#------------------------------------------------------------------------------ #$Date: 2025-04-05 13:38:05 +0200 (Sat, 05 Apr 2025) $ #$Revision: 299185 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023404.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_2023404 loop_ _publ_author_name 'Saekee, Amporn' 'Kuhakarn, Chutima' 'Chakarawet, Khetpakorn' 'Hongthong, Sakchai' _publ_section_title ; Synthesis and crystal structure of 5,10-dihy-droxy-9-meth-oxy-2,2-dimethyl-12-(2-methyl-but-3-en-2-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one. ; _journal_coeditor_code DX2063 _journal_issue 'Pt 3' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 219 _journal_page_last 223 _journal_paper_doi 10.1107/S2056989025001070 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C24 H24 O6' _chemical_formula_moiety 'C24 H24 O6' _chemical_formula_sum 'C24 H24 O6' _chemical_formula_weight 408.43 _chemical_name_common 'Garciosone F' _chemical_name_systematic 5,10-Dihydroxy-9-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 96.2090(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.6205(3) _cell_length_b 14.8160(4) _cell_length_c 12.7073(3) _cell_measurement_reflns_used 9895 _cell_measurement_temperature 101.00 _cell_measurement_theta_max 68.472 _cell_measurement_theta_min 4.600 _cell_volume 1987.81(9) _computing_cell_refinement ; SAINT V8.40B (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT V8.40B (Bruker, 2016) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2015 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 101.00 _diffrn_detector 'Bruker PHOTON III detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON III C7' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0422 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 32650 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.548 _diffrn_reflns_theta_min 4.187 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.1 _diffrn_source_power 0.55000000000000E-1 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.804 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.7032 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_density_diffrn 1.365 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.175 _exptl_crystal_size_mid 0.108 _exptl_crystal_size_min 0.059 _refine_diff_density_max 0.195 _refine_diff_density_min -0.245 _refine_ls_abs_structure_details ; Flack x determined using 3110 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.00(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 7256 _refine_ls_number_restraints 253 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0331 _refine_ls_R_factor_gt 0.0308 _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^)+(0.0448P)^2^+0.2292P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.0791 _reflns_number_gt 6891 _reflns_number_total 7256 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dx2063.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 2023404.cif.' _cod_database_code 2023404 _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 0.872 _shelx_estimated_absorpt_t_max 0.954 _shelx_hkl_file ; 1 0 0 1.80 0.30 2 0 0 70.59 2.50 3 0 0 7.60 1.10 4 0 0 12.70 1.50 5 0 0 9.90 1.50 6 0 0 287.07 8.20 6 0 0 295.27 8.30 6 0 0 280.27 8.10 6 0 0 280.37 8.00 6 0 0 290.67 8.00 6 0 0 286.37 9.80 7 0 0 3.10 0.60 7 0 0 2.70 0.50 7 0 0 3.30 0.70 7 0 0 3.40 0.60 7 0 0 2.40 0.60 7 0 0 4.10 0.70 8 0 0 17.90 1.20 8 0 0 18.40 1.20 8 0 0 19.00 1.30 8 0 0 15.40 2.50 8 0 0 18.20 1.20 8 0 0 18.10 1.40 8 0 0 17.70 1.40 9 0 0 21.70 1.40 9 0 0 23.10 1.60 9 0 0 20.10 1.50 9 0 0 21.30 1.40 9 0 0 22.20 1.50 9 0 0 23.40 1.40 9 0 0 25.30 5.30 10 0 0 0.70 1.70 10 0 0 0.50 0.60 10 0 0 -0.10 0.50 10 0 0 -0.10 0.40 10 0 0 0.50 0.50 10 0 0 -0.50 0.50 10 0 0 0.30 0.40 11 0 0 15.00 1.30 11 0 0 16.50 1.20 12 0 0 2.90 0.60 12 0 0 1.70 0.50 0 -1 0 -0.10 0.10 0 -1 0 0.20 0.10 0 -1 0 0.00 0.10 0 1 0 0.00 0.10 0 1 0 0.10 0.10 0 1 0 0.30 0.10 0 1 0 0.40 0.80 1 -1 0 12.30 0.50 1 -1 0 11.60 0.60 1 -1 0 12.00 1.70 1 -1 0 12.10 0.50 -1 -1 0 12.00 0.50 -1 -1 0 12.40 0.50 1 -1 0 12.40 0.70 1 -1 0 13.60 0.60 -1 -1 0 12.30 0.60 1 1 0 11.00 0.70 1 1 0 11.30 0.50 -1 1 0 12.30 0.60 -1 1 0 12.00 0.60 1 1 0 12.20 0.50 1 1 0 12.30 1.40 1 1 0 12.30 0.40 -1 1 0 11.70 0.50 2 -1 0 7.60 0.90 -2 -1 0 5.80 0.30 2 -1 0 6.30 1.30 -2 -1 0 5.50 0.40 -2 1 0 5.90 0.50 -2 1 0 5.80 0.50 2 1 0 6.10 0.80 -2 1 0 5.50 0.30 2 1 0 4.60 0.90 3 -1 0 2.70 0.70 3 -1 0 5.20 0.90 -3 -1 0 3.30 0.40 -3 1 0 3.10 0.40 -3 1 0 2.90 0.20 3 1 0 3.70 0.80 -3 1 0 3.20 0.20 -4 -1 0 19.80 0.60 4 -1 0 22.00 1.60 -4 1 0 20.70 0.80 4 1 0 18.50 1.60 -4 1 0 19.30 0.70 -5 -1 0 31.60 1.00 5 -1 0 32.20 2.20 -5 -1 0 31.20 1.00 5 1 0 31.90 2.30 -5 1 0 31.40 1.10 -5 1 0 29.90 1.10 6 -1 0 20.40 2.40 6 -1 0 19.70 1.10 6 -1 0 19.40 1.20 6 -1 0 19.80 1.10 6 -1 0 19.50 1.20 -6 -1 0 22.00 0.80 6 1 0 19.00 1.10 -6 1 0 19.00 0.80 6 1 0 18.60 2.30 6 1 0 19.20 1.20 6 1 0 20.20 1.30 6 1 0 18.60 1.10 7 -1 0 7.00 0.80 7 -1 0 6.30 0.70 7 -1 0 6.90 0.80 7 -1 0 8.00 1.00 7 -1 0 5.00 0.80 7 -1 0 6.70 1.80 7 1 0 5.10 0.80 7 1 0 7.20 0.90 7 1 0 7.10 0.80 7 1 0 5.70 0.90 7 1 0 5.10 0.70 7 1 0 7.10 0.90 8 -1 0 17.00 1.30 8 -1 0 20.70 2.90 8 -1 0 18.20 1.40 8 -1 0 17.90 1.20 8 -1 0 17.70 1.10 8 -1 0 14.90 1.20 8 1 0 15.60 1.30 8 1 0 16.70 1.10 8 1 0 19.40 1.30 8 1 0 17.40 1.20 8 1 0 12.70 2.30 8 1 0 16.70 1.30 8 1 0 18.10 1.20 9 -1 0 24.80 1.60 9 -1 0 25.50 1.60 9 -1 0 22.20 1.40 9 -1 0 18.10 3.40 9 -1 0 26.40 1.50 9 1 0 23.90 1.40 9 1 0 26.00 1.60 9 1 0 24.20 1.50 9 1 0 25.10 1.40 9 1 0 25.40 1.70 9 1 0 14.70 3.10 9 1 0 26.10 1.60 10 -1 0 123.69 7.20 10 -1 0 126.79 4.40 10 -1 0 123.59 4.50 10 -1 0 131.19 4.20 10 -1 0 129.39 4.20 10 1 0 131.69 4.60 10 1 0 128.29 4.30 10 1 0 131.19 4.40 10 1 0 134.29 7.30 10 1 0 129.89 4.20 11 -1 0 109.09 4.10 11 -1 0 106.39 3.80 11 -1 0 111.69 3.80 11 -1 0 111.79 3.60 11 1 0 105.59 3.60 11 1 0 100.69 4.10 11 1 0 110.79 3.90 12 -1 0 13.30 1.10 12 1 0 15.80 1.10 12 1 0 14.00 1.00 0 2 0 400.46 13.10 -1 -2 0 10.00 0.70 1 -2 0 9.80 0.70 -1 -2 0 10.80 0.80 1 -2 0 11.40 0.70 -1 -2 0 10.40 0.70 -1 2 0 9.60 0.70 1 2 0 10.40 0.70 -1 2 0 9.80 0.70 1 2 0 8.80 0.60 1 2 0 11.80 2.10 -1 2 0 10.20 0.70 2 -2 0 389.36 13.20 2 -2 0 386.66 10.40 2 2 0 397.66 12.70 -3 -2 0 23.90 1.00 3 -2 0 24.20 1.60 -3 -2 0 23.90 1.20 3 -2 0 32.50 3.60 -3 2 0 22.80 1.10 3 2 0 21.90 1.50 -3 2 0 24.80 1.20 -3 2 0 23.30 1.10 3 2 0 23.00 2.40 4 -2 0 36.10 2.20 4 -2 0 43.00 2.80 -4 -2 0 41.00 1.50 -4 -2 0 38.10 1.50 -4 2 0 39.70 1.50 4 2 0 42.70 2.30 -4 2 0 38.20 1.60 4 2 0 39.40 1.90 -5 -2 0 28.40 1.20 5 -2 0 26.80 2.10 5 2 0 25.80 2.10 -5 2 0 29.30 1.30 6 -2 0 80.89 2.90 6 -2 0 84.79 4.20 6 -2 0 77.89 2.90 -6 -2 0 82.59 2.70 6 -2 0 80.09 2.70 -6 2 0 85.09 2.70 6 2 0 82.99 2.70 6 2 0 84.29 4.00 6 2 0 74.19 3.60 6 2 0 79.09 2.70 6 2 0 79.99 4.10 7 -2 0 0.00 0.40 7 -2 0 0.70 0.60 7 -2 0 0.80 0.40 -7 -2 0 0.60 0.30 7 -2 0 0.30 0.50 7 -2 0 1.00 1.00 7 2 0 1.10 0.40 7 2 0 0.20 0.40 7 2 0 0.80 0.90 7 2 0 0.20 0.40 7 2 0 0.40 0.50 -7 2 0 0.50 0.30 8 -2 0 17.20 1.20 8 -2 0 16.00 1.30 8 -2 0 18.70 1.40 8 -2 0 15.50 2.70 8 -2 0 18.30 1.20 8 2 0 17.20 1.10 8 2 0 17.60 1.40 8 2 0 17.20 1.20 8 2 0 17.20 1.30 8 2 0 21.40 3.10 9 -2 0 19.90 1.50 9 -2 0 18.60 1.30 9 -2 0 22.00 1.60 9 -2 0 19.80 3.10 9 -2 0 20.50 1.30 9 2 0 19.50 1.50 9 2 0 19.00 3.00 9 2 0 19.40 1.40 9 2 0 16.60 1.30 9 2 0 21.30 1.30 10 -2 0 6.60 1.00 10 -2 0 6.10 0.90 10 -2 0 5.90 0.90 10 -2 0 6.60 0.90 10 2 0 5.20 0.90 10 2 0 7.30 1.10 10 2 0 4.20 0.70 10 2 0 5.50 0.80 11 -2 0 39.80 2.00 11 -2 0 46.50 2.30 11 -2 0 36.70 1.90 11 -2 0 37.40 1.70 11 2 0 41.50 2.10 11 2 0 38.90 1.80 11 2 0 39.00 1.90 12 -2 0 1.30 0.50 12 2 0 1.80 0.50 12 2 0 0.80 0.40 0 -3 0 0.10 0.30 0 -3 0 -0.20 0.30 0 3 0 1.30 1.90 0 3 0 -0.50 0.30 0 3 0 0.00 0.40 -1 3 0 917.41 29.00 1 3 0 980.50 28.70 -2 -3 0 30.70 1.60 -2 -3 0 32.00 1.50 2 -3 0 30.10 1.40 2 -3 0 40.70 5.50 2 -3 0 29.60 1.50 -2 -3 0 28.60 1.40 -2 3 0 31.40 1.60 2 3 0 31.40 1.20 2 3 0 34.40 4.00 -2 3 0 29.20 1.40 -2 3 0 27.90 1.50 2 3 0 30.80 1.30 -3 -3 0 202.18 6.00 -3 -3 0 200.58 6.20 3 -3 0 209.88 6.70 3 -3 0 220.98 10.20 -3 -3 0 210.38 6.10 -3 3 0 202.38 6.00 -3 3 0 202.08 6.20 -3 3 0 200.58 6.20 3 3 0 218.18 6.60 3 3 0 197.88 8.60 -4 -3 0 6.90 0.80 4 -3 0 5.50 3.00 4 -3 0 6.80 1.30 -4 3 0 7.10 0.80 4 3 0 3.60 1.60 4 3 0 5.40 1.10 5 -3 0 424.86 13.10 -5 -3 0 413.46 11.70 5 -3 0 421.36 12.10 -5 3 0 430.46 11.60 5 3 0 409.16 12.90 6 -3 0 434.76 12.50 6 -3 0 460.95 12.30 -6 -3 0 477.05 12.70 6 -3 0 474.15 14.50 6 -3 0 459.65 12.50 6 3 0 451.95 12.30 -6 3 0 457.75 12.60 6 3 0 444.16 14.30 6 3 0 451.65 12.50 6 3 0 428.36 12.50 6 3 0 460.75 12.30 7 -3 0 18.10 1.30 7 -3 0 19.00 1.20 7 -3 0 19.40 1.40 -7 -3 0 19.90 1.30 7 -3 0 19.20 1.20 7 -3 0 19.30 2.70 -7 3 0 20.30 1.20 7 3 0 19.00 1.40 7 3 0 19.00 1.20 7 3 0 18.90 1.20 7 3 0 20.30 1.30 7 3 0 18.80 2.70 8 -3 0 30.90 1.80 8 -3 0 31.80 1.80 8 -3 0 31.60 1.70 8 -3 0 34.90 1.60 8 -3 0 33.50 4.00 8 3 0 30.40 1.70 8 3 0 32.20 1.60 8 3 0 31.50 3.70 8 3 0 33.10 1.90 8 3 0 33.70 1.60 9 -3 0 46.30 2.30 9 -3 0 46.70 2.10 9 -3 0 45.60 2.30 9 -3 0 48.90 2.20 9 3 0 45.90 2.40 9 3 0 49.40 2.20 9 3 0 58.99 5.50 9 3 0 47.70 2.10 9 3 0 48.50 2.30 10 -3 0 24.10 1.50 10 -3 0 22.40 1.40 10 -3 0 24.00 1.60 10 -3 0 22.20 1.40 10 3 0 21.50 1.30 10 3 0 21.40 1.60 10 3 0 22.10 3.30 10 3 0 21.20 1.50 10 3 0 20.30 1.40 11 -3 0 56.29 2.90 11 -3 0 52.69 2.30 11 -3 0 48.90 2.60 11 3 0 54.59 2.40 11 3 0 54.59 2.20 11 3 0 63.39 3.40 12 -3 0 5.70 0.70 12 -3 0 6.60 0.90 12 3 0 7.30 0.80 12 3 0 6.00 0.80 12 3 0 4.90 0.70 0 4 0 563.24 20.30 1 -4 0 314.97 9.00 1 4 0 313.47 13.20 -1 4 0 293.07 13.80 2 -4 0 33.10 1.80 -2 -4 0 33.60 1.90 -2 -4 0 32.20 1.70 -2 -4 0 32.50 1.80 -2 4 0 34.20 1.70 -2 4 0 31.80 1.90 2 4 0 28.90 1.50 2 4 0 37.00 4.90 -2 4 0 33.30 1.80 -3 -4 0 310.07 9.20 -3 4 0 310.97 8.90 -3 4 0 309.17 9.10 3 4 0 304.57 9.40 3 4 0 301.17 12.60 -4 -4 0 17.70 1.30 4 4 0 16.10 1.90 -4 4 0 17.80 1.20 4 4 0 9.00 2.60 5 -4 0 22.30 5.00 5 -4 0 19.80 1.30 5 -4 0 22.50 1.40 5 -4 0 20.70 1.10 -5 -4 0 21.40 1.50 5 4 0 20.70 1.20 -5 4 0 23.60 1.40 5 4 0 20.90 1.10 5 4 0 21.90 1.10 5 4 0 20.30 2.30 5 4 0 25.50 3.30 6 -4 0 387.86 10.90 6 -4 0 397.86 10.60 -6 -4 0 393.76 11.40 6 -4 0 388.06 10.50 6 4 0 387.96 12.80 6 4 0 389.76 10.90 6 4 0 381.96 10.60 6 4 0 376.46 10.80 6 4 0 384.66 10.60 -6 4 0 383.06 11.20 7 -4 0 21.10 2.20 7 -4 0 26.10 1.30 7 -4 0 21.40 1.40 -7 -4 0 24.60 1.70 -7 4 0 22.00 1.50 7 4 0 23.60 1.40 7 4 0 26.10 1.70 7 4 0 24.10 3.00 7 4 0 24.20 2.00 7 4 0 26.00 2.00 8 -4 0 41.80 1.90 8 -4 0 40.40 2.10 8 -4 0 43.00 2.00 8 4 0 40.10 1.90 8 4 0 38.50 2.00 8 4 0 43.40 1.90 -8 4 0 43.10 2.50 8 4 0 40.90 2.20 8 4 0 41.80 4.30 9 -4 0 13.70 1.40 9 -4 0 13.30 1.20 9 -4 0 12.70 1.10 9 4 0 13.10 1.10 9 4 0 12.90 1.10 9 4 0 15.10 2.90 9 4 0 12.30 1.20 9 4 0 12.50 1.30 10 -4 0 7.40 0.90 10 -4 0 10.00 1.20 10 4 0 6.30 0.80 10 4 0 3.00 1.90 10 4 0 8.00 0.90 10 4 0 10.70 1.30 10 4 0 10.20 1.10 11 -4 0 6.30 0.80 11 -4 0 6.30 1.40 11 4 0 6.20 0.90 11 4 0 4.10 0.70 11 4 0 4.80 1.20 11 4 0 4.10 1.20 12 -4 0 0.50 0.50 12 -4 0 0.90 0.50 12 4 0 0.30 0.40 12 4 0 1.20 0.40 12 4 0 0.70 0.40 12 4 0 -0.10 0.30 0 -5 0 0.10 0.50 0 -5 0 0.30 0.60 0 5 0 0.60 3.30 0 5 0 0.40 0.40 0 5 0 0.00 0.40 1 5 0 1054.49 34.30 -1 5 0 1045.80 35.10 -2 -5 0 115.89 4.30 2 -5 0 120.59 4.40 2 -5 0 120.39 4.70 -2 -5 0 118.09 4.50 -2 5 0 113.69 4.30 2 5 0 116.19 8.20 -2 5 0 115.99 4.10 -2 5 0 106.89 3.30 2 5 0 113.79 4.00 -3 -5 0 20.60 1.70 -3 -5 0 19.40 1.50 -3 -5 0 19.30 0.90 -3 5 0 21.30 1.40 -3 5 0 21.60 1.00 3 5 0 13.90 3.70 3 5 0 22.40 1.70 -3 5 0 19.60 1.50 3 5 0 19.90 1.30 -4 -5 0 63.39 2.50 -4 -5 0 63.49 2.90 -4 5 0 62.79 2.10 4 5 0 59.99 3.20 -4 5 0 63.09 2.80 4 5 0 63.79 6.00 -5 -5 0 36.80 3.00 5 -5 0 31.20 1.60 5 -5 0 32.40 2.00 5 5 0 34.50 1.60 5 5 0 28.10 4.00 5 5 0 34.40 2.60 5 5 0 34.80 1.70 6 -5 0 4.60 0.80 -6 -5 0 4.90 1.00 6 -5 0 3.50 0.60 6 -5 0 1.00 2.70 6 -5 0 6.10 0.80 6 5 0 3.90 0.70 6 5 0 4.70 0.70 -6 5 0 4.50 0.90 6 5 0 5.00 0.70 6 5 0 4.10 0.70 7 -5 0 33.00 1.90 -7 -5 0 31.10 2.20 7 -5 0 33.10 1.70 7 5 0 35.10 1.70 7 5 0 32.90 1.80 -7 5 0 32.70 2.10 7 5 0 33.10 3.70 7 5 0 32.80 1.60 7 5 0 33.20 1.80 -8 -5 0 15.50 1.70 8 -5 0 14.40 1.10 8 -5 0 13.70 1.20 8 -5 0 12.90 1.30 -8 5 0 14.20 1.50 8 5 0 13.80 1.30 8 5 0 12.80 1.10 8 5 0 14.00 2.60 8 5 0 13.30 1.20 8 5 0 15.30 1.20 9 -5 0 8.30 1.10 9 -5 0 6.60 0.90 9 5 0 7.40 0.90 9 5 0 7.10 0.90 9 5 0 10.10 1.10 9 5 0 12.50 2.60 9 5 0 10.80 1.30 10 -5 0 1.90 0.60 10 -5 0 1.90 0.70 10 5 0 1.50 0.70 10 5 0 2.30 0.70 10 5 0 1.00 0.50 10 5 0 1.90 0.50 11 -5 0 3.30 0.80 11 -5 0 4.90 0.70 11 5 0 4.20 0.70 11 5 0 2.70 0.60 11 5 0 2.60 0.60 11 5 0 3.10 0.70 12 -5 0 4.20 0.60 12 -5 0 6.60 0.60 12 5 0 7.60 0.90 12 5 0 7.00 0.70 12 5 0 6.40 0.60 12 5 0 6.20 0.70 0 -6 0 104.29 3.30 0 -6 0 112.29 4.60 0 -6 0 115.69 4.50 0 6 0 104.69 3.20 0 6 0 114.59 4.20 0 6 0 112.09 4.40 0 6 0 130.69 10.30 -1 -6 0 49.50 1.80 1 -6 0 48.30 2.70 -1 -6 0 49.20 2.80 -1 -6 0 50.29 2.70 1 -6 0 50.79 2.70 -1 6 0 51.39 1.80 1 6 0 47.70 2.50 1 6 0 53.19 2.40 1 6 0 43.20 6.90 -1 6 0 52.19 2.70 -1 6 0 50.59 2.50 -2 -6 0 147.19 5.50 -2 -6 0 158.88 5.90 -2 -6 0 147.79 4.40 2 -6 0 156.18 5.60 2 6 0 149.49 5.20 -2 6 0 161.08 5.60 -2 6 0 152.98 5.30 2 6 0 153.28 10.40 -2 6 0 148.09 4.40 -3 -6 0 42.60 2.70 -3 -6 0 42.90 1.60 -3 -6 0 41.10 2.50 -3 6 0 45.10 2.40 3 6 0 46.50 2.20 -3 6 0 45.60 2.60 -3 6 0 44.90 1.60 3 6 0 43.00 6.40 4 -6 0 11.50 1.00 4 -6 0 12.20 1.00 -4 -6 0 9.60 1.40 4 -6 0 10.30 0.80 4 -6 0 11.30 1.00 4 6 0 13.40 4.20 4 6 0 11.90 0.90 -4 6 0 14.10 1.90 -4 6 0 10.30 1.30 -4 6 0 11.10 0.80 4 6 0 10.70 0.90 4 6 0 11.40 0.90 4 6 0 11.70 1.70 -5 -6 0 70.69 3.50 5 -6 0 65.29 2.60 5 -6 0 62.19 2.60 5 -6 0 66.49 2.40 5 6 0 62.59 2.40 -5 6 0 61.79 3.10 5 6 0 63.39 2.40 5 6 0 67.39 3.90 5 6 0 50.49 6.20 5 6 0 65.69 2.40 5 6 0 63.49 2.50 6 -6 0 2.10 0.60 -6 -6 0 1.80 0.80 6 -6 0 1.90 0.60 6 6 0 2.50 0.60 -6 6 0 1.10 0.60 -6 6 0 1.60 0.40 6 6 0 0.50 2.90 6 6 0 1.60 0.50 6 6 0 3.10 1.30 6 6 0 1.60 0.50 6 6 0 2.20 0.70 6 6 0 2.30 0.70 7 -6 0 14.50 1.10 7 -6 0 15.50 1.30 -7 -6 0 16.40 2.00 7 6 0 16.10 1.20 7 6 0 16.30 1.20 7 6 0 16.80 1.40 7 6 0 16.20 2.60 -7 6 0 18.10 2.20 -7 6 0 16.00 1.00 7 6 0 16.20 1.20 8 -6 0 26.40 1.80 -8 -6 0 24.80 2.40 8 -6 0 22.60 1.50 8 6 0 28.60 3.80 8 6 0 23.50 1.50 8 6 0 25.80 1.60 -8 6 0 23.80 2.00 8 6 0 27.10 1.80 8 6 0 26.80 1.60 9 -6 0 2.90 0.80 9 -6 0 2.60 0.60 9 6 0 4.30 1.90 9 6 0 3.20 0.70 9 6 0 4.70 0.80 9 6 0 4.10 0.80 9 6 0 4.10 0.70 10 -6 0 3.40 0.70 10 -6 0 3.80 0.70 10 6 0 6.00 0.90 10 6 0 4.20 0.70 10 6 0 6.00 0.80 10 6 0 4.40 0.80 11 -6 0 108.09 3.50 11 -6 0 109.89 3.70 11 6 0 108.09 3.60 11 6 0 107.09 3.50 11 6 0 112.29 3.70 11 6 0 107.29 3.50 12 6 0 8.30 0.70 0 -7 0 0.90 0.60 0 -7 0 -0.20 0.30 0 -7 0 -0.10 0.50 0 7 0 -0.20 0.30 0 7 0 -0.20 0.40 0 7 0 -3.00 5.60 0 7 0 0.00 0.50 -1 -7 0 394.26 12.30 1 -7 0 390.96 12.20 1 -7 0 390.96 12.40 -1 -7 0 412.36 12.60 -1 7 0 404.06 12.20 1 7 0 400.56 12.00 1 7 0 394.96 19.50 1 7 0 381.86 11.90 -1 7 0 386.66 11.80 2 -7 0 27.70 2.20 -2 -7 0 28.20 2.30 -2 -7 0 30.40 2.30 -2 -7 0 28.60 1.30 -2 7 0 30.60 1.30 2 7 0 30.70 2.00 -2 7 0 30.00 2.00 2 7 0 23.40 6.30 -2 7 0 30.30 2.20 3 -7 0 39.30 1.90 -3 -7 0 44.50 1.70 -3 -7 0 41.30 2.80 -3 -7 0 38.80 2.60 3 7 0 38.50 1.70 3 7 0 41.40 2.30 -3 7 0 41.50 1.60 -3 7 0 45.10 2.60 3 7 0 41.30 1.60 -3 7 0 43.00 2.70 3 7 0 37.50 6.80 4 -7 0 16.20 1.00 -4 -7 0 16.80 1.00 4 -7 0 16.60 1.20 4 -7 0 17.30 1.30 4 -7 0 15.70 1.10 -4 -7 0 15.20 1.90 -4 -7 0 15.80 1.00 -4 7 0 18.60 2.10 4 7 0 17.30 1.10 4 7 0 17.50 1.10 4 7 0 13.80 5.40 4 7 0 16.30 2.20 4 7 0 15.50 1.10 4 7 0 14.30 0.90 -4 7 0 15.20 0.90 -4 7 0 15.20 1.80 5 -7 0 15.00 1.30 5 -7 0 15.10 1.10 -5 -7 0 14.20 0.90 -5 -7 0 15.80 2.00 5 -7 0 14.10 1.10 5 -7 0 14.60 1.20 5 7 0 15.00 1.10 -5 7 0 16.00 1.90 5 7 0 11.80 4.40 5 7 0 14.60 1.10 5 7 0 14.70 0.90 5 7 0 14.70 1.10 -5 7 0 14.80 0.90 5 7 0 13.50 2.40 5 7 0 14.40 1.10 -6 -7 0 35.30 1.60 6 -7 0 37.30 1.70 -6 -7 0 37.40 2.80 6 -7 0 35.00 1.90 6 7 0 35.80 1.70 6 7 0 34.00 1.70 6 7 0 35.50 1.80 6 7 0 41.90 4.10 6 7 0 34.90 1.80 6 7 0 45.80 6.40 6 7 0 33.60 1.80 -6 7 0 37.50 1.60 -6 7 0 35.30 2.50 -7 -7 0 0.50 0.70 7 -7 0 0.40 0.50 7 -7 0 0.40 0.50 -7 -7 0 0.20 0.30 7 7 0 0.50 0.50 -7 7 0 0.50 0.60 7 7 0 -0.30 1.10 7 7 0 0.30 0.60 7 7 0 0.70 0.50 -7 7 0 0.50 0.30 7 7 0 0.30 0.40 -8 -7 0 1.80 1.10 -8 -7 0 2.10 0.50 8 -7 0 2.00 0.60 8 -7 0 1.70 0.70 -8 7 0 1.60 0.50 8 7 0 3.20 1.70 8 7 0 2.10 0.70 8 7 0 2.10 0.60 8 7 0 2.30 0.60 8 7 0 2.70 0.70 -8 7 0 3.60 1.30 9 -7 0 2.00 0.60 9 -7 0 0.80 0.60 9 7 0 3.70 0.90 9 7 0 2.50 0.60 -9 7 0 2.80 0.50 9 7 0 2.00 1.70 9 7 0 1.50 0.50 9 7 0 3.00 0.70 10 -7 0 0.30 0.50 10 -7 0 0.90 0.60 10 7 0 0.60 0.50 10 7 0 0.00 0.40 10 7 0 0.40 0.40 10 7 0 0.20 0.50 11 -7 0 6.60 0.70 11 -7 0 9.90 1.00 11 7 0 8.40 0.90 11 7 0 6.00 0.70 11 7 0 9.00 0.80 11 7 0 8.50 0.80 0 -8 0 638.04 18.00 0 -8 0 568.94 16.00 0 -8 0 622.54 18.20 0 -8 0 578.24 15.80 0 8 0 595.54 17.30 0 8 0 615.54 27.80 0 8 0 581.34 15.90 1 -8 0 54.79 3.40 -1 -8 0 45.70 1.90 1 -8 0 48.70 2.00 -1 -8 0 51.69 1.90 -1 -8 0 52.89 3.20 1 -8 0 45.80 2.10 -1 -8 0 48.90 3.20 -1 -8 0 49.80 2.10 1 8 0 43.30 2.70 -1 8 0 50.39 2.90 1 8 0 49.99 9.30 -1 8 0 50.89 1.80 1 8 0 48.70 1.90 1 8 0 47.20 1.90 -1 8 0 48.40 2.90 2 -8 0 42.60 1.90 -2 -8 0 42.50 1.80 2 -8 0 40.00 2.80 -2 -8 0 44.30 3.00 -2 -8 0 44.40 3.10 2 -8 0 47.30 2.10 2 -8 0 42.80 1.90 2 8 0 44.50 1.80 -2 8 0 41.40 2.60 -2 8 0 41.00 1.80 2 8 0 41.20 1.80 -2 8 0 42.40 2.80 2 8 0 41.40 2.60 2 8 0 25.40 7.20 -3 -8 0 40.30 3.00 3 -8 0 38.90 1.80 -3 -8 0 40.40 1.70 3 -8 0 38.90 1.80 -3 -8 0 39.30 2.80 3 -8 0 42.30 2.00 3 -8 0 39.80 1.90 3 -8 0 33.00 2.20 -3 -8 0 39.60 1.70 -3 8 0 41.20 1.70 3 8 0 40.60 1.80 3 8 0 39.70 2.30 3 8 0 35.90 7.70 -3 8 0 40.60 2.60 -3 8 0 38.70 1.70 3 8 0 39.70 2.40 -3 8 0 42.30 2.80 3 8 0 41.70 1.70 -4 -8 0 22.40 2.50 4 -8 0 18.80 1.30 -4 -8 0 21.30 1.20 4 -8 0 21.90 1.20 -4 -8 0 20.70 1.20 4 -8 0 20.30 1.40 4 -8 0 18.90 1.40 4 -8 0 21.00 1.40 4 8 0 19.10 1.20 -4 8 0 19.60 2.20 4 8 0 20.60 1.30 -4 8 0 20.80 1.20 4 8 0 20.10 1.10 4 8 0 31.20 6.80 4 8 0 19.60 1.20 4 8 0 19.60 1.20 -4 8 0 18.90 2.40 -5 -8 0 20.30 1.20 5 -8 0 19.80 1.30 -5 -8 0 21.20 1.20 5 -8 0 17.50 2.10 5 -8 0 20.40 1.40 -5 -8 0 18.70 2.40 5 -8 0 21.70 1.30 5 8 0 20.50 1.10 5 8 0 20.20 1.30 5 8 0 32.20 7.30 5 8 0 19.90 1.30 -5 8 0 21.00 2.30 -5 8 0 21.10 1.20 5 8 0 19.80 1.30 5 8 0 21.10 2.80 6 -8 0 62.49 2.60 -6 -8 0 57.99 2.30 -6 -8 0 64.79 4.00 6 -8 0 57.59 2.40 6 8 0 60.59 2.40 6 8 0 60.59 2.50 6 8 0 61.49 8.50 6 8 0 62.39 4.40 -6 8 0 58.59 3.50 6 8 0 57.99 2.50 6 8 0 58.89 2.40 -6 8 0 52.49 2.70 7 -8 0 22.20 1.40 7 -8 0 22.50 1.60 -7 -8 0 22.40 2.80 -7 -8 0 22.10 1.30 -7 8 0 21.70 1.30 7 8 0 23.00 1.60 7 8 0 21.20 1.40 7 8 0 23.10 3.30 7 8 0 22.70 1.50 7 8 0 20.30 1.40 7 8 0 21.80 1.40 -7 8 0 22.80 2.50 -8 -8 0 6.90 2.40 8 -8 0 5.80 0.90 8 -8 0 9.30 1.10 -8 -8 0 9.10 1.00 8 8 0 9.50 1.00 -8 8 0 8.10 2.00 8 8 0 10.10 1.10 8 8 0 7.50 0.90 8 8 0 7.40 1.00 8 8 0 10.50 2.50 -8 8 0 7.20 0.80 9 -8 0 5.90 0.80 9 -8 0 5.20 0.90 -9 -8 0 7.80 0.90 9 8 0 6.00 0.90 9 8 0 6.50 0.80 -9 8 0 6.50 0.80 9 8 0 3.60 0.70 9 8 0 5.20 0.80 10 -8 0 6.20 0.80 10 -8 0 6.00 0.80 -10 8 0 7.70 0.70 10 8 0 7.30 0.90 10 8 0 5.60 0.80 10 8 0 6.30 0.80 10 8 0 7.50 0.90 11 -8 0 86.89 3.00 11 -8 0 93.49 2.90 11 8 0 89.29 2.80 11 8 0 90.69 2.90 11 8 0 86.39 2.80 11 8 0 87.19 2.90 0 -9 0 0.20 0.40 0 -9 0 0.20 0.40 0 -9 0 -0.10 0.40 0 -9 0 0.60 0.90 0 9 0 0.50 0.40 0 9 0 -0.50 0.30 0 9 0 0.20 0.60 -1 -9 0 43.00 1.80 1 -9 0 43.00 3.20 -1 -9 0 41.50 1.90 -1 -9 0 39.00 3.00 -1 -9 0 42.10 1.80 1 -9 0 38.70 2.00 1 -9 0 40.20 1.90 1 -9 0 45.00 1.80 -1 -9 0 44.20 3.30 -1 9 0 41.30 1.90 -1 9 0 44.40 2.80 1 9 0 44.00 2.90 -1 9 0 45.20 1.70 1 9 0 55.89 10.60 1 9 0 43.50 1.80 1 9 0 42.40 1.90 -1 9 0 41.30 1.80 -1 9 0 43.20 3.00 -2 -9 0 2.70 0.70 -2 -9 0 2.40 0.60 -2 -9 0 2.30 0.50 2 -9 0 3.40 0.70 2 -9 0 3.50 1.20 -2 -9 0 2.50 1.00 2 -9 0 3.40 0.80 2 -9 0 3.10 0.70 2 -9 0 2.80 0.70 -2 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-5 9 0 106.09 5.20 5 9 0 109.49 3.70 5 9 0 108.19 3.70 5 9 0 118.59 12.40 6 -9 0 3.90 0.80 6 -9 0 4.40 0.80 -6 -9 0 5.20 1.50 6 -9 0 5.50 0.80 -6 -9 0 4.50 0.70 6 9 0 4.50 0.70 6 9 0 5.60 2.10 6 9 0 5.60 0.80 -6 9 0 5.70 0.80 6 9 0 4.20 0.80 -6 9 0 2.60 1.10 6 9 0 7.20 1.00 6 9 0 0.90 6.70 7 -9 0 17.30 1.30 -7 -9 0 16.50 1.20 7 -9 0 16.30 1.50 7 9 0 14.80 1.50 7 9 0 14.20 1.70 -7 9 0 15.70 1.10 7 9 0 19.20 1.40 7 9 0 13.60 2.70 7 9 0 14.60 1.30 8 -9 0 26.80 1.80 8 -9 0 22.60 1.50 8 9 0 25.00 1.50 8 9 0 23.70 1.40 8 9 0 25.20 1.50 8 9 0 21.00 3.20 -9 -9 0 10.40 0.90 9 -9 0 9.80 1.10 9 -9 0 9.70 1.10 9 9 0 9.90 1.00 9 9 0 9.40 1.00 -9 9 0 9.10 0.90 9 9 0 6.80 0.80 -10 -9 0 17.90 1.10 10 -9 0 17.30 1.20 10 -9 0 22.00 1.40 10 9 0 19.20 1.10 10 9 0 20.50 1.20 10 9 0 20.10 1.20 -10 9 0 17.90 1.00 11 9 0 14.40 0.90 11 9 0 13.10 0.90 0 -10 0 243.98 9.80 0 -10 0 255.37 7.30 0 -10 0 238.18 7.50 0 -10 0 251.67 7.50 0 10 0 252.97 9.30 0 10 0 258.67 7.40 0 10 0 253.27 7.30 1 -10 0 17.00 1.40 1 -10 0 19.30 2.70 -1 -10 0 18.70 2.60 -1 -10 0 18.00 1.20 -1 -10 0 17.90 1.30 1 -10 0 17.60 1.10 1 -10 0 18.10 1.30 -1 -10 0 17.20 2.70 -1 -10 0 17.20 1.20 -1 -10 0 15.30 1.40 1 10 0 19.10 2.40 1 10 0 22.50 9.90 -1 10 0 18.70 1.10 1 10 0 19.10 1.20 -1 10 0 18.20 1.20 -1 10 0 13.50 2.10 -1 10 0 15.90 1.20 1 10 0 16.90 1.20 -2 -10 0 28.00 3.30 -2 -10 0 28.10 1.60 -2 -10 0 27.80 1.50 -2 -10 0 30.50 3.40 -2 -10 0 29.00 1.50 2 -10 0 28.60 1.70 2 -10 0 27.50 1.70 2 -10 0 31.50 1.80 2 -10 0 25.20 1.40 2 10 0 26.00 1.40 2 10 0 28.50 1.50 -2 10 0 33.60 3.40 2 10 0 29.10 2.40 -2 10 0 29.60 1.50 2 10 0 23.20 9.20 2 10 0 26.90 1.50 -2 10 0 28.90 1.40 -2 10 0 25.00 2.80 -3 -10 0 27.70 2.30 -3 -10 0 27.00 1.70 -3 -10 0 21.20 3.10 3 -10 0 29.20 1.50 3 -10 0 28.80 1.70 -3 -10 0 29.50 1.60 3 -10 0 31.00 1.80 -3 -10 0 23.60 2.90 3 10 0 28.00 1.60 -3 10 0 28.10 1.50 3 10 0 31.30 1.50 -3 10 0 31.40 3.30 3 10 0 38.40 10.50 -3 10 0 27.60 1.50 3 10 0 27.80 1.50 -3 10 0 31.10 3.10 3 10 0 27.60 2.30 -4 -10 0 0.00 0.90 -4 -10 0 0.10 0.40 4 -10 0 1.40 0.60 -4 -10 0 1.30 0.60 4 -10 0 0.30 0.50 4 -10 0 1.50 0.70 4 -10 0 0.30 0.60 4 10 0 -0.70 7.20 4 10 0 0.90 0.50 -4 10 0 1.00 0.80 -4 10 0 1.50 1.00 4 10 0 1.90 1.20 4 10 0 1.00 0.50 4 10 0 0.70 0.40 4 10 0 1.00 0.50 -5 -10 0 754.82 20.50 5 -10 0 789.82 20.40 -5 -10 0 740.83 20.30 5 -10 0 748.83 20.60 5 -10 0 763.92 20.60 5 -10 0 775.32 20.30 5 10 0 754.92 20.10 5 10 0 746.33 32.80 5 10 0 749.62 20.40 5 10 0 784.22 20.40 5 10 0 748.93 20.40 5 10 0 767.82 20.50 5 10 0 746.43 23.70 -5 10 0 785.32 23.00 6 -10 0 12.70 1.30 6 -10 0 12.80 1.20 -6 -10 0 13.20 1.10 -6 -10 0 13.10 1.10 -6 -10 0 15.30 2.50 -6 -10 0 12.60 1.20 6 10 0 14.10 1.20 6 10 0 14.50 1.00 -6 10 0 12.90 2.10 6 10 0 16.20 3.00 6 10 0 13.40 1.30 6 10 0 7.20 8.40 -6 10 0 12.80 1.00 6 10 0 14.10 1.20 6 10 0 12.20 1.10 7 -10 0 19.30 1.50 -7 -10 0 19.10 1.30 7 -10 0 17.30 1.30 7 10 0 19.70 1.50 7 10 0 19.30 1.30 -7 10 0 20.20 1.30 7 10 0 18.20 1.30 7 10 0 18.50 1.30 7 10 0 20.10 3.20 8 -10 0 21.50 1.50 -8 -10 0 22.00 1.40 8 -10 0 22.00 1.40 -8 10 0 22.00 1.30 8 10 0 20.60 1.40 8 10 0 22.20 1.40 8 10 0 20.50 1.40 -9 -10 0 5.70 0.70 9 -10 0 5.60 0.80 9 -10 0 4.50 0.80 9 10 0 4.60 0.70 9 10 0 3.30 0.70 9 10 0 4.40 0.70 -9 10 0 4.30 0.70 -10 -10 0 1.20 0.60 10 -10 0 1.00 0.50 10 -10 0 1.50 0.50 -10 10 0 1.70 0.40 10 10 0 1.30 0.40 10 10 0 1.20 0.50 10 10 0 1.00 0.40 0 -11 0 0.00 0.40 0 -11 0 -1.10 0.80 0 -11 0 -0.50 0.40 0 11 0 -0.50 0.80 0 11 0 0.10 0.40 1 -11 0 35.30 1.70 -1 -11 0 38.10 4.20 1 -11 0 35.70 4.00 1 -11 0 33.20 2.00 -1 -11 0 40.40 2.40 -1 -11 0 35.60 1.80 1 -11 0 37.20 2.00 -1 -11 0 35.70 1.80 -1 -11 0 38.00 2.00 1 11 0 37.80 1.90 1 11 0 37.70 3.00 1 11 0 35.20 1.80 -1 11 0 36.90 1.80 -1 11 0 38.20 2.00 -1 11 0 39.00 3.80 -1 11 0 37.50 1.70 -2 -11 0 2.80 1.50 -2 -11 0 0.70 1.10 2 -11 0 1.60 0.60 -2 -11 0 2.10 0.70 -2 -11 0 1.60 0.60 2 -11 0 2.70 0.70 -2 -11 0 1.30 0.50 2 11 0 1.90 0.60 2 11 0 2.40 10.40 -2 11 0 0.90 0.50 2 11 0 2.80 0.60 -2 11 0 0.80 1.10 -2 11 0 2.30 0.60 2 11 0 2.00 1.00 -3 -11 0 13.40 1.10 -3 -11 0 14.30 1.30 -3 -11 0 10.90 2.50 -3 -11 0 15.30 1.20 3 -11 0 13.60 1.30 3 -11 0 14.40 1.20 3 -11 0 12.90 1.30 3 11 0 14.70 1.10 -3 11 0 14.20 1.10 3 11 0 14.60 1.10 3 11 0 13.60 1.10 3 11 0 18.40 2.70 3 11 0 25.70 10.80 3 11 0 11.90 1.80 3 11 0 14.40 1.20 -3 11 0 13.90 1.20 -3 11 0 12.50 2.30 4 -11 0 16.90 1.50 4 -11 0 20.20 1.60 -4 -11 0 17.70 1.30 4 -11 0 20.80 1.30 -4 -11 0 16.20 2.70 -4 -11 0 19.60 1.40 -4 -11 0 18.80 1.40 4 11 0 21.70 1.40 -4 11 0 19.20 1.30 4 11 0 24.30 3.10 4 11 0 20.80 1.40 -4 11 0 23.30 3.10 4 11 0 19.60 10.30 -4 11 0 16.50 2.40 4 11 0 19.20 1.30 4 11 0 18.40 1.20 -5 -11 0 119.09 6.70 -5 -11 0 122.59 4.10 5 -11 0 116.59 4.20 5 -11 0 118.79 4.00 5 -11 0 118.39 4.30 -5 -11 0 122.89 4.30 -5 -11 0 123.49 4.20 5 -11 0 118.29 4.10 5 11 0 124.79 4.00 5 11 0 120.89 3.90 -5 11 0 122.29 6.20 5 11 0 120.19 4.00 5 11 0 117.89 15.90 5 11 0 120.39 4.20 -5 11 0 119.89 4.10 5 11 0 123.09 6.70 5 11 0 121.19 4.10 6 -11 0 250.27 7.60 -6 -11 0 252.27 7.60 6 -11 0 246.98 7.30 -6 -11 0 244.58 7.40 -6 -11 0 253.47 7.60 6 11 0 259.87 7.50 6 11 0 251.27 7.40 6 11 0 249.58 7.60 6 11 0 268.87 19.20 6 11 0 244.58 10.60 6 11 0 250.37 7.00 -6 11 0 261.27 7.50 7 -11 0 5.50 0.80 7 -11 0 8.20 1.10 -7 -11 0 6.40 0.90 -7 -11 0 5.50 0.80 7 11 0 8.00 0.90 -7 11 0 8.30 1.00 7 11 0 5.80 0.90 7 11 0 7.20 1.00 7 11 0 6.70 0.90 8 -11 0 9.90 1.20 -8 -11 0 10.60 1.00 8 -11 0 10.20 1.00 -8 11 0 10.70 0.90 8 11 0 11.60 1.30 8 11 0 10.00 1.10 8 11 0 8.60 0.90 9 -11 0 9.90 0.90 -9 -11 0 8.20 0.90 9 -11 0 8.00 0.90 -9 11 0 6.90 0.70 9 11 0 8.60 0.80 9 11 0 7.50 0.80 9 11 0 5.90 0.70 10 -11 0 0.20 0.40 10 -11 0 0.70 0.40 10 11 0 0.40 0.30 10 11 0 0.50 0.30 10 11 0 0.30 0.30 0 -12 0 41.70 2.40 0 -12 0 41.10 4.40 0 -12 0 41.80 2.20 0 -12 0 40.80 2.00 0 12 0 39.40 2.00 0 12 0 42.70 3.50 0 12 0 45.20 2.10 -1 -12 0 9.50 1.40 -1 -12 0 5.60 1.90 -1 -12 0 5.00 0.90 -1 -12 0 7.00 0.90 1 -12 0 5.60 0.80 1 -12 0 7.10 1.20 1 -12 0 8.00 1.20 -1 12 0 9.50 2.10 -1 12 0 5.70 0.90 1 12 0 6.60 1.00 1 12 0 6.80 1.70 1 12 0 6.50 0.90 -1 12 0 5.90 0.90 -2 -12 0 19.40 1.30 2 -12 0 20.70 1.70 -2 -12 0 19.10 1.30 -2 -12 0 20.00 1.60 -2 -12 0 24.10 3.50 2 -12 0 17.60 1.50 -2 12 0 20.20 1.40 2 12 0 19.20 1.30 2 12 0 22.10 2.70 2 12 0 18.60 1.30 -2 12 0 20.80 2.90 2 12 0 29.30 14.80 -2 12 0 18.50 1.20 2 12 0 20.90 1.40 -3 -12 0 109.29 3.90 -3 -12 0 116.79 4.00 -3 -12 0 109.99 4.10 3 -12 0 113.59 4.20 -3 -12 0 126.19 10.30 3 -12 0 115.59 4.20 3 -12 0 107.79 3.70 3 12 0 114.09 4.00 3 12 0 124.99 18.50 -3 12 0 109.09 3.90 3 12 0 109.49 6.20 -3 12 0 95.89 6.70 3 12 0 112.89 3.90 -3 12 0 117.19 3.90 3 12 0 111.69 3.80 4 -12 0 1.00 0.80 -4 -12 0 1.10 0.60 -4 -12 0 1.30 0.60 4 -12 0 0.50 0.60 -4 -12 0 0.60 0.50 4 -12 0 1.10 0.70 -4 -12 0 2.30 1.90 4 12 0 3.20 0.70 -4 12 0 1.40 0.60 4 12 0 0.60 0.50 4 12 0 0.70 0.50 4 12 0 -0.60 1.20 4 12 0 0.80 0.60 4 12 0 14.20 12.50 -4 12 0 1.70 1.70 -4 12 0 1.20 1.10 5 -12 0 118.19 4.40 5 -12 0 129.99 4.30 -5 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7.20 1.00 8 4 -7 10.40 1.00 8 4 -7 6.90 0.80 8 4 -7 8.90 1.00 -8 4 7 9.80 1.10 -8 4 7 9.10 1.90 7 -4 -7 52.69 2.40 -7 -4 7 50.79 2.30 7 -4 -7 50.89 2.40 7 -4 -7 50.89 2.20 7 -4 -7 53.19 2.30 -7 -4 7 52.69 4.00 7 4 -7 52.89 2.30 7 4 -7 52.79 2.30 7 4 -7 51.69 2.20 -7 4 7 53.59 2.40 6 -4 -7 6.90 0.80 -6 -4 7 6.70 1.80 -6 -4 7 7.30 0.90 6 -4 -7 6.20 0.80 -6 -4 7 6.70 0.90 6 -4 -7 5.80 0.90 6 -4 -7 7.10 1.00 6 -4 -7 7.70 0.90 6 4 -7 5.40 0.80 6 4 -7 6.80 0.80 -6 4 7 5.30 0.80 6 4 -7 5.10 0.70 6 4 -7 7.90 0.90 -6 4 7 8.60 1.00 -6 4 7 5.20 1.40 5 -4 -7 55.79 2.20 -5 -4 7 52.39 3.90 -5 -4 7 55.29 3.00 5 -4 -7 52.99 2.40 -5 -4 7 52.89 2.30 5 -4 -7 55.99 2.30 5 -4 -7 55.59 2.20 -5 4 7 57.29 3.80 5 4 -7 56.69 2.20 -5 4 7 55.39 2.40 5 4 -7 55.59 2.20 5 4 -7 55.19 2.30 5 4 -7 57.39 2.30 4 -4 -7 17.90 1.10 4 -4 -7 12.10 1.80 4 -4 -7 18.00 1.20 -4 -4 7 17.90 1.20 4 -4 -7 19.20 1.30 -4 -4 7 16.80 1.20 -4 -4 7 20.80 2.70 4 4 -7 19.10 1.10 4 4 -7 19.80 2.10 -4 4 7 17.30 1.20 4 4 -7 18.80 1.20 -4 4 7 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2.00 3 -2 -10 38.70 2.00 -3 -2 10 40.60 2.00 3 -2 -10 35.30 3.60 -3 -2 10 38.30 1.90 -3 2 10 37.90 1.90 3 2 -10 39.90 1.90 -3 2 10 42.50 4.70 3 2 -10 41.80 2.00 3 2 -10 40.60 3.30 3 2 -10 36.20 1.90 -3 2 10 37.70 2.00 2 -2 -10 57.49 4.20 2 -2 -10 62.69 2.70 -2 -2 10 60.89 2.50 -2 -2 10 59.79 2.70 2 -2 -10 58.69 2.60 -2 2 10 59.39 4.60 2 2 -10 60.59 2.60 -2 2 10 63.09 2.50 2 2 -10 59.59 2.50 -2 2 10 62.89 2.80 2 2 -10 57.79 4.10 -1 -2 10 84.99 3.40 1 -2 -10 86.49 3.40 -1 -2 10 88.69 3.20 1 -2 -10 84.99 5.20 1 -2 -10 83.19 3.20 -1 2 10 85.99 3.40 -1 2 10 90.19 3.20 1 2 -10 86.99 3.30 1 2 -10 86.09 5.20 1 2 -10 88.09 3.20 -1 2 10 86.09 5.50 0 -2 10 6.80 0.80 0 -2 10 7.20 1.10 0 -2 -10 8.40 1.20 0 -2 -10 7.30 1.90 0 -2 -10 4.80 0.80 0 2 10 9.40 2.10 0 2 -10 7.10 1.80 0 2 -10 8.40 1.20 0 2 10 8.60 1.10 0 2 10 7.10 0.90 0 2 -10 6.90 0.90 -1 -2 -10 6.10 0.80 1 -2 10 8.80 14.50 -1 -2 -10 5.90 2.00 -1 -2 -10 8.80 1.10 1 -2 10 8.10 1.10 1 2 10 6.30 1.00 1 2 10 2.80 14.20 -1 2 -10 7.60 1.80 1 2 10 7.40 1.90 -1 2 -10 5.80 0.80 -1 2 -10 7.00 0.90 2 -2 10 30.30 13.90 -2 -2 -10 12.30 1.20 2 -2 10 13.80 1.10 -2 -2 -10 14.00 1.10 2 -2 10 13.40 2.30 2 -2 10 14.10 1.30 -2 -2 -10 9.70 2.20 2 2 10 15.10 1.50 -2 2 -10 12.00 2.40 2 2 10 14.10 2.20 -2 2 -10 13.80 1.10 -2 2 -10 12.60 1.10 2 2 10 -6.90 12.30 2 2 10 13.90 1.30 2 2 10 13.80 1.20 -3 -2 -10 73.49 5.30 3 -2 10 82.19 3.30 -3 -2 -10 79.29 3.00 3 -2 10 78.79 3.00 -3 -2 -10 85.59 3.20 3 -2 10 80.29 3.10 -3 -2 -10 68.59 5.00 3 -2 10 81.39 17.40 3 2 10 79.79 15.00 3 2 10 75.49 3.00 3 2 10 79.19 3.50 -3 2 -10 77.19 5.10 3 2 10 81.19 3.40 3 2 10 84.89 3.10 -3 2 -10 79.19 3.00 -4 -2 -10 105.89 3.80 4 -2 10 95.59 16.40 -4 -2 -10 92.59 5.90 4 -2 10 110.69 3.70 4 -2 10 107.09 4.20 4 -2 10 107.69 3.70 4 -2 10 109.09 4.20 -4 -2 -10 105.09 3.70 4 2 10 102.79 4.20 4 2 10 109.39 3.70 4 2 10 104.89 3.70 4 2 10 85.69 15.40 4 2 10 103.39 4.10 -4 2 -10 107.09 3.70 5 -2 10 28.80 1.70 5 -2 10 28.90 1.50 5 -2 10 37.80 14.10 -5 -2 -10 28.50 1.60 5 -2 10 28.40 2.00 5 2 10 28.40 1.40 5 2 10 29.90 1.90 5 2 10 23.50 13.20 5 2 10 28.00 1.90 5 2 10 28.80 1.70 6 -2 10 5.60 0.80 -6 -2 -10 5.70 0.80 6 -2 10 5.80 1.00 -6 -2 -10 8.90 1.00 -6 2 -10 5.90 0.80 6 2 10 6.20 1.00 -6 2 -10 7.20 0.90 6 2 10 7.20 1.00 6 2 10 5.80 0.90 7 -2 10 2.80 0.70 -7 -2 -10 2.20 0.60 7 -2 10 2.40 0.70 -7 2 -10 2.30 0.60 -7 2 -10 2.90 0.60 7 2 10 2.00 0.60 7 2 10 2.90 0.70 7 2 10 2.30 0.70 -8 -2 -10 19.80 1.10 8 -2 10 19.00 1.10 8 -2 10 19.70 1.20 8 2 10 19.40 1.10 -8 2 -10 18.60 1.10 8 2 10 20.00 1.20 8 2 10 18.60 1.20 -8 2 -10 18.30 1.10 10 -3 -10 0.00 0.40 -10 -3 10 0.30 0.50 10 -3 -10 0.30 0.40 10 3 -10 0.30 0.40 10 3 -10 0.40 0.40 9 -3 -10 5.20 0.70 -9 -3 10 6.20 1.00 9 -3 -10 5.50 0.70 -9 3 10 5.90 0.90 9 3 -10 5.90 0.80 9 3 -10 7.00 0.70 -8 -3 10 7.40 1.00 8 -3 -10 6.60 0.80 -8 -3 10 7.60 1.40 -8 3 10 6.40 0.90 8 3 -10 8.30 1.00 8 3 -10 8.70 1.40 7 -3 -10 68.79 2.70 7 -3 -10 69.09 2.60 -7 -3 10 77.09 3.10 7 -3 -10 74.99 2.90 -7 -3 10 71.29 2.80 7 -3 -10 74.09 2.70 -7 3 10 78.39 3.10 7 3 -10 75.59 2.90 7 3 -10 75.69 2.50 6 -3 -10 34.10 1.80 -6 -3 10 39.00 2.10 6 -3 -10 36.90 1.80 6 -3 -10 39.00 2.00 -6 -3 10 39.00 1.90 -6 3 10 39.30 1.90 6 3 -10 42.20 1.90 6 3 -10 38.20 1.90 -6 3 10 39.80 2.10 -5 -3 10 0.20 0.50 -5 -3 10 0.00 0.60 5 -3 -10 0.80 0.70 -5 3 10 0.00 0.60 -5 3 10 0.70 2.00 5 3 -10 0.70 0.70 -5 3 10 0.50 0.50 4 -3 -10 -0.20 1.10 4 -3 -10 0.10 0.50 4 -3 -10 0.00 0.60 -4 -3 10 0.40 0.50 4 -3 -10 0.20 0.50 -4 -3 10 0.00 0.40 -4 3 10 0.30 0.50 4 3 -10 -0.10 0.50 4 3 -10 0.90 0.60 -4 3 10 0.40 0.50 -4 3 10 0.40 1.20 4 3 -10 -0.10 1.70 -3 -3 10 3.30 0.70 3 -3 -10 3.90 0.70 -3 -3 10 3.30 0.80 3 -3 -10 1.80 0.70 3 -3 -10 2.80 1.40 3 -3 -10 2.70 0.80 -3 3 10 2.70 0.70 3 3 -10 3.50 0.80 3 3 -10 3.30 1.40 -3 3 10 3.10 1.60 -3 3 10 1.80 0.50 2 -3 -10 24.80 3.20 2 -3 -10 29.20 1.70 2 -3 -10 29.10 1.80 -2 -3 10 26.10 1.80 -2 -3 10 26.40 1.80 -2 -3 10 29.90 1.60 -2 3 10 29.50 1.60 2 3 -10 26.30 1.50 2 3 -10 28.20 1.70 -2 3 10 28.00 1.80 2 3 -10 36.40 3.70 -2 3 10 32.30 4.00 1 -3 -10 36.30 3.80 1 -3 -10 34.00 1.80 -1 -3 10 36.10 2.00 -1 -3 10 32.30 1.70 1 -3 -10 35.80 2.00 1 3 -10 32.80 3.60 1 3 -10 33.90 1.90 -1 3 10 34.20 1.90 -1 3 10 34.90 1.70 1 3 -10 33.10 1.70 -1 3 10 38.00 4.30 0 -3 10 1.50 0.70 0 -3 -10 1.00 0.60 0 -3 10 0.10 0.50 0 -3 -10 0.40 0.70 0 -3 -10 0.30 1.10 0 3 10 0.60 1.00 0 3 10 0.70 0.60 0 3 10 1.10 0.50 0 3 -10 0.40 0.90 0 3 -10 1.10 0.70 0 3 -10 1.10 0.50 -1 -3 -10 2.30 0.60 1 -3 10 1.90 0.80 -1 -3 -10 1.90 0.60 -1 -3 -10 0.20 1.00 -1 3 -10 3.10 1.30 -1 3 -10 2.40 0.60 1 3 10 2.50 0.80 1 3 10 22.20 15.20 1 3 10 0.90 1.20 -1 3 -10 1.70 0.60 -2 -3 -10 10.70 3.90 -2 -3 -10 18.60 1.40 2 -3 10 28.70 14.90 2 -3 10 18.80 1.50 -2 -3 -10 19.70 1.30 2 3 10 20.00 13.40 -2 3 -10 17.90 3.40 2 3 10 20.60 1.40 2 3 10 20.90 1.60 -2 3 -10 20.50 1.30 3 -3 10 17.80 1.30 -3 -3 -10 12.20 2.50 3 -3 10 26.20 13.90 3 -3 10 19.90 1.40 -3 -3 -10 20.50 1.40 -3 -3 -10 10.80 3.00 -3 -3 -10 19.70 1.40 -3 3 -10 20.30 3.00 3 3 10 19.80 1.60 3 3 10 18.80 1.40 -3 3 -10 20.40 1.30 3 3 10 20.10 1.40 -3 3 -10 16.80 2.70 3 3 10 18.10 14.20 3 3 10 20.00 1.70 -4 -3 -10 7.50 1.00 4 -3 10 30.30 13.70 -4 -3 -10 10.70 1.20 4 -3 10 6.50 0.90 4 -3 10 7.80 1.20 4 -3 10 10.10 1.10 -4 3 -10 7.60 0.90 4 3 10 7.40 0.90 4 3 10 4.50 12.50 4 3 10 10.10 1.30 4 3 10 10.50 1.10 4 3 10 12.00 1.50 -5 -3 -10 0.70 0.50 5 -3 10 1.00 0.50 -5 -3 -10 0.30 0.50 5 -3 10 -4.80 13.60 5 -3 10 0.60 0.60 5 -3 10 0.20 0.70 5 3 10 0.20 0.40 -5 3 -10 0.70 0.50 5 3 10 0.40 0.60 5 3 10 0.40 0.60 5 3 10 -20.00 12.90 5 3 10 0.80 0.60 6 -3 10 1.60 0.60 6 -3 10 1.20 0.60 -6 -3 -10 0.70 0.50 6 3 10 1.50 0.60 -6 3 -10 1.40 0.60 6 3 10 1.10 0.60 6 3 10 1.70 0.70 -7 -3 -10 1.90 0.50 7 -3 10 0.90 0.60 7 -3 10 1.50 0.50 7 3 10 1.10 0.60 -7 3 -10 1.60 0.60 7 3 10 0.50 0.50 -7 3 -10 0.80 0.40 7 3 10 1.50 0.60 8 -3 10 2.60 0.60 8 -3 10 2.20 0.50 -8 -3 -10 2.50 0.50 8 3 10 2.30 0.50 8 3 10 1.30 0.50 -8 3 -10 2.90 0.50 -8 3 -10 3.30 0.60 8 3 10 1.60 0.50 -10 -4 10 0.40 0.40 10 -4 -10 0.70 0.40 -10 4 10 0.20 0.30 10 4 -10 0.20 0.40 9 -4 -10 9.80 0.90 9 -4 -10 9.70 0.90 -9 -4 10 10.90 1.00 -9 4 10 11.10 1.00 9 4 -10 13.00 1.00 -8 -4 10 8.50 0.80 -8 -4 10 9.10 1.00 8 -4 -10 7.50 0.90 8 4 -10 7.90 0.90 -8 4 10 6.30 0.70 -8 4 10 10.10 1.10 7 -4 -10 34.40 1.60 -7 -4 10 37.50 2.00 -7 -4 10 35.60 1.80 7 -4 -10 33.80 1.70 7 -4 -10 33.50 1.90 7 4 -10 38.30 1.60 -7 4 10 36.10 1.90 7 4 -10 35.60 1.80 -7 4 10 36.50 1.70 -6 -4 10 16.00 1.20 6 -4 -10 16.30 1.30 -6 -4 10 16.00 1.40 6 -4 -10 13.10 1.10 6 -4 -10 15.00 1.30 6 -4 -10 14.20 1.30 6 4 -10 14.50 1.10 -6 4 10 15.00 1.30 -6 4 10 15.40 1.20 6 4 -10 14.40 1.30 5 -4 -10 4.10 0.90 -5 -4 10 3.60 0.80 -5 -4 10 2.40 0.60 5 -4 -10 3.50 0.70 -5 -4 10 4.10 1.80 5 -4 -10 4.20 0.80 -5 4 10 3.90 1.80 -5 4 10 2.90 0.70 5 4 -10 4.60 0.80 -5 4 10 2.80 0.60 5 4 -10 3.50 0.70 -4 -4 10 43.00 2.10 4 -4 -10 42.70 2.20 -4 -4 10 41.70 2.20 4 -4 -10 44.30 2.20 4 -4 -10 44.80 2.00 4 4 -10 45.00 2.10 -4 4 10 45.00 2.00 -4 4 10 43.30 2.20 4 4 -10 43.30 2.10 -4 4 10 41.50 4.70 3 -4 -10 4.10 2.10 -3 -4 10 4.10 0.80 3 -4 -10 4.40 0.90 -3 -4 10 3.50 0.70 3 -4 -10 3.50 0.80 3 4 -10 2.90 0.70 3 4 -10 2.70 1.60 -3 4 10 9.10 2.30 2 -4 -10 103.89 3.90 -2 -4 10 107.09 4.00 2 -4 -10 110.09 3.90 2 -4 -10 113.59 6.10 -2 -4 10 102.09 3.70 -2 4 10 104.99 6.40 2 4 -10 96.29 5.50 -2 4 10 106.39 3.70 2 4 -10 107.89 3.80 -2 4 10 106.09 3.90 1 -4 -10 31.00 3.60 1 -4 -10 31.90 2.00 1 -4 -10 31.30 1.80 -1 -4 10 31.60 1.70 -1 4 10 35.70 1.70 1 4 -10 32.90 1.70 1 4 -10 39.90 3.40 -1 4 10 27.70 3.50 -1 4 10 33.90 2.00 1 4 -10 34.60 1.90 0 -4 -10 16.10 1.50 0 -4 -10 22.30 3.30 0 -4 10 15.90 1.20 0 -4 10 17.30 1.50 0 -4 -10 16.50 1.30 0 4 10 17.30 1.20 0 4 -10 16.90 1.20 0 4 -10 15.10 1.30 0 4 10 14.70 1.50 0 4 10 15.40 2.80 0 4 -10 16.40 2.60 -1 -4 -10 8.90 1.00 -1 -4 -10 6.60 1.00 1 -4 10 6.30 1.00 -1 4 -10 9.00 1.00 1 4 10 7.20 1.00 -1 4 -10 5.50 0.80 2 -4 10 40.80 16.50 -2 -4 -10 35.50 1.80 2 -4 10 38.20 2.10 -2 -4 -10 38.30 2.00 -2 -4 -10 26.90 3.50 2 -4 10 39.60 2.00 2 4 10 37.10 2.00 -2 4 -10 34.00 3.90 2 4 10 32.20 3.30 2 4 10 17.10 14.10 -2 4 -10 36.50 1.80 3 -4 10 1.80 0.70 3 -4 10 29.60 14.60 -3 -4 -10 3.30 0.70 -3 -4 -10 0.20 1.70 3 4 10 3.10 13.20 -3 4 -10 2.40 0.60 3 4 10 2.70 1.10 -3 4 -10 0.80 1.30 3 4 10 1.70 0.70 4 -4 10 63.89 3.00 4 -4 10 65.29 2.60 -4 -4 -10 63.59 2.70 -4 -4 -10 63.19 2.60 4 -4 10 38.60 15.10 4 4 10 60.39 2.80 4 4 10 66.19 3.10 4 4 10 67.79 2.70 4 4 10 63.09 14.60 -4 4 -10 66.59 2.60 4 4 10 65.09 2.50 -5 -4 -10 6.60 0.90 5 -4 10 6.20 0.80 5 -4 10 8.40 1.00 5 -4 10 -1.90 14.90 5 -4 10 5.50 1.00 5 4 10 5.10 0.80 5 4 10 5.10 0.80 -5 4 -10 5.60 0.80 5 4 10 11.20 13.70 5 4 10 7.10 0.80 5 4 10 7.20 1.20 6 -4 10 0.80 0.70 -6 -4 -10 1.00 0.50 6 4 10 0.90 0.60 6 4 10 0.70 0.60 -6 4 -10 0.50 0.40 6 4 10 1.10 0.60 -7 -4 -10 7.70 1.00 7 -4 10 7.40 0.80 7 -4 10 5.00 0.80 7 4 10 6.80 0.90 -7 4 -10 7.80 0.90 7 4 10 4.90 0.80 -7 4 -10 5.30 0.80 8 -4 10 6.60 0.70 8 -4 10 6.40 0.60 -8 -4 -10 7.90 0.90 -8 4 -10 8.20 0.70 8 4 10 4.40 0.70 8 4 10 8.70 1.00 -8 4 -10 6.50 0.70 -9 -5 10 4.20 0.70 9 -5 -10 3.30 0.50 9 5 -10 3.30 0.60 -9 5 10 3.30 0.60 -8 -5 10 2.00 0.60 8 -5 -10 2.60 0.60 8 -5 -10 2.10 0.70 -8 -5 10 3.10 0.70 -8 5 10 1.70 0.50 -8 5 10 1.60 0.60 8 5 -10 2.10 0.60 7 -5 -10 75.69 3.00 -7 -5 10 72.39 2.80 7 -5 -10 73.49 2.90 -7 -5 10 78.19 3.10 7 -5 -10 77.99 2.70 7 -5 -10 75.19 2.70 -7 5 10 73.99 3.00 -7 5 10 74.79 2.80 7 5 -10 72.19 2.80 6 -5 -10 2.60 0.70 6 -5 -10 1.90 0.60 -6 -5 10 1.50 0.50 6 -5 -10 1.30 0.60 6 -5 -10 1.30 0.60 -6 -5 10 2.30 0.70 6 5 -10 2.00 0.60 6 5 -10 2.60 0.60 -6 5 10 2.80 0.70 -6 5 10 2.40 0.80 5 -5 -10 2.10 0.70 5 -5 -10 2.60 0.70 -5 -5 10 2.60 0.80 5 -5 -10 2.50 0.70 -5 -5 10 2.50 0.60 -5 5 10 1.50 0.60 -5 5 10 1.50 0.50 5 5 -10 1.50 0.60 5 5 -10 2.30 0.60 -4 -5 10 8.20 1.40 -4 -5 10 15.50 1.30 -4 5 10 13.50 2.90 -4 5 10 12.20 1.20 3 -5 -10 8.20 2.00 3 -5 -10 8.10 1.10 -3 -5 10 7.20 0.90 -3 -5 10 7.30 1.00 3 -5 -10 8.40 1.10 -3 5 10 9.60 2.40 3 5 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6 -14 4.60 0.90 -2 -6 14 0.90 0.50 2 -6 -14 0.30 0.70 2 -6 -14 -0.10 0.40 -2 6 14 -0.20 0.40 -2 6 14 0.50 0.50 2 6 -14 0.70 0.60 -1 -6 14 10.40 1.20 1 -6 -14 13.40 1.00 1 -6 -14 9.40 1.60 -1 6 14 13.10 1.10 -1 6 14 13.10 1.20 0 -6 -14 1.50 0.70 0 -6 14 1.00 0.50 0 -6 -14 2.10 0.60 0 -6 -14 0.60 0.40 0 6 14 2.40 0.60 0 6 -14 2.10 0.60 0 6 14 2.40 0.60 -1 -6 -14 54.99 2.00 1 -6 14 45.90 2.30 -1 -6 -14 55.59 1.80 1 6 14 63.39 2.60 -1 6 -14 52.19 1.80 -2 -7 14 7.90 0.80 2 -7 -14 9.10 0.80 2 -7 -14 9.30 1.00 -2 7 14 9.00 0.90 2 7 -14 9.90 0.90 -2 7 14 7.40 0.70 1 -7 -14 2.20 0.50 1 -7 -14 3.40 0.70 -1 -7 14 1.90 0.50 -1 7 14 1.60 0.50 1 7 -14 2.40 0.60 -1 7 14 2.10 0.50 0 -7 -14 3.80 0.50 0 -7 -14 4.00 1.00 0 -7 14 3.40 0.60 0 7 -14 5.00 0.80 0 7 14 4.40 0.60 4 0 -15 2.70 0.90 -3 0 15 3.30 0.40 3 0 -15 2.00 0.70 3 0 -15 1.90 0.50 -2 0 15 7.40 0.80 -2 0 15 6.50 0.80 2 0 -15 4.80 0.60 1 0 -15 4.10 0.70 -1 0 15 4.70 0.70 -1 0 15 3.50 0.70 0 0 15 37.90 2.00 0 0 15 37.50 1.60 0 0 -15 35.80 1.80 -1 0 -15 108.69 3.40 1 0 15 110.79 3.40 -3 -1 15 3.60 0.40 3 -1 -15 2.10 0.50 3 1 -15 3.20 0.80 -3 1 15 2.40 0.40 -2 -1 15 1.40 0.50 -2 -1 15 1.90 0.70 2 -1 -15 0.90 0.50 -2 1 15 1.20 0.60 2 1 -15 1.70 0.40 -2 1 15 1.90 0.50 1 -1 -15 0.50 0.60 1 -1 -15 1.20 0.60 -1 1 15 1.50 0.70 1 1 -15 0.90 0.40 1 1 -15 0.80 0.60 -1 1 15 0.70 0.50 0 -1 15 28.40 1.80 0 -1 -15 36.10 1.70 0 -1 -15 36.90 1.80 0 1 15 28.40 2.10 0 1 -15 32.50 1.50 0 1 15 36.80 1.60 0 1 -15 37.00 1.70 -1 -1 -15 20.10 1.10 1 -1 15 23.20 1.20 1 -1 15 18.40 1.10 -1 1 -15 20.20 1.10 1 1 15 18.70 1.10 1 1 15 20.20 1.10 -3 -2 15 2.20 0.40 3 -2 -15 2.50 0.50 3 -2 -15 3.10 0.60 3 2 -15 3.70 0.70 -3 2 15 2.80 0.40 2 -2 -15 5.80 0.90 -2 -2 15 5.60 0.70 2 -2 -15 6.60 0.80 -2 2 15 4.20 0.60 2 2 -15 5.60 0.90 -2 2 15 6.80 0.80 1 -2 -15 1.50 0.60 -1 -2 15 2.00 0.60 -1 2 15 1.80 0.60 1 2 -15 1.00 0.40 1 2 -15 1.30 0.60 -1 2 15 0.60 0.50 0 -2 15 27.20 1.50 0 -2 -15 29.10 1.50 0 -2 -15 36.30 1.60 0 -2 15 27.20 1.30 0 2 -15 30.30 1.30 0 2 -15 33.00 1.60 0 2 15 30.80 1.60 0 2 15 31.80 1.50 -2 -3 15 3.50 0.60 -2 -3 15 2.00 0.70 2 -3 -15 2.90 0.50 2 -3 -15 1.40 0.60 -2 3 15 3.40 0.60 2 3 -15 3.90 0.70 -2 3 15 2.50 0.60 1 -3 -15 1.20 0.40 1 -3 -15 0.00 0.50 -1 -3 15 0.90 0.50 -1 -3 15 1.50 0.40 1 3 -15 0.90 0.70 -1 3 15 0.60 0.40 -1 3 15 1.60 0.50 1 3 -15 2.00 0.60 0 -3 15 58.79 2.10 0 -3 -15 60.99 2.10 0 -3 15 53.09 2.10 0 3 15 60.59 2.10 0 3 -15 58.39 2.00 0 3 -15 63.99 2.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 87734 _shelx_res_file ; TITL as004_1_0m_a.res in P2(1) as004_1_0m.res created by SHELXL-2019/1 at 10:36:49 on 17-Jan-2025 REM Old TITL AS004_1_0m in P2(1) REM SHELXT solution in P2(1): R1 0.104, Rweak 0.013, Alpha 0.003 REM 0.486 for 9 systematic absences, Orientation as input REM Flack x = 0.099 ( 0.042 ) from 3204 Parsons' quotients REM Formula found by SHELXT: C48 O13 CELL 1.54178 10.6205 14.816 12.7073 90 96.209 90 ZERR 4 0.0003 0.0004 0.0003 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 96 96 24 EQIV $1 -X,-0.5+Y,1-Z RIGU_2 C21 > C22B L.S. 10 0 0 PLAN 5 SIZE 0.059 0.108 0.175 TEMP -172.15 CONF HTAB O15 O16 HTAB O19 O16_$1 BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -4 -1 6 OMIT -4 0 5 OMIT -4 1 6 REM REM REM WGHT 0.044800 0.229200 FVAR 0.34072 O1 3 0.489338 0.632542 0.889899 11.00000 0.01538 0.01399 = 0.01652 0.00014 -0.00426 0.00015 C2 1 0.561342 0.681428 0.976925 11.00000 0.01392 0.02079 = 0.01551 -0.00212 -0.00396 -0.00138 C3 1 0.596181 0.773803 0.940373 11.00000 0.01413 0.01762 = 0.02140 -0.00466 0.00084 -0.00307 AFIX 43 H3 2 0.672019 0.801826 0.970704 11.00000 -1.20000 AFIX 0 C4 1 0.521282 0.816291 0.865861 11.00000 0.01645 0.01510 = 0.02037 -0.00132 0.00286 -0.00219 AFIX 43 H4 2 0.539570 0.876651 0.847378 11.00000 -1.20000 AFIX 0 C4A 1 0.410867 0.770289 0.812345 11.00000 0.01653 0.01498 = 0.01471 -0.00129 0.00338 -0.00118 C5 1 0.321764 0.814680 0.743789 11.00000 0.01707 0.01261 = 0.01570 0.00100 0.00266 -0.00154 C6 1 0.131546 0.812535 0.612978 11.00000 0.01624 0.01598 = 0.01384 0.00091 0.00267 0.00016 C6A 1 0.032216 0.758293 0.557401 11.00000 0.01784 0.01358 = 0.01353 0.00083 0.00203 -0.00003 C7 1 -0.061969 0.794719 0.484013 11.00000 0.01994 0.01543 = 0.01663 0.00271 0.00067 0.00131 AFIX 43 H7 2 -0.063051 0.857719 0.470036 11.00000 -1.20000 AFIX 0 C8 1 -0.153097 0.739818 0.431925 11.00000 0.01741 0.01896 = 0.01658 0.00217 -0.00120 0.00389 AFIX 43 H8 2 -0.216283 0.764913 0.381753 11.00000 -1.20000 AFIX 0 C9 1 -0.152603 0.647081 0.452911 11.00000 0.01463 0.01900 = 0.01374 -0.00233 0.00058 -0.00027 C10 1 -0.060740 0.608895 0.526924 11.00000 0.01849 0.01239 = 0.01254 0.00027 0.00308 -0.00010 C10A 1 0.031252 0.665436 0.577925 11.00000 0.01494 0.01701 = 0.01025 0.00248 0.00083 0.00391 O11 3 0.119803 0.624039 0.647391 11.00000 0.01619 0.01185 = 0.01591 0.00235 -0.00440 -0.00063 C11A 1 0.216606 0.671691 0.701551 11.00000 0.01319 0.01498 = 0.01198 -0.00063 0.00135 -0.00013 C12 1 0.303345 0.623085 0.770208 11.00000 0.01756 0.01228 = 0.01272 0.00062 0.00334 -0.00024 C12A 1 0.399541 0.676210 0.825186 11.00000 0.01360 0.01559 = 0.01199 0.00028 0.00194 0.00086 C13 1 0.676263 0.622596 1.007037 11.00000 0.01749 0.02410 = 0.02066 0.00026 -0.00312 0.00087 AFIX 137 H13A 2 0.648844 0.563562 1.030848 11.00000 -1.50000 H13B 2 0.731042 0.651523 1.064320 11.00000 -1.50000 H13C 2 0.723247 0.614643 0.945423 11.00000 -1.50000 AFIX 0 C14 1 0.478554 0.689630 1.068090 11.00000 0.02076 0.02470 = 0.01892 -0.00012 0.00031 -0.00002 AFIX 137 H14A 2 0.399911 0.721312 1.043275 11.00000 -1.50000 H14B 2 0.524359 0.723596 1.126368 11.00000 -1.50000 H14C 2 0.458469 0.629226 1.092904 11.00000 -1.50000 AFIX 0 O15 3 0.333549 0.904683 0.732178 11.00000 0.02239 0.01191 = 0.02289 0.00385 -0.00561 -0.00217 AFIX 147 H15 2 0.275792 0.923517 0.687151 11.00000 -1.50000 AFIX 0 O16 3 0.140170 0.895879 0.597629 11.00000 0.02481 0.01268 = 0.02290 0.00462 -0.00391 -0.00068 O17 3 -0.237895 0.586733 0.405916 11.00000 0.01945 0.01719 = 0.01996 -0.00051 -0.00743 -0.00023 C18 1 -0.330504 0.619996 0.324498 11.00000 0.01914 0.02286 = 0.02117 -0.00224 -0.00714 0.00208 AFIX 137 H18A 2 -0.287542 0.645740 0.266961 11.00000 -1.50000 H18B 2 -0.381849 0.666699 0.353953 11.00000 -1.50000 H18C 2 -0.385346 0.570258 0.296996 11.00000 -1.50000 AFIX 0 O19 3 -0.057382 0.519963 0.551717 11.00000 0.01989 0.01246 = 0.01723 -0.00031 -0.00481 -0.00086 AFIX 147 H19 2 -0.098952 0.490660 0.503133 11.00000 -1.50000 AFIX 0 C5A 1 0.222221 0.765958 0.686750 11.00000 0.01627 0.01469 = 0.01422 0.00147 0.00294 0.00022 C20 1 0.302209 0.519773 0.791839 11.00000 0.01662 0.01153 = 0.01759 0.00231 -0.00188 0.00055 C21 1 0.424149 0.479355 0.760072 11.00000 0.02626 0.01540 = 0.02142 0.00021 0.00568 -0.00044 AFIX 43 H21 2 0.445444 0.494286 0.691477 11.00000 -1.20000 AFIX 0 C22 1 0.503462 0.425865 0.817402 11.00000 0.02478 0.02436 = 0.03267 0.00196 0.00622 0.00772 H22A 2 0.577085 0.403660 0.789813 11.00000 0.03577 H22B 2 0.494810 0.412863 0.889598 11.00000 0.04447 C23 1 0.286152 0.503283 0.909336 11.00000 0.01700 0.01570 = 0.02080 0.00428 0.00203 0.00141 AFIX 137 H23A 2 0.279587 0.438304 0.922085 11.00000 -1.50000 H23B 2 0.209051 0.533413 0.927059 11.00000 -1.50000 H23C 2 0.359603 0.527643 0.953612 11.00000 -1.50000 AFIX 0 C24 1 0.195712 0.466142 0.727201 11.00000 0.02875 0.01191 = 0.02821 0.00428 -0.00933 -0.00278 AFIX 137 H24A 2 0.202985 0.473601 0.651468 11.00000 -1.50000 H24B 2 0.113204 0.488743 0.743273 11.00000 -1.50000 H24C 2 0.203356 0.402044 0.745839 11.00000 -1.50000 AFIX 0 RESI 2 O1 3 -0.008361 0.375601 0.130709 11.00000 0.01750 0.01802 = 0.02074 0.00063 -0.00621 0.00112 C2 1 -0.069769 0.335525 0.032725 11.00000 0.01539 0.02316 = 0.01743 0.00222 -0.00361 -0.00222 C3 1 -0.096624 0.237531 0.050031 11.00000 0.01462 0.02449 = 0.02150 -0.00083 -0.00233 -0.00586 AFIX 43 H3 2 -0.168920 0.209760 0.012961 11.00000 -1.20000 AFIX 0 C4 1 -0.018946 0.189923 0.117311 11.00000 0.01679 0.01759 = 0.02173 0.00060 0.00104 -0.00389 AFIX 43 H4 2 -0.031187 0.126751 0.123982 11.00000 -1.20000 AFIX 0 C4A 1 0.085299 0.234553 0.181079 11.00000 0.01495 0.01917 = 0.01454 -0.00022 0.00199 -0.00374 C5 1 0.177830 0.185633 0.242071 11.00000 0.01805 0.01357 = 0.01574 0.00140 0.00339 -0.00236 C5A 1 0.272051 0.230929 0.308986 11.00000 0.01648 0.01566 = 0.01345 0.00061 0.00192 -0.00082 C6 1 0.368552 0.181127 0.373280 11.00000 0.01753 0.01407 = 0.01357 0.00064 0.00387 -0.00007 C6A 1 0.463352 0.233431 0.437767 11.00000 0.01675 0.01608 = 0.01385 0.00074 0.00266 0.00110 C7 1 0.564191 0.194586 0.502170 11.00000 0.01832 0.01393 = 0.01872 0.00245 0.00024 0.00125 AFIX 43 H7 2 0.573853 0.130840 0.503783 11.00000 -1.20000 AFIX 0 C8 1 0.649563 0.247955 0.563244 11.00000 0.01660 0.01766 = 0.01857 0.00310 -0.00216 0.00335 AFIX 43 H8 2 0.717202 0.220815 0.607165 11.00000 -1.20000 AFIX 0 C9 1 0.637058 0.342191 0.560863 11.00000 0.01530 0.01905 = 0.01520 -0.00158 0.00052 -0.00249 C10 1 0.538051 0.383044 0.496222 11.00000 0.01799 0.01237 = 0.01427 0.00090 0.00184 0.00064 C10A 1 0.452640 0.327571 0.436113 11.00000 0.01499 0.01547 = 0.01218 0.00200 0.00104 0.00213 O11 3 0.357924 0.372106 0.375745 11.00000 0.01627 0.01257 = 0.01615 -0.00016 -0.00438 0.00044 C11A 1 0.267210 0.326190 0.312876 11.00000 0.01570 0.01390 = 0.01486 -0.00091 0.00042 -0.00219 C12 1 0.175372 0.379603 0.254603 11.00000 0.01666 0.01334 = 0.02117 0.00031 -0.00201 0.00103 C12A 1 0.086675 0.329588 0.187768 11.00000 0.01434 0.01777 = 0.01603 0.00277 -0.00025 0.00227 C13 1 0.019255 0.346141 -0.053543 11.00000 0.01852 0.02972 = 0.02413 0.00552 -0.00072 -0.00114 AFIX 137 H13A 2 0.035750 0.410378 -0.064317 11.00000 -1.50000 H13B 2 -0.020293 0.319796 -0.119763 11.00000 -1.50000 H13C 2 0.099284 0.315045 -0.031762 11.00000 -1.50000 AFIX 0 C14 1 -0.188692 0.391842 0.008102 11.00000 0.01748 0.02807 = 0.02272 0.00504 -0.00296 0.00179 AFIX 137 H14A 2 -0.242199 0.385921 0.065903 11.00000 -1.50000 H14B 2 -0.235384 0.370661 -0.058027 11.00000 -1.50000 H14C 2 -0.165275 0.455306 0.000533 11.00000 -1.50000 AFIX 0 O15 3 0.175219 0.094984 0.236107 11.00000 0.02176 0.01196 = 0.02124 0.00137 -0.00423 -0.00088 AFIX 147 H15 2 0.235733 0.073547 0.276462 11.00000 -1.50000 AFIX 0 O16 3 0.368690 0.096407 0.373262 11.00000 0.02272 0.01177 = 0.01991 0.00181 -0.00293 0.00067 O17 3 0.714484 0.401313 0.617834 11.00000 0.01834 0.01522 = 0.01984 -0.00079 -0.00725 0.00034 C18 1 0.816522 0.365170 0.688434 11.00000 0.01701 0.02108 = 0.02068 0.00055 -0.00665 0.00100 AFIX 137 H18A 2 0.873047 0.330205 0.647938 11.00000 -1.50000 H18B 2 0.782263 0.325871 0.740454 11.00000 -1.50000 H18C 2 0.864000 0.414731 0.725168 11.00000 -1.50000 AFIX 0 O19 3 0.521160 0.473407 0.488921 11.00000 0.02363 0.01127 = 0.02193 -0.00147 -0.00826 0.00027 AFIX 147 H19 2 0.570615 0.499177 0.535563 11.00000 -1.50000 AFIX 0 C20 1 0.175771 0.484023 0.266005 11.00000 0.02108 0.01142 = 0.02808 -0.00042 -0.00677 0.00102 PART 1 C21 1 0.090612 0.532927 0.175118 10.50000 0.02069 0.01047 = 0.01833 0.00420 0.00036 -0.00297 AFIX 43 H21 2 0.101463 0.518775 0.103741 10.50000 -1.20000 AFIX 0 PART 2 C21B 1 0.042270 0.524428 0.232915 10.50000 0.02226 0.01889 = 0.03750 -0.00248 -0.00825 0.00190 AFIX 43 H21B 2 -0.028598 0.496895 0.259544 10.50000 -1.20000 AFIX 0 PART 1 C22 1 0.003893 0.593383 0.194198 10.50000 0.02784 0.02671 = 0.03537 -0.00144 -0.00334 0.01153 AFIX 93 H22A 2 -0.008289 0.608386 0.265074 10.50000 -1.20000 H22B 2 -0.046065 0.621701 0.136995 10.50000 -1.20000 AFIX 0 PART 2 C22B 1 0.022420 0.593575 0.171027 10.50000 0.04604 0.02219 = 0.05899 0.00593 -0.02724 0.00443 AFIX 93 H22C 2 0.091559 0.622425 0.143254 10.50000 -1.20000 H22D 2 -0.061284 0.615457 0.153394 10.50000 -1.20000 AFIX 0 PART 0 C23 1 0.169402 0.510987 0.381184 11.00000 0.05617 0.01546 = 0.04559 -0.00152 0.03185 0.00252 AFIX 137 H23A 2 0.095065 0.483015 0.407163 11.00000 -1.50000 H23B 2 0.162826 0.576792 0.386166 11.00000 -1.50000 H23C 2 0.246221 0.490474 0.424207 11.00000 -1.50000 AFIX 0 C24 1 0.296516 0.523329 0.228549 11.00000 0.06486 0.01372 = 0.03940 0.00237 0.03151 -0.00231 AFIX 137 H24A 2 0.370556 0.499658 0.272679 11.00000 -1.50000 H24B 2 0.294861 0.589264 0.234377 11.00000 -1.50000 H24C 2 0.301451 0.506234 0.154607 11.00000 -1.50000 AFIX 0 HKLF 4 REM as004_1_0m_a.res in P2(1) REM wR2 = 0.0791, GooF = S = 1.059, Restrained GooF = 1.041 for all data REM R1 = 0.0308 for 6891 Fo > 4sig(Fo) and 0.0331 for all 7256 data REM 581 parameters refined using 253 restraints END WGHT 0.0448 0.2294 REM Highest difference peak 0.195, deepest hole -0.245, 1-sigma level 0.050 Q1 1 0.5685 0.7289 0.9635 11.00000 0.05 0.20 Q2 1 0.1579 0.2132 0.1778 11.00000 0.05 0.18 Q3 1 0.1631 0.4740 0.4398 11.00000 0.05 0.17 Q4 1 -0.0769 0.2844 0.0361 11.00000 0.05 0.17 Q5 1 0.3401 0.7927 0.8142 11.00000 0.05 0.17 ; _shelx_res_checksum 71361 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.48934(14) 0.63254(10) 0.88990(12) 0.0157(3) Uani d 1 . . C C2 0.56134(19) 0.68143(15) 0.97693(17) 0.0171(4) Uani d 1 . . C C3 0.5962(2) 0.77380(14) 0.94037(18) 0.0178(4) Uani d 1 . . H H3 0.672019 0.801826 0.970704 0.021 Uiso calc 1 . . C C4 0.5213(2) 0.81629(15) 0.86586(17) 0.0172(4) Uani d 1 . . H H4 0.539570 0.876651 0.847378 0.021 Uiso calc 1 . . C C4A 0.4109(2) 0.77029(14) 0.81235(17) 0.0153(4) Uani d 1 . . C C5 0.3218(2) 0.81468(14) 0.74379(16) 0.0151(4) Uani d 1 . . C C6 0.13155(19) 0.81253(14) 0.61298(16) 0.0153(4) Uani d 1 . . C C6A 0.03222(19) 0.75829(14) 0.55740(17) 0.0150(4) Uani d 1 . . C C7 -0.0620(2) 0.79472(15) 0.48401(16) 0.0174(4) Uani d 1 . . H H7 -0.063051 0.857719 0.470036 0.021 Uiso calc 1 . . C C8 -0.1531(2) 0.73982(15) 0.43193(17) 0.0179(4) Uani d 1 . . H H8 -0.216283 0.764913 0.381753 0.021 Uiso calc 1 . . C C9 -0.15260(19) 0.64708(14) 0.45291(16) 0.0159(4) Uani d 1 . . C C10 -0.0607(2) 0.60890(14) 0.52692(16) 0.0144(4) Uani d 1 . . C C10A 0.03125(19) 0.66544(14) 0.57792(16) 0.0141(4) Uani d 1 . . O O11 0.11980(13) 0.62404(9) 0.64739(12) 0.0151(3) Uani d 1 . . C C11A 0.21661(18) 0.67169(14) 0.70155(16) 0.0134(4) Uani d 1 . . C C12 0.30334(19) 0.62308(14) 0.77021(16) 0.0141(4) Uani d 1 . . C C12A 0.39954(19) 0.67621(14) 0.82519(16) 0.0137(4) Uani d 1 . . C C13 0.6763(2) 0.62260(16) 1.00704(18) 0.0211(5) Uani d 1 . . H H13A 0.648844 0.563562 1.030848 0.032 Uiso calc 1 . . H H13B 0.731042 0.651523 1.064320 0.032 Uiso calc 1 . . H H13C 0.723247 0.614643 0.945423 0.032 Uiso calc 1 . . C C14 0.4786(2) 0.68963(16) 1.06809(17) 0.0216(5) Uani d 1 . . H H14A 0.399911 0.721312 1.043275 0.032 Uiso calc 1 . . H H14B 0.524359 0.723596 1.126368 0.032 Uiso calc 1 . . H H14C 0.458469 0.629226 1.092904 0.032 Uiso calc 1 . . O O15 0.33355(14) 0.90468(10) 0.73218(12) 0.0197(3) Uani d 1 . . H H15 0.275792 0.923517 0.687151 0.029 Uiso calc 1 . . O O16 0.14017(14) 0.89588(10) 0.59763(12) 0.0206(3) Uani d 1 . . O O17 -0.23789(14) 0.58673(10) 0.40592(12) 0.0196(3) Uani d 1 . . C C18 -0.3305(2) 0.62000(16) 0.32450(18) 0.0217(5) Uani d 1 . . H H18A -0.287542 0.645740 0.266961 0.033 Uiso calc 1 . . H H18B -0.381849 0.666699 0.353953 0.033 Uiso calc 1 . . H H18C -0.385346 0.570258 0.296996 0.033 Uiso calc 1 . . O O19 -0.05738(13) 0.51996(10) 0.55172(11) 0.0170(3) Uani d 1 . . H H19 -0.098952 0.490660 0.503133 0.026 Uiso calc 1 . . C C5A 0.2222(2) 0.76596(15) 0.68675(17) 0.0150(4) Uani d 1 . . C C20 0.30221(18) 0.51977(14) 0.79184(16) 0.0155(4) Uani d 1 . . C C21 0.4241(2) 0.47936(15) 0.76007(18) 0.0208(4) Uani d 1 . . H H21 0.445444 0.494286 0.691477 0.025 Uiso calc 1 . . C C22 0.5035(2) 0.42587(17) 0.8174(2) 0.0270(5) Uani d 1 . . H H22A 0.577(3) 0.404(2) 0.790(2) 0.036(8) Uiso d 1 . . H H22B 0.495(3) 0.413(2) 0.890(3) 0.044(9) Uiso d 1 . . C C23 0.28615(19) 0.50328(14) 0.90934(17) 0.0178(4) Uani d 1 . . H H23A 0.279587 0.438304 0.922085 0.027 Uiso calc 1 . . H H23B 0.209051 0.533413 0.927059 0.027 Uiso calc 1 . . H H23C 0.359603 0.527643 0.953612 0.027 Uiso calc 1 . . C C24 0.1957(2) 0.46614(15) 0.72720(19) 0.0239(5) Uani d 1 . . H H24A 0.202985 0.473601 0.651468 0.036 Uiso calc 1 . . H H24B 0.113204 0.488743 0.743273 0.036 Uiso calc 1 . . H H24C 0.203356 0.402044 0.745839 0.036 Uiso calc 1 . . O O1_2 -0.00836(14) 0.37560(10) 0.13071(12) 0.0194(3) Uani d 1 . . C C2_2 -0.0698(2) 0.33552(15) 0.03272(17) 0.0191(4) Uani d 1 . . C C3_2 -0.0966(2) 0.23753(16) 0.05003(18) 0.0205(5) Uani d 1 . . H H3_2 -0.168920 0.209760 0.012961 0.025 Uiso calc 1 . . C C4_2 -0.0189(2) 0.18992(15) 0.11731(17) 0.0188(4) Uani d 1 . . H H4_2 -0.031187 0.126751 0.123982 0.023 Uiso calc 1 . . C C4A_2 0.08530(19) 0.23455(15) 0.18108(17) 0.0162(4) Uani d 1 . . C C5_2 0.17783(19) 0.18563(15) 0.24207(16) 0.0157(4) Uani d 1 . . C C5A_2 0.27205(19) 0.23093(15) 0.30899(16) 0.0152(4) Uani d 1 . . C C6_2 0.36855(19) 0.18113(14) 0.37328(16) 0.0149(4) Uani d 1 . . C C6A_2 0.46335(19) 0.23343(14) 0.43777(17) 0.0155(4) Uani d 1 . . C C7_2 0.5642(2) 0.19459(15) 0.50217(17) 0.0171(4) Uani d 1 . . H H7_2 0.573853 0.130840 0.503783 0.021 Uiso calc 1 . . C C8_2 0.6496(2) 0.24795(15) 0.56324(17) 0.0179(4) Uani d 1 . . H H8_2 0.717202 0.220815 0.607165 0.021 Uiso calc 1 . . C C9_2 0.6371(2) 0.34219(15) 0.56086(17) 0.0166(4) Uani d 1 . . C C10_2 0.5381(2) 0.38304(14) 0.49622(16) 0.0149(4) Uani d 1 . . C C10A_2 0.45264(19) 0.32757(14) 0.43611(16) 0.0142(4) Uani d 1 . . O O11_2 0.35792(13) 0.37211(9) 0.37575(11) 0.0154(3) Uani d 1 . . C C11A_2 0.26721(19) 0.32619(15) 0.31288(16) 0.0149(4) Uani d 1 . . C C12_2 0.17537(19) 0.37960(15) 0.25460(17) 0.0174(5) Uani d 1 . . C C12A_2 0.08667(19) 0.32959(14) 0.18777(17) 0.0162(4) Uani d 1 . . C C13_2 0.0193(2) 0.34614(17) -0.05354(18) 0.0243(5) Uani d 1 . . H H13A_2 0.035750 0.410378 -0.064317 0.037 Uiso calc 1 . . H H13B_2 -0.020293 0.319796 -0.119763 0.037 Uiso calc 1 . . H H13C_2 0.099284 0.315045 -0.031762 0.037 Uiso calc 1 . . C C14_2 -0.1887(2) 0.39184(16) 0.00810(19) 0.0231(5) Uani d 1 . . H H14A_2 -0.242199 0.385921 0.065903 0.035 Uiso calc 1 . . H H14B_2 -0.235384 0.370661 -0.058027 0.035 Uiso calc 1 . . H H14C_2 -0.165275 0.455306 0.000533 0.035 Uiso calc 1 . . O O15_2 0.17522(14) 0.09498(10) 0.23611(12) 0.0188(3) Uani d 1 . . H H15_2 0.235733 0.073547 0.276462 0.028 Uiso calc 1 . . O O16_2 0.36869(14) 0.09641(10) 0.37326(11) 0.0185(3) Uani d 1 . . O O17_2 0.71448(13) 0.40131(10) 0.61783(12) 0.0185(3) Uani d 1 . . C C18_2 0.8165(2) 0.36517(16) 0.68843(17) 0.0202(5) Uani d 1 . . H H18A_2 0.873047 0.330205 0.647938 0.030 Uiso calc 1 . . H H18B_2 0.782263 0.325871 0.740454 0.030 Uiso calc 1 . . H H18C_2 0.864000 0.414731 0.725168 0.030 Uiso calc 1 . . O O19_2 0.52116(14) 0.47341(10) 0.48892(12) 0.0197(3) Uani d 1 . . H H19_2 0.570615 0.499177 0.535563 0.030 Uiso calc 1 . . C C20_2 0.1758(2) 0.48402(14) 0.26600(18) 0.0209(5) Uani d 1 . . C C21_2 0.0906(4) 0.5329(3) 0.1751(4) 0.0166(8) Uani d 0.5 A 1 H H21_2 0.101463 0.518775 0.103741 0.020 Uiso calc 0.5 A 1 C C21B_2 0.0423(5) 0.5244(3) 0.2329(5) 0.0271(11) Uani d 0.5 A 2 H H21B_2 -0.028598 0.496895 0.259544 0.032 Uiso calc 0.5 A 2 C C22_2 0.004(2) 0.5934(16) 0.1942(15) 0.030(3) Uani d 0.5 A 1 H H22A_2 -0.008289 0.608386 0.265074 0.037 Uiso calc 0.5 A 1 H H22B_2 -0.046065 0.621701 0.136995 0.037 Uiso calc 0.5 A 1 C C22B_2 0.022(2) 0.5936(15) 0.1710(15) 0.045(4) Uani d 0.5 A 2 H H22C_2 0.091559 0.622425 0.143254 0.054 Uiso calc 0.5 A 2 H H22D_2 -0.061284 0.615457 0.153394 0.054 Uiso calc 0.5 A 2 C C23_2 0.1694(3) 0.51099(16) 0.3812(2) 0.0372(6) Uani d 1 . . H H23A_2 0.095065 0.483015 0.407163 0.056 Uiso calc 1 . . H H23B_2 0.162826 0.576792 0.386166 0.056 Uiso calc 1 . . H H23C_2 0.246221 0.490474 0.424207 0.056 Uiso calc 1 . . C C24_2 0.2965(3) 0.52333(17) 0.2285(2) 0.0374(7) Uani d 1 . . H H24A_2 0.370556 0.499658 0.272679 0.056 Uiso calc 1 . . H H24B_2 0.294861 0.589264 0.234377 0.056 Uiso calc 1 . . H H24C_2 0.301451 0.506234 0.154607 0.056 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 O1 0.0154(7) 0.0140(7) 0.0165(7) 0.0001(5) -0.0043(6) 0.0001(6) C2 0.0139(10) 0.0208(11) 0.0155(10) -0.0014(8) -0.0040(8) -0.0021(8) C3 0.0141(10) 0.0176(11) 0.0214(11) -0.0031(8) 0.0008(8) -0.0047(9) C4 0.0164(10) 0.0151(10) 0.0204(11) -0.0022(8) 0.0029(8) -0.0013(8) C4A 0.0165(10) 0.0150(11) 0.0147(10) -0.0012(8) 0.0034(8) -0.0013(8) C5 0.0171(11) 0.0126(10) 0.0157(10) -0.0015(8) 0.0027(8) 0.0010(8) C6 0.0162(11) 0.0160(11) 0.0138(10) 0.0002(8) 0.0027(8) 0.0009(8) C6A 0.0178(11) 0.0136(10) 0.0135(10) 0.0000(8) 0.0020(8) 0.0008(8) C7 0.0199(11) 0.0154(10) 0.0166(10) 0.0013(8) 0.0007(8) 0.0027(8) C8 0.0174(10) 0.0190(11) 0.0166(10) 0.0039(9) -0.0012(8) 0.0022(9) C9 0.0146(10) 0.0190(11) 0.0137(10) -0.0003(8) 0.0006(8) -0.0023(8) C10 0.0185(10) 0.0124(10) 0.0125(9) -0.0001(8) 0.0031(8) 0.0003(8) C10A 0.0149(10) 0.0170(10) 0.0103(9) 0.0039(8) 0.0008(8) 0.0025(8) O11 0.0162(7) 0.0119(7) 0.0159(7) -0.0006(5) -0.0044(6) 0.0023(6) C11A 0.0132(10) 0.0150(10) 0.0120(10) -0.0001(7) 0.0014(8) -0.0006(8) C12 0.0176(10) 0.0123(11) 0.0127(10) -0.0002(7) 0.0033(8) 0.0006(8) C12A 0.0136(10) 0.0156(10) 0.0120(10) 0.0009(8) 0.0019(8) 0.0003(8) C13 0.0175(11) 0.0241(12) 0.0207(11) 0.0009(8) -0.0031(8) 0.0003(9) C14 0.0208(11) 0.0247(12) 0.0189(11) 0.0000(9) 0.0003(8) -0.0001(9) O15 0.0224(8) 0.0119(7) 0.0229(8) -0.0022(6) -0.0056(6) 0.0038(6) O16 0.0248(8) 0.0127(8) 0.0229(8) -0.0007(6) -0.0039(6) 0.0046(6) O17 0.0195(7) 0.0172(8) 0.0200(7) -0.0002(6) -0.0074(6) -0.0005(6) C18 0.0191(11) 0.0229(12) 0.0212(11) 0.0021(9) -0.0071(9) -0.0022(9) O19 0.0199(7) 0.0125(7) 0.0172(7) -0.0009(6) -0.0048(6) -0.0003(6) C5A 0.0163(10) 0.0147(11) 0.0142(10) 0.0002(8) 0.0029(8) 0.0015(8) C20 0.0166(10) 0.0115(10) 0.0176(10) 0.0005(8) -0.0019(8) 0.0023(8) C21 0.0263(11) 0.0154(10) 0.0214(11) -0.0004(8) 0.0057(9) 0.0002(9) C22 0.0248(12) 0.0244(12) 0.0327(14) 0.0077(10) 0.0062(10) 0.0020(10) C23 0.0170(10) 0.0157(10) 0.0208(10) 0.0014(8) 0.0020(8) 0.0043(8) C24 0.0288(12) 0.0119(10) 0.0282(12) -0.0028(9) -0.0093(9) 0.0043(9) O1_2 0.0175(7) 0.0180(8) 0.0207(8) 0.0011(6) -0.0062(6) 0.0006(6) C2_2 0.0154(10) 0.0232(11) 0.0174(10) -0.0022(8) -0.0036(8) 0.0022(9) C3_2 0.0146(10) 0.0245(11) 0.0215(11) -0.0059(9) -0.0023(8) -0.0008(9) C4_2 0.0168(10) 0.0176(11) 0.0217(11) -0.0039(8) 0.0010(8) 0.0006(9) C4A_2 0.0149(10) 0.0192(11) 0.0145(10) -0.0037(8) 0.0020(8) -0.0002(8) C5_2 0.0180(11) 0.0136(10) 0.0157(10) -0.0024(8) 0.0034(8) 0.0014(8) C5A_2 0.0165(10) 0.0157(11) 0.0135(10) -0.0008(8) 0.0019(8) 0.0006(8) C6_2 0.0175(10) 0.0141(10) 0.0136(10) -0.0001(8) 0.0039(8) 0.0006(8) C6A_2 0.0167(10) 0.0161(11) 0.0139(10) 0.0011(8) 0.0027(8) 0.0007(8) C7_2 0.0183(10) 0.0139(10) 0.0187(11) 0.0012(8) 0.0002(8) 0.0025(8) C8_2 0.0166(10) 0.0177(11) 0.0186(11) 0.0033(8) -0.0022(8) 0.0031(9) C9_2 0.0153(10) 0.0190(11) 0.0152(10) -0.0025(8) 0.0005(8) -0.0016(8) C10_2 0.0180(10) 0.0124(10) 0.0143(10) 0.0006(8) 0.0018(8) 0.0009(8) C10A_2 0.0150(10) 0.0155(10) 0.0122(10) 0.0021(8) 0.0010(8) 0.0020(8) O11_2 0.0163(7) 0.0126(7) 0.0162(7) 0.0004(5) -0.0044(6) -0.0002(6) C11A_2 0.0157(11) 0.0139(10) 0.0149(10) -0.0022(8) 0.0004(8) -0.0009(8) C12_2 0.0167(10) 0.0133(11) 0.0212(11) 0.0010(8) -0.0020(9) 0.0003(8) C12A_2 0.0143(10) 0.0178(11) 0.0160(10) 0.0023(8) -0.0002(8) 0.0028(8) C13_2 0.0185(11) 0.0297(13) 0.0241(12) -0.0011(9) -0.0007(9) 0.0055(10) C14_2 0.0175(10) 0.0281(13) 0.0227(11) 0.0018(9) -0.0030(9) 0.0050(10) O15_2 0.0218(8) 0.0120(7) 0.0212(8) -0.0009(6) -0.0042(6) 0.0014(6) O16_2 0.0227(8) 0.0118(7) 0.0199(7) 0.0007(6) -0.0029(6) 0.0018(6) O17_2 0.0183(7) 0.0152(7) 0.0198(8) 0.0003(6) -0.0072(6) -0.0008(6) C18_2 0.0170(10) 0.0211(11) 0.0207(11) 0.0010(8) -0.0067(8) 0.0006(9) O19_2 0.0236(8) 0.0113(7) 0.0219(8) 0.0003(6) -0.0083(6) -0.0015(6) C20_2 0.0211(11) 0.0114(10) 0.0281(12) 0.0010(8) -0.0068(9) -0.0004(9) C21_2 0.021(2) 0.010(2) 0.018(2) -0.0030(18) 0.0004(18) 0.0042(16) C21B_2 0.022(2) 0.019(2) 0.038(3) 0.0019(19) -0.008(2) -0.002(2) C22_2 0.028(4) 0.027(5) 0.035(5) 0.012(3) -0.003(4) -0.001(4) C22B_2 0.046(10) 0.022(5) 0.059(10) 0.004(5) -0.027(7) 0.006(6) C23_2 0.0562(16) 0.0155(11) 0.0456(16) 0.0025(11) 0.0319(13) -0.0015(11) C24_2 0.0649(18) 0.0137(11) 0.0394(15) -0.0023(11) 0.0315(14) 0.0024(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 C12A O1 C2 . . 119.84(16) ? O1 C2 C3 . . 110.01(17) ? O1 C2 C13 . . 104.27(17) ? O1 C2 C14 . . 108.31(17) ? C3 C2 C13 . . 112.53(18) ? C3 C2 C14 . . 109.97(18) ? C13 C2 C14 . . 111.53(18) ? C2 C3 H3 . . 119.9 ? C4 C3 C2 . . 120.21(19) ? C4 C3 H3 . . 119.9 ? C3 C4 H4 . . 120.0 ? C3 C4 C4A . . 120.0(2) ? C4A C4 H4 . . 120.0 ? C5 C4A C4 . . 122.18(19) ? C5 C4A C12A . . 118.84(19) ? C12A C4A C4 . . 118.82(19) ? C4A C5 C5A . . 120.23(19) ? O15 C5 C4A . . 118.31(19) ? O15 C5 C5A . . 121.45(19) ? O16 C6 C6A . . 122.13(19) ? O16 C6 C5A . . 121.07(19) ? C5A C6 C6A . . 116.79(18) ? C7 C6A C6 . . 122.78(19) ? C7 C6A C10A . . 118.93(19) ? C10A C6A C6 . . 118.30(18) ? C6A C7 H7 . . 119.8 ? C8 C7 C6A . . 120.4(2) ? C8 C7 H7 . . 119.8 ? C7 C8 H8 . . 120.0 ? C7 C8 C9 . . 120.0(2) ? C9 C8 H8 . . 120.0 ? C10 C9 C8 . . 120.86(19) ? O17 C9 C8 . . 124.86(19) ? O17 C9 C10 . . 114.27(18) ? C10A C10 C9 . . 118.21(18) ? O19 C10 C9 . . 123.27(19) ? O19 C10 C10A . . 118.52(18) ? C10 C10A C6A . . 121.54(18) ? O11 C10A C6A . . 122.95(18) ? O11 C10A C10 . . 115.51(18) ? C10A O11 C11A . . 121.40(16) ? O11 C11A C12 . . 117.14(18) ? O11 C11A C5A . . 118.90(18) ? C12 C11A C5A . . 123.95(19) ? C11A C12 C12A . . 114.45(18) ? C11A C12 C20 . . 126.87(18) ? C12A C12 C20 . . 118.67(18) ? O1 C12A C4A . . 118.63(18) ? O1 C12A C12 . . 117.26(18) ? C4A C12A C12 . . 124.03(19) ? C2 C13 H13A . . 109.5 ? C2 C13 H13B . . 109.5 ? C2 C13 H13C . . 109.5 ? H13A C13 H13B . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C2 C14 H14A . . 109.5 ? C2 C14 H14B . . 109.5 ? C2 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C5 O15 H15 . . 109.5 ? C9 O17 C18 . . 117.48(16) ? O17 C18 H18A . . 109.5 ? O17 C18 H18B . . 109.5 ? O17 C18 H18C . . 109.5 ? H18A C18 H18B . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C10 O19 H19 . . 109.5 ? C5 C5A C6 . . 119.86(19) ? C11A C5A C5 . . 118.49(19) ? C11A C5A C6 . . 121.62(19) ? C21 C20 C12 . . 108.51(16) ? C21 C20 C23 . . 112.43(17) ? C21 C20 C24 . . 104.60(18) ? C23 C20 C12 . . 109.34(16) ? C23 C20 C24 . . 106.41(17) ? C24 C20 C12 . . 115.57(17) ? C20 C21 H21 . . 116.5 ? C22 C21 C20 . . 127.0(2) ? C22 C21 H21 . . 116.5 ? C21 C22 H22A . . 120.5(18) ? C21 C22 H22B . . 122.2(19) ? H22A C22 H22B . . 117(3) ? C20 C23 H23A . . 109.5 ? C20 C23 H23B . . 109.5 ? C20 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C20 C24 H24A . . 109.5 ? C20 C24 H24B . . 109.5 ? C20 C24 H24C . . 109.5 ? H24A C24 H24B . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C12A_2 O1_2 C2_2 . . 119.05(16) ? O1_2 C2_2 C3_2 . . 109.96(18) ? O1_2 C2_2 C13_2 . . 108.29(17) ? O1_2 C2_2 C14_2 . . 103.65(17) ? C3_2 C2_2 C13_2 . . 110.26(19) ? C3_2 C2_2 C14_2 . . 113.27(18) ? C14_2 C2_2 C13_2 . . 111.13(19) ? C2_2 C3_2 H3_2 . . 120.2 ? C4_2 C3_2 C2_2 . . 119.6(2) ? C4_2 C3_2 H3_2 . . 120.2 ? C3_2 C4_2 H4_2 . . 120.0 ? C3_2 C4_2 C4A_2 . . 120.0(2) ? C4A_2 C4_2 H4_2 . . 120.0 ? C5_2 C4A_2 C4_2 . . 121.5(2) ? C5_2 C4A_2 C12A_2 . . 119.04(19) ? C12A_2 C4A_2 C4_2 . . 119.2(2) ? C4A_2 C5_2 C5A_2 . . 120.08(19) ? O15_2 C5_2 C4A_2 . . 118.74(18) ? O15_2 C5_2 C5A_2 . . 121.18(19) ? C5_2 C5A_2 C6_2 . . 120.81(19) ? C5_2 C5A_2 C11A_2 . . 118.03(19) ? C11A_2 C5A_2 C6_2 . . 121.15(19) ? C5A_2 C6_2 C6A_2 . . 116.97(18) ? O16_2 C6_2 C5A_2 . . 120.81(19) ? O16_2 C6_2 C6A_2 . . 122.22(19) ? C7_2 C6A_2 C6_2 . . 123.42(19) ? C10A_2 C6A_2 C6_2 . . 118.25(19) ? C10A_2 C6A_2 C7_2 . . 118.3(2) ? C6A_2 C7_2 H7_2 . . 119.7 ? C8_2 C7_2 C6A_2 . . 120.6(2) ? C8_2 C7_2 H7_2 . . 119.7 ? C7_2 C8_2 H8_2 . . 119.9 ? C7_2 C8_2 C9_2 . . 120.3(2) ? C9_2 C8_2 H8_2 . . 119.9 ? C10_2 C9_2 C8_2 . . 120.43(19) ? O17_2 C9_2 C8_2 . . 125.52(19) ? O17_2 C9_2 C10_2 . . 114.05(18) ? C10A_2 C10_2 C9_2 . . 118.09(19) ? O19_2 C10_2 C9_2 . . 123.63(19) ? O19_2 C10_2 C10A_2 . . 118.28(18) ? C10_2 C10A_2 C6A_2 . . 122.27(19) ? O11_2 C10A_2 C6A_2 . . 122.90(19) ? O11_2 C10A_2 C10_2 . . 114.82(18) ? C11A_2 O11_2 C10A_2 . . 121.19(17) ? O11_2 C11A_2 C5A_2 . . 119.48(18) ? O11_2 C11A_2 C12_2 . . 115.73(18) ? C12_2 C11A_2 C5A_2 . . 124.78(19) ? C11A_2 C12_2 C12A_2 . . 113.75(19) ? C11A_2 C12_2 C20_2 . . 121.16(18) ? C12A_2 C12_2 C20_2 . . 125.09(19) ? O1_2 C12A_2 C4A_2 . . 117.76(19) ? O1_2 C12A_2 C12_2 . . 117.83(19) ? C12_2 C12A_2 C4A_2 . . 124.3(2) ? C2_2 C13_2 H13A_2 . . 109.5 ? C2_2 C13_2 H13B_2 . . 109.5 ? C2_2 C13_2 H13C_2 . . 109.5 ? H13A_2 C13_2 H13B_2 . . 109.5 ? H13A_2 C13_2 H13C_2 . . 109.5 ? H13B_2 C13_2 H13C_2 . . 109.5 ? C2_2 C14_2 H14A_2 . . 109.5 ? C2_2 C14_2 H14B_2 . . 109.5 ? C2_2 C14_2 H14C_2 . . 109.5 ? H14A_2 C14_2 H14B_2 . . 109.5 ? H14A_2 C14_2 H14C_2 . . 109.5 ? H14B_2 C14_2 H14C_2 . . 109.5 ? C5_2 O15_2 H15_2 . . 109.5 ? C9_2 O17_2 C18_2 . . 117.80(17) ? O17_2 C18_2 H18A_2 . . 109.5 ? O17_2 C18_2 H18B_2 . . 109.5 ? O17_2 C18_2 H18C_2 . . 109.5 ? H18A_2 C18_2 H18B_2 . . 109.5 ? H18A_2 C18_2 H18C_2 . . 109.5 ? H18B_2 C18_2 H18C_2 . . 109.5 ? C10_2 O19_2 H19_2 . . 109.5 ? C12_2 C20_2 C21_2 . . 113.4(2) ? C12_2 C20_2 C21B_2 . . 111.4(2) ? C23_2 C20_2 C12_2 . . 110.50(19) ? C23_2 C20_2 C21_2 . . 120.3(2) ? C23_2 C20_2 C21B_2 . . 91.4(3) ? C23_2 C20_2 C24_2 . . 108.9(2) ? C24_2 C20_2 C12_2 . . 110.11(18) ? C24_2 C20_2 C21_2 . . 91.8(2) ? C24_2 C20_2 C21B_2 . . 122.7(3) ? C20_2 C21_2 H21_2 . . 118.8 ? C22_2 C21_2 C20_2 . . 122.4(9) ? C22_2 C21_2 H21_2 . . 118.8 ? C20_2 C21B_2 H21B_2 . . 118.2 ? C22B_2 C21B_2 C20_2 . . 123.6(12) ? C22B_2 C21B_2 H21B_2 . . 118.2 ? C21_2 C22_2 H22A_2 . . 120.0 ? C21_2 C22_2 H22B_2 . . 120.0 ? H22A_2 C22_2 H22B_2 . . 120.0 ? C21B_2 C22B_2 H22C_2 . . 120.0 ? C21B_2 C22B_2 H22D_2 . . 120.0 ? H22C_2 C22B_2 H22D_2 . . 120.0 ? C20_2 C23_2 H23A_2 . . 109.5 ? C20_2 C23_2 H23B_2 . . 109.5 ? C20_2 C23_2 H23C_2 . . 109.5 ? H23A_2 C23_2 H23B_2 . . 109.5 ? H23A_2 C23_2 H23C_2 . . 109.5 ? H23B_2 C23_2 H23C_2 . . 109.5 ? C20_2 C24_2 H24A_2 . . 109.5 ? C20_2 C24_2 H24B_2 . . 109.5 ? C20_2 C24_2 H24C_2 . . 109.5 ? H24A_2 C24_2 H24B_2 . . 109.5 ? H24A_2 C24_2 H24C_2 . . 109.5 ? H24B_2 C24_2 H24C_2 . . 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 O1 C2 . 1.466(2) ? O1 C12A . 1.355(2) ? C2 C3 . 1.504(3) ? C2 C13 . 1.515(3) ? C2 C14 . 1.533(3) ? C3 H3 . 0.9500 ? C3 C4 . 1.328(3) ? C4 H4 . 0.9500 ? C4 C4A . 1.459(3) ? C4A C5 . 1.382(3) ? C4A C12A . 1.410(3) ? C5 O15 . 1.349(3) ? C5 C5A . 1.414(3) ? C6 C6A . 1.448(3) ? C6 O16 . 1.255(3) ? C6 C5A . 1.445(3) ? C6A C7 . 1.400(3) ? C6A C10A . 1.401(3) ? C7 H7 . 0.9500 ? C7 C8 . 1.378(3) ? C8 H8 . 0.9500 ? C8 C9 . 1.400(3) ? C9 C10 . 1.399(3) ? C9 O17 . 1.364(3) ? C10 C10A . 1.393(3) ? C10 O19 . 1.354(3) ? C10A O11 . 1.364(2) ? O11 C11A . 1.370(2) ? C11A C12 . 1.398(3) ? C11A C5A . 1.411(3) ? C12 C12A . 1.413(3) ? C12 C20 . 1.555(3) ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? O15 H15 . 0.8400 ? O17 C18 . 1.435(3) ? C18 H18A . 0.9800 ? C18 H18B . 0.9800 ? C18 H18C . 0.9800 ? O19 H19 . 0.8400 ? C20 C21 . 1.520(3) ? C20 C23 . 1.540(3) ? C20 C24 . 1.544(3) ? C21 H21 . 0.9500 ? C21 C22 . 1.317(3) ? C22 H22A . 0.95(3) ? C22 H22B . 0.95(3) ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C24 H24A . 0.9800 ? C24 H24B . 0.9800 ? C24 H24C . 0.9800 ? O1_2 C2_2 . 1.467(3) ? O1_2 C12A_2 . 1.360(2) ? C2_2 C3_2 . 1.500(3) ? C2_2 C13_2 . 1.531(3) ? C2_2 C14_2 . 1.518(3) ? C3_2 H3_2 . 0.9500 ? C3_2 C4_2 . 1.325(3) ? C4_2 H4_2 . 0.9500 ? C4_2 C4A_2 . 1.458(3) ? C4A_2 C5_2 . 1.388(3) ? C4A_2 C12A_2 . 1.411(3) ? C5_2 C5A_2 . 1.411(3) ? C5_2 O15_2 . 1.345(3) ? C5A_2 C6_2 . 1.443(3) ? C5A_2 C11A_2 . 1.413(3) ? C6_2 C6A_2 . 1.452(3) ? C6_2 O16_2 . 1.255(3) ? C6A_2 C7_2 . 1.399(3) ? C6A_2 C10A_2 . 1.399(3) ? C7_2 H7_2 . 0.9500 ? C7_2 C8_2 . 1.377(3) ? C8_2 H8_2 . 0.9500 ? C8_2 C9_2 . 1.403(3) ? C9_2 C10_2 . 1.400(3) ? C9_2 O17_2 . 1.356(3) ? C10_2 C10A_2 . 1.390(3) ? C10_2 O19_2 . 1.353(3) ? C10A_2 O11_2 . 1.367(2) ? O11_2 C11A_2 . 1.365(2) ? C11A_2 C12_2 . 1.403(3) ? C12_2 C12A_2 . 1.409(3) ? C12_2 C20_2 . 1.554(3) ? C13_2 H13A_2 . 0.9800 ? C13_2 H13B_2 . 0.9800 ? C13_2 H13C_2 . 0.9800 ? C14_2 H14A_2 . 0.9800 ? C14_2 H14B_2 . 0.9800 ? C14_2 H14C_2 . 0.9800 ? O15_2 H15_2 . 0.8400 ? O17_2 C18_2 . 1.434(2) ? C18_2 H18A_2 . 0.9800 ? C18_2 H18B_2 . 0.9800 ? C18_2 H18C_2 . 0.9800 ? O19_2 H19_2 . 0.8400 ? C20_2 C21_2 . 1.566(5) ? C20_2 C21B_2 . 1.555(5) ? C20_2 C23_2 . 1.526(3) ? C20_2 C24_2 . 1.530(3) ? C21_2 H21_2 . 0.9500 ? C21_2 C22_2 . 1.33(2) ? C21B_2 H21B_2 . 0.9500 ? C21B_2 C22B_2 . 1.29(2) ? C22_2 H22A_2 . 0.9500 ? C22_2 H22B_2 . 0.9500 ? C22B_2 H22C_2 . 0.9500 ? C22B_2 H22D_2 . 0.9500 ? C23_2 H23A_2 . 0.9800 ? C23_2 H23B_2 . 0.9800 ? C23_2 H23C_2 . 0.9800 ? C24_2 H24A_2 . 0.9800 ? C24_2 H24B_2 . 0.9800 ? C24_2 H24C_2 . 0.9800 ? 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 O15 H15 O16 . 0.84 1.78 2.530(2) 147 yes O15_2 H15_2 O16_2 . 0.84 1.80 2.547(2) 147 yes O19 H19 O16 2_546 0.84 1.92 2.719(2) 159 yes O19_2 H19_2 O16_2 2_656 0.84 1.92 2.704(2) 156 yes 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 O1 C2 C3 C4 . . . . 30.5(3) ? C2 O1 C12A C4A . . . . 26.1(3) ? C2 O1 C12A C12 . . . . -157.12(17) ? C2 C3 C4 C4A . . . . -5.6(3) ? C3 C4 C4A C5 . . . . 171.99(19) ? C3 C4 C4A C12A . . . . -12.6(3) ? C4 C4A C5 O15 . . . . -4.6(3) ? C4 C4A C5 C5A . . . . 174.56(18) ? C4 C4A C12A O1 . . . . 2.4(3) ? C4 C4A C12A C12 . . . . -174.12(19) ? C4A C5 C5A C6 . . . . -178.24(18) ? C4A C5 C5A C11A . . . . -0.1(3) ? C5 C4A C12A O1 . . . . 177.93(18) ? C5 C4A C12A C12 . . . . 1.4(3) ? C6 C6A C7 C8 . . . . 178.87(18) ? C6 C6A C10A C10 . . . . -179.52(18) ? C6 C6A C10A O11 . . . . -0.3(3) ? C6A C6 C5A C5 . . . . 180.00(17) ? C6A C6 C5A C11A . . . . 1.9(3) ? C6A C7 C8 C9 . . . . 0.6(3) ? C6A C10A O11 C11A . . . . -0.3(3) ? C7 C6A C10A C10 . . . . 0.2(3) ? C7 C6A C10A O11 . . . . 179.41(18) ? C7 C8 C9 C10 . . . . 0.3(3) ? C7 C8 C9 O17 . . . . -179.88(18) ? C8 C9 C10 C10A . . . . -1.0(3) ? C8 C9 C10 O19 . . . . 178.67(19) ? C8 C9 O17 C18 . . . . 3.8(3) ? C9 C10 C10A C6A . . . . 0.7(3) ? C9 C10 C10A O11 . . . . -178.59(17) ? C10 C9 O17 C18 . . . . -176.38(17) ? C10 C10A O11 C11A . . . . 178.99(16) ? C10A C6A C7 C8 . . . . -0.8(3) ? C10A O11 C11A C12 . . . . -179.40(16) ? C10A O11 C11A C5A . . . . 1.7(3) ? O11 C11A C12 C12A . . . . -178.88(16) ? O11 C11A C12 C20 . . . . 0.2(3) ? O11 C11A C5A C5 . . . . 179.38(17) ? O11 C11A C5A C6 . . . . -2.5(3) ? C11A C12 C12A O1 . . . . -177.53(16) ? C11A C12 C12A C4A . . . . -1.0(3) ? C11A C12 C20 C21 . . . . 119.1(2) ? C11A C12 C20 C23 . . . . -117.9(2) ? C11A C12 C20 C24 . . . . 2.1(3) ? C12 C11A C5A C5 . . . . 0.5(3) ? C12 C11A C5A C6 . . . . 178.64(18) ? C12 C20 C21 C22 . . . . 129.5(2) ? C12A O1 C2 C3 . . . . -41.4(2) ? C12A O1 C2 C13 . . . . -162.25(16) ? C12A O1 C2 C14 . . . . 78.9(2) ? C12A C4A C5 O15 . . . . 179.98(18) ? C12A C4A C5 C5A . . . . -0.8(3) ? C12A C12 C20 C21 . . . . -61.8(2) ? C12A C12 C20 C23 . . . . 61.1(2) ? C12A C12 C20 C24 . . . . -178.89(18) ? C13 C2 C3 C4 . . . . 146.3(2) ? C14 C2 C3 C4 . . . . -88.7(2) ? O15 C5 C5A C6 . . . . 0.9(3) ? O15 C5 C5A C11A . . . . 179.09(18) ? O16 C6 C6A C7 . . . . -0.9(3) ? O16 C6 C6A C10A . . . . 178.77(19) ? O16 C6 C5A C5 . . . . 0.7(3) ? O16 C6 C5A C11A . . . . -177.38(19) ? O17 C9 C10 C10A . . . . 179.24(17) ? O17 C9 C10 O19 . . . . -1.1(3) ? O19 C10 C10A C6A . . . . -178.94(18) ? O19 C10 C10A O11 . . . . 1.8(3) ? C5A C6 C6A C7 . . . . 179.82(18) ? C5A C6 C6A C10A . . . . -0.5(3) ? C5A C11A C12 C12A . . . . 0.0(3) ? C5A C11A C12 C20 . . . . 179.06(19) ? C20 C12 C12A O1 . . . . 3.3(3) ? C20 C12 C12A C4A . . . . 179.87(18) ? C23 C20 C21 C22 . . . . 8.5(3) ? C24 C20 C21 C22 . . . . -106.6(3) ? O1_2 C2_2 C3_2 C4_2 . . . . -32.4(3) ? C2_2 O1_2 C12A_2 C4A_2 . . . . -28.2(3) ? C2_2 O1_2 C12A_2 C12_2 . . . . 155.71(18) ? C2_2 C3_2 C4_2 C4A_2 . . . . 5.5(3) ? C3_2 C4_2 C4A_2 C5_2 . . . . -171.6(2) ? C3_2 C4_2 C4A_2 C12A_2 . . . . 13.6(3) ? C4_2 C4A_2 C5_2 C5A_2 . . . . -175.24(18) ? C4_2 C4A_2 C5_2 O15_2 . . . . 4.6(3) ? C4_2 C4A_2 C12A_2 O1_2 . . . . -2.2(3) ? C4_2 C4A_2 C12A_2 C12_2 . . . . 173.6(2) ? C4A_2 C5_2 C5A_2 C6_2 . . . . 179.70(18) ? C4A_2 C5_2 C5A_2 C11A_2 . . . . 1.1(3) ? C5_2 C4A_2 C12A_2 O1_2 . . . . -177.14(18) ? C5_2 C4A_2 C12A_2 C12_2 . . . . -1.3(3) ? C5_2 C5A_2 C6_2 C6A_2 . . . . 178.57(18) ? C5_2 C5A_2 C6_2 O16_2 . . . . -2.0(3) ? C5_2 C5A_2 C11A_2 O11_2 . . . . -179.13(17) ? C5_2 C5A_2 C11A_2 C12_2 . . . . -0.2(3) ? C5A_2 C6_2 C6A_2 C7_2 . . . . -178.49(19) ? C5A_2 C6_2 C6A_2 C10A_2 . . . . 2.1(3) ? C5A_2 C11A_2 C12_2 C12A_2 . . . . -1.3(3) ? C5A_2 C11A_2 C12_2 C20_2 . . . . 178.5(2) ? C6_2 C5A_2 C11A_2 O11_2 . . . . 2.3(3) ? C6_2 C5A_2 C11A_2 C12_2 . . . . -178.76(19) ? C6_2 C6A_2 C7_2 C8_2 . . . . -178.62(18) ? C6_2 C6A_2 C10A_2 C10_2 . . . . 179.21(18) ? C6_2 C6A_2 C10A_2 O11_2 . . . . -0.7(3) ? C6A_2 C7_2 C8_2 C9_2 . . . . -0.6(3) ? C6A_2 C10A_2 O11_2 C11A_2 . . . . 0.0(3) ? C7_2 C6A_2 C10A_2 C10_2 . . . . -0.2(3) ? C7_2 C6A_2 C10A_2 O11_2 . . . . 179.82(18) ? C7_2 C8_2 C9_2 C10_2 . . . . -0.2(3) ? C7_2 C8_2 C9_2 O17_2 . . . . 179.52(19) ? C8_2 C9_2 C10_2 C10A_2 . . . . 0.7(3) ? C8_2 C9_2 C10_2 O19_2 . . . . -179.11(19) ? C8_2 C9_2 O17_2 C18_2 . . . . -1.4(3) ? C9_2 C10_2 C10A_2 C6A_2 . . . . -0.5(3) ? C9_2 C10_2 C10A_2 O11_2 . . . . 179.42(17) ? C10_2 C9_2 O17_2 C18_2 . . . . 178.34(17) ? C10_2 C10A_2 O11_2 C11A_2 . . . . -179.90(16) ? C10A_2 C6A_2 C7_2 C8_2 . . . . 0.8(3) ? C10A_2 O11_2 C11A_2 C5A_2 . . . . -0.8(3) ? C10A_2 O11_2 C11A_2 C12_2 . . . . -179.85(17) ? O11_2 C11A_2 C12_2 C12A_2 . . . . 177.64(17) ? O11_2 C11A_2 C12_2 C20_2 . . . . -2.5(3) ? C11A_2 C5A_2 C6_2 C6A_2 . . . . -2.9(3) ? C11A_2 C5A_2 C6_2 O16_2 . . . . 176.54(19) ? C11A_2 C12_2 C12A_2 O1_2 . . . . 177.95(17) ? C11A_2 C12_2 C12A_2 C4A_2 . . . . 2.1(3) ? C11A_2 C12_2 C20_2 C21_2 . . . . 164.8(3) ? C11A_2 C12_2 C20_2 C21B_2 . . . . -156.8(3) ? C11A_2 C12_2 C20_2 C23_2 . . . . -56.8(3) ? C11A_2 C12_2 C20_2 C24_2 . . . . 63.6(3) ? C12_2 C20_2 C21_2 C22_2 . . . . 128.5(13) ? C12_2 C20_2 C21B_2 C22B_2 . . . . -133.2(12) ? C12A_2 O1_2 C2_2 C3_2 . . . . 44.4(2) ? C12A_2 O1_2 C2_2 C13_2 . . . . -76.1(2) ? C12A_2 O1_2 C2_2 C14_2 . . . . 165.80(17) ? C12A_2 C4A_2 C5_2 C5A_2 . . . . -0.5(3) ? C12A_2 C4A_2 C5_2 O15_2 . . . . 179.34(18) ? C12A_2 C12_2 C20_2 C21_2 . . . . -15.3(4) ? C12A_2 C12_2 C20_2 C21B_2 . . . . 23.0(4) ? C12A_2 C12_2 C20_2 C23_2 . . . . 123.1(2) ? C12A_2 C12_2 C20_2 C24_2 . . . . -116.5(2) ? C13_2 C2_2 C3_2 C4_2 . . . . 86.9(3) ? C14_2 C2_2 C3_2 C4_2 . . . . -147.9(2) ? O15_2 C5_2 C5A_2 C6_2 . . . . -0.1(3) ? O15_2 C5_2 C5A_2 C11A_2 . . . . -178.65(18) ? O16_2 C6_2 C6A_2 C7_2 . . . . 2.1(3) ? O16_2 C6_2 C6A_2 C10A_2 . . . . -177.35(19) ? O17_2 C9_2 C10_2 C10A_2 . . . . -179.01(17) ? O17_2 C9_2 C10_2 O19_2 . . . . 1.1(3) ? O19_2 C10_2 C10A_2 C6A_2 . . . . 179.34(19) ? O19_2 C10_2 C10A_2 O11_2 . . . . -0.7(3) ? C20_2 C12_2 C12A_2 O1_2 . . . . -1.9(3) ? C20_2 C12_2 C12A_2 C4A_2 . . . . -177.8(2) ? C23_2 C20_2 C21_2 C22_2 . . . . -5.5(13) ? C23_2 C20_2 C21B_2 C22B_2 . . . . 114.1(12) ? C24_2 C20_2 C21_2 C22_2 . . . . -118.7(13) ? C24_2 C20_2 C21B_2 C22B_2 . . . . 0.5(13) ?