#------------------------------------------------------------------------------ #$Date: 2024-12-21 04:46:35 +0200 (Sat, 21 Dec 2024) $ #$Revision: 296941 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573524.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1573524 loop_ _publ_author_name 'Patyk-Kaźmierczak, Ewa' 'Szymańska, Kornelia' 'Kaźmierczak, Michał' _publ_section_title ; Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4'-pyridyl)ethane cocrystals. ; _journal_issue 1 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524011734 _journal_volume 12 _journal_year 2025 _chemical_formula_moiety 'C12 H12 N2, C4 H6 O4' _chemical_formula_sum 'C16 H18 N2 O4' _chemical_formula_weight 302.32 _chemical_name_systematic '4,4'-Ethane-1,2-diyldipyridine succinic acid' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2023-08-24 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817) ; _cell_angle_alpha 90 _cell_angle_beta 114.0(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.44(9) _cell_length_b 4.4104(11) _cell_length_c 18.97(3) _cell_measurement_reflns_used 540 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 23.9380 _cell_measurement_theta_min 2.3120 _cell_volume 1257(8) _computing_cell_refinement 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _diffrn_ambient_pressure 3470000 _diffrn_ambient_temperature 295(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.0169 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 0.244 _diffrn_measured_fraction_theta_max 0.224 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -52.00 27.00 1.00 35.00 -- -26.40 39.00 -12.00 79 2 \w -16.00 17.00 1.00 35.00 -- -26.40 -67.00 23.00 33 3 \w -38.00 -9.00 1.00 35.00 -- -26.40 77.00 150.00 29 4 \w -32.00 47.00 1.00 35.00 -- -26.40 -26.00-171.00 79 5 \w -97.00 -18.00 1.00 35.00 -- -26.40 135.00 -57.00 79 6 \w -4.00 17.00 1.00 35.00 -- -26.40 -57.00-150.00 21 7 \w -27.00 39.00 1.00 35.00 -- -26.40 -39.00 12.00 66 8 \w 5.00 37.00 1.00 35.00 -- -26.40-114.00-135.00 32 9 \w 5.00 37.00 1.00 35.00 -- -26.40-114.00 45.00 32 10 \w -38.00 27.00 1.00 35.00 -- 27.26 39.00 -12.00 65 11 \w -22.00 52.00 1.00 35.00 -- 27.26 -39.00 12.00 74 12 \w -14.00 52.00 1.00 35.00 -- 27.26 -39.00-167.00 66 13 \w -112.00 -68.00 1.00 35.00 -- -26.40 178.00 90.00 44 14 \w -63.00 -2.00 1.00 35.00 -- -26.40 67.00 157.00 61 15 \w -18.00 22.00 1.00 35.00 -- 27.26 53.00 -17.00 40 16 \w -29.00 4.00 1.00 35.00 -- 27.26 97.00 143.00 33 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, EosS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0467288000 _diffrn_orient_matrix_UB_12 -0.0176020000 _diffrn_orient_matrix_UB_13 0.0114898000 _diffrn_orient_matrix_UB_21 0.0075969000 _diffrn_orient_matrix_UB_22 0.1387372000 _diffrn_orient_matrix_UB_23 0.0204307000 _diffrn_orient_matrix_UB_31 0.0030787000 _diffrn_orient_matrix_UB_32 -0.0785584000 _diffrn_orient_matrix_UB_33 0.0335243000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0945 _diffrn_reflns_av_unetI/netI 0.0950 _diffrn_reflns_Laue_measured_fraction_full 0.244 _diffrn_reflns_Laue_measured_fraction_max 0.224 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 1431 _diffrn_reflns_point_group_measured_fraction_full 0.244 _diffrn_reflns_point_group_measured_fraction_max 0.224 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.304 _diffrn_reflns_theta_min 2.351 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.116 _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.998 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model (Absorb Angel (2004) J. Appl. Cryst. 37:486-492) ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.598 _exptl_crystal_description plate _exptl_crystal_F_000 640 _exptl_crystal_recrystallization_method ;Single crystals were grown by slow evaporation of a solution obtained dissolving 4,4'-ethane-1,2-diyldipyridine and succinic acid in 1:1 mol ratio in hot methanol 99.8%. ; _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.162 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 289 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.108 _refine_ls_R_factor_all 0.1214 _refine_ls_R_factor_gt 0.0663 _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^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1559 _refine_ls_wR_factor_ref 0.1866 _reflns_Friedel_coverage 0.000 _reflns_number_gt 181 _reflns_number_total 289 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yc5049.cif _cod_data_source_block ETYSUC_347 _cod_original_cell_volume 1256(8) _cod_database_code 1573524 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C4O4H6, N2C12H12' _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. ; _shelx_estimated_absorpt_t_max 0.998 _shelx_estimated_absorpt_t_min 0.978 _exptl_oxdiff_absorpt_process_details ; Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) ; _diffrn_ambient_pressure_su 20000 _diffrn_orient_matrix_axis[1] matrixX _diffrn_orient_matrix_axis[2] matrixY _diffrn_orient_matrix_axis[3] matrixZ _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 O(H) groups 2. Restrained distances N1-C2 1.337 with sigma of 0.02 O1A-C1A 1.308 with sigma of 0.02 N1-C6 1.337 with sigma of 0.02 O2A-C1A 1.214 with sigma of 0.02 3.a Secondary CH2 refined with riding coordinates: C2A(H2AA,H2AB), C7(H7A,H7B) 3.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6) 3.c Idealised tetrahedral OH refined as rotating group: O1A(H1A) ; _shelx_res_file ; etysuc_347_2.res created by SHELXL-2014/7 TITL etysuc_347_2_a.res in I2/a REM Old TITL ETYSUC_347_2 in I2/a REM SHELXT solution in I2/a REM R1 0.222, Rweak 0.469, Alpha 0.121, Orientation as input REM Formula found by SHELXT: C5 N2 O4 CELL 0.71073 16.44 4.4104 18.9736 90 114.032 90 ZERR 4 0.0934 0.0011 0.0308 0 0.407 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H N O UNIT 64 72 8 16 DFIX 1.337 N1 C2 DFIX 1.308 O1A C1A DFIX 1.337 N1 C6 DFIX 1.214 O2A C1A L.S. 100 PLAN 5 SIZE 0.02 0.09 0.19 TEMP 22(2) CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT 0 1 11 OMIT 0 1 13 OMIT 0 4 10 OMIT 1 3 10 OMIT 2 3 7 OMIT 3 3 4 REM REM REM WGHT 0.091600 FVAR 0.57733 N1 3 0.390234 0.474903 0.147071 11.00000 0.03553 C2 1 0.336208 0.633636 0.087792 11.00000 0.03488 AFIX 43 H2 2 0.275290 0.599726 0.070344 11.00000 -1.20000 AFIX 0 C3 1 0.364857 0.846348 0.050347 11.00000 0.03025 AFIX 43 H3 2 0.324183 0.961149 0.010414 11.00000 -1.20000 AFIX 0 C4 1 0.458964 0.888371 0.074025 11.00000 0.02329 C5 1 0.517172 0.723811 0.136621 11.00000 0.03148 AFIX 43 H5 2 0.578624 0.745817 0.154921 11.00000 -1.20000 AFIX 0 C6 1 0.477181 0.519833 0.171013 11.00000 0.01956 AFIX 43 H6 2 0.514805 0.409349 0.213554 11.00000 -1.20000 AFIX 0 C1A 1 0.251356 0.039839 0.173693 11.00000 0.02505 O1A 4 0.334173 0.099848 0.212541 11.00000 0.03795 AFIX 147 H1A 2 0.348557 0.244087 0.192836 11.00000 -1.50000 AFIX 0 C2A 1 0.216051 -0.200728 0.210349 11.00000 0.02397 AFIX 23 H2AA 2 0.198361 -0.376164 0.176636 11.00000 -1.20000 H2AB 2 0.163448 -0.123611 0.215440 11.00000 -1.20000 AFIX 0 O2A 4 0.205054 0.162751 0.114299 11.00000 0.03654 C7 1 0.492081 1.093311 0.029611 11.00000 0.02414 AFIX 23 H7A 2 0.547033 1.189700 0.063851 11.00000 -1.20000 H7B 2 0.448475 1.250191 0.004578 11.00000 -1.20000 AFIX 0 HKLF 4 REM etysuc_347_2_a.res in I2/a REM R1 = 0.0663 for 181 Fo > 4sig(Fo) and 0.1214 for all 289 data REM 46 parameters refined using 4 restraints END WGHT 0.0916 0.0000 REM Highest difference peak 0.162, deepest hole -0.323, 1-sigma level 0.050 Q1 1 0.2500 0.8387 0.0000 10.50000 0.05 0.16 Q2 1 0.3244 0.9829 0.0587 11.00000 0.05 0.15 Q3 1 0.2665 1.0047 0.0426 11.00000 0.05 0.14 Q4 1 0.2500 1.2392 0.0000 10.50000 0.05 0.14 Q5 1 0.3479 1.2521 0.0174 11.00000 0.05 0.13 ; _shelx_res_checksum 22418 _shelx_hkl_file ; 0 0 -2 316.61 36.74 0 0 2 269.61 25.01 0 0 -4 2439.25 169.22 0 0 -6 234.67 55.87 0 1 1 1125.85 67.82 0 -1 -1 1087.34 79.03 0 1 -1 1084.98 74.24 0 -1 -1 1118.48 67.74 0 -1 1 1152.34 73.44 0 1 -1 1038.27 76.09 0 -1 1 980.54 64.15 0 1 1 1074.69 72.35 0 1 1 1294.10 68.74 0 1 -1 1331.40 71.94 0 1 1 1267.00 73.42 0 1 1 1094.65 72.56 0 -1 -1 1100.50 69.87 0 -1 -3 756.95 54.17 0 1 -3 790.74 65.81 0 1 -3 875.81 70.39 0 1 3 814.13 56.28 0 -1 3 787.90 61.26 0 1 -3 1150.78 63.70 0 -1 -3 779.53 81.86 0 -1 -3 766.97 52.17 0 -1 -3 844.71 78.74 0 1 3 694.25 54.65 0 1 3 694.72 52.74 0 1 5 646.01 59.15 0 1 5 549.78 45.31 0 -1 -5 698.91 91.17 0 1 -5 781.39 54.66 0 -1 -5 580.19 45.73 0 -1 5 557.59 54.01 0 -1 -7 1743.08 177.24 0 1 7 1429.99 85.90 0 -1 -7 1513.72 86.38 0 -1 -9 334.16 32.15 0 1 9 241.95 37.01 0 -1 -9 396.98 91.32 0 1 9 280.57 30.21 0 1 11 3.97 5.84 0 1 13 3.15 6.46 0 2 0 134.93 29.47 0 -2 0 140.52 29.28 0 -2 0 124.95 21.11 0 2 0 175.57 32.34 0 -2 0 144.77 29.02 0 2 0 132.43 26.51 0 2 0 121.20 30.40 0 -2 2 131.07 26.29 0 -2 -2 110.16 23.88 0 -2 -2 129.18 32.22 0 2 -2 110.63 29.20 0 -2 2 150.57 24.15 0 2 2 109.35 27.58 0 -2 -2 136.45 30.55 0 -2 -2 125.55 24.14 0 2 -2 171.79 31.73 0 -2 2 103.96 22.96 0 2 2 123.79 23.13 0 2 2 110.65 25.54 0 2 2 99.12 22.84 0 2 -2 98.62 26.64 0 2 -4 7.88 5.67 0 2 -4 -16.56 12.22 0 -2 -4 -9.63 9.13 0 2 4 -8.57 6.71 0 -2 4 -6.33 4.95 0 2 4 13.83 11.96 0 2 -4 1.80 2.63 0 -2 -4 -2.19 5.54 0 -2 -4 -15.71 25.27 0 2 4 -3.68 2.13 0 -2 -6 856.22 70.62 0 2 -6 874.90 75.96 0 2 6 759.66 72.28 0 2 6 700.58 73.32 0 -2 -6 885.87 125.24 0 -2 -6 839.97 86.44 0 -2 -6 778.99 71.24 0 -2 6 660.79 76.11 0 2 6 814.33 86.35 0 -2 -8 339.20 41.37 0 2 -8 250.85 39.37 0 2 8 279.25 50.19 0 2 8 279.17 39.73 0 -2 -8 299.41 60.29 0 2 8 259.08 42.05 0 -2 -8 354.66 84.92 0 -2 -10 91.17 34.76 0 2 10 78.92 23.60 0 -2 -12 382.31 90.05 0 -3 -1 533.67 72.35 0 3 1 537.55 72.07 0 3 1 499.27 77.32 0 -3 1 537.64 74.42 0 3 -1 421.52 71.42 0 3 1 453.78 75.51 0 3 1 462.53 63.36 0 3 -1 443.90 73.25 0 3 -1 591.46 77.14 0 3 -1 500.34 72.51 0 -3 3 204.19 47.73 0 3 3 132.01 38.44 0 -3 -3 147.40 37.29 0 3 -3 229.93 51.89 0 3 3 99.13 30.78 0 3 -3 147.58 47.39 0 3 3 143.41 40.61 0 3 -3 306.41 61.44 0 -3 3 178.18 43.14 0 3 -3 118.17 41.23 0 3 5 8.26 6.30 0 3 5 4.46 10.06 0 -3 5 11.66 10.46 0 3 -5 22.17 20.41 0 -3 5 18.68 18.54 0 3 -5 7.70 14.40 0 -3 -5 36.43 14.36 0 -3 -7 31.21 15.09 0 -3 7 2.69 12.18 0 3 7 13.53 11.53 0 3 7 19.56 20.22 0 3 7 25.14 16.59 0 3 9 -1.01 15.30 0 3 9 2.92 4.16 0 4 0 30.85 18.17 0 4 0 49.71 27.92 0 -4 0 61.42 28.74 0 4 0 64.97 30.73 0 4 0 90.87 40.54 0 4 -2 145.05 52.62 0 4 2 230.64 59.74 0 -4 2 201.95 58.62 0 4 2 341.35 79.29 0 4 -2 193.04 55.73 0 4 2 195.32 60.65 0 4 -2 257.81 57.83 0 -4 -2 272.20 60.65 0 4 -2 278.46 69.70 0 4 4 59.80 30.17 0 -4 -4 95.90 38.69 0 4 4 141.76 51.69 0 4 4 72.50 32.25 0 4 -4 29.22 26.21 0 -4 4 22.32 20.22 0 4 6 492.15 88.55 0 4 6 624.46 109.68 0 -4 -6 706.20 95.12 0 4 6 538.94 94.76 0 4 8 -2.94 4.92 0 4 8 25.16 20.26 0 4 10 -10.94 16.64 0 5 1 80.33 62.01 0 5 1 38.08 24.63 0 -5 -1 116.51 51.64 0 5 3 -14.09 25.39 0 5 3 -6.83 11.76 0 -5 -3 5.47 24.94 0 5 5 -27.15 27.62 0 -5 -5 8.67 11.76 0 5 5 6.14 17.25 0 5 7 10.33 16.61 0 5 7 -1.09 23.52 0 5 9 11.41 26.17 -1 0 15 -11.73 8.71 -1 0 13 4.22 0.56 -1 0 11 3.23 6.96 1 0 -11 -8.69 24.00 1 0 -9 15.88 20.33 -1 0 9 8.95 12.98 1 0 -7 22.59 18.78 -1 0 7 -6.77 9.38 -1 0 5 5.79 6.30 1 0 -5 -10.79 12.41 -1 0 5 -3.40 5.70 -1 0 5 1.43 6.90 1 0 -5 -6.73 17.82 1 0 -3 3.35 2.37 -1 0 3 -0.73 2.03 1 0 -3 -2.38 3.70 -1 0 3 1.92 3.28 -1 0 3 0.93 3.10 1 -1 -14 -28.15 29.95 -1 -1 14 -1.51 10.68 1 -1 -12 22.40 9.01 1 -1 -12 -5.95 26.77 -1 -1 12 -0.54 7.76 -1 1 12 16.36 12.35 -1 -1 10 218.31 26.29 -1 1 10 204.48 26.87 -1 -1 10 184.96 45.60 -1 1 10 197.48 34.23 1 -1 -10 177.99 65.68 1 -1 -10 213.10 60.53 -1 1 8 605.61 46.80 -1 1 8 638.15 57.71 1 -1 -8 709.04 95.13 -1 1 8 623.83 62.02 1 -1 -8 817.55 52.96 -1 -1 8 667.65 51.47 1 -1 -8 590.65 106.85 -1 -1 8 604.05 76.68 -1 1 8 610.12 52.31 1 1 -8 778.08 109.79 1 1 -8 836.49 48.67 -1 -1 6 1853.40 107.99 -1 1 6 2316.32 126.28 -1 1 6 1935.41 111.62 -1 -1 6 1896.90 137.79 -1 1 6 1996.43 149.66 1 1 -6 2478.03 107.40 -1 1 6 1874.47 102.78 -1 1 6 1765.65 139.80 1 1 -6 1863.14 156.28 1 -1 -6 1961.62 105.85 1 -1 -6 2344.09 110.28 1 -1 -6 1921.32 153.67 1 -1 -6 1732.07 170.73 -1 1 6 1915.54 107.37 1 1 -6 1941.34 124.87 1 -1 -6 2071.23 155.73 1 1 -6 1811.61 118.72 1 1 -4 2771.31 122.50 -1 1 4 2655.84 128.85 -1 -1 4 2174.15 138.86 -1 1 4 2715.33 154.38 -1 1 4 2652.34 131.43 -1 1 4 2331.60 142.37 1 -1 -4 2264.29 120.99 1 1 -4 2301.32 148.13 1 -1 -4 2400.14 147.92 1 1 -4 2266.67 126.57 -1 1 4 2103.14 112.91 -1 -1 4 2430.12 124.65 1 -1 -4 2231.66 155.72 1 1 -4 2356.02 133.73 -1 1 4 2284.41 128.15 1 1 -2 2954.20 149.56 -1 1 2 2964.98 150.71 -1 1 2 3189.83 161.34 1 1 -2 3088.11 149.46 -1 -1 2 2856.25 149.67 1 -1 -2 3013.95 151.37 -1 1 2 3246.61 150.01 -1 1 2 3074.95 161.75 1 -1 -2 2538.22 166.25 1 1 -2 2940.73 144.07 1 1 -2 2948.11 153.17 -1 -1 2 2874.89 142.67 -1 -1 2 2924.54 146.79 1 1 -2 2877.25 161.31 -1 -1 0 4.64 3.60 -1 1 0 1.08 4.67 1 1 0 -1.48 4.19 -1 1 0 6.20 2.72 1 1 0 -0.79 6.32 -1 -1 0 1.47 3.79 1 1 2 523.33 43.09 1 1 2 541.00 50.96 -1 -1 -2 421.55 40.00 -1 -1 -2 548.64 44.49 -1 -1 -4 -1.69 2.19 1 1 4 -1.66 1.61 -1 -1 -6 181.10 25.61 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681.34 154.57 3 -2 -15 546.47 120.77 3 2 -15 521.18 147.04 -3 -2 15 561.11 97.49 3 -2 -13 41.02 50.80 3 -2 -13 78.42 39.93 3 2 -13 28.78 42.27 -3 -2 13 85.22 36.28 3 -2 -11 36.16 37.63 -3 2 11 15.63 9.96 3 -2 -11 6.30 7.21 3 2 -11 24.49 14.72 3 2 -11 -29.51 23.81 3 2 -11 19.16 12.70 -3 -2 11 15.27 18.58 -3 2 11 2.44 10.07 -3 2 11 1.07 12.91 -3 2 9 1870.72 131.94 -3 -2 9 2123.30 132.09 3 2 -9 1700.32 125.50 3 2 -9 2448.83 234.07 3 -2 -9 1962.06 187.12 3 2 -9 2041.60 143.68 -3 -2 9 2034.08 163.15 -3 2 9 1893.34 167.45 3 2 -9 1916.80 149.51 -3 2 9 2080.04 182.96 3 -2 -9 1957.05 126.74 3 2 -9 2199.46 188.40 3 2 -9 1949.12 140.46 3 2 -7 180.73 34.42 -3 2 7 166.36 30.53 3 2 -7 161.43 33.62 3 -2 -7 150.93 29.25 3 2 -7 142.52 31.25 3 -2 -7 143.60 46.00 -3 2 7 187.45 27.50 3 2 -7 151.64 32.81 3 2 -7 210.93 55.01 -3 -2 7 153.99 30.93 -3 2 7 133.14 31.85 -3 -2 7 180.12 39.08 3 2 -7 127.37 32.00 -3 2 7 137.36 39.19 -3 -2 7 176.62 30.11 3 2 -5 0.79 8.64 -3 2 5 9.98 6.70 3 -2 -5 15.43 8.39 3 2 -5 21.76 8.66 3 -2 -5 41.91 29.11 3 2 -5 13.23 11.78 3 2 -5 42.88 22.81 -3 -2 5 20.07 9.32 -3 -2 5 25.61 11.95 -3 -2 5 16.90 5.07 -3 -2 5 32.03 13.13 3 2 -5 21.19 14.95 3 2 -3 1077.13 91.19 -3 -2 3 1294.16 96.60 3 2 -3 1076.64 98.54 -3 -2 3 1117.34 67.83 -3 -2 3 987.25 82.03 -3 -2 3 1210.91 94.70 3 2 -1 1435.59 109.74 3 2 -1 1315.76 116.53 -3 -2 1 1618.69 114.15 3 2 1 147.73 31.40 -3 -2 -1 175.77 32.66 3 -3 -16 -2.48 45.82 -3 -3 16 -18.81 12.01 -3 -3 14 -33.80 15.80 3 3 -14 -17.65 21.77 3 -3 -12 -0.45 14.97 -3 3 12 -8.28 16.28 3 3 -12 -36.25 28.40 -3 -3 12 2.18 14.94 3 3 -10 80.16 37.87 3 -3 -10 24.42 18.90 -3 3 10 25.89 16.55 -3 -3 10 34.05 20.76 3 -3 -10 18.83 8.33 3 3 -10 65.36 26.36 -3 -3 10 11.08 11.79 3 -3 -10 32.51 17.48 3 3 -10 28.94 11.38 -3 3 8 397.63 64.44 -3 -3 8 417.68 62.69 3 3 -8 407.78 68.97 3 3 -8 355.11 67.01 3 -3 -8 400.41 83.30 3 3 -8 400.40 68.18 -3 -3 8 528.54 80.56 3 3 -8 427.85 74.47 3 -3 -8 324.62 54.61 3 -3 -8 274.62 82.99 -3 3 6 33.18 18.39 3 3 -6 24.29 8.57 3 -3 -6 11.87 10.28 3 -3 -6 18.75 13.39 3 3 -6 34.71 21.78 -3 -3 6 32.73 21.27 3 3 -6 36.34 21.10 -3 -3 6 52.78 23.71 3 3 -4 208.54 48.00 3 3 -4 232.17 53.65 -3 -3 4 294.47 50.39 3 3 -4 216.52 51.00 -3 -3 4 211.19 41.09 -3 -3 4 236.41 46.21 3 3 -2 72.20 26.81 -3 -3 2 65.95 28.17 3 3 -2 48.09 22.69 3 3 -2 58.21 25.86 -3 -3 2 44.63 17.79 -3 -3 0 264.40 49.06 3 3 0 235.95 49.33 3 3 0 215.10 51.81 3 3 0 266.44 54.36 -3 -3 0 234.54 43.68 3 3 2 -6.77 16.98 3 3 2 -20.52 23.27 -3 -3 -2 -12.60 14.11 3 3 4 28.40 20.57 3 3 4 4.09 4.06 -3 4 11 4.90 11.45 -3 -4 11 35.11 22.53 -3 -4 9 20.21 24.50 3 4 -9 -4.64 14.48 3 4 -9 -19.10 32.50 3 4 -7 72.22 36.37 3 4 -7 96.30 37.87 3 4 -7 85.05 36.58 -3 -4 7 118.95 43.82 3 4 -5 42.78 30.44 -3 -4 5 52.75 26.84 3 4 -5 32.94 31.28 3 4 -5 45.92 24.94 3 4 -3 -1.81 12.48 3 4 -3 4.64 8.81 -3 -4 3 51.08 33.40 3 4 -3 -8.63 28.53 3 4 -1 2.33 15.28 3 4 -1 -14.92 20.04 -3 -4 1 -22.80 17.72 3 4 -1 -1.58 21.92 -3 -4 1 -24.29 9.79 3 4 1 -2.30 7.28 3 4 1 6.38 21.51 3 4 1 32.66 33.33 -3 -4 -1 20.07 13.18 3 4 3 48.19 26.39 3 4 3 85.20 37.12 -3 -4 -3 150.93 43.87 -3 -5 8 68.90 47.64 3 5 -6 -34.32 24.63 -3 -5 6 -1.48 19.72 3 5 -6 58.17 45.24 3 5 -6 55.78 39.83 -3 -5 4 48.95 29.66 3 5 -4 3.28 28.38 3 5 -4 25.18 37.06 3 5 -4 11.65 26.32 3 5 -2 177.33 114.23 3 5 -2 251.36 152.06 3 5 0 67.47 41.70 3 5 0 -33.31 46.92 3 5 2 209.16 76.66 4 0 -22 12.68 50.04 4 0 -20 837.56 182.33 -4 0 20 54.94 23.93 4 0 -18 37.73 45.61 4 0 -18 151.31 79.19 -4 0 18 67.55 25.35 4 0 -16 212.86 82.11 4 0 -16 176.19 78.71 -4 0 16 165.02 45.09 4 0 -14 302.91 87.51 4 0 -14 207.66 71.95 -4 0 14 276.45 53.29 -4 0 14 231.87 61.03 -4 0 14 159.24 54.34 4 0 -12 2.27 8.94 4 0 -12 -5.48 7.02 -4 0 12 9.99 15.57 -4 0 12 18.90 15.53 -4 0 12 8.61 13.56 4 0 -10 106.03 31.90 4 0 -10 97.31 43.22 -4 0 10 108.99 36.85 -4 0 10 110.61 34.46 -4 0 10 69.08 22.01 -4 0 10 108.77 10.53 4 0 -8 111.05 34.13 4 0 -8 151.39 46.97 -4 0 8 115.99 31.27 -4 0 8 111.66 31.17 4 1 -21 13.70 46.13 -4 -1 21 -12.47 23.82 4 -1 -21 -97.34 75.12 4 -1 -19 134.95 81.44 4 -1 -19 53.05 50.16 4 1 -19 55.19 72.99 -4 -1 19 93.22 31.12 4 -1 -17 309.23 109.69 4 -1 -17 163.53 56.12 4 1 -17 391.79 121.12 4 1 -17 301.99 131.32 -4 -1 17 225.81 58.47 4 -1 -15 46.82 66.80 4 1 -15 21.62 11.19 4 -1 -15 10.29 11.84 4 1 -15 44.01 49.95 -4 -1 15 20.15 15.67 -4 1 15 4.02 8.69 4 1 -13 15.03 20.99 4 -1 -13 10.31 18.75 4 -1 -13 12.32 13.38 4 1 -13 12.67 37.29 -4 -1 13 -6.74 9.59 -4 1 13 7.82 8.52 -4 1 13 14.48 19.09 4 -1 -13 -36.55 36.72 -4 1 11 -6.56 3.98 4 -1 -11 5.21 18.19 4 1 -11 -3.49 3.37 4 -1 -11 -11.56 9.01 4 1 -11 8.59 33.40 -4 1 11 7.09 9.20 4 1 -11 -8.88 8.48 -4 -1 11 -6.06 11.17 -4 -1 11 8.53 15.35 -4 1 11 3.97 9.38 -4 -1 11 9.10 0.97 4 1 -11 7.85 16.84 -4 1 9 19.94 8.58 4 -1 -9 3.95 4.15 4 1 -9 10.37 3.52 4 -1 -9 0.61 4.92 4 1 -9 6.22 14.04 4 1 -9 -6.68 22.53 -4 1 9 3.95 7.18 -4 -1 9 13.69 16.89 4 1 -9 19.22 9.16 -4 -1 9 18.57 13.32 -4 1 9 18.41 12.39 -4 -1 9 6.70 3.36 -4 -1 9 13.17 5.89 4 1 -7 2195.09 118.35 4 1 -7 1983.62 179.38 -4 -1 7 2235.85 152.88 -4 -1 7 2383.67 149.17 -4 -1 7 2369.77 153.03 -4 -1 7 1932.48 118.43 4 2 -20 17.40 27.30 -4 -2 20 11.97 18.01 4 2 -18 -33.21 55.51 -4 -2 18 23.21 14.08 4 -2 -16 -17.15 32.71 4 2 -16 35.43 59.79 -4 -2 16 13.64 23.94 4 -2 -14 816.28 157.80 4 -2 -14 1031.04 148.25 4 2 -14 1156.09 198.23 -4 -2 14 1025.73 130.17 -4 2 14 883.24 133.59 -4 2 12 534.50 61.64 4 -2 -12 639.23 105.82 4 2 -12 783.53 141.91 -4 -2 12 618.42 92.20 4 2 -12 533.35 72.41 -4 2 12 450.86 88.18 -4 2 12 670.24 107.59 4 -2 -12 491.44 114.02 -4 2 10 148.54 31.39 4 2 -10 122.06 30.17 4 2 -10 220.86 61.69 4 2 -10 129.84 62.44 4 -2 -10 131.64 27.68 4 -2 -10 104.42 35.76 -4 2 10 162.92 46.44 4 2 -10 110.91 30.92 -4 -2 10 144.86 41.47 -4 2 10 134.32 43.82 4 -2 -8 1410.28 169.48 4 2 -8 2180.16 203.98 -4 -2 8 2110.94 156.67 4 2 -8 1972.04 147.44 -4 -2 8 1734.39 145.81 -4 -2 8 2094.57 146.08 4 2 -8 1846.71 167.16 -4 -2 8 1972.22 127.25 4 2 -8 2057.88 139.00 4 2 -6 218.49 36.23 -4 -2 6 179.92 34.81 -4 -2 6 232.59 42.00 -4 -2 6 270.05 37.84 -4 -2 6 225.30 38.32 4 2 -4 131.12 30.66 -4 -2 4 148.57 24.87 -4 -2 4 152.55 31.56 4 -3 -17 -77.12 79.13 4 3 -17 -73.43 46.01 -4 -3 17 47.58 35.41 4 3 -15 19.43 24.78 -4 -3 15 22.78 22.23 4 -3 -13 25.19 51.46 -4 3 13 99.86 40.56 4 -3 -13 19.76 22.07 4 3 -13 22.61 13.28 -4 -3 13 42.01 35.19 4 -3 -11 27.83 30.12 -4 3 11 58.58 24.72 -4 -3 11 91.99 28.56 4 -3 -11 150.71 55.04 4 3 -11 90.15 34.93 -4 -3 11 119.05 42.11 -4 3 11 87.88 48.16 -4 -3 9 205.81 43.11 4 3 -9 209.59 49.97 4 3 -9 164.54 45.52 -4 -3 9 208.28 51.97 4 3 -7 -10.46 8.67 -4 -3 7 5.47 7.20 4 3 -7 6.05 15.42 -4 -3 7 30.61 15.42 -4 -3 7 3.08 10.17 4 3 -5 56.98 27.15 4 3 -5 47.82 24.28 -4 -3 5 79.09 26.39 -4 -3 5 42.17 20.82 4 3 -3 150.09 36.96 4 3 -3 191.65 46.45 -4 -3 3 123.99 31.97 4 3 -1 441.23 69.10 4 3 -1 508.50 81.17 -4 -3 1 510.54 67.86 -4 -4 14 11.53 13.76 4 4 -12 21.62 16.34 -4 -4 12 12.38 2.20 4 4 -10 -3.83 35.23 4 4 -10 2.96 7.94 -4 -4 10 15.65 12.50 -4 -4 10 -3.65 16.00 4 4 -8 -6.83 28.89 -4 -4 8 38.35 17.76 4 4 -8 8.70 11.12 4 4 -6 -32.36 41.50 4 4 -6 36.05 33.28 -4 -4 6 35.26 23.13 4 4 -4 47.07 32.54 -4 -4 4 30.51 20.78 4 4 -2 88.49 36.57 4 4 -2 79.63 36.10 -4 -4 2 59.22 28.09 4 4 0 14.51 7.34 4 4 0 36.18 21.24 -4 -4 0 76.51 33.21 4 5 -9 -7.02 26.14 4 5 -7 -50.44 41.97 4 5 -7 10.42 22.12 4 5 -5 -25.00 41.01 4 5 -5 -11.02 36.88 4 5 -3 29.05 28.10 4 5 -3 19.61 33.45 5 0 -21 35.59 45.28 5 0 -21 9.56 32.88 -5 0 21 13.43 22.30 5 0 -19 -25.90 19.97 5 0 -19 -29.50 14.43 -5 0 19 17.48 15.58 5 0 -17 -12.06 17.62 5 0 -17 -3.02 35.47 -5 0 17 -6.31 16.98 5 0 -15 42.71 43.23 5 0 -15 -25.61 7.27 5 0 -15 -55.80 56.79 -5 0 15 25.74 25.09 -5 0 15 -9.68 8.16 -5 0 15 -16.97 7.15 5 0 -13 23.45 27.23 5 0 -13 39.86 43.03 -5 0 13 -21.40 25.26 -5 0 13 29.01 24.21 -5 0 13 -17.14 16.82 5 0 -11 -15.85 18.85 5 0 -11 8.66 11.40 -5 0 11 10.35 16.95 -5 0 11 4.30 14.16 5 -1 -22 -0.86 42.34 5 1 -22 93.87 55.29 5 -1 -22 62.31 89.57 -5 -1 22 -22.96 15.29 5 -1 -20 165.90 89.02 5 -1 -20 112.17 76.80 5 1 -20 87.75 76.80 5 1 -20 129.02 82.61 -5 -1 20 89.09 40.22 5 -1 -18 162.03 89.69 5 1 -18 52.82 23.61 5 -1 -18 117.60 51.30 5 1 -18 151.01 79.79 -5 -1 18 151.51 51.44 5 -1 -16 47.54 57.73 5 1 -16 58.42 55.02 5 -1 -16 108.21 47.08 5 -1 -16 55.25 32.08 5 1 -16 32.11 42.44 -5 -1 16 -8.00 17.87 -5 1 16 -4.37 19.42 -5 1 16 24.99 25.03 5 1 -14 43.18 30.01 5 -1 -14 79.85 26.29 5 -1 -14 92.23 36.26 5 1 -14 80.34 51.37 -5 1 14 83.65 38.12 -5 -1 14 115.90 36.91 -5 1 14 94.57 42.64 -5 -1 14 77.78 36.20 -5 -1 14 109.49 44.14 5 -1 -12 22.82 26.98 5 1 -12 5.46 11.32 5 1 -12 39.36 47.49 -5 1 12 -13.94 21.54 -5 -1 12 7.71 21.52 -5 1 12 0.81 16.34 -5 -1 12 1.68 3.55 -5 -1 12 13.57 14.15 5 1 -10 121.17 18.95 5 1 -10 75.11 27.60 5 1 -10 130.68 46.18 -5 -1 10 102.89 34.59 -5 -1 10 106.70 35.41 -5 -1 10 114.96 32.57 -5 -1 10 110.57 18.77 5 2 -21 -1.61 38.44 5 -2 -21 93.56 86.68 -5 -2 21 50.89 32.56 5 -2 -19 80.48 57.42 5 2 -19 -39.17 27.10 -5 -2 19 29.06 26.79 5 -2 -17 23.70 33.51 5 2 -17 122.96 61.05 -5 -2 17 130.62 49.15 5 -2 -15 33.34 16.61 5 -2 -15 -17.01 17.50 5 2 -15 -7.89 32.26 -5 -2 15 24.30 25.37 -5 2 15 -15.43 27.35 -5 2 15 -4.30 12.23 5 -2 -13 356.95 78.50 5 2 -13 538.45 128.89 -5 -2 13 482.26 80.85 -5 2 13 355.20 77.32 -5 2 13 405.16 84.85 5 2 -11 25.46 26.67 5 2 -11 39.40 23.06 -5 -2 11 50.49 25.99 -5 -2 11 12.35 5.04 -5 -2 11 1.12 9.18 -5 -2 11 26.16 20.27 5 2 -9 150.08 31.90 -5 -2 9 132.11 39.87 5 2 -9 168.06 34.99 -5 -2 9 178.09 41.21 -5 -2 9 209.17 45.40 -5 -2 9 150.04 29.43 5 2 -7 2440.33 158.13 -5 -2 7 2506.99 167.75 -5 -2 7 2258.77 153.56 -5 -2 7 2575.54 162.50 5 3 -18 77.26 74.41 -5 -3 18 9.42 17.52 5 3 -16 35.14 36.90 -5 -3 16 10.58 24.63 -5 -3 14 283.08 73.98 5 3 -12 61.95 28.77 -5 -3 12 67.56 34.61 5 3 -10 142.31 39.82 5 3 -10 153.78 43.22 -5 -3 10 229.35 56.44 5 3 -8 33.53 11.65 5 3 -8 69.62 26.70 -5 -3 8 67.28 23.82 -5 -3 8 36.66 17.86 5 3 -6 69.35 25.88 5 3 -6 76.70 26.61 -5 -3 6 92.96 30.02 -5 -4 15 188.82 68.18 5 4 -13 91.39 46.03 -5 -4 13 57.41 45.63 5 4 -11 44.32 26.12 -5 -4 11 61.09 42.40 5 4 -9 52.51 35.92 5 4 -9 15.48 21.22 5 4 -7 87.00 38.31 5 4 -7 36.67 19.08 5 4 -5 -11.29 15.29 5 4 -5 7.79 8.16 5 5 -8 -6.16 35.81 6 0 -22 65.38 69.20 6 0 -22 87.02 54.67 6 0 -20 -35.15 46.47 6 0 -20 -2.12 33.99 -6 0 20 -2.30 18.19 6 0 -18 419.28 117.90 6 0 -18 428.96 118.98 -6 0 18 372.93 73.12 6 0 -16 228.32 60.66 6 0 -16 201.26 79.31 -6 0 16 127.87 47.10 -6 0 16 196.65 65.81 6 0 -16 154.20 69.56 6 0 -14 259.96 61.88 6 0 -14 280.00 81.59 -6 0 14 225.49 61.58 -6 0 14 280.79 69.36 -6 -1 23 62.79 39.40 6 -1 -21 -50.67 38.23 6 1 -21 -33.49 50.89 6 1 -21 -58.18 57.92 -6 -1 21 13.94 11.11 6 -1 -19 225.57 82.68 6 1 -19 228.02 102.41 6 1 -19 338.93 111.46 -6 -1 19 209.75 56.98 6 1 -17 717.26 160.10 6 -1 -17 737.93 125.99 6 1 -17 736.91 171.52 -6 -1 17 731.54 105.00 -6 1 17 575.30 114.15 -6 1 17 728.70 124.25 6 -1 -17 547.09 133.83 6 -1 -15 74.60 41.81 6 1 -15 71.63 59.78 -6 1 15 47.24 22.43 -6 -1 15 77.99 47.01 -6 1 15 40.26 25.03 -6 -1 15 95.96 40.75 -6 -1 15 59.69 27.05 6 1 -15 73.11 53.11 6 1 -13 -10.05 7.15 -6 -1 13 5.39 14.10 -6 -1 13 6.80 11.16 -6 -1 13 -7.00 3.32 6 2 -20 28.12 66.68 -6 -2 20 23.24 20.37 6 2 -18 -28.38 17.66 -6 -2 18 -10.29 15.75 6 2 -16 64.90 54.54 -6 -2 16 2.20 3.89 6 2 -14 -47.19 48.47 -6 -2 14 17.89 17.48 6 2 -12 98.86 32.40 -6 -2 12 107.16 40.59 -6 -2 12 76.19 32.54 -6 -2 12 38.20 22.95 6 2 -10 78.90 21.75 -6 -2 10 55.42 20.93 -6 -2 10 80.32 26.65 -6 -2 10 98.06 26.84 6 3 -19 -45.26 21.54 6 3 -17 -29.52 41.20 -6 -3 17 63.64 39.37 -6 -3 15 183.02 59.74 6 3 -13 343.37 72.14 -6 -3 13 275.04 67.83 6 3 -11 145.92 43.70 6 3 -11 177.89 50.63 -6 -3 11 157.76 39.34 -6 -3 11 130.86 40.70 6 3 -9 22.87 21.31 6 3 -9 30.88 31.21 -6 -3 9 -11.57 14.51 -6 -4 16 627.34 129.11 6 4 -12 -6.21 19.63 6 4 -10 -14.03 33.84 7 0 -23 56.62 87.32 7 0 -21 1.11 41.11 7 0 -21 -71.02 74.01 7 0 -19 24.97 30.19 -7 0 19 11.23 14.94 -7 0 19 20.35 43.50 7 1 -22 31.67 66.80 7 1 -22 -34.80 17.12 7 1 -20 42.75 15.07 7 1 -20 102.80 65.48 -7 -1 20 90.10 40.08 7 1 -18 88.11 71.05 7 1 -18 197.46 95.78 -7 -1 18 68.88 27.54 7 1 -16 127.72 75.31 7 2 -21 -88.71 96.68 -7 -2 21 -0.83 27.64 7 2 -19 119.40 83.63 -7 -2 19 90.62 38.53 7 2 -17 34.25 31.36 -7 -2 17 31.09 12.02 -7 -2 15 -1.96 14.91 -7 -3 18 44.76 33.40 -7 -3 16 9.33 33.00 TITL ETYSUC_347_2 in I2/a REM I2/a (#15 in standard setting) CELL 0.71073 16.439978 4.410407 18.973588 90.0000 114.0318 90.0000 ZERR 3.00 0.093434 0.001109 0.030845 0.0000 0.4070 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O UNIT 48.00 54.00 6.00 12.00 SIZE 0.02 0.09 0.19 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 54326 _hp_anvil_anvil_thickness 1.95 _hp_anvil_material diamond _hp_cell_type 'Diamond anvil cell' _hp_open_angle 30.00 _ins_header ; TITL ETYSUC_347_2 in I2/a REM I2/a (#15 in standard setting) CELL 0.71073 16.439978 4.410407 18.973588 90.0000 114.0318 90.0000 ZERR 3.00 0.093434 0.001109 0.030845 0.0000 0.4070 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O UNIT 48.00 54.00 6.00 12.00 SIZE 0.02 0.09 0.19 TREF HKLF 4 END ; _olex2_exptl_crystal_mounting_method ;Single crystal grown at ambient conditions was mounted in Merrill-Bassett diamond anvil cell and compressed to 3.47(2) GPa. Daphne oil 7575 was used as hydrostatic medium. ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.211 _oxdiff_exptl_absorpt_empirical_full_min 0.494 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.3902(14) 0.4749(15) 0.1471(6) 0.036(3) Uiso 1 1 d D . . . . C2 C 0.3362(15) 0.6336(15) 0.0878(6) 0.035(3) Uiso 1 1 d D . . . . H2 H 0.2753 0.5997 0.0703 0.042 Uiso 1 1 calc R U . . . C3 C 0.365(2) 0.8463(19) 0.0503(7) 0.030(4) Uiso 1 1 d . . . . . H3 H 0.3242 0.9611 0.0104 0.036 Uiso 1 1 calc R U . . . C4 C 0.459(2) 0.8884(18) 0.0740(8) 0.023(3) Uiso 1 1 d . . . . . C5 C 0.5172(17) 0.7238(15) 0.1366(6) 0.031(3) Uiso 1 1 d . . . . . H5 H 0.5786 0.7458 0.1549 0.038 Uiso 1 1 calc R U . . . C6 C 0.4772(15) 0.5198(17) 0.1710(7) 0.020(3) Uiso 1 1 d D . . . . H6 H 0.5148 0.4093 0.2136 0.023 Uiso 1 1 calc R U . . . C1A C 0.2514(13) 0.0398(18) 0.1737(7) 0.025(3) Uiso 1 1 d D . . . . O1A O 0.3342(13) 0.0998(13) 0.2125(5) 0.038(2) Uiso 1 1 d D . . . . H1A H 0.3486 0.2441 0.1928 0.057 Uiso 1 1 calc R U . . . C2A C 0.2161(16) -0.2007(13) 0.2103(6) 0.024(2) Uiso 1 1 d . . . . . H2AA H 0.1984 -0.3762 0.1766 0.029 Uiso 1 1 calc R U . . . H2AB H 0.1634 -0.1236 0.2154 0.029 Uiso 1 1 calc R U . . . O2A O 0.2051(12) 0.1628(10) 0.1143(4) 0.0365(19) Uiso 1 1 d D . . . . C7 C 0.4921(16) 1.0933(15) 0.0296(6) 0.024(2) Uiso 1 1 d . . . . . H7A H 0.5470 1.1897 0.0639 0.029 Uiso 1 1 calc R U . . . H7B H 0.4485 1.2502 0.0046 0.029 Uiso 1 1 calc R U . . . 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' loop_ _axis.id _axis.type _axis.equipment _axis.parity _axis.depends_on _axis.zero _axis.vector[1] _axis.vector[2] _axis.vector[3] source . source . . . 0.99999988 0.00000000 -0.00049271 omega rotation goniometer -1 . -0.71463000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega -0.16291000 -0.76618634 0.00000000 0.64261846 phi rotation goniometer -1 kappa . 0.00013422 0.00000000 0.99999999 theta rotation goniometer -1 . -0.64400000 0.00000000 0.00000000 1.00000000 matrixX general general . phi . 1.00000000 0.00000000 0.00000000 matrixY general general . phi . 0.00000000 1.00000000 0.00000000 matrixZ general general . phi . 0.00000000 0.00000000 1.00000000 dacX translation general . phi . 0.00000000 1.00000000 0.00000000 dacY translation general . phi . -1.00000000 0.00000000 0.00000000 dacZ translation general . phi . 0.00000000 0.00000000 1.00000000 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -8 1 26 0.0701 9 -1 -26 0.0181 -6 -4 21 0.0896 6 -5 -17 0.0461 8 3 -25 0.0458 -5 5 17 0.0734 -22 -1 1 0.0010 21 0 -1 0.0170 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 C2 N1 C6 118.1(13) . . ? N1 C2 H2 118.2 . . ? N1 C2 C3 124(2) . . ? C3 C2 H2 118.2 . . ? C2 C3 H3 120.7 . . ? C2 C3 C4 118.7(19) . . ? C4 C3 H3 120.7 . . ? C3 C4 C7 119.9(18) . . ? C5 C4 C3 118.6(15) . . ? C5 C4 C7 121(3) . . ? C4 C5 H5 122.0 . . ? C4 C5 C6 116(2) . . ? C6 C5 H5 122.0 . . ? N1 C6 C5 125.0(14) . . ? N1 C6 H6 117.5 . . ? C5 C6 H6 117.5 . . ? O1A C1A C2A 113.4(12) . . ? O2A C1A O1A 124.3(13) . . ? O2A C1A C2A 122.3(17) . . ? C1A O1A H1A 109.5 . . ? C1A C2A C2A 113(2) . 7_545 ? C1A C2A H2AA 109.0 . . ? C1A C2A H2AB 109.0 . . ? C2A C2A H2AA 109.0 7_545 . ? C2A C2A H2AB 109.0 7_545 . ? H2AA C2A H2AB 107.8 . . ? C4 C7 C7 107.9(9) . 5_675 ? C4 C7 H7A 110.1 . . ? C4 C7 H7B 110.1 . . ? C7 C7 H7A 110.1 5_675 . ? C7 C7 H7B 110.1 5_675 . ? H7A C7 H7B 108.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C2 1.315(16) . ? N1 C6 1.33(2) . ? C2 H2 0.9300 . ? C2 C3 1.37(2) . ? C3 H3 0.9300 . ? C3 C4 1.44(5) . ? C4 C5 1.39(3) . ? C4 C7 1.482(18) . ? C5 H5 0.9300 . ? C5 C6 1.420(19) . ? C6 H6 0.9300 . ? C1A O1A 1.28(2) . ? C1A C2A 1.508(16) . ? C1A O2A 1.202(14) . ? O1A H1A 0.8200 . ? C2A C2A 1.53(3) 7_545 ? C2A H2AA 0.9700 . ? C2A H2AB 0.9700 . ? C7 C7 1.499(16) 5_675 ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? 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 N1 C2 C3 C4 3.5(15) . . . . ? C2 N1 C6 C5 -1.2(15) . . . . ? C2 C3 C4 C5 -3.5(17) . . . . ? C2 C3 C4 C7 173.7(6) . . . . ? C3 C4 C5 C6 1.4(13) . . . . ? C3 C4 C7 C7 -92(2) . . . 5_675 ? C4 C5 C6 N1 1.0(13) . . . . ? C5 C4 C7 C7 85(2) . . . 5_675 ? C6 N1 C2 C3 -1.2(14) . . . . ? O1A C1A C2A C2A 5.6(16) . . . 7_545 ? O2A C1A C2A C2A -173.7(11) . . . 7_545 ? C7 C4 C5 C6 -175.8(6) . . . . ? loop_ _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 -8.4844 1.2131 26.2666 -0.1160 0.6405 0.7592 8.5025 -0.9245 -26.4802 0.1093 -0.6047 -0.7889 -5.7863 -3.9884 20.5182 0.0356 -0.1781 0.9834 6.0985 -4.8708 -16.7176 0.1786 -0.9710 -0.1590 7.8422 3.2571 -25.0955 0.0208 -0.0013 -1.0730 -5.3024 4.7976 16.9681 -0.1373 0.9720 0.1756 -22.2307 -0.5088 0.6934 -1.0219 -0.2253 -0.0052 20.6406 0.4421 -0.9593 0.9457 0.1985 -0.0033 loop_ _hkl_oxdiff_h _hkl_oxdiff_k _hkl_oxdiff_l _hkl_oxdiff_f2 _hkl_oxdiff_sig _hkl_oxdiff_ba 0 0 -2 4205.92 488.078 2 0 0 2 3581.61 332.181 5 0 0 -4 32403.8 2247.91 2 0 0 -6 3117.43 742.223 2 0 1 1 14956.2 900.929 6 0 -1 -1 14444.6 1049.83 7 0 1 -1 14413.2 986.286 10 0 -1 -1 14858.3 899.845 12 0 -1 1 15308.1 975.535 1 0 1 -1 13792.7 1010.78 15 0 -1 1 13025.8 852.140 7 0 1 1 14276.6 961.146 10 0 1 1 17191.2 913.112 14 0 1 -1 17686.8 955.702 4 0 1 1 16831.2 975.354 4 0 1 1 14541.7 963.934 15 0 -1 -1 14619.4 928.204 1 0 -1 -3 10055.6 719.614 1 0 1 -3 10504.4 874.256 10 0 1 -3 11634.5 935.099 15 0 1 3 10815.2 747.630 15 0 -1 3 10466.7 813.742 1 0 1 -3 15287.4 846.201 4 0 -1 -3 10355.5 1087.39 2 0 -1 -3 10188.7 693.068 12 0 -1 -3 11221.4 1046.00 7 0 1 3 9222.61 725.958 4 0 1 3 9228.86 700.617 10 0 1 5 8581.78 785.776 4 0 1 5 7303.45 601.952 10 0 -1 -5 9284.58 1211.14 2 0 1 -5 10380.3 726.151 4 0 -1 -5 7707.38 607.486 12 0 -1 5 7407.27 717.423 1 0 -1 -7 23155.6 2354.52 2 0 1 7 18996.4 1141.17 10 0 -1 -7 20108.7 1147.45 12 0 -1 -9 4439.05 427.088 12 0 1 9 3214.15 491.681 5 0 -1 -9 5273.66 1213.12 2 0 1 9 3727.13 401.362 10 0 1 11 52.8019 77.5358 5 0 1 13 41.7983 85.8444 5 0 2 0 1792.41 391.506 10 0 -2 0 1866.68 388.960 1 0 -2 0 1659.83 280.450 5 0 2 0 2332.35 429.615 4 0 -2 0 1923.11 385.522 7 0 2 0 1759.29 352.150 6 0 2 0 1610.02 403.890 15 0 -2 2 1741.22 349.221 1 0 -2 -2 1463.35 317.225 1 0 -2 -2 1716.07 427.995 7 0 2 -2 1469.67 387.843 15 0 -2 2 2000.22 320.866 7 0 2 2 1452.70 366.429 15 0 -2 -2 1812.63 405.834 2 0 -2 -2 1667.89 320.630 12 0 2 -2 2282.15 421.478 4 0 -2 2 1381.02 304.979 5 0 2 2 1644.42 307.256 6 0 2 2 1469.89 339.301 4 0 2 2 1316.78 303.472 10 0 2 -2 1310.06 353.914 10 0 2 -4 104.738 75.2712 10 0 2 -4 -219.953 162.290 15 0 -2 -4 -127.988 121.336 12 0 2 4 -113.898 89.1700 15 0 -2 4 -84.1412 65.7062 1 0 2 4 183.707 158.834 10 0 2 -4 23.9352 34.8874 4 0 -2 -4 -29.1140 73.6574 1 0 -2 -4 -208.697 335.713 2 0 2 4 -48.9013 28.3445 4 0 -2 -6 11374.3 938.187 12 0 2 -6 11622.4 1009.12 4 0 2 6 10091.6 960.229 15 0 2 6 9306.72 974.034 10 0 -2 -6 11768.2 1663.79 2 0 -2 -6 11158.5 1148.35 16 0 -2 -6 10348.4 946.324 1 0 -2 6 8778.16 1011.02 1 0 2 6 10817.8 1147.13 4 0 -2 -8 4506.00 549.622 12 0 2 -8 3332.40 523.025 4 0 2 8 3709.65 666.775 4 0 2 8 3708.57 527.753 15 0 -2 -8 3977.48 800.946 16 0 2 8 3441.71 558.614 10 0 -2 -8 4711.47 1128.08 2 0 -2 -10 1211.16 461.706 16 0 2 10 1048.35 313.549 10 0 -2 -12 5078.71 1196.20 16 0 -3 -1 7089.46 961.060 1 0 3 1 7140.93 957.349 4 0 3 1 6632.48 1027.10 10 0 -3 1 7142.17 988.637 1 0 3 -1 5599.59 948.705 15 0 3 1 6028.20 1003.04 15 0 3 1 6144.37 841.718 6 0 3 -1 5896.91 973.141 10 0 3 -1 7857.17 1024.72 4 0 3 -1 6646.62 963.192 6 0 -3 3 2712.53 634.118 1 0 3 3 1753.62 510.639 15 0 -3 -3 1958.06 495.356 1 0 3 -3 3054.47 689.266 6 0 3 3 1316.87 408.863 4 0 3 -3 1960.51 629.511 10 0 3 3 1905.05 539.438 10 0 3 -3 4070.40 816.180 4 0 -3 3 2367.06 573.135 5 0 3 -3 1569.83 547.651 15 0 3 5 109.688 83.6794 15 0 3 5 59.2516 133.624 4 0 -3 5 154.959 139.017 5 0 3 -5 294.564 271.104 10 0 -3 5 248.105 246.230 1 0 3 -5 102.232 191.360 4 0 -3 -5 483.899 190.748 1 0 -3 -7 414.663 200.404 1 0 -3 7 35.7951 161.762 5 0 3 7 179.725 153.113 15 0 3 7 259.780 268.634 10 0 3 7 334.009 220.324 4 0 3 9 -13.4676 203.192 4 0 3 9 38.8538 55.2433 10 0 4 0 409.801 241.355 15 0 4 0 660.405 370.846 6 0 -4 0 815.866 381.728 1 0 4 0 863.073 408.228 4 0 4 0 1207.14 538.586 10 0 4 -2 1926.89 699.052 6 0 4 2 3063.85 793.640 15 0 -4 2 2682.75 778.758 1 0 4 2 4534.60 1053.34 4 0 4 -2 2564.36 740.307 10 0 4 2 2594.73 805.703 10 0 4 -2 3424.82 768.261 4 0 -4 -2 3615.98 805.692 1 0 4 -2 3699.15 925.969 15 0 4 4 794.414 400.824 10 0 -4 -4 1273.99 513.989 1 0 4 4 1883.25 686.729 4 0 4 4 963.108 428.471 15 0 4 -4 388.111 348.122 4 0 -4 4 296.527 268.659 1 0 4 6 6537.85 1176.35 15 0 4 6 8295.48 1456.99 4 0 -4 -6 9381.40 1263.56 1 0 4 6 7159.51 1258.86 10 0 4 8 -39.0843 65.3430 4 0 4 8 334.208 269.172 10 0 4 10 -145.367 220.987 10 0 5 1 1067.13 823.806 4 0 5 1 505.897 327.242 10 0 -5 -1 1547.70 685.992 1 0 5 3 -187.142 337.285 10 0 5 3 -90.6856 156.283 4 0 -5 -3 72.7236 331.364 1 0 5 5 -360.733 366.919 4 0 -5 -5 115.127 156.216 1 0 5 5 81.5956 229.208 10 0 5 7 137.204 220.587 10 0 5 7 -14.4559 312.454 4 0 5 9 151.571 347.603 10 -1 0 15 -155.807 115.676 5 -1 0 13 56.1129 7.38398 5 -1 0 11 42.9367 92.4851 5 1 0 -11 -115.446 318.819 2 1 0 -9 211.006 270.036 2 -1 0 9 118.930 172.494 5 1 0 -7 300.094 249.484 2 -1 0 7 -89.8946 124.610 5 -1 0 5 76.8914 83.6925 5 1 0 -5 -143.359 164.815 7 -1 0 5 -45.2122 75.6984 14 -1 0 5 19.0030 91.7014 3 1 0 -5 -89.4297 236.694 2 1 0 -3 44.4864 31.5062 16 -1 0 3 -9.66522 26.9311 5 1 0 -3 -31.6178 49.2074 7 -1 0 3 25.4544 43.5754 3 -1 0 3 12.3914 41.1427 14 1 -1 -14 -374.012 397.854 16 -1 -1 14 -20.0538 141.851 5 1 -1 -12 297.621 119.727 16 1 -1 -12 -79.0737 355.620 2 -1 -1 12 -7.15781 103.070 5 -1 1 12 217.393 164.007 5 -1 -1 10 2900.15 349.208 1 -1 1 10 2716.37 356.961 10 -1 -1 10 2457.12 605.799 5 -1 1 10 2623.36 454.729 5 1 -1 -10 2364.46 872.460 2 1 -1 -10 2830.93 804.165 16 -1 1 8 8045.11 621.654 15 -1 1 8 8477.42 766.646 5 1 -1 -8 9419.15 1263.79 16 -1 1 8 8287.14 823.960 4 1 -1 -8 10860.6 703.474 12 -1 -1 8 8869.29 683.704 1 1 -1 -8 7846.45 1419.40 2 -1 -1 8 8024.46 1018.63 5 -1 1 8 8104.99 694.840 10 1 1 -8 10336.3 1458.55 2 1 1 -8 11112.2 646.583 4 -1 -1 6 24621.2 1434.61 1 -1 1 6 30770.8 1677.49 4 -1 1 6 25710.6 1482.76 10 -1 -1 6 25199.0 1830.51 5 -1 1 6 26521.2 1988.11 14 1 1 -6 32919.0 1426.68 4 -1 1 6 24901.1 1365.36 5 -1 1 6 23455.5 1857.18 3 1 1 -6 24750.5 2076.14 2 1 -1 -6 26058.8 1406.15 1 1 -1 -6 31139.7 1464.94 12 1 -1 -6 25523.4 2041.46 7 1 -1 -6 23009.4 2268.08 2 -1 1 6 25446.6 1426.39 15 1 1 -6 25789.4 1658.79 15 1 -1 -6 27514.9 2068.74 16 1 1 -6 24066.0 1577.18 10 1 1 -4 36815.0 1627.30 4 -1 1 4 35281.0 1711.73 4 -1 -1 4 28882.1 1844.72 5 -1 1 4 36071.3 2050.78 14 -1 1 4 35234.6 1745.97 15 -1 1 4 30973.8 1891.29 3 1 -1 -4 30079.6 1607.21 1 1 1 -4 30571.5 1967.83 2 1 -1 -4 31884.3 1965.08 16 1 1 -4 30111.2 1681.43 10 -1 1 4 27938.8 1499.89 6 -1 -1 4 32282.5 1655.90 1 1 -1 -4 29646.1 2068.70 7 1 1 -4 31298.2 1776.45 15 -1 1 4 30346.9 1702.38 10 1 1 -2 39244.6 1986.77 10 -1 1 2 39387.8 2002.06 14 -1 1 2 42374.8 2143.24 15 1 1 -2 41023.5 1985.45 6 -1 -1 2 37943.3 1988.29 5 1 -1 -2 40038.3 2010.82 1 -1 1 2 43129.0 1992.84 4 -1 1 2 40848.6 2148.75 10 1 -1 -2 33718.6 2208.57 7 1 1 -2 39065.6 1913.88 4 1 1 -2 39163.6 2034.72 15 -1 -1 2 38191.0 1895.21 12 -1 -1 2 38850.6 1950.03 1 1 1 -2 38222.3 2142.86 16 -1 -1 0 61.6069 47.8568 12 -1 1 0 14.3163 62.0255 10 1 1 0 -19.6235 55.6770 10 -1 1 0 82.4271 36.1573 4 1 1 0 -10.4633 84.0173 4 -1 -1 0 19.4866 50.3164 1 1 1 2 6952.11 572.427 10 1 1 2 7186.84 676.995 4 -1 -1 -2 5600.05 531.398 12 -1 -1 -2 7288.25 591.013 1 -1 -1 -4 -22.4302 29.1280 12 1 1 4 -22.0280 21.4427 10 -1 -1 -6 2405.79 340.193 12 1 -2 -13 77.0353 270.718 16 1 -2 -11 8570.50 1424.12 16 -1 -2 11 5129.45 1020.41 5 1 -2 -11 10604.3 1976.83 2 -1 2 9 7724.02 972.096 4 1 -2 -9 7996.43 806.135 1 1 -2 -9 7823.14 1540.35 2 -1 2 9 6545.22 770.627 15 -1 -2 9 7049.33 1112.41 5 -1 2 9 5280.43 741.210 10 1 -2 -9 7005.16 1168.38 16 -1 -2 9 7722.88 851.060 1 -1 -2 7 298.766 144.561 1 1 2 -7 282.169 224.093 10 -1 2 7 340.099 157.322 15 1 -2 -7 247.613 116.527 1 -1 -2 7 186.212 233.511 5 1 -2 -7 -205.781 231.750 7 -1 2 7 207.010 186.649 4 1 -2 -7 249.368 191.987 16 1 2 -7 454.145 241.893 15 1 -2 -7 241.700 137.754 2 1 2 -7 363.445 189.264 4 -1 2 7 222.989 141.212 10 1 2 -5 1239.17 350.583 10 1 2 -5 1425.09 401.238 15 1 2 -5 1581.27 353.418 4 -1 2 5 1434.67 328.269 4 1 -2 -5 1431.08 291.166 1 -1 -2 5 1265.60 309.641 1 1 -2 -5 1457.30 474.234 7 -1 2 5 1498.56 376.420 3 -1 2 5 1574.05 372.777 15 -1 -2 5 1262.13 383.840 5 -1 2 5 1606.41 405.821 14 1 -2 -5 1349.92 526.255 2 -1 2 5 1117.49 314.458 10 -1 2 3 25317.9 1677.82 4 1 2 -3 21981.2 1724.83 15 1 2 -3 25356.4 1631.82 4 1 2 -3 24920.9 1698.29 6 1 -2 -3 23085.6 1604.27 1 -1 2 3 21635.8 1428.38 3 -1 -2 3 23309.9 1635.71 5 -1 2 3 23072.4 1505.14 6 -1 2 3 21819.8 1697.03 15 -1 -2 3 23917.6 1624.38 1 -1 2 3 27691.1 1710.84 14 1 -2 -3 22030.3 1873.28 7 1 2 -3 24189.6 1831.96 16 -1 2 3 21253.0 1726.63 10 1 2 -3 21189.1 1622.13 10 1 2 -1 6553.10 726.956 4 1 2 -1 6590.59 788.714 15 1 -2 -1 5881.34 756.182 1 -1 -2 1 6228.69 599.659 5 -1 2 1 6503.71 863.931 15 -1 -2 1 7007.44 756.714 1 1 2 -1 6356.91 758.118 10 1 2 -1 7101.81 761.642 6 1 -2 -1 6516.74 882.240 7 -1 -2 1 7199.56 730.911 12 -1 2 1 7018.05 757.418 4 -1 2 1 6411.32 841.368 10 -1 2 1 7706.44 621.402 14 -1 2 -1 872.523 243.235 4 -1 -2 -1 591.449 176.500 12 1 2 1 771.269 287.288 4 -1 2 -1 751.621 308.880 15 1 2 1 601.343 177.182 10 1 2 1 649.464 217.607 15 1 -2 1 859.576 299.864 1 -1 -2 -1 785.288 221.446 1 -1 2 -1 379.763 191.916 10 -1 2 -3 1093.29 403.153 4 1 2 3 892.162 263.007 10 1 2 3 911.811 325.854 4 1 2 3 853.007 282.330 15 -1 -2 -3 1572.14 352.159 1 1 -2 3 559.426 567.118 1 -1 -2 -3 880.433 240.691 12 1 2 5 791.508 250.662 10 -1 -2 -5 1150.45 273.360 12 1 2 5 912.315 278.963 15 1 2 5 818.676 297.463 4 1 2 7 1102.30 268.765 10 1 2 7 1083.91 310.678 15 1 2 9 1177.64 297.378 10 -1 -2 -9 2101.43 378.584 12 -1 3 10 8068.17 1176.42 4 -1 -3 10 4329.02 1049.80 5 1 3 -10 4748.48 1012.54 6 -1 3 10 5414.65 901.322 10 -1 3 8 706.770 366.339 10 -1 -3 8 354.805 209.656 1 1 -3 -8 608.440 277.558 1 -1 3 8 1243.13 451.107 4 -1 3 8 862.031 391.003 15 -1 -3 8 960.727 454.486 5 1 3 -8 930.336 481.730 4 1 3 -8 930.531 578.827 6 1 3 -6 1116.77 395.497 4 -1 3 6 678.244 261.681 4 -1 -3 6 722.972 299.822 5 -1 3 6 445.943 222.612 15 1 3 -6 602.500 368.545 15 -1 3 6 701.732 341.810 10 1 3 -6 557.732 303.192 10 1 -3 -6 697.888 283.148 1 1 3 -6 923.085 405.811 6 -1 -3 6 1160.65 414.044 1 1 3 -4 168.506 151.547 10 -1 3 4 318.471 204.223 10 1 -3 -4 358.875 222.108 1 1 3 -4 604.454 325.204 4 -1 3 4 203.126 179.661 6 1 3 -4 224.158 52.7268 6 -1 -3 4 154.549 189.658 5 -1 -3 4 567.106 320.672 1 1 -3 -4 450.454 342.599 7 -1 3 4 196.360 152.514 4 1 3 -4 332.442 169.507 15 -1 3 4 191.988 195.149 15 1 -3 -2 3361.02 669.881 1 1 3 -2 3222.93 638.937 4 -1 3 2 2194.90 622.737 10 -1 3 2 2711.40 595.745 4 -1 -3 2 3611.51 681.835 1 1 3 -2 2923.08 589.879 6 -1 3 2 2514.22 574.556 6 1 -3 -2 3009.90 684.877 7 -1 -3 2 2873.08 490.218 5 -1 3 2 3046.76 720.392 15 1 3 -2 2608.92 675.068 15 1 3 -2 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2631.30 887.546 2 3 -1 -12 2949.96 741.584 7 3 -1 -12 2645.85 811.527 16 3 1 -12 2636.22 804.545 16 -3 -1 12 2726.32 637.994 5 -3 1 12 2474.57 699.877 3 -3 1 12 3514.31 837.157 14 -3 1 12 2372.69 467.270 5 3 1 -10 -65.3581 78.0783 10 3 -1 -10 -100.724 70.4227 1 3 1 -10 241.371 130.964 2 -3 1 10 -64.6681 45.1600 4 -3 1 10 -58.2964 46.2221 3 3 -1 -10 -119.585 260.164 7 3 -1 -10 -229.624 239.559 16 3 1 -10 -226.052 370.239 16 3 1 -10 81.6825 90.9016 15 -3 -1 10 -11.8011 101.425 5 -3 1 10 339.146 285.149 14 3 1 -10 69.7246 113.812 6 -3 1 10 -7.24088 95.3338 5 3 -1 -8 2491.69 622.695 7 3 1 -8 2765.55 463.152 7 3 1 -8 2283.19 342.634 6 3 1 -8 3209.64 787.670 16 3 1 -8 2938.17 428.397 15 -3 1 8 2257.58 525.832 3 -3 -1 8 2166.79 448.452 5 3 -1 -8 1468.48 450.403 16 -3 -1 8 1798.91 454.777 3 3 -1 -8 2235.15 286.521 1 -3 1 8 2672.70 612.552 14 -3 -1 8 2412.86 512.908 14 -3 -1 8 2733.58 307.971 12 3 1 -8 2360.94 317.411 10 -3 1 8 2411.70 321.710 4 3 1 -6 1293.54 220.736 10 3 -1 -6 1196.80 395.839 7 3 1 -6 1373.67 260.670 7 -3 -1 6 1369.40 321.211 14 3 1 -6 1512.48 436.146 16 -3 1 6 1060.86 313.247 3 -3 -1 6 1061.41 290.567 3 -3 -1 6 1666.30 337.402 5 -3 1 6 746.529 255.019 14 -3 -1 6 1185.29 212.590 12 -3 1 6 1433.90 251.082 4 3 1 -4 79457.3 3463.65 10 -3 -1 4 77978.2 3603.01 5 -3 -1 4 67983.3 3439.46 12 3 2 -17 1476.64 974.603 16 3 -2 -17 399.629 411.077 2 -3 -2 17 767.858 437.515 5 3 -2 -15 9051.17 2053.40 2 3 -2 -15 7259.43 1604.40 16 3 2 -15 6923.49 1953.29 16 -3 -2 15 7454.02 1295.04 5 3 -2 -13 544.982 674.884 2 3 -2 -13 1041.76 530.414 16 3 2 -13 382.313 561.592 16 -3 -2 13 1132.05 482.017 5 3 -2 -11 480.367 499.842 2 -3 2 11 207.658 132.319 4 3 -2 -11 83.7161 95.8221 7 3 2 -11 325.344 195.605 6 3 2 -11 -392.084 316.270 16 3 2 -11 254.554 168.651 15 -3 -2 11 202.809 246.872 5 -3 2 11 32.4797 133.740 3 -3 2 11 14.1500 171.527 14 -3 2 9 24851.3 1752.75 4 -3 -2 9 28206.6 1754.75 1 3 2 -9 22587.6 1667.20 4 3 2 -9 32531.0 3109.41 16 3 -2 -9 26064.7 2485.77 7 3 2 -9 27121.3 1908.70 6 -3 -2 9 27021.4 2167.37 5 -3 2 9 25151.7 2224.50 3 3 2 -9 25463.4 1986.17 15 -3 2 9 27632.0 2430.49 14 3 -2 -9 25998.1 1683.68 1 3 2 -9 29218.4 2502.73 2 3 2 -9 25892.8 1865.98 10 3 2 -7 2400.90 457.201 4 -3 2 7 2209.94 405.570 4 3 2 -7 2144.52 446.576 10 3 -2 -7 2004.99 388.584 1 3 2 -7 1893.25 415.140 2 3 -2 -7 1907.65 611.032 7 -3 2 7 2490.16 365.279 6 3 2 -7 2014.37 435.909 6 3 2 -7 2802.08 730.786 16 -3 -2 7 2045.70 410.918 1 -3 2 7 1768.66 423.084 3 -3 -2 7 2392.72 519.102 5 3 2 -7 1692.01 425.062 15 -3 2 7 1824.78 520.553 14 -3 -2 7 2346.28 399.996 12 3 2 -5 10.5142 114.748 2 -3 2 5 132.548 88.9648 4 3 -2 -5 204.969 111.467 1 3 2 -5 289.076 115.012 10 3 -2 -5 556.770 386.664 7 3 2 -5 175.688 156.544 4 3 2 -5 569.685 303.004 16 -3 -2 5 266.640 123.768 1 -3 -2 5 340.150 158.731 5 -3 -2 5 224.457 67.3343 14 -3 -2 5 425.515 174.484 12 3 2 -5 281.513 198.655 15 3 2 -3 14308.9 1211.45 10 -3 -2 3 17192.0 1283.32 1 3 2 -3 14302.5 1309.03 4 -3 -2 3 14843.1 901.022 3 -3 -2 3 13114.9 1089.67 5 -3 -2 3 16086.1 1258.07 12 3 2 -1 19070.9 1457.79 10 3 2 -1 17479.0 1547.98 4 -3 -2 1 21503.2 1516.34 12 3 2 1 1962.47 417.128 10 -3 -2 -1 2334.99 433.881 12 3 -3 -16 -32.9688 608.686 2 -3 -3 16 -249.921 159.567 5 -3 -3 14 -448.963 209.856 5 3 3 -14 -234.476 289.263 16 3 -3 -12 -6.03423 198.927 2 -3 3 12 -109.979 216.312 4 3 3 -12 -481.575 377.314 6 -3 -3 12 28.9942 198.428 5 3 3 -10 1064.83 503.113 10 3 -3 -10 324.349 251.136 2 -3 3 10 343.919 219.854 4 -3 -3 10 452.365 275.819 1 3 -3 -10 250.183 110.717 7 3 3 -10 868.244 350.166 15 -3 -3 10 147.227 156.583 5 3 -3 -10 431.925 232.167 1 3 3 -10 384.410 151.172 6 -3 3 8 5282.20 856.081 4 -3 -3 8 5548.61 832.763 1 3 3 -8 5417.09 916.218 4 3 3 -8 4717.41 890.238 10 3 -3 -8 5319.18 1106.52 7 3 3 -8 5319.05 905.670 6 -3 -3 8 7021.26 1070.18 5 3 3 -8 5683.76 989.281 15 3 -3 -8 4312.40 725.502 1 3 -3 -8 3648.19 1102.50 2 -3 3 6 440.722 244.321 4 3 3 -6 322.670 113.850 10 3 -3 -6 157.632 136.610 1 3 -3 -6 249.064 177.880 7 3 3 -6 461.107 289.334 4 -3 -3 6 434.738 282.584 1 3 3 -6 482.765 280.240 15 -3 -3 6 701.199 314.909 5 3 3 -4 2770.25 637.661 10 3 3 -4 3084.24 712.687 4 -3 -3 4 3911.85 669.425 1 3 3 -4 2876.33 677.480 15 -3 -3 4 2805.58 545.879 5 -3 -3 4 3140.61 613.833 12 3 3 -2 959.072 356.177 10 -3 -3 2 876.137 374.259 1 3 3 -2 638.790 301.377 4 3 3 -2 773.289 343.512 15 -3 -3 2 592.870 236.309 12 -3 -3 0 3512.44 651.689 1 3 3 0 3134.41 655.252 10 3 3 0 2857.50 688.195 4 3 3 0 3539.51 722.154 15 -3 -3 0 3115.70 580.312 12 3 3 2 -89.9743 225.504 10 3 3 2 -272.646 309.112 15 -3 -3 -2 -167.342 187.502 12 3 3 4 377.331 273.290 10 3 3 4 54.2928 53.9820 15 -3 4 11 65.0918 152.159 4 -3 -4 11 466.466 299.306 5 -3 -4 9 268.459 325.492 1 3 4 -9 -61.6179 192.412 10 3 4 -9 -253.769 431.780 15 3 4 -7 959.378 483.112 10 3 4 -7 1279.26 503.128 4 3 4 -7 1129.88 485.911 15 -3 -4 7 1580.21 582.131 1 3 4 -5 568.301 404.426 10 -3 -4 5 700.697 356.577 1 3 4 -5 437.617 415.490 4 3 4 -5 609.954 331.330 15 3 4 -3 -24.0286 165.759 10 3 4 -3 61.6517 117.069 4 -3 -4 3 678.566 443.737 1 3 4 -3 -114.709 379.048 15 3 4 -1 30.9148 202.945 10 3 4 -1 -198.149 266.166 4 -3 -4 1 -302.919 235.402 1 3 4 -1 -20.9381 291.172 15 -3 -4 1 -322.691 130.113 12 3 4 1 -30.5470 96.7361 10 3 4 1 84.7908 285.715 4 3 4 1 433.924 442.750 15 -3 -4 -1 266.565 175.032 12 3 4 3 640.150 350.511 10 3 4 3 1131.76 493.059 15 -3 -4 -3 2004.99 582.798 12 -3 -5 8 915.264 632.920 1 3 5 -6 -455.908 327.235 10 -3 -5 6 -19.6966 262.009 1 3 5 -6 772.789 600.945 15 3 5 -6 741.005 529.174 4 -3 -5 4 650.256 394.073 1 3 5 -4 43.5649 376.947 10 3 5 -4 334.467 492.277 4 3 5 -4 154.821 349.691 15 3 5 -2 2355.68 1517.46 15 3 5 -2 3339.20 2019.99 10 3 5 0 896.290 553.909 10 3 5 0 -442.517 623.242 15 3 5 2 2778.51 1018.36 10 4 0 -22 168.491 664.688 16 4 0 -20 11126.4 2422.17 16 -4 0 20 729.888 317.949 5 4 0 -18 501.223 605.864 2 4 0 -18 2010.02 1052.02 16 -4 0 18 897.292 336.823 5 4 0 -16 2827.67 1090.79 2 4 0 -16 2340.61 1045.65 16 -4 0 16 2192.16 598.974 5 4 0 -14 4023.98 1162.46 2 4 0 -14 2758.59 955.828 16 -4 0 14 3672.47 707.887 5 -4 0 14 3080.21 810.715 14 -4 0 14 2115.42 721.922 3 4 0 -12 30.1650 118.721 7 4 0 -12 -72.7784 93.3218 16 -4 0 12 132.720 206.844 3 -4 0 12 251.050 206.254 5 -4 0 12 114.383 180.146 14 4 0 -10 1408.51 423.828 7 4 0 -10 1292.71 574.150 16 -4 0 10 1447.87 489.592 3 -4 0 10 1469.43 457.792 14 -4 0 10 917.649 292.352 5 -4 0 10 1444.96 139.947 4 4 0 -8 1475.22 453.344 7 4 0 -8 2011.14 623.902 16 -4 0 8 1540.91 415.338 3 -4 0 8 1483.30 414.111 14 4 1 -21 181.986 612.856 16 -4 -1 21 -165.695 316.460 5 4 -1 -21 -1293.15 997.908 16 4 -1 -19 1792.77 1081.86 2 4 -1 -19 704.670 666.391 16 4 1 -19 733.154 969.617 16 -4 -1 19 1238.31 413.363 5 4 -1 -17 4107.92 1457.11 2 4 -1 -17 2172.33 745.494 16 4 1 -17 5204.65 1609.00 16 4 1 -17 4011.77 1744.53 2 -4 -1 17 2999.74 776.709 5 4 -1 -15 622.020 887.423 2 4 1 -15 287.150 148.683 2 4 -1 -15 136.680 157.239 16 4 1 -15 584.652 663.529 16 -4 -1 15 267.722 208.223 5 -4 1 15 53.3866 115.506 5 4 1 -13 199.673 278.891 2 4 -1 -13 136.928 249.045 7 4 -1 -13 163.700 177.723 16 4 1 -13 168.372 495.376 16 -4 -1 13 -89.4964 127.419 5 -4 1 13 103.837 113.122 3 -4 1 13 192.340 253.614 14 4 -1 -13 -485.552 487.757 2 -4 1 11 -87.1611 52.8884 4 4 -1 -11 69.2695 241.598 7 4 1 -11 -46.3792 44.7839 7 4 -1 -11 -153.555 119.697 16 4 1 -11 114.098 443.735 16 -4 1 11 94.2046 122.255 3 4 1 -11 -117.971 112.600 15 -4 -1 11 -80.4691 148.442 5 -4 -1 11 113.313 203.895 3 -4 1 11 52.6847 124.645 14 -4 -1 11 120.840 12.8677 14 4 1 -11 104.244 223.724 2 -4 1 9 264.873 114.004 4 4 -1 -9 52.4419 55.0912 1 4 1 -9 137.731 46.8141 10 4 -1 -9 8.04950 65.3906 7 4 1 -9 82.6273 186.578 7 4 1 -9 -88.7109 299.348 16 -4 1 9 52.4349 95.3352 3 -4 -1 9 181.816 224.386 3 4 1 -9 255.340 121.729 15 -4 -1 9 246.708 176.944 5 -4 1 9 244.569 164.556 14 -4 -1 9 88.9960 44.5774 14 -4 -1 9 174.917 78.2892 12 4 1 -7 29160.3 1572.14 10 4 1 -7 26351.1 2382.89 16 -4 -1 7 29701.7 2030.93 3 -4 -1 7 31665.4 1981.57 5 -4 -1 7 31480.8 2032.91 14 -4 -1 7 25671.7 1573.24 12 4 2 -20 231.157 362.669 16 -4 -2 20 159.030 239.185 5 4 2 -18 -441.219 737.403 16 -4 -2 18 308.309 187.104 5 4 -2 -16 -227.873 434.514 2 4 2 -16 470.696 794.204 16 -4 -2 16 181.151 318.038 5 4 -2 -14 10843.7 2096.28 2 4 -2 -14 13696.7 1969.39 7 4 2 -14 15357.9 2633.39 16 -4 -2 14 13626.2 1729.24 5 -4 2 14 11733.3 1774.68 3 -4 2 12 7100.48 818.856 4 4 -2 -12 8491.77 1405.74 7 4 2 -12 10408.7 1885.17 16 -4 -2 12 8215.26 1224.82 5 4 2 -12 7085.21 961.904 15 -4 2 12 5989.41 1171.36 3 -4 2 12 8903.74 1429.20 14 4 -2 -12 6528.49 1514.72 2 -4 2 10 1973.20 417.028 4 4 2 -10 1621.45 400.760 10 4 2 -10 2933.97 819.553 2 4 2 -10 1724.84 829.472 16 4 -2 -10 1748.70 367.676 1 4 -2 -10 1387.12 475.054 7 -4 2 10 2164.32 616.962 3 4 2 -10 1473.40 410.791 15 -4 -2 10 1924.41 550.863 5 -4 2 10 1784.39 582.084 14 4 -2 -8 18734.6 2251.37 7 4 2 -8 28961.9 2709.77 16 -4 -2 8 28042.4 2081.21 5 4 2 -8 26197.2 1958.61 15 -4 -2 8 23040.2 1937.05 3 -4 -2 8 27824.9 1940.59 14 4 2 -8 24532.3 2220.58 2 -4 -2 8 26199.6 1690.45 12 4 2 -8 27337.5 1846.54 10 4 2 -6 2902.51 481.323 10 -4 -2 6 2390.15 462.419 3 -4 -2 6 3089.85 557.982 5 -4 -2 6 3587.42 502.721 14 -4 -2 6 2993.01 509.013 12 4 2 -4 1741.83 407.251 10 -4 -2 4 1973.65 330.351 3 -4 -2 4 2026.59 419.292 12 4 -3 -17 -1024.50 1051.17 2 4 3 -17 -975.437 611.195 16 -4 -3 17 632.072 470.402 5 4 3 -15 258.130 329.132 16 -4 -3 15 302.582 295.370 5 4 -3 -13 334.640 683.582 2 -4 3 13 1326.59 538.763 4 4 -3 -13 262.500 293.230 7 4 3 -13 300.356 176.383 15 -4 -3 13 558.095 467.535 5 4 -3 -11 369.709 400.101 2 -4 3 11 778.164 328.344 4 -4 -3 11 1222.07 379.351 1 4 -3 -11 2002.10 731.187 7 4 3 -11 1197.63 464.015 15 -4 -3 11 1581.47 559.469 5 -4 3 11 1167.37 639.759 14 -4 -3 9 2733.99 572.648 1 4 3 -9 2784.28 663.764 10 4 3 -9 2185.85 604.706 15 -4 -3 9 2766.80 690.388 5 4 3 -7 -138.894 115.125 10 -4 -3 7 72.6728 95.5916 1 4 3 -7 80.4091 204.894 15 -4 -3 7 406.628 204.909 5 -4 -3 7 40.9281 135.141 12 4 3 -5 756.963 360.642 10 4 3 -5 635.300 322.545 15 -4 -3 5 1050.69 350.547 12 -4 -3 5 560.199 276.592 1 4 3 -3 1993.90 490.964 10 4 3 -3 2545.88 617.096 15 -4 -3 3 1647.14 424.758 12 4 3 -1 5861.44 918.001 10 4 3 -1 6755.04 1078.26 15 -4 -3 1 6782.23 901.420 12 -4 -4 14 153.143 182.749 5 4 4 -12 287.218 217.103 15 -4 -4 12 164.404 29.2023 5 4 4 -10 -50.8389 467.976 10 4 4 -10 39.3134 105.543 15 -4 -4 10 207.949 165.994 5 -4 -4 10 -48.4264 212.576 1 4 4 -8 -90.6695 383.840 10 -4 -4 8 509.483 235.904 1 4 4 -8 115.616 147.761 15 4 4 -6 -429.837 551.247 10 4 4 -6 478.872 442.129 15 -4 -4 6 468.459 307.261 1 4 4 -4 625.329 432.298 10 -4 -4 4 405.303 276.021 12 4 4 -2 1175.59 485.781 10 4 4 -2 1057.84 479.536 15 -4 -4 2 786.684 373.102 12 4 4 0 192.795 97.4483 10 4 4 0 480.637 282.212 15 -4 -4 0 1016.32 441.213 12 4 5 -9 -93.3176 347.298 10 4 5 -7 -670.127 557.535 10 4 5 -7 138.484 293.820 15 4 5 -5 -332.154 544.790 10 4 5 -5 -146.436 489.943 15 4 5 -3 385.912 373.309 10 4 5 -3 260.441 444.383 15 5 0 -21 472.763 601.501 16 5 0 -21 126.996 436.764 2 -5 0 21 178.446 296.232 5 5 0 -19 -344.005 265.348 2 5 0 -19 -391.897 191.630 16 -5 0 19 232.223 206.914 5 5 0 -17 -160.243 234.045 2 5 0 -17 -40.1116 471.242 16 -5 0 17 -83.8875 225.517 5 5 0 -15 567.330 574.324 2 5 0 -15 -340.261 96.6423 7 5 0 -15 -741.278 754.384 16 -5 0 15 341.948 333.359 3 -5 0 15 -128.615 108.438 14 -5 0 15 -225.460 94.9455 5 5 0 -13 311.462 361.791 7 5 0 -13 529.557 571.587 16 -5 0 13 -284.328 335.529 3 -5 0 13 385.379 321.616 14 -5 0 13 -227.710 223.383 5 5 0 -11 -210.596 250.363 7 5 0 -11 115.028 151.386 16 -5 0 11 137.551 225.154 3 -5 0 11 57.1147 188.124 14 5 -1 -22 -11.4617 562.506 16 5 1 -22 1246.96 734.470 16 5 -1 -22 827.686 1189.86 2 -5 -1 22 -305.018 203.054 5 5 -1 -20 2203.84 1182.55 2 5 -1 -20 1490.05 1020.18 16 5 1 -20 1165.64 1020.24 16 5 1 -20 1713.99 1097.39 2 -5 -1 20 1183.51 534.250 5 5 -1 -18 2152.43 1191.49 2 5 1 -18 701.670 313.591 2 5 -1 -18 1562.26 681.464 16 5 1 -18 2006.01 1059.98 16 -5 -1 18 2012.77 683.377 5 5 -1 -16 631.537 766.912 2 5 1 -16 776.085 730.888 2 5 -1 -16 1437.51 625.473 7 5 -1 -16 733.977 426.108 16 5 1 -16 426.626 563.825 16 -5 -1 16 -106.258 237.325 5 -5 1 16 -58.0933 257.972 3 -5 1 16 332.013 332.521 14 5 1 -14 573.552 398.713 2 5 -1 -14 1060.80 349.191 7 5 -1 -14 1225.24 481.665 16 5 1 -14 1067.31 682.472 16 -5 1 14 1111.17 506.337 3 -5 -1 14 1539.62 490.307 5 -5 1 14 1256.25 566.451 14 -5 -1 14 1033.22 480.907 3 -5 -1 14 1454.52 586.410 14 5 -1 -12 303.209 358.435 7 5 1 -12 72.5084 150.389 7 5 1 -12 522.883 630.881 16 -5 1 12 -185.148 286.180 3 -5 -1 12 102.454 285.925 3 -5 1 12 10.7051 217.042 14 -5 -1 12 22.2529 47.1775 14 -5 -1 12 180.310 187.915 5 5 1 -10 1609.67 251.745 10 5 1 -10 997.803 366.595 7 5 1 -10 1736.00 613.533 16 -5 -1 10 1366.76 459.480 3 -5 -1 10 1417.40 470.338 14 -5 -1 10 1527.19 432.650 5 -5 -1 10 1468.88 249.352 12 5 2 -21 -21.4277 510.601 16 5 -2 -21 1242.83 1151.48 2 -5 -2 21 675.994 432.537 5 5 -2 -19 1069.17 762.724 2 5 2 -19 -520.383 360.053 16 -5 -2 19 385.978 355.892 5 5 -2 -17 314.872 445.165 2 5 2 -17 1633.43 811.044 16 -5 -2 17 1735.15 652.873 5 5 -2 -15 442.909 220.709 2 5 -2 -15 -225.934 232.442 7 5 2 -15 -104.759 428.556 16 -5 -2 15 322.758 337.006 5 -5 2 15 -204.986 363.379 3 -5 2 15 -57.1607 162.480 14 5 -2 -13 4741.86 1042.77 7 5 2 -13 7153.00 1712.24 16 -5 -2 13 6406.53 1074.00 5 -5 2 13 4718.53 1027.08 3 -5 2 13 5382.31 1127.11 14 5 2 -11 338.174 354.289 16 5 2 -11 523.420 306.336 15 -5 -2 11 670.729 345.254 5 -5 -2 11 164.092 66.9660 14 -5 -2 11 14.8563 121.994 3 -5 -2 11 347.509 269.311 12 5 2 -9 1993.73 423.728 10 -5 -2 9 1755.03 529.604 3 5 2 -9 2232.59 464.836 15 -5 -2 9 2365.78 547.391 14 -5 -2 9 2778.71 603.057 5 -5 -2 9 1993.13 390.942 12 5 2 -7 32418.1 2100.64 10 -5 -2 7 33303.7 2228.41 3 -5 -2 7 30006.2 2040.00 14 -5 -2 7 34214.3 2158.74 12 5 3 -18 1026.36 988.492 16 -5 -3 18 125.143 232.788 5 5 3 -16 466.875 490.241 16 -5 -3 16 140.570 327.156 5 -5 -3 14 3760.50 982.753 5 5 3 -12 822.908 382.156 15 -5 -3 12 897.471 459.835 5 5 3 -10 1890.54 529.040 10 5 3 -10 2042.82 574.186 15 -5 -3 10 3046.77 749.800 5 5 3 -8 445.456 154.811 10 5 3 -8 924.912 354.700 15 -5 -3 8 893.748 316.403 12 -5 -3 8 487.054 237.224 5 5 3 -6 921.334 343.743 10 5 3 -6 1018.91 353.524 15 -5 -3 6 1234.97 398.769 12 -5 -4 15 2508.35 905.665 5 5 4 -13 1214.08 611.472 15 -5 -4 13 762.602 606.167 5 5 4 -11 588.739 346.933 15 -5 -4 11 811.493 563.194 5 5 4 -9 697.536 477.232 10 5 4 -9 205.678 281.949 15 5 4 -7 1155.77 508.908 10 5 4 -7 487.153 253.512 15 5 4 -5 -149.992 203.064 10 5 4 -5 103.499 108.421 15 5 5 -8 -81.8364 475.722 15 6 0 -22 868.524 919.211 16 6 0 -22 1155.99 726.292 2 6 0 -20 -466.892 617.284 2 6 0 -20 -28.2075 451.485 16 -6 0 20 -30.6021 241.696 5 6 0 -18 5569.79 1566.17 2 6 0 -18 5698.49 1580.55 16 -6 0 18 4954.16 971.407 5 6 0 -16 3033.09 805.844 7 6 0 -16 2673.63 1053.53 16 -6 0 16 1698.65 625.752 3 -6 0 16 2612.32 874.299 14 6 0 -16 2048.47 924.035 2 6 0 -14 3453.40 822.057 7 6 0 -14 3719.62 1083.88 16 -6 0 14 2995.51 818.002 3 -6 0 14 3730.04 921.356 14 -6 -1 23 834.131 523.387 5 6 -1 -21 -673.175 507.919 2 6 1 -21 -444.918 675.995 16 6 1 -21 -772.930 769.387 2 -6 -1 21 185.148 147.536 5 6 -1 -19 2996.52 1098.41 2 6 1 -19 3029.06 1360.48 2 6 1 -19 4502.49 1480.62 16 -6 -1 19 2786.44 756.925 5 6 1 -17 9528.32 2126.76 2 6 -1 -17 9802.92 1673.67 7 6 1 -17 9789.41 2278.54 16 -6 -1 17 9718.03 1394.85 5 -6 1 17 7642.49 1516.38 3 -6 1 17 9680.35 1650.64 14 6 -1 -17 7267.76 1777.85 2 6 -1 -15 990.986 555.467 7 6 1 -15 951.546 794.153 16 -6 1 15 627.556 297.919 3 -6 -1 15 1036.11 624.527 3 -6 1 15 534.815 332.476 14 -6 -1 15 1274.75 541.389 14 -6 -1 15 792.877 359.294 5 6 1 -15 971.209 705.593 2 6 1 -13 -133.535 94.9593 7 -6 -1 13 71.5740 187.271 3 -6 -1 13 90.3355 148.305 14 -6 -1 13 -92.9854 44.0974 5 6 2 -20 373.510 885.785 16 -6 -2 20 308.739 270.550 5 6 2 -18 -376.981 234.591 16 -6 -2 18 -136.723 209.214 5 6 2 -16 862.113 724.469 16 -6 -2 16 29.2290 51.6919 5 6 2 -14 -626.919 643.876 16 -6 -2 14 237.671 232.245 5 6 2 -12 1313.26 430.400 15 -6 -2 12 1423.61 539.200 3 -6 -2 12 1012.14 432.220 14 -6 -2 12 507.429 304.925 5 6 2 -10 1048.12 288.976 10 -6 -2 10 736.153 277.990 3 -6 -2 10 1066.99 354.084 14 -6 -2 10 1302.62 356.603 12 6 3 -19 -601.269 286.208 16 6 3 -17 -392.201 547.302 16 -6 -3 17 845.403 523.065 5 -6 -3 15 2431.33 793.637 5 6 3 -13 4561.43 958.326 15 -6 -3 13 3653.67 901.073 5 6 3 -11 1938.42 580.474 10 6 3 -11 2363.16 672.617 15 -6 -3 11 2095.79 522.645 12 -6 -3 11 1738.36 540.618 5 6 3 -9 303.771 283.112 10 6 3 -9 410.185 414.545 15 -6 -3 9 -153.721 192.723 12 -6 -4 16 8333.82 1715.09 5 6 4 -12 -82.5467 260.814 15 6 4 -10 -186.373 449.597 15 7 0 -23 752.206 1159.93 2 7 0 -21 14.7021 546.095 2 7 0 -21 -943.460 983.109 16 7 0 -19 331.692 401.044 2 -7 0 19 149.131 198.461 3 -7 0 19 270.397 577.901 14 7 1 -22 420.770 887.420 16 7 1 -22 -462.231 227.391 2 7 1 -20 567.882 200.238 2 7 1 -20 1365.67 869.807 16 -7 -1 20 1196.96 532.499 5 7 1 -18 1170.50 943.874 2 7 1 -18 2623.14 1272.32 16 -7 -1 18 914.989 365.851 5 7 1 -16 1696.62 1000.50 16 7 2 -21 -1178.46 1284.39 16 -7 -2 21 -10.9656 367.116 5 7 2 -19 1586.18 1110.97 16 -7 -2 19 1203.88 511.884 5 7 2 -17 454.959 416.594 16 -7 -2 17 413.054 159.727 5 -7 -2 15 -26.0103 198.048 5 -7 -3 18 594.667 443.686 5 -7 -3 16 123.930 438.391 5