578 H3 2 0.234805 0.613445 0.492383 11.00000 0.08573 H31 2 -0.224240 1.166253 0.301990 11.00000 0.04067 H15 2 0.825727 0.647691 0.390665 11.00000 0.06494 HKLF 4 REM rjg12 in P2(1)/n REM R1 = 0.0436 for 5641 Fo > 4sig(Fo) and 0.0569 for all 6971 data REM 473 parameters refined using 0 restraints END WGHT 0.0480 1.5878 REM Highest difference peak 0.332, deepest hole -0.240, 1-sigma level 0.044 Q1 1 0.2311 0.7394 0.4579 11.00000 0.05 0.33 Q2 1 0.4639 0.9040 0.7869 11.00000 0.05 0.31 Q3 1 0.4674 0.8191 0.8088 11.00000 0.05 0.31 Q4 1 0.1014 0.9953 0.4067 11.00000 0.05 0.29 Q5 1 0.0261 1.0434 0.3921 11.00000 0.05 0.27 Q6 1 0.1804 1.0010 0.4706 11.00000 0.05 0.24 Q7 1 0.3317 1.0903 0.7531 11.00000 0.05 0.23 Q8 1 0.1819 0.6485 0.5203 11.00000 0.05 0.22 Q9 1 0.2727 1.0739 0.6779 11.00000 0.05 0.22 Q10 1 0.3877 0.9538 0.7597 11.00000 0.05 0.22 Q11 1 0.4660 0.9835 0.8235 11.00000 0.05 0.22 Q12 1 0.8069 0.6113 0.4822 11.00000 0.05 0.22 Q13 1 0.1201 1.0863 0.5251 11.00000 0.05 0.22 Q14 1 0.4112 0.9734 0.7478 11.00000 0.05 0.21 Q15 1 0.0221 0.9884 0.3416 11.00000 0.05 0.21 Q16 1 0.4629 1.0517 0.8659 11.00000 0.05 0.21 Q17 1 0.0531 1.0833 0.4696 11.00000 0.05 0.21 Q18 1 0.6178 0.1350 0.5313 11.00000 0.05 0.21 Q19 1 0.6377 0.3408 0.7310 11.00000 0.05 0.20 Q20 1 0.3412 1.0359 0.7044 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0436 for 5641 Fo > 4sig(Fo) and 0.0569 for all 23458 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.33, deepest hole -0.24 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0569 REM R1_gt = 0.0436 REM wR_ref = 0.1134 REM GOOF = 1.027 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 23458 REM Reflections_gt = 5641 REM Parameters = n/a REM Hole = 0.33 REM Peak = -0.24 REM Flack = n/a ; _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. ; _shelxl_version_number 2013-3 _database_code_depnum_ccdc_archive 'CCDC 949816' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_rjg120010new _audit_creation_date 2013-07-11 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:54:37, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic 2-(3-((6-Ethynyl-9-methyl-9H-purin-2-yl)amino)phenyl)acetamide _chemical_formula_moiety 'C16 H14 N6 O' _chemical_formula_sum 'C16 H14 N6 O' _chemical_formula_weight 306.33 _chemical_melting_point ? _chemical_oxdiff_formula 'C16 H14 N6 O1' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.838(4) _cell_length_b 4.7845(9) _cell_length_c 14.873(4) _cell_angle_alpha 90 _cell_angle_beta 105.57(2) _cell_angle_gamma 90 _cell_volume 1428.3(6) _cell_formula_units_Z 4 _cell_measurement_reflns_used 1593 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 60.7430 _cell_measurement_theta_min 2.1980 _exptl_absorpt_coefficient_mu 0.781 _exptl_absorpt_correction_T_max 0.971 _exptl_absorpt_correction_T_min 0.862 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier . _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 640 _exptl_crystal_size_max 0.2948 _exptl_crystal_size_mid 0.1308 _exptl_crystal_size_min 0.0371 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0540 _diffrn_reflns_av_unetI/netI 0.0565 _diffrn_reflns_Laue_measured_fraction_full 0.862 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 7158 _diffrn_reflns_point_group_measured_fraction_full 0.862 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 62.424 _diffrn_reflns_theta_min 2.201 _diffrn_ambient_temperature 150.15 _diffrn_detector_area_resol_mean 10.3968 _diffrn_measured_fraction_theta_full 0.9991 _diffrn_measured_fraction_theta_max 0.9757 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -24.00 13.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -1.9244 -99.0000 90.0000 37 #__ type_ start__ end____ width___ exp.time_ 2 omega 9.00 50.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -1.9244 -119.0000 130.0000 41 #__ type_ start__ end____ width___ exp.time_ 3 omega 39.00 78.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 1.9244 38.0000 -90.0000 39 #__ type_ start__ end____ width___ exp.time_ 4 omega -24.00 14.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 1.9244 38.0000 -90.0000 38 #__ type_ start__ end____ width___ exp.time_ 5 omega -22.00 43.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 1.9244 -99.0000 -90.0000 65 #__ type_ start__ end____ width___ exp.time_ 6 omega -120.00 -75.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -77.0000 125.0000 150.0000 45 #__ type_ start__ end____ width___ exp.time_ 7 omega -111.00 -86.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -77.0000 125.0000 0.0000 25 #__ type_ start__ end____ width___ exp.time_ 8 omega -126.00 -100.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -77.0000 -119.0000 -34.0000 26 #__ type_ start__ end____ width___ exp.time_ 9 omega -25.00 1.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -77.0000 30.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 10 omega 8.00 69.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -30.0000 -30.0000 61 #__ type_ start__ end____ width___ exp.time_ 11 omega 66.00 156.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 30.0000 -120.0000 90 #__ type_ start__ end____ width___ exp.time_ 12 omega 31.00 110.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -77.0000 -150.0000 79 #__ type_ start__ end____ width___ exp.time_ 13 omega 22.00 112.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -77.0000 -30.0000 90 #__ type_ start__ end____ width___ exp.time_ 14 omega 35.00 75.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -45.0000 120.0000 40 #__ type_ start__ end____ width___ exp.time_ 15 omega 54.00 154.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 30.0000 -30.0000 100 #__ type_ start__ end____ width___ exp.time_ 16 omega 23.00 91.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -125.0000 -180.0000 68 #__ type_ start__ end____ width___ exp.time_ 17 omega 20.00 75.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 84.6158 -45.0000 30.0000 55 ; _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0418686000 _diffrn_orient_matrix_UB_12 0.0503992000 _diffrn_orient_matrix_UB_13 -0.0695718000 _diffrn_orient_matrix_UB_21 -0.0125630000 _diffrn_orient_matrix_UB_22 -0.3036234000 _diffrn_orient_matrix_UB_23 -0.0347209000 _diffrn_orient_matrix_UB_31 -0.0629668000 _diffrn_orient_matrix_UB_32 0.0943605000 _diffrn_orient_matrix_UB_33 -0.0745111000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_source 'Enhance Ultra (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1481 _reflns_number_total 2226 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 58.86 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELXS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 0.200 _refine_diff_density_min -0.273 _refine_diff_density_rms 0.053 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 225 _refine_ls_number_reflns 2226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_gt 0.0559 _refine_ls_restrained_S_all 1.087 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0035P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1360 _refine_ls_wR_factor_ref 0.1575 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C2(H2A,H2B) 2.b Aromatic/amide H refined with riding coordinates: C4(H4), C5(H5), C6(H6), C8(H8), C13(H13) 2.c Idealised Me refined as rotating group: C14(H14A,H14B,H14C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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 O O 0.16670(12) 0.5050(5) 0.70285(16) 0.0444(7) Uani 1 1 d . . . . . N1 N 0.21558(16) 0.0834(7) 0.7265(2) 0.0446(8) Uani 1 1 d . . . . . H1A H 0.240(2) 0.140(9) 0.786(3) 0.086(16) Uiso 1 1 d . . . . . H1B H 0.2090(18) -0.091(8) 0.711(3) 0.052(12) Uiso 1 1 d . . . . . N2 N 0.20543(13) 0.8190(6) 0.39772(19) 0.0364(7) Uani 1 1 d . . . . . H2 H 0.1938(16) 0.908(7) 0.338(3) 0.044(10) Uiso 1 1 d . . . . . N3 N 0.28660(12) 0.7662(5) 0.53953(17) 0.0335(7) Uani 1 1 d . . . . . N4 N 0.29786(13) 1.0966(5) 0.42069(18) 0.0333(7) Uani 1 1 d . . . . . N5 N 0.38262(12) 0.7558(6) 0.67242(18) 0.0343(7) Uani 1 1 d . . . . . N6 N 0.44645(13) 1.0806(5) 0.62781(19) 0.0360(7) Uani 1 1 d . . . . . C1 C 0.16916(16) 0.2585(7) 0.6784(2) 0.0367(8) Uani 1 1 d . . . . . C2 C 0.11893(17) 0.1433(7) 0.5935(2) 0.0421(9) Uani 1 1 d . . . . . H2A H 0.0753 0.1260 0.6078 0.051 Uiso 1 1 calc R U . . . H2B H 0.1331 -0.0467 0.5806 0.051 Uiso 1 1 calc R U . . . C3 C 0.11009(17) 0.3208(7) 0.5063(2) 0.0378(9) Uani 1 1 d . . . . . C4 C 0.04948(18) 0.3287(7) 0.4396(3) 0.0476(10) Uani 1 1 d . . . . . H4 H 0.0127 0.2260 0.4486 0.057 Uiso 1 1 calc R U . . . C5 C 0.04242(18) 0.4871(8) 0.3592(3) 0.0500(10) Uani 1 1 d . . . . . H5 H 0.0011 0.4876 0.3125 0.060 Uiso 1 1 calc R U . . . C6 C 0.09465(16) 0.6425(7) 0.3470(2) 0.0430(9) Uani 1 1 d . . . . . H6 H 0.0892 0.7510 0.2920 0.052 Uiso 1 1 calc R U . . . C7 C 0.15571(16) 0.6428(7) 0.4147(2) 0.0346(8) Uani 1 1 d . . . . . C8 C 0.16292(16) 0.4757(7) 0.4922(2) 0.0358(8) Uani 1 1 d . . . . . H8 H 0.2050 0.4663 0.5371 0.043 Uiso 1 1 calc R U . . . C9 C 0.26538(15) 0.8943(7) 0.4554(2) 0.0338(8) Uani 1 1 d . . . . . C10 C 0.34651(15) 0.8530(7) 0.5874(2) 0.0329(8) Uani 1 1 d . . . . . C11 C 0.38585(15) 1.0527(7) 0.5602(2) 0.0331(8) Uani 1 1 d . . . . . C12 C 0.35841(16) 1.1757(6) 0.4732(2) 0.0333(8) Uani 1 1 d . . . . . C13 C 0.44110(15) 0.8999(7) 0.6918(2) 0.0360(8) Uani 1 1 d . . . . . H13 H 0.4755 0.8716 0.7477 0.043 Uiso 1 1 calc R U . . . C14 C 0.36004(16) 0.5482(7) 0.7293(2) 0.0402(9) Uani 1 1 d . . . . . H14A H 0.3323 0.4085 0.6885 0.060 Uiso 1 1 calc R U . . . H14B H 0.3339 0.6408 0.7665 0.060 Uiso 1 1 calc R U . . . H14C H 0.3987 0.4561 0.7710 0.060 Uiso 1 1 calc R U . . . C15 C 0.39488(17) 1.3855(7) 0.4394(2) 0.0358(8) Uani 1 1 d . . . . . C16 C 0.43148(19) 1.5542(8) 0.4211(2) 0.0426(9) Uani 1 1 d . . . . . H16 H 0.462(2) 1.687(9) 0.411(3) 0.084(16) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O 0.0550(16) 0.0326(14) 0.0409(14) -0.0012(11) 0.0048(11) -0.0010(11) N1 0.047(2) 0.0340(19) 0.049(2) -0.0027(16) 0.0077(16) 0.0014(16) N2 0.0333(16) 0.0411(17) 0.0296(16) 0.0040(13) -0.0008(12) -0.0058(13) N3 0.0316(16) 0.0341(16) 0.0319(15) 0.0014(12) 0.0037(12) -0.0046(13) N4 0.0321(15) 0.0329(15) 0.0337(15) -0.0004(12) 0.0067(12) -0.0029(13) N5 0.0315(15) 0.0329(15) 0.0361(15) 0.0033(12) 0.0048(12) -0.0015(13) N6 0.0279(15) 0.0383(16) 0.0384(16) 0.0008(13) 0.0029(12) -0.0044(13) C1 0.040(2) 0.0308(19) 0.0398(19) 0.0003(16) 0.0107(16) -0.0080(17) C2 0.043(2) 0.036(2) 0.046(2) -0.0011(16) 0.0096(17) -0.0107(16) C3 0.038(2) 0.0316(18) 0.041(2) -0.0088(15) 0.0067(16) -0.0045(16) C4 0.038(2) 0.047(2) 0.056(2) -0.0033(19) 0.0084(18) -0.0119(18) C5 0.037(2) 0.059(2) 0.046(2) 0.0029(19) -0.0046(17) -0.0115(19) C6 0.036(2) 0.047(2) 0.039(2) 0.0016(17) -0.0009(16) -0.0062(18) C7 0.0328(18) 0.0340(19) 0.0346(19) -0.0058(15) 0.0052(15) -0.0038(15) C8 0.0294(19) 0.0374(19) 0.0362(19) -0.0040(15) 0.0014(15) -0.0047(15) C9 0.0288(18) 0.0332(18) 0.0386(19) -0.0028(15) 0.0072(15) 0.0002(15) C10 0.0302(18) 0.0335(18) 0.0327(18) -0.0020(15) 0.0045(15) -0.0006(15) C11 0.0300(18) 0.0319(18) 0.0352(19) -0.0008(14) 0.0050(15) -0.0010(15) C12 0.0320(18) 0.0312(18) 0.0371(19) -0.0015(15) 0.0100(15) -0.0006(15) C13 0.0278(19) 0.041(2) 0.0370(19) 0.0003(16) 0.0040(15) -0.0022(16) C14 0.038(2) 0.041(2) 0.0379(19) 0.0057(16) 0.0036(16) -0.0024(17) C15 0.0338(19) 0.0343(19) 0.0362(19) 0.0012(15) 0.0043(15) 0.0013(17) C16 0.039(2) 0.045(2) 0.041(2) 0.0057(18) 0.0046(17) -0.001(2) _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 O C1 1.239(4) . ? N1 H1A 0.94(4) . ? N1 H1B 0.86(4) . ? N1 C1 1.333(4) . ? N2 H2 0.96(4) . ? N2 C7 1.410(4) . ? N2 C9 1.360(4) . ? N3 C9 1.356(4) . ? N3 C10 1.327(4) . ? N4 C9 1.360(4) . ? N4 C12 1.347(4) . ? N5 C10 1.368(4) . ? N5 C13 1.362(4) . ? N5 C14 1.462(4) . ? N6 C11 1.394(4) . ? N6 C13 1.313(4) . ? C1 C2 1.511(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.520(5) . ? C3 C4 1.381(5) . ? C3 C8 1.389(5) . ? C4 H4 0.9500 . ? C4 C5 1.389(5) . ? C5 H5 0.9500 . ? C5 C6 1.370(5) . ? C6 H6 0.9500 . ? C6 C7 1.394(4) . ? C7 C8 1.378(5) . ? C8 H8 0.9500 . ? C10 C11 1.388(5) . ? C11 C12 1.397(4) . ? C12 C15 1.429(5) . ? C13 H13 0.9500 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.191(5) . ? C16 H16 0.93(4) . ? 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 H1A N1 H1B 122(4) . . ? C1 N1 H1A 117(3) . . ? C1 N1 H1B 115(2) . . ? C7 N2 H2 115(2) . . ? C9 N2 H2 115(2) . . ? C9 N2 C7 129.8(3) . . ? C10 N3 C9 112.3(3) . . ? C12 N4 C9 117.7(3) . . ? C10 N5 C14 125.7(3) . . ? C13 N5 C10 105.2(3) . . ? C13 N5 C14 129.0(3) . . ? C13 N6 C11 102.9(3) . . ? O C1 N1 121.4(3) . . ? O C1 C2 121.2(3) . . ? N1 C1 C2 117.3(3) . . ? C1 C2 H2A 108.7 . . ? C1 C2 H2B 108.7 . . ? C1 C2 C3 114.0(3) . . ? H2A C2 H2B 107.6 . . ? C3 C2 H2A 108.7 . . ? C3 C2 H2B 108.7 . . ? C4 C3 C2 120.4(3) . . ? C4 C3 C8 119.1(3) . . ? C8 C3 C2 120.5(3) . . ? C3 C4 H4 120.1 . . ? C3 C4 C5 119.9(3) . . ? C5 C4 H4 120.1 . . ? C4 C5 H5 119.8 . . ? C6 C5 C4 120.4(3) . . ? C6 C5 H5 119.8 . . ? C5 C6 H6 119.7 . . ? C5 C6 C7 120.6(3) . . ? C7 C6 H6 119.7 . . ? C6 C7 N2 116.3(3) . . ? C8 C7 N2 125.2(3) . . ? C8 C7 C6 118.5(3) . . ? C3 C8 H8 119.2 . . ? C7 C8 C3 121.5(3) . . ? C7 C8 H8 119.2 . . ? N3 C9 N2 118.6(3) . . ? N3 C9 N4 126.8(3) . . ? N4 C9 N2 114.5(3) . . ? N3 C10 N5 126.5(3) . . ? N3 C10 C11 127.1(3) . . ? N5 C10 C11 106.4(3) . . ? N6 C11 C12 134.0(3) . . ? C10 C11 N6 110.3(3) . . ? C10 C11 C12 115.7(3) . . ? N4 C12 C11 120.3(3) . . ? N4 C12 C15 119.8(3) . . ? C11 C12 C15 119.8(3) . . ? N5 C13 H13 122.4 . . ? N6 C13 N5 115.1(3) . . ? N6 C13 H13 122.4 . . ? N5 C14 H14A 109.5 . . ? N5 C14 H14B 109.5 . . ? N5 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C12 171.8(3) . . ? C15 C16 H16 176(3) . . ? 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 N4 0.94(4) 2.40(5) 3.312(4) 165(4) 4_576 N1 H1B O 0.86(4) 2.12(4) 2.937(4) 159(4) 1_545 N2 H2 O 0.96(4) 1.98(4) 2.916(4) 166(3) 4_575 C8 H8 N3 0.95 2.22 2.845(4) 122.7 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O C1 C2 C3 50.5(5) . . . . ? N1 C1 C2 C3 -130.5(3) . . . . ? N2 C7 C8 C3 176.0(3) . . . . ? N3 C10 C11 N6 -178.0(3) . . . . ? N3 C10 C11 C12 0.7(5) . . . . ? N5 C10 C11 N6 0.1(4) . . . . ? N5 C10 C11 C12 178.8(3) . . . . ? N6 C11 C12 N4 177.5(3) . . . . ? N6 C11 C12 C15 -2.2(6) . . . . ? C1 C2 C3 C4 -149.5(3) . . . . ? C1 C2 C3 C8 30.9(5) . . . . ? C2 C3 C4 C5 -178.6(3) . . . . ? C2 C3 C8 C7 -178.6(3) . . . . ? C3 C4 C5 C6 -2.0(6) . . . . ? C4 C3 C8 C7 1.8(5) . . . . ? C4 C5 C6 C7 0.4(6) . . . . ? C5 C6 C7 N2 -177.2(3) . . . . ? C5 C6 C7 C8 2.3(5) . . . . ? C6 C7 C8 C3 -3.4(5) . . . . ? C7 N2 C9 N3 7.8(5) . . . . ? C7 N2 C9 N4 -172.0(3) . . . . ? C8 C3 C4 C5 0.9(5) . . . . ? C9 N2 C7 C6 169.5(3) . . . . ? C9 N2 C7 C8 -10.0(5) . . . . ? C9 N3 C10 N5 -177.0(3) . . . . ? C9 N3 C10 C11 0.7(5) . . . . ? C9 N4 C12 C11 -0.3(5) . . . . ? C9 N4 C12 C15 179.4(3) . . . . ? C10 N3 C9 N2 178.1(3) . . . . ? C10 N3 C9 N4 -2.2(5) . . . . ? C10 N5 C13 N6 0.0(4) . . . . ? C10 C11 C12 N4 -0.9(5) . . . . ? C10 C11 C12 C15 179.4(3) . . . . ? C11 N6 C13 N5 0.0(4) . . . . ? C12 N4 C9 N2 -178.2(3) . . . . ? C12 N4 C9 N3 2.0(5) . . . . ? C13 N5 C10 N3 178.1(3) . . . . ? C13 N5 C10 C11 0.0(3) . . . . ? C13 N6 C11 C10 -0.1(4) . . . . ? C13 N6 C11 C12 -178.5(4) . . . . ? C14 N5 C10 N3 -3.9(5) . . . . ? C14 N5 C10 C11 178.0(3) . . . . ? C14 N5 C13 N6 -178.0(3) . . . . ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1 0 -1 0.0185 1.0017 0.0001 -1.0012 0.1116 0.0221 0.0115 -3 -1 -3 0.1055 -3.0083 -0.9998 -2.9958 0.0321 0.4454 0.3183 3 -1 1 0.1243 3.0038 -1.0020 1.0015 0.0056 0.2317 -0.3583 -3 1 -1 0.0779 -3.0038 1.0020 -1.0015 -0.0056 -0.2317 0.3583 3 1 3 0.0800 3.0083 0.9998 2.9958 -0.0321 -0.4454 -0.3183 1 0 1 0.0668 1.0010 0.0002 1.0008 -0.0277 -0.0474 -0.1376 -1 0 -1 0.0438 -1.0010 -0.0002 -1.0008 0.0277 0.0474 0.1376 -1 0 1 0.0185 -1.0017 -0.0001 1.0012 -0.1116 -0.0221 -0.0115 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code -1 0 0 2230.11 68.5016 2 -2 0 0 47493.8 331.354 5 -2 0 0 45022.4 397.87 2 2 0 0 47631 329.948 5 3 0 0 6653.22 165.045 5 -3 0 0 6375.51 203.729 2 -3 0 0 6484.96 164.744 5 3 0 0 6396.25 198.473 2 4 0 0 168833 1022.71 4 -4 0 0 168112 900.045 5 4 0 0 168378 890.631 5 4 0 0 169992 1087.96 2 -5 0 0 44418.1 528.914 5 5 0 0 43702.8 519.918 5 5 0 0 44024.3 597.512 4 5 0 0 45051.2 633.097 2 6 0 0 91.0878 130.539 4 -6 0 0 152.845 110.516 5 6 0 0 24.493 130.343 2 6 0 0 137.522 104.987 5 7 0 0 3206.19 192.906 5 7 0 0 3172.22 238.485 2 7 0 0 3352.3 233.04 4 8 0 0 5054.64 243.503 5 8 0 0 5348.39 301.411 2 8 0 0 5561.06 292.668 4 9 0 0 11112.6 417.936 4 9 0 0 10232.4 420.957 2 9 0 0 10691.4 357.846 5 -10 0 0 2573.61 230.217 7 10 0 0 2485.87 247.835 2 10 0 0 2681.03 249.055 4 -10 0 0 2587.74 283.91 16 -11 0 0 24093.9 746.278 16 -11 0 0 22150.3 634.732 7 -12 0 0 22547.9 770.06 16 -12 0 0 20698.2 653.02 7 -13 0 0 14.2176 137.58 7 -13 0 0 73.8918 193.482 16 -14 0 0 577.754 154.771 7 -14 0 0 457.21 225.718 16 -15 0 0 15665.9 752.396 16 -16 0 0 2848.58 361.171 14 -16 0 0 2023.58 345.168 16 -17 0 0 641.908 251.894 14 -17 0 0 987.773 287.624 16 -18 0 0 16920.7 835.098 16 -18 0 0 14764.5 756.45 14 -19 0 0 808.758 267.213 14 -19 0 0 819.359 280.841 16 -20 0 0 5064.64 456.038 6 -20 0 0 3983.48 409.061 14 -20 0 0 4632.1 455.257 16 -21 0 0 1119.18 271.426 16 -21 0 0 935.321 246.891 6 -22 0 0 4035.61 382.318 16 1 -1 0 3538.42 178.729 3 -1 1 0 3702.68 183.552 3 1 1 0 3691.88 170.069 5 -1 -1 0 3705.11 145.602 1 -1 1 0 3883.2 209.777 5 2 -1 0 18939.7 371.974 3 2 1 0 19182.7 309.132 5 -2 -1 0 19297.2 308.462 1 -2 1 0 20141.5 435.192 5 3 1 0 14290 290.87 1 3 1 0 15069.1 250.653 5 -3 1 0 15149.3 404.773 5 3 -1 0 14835.8 342.897 3 -4 1 0 644.97 132.522 4 -4 1 0 723.183 160.862 5 4 1 0 901.953 121.747 1 5 1 0 666.319 123.922 1 -5 -1 0 635.491 130.495 2 -5 1 0 470.351 152.633 5 5 -1 0 485.501 142.505 5 -5 1 0 534.468 135.696 4 -6 1 0 468.579 157.574 5 -6 -1 0 657.912 134.11 2 6 -1 0 695.489 152.449 5 6 1 0 516.886 128.412 1 -6 1 0 550.114 147.133 4 7 -1 0 445.88 135.105 5 7 1 0 169.545 122.868 1 -7 -1 0 522.742 142.12 2 -7 1 0 430.098 152.63 4 -7 1 0 242.464 151.321 5 -8 1 0 141.852 149.816 5 8 -1 0 328.507 152.944 2 -8 1 0 121.082 141.129 7 8 -1 0 544.039 140.411 5 8 1 0 449.944 143.263 1 -8 -1 0 422.4 148.32 2 -9 1 0 774.888 177.085 7 -9 1 0 655.142 177.104 5 -9 -1 0 782.613 178.92 8 9 1 0 462.228 147.693 1 -9 -1 0 908.198 177.087 17 9 -1 0 447.63 165.655 2 -10 -1 0 5110.86 327.424 8 -10 1 0 4966.04 357.128 7 -10 1 0 5134.9 381.724 16 -10 -1 0 5030.27 380.365 16 -10 -1 0 4986.5 352.992 17 -10 1 0 5597.48 383.682 14 10 1 0 5050.9 331.467 1 -11 1 0 211.629 162.244 7 -11 1 0 90.4889 157.26 14 -11 1 0 230.165 191.609 16 -11 -1 0 -95.1157 150.05 8 -11 -1 0 245.731 172.078 17 -11 -1 0 334.601 203.395 16 -12 1 0 1928.65 265.364 7 -12 1 0 1889.77 279.395 14 -12 1 0 1398.75 280.253 16 -12 -1 0 2224.95 308.62 16 -12 -1 0 2061.04 281.164 17 -13 -1 0 441.323 187.173 17 -13 1 0 628.682 222.24 14 -13 -1 0 325.203 208.84 16 -13 1 0 566.981 233.275 16 -14 1 0 -140.647 211.372 16 -14 -1 0 320.064 226.275 16 -14 1 0 246.359 176.096 12 -14 1 0 -40.6186 194.524 14 -15 1 0 7284.59 526.525 12 -15 -1 0 6225.87 509.5 16 -15 1 0 6318.67 501.947 14 -15 1 0 6380.94 522.044 16 -16 1 0 7047.03 536.726 12 -16 -1 0 6695.73 543.572 16 -16 1 0 6002.01 502.618 14 -16 1 0 6153.84 528.544 16 -17 1 0 47.9291 206.904 14 -17 1 0 -163.83 199.495 12 -17 1 0 -198.146 237.733 16 -17 -1 0 202.385 236.438 16 -18 -1 0 1823.3 347.501 16 -18 1 0 1619.33 314.376 12 -18 1 0 2885.25 402.598 16 -18 1 0 2329.68 349.559 14 -19 -1 0 107.123 214.648 16 -19 1 0 661.918 266.974 16 -20 1 0 2127.48 346.99 16 -20 -1 0 1886.66 317.855 14 -20 -1 0 1695.45 322.748 16 -21 -1 0 -586.038 223.235 14 -21 1 0 -209.989 172.218 6 -22 -1 0 636.54 231.192 16 0 2 0 3926.48 262.671 3 0 2 0 3739.74 259.561 5 -1 -2 0 2025.09 160.903 1 -1 2 0 1614.42 210.259 5 -1 2 0 1838.03 198.56 3 1 2 0 1779.12 194.449 5 1 2 0 1590.99 191.221 3 -2 2 0 2102.21 236.273 5 2 2 0 2066.18 216.016 3 2 2 0 2056.08 193.967 5 2 -2 0 1785.71 203.213 3 -2 -2 0 1871.88 152.823 1 3 2 0 5840.07 329.694 3 -3 2 0 5298.38 334.776 5 3 -2 0 5417.38 303.617 3 -3 -2 0 5148.82 233.561 1 3 2 0 5264.57 261.202 5 4 2 0 171.203 106.343 5 -4 2 0 416.53 174.811 5 4 -2 0 250.818 130.22 3 -5 2 0 12477.6 535.235 12 -5 2 0 12944.8 471.358 9 -5 -2 0 12929.4 501.271 11 5 -2 0 13233 467.088 3 -6 2 0 1196.06 191.116 9 -6 2 0 897.499 218.226 12 -6 -2 0 853.706 171.073 17 -6 -2 0 948.313 198.16 11 -7 -2 0 4061.15 285.832 15 -7 2 0 4660.98 376.939 12 -7 -2 0 4342.3 328.616 17 -7 2 0 4628.9 324.391 9 -8 -2 0 5487.89 338.426 15 -8 -2 0 5327.61 379.558 17 -8 2 0 5600.42 426.285 12 -8 2 0 5985.53 368.41 9 -9 -2 0 67.341 139.129 15 -9 -2 0 48.3649 139.198 17 -9 2 0 190.177 188.421 12 -10 2 0 7030.97 504.231 12 -10 -2 0 7325.16 439.831 8 -10 -2 0 7076.41 464.672 17 -10 2 0 6994.39 474.098 14 -11 2 0 721.996 233.235 12 -11 -2 0 646.174 202.308 17 -11 -2 0 253.626 179.663 8 -11 2 0 782.431 237.29 14 -12 -2 0 2036.84 340.239 16 -12 2 0 1571.99 290.966 14 -12 -2 0 1219.8 246.774 8 -12 -2 0 1304.55 258.965 17 -12 2 0 1501.01 298.965 12 -13 2 0 470.417 244.969 12 -13 2 0 595.767 250.785 14 -13 -2 0 434.169 243.366 16 -13 -2 0 330.28 201.044 8 -13 -2 0 425.651 205.634 17 -14 2 0 24.31 198.458 12 -14 -2 0 -235.812 239.898 16 -14 -2 0 -51.0646 158.887 8 -15 2 0 1097.05 303.971 12 -15 -2 0 1097.21 308.098 16 -16 -2 0 -146.782 237.718 16 -16 2 0 23.7662 202.628 12 -17 -2 0 635.846 283.042 16 -17 2 0 776.411 282.118 12 -18 -2 0 158.423 228.25 16 -18 2 0 -324.71 226.156 12 -19 -2 0 49.5697 211.246 16 -19 2 0 -326.442 233.72 12 -20 2 0 108.179 148.763 6 -20 -2 0 250.133 223.372 16 -20 2 0 -247.123 183.456 12 -21 -2 0 540.39 207.22 16 -1 -3 0 4141.85 342.026 11 1 -3 0 5213.92 369.231 11 -1 3 0 4983 363.464 12 -2 3 0 6939.96 441.995 12 2 -3 0 6777.36 408.331 11 -3 3 0 3475 346.445 12 3 -3 0 2403.47 259.195 11 -4 -3 0 -38.0422 159.561 11 -4 -3 0 297.162 185.501 15 -4 3 0 90.8579 154.346 12 -4 3 0 193.807 155.904 9 -5 -3 0 658.621 197.606 11 -5 3 0 687.774 219.841 12 -5 -3 0 686.525 194.909 15 -5 3 0 547.908 201.091 9 -5 -3 0 584.481 179.118 17 -6 3 0 810.134 239.074 12 -6 -3 0 787.686 223.012 11 -6 -3 0 1484.42 236.042 17 -6 3 0 1155.82 237.285 9 -6 -3 0 1135.5 233.617 15 -7 -3 0 1497.98 259.531 15 -7 3 0 1360.42 255.223 9 -7 3 0 1529.54 296.674 12 -7 -3 0 1588.29 254.593 17 -8 3 0 763.118 253.902 12 -8 -3 0 877.186 220.028 15 -8 -3 0 1044.62 227.356 17 -8 3 0 970.608 234.963 9 -9 -3 0 1968.85 300.149 17 -9 3 0 2028.64 353.703 12 -9 -3 0 2345.42 312.568 15 -10 -3 0 47.4975 173.494 17 -10 3 0 -100.432 209.55 12 -10 -3 0 138.338 167.349 15 -11 -3 0 21524.8 905.071 17 -11 -3 0 20468.7 845.472 8 -11 3 0 18939.8 936.12 12 -12 -3 0 8202.71 594.193 17 -12 -3 0 8666.58 584.88 8 -12 3 0 7492.23 619.877 12 -12 -3 0 8123.87 642.608 16 -13 3 0 2306.82 385.493 12 -13 -3 0 2707.95 371.75 8 -13 -3 0 2349.13 409.716 16 -14 3 0 934.714 302.031 12 -14 -3 0 987.946 329.359 16 -14 -3 0 913.557 286.791 8 -15 -3 0 402.255 271.324 16 -15 3 0 600.088 264.48 12 -16 3 0 1207.15 215.95 6 -16 3 0 1155.81 297.968 12 -16 -3 0 1306.94 333.716 16 -17 3 0 795.053 262.237 12 -17 3 0 827.309 184.422 6 -17 -3 0 883.473 287.676 16 -18 -3 0 379.085 244.288 16 -18 3 0 645.631 227.409 12 -19 3 0 493.666 190.17 12 -19 -3 0 248.942 206.638 16 0 -4 0 1138.81 261.957 11 0 -4 0 1235.91 287.313 15 1 -4 0 339.701 202.949 11 1 -4 0 551.735 226.41 15 -1 -4 0 666.962 238.743 15 -1 -4 0 146.227 194.632 11 -2 4 0 -79.7322 206.065 9 -2 -4 0 -66.6939 180.689 15 -2 -4 0 -382.841 211.403 11 -3 4 0 75.9728 192.565 9 -3 -4 0 -46.7413 179.695 15 -3 -4 0 -75.5515 185.623 11 -4 -4 0 -194.183 202.965 15 -4 4 0 118.215 198.094 9 -4 4 0 337.833 209.68 12 -5 4 0 1783.11 317.348 9 -5 4 0 1743.12 305.42 12 -5 -4 0 1945.42 302.695 15 -6 4 0 2998.36 399.288 12 -6 4 0 3122.96 385.68 9 -6 -4 0 2689.67 345.01 15 -7 -4 0 -126.856 183.121 15 -7 4 0 -8.26107 182.159 9 -7 4 0 38.5612 187.04 12 -8 4 0 -107.154 211.44 12 -8 -4 0 289.374 192.255 15 -9 4 0 8759.18 640.978 12 -9 -4 0 6846.09 496.07 15 -10 -4 0 -280.972 253.113 8 -10 -4 0 -89.123 177.675 15 -10 4 0 -173.555 220.838 12 -11 4 0 167.483 216.657 12 -11 -4 0 345.871 285.595 16 -11 -4 0 93.6488 242.159 8 -12 4 0 190.5 194.278 12 -12 -4 0 26.7498 235.738 8 -12 -4 0 635.571 295.516 16 -13 -4 0 278.586 250.768 16 -13 4 0 1135.49 272.44 12 -14 -4 0 240.393 235.277 16 -14 4 0 153.675 175.147 12 -15 4 0 790.11 222.192 12 -15 -4 0 1525.27 305.78 16 1 -5 0 -5.97869 177.764 15 -1 -5 0 194.348 191.234 15 1 5 0 -281.386 189.212 9 -1 5 0 205.223 191.067 9 2 -5 0 1065.58 251.44 15 -2 5 0 1475.17 280.716 9 -2 -5 0 997.933 247.156 15 2 5 0 1409.53 283.597 9 -3 -5 0 529.782 211.591 15 3 -5 0 733.26 239.804 15 3 5 0 358.998 211.755 9 -3 5 0 597.016 218.475 9 4 5 0 1169.46 269.435 9 4 -5 0 1513.32 279.522 15 -4 -5 0 912.148 236.318 15 -4 5 0 1292.35 261.061 9 5 -5 0 163.664 177.36 15 -5 -5 0 113.153 157.027 15 -6 -5 0 -158.206 175.362 15 6 -5 0 -230.822 193.45 15 7 -5 0 1776.37 280.477 15 -7 -5 0 1229.89 229.287 15 8 -5 0 -182.418 163.483 15 -22 -1 1 -153.372 151.078 14 -22 -1 1 209.448 196.389 16 -22 1 1 118.649 166.24 6 -21 -1 1 135.622 199.25 16 -21 -1 1 -190.403 211.034 14 -20 -1 1 1791.63 330.814 16 -20 -1 1 1873.08 332.429 14 -20 1 1 1358.3 293.668 14 -19 1 1 389.183 221.226 12 -19 1 1 994.448 287.585 16 -19 1 1 180.547 219.086 14 -19 -1 1 618.478 260.212 16 -18 1 1 1989.75 342.404 16 -18 1 1 1717.56 334.237 12 -18 1 1 1783.16 342.976 14 -18 -1 1 2461.94 383.319 16 -17 1 1 2302.27 369.402 16 -17 -1 1 2523.85 378.823 16 -17 1 1 1781.64 331.84 14 -17 1 1 2877.7 384.976 12 -16 1 1 6793.07 532.138 12 -16 1 1 6209.64 525.004 14 -16 1 1 7629.59 565.735 16 -16 -1 1 6877.07 545.29 16 -15 1 1 235.763 222.799 16 -15 1 1 833.767 272.559 14 -15 -1 1 512.426 234.176 16 -14 1 1 1985.62 321.28 14 -14 1 1 2557.44 347.923 16 -14 -1 1 2520.13 341.762 16 -13 -1 1 3945.24 386.645 16 -13 1 1 4131.71 398.224 16 -13 1 1 4290.22 416.126 14 -12 1 1 9388.7 549.007 14 -12 -1 1 8974.87 525.62 16 -12 1 1 9056.67 522.979 16 -11 -1 1 7557.96 374.388 8 -11 1 1 6368.85 421.664 16 -11 -1 1 7125.47 450.22 16 -11 1 1 7376.5 474.651 14 -11 -1 1 6345.61 416.567 17 -10 -1 1 24977.3 733.08 17 -10 -1 1 25517.2 621.963 8 -10 1 1 26003.6 794.397 14 -10 1 1 26974.5 732.284 5 -9 1 1 6576.69 373.263 5 9 1 -1 7697.04 362.73 1 9 -1 -1 6528.17 368.987 2 -9 -1 1 7259.8 389.69 17 -9 -1 1 7719.19 347.499 2 -8 1 1 -10.4335 139.302 5 -8 1 1 389.048 149.133 7 -8 -1 1 185.775 121.042 2 -8 1 1 184.553 145.886 4 8 1 -1 143.545 118.421 1 -7 -1 1 4061.91 230.946 2 7 1 -1 4006.89 234.857 1 -7 1 1 3806.53 272.204 5 -7 1 1 3755.35 260.887 4 -6 1 1 4054.07 248.629 4 -6 -1 1 4056.88 210.949 2 6 1 -1 3842.19 206.423 1 -6 1 1 3670.13 259.921 5 -5 1 1 22333.1 486.165 4 -5 -1 1 22735 414.205 2 -5 1 1 23143.9 545.423 5 5 1 -1 23262.3 398.178 1 -4 1 1 -28.0389 136.314 5 4 1 -1 44.8566 73.3709 1 -4 1 1 60.009 113.276 4 3 1 -1 108732 579.988 5 -3 1 1 110205 1039.28 5 3 -1 -1 107621 928.479 3 -2 -1 1 18770.4 230.419 1 2 -1 -1 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-2 -13 1327.42 280.574 11 10 -2 -13 979.94 278.573 10 10 2 -13 1316.42 246.923 13 9 -2 -13 2231.12 332.002 11 9 -2 -13 2301.83 365.644 10 9 2 -13 2309.72 306.79 13 8 -2 -13 224.822 215.476 11 8 -2 -13 281.003 206.295 10 8 2 -13 697.481 226.949 13 7 -2 -13 -258.053 191.821 11 7 -2 -13 -72.589 209.695 10 7 2 -13 342.488 199.624 13 6 2 -13 756.302 237.469 10 6 -2 -13 928.212 231.645 11 6 -2 -13 803.759 283.861 10 6 2 -13 958.381 248.901 13 5 2 -13 1455.42 299.679 10 5 -2 -13 1955.84 369.193 10 5 2 -13 1745.5 300.753 13 4 -2 -13 753.398 278.15 10 4 2 -13 1094.6 269.058 13 4 2 -13 1027.65 252.687 10 3 -2 -13 -65.2092 214.192 10 3 2 -13 242.565 208.507 13 2 -2 -13 96.4229 212.145 10 2 2 -13 307.722 210.145 13 1 -2 -13 207.193 244.491 10 1 2 -13 227.505 206.899 13 0 -2 -13 2811.92 387.084 17 0 -2 -13 3017.03 422.476 10 0 2 -13 2619.84 356.267 13 -1 -2 -13 5004.12 487.056 17 -1 -2 -13 4837.99 419.133 13 -1 -2 -13 4959.89 491.487 10 -1 2 -13 4932.18 457.194 13 -2 -2 -13 134.27 192.19 17 -2 -2 -13 -4.46405 152.583 13 -2 2 -13 -91.2975 182.993 13 -3 -2 -13 1753.95 312.788 17 -3 -2 -13 1536.11 280.724 13 -3 2 -13 1696.21 305.458 13 -4 -2 -13 -156.698 171.271 17 -4 -2 -13 187.925 188.22 13 -4 2 -13 238.035 201.765 13 -5 -2 -13 246.275 161.507 17 -5 -2 -13 377.942 189.594 13 -5 2 -13 342.569 196.08 13 -6 -2 -13 520.916 195.671 13 -6 2 -13 124.773 180.31 13 12 -3 -13 -17.5579 128.444 11 11 -3 -13 279.834 170.953 11 11 3 -13 -103.478 116.019 13 10 -3 -13 -106.762 169.873 11 10 3 -13 -228.476 142.153 13 9 -3 -13 289.685 190.426 11 9 3 -13 128.113 152.986 13 8 -3 -13 340.186 188.327 11 8 3 -13 -111.322 157.064 13 7 3 -13 584.641 189.577 10 7 -3 -13 218.396 186.432 11 7 3 -13 274.801 170.669 13 6 -3 -13 -17.2731 159.324 11 6 3 -13 169.511 157.563 13 5 -3 -13 -118.764 173.199 11 5 3 -13 26.6334 152.463 13 4 -3 -13 677.338 224.512 17 4 -3 -13 774.326 228.181 11 4 3 -13 1021.81 233.75 13 3 -3 -13 838.595 249.251 17 3 3 -13 681.295 210.168 13 2 -3 -13 -209.991 191.419 17 2 3 -13 97.8156 171.814 13 1 -3 -13 867.84 247.758 17 1 3 -13 1032.7 239.335 13 0 -3 -13 630.892 227.059 17 0 3 -13 749.097 206.068 13 -1 -3 -13 145.407 191.058 17 -1 3 -13 -262.249 158.508 13 -2 -3 -13 485.08 188.199 17 -2 3 -13 437.947 176.122 13 -3 -3 -13 -124.657 163.934 17 17 0 -14 -36.5063 132.894 10 16 0 -14 370.637 179.883 10 15 0 -14 1303.76 267.802 10 14 0 -14 11028.3 646.766 10 13 0 -14 273.623 202.761 10 12 0 -14 88.9932 186.736 10 11 0 -14 -30.8473 206.203 10 10 0 -14 250.486 222.206 10 9 0 -14 1400.95 309.793 10 8 0 -14 1879.98 351.823 10 7 0 -14 1863.07 339.054 10 6 0 -14 2056.64 362.391 10 5 0 -14 640.27 225.479 13 5 0 -14 -50.4696 209.514 10 4 0 -14 1115.26 248.417 13 4 0 -14 995.085 274.382 10 3 0 -14 323.88 217.071 13 3 0 -14 -3.85591 193.525 10 2 0 -14 988.912 273.799 13 2 0 -14 75.4598 219.521 10 1 0 -14 -160.321 198.127 13 1 0 -14 -110.711 209.412 10 0 0 -14 453.346 237.891 13 0 0 -14 233.59 200.122 10 -1 0 -14 1184.72 262.072 10 -1 0 -14 927.876 272.005 13 -2 0 -14 2006.6 335.353 13 -3 0 -14 282.951 217.508 13 -4 0 -14 6670.47 527.282 13 -5 0 -14 -73.2755 194.714 13 -6 0 -14 2787.89 344.111 13 -7 0 -14 3444.68 354.973 13 17 -1 -14 -59.1966 156.747 11 17 1 -14 -35.3236 142.815 10 16 -1 -14 933.974 210.37 11 16 1 -14 682.284 214.12 10 15 -1 -14 595.49 188.433 11 15 -1 -14 96.5674 154.71 10 15 1 -14 387.032 205.344 10 14 1 -14 -136.43 175.998 10 14 -1 -14 61.7286 165.374 11 14 -1 -14 -290.12 202.668 10 13 1 -14 1055.17 276.054 10 -13 -1 14 913.838 241.749 15 13 -1 -14 956.222 228.485 11 13 -1 -14 1444.19 276.581 10 12 1 -14 149.887 190.091 10 -12 -1 14 208.973 179.012 15 12 -1 -14 -116.589 130.898 11 12 -1 -14 307.358 207.389 10 11 -1 -14 7688.88 572.703 10 11 1 -14 6608.61 536.376 10 10 -1 -14 799.41 269.879 10 10 1 -14 980.074 266.56 10 9 -1 -14 559.175 244.736 10 9 1 -14 575.024 243.466 10 8 -1 -14 776.372 262.547 10 8 1 -14 1363.09 298.882 10 7 1 -14 1319.58 273.684 13 7 -1 -14 1126.52 300.777 10 7 1 -14 1418.36 298.6 10 6 1 -14 185.38 197.399 13 6 -1 -14 536.809 260.972 10 6 1 -14 205.922 220.668 10 5 1 -14 1183.55 269.767 13 5 -1 -14 1051.27 300.263 10 5 1 -14 804.1 252.957 10 4 -1 -14 192.57 219.204 10 4 1 -14 217.094 201.844 13 4 1 -14 103.567 202.997 10 3 -1 -14 975.743 303.121 10 3 1 -14 948.022 256.339 13 3 1 -14 892.011 251.158 10 2 -1 -14 966.233 231.257 13 2 -1 -14 620.304 258.332 10 2 1 -14 627.256 238.876 13 2 1 -14 200.877 195.693 10 1 -1 -14 487.78 214.97 13 1 -1 -14 82.9119 235.27 10 1 1 -14 233.043 207.654 13 0 -1 -14 586.88 245.764 13 0 -1 -14 126.428 210.64 10 0 1 -14 150.799 205.382 13 -1 -1 -14 4576.27 430.827 17 -1 -1 -14 5893.41 494.14 13 -1 -1 -14 5120.68 486.977 10 -1 1 -14 6261.26 512.959 13 -2 -1 -14 239.973 149.6 17 -2 -1 -14 -125.949 207.012 10 -2 -1 -14 196.761 198.383 13 -2 1 -14 462.418 225.969 13 -3 -1 -14 2752.39 317.44 17 -3 -1 -14 2615.58 329.013 10 -3 -1 -14 3422.28 394.218 13 -3 1 -14 3325.61 386.802 13 -4 -1 -14 271.151 198.861 13 -4 1 -14 130.274 196.383 13 -5 -1 -14 -177.409 198.808 13 -5 1 -14 515.594 222.665 13 -6 -1 -14 195.881 170.47 13 -6 1 -14 610.743 210.929 13 -7 -1 -14 -124.68 150.517 13 -7 1 -14 271.009 183.248 13 15 2 -14 460.203 180.808 10 14 2 -14 -32.1689 170.618 10 -14 -2 14 408.311 172.587 15 14 -2 -14 180.867 161.831 11 13 2 -14 195.075 171.111 10 -13 -2 14 41.2878 156.116 15 12 2 -14 206.948 180.921 10 12 -2 -14 122.979 154.852 11 12 -2 -14 266.408 166.098 10 11 2 -14 962.02 256.662 10 11 -2 -14 730.225 207.152 11 11 -2 -14 823.976 238.273 10 10 2 -14 94.3767 176.063 10 10 -2 -14 -300.629 162.351 11 10 -2 -14 274.58 193.218 10 9 2 -14 1353 266.602 10 9 -2 -14 1224.52 238.078 11 9 -2 -14 1376.24 289.741 10 9 2 -14 1596.69 253.215 13 8 2 -14 1673.01 292.42 10 8 -2 -14 1187.08 274.406 10 8 2 -14 1859.24 275.625 13 7 -2 -14 280.796 217.813 10 7 2 -14 -172.163 166.432 13 7 2 -14 -47.4036 162.66 10 6 -2 -14 1518.13 324.677 10 6 2 -14 1149.24 253.115 13 6 2 -14 1545.87 285.768 10 5 -2 -14 1394.23 306.982 10 5 2 -14 1506.94 272.568 13 5 2 -14 1086.78 233.902 10 4 -2 -14 222.508 231.944 10 4 2 -14 21.036 184.423 13 3 -2 -14 1206.66 309.884 10 3 2 -14 1129.92 260.876 13 2 -2 -14 886.636 282.452 10 2 2 -14 483.415 214.538 13 1 -2 -14 674.607 237.364 17 1 -2 -14 359.43 222.8 10 1 2 -14 565.852 220.371 13 0 -2 -14 5861.37 492.605 17 0 -2 -14 5799.34 509.641 10 0 2 -14 5687.07 461.348 13 -1 -2 -14 -91.8374 166.002 17 -1 2 -14 -88.4497 172.416 13 -2 -2 -14 92.5324 157.067 17 -2 -2 -14 254.334 160.276 13 -2 2 -14 527.63 204.401 13 -3 -2 -14 848.038 220.626 17 -3 -2 -14 356.909 152.641 13 -3 2 -14 998.502 242.123 13 -4 -2 -14 1490.17 228.755 17 -4 -2 -14 1229.82 223.146 13 -4 2 -14 1515.8 250.463 13 7 -3 -14 628.831 193.878 17 7 3 -14 831.109 179.144 13 6 -3 -14 -147.357 148.974 17 6 3 -14 614.945 177.762 13 5 -3 -14 774.035 211.352 17 5 3 -14 535.358 182.004 13 4 -3 -14 119.084 130.663 17 4 3 -14 325.362 164.29 13 3 -3 -14 384.892 179.293 17 3 3 -14 31.2082 146.427 13 2 -3 -14 288.919 153.903 17 2 3 -14 84.3305 146.068 13 15 1 -15 237.358 173.546 10 14 -1 -15 173.396 147.504 10 14 1 -15 69.714 159.321 10 13 -1 -15 1341 250.411 10 13 1 -15 928.484 247.716 10 12 -1 -15 272.099 177.343 10 12 1 -15 337.784 199.699 10 11 -1 -15 526.653 216.967 10 11 1 -15 -10.2791 177.454 10 10 -1 -15 260.027 201.359 10 10 1 -15 -87.1326 175.896 10 9 -1 -15 600.549 248.532 10 9 1 -15 885.814 243.724 10 8 -1 -15 6.46356 190.284 10 8 1 -15 52.1342 179.688 10 7 -1 -15 119.682 204.065 10 7 1 -15 -46.8041 181.374 10 6 1 -15 173.668 189.236 13 6 -1 -15 334.053 225.726 10 6 1 -15 186.772 194.555 10 5 -1 -15 1.48766 213.362 10 5 1 -15 129.653 172.259 13 5 1 -15 -54.4162 177.278 10 4 -1 -15 26.7305 217.771 10 4 1 -15 -38.8004 166.692 13 4 1 -15 290.509 202.114 10 3 -1 -15 694.354 250.013 10 3 1 -15 407.716 195.593 13 3 1 -15 880.725 224.806 10 2 -1 -15 3145.4 404.067 10 2 1 -15 3274.45 374.285 13 1 -1 -15 1238.5 258.32 17 1 -1 -15 1005.68 231.73 13 1 -1 -15 1136.86 274.968 10 1 1 -15 912.349 247.689 13 0 -1 -15 1153.58 231.76 17 0 -1 -15 799.672 221.564 13 0 -1 -15 911.67 247.964 10 0 1 -15 1366.44 274.385 13 -1 -1 -15 2785.85 314.153 17 -1 1 -15 2895.47 354.651 13 -1 -1 -15 2185.61 312.548 10 -1 -1 -15 1928.32 293.89 13 -2 -1 -15 685.812 204.316 13 -2 1 -15 172.846 182.39 13 -3 -1 -15 149.57 160.186 13 -3 1 -15 1423.43 259.268 13 -4 -1 -15 122.383 145.678 13 -4 1 -15 163.771 168.964 13 12 2 -15 310.464 160.88 10 11 -2 -15 -267.93 142.948 10 11 2 -15 727.697 200.73 10 10 -2 -15 0.57624 146.922 10 10 2 -15 -126.98 171.067 10 9 -2 -15 598.213 217.978 10 9 2 -15 653.043 200.829 10 8 -2 -15 -54.7526 174.157 10 8 2 -15 -326.993 175.054 10 7 -2 -15 397.524 212.203 10 7 2 -15 768.175 195.874 13 7 2 -15 552.57 187.994 10 6 -2 -15 137.037 201.467 10 6 2 -15 39.8633 154.194 13 6 2 -15 -432.935 184.505 10 5 -2 -15 201.098 178.989 10 5 2 -15 -8.0239 168.407 13 4 -2 -15 454.239 231.952 10 4 2 -15 877.36 207.932 13 3 -2 -15 355.382 177.308 17 3 -2 -15 243.97 213.379 10 3 2 -15 142.868 172.221 13 2 -2 -15 499.614 192.022 17 2 -2 -15 725.909 228.305 10 2 2 -15 427.475 194.155 13 1 -2 -15 13.0635 153.871 17 1 2 -15 237.676 174.273 13 0 -2 -15 2558.71 300.958 17 0 2 -15 2222.25 291.683 13 -1 2 -15 277.349 162.484 13 13 0 -16 3263.51 334.437 10 12 0 -16 540.813 194.347 10 11 0 -16 908.668 228.874 10 10 0 -16 -187.721 182.451 10 9 0 -16 710.161 230.682 10 8 0 -16 2858.05 347.553 10 7 0 -16 653.447 228.06 10 6 0 -16 698.265 222.44 10 5 0 -16 1527.61 282.664 10 4 0 -16 404.585 210.366 10 3 0 -16 791.113 196.276 13 3 0 -16 716.16 225.681 10 2 0 -16 4609.09 377.337 13 2 0 -16 4560.24 388.775 10 1 0 -16 1758.21 263.217 13 0 0 -16 413.303 174.685 13 -1 0 -16 138.743 156.431 13 13 1 -16 191.616 153.819 10 12 -1 -16 106.358 148.25 10 12 1 -16 99.4 156.984 10 11 -1 -16 93.7663 151.089 10 11 1 -16 -129.015 146.792 10 10 -1 -16 948.027 231.553 10 10 1 -16 810.046 214.276 10 9 -1 -16 -39.5216 164.076 10 9 1 -16 -150.281 171.236 10 8 -1 -16 276.386 195.337 10 8 1 -16 -100.908 163.176 10 7 -1 -16 -14.5529 202.399 10 7 1 -16 17.0547 149.107 10 6 -1 -16 102.451 180.047 10 6 1 -16 540.52 173.594 10 5 -1 -16 80.6336 192.412 10 5 1 -16 455.785 171.915 13 4 -1 -16 748.828 211.844 10 4 1 -16 992.363 215.423 13 3 -1 -16 44.6393 127.646 17 3 -1 -16 309.285 203.44 10 3 1 -16 281.003 172.634 13 2 -1 -16 317.878 138.467 17 2 -1 -16 220.996 183.734 10 2 1 -16 17.066 150.155 13 1 -1 -16 969.486 229.303 10 1 1 -16 1317.78 237.765 13 0 1 -16 347.326 166.351 13 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _shelx_res_file ; TITL rjg120010new in P2(1)/c CELL 1.54184 20.83794 4.784457 14.872548 90 105.5722 90 ZERR 4 0.004325 0.000932 0.00401 0 0.0233 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 64 56 24 4 EQIV $1 +X,1.5-Y,0.5+Z EQIV $2 +X,-1+Y,+Z EQIV $3 +X,1.5-Y,-0.5+Z L.S. 8 PLAN 2 TEMP -123 HTAB C8 N3 HTAB N1 N4_$1 HTAB N1 O_$2 HTAB N2 O_$3 REM P2(1)/c (#14 in standard setting) BOND $H CONF fmap -2 acta REM I:/SERVICE_IN/rjg120010/struct/tmp/rjg120010_twin1abs.hkl WGHT 0.081100 0.003500 FVAR 3.37223 O 4 0.166696 0.504997 0.702848 11.00000 0.05498 0.03260 = 0.04086 -0.00124 0.00483 -0.00096 N1 3 0.215575 0.083386 0.726494 11.00000 0.04745 0.03397 = 0.04937 -0.00273 0.00772 0.00136 H1A 2 0.240045 0.140083 0.786203 11.00000 0.08640 H1B 2 0.209021 -0.090636 0.711280 11.00000 0.05156 N2 3 0.205434 0.819019 0.397724 11.00000 0.03331 0.04106 = 0.02962 0.00398 -0.00081 -0.00581 H2 2 0.193785 0.908096 0.337935 11.00000 0.04407 N3 3 0.286604 0.766218 0.539527 11.00000 0.03160 0.03405 = 0.03189 0.00138 0.00365 -0.00463 N4 3 0.297864 1.096634 0.420685 11.00000 0.03211 0.03293 = 0.03373 -0.00037 0.00672 -0.00287 N5 3 0.382624 0.755836 0.672423 11.00000 0.03155 0.03289 = 0.03610 0.00332 0.00483 -0.00152 N6 3 0.446454 1.080626 0.627815 11.00000 0.02786 0.03828 = 0.03836 0.00081 0.00287 -0.00443 C1 1 0.169164 0.258492 0.678360 11.00000 0.03961 0.03082 = 0.03981 0.00028 0.01065 -0.00796 C2 1 0.118928 0.143281 0.593526 11.00000 0.04306 0.03615 = 0.04582 -0.00110 0.00957 -0.01071 AFIX 23 H2A 2 0.075340 0.126038 0.607779 11.00000 -1.20000 H2B 2 0.133072 -0.046662 0.580601 11.00000 -1.20000 AFIX 0 C3 1 0.110093 0.320793 0.506310 11.00000 0.03820 0.03162 = 0.04117 -0.00880 0.00673 -0.00449 C4 1 0.049477 0.328670 0.439592 11.00000 0.03791 0.04657 = 0.05589 -0.00329 0.00838 -0.01189 AFIX 43 H4 2 0.012693 0.225984 0.448649 11.00000 -1.20000 AFIX 0 C5 1 0.042421 0.487063 0.359226 11.00000 0.03661 0.05868 = 0.04576 0.00285 -0.00463 -0.01149 AFIX 43 H5 2 0.001137 0.487600 0.312467 11.00000 -1.20000 AFIX 0 C6 1 0.094651 0.642457 0.347025 11.00000 0.03633 0.04677 = 0.03940 0.00161 -0.00090 -0.00617 AFIX 43 H6 2 0.089223 0.750952 0.291990 11.00000 -1.20000 AFIX 0 C7 1 0.155715 0.642780 0.414679 11.00000 0.03285 0.03404 = 0.03463 -0.00582 0.00515 -0.00381 C8 1 0.162917 0.475689 0.492248 11.00000 0.02944 0.03740 = 0.03624 -0.00400 0.00139 -0.00471 AFIX 43 H8 2 0.205002 0.466268 0.537142 11.00000 -1.20000 AFIX 0 C9 1 0.265379 0.894267 0.455404 11.00000 0.02875 0.03318 = 0.03856 -0.00282 0.00724 0.00016 C10 1 0.346507 0.853011 0.587365 11.00000 0.03021 0.03349 = 0.03265 -0.00202 0.00453 -0.00056 C11 1 0.385848 1.052670 0.560176 11.00000 0.03003 0.03186 = 0.03518 -0.00084 0.00503 -0.00097 C12 1 0.358409 1.175714 0.473152 11.00000 0.03203 0.03116 = 0.03714 -0.00147 0.00998 -0.00056 C13 1 0.441103 0.899864 0.691841 11.00000 0.02779 0.04060 = 0.03705 0.00029 0.00402 -0.00217 AFIX 43 H13 2 0.475534 0.871613 0.747665 11.00000 -1.20000 AFIX 0 C14 1 0.360043 0.548219 0.729286 11.00000 0.03763 0.04119 = 0.03792 0.00566 0.00359 -0.00238 AFIX 137 H14A 2 0.332306 0.408527 0.688506 11.00000 -1.50000 H14B 2 0.333937 0.640817 0.766511 11.00000 -1.50000 H14C 2 0.398748 0.456132 0.770963 11.00000 -1.50000 AFIX 0 C15 1 0.394883 1.385526 0.439373 11.00000 0.03377 0.03435 = 0.03622 0.00116 0.00425 0.00132 C16 1 0.431477 1.554208 0.421072 11.00000 0.03897 0.04452 = 0.04070 0.00567 0.00464 -0.00129 H16 2 0.461621 1.686635 0.410760 11.00000 0.08368 HKLF 4 REM rjg120010new in P2(1)/c REM R1 = 0.0559 for 1481 Fo > 4sig(Fo) and 0.0947 for all 2226 data REM 225 parameters refined using 0 restraints END WGHT 0.0811 0.0035 REM Highest difference peak 0.200, deepest hole -0.273, 1-sigma level 0.053 Q1 1 0.3373 0.9082 0.5105 11.00000 0.05 -0.27 Q2 1 0.0954 0.5675 0.4566 11.00000 0.05 -0.23 REM The information below was added by Olex2. REM REM R1 = 0.0559 for 1481 Fo > 4sig(Fo) and 0.0947 for all 7158 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.20, deepest hole -0.27 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0947 REM R1_gt = 0.0559 REM wR_ref = 0.1575 REM GOOF = 1.087 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 7158 REM Reflections_gt = 1481 REM Parameters = n/a REM Hole = 0.20 REM Peak = -0.27 REM Flack = n/a ; _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. ; _shelxl_version_number 2013-3 _database_code_depnum_ccdc_archive 'CCDC 949815'