#------------------------------------------------------------------------------ #$Date: 2023-07-05 04:15:16 +0200 (Wed, 05 Jul 2023) $ #$Revision: 284813 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022808.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_2022808 loop_ _publ_author_name 'Anil Kumar, H.' 'Selvanandan, S.' 'Srinivasa, H. T.' 'Venkateshappa, G.' 'Palakshamurthy, B. S.' _publ_section_title ; Synthesis, crystal structure and Hirshfeld surface analysis of naphthalene-2,3-diyl bis(3-benzyloxy)benzoate ; _journal_coeditor_code HB8069 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023005571 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C38 H28 O6' _chemical_formula_moiety 'C38 H28 O6' _chemical_formula_sum 'C38 H28 O6' _chemical_formula_weight 580.60 _chemical_melting_point 417 _chemical_name_systematic ; Naphthalene-2,3-diyl bis(3-benzyloxy)benzoate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 96.6660(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.5219(2) _cell_length_b 10.1010(2) _cell_length_c 30.7050(8) _cell_measurement_reflns_used 4775 _cell_measurement_temperature 302(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 0.3 _cell_volume 2933.26(11) _computing_cell_refinement ; SAINT (Bruker, 2014) ; _computing_data_collection ; APEX3 (Bruker, 2014) ; _computing_data_reduction ; SAINT (Bruker, 2014) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 302(2) _diffrn_detector_area_resol_mean 2.06 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type 'Bruker SMART APEXII CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator Graphite _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_unetI/netI 0.0352 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 14741 _diffrn_reflns_theta_full 25.263 _diffrn_reflns_theta_max 64.483 _diffrn_reflns_theta_min 4.611 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.717 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.315 _exptl_crystal_description rod _exptl_crystal_F_000 1216 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.239 _refine_diff_density_min -0.234 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 1 _refine_ls_number_parameters 397 _refine_ls_number_reflns 4775 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0459 _refine_ls_R_factor_gt 0.0418 _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^)+(0.0997P)^2^+0.5664P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1373 _refine_ls_wR_factor_ref 0.1419 _reflns_number_gt 4298 _reflns_number_total 4775 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8069sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2022808 _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 0.803 _shelx_estimated_absorpt_t_max 0.864 _shelx_hkl_file ; -1 0 0 -0.10 0.20 1 0 0 0.10 0.10 1 0 0 0.00 0.10 2 0 0 162.38 7.00 2 0 0 145.89 7.00 -2 0 0 155.58 7.00 3 0 0 -0.80 0.30 -3 0 0 -0.10 0.40 -4 0 0 3.30 1.00 -5 0 0 -0.40 0.80 -6 0 0 368.46 15.40 6 0 0 340.47 16.10 7 0 0 -0.40 0.70 -7 0 0 0.20 0.40 -7 0 0 -0.20 0.30 8 0 0 36.80 3.30 -8 0 0 40.00 2.40 -9 0 0 0.40 0.50 -10 0 0 51.89 2.90 0 -1 0 -0.30 0.10 -1 -1 0 0.10 0.10 -1 -1 0 2.40 0.40 1 1 0 0.10 0.10 -1 1 0 0.00 0.20 1 1 0 2.40 0.40 -2 -1 0 32.00 1.90 -2 -1 0 34.30 1.80 2 -1 0 31.50 1.90 -2 1 0 34.40 2.00 2 1 0 31.70 1.80 3 -1 0 107.69 5.50 -3 -1 0 109.99 5.40 -3 -1 0 113.89 5.60 -3 1 0 112.69 5.60 3 1 0 107.69 5.40 -4 -1 0 981.90 43.00 -4 1 0 1010.20 43.20 -5 -1 0 825.82 36.70 -5 1 0 868.11 36.90 -5 1 0 811.12 35.50 -6 -1 0 146.59 6.40 -6 -1 0 138.39 6.30 6 -1 0 133.39 7.10 6 1 0 134.59 6.90 -6 1 0 137.59 6.30 -7 -1 0 0.70 0.40 -7 -1 0 0.70 0.50 7 -1 0 0.90 0.80 -7 1 0 0.80 0.40 7 1 0 1.40 0.90 8 -1 0 14.60 2.00 -8 -1 0 14.10 1.30 -8 -1 0 14.30 1.40 -8 1 0 15.80 1.40 -9 -1 0 8.40 1.10 -9 -1 0 7.60 1.00 -9 1 0 8.00 1.00 -10 -1 0 -0.90 0.50 -10 1 0 0.70 0.50 0 -2 0 415.86 18.10 0 -2 0 419.86 18.00 1 -2 0 8090.69 340.47 2 -2 0 106.69 5.40 -2 -2 0 109.49 5.10 -2 -2 0 114.09 5.40 2 2 0 105.49 5.10 -2 2 0 112.49 5.40 -3 -2 0 4.40 0.90 -3 -2 0 5.00 0.80 -3 2 0 5.30 1.10 3 2 0 3.80 0.70 -4 -2 0 4.60 1.10 -4 -2 0 3.30 0.80 -4 2 0 3.10 1.00 -5 -2 0 268.27 12.60 -5 -2 0 257.07 11.20 5 -2 0 241.38 11.90 -5 2 0 260.97 11.20 -5 2 0 257.27 12.70 -6 -2 0 1162.48 49.20 -6 -2 0 1163.28 49.20 6 -2 0 1178.18 50.19 6 2 0 1102.49 49.90 -6 2 0 1190.68 49.30 -7 -2 0 12.70 1.20 7 -2 0 12.00 1.80 -7 -2 0 13.00 1.10 -7 2 0 13.10 1.20 -8 -2 0 70.19 3.80 -8 -2 0 71.29 3.70 8 -2 0 72.79 4.60 -8 2 0 73.99 3.80 9 -2 0 -0.70 0.80 -9 -2 0 0.20 0.50 -9 -2 0 0.90 0.50 -9 2 0 0.00 0.40 -10 2 0 19.50 1.40 0 -3 0 0.50 0.50 0 -3 0 0.30 0.30 1 -3 0 1767.02 80.59 -1 -3 0 1942.11 79.39 1 3 0 1907.01 79.49 -2 -3 0 1100.49 46.40 2 3 0 1048.30 46.40 -2 3 0 1113.09 46.70 -3 -3 0 6.10 1.00 -3 -3 0 8.00 1.40 -3 3 0 7.40 1.40 -4 -3 0 5.90 1.10 -4 -3 0 5.40 1.30 -4 3 0 6.40 1.50 -5 -3 0 15.70 1.10 5 -3 0 17.30 1.80 -5 3 0 15.70 1.10 5 3 0 13.00 1.60 -6 -3 0 54.49 2.80 6 -3 0 50.89 3.60 -6 3 0 49.99 2.70 -7 -3 0 28.80 2.00 7 -3 0 29.70 2.80 -7 3 0 31.70 1.90 8 -3 0 -0.20 0.80 -8 -3 0 0.50 0.50 -8 3 0 -0.20 0.40 9 -3 0 0.70 1.00 -9 -3 0 1.00 0.50 -9 3 0 0.80 0.50 -10 -3 0 2.50 0.60 -10 3 0 3.00 0.60 0 -4 0 181.88 8.70 1 -4 0 332.17 14.90 -1 -4 0 319.67 14.60 -2 -4 0 505.05 22.10 -3 -4 0 637.74 29.10 -3 -4 0 641.14 28.70 -3 4 0 697.03 29.20 -4 -4 0 243.38 12.30 4 -4 0 274.67 12.70 -4 -4 0 257.17 12.70 -4 -4 0 272.57 11.50 -4 4 0 260.37 12.80 -4 4 0 260.97 11.40 -5 -4 0 6.30 0.80 5 -4 0 6.10 1.30 -5 4 0 7.40 0.80 6 -4 0 11.90 1.90 -6 -4 0 13.80 1.40 -6 4 0 12.50 1.20 -7 -4 0 4.00 0.80 7 -4 0 6.60 1.50 -7 4 0 4.20 0.70 -8 -4 0 6.10 1.00 8 -4 0 6.70 1.50 -8 4 0 6.50 0.90 9 -4 0 2.80 1.10 -9 -4 0 4.40 0.80 -9 4 0 3.50 0.70 -10 -4 0 1.10 0.60 -10 4 0 0.90 0.50 0 -5 0 1.10 0.70 -1 -5 0 636.84 28.60 1 -5 0 669.93 29.00 2 -5 0 322.97 15.70 -3 -5 0 138.59 5.90 -3 -5 0 123.29 6.60 3 -5 0 114.99 7.40 -3 -5 0 130.79 7.20 -4 -5 0 101.39 4.80 4 -5 0 100.89 6.00 -4 5 0 91.39 4.90 -5 -5 0 194.48 8.80 5 -5 0 192.98 9.90 -5 5 0 184.18 8.50 -6 -5 0 59.19 3.30 6 -5 0 56.89 4.20 -6 5 0 54.39 3.00 -7 -5 0 223.78 10.30 7 -5 0 222.98 11.50 -7 5 0 214.58 10.00 -8 -5 0 1.90 0.60 8 -5 0 1.80 1.10 -8 5 0 2.10 0.60 -9 -5 0 0.00 0.50 9 -5 0 0.10 0.90 -9 5 0 0.10 0.40 0 -6 0 3.20 1.10 0 -6 0 -0.30 1.10 1 -6 0 10.80 2.40 -2 -6 0 106.49 5.10 2 -6 0 113.99 6.90 3 -6 0 663.23 31.30 -3 -6 0 694.03 29.20 4 -6 0 93.49 6.10 -4 -6 0 89.99 4.60 -5 -6 0 8.70 1.10 5 -6 0 7.00 1.60 -5 -6 0 0.20 2.30 -6 -6 0 252.37 11.80 6 -6 0 261.27 13.10 -7 -6 0 76.19 4.10 7 -6 0 80.29 5.20 -7 6 0 68.19 3.80 8 -6 0 110.59 6.30 -8 -6 0 106.09 5.30 -8 6 0 95.29 4.90 9 -6 0 58.59 3.70 -9 -6 0 57.39 3.00 -9 6 0 46.90 2.70 0 -7 0 -1.00 1.10 1 -7 0 30.80 3.70 1 -7 0 21.70 3.40 2 -7 0 90.19 6.50 3 -7 0 52.99 4.80 3 -7 0 48.50 5.50 -3 -7 0 53.29 3.00 -4 -7 0 295.27 13.40 4 -7 0 301.37 15.10 -5 -7 0 70.99 4.00 5 -7 0 71.99 5.10 6 -7 0 68.79 4.90 -6 -7 0 68.39 3.90 -7 -7 0 42.80 2.80 7 -7 0 41.20 3.60 -8 -7 0 8.90 1.10 8 -7 0 7.80 1.60 0 -8 0 336.97 18.00 1 -8 0 21.50 3.50 -1 -8 0 16.60 3.60 2 -8 0 14.40 3.10 2 -8 0 13.10 2.40 3 -8 0 35.90 3.80 -3 -8 0 10.00 3.70 -4 -8 0 23.20 1.90 4 -8 0 27.60 3.50 -5 -8 0 0.80 0.60 5 -8 0 0.20 0.90 -5 -8 0 2.40 3.20 6 -8 0 7.30 1.60 -6 -8 0 7.80 1.20 -6 -8 0 3.90 3.10 -7 -8 0 8.40 1.20 7 -8 0 9.00 1.60 0 -9 0 1.10 2.20 0 -9 0 1.60 1.60 1 -9 0 8.80 2.80 1 -9 0 4.30 1.70 -1 -9 0 5.40 2.50 -1 -9 0 4.60 2.70 2 -9 0 2.30 1.30 2 -9 0 2.20 2.00 -2 -9 0 0.10 2.20 3 -9 0 2.00 1.50 -3 -9 0 3.00 2.90 4 -9 0 102.49 6.40 -5 -9 0 195.58 9.40 5 -9 0 210.58 10.50 -6 -9 0 10.00 3.00 -6 -9 0 14.00 1.40 6 -9 0 13.30 1.80 7 -9 0 17.50 1.90 0 -10 0 129.09 7.80 0 -10 0 99.19 7.80 -1 -10 0 16.80 3.10 1 -10 0 14.20 2.40 -1 -10 0 10.90 3.00 1 -10 0 14.10 2.90 2 -10 0 73.89 5.30 -2 -10 0 73.79 6.40 2 -10 0 68.29 5.10 -3 -10 0 14.90 3.50 3 -10 0 19.30 2.60 -4 -10 0 37.20 4.60 4 -10 0 31.50 2.90 -5 -10 0 -0.40 1.40 5 -10 0 0.50 0.80 0 -11 0 -0.10 0.90 0 -11 0 -0.70 1.50 1 -11 0 14.40 2.30 -1 -11 0 12.00 2.60 1 -11 0 14.20 2.20 -1 -11 0 14.60 2.40 2 -11 0 2.60 1.10 -2 -11 0 3.00 1.40 3 -11 0 12.20 1.70 -3 -11 0 14.50 2.40 -4 -11 0 43.40 4.70 -10 0 1 -0.70 0.40 -9 0 1 22.00 1.60 -8 0 1 0.00 0.40 -7 0 1 74.89 3.80 7 0 -1 77.79 4.60 -7 0 1 86.39 4.00 6 0 -1 0.80 0.70 -6 0 1 0.80 0.40 -6 0 1 0.20 0.30 -5 0 1 561.34 25.30 -4 0 1 -0.80 0.50 -3 0 1 9999.00 417.26 3 0 -1 9827.02 417.16 2 0 -1 0.40 0.30 -2 0 1 -0.20 0.30 2 0 -1 0.40 0.30 -1 0 1 1332.37 58.19 -1 0 1 1434.46 58.19 1 0 -1 1264.17 58.19 1 0 -1 1488.45 58.29 0 0 1 0.00 0.10 0 0 -1 0.00 0.10 -1 0 -1 496.35 21.80 1 0 1 511.55 21.80 2 0 1 -0.40 0.30 -2 0 -1 -0.50 0.30 2 0 1 -0.50 0.20 3 0 1 0.40 0.50 -3 0 -1 0.00 0.50 -4 0 -1 0.30 0.60 -5 0 -1 12.50 1.90 -6 0 -1 -0.10 0.40 6 0 1 0.10 0.60 7 0 1 165.18 8.50 -7 0 -1 180.28 7.80 -7 0 -1 163.08 7.60 -8 0 -1 0.60 0.50 -8 0 -1 0.50 0.60 8 0 1 -0.40 0.80 -9 0 -1 57.79 3.20 -10 0 -1 -0.50 0.40 -10 -1 1 25.40 1.70 -10 1 1 24.20 1.70 -9 -1 1 13.50 1.40 -9 1 1 14.10 1.40 8 -1 -1 98.79 5.60 -8 -1 1 94.49 4.70 -8 -1 1 95.99 4.80 -8 1 1 97.89 4.80 -7 -1 1 0.40 0.40 -7 -1 1 0.10 0.40 7 -1 -1 0.10 0.70 -7 1 1 0.30 0.40 -6 -1 1 0.20 0.30 -6 -1 1 -0.30 0.40 6 -1 -1 -0.40 0.60 -6 1 1 -0.10 0.30 6 1 -1 0.90 0.70 -5 -1 1 6.60 1.40 -5 1 1 7.10 1.60 -5 1 1 5.20 0.60 -4 -1 1 592.14 26.90 -4 1 1 633.94 27.10 -3 -1 1 510.05 21.60 3 -1 -1 451.65 21.50 -3 -1 1 492.05 21.40 -3 1 1 526.85 21.70 3 1 -1 484.35 21.40 2 -1 -1 3987.60 168.18 -2 -1 1 4104.69 168.08 -2 -1 1 4038.20 168.18 -2 1 1 4191.58 168.28 2 1 -1 3772.72 168.08 2 1 -1 3851.71 168.18 -1 -1 1 159.08 7.60 -1 -1 1 175.08 7.50 1 -1 -1 175.78 7.60 1 1 -1 170.58 7.50 -1 1 1 177.58 7.60 0 -1 1 408.66 20.10 0 -1 1 520.15 20.10 0 1 -1 489.45 20.10 1 -1 1 140.19 6.40 -1 -1 -1 147.99 6.20 1 1 1 141.39 6.20 -1 1 -1 144.39 6.50 -2 -1 -1 104.39 4.70 2 -1 1 95.59 4.90 -2 -1 -1 101.09 4.80 -2 1 -1 104.19 4.90 2 1 1 101.39 4.70 3 -1 1 264.37 12.40 -3 -1 -1 271.07 12.40 3 1 1 289.67 12.90 3 1 1 264.87 12.20 -3 1 -1 294.37 12.60 -4 -1 -1 1905.11 82.69 -4 1 -1 1976.30 82.89 -5 -1 -1 88.79 5.30 -5 1 -1 88.49 4.10 -5 1 -1 90.29 5.40 6 -1 1 163.48 8.30 -6 -1 -1 167.38 7.50 -6 1 -1 170.58 7.50 6 1 1 159.58 8.10 -7 -1 -1 20.30 1.50 7 -1 1 19.10 2.10 -7 -1 -1 20.40 1.40 7 1 1 19.40 2.00 -7 1 -1 22.80 1.50 -8 -1 -1 0.60 0.50 -8 -1 -1 0.00 0.40 8 -1 1 -0.40 0.70 -8 1 -1 0.40 0.40 9 -1 1 0.30 1.20 -9 -1 -1 0.30 0.50 -9 -1 -1 0.50 0.50 -9 1 -1 0.60 0.50 -10 -1 -1 8.10 1.00 -10 1 -1 6.90 0.90 -10 -2 1 10.80 1.20 -10 2 1 12.40 1.20 -9 -2 1 1.10 0.60 -9 -2 1 0.30 0.60 -9 2 1 0.70 0.50 -8 -2 1 23.20 1.70 -8 -2 1 24.00 1.80 8 -2 -1 23.60 2.40 -8 2 1 27.00 1.80 -7 -2 1 147.39 6.90 -7 -2 1 147.09 6.90 7 -2 -1 145.89 7.80 -7 2 1 149.88 6.90 -6 -2 1 215.08 9.50 6 -2 -1 204.08 10.30 -6 -2 1 213.08 9.50 -6 2 1 215.58 9.50 -5 -2 1 3.00 0.50 5 -2 -1 3.30 0.90 -5 -2 1 3.70 1.30 -5 2 1 3.50 1.30 -5 2 1 4.30 0.60 -4 -2 1 279.07 12.70 -4 -2 1 269.07 12.90 -4 2 1 285.27 13.10 -3 -2 1 22.40 1.60 -3 -2 1 23.90 1.80 -3 2 1 26.50 2.00 3 2 -1 22.00 1.70 2 -2 -1 1683.83 73.39 -2 -2 1 1749.92 73.29 -2 -2 1 1705.43 73.09 -2 2 1 1779.52 73.39 2 2 -1 1716.93 73.09 -1 -2 1 2589.14 107.19 1 -2 -1 2483.35 107.39 1 2 -1 2543.85 107.29 -1 2 1 2549.54 107.19 0 -2 1 104.79 4.80 0 -2 1 95.29 4.70 0 -2 -1 103.69 4.70 1 -2 1 83.79 4.40 -1 -2 -1 94.79 4.20 -1 2 -1 92.69 4.40 1 2 1 88.39 4.20 -2 -2 -1 59.19 3.00 2 -2 1 61.79 3.40 -2 -2 -1 61.69 3.30 -2 2 -1 66.09 3.50 2 2 1 60.49 3.10 -3 -2 -1 526.65 23.00 -3 -2 -1 524.85 22.70 -3 2 -1 551.84 23.20 3 2 1 492.95 22.60 -4 -2 -1 325.87 14.90 -4 2 -1 320.27 15.10 5 -2 1 492.85 21.80 -5 -2 -1 473.85 22.30 -5 2 -1 486.95 21.00 -5 2 -1 506.15 22.60 6 -2 1 61.99 3.80 -6 -2 -1 58.09 3.00 -6 -2 -1 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107.09 5.50 0 -2 -9 118.39 5.20 0 -2 9 124.09 5.70 0 2 -9 110.39 5.70 1 -2 9 8.80 1.10 1 -2 9 12.20 1.20 -1 2 -9 10.00 1.30 2 -2 9 11.80 1.20 -2 -2 -9 9.80 1.00 -2 2 -9 12.80 1.70 -3 -2 -9 126.59 6.40 3 -2 9 127.19 6.50 -3 2 -9 133.09 7.00 4 -2 9 0.90 0.40 4 -2 9 0.50 0.70 4 -2 9 0.50 0.90 4 -2 9 0.90 0.60 -4 -2 -9 1.20 0.90 -4 2 -9 2.00 1.40 4 2 9 0.40 0.50 4 2 9 0.70 0.40 5 -2 9 15.10 2.10 5 -2 9 16.10 1.80 5 -2 9 15.80 1.50 5 2 9 17.90 1.80 5 2 9 14.60 1.30 -5 2 -9 15.20 1.10 6 -2 9 65.39 3.70 6 -2 9 72.39 4.50 6 -2 9 58.89 4.70 -6 2 -9 63.59 3.30 6 2 9 69.59 4.30 7 -2 9 17.00 1.70 7 -2 9 20.60 2.30 7 2 9 18.80 2.10 -7 2 -9 18.30 1.40 -8 -2 -9 94.49 4.60 8 -2 9 82.19 4.60 8 -2 9 92.99 5.70 -8 2 -9 90.09 4.50 8 2 9 89.29 5.40 9 -2 9 5.60 1.30 -9 -2 -9 7.10 0.90 9 2 9 7.20 1.40 -9 2 -9 7.20 0.90 10 -2 9 6.80 1.30 -10 2 -9 6.70 0.80 -10 -3 9 24.60 1.70 -10 3 9 32.00 1.90 -9 -3 9 40.40 2.40 -9 -3 9 41.10 2.60 -9 -3 9 45.00 2.60 -9 3 9 44.70 2.60 -8 -3 9 345.57 15.10 -8 -3 9 324.97 15.10 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-9 62.09 3.40 8 -3 9 60.09 3.60 8 -3 9 63.09 4.40 -8 3 -9 66.09 3.40 8 3 9 63.49 4.20 -9 -3 -9 -1.00 0.40 9 -3 9 -0.20 0.70 -9 3 -9 0.00 0.40 -10 -4 9 243.08 11.20 -10 4 9 270.97 11.40 -9 -4 9 4.40 0.80 -9 -4 9 6.10 0.80 -9 4 9 5.90 0.90 -8 -4 9 39.30 2.50 -8 4 9 39.90 2.50 -7 -4 9 131.69 6.60 -7 -4 9 135.29 6.60 -7 4 9 139.09 6.50 -6 -4 9 271.37 12.10 -6 -4 9 264.67 12.00 -6 4 9 263.07 11.90 -5 -4 9 34.10 2.10 -5 -4 9 31.10 2.00 5 -4 -9 31.80 2.80 -5 4 9 33.20 2.00 -4 -4 9 15.10 1.20 4 -4 -9 10.60 2.30 -4 -4 9 11.00 1.20 -3 -4 9 3.20 0.60 -3 -4 9 4.70 1.40 -2 -4 9 377.76 17.40 -2 -4 9 378.56 17.50 -2 4 9 385.36 16.30 -1 -4 9 680.63 29.90 0 -4 -9 87.09 4.30 0 -4 9 81.49 4.80 1 -4 9 130.89 6.70 1 4 9 121.69 5.70 2 -4 9 320.57 15.90 -2 -4 -9 343.37 15.30 2 -4 9 344.57 15.80 2 4 9 326.17 14.50 2 4 9 345.97 14.50 -2 4 -9 337.27 15.90 3 -4 9 5.60 1.50 3 -4 9 7.60 1.30 3 -4 9 6.30 0.90 3 4 9 8.70 0.90 4 -4 9 20.00 2.00 4 -4 9 19.40 2.50 4 4 9 17.30 1.30 -4 4 -9 17.40 1.30 4 4 9 18.70 1.80 5 -4 9 58.79 4.80 5 -4 9 69.09 4.50 5 4 9 70.19 4.30 -5 4 -9 65.69 3.40 6 -4 9 1.00 0.90 6 -4 9 0.50 0.60 -6 -4 -9 0.50 0.40 -6 4 -9 1.00 0.50 6 4 9 0.70 0.70 7 -4 9 211.88 10.90 7 -4 9 201.38 9.80 -7 -4 -9 205.98 9.60 -7 4 -9 212.88 9.50 8 -4 9 27.70 2.10 -8 -4 -9 27.90 2.00 8 -4 9 30.00 2.80 -8 4 -9 27.80 1.90 9 -4 9 67.99 4.20 -9 -4 -9 59.59 3.40 -9 4 -9 63.19 3.30 -9 -5 9 34.20 2.00 -9 -5 9 33.00 2.20 -9 5 9 32.60 2.00 -8 -5 9 14.90 1.50 -8 5 9 15.50 1.40 -7 -5 9 169.38 7.80 -7 5 9 152.58 7.50 6 -5 -9 19.80 2.60 -6 -5 9 20.30 1.70 5 -5 -9 11.80 2.10 -5 -5 9 11.90 1.30 4 -5 -9 38.50 3.90 -4 -5 9 29.90 3.80 -4 -5 9 46.80 2.40 -3 -5 9 32.20 3.70 -3 -5 9 45.00 2.30 3 -5 -9 27.60 3.70 -2 -5 9 99.59 6.70 -2 -5 9 113.59 5.20 -1 -5 9 324.37 15.90 -1 -5 9 301.87 14.10 -1 5 9 337.87 13.90 0 -5 9 6.30 0.90 0 -5 9 7.60 1.70 0 5 9 7.50 0.70 1 -5 9 3.00 1.10 1 -5 9 1.70 0.60 1 -5 9 2.90 1.00 1 5 9 3.80 0.50 1 5 9 2.30 0.40 2 -5 9 16.70 1.90 2 -5 9 19.30 2.30 2 -5 9 16.30 1.40 2 5 9 19.90 1.20 -3 -5 -9 28.70 1.70 3 -5 9 30.60 3.10 3 -5 9 27.20 2.50 3 5 9 29.00 1.70 -4 -5 -9 19.10 1.30 4 -5 9 17.50 2.30 4 -5 9 14.90 2.60 -4 5 -9 17.70 1.30 4 5 9 15.90 1.20 5 -5 9 3.50 1.50 5 -5 9 3.50 1.20 -5 -5 -9 3.60 0.70 -5 5 -9 3.70 0.60 -6 -5 -9 10.00 1.20 6 -5 9 10.90 1.50 6 -5 9 9.90 1.90 -6 5 -9 10.70 1.10 -7 -5 -9 98.59 5.10 7 -5 9 103.19 6.30 7 -5 9 100.59 5.30 -7 5 -9 102.39 5.00 -8 -5 -9 52.19 3.20 8 -5 9 60.09 4.10 8 -5 9 57.19 3.30 -8 5 -9 59.49 3.10 -9 -5 -9 53.99 2.90 9 -5 9 56.49 3.60 -9 5 -9 50.09 2.70 -9 -6 9 4.00 0.60 -9 -6 9 3.30 0.70 -8 -6 9 208.78 9.70 -7 -6 9 1.00 0.60 -6 -6 9 266.17 12.20 6 -6 -9 266.37 13.20 -5 -6 9 73.59 4.00 5 -6 -9 72.29 5.30 -4 -6 9 46.80 2.60 -4 -6 9 33.70 4.20 4 -6 -9 39.20 4.30 -3 -6 9 30.50 3.70 -3 -6 9 31.40 2.00 3 -6 -9 21.40 3.50 -2 -6 9 1.70 1.30 -2 -6 9 1.70 0.60 -1 -6 9 20.40 2.60 -1 -6 9 15.60 1.40 0 -6 9 96.79 6.20 0 -6 9 87.89 4.80 0 6 9 107.29 4.50 1 -6 9 20.40 2.30 1 -6 9 22.40 2.60 1 -6 9 19.70 1.80 1 6 9 23.00 1.30 2 -6 9 29.40 2.60 2 -6 9 25.90 2.80 2 6 9 29.30 1.70 -3 -6 -9 1.10 0.50 3 -6 9 1.00 0.80 3 -6 9 3.30 1.40 3 6 9 1.30 0.40 -3 6 -9 2.20 0.60 4 -6 9 49.99 4.50 4 -6 9 48.90 3.70 -4 -6 -9 50.09 2.80 -4 6 -9 47.70 2.70 -5 -6 -9 39.30 2.40 5 -6 9 36.80 3.30 5 -6 9 36.10 3.90 -5 6 -9 37.00 2.20 -6 -6 -9 34.70 2.30 6 -6 9 36.00 3.20 -6 6 -9 32.20 2.10 7 -6 9 61.19 4.30 -7 -6 -9 59.99 3.40 7 -6 9 61.49 3.60 -7 6 -9 58.99 3.20 8 -6 9 9.90 1.20 8 -6 9 10.80 1.60 -8 -6 -9 9.50 1.10 -8 6 -9 9.00 1.00 -8 -7 9 7.20 1.00 -8 -7 9 7.70 0.90 -7 -7 9 117.99 5.80 7 -7 -9 111.19 6.40 6 -7 -9 146.49 8.10 -6 -7 9 141.09 7.10 -5 -7 9 124.49 8.40 -5 -7 9 141.09 6.80 5 -7 -9 151.48 8.50 4 -7 -9 191.58 11.40 -4 -7 9 197.08 9.10 -4 -7 9 192.18 11.30 -3 -7 9 100.19 7.20 -3 -7 9 101.19 5.10 -2 -7 9 184.08 10.40 -2 -7 9 172.58 8.30 -1 -7 9 218.18 10.30 -1 -7 9 236.58 12.40 0 -7 9 168.28 9.30 0 -7 9 146.79 7.30 1 -7 9 0.40 0.90 1 -7 9 0.30 0.90 2 -7 9 18.50 2.60 2 7 9 16.50 1.20 3 -7 9 168.98 8.80 3 -7 9 169.38 9.80 3 7 9 154.28 7.30 4 -7 9 15.70 2.20 4 -7 9 17.30 3.00 -4 -7 -9 16.80 1.60 5 -7 9 1.30 1.00 -5 -7 -9 0.50 0.60 6 -7 9 37.60 3.20 6 -7 9 34.00 2.50 -6 -7 -9 34.40 2.30 7 -7 9 21.60 2.30 7 -7 9 18.40 1.80 -7 -7 -9 19.40 1.60 8 -7 9 25.80 2.20 -8 -7 -9 21.80 1.70 -7 -8 9 8.60 1.20 7 -8 -9 5.10 1.30 -7 -8 9 6.70 0.90 -6 -8 9 -0.90 0.40 -6 -8 9 0.00 0.50 6 -8 -9 0.40 1.00 5 -8 -9 152.98 8.30 -5 -8 9 136.49 6.80 -5 -8 9 126.29 8.20 -4 -8 9 42.80 2.70 4 -8 -9 42.30 4.60 -4 -8 9 42.20 4.20 -3 -8 9 11.80 1.40 -3 -8 9 10.30 2.40 3 -8 -9 8.00 2.80 2 -8 -9 1.80 2.10 -2 -8 9 8.60 2.10 -2 -8 9 8.50 1.10 -1 -8 9 12.60 2.40 -1 -8 9 12.60 1.80 1 -8 9 0.50 1.00 -1 -8 -9 -0.20 1.50 1 -8 9 0.20 1.10 2 -8 9 0.30 0.90 2 -8 9 1.10 1.00 -2 -8 -9 -0.20 1.70 -3 -8 -9 1.90 2.50 3 -8 9 8.60 1.60 3 -8 9 8.20 2.10 4 -8 9 70.89 5.60 4 -8 9 75.99 4.90 -5 -8 -9 9.30 3.90 6 -8 9 5.80 1.00 -6 -8 -9 4.90 0.90 6 -8 9 5.10 1.20 -6 -8 -9 1.50 3.10 7 -8 9 35.10 2.70 7 -8 9 34.70 2.20 6 -9 -9 20.40 2.30 -6 -9 9 22.50 1.70 -5 -9 9 102.99 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1.70 1.00 0 -11 9 6.00 1.50 0 -11 -9 6.80 2.60 1 -11 9 65.79 4.60 -1 -11 -9 66.29 4.90 -2 -11 -9 73.49 5.50 -10 0 10 25.40 1.80 -9 0 10 0.00 0.50 -8 0 10 17.50 1.50 -7 0 10 0.00 0.50 -7 0 10 -0.50 0.40 -6 0 10 215.28 9.70 -6 0 10 214.08 9.60 -5 0 10 0.90 0.90 -5 0 10 2.10 0.40 -5 0 10 0.30 0.30 -4 0 10 12.30 1.60 -3 0 10 -0.20 0.50 -3 0 10 0.10 0.40 2 0 -10 271.57 12.30 -2 0 10 275.17 11.80 -2 0 10 275.67 12.40 -2 0 10 280.87 11.80 -1 0 10 -0.20 0.30 1 0 -10 0.00 0.30 1 0 -10 0.00 0.30 0 0 -10 300.67 13.00 0 0 -10 304.87 13.10 0 0 10 294.67 13.00 1 0 10 0.20 0.20 -1 0 -10 0.70 0.40 2 0 10 239.58 10.50 -2 0 -10 240.38 11.00 -3 0 -10 2.60 1.00 -4 0 -10 53.19 3.70 4 0 10 54.69 3.40 -4 0 -10 57.39 2.70 4 0 10 54.79 3.90 4 0 10 51.39 2.90 5 0 10 0.10 0.70 5 0 10 0.20 0.40 -5 0 -10 0.10 0.30 5 0 10 -0.10 0.60 6 0 10 38.00 2.40 -6 0 -10 36.10 2.20 6 0 10 40.90 3.00 7 0 10 0.00 0.70 -7 0 -10 0.80 0.50 7 0 10 0.50 0.50 8 0 10 32.70 2.90 -8 0 -10 33.30 2.10 -9 0 -10 0.10 0.50 -9 0 -10 0.20 0.50 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10 6.90 0.90 -6 -2 10 109.79 5.30 -6 -2 10 105.39 5.20 -6 2 10 108.39 5.20 -5 -2 10 3.70 0.70 -5 -2 10 5.50 1.60 -5 -2 10 4.90 0.70 -5 2 10 4.50 0.70 -4 -2 10 784.82 33.50 -4 -2 10 815.92 33.80 -4 -2 10 695.23 32.60 -3 -2 10 127.59 6.30 -3 -2 10 122.59 6.50 2 -2 -10 810.12 38.10 -2 -2 10 934.91 38.40 -2 -2 10 933.81 38.60 -1 -2 10 6.60 1.00 1 -2 -10 5.30 0.60 1 -2 -10 5.20 0.80 -1 -2 10 6.20 1.00 -1 -2 10 8.10 1.00 0 -2 10 3.30 0.80 0 -2 -10 2.80 0.40 0 -2 10 2.20 0.60 1 -2 10 54.69 3.20 1 -2 10 64.19 3.40 -1 -2 -10 60.39 2.90 -1 2 -10 59.19 3.50 2 -2 10 48.40 2.90 -2 -2 -10 48.90 2.70 -2 2 -10 47.80 3.20 -3 -2 -10 935.71 40.00 3 -2 10 944.31 40.10 3 2 10 887.81 39.40 -3 2 -10 1009.60 40.80 3 2 10 856.01 40.10 -4 -2 -10 375.46 18.20 4 -2 10 392.06 18.80 4 -2 10 405.66 18.10 4 -2 10 405.56 17.50 4 2 10 399.66 17.30 4 2 10 414.56 18.00 -4 2 -10 389.96 18.90 5 -2 10 113.29 5.40 5 -2 10 102.89 6.50 5 -2 10 109.49 6.00 5 2 10 102.99 5.20 5 2 10 111.59 6.00 -5 2 -10 102.19 5.00 6 -2 10 -0.10 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10.30 3 3 21 222.88 10.10 4 -3 21 75.49 4.20 4 -3 21 74.79 5.90 4 -3 21 75.89 4.70 4 3 21 72.79 4.00 5 -3 21 109.59 5.60 5 -3 21 100.59 7.20 5 -3 21 108.79 6.20 5 3 21 106.09 5.30 -5 3 -21 106.09 5.20 6 -3 21 9.70 1.60 6 -3 21 8.60 1.20 6 -3 21 7.30 1.90 6 3 21 8.90 1.00 -6 3 -21 7.40 0.90 7 -3 21 55.49 3.70 -7 -3 -21 61.29 3.10 7 -3 21 59.89 3.30 -7 3 -21 58.29 3.00 -8 -4 21 36.10 2.10 -7 -4 21 0.80 0.50 -7 -4 21 0.30 0.60 -6 -4 21 1.80 0.70 -6 -4 21 2.20 0.60 -5 -4 21 45.90 2.60 -5 -4 21 40.70 2.80 -4 -4 21 21.10 1.80 -4 -4 21 19.80 1.60 -3 -4 21 1.90 0.70 -3 -4 21 2.00 0.60 -3 4 21 3.00 0.70 -3 4 21 1.60 0.60 -2 -4 21 32.50 2.10 -2 -4 21 21.70 1.70 -2 4 21 24.60 1.70 -2 4 21 21.80 1.50 -1 -4 21 5.60 1.00 -1 -4 21 7.30 1.90 -1 -4 21 5.30 0.80 -1 4 21 5.50 0.80 -1 4 21 5.70 0.80 0 -4 21 13.30 2.50 0 -4 21 14.20 1.60 0 4 21 12.50 1.30 0 4 21 11.50 1.20 1 -4 21 0.20 0.50 1 -4 21 0.80 0.60 1 -4 21 -0.80 0.90 1 4 21 0.60 0.40 1 4 21 0.60 0.40 2 -4 21 22.20 3.50 2 -4 21 20.30 1.80 2 -4 21 21.90 1.80 2 4 21 18.00 1.50 2 4 21 18.20 1.50 3 -4 21 8.70 2.20 3 -4 21 8.50 1.30 3 4 21 8.40 1.10 3 4 21 6.40 0.90 4 -4 21 2.50 0.80 4 -4 21 2.50 1.40 4 4 21 1.80 0.70 5 -4 21 0.00 1.00 5 -4 21 0.40 0.80 5 -4 21 -0.40 0.60 5 4 21 0.30 0.50 -5 4 -21 -0.20 0.40 -6 -4 -21 317.27 14.10 6 -4 21 333.17 14.40 6 -4 21 310.27 14.90 6 -4 21 320.67 16.10 6 4 21 296.57 14.00 -6 4 -21 340.87 14.10 7 -4 21 15.80 1.80 7 -4 21 19.80 1.50 -7 -4 -21 18.20 1.30 -8 -5 21 0.00 0.30 -7 -5 21 0.80 0.60 -7 -5 21 1.30 0.50 -6 -5 21 4.20 0.80 -6 -5 21 4.30 0.80 -5 -5 21 195.78 8.80 -5 -5 21 186.38 9.00 -4 -5 21 23.90 1.90 -4 -5 21 23.40 1.70 -3 -5 21 126.69 6.10 -3 -5 21 132.69 6.60 -2 -5 21 135.39 6.70 -2 -5 21 134.09 8.20 -2 -5 21 127.79 6.20 -2 5 21 136.09 6.10 -2 5 21 130.49 6.20 -1 -5 21 19.60 1.90 -1 -5 21 20.30 2.90 -1 5 21 17.70 1.50 -1 5 21 17.90 1.40 0 -5 21 53.69 4.70 0 -5 21 52.69 3.20 0 5 21 50.19 2.80 0 5 21 49.20 2.80 1 -5 21 10.10 1.40 1 -5 21 10.60 2.40 1 5 21 9.60 1.10 1 5 21 11.20 1.20 2 -5 21 5.00 1.90 2 -5 21 4.80 1.00 2 -5 21 4.60 1.00 2 5 21 4.90 0.80 2 5 21 5.30 0.80 3 -5 21 281.67 15.20 3 -5 21 277.17 12.80 3 5 21 279.37 12.50 4 -5 21 1.60 0.70 4 -5 21 1.60 1.30 4 5 21 0.60 0.50 -4 5 -21 1.40 0.60 -5 -5 -21 191.08 9.50 5 -5 21 227.68 10.00 5 -5 21 229.08 12.00 5 -5 21 181.08 11.70 5 5 21 219.28 9.60 -5 5 -21 229.68 9.70 6 -5 21 60.69 4.60 6 -5 21 51.79 3.60 -6 -5 -21 57.99 3.10 6 -5 21 64.19 3.40 -6 5 -21 65.99 3.10 -7 -6 21 0.50 0.40 -7 -6 21 0.50 0.50 -6 -6 21 103.49 5.00 -6 -6 21 106.49 5.30 -5 -6 21 9.50 1.20 -5 -6 21 10.10 1.10 -4 -6 21 27.30 2.00 -4 -6 21 25.50 1.70 -3 -6 21 22.40 1.60 -3 -6 21 27.70 2.00 -2 -6 21 107.79 5.50 -2 -6 21 101.09 6.90 -1 -6 21 22.20 1.90 -1 -6 21 18.60 3.00 -1 6 21 23.10 1.60 0 -6 21 12.00 2.50 0 -6 21 11.00 1.40 0 6 21 11.10 1.10 0 6 21 10.10 1.10 1 -6 21 23.70 2.00 1 -6 21 26.30 3.30 1 6 21 22.80 1.60 2 -6 21 106.39 7.40 2 -6 21 98.09 5.60 2 6 21 104.09 5.00 3 -6 21 9.60 2.30 3 -6 21 8.00 1.10 3 6 21 8.80 1.00 4 -6 21 0.20 0.60 4 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31.10 2.20 7 -5 2 31.40 3.10 -7 5 -2 31.00 2.00 -8 -5 -2 4.80 0.90 8 -5 2 4.90 1.00 8 -5 2 3.60 1.40 -8 5 -2 4.70 0.80 -9 -5 -2 45.10 2.90 9 -5 2 58.29 3.80 -9 5 -2 52.39 2.80 9 -6 -2 18.60 2.10 -9 -6 2 18.80 1.50 -8 -6 2 0.70 0.60 8 -6 -2 1.40 1.00 -8 6 2 0.50 0.50 7 -6 -2 0.80 1.00 -7 -6 2 1.40 0.60 6 -6 -2 28.30 3.00 -6 -6 2 30.70 2.20 5 -6 -2 140.09 8.00 -5 -6 2 136.29 6.70 -4 -6 2 66.69 3.50 4 -6 -2 63.69 5.00 3 -6 -2 6.20 2.10 -3 -6 2 1.80 1.60 -3 -6 2 7.60 0.90 2 -6 -2 8.00 2.10 2 -6 -2 11.30 2.40 -2 -6 2 11.80 1.00 -1 -6 2 2.60 1.50 1 -6 -2 3.70 1.60 0 -6 -2 1.00 1.10 0 -6 -2 -0.90 0.80 0 -6 2 -1.10 0.90 -1 -6 -2 38.40 2.80 1 -6 2 23.10 3.20 1 -6 2 30.50 3.30 -2 -6 -2 9.10 1.00 2 -6 2 10.40 2.00 2 -6 2 8.00 2.10 3 -6 2 114.99 7.00 -3 -6 -2 112.29 5.30 3 -6 2 108.69 6.60 4 -6 2 41.70 3.50 -4 -6 -2 38.10 2.40 -5 -6 -2 0.30 0.50 5 -6 2 0.20 0.80 -6 -6 -2 80.19 4.40 6 -6 2 86.59 5.60 -6 6 -2 79.69 4.10 7 -6 2 54.79 4.10 -7 -6 -2 47.50 3.00 -7 6 -2 46.90 2.70 8 -6 2 34.40 3.00 -8 -6 -2 31.10 2.10 8 -6 2 28.00 2.20 -8 6 -2 26.40 1.90 -9 -6 -2 74.99 3.80 9 -6 2 80.89 4.50 -9 6 -2 62.69 3.50 8 -7 -2 0.80 0.90 -8 -7 2 0.20 0.50 -7 -7 2 54.69 3.30 7 -7 -2 55.59 4.20 6 -7 -2 95.89 6.10 -6 -7 2 90.29 5.00 5 -7 -2 109.49 6.70 -5 -7 2 102.69 5.40 -4 -7 2 91.19 4.70 4 -7 -2 91.79 6.40 -3 -7 2 118.69 5.60 3 -7 -2 109.79 7.70 -2 -7 2 64.09 3.40 2 -7 -2 69.39 5.20 -1 -7 2 2.40 1.80 1 -7 -2 3.40 1.80 0 -7 2 8.20 2.40 1 -7 2 75.29 5.70 2 -7 2 20.70 3.30 2 -7 2 22.80 2.70 3 -7 2 124.99 7.70 -3 -7 -2 118.79 5.80 3 -7 2 119.89 7.40 -4 -7 -2 -0.30 0.50 4 -7 2 -0.20 1.00 -4 -7 -2 -2.00 2.00 5 -7 2 57.69 4.40 -5 -7 -2 62.29 3.50 -6 -7 -2 0.80 0.60 6 -7 2 0.30 0.90 -6 -7 -2 -0.10 3.10 7 -7 2 20.50 2.70 -7 -7 -2 17.90 1.70 -8 -7 -2 0.80 0.60 8 -7 2 0.20 0.90 8 -7 2 0.70 0.60 -8 -8 2 25.80 1.80 7 -8 -2 44.50 3.50 -7 -8 2 42.60 2.70 6 -8 -2 3.90 1.40 -6 -8 2 4.80 0.90 -6 -8 2 1.90 2.60 -5 -8 2 81.69 4.50 5 -8 -2 85.19 5.60 4 -8 -2 88.79 6.10 -4 -8 2 81.59 4.50 -3 -8 2 9.80 1.20 3 -8 -2 10.80 2.60 -3 -8 2 4.10 2.90 -2 -8 2 105.09 8.70 2 -8 -2 145.09 8.70 1 -8 -2 35.10 4.50 -1 -8 2 47.30 5.20 0 -8 -2 6.00 2.30 0 -8 2 7.50 2.40 0 -8 2 16.60 3.30 -1 -8 -2 0.70 1.60 1 -8 2 3.90 1.60 1 -8 2 1.30 1.80 2 -8 2 18.10 3.10 2 -8 2 19.20 2.60 3 -8 2 191.48 10.80 3 -8 2 204.08 11.00 4 -8 2 55.89 4.40 -4 -8 -2 54.19 3.20 -5 -8 -2 4.70 3.60 -5 -8 -2 10.10 1.30 5 -8 2 10.10 1.90 -6 -8 -2 16.70 1.60 6 -8 2 15.30 2.10 -6 -8 -2 5.10 3.50 -7 -8 -2 -0.40 2.30 -7 -8 -2 2.00 0.70 7 -8 2 2.10 1.00 7 -9 -2 9.90 1.50 6 -9 -2 55.29 3.70 -6 -9 2 39.20 4.30 -6 -9 2 49.10 2.90 -5 -9 2 128.29 6.10 5 -9 -2 137.59 7.30 -5 -9 2 103.09 8.70 -4 -9 2 47.90 6.20 4 -9 -2 60.49 4.50 -3 -9 2 86.09 8.00 3 -9 -2 109.19 7.00 -2 -9 2 7.80 2.90 2 -9 -2 9.00 2.10 -2 -9 2 9.80 3.00 2 -9 -2 9.00 2.70 1 -9 -2 108.29 7.30 -1 -9 2 107.59 8.00 0 -9 2 5.50 2.50 0 -9 -2 6.40 2.50 0 -9 2 8.10 2.20 0 -9 -2 6.50 2.80 -1 -9 -2 14.80 3.60 1 -9 2 19.20 3.30 1 -9 2 23.80 2.90 2 -9 2 22.20 3.20 -2 -9 -2 12.70 3.90 2 -9 2 22.10 2.80 -3 -9 -2 5.20 3.30 3 -9 2 12.40 2.20 3 -9 2 11.00 2.20 4 -9 2 3.60 1.30 -4 -9 -2 4.60 3.40 -5 -9 -2 11.10 3.80 5 -9 2 18.10 2.30 -6 -9 -2 11.00 1.20 -6 -9 -2 6.00 2.80 6 -9 2 11.30 1.70 5 -10 -2 13.70 1.80 -5 -10 2 12.60 2.40 -4 -10 2 150.88 9.50 4 -10 -2 147.29 8.00 3 -10 -2 31.50 3.30 -3 -10 2 31.40 4.10 2 -10 -2 11.70 2.50 -2 -10 2 14.40 3.00 1 -10 -2 20.10 3.50 -1 -10 2 17.10 3.30 1 -10 -2 25.00 3.00 -5 -2 4 661.13 28.30 -5 -2 4 672.93 29.40 -5 -2 4 614.04 28.20 -5 -2 4 667.13 29.60 -5 2 4 653.53 29.50 -5 2 4 706.13 28.30 -4 -2 4 19.30 1.80 -4 -2 4 20.10 1.90 -4 2 4 20.90 1.90 -3 -2 4 9.50 1.20 -3 -2 4 11.90 1.50 -3 2 4 11.50 1.20 -2 -2 4 154.58 7.30 -2 -2 4 162.88 7.40 2 -2 -4 151.78 7.30 -2 2 4 158.28 7.20 2 2 -4 151.38 7.30 -1 -2 4 1900.11 78.49 1 -2 -4 1779.72 78.39 1 2 -4 1880.71 78.49 0 -2 4 603.04 24.90 0 -2 4 562.94 25.00 0 2 -4 569.64 24.90 1 -2 4 1.50 0.50 -1 -2 -4 1.20 0.20 1 -2 4 1.00 0.40 -1 2 -4 1.40 0.50 -2 -2 -4 18.00 1.40 -2 -2 -4 17.60 1.10 2 2 4 18.00 1.10 -2 2 -4 16.40 1.50 -3 -2 -4 12.10 1.30 3 2 4 15.00 1.10 -3 2 -4 14.50 1.60 -4 -2 -4 509.25 22.70 -4 2 -4 507.25 23.00 -5 -2 -4 83.59 5.20 5 -2 4 86.59 4.90 -5 2 -4 85.99 4.00 5 2 4 84.79 4.70 6 -2 4 59.49 3.90 -6 -2 -4 53.79 2.90 -6 2 -4 58.79 2.90 6 2 4 57.39 3.70 -7 -2 -4 23.90 1.60 -7 -2 -4 23.00 1.60 7 -2 4 23.50 2.40 7 -2 4 22.20 1.80 7 2 4 25.80 2.30 -7 2 -4 25.10 1.60 -8 -2 -4 42.10 2.50 -8 -2 -4 38.60 2.40 8 -2 4 44.40 3.40 -8 2 -4 40.20 2.40 8 2 4 41.10 3.10 9 -2 4 4.60 1.30 -9 -2 -4 4.00 0.80 -9 2 -4 4.60 0.70 -10 -2 -4 146.39 7.30 10 -2 4 164.98 8.10 -10 2 -4 171.68 7.40 -10 -3 4 8.80 1.00 -10 -3 4 13.20 1.20 -10 3 4 14.40 1.30 -9 -3 4 6.00 1.00 -9 3 4 6.30 0.90 -8 -3 4 56.79 3.20 -8 -3 4 51.49 3.10 -8 3 4 58.79 3.10 -7 -3 4 192.78 9.10 7 -3 -4 198.98 10.10 -7 -3 4 207.58 9.30 -7 3 4 203.88 9.20 6 -3 -4 18.80 2.00 -6 -3 4 19.10 1.40 -6 -3 4 16.20 1.50 -6 3 4 21.40 1.40 5 -3 -4 25.90 2.20 -5 -3 4 28.70 1.70 -5 -3 4 22.90 1.60 -5 3 4 25.00 2.60 -5 3 4 27.70 1.60 -4 -3 4 147.49 7.40 -4 -3 4 134.49 7.20 -4 3 4 138.79 7.20 -3 -3 4 28.00 2.20 -3 -3 4 25.10 2.00 -3 3 4 24.90 1.90 -2 -3 4 164.78 7.80 -2 3 4 167.38 7.70 1 -3 -4 144.49 7.20 -1 -3 4 158.98 7.20 1 3 -4 153.88 7.30 0 -3 4 186.68 8.70 0 -3 -4 186.48 8.50 1 -3 4 1226.48 54.59 -1 -3 -4 1303.87 54.19 -1 3 -4 1301.27 54.69 -2 -3 -4 12.40 1.00 -2 3 -4 12.50 1.60 -3 -3 -4 702.23 31.50 -3 -3 -4 735.73 31.00 -3 3 -4 729.83 31.90 4 -3 4 86.59 4.80 -4 -3 -4 87.39 5.00 -4 3 -4 84.19 5.40 4 3 4 81.89 4.60 -4 3 -4 86.09 4.00 5 -3 4 15.70 1.90 -5 3 -4 14.50 1.10 5 3 4 14.80 1.60 -6 -3 -4 21.00 1.40 6 -3 4 19.60 2.20 -6 3 -4 21.90 1.40 6 3 4 19.40 2.00 7 -3 4 49.30 3.00 7 -3 4 54.99 3.90 -7 -3 -4 53.19 2.90 7 3 4 48.80 3.50 -7 3 -4 51.29 2.80 8 -3 4 23.60 2.50 -8 -3 -4 21.60 1.70 8 -3 4 20.40 1.90 8 3 4 20.20 2.20 -8 3 -4 23.10 1.60 -9 -3 -4 16.50 1.50 9 -3 4 19.30 2.40 -9 3 -4 16.40 1.40 -10 -3 -4 0.30 0.50 10 -3 4 1.20 1.00 -10 3 -4 0.10 0.40 -10 -4 4 16.80 1.40 -10 4 4 17.70 1.30 -9 -4 4 4.20 0.80 -9 4 4 4.10 0.80 -8 -4 4 90.19 4.80 8 -4 -4 90.39 5.60 -8 4 4 95.29 4.70 -7 -4 4 0.00 0.50 7 -4 -4 0.70 0.90 -7 4 4 0.40 0.50 -6 -4 4 -0.20 0.40 6 -4 -4 0.70 0.80 -6 4 4 0.40 0.40 5 -4 -4 244.38 11.70 -5 -4 4 232.68 10.70 -5 4 4 238.78 10.60 4 -4 -4 48.40 3.80 -4 -4 4 50.49 2.70 -4 -4 4 51.39 3.50 -4 -4 4 52.39 3.80 -4 4 4 49.20 3.40 -3 -4 4 44.80 3.20 -3 -4 4 44.10 3.00 -2 -4 4 440.86 19.70 -1 -4 4 0.50 0.50 0 -4 4 368.46 16.90 0 -4 -4 383.76 16.70 1 -4 4 1737.93 75.49 -1 -4 -4 1798.42 74.99 -2 -4 -4 116.89 5.70 2 -4 4 120.39 6.40 -2 4 -4 121.89 6.40 3 -4 4 717.33 30.70 -3 -4 -4 672.23 30.40 3 -4 4 655.33 30.30 -3 4 -4 704.43 30.60 -4 -4 -4 9.90 2.00 4 -4 4 8.60 1.40 -4 -4 -4 11.20 0.90 4 4 4 8.70 1.30 -4 4 -4 11.30 0.90 5 -4 4 161.58 8.40 -5 -4 -4 162.38 7.30 -5 4 -4 156.58 7.20 5 4 4 157.08 8.00 -6 -4 -4 96.09 4.70 6 -4 4 93.89 5.70 -6 4 -4 94.89 4.60 6 4 4 87.49 5.30 -7 -4 -4 66.79 3.60 7 -4 4 69.69 4.70 -7 4 -4 63.99 3.50 8 -4 4 125.29 6.70 -8 -4 -4 135.89 6.60 8 -4 4 144.79 7.80 -8 4 -4 136.79 6.50 9 -4 4 57.59 4.00 -9 -4 -4 58.89 3.20 -9 4 -4 55.89 3.10 -10 -4 -4 -0.20 0.40 -10 4 -4 0.50 0.40 -9 -5 4 54.89 3.10 -9 5 4 56.69 3.00 8 -5 -4 183.48 9.50 -8 5 4 180.48 8.40 -7 -5 4 46.00 2.80 7 -5 -4 45.10 3.60 -7 5 4 41.00 2.60 6 -5 -4 30.30 2.90 -6 -5 4 31.00 2.10 -6 5 4 29.60 1.90 ; _shelx_hkl_checksum 84779 _shelx_res_file ; TITL 2015_november_prabhukumar_o2_0_a New: P21/n /n shelx.res created by SHELXL-2018/3 at 14:02:59 on 23-Sep-2022 CELL 1.54178 9.5219 10.1010 30.7050 90.000 96.666 90.000 ZERR 4 0.0002 0.0002 0.0008 0.000 0.001 0.000 LATT 1 SYMM 0.50000 - X , 0.50000 + Y , 0.50000 - Z SFAC C H O UNIT 152 112 24 SIZE 0.32 0.28 0.21 L.S. 10 FMAP 2 PLAN -20 ACTA 50 BOND $H HTAB C17A O1_$1 EQIV $1 x,y,z HTAB C27A O4_$2 EQIV $2 x,y,z HTAB C9A O5_$3 EQIV $3 -x+1,-y+1,-z HTAB C21A O2_$4 EQIV $4 -x+1/2+1,+y+1/2,-z+1/2 CONF TEMP 29 WGHT 0.099700 0.566400 FVAR 0.41054 RESI 0 O1 3 0.589393 0.433825 0.050179 11.00000 0.02065 0.03455 = 0.01410 -0.00297 0.00119 0.00597 O2 3 0.776342 0.382866 0.099264 11.00000 0.02004 0.04044 = 0.02068 -0.00271 -0.00011 0.00648 O3 3 0.584528 0.476093 0.246036 11.00000 0.02030 0.04396 = 0.01586 -0.00179 0.00033 0.00451 O4 3 0.509276 0.184763 0.029815 11.00000 0.01684 0.03023 = 0.02118 0.00666 0.00479 0.00246 O5 3 0.344970 0.272998 -0.020873 11.00000 0.02303 0.03454 = 0.01672 0.00254 0.00134 0.00067 O6 3 0.258789 0.134232 0.164750 11.00000 0.01902 0.04172 = 0.01510 0.00168 0.00228 0.00178 C1A 1 0.615131 0.239680 0.007111 11.00000 0.01499 0.02861 = 0.01666 0.00529 0.00145 0.00048 C2A 1 0.678351 0.168300 -0.022590 11.00000 0.02012 0.02181 = 0.02166 0.00187 0.00133 -0.00037 AFIX 43 H2A 2 0.649084 0.082186 -0.029440 11.00000 -1.20000 AFIX 0 C3A 1 0.789708 0.226284 -0.043145 11.00000 0.01813 0.02757 = 0.01511 0.00118 -0.00019 0.00100 C4A 1 0.863732 0.154179 -0.072746 11.00000 0.02548 0.02430 = 0.02330 -0.00286 0.00364 -0.00035 AFIX 43 H4A 2 0.838208 0.067021 -0.079451 11.00000 -1.20000 AFIX 0 C5A 1 0.972321 0.210794 -0.091653 11.00000 0.02251 0.03415 = 0.02025 -0.00247 0.00501 0.00228 AFIX 43 H5A 2 1.021228 0.161481 -0.110563 11.00000 -1.20000 AFIX 0 C6A 1 1.010101 0.343246 -0.082563 11.00000 0.01822 0.03522 = 0.01762 0.00234 0.00205 -0.00310 AFIX 43 H6A 2 1.083712 0.381211 -0.095640 11.00000 -1.20000 AFIX 0 C7A 1 0.939599 0.416913 -0.054649 11.00000 0.01976 0.02472 = 0.01790 0.00267 -0.00254 -0.00271 AFIX 43 H7A 2 0.963984 0.505156 -0.049498 11.00000 -1.20000 AFIX 0 C8A 1 0.829388 0.359466 -0.033485 11.00000 0.01653 0.02501 = 0.01348 0.00085 -0.00249 -0.00027 C9A 1 0.760334 0.430853 -0.002042 11.00000 0.01840 0.02234 = 0.01631 -0.00152 -0.00231 0.00138 AFIX 43 H9A 2 0.785118 0.518167 0.004687 11.00000 -1.20000 AFIX 0 C10A 1 0.658135 0.370156 0.017960 11.00000 0.01717 0.02934 = 0.01268 -0.00176 -0.00107 0.00451 C11A 1 0.657816 0.425472 0.091733 11.00000 0.01913 0.02263 = 0.01744 -0.00026 -0.00026 -0.00115 C12A 1 0.569154 0.470898 0.125360 11.00000 0.01960 0.02241 = 0.01873 -0.00185 0.00145 -0.00140 C13A 1 0.623595 0.451611 0.169310 11.00000 0.01701 0.02439 = 0.02220 -0.00207 0.00054 -0.00009 AFIX 43 H13A 2 0.712355 0.413805 0.176414 11.00000 -1.20000 AFIX 0 C14A 1 0.543234 0.489696 0.202011 11.00000 0.02207 0.02722 = 0.01535 -0.00212 0.00101 -0.00307 C15A 1 0.408984 0.544733 0.191137 11.00000 0.02131 0.03643 = 0.02257 -0.00512 0.00409 0.00255 AFIX 43 H15A 2 0.354379 0.568536 0.213113 11.00000 -1.20000 AFIX 0 C16A 1 0.357811 0.563597 0.147608 11.00000 0.02018 0.04581 = 0.02555 -0.00152 0.00081 0.00958 AFIX 43 H16A 2 0.269350 0.601978 0.140482 11.00000 -1.20000 AFIX 0 C17A 1 0.436622 0.526050 0.114371 11.00000 0.02435 0.03766 = 0.01854 -0.00011 -0.00148 0.00421 AFIX 43 H17A 2 0.400928 0.537764 0.085129 11.00000 -1.20000 AFIX 0 C18A 1 0.724077 0.423945 0.258736 11.00000 0.02067 0.03905 = 0.01971 -0.00251 0.00149 0.00482 AFIX 23 H18A 2 0.793380 0.474299 0.244862 11.00000 -1.20000 H18B 2 0.728805 0.332338 0.249542 11.00000 -1.20000 AFIX 0 C19A 1 0.754871 0.433515 0.307766 11.00000 0.01593 0.03414 = 0.01996 -0.00125 0.00178 -0.00022 C20A 1 0.733883 0.552024 0.329203 11.00000 0.02185 0.02922 = 0.02358 0.00143 0.00135 0.00386 AFIX 43 H20A 2 0.696094 0.624617 0.313295 11.00000 -1.20000 AFIX 0 C21A 1 0.769137 0.562353 0.374261 11.00000 0.02051 0.03386 = 0.02443 -0.00705 0.00348 -0.00003 AFIX 43 H21A 2 0.754780 0.641792 0.388404 11.00000 -1.20000 AFIX 0 C22A 1 0.825454 0.455030 0.398141 11.00000 0.02351 0.04299 = 0.01797 -0.00028 0.00150 -0.00261 AFIX 43 H22A 2 0.849553 0.462230 0.428278 11.00000 -1.20000 AFIX 0 C23A 1 0.845712 0.337443 0.377120 11.00000 0.03577 0.03490 = 0.02349 0.00573 0.00110 0.00333 AFIX 43 H23A 2 0.883045 0.264814 0.393102 11.00000 -1.20000 AFIX 0 C24A 1 0.810424 0.327027 0.331982 11.00000 0.03119 0.02896 = 0.02580 -0.00291 0.00458 0.00247 AFIX 43 H24A 2 0.824505 0.247257 0.318000 11.00000 -1.20000 AFIX 0 C25A 1 0.373431 0.225112 0.014817 11.00000 0.01883 0.02071 = 0.01782 -0.00234 0.00131 -0.00038 C26A 1 0.273801 0.202399 0.047558 11.00000 0.01934 0.01999 = 0.01905 -0.00105 0.00267 0.00038 C27A 1 0.322132 0.176954 0.091441 11.00000 0.01601 0.02354 = 0.01993 -0.00164 0.00101 -0.00034 AFIX 43 H27A 2 0.418421 0.168975 0.100463 11.00000 -1.20000 AFIX 0 C28A 1 0.224466 0.163706 0.121465 11.00000 0.02223 0.02313 = 0.01573 -0.00181 0.00174 -0.00089 C29A 1 0.080463 0.178868 0.107726 11.00000 0.01874 0.02909 = 0.02335 -0.00030 0.00537 0.00195 AFIX 43 H29A 2 0.015499 0.173477 0.128056 11.00000 -1.20000 AFIX 0 C30A 1 0.034031 0.201788 0.064189 11.00000 0.01557 0.03331 = 0.02582 0.00232 0.00173 0.00333 AFIX 43 H30A 2 -0.062326 0.209607 0.055252 11.00000 -1.20000 AFIX 0 C31A 1 0.129653 0.213325 0.033531 11.00000 0.02172 0.02766 = 0.01978 0.00190 -0.00043 0.00134 AFIX 43 H31A 2 0.098083 0.228097 0.004124 11.00000 -1.20000 AFIX 0 C32A 1 0.405332 0.104818 0.178323 11.00000 0.01862 0.04163 = 0.01947 0.00212 0.00061 -0.00221 AFIX 23 H32C 2 0.462305 0.183689 0.176271 11.00000 -1.20000 H32D 2 0.438343 0.037409 0.159440 11.00000 -1.20000 AFIX 0 C33A 1 0.418900 0.056518 0.224765 11.00000 0.01757 0.03794 = 0.01875 0.00095 0.00253 -0.00188 C34A 1 0.397453 -0.075973 0.233878 11.00000 0.02959 0.03864 = 0.02499 -0.00278 0.00318 -0.00567 AFIX 43 H34A 2 0.369988 -0.134322 0.211041 11.00000 -1.20000 AFIX 0 C35A 1 0.416566 -0.122524 0.276787 11.00000 0.03302 0.04057 = 0.03193 0.00982 0.00644 -0.00277 AFIX 43 H35A 2 0.401233 -0.211366 0.282630 11.00000 -1.20000 AFIX 0 C36A 1 0.458651 -0.035657 0.310841 11.00000 0.02788 0.05194 = 0.01955 0.00834 0.00304 0.00039 AFIX 43 H36A 2 0.473278 -0.066367 0.339563 11.00000 -1.20000 AFIX 0 C37A 1 0.478698 0.096379 0.301923 11.00000 0.03075 0.04911 = 0.01887 -0.00251 0.00207 -0.00359 AFIX 43 H37A 2 0.506345 0.154630 0.324773 11.00000 -1.20000 AFIX 0 C38A 1 0.457972 0.143088 0.259140 11.00000 0.02465 0.03625 = 0.02350 0.00064 0.00343 -0.00239 AFIX 43 H38A 2 0.470290 0.232544 0.253504 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2015_november_prabhukumar_o2_0_a New: P21/n /n REM wR2 = 0.1419, GooF = S = 1.058, Restrained GooF = 1.058 for all data REM R1 = 0.0418 for 4298 Fo > 4sig(Fo) and 0.0459 for all 4775 data REM 397 parameters refined using 0 restraints END WGHT 0.0978 0.6497 REM Highest difference peak 0.239, deepest hole -0.234, 1-sigma level 0.056 Q1 1 0.6629 0.5423 0.2305 11.00000 0.05 0.24 Q2 1 0.1495 0.0978 0.1147 11.00000 0.05 0.24 Q3 1 0.7367 0.4803 0.0740 11.00000 0.05 0.22 Q4 1 0.9180 0.4315 -0.0074 11.00000 0.05 0.22 Q5 1 0.0870 0.1120 0.0802 11.00000 0.05 0.21 Q6 1 0.5217 0.3769 0.0696 11.00000 0.05 0.21 Q7 1 0.6813 0.1803 0.0093 11.00000 0.05 0.21 Q8 1 0.2077 0.2599 0.0434 11.00000 0.05 0.21 Q9 1 0.2631 0.2234 0.1129 11.00000 0.05 0.20 Q10 1 0.5024 0.3535 0.0281 11.00000 0.05 0.20 Q11 1 0.7986 0.2237 -0.0694 11.00000 0.05 0.20 Q12 1 0.6220 0.2241 -0.0187 11.00000 0.05 0.20 Q13 1 0.7234 0.1860 -0.0245 11.00000 0.05 0.20 Q14 1 0.4060 0.3598 -0.0079 11.00000 0.05 0.19 Q15 1 0.8503 0.3841 0.2901 11.00000 0.05 0.18 Q16 1 0.3176 0.2554 0.0351 11.00000 0.05 0.18 Q17 1 0.2150 0.5584 0.1366 11.00000 0.05 0.18 Q18 1 0.5567 0.1580 0.0702 11.00000 0.05 0.18 Q19 1 0.5775 0.5389 0.3517 11.00000 0.05 0.18 Q20 1 0.5301 0.0664 0.2754 11.00000 0.05 0.18 ; _shelx_res_checksum 55762 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.58939(11) 0.43382(12) 0.05018(3) 0.0232(3) Uani d 1 . . O O2 0.77634(11) 0.38287(13) 0.09926(3) 0.0272(3) Uani d 1 . . O O3 0.58453(11) 0.47609(13) 0.24604(3) 0.0268(3) Uani d 1 . . O O4 0.50928(11) 0.18476(12) 0.02981(3) 0.0225(3) Uani d 1 . . O O5 0.34497(11) 0.27300(12) -0.02087(3) 0.0248(3) Uani d 1 . . O O6 0.25879(11) 0.13423(13) 0.16475(3) 0.0253(3) Uani d 1 . . C C1 0.61513(15) 0.23968(17) 0.00711(5) 0.0201(4) Uani d 1 . . C C2 0.67835(16) 0.16830(17) -0.02259(5) 0.0213(4) Uani d 1 . . H H2 0.649084 0.082186 -0.029440 0.026 Uiso calc 1 . . C C3 0.78971(15) 0.22628(17) -0.04315(5) 0.0204(4) Uani d 1 . . C C4 0.86373(17) 0.15418(18) -0.07275(5) 0.0243(4) Uani d 1 . . H H4 0.838208 0.067021 -0.079451 0.029 Uiso calc 1 . . C C5 0.97232(17) 0.21079(18) -0.09165(5) 0.0254(4) Uani d 1 . . H H5 1.021228 0.161481 -0.110563 0.031 Uiso calc 1 . . C C6 1.01010(16) 0.34325(18) -0.08256(5) 0.0237(4) Uani d 1 . . H H6 1.083712 0.381211 -0.095640 0.028 Uiso calc 1 . . C C7 0.93960(15) 0.41691(18) -0.05465(5) 0.0212(4) Uani d 1 . . H H7 0.963984 0.505156 -0.049498 0.025 Uiso calc 1 . . C C8 0.82939(15) 0.35947(17) -0.03349(4) 0.0187(3) Uani d 1 . . C C9 0.76033(15) 0.43085(17) -0.00204(5) 0.0194(3) Uani d 1 . . H H9 0.785118 0.518167 0.004687 0.023 Uiso calc 1 . . C C10 0.65814(15) 0.37016(17) 0.01796(4) 0.0200(4) Uani d 1 . . C C11 0.65782(15) 0.42547(17) 0.09173(5) 0.0199(4) Uani d 1 . . C C12 0.56915(16) 0.47090(16) 0.12536(5) 0.0203(4) Uani d 1 . . C C13 0.62360(16) 0.45161(17) 0.16931(5) 0.0213(4) Uani d 1 . . H H13 0.712355 0.413805 0.176414 0.026 Uiso calc 1 . . C C14 0.54323(16) 0.48970(17) 0.20201(5) 0.0216(4) Uani d 1 . . C C15 0.40898(17) 0.54473(18) 0.19114(5) 0.0266(4) Uani d 1 . . H H15 0.354379 0.568536 0.213113 0.032 Uiso calc 1 . . C C16 0.35781(17) 0.5636(2) 0.14761(5) 0.0307(4) Uani d 1 . . H H16 0.269350 0.601978 0.140482 0.037 Uiso calc 1 . . C C17 0.43662(17) 0.52605(19) 0.11437(5) 0.0272(4) Uani d 1 . . H H17 0.400928 0.537764 0.085129 0.033 Uiso calc 1 . . C C18 0.72408(17) 0.42395(19) 0.25874(5) 0.0265(4) Uani d 1 . . H H18A 0.793380 0.474299 0.244862 0.032 Uiso calc 1 . . H H18B 0.728805 0.332338 0.249542 0.032 Uiso calc 1 . . C C19 0.75487(16) 0.43351(18) 0.30777(5) 0.0234(4) Uani d 1 . . C C20 0.73388(16) 0.55202(18) 0.32920(5) 0.0250(4) Uani d 1 . . H H20 0.696094 0.624617 0.313295 0.030 Uiso calc 1 . . C C21 0.76914(16) 0.56235(19) 0.37426(5) 0.0262(4) Uani d 1 . . H H21 0.754780 0.641792 0.388404 0.031 Uiso calc 1 . . C C22 0.82545(17) 0.45503(19) 0.39814(5) 0.0282(4) Uani d 1 . . H H22 0.849553 0.462230 0.428278 0.034 Uiso calc 1 . . C C23 0.84571(19) 0.3374(2) 0.37712(5) 0.0316(4) Uani d 1 . . H H23 0.883045 0.264814 0.393102 0.038 Uiso calc 1 . . C C24 0.81042(18) 0.32703(19) 0.33198(5) 0.0286(4) Uani d 1 . . H H24 0.824505 0.247257 0.318000 0.034 Uiso calc 1 . . C C25 0.37343(15) 0.22511(16) 0.01482(5) 0.0192(3) Uani d 1 . . C C26 0.27380(16) 0.20240(16) 0.04756(5) 0.0194(3) Uani d 1 . . C C27 0.32213(16) 0.17695(16) 0.09144(5) 0.0199(3) Uani d 1 . . H H27 0.418421 0.168975 0.100463 0.024 Uiso calc 1 . . C C28 0.22447(16) 0.16371(17) 0.12146(5) 0.0204(4) Uani d 1 . . C C29 0.08046(16) 0.17887(18) 0.10773(5) 0.0235(4) Uani d 1 . . H H29 0.015499 0.173477 0.128056 0.028 Uiso calc 1 . . C C30 0.03403(16) 0.20179(18) 0.06419(5) 0.0250(4) Uani d 1 . . H H30 -0.062326 0.209607 0.055252 0.030 Uiso calc 1 . . C C31 0.12965(16) 0.21333(17) 0.03353(5) 0.0233(4) Uani d 1 . . H H31 0.098083 0.228097 0.004124 0.028 Uiso calc 1 . . C C32 0.40533(16) 0.1048(2) 0.17832(5) 0.0267(4) Uani d 1 . . H H32A 0.462305 0.183689 0.176271 0.032 Uiso calc 1 . . H H32B 0.438343 0.037409 0.159440 0.032 Uiso calc 1 . . C C33 0.41890(16) 0.05652(19) 0.22477(5) 0.0247(4) Uani d 1 . . C C34 0.39745(18) -0.0760(2) 0.23388(5) 0.0311(4) Uani d 1 . . H H34 0.369988 -0.134322 0.211041 0.037 Uiso calc 1 . . C C35 0.41657(19) -0.1225(2) 0.27679(6) 0.0350(4) Uani d 1 . . H H35 0.401233 -0.211366 0.282630 0.042 Uiso calc 1 . . C C36 0.45865(18) -0.0357(2) 0.31084(5) 0.0331(4) Uani d 1 . . H H36 0.473278 -0.066367 0.339563 0.040 Uiso calc 1 . . C C37 0.47870(18) 0.0964(2) 0.30192(5) 0.0330(4) Uani d 1 . . H H37 0.506345 0.154630 0.324773 0.040 Uiso calc 1 . . C C38 0.45797(17) 0.1431(2) 0.25914(5) 0.0281(4) Uani d 1 . . H H38 0.470290 0.232544 0.253504 0.034 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 0.0207(5) 0.0346(7) 0.0141(5) 0.0060(5) 0.0012(4) -0.0030(4) O2 0.0200(6) 0.0404(8) 0.0207(6) 0.0065(5) -0.0001(4) -0.0027(5) O3 0.0203(6) 0.0440(8) 0.0159(5) 0.0045(5) 0.0003(4) -0.0018(5) O4 0.0168(5) 0.0302(7) 0.0212(5) 0.0025(4) 0.0048(4) 0.0067(5) O5 0.0230(6) 0.0345(7) 0.0167(6) 0.0007(5) 0.0013(4) 0.0025(5) O6 0.0190(6) 0.0417(8) 0.0151(5) 0.0018(5) 0.0023(4) 0.0017(5) C1 0.0150(7) 0.0286(10) 0.0167(7) 0.0005(6) 0.0015(5) 0.0053(6) C2 0.0201(8) 0.0218(9) 0.0217(8) -0.0004(6) 0.0013(6) 0.0019(6) C3 0.0181(7) 0.0276(10) 0.0151(7) 0.0010(6) -0.0002(6) 0.0012(6) C4 0.0255(8) 0.0243(10) 0.0233(8) -0.0003(7) 0.0036(6) -0.0029(7) C5 0.0225(8) 0.0342(11) 0.0203(8) 0.0023(7) 0.0050(6) -0.0025(7) C6 0.0182(7) 0.0352(11) 0.0176(7) -0.0031(7) 0.0021(6) 0.0023(7) C7 0.0198(8) 0.0247(9) 0.0179(7) -0.0027(6) -0.0025(6) 0.0027(6) C8 0.0165(7) 0.0250(9) 0.0135(7) -0.0003(6) -0.0025(5) 0.0008(6) C9 0.0184(7) 0.0223(9) 0.0163(7) 0.0014(6) -0.0023(6) -0.0015(6) C10 0.0172(7) 0.0293(10) 0.0127(7) 0.0045(6) -0.0011(5) -0.0018(6) C11 0.0191(8) 0.0226(9) 0.0174(7) -0.0012(6) -0.0003(6) -0.0003(6) C12 0.0196(8) 0.0224(9) 0.0187(7) -0.0014(6) 0.0014(6) -0.0019(6) C13 0.0170(7) 0.0244(9) 0.0222(8) -0.0001(6) 0.0005(6) -0.0021(6) C14 0.0221(8) 0.0272(9) 0.0154(7) -0.0031(7) 0.0010(6) -0.0021(6) C15 0.0213(8) 0.0364(11) 0.0226(8) 0.0026(7) 0.0041(6) -0.0051(7) C16 0.0202(8) 0.0458(12) 0.0256(8) 0.0096(7) 0.0008(6) -0.0015(7) C17 0.0243(8) 0.0377(11) 0.0185(7) 0.0042(7) -0.0015(6) -0.0001(7) C18 0.0207(8) 0.0391(11) 0.0197(8) 0.0048(7) 0.0015(6) -0.0025(7) C19 0.0159(7) 0.0341(10) 0.0200(8) -0.0002(7) 0.0018(6) -0.0012(7) C20 0.0219(8) 0.0292(10) 0.0236(8) 0.0039(7) 0.0013(6) 0.0014(7) C21 0.0205(8) 0.0339(11) 0.0244(8) 0.0000(7) 0.0035(6) -0.0071(7) C22 0.0235(8) 0.0430(12) 0.0180(8) -0.0026(7) 0.0015(6) -0.0003(7) C23 0.0358(10) 0.0349(11) 0.0235(8) 0.0033(8) 0.0011(7) 0.0057(7) C24 0.0312(9) 0.0290(10) 0.0258(8) 0.0025(7) 0.0046(7) -0.0029(7) C25 0.0188(7) 0.0207(9) 0.0178(7) -0.0004(6) 0.0013(6) -0.0023(6) C26 0.0193(8) 0.0200(9) 0.0190(8) 0.0004(6) 0.0027(6) -0.0011(6) C27 0.0160(7) 0.0235(9) 0.0199(8) -0.0003(6) 0.0010(6) -0.0016(6) C28 0.0222(8) 0.0231(9) 0.0157(7) -0.0009(6) 0.0017(6) -0.0018(6) C29 0.0187(8) 0.0291(10) 0.0234(8) 0.0019(6) 0.0054(6) -0.0003(7) C30 0.0156(7) 0.0333(10) 0.0258(8) 0.0033(7) 0.0017(6) 0.0023(7) C31 0.0217(8) 0.0277(10) 0.0198(7) 0.0013(7) -0.0004(6) 0.0019(6) C32 0.0186(8) 0.0416(11) 0.0195(8) -0.0022(7) 0.0006(6) 0.0021(7) C33 0.0176(7) 0.0379(11) 0.0188(8) -0.0019(7) 0.0025(6) 0.0009(7) C34 0.0296(9) 0.0386(12) 0.0250(9) -0.0057(8) 0.0032(7) -0.0028(7) C35 0.0330(9) 0.0406(12) 0.0319(9) -0.0028(8) 0.0064(7) 0.0098(8) C36 0.0279(9) 0.0519(13) 0.0195(8) 0.0004(8) 0.0030(6) 0.0083(8) C37 0.0308(9) 0.0491(13) 0.0189(8) -0.0036(8) 0.0021(7) -0.0025(8) C38 0.0247(8) 0.0362(11) 0.0235(8) -0.0024(7) 0.0034(6) 0.0006(7) 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 C11 O1 C10 . . 114.77(11) ? C14 O3 C18 . . 116.99(12) ? C25 O4 C1 . . 114.56(11) ? C28 O6 C32 . . 116.20(11) ? C2 C1 C10 . . 121.11(14) ? C2 C1 O4 . 1 121.57(15) ? C10 C1 O4 . 1 117.25(13) ? C2 C1 O4 . . 121.57(15) ? C10 C1 O4 . . 117.25(13) ? C1 C2 C3 . . 119.43(15) ? C1 C2 H2 . . 120.3 ? C3 C2 H2 . . 120.3 ? C4 C3 C2 . . 121.73(15) ? C4 C3 C8 . . 118.80(14) ? C2 C3 C8 . . 119.46(14) ? C5 C4 C3 . . 120.97(16) ? C5 C4 H4 . . 119.5 ? C3 C4 H4 . . 119.5 ? C4 C5 C6 . . 120.16(15) ? C4 C5 H5 . . 119.9 ? C6 C5 H5 . . 119.9 ? C5 C6 C7 . . 120.62(15) ? C5 C6 H6 . . 119.7 ? C7 C6 H6 . . 119.7 ? C6 C7 C8 . . 120.43(16) ? C6 C7 H7 . . 119.8 ? C8 C7 H7 . . 119.8 ? C7 C8 C9 . . 121.77(15) ? C7 C8 C3 . . 118.97(14) ? C9 C8 C3 . . 119.24(14) ? C10 C9 C8 . . 119.32(15) ? C10 C9 H9 . . 120.3 ? C8 C9 H9 . . 120.3 ? C9 C10 O1 . 1 121.99(15) ? C9 C10 O1 . . 121.99(15) ? C9 C10 C1 . . 121.34(14) ? O1 C10 C1 1 . 116.66(13) ? O1 C10 C1 . . 116.66(13) ? O2 C11 O1 . 1 122.40(14) ? O2 C11 O1 . . 122.40(14) ? O2 C11 C12 . . 125.04(13) ? O1 C11 C12 1 . 112.55(12) ? O1 C11 C12 . . 112.55(12) ? C17 C12 C13 . . 121.00(14) ? C17 C12 C11 . . 122.14(13) ? C13 C12 C11 . . 116.82(13) ? C14 C13 C12 . . 119.04(14) ? C14 C13 H13 . . 120.5 ? C12 C13 H13 . . 120.5 ? O3 C14 C13 . . 124.59(14) ? O3 C14 C15 . . 115.16(13) ? C13 C14 C15 . . 120.25(14) ? C16 C15 C14 . . 119.72(15) ? C16 C15 H15 . . 120.1 ? C14 C15 H15 . . 120.1 ? C15 C16 C17 . . 120.90(15) ? C15 C16 H16 . . 119.5 ? C17 C16 H16 . . 119.5 ? C12 C17 C16 . . 119.08(14) ? C12 C17 H17 . . 120.5 ? C16 C17 H17 . . 120.5 ? O3 C18 C19 . . 108.31(12) ? O3 C18 H18A . . 110.0 ? C19 C18 H18A . . 110.0 ? O3 C18 H18B . . 110.0 ? C19 C18 H18B . . 110.0 ? H18A C18 H18B . . 108.4 ? C24 C19 C20 . . 118.91(14) ? C24 C19 C18 . . 120.55(16) ? C20 C19 C18 . . 120.46(15) ? C21 C20 C19 . . 120.28(16) ? C21 C20 H20 . . 119.9 ? C19 C20 H20 . . 119.9 ? C22 C21 C20 . . 120.24(17) ? C22 C21 H21 . . 119.9 ? C20 C21 H21 . . 119.9 ? C21 C22 C23 . . 119.68(15) ? C21 C22 H22 . . 120.2 ? C23 C22 H22 . . 120.2 ? C22 C23 C24 . . 120.11(17) ? C22 C23 H23 . . 119.9 ? C24 C23 H23 . . 119.9 ? C19 C24 C23 . . 120.77(17) ? C19 C24 H24 . . 119.6 ? C23 C24 H24 . . 119.6 ? O5 C25 O4 . 1 121.75(13) ? O5 C25 O4 . . 121.75(13) ? O5 C25 C26 . . 126.09(14) ? O4 C25 C26 1 . 112.15(12) ? O4 C25 C26 . . 112.15(12) ? C31 C26 C27 . . 121.00(14) ? C31 C26 C25 . . 117.65(14) ? C27 C26 C25 . . 121.28(13) ? C28 C27 C26 . . 119.14(14) ? C28 C27 H27 . . 120.4 ? C26 C27 H27 . . 120.4 ? O6 C28 C27 . . 124.34(13) ? O6 C28 C29 . . 115.74(13) ? C27 C28 C29 . . 119.91(14) ? C30 C29 C28 . . 120.33(14) ? C30 C29 H29 . . 119.8 ? C28 C29 H29 . . 119.8 ? C29 C30 C31 . . 120.67(14) ? C29 C30 H30 . . 119.7 ? C31 C30 H30 . . 119.7 ? C26 C31 C30 . . 118.91(14) ? C26 C31 H31 . . 120.5 ? C30 C31 H31 . . 120.5 ? O6 C32 C33 . . 108.43(12) ? O6 C32 H32A . . 110.0 ? C33 C32 H32A . . 110.0 ? O6 C32 H32B . . 110.0 ? C33 C32 H32B . . 110.0 ? H32A C32 H32B . . 108.4 ? C34 C33 C38 . . 119.16(15) ? C34 C33 C32 . . 120.50(16) ? C38 C33 C32 . . 120.30(17) ? C33 C34 C35 . . 120.74(17) ? C33 C34 H34 . . 119.6 ? C35 C34 H34 . . 119.6 ? C36 C35 C34 . . 119.64(19) ? C36 C35 H35 . . 120.2 ? C34 C35 H35 . . 120.2 ? C35 C36 C37 . . 119.75(16) ? C35 C36 H36 . . 120.1 ? C37 C36 H36 . . 120.1 ? C38 C37 C36 . . 120.58(17) ? C38 C37 H37 . . 119.7 ? C36 C37 H37 . . 119.7 ? C37 C38 C33 . . 120.11(19) ? C37 C38 H38 . . 119.9 ? C33 C38 H38 . . 119.9 ? 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 C11 . 1.3662(18) ? O1 C10 . 1.4040(18) ? O2 C11 . 1.2049(19) ? O3 C14 . 1.3702(18) ? O3 C18 . 1.4404(19) ? O4 C25 . 1.3831(18) ? O4 C1 . 1.4045(18) ? O5 C25 . 1.1998(18) ? O6 C28 . 1.3642(18) ? O6 C32 . 1.4401(18) ? C1 C2 . 1.357(2) ? C1 C10 . 1.409(2) ? C2 C3 . 1.422(2) ? C2 H2 . 0.9300 ? C3 C4 . 1.415(2) ? C3 C8 . 1.419(2) ? C4 C5 . 1.368(2) ? C4 H4 . 0.9300 ? C5 C6 . 1.405(3) ? C5 H5 . 0.9300 ? C6 C7 . 1.368(2) ? C6 H6 . 0.9300 ? C7 C8 . 1.421(2) ? C7 H7 . 0.9300 ? C8 C9 . 1.425(2) ? C9 C10 . 1.356(2) ? C9 H9 . 0.9300 ? C11 C12 . 1.480(2) ? C12 C17 . 1.385(2) ? C12 C13 . 1.402(2) ? C13 C14 . 1.386(2) ? C13 H13 . 0.9300 ? C14 C15 . 1.398(2) ? C15 C16 . 1.382(2) ? C15 H15 . 0.9300 ? C16 C17 . 1.388(2) ? C16 H16 . 0.9300 ? C17 H17 . 0.9300 ? C18 C19 . 1.503(2) ? C18 H18A . 0.9700 ? C18 H18B . 0.9700 ? C19 C24 . 1.378(3) ? C19 C20 . 1.392(2) ? C20 C21 . 1.389(2) ? C20 H20 . 0.9300 ? C21 C22 . 1.382(3) ? C21 H21 . 0.9300 ? C22 C23 . 1.376(3) ? C22 H22 . 0.9300 ? C23 C24 . 1.392(2) ? C23 H23 . 0.9300 ? C24 H24 . 0.9300 ? C25 C26 . 1.478(2) ? C26 C31 . 1.394(2) ? C26 C27 . 1.396(2) ? C27 C28 . 1.390(2) ? C27 H27 . 0.9300 ? C28 C29 . 1.395(2) ? C29 C30 . 1.378(2) ? C29 H29 . 0.9300 ? C30 C31 . 1.388(2) ? C30 H30 . 0.9300 ? C31 H31 . 0.9300 ? C32 C33 . 1.498(2) ? C33 C34 . 1.387(3) ? C33 C38 . 1.388(2) ? C34 C35 . 1.391(2) ? C34 H34 . 0.9300 ? C35 C36 . 1.388(3) ? C35 H35 . 0.9300 ? C36 C37 . 1.379(3) ? C36 H36 . 0.9300 ? C37 C38 . 1.388(2) ? C37 H37 . 0.9300 ? C38 H38 . 0.9300 ? 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 C9 H9 O5 3_665 0.93 2.52 3.258(2) 136 yes C21 H21 O2 2_655 0.93 2.49 3.378(2) 160 yes C4 H4 Cg5 3_655 0.93 2.60 3.4949(19) 163 yes C16 H16 Cg2 3_665 0.93 2.95 3.6955(18) 139 yes C17 H17 Cg1 3_665 0.93 2.90 3.7480(17) 152 yes C17 H17 Cg7 3_665 0.93 2.91 3.6342(17) 135 yes C18 H18A Cg6 2_655 0.97 2.66 3.5201(18) 148 yes C30 H30 Cg1 1_455 0.93 2.90 3.7078(17) 146 yes C31 H31 Cg2 1_455 0.93 2.69 3.5449(17) 154 yes C31 H31 Cg7 1_455 0.93 2.95 3.6130(16) 130 yes C32 H32A Cg4 2_645 0.97 2.82 3.5525(18) 133 yes C15 H15 Cg6 2_555 0.93 2.97 3.6860(18) 135 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 C25 O4 C1 C2 . . . . -103.88(16) ? C25 O4 C1 C10 . . . . 79.14(16) ? O4 C1 C2 C3 1 . . . -176.96(12) ? O4 C1 C2 C3 . . . . -176.96(12) ? C1 C2 C3 C4 . . . . 176.92(14) ? C1 C2 C3 C8 . . . . -2.3(2) ? C2 C3 C4 C5 . . . . -178.84(14) ? C3 C4 C5 C6 . . . . -1.4(2) ? C5 C6 C7 C8 . . . . 1.7(2) ? C6 C7 C8 C9 . . . . 175.77(13) ? C6 C7 C8 C3 . . . . -2.6(2) ? C4 C3 C8 C7 . . . . 1.5(2) ? C2 C3 C8 C7 . . . . -179.20(13) ? C4 C3 C8 C9 . . . . -176.86(13) ? C2 C3 C8 C9 . . . . 2.4(2) ? C7 C8 C9 C10 . . . . -178.40(13) ? C8 C9 C10 O1 . . . 1 177.98(12) ? C8 C9 C10 O1 . . . . 177.98(12) ? C8 C9 C10 C1 . . . . -2.4(2) ? C11 O1 C10 C9 . . . . -85.49(17) ? C11 O1 C10 C1 . . . . 94.88(15) ? C2 C1 C10 C9 . . . . 2.5(2) ? O4 C1 C10 C9 1 . . . 179.53(13) ? O4 C1 C10 C9 . . . . 179.53(13) ? C2 C1 C10 O1 . . . 1 -177.83(13) ? O4 C1 C10 O1 1 . . 1 -0.83(18) ? O4 C1 C10 O1 . . . 1 -0.83(18) ? C2 C1 C10 O1 . . . . -177.83(13) ? O4 C1 C10 O1 1 . . . -0.83(18) ? O4 C1 C10 O1 . . . . -0.83(18) ? C10 O1 C11 O2 . . . . 9.7(2) ? C10 O1 C11 C12 . . . . -168.94(14) ? O2 C11 C12 C17 . . . . 176.16(17) ? O1 C11 C12 C17 1 . . . -5.3(2) ? O1 C11 C12 C17 . . . . -5.3(2) ? O2 C11 C12 C13 . . . . -5.9(3) ? O1 C11 C12 C13 1 . . . 172.69(14) ? O1 C11 C12 C13 . . . . 172.69(14) ? C17 C12 C13 C14 . . . . -0.6(3) ? C11 C12 C13 C14 . . . . -178.55(15) ? C18 O3 C14 C13 . . . . 2.9(2) ? C18 O3 C14 C15 . . . . -177.96(15) ? C12 C13 C14 O3 . . . . 179.99(15) ? C12 C13 C14 C15 . . . . 0.9(2) ? O3 C14 C15 C16 . . . . 179.51(16) ? C13 C14 C15 C16 . . . . -1.3(3) ? C14 C15 C16 C17 . . . . 1.4(3) ? C13 C12 C17 C16 . . . . 0.6(3) ? C11 C12 C17 C16 . . . . 178.47(16) ? C15 C16 C17 C12 . . . . -1.0(3) ? C14 O3 C18 C19 . . . . 172.84(14) ? O3 C18 C19 C24 . . . . 132.87(16) ? O3 C18 C19 C20 . . . . -50.1(2) ? C24 C19 C20 C21 . . . . 0.3(2) ? C18 C19 C20 C21 . . . . -176.77(14) ? C19 C20 C21 C22 . . . . 0.1(2) ? C20 C21 C22 C23 . . . . -0.4(2) ? C21 C22 C23 C24 . . . . 0.4(3) ? C20 C19 C24 C23 . . . . -0.3(2) ? C18 C19 C24 C23 . . . . 176.77(15) ? C22 C23 C24 C19 . . . . -0.1(3) ? C1 O4 C25 O5 . . . . 18.8(2) ? C1 O4 C25 O4 . . . 1 0E1(2) ? C1 O4 C25 C26 . . . . -160.98(13) ? O5 C25 C26 C31 . . . . 13.0(3) ? O4 C25 C26 C31 1 . . . -167.24(14) ? O4 C25 C26 C31 . . . . -167.24(14) ? O5 C25 C26 C27 . . . . -164.05(16) ? O4 C25 C26 C27 1 . . . 15.7(2) ? O4 C25 C26 C27 . . . . 15.7(2) ? C31 C26 C27 C28 . . . . -0.6(2) ? C25 C26 C27 C28 . . . . 176.37(15) ? C32 O6 C28 C27 . . . . -5.3(2) ? C32 O6 C28 C29 . . . . 173.76(15) ? C26 C27 C28 O6 . . . . 177.57(15) ? C26 C27 C28 C29 . . . . -1.5(3) ? O6 C28 C29 C30 . . . . -176.56(15) ? C27 C28 C29 C30 . . . . 2.6(3) ? C28 C29 C30 C31 . . . . -1.6(3) ? C27 C26 C31 C30 . . . . 1.6(3) ? C25 C26 C31 C30 . . . . -175.49(15) ? C29 C30 C31 C26 . . . . -0.5(3) ? C28 O6 C32 C33 . . . . -172.04(14) ? O6 C32 C33 C34 . . . . 85.55(19) ? O6 C32 C33 C38 . . . . -96.72(18) ? C32 C33 C34 C35 . . . . 176.88(15) ? C34 C35 C36 C37 . . . . 1.1(3) ? C36 C37 C38 C33 . . . . -1.0(3) ? C34 C33 C38 C37 . . . . 1.6(2) ? C32 C33 C38 C37 . . . . -176.12(15) ? _cod_database_fobs_code 2022808