#------------------------------------------------------------------------------ #$Date: 2019-05-24 05:18:40 +0300 (Fri, 24 May 2019) $ #$Revision: 215469 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021650.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_2021650 loop_ _publ_author_name 'Kiran Kumar, Haruvegowda' 'Yathirajan, Hemmige S.' 'Manju, Nagaraj' 'Kalluraya, Balakrishna' 'Rathore, Ravindranath S.' 'Glidewell, Christopher' _publ_section_title ; Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions ; _journal_coeditor_code KY3177 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619006752 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac 'C27 H22 Cl N7 O2' _chemical_formula_moiety 'C27 H22 Cl N7 O2' _chemical_formula_sum 'C27 H22 Cl N7 O2' _chemical_formula_weight 511.97 _chemical_name_systematic (3RS)-2-Acetyl-5-(4-azidophenyl)-5'-(2-chlorophenoxy)-3'-methyl-1'-phenyl-3,4-dihydro-1'H,2H-[3,4'-bipyrazole] _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014 _cell_angle_alpha 97.294(2) _cell_angle_beta 90.050(2) _cell_angle_gamma 117.840(2) _cell_formula_units_Z 2 _cell_length_a 10.8804(4) _cell_length_b 11.3363(4) _cell_length_c 11.5737(4) _cell_measurement_reflns_used 5359 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.876 _cell_measurement_theta_min 2.122 _cell_volume 1249.15(8) _computing_cell_refinement ; SAINT (Bruker, 2015) ; _computing_data_collection ; APEX2 (Bruker, 2015) ; _computing_data_reduction ; SAINT (Bruker, 2015) ; _computing_molecular_graphics ; PLATON (Spek, 2009) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2009) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 0.3333 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0437 _diffrn_reflns_av_unetI/netI 0.0361 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 31603 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.549 _diffrn_reflns_theta_min 2.148 _diffrn_source 'fine focus sealed tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.193 _exptl_absorpt_correction_T_max 0.973 _exptl_absorpt_correction_T_min 0.930 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2015) ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.361 _exptl_crystal_description block _exptl_crystal_F_000 532 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.258 _refine_diff_density_min -0.261 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 336 _refine_ls_number_reflns 5197 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.0866 _refine_ls_R_factor_gt 0.0445 _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^)+(0.0469P)^2^+0.5649P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1008 _refine_ls_wR_factor_ref 0.1257 _reflns_number_gt 3299 _reflns_number_total 5197 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ky3177sup1.cif _cod_data_source_block IX _cod_database_code 2021650 _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_min 0.964 _shelx_estimated_absorpt_t_max 0.974 _shelx_hkl_file ; 1 0 0 399.26 10.40 -2 0 0 802.82 22.10 -2 0 0 818.92 17.50 -2 0 0 802.62 17.50 -2 0 0 750.22 20.40 2 0 0 673.03 17.40 2 0 0 812.12 17.50 2 0 0 782.82 17.90 2 0 0 802.32 22.00 2 0 0 795.72 20.40 -3 0 0 0.30 0.40 -3 0 0 0.60 0.40 -3 0 0 0.20 0.40 -3 0 0 0.30 0.40 -3 0 0 0.40 0.50 3 0 0 0.40 0.50 3 0 0 1.10 0.50 3 0 0 0.30 0.50 -4 0 0 664.13 20.30 -4 0 0 667.03 15.60 -4 0 0 682.53 15.60 -4 0 0 686.63 15.60 -4 0 0 671.53 18.50 4 0 0 677.23 15.60 4 0 0 684.13 15.70 4 0 0 684.73 15.70 4 0 0 670.03 16.40 4 0 0 658.23 20.20 -5 0 0 8.30 0.90 -5 0 0 7.90 0.90 -5 0 0 9.70 1.00 -5 0 0 6.80 1.50 -5 0 0 8.90 1.30 5 0 0 9.20 0.70 5 0 0 9.30 1.40 5 0 0 8.10 1.10 5 0 0 7.90 0.50 5 0 0 9.20 1.10 -6 0 0 22.40 1.50 -6 0 0 21.20 1.40 -6 0 0 20.70 1.40 -6 0 0 20.10 2.10 -6 0 0 23.20 3.10 6 0 0 24.20 1.70 6 0 0 22.60 2.20 6 0 0 21.30 1.00 6 0 0 24.40 1.70 -7 0 0 63.09 2.70 -7 0 0 64.79 5.10 -7 0 0 68.39 3.80 -7 0 0 62.79 2.60 7 0 0 60.89 2.80 7 0 0 61.29 1.90 7 0 0 64.79 3.80 7 0 0 59.69 2.70 -8 0 0 -0.20 0.60 -8 0 0 -1.10 1.70 -8 0 0 0.80 1.00 -8 0 0 -0.60 0.70 8 0 0 -1.40 0.90 8 0 0 0.40 0.90 8 0 0 -0.10 1.40 -9 0 0 14.40 2.80 -9 0 0 7.90 1.80 9 0 0 10.70 1.60 9 0 0 12.20 2.50 -10 0 0 0.60 1.20 -10 0 0 -3.00 1.70 10 0 0 -0.80 1.50 10 0 0 1.90 1.20 -11 0 0 -0.90 2.00 11 0 0 0.30 1.40 11 0 0 1.90 1.30 -12 0 0 0.20 2.40 12 0 0 7.20 2.50 12 -1 0 4.40 1.70 12 -1 0 6.70 2.30 -12 1 0 2.70 2.80 11 -1 0 2.50 1.50 11 -1 0 -3.90 1.50 -11 1 0 0.20 2.30 10 -1 0 36.50 3.00 10 -1 0 48.50 4.20 -10 1 0 44.00 5.80 -10 1 0 41.10 3.50 9 -1 0 2.60 1.50 9 -1 0 0.30 1.20 9 -1 0 0.80 1.20 -9 1 0 1.70 1.30 -9 1 0 3.10 2.40 -9 1 0 0.00 1.00 8 -1 0 3.80 1.40 8 -1 0 1.10 1.50 8 -1 0 4.10 1.30 8 -1 0 5.90 0.90 8 -1 0 5.90 0.60 -8 1 0 4.90 1.20 -8 1 0 5.20 2.20 -8 1 0 4.10 1.30 -8 1 0 6.50 1.30 7 -1 0 55.29 2.00 7 -1 0 62.39 3.40 7 -1 0 58.39 2.90 7 -1 0 55.89 2.90 -7 1 0 60.59 2.70 -7 1 0 60.49 2.80 -7 1 0 55.49 3.20 -7 1 0 63.19 3.50 -7 1 0 58.89 4.80 6 -1 0 423.06 14.60 6 -1 0 437.06 11.00 6 -1 0 423.46 12.60 6 -1 0 402.76 11.60 6 -1 0 430.56 10.90 -6 1 0 423.76 11.70 -6 1 0 420.86 10.80 -6 1 0 425.46 10.80 -6 1 0 423.56 10.70 -6 1 0 428.96 14.70 -6 1 0 443.66 12.90 5 -1 0 77.89 3.50 5 -1 0 87.39 4.60 5 -1 0 84.09 3.20 5 -1 0 87.29 3.60 5 -1 0 87.59 3.20 -5 1 0 85.89 3.10 -5 1 0 91.49 3.10 -5 1 0 85.99 4.80 -5 1 0 88.09 3.40 -5 1 0 85.09 3.60 -5 1 0 84.89 3.00 4 -1 0 1.80 0.70 4 -1 0 2.10 0.60 4 -1 0 1.20 0.80 4 -1 0 3.20 0.80 4 -1 0 1.50 0.70 -4 1 0 1.70 0.60 -4 1 0 1.90 0.70 -4 1 0 1.20 0.60 -4 1 0 1.80 1.00 -4 1 0 1.80 0.60 -4 1 0 2.30 0.70 3 -1 0 535.55 14.40 3 -1 0 533.95 15.70 3 -1 0 529.55 12.50 3 -1 0 521.35 12.40 -3 1 0 540.85 12.40 -3 1 0 522.05 12.40 -3 1 0 525.05 15.70 -3 1 0 530.35 13.00 -3 1 0 522.75 14.30 -3 1 0 534.35 12.40 2 -1 0 259.37 6.40 2 -1 0 260.97 7.30 2 -1 0 262.97 6.40 2 -1 0 262.67 6.60 2 -1 0 260.07 8.00 -2 1 0 263.87 6.40 -2 1 0 253.37 8.10 -2 1 0 275.17 7.40 -2 1 0 254.17 6.60 -2 1 0 269.17 6.40 1 -1 0 239.38 6.60 1 -1 0 240.78 5.70 -1 1 0 250.67 5.70 -1 1 0 237.98 5.90 -1 -1 0 9.00 0.40 1 1 0 11.70 0.90 -2 -1 0 609.54 13.40 -2 -1 0 617.84 13.40 -2 -1 0 607.54 13.40 -2 -1 0 600.44 13.90 2 1 0 601.44 13.50 2 1 0 611.74 13.50 2 1 0 604.24 14.30 -3 -1 0 12.00 1.40 -3 -1 0 10.20 0.60 -3 -1 0 10.40 0.60 -3 -1 0 10.10 0.60 3 1 0 10.80 0.40 3 1 0 9.30 0.70 3 1 0 10.70 1.30 3 1 0 9.90 0.70 3 1 0 12.10 1.10 -4 -1 0 471.95 10.90 -4 -1 0 470.85 10.90 -4 -1 0 475.05 10.90 -4 -1 0 472.75 13.70 -4 -1 0 493.15 15.20 4 1 0 470.35 10.60 4 1 0 463.75 12.10 4 1 0 464.25 11.00 4 1 0 461.35 12.30 -5 -1 0 37.90 3.40 -5 -1 0 37.50 1.50 -5 -1 0 35.90 1.50 -5 -1 0 39.40 2.60 -5 -1 0 34.80 1.50 5 1 0 35.80 1.10 5 1 0 36.80 2.50 5 1 0 39.50 2.90 5 1 0 36.20 1.70 -6 -1 0 8.60 1.90 -6 -1 0 8.00 0.90 -6 -1 0 8.20 0.80 -6 -1 0 6.10 1.30 -6 -1 0 7.30 0.90 6 1 0 9.10 1.60 6 1 0 7.80 1.00 6 1 0 8.10 1.00 -7 -1 0 11.30 1.10 -7 -1 0 12.10 1.00 -7 -1 0 10.70 2.20 -7 -1 0 11.40 1.80 -7 -1 0 12.10 1.10 7 1 0 15.00 2.40 7 1 0 10.90 1.20 7 1 0 9.00 1.20 -8 -1 0 3.60 2.10 -8 -1 0 3.80 0.80 -8 -1 0 2.80 1.30 8 1 0 3.10 1.60 8 1 0 3.40 1.00 8 1 0 1.60 0.90 -9 -1 0 4.60 2.20 -9 -1 0 5.00 1.60 9 1 0 6.80 1.20 9 1 0 6.40 2.20 -10 -1 0 13.00 3.20 10 1 0 12.20 1.40 10 1 0 10.50 2.70 -11 -1 0 1.60 2.40 11 1 0 0.40 2.20 12 -2 0 -1.90 1.80 12 -2 0 0.10 1.70 -12 2 0 2.50 2.70 11 -2 0 12.80 2.90 11 -2 0 12.90 2.20 -11 2 0 7.60 3.30 10 -2 0 6.00 2.10 10 -2 0 8.10 2.00 -10 2 0 7.30 2.90 -10 2 0 4.80 1.60 9 -2 0 3.70 1.50 9 -2 0 3.50 1.50 9 -2 0 2.10 1.30 9 -2 0 5.30 1.00 -9 2 0 6.20 2.10 -9 2 0 3.40 1.40 -9 2 0 2.80 1.20 8 -2 0 0.30 0.70 8 -2 0 2.40 0.90 8 -2 0 2.00 1.40 8 -2 0 2.90 1.30 8 -2 0 1.60 1.30 -8 2 0 1.30 1.00 -8 2 0 3.00 2.00 -8 2 0 2.40 1.10 -8 2 0 1.60 1.10 7 -2 0 151.18 5.70 7 -2 0 139.69 5.10 7 -2 0 148.89 5.20 7 -2 0 146.29 5.70 -7 2 0 146.89 5.80 -7 2 0 153.58 7.40 -7 2 0 146.89 5.30 -7 2 0 144.99 5.00 -7 2 0 141.89 5.00 6 -2 0 56.09 3.00 6 -2 0 59.59 2.90 6 -2 0 54.59 3.00 6 -2 0 59.59 2.90 6 -2 0 56.29 3.90 -6 2 0 54.79 3.90 -6 2 0 58.89 2.70 -6 2 0 59.99 3.10 -6 2 0 55.69 2.70 -6 2 0 58.19 2.70 -6 2 0 55.29 2.90 5 -2 0 110.49 3.90 5 -2 0 106.59 5.00 5 -2 0 107.69 3.80 5 -2 0 102.49 4.20 -5 2 0 103.49 3.70 -5 2 0 103.29 3.70 -5 2 0 101.59 3.70 -5 2 0 105.69 5.30 -5 2 0 107.49 4.30 -5 2 0 108.69 3.80 4 -2 0 245.68 6.60 4 -2 0 248.28 7.60 4 -2 0 239.28 6.80 4 -2 0 244.18 8.50 4 -2 0 243.18 6.70 -4 2 0 240.48 6.60 -4 2 0 235.98 7.50 -4 2 0 245.88 8.60 -4 2 0 231.08 6.70 -4 2 0 247.68 6.60 -4 2 0 247.58 6.60 3 -2 0 22.10 1.50 3 -2 0 22.80 1.60 3 -2 0 21.20 1.50 3 -2 0 20.90 1.70 3 -2 0 18.80 1.40 -3 2 0 22.00 1.30 -3 2 0 26.70 1.70 -3 2 0 21.40 1.80 -3 2 0 21.80 1.40 -3 2 0 21.50 1.30 2 -2 0 83.39 3.00 2 -2 0 84.09 2.70 2 -2 0 81.99 2.60 2 -2 0 85.19 2.70 2 -2 0 85.69 3.30 2 -2 0 80.49 2.60 -2 2 0 81.09 2.60 -2 2 0 81.19 2.60 -2 2 0 79.89 3.20 -2 2 0 78.29 2.60 -2 2 0 79.89 2.60 1 -2 0 0.70 0.50 1 -2 0 1.00 0.40 1 -2 0 0.80 0.40 1 -2 0 1.40 0.50 1 -2 0 0.80 0.50 -1 2 0 1.20 0.40 -1 2 0 0.20 0.50 -1 2 0 1.70 0.50 -1 2 0 0.80 0.40 -1 2 0 1.40 0.40 0 -2 0 319.97 8.10 0 -2 0 320.27 7.60 0 -2 0 325.67 7.70 0 2 0 325.27 7.90 0 2 0 339.77 7.70 0 2 0 316.77 8.10 0 2 0 350.16 7.70 0 2 0 333.37 7.60 -1 -2 0 67.99 1.70 -1 -2 0 64.79 1.70 1 2 0 62.19 1.60 1 2 0 52.49 1.60 1 2 0 65.19 2.40 1 2 0 66.29 1.70 -2 -2 0 0.50 0.30 -2 -2 0 0.10 0.30 -2 -2 0 0.10 0.30 2 2 0 0.60 0.80 2 2 0 0.30 0.10 2 2 0 -0.10 0.20 -3 -2 0 76.59 1.90 -3 -2 0 76.19 2.20 3 2 0 76.09 1.90 3 2 0 80.19 3.20 3 2 0 75.69 3.40 3 2 0 76.09 1.90 -4 -2 0 18.40 0.60 -4 -2 0 20.90 2.40 4 2 0 20.30 2.20 4 2 0 20.00 0.80 4 2 0 19.80 0.80 4 2 0 17.40 1.60 -5 -2 0 5.80 0.40 -5 -2 0 6.80 1.40 -5 -2 0 4.70 1.50 -5 -2 0 6.30 0.50 5 2 0 5.90 1.30 5 2 0 6.10 0.70 5 2 0 6.90 0.70 5 2 0 5.30 1.50 -6 -2 0 1.20 0.30 -6 -2 0 1.20 0.30 -6 -2 0 -1.40 1.20 -6 -2 0 1.70 1.00 6 2 0 2.20 1.40 6 2 0 0.40 0.50 6 2 0 0.70 0.50 6 2 0 -0.10 0.80 -7 -2 0 0.40 1.70 -7 -2 0 0.60 1.00 -7 -2 0 0.00 0.20 -7 -2 0 0.10 0.30 7 2 0 -0.20 0.50 7 2 0 3.20 1.80 7 2 0 0.50 0.50 -8 -2 0 1.20 1.10 -8 -2 0 -0.90 1.60 8 2 0 0.40 0.50 8 2 0 0.80 1.30 8 2 0 0.80 0.50 -9 -2 0 6.00 2.10 -9 -2 0 8.40 2.00 9 2 0 8.20 2.50 -10 -2 0 3.50 2.30 10 2 0 -0.10 2.10 -11 -2 0 -0.70 2.00 11 2 0 -0.10 2.30 13 -3 0 0.90 2.00 13 -3 0 1.30 2.10 -13 3 0 1.70 3.40 12 -3 0 2.50 1.90 12 -3 0 2.20 2.30 -12 3 0 3.70 2.90 11 -3 0 5.70 2.00 11 -3 0 6.60 2.00 -11 3 0 2.60 1.60 -11 3 0 1.30 2.10 10 -3 0 56.29 2.80 10 -3 0 60.79 3.90 10 -3 0 56.59 4.00 10 -3 0 53.09 3.90 -10 3 0 53.89 4.00 -10 3 0 62.99 3.70 -10 3 0 56.49 6.40 9 -3 0 23.00 2.50 9 -3 0 23.70 2.70 9 -3 0 25.50 2.40 9 -3 0 27.60 2.00 9 -3 0 24.10 3.00 -9 3 0 19.50 3.30 -9 3 0 23.60 2.30 -9 3 0 23.40 2.80 8 -3 0 -0.40 1.20 8 -3 0 -0.60 1.20 8 -3 0 0.00 0.80 8 -3 0 1.10 1.00 -8 3 0 0.30 1.10 -8 3 0 -1.50 0.90 -8 3 0 1.90 1.10 -8 3 0 1.80 1.80 7 -3 0 1.90 1.00 7 -3 0 1.30 0.90 7 -3 0 2.70 1.00 7 -3 0 2.10 1.30 -7 3 0 1.80 1.30 -7 3 0 4.30 1.20 -7 3 0 1.10 0.90 -7 3 0 2.20 1.10 6 -3 0 5.80 1.40 6 -3 0 6.60 1.20 6 -3 0 5.40 1.30 6 -3 0 7.00 1.20 -6 3 0 5.40 1.80 -6 3 0 4.50 1.20 -6 3 0 8.30 1.30 -6 3 0 6.50 1.30 -6 3 0 5.90 1.30 -6 3 0 5.70 1.10 5 -3 0 8.20 1.30 5 -3 0 4.70 1.20 5 -3 0 6.10 1.30 5 -3 0 6.80 1.20 5 -3 0 5.90 1.10 -5 3 0 4.90 1.50 -5 3 0 7.80 1.10 -5 3 0 7.60 1.20 -5 3 0 6.00 1.20 -5 3 0 6.50 1.30 -5 3 0 7.30 1.20 4 -3 0 23.10 2.00 4 -3 0 23.90 1.70 4 -3 0 27.40 2.00 4 -3 0 25.20 1.80 4 -3 0 26.50 1.70 -4 3 0 25.70 1.80 -4 3 0 26.20 2.20 -4 3 0 29.30 2.10 -4 3 0 25.20 1.60 -4 3 0 27.10 1.60 -4 3 0 23.10 1.80 -4 3 0 25.40 1.80 3 -3 0 1.40 0.70 3 -3 0 0.70 0.60 3 -3 0 -1.00 0.70 3 -3 0 0.80 0.60 3 -3 0 0.20 0.60 3 -3 0 1.10 0.80 -3 3 0 0.40 0.50 -3 3 0 0.30 0.80 -3 3 0 0.40 0.70 -3 3 0 1.50 0.60 -3 3 0 0.70 0.50 -3 3 0 0.70 0.60 2 -3 0 298.77 7.80 2 -3 0 289.97 7.90 2 -3 0 303.87 7.70 2 -3 0 294.47 7.60 2 -3 0 297.67 9.20 -2 3 0 288.37 7.80 -2 3 0 295.37 7.70 -2 3 0 303.17 7.60 -2 3 0 312.07 9.40 -2 3 0 290.47 7.70 1 -3 0 0.60 0.40 1 -3 0 0.50 0.50 1 -3 0 0.70 0.50 1 -3 0 -0.50 0.60 1 -3 0 0.10 0.60 -1 3 0 0.70 0.50 -1 3 0 1.60 0.60 -1 3 0 0.60 0.50 -1 3 0 0.50 0.60 -1 3 0 0.70 0.40 0 -3 0 295.07 7.30 0 -3 0 299.97 8.10 0 -3 0 295.07 7.90 0 -3 0 295.77 7.30 0 3 0 326.87 7.30 0 3 0 304.07 7.30 0 3 0 295.67 7.90 0 3 0 295.57 7.80 0 3 0 315.77 7.40 -1 -3 0 54.29 1.70 -1 -3 0 54.39 2.30 -1 -3 0 51.59 1.70 1 3 0 62.39 2.60 1 3 0 55.89 1.80 1 3 0 57.19 1.60 -2 -3 0 376.36 8.60 -2 -3 0 400.56 8.60 -2 -3 0 382.86 9.10 2 3 0 387.66 8.70 2 3 0 391.16 10.30 2 3 0 380.96 8.70 2 3 0 394.46 10.20 -3 -3 0 433.96 10.60 -3 -3 0 437.46 9.90 -3 -3 0 429.36 9.70 3 3 0 430.06 11.50 3 3 0 437.46 11.70 -4 -3 0 20.50 0.70 -4 -3 0 20.60 2.50 -4 -3 0 19.50 0.90 4 3 0 21.60 2.50 4 3 0 20.80 1.90 -5 -3 0 6.20 1.70 5 3 0 7.90 1.80 5 3 0 7.00 1.70 -6 -3 0 0.30 1.00 -6 -3 0 0.80 1.50 6 3 0 0.10 1.00 6 3 0 -1.10 1.80 -7 -3 0 23.20 2.80 -7 -3 0 19.40 3.20 7 3 0 17.90 3.20 7 3 0 21.20 3.00 -8 -3 0 -0.50 1.70 -8 -3 0 3.00 1.40 8 3 0 1.60 1.80 -9 -3 0 4.40 1.70 -9 -3 0 5.00 2.40 9 3 0 3.00 2.20 -10 -3 0 0.40 2.00 10 3 0 -0.50 1.40 13 -4 0 4.10 2.50 13 -4 0 4.60 2.20 -13 4 0 0.90 3.30 12 -4 0 1.20 2.10 12 -4 0 -1.40 1.70 -12 4 0 0.50 2.10 11 -4 0 2.40 1.80 11 -4 0 1.30 1.90 -11 4 0 0.60 1.50 -11 4 0 0.80 1.30 -11 4 0 2.30 2.90 10 -4 0 4.50 1.90 10 -4 0 5.60 1.70 10 -4 0 4.70 1.30 10 -4 0 4.10 1.40 10 -4 0 6.50 1.90 -10 4 0 7.10 2.50 -10 4 0 2.60 1.60 -10 4 0 5.50 1.70 9 -4 0 -3.10 1.30 9 -4 0 -1.50 1.00 9 -4 0 1.00 1.00 9 -4 0 0.20 1.40 -9 4 0 -0.90 1.40 -9 4 0 -2.00 1.10 -9 4 0 0.10 1.20 8 -4 0 1.30 1.30 8 -4 0 -1.00 0.90 8 -4 0 0.90 0.90 -8 4 0 2.30 1.20 -8 4 0 2.00 1.00 7 -4 0 7.50 1.40 7 -4 0 9.50 1.80 7 -4 0 6.30 1.60 -7 4 0 7.90 1.90 -7 4 0 9.40 1.40 -7 4 0 7.00 1.50 6 -4 0 28.90 2.40 6 -4 0 26.10 2.30 6 -4 0 33.10 2.50 6 -4 0 29.50 2.40 6 -4 0 32.00 3.00 -6 4 0 27.40 2.90 -6 4 0 28.40 2.40 -6 4 0 27.20 2.00 -6 4 0 27.90 2.50 -6 4 0 30.60 2.10 -6 4 0 30.50 2.20 5 -4 0 0.10 0.80 5 -4 0 0.20 0.90 5 -4 0 -0.20 0.80 5 -4 0 -1.10 0.70 5 -4 0 -0.60 0.80 -5 4 0 -1.40 0.80 -5 4 0 1.00 0.70 -5 4 0 0.60 0.90 -5 4 0 0.90 1.00 -5 4 0 -0.10 0.60 -5 4 0 0.50 0.80 -5 4 0 -0.70 0.90 4 -4 0 90.29 4.10 4 -4 0 84.39 3.50 4 -4 0 90.79 4.20 4 -4 0 86.49 3.60 4 -4 0 88.69 3.50 4 -4 0 87.59 3.50 -4 4 0 85.79 3.40 -4 4 0 86.09 3.30 -4 4 0 85.69 3.60 -4 4 0 88.09 4.30 -4 4 0 88.39 3.40 -4 4 0 82.49 3.30 3 -4 0 348.37 9.10 3 -4 0 352.06 11.10 3 -4 0 345.87 10.70 3 -4 0 331.97 9.30 3 -4 0 341.87 9.20 3 -4 0 339.27 9.10 -3 4 0 348.17 9.20 -3 4 0 347.47 11.10 -3 4 0 341.37 9.00 -3 4 0 347.37 9.10 -3 4 0 341.07 9.10 -3 4 0 340.77 9.20 2 -4 0 550.34 15.90 2 -4 0 527.65 13.50 2 -4 0 519.35 13.70 2 -4 0 539.05 13.10 2 -4 0 525.15 13.00 -2 4 0 533.55 13.00 -2 4 0 521.25 13.60 -2 4 0 543.35 13.10 -2 4 0 545.55 13.10 -2 4 0 537.65 13.40 -2 4 0 548.35 15.90 1 -4 0 282.57 7.30 1 -4 0 289.97 7.80 1 -4 0 279.97 7.30 1 -4 0 277.47 9.00 1 -4 0 274.77 8.00 -1 4 0 276.67 7.30 -1 4 0 279.47 7.70 -1 4 0 295.77 7.30 -1 4 0 287.47 7.30 0 -4 0 50.29 2.50 0 -4 0 50.49 1.90 0 -4 0 49.20 2.30 0 -4 0 49.90 2.00 0 4 0 51.59 2.40 0 4 0 55.29 2.00 0 4 0 52.59 2.50 0 4 0 49.00 2.30 0 4 0 51.89 2.00 0 4 0 50.79 1.90 -1 -4 0 2.80 0.60 -1 -4 0 2.70 0.50 -1 -4 0 2.70 0.70 1 4 0 3.10 0.60 1 4 0 2.70 0.70 1 4 0 4.60 1.10 1 4 0 4.20 0.90 -2 -4 0 0.00 0.20 -2 -4 0 -0.10 0.50 -2 -4 0 0.20 0.60 -2 -4 0 -0.10 0.30 2 4 0 -0.10 0.80 2 4 0 0.50 0.90 2 4 0 -0.30 0.30 2 4 0 -0.10 0.40 -3 -4 0 142.79 3.90 -3 -4 0 146.39 5.40 -3 -4 0 142.19 4.30 -3 -4 0 144.69 4.00 3 4 0 144.09 5.50 3 4 0 148.09 5.30 -4 -4 0 3.20 0.60 -4 -4 0 2.40 0.70 4 4 0 5.10 1.80 4 4 0 2.90 1.10 -5 -4 0 0.30 1.30 5 4 0 0.50 1.10 5 4 0 0.80 1.40 -6 -4 0 11.30 2.10 -6 -4 0 16.60 2.80 6 4 0 13.00 2.90 6 4 0 12.70 2.40 -7 -4 0 0.10 1.40 -7 -4 0 1.10 1.40 7 4 0 1.40 2.30 7 4 0 -0.50 1.20 -8 -4 0 7.10 2.20 -8 -4 0 4.20 1.70 8 4 0 7.90 2.30 -9 -4 0 1.60 1.80 9 4 0 1.40 2.40 13 -5 0 1.50 2.10 13 -5 0 -1.30 1.90 -13 5 0 -1.70 2.30 12 -5 0 4.70 2.30 12 -5 0 5.70 2.30 -12 5 0 5.60 3.60 11 -5 0 46.20 4.10 11 -5 0 37.40 3.80 11 -5 0 35.80 3.00 -11 5 0 47.90 6.60 -11 5 0 48.60 3.70 -11 5 0 40.70 4.00 10 -5 0 0.90 1.20 10 -5 0 -3.20 1.70 -10 5 0 1.20 1.90 -10 5 0 0.50 1.30 -10 5 0 0.30 1.20 9 -5 0 1.20 1.90 9 -5 0 1.30 1.80 9 -5 0 3.90 1.40 -9 5 0 2.10 1.50 -9 5 0 1.50 1.30 -9 5 0 2.40 2.30 8 -5 0 57.59 3.80 8 -5 0 65.09 3.80 8 -5 0 62.49 3.80 8 -5 0 60.79 3.60 -8 5 0 57.79 3.30 -8 5 0 66.29 3.80 -8 5 0 64.59 5.00 -8 5 0 64.49 4.20 7 -5 0 0.70 1.00 7 -5 0 -0.90 1.10 7 -5 0 1.30 1.40 7 -5 0 0.20 1.00 -7 5 0 -0.30 0.70 -7 5 0 0.40 1.30 -7 5 0 0.40 1.20 -7 5 0 -0.20 1.10 6 -5 0 47.30 3.00 6 -5 0 49.50 3.40 6 -5 0 46.70 2.90 6 -5 0 50.89 3.10 -6 5 0 51.09 2.70 -6 5 0 52.69 4.20 -6 5 0 47.90 2.90 5 -5 0 3.10 1.30 5 -5 0 4.40 1.10 5 -5 0 4.10 1.40 5 -5 0 4.20 1.20 5 -5 0 4.30 1.30 -5 5 0 1.90 1.10 -5 5 0 3.60 1.10 -5 5 0 1.40 1.30 -5 5 0 5.90 1.10 -5 5 0 3.40 1.50 4 -5 0 17.90 2.30 4 -5 0 16.70 1.90 4 -5 0 15.70 1.90 4 -5 0 18.20 2.00 4 -5 0 17.60 1.60 4 -5 0 16.80 2.10 -4 5 0 18.00 1.90 -4 5 0 20.20 1.80 -4 5 0 16.50 1.80 -4 5 0 19.30 2.60 -4 5 0 15.90 1.40 -4 5 0 20.10 1.60 3 -5 0 197.98 6.10 3 -5 0 187.98 6.10 3 -5 0 205.68 7.40 3 -5 0 201.18 6.10 3 -5 0 200.58 6.40 -3 5 0 201.98 6.10 -3 5 0 196.28 6.10 -3 5 0 203.58 7.40 -3 5 0 206.08 6.20 -3 5 0 208.18 6.30 -3 5 0 193.98 6.10 2 -5 0 79.69 3.20 2 -5 0 82.99 3.80 2 -5 0 76.89 3.40 2 -5 0 81.99 3.20 2 -5 0 80.19 3.20 -2 5 0 79.19 3.40 -2 5 0 81.69 3.30 -2 5 0 83.49 3.20 -2 5 0 78.59 3.20 -2 5 0 75.19 3.00 1 -5 0 25.10 2.20 1 -5 0 23.30 1.60 1 -5 0 25.90 1.90 1 -5 0 27.30 1.60 1 -5 0 24.70 2.00 -1 5 0 24.00 1.80 -1 5 0 25.90 1.90 -1 5 0 24.70 1.80 -1 5 0 25.40 1.60 -1 5 0 25.70 1.70 0 -5 0 50.89 2.10 0 -5 0 52.59 2.10 0 -5 0 50.59 2.80 0 -5 0 53.69 2.70 0 5 0 47.20 2.50 0 5 0 52.99 2.20 0 5 0 54.59 2.20 0 5 0 51.19 2.80 0 5 0 56.49 2.60 0 5 0 53.59 2.10 -1 -5 0 15.50 1.10 -1 -5 0 15.30 1.80 -1 -5 0 16.00 1.10 -1 -5 0 15.20 1.80 1 5 0 14.70 1.60 1 5 0 12.30 1.70 1 5 0 15.00 1.00 1 5 0 14.00 1.20 -2 -5 0 58.39 1.80 -2 -5 0 55.39 2.30 -2 -5 0 55.29 3.00 -2 -5 0 57.19 1.80 2 5 0 60.29 3.10 2 5 0 54.09 3.40 2 5 0 56.19 1.90 -3 -5 0 21.50 1.60 -3 -5 0 22.60 1.30 -3 -5 0 20.80 2.40 -3 -5 0 22.70 1.50 3 5 0 20.40 2.60 3 5 0 19.30 2.00 -4 -5 0 101.79 3.50 -4 -5 0 103.29 3.20 -4 -5 0 103.09 5.00 4 5 0 112.19 5.50 4 5 0 95.29 4.90 -5 -5 0 25.70 1.30 -5 -5 0 20.80 2.90 -5 -5 0 25.50 3.00 5 5 0 24.80 3.40 5 5 0 24.20 2.60 -6 -5 0 16.90 2.40 -6 -5 0 14.10 2.60 6 5 0 13.60 2.70 6 5 0 16.20 3.20 -7 -5 0 4.70 1.70 -7 -5 0 2.70 1.80 -7 -5 0 4.00 1.50 7 5 0 2.40 2.00 7 5 0 1.60 1.90 -8 -5 0 3.30 1.80 -8 -5 0 -2.00 0.90 -8 -5 0 2.80 1.60 8 5 0 1.60 2.00 8 5 0 0.50 2.20 -9 -5 0 -0.60 1.10 -9 -5 0 0.80 2.10 9 5 0 2.70 2.30 13 -6 0 1.20 2.30 13 -6 0 -1.10 2.00 -13 6 0 -3.40 3.30 12 -6 0 28.00 3.80 12 -6 0 29.60 3.80 12 -6 0 24.90 3.00 -12 6 0 29.30 3.50 -12 6 0 20.50 4.20 11 -6 0 9.30 2.20 11 -6 0 1.80 1.60 11 -6 0 7.70 2.20 -11 6 0 11.20 3.20 -11 6 0 8.90 2.30 10 -6 0 15.60 2.80 -10 6 0 12.90 2.50 -10 6 0 18.20 3.70 9 -6 0 17.80 2.80 9 -6 0 15.70 2.60 -9 6 0 18.00 3.20 -9 6 0 14.70 2.30 8 -6 0 66.29 4.00 8 -6 0 64.69 3.90 -8 6 0 67.59 5.30 -8 6 0 73.29 4.20 7 -6 0 63.79 3.70 7 -6 0 67.99 3.90 7 -6 0 74.29 4.50 -7 6 0 75.49 3.60 -7 6 0 68.69 3.80 -7 6 0 74.39 5.50 6 -6 0 42.10 3.20 6 -6 0 44.60 3.50 6 -6 0 43.00 3.10 -6 6 0 43.60 2.60 -6 6 0 42.90 4.20 -6 6 0 46.60 3.20 5 -6 0 13.30 1.90 5 -6 0 11.60 1.90 5 -6 0 13.10 2.00 5 -6 0 10.00 1.70 5 -6 0 12.90 2.10 5 -6 0 15.30 2.00 -5 6 0 12.40 2.00 -5 6 0 12.50 1.90 -5 6 0 9.20 1.50 -5 6 0 13.50 1.70 -5 6 0 10.50 2.00 4 -6 0 21.90 2.20 4 -6 0 26.30 2.40 4 -6 0 20.90 2.10 4 -6 0 23.20 2.50 4 -6 0 23.80 2.20 4 -6 0 23.60 2.90 -4 6 0 22.00 2.30 -4 6 0 25.50 2.60 -4 6 0 25.80 1.90 -4 6 0 21.70 1.80 -4 6 0 23.20 1.90 3 -6 0 28.80 2.60 3 -6 0 29.50 2.20 3 -6 0 27.60 2.50 3 -6 0 27.80 2.20 3 -6 0 27.50 2.00 -3 6 0 28.90 2.40 -3 6 0 28.30 2.80 -3 6 0 29.50 2.00 -3 6 0 32.10 2.10 -3 6 0 27.10 2.00 -3 6 0 29.90 2.00 2 -6 0 3.30 0.90 2 -6 0 3.20 1.10 2 -6 0 2.60 1.30 2 -6 0 5.20 1.20 2 -6 0 4.70 1.20 -2 6 0 2.90 1.20 -2 6 0 4.00 1.10 -2 6 0 5.20 1.10 -2 6 0 3.40 0.90 1 -6 0 122.99 5.30 1 -6 0 123.99 5.10 1 -6 0 119.09 4.60 1 -6 0 121.39 4.10 1 -6 0 122.99 4.20 -1 6 0 123.09 4.10 -1 6 0 127.19 4.20 -1 6 0 124.29 4.30 -1 6 0 119.39 4.50 -1 6 0 127.49 4.80 0 -6 0 8.40 1.00 0 -6 0 6.90 1.30 0 -6 0 7.80 1.00 0 -6 0 7.00 1.40 0 6 0 9.00 1.70 0 6 0 7.00 1.10 0 6 0 8.40 1.30 0 6 0 9.00 1.20 0 6 0 8.20 1.40 0 6 0 8.40 1.10 -1 -6 0 23.40 2.30 -1 -6 0 25.00 1.40 -1 -6 0 24.70 1.50 -1 -6 0 23.30 1.90 -1 -6 0 19.70 2.40 1 6 0 23.70 2.60 1 6 0 22.20 2.10 1 6 0 25.20 1.60 1 6 0 23.70 1.40 -2 -6 0 1.10 1.00 -2 -6 0 0.90 0.80 -2 -6 0 1.10 0.50 -2 -6 0 0.70 0.90 -2 -6 0 0.70 0.40 -2 -6 0 0.30 1.10 2 6 0 1.70 1.60 2 6 0 0.50 1.00 2 6 0 1.90 0.60 -3 -6 0 8.30 1.30 -3 -6 0 9.60 1.40 -3 -6 0 10.10 1.70 -3 -6 0 10.80 1.20 3 6 0 11.50 2.10 3 6 0 12.20 2.20 -4 -6 0 3.50 0.60 -4 -6 0 1.60 0.80 -4 -6 0 0.60 1.40 -4 -6 0 1.70 0.90 4 6 0 -0.30 1.10 4 6 0 2.50 1.60 -5 -6 0 7.60 2.00 -5 -6 0 7.50 2.10 5 6 0 9.50 2.40 5 6 0 7.50 2.20 -6 -6 0 3.30 1.70 -6 -6 0 2.60 1.60 6 6 0 3.50 1.60 6 6 0 1.90 2.40 -7 -6 0 -0.70 1.30 -7 -6 0 1.60 1.60 -7 -6 0 0.70 1.50 7 6 0 -1.80 2.40 7 6 0 0.40 1.80 -8 -6 0 3.60 1.90 -8 -6 0 2.90 2.00 8 6 0 2.50 2.50 8 6 0 -2.60 2.60 13 -7 0 0.60 2.40 13 -7 0 0.40 2.00 13 -7 0 0.60 2.10 -13 7 0 0.90 2.70 12 -7 0 2.50 2.50 12 -7 0 3.40 2.00 12 -7 0 2.50 1.80 -12 7 0 4.70 2.10 -12 7 0 1.20 2.70 11 -7 0 1.50 1.70 -11 7 0 0.50 2.90 -11 7 0 -0.70 1.70 10 -7 0 -1.50 1.70 10 -7 0 -2.60 1.90 -10 7 0 -2.60 2.20 -10 7 0 -0.20 1.30 9 -7 0 5.50 1.80 9 -7 0 2.60 1.80 -9 7 0 1.20 1.80 -9 7 0 3.20 2.60 8 -7 0 32.50 3.00 8 -7 0 27.40 3.10 -8 7 0 24.00 3.40 -8 7 0 24.10 2.80 7 -7 0 -0.40 1.40 7 -7 0 2.80 1.70 -7 7 0 -0.60 1.10 -7 7 0 0.90 1.80 6 -7 0 -0.40 1.20 6 -7 0 -0.40 1.40 6 -7 0 -0.20 1.30 -6 7 0 0.60 1.60 -6 7 0 0.50 1.50 5 -7 0 16.90 2.00 5 -7 0 18.70 2.10 5 -7 0 19.40 2.20 -5 7 0 26.90 3.50 -5 7 0 21.80 2.10 -5 7 0 24.70 2.70 4 -7 0 25.80 2.50 4 -7 0 28.80 2.80 4 -7 0 32.90 3.10 4 -7 0 31.70 2.60 -4 7 0 32.10 3.40 -4 7 0 27.10 2.40 -4 7 0 31.90 2.50 -4 7 0 29.10 2.40 3 -7 0 1.50 1.20 3 -7 0 4.40 1.10 3 -7 0 5.00 1.60 3 -7 0 5.40 1.20 -3 7 0 2.00 1.00 -3 7 0 3.00 1.10 -3 7 0 3.80 1.40 2 -7 0 159.98 5.90 2 -7 0 164.78 6.40 2 -7 0 170.58 5.70 2 -7 0 167.88 7.00 -2 7 0 168.78 5.60 -2 7 0 171.28 6.00 -2 7 0 178.38 5.70 -2 7 0 184.38 5.90 -2 7 0 165.18 6.00 1 -7 0 2.80 1.00 1 -7 0 2.20 1.00 1 -7 0 2.80 1.20 1 -7 0 4.20 1.30 -1 7 0 3.70 1.20 -1 7 0 2.90 1.40 -1 7 0 2.90 1.10 -1 7 0 4.40 1.20 0 -7 0 28.30 2.60 0 -7 0 31.60 2.60 0 -7 0 30.90 1.90 0 7 0 29.50 1.90 0 7 0 28.30 2.30 0 7 0 26.50 1.90 0 7 0 26.90 2.50 0 7 0 29.00 1.80 -1 -7 0 0.70 1.10 -1 -7 0 1.20 0.70 -1 -7 0 1.50 1.10 -1 -7 0 0.50 1.10 -1 -7 0 0.60 0.70 1 7 0 0.70 0.80 1 7 0 1.20 0.90 1 7 0 -0.20 0.20 1 7 0 1.10 0.70 1 7 0 0.10 1.10 -2 -7 0 39.80 2.40 -2 -7 0 40.30 2.50 -2 -7 0 38.00 3.30 -2 -7 0 41.90 3.30 -2 -7 0 39.30 1.60 -2 -7 0 36.00 1.60 2 7 0 39.40 3.10 2 7 0 34.30 1.70 2 7 0 37.40 3.20 -3 -7 0 28.50 2.20 -3 -7 0 30.80 3.20 -3 -7 0 33.00 3.20 -3 -7 0 29.20 2.10 -3 -7 0 29.00 1.90 3 7 0 25.60 2.90 3 7 0 33.60 3.30 -4 -7 0 1.10 0.90 -4 -7 0 1.20 1.20 -4 -7 0 -1.10 1.70 4 7 0 1.30 1.70 4 7 0 0.40 1.40 -5 -7 0 10.60 2.30 -5 -7 0 8.50 1.90 -5 -7 0 6.90 2.00 5 7 0 12.40 3.00 5 7 0 6.80 2.20 -6 -7 0 0.00 1.50 -6 -7 0 -0.60 1.30 -6 -7 0 0.80 1.50 6 7 0 -1.00 1.70 6 7 0 5.60 2.20 -7 -7 0 0.20 1.50 -7 -7 0 1.50 1.60 -7 -7 0 -2.60 1.60 -7 -7 0 3.70 1.60 7 7 0 -1.60 1.10 7 7 0 -1.10 2.80 13 -8 0 2.90 2.70 13 -8 0 -1.30 1.90 13 -8 0 -1.80 1.80 -13 8 0 -0.20 2.80 12 -8 0 -0.20 1.60 12 -8 0 2.80 2.00 -12 8 0 1.10 2.60 -12 8 0 6.00 2.40 11 -8 0 1.40 2.40 11 -8 0 -1.50 1.60 -11 8 0 0.20 3.10 -11 8 0 0.70 1.50 10 -8 0 3.80 1.90 10 -8 0 7.10 2.20 -10 8 0 7.30 2.70 -10 8 0 4.70 2.30 9 -8 0 37.20 3.80 9 -8 0 33.70 3.40 -9 8 0 35.50 3.30 -9 8 0 32.20 4.40 8 -8 0 14.50 2.40 8 -8 0 14.70 2.50 -8 8 0 12.00 2.60 -8 8 0 17.90 2.60 7 -8 0 7.80 1.90 7 -8 0 11.30 2.20 -7 8 0 7.10 1.80 -7 8 0 6.50 2.10 6 -8 0 1.20 1.40 6 -8 0 0.30 1.10 6 -8 0 -1.90 1.30 -6 8 0 -0.10 1.20 -6 8 0 -0.30 1.20 5 -8 0 11.80 2.10 5 -8 0 11.60 2.10 5 -8 0 9.10 1.60 -5 8 0 7.00 2.10 -5 8 0 12.90 2.30 4 -8 0 10.10 1.90 4 -8 0 11.50 1.70 4 -8 0 9.00 2.00 -4 8 0 10.20 1.80 -4 8 0 9.00 1.50 3 -8 0 161.48 6.60 3 -8 0 170.38 7.30 3 -8 0 160.48 6.00 3 -8 0 171.18 6.40 -3 8 0 179.28 6.00 -3 8 0 170.78 6.20 2 -8 0 29.70 2.70 2 -8 0 31.20 3.20 2 -8 0 30.10 2.30 2 -8 0 25.10 3.00 -2 8 0 31.70 3.00 -2 8 0 31.60 2.50 -2 8 0 26.20 2.20 1 -8 0 10.30 1.50 1 -8 0 7.90 1.70 1 -8 0 9.20 1.70 1 -8 0 10.00 2.00 -1 8 0 12.90 1.70 -1 8 0 10.80 1.90 -1 8 0 12.00 1.80 -1 8 0 12.00 1.60 0 -8 0 7.40 1.70 0 -8 0 12.30 2.00 0 -8 0 11.00 1.40 0 -8 0 12.80 2.20 0 8 0 11.60 1.60 0 8 0 11.10 2.10 0 8 0 12.80 1.50 0 8 0 10.90 1.40 -1 -8 0 8.30 1.70 -1 -8 0 5.80 2.20 -1 -8 0 7.20 1.10 -1 -8 0 5.70 1.50 -1 -8 0 6.10 1.70 1 8 0 5.30 1.20 1 8 0 4.50 1.70 1 8 0 5.80 1.80 1 8 0 7.40 1.00 -2 -8 0 14.90 1.90 -2 -8 0 14.40 1.90 -2 -8 0 8.00 2.40 -2 -8 0 11.70 2.10 2 8 0 12.10 2.70 2 8 0 8.20 1.00 2 8 0 7.40 2.00 -3 -8 0 -3.70 1.70 -3 -8 0 0.90 1.20 -3 -8 0 3.00 1.40 -3 -8 0 3.60 1.40 3 8 0 -1.80 2.00 3 8 0 0.10 1.50 -4 -8 0 7.60 2.20 -4 -8 0 9.30 2.10 4 8 0 8.80 2.90 4 8 0 8.30 2.30 -5 -8 0 1.30 1.60 -5 -8 0 -1.50 1.30 -5 -8 0 4.70 1.70 5 8 0 5.50 3.00 5 8 0 0.40 1.70 -6 -8 0 1.50 1.70 -6 -8 0 0.70 2.00 6 8 0 2.40 2.30 6 8 0 1.10 2.20 13 -9 0 1.40 2.10 13 -9 0 -3.20 1.90 -13 9 0 1.30 3.80 -13 9 0 6.60 2.60 12 -9 0 1.20 2.50 -12 9 0 -3.40 2.20 -12 9 0 1.90 1.80 11 -9 0 0.00 2.00 11 -9 0 -1.20 1.60 -11 9 0 -1.40 3.10 -11 9 0 2.30 2.20 10 -9 0 3.90 2.30 10 -9 0 3.80 1.90 -10 9 0 3.10 3.10 -10 9 0 1.10 1.60 9 -9 0 23.60 3.20 9 -9 0 21.30 3.00 -9 9 0 17.10 3.30 -9 9 0 29.70 3.30 8 -9 0 1.80 1.80 8 -9 0 0.70 1.50 -8 9 0 -0.20 1.40 -8 9 0 1.90 1.90 7 -9 0 22.80 3.10 7 -9 0 20.30 2.80 7 -9 0 24.90 3.00 -7 9 0 17.80 3.30 -7 9 0 21.80 3.00 6 -9 0 16.60 2.50 6 -9 0 19.90 2.80 6 -9 0 14.70 2.50 -6 9 0 17.40 3.00 -6 9 0 14.60 2.80 5 -9 0 59.19 3.70 5 -9 0 58.49 4.00 5 -9 0 62.29 4.00 -5 9 0 56.19 3.70 4 -9 0 8.00 2.00 4 -9 0 5.10 1.70 4 -9 0 5.90 1.70 -4 9 0 6.20 2.00 -4 9 0 7.20 1.60 3 -9 0 -1.90 1.20 3 -9 0 0.30 1.30 3 -9 0 1.20 1.20 -3 9 0 1.10 1.10 -3 9 0 1.70 1.70 -3 9 0 1.60 1.30 2 -9 0 18.90 2.70 2 -9 0 24.30 2.30 2 -9 0 21.30 2.40 -2 9 0 21.70 2.20 -2 9 0 21.90 2.40 -2 9 0 19.20 2.80 1 -9 0 0.30 1.40 1 -9 0 -0.30 1.70 1 -9 0 0.30 1.00 -1 9 0 2.10 1.30 -1 9 0 2.80 2.00 -1 9 0 3.10 1.40 0 -9 0 37.50 3.40 0 -9 0 41.40 3.70 0 -9 0 38.80 2.40 0 -9 0 34.00 2.90 0 9 0 33.30 3.70 0 9 0 41.60 2.60 0 9 0 39.30 2.70 -1 -9 0 62.39 4.20 -1 -9 0 56.49 3.70 -1 -9 0 61.59 3.50 -1 -9 0 50.39 4.20 1 9 0 54.69 4.40 1 9 0 50.99 3.80 1 9 0 49.99 2.70 -2 -9 0 11.40 2.30 -2 -9 0 14.10 2.30 -2 -9 0 12.80 2.20 -2 -9 0 13.30 2.00 -2 -9 0 14.60 2.70 2 9 0 13.10 2.70 2 9 0 13.30 1.30 2 9 0 9.60 2.30 -3 -9 0 18.00 2.60 -3 -9 0 22.00 3.30 3 9 0 25.10 3.60 3 9 0 16.90 2.90 -4 -9 0 7.20 2.50 -4 -9 0 7.60 2.20 4 9 0 4.50 2.90 4 9 0 5.30 2.20 -5 -9 0 3.50 2.40 -5 -9 0 0.00 1.50 5 9 0 -0.40 1.40 5 9 0 2.30 2.20 13 -10 0 5.90 2.70 13 -10 0 7.90 3.30 -13 10 0 5.10 2.20 -13 10 0 5.60 4.40 12 -10 0 7.60 3.10 12 -10 0 3.50 2.50 -12 10 0 -2.60 3.40 -12 10 0 2.60 2.50 11 -10 0 -2.20 1.40 11 -10 0 -2.50 1.90 -11 10 0 -1.00 2.10 -11 10 0 -3.00 1.90 10 -10 0 7.70 2.50 10 -10 0 5.70 2.20 -10 10 0 1.60 2.90 -10 10 0 3.40 1.80 9 -10 0 48.10 4.50 9 -10 0 47.70 4.20 -9 10 0 47.40 5.50 -9 10 0 53.39 4.30 8 -10 0 1.10 2.00 8 -10 0 2.70 2.20 -8 10 0 3.20 2.30 -8 10 0 -0.20 1.70 7 -10 0 12.90 2.50 7 -10 0 14.90 2.60 7 -10 0 14.60 2.30 -7 10 0 11.50 2.90 -7 10 0 14.00 3.00 6 -10 0 2.90 2.20 6 -10 0 1.40 1.90 6 -10 0 6.20 2.00 -6 10 0 2.10 2.30 -6 10 0 1.40 1.90 5 -10 0 18.50 2.40 5 -10 0 21.20 2.80 5 -10 0 24.30 3.30 -5 10 0 18.60 2.60 4 -10 0 0.90 1.50 4 -10 0 -0.80 1.30 4 -10 0 0.10 1.40 -4 10 0 -2.60 1.20 -4 10 0 0.70 1.30 3 -10 0 51.89 4.70 3 -10 0 47.30 3.80 3 -10 0 45.00 3.20 -3 10 0 44.00 3.60 -3 10 0 56.49 4.20 -3 10 0 43.40 3.20 2 -10 0 2.20 1.70 2 -10 0 2.00 2.00 2 -10 0 3.20 1.40 -2 10 0 6.90 2.30 -2 10 0 2.00 1.60 1 -10 0 6.10 1.90 1 -10 0 3.30 2.30 1 -10 0 0.80 1.60 -1 10 0 3.50 2.20 -1 10 0 4.70 1.60 0 -10 0 8.20 2.20 0 -10 0 11.30 2.30 0 -10 0 10.00 2.20 0 -10 0 11.20 2.60 0 10 0 7.70 2.60 0 10 0 12.00 1.90 -1 -10 0 11.20 2.10 -1 -10 0 5.50 2.00 -1 -10 0 7.10 2.00 -1 -10 0 8.60 2.40 1 10 0 7.90 2.70 1 10 0 7.40 1.50 -2 -10 0 10.30 2.40 -2 -10 0 9.60 2.10 -2 -10 0 10.40 3.10 -2 -10 0 11.50 2.30 2 10 0 10.00 3.00 2 10 0 10.90 2.60 -3 -10 0 2.70 1.70 -3 -10 0 2.50 2.40 3 10 0 5.40 2.90 3 10 0 -0.30 1.80 -4 -10 0 1.50 1.30 -4 -10 0 -3.60 2.10 4 10 0 1.70 2.30 4 10 0 6.60 2.50 12 -11 0 0.90 2.20 12 -11 0 -2.70 2.50 -12 11 0 -8.30 2.90 -12 11 0 1.70 2.60 11 -11 0 1.40 2.40 11 -11 0 2.70 2.50 -11 11 0 4.10 2.80 -11 11 0 1.10 3.30 10 -11 0 -1.50 2.30 10 -11 0 1.30 2.30 -10 11 0 -0.60 2.00 -10 11 0 3.00 2.60 9 -11 0 1.80 2.30 9 -11 0 -0.70 2.00 -9 11 0 -3.10 2.20 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2.70 12 -12 0 0.80 2.90 12 -12 0 -1.80 1.80 11 -12 0 -1.30 2.50 11 -12 0 0.60 2.60 -11 12 0 1.60 2.60 -11 12 0 -0.50 3.00 10 -12 0 -2.10 2.30 10 -12 0 2.40 2.10 -10 12 0 -1.00 2.80 -10 12 0 3.50 2.00 9 -12 0 0.50 1.80 9 -12 0 -0.40 1.70 -9 12 0 -3.90 2.40 -9 12 0 2.30 2.00 8 -12 0 -0.40 1.50 8 -12 0 5.70 2.00 8 -12 0 3.00 1.90 -8 12 0 -0.40 2.40 7 -12 0 -0.80 1.70 7 -12 0 0.80 2.40 7 -12 0 -3.30 1.80 -7 12 0 0.40 2.30 6 -12 0 6.30 2.30 6 -12 0 5.30 2.30 6 -12 0 5.20 2.70 -6 12 0 8.10 2.60 5 -12 0 0.80 1.90 5 -12 0 2.40 2.50 5 -12 0 -2.30 1.40 -5 12 0 -0.30 2.20 -5 12 0 -1.30 1.90 4 -12 0 -0.50 1.80 4 -12 0 0.70 2.00 -4 12 0 -0.10 1.90 -4 12 0 2.80 2.40 3 -12 0 9.10 3.10 3 -12 0 7.40 2.30 -3 12 0 8.40 2.30 -3 12 0 8.40 2.40 2 -12 0 17.20 3.10 2 -12 0 15.50 3.20 2 -12 0 12.10 2.80 2 -12 0 10.70 2.20 -2 12 0 20.80 2.90 -2 12 0 9.80 2.90 1 -12 0 8.50 2.50 1 -12 0 7.50 2.40 1 -12 0 8.70 2.40 1 -12 0 4.80 3.00 -1 12 0 5.10 1.90 -1 12 0 5.00 2.60 0 -12 0 -0.60 2.50 0 -12 0 -4.50 1.50 0 -12 0 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3 11.00 2.40 10 -4 3 7.90 2.40 -11 4 -3 -0.20 2.40 11 -4 3 2.60 2.20 11 -4 3 -2.90 1.60 -12 4 -3 -3.10 2.40 12 -4 3 0.40 1.90 12 -4 3 -0.20 2.10 -13 4 -3 -0.40 3.10 13 -4 3 0.40 2.40 13 -4 3 6.50 2.60 10 3 -3 4.20 2.20 -10 -3 3 4.20 2.80 -10 -3 3 1.90 1.90 9 3 -3 4.00 2.40 -9 -3 3 3.30 1.90 -9 -3 3 4.70 2.50 8 3 -3 7.60 2.50 8 3 -3 7.10 2.80 -8 -3 3 6.10 2.20 -8 -3 3 9.60 2.70 7 3 -3 4.30 2.30 7 3 -3 3.90 2.00 -7 -3 3 4.40 1.90 -7 -3 3 1.40 2.00 6 3 -3 155.18 7.00 6 3 -3 168.08 6.90 -6 -3 3 185.98 8.50 -6 -3 3 216.08 9.80 5 3 -3 -2.60 1.50 5 3 -3 0.70 1.40 5 3 -3 0.00 0.30 5 3 -3 0.30 0.30 -5 -3 3 1.20 1.00 -5 -3 3 -0.90 1.10 4 3 -3 73.99 3.80 4 3 -3 72.69 4.00 4 3 -3 71.79 2.20 4 3 -3 75.39 2.20 -4 -3 3 72.09 2.20 -4 -3 3 75.29 2.00 -4 -3 3 72.39 2.10 -4 -3 3 75.49 3.30 -4 -3 3 73.79 2.10 -4 -3 3 78.49 4.60 3 3 -3 194.08 4.90 3 3 -3 185.38 6.20 3 3 -3 187.18 6.40 3 3 -3 195.08 4.80 -3 -3 3 189.78 5.20 -3 -3 3 184.18 4.80 -3 -3 3 188.58 5.90 -3 -3 3 190.78 5.00 -3 -3 3 186.48 7.50 -3 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1.10 3 4 -5 5.50 1.10 3 4 -5 5.00 1.70 3 4 -5 3.50 1.30 -3 -4 5 5.80 1.30 -3 -4 5 5.10 1.00 -3 -4 5 5.80 1.10 -3 -4 5 5.10 1.10 -3 -4 5 5.00 1.80 -3 -4 5 6.00 0.90 2 4 -5 14.10 2.00 2 4 -5 13.10 2.00 2 4 -5 13.90 1.50 2 4 -5 12.20 1.40 -2 -4 5 13.60 1.40 -2 -4 5 11.40 1.50 -2 -4 5 13.30 2.10 -2 -4 5 16.70 1.50 -2 -4 5 13.00 1.40 -2 -4 5 15.00 1.30 1 4 -5 217.98 6.70 1 4 -5 210.08 6.30 1 4 -5 199.48 6.80 1 4 -5 206.38 6.40 -1 -4 5 224.28 6.20 -1 -4 5 213.08 5.30 -1 -4 5 216.38 6.40 -1 -4 5 230.08 6.50 -1 -4 5 219.18 8.60 -1 -4 5 211.58 6.80 0 4 -5 31.10 2.40 0 4 -5 32.30 2.20 0 4 -5 30.40 2.10 0 4 -5 29.90 2.10 0 -4 5 30.90 2.00 0 -4 5 31.90 2.00 0 -4 5 31.80 2.30 0 -4 5 32.80 2.20 -1 4 -5 138.39 4.90 -1 4 -5 144.59 4.90 -1 4 -5 142.89 5.10 1 -4 5 138.39 5.20 1 -4 5 137.69 4.70 1 -4 5 131.89 4.70 1 -4 5 139.89 4.90 -2 4 -5 53.49 2.90 -2 4 -5 56.19 2.90 -2 4 -5 57.29 1.90 -2 4 -5 56.79 2.90 2 -4 5 58.29 2.90 2 -4 5 55.19 3.00 2 -4 5 56.39 3.10 2 -4 5 54.39 3.80 2 -4 5 54.49 3.20 -3 4 -5 45.90 2.70 -3 4 -5 47.20 2.80 -3 4 -5 45.30 2.70 3 -4 5 48.30 2.70 3 -4 5 45.40 2.60 3 -4 5 47.40 3.00 3 -4 5 46.70 3.20 3 -4 5 49.50 3.50 -4 4 -5 10.90 2.00 -4 4 -5 11.80 1.70 -4 4 -5 13.80 1.80 4 -4 5 14.50 2.00 4 -4 5 10.60 2.00 4 -4 5 15.20 1.80 4 -4 5 12.30 1.90 4 -4 5 13.60 1.80 -5 4 -5 7.70 1.90 -5 4 -5 5.50 1.60 5 -4 5 6.10 1.40 5 -4 5 6.20 1.80 5 -4 5 9.20 1.90 5 -4 5 10.00 1.60 -6 4 -5 13.60 2.50 -6 4 -5 16.40 2.10 6 -4 5 18.10 2.40 6 -4 5 13.90 2.10 6 -4 5 14.80 1.30 6 -4 5 16.70 2.20 6 -4 5 14.70 1.10 -7 4 -5 9.00 2.50 -7 4 -5 11.80 2.00 7 -4 5 8.90 1.90 7 -4 5 11.40 2.00 -8 4 -5 2.80 1.80 -8 4 -5 4.90 1.80 8 -4 5 7.50 1.70 8 -4 5 5.70 2.20 -9 4 -5 15.20 3.20 -9 4 -5 13.30 2.40 9 -4 5 16.50 2.60 9 -4 5 15.60 2.60 -10 4 -5 0.60 1.50 -10 4 -5 0.70 1.80 10 -4 5 3.10 2.20 -11 4 -5 2.80 2.80 11 -4 5 6.00 2.70 11 -4 5 3.70 2.30 -12 4 -5 -0.30 2.90 12 -4 5 4.70 2.70 12 -4 5 7.20 3.00 10 3 -5 1.20 2.30 -10 -3 5 2.60 2.30 -10 -3 5 5.10 2.50 9 3 -5 2.10 2.60 9 3 -5 -1.60 1.80 -9 -3 5 -2.20 1.40 -9 -3 5 -0.60 1.60 8 3 -5 -0.10 1.70 8 3 -5 -0.20 0.50 8 3 -5 -0.60 2.30 -8 -3 5 0.40 1.80 -8 -3 5 0.30 1.90 7 3 -5 9.40 1.10 7 3 -5 8.40 2.10 7 3 -5 12.00 2.90 -7 -3 5 6.70 2.90 -7 -3 5 10.50 2.80 -7 -3 5 11.40 1.60 6 3 -5 31.30 3.20 6 3 -5 28.00 3.10 6 3 -5 30.30 1.90 -6 -3 5 34.50 2.40 -6 -3 5 30.80 1.70 -6 -3 5 25.30 3.70 5 3 -5 2.90 1.40 5 3 -5 2.30 1.00 5 3 -5 5.20 1.70 -5 -3 5 2.30 1.00 -5 -3 5 1.70 0.80 -5 -3 5 5.10 2.20 -5 -3 5 4.10 0.90 4 3 -5 13.30 1.50 4 3 -5 14.30 2.10 4 3 -5 14.30 1.50 4 3 -5 14.80 2.10 -4 -3 5 11.80 1.30 -4 -3 5 14.40 1.20 -4 -3 5 12.40 2.50 -4 -3 5 15.10 1.60 -4 -3 5 11.40 1.30 3 3 -5 28.60 1.90 3 3 -5 33.80 2.70 3 3 -5 28.10 2.00 3 3 -5 30.30 2.40 -3 -3 5 31.20 1.90 -3 -3 5 28.20 3.00 -3 -3 5 31.80 1.80 -3 -3 5 30.00 1.70 -3 -3 5 31.60 1.90 2 3 -5 32.90 2.20 2 3 -5 31.80 2.20 2 3 -5 35.50 2.10 2 3 -5 30.80 2.10 2 3 -5 32.90 2.00 -2 -3 5 31.00 2.00 -2 -3 5 33.90 3.00 -2 -3 5 32.10 1.80 -2 -3 5 33.20 2.00 -2 -3 5 33.00 1.50 -2 -3 5 34.80 2.00 1 3 -5 33.20 2.00 1 3 -5 30.20 1.90 1 3 -5 34.70 2.20 1 3 -5 28.90 2.20 -1 -3 5 29.40 2.00 -1 -3 5 33.40 1.90 -1 -3 5 28.80 2.00 -1 -3 5 29.20 2.70 -1 -3 5 31.50 2.00 -1 -3 5 30.80 1.00 0 3 -5 98.39 3.70 0 3 -5 97.69 3.70 0 3 -5 94.89 3.70 0 3 -5 103.09 3.80 0 -3 5 94.89 4.60 0 -3 5 93.79 3.80 0 -3 5 92.69 3.60 0 -3 5 98.09 3.60 0 -3 5 91.79 3.70 -1 3 -5 100.29 3.90 -1 3 -5 89.99 3.70 -1 3 -5 88.89 3.60 -1 3 -5 95.49 2.40 1 -3 5 100.29 3.70 1 -3 5 94.99 3.80 1 -3 5 97.49 4.50 1 -3 5 106.09 3.90 1 -3 5 95.79 3.90 -2 3 -5 1.80 0.80 -2 3 -5 1.50 1.10 -2 3 -5 2.30 1.10 2 -3 5 1.90 1.10 2 -3 5 1.40 0.90 2 -3 5 0.60 1.00 2 -3 5 1.50 0.80 2 -3 5 1.90 1.00 2 -3 5 1.40 0.90 -3 3 -5 360.36 10.30 -3 3 -5 369.96 10.80 -3 3 -5 370.86 10.30 3 -3 5 386.26 12.60 3 -3 5 377.46 10.60 3 -3 5 375.96 10.20 3 -3 5 372.86 10.30 3 -3 5 367.56 11.00 3 -3 5 372.76 11.00 -4 3 -5 0.80 0.90 -4 3 -5 0.60 1.10 -4 3 -5 0.40 1.10 -4 3 -5 2.00 1.00 4 -3 5 1.00 1.00 4 -3 5 0.00 1.00 4 -3 5 1.00 0.60 4 -3 5 -0.40 1.20 4 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4.60 6 2 -5 31.90 2.10 6 2 -5 27.70 2.60 6 2 -5 35.00 2.20 6 2 -5 36.60 3.50 -6 -2 5 30.30 2.00 -6 -2 5 26.90 3.70 -6 -2 5 31.40 2.00 5 2 -5 3.80 1.10 5 2 -5 1.30 0.90 5 2 -5 3.50 1.60 5 2 -5 0.00 0.80 -5 -2 5 0.80 0.70 -5 -2 5 0.80 1.60 -5 -2 5 3.30 0.90 -5 -2 5 1.50 0.70 4 2 -5 38.20 2.50 4 2 -5 39.30 2.20 4 2 -5 35.20 2.80 4 2 -5 36.60 2.20 -4 -2 5 38.30 1.90 -4 -2 5 39.40 2.00 -4 -2 5 32.80 2.00 -4 -2 5 36.40 3.40 -4 -2 5 37.90 2.10 3 2 -5 30.10 2.30 3 2 -5 39.30 2.30 3 2 -5 32.50 2.30 3 2 -5 36.60 2.10 -3 -2 5 31.10 3.30 -3 -2 5 35.30 1.80 -3 -2 5 32.80 1.80 -3 -2 5 31.70 2.00 -3 -2 5 34.70 2.10 -3 -2 5 35.30 1.90 2 2 -5 35.70 1.80 2 2 -5 35.10 2.20 2 2 -5 32.60 2.10 2 2 -5 33.80 2.20 -2 -2 5 31.80 2.10 -2 -2 5 32.40 1.50 -2 -2 5 33.30 2.00 -2 -2 5 31.80 1.90 -2 -2 5 32.30 3.20 -2 -2 5 33.80 1.80 1 2 -5 52.29 2.60 1 2 -5 56.39 2.80 1 2 -5 57.19 2.60 1 2 -5 55.99 2.40 -1 -2 5 54.79 3.50 -1 -2 5 55.79 1.70 -1 -2 5 56.09 2.40 -1 -2 5 56.49 2.70 -1 -2 5 55.99 2.40 -1 -2 5 51.59 2.70 0 2 -5 31.60 2.10 0 2 -5 33.70 1.20 0 2 -5 37.80 2.20 0 2 -5 36.30 2.00 0 -2 5 35.50 2.10 0 -2 5 31.70 2.70 0 -2 5 35.30 2.10 0 -2 5 33.10 2.10 -1 2 -5 1.20 0.80 -1 2 -5 -0.30 0.60 -1 2 -5 0.50 0.40 -1 2 -5 0.10 0.80 1 -2 5 0.30 0.60 1 -2 5 -0.70 0.90 1 -2 5 0.80 0.70 1 -2 5 0.80 0.90 1 -2 5 0.30 0.70 -2 2 -5 -1.30 0.90 -2 2 -5 -0.60 0.60 -2 2 -5 -1.60 0.70 2 -2 5 -0.70 0.70 2 -2 5 -0.10 0.70 2 -2 5 -1.00 1.10 2 -2 5 0.00 0.70 2 -2 5 -0.70 0.50 2 -2 5 -1.10 0.80 -3 2 -5 84.49 3.80 -3 2 -5 84.19 3.60 -3 2 -5 85.09 3.60 -3 2 -5 82.89 4.30 3 -2 5 89.49 3.60 3 -2 5 91.19 4.50 3 -2 5 78.69 3.40 3 -2 5 81.89 3.30 3 -2 5 78.89 3.80 -4 2 -5 5.40 1.40 -4 2 -5 5.60 1.40 -4 2 -5 5.50 1.30 4 -2 5 6.70 0.80 4 -2 5 5.00 1.30 4 -2 5 5.00 1.10 4 -2 5 4.90 1.30 4 -2 5 7.50 1.70 -5 2 -5 138.09 5.10 -5 2 -5 143.29 6.50 5 -2 5 141.99 6.40 5 -2 5 130.69 5.10 5 -2 5 135.59 5.50 5 -2 5 139.19 5.10 -6 2 -5 9.10 1.70 -6 2 -5 8.10 1.90 6 -2 5 11.30 2.00 6 -2 5 10.50 1.70 6 -2 5 7.60 1.70 -7 2 -5 59.39 4.90 -7 2 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7.20 2.30 -10 3 -6 30.60 4.40 10 -3 6 33.90 3.50 10 -3 6 39.10 4.20 10 -3 6 39.60 4.20 -11 3 -6 9.20 3.20 11 -3 6 16.70 3.60 11 -3 6 10.50 2.70 10 2 -6 -2.00 1.80 -10 -2 6 3.10 3.00 -10 -2 6 0.80 2.00 9 2 -6 -2.00 1.60 9 2 -6 0.40 1.00 -9 -2 6 0.00 1.80 -9 -2 6 2.70 2.70 8 2 -6 2.10 2.20 8 2 -6 1.10 1.10 8 2 -6 2.00 1.80 -8 -2 6 -2.60 1.50 -8 -2 6 0.80 2.50 7 2 -6 14.60 1.80 7 2 -6 10.30 2.60 7 2 -6 11.80 2.40 -7 -2 6 11.90 3.30 -7 -2 6 10.20 1.20 -7 -2 6 12.60 2.80 6 2 -6 140.29 4.90 6 2 -6 125.79 5.80 6 2 -6 122.19 5.80 6 2 -6 133.39 4.90 -6 -2 6 133.09 4.80 -6 -2 6 142.29 4.40 -6 -2 6 133.99 7.60 5 2 -6 7.60 1.90 5 2 -6 6.50 1.40 5 2 -6 6.10 1.60 5 2 -6 6.20 1.40 -5 -2 6 7.50 1.40 -5 -2 6 4.50 0.90 -5 -2 6 4.50 1.80 -5 -2 6 6.60 1.30 4 2 -6 1.90 1.00 4 2 -6 2.20 1.10 4 2 -6 -0.20 0.90 4 2 -6 0.30 1.20 -4 -2 6 2.80 1.00 -4 -2 6 3.50 1.50 -4 -2 6 0.70 0.60 -4 -2 6 -0.90 0.60 3 2 -6 62.19 3.10 3 2 -6 62.19 3.10 3 2 -6 61.29 3.10 3 2 -6 58.99 3.20 -3 -2 6 61.09 3.00 -3 -2 6 52.99 2.30 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6 58.89 5.90 -8 -1 6 59.49 6.70 7 1 -6 19.80 2.30 7 1 -6 19.70 2.30 7 1 -6 16.50 2.60 7 1 -6 19.20 2.70 -7 -1 6 22.80 3.90 -7 -1 6 15.00 3.30 -7 -1 6 19.80 2.00 -7 -1 6 17.80 1.10 6 1 -6 7.80 1.70 6 1 -6 11.00 1.60 6 1 -6 8.20 1.80 6 1 -6 8.70 1.80 6 1 -6 6.80 1.50 -6 -1 6 10.10 1.70 -6 -1 6 5.30 0.60 -6 -1 6 7.00 2.50 5 1 -6 29.10 2.20 5 1 -6 25.80 2.20 5 1 -6 27.30 2.40 5 1 -6 27.70 2.60 5 1 -6 34.60 2.60 5 1 -6 27.50 2.20 -5 -1 6 24.30 1.10 -5 -1 6 25.70 3.30 -5 -1 6 30.40 2.40 -5 -1 6 27.60 2.10 4 1 -6 4.70 1.20 4 1 -6 3.70 1.30 4 1 -6 7.30 1.50 4 1 -6 3.60 1.20 4 1 -6 4.20 1.20 4 1 -6 4.80 1.30 -4 -1 6 4.10 1.80 -4 -1 6 3.90 1.10 -4 -1 6 3.90 1.00 -4 -1 6 6.30 0.70 3 1 -6 23.70 2.00 3 1 -6 20.20 1.90 3 1 -6 21.50 1.80 3 1 -6 21.30 1.20 3 1 -6 20.90 2.20 3 1 -6 19.20 1.70 3 1 -6 17.70 2.00 -3 -1 6 22.30 1.30 -3 -1 6 19.90 1.40 -3 -1 6 23.60 2.10 -3 -1 6 25.80 2.90 2 1 -6 9.60 1.10 2 1 -6 7.90 1.50 2 1 -6 10.50 1.70 2 1 -6 7.60 1.60 2 1 -6 10.50 1.30 2 1 -6 10.40 1.50 2 1 -6 11.20 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23.80 3.50 -1 -4 9 25.30 2.80 0 4 -9 62.49 3.80 0 4 -9 66.49 3.80 0 -4 9 70.59 4.10 0 -4 9 63.29 3.80 0 -4 9 71.19 5.40 0 -4 9 67.09 4.40 -1 4 -9 12.70 2.00 -1 4 -9 10.80 2.10 1 -4 9 10.70 2.20 1 -4 9 18.80 2.70 1 -4 9 12.90 2.30 1 -4 9 11.40 2.50 -2 4 -9 15.30 2.40 -2 4 -9 12.80 1.20 2 -4 9 13.30 2.20 2 -4 9 15.00 2.50 2 -4 9 13.00 2.40 -3 4 -9 -0.60 1.90 -3 4 -9 3.10 1.00 3 -4 9 3.00 1.50 3 -4 9 5.30 2.30 3 -4 9 3.40 1.50 -4 4 -9 -1.30 0.80 -4 4 -9 -1.50 1.70 4 -4 9 -0.60 1.10 4 -4 9 -0.70 1.90 4 -4 9 -0.20 1.20 -5 4 -9 5.30 2.20 -5 4 -9 7.20 1.60 5 -4 9 4.80 1.60 5 -4 9 1.50 2.20 5 -4 9 6.40 1.50 -6 4 -9 44.10 3.70 6 -4 9 40.90 3.90 6 -4 9 41.10 2.60 6 -4 9 47.20 4.10 -7 4 -9 18.40 2.80 7 -4 9 18.50 3.40 7 -4 9 21.30 2.90 -8 4 -9 -1.60 1.20 8 -4 9 -0.70 1.60 8 -4 9 -3.10 2.00 -9 4 -9 16.70 3.00 -9 4 -9 14.50 3.30 9 -4 9 15.60 2.60 9 -4 9 16.10 3.20 -10 4 -9 3.90 2.70 10 -4 9 10.50 3.30 10 -4 9 9.00 2.60 8 3 -9 5.50 1.80 8 3 -9 11.00 3.10 8 3 -9 7.00 2.30 -8 -3 9 4.10 2.60 -8 -3 9 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5.30 0 -4 10 43.30 3.60 -1 4 -10 151.28 6.10 -1 4 -10 166.48 7.10 1 -4 10 147.59 6.60 1 -4 10 154.28 6.90 1 -4 10 153.28 8.10 -2 4 -10 49.30 2.20 -2 4 -10 59.09 4.10 2 -4 10 58.59 4.80 2 -4 10 57.49 4.30 2 -4 10 51.59 3.80 -3 4 -10 3.20 0.90 -3 4 -10 0.00 1.90 3 -4 10 1.20 1.40 3 -4 10 1.80 1.80 3 -4 10 1.20 1.70 -4 4 -10 1.10 1.00 -4 4 -10 0.10 1.90 4 -4 10 0.30 1.30 4 -4 10 2.90 2.00 4 -4 10 -2.30 1.80 -5 4 -10 -0.70 1.40 -5 4 -10 0.10 0.90 5 -4 10 1.20 1.90 5 -4 10 -2.70 1.90 5 -4 10 -0.20 1.10 -6 4 -10 1.40 1.40 -6 4 -10 -0.50 1.90 6 -4 10 0.60 1.70 6 -4 10 -1.50 1.60 -7 4 -10 2.20 1.40 -7 4 -10 -1.20 1.20 7 -4 10 -0.50 1.30 7 -4 10 -1.50 1.60 -8 4 -10 4.90 2.00 8 -4 10 5.90 2.30 8 -4 10 3.90 2.80 -9 4 -10 7.90 2.60 9 -4 10 4.70 2.20 9 -4 10 8.50 2.70 8 3 -10 -1.70 2.30 8 3 -10 0.00 1.80 -8 -3 10 2.20 2.60 7 3 -10 -1.90 1.70 7 3 -10 -0.90 1.60 7 3 -10 0.00 2.30 -7 -3 10 -0.80 2.10 6 3 -10 7.70 2.30 6 3 -10 6.80 2.50 6 3 -10 8.20 2.20 -6 -3 10 8.70 3.50 5 3 -10 32.80 3.50 5 3 -10 32.00 3.40 -5 -3 10 28.90 4.70 4 3 -10 4.90 1.90 4 3 -10 5.80 2.10 -4 -3 10 5.20 1.80 -4 -3 10 4.40 2.90 3 3 -10 -0.40 1.30 3 3 -10 -0.70 1.60 -3 -3 10 -0.10 1.60 -3 -3 10 2.20 1.70 2 3 -10 8.10 1.90 2 3 -10 2.80 1.20 2 3 -10 6.50 1.80 -2 -3 10 5.80 2.30 -2 -3 10 10.40 2.30 1 3 -10 31.10 2.90 -1 -3 10 38.60 3.70 -1 -3 10 39.60 4.90 0 3 -10 40.20 3.40 0 3 -10 39.70 1.80 0 3 -10 48.90 3.20 0 -3 10 44.60 4.30 0 -3 10 48.10 4.00 0 -3 10 46.70 4.10 -1 3 -10 153.68 4.90 -1 3 -10 159.38 6.80 -1 3 -10 173.18 6.10 1 -3 10 173.28 7.10 1 -3 10 177.18 7.60 1 -3 10 165.88 8.10 -2 3 -10 36.50 3.80 -2 3 -10 34.10 2.20 2 -3 10 36.10 3.20 2 -3 10 37.10 4.10 2 -3 10 35.50 3.80 -3 3 -10 0.90 1.00 -3 3 -10 -0.20 1.30 3 -3 10 -0.10 1.60 3 -3 10 1.30 1.30 3 -3 10 0.70 2.00 -4 3 -10 1.70 1.10 -4 3 -10 2.40 1.90 4 -3 10 0.90 2.20 4 -3 10 -0.40 1.70 4 -3 10 1.20 1.30 -5 3 -10 56.09 3.80 -5 3 -10 65.69 4.70 5 -3 10 56.49 4.40 5 -3 10 48.90 3.30 5 -3 10 54.39 5.10 -6 3 -10 7.90 1.80 -6 3 -10 6.80 2.00 6 -3 10 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0 1 -14 -1.10 2.60 0 1 -14 -4.30 1.10 0 -1 14 -1.50 2.40 0 -1 14 -0.50 2.20 0 -1 14 6.50 3.10 -1 1 -14 5.10 2.90 1 -1 14 4.70 2.40 1 -1 14 1.20 2.80 1 -1 14 4.70 3.10 -2 1 -14 0.50 2.60 2 -1 14 1.20 2.20 2 -1 14 -2.50 2.50 3 -1 14 -2.60 2.50 3 -1 14 -2.10 1.90 4 0 -14 -3.10 2.30 4 0 -14 1.60 2.00 -4 0 14 1.50 2.50 -4 0 14 -1.30 2.30 3 0 -14 -4.70 2.00 3 0 -14 4.90 2.40 -3 0 14 4.80 2.90 -3 0 14 -0.90 2.90 2 0 -14 8.50 3.10 2 0 -14 13.10 3.40 -2 0 14 13.00 3.60 -2 0 14 4.40 3.30 1 0 -14 7.60 2.60 1 0 -14 4.80 2.40 -1 0 14 -1.60 2.90 -1 0 14 1.30 2.70 0 0 -14 3.50 2.30 0 0 -14 8.70 3.20 0 0 14 -2.20 2.50 0 0 14 7.50 2.70 -1 0 -14 1.70 1.90 -1 0 -14 0.60 1.90 1 0 14 -1.40 1.80 1 0 14 -5.40 2.00 1 0 14 0.80 1.70 -2 0 -14 -2.30 1.40 -2 0 -14 -2.90 1.50 2 0 14 1.50 2.20 2 0 14 0.90 2.00 4 -1 -14 -1.60 2.30 4 -1 -14 1.00 2.10 -4 1 14 -3.80 3.20 3 -1 -14 6.80 3.20 3 -1 -14 6.10 2.50 -3 1 14 12.10 3.60 -3 1 14 4.00 3.70 2 -1 -14 1.80 2.80 2 -1 -14 -1.30 1.60 -2 1 14 -0.50 2.00 -2 1 14 -4.10 2.70 1 -1 -14 7.80 3.20 1 -1 -14 0.10 2.70 -1 1 14 -2.10 2.80 -1 1 14 7.70 3.30 0 -1 -14 2.00 2.60 0 -1 -14 1.70 2.10 0 1 14 -4.60 2.20 0 1 14 -0.10 2.70 -1 -1 -14 4.50 3.00 -1 -1 -14 3.40 2.80 1 1 14 3.50 2.90 1 1 14 0.80 2.20 3 -2 -14 -0.20 1.80 3 -2 -14 3.20 2.80 -3 2 14 -2.10 3.20 -3 2 14 5.60 3.30 2 -2 -14 0.00 2.60 2 -2 -14 0.30 2.00 -2 2 14 1.70 2.40 -2 2 14 -5.60 2.80 1 -2 -14 -0.90 1.90 1 -2 -14 0.10 1.90 -1 2 14 -1.30 2.00 -1 2 14 -3.00 2.80 0 -2 -14 2.20 2.10 0 -2 -14 3.70 3.00 0 -2 -14 -0.40 1.90 0 2 14 -4.80 2.60 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9541 _shelx_res_file ; TITL bk8cgr CELL 0.71073 10.8804 11.3363 11.5737 97.294 90.050 117.840 ZERR 2.00 0.0004 0.0004 0.0004 0.002 0.002 0.002 LATT 1 SFAC C H CL N O UNIT 54 44 2 14 4 MERG 2 FMAP 2 PLAN 10 OMIT -2 53.1 SIZE 0.140 0.170 0.190 ACTA BOND $H CONF HTAB L.S. 20 TEMP 23.00 OMIT 1 0 0 WGHT 0.046900 0.564900 FVAR 0.47195 N1 4 0.718066 0.567607 0.435417 11.00000 0.04184 0.03838 = 0.03969 0.00998 -0.00206 0.01737 N2 4 0.762989 0.587723 0.550729 11.00000 0.04507 0.04260 = 0.04164 0.01359 -0.00311 0.01668 C3 1 0.723960 0.674040 0.604082 11.00000 0.04001 0.03838 = 0.04070 0.01185 0.00013 0.01093 C4 1 0.653690 0.712181 0.525913 11.00000 0.03909 0.03366 = 0.03872 0.01091 0.00154 0.01149 C5 1 0.652580 0.641924 0.420714 11.00000 0.03569 0.03470 = 0.04033 0.01170 -0.00200 0.01093 C11 1 0.749122 0.482522 0.353466 11.00000 0.04867 0.03737 = 0.04635 0.01581 0.00778 0.01822 C12 1 0.661844 0.408928 0.255137 11.00000 0.07348 0.06084 = 0.05539 0.00156 -0.00518 0.03539 AFIX 43 H12 2 0.582985 0.417484 0.238493 11.00000 -1.20000 AFIX 0 C13 1 0.693930 0.322302 0.181923 11.00000 0.12095 0.07949 = 0.05837 -0.00789 -0.00559 0.05694 AFIX 43 H13 2 0.636762 0.273233 0.114874 11.00000 -1.20000 AFIX 0 C14 1 0.808956 0.307893 0.206981 11.00000 0.13040 0.08551 = 0.07193 0.01431 0.02966 0.07438 AFIX 43 H14 2 0.827600 0.246831 0.158774 11.00000 -1.20000 AFIX 0 C15 1 0.896356 0.383767 0.303297 11.00000 0.08153 0.07521 = 0.08730 0.03131 0.02813 0.05233 AFIX 43 H15 2 0.975796 0.375894 0.319203 11.00000 -1.20000 AFIX 0 C16 1 0.867153 0.471402 0.376454 11.00000 0.05544 0.05166 = 0.06430 0.01749 0.00840 0.02868 AFIX 43 H16 2 0.927056 0.523174 0.441451 11.00000 -1.20000 AFIX 0 C31 1 0.756821 0.719139 0.732595 11.00000 0.06722 0.06409 = 0.04238 0.01040 -0.00174 0.02496 AFIX 137 H31A 2 0.822448 0.692545 0.759422 11.00000 -1.50000 H31B 2 0.672933 0.678354 0.772553 11.00000 -1.50000 H31C 2 0.796176 0.815467 0.748302 11.00000 -1.50000 AFIX 0 N41 4 0.614931 0.951196 0.405672 11.00000 0.04345 0.03655 = 0.05443 0.01102 0.00507 0.01862 N42 4 0.684803 0.936276 0.497926 11.00000 0.03971 0.03407 = 0.05741 0.01156 0.00023 0.01178 C43 1 0.599705 0.811972 0.550029 11.00000 0.04449 0.03766 = 0.04634 0.01027 0.00503 0.01590 AFIX 13 H43 2 0.599162 0.834960 0.634496 11.00000 -1.20000 AFIX 0 C44 1 0.455233 0.767733 0.491364 11.00000 0.04129 0.04158 = 0.05749 0.01554 0.00741 0.01706 AFIX 23 H44A 2 0.411156 0.673348 0.457751 11.00000 -1.20000 H44B 2 0.394970 0.782556 0.546438 11.00000 -1.20000 AFIX 0 C45 1 0.487812 0.856982 0.398318 11.00000 0.04015 0.03328 = 0.05272 0.00716 0.00777 0.01736 C421 1 0.820679 1.021465 0.531906 11.00000 0.04433 0.04002 = 0.06568 0.00337 0.00088 0.01656 O421 5 0.875390 1.000950 0.613779 11.00000 0.05304 0.05537 = 0.07796 0.00710 -0.01411 0.01541 C422 1 0.896856 1.136249 0.465091 11.00000 0.04868 0.04242 = 0.09671 0.01729 0.00753 0.00820 AFIX 137 H42A 2 0.971329 1.209130 0.514636 11.00000 -1.50000 H42B 2 0.833789 1.166088 0.438655 11.00000 -1.50000 H42C 2 0.934448 1.107361 0.399005 11.00000 -1.50000 AFIX 0 C451 1 0.386307 0.842323 0.307927 11.00000 0.04178 0.03711 = 0.05304 0.00680 0.00565 0.01885 C452 1 0.420090 0.931647 0.226865 11.00000 0.04735 0.04756 = 0.06442 0.01697 0.00379 0.01595 AFIX 43 H432 2 0.509649 1.003490 0.230276 11.00000 -1.20000 AFIX 0 C453 1 0.322894 0.915183 0.141764 11.00000 0.06175 0.06094 = 0.06397 0.02346 0.00495 0.02632 AFIX 43 H453 2 0.346986 0.975882 0.088307 11.00000 -1.20000 AFIX 0 C454 1 0.189566 0.808754 0.135434 11.00000 0.05010 0.06381 = 0.05102 0.00731 0.00187 0.02785 C455 1 0.154121 0.718898 0.214188 11.00000 0.04329 0.06070 = 0.06441 0.01209 0.00273 0.01396 AFIX 43 H455 2 0.064510 0.647012 0.210042 11.00000 -1.20000 AFIX 0 C456 1 0.251783 0.735599 0.299392 11.00000 0.04700 0.05455 = 0.05927 0.01836 0.00617 0.01790 AFIX 43 H456 2 0.227140 0.674185 0.352248 11.00000 -1.20000 AFIX 0 O51 5 0.592356 0.634519 0.314434 11.00000 0.04099 0.04374 = 0.04008 0.01481 -0.00500 0.01227 C51 1 0.672205 0.722095 0.238301 11.00000 0.04208 0.03885 = 0.03560 0.00936 0.00346 0.01896 C52 1 0.603873 0.711995 0.133893 11.00000 0.04567 0.05282 = 0.03863 0.00872 -0.00043 0.02287 CL52 3 0.431827 0.593963 0.102298 11.00000 0.04971 0.07593 = 0.05389 0.00756 -0.01195 0.01915 C53 1 0.674702 0.797397 0.055071 11.00000 0.06666 0.08993 = 0.04638 0.02731 -0.00017 0.03005 AFIX 43 H53 2 0.629551 0.791016 -0.015506 11.00000 -1.20000 AFIX 0 C54 1 0.811854 0.892077 0.080158 11.00000 0.07136 0.08606 = 0.06583 0.04249 0.01350 0.01931 AFIX 43 H54 2 0.858923 0.950467 0.027085 11.00000 -1.20000 AFIX 0 C55 1 0.879395 0.900553 0.183382 11.00000 0.04868 0.06332 = 0.06170 0.01895 0.00574 0.00980 AFIX 43 H55 2 0.972432 0.964379 0.199757 11.00000 -1.20000 AFIX 0 C56 1 0.810492 0.815267 0.262974 11.00000 0.04493 0.05036 = 0.04384 0.00899 -0.00087 0.01785 AFIX 43 H56 2 0.856729 0.820472 0.332571 11.00000 -1.20000 AFIX 0 N451 4 0.095517 0.800514 0.045421 11.00000 0.06069 0.09101 = 0.06584 0.01470 -0.00371 0.03065 N452 4 -0.017789 0.696032 0.030714 11.00000 0.07177 0.10479 = 0.07704 0.01116 -0.01424 0.03412 N453 4 -0.122689 0.607951 0.008114 11.00000 0.08413 0.12903 = 0.14128 0.01444 -0.04423 0.00853 HKLF 4 REM bk8cgr REM R1 = 0.0445 for 3299 Fo > 4sig(Fo) and 0.0866 for all 5197 data REM 336 parameters refined using 0 restraints END WGHT 0.0469 0.5649 REM Instructions for potential hydrogen bonds HTAB C12 O51 HTAB C31 O421 EQIV $1 -x+1, -y+1, -z+1 HTAB C44 N2_$1 REM Highest difference peak 0.258, deepest hole -0.261, 1-sigma level 0.042 Q1 1 0.8603 1.1230 0.3788 11.00000 0.05 0.26 Q2 1 0.8654 0.7752 0.7400 11.00000 0.05 0.22 Q3 1 1.0100 1.1431 0.4614 11.00000 0.05 0.18 Q4 1 0.6718 0.4090 0.3201 11.00000 0.05 0.17 Q5 1 0.6899 0.7189 0.4704 11.00000 0.05 0.16 Q6 1 0.8047 0.7983 0.0725 11.00000 0.05 0.15 Q7 1 0.4375 0.8591 0.6038 11.00000 0.05 0.15 Q8 1 0.6848 0.4827 0.6168 11.00000 0.05 0.15 Q9 1 0.9038 0.2914 0.1499 11.00000 0.05 0.14 Q10 1 0.8969 1.2257 0.5656 11.00000 0.05 0.14 ; _shelx_res_checksum 33374 _shelxl_version_number 2.014 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy N N1 0.71807(17) 0.56761(16) 0.43542(14) 0.0402(4) Uani d 1 N N2 0.76299(18) 0.58772(17) 0.55073(15) 0.0440(4) Uani d 1 C C3 0.7240(2) 0.6740(2) 0.60408(18) 0.0421(5) Uani d 1 C C4 0.6537(2) 0.71218(19) 0.52591(17) 0.0389(5) Uani d 1 C C5 0.6526(2) 0.64192(19) 0.42071(17) 0.0386(5) Uani d 1 C C11 0.7491(2) 0.4825(2) 0.35347(19) 0.0440(5) Uani d 1 C C12 0.6618(3) 0.4089(3) 0.2551(2) 0.0624(7) Uani d 1 H H12 0.5830 0.4175 0.2385 0.075 Uiso calc 1 C C13 0.6939(4) 0.3223(3) 0.1819(3) 0.0841(9) Uani d 1 H H13 0.6368 0.2732 0.1149 0.101 Uiso calc 1 C C14 0.8090(4) 0.3079(3) 0.2070(3) 0.0861(10) Uani d 1 H H14 0.8276 0.2468 0.1588 0.103 Uiso calc 1 C C15 0.8964(3) 0.3838(3) 0.3033(3) 0.0732(8) Uani d 1 H H15 0.9758 0.3759 0.3192 0.088 Uiso calc 1 C C16 0.8672(3) 0.4714(2) 0.3765(2) 0.0548(6) Uani d 1 H H16 0.9271 0.5232 0.4415 0.066 Uiso calc 1 C C31 0.7568(3) 0.7191(3) 0.73259(19) 0.0600(7) Uani d 1 H H31A 0.8224 0.6925 0.7594 0.090 Uiso calc 1 H H31B 0.6729 0.6784 0.7726 0.090 Uiso calc 1 H H31C 0.7962 0.8155 0.7483 0.090 Uiso calc 1 N N41 0.61493(18) 0.95120(17) 0.40567(16) 0.0445(4) Uani d 1 N N42 0.68480(18) 0.93628(16) 0.49793(16) 0.0455(4) Uani d 1 C C43 0.5997(2) 0.8120(2) 0.55003(19) 0.0438(5) Uani d 1 H H43 0.5992 0.8350 0.6345 0.053 Uiso calc 1 C C44 0.4552(2) 0.7677(2) 0.4914(2) 0.0470(5) Uani d 1 H H44A 0.4112 0.6733 0.4578 0.056 Uiso calc 1 H H44B 0.3950 0.7826 0.5464 0.056 Uiso calc 1 C C45 0.4878(2) 0.8570(2) 0.39832(19) 0.0419(5) Uani d 1 C C421 0.8207(2) 1.0215(2) 0.5319(2) 0.0518(6) Uani d 1 O O421 0.87539(17) 1.00095(17) 0.61378(16) 0.0665(5) Uani d 1 C C422 0.8969(3) 1.1362(2) 0.4651(3) 0.0672(7) Uani d 1 H H42A 0.9713 1.2091 0.5146 0.101 Uiso calc 1 H H42B 0.8338 1.1661 0.4387 0.101 Uiso calc 1 H H42C 0.9344 1.1074 0.3990 0.101 Uiso calc 1 C C451 0.3863(2) 0.8423(2) 0.30793(19) 0.0438(5) Uani d 1 C C452 0.4201(2) 0.9316(2) 0.2269(2) 0.0548(6) Uani d 1 H H432 0.5096 1.0035 0.2303 0.066 Uiso calc 1 C C453 0.3229(3) 0.9152(3) 0.1418(2) 0.0618(7) Uani d 1 H H453 0.3470 0.9759 0.0883 0.074 Uiso calc 1 C C454 0.1896(2) 0.8088(3) 0.1354(2) 0.0547(6) Uani d 1 C C455 0.1541(3) 0.7189(3) 0.2142(2) 0.0601(7) Uani d 1 H H455 0.0645 0.6470 0.2100 0.072 Uiso calc 1 C C456 0.2518(2) 0.7356(2) 0.2994(2) 0.0550(6) Uani d 1 H H456 0.2271 0.6742 0.3522 0.066 Uiso calc 1 O O51 0.59236(14) 0.63452(14) 0.31443(12) 0.0439(4) Uani d 1 C C51 0.6722(2) 0.7221(2) 0.23830(17) 0.0385(5) Uani d 1 C C52 0.6039(2) 0.7120(2) 0.13389(18) 0.0456(5) Uani d 1 Cl Cl52 0.43183(6) 0.59396(7) 0.10230(5) 0.0642(2) Uani d 1 C C53 0.6747(3) 0.7974(3) 0.0551(2) 0.0687(8) Uani d 1 H H53 0.6296 0.7910 -0.0155 0.082 Uiso calc 1 C C54 0.8119(3) 0.8921(3) 0.0802(2) 0.0785(9) Uani d 1 H H54 0.8589 0.9505 0.0271 0.094 Uiso calc 1 C C55 0.8794(3) 0.9006(3) 0.1834(2) 0.0636(7) Uani d 1 H H55 0.9724 0.9644 0.1998 0.076 Uiso calc 1 C C56 0.8105(2) 0.8153(2) 0.26297(19) 0.0480(5) Uani d 1 H H56 0.8567 0.8205 0.3326 0.058 Uiso calc 1 N N451 0.0955(3) 0.8005(3) 0.0454(2) 0.0742(7) Uani d 1 N N452 -0.0178(3) 0.6960(3) 0.0307(2) 0.0877(8) Uani d 1 N N453 -0.1227(4) 0.6080(4) 0.0081(3) 0.1355(14) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0418(10) 0.0384(9) 0.0397(10) 0.0174(8) -0.0021(7) 0.0100(7) N2 0.0451(10) 0.0426(10) 0.0416(10) 0.0167(8) -0.0031(8) 0.0136(8) C3 0.0400(12) 0.0384(11) 0.0407(12) 0.0109(10) 0.0001(9) 0.0119(9) C4 0.0391(11) 0.0337(10) 0.0387(11) 0.0115(9) 0.0015(9) 0.0109(9) C5 0.0357(11) 0.0347(11) 0.0403(11) 0.0109(9) -0.0020(9) 0.0117(9) C11 0.0487(13) 0.0374(11) 0.0463(12) 0.0182(10) 0.0078(10) 0.0158(10) C12 0.0735(17) 0.0608(15) 0.0554(15) 0.0354(14) -0.0052(13) 0.0016(12) C13 0.121(3) 0.079(2) 0.0584(18) 0.057(2) -0.0056(17) -0.0079(15) C14 0.130(3) 0.086(2) 0.072(2) 0.074(2) 0.030(2) 0.0143(17) C15 0.082(2) 0.0752(19) 0.087(2) 0.0523(17) 0.0281(17) 0.0313(17) C16 0.0554(15) 0.0517(14) 0.0643(15) 0.0287(12) 0.0084(12) 0.0175(12) C31 0.0672(16) 0.0641(16) 0.0424(13) 0.0250(13) -0.0017(11) 0.0104(11) N41 0.0434(10) 0.0365(9) 0.0544(11) 0.0186(8) 0.0051(8) 0.0110(8) N42 0.0397(10) 0.0341(9) 0.0574(12) 0.0118(8) 0.0002(8) 0.0116(8) C43 0.0445(12) 0.0377(11) 0.0463(12) 0.0159(10) 0.0050(10) 0.0103(9) C44 0.0413(12) 0.0416(12) 0.0575(14) 0.0171(10) 0.0074(10) 0.0155(10) C45 0.0401(12) 0.0333(11) 0.0527(13) 0.0174(10) 0.0078(10) 0.0072(9) C421 0.0443(13) 0.0400(12) 0.0657(16) 0.0166(11) 0.0009(12) 0.0034(11) O421 0.0530(10) 0.0554(10) 0.0780(12) 0.0154(9) -0.0141(9) 0.0071(9) C422 0.0487(14) 0.0424(13) 0.097(2) 0.0082(11) 0.0075(13) 0.0173(13) C451 0.0418(12) 0.0371(11) 0.0530(13) 0.0189(10) 0.0057(10) 0.0068(10) C452 0.0473(13) 0.0476(13) 0.0644(16) 0.0159(11) 0.0038(11) 0.0170(12) C453 0.0617(16) 0.0609(16) 0.0640(16) 0.0263(14) 0.0049(13) 0.0235(13) C454 0.0501(14) 0.0638(15) 0.0510(14) 0.0278(13) 0.0019(11) 0.0073(12) C455 0.0433(13) 0.0607(15) 0.0644(16) 0.0140(12) 0.0027(12) 0.0121(13) C456 0.0470(14) 0.0545(14) 0.0593(15) 0.0179(12) 0.0062(11) 0.0184(11) O51 0.0410(8) 0.0437(8) 0.0401(8) 0.0123(7) -0.0050(6) 0.0148(6) C51 0.0421(12) 0.0388(11) 0.0356(11) 0.0190(10) 0.0035(9) 0.0094(9) C52 0.0457(12) 0.0528(13) 0.0386(12) 0.0229(11) -0.0004(9) 0.0087(10) Cl52 0.0497(4) 0.0759(4) 0.0539(4) 0.0191(3) -0.0120(3) 0.0076(3) C53 0.0667(17) 0.090(2) 0.0464(14) 0.0300(16) -0.0002(12) 0.0273(14) C54 0.0714(19) 0.086(2) 0.0658(18) 0.0193(16) 0.0135(15) 0.0425(16) C55 0.0487(14) 0.0633(16) 0.0617(16) 0.0098(12) 0.0057(12) 0.0189(13) C56 0.0449(13) 0.0504(13) 0.0438(12) 0.0178(11) -0.0009(10) 0.0090(10) N451 0.0607(15) 0.0910(18) 0.0658(15) 0.0306(14) -0.0037(12) 0.0147(13) N452 0.0718(18) 0.105(2) 0.0770(18) 0.0341(18) -0.0142(14) 0.0112(15) N453 0.084(2) 0.129(3) 0.141(3) 0.009(2) -0.044(2) 0.014(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C5 N1 N2 109.94(17) C5 N1 C11 131.03(17) N2 N1 C11 118.97(17) C3 N2 N1 105.22(16) N2 C3 C4 112.06(18) N2 C3 C31 119.7(2) C4 C3 C31 128.3(2) C5 C4 C3 103.77(19) C5 C4 C43 127.47(19) C3 C4 C43 128.67(19) N1 C5 C4 109.00(18) N1 C5 O51 121.29(18) C4 C5 O51 129.63(19) C16 C11 C12 120.3(2) C16 C11 N1 118.1(2) C12 C11 N1 121.5(2) C11 C12 C13 118.8(3) C11 C12 H12 120.6 C13 C12 H12 120.6 C14 C13 C12 120.8(3) C14 C13 H13 119.6 C12 C13 H13 119.6 C15 C14 C13 119.8(3) C15 C14 H14 120.1 C13 C14 H14 120.1 C14 C15 C16 120.3(3) C14 C15 H15 119.9 C16 C15 H15 119.9 C15 C16 C11 119.9(3) C15 C16 H16 120.0 C11 C16 H16 120.0 C3 C31 H31A 109.5 C3 C31 H31B 109.5 H31A C31 H31B 109.5 C3 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C45 N41 N42 107.91(17) C421 N42 N41 123.31(18) C421 N42 C43 123.29(19) N41 N42 C43 113.24(16) N42 C43 C4 111.51(17) N42 C43 C44 100.58(16) C4 C43 C44 115.07(17) N42 C43 H43 109.8 C4 C43 H43 109.8 C44 C43 H43 109.8 C45 C44 C43 102.78(17) C45 C44 H44A 111.2 C43 C44 H44A 111.2 C45 C44 H44B 111.2 C43 C44 H44B 111.2 H44A C44 H44B 109.1 N41 C45 C451 121.9(2) N41 C45 C44 114.0(2) C451 C45 C44 124.14(18) O421 C421 N42 119.4(2) O421 C421 C422 123.0(2) N42 C421 C422 117.5(2) C421 C422 H42A 109.5 C421 C422 H42B 109.5 H42A C422 H42B 109.5 C421 C422 H42C 109.5 H42A C422 H42C 109.5 H42B C422 H42C 109.5 C456 C451 C452 117.9(2) C456 C451 C45 120.2(2) C452 C451 C45 121.93(19) C453 C452 C451 120.9(2) C453 C452 H432 119.5 C451 C452 H432 119.5 C452 C453 C454 120.2(2) C452 C453 H453 119.9 C454 C453 H453 119.9 C455 C454 C453 119.9(2) C455 C454 N451 123.8(2) C453 C454 N451 116.3(2) C454 C455 C456 119.8(2) C454 C455 H455 120.1 C456 C455 H455 120.1 C455 C456 C451 121.4(2) C455 C456 H456 119.3 C451 C456 H456 119.3 C5 O51 C51 118.76(15) C56 C51 C52 120.60(19) C56 C51 O51 123.61(18) C52 C51 O51 115.78(17) C53 C52 C51 119.3(2) C53 C52 Cl52 120.11(18) C51 C52 Cl52 120.55(16) C54 C53 C52 120.3(2) C54 C53 H53 119.9 C52 C53 H53 119.9 C55 C54 C53 120.1(2) C55 C54 H54 120.0 C53 C54 H54 120.0 C54 C55 C56 120.5(2) C54 C55 H55 119.8 C56 C55 H55 119.8 C55 C56 C51 119.2(2) C55 C56 H56 120.4 C51 C56 H56 120.4 N452 N451 C454 115.9(2) N453 N452 N451 172.5(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N1 C5 1.358(3) N1 N2 1.375(2) N1 C11 1.420(3) N2 C3 1.324(3) C3 C4 1.413(3) C3 C31 1.496(3) C4 C5 1.364(3) C4 C43 1.498(3) C5 O51 1.368(2) C11 C16 1.377(3) C11 C12 1.382(3) C12 C13 1.383(4) C12 H12 0.9300 C13 C14 1.371(4) C13 H13 0.9300 C14 C15 1.370(4) C14 H14 0.9300 C15 C16 1.374(3) C15 H15 0.9300 C16 H16 0.9300 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 N41 C45 1.288(3) N41 N42 1.382(2) N42 C421 1.357(3) N42 C43 1.485(3) C43 C44 1.536(3) C43 H43 0.9800 C44 C45 1.500(3) C44 H44A 0.9700 C44 H44B 0.9700 C45 C451 1.457(3) C421 O421 1.221(3) C421 C422 1.492(3) C422 H42A 0.9600 C422 H42B 0.9600 C422 H42C 0.9600 C451 C456 1.390(3) C451 C452 1.391(3) C452 C453 1.375(3) C452 H432 0.9300 C453 C454 1.381(3) C453 H453 0.9300 C454 C455 1.374(3) C454 N451 1.423(3) C455 C456 1.378(3) C455 H455 0.9300 C456 H456 0.9300 O51 C51 1.391(2) C51 C56 1.378(3) C51 C52 1.382(3) C52 C53 1.376(3) C52 Cl52 1.721(2) C53 C54 1.374(4) C53 H53 0.9300 C54 C55 1.371(4) C54 H54 0.9300 C55 C56 1.377(3) C55 H55 0.9300 C56 H56 0.9300 N451 N452 1.239(3) N452 N453 1.112(4) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C14 H14 N451 2_665 0.93 2.58 3.378(5) 144 no C55 H55 O421 2_776 0.93 2.59 3.228(4) 126 no 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 C5 N1 N2 C3 0.0(2) C11 N1 N2 C3 177.67(17) N1 N2 C3 C4 -0.1(2) N1 N2 C3 C31 -179.89(18) N2 C3 C4 C5 0.2(2) C31 C3 C4 C5 179.9(2) N2 C3 C4 C43 -176.68(18) C31 C3 C4 C43 3.1(3) N2 N1 C5 C4 0.1(2) C11 N1 C5 C4 -177.18(19) N2 N1 C5 O51 -176.85(16) C11 N1 C5 O51 5.8(3) C3 C4 C5 N1 -0.2(2) C43 C4 C5 N1 176.73(18) C3 C4 C5 O51 176.47(19) C43 C4 C5 O51 -6.6(3) C5 N1 C11 C16 149.1(2) N2 N1 C11 C16 -28.0(3) C5 N1 C11 C12 -33.1(3) N2 N1 C11 C12 149.8(2) C16 C11 C12 C13 1.3(4) N1 C11 C12 C13 -176.5(2) C11 C12 C13 C14 0.9(4) C12 C13 C14 C15 -2.5(5) C13 C14 C15 C16 1.8(5) C14 C15 C16 C11 0.4(4) C12 C11 C16 C15 -2.0(3) N1 C11 C16 C15 175.9(2) C45 N41 N42 C421 -178.2(2) C45 N41 N42 C43 6.3(2) C421 N42 C43 C4 -64.4(3) N41 N42 C43 C4 111.03(19) C421 N42 C43 C44 173.1(2) N41 N42 C43 C44 -11.4(2) C5 C4 C43 N42 -67.9(3) C3 C4 C43 N42 108.3(2) C5 C4 C43 C44 45.8(3) C3 C4 C43 C44 -138.0(2) N42 C43 C44 C45 11.3(2) C4 C43 C44 C45 -108.61(19) N42 N41 C45 C451 -178.72(18) N42 N41 C45 C44 2.3(2) C43 C44 C45 N41 -9.3(2) C43 C44 C45 C451 171.76(19) N41 N42 C421 O421 -179.4(2) C43 N42 C421 O421 -4.4(3) N41 N42 C421 C422 -0.1(3) C43 N42 C421 C422 174.9(2) N41 C45 C451 C456 177.0(2) C44 C45 C451 C456 -4.2(3) N41 C45 C451 C452 -2.0(3) C44 C45 C451 C452 176.9(2) C456 C451 C452 C453 0.5(4) C45 C451 C452 C453 179.5(2) C451 C452 C453 C454 -0.2(4) C452 C453 C454 C455 -0.2(4) C452 C453 C454 N451 179.3(2) C453 C454 C455 C456 0.2(4) N451 C454 C455 C456 -179.3(2) C454 C455 C456 C451 0.2(4) C452 C451 C456 C455 -0.6(3) C45 C451 C456 C455 -179.5(2) N1 C5 O51 C51 -90.0(2) C4 C5 O51 C51 93.7(2) C5 O51 C51 C56 1.2(3) C5 O51 C51 C52 -178.15(19) C56 C51 C52 C53 -0.9(3) O51 C51 C52 C53 178.4(2) C56 C51 C52 Cl52 179.07(17) O51 C51 C52 Cl52 -1.6(3) C51 C52 C53 C54 -0.2(4) Cl52 C52 C53 C54 179.7(2) C52 C53 C54 C55 0.9(5) C53 C54 C55 C56 -0.5(5) C54 C55 C56 C51 -0.7(4) C52 C51 C56 C55 1.4(3) O51 C51 C56 C55 -177.9(2) C455 C454 N451 N452 -9.4(4) C453 C454 N451 N452 171.1(3) _cod_database_fobs_code 2021650