#------------------------------------------------------------------------------ #$Date: 2021-09-11 05:08:49 +0300 (Sat, 11 Sep 2021) $ #$Revision: 269102 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243914.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_2243914 loop_ _publ_author_name 'Mahesha, Ninganayaka' 'Yathirajan, Hemmige S.' 'Nagma Banu, Holalagudu A.' 'Kalluraya, Balakrishna' 'Rathore, Ravindranath S.' 'Glidewell, Christopher' _publ_section_title ; Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products ; _journal_coeditor_code ZL5017 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021009312 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C28 H23 N3 O2 S' _chemical_formula_moiety 'C28 H23 N3 O2 S' _chemical_formula_sum 'C28 H23 N3 O2 S' _chemical_formula_weight 465.55 _chemical_name_systematic (RS)-5-(4-Methoxyphenyl)-1-(4-phenythiazol-2-yl)-3-(4-(prop-2-ynyloxy)phenyl)-4,5-dihydro-1H-pyrazole _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary difmap _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 114.259(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.7724(12) _cell_length_b 17.6042(15) _cell_length_c 9.3589(9) _cell_measurement_reflns_used 6124 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 29.645 _cell_measurement_theta_min 2.503 _cell_volume 2369.1(4) _computing_cell_refinement ; APEX3 and SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT and XPREP (Bruker, 2016) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer mirror' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0616 _diffrn_reflns_av_unetI/netI 0.0399 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 46650 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.476 _diffrn_reflns_theta_min 3.439 _diffrn_source 'INCOATEC high brilliance microfocus sealed tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.168 _exptl_absorpt_correction_T_max 0.975 _exptl_absorpt_correction_T_min 0.949 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.305 _exptl_crystal_description block _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.124 _refine_diff_density_min -0.162 _refine_ls_abs_structure_details ; Flack x determined using 1715 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.00(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 308 _refine_ls_number_reflns 6087 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0404 _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^)+(0.0465P)^2^+0.3024P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0905 _refine_ls_wR_factor_ref 0.1031 _reflns_number_gt 4331 _reflns_number_total 6087 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zl5017sup1.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'C c' _cod_database_code 2243914 _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 0.967 _shelx_estimated_absorpt_t_max 0.975 _shelx_hkl_file ; 2 0 0 0.20 0.10 2 0 0 0.00 0.10 2 0 0 0.00 0.10 2 0 0 0.00 0.20 4 0 0 365.46 21.80 -4 0 0 359.36 22.00 -4 0 0 380.06 21.90 4 0 0 373.96 21.80 4 0 0 401.96 22.00 -4 0 0 392.36 21.80 -4 0 0 368.26 21.80 -4 0 0 404.26 21.70 -4 0 0 379.76 21.70 -6 0 0 51.19 3.50 6 0 0 52.69 3.10 -6 0 0 56.09 3.30 -6 0 0 53.49 3.10 -6 0 0 53.59 3.60 -6 0 0 50.29 3.20 -6 0 0 54.19 3.20 -6 0 0 49.10 3.10 -8 0 0 335.07 18.50 -8 0 0 319.17 18.60 -8 0 0 336.27 18.80 -8 0 0 308.87 18.60 -8 0 0 320.27 18.70 -8 0 0 350.56 19.10 -8 0 0 292.77 18.90 -10 0 0 86.39 5.20 -10 0 0 87.39 5.50 -10 0 0 90.59 5.90 -10 0 0 84.89 5.20 -10 0 0 92.49 5.40 -10 0 0 89.69 5.30 -10 0 0 76.79 5.70 -12 0 0 25.30 3.10 -12 0 0 26.10 2.00 -12 0 0 23.60 1.90 -12 0 0 26.00 2.90 -12 0 0 28.60 2.10 -12 0 0 24.40 2.30 -12 0 0 28.40 2.20 -14 0 0 58.99 4.10 -14 0 0 55.49 4.00 -14 0 0 61.89 4.10 -14 0 0 66.29 5.00 -14 0 0 68.49 4.90 -14 0 0 71.39 4.40 -16 0 0 30.00 2.40 -16 0 0 30.60 2.80 -16 0 0 31.70 3.60 -16 0 0 29.00 3.80 -16 0 0 30.30 2.60 -16 0 0 37.30 2.90 -16 0 0 28.00 2.50 -18 0 0 1.20 2.30 -18 0 0 8.10 2.80 -18 0 0 1.80 1.00 -18 0 0 1.00 1.50 -18 0 0 4.70 1.30 -18 0 0 3.10 1.40 -3 -1 0 882.11 53.19 -3 -1 0 954.90 53.29 -3 -1 0 849.41 53.29 -3 -1 0 972.50 53.19 3 1 0 915.51 53.19 3 1 0 955.50 53.29 3 1 0 957.10 53.29 -3 1 0 959.50 53.19 -5 -1 0 113.99 6.70 -5 -1 0 113.19 6.90 -5 -1 0 121.79 6.70 -5 -1 0 121.89 6.70 -5 -1 0 107.49 6.70 -5 -1 0 112.19 6.70 -5 -1 0 119.49 7.00 -5 1 0 106.09 6.70 -5 1 0 109.49 6.90 5 1 0 127.19 6.90 5 1 0 124.89 6.70 -5 1 0 101.39 6.70 5 1 0 120.89 6.70 -5 1 0 109.29 6.80 -7 -1 0 45.00 2.70 -7 -1 0 43.90 2.80 -7 -1 0 43.00 2.80 -7 -1 0 40.90 2.70 -7 -1 0 40.40 2.80 -7 -1 0 43.30 3.10 -7 -1 0 40.30 3.20 -7 1 0 40.00 3.10 -7 1 0 43.80 2.60 -7 1 0 45.70 3.00 -7 1 0 43.70 2.70 7 1 0 49.60 3.00 7 1 0 52.09 2.70 -7 1 0 44.50 2.60 -7 1 0 43.00 2.80 -9 -1 0 61.39 3.80 -9 -1 0 58.09 3.80 -9 -1 0 58.19 4.10 -9 -1 0 55.39 4.20 -9 -1 0 59.99 3.80 -9 -1 0 59.69 3.80 -9 -1 0 60.09 3.60 -9 1 0 56.09 3.60 -9 1 0 55.79 4.20 -9 1 0 60.49 3.70 -9 1 0 66.39 3.70 -9 1 0 60.39 3.90 -9 1 0 54.89 4.20 -9 1 0 58.39 3.50 -11 -1 0 23.70 2.10 -11 -1 0 26.40 2.60 -11 -1 0 23.80 1.80 -11 -1 0 23.70 2.00 -11 -1 0 20.00 2.00 -11 -1 0 23.50 2.80 -11 1 0 22.00 1.70 -11 1 0 22.60 2.70 -11 1 0 24.10 2.20 -11 1 0 24.10 1.80 -11 1 0 23.40 1.90 -11 1 0 22.80 1.90 -11 1 0 22.60 2.90 -13 -1 0 22.40 1.90 -13 -1 0 20.00 1.80 -13 -1 0 19.30 2.00 -13 -1 0 18.70 1.90 -13 -1 0 26.20 2.70 -13 -1 0 20.40 2.00 -13 -1 0 18.80 2.90 -13 1 0 17.80 1.70 -13 1 0 23.40 2.90 -13 1 0 23.10 2.30 -13 1 0 22.30 1.80 -13 1 0 19.40 1.80 -13 1 0 25.90 2.00 -13 1 0 22.90 3.00 -15 -1 0 -0.90 2.20 -15 -1 0 1.20 1.40 -15 -1 0 2.70 2.10 -15 -1 0 2.00 1.60 -15 -1 0 0.70 1.20 -15 -1 0 2.40 1.30 -15 -1 0 4.70 1.20 -15 1 0 1.30 1.50 -15 1 0 -0.80 1.00 -15 1 0 0.80 2.10 -15 1 0 -0.90 1.00 -15 1 0 3.70 1.20 -15 1 0 -0.60 2.30 -15 1 0 -0.20 1.10 -17 -1 0 7.60 2.60 -17 -1 0 4.50 1.50 -17 -1 0 2.30 1.40 -17 -1 0 5.20 2.60 -17 -1 0 4.40 1.20 -17 -1 0 4.70 1.50 -17 1 0 4.00 2.40 -17 1 0 8.90 1.80 -17 1 0 3.10 1.20 -17 1 0 4.90 1.00 -17 1 0 4.40 1.70 -17 1 0 2.60 1.30 -17 1 0 6.40 2.80 -19 -1 0 2.80 1.40 -19 -1 0 0.10 2.80 -19 -1 0 1.00 1.30 -19 -1 0 -0.50 1.40 -19 -1 0 -1.90 2.30 -19 -1 0 2.20 1.10 -19 1 0 1.30 1.40 -19 1 0 2.00 1.60 -19 1 0 4.20 2.70 -19 1 0 0.60 2.90 -19 1 0 0.60 0.90 -2 -2 0 632.14 35.00 -2 -2 0 566.34 35.00 -2 -2 0 577.94 35.00 -2 -2 0 523.05 35.00 2 2 0 656.93 35.00 -2 2 0 687.83 35.00 -2 2 0 689.13 35.00 -2 2 0 653.73 35.00 2 2 0 519.25 35.00 -4 -2 0 28.60 2.00 -4 -2 0 34.50 2.20 -4 -2 0 36.00 2.40 -4 -2 0 32.40 2.20 4 -2 0 34.10 2.00 -4 -2 0 37.80 2.20 4 -2 0 34.20 2.00 -4 -2 0 36.80 2.10 -4 2 0 32.60 2.10 -4 2 0 35.30 2.30 4 2 0 29.50 2.00 -4 2 0 38.70 2.10 -4 2 0 35.80 2.00 4 2 0 29.80 2.20 4 2 0 32.30 2.10 4 2 0 36.70 2.10 4 2 0 33.70 2.20 4 2 0 34.70 2.30 -4 2 0 35.20 2.00 4 2 0 32.10 2.30 -6 -2 0 22.50 1.60 -6 -2 0 22.60 1.50 -6 -2 0 22.10 1.70 -6 -2 0 22.40 1.60 -6 -2 0 23.90 1.50 -6 -2 0 20.90 1.90 -6 -2 0 22.10 1.80 -6 2 0 22.40 1.30 -6 2 0 19.90 1.80 -6 2 0 21.30 1.50 -6 2 0 22.80 1.30 6 2 0 22.10 1.90 -6 2 0 21.50 1.50 6 2 0 23.70 1.60 6 2 0 21.70 1.50 6 2 0 23.50 1.70 -6 2 0 19.70 1.90 -8 -2 0 376.46 22.90 -8 -2 0 384.26 22.50 -8 -2 0 378.66 22.60 -8 -2 0 380.66 22.60 -8 -2 0 404.76 22.50 -8 -2 0 401.56 22.80 -8 2 0 393.26 22.40 8 2 0 408.16 22.70 8 2 0 426.36 22.50 -8 2 0 387.16 22.40 -8 2 0 404.86 22.90 -8 2 0 349.67 22.50 -8 2 0 404.66 22.50 -8 2 0 369.76 22.70 -10 -2 0 70.59 4.40 -10 -2 0 70.09 4.30 -10 -2 0 77.19 5.10 -10 -2 0 72.09 4.80 -10 -2 0 65.59 4.40 -10 -2 0 69.69 4.50 -10 -2 0 68.89 4.40 10 2 0 73.39 4.20 -10 2 0 67.69 4.30 -10 2 0 75.79 4.70 -10 2 0 60.59 4.80 -10 2 0 66.19 4.30 -10 2 0 74.09 4.40 -10 2 0 68.79 4.20 -12 -2 0 18.70 1.80 -12 -2 0 16.90 1.90 -12 -2 0 14.10 2.20 -12 -2 0 16.30 1.60 -12 -2 0 14.80 1.70 -12 -2 0 16.70 2.60 -12 -2 0 11.90 1.70 -12 2 0 19.70 1.70 -12 2 0 20.20 2.60 -12 2 0 16.00 1.50 -12 2 0 19.80 1.60 -12 2 0 16.70 2.10 -12 2 0 19.90 2.70 -14 -2 0 12.40 1.60 -14 -2 0 13.60 1.60 -14 -2 0 13.40 1.80 -14 -2 0 12.20 2.60 -14 -2 0 15.60 1.80 -14 -2 0 13.40 2.40 -14 -2 0 16.10 1.80 -14 2 0 12.60 1.50 -14 2 0 11.20 1.50 -14 2 0 15.30 2.00 -14 2 0 8.60 2.40 -14 2 0 10.70 2.50 -14 2 0 13.20 1.50 -14 2 0 11.00 1.50 -16 -2 0 3.50 1.30 -16 -2 0 4.90 1.60 -16 -2 0 6.50 2.20 -16 -2 0 4.50 1.50 -16 -2 0 3.90 1.20 -16 -2 0 2.90 1.20 -16 -2 0 -0.40 2.50 -16 2 0 4.70 2.60 -16 2 0 2.80 1.00 -16 2 0 3.40 1.10 -16 2 0 3.90 2.30 -16 2 0 2.70 1.10 -16 2 0 1.70 2.10 -16 2 0 4.30 1.20 -18 -2 0 3.80 1.50 -18 -2 0 7.70 3.70 -18 -2 0 2.20 1.10 -18 -2 0 0.60 2.30 -18 2 0 1.70 0.90 -18 2 0 0.10 0.70 -18 2 0 0.70 2.40 -18 2 0 1.10 1.80 -18 2 0 0.20 1.20 -18 2 0 -1.40 2.60 -1 -3 0 448.96 26.00 -1 -3 0 410.66 26.00 1 -3 0 466.65 26.00 -1 3 0 412.96 26.00 1 3 0 467.25 26.00 1 3 0 393.76 26.00 1 3 0 438.66 26.00 -1 3 0 454.05 26.00 -1 3 0 475.75 25.90 1 3 0 478.05 26.00 1 3 0 493.25 26.00 -1 3 0 456.65 26.00 1 3 0 458.05 26.00 -1 3 0 487.25 25.90 -3 -3 0 892.81 50.09 -3 -3 0 825.82 50.09 -3 -3 0 969.90 50.09 -3 -3 0 913.51 49.99 3 -3 0 838.82 49.99 -3 -3 0 867.81 50.09 3 -3 0 924.51 49.90 -3 -3 0 760.02 50.19 3 3 0 870.51 49.90 -3 3 0 829.22 49.99 -3 3 0 851.81 49.99 -3 3 0 921.91 49.99 -3 3 0 798.32 49.99 3 3 0 879.51 49.99 3 3 0 872.61 50.09 3 3 0 865.61 50.09 3 3 0 933.41 50.09 -3 3 0 976.80 50.19 3 3 0 827.52 50.09 -5 -3 0 141.09 9.00 5 -3 0 171.08 9.00 -5 -3 0 138.49 9.10 5 -3 0 163.58 9.00 -5 -3 0 155.68 9.30 -5 -3 0 164.38 9.20 -5 -3 0 162.78 9.20 -5 -3 0 164.68 9.10 -5 -3 0 128.69 9.30 -5 3 0 157.38 9.00 -5 3 0 166.08 9.40 -5 3 0 164.98 9.10 5 3 0 153.48 9.20 5 3 0 153.58 9.00 -5 3 0 175.08 9.10 5 3 0 147.39 9.20 5 3 0 167.98 9.30 5 3 0 159.78 9.10 5 3 0 145.59 9.30 -5 3 0 155.88 9.00 5 3 0 157.68 9.10 -7 -3 0 189.38 10.60 -7 -3 0 192.88 10.60 -7 -3 0 180.58 10.70 -7 -3 0 165.68 10.50 -7 -3 0 187.48 10.90 -7 -3 0 194.88 10.70 -7 -3 0 150.78 10.90 -7 3 0 171.88 10.50 7 3 0 183.38 10.90 -7 3 0 179.98 10.90 -7 3 0 179.18 10.50 -7 3 0 187.08 10.50 7 3 0 182.68 10.80 7 3 0 194.28 10.60 -7 3 0 183.88 10.40 -7 3 0 182.88 10.80 7 3 0 178.28 10.60 -9 -3 0 163.48 9.40 -9 -3 0 145.09 9.50 -9 -3 0 171.38 9.60 -9 -3 0 151.98 9.30 -9 -3 0 168.88 10.00 -9 -3 0 166.38 9.70 -9 -3 0 163.88 9.40 -9 3 0 153.68 9.20 -9 3 0 158.08 9.40 -9 3 0 149.79 9.70 9 3 0 149.59 9.40 9 3 0 170.38 9.70 -9 3 0 156.08 9.80 -9 3 0 167.08 9.30 -9 3 0 151.58 9.40 9 3 0 174.88 9.60 -11 -3 0 35.00 2.70 -11 -3 0 35.30 2.50 -11 -3 0 29.00 3.10 -11 -3 0 36.00 2.60 -11 -3 0 37.70 3.10 -11 -3 0 30.30 2.30 -11 -3 0 35.20 3.00 -11 3 0 40.90 3.00 -11 3 0 36.10 2.40 -11 3 0 37.30 3.30 -11 3 0 37.10 2.50 11 3 0 33.90 2.30 -11 3 0 33.30 2.30 11 3 0 38.70 3.50 11 3 0 32.60 2.30 -11 3 0 32.50 2.30 -13 -3 0 17.70 1.80 -13 -3 0 18.80 2.00 -13 -3 0 18.60 2.50 -13 -3 0 16.60 1.60 -13 -3 0 16.40 1.90 -13 -3 0 15.30 2.70 -13 -3 0 19.10 2.00 -13 3 0 15.90 1.60 -13 3 0 18.80 1.60 -13 3 0 14.20 2.60 -13 3 0 17.40 1.60 -13 3 0 18.70 2.10 -13 3 0 18.40 2.60 -13 3 0 15.30 1.60 -13 3 0 20.90 2.30 -15 -3 0 2.00 1.40 -15 -3 0 -1.00 2.30 -15 -3 0 0.30 1.10 -15 -3 0 0.10 1.20 -15 -3 0 1.70 0.90 -15 -3 0 0.70 1.50 -15 -3 0 2.10 2.00 -15 3 0 -1.80 2.10 -15 3 0 1.30 0.90 -15 3 0 1.20 1.00 -15 3 0 0.70 0.90 -15 3 0 0.70 1.00 -15 3 0 4.10 2.30 -15 3 0 2.70 1.70 -17 -3 0 1.40 0.80 -17 -3 0 2.00 1.50 -17 -3 0 3.30 2.70 -17 -3 0 1.10 1.30 -17 -3 0 -1.10 1.60 -17 -3 0 3.00 2.20 -17 3 0 0.80 1.50 -17 3 0 -1.80 2.30 -17 3 0 -1.60 2.50 -17 3 0 1.20 1.10 -17 3 0 1.90 0.80 -17 3 0 0.50 0.80 -19 -3 0 3.50 2.40 -19 -3 0 3.00 2.90 -19 -3 0 4.50 1.70 -19 -3 0 1.60 1.30 -19 3 0 -0.90 2.60 -19 3 0 3.00 2.00 -19 3 0 -1.00 2.90 0 -4 0 461.35 26.30 0 -4 0 478.25 26.30 0 -4 0 494.95 26.30 0 -4 0 437.76 26.30 0 -4 0 431.76 26.30 0 4 0 451.85 26.30 0 4 0 476.75 26.30 0 4 0 497.45 26.40 0 4 0 404.46 26.30 0 4 0 438.06 26.30 0 4 0 465.95 26.30 -2 -4 0 959.10 50.09 -2 -4 0 881.21 49.90 -2 -4 0 925.51 49.90 -2 -4 0 825.02 49.90 -2 -4 0 860.61 49.80 2 -4 0 915.41 49.80 -2 -4 0 940.61 49.90 2 -4 0 854.01 49.80 2 -4 0 863.21 49.70 -2 4 0 908.31 49.80 2 4 0 874.41 49.80 -2 4 0 865.81 49.80 2 4 0 754.12 49.90 2 4 0 895.71 49.80 -2 4 0 868.21 49.90 -2 4 0 913.01 49.80 -2 4 0 762.02 49.80 2 4 0 865.51 49.90 2 4 0 819.62 49.80 -2 4 0 892.11 49.90 2 4 0 833.32 49.90 -4 -4 0 73.59 4.40 4 -4 0 74.09 4.00 -4 -4 0 74.89 4.40 -4 -4 0 67.69 4.30 -4 -4 0 67.59 4.30 -4 -4 0 71.79 4.30 4 -4 0 68.69 4.20 4 -4 0 67.59 4.20 -4 -4 0 76.39 4.30 4 4 0 70.99 4.20 4 4 0 67.19 4.10 -4 4 0 72.59 4.20 4 4 0 79.79 4.60 4 4 0 57.19 4.30 4 4 0 70.29 4.40 4 4 0 74.69 4.20 -4 4 0 68.89 4.20 -4 4 0 74.59 4.20 -4 4 0 63.09 4.40 4 4 0 64.69 4.30 -6 -4 0 63.59 4.20 -6 -4 0 65.99 4.30 -6 -4 0 69.29 4.30 -6 -4 0 69.19 4.20 -6 -4 0 62.29 4.30 -6 -4 0 67.49 4.50 6 -4 0 70.49 4.00 -6 4 0 66.99 4.40 6 4 0 71.59 4.30 -6 4 0 62.09 4.10 6 4 0 69.59 4.10 6 4 0 68.09 4.20 6 4 0 70.39 4.10 -6 4 0 72.79 4.20 6 4 0 69.69 4.30 -6 4 0 71.19 4.10 6 4 0 66.89 4.40 -6 4 0 68.79 4.00 -8 -4 0 116.19 6.70 -8 -4 0 115.19 6.80 -8 -4 0 98.69 6.50 -8 -4 0 111.49 6.80 -8 -4 0 110.39 6.90 -8 -4 0 116.19 6.70 -8 4 0 124.39 7.00 -8 4 0 107.39 6.50 8 4 0 111.99 7.00 8 4 0 110.39 6.40 -8 4 0 109.59 6.50 -8 4 0 112.99 7.10 -8 4 0 110.79 6.60 8 4 0 114.49 6.90 8 4 0 113.09 6.70 -8 4 0 103.29 6.60 8 4 0 120.19 6.90 -10 -4 0 29.10 3.20 -10 -4 0 40.20 3.10 -10 -4 0 35.40 2.60 -10 -4 0 31.20 2.50 -10 -4 0 32.30 2.20 -10 -4 0 32.20 2.70 -10 -4 0 38.40 2.70 -10 4 0 35.00 3.00 10 4 0 35.90 2.40 -10 4 0 34.70 2.40 -10 4 0 31.10 2.90 -10 4 0 32.50 2.20 -10 4 0 32.40 2.40 10 4 0 40.10 2.80 -10 4 0 33.50 2.30 10 4 0 34.60 2.40 -12 -4 0 20.10 2.10 -12 -4 0 14.80 1.30 -12 -4 0 13.20 1.90 -12 -4 0 17.90 2.70 -12 -4 0 17.50 1.80 -12 -4 0 21.30 2.40 12 4 0 20.00 2.20 12 4 0 17.70 1.50 -12 4 0 20.90 1.70 -12 4 0 17.70 1.60 -12 4 0 16.30 1.60 -12 4 0 19.70 2.30 -12 4 0 18.30 1.90 -12 4 0 17.60 2.70 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51.89 -1 5 0 864.11 51.89 -1 5 0 849.91 51.89 -1 5 0 902.21 51.79 -3 -5 0 152.18 9.40 -3 -5 0 159.98 9.30 -3 -5 0 158.48 9.30 -3 -5 0 154.48 9.40 -3 -5 0 158.88 9.50 -3 -5 0 150.68 9.40 3 -5 0 168.38 9.20 3 -5 0 163.18 9.30 -3 5 0 156.88 9.50 3 5 0 161.98 9.40 -3 5 0 135.69 9.30 3 5 0 155.28 9.30 3 5 0 163.78 9.30 -3 5 0 165.28 9.40 -3 5 0 164.48 9.30 3 5 0 157.88 9.40 -3 5 0 171.08 9.30 -3 5 0 158.78 9.40 3 5 0 154.68 9.40 3 5 0 165.08 9.30 -5 -5 0 335.67 22.10 -5 -5 0 368.06 22.10 -5 -5 0 394.36 22.30 5 -5 0 394.46 22.00 -5 -5 0 355.76 22.10 5 -5 0 418.86 22.00 -5 -5 0 381.36 22.20 -5 -5 0 393.26 22.10 5 5 0 429.96 22.30 -5 5 0 389.46 22.00 5 5 0 406.76 22.00 5 5 0 392.26 22.10 5 5 0 401.36 22.00 -5 5 0 381.66 22.00 5 5 0 356.76 21.80 -5 5 0 357.66 21.90 5 5 0 344.27 22.10 -5 5 0 394.16 22.10 -5 5 0 345.27 22.30 5 5 0 417.06 22.10 -5 5 0 368.56 21.90 -7 -5 0 3.30 1.00 -7 -5 0 3.10 1.00 7 -5 0 3.80 0.60 -7 -5 0 3.40 0.90 -7 -5 0 4.80 1.10 -7 -5 0 1.60 1.10 -7 -5 0 4.20 1.40 7 -5 0 4.40 0.50 7 5 0 2.90 0.80 -7 5 0 3.10 0.80 -7 5 0 3.60 0.80 -7 5 0 3.00 0.80 7 5 0 3.30 0.80 -7 5 0 1.50 1.20 -7 5 0 2.10 0.60 7 5 0 3.80 1.00 7 5 0 3.70 0.90 -7 5 0 3.90 0.60 7 5 0 2.90 1.00 7 5 0 4.30 1.20 -9 -5 0 20.70 2.00 -9 -5 0 19.60 1.90 -9 -5 0 16.70 1.80 -9 -5 0 20.90 2.20 -9 -5 0 17.20 1.90 -9 -5 0 16.40 2.30 -9 5 0 16.40 2.20 9 5 0 17.50 1.80 9 5 0 20.60 2.20 -9 5 0 21.00 1.60 -9 5 0 20.90 1.70 9 5 0 19.90 1.70 -9 5 0 19.40 1.50 -9 5 0 18.00 2.30 -9 5 0 18.50 1.50 9 5 0 18.70 1.30 -9 5 0 15.40 1.60 9 5 0 22.80 2.00 -11 -5 0 44.10 3.20 -11 -5 0 44.40 3.20 -11 -5 0 40.70 3.30 -11 -5 0 44.50 3.30 -11 -5 0 40.80 3.70 -11 -5 0 38.80 3.20 -11 5 0 39.90 2.70 11 5 0 46.60 4.00 -11 5 0 39.00 2.70 -11 5 0 44.40 3.00 -11 5 0 41.80 2.80 -11 5 0 37.50 3.40 11 5 0 37.80 2.90 -13 -5 0 15.50 2.00 -13 -5 0 14.40 1.80 -13 -5 0 13.60 2.20 -13 -5 0 13.00 2.60 -13 -5 0 14.40 1.90 -13 5 0 15.50 1.60 13 5 0 15.80 3.00 -13 5 0 10.80 1.40 -13 5 0 10.80 1.60 13 5 0 14.30 1.40 -13 5 0 17.60 2.60 -13 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336.07 19.90 -2 -6 0 344.87 19.90 2 -6 0 346.97 19.90 2 -6 0 348.57 19.80 2 -6 0 354.26 19.80 -2 -6 0 325.77 20.00 2 6 0 350.26 19.90 -2 6 0 341.97 19.90 2 6 0 336.67 19.90 2 6 0 362.16 19.90 -2 6 0 357.86 20.00 2 6 0 335.17 19.90 -2 6 0 363.06 19.80 -2 6 0 346.57 20.00 2 6 0 377.96 20.30 2 6 0 369.36 20.00 -2 6 0 331.27 19.90 -2 6 0 301.27 20.00 -4 -6 0 220.78 14.20 4 -6 0 243.68 14.20 4 -6 0 245.38 14.00 -4 -6 0 216.88 14.40 4 -6 0 257.47 14.00 -4 -6 0 261.17 14.20 -4 -6 0 255.87 14.30 -4 -6 0 228.88 14.20 -4 -6 0 240.98 14.30 -4 6 0 228.18 14.50 -4 6 0 235.28 14.10 -4 6 0 245.88 14.20 4 6 0 257.87 14.20 -4 6 0 254.17 14.10 4 6 0 254.57 14.20 4 6 0 232.08 14.30 4 6 0 242.38 14.20 -4 6 0 243.98 14.30 -4 6 0 244.48 14.20 4 6 0 266.07 14.40 4 6 0 235.88 14.20 6 -6 0 163.38 9.30 -6 -6 0 130.19 9.60 -6 -6 0 159.28 9.50 -6 -6 0 174.38 9.40 -6 -6 0 152.28 9.50 -6 -6 0 154.28 9.50 6 -6 0 166.78 9.30 -6 -6 0 156.18 9.40 6 6 0 154.88 9.50 -6 6 0 143.59 9.10 6 6 0 161.48 9.60 -6 6 0 166.98 9.30 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7.20 -12 6 0 125.79 7.80 12 6 0 124.79 7.60 -14 -6 0 -1.50 2.20 -14 -6 0 2.70 1.60 -14 -6 0 0.30 1.40 -14 -6 0 1.10 1.80 -14 6 0 0.60 1.10 -14 6 0 1.80 1.10 -14 6 0 -1.70 2.00 -14 6 0 0.90 1.70 -14 6 0 0.90 0.90 -14 6 0 0.60 1.00 -14 6 0 -1.50 0.90 -14 6 0 0.50 1.20 -16 -6 0 4.20 1.70 -16 -6 0 3.60 2.20 -16 -6 0 6.60 1.70 -16 -6 0 7.60 2.80 -16 -6 0 4.10 2.10 -16 6 0 1.90 1.30 -16 6 0 4.40 1.50 -16 6 0 3.70 0.90 -16 6 0 3.50 1.00 -16 6 0 1.80 2.50 -16 6 0 1.60 1.10 -16 6 0 4.50 2.40 -16 6 0 5.10 2.20 -18 -6 0 -1.00 1.60 -18 -6 0 -1.10 2.10 -18 -6 0 -1.00 2.50 -18 -6 0 1.50 1.60 -18 -6 0 2.20 1.90 -18 6 0 -1.60 1.20 -18 6 0 0.20 2.00 -18 6 0 7.00 4.20 -18 6 0 -1.10 1.40 -18 6 0 8.00 4.30 1 -7 0 130.69 7.70 -1 -7 0 129.39 7.80 -1 -7 0 123.99 7.60 1 -7 0 122.69 7.70 -1 -7 0 124.39 7.80 1 -7 0 128.19 7.70 1 -7 0 128.69 7.60 -1 -7 0 135.99 7.70 1 -7 0 131.59 7.60 -1 -7 0 134.29 7.80 -1 7 0 121.79 7.70 -1 7 0 129.49 7.80 1 7 0 138.59 7.80 1 7 0 121.59 7.70 1 7 0 128.59 7.70 -1 7 0 135.69 7.60 1 7 0 126.59 7.70 1 7 0 128.49 7.60 -1 7 0 120.49 7.70 -1 7 0 133.79 7.80 1 7 0 131.49 7.70 -1 7 0 123.39 7.60 -3 -7 0 160.28 9.50 -3 -7 0 153.88 9.30 3 -7 0 167.28 9.20 3 -7 0 156.28 9.30 -3 -7 0 147.99 9.50 -3 -7 0 153.48 9.40 3 -7 0 166.78 9.20 -3 -7 0 158.28 9.30 -3 -7 0 151.68 9.30 -3 7 0 161.28 9.40 3 7 0 151.98 9.30 -3 7 0 149.29 9.20 3 7 0 176.18 9.50 3 7 0 158.18 9.30 -3 7 0 154.78 9.60 -3 7 0 163.48 9.20 3 7 0 153.78 9.30 3 7 0 154.48 9.30 -3 7 0 145.19 9.30 3 7 0 168.28 9.40 -3 7 0 141.69 9.30 -5 -7 0 623.64 35.80 5 -7 0 637.54 35.50 -5 -7 0 620.54 35.90 -5 -7 0 597.64 35.80 5 -7 0 573.04 35.60 -5 -7 0 589.54 35.70 -5 -7 0 631.14 35.70 5 -7 0 650.83 35.50 5 -7 0 638.84 35.70 -5 -7 0 567.94 35.80 -5 7 0 608.04 35.70 -5 7 0 651.63 35.90 5 7 0 654.63 35.70 5 7 0 595.04 35.70 5 7 0 602.84 35.50 -5 7 0 635.84 36.00 5 7 0 578.24 35.80 5 7 0 670.83 35.80 -5 7 0 617.34 35.60 5 7 0 627.24 35.90 5 7 0 602.24 35.80 -5 7 0 662.83 35.60 5 7 0 608.34 35.50 -5 7 0 640.94 35.80 7 -7 0 86.19 4.80 -7 -7 0 70.99 5.00 -7 -7 0 63.19 5.20 -7 -7 0 81.79 5.10 -7 -7 0 73.59 5.00 -7 -7 0 76.09 5.10 -7 -7 0 81.09 4.90 7 7 0 75.59 5.00 -7 7 0 79.39 4.90 -7 7 0 83.89 4.80 7 7 0 84.99 5.20 -7 7 0 72.39 5.30 -7 7 0 71.59 4.50 -7 7 0 71.69 4.50 7 7 0 83.19 4.90 -7 7 0 78.29 4.90 -7 7 0 82.89 4.80 7 7 0 77.89 5.00 7 7 0 88.49 5.10 7 7 0 81.69 4.90 -9 -7 0 27.80 2.60 -9 -7 0 27.50 2.40 -9 -7 0 24.70 2.70 -9 -7 0 27.90 2.50 -9 -7 0 26.20 2.50 -9 7 0 29.60 1.90 -9 7 0 25.40 2.60 9 7 0 30.20 2.40 -9 7 0 24.50 1.80 -9 7 0 26.00 2.20 -9 7 0 28.50 2.10 -9 7 0 26.10 2.10 -9 7 0 24.50 2.10 9 7 0 26.60 2.10 9 7 0 26.50 2.00 9 7 0 25.10 2.30 -11 -7 0 -0.20 1.20 -11 -7 0 -1.10 1.80 -11 -7 0 0.40 1.50 -11 -7 0 0.10 1.30 -11 -7 0 3.30 1.50 -11 -7 0 -1.40 1.40 -11 7 0 0.90 0.80 -11 7 0 1.60 1.00 -11 7 0 1.30 1.80 -11 7 0 0.70 0.80 -11 7 0 -0.80 1.80 11 7 0 -0.50 1.10 -11 7 0 -0.20 0.90 11 7 0 -0.80 1.30 -11 7 0 -0.50 1.10 -11 7 0 0.90 0.90 -13 -7 0 4.30 1.80 -13 -7 0 2.30 2.20 -13 -7 0 6.40 1.70 -13 -7 0 7.80 1.70 -13 -7 0 5.50 1.60 -13 7 0 7.00 2.10 -13 7 0 4.10 1.10 -13 7 0 4.80 1.10 -13 7 0 6.80 1.10 -13 7 0 4.70 1.30 13 7 0 4.00 1.20 -13 7 0 1.30 2.10 -13 7 0 6.80 1.20 -13 7 0 4.60 1.10 -15 -7 0 1.50 1.60 -15 -7 0 4.60 1.80 -15 -7 0 6.40 2.10 -15 -7 0 5.60 2.50 -15 7 0 0.70 1.10 -15 7 0 3.60 1.00 -15 7 0 0.80 1.10 -15 7 0 3.10 2.10 -15 7 0 2.80 2.40 -15 7 0 3.40 1.20 -15 7 0 2.60 1.20 -17 -7 0 2.50 2.20 -17 -7 0 2.60 1.80 -17 -7 0 1.10 2.80 -17 -7 0 1.50 1.70 -17 7 0 -3.00 2.40 -17 7 0 5.50 1.20 -17 7 0 4.60 1.40 -17 7 0 2.70 0.80 -17 7 0 -2.50 2.00 -17 7 0 3.20 2.60 -17 7 0 1.60 0.90 -19 -7 0 -0.20 2.20 -19 -7 0 2.70 1.80 -19 -7 0 4.20 2.00 -19 -7 0 0.00 1.60 -19 -7 0 -0.30 2.70 -19 7 0 3.00 1.30 -19 7 0 0.40 2.70 -19 7 0 2.30 2.20 -19 7 0 -1.40 1.30 -19 7 0 -3.40 2.60 0 -8 0 296.07 17.40 0 -8 0 306.97 17.40 0 -8 0 305.47 17.40 0 -8 0 309.47 17.30 0 -8 0 294.57 17.30 0 8 0 293.47 17.30 0 8 0 282.97 17.30 0 8 0 303.67 17.40 0 8 0 291.27 17.40 0 8 0 299.87 17.40 0 8 0 299.57 17.30 0 8 0 284.97 17.40 2 -8 0 423.86 23.80 -2 -8 0 417.86 23.80 2 -8 0 386.96 23.90 -2 -8 0 405.66 23.70 2 -8 0 408.86 23.60 2 -8 0 395.06 23.70 -2 -8 0 419.46 23.90 2 -8 0 404.96 23.70 -2 -8 0 435.26 23.90 2 -8 0 412.86 23.80 -2 -8 0 434.16 23.90 -2 8 0 392.06 23.90 2 8 0 431.16 23.90 2 8 0 444.36 23.90 -2 8 0 395.46 23.90 -2 8 0 434.56 23.70 2 8 0 455.75 23.90 2 8 0 400.96 23.90 -2 8 0 364.46 23.80 2 8 0 399.46 23.80 -2 8 0 403.26 23.80 2 8 0 397.96 23.70 2 8 0 383.96 23.70 -2 8 0 412.26 23.70 -4 -8 0 258.17 15.10 4 -8 0 262.27 15.00 -4 -8 0 244.88 15.20 4 -8 0 260.17 15.10 4 -8 0 266.97 15.00 -4 -8 0 263.87 15.30 -4 -8 0 273.47 15.10 -4 -8 0 262.87 15.30 -4 -8 0 269.77 15.30 -4 8 0 260.17 15.00 4 8 0 258.37 15.30 4 8 0 259.37 15.30 4 8 0 248.18 15.10 -4 8 0 274.27 15.30 -4 8 0 243.58 15.10 -4 8 0 259.47 15.30 4 8 0 271.07 15.10 4 8 0 262.87 15.20 4 8 0 227.48 14.90 -4 8 0 258.67 15.10 -4 8 0 243.88 15.20 4 8 0 256.67 15.20 -6 -8 0 63.79 4.30 -6 -8 0 62.69 4.20 6 -8 0 62.39 3.70 6 -8 0 64.09 4.00 -6 -8 0 61.79 4.40 -6 -8 0 58.99 4.20 -6 -8 0 62.09 4.00 6 -8 0 60.19 3.90 -6 -8 0 68.79 4.20 -6 8 0 61.69 4.40 -6 8 0 62.79 4.10 -6 8 0 66.19 4.20 6 8 0 64.69 4.30 -6 8 0 66.99 4.00 6 8 0 62.39 4.10 6 8 0 60.49 4.00 6 8 0 59.59 3.70 -6 8 0 63.59 3.90 6 8 0 63.89 4.00 6 8 0 61.39 4.20 6 8 0 56.79 3.70 -6 8 0 66.59 4.20 6 8 0 56.29 4.20 -8 -8 0 77.69 5.10 -8 -8 0 79.79 5.00 -8 -8 0 70.99 5.40 -8 -8 0 77.19 4.90 8 -8 0 77.29 4.60 8 -8 0 77.19 4.70 -8 -8 0 68.99 5.00 -8 -8 0 74.59 5.10 -8 8 0 79.29 4.80 -8 8 0 80.79 4.80 8 8 0 68.19 4.80 -8 8 0 79.39 5.30 8 8 0 76.49 4.80 -8 8 0 74.19 4.80 -8 8 0 74.79 4.90 -8 8 0 76.99 5.20 8 8 0 67.89 5.00 8 8 0 81.19 5.00 -10 -8 0 21.40 2.30 -10 -8 0 18.90 2.30 -10 -8 0 22.60 2.80 -10 -8 0 17.70 2.20 -10 -8 0 18.90 2.30 -10 8 0 19.40 1.80 10 8 0 17.10 2.10 10 8 0 20.00 1.70 -10 8 0 19.70 1.40 -10 8 0 19.30 1.90 10 8 0 20.90 2.30 -10 8 0 19.50 2.00 10 8 0 19.10 1.70 -10 8 0 19.30 1.80 -10 8 0 18.90 1.40 -10 8 0 20.50 2.60 -12 -8 0 15.90 2.70 -12 -8 0 15.80 2.10 -12 -8 0 15.90 2.20 -12 -8 0 16.20 2.20 -12 -8 0 16.30 2.10 12 8 0 14.70 2.70 -12 8 0 12.00 1.60 12 8 0 16.00 2.10 -12 8 0 17.20 1.70 -12 8 0 15.90 1.90 -12 8 0 13.60 2.50 -12 8 0 15.90 1.40 -12 8 0 14.80 2.40 -12 8 0 15.10 1.40 -12 8 0 13.20 1.60 -14 -8 0 0.30 1.60 -14 -8 0 1.20 1.50 -14 -8 0 -0.40 1.80 -14 -8 0 2.50 2.30 -14 -8 0 0.70 1.70 -14 8 0 2.30 2.40 -14 8 0 3.80 1.00 -14 8 0 2.40 1.00 -14 8 0 2.40 1.10 -14 8 0 4.10 1.30 -14 8 0 2.30 1.10 14 8 0 2.60 1.20 -14 8 0 3.90 2.00 -16 -8 0 8.40 2.00 -16 -8 0 7.20 2.70 -16 -8 0 4.70 2.20 -16 -8 0 3.00 2.00 -16 -8 0 4.70 3.00 -16 8 0 4.00 1.10 -16 8 0 6.70 1.30 -16 8 0 4.10 1.20 -16 8 0 4.30 1.20 -16 8 0 4.00 2.20 -16 8 0 4.60 1.20 -16 8 0 8.10 2.70 -16 8 0 3.20 1.30 -18 -8 0 3.40 2.00 -18 -8 0 3.10 2.00 -18 -8 0 1.50 2.20 -18 -8 0 1.40 2.80 -18 -8 0 -0.30 1.70 -18 8 0 2.10 1.30 -18 8 0 -0.20 2.60 -18 8 0 6.20 2.50 -18 8 0 -0.80 2.60 -18 8 0 0.50 1.20 -1 -9 0 221.68 13.10 -1 -9 0 228.88 13.10 1 -9 0 225.58 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102.39 6.50 -5 -9 0 110.99 6.60 -5 -9 0 94.59 6.60 5 9 0 103.99 6.20 5 9 0 108.19 6.70 -5 9 0 94.79 6.40 5 9 0 109.19 6.70 -5 9 0 108.19 6.60 -5 9 0 104.99 6.40 5 9 0 100.59 6.40 5 9 0 104.29 6.40 -5 9 0 102.39 6.50 -5 9 0 114.19 6.90 5 9 0 103.29 6.50 5 9 0 116.59 7.20 -5 9 0 106.39 6.40 -7 -9 0 27.60 2.20 7 -9 0 20.20 1.80 -7 -9 0 19.70 2.10 -7 -9 0 14.40 2.10 -7 -9 0 15.90 2.40 -7 -9 0 18.80 2.10 -7 -9 0 20.20 2.10 7 -9 0 22.00 1.70 -7 9 0 19.70 1.90 7 9 0 24.40 2.10 7 9 0 17.80 1.90 -7 9 0 22.20 1.90 7 9 0 19.10 1.90 -7 9 0 21.30 2.10 7 9 0 20.00 2.20 -7 9 0 21.80 2.10 7 9 0 17.80 3.20 -7 9 0 18.80 1.90 7 9 0 18.10 1.30 7 9 0 20.70 1.30 -7 9 0 18.40 2.40 -9 -9 0 23.50 2.60 -9 -9 0 26.00 2.60 9 -9 0 22.30 1.90 -9 -9 0 28.10 3.00 -9 -9 0 22.60 2.50 -9 9 0 22.10 2.10 -9 9 0 21.60 2.10 9 9 0 23.20 2.10 -9 9 0 28.90 2.30 -9 9 0 21.90 2.70 9 9 0 28.60 3.10 -9 9 0 26.60 2.20 9 9 0 21.80 2.30 -11 -9 0 109.99 6.90 -11 -9 0 106.09 6.80 -11 -9 0 104.79 6.80 -11 -9 0 113.69 6.80 -11 -9 0 103.39 7.10 11 9 0 89.89 6.20 11 9 0 100.09 6.20 -11 9 0 105.09 6.30 -11 9 0 114.29 6.60 -11 9 0 100.49 6.30 -11 9 0 108.19 7.10 11 9 0 92.39 6.60 11 9 0 101.99 6.70 -11 9 0 102.89 6.40 -13 -9 0 9.30 2.10 -13 -9 0 12.00 2.10 -13 -9 0 11.30 2.10 -13 -9 0 10.60 2.50 -13 -9 0 10.30 2.00 -13 9 0 8.20 2.50 -13 9 0 12.10 2.40 -13 9 0 9.30 1.40 -13 9 0 10.70 1.20 -13 9 0 8.90 1.60 -13 9 0 7.80 1.40 -13 9 0 10.10 1.50 13 9 0 9.70 1.70 -15 -9 0 1.80 1.60 -15 -9 0 -1.40 1.60 -15 -9 0 -0.50 2.40 -15 -9 0 -0.20 1.90 -15 -9 0 0.40 1.90 -15 9 0 0.40 0.80 15 9 0 0.70 1.30 -15 9 0 1.90 1.10 -15 9 0 -1.90 1.20 -15 9 0 0.20 2.30 -15 9 0 0.40 2.10 -15 9 0 -0.50 1.00 -15 9 0 -0.10 1.20 -15 9 0 0.10 0.80 -17 -9 0 2.00 2.00 -17 -9 0 -1.80 2.40 -17 -9 0 3.00 2.10 -17 -9 0 4.60 2.10 -17 -9 0 1.80 1.80 -17 9 0 -0.30 2.20 -17 9 0 -0.90 0.90 -17 9 0 -0.40 1.10 -17 9 0 0.90 2.50 -17 9 0 0.20 1.20 0 -10 0 15.50 1.80 0 -10 0 14.80 1.50 0 -10 0 12.20 1.50 0 -10 0 12.20 1.60 0 -10 0 8.80 1.60 0 10 0 12.10 1.40 0 10 0 12.90 1.50 0 10 0 12.20 1.50 0 10 0 11.70 1.50 0 10 0 14.60 1.60 0 10 0 10.10 1.50 0 10 0 16.30 1.80 2 -10 0 468.55 28.00 -2 -10 0 434.66 28.10 -2 -10 0 479.25 28.00 2 -10 0 477.15 27.60 2 -10 0 489.95 28.00 -2 -10 0 502.35 28.10 2 -10 0 491.75 27.80 2 -10 0 461.15 27.80 -2 -10 0 518.85 28.00 2 -10 0 504.75 28.00 -2 -10 0 455.85 27.90 -2 10 0 452.05 28.00 2 10 0 510.95 28.10 2 10 0 478.85 28.00 2 10 0 455.75 27.90 -2 10 0 487.15 27.90 -2 10 0 500.15 28.10 2 10 0 518.55 28.70 2 10 0 442.96 27.90 -2 10 0 490.65 28.20 2 10 0 535.65 28.00 2 10 0 475.75 27.90 -2 10 0 487.35 28.00 -2 10 0 448.86 27.90 -4 -10 0 233.88 13.60 -4 -10 0 243.68 13.80 4 -10 0 211.28 13.40 4 -10 0 231.38 13.40 4 -10 0 230.38 13.60 -4 -10 0 201.28 13.80 -4 -10 0 224.18 13.60 -4 -10 0 209.78 13.70 -4 -10 0 223.58 13.60 -4 10 0 242.98 14.10 4 10 0 243.28 13.80 4 10 0 223.48 13.40 4 10 0 227.38 13.50 -4 10 0 239.58 13.50 4 10 0 227.38 13.70 4 10 0 253.57 13.70 4 10 0 232.68 13.70 -4 10 0 236.18 13.60 -4 10 0 243.48 13.80 -4 10 0 229.38 13.50 4 10 0 223.88 13.70 -4 10 0 215.48 13.70 -6 -10 0 4.00 1.40 -6 -10 0 1.90 1.60 -6 -10 0 0.50 1.30 -6 -10 0 3.00 1.50 6 -10 0 1.80 1.10 -6 -10 0 2.60 1.50 6 -10 0 1.30 0.80 -6 -10 0 4.30 1.70 6 -10 0 1.60 1.30 -6 10 0 1.90 1.30 6 10 0 1.40 1.20 -6 10 0 0.60 1.40 -6 10 0 0.40 1.20 6 10 0 -1.60 1.50 -6 10 0 1.50 1.10 6 10 0 1.90 0.70 6 10 0 1.10 1.30 -6 10 0 1.00 1.20 -6 10 0 2.40 1.60 6 10 0 3.80 1.30 6 10 0 0.80 1.30 -8 -10 0 3.10 1.60 -8 -10 0 2.40 1.80 -8 -10 0 5.30 1.80 8 -10 0 4.10 1.50 -8 -10 0 4.40 2.20 -8 -10 0 4.70 1.70 -8 10 0 2.50 1.80 -8 10 0 2.10 1.30 8 10 0 1.60 1.60 8 10 0 0.30 1.30 -8 10 0 3.60 1.40 8 10 0 5.40 1.90 8 10 0 4.70 1.30 -8 10 0 3.30 1.20 -10 -10 0 19.20 2.40 -10 -10 0 13.40 2.50 -10 -10 0 20.60 2.30 10 -10 0 16.20 1.40 -10 -10 0 20.00 2.50 -10 -10 0 14.70 2.30 -10 10 0 19.30 1.80 10 10 0 14.70 1.80 10 10 0 17.40 1.80 -10 10 0 16.40 2.50 -10 10 0 15.50 2.40 10 10 0 19.00 2.10 -10 10 0 18.90 2.00 10 10 0 12.20 1.80 -10 10 0 17.10 1.80 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219.88 14.00 -5 11 0 228.38 14.40 -5 11 0 249.68 14.20 -5 11 0 249.48 14.30 5 11 0 253.37 14.40 -5 11 0 233.18 14.60 -5 11 0 239.98 14.20 5 11 0 249.08 14.50 5 11 0 227.98 14.20 -5 11 0 263.27 14.50 5 11 0 256.77 14.40 -7 -11 0 6.30 2.00 7 -11 0 5.30 0.90 7 -11 0 5.80 0.80 -7 -11 0 6.60 1.60 -7 -11 0 6.50 1.90 -7 -11 0 -0.40 2.00 7 -11 0 3.70 1.30 -7 -11 0 6.80 2.00 7 11 0 5.50 0.80 -7 11 0 7.00 1.60 -7 11 0 5.00 1.30 -7 11 0 6.50 1.50 7 11 0 4.20 1.40 7 11 0 0.70 1.70 7 11 0 6.10 1.00 -7 11 0 5.90 2.00 7 11 0 6.00 1.40 7 11 0 5.10 1.60 -7 11 0 8.80 1.50 -9 -11 0 27.30 2.90 -9 -11 0 22.30 2.40 -9 -11 0 21.90 2.70 9 -11 0 22.20 2.00 -9 -11 0 24.40 2.60 -9 -11 0 23.70 2.50 -9 11 0 23.50 2.30 -9 11 0 19.50 2.80 9 11 0 20.10 2.50 9 11 0 28.70 2.20 -9 11 0 22.50 2.10 9 11 0 22.50 2.30 -9 11 0 23.50 2.20 -9 11 0 21.60 2.10 -11 -11 0 9.60 2.50 -11 -11 0 8.00 2.10 11 -11 0 11.10 1.40 -11 -11 0 10.30 2.20 -11 -11 0 11.50 2.10 -11 -11 0 12.30 2.10 -11 11 0 12.10 1.70 -11 11 0 10.60 2.40 -11 11 0 9.30 2.40 11 11 0 9.30 1.40 11 11 0 10.70 1.50 -11 11 0 13.20 1.70 -11 11 0 12.20 1.90 -13 -11 0 1.20 2.30 -13 -11 0 2.60 1.90 -13 -11 0 1.40 1.70 -13 -11 0 0.70 1.80 -13 -11 0 5.20 2.00 13 11 0 0.80 1.40 -13 11 0 -0.30 1.30 -13 11 0 -0.40 1.20 -13 11 0 1.10 2.10 13 11 0 1.20 0.80 13 11 0 2.40 1.20 -13 11 0 1.80 1.50 -13 11 0 0.00 2.20 -15 -11 0 4.00 2.00 -15 -11 0 7.90 2.20 -15 -11 0 6.10 2.30 -15 -11 0 2.70 2.10 15 11 0 6.20 1.60 -15 11 0 7.70 2.70 -15 11 0 6.20 2.50 -15 11 0 2.60 1.30 -15 11 0 4.10 1.50 -15 11 0 4.60 1.60 -17 -11 0 -2.50 2.60 -17 -11 0 -1.40 1.90 -17 -11 0 -3.00 1.80 -17 -11 0 0.40 2.10 -17 11 0 -1.10 1.30 -17 11 0 0.80 2.60 -17 11 0 2.40 1.10 -17 11 0 -0.30 2.60 -17 11 0 4.80 1.50 0 -12 0 53.69 4.60 0 -12 0 73.79 4.30 0 -12 0 70.29 4.80 0 -12 0 68.69 4.50 0 -12 0 73.39 4.70 0 -12 0 66.09 4.50 0 12 0 68.59 4.80 0 12 0 67.99 4.60 0 12 0 66.19 4.50 0 12 0 57.59 4.50 0 12 0 70.39 4.60 0 12 0 64.69 4.50 -2 -12 0 34.00 3.30 2 -12 0 35.20 3.10 2 -12 0 46.10 3.30 2 -12 0 37.60 2.90 2 -12 0 41.80 3.00 -2 -12 0 39.30 3.30 -2 -12 0 39.50 3.00 2 -12 0 41.40 2.60 2 -12 0 35.30 3.00 -2 -12 0 38.90 3.20 -2 -12 0 42.00 3.40 2 12 0 36.60 3.10 2 12 0 40.00 3.30 -2 12 0 39.60 3.10 -2 12 0 38.30 2.90 2 12 0 38.90 3.10 -2 12 0 32.90 3.00 2 12 0 38.30 2.90 -2 12 0 37.40 3.10 2 12 0 37.70 3.50 2 12 0 49.00 3.10 -2 12 0 37.50 3.30 -2 12 0 36.70 3.20 2 12 0 44.00 3.80 -2 12 0 34.70 3.20 4 -12 0 10.90 1.60 4 -12 0 9.20 1.70 4 -12 0 12.20 1.60 -4 -12 0 12.20 2.10 -4 -12 0 12.50 2.10 -4 -12 0 14.30 2.80 -4 -12 0 13.50 1.90 4 12 0 15.30 1.60 -4 12 0 10.50 1.70 4 12 0 9.80 1.80 4 12 0 9.50 1.90 -4 12 0 11.10 1.80 -4 12 0 11.00 1.60 4 12 0 15.40 2.40 -4 12 0 10.60 2.10 4 12 0 13.70 1.90 -4 12 0 9.20 2.40 -4 12 0 15.80 2.20 4 12 0 12.20 2.10 -6 -12 0 26.80 2.50 6 -12 0 20.60 2.60 6 -12 0 24.60 2.10 -6 -12 0 25.80 2.60 -6 -12 0 29.90 2.70 -6 -12 0 22.30 2.70 -6 -12 0 26.20 2.70 6 -12 0 24.70 2.10 6 12 0 30.20 2.60 -6 12 0 25.30 3.00 -6 12 0 26.20 2.60 -6 12 0 24.60 2.40 6 12 0 26.30 2.40 -6 12 0 22.90 2.70 6 12 0 32.10 2.80 6 12 0 26.00 2.00 6 12 0 24.90 3.10 -6 12 0 28.10 2.50 -8 -12 0 9.50 1.80 -8 -12 0 12.10 2.10 -8 -12 0 6.60 2.20 -8 -12 0 9.10 1.90 8 -12 0 10.30 1.50 -8 -12 0 13.50 2.10 8 12 0 8.20 0.80 8 12 0 8.20 0.80 -8 12 0 7.00 1.60 8 12 0 10.20 1.90 8 12 0 11.00 1.80 -8 12 0 10.50 1.60 -8 12 0 10.60 2.20 -8 12 0 9.50 1.70 8 12 0 7.20 1.50 -10 -12 0 -0.10 1.60 -10 -12 0 3.20 1.90 -10 -12 0 -1.70 1.90 -10 -12 0 1.80 1.80 10 -12 0 1.60 1.00 -10 -12 0 1.30 1.80 10 12 0 3.40 1.70 -10 12 0 0.20 1.90 -10 12 0 1.90 1.30 -10 12 0 0.50 1.50 -10 12 0 -0.10 1.30 10 12 0 2.60 1.40 -12 -12 0 2.10 2.00 -12 -12 0 2.00 2.10 -12 -12 0 1.20 2.60 -12 -12 0 1.90 2.40 -12 -12 0 0.00 1.70 -12 12 0 1.80 1.40 12 12 0 -0.20 1.00 12 12 0 -0.30 1.20 -12 12 0 -1.50 2.00 -12 12 0 0.20 1.50 -12 12 0 2.00 1.30 -14 -12 0 0.00 1.90 -14 -12 0 4.30 2.20 -14 -12 0 -0.30 3.10 -14 -12 0 1.20 1.90 -14 -12 0 2.90 2.50 -14 12 0 3.40 1.40 14 12 0 0.00 2.00 -14 12 0 2.50 1.50 -14 12 0 3.50 2.40 -14 12 0 1.00 2.40 -14 12 0 4.90 1.70 -16 -12 0 1.50 2.70 -16 -12 0 -0.30 2.10 -16 -12 0 0.80 2.20 -16 -12 0 1.00 2.00 -16 12 0 1.40 1.50 -16 12 0 -0.40 2.50 -16 12 0 2.70 2.40 -1 -13 0 84.49 5.50 1 -13 0 79.69 5.50 1 -13 0 80.29 5.30 -1 -13 0 79.19 5.50 1 -13 0 84.39 5.00 1 -13 0 78.59 5.70 1 -13 0 80.29 5.50 -1 -13 0 84.19 5.60 1 -13 0 76.19 5.20 -1 -13 0 84.69 5.90 1 13 0 82.39 5.50 1 13 0 81.29 5.60 -1 13 0 82.59 5.60 1 13 0 83.89 5.50 -1 13 0 80.39 5.50 1 13 0 66.09 5.30 1 13 0 73.69 6.00 -1 13 0 85.39 5.50 -1 13 0 86.19 5.60 3 -13 0 83.59 5.00 3 -13 0 77.49 5.40 -3 -13 0 74.69 5.80 -3 -13 0 83.39 5.70 3 -13 0 84.69 5.90 -3 -13 0 84.89 5.80 -3 -13 0 81.69 5.50 3 -13 0 88.09 6.00 3 13 0 82.39 5.50 -3 13 0 91.99 5.60 3 13 0 93.89 5.70 -3 13 0 80.09 5.60 3 13 0 76.99 5.50 3 13 0 80.39 5.60 -3 13 0 81.89 6.70 3 13 0 88.19 5.90 -5 -13 0 35.80 3.20 5 -13 0 36.80 2.70 -5 -13 0 35.10 3.20 5 -13 0 32.40 2.70 5 -13 0 34.10 2.90 -5 -13 0 35.60 3.20 -5 -13 0 42.20 3.30 5 13 0 31.70 3.10 -5 13 0 35.00 3.00 5 13 0 32.90 3.20 5 13 0 35.80 3.00 -5 13 0 35.30 3.20 5 13 0 33.50 2.60 -5 13 0 30.90 3.00 -5 13 0 36.80 3.40 -7 -13 0 21.90 2.70 7 -13 0 20.80 2.20 7 -13 0 22.20 1.90 -7 -13 0 21.50 2.60 -7 -13 0 17.70 2.30 -7 -13 0 28.10 2.90 -7 -13 0 21.30 2.40 7 -13 0 22.30 1.80 7 13 0 25.70 1.80 -7 13 0 20.70 2.30 7 13 0 25.20 2.60 7 13 0 24.40 2.50 7 13 0 23.40 1.80 -7 13 0 26.50 2.90 -7 13 0 21.10 2.50 -7 13 0 22.90 2.50 -9 -13 0 19.20 2.80 -9 -13 0 21.20 3.00 -9 -13 0 23.40 3.70 9 -13 0 22.80 2.20 -9 -13 0 24.50 2.90 -9 -13 0 28.50 2.90 -9 13 0 25.10 2.50 -9 13 0 22.50 2.90 9 13 0 20.90 2.60 -9 13 0 28.90 2.60 -9 13 0 25.10 2.60 9 13 0 23.30 2.50 -11 -13 0 1.50 1.80 11 -13 0 1.60 1.20 -11 -13 0 0.70 2.20 -11 -13 0 4.90 1.90 -11 -13 0 4.50 2.10 -11 -13 0 3.90 1.80 11 13 0 0.70 1.70 11 13 0 0.30 1.40 -11 13 0 2.00 2.10 -11 13 0 3.30 1.70 -11 13 0 0.50 1.40 -11 13 0 5.00 1.60 -13 -13 0 10.30 2.50 -13 -13 0 3.70 1.90 -13 -13 0 13.90 2.50 -13 -13 0 10.20 2.80 -13 -13 0 11.20 2.20 13 13 0 6.90 1.20 -13 13 0 5.80 1.60 -13 13 0 7.70 2.60 -13 13 0 10.50 2.00 13 13 0 7.80 2.00 -15 -13 0 0.90 2.30 -15 -13 0 6.10 2.20 -15 -13 0 2.50 2.70 -15 -13 0 -0.80 2.10 -15 13 0 1.90 2.60 -15 13 0 0.80 1.60 -15 13 0 -0.20 1.60 -15 13 0 1.70 1.40 -15 13 0 -0.10 2.50 0 -14 0 7.00 1.80 0 -14 0 10.40 1.40 0 -14 0 10.00 2.20 0 -14 0 7.90 1.90 0 14 0 8.10 2.10 0 14 0 4.30 2.00 0 14 0 5.20 1.80 0 14 0 4.20 1.90 -2 -14 0 8.40 1.90 -2 -14 0 7.40 1.90 2 -14 0 8.50 1.80 2 -14 0 12.30 1.20 -2 -14 0 5.60 2.00 2 -14 0 6.70 1.80 2 -14 0 8.90 1.60 -2 -14 0 9.80 2.10 2 -14 0 6.00 1.90 2 14 0 5.40 2.10 2 14 0 6.00 1.90 -2 14 0 10.60 1.90 -2 14 0 8.50 2.10 -2 14 0 9.10 2.30 2 14 0 8.20 1.80 -2 14 0 6.60 1.80 2 14 0 9.20 1.90 4 -14 0 53.39 4.00 4 -14 0 49.80 3.00 4 -14 0 57.99 3.80 -4 -14 0 54.99 4.10 -4 -14 0 53.99 4.20 4 -14 0 49.20 3.00 -4 -14 0 49.90 4.10 4 -14 0 49.20 3.60 -4 -14 0 50.59 4.30 4 14 0 51.59 3.70 -4 14 0 52.89 4.00 4 14 0 57.59 4.30 -4 14 0 54.99 4.00 4 14 0 41.60 3.90 -4 14 0 52.49 4.00 -4 14 0 50.09 4.20 -6 -14 0 10.30 2.20 -6 -14 0 10.80 1.90 -6 -14 0 8.80 2.10 -6 -14 0 11.30 2.20 6 -14 0 11.00 1.30 6 -14 0 7.60 1.40 6 14 0 8.90 1.30 6 14 0 4.50 1.80 -6 14 0 10.90 1.90 -6 14 0 12.60 1.90 -6 14 0 10.50 2.10 6 14 0 10.10 2.20 -6 14 0 11.50 2.30 -8 -14 0 11.60 2.20 -8 -14 0 8.00 2.20 -8 -14 0 6.70 1.90 8 -14 0 5.20 1.40 -8 -14 0 8.10 2.20 -8 -14 0 8.40 1.90 8 -14 0 7.00 0.90 8 -14 0 7.00 0.80 8 14 0 7.90 1.00 -8 14 0 7.00 2.30 -8 14 0 7.80 1.90 8 14 0 9.70 1.80 8 14 0 8.50 2.00 -8 14 0 9.90 1.80 -8 14 0 4.60 1.60 -10 -14 0 0.40 1.80 -10 -14 0 3.00 2.20 -10 -14 0 -1.20 2.00 10 -14 0 2.60 1.20 -10 -14 0 1.50 1.70 -10 -14 0 3.60 1.90 -10 14 0 0.90 1.40 10 14 0 2.80 1.60 10 14 0 1.40 1.80 -10 14 0 -1.10 1.50 -10 14 0 0.80 1.70 -10 14 0 2.10 2.20 -12 -14 0 -3.20 1.80 -12 -14 0 -1.80 2.00 -12 -14 0 -1.00 2.30 -12 -14 0 -1.60 2.00 -12 -14 0 -1.40 1.80 12 14 0 4.40 1.80 -12 14 0 -0.80 1.70 -12 14 0 0.80 1.60 -12 14 0 6.00 2.40 12 14 0 2.30 1.40 -12 14 0 -0.90 1.40 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29.20 2.50 5 -15 0 26.70 2.50 -5 -15 0 30.20 3.00 5 -15 0 24.10 2.60 -5 -15 0 27.20 3.00 -5 -15 0 23.10 2.60 -5 -15 0 30.00 2.90 -5 15 0 27.90 2.80 5 15 0 21.70 2.80 -5 15 0 26.50 2.80 5 15 0 27.40 2.90 5 15 0 27.30 2.40 -5 15 0 27.70 2.80 -5 15 0 22.40 2.90 7 -15 0 20.30 1.90 -7 -15 0 28.10 2.90 -7 -15 0 28.60 3.80 7 -15 0 22.40 2.00 -7 -15 0 20.50 2.80 -7 -15 0 24.90 2.90 7 -15 0 16.30 2.20 -7 15 0 21.50 2.70 -7 15 0 27.50 3.10 7 15 0 23.40 2.60 -7 15 0 19.70 2.40 7 15 0 21.60 1.90 7 15 0 25.20 2.90 -7 15 0 22.70 2.50 -9 -15 0 19.40 2.50 -9 -15 0 14.60 2.80 -9 -15 0 16.20 2.60 9 -15 0 15.60 2.10 -9 -15 0 18.90 3.00 -9 -15 0 17.00 2.50 -9 15 0 15.60 2.90 9 15 0 12.90 2.60 -9 15 0 19.30 2.20 -9 15 0 21.00 2.60 9 15 0 18.40 2.40 -9 15 0 24.70 2.70 -11 -15 0 3.60 2.30 -11 -15 0 -0.30 1.90 -11 -15 0 1.80 2.10 -11 -15 0 -0.20 2.20 -11 -15 0 -1.30 1.80 -11 15 0 3.30 2.30 -11 15 0 -2.50 1.60 11 15 0 1.90 1.60 11 15 0 0.80 2.00 -11 15 0 0.90 1.70 -11 15 0 1.90 1.40 -13 -15 0 10.10 2.30 -13 -15 0 8.90 2.80 -13 -15 0 7.40 2.60 -13 -15 0 12.80 3.00 -13 15 0 9.30 2.10 13 15 0 4.70 1.60 -13 15 0 7.60 2.80 13 15 0 7.80 2.10 -13 15 0 9.20 1.90 -13 15 0 10.70 2.20 -15 -15 0 5.80 2.60 -15 -15 0 8.50 2.70 -15 -15 0 8.70 2.30 -15 -15 0 8.70 3.00 -15 15 0 8.80 1.80 -15 15 0 7.10 2.90 -15 15 0 5.20 1.90 -15 15 0 8.40 2.90 -15 15 0 6.00 2.00 0 -16 0 180.28 10.30 0 -16 0 163.48 10.70 0 -16 0 162.48 10.70 0 -16 0 155.58 10.50 0 16 0 180.98 10.80 0 16 0 187.88 10.80 0 16 0 178.38 10.90 0 16 0 152.38 10.50 2 -16 0 12.50 2.30 -2 -16 0 11.20 2.00 -2 -16 0 12.90 2.40 2 -16 0 12.20 1.40 -2 -16 0 13.20 1.80 -2 -16 0 16.90 2.50 2 -16 0 11.80 2.00 -2 16 0 16.20 2.30 -2 16 0 14.00 2.20 -2 16 0 11.60 2.30 2 16 0 13.60 2.60 2 16 0 16.90 2.20 -2 16 0 17.80 2.60 2 16 0 14.00 2.30 4 -16 0 42.10 3.20 -4 -16 0 39.30 3.70 4 -16 0 40.80 2.40 -4 -16 0 37.70 3.50 -4 -16 0 42.20 3.70 4 -16 0 39.20 2.50 4 -16 0 40.10 3.50 -4 16 0 41.50 3.60 4 16 0 45.30 3.30 -4 16 0 39.50 3.50 -4 16 0 39.80 3.70 4 16 0 39.90 3.60 4 16 0 49.70 3.90 -4 16 0 41.90 3.60 6 -16 0 34.40 3.40 -6 -16 0 52.69 4.30 6 -16 0 44.70 3.40 -6 -16 0 52.59 4.00 -6 -16 0 47.90 4.20 -6 -16 0 44.10 3.90 6 16 0 44.10 3.60 -6 16 0 41.50 3.70 -6 16 0 40.40 4.10 -6 16 0 45.10 3.60 6 16 0 50.89 4.30 -6 16 0 52.79 4.20 6 16 0 44.80 3.30 8 -16 0 7.20 1.10 -8 -16 0 7.60 2.50 8 -16 0 8.10 1.60 -8 -16 0 9.70 2.40 -8 -16 0 7.80 2.20 -8 -16 0 6.00 2.30 8 -16 0 6.80 1.10 -8 16 0 8.20 2.10 8 16 0 7.40 1.00 -8 16 0 6.00 1.90 -8 16 0 5.10 2.30 -8 16 0 6.40 2.00 8 16 0 7.80 2.00 8 16 0 6.30 2.20 8 16 0 7.60 1.10 10 -16 0 4.50 1.40 -10 -16 0 2.80 2.20 -10 -16 0 2.60 3.30 -10 -16 0 5.80 2.00 -10 -16 0 7.50 2.30 -10 -16 0 6.00 2.40 -10 16 0 7.20 2.00 -10 16 0 4.80 2.40 10 16 0 0.20 2.10 -10 16 0 5.90 2.00 10 16 0 4.70 1.80 -10 16 0 2.40 1.70 -12 -16 0 0.20 2.30 -12 -16 0 -2.80 1.80 -12 -16 0 4.00 2.50 -12 -16 0 -3.20 2.30 -12 16 0 0.70 1.60 12 16 0 7.20 2.90 12 16 0 -1.50 1.50 -12 16 0 -2.30 2.20 -12 16 0 1.70 1.80 -12 16 0 1.60 1.90 -14 -16 0 1.10 2.50 -14 -16 0 0.80 2.50 -14 -16 0 0.70 2.10 -14 -16 0 3.70 2.80 -14 16 0 -0.30 1.80 -14 16 0 2.10 1.80 14 16 0 -0.40 1.30 -14 16 0 2.00 2.70 -14 16 0 0.10 1.60 1 -17 0 19.80 2.40 -1 -17 0 20.50 2.70 1 -17 0 20.60 2.80 -1 -17 0 20.20 2.70 1 -17 0 21.40 1.90 -1 -17 0 17.70 2.60 -1 -17 0 21.00 2.10 1 17 0 23.30 2.70 1 17 0 21.00 3.20 -1 17 0 21.20 2.60 -1 17 0 22.30 2.90 -1 17 0 22.00 2.60 -1 17 0 17.70 2.70 1 17 0 19.50 2.60 3 -17 0 2.00 1.70 -3 -17 0 1.50 1.90 3 -17 0 -1.30 1.80 -3 -17 0 -0.30 1.60 3 -17 0 0.60 0.70 -3 -17 0 1.60 2.80 3 -17 0 0.90 1.70 3 -17 0 1.90 0.70 3 17 0 1.10 1.60 -3 17 0 0.20 1.90 3 17 0 0.50 1.90 -3 17 0 3.60 2.30 -3 17 0 -2.50 1.80 -3 17 0 1.90 1.70 -5 -17 0 29.40 3.40 -5 -17 0 29.20 3.40 -5 -17 0 32.60 3.50 5 -17 0 28.80 3.10 5 -17 0 36.30 2.90 5 17 0 37.20 3.00 5 17 0 40.00 3.70 -5 17 0 37.10 3.20 -5 17 0 34.00 3.60 5 17 0 32.40 3.30 -5 17 0 33.70 3.30 -5 17 0 33.40 3.60 7 -17 0 5.20 1.20 -7 -17 0 4.70 2.00 -7 -17 0 4.10 2.60 -7 -17 0 4.50 2.40 7 -17 0 5.50 1.40 7 17 0 3.40 2.00 -7 17 0 7.90 2.30 -7 17 0 5.70 2.00 7 17 0 5.20 1.30 -7 17 0 3.20 2.10 7 17 0 5.80 2.60 -7 17 0 5.70 1.80 -9 -17 0 5.30 2.30 9 -17 0 3.40 2.10 -9 -17 0 2.30 2.20 -9 -17 0 7.00 2.80 -9 -17 0 2.30 2.20 9 17 0 5.40 2.00 9 17 0 2.50 0.80 -9 17 0 2.30 1.90 -9 17 0 3.90 1.70 -9 17 0 2.50 2.60 -9 17 0 1.40 1.80 9 17 0 4.50 2.40 -11 -17 0 5.40 2.80 -11 -17 0 3.80 2.50 11 17 0 8.10 2.50 -11 17 0 7.80 1.90 -11 17 0 6.60 2.30 -11 17 0 3.30 1.90 11 17 0 8.40 2.00 -11 17 0 1.20 2.40 -13 -17 0 2.30 2.50 -13 -17 0 3.70 2.70 -13 -17 0 -0.70 2.60 -13 -17 0 1.50 1.90 -13 17 0 -1.90 1.90 -13 17 0 1.10 2.00 13 17 0 1.90 1.50 -13 17 0 -3.00 2.50 -13 17 0 1.10 1.70 0 -18 0 4.40 2.10 0 -18 0 4.40 1.90 0 -18 0 3.10 2.10 0 -18 0 5.00 1.20 0 18 0 5.50 2.70 0 18 0 5.00 2.10 0 18 0 4.00 2.00 -2 -18 0 57.39 4.90 2 -18 0 61.89 4.60 -2 -18 0 73.39 5.10 2 -18 0 62.59 4.10 2 -18 0 62.99 5.10 2 -18 0 64.49 4.10 -2 -18 0 54.99 4.80 -2 18 0 60.99 4.80 -2 18 0 64.79 5.10 -2 18 0 62.09 4.90 2 18 0 62.59 5.40 -2 18 0 59.09 5.10 2 18 0 63.89 4.80 2 18 0 67.39 4.90 4 -18 0 12.00 2.20 4 -18 0 11.90 2.10 -4 -18 0 12.70 2.40 -4 -18 0 13.50 2.70 -4 -18 0 10.50 2.50 -4 18 0 17.10 2.60 4 18 0 12.00 2.70 -4 18 0 14.30 2.30 -4 18 0 8.70 2.60 -4 18 0 14.70 2.60 4 18 0 11.60 2.30 -6 -18 0 13.30 2.50 -6 -18 0 6.30 2.40 6 -18 0 8.10 2.00 -6 -18 0 5.90 2.30 6 -18 0 7.20 1.50 6 -18 0 8.50 1.70 -6 18 0 10.20 2.60 6 18 0 8.90 1.60 6 18 0 7.90 2.60 -6 18 0 8.80 2.40 -6 18 0 11.60 2.30 6 18 0 8.00 2.10 -6 18 0 6.10 2.00 8 -18 0 5.20 1.70 8 -18 0 5.20 1.20 8 -18 0 5.60 1.00 -8 -18 0 4.30 2.30 -8 -18 0 2.20 2.30 -8 -18 0 6.50 2.30 -8 18 0 -2.70 2.10 -8 18 0 5.30 2.10 8 18 0 3.60 1.90 8 18 0 4.50 1.10 -8 18 0 3.20 2.20 8 18 0 7.00 2.80 8 18 0 4.40 1.00 -8 18 0 5.60 2.40 -10 -18 0 3.40 2.50 -10 -18 0 6.80 4.50 -10 -18 0 0.80 2.20 -10 18 0 -1.10 2.00 -10 18 0 -0.90 1.90 -10 18 0 -0.70 2.30 10 18 0 -0.90 1.80 10 18 0 2.10 2.30 -10 18 0 1.60 1.70 -12 -18 0 3.50 2.70 -12 -18 0 1.40 2.30 -12 -18 0 2.90 2.60 12 18 0 4.90 1.90 12 18 0 3.20 2.30 -12 18 0 7.40 2.80 -12 18 0 5.00 2.10 -12 18 0 4.50 2.20 1 -19 0 40.70 3.60 -1 -19 0 38.00 3.50 1 -19 0 39.70 2.90 -1 -19 0 34.90 3.70 1 -19 0 34.30 3.70 -1 -19 0 44.00 3.90 1 19 0 30.20 3.70 -1 19 0 41.20 4.30 1 19 0 48.50 4.20 -1 19 0 35.40 3.60 1 19 0 42.70 3.80 -1 19 0 35.50 3.70 3 -19 0 52.49 3.40 3 -19 0 52.09 4.30 3 -19 0 48.00 4.50 3 -19 0 50.09 4.50 -3 -19 0 50.69 4.50 3 -19 0 54.49 3.40 -3 -19 0 53.19 4.70 -3 -19 0 55.69 4.50 -3 19 0 52.59 4.70 3 19 0 49.99 4.30 3 19 0 59.59 4.40 3 19 0 62.79 5.20 -3 19 0 51.49 4.30 -3 19 0 57.29 4.90 -3 19 0 54.19 4.40 -5 -19 0 2.60 2.20 -5 -19 0 2.90 2.20 -5 -19 0 3.70 2.60 5 -19 0 8.00 1.80 5 -19 0 4.70 2.00 -5 19 0 5.30 2.50 -5 19 0 3.30 2.00 5 19 0 1.80 2.30 5 19 0 7.40 2.30 5 19 0 7.10 2.60 -5 19 0 1.60 2.20 -5 19 0 6.80 2.20 -7 -19 0 1.00 2.30 7 -19 0 2.60 1.40 -7 -19 0 3.30 3.30 7 -19 0 1.90 1.20 7 19 0 1.10 2.00 7 19 0 3.80 2.40 7 19 0 0.30 1.20 -7 19 0 4.00 2.10 -7 19 0 4.50 2.10 -7 19 0 0.80 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2.10 -8 -4 12 -2.20 2.60 8 -4 -12 4.10 2.40 -8 4 12 1.40 2.90 8 4 -12 3.30 2.50 -8 4 12 3.90 2.90 8 4 -12 -2.60 1.50 -8 4 12 5.20 3.60 8 4 -12 3.30 2.40 8 4 -12 -4.60 1.50 6 -4 -12 3.20 1.30 6 -4 -12 0.70 2.20 6 -4 -12 2.30 2.40 6 -4 -12 2.00 2.60 -6 -4 12 0.30 2.80 -6 -4 12 5.70 3.10 -6 -4 12 9.70 3.80 6 4 -12 1.90 2.60 6 4 -12 2.80 1.70 6 4 -12 0.20 2.30 -6 4 12 4.50 3.00 -6 4 12 -0.70 2.60 6 4 -12 -1.30 2.30 6 4 -12 1.30 1.90 -4 -4 12 -2.70 2.70 -4 -4 12 -1.30 2.70 4 -4 -12 1.50 3.00 4 -4 -12 -0.80 2.10 4 -4 -12 1.40 1.50 -4 -4 12 -5.60 3.10 4 -4 -12 -1.40 2.30 -4 4 12 -1.60 3.10 4 4 -12 2.50 3.00 -4 4 12 2.80 2.70 -4 4 12 -0.30 2.60 4 4 -12 -0.80 2.40 4 4 -12 1.40 2.00 4 4 -12 -0.20 2.10 4 4 -12 2.60 1.90 2 -4 -12 2.60 2.20 -2 -4 12 3.50 2.80 -2 -4 12 -1.50 2.60 2 -4 -12 -3.50 1.70 2 -4 -12 2.10 2.50 -2 -4 12 -0.10 3.00 2 -4 -12 2.60 2.60 2 4 -12 -0.70 2.50 2 4 -12 -2.40 3.40 2 4 -12 2.30 2.20 2 4 -12 -2.40 2.20 -2 4 12 -0.80 2.70 -2 4 12 -0.10 2.90 2 4 -12 0.00 2.50 -2 4 12 1.90 3.20 13 -5 -12 1.80 1.40 -13 -5 12 0.30 2.80 -13 -5 12 3.70 3.30 -13 -5 12 2.20 2.70 13 5 -12 0.40 1.70 -13 5 12 8.00 3.30 -13 5 12 5.70 3.00 -13 5 12 -4.90 2.70 -11 -5 12 -6.20 2.50 -11 -5 12 -4.10 2.70 11 -5 -12 3.80 2.30 -11 -5 12 5.50 3.40 11 -5 -12 0.80 1.80 11 -5 -12 2.90 1.80 11 5 -12 -0.20 2.30 11 5 -12 1.40 0.90 -11 5 12 2.00 3.00 11 5 -12 0.90 1.00 -11 5 12 4.40 3.00 11 5 -12 2.40 2.00 -11 5 12 -3.40 2.80 9 -5 -12 -1.90 1.90 -9 -5 12 -2.60 2.90 9 -5 -12 1.30 2.40 -9 -5 12 0.30 2.80 -9 -5 12 -1.30 2.60 9 -5 -12 -0.30 1.90 9 5 -12 0.40 1.40 9 5 -12 -2.40 2.30 -9 5 12 3.10 3.00 -9 5 12 -4.20 2.50 -9 5 12 -4.10 3.20 9 5 -12 -2.80 2.10 9 5 -12 2.50 2.50 7 -5 -12 1.70 0.90 7 -5 -12 2.10 2.20 -7 -5 12 -1.40 2.80 -7 -5 12 2.80 4.60 -7 -5 12 -3.30 2.70 7 -5 -12 0.30 2.10 -7 5 12 -0.30 3.00 7 5 -12 0.00 2.30 7 5 -12 -0.10 2.30 7 5 -12 -0.90 1.60 -7 5 12 -1.70 2.50 7 5 -12 2.30 2.70 -7 5 12 0.90 2.80 -5 -5 12 0.00 2.90 5 -5 -12 3.10 2.20 5 -5 -12 0.40 2.30 -5 -5 12 0.80 3.20 5 -5 -12 0.80 2.70 5 -5 -12 0.40 1.30 -5 -5 12 0.30 2.80 -5 5 12 -1.90 2.90 -5 5 12 3.80 2.90 5 5 -12 -1.60 2.50 5 5 -12 2.90 2.00 5 5 -12 -0.10 2.10 5 5 -12 1.50 2.90 3 -5 -12 2.70 2.80 3 -5 -12 1.60 2.30 -3 -5 12 5.60 3.00 3 -5 -12 -2.70 2.40 -3 -5 12 -3.90 3.30 3 -5 -12 1.80 1.70 -3 -5 12 0.60 2.60 3 5 -12 1.60 2.10 3 5 -12 4.20 3.00 -3 5 12 2.10 3.10 -3 5 12 3.00 2.90 3 5 -12 2.00 2.50 -3 5 12 5.90 3.10 3 5 -12 -1.70 2.30 -12 -6 12 1.20 2.80 -12 -6 12 3.70 2.90 12 -6 -12 -1.30 1.50 -12 -6 12 3.70 3.00 -12 6 12 -2.20 2.80 -12 6 12 2.50 3.10 -12 6 12 -6.30 2.60 12 6 -12 2.00 2.40 -10 -6 12 5.00 3.00 -10 -6 12 -0.70 2.90 10 -6 -12 -3.70 1.70 -10 -6 12 -4.70 2.80 10 -6 -12 1.50 1.90 10 -6 -12 0.70 2.00 10 6 -12 -1.50 2.00 -10 6 12 0.30 2.90 -10 6 12 -2.20 3.10 10 6 -12 -0.40 2.40 10 6 -12 -1.10 2.20 10 6 -12 1.10 1.20 -10 6 12 -0.60 2.80 8 -6 -12 0.10 2.00 8 -6 -12 7.40 2.70 8 -6 -12 -0.80 2.10 -8 -6 12 -0.50 2.70 -8 -6 12 0.90 3.00 -8 -6 12 2.70 2.60 8 6 -12 -2.60 2.20 8 6 -12 0.20 2.30 8 6 -12 -0.50 2.50 8 6 -12 -0.70 1.50 -8 6 12 1.70 3.00 -8 6 12 3.10 2.70 -8 6 12 -1.60 3.00 6 -6 -12 -0.10 2.80 6 -6 -12 3.20 2.40 -6 -6 12 -0.10 2.60 6 -6 -12 2.70 1.20 6 -6 -12 5.60 2.50 -6 -6 12 7.30 3.10 -6 -6 12 5.90 3.50 -6 6 12 1.10 3.50 -6 6 12 -3.40 2.80 6 6 -12 1.00 1.80 6 6 -12 6.90 2.60 6 6 -12 1.90 2.70 6 6 -12 6.40 2.70 -6 6 12 5.90 3.10 -4 -6 12 -0.30 2.50 -4 -6 12 1.50 3.10 4 -6 -12 0.10 1.40 4 -6 -12 2.70 2.50 -4 -6 12 0.70 2.60 4 -6 -12 0.10 2.40 4 -6 -12 0.80 2.20 4 6 -12 4.60 2.50 4 6 -12 0.90 2.10 -4 6 12 0.50 2.80 -4 6 12 5.60 2.80 4 6 -12 -1.80 2.40 4 6 -12 -0.20 2.50 13 -7 -12 -1.60 1.20 -13 -7 12 0.10 2.70 -13 -7 12 3.90 2.90 -13 7 12 -3.30 2.60 -13 7 12 1.50 3.00 -11 -7 12 -3.30 2.70 -11 -7 12 0.00 2.50 -11 -7 12 -4.40 3.10 11 -7 -12 -0.40 1.80 11 -7 -12 -2.50 1.60 -11 7 12 3.70 3.40 -11 7 12 0.30 3.00 11 7 -12 -4.70 2.00 11 7 -12 3.40 2.40 -11 7 12 -2.60 2.90 11 7 -12 0.10 2.10 11 7 -12 0.50 0.90 9 -7 -12 2.80 2.50 -9 -7 12 -1.60 2.70 9 -7 -12 -2.50 2.40 9 -7 -12 -0.30 1.90 -9 -7 12 -1.90 2.90 -9 -7 12 -0.50 2.90 9 7 -12 -2.60 2.20 9 7 -12 0.50 2.60 -9 7 12 0.00 3.30 -9 7 12 5.40 3.20 9 7 -12 2.20 2.60 -9 7 12 3.30 3.10 9 7 -12 -1.90 1.20 7 -7 -12 10.10 3.60 -7 -7 12 -0.30 2.70 -7 -7 12 1.70 4.60 7 -7 -12 1.00 0.80 7 -7 -12 1.20 2.20 -7 -7 12 -3.50 2.70 7 -7 -12 -2.40 2.10 7 7 -12 -1.70 2.10 7 7 -12 0.10 1.60 7 7 -12 3.20 2.50 -7 7 12 -0.60 2.90 -7 7 12 3.20 3.10 7 7 -12 1.60 2.60 -7 7 12 1.60 3.40 5 -7 -12 -0.60 2.20 5 -7 -12 4.20 2.60 -5 -7 12 1.00 2.80 -5 -7 12 4.90 2.80 -5 -7 12 2.60 3.40 5 -7 -12 -1.90 2.10 5 -7 -12 0.80 1.40 -5 7 12 -1.10 2.80 5 7 -12 -4.30 2.20 5 7 -12 -1.90 2.40 5 7 -12 1.20 2.70 -5 7 12 1.40 3.00 5 7 -12 -1.90 1.80 -5 7 12 -2.30 3.00 12 8 -12 1.60 2.00 -10 -8 12 -0.70 2.70 10 -8 -12 0.20 1.80 -10 -8 12 -0.70 3.40 -10 -8 12 -1.40 2.60 -10 8 12 -1.50 3.00 10 8 -12 1.40 2.00 -10 8 12 3.30 3.20 10 8 -12 2.30 1.10 10 8 -12 5.90 3.40 10 8 -12 0.10 2.30 -10 8 12 -2.90 3.10 -8 -8 12 1.70 3.60 8 -8 -12 2.20 2.20 8 -8 -12 1.50 2.20 -8 -8 12 3.50 3.00 8 -8 -12 2.30 2.60 -8 -8 12 -0.60 2.70 8 8 -12 1.40 2.50 8 8 -12 2.90 2.30 -8 8 12 -6.90 2.90 -8 8 12 2.20 3.20 -8 8 12 -1.40 3.40 8 8 -12 -0.80 1.40 8 8 -12 4.20 2.50 6 -8 -12 1.10 2.70 -6 -8 12 10.00 2.90 -6 -8 12 -0.80 2.50 6 -8 -12 1.40 2.30 6 -8 -12 1.60 1.20 6 -8 -12 -1.40 2.20 6 8 -12 2.10 2.90 -6 8 12 3.40 3.10 -6 8 12 3.10 3.00 6 8 -12 -0.70 2.50 6 8 -12 1.30 1.80 -6 8 12 5.50 3.10 6 8 -12 0.90 2.30 -9 -9 12 6.00 3.00 9 -9 -12 1.30 1.90 -9 -9 12 2.50 2.90 9 -9 -12 -1.70 2.00 9 9 -12 1.30 2.20 -9 9 12 0.80 3.10 -9 9 12 -4.90 2.80 9 9 -12 1.00 1.30 7 9 -12 0.40 2.10 -7 9 12 7.20 3.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 79748 _shelx_res_file ; TITL b1cg CELL 0.71073 15.7724 17.6042 9.3589 90.000 114.259 90.000 ZERR 4.00 0.0012 0.0015 0.0009 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O S UNIT 112 92 12 8 4 MERG 2 OMIT -2 59.0 OMIT 1 1 -1 OMIT -1 1 1 OMIT 2 0 0 OMIT 0 2 1 OMIT 0 2 -1 FMAP 2 PLAN 20 SIZE 0.150 0.180 0.200 ACTA BOND $H CONF HTAB L.S. 20 TEMP 23.85 MPLA N1 N2 C3 C4 C5 WGHT 0.046500 0.302400 FVAR 0.38031 N1 3 0.373053 0.298860 0.584291 11.00000 0.06462 0.04764 = 0.09854 0.01197 0.03499 0.00859 N2 3 0.445897 0.308708 0.540040 11.00000 0.06163 0.04577 = 0.07336 0.00151 0.02396 0.00013 C3 1 0.505826 0.255665 0.604435 11.00000 0.05657 0.04440 = 0.05284 -0.00438 0.01524 -0.00309 C4 1 0.481099 0.204994 0.711098 11.00000 0.05892 0.06006 = 0.07315 0.01282 0.02211 0.00575 AFIX 23 H4A 2 0.524134 0.211797 0.819676 11.00000 -1.20000 H4B 2 0.480935 0.151977 0.682751 11.00000 -1.20000 AFIX 0 C5 1 0.382501 0.231998 0.683380 11.00000 0.06071 0.05157 = 0.06621 0.00477 0.02554 0.00706 AFIX 13 H5 2 0.381136 0.247549 0.782957 11.00000 -1.20000 AFIX 0 S11 5 0.317625 0.439076 0.464569 11.00000 0.08886 0.04342 = 0.08407 0.00071 0.02500 -0.00194 C12 1 0.309690 0.355564 0.559185 11.00000 0.06567 0.03958 = 0.06723 -0.00301 0.01404 0.00288 N13 3 0.240615 0.351448 0.600300 11.00000 0.06398 0.04420 = 0.07444 -0.00002 0.01888 0.01110 C14 1 0.186572 0.417090 0.554358 11.00000 0.07222 0.04227 = 0.05744 -0.00886 0.00662 0.01037 C15 1 0.217264 0.469348 0.479405 11.00000 0.08852 0.04180 = 0.08210 -0.00134 0.01932 0.01082 AFIX 43 H15 2 0.187992 0.515463 0.441051 11.00000 -1.20000 AFIX 0 C141 1 0.103168 0.423367 0.586888 11.00000 0.06981 0.04898 = 0.06005 -0.01349 0.00496 0.01518 C142 1 0.083115 0.368912 0.675665 11.00000 0.08467 0.06368 = 0.07189 -0.00242 0.02317 0.02421 AFIX 43 H142 2 0.124091 0.328720 0.718010 11.00000 -1.20000 AFIX 0 C143 1 0.003501 0.373352 0.702191 11.00000 0.10059 0.09136 = 0.08404 -0.00760 0.03591 0.02019 AFIX 43 H143 2 -0.008783 0.335800 0.760982 11.00000 -1.20000 AFIX 0 C144 1 -0.057765 0.432274 0.643202 11.00000 0.08566 0.09551 = 0.08074 -0.02389 0.02224 0.02234 AFIX 43 H144 2 -0.111392 0.434833 0.661409 11.00000 -1.20000 AFIX 0 C145 1 -0.039014 0.487189 0.557319 11.00000 0.08090 0.07650 = 0.09118 -0.02128 0.00533 0.03530 AFIX 43 H145 2 -0.079850 0.527722 0.517871 11.00000 -1.20000 AFIX 0 C146 1 0.040074 0.483172 0.528368 11.00000 0.08272 0.05866 = 0.07758 -0.00468 0.00809 0.02393 AFIX 43 H146 2 0.051441 0.520917 0.468946 11.00000 -1.20000 AFIX 0 C31 1 0.590915 0.248010 0.580481 11.00000 0.05802 0.04461 = 0.04527 -0.00464 0.01448 -0.00200 C32 1 0.620207 0.303933 0.504459 11.00000 0.06608 0.04960 = 0.06052 0.01067 0.02192 0.00883 AFIX 43 H32 2 0.583388 0.346718 0.464916 11.00000 -1.20000 AFIX 0 C33 1 0.701669 0.297012 0.487122 11.00000 0.07120 0.05872 = 0.06817 0.01659 0.03300 0.00686 AFIX 43 H33 2 0.720346 0.335100 0.437461 11.00000 -1.20000 AFIX 0 C34 1 0.757019 0.232322 0.544416 11.00000 0.05922 0.05703 = 0.05462 0.00013 0.02134 0.00526 C35 1 0.729247 0.176287 0.617946 11.00000 0.06998 0.04909 = 0.06170 0.00671 0.02364 0.01115 AFIX 43 H35 2 0.765410 0.132927 0.654606 11.00000 -1.20000 AFIX 0 C36 1 0.647733 0.184419 0.637304 11.00000 0.06694 0.04414 = 0.06117 0.00388 0.02350 0.00108 AFIX 43 H36 2 0.630191 0.146726 0.689354 11.00000 -1.20000 AFIX 0 O34 4 0.837963 0.230687 0.522993 11.00000 0.07434 0.07107 = 0.08125 0.01697 0.04008 0.01829 C37 1 0.896273 0.165792 0.583991 11.00000 0.08572 0.07569 = 0.11404 0.02486 0.04913 0.02432 AFIX 23 H37A 2 0.865026 0.120558 0.527751 11.00000 -1.20000 H37B 2 0.909021 0.159113 0.693817 11.00000 -1.20000 AFIX 0 C38 1 0.982265 0.176600 0.566797 11.00000 0.07934 0.07531 = 0.08735 0.00867 0.03902 0.02599 C39 1 1.054454 0.184143 0.562722 11.00000 0.08579 0.09794 = 0.10507 0.00798 0.04694 0.03654 AFIX 163 H39 2 1.112211 0.190178 0.559462 11.00000 -1.20000 AFIX 0 C51 1 0.310247 0.171144 0.606991 11.00000 0.05184 0.04789 = 0.05387 0.00808 0.02640 0.01273 C52 1 0.301672 0.113405 0.702028 11.00000 0.05744 0.06580 = 0.05390 0.01913 0.02210 0.01178 AFIX 43 H52 2 0.338701 0.114517 0.809113 11.00000 -1.20000 AFIX 0 C53 1 0.239934 0.055157 0.641054 11.00000 0.06792 0.05575 = 0.07346 0.02752 0.03090 0.01051 AFIX 43 H53 2 0.236117 0.016700 0.706290 11.00000 -1.20000 AFIX 0 C54 1 0.183048 0.053314 0.482263 11.00000 0.06607 0.04146 = 0.07893 0.00743 0.02844 0.00656 C55 1 0.192173 0.108789 0.386214 11.00000 0.07878 0.05090 = 0.05010 0.00259 0.01989 0.00753 AFIX 43 H155 2 0.155430 0.107304 0.279043 11.00000 -1.20000 AFIX 0 C56 1 0.255932 0.166849 0.448685 11.00000 0.07497 0.04752 = 0.05499 0.01211 0.03129 0.00931 AFIX 43 H56 2 0.262177 0.203659 0.382383 11.00000 -1.20000 AFIX 0 O54 4 0.119462 -0.004664 0.432753 11.00000 0.09094 0.05121 = 0.11957 0.01049 0.01821 -0.00969 C57 1 0.040695 0.005579 0.290148 11.00000 0.09395 0.07730 = 0.11493 -0.01080 0.01288 -0.01958 AFIX 137 H57A 2 0.058982 0.002479 0.204330 11.00000 -1.50000 H57B 2 0.013786 0.054521 0.289883 11.00000 -1.50000 H57C 2 -0.004224 -0.033301 0.279299 11.00000 -1.50000 AFIX 0 HKLF 4 REM b1cg REM R1 = 0.0404 for 4331 Fo > 4sig(Fo) and 0.0673 for all 6087 data REM 308 parameters refined using 2 restraints END WGHT 0.0465 0.3024 REM Instructions for potential hydrogen bonds EQIV $1 x-1/2, -y+1/2, z+1/2 HTAB C5 O34_$1 EQIV $2 x+1/2, -y+1/2, z+1/2 HTAB C35 S11_$2 REM Highest difference peak 0.124, deepest hole -0.162, 1-sigma level 0.032 Q1 1 0.9085 0.0953 0.4075 11.00000 0.05 0.12 Q2 1 1.1759 0.2244 0.4826 11.00000 0.05 0.12 Q3 1 0.1568 0.2589 0.6625 11.00000 0.05 0.11 Q4 1 0.5649 0.1025 0.6567 11.00000 0.05 0.11 Q5 1 0.6198 0.2237 0.6142 11.00000 0.05 0.11 Q6 1 0.5511 0.2399 0.8762 11.00000 0.05 0.11 Q7 1 0.7133 0.1931 0.6857 11.00000 0.05 0.11 Q8 1 0.6048 0.3595 0.5543 11.00000 0.05 0.10 Q9 1 0.5909 0.2627 0.5238 11.00000 0.05 0.10 Q10 1 0.2211 0.3156 0.6495 11.00000 0.05 0.10 Q11 1 1.1050 0.2274 0.4226 11.00000 0.05 0.10 Q12 1 1.1398 0.2136 0.6295 11.00000 0.05 0.10 Q13 1 -0.0726 0.2815 0.7535 11.00000 0.05 0.10 Q14 1 0.1179 0.2967 0.6074 11.00000 0.05 0.09 Q15 1 1.1290 0.1991 0.5073 11.00000 0.05 0.09 Q16 1 1.1163 0.2345 0.5253 11.00000 0.05 0.09 Q17 1 1.1901 0.2393 0.5989 11.00000 0.05 0.09 Q18 1 0.1861 0.2940 0.4427 11.00000 0.05 0.09 Q19 1 -0.0446 -0.0482 0.3313 11.00000 0.05 0.09 Q20 1 0.6801 0.3130 0.5410 11.00000 0.05 0.09 ; _shelx_res_checksum 51728 _shelxl_version_number 2.014 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.37305(18) 0.29886(13) 0.5843(3) 0.0698(7) Uani d 1 . . N N2 0.44590(16) 0.30871(13) 0.5400(3) 0.0615(6) Uani d 1 . . C C3 0.50583(18) 0.25567(14) 0.6044(3) 0.0537(6) Uani d 1 . . C C4 0.48110(19) 0.20499(17) 0.7111(4) 0.0657(7) Uani d 1 . . H H4A 0.5241 0.2118 0.8197 0.079 Uiso calc 1 . . H H4B 0.4809 0.1520 0.6828 0.079 Uiso calc 1 . . C C5 0.38250(19) 0.23200(15) 0.6834(3) 0.0597(6) Uani d 1 . . H H5 0.3811 0.2475 0.7830 0.072 Uiso calc 1 . . S S11 0.31763(7) 0.43908(4) 0.46457(10) 0.0756(2) Uani d 1 . . C C12 0.3097(2) 0.35556(14) 0.5592(3) 0.0619(7) Uani d 1 . . N N13 0.24061(17) 0.35145(12) 0.6003(3) 0.0640(6) Uani d 1 . . C C14 0.1866(2) 0.41709(15) 0.5544(3) 0.0639(8) Uani d 1 . . C C15 0.2173(3) 0.46935(17) 0.4794(4) 0.0760(9) Uani d 1 . . H H15 0.1880 0.5155 0.4411 0.091 Uiso calc 1 . . C C141 0.1032(2) 0.42337(16) 0.5869(4) 0.0668(8) Uani d 1 . . C C142 0.0831(2) 0.36891(19) 0.6757(4) 0.0764(9) Uani d 1 . . H H142 0.1241 0.3287 0.7180 0.092 Uiso calc 1 . . C C143 0.0035(3) 0.3734(2) 0.7022(5) 0.0927(11) Uani d 1 . . H H143 -0.0088 0.3358 0.7610 0.111 Uiso calc 1 . . C C144 -0.0578(3) 0.4323(3) 0.6432(4) 0.0912(11) Uani d 1 . . H H144 -0.1114 0.4348 0.6614 0.109 Uiso calc 1 . . C C145 -0.0390(3) 0.4872(2) 0.5573(5) 0.0928(13) Uani d 1 . . H H145 -0.0799 0.5277 0.5179 0.111 Uiso calc 1 . . C C146 0.0401(3) 0.48317(19) 0.5284(4) 0.0812(10) Uani d 1 . . H H146 0.0514 0.5209 0.4689 0.097 Uiso calc 1 . . C C31 0.59091(18) 0.24801(14) 0.5805(3) 0.0515(6) Uani d 1 . . C C32 0.6202(2) 0.30393(16) 0.5045(3) 0.0601(7) Uani d 1 . . H H32 0.5834 0.3467 0.4649 0.072 Uiso calc 1 . . C C33 0.7017(2) 0.29701(17) 0.4871(3) 0.0646(7) Uani d 1 . . H H33 0.7203 0.3351 0.4375 0.078 Uiso calc 1 . . C C34 0.75702(19) 0.23232(16) 0.5444(3) 0.0576(6) Uani d 1 . . C C35 0.7292(2) 0.17629(15) 0.6179(3) 0.0614(7) Uani d 1 . . H H35 0.7654 0.1329 0.6546 0.074 Uiso calc 1 . . C C36 0.6477(2) 0.18442(14) 0.6373(3) 0.0583(7) Uani d 1 . . H H36 0.6302 0.1467 0.6894 0.070 Uiso calc 1 . . O O34 0.83796(15) 0.23069(13) 0.5230(2) 0.0729(6) Uani d 1 . . C C37 0.8963(3) 0.1658(2) 0.5840(5) 0.0892(11) Uani d 1 . . H H37A 0.8650 0.1206 0.5278 0.107 Uiso calc 1 . . H H37B 0.9090 0.1591 0.6938 0.107 Uiso calc 1 . . C C38 0.9823(3) 0.1766(2) 0.5668(4) 0.0791(9) Uani d 1 . . C C39 1.0545(3) 0.1841(2) 0.5627(5) 0.0937(11) Uani d 1 . . H H39 1.1122 0.1902 0.5595 0.112 Uiso calc 1 . . C C51 0.31025(17) 0.17114(13) 0.6070(3) 0.0497(5) Uani d 1 . . C C52 0.30167(19) 0.11341(16) 0.7020(3) 0.0593(6) Uani d 1 . . H H52 0.3387 0.1145 0.8091 0.071 Uiso calc 1 . . C C53 0.2399(2) 0.05516(16) 0.6411(4) 0.0651(7) Uani d 1 . . H H53 0.2361 0.0167 0.7063 0.078 Uiso calc 1 . . C C54 0.1830(2) 0.05331(15) 0.4823(4) 0.0626(7) Uani d 1 . . C C55 0.1922(2) 0.10879(15) 0.3862(3) 0.0621(7) Uani d 1 . . H H155 0.1554 0.1073 0.2790 0.075 Uiso calc 1 . . C C56 0.2559(2) 0.16685(16) 0.4487(3) 0.0576(6) Uani d 1 . . H H56 0.2622 0.2037 0.3824 0.069 Uiso calc 1 . . O O54 0.11946(19) -0.00466(13) 0.4328(3) 0.0955(8) Uani d 1 . . C C57 0.0407(3) 0.0056(2) 0.2901(5) 0.1053(13) Uani d 1 . . H H57A 0.0590 0.0025 0.2043 0.158 Uiso calc 1 . . H H57B 0.0138 0.0545 0.2899 0.158 Uiso calc 1 . . H H57C -0.0042 -0.0333 0.2793 0.158 Uiso calc 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 0.0646(14) 0.0476(12) 0.0985(18) 0.0086(11) 0.0350(13) 0.0120(12) N2 0.0616(14) 0.0458(12) 0.0734(15) 0.0001(10) 0.0240(11) 0.0015(10) C3 0.0566(15) 0.0444(12) 0.0528(14) -0.0031(11) 0.0152(11) -0.0044(11) C4 0.0589(16) 0.0601(16) 0.0731(18) 0.0057(13) 0.0221(14) 0.0128(14) C5 0.0607(16) 0.0516(14) 0.0662(17) 0.0071(12) 0.0255(13) 0.0048(12) S11 0.0889(5) 0.0434(3) 0.0841(5) -0.0019(4) 0.0250(4) 0.0007(4) C12 0.0657(17) 0.0396(12) 0.0672(18) 0.0029(12) 0.0140(14) -0.0030(12) N13 0.0640(15) 0.0442(12) 0.0744(16) 0.0111(10) 0.0189(12) 0.0000(10) C14 0.0722(18) 0.0423(13) 0.0574(16) 0.0104(12) 0.0066(13) -0.0089(11) C15 0.089(2) 0.0418(14) 0.082(2) 0.0108(14) 0.0193(17) -0.0013(14) C141 0.0698(18) 0.0490(15) 0.0601(16) 0.0152(13) 0.0050(13) -0.0135(12) C142 0.085(2) 0.0637(18) 0.0719(19) 0.0242(15) 0.0232(17) -0.0024(15) C143 0.101(3) 0.091(3) 0.084(2) 0.020(2) 0.036(2) -0.008(2) C144 0.086(2) 0.096(3) 0.081(2) 0.022(2) 0.0222(19) -0.024(2) C145 0.081(2) 0.076(2) 0.091(3) 0.0353(19) 0.0053(19) -0.021(2) C146 0.083(2) 0.0587(17) 0.078(2) 0.0239(16) 0.0081(17) -0.0047(15) C31 0.0580(15) 0.0446(12) 0.0453(13) -0.0020(10) 0.0145(10) -0.0046(10) C32 0.0661(17) 0.0496(14) 0.0605(16) 0.0088(12) 0.0219(13) 0.0107(12) C33 0.0712(19) 0.0587(16) 0.0682(18) 0.0069(13) 0.0330(15) 0.0166(13) C34 0.0592(16) 0.0570(15) 0.0546(15) 0.0053(12) 0.0213(12) 0.0001(12) C35 0.0700(18) 0.0491(14) 0.0617(16) 0.0112(12) 0.0236(13) 0.0067(12) C36 0.0669(17) 0.0441(13) 0.0612(16) 0.0011(12) 0.0235(13) 0.0039(11) O34 0.0743(14) 0.0711(13) 0.0813(14) 0.0183(11) 0.0401(11) 0.0170(10) C37 0.086(2) 0.076(2) 0.114(3) 0.0243(18) 0.049(2) 0.025(2) C38 0.079(2) 0.075(2) 0.087(2) 0.0260(17) 0.0390(19) 0.0087(16) C39 0.086(3) 0.098(3) 0.105(3) 0.037(2) 0.047(2) 0.008(2) C51 0.0518(13) 0.0479(12) 0.0539(13) 0.0127(10) 0.0264(11) 0.0081(10) C52 0.0574(15) 0.0658(16) 0.0539(14) 0.0118(13) 0.0221(12) 0.0191(12) C53 0.0679(17) 0.0558(16) 0.0735(19) 0.0105(13) 0.0309(15) 0.0275(14) C54 0.0661(17) 0.0415(13) 0.079(2) 0.0066(12) 0.0284(15) 0.0074(12) C55 0.0788(19) 0.0509(14) 0.0501(14) 0.0075(13) 0.0199(13) 0.0026(12) C56 0.0750(18) 0.0475(14) 0.0550(15) 0.0093(12) 0.0313(13) 0.0121(11) O54 0.0909(17) 0.0512(12) 0.120(2) -0.0097(11) 0.0182(15) 0.0105(12) C57 0.094(3) 0.077(2) 0.115(3) -0.020(2) 0.013(2) -0.011(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' 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C12 N1 N2 . . 119.8(2) ? C12 N1 C5 . . 125.0(3) ? N2 N1 C5 . . 114.1(2) ? C3 N2 N1 . . 108.0(2) ? N2 C3 C31 . . 122.7(2) ? N2 C3 C4 . . 113.6(2) ? C31 C3 C4 . . 123.7(2) ? C3 C4 C5 . . 102.9(2) ? C3 C4 H4A . . 111.2 ? C5 C4 H4A . . 111.2 ? C3 C4 H4B . . 111.2 ? C5 C4 H4B . . 111.2 ? H4A C4 H4B . . 109.1 ? N1 C5 C51 . . 114.1(2) ? N1 C5 C4 . . 100.8(2) ? C51 C5 C4 . . 111.9(2) ? N1 C5 H5 . . 109.9 ? C51 C5 H5 . . 109.9 ? C4 C5 H5 . . 109.9 ? C15 S11 C12 . . 87.71(16) ? N13 C12 N1 . . 123.6(3) ? N13 C12 S11 . . 116.2(2) ? N1 C12 S11 . . 120.2(3) ? C12 N13 C14 . . 110.1(3) ? C15 C14 N13 . . 114.7(3) ? C15 C14 C141 . . 126.4(3) ? N13 C14 C141 . . 118.9(3) ? C14 C15 S11 . . 111.4(2) ? C14 C15 H15 . . 124.3 ? S11 C15 H15 . . 124.3 ? C142 C141 C146 . . 117.0(4) ? C142 C141 C14 . . 121.0(3) ? C146 C141 C14 . . 121.9(3) ? C143 C142 C141 . . 121.1(3) ? C143 C142 H142 . . 119.4 ? C141 C142 H142 . . 119.4 ? C144 C143 C142 . . 121.0(4) ? C144 C143 H143 . . 119.5 ? C142 C143 H143 . . 119.5 ? C145 C144 C143 . . 119.1(4) ? C145 C144 H144 . . 120.5 ? C143 C144 H144 . . 120.5 ? C144 C145 C146 . . 120.7(3) ? C144 C145 H145 . . 119.7 ? C146 C145 H145 . . 119.7 ? C145 C146 C141 . . 121.1(4) ? C145 C146 H146 . . 119.5 ? C141 C146 H146 . . 119.5 ? C36 C31 C32 . . 117.6(3) ? C36 C31 C3 . . 120.3(2) ? C32 C31 C3 . . 122.1(2) ? C33 C32 C31 . . 121.4(3) ? C33 C32 H32 . . 119.3 ? C31 C32 H32 . . 119.3 ? C32 C33 C34 . . 119.7(3) ? C32 C33 H33 . . 120.1 ? C34 C33 H33 . . 120.1 ? O34 C34 C35 . . 124.5(3) ? O34 C34 C33 . . 115.6(2) ? C35 C34 C33 . . 119.9(3) ? C34 C35 C36 . . 119.9(2) ? C34 C35 H35 . . 120.1 ? C36 C35 H35 . . 120.1 ? C35 C36 C31 . . 121.4(3) ? C35 C36 H36 . . 119.3 ? C31 C36 H36 . . 119.3 ? C34 O34 C37 . . 116.3(2) ? O34 C37 C38 . . 109.3(3) ? O34 C37 H37A . . 109.8 ? C38 C37 H37A . . 109.8 ? O34 C37 H37B . . 109.8 ? C38 C37 H37B . . 109.8 ? H37A C37 H37B . . 108.3 ? C39 C38 C37 . . 175.7(4) ? C38 C39 H39 . . 180.0 ? C56 C51 C52 . . 117.8(3) ? C56 C51 C5 . . 124.3(2) ? C52 C51 C5 . . 117.8(2) ? C53 C52 C51 . . 121.3(3) ? C53 C52 H52 . . 119.3 ? C51 C52 H52 . . 119.3 ? C52 C53 C54 . . 120.1(2) ? C52 C53 H53 . . 119.9 ? C54 C53 H53 . . 119.9 ? O54 C54 C55 . . 124.5(3) ? O54 C54 C53 . . 116.2(3) ? C55 C54 C53 . . 119.3(3) ? C54 C55 C56 . . 120.1(3) ? C54 C55 H155 . . 119.9 ? C56 C55 H155 . . 119.9 ? C51 C56 C55 . . 121.2(2) ? C51 C56 H56 . . 119.4 ? C55 C56 H56 . . 119.4 ? C54 O54 C57 . . 117.5(3) ? O54 C57 H57A . . 109.5 ? O54 C57 H57B . . 109.5 ? H57A C57 H57B . . 109.5 ? O54 C57 H57C . . 109.5 ? H57A C57 H57C . . 109.5 ? H57B C57 H57C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C12 . 1.363(4) ? N1 N2 . 1.383(3) ? N1 C5 . 1.468(4) ? N2 C3 . 1.289(4) ? C3 C31 . 1.455(4) ? C3 C4 . 1.505(4) ? C4 C5 . 1.543(4) ? C4 H4A . 0.9700 ? C4 H4B . 0.9700 ? C5 C51 . 1.513(4) ? C5 H5 . 0.9800 ? S11 C15 . 1.729(4) ? S11 C12 . 1.747(3) ? C12 N13 . 1.298(4) ? N13 C14 . 1.395(3) ? C14 C15 . 1.361(5) ? C14 C141 . 1.471(5) ? C15 H15 . 0.9300 ? C141 C142 . 1.388(5) ? C141 C146 . 1.397(4) ? C142 C143 . 1.379(5) ? C142 H142 . 0.9300 ? C143 C144 . 1.370(5) ? C143 H143 . 0.9300 ? C144 C145 . 1.365(6) ? C144 H144 . 0.9300 ? C145 C146 . 1.383(6) ? C145 H145 . 0.9300 ? C146 H146 . 0.9300 ? C31 C36 . 1.396(4) ? C31 C32 . 1.400(4) ? C32 C33 . 1.365(4) ? C32 H32 . 0.9300 ? C33 C34 . 1.401(4) ? C33 H33 . 0.9300 ? C34 O34 . 1.372(3) ? C34 C35 . 1.373(4) ? C35 C36 . 1.378(4) ? C35 H35 . 0.9300 ? C36 H36 . 0.9300 ? O34 C37 . 1.430(4) ? C37 C38 . 1.443(5) ? C37 H37A . 0.9700 ? C37 H37B . 0.9700 ? C38 C39 . 1.162(5) ? C39 H39 . 0.9300 ? C51 C56 . 1.375(4) ? C51 C52 . 1.393(4) ? C52 C53 . 1.367(4) ? C52 H52 . 0.9300 ? C53 C54 . 1.385(4) ? C53 H53 . 0.9300 ? C54 O54 . 1.371(4) ? C54 C55 . 1.374(4) ? C55 C56 . 1.384(4) ? C55 H155 . 0.9300 ? C56 H56 . 0.9300 ? O54 C57 . 1.412(5) ? C57 H57A . 0.9600 ? C57 H57B . 0.9600 ? C57 H57C . 0.9600 ? 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 C56 H56 N1 . 0.93 2.59 2.915(4) 101 no C142 H142 N13 . 0.93 2.53 2.864(5) 101 no C39 H39 Cg2 1_655 0.93 2.59 3.365(5) 141 no C56 H56 Cg1 4_454 0.93 2.91 3.688(3) 142 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C12 N1 N2 C3 . . . . 166.6(3) ? C5 N1 N2 C3 . . . . -2.0(3) ? N1 N2 C3 C31 . . . . 178.9(2) ? N1 N2 C3 C4 . . . . -3.5(3) ? N2 C3 C4 C5 . . . . 7.2(3) ? C31 C3 C4 C5 . . . . -175.2(2) ? C12 N1 C5 C51 . . . . 78.2(4) ? N2 N1 C5 C51 . . . . -113.9(3) ? C12 N1 C5 C4 . . . . -161.8(3) ? N2 N1 C5 C4 . . . . 6.1(3) ? C3 C4 C5 N1 . . . . -7.3(3) ? C3 C4 C5 C51 . . . . 114.4(2) ? N2 N1 C12 N13 . . . . -178.5(3) ? C5 N1 C12 N13 . . . . -11.2(5) ? N2 N1 C12 S11 . . . . 2.5(4) ? C5 N1 C12 S11 . . . . 169.8(2) ? C15 S11 C12 N13 . . . . -1.3(2) ? C15 S11 C12 N1 . . . . 177.9(3) ? N1 C12 N13 C14 . . . . -178.1(3) ? S11 C12 N13 C14 . . . . 1.0(3) ? C12 N13 C14 C15 . . . . -0.2(4) ? C12 N13 C14 C141 . . . . 178.7(2) ? N13 C14 C15 S11 . . . . -0.8(3) ? C141 C14 C15 S11 . . . . -179.5(2) ? C12 S11 C15 C14 . . . . 1.1(2) ? C15 C14 C141 C142 . . . . -174.7(3) ? N13 C14 C141 C142 . . . . 6.6(4) ? C15 C14 C141 C146 . . . . 6.3(5) ? N13 C14 C141 C146 . . . . -172.4(3) ? C146 C141 C142 C143 . . . . 1.1(5) ? C14 C141 C142 C143 . . . . -177.9(3) ? C141 C142 C143 C144 . . . . -0.8(5) ? C142 C143 C144 C145 . . . . -0.1(6) ? C143 C144 C145 C146 . . . . 0.8(6) ? C144 C145 C146 C141 . . . . -0.5(5) ? C142 C141 C146 C145 . . . . -0.4(5) ? C14 C141 C146 C145 . . . . 178.5(3) ? N2 C3 C31 C36 . . . . -172.2(2) ? C4 C3 C31 C36 . . . . 10.5(4) ? N2 C3 C31 C32 . . . . 9.5(4) ? C4 C3 C31 C32 . . . . -167.9(3) ? C36 C31 C32 C33 . . . . -0.4(4) ? C3 C31 C32 C33 . . . . 178.0(3) ? C31 C32 C33 C34 . . . . 0.8(4) ? C32 C33 C34 O34 . . . . -179.4(3) ? C32 C33 C34 C35 . . . . -0.1(4) ? O34 C34 C35 C36 . . . . 178.2(3) ? C33 C34 C35 C36 . . . . -1.0(4) ? C34 C35 C36 C31 . . . . 1.5(4) ? C32 C31 C36 C35 . . . . -0.7(4) ? C3 C31 C36 C35 . . . . -179.1(2) ? C35 C34 O34 C37 . . . . -0.6(4) ? C33 C34 O34 C37 . . . . 178.6(3) ? C34 O34 C37 C38 . . . . -174.0(3) ? N1 C5 C51 C56 . . . . 16.6(4) ? C4 C5 C51 C56 . . . . -97.0(3) ? N1 C5 C51 C52 . . . . -167.0(2) ? C4 C5 C51 C52 . . . . 79.4(3) ? C56 C51 C52 C53 . . . . -1.4(4) ? C5 C51 C52 C53 . . . . -178.0(3) ? C51 C52 C53 C54 . . . . -1.2(4) ? C52 C53 C54 O54 . . . . -176.3(3) ? C52 C53 C54 C55 . . . . 2.7(4) ? O54 C54 C55 C56 . . . . 177.2(3) ? C53 C54 C55 C56 . . . . -1.7(4) ? C52 C51 C56 C55 . . . . 2.5(4) ? C5 C51 C56 C55 . . . . 178.9(3) ? C54 C55 C56 C51 . . . . -1.0(4) ? C55 C54 O54 C57 . . . . -21.0(5) ? C53 C54 O54 C57 . . . . 157.9(3) ? _cod_database_fobs_code 2243914