#------------------------------------------------------------------------------ #$Date: 2021-05-15 07:50:58 +0300 (Sat, 15 May 2021) $ #$Revision: 265247 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243833.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_2243833 loop_ _publ_author_name 'Smirnov, Daniil E.' 'Tatarin, Sergei V.' 'Bezzubov, Stanislav I.' _publ_section_title ; Synthesis and crystal structures of N-H, N-phenyl and N-benzyl-2-(4-hexyloxyphenyl)benzimidazoles ; _journal_coeditor_code MW2176 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 618 _journal_page_last 622 _journal_paper_doi 10.1107/S2056989021004898 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C26 H28 N2 O' _chemical_formula_moiety 'C26 H28 N2 O' _chemical_formula_sum 'C26 H28 N2 O' _chemical_formula_weight 384.50 _chemical_name_systematic ; 2-(4-Hexyloxyphenyl)-1H-benzimidazole ; _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _cell_angle_alpha 90 _cell_angle_beta 108.977(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.3057(13) _cell_length_b 9.6392(7) _cell_length_c 16.3024(13) _cell_measurement_reflns_used 5668 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 26.10 _cell_measurement_theta_min 2.304 _cell_volume 2125.8(3) _computing_cell_refinement ; APEX3 (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150.0 _diffrn_detector 'Bruker PHOTON III CMOS' _diffrn_detector_area_resol_mean 10.4 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device '3-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator 'focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0514 _diffrn_reflns_av_unetI/netI 0.0418 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 20533 _diffrn_reflns_theta_full 25.148 _diffrn_reflns_theta_max 25.148 _diffrn_reflns_theta_min 2.303 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.073 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6942 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.201 _exptl_crystal_description plate _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.516 _refine_diff_density_min -0.253 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 3813 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0454 _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^)+(0.0499P)^2^+0.8451P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1061 _refine_ls_wR_factor_ref 0.1162 _reflns_number_gt 2875 _reflns_number_total 3813 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file mw2176sup1.cif _cod_data_source_block 3 _cod_database_code 2243833 _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 0.977 _shelx_estimated_absorpt_t_max 0.998 _shelx_hkl_file ; -1 0 0 -0.50 0.60 -2 0 0 47.30 2.00 2 0 0 48.70 2.00 2 0 0 48.40 2.20 -2 0 0 45.70 2.10 3 0 0 0.20 0.20 3 0 0 0.30 0.30 -3 0 0 0.30 0.30 -3 0 0 1.00 0.30 4 0 0 531.35 21.40 -4 0 0 551.94 21.30 -4 0 0 559.24 21.20 5 0 0 -0.30 0.50 5 0 0 0.10 0.30 -5 0 0 -0.20 0.30 -5 0 0 -0.30 0.40 6 0 0 0.30 0.40 -6 0 0 0.20 0.50 6 0 0 0.20 0.60 -6 0 0 0.10 0.40 7 0 0 -0.50 0.40 -7 0 0 -0.80 0.70 7 0 0 0.00 0.70 -7 0 0 -0.10 0.40 -8 0 0 25.10 1.80 -8 0 0 25.50 2.10 8 0 0 23.50 2.20 8 0 0 23.90 1.80 -9 0 0 0.60 1.00 9 0 0 -0.80 0.70 -9 0 0 -0.10 0.60 9 0 0 1.50 1.10 10 0 0 73.99 4.80 -10 0 0 80.19 4.10 -10 0 0 77.99 4.40 -11 0 0 0.80 0.70 11 0 0 3.70 1.60 -12 0 0 0.40 0.90 12 0 0 5.00 1.90 13 0 0 -1.10 1.80 -13 0 0 0.20 1.00 14 0 0 0.40 2.10 -14 0 0 -0.50 1.40 15 0 0 -0.50 2.60 -15 0 0 0.10 1.50 -16 0 0 0.10 1.60 16 0 0 -0.30 3.10 0 -1 0 0.10 0.10 0 1 0 -0.10 0.10 1 -1 0 36.20 1.50 -1 -1 0 34.60 1.50 -1 -1 0 33.60 1.60 1 1 0 32.60 1.50 -1 1 0 35.30 1.50 1 1 0 34.10 1.60 -2 -1 0 1050.89 40.70 2 -1 0 1088.19 40.60 -2 -1 0 1043.20 40.80 2 1 0 1055.29 40.70 -2 1 0 1061.89 40.60 2 1 0 1112.79 40.80 -2 1 0 1076.79 40.60 -3 -1 0 64.89 3.00 3 -1 0 64.99 2.90 3 -1 0 60.49 2.80 -3 -1 0 68.59 2.90 -3 1 0 61.49 2.80 3 1 0 65.69 2.90 -3 1 0 64.29 2.80 3 1 0 62.29 3.00 -4 -1 0 183.28 7.40 4 -1 0 174.78 7.10 -4 -1 0 176.68 7.20 4 -1 0 172.08 7.30 4 1 0 165.88 7.40 -4 1 0 180.58 7.20 4 1 0 165.58 7.20 -4 1 0 184.28 7.10 -5 -1 0 74.19 3.40 5 -1 0 75.79 3.40 -5 -1 0 70.29 3.60 5 -1 0 73.49 3.60 5 1 0 71.89 3.70 5 1 0 72.09 3.40 -5 1 0 69.29 3.30 -6 -1 0 1.30 0.40 6 -1 0 0.10 0.60 -6 -1 0 1.90 0.70 6 -1 0 1.30 0.60 -6 1 0 1.40 0.50 6 1 0 1.70 0.70 6 1 0 1.60 0.60 -6 1 0 1.60 0.60 7 -1 0 18.30 1.70 -7 -1 0 17.40 1.60 -7 -1 0 19.00 1.40 7 -1 0 17.10 1.40 -7 1 0 20.70 1.40 7 1 0 23.00 2.00 7 1 0 17.20 1.50 -7 1 0 18.20 1.50 -8 -1 0 3.70 1.10 -8 -1 0 3.60 0.70 -8 1 0 5.70 1.10 8 1 0 5.50 1.40 8 1 0 4.90 1.00 -8 1 0 3.90 0.80 9 -1 0 8.90 1.30 -9 -1 0 5.80 1.30 -9 -1 0 5.10 1.00 9 -1 0 7.00 1.50 9 1 0 7.60 1.50 -9 1 0 6.80 1.10 9 1 0 6.70 1.30 -9 1 0 7.80 1.30 -10 -1 0 11.40 1.50 10 -1 0 12.30 2.00 10 1 0 13.00 2.10 -10 1 0 9.40 1.60 -10 1 0 7.80 1.30 -11 -1 0 0.00 0.80 11 -1 0 -0.30 1.30 -11 1 0 0.00 0.70 11 1 0 1.20 1.40 -11 1 0 -0.80 1.40 -12 -1 0 30.20 2.50 12 -1 0 31.80 3.60 -12 1 0 25.20 2.40 12 1 0 37.30 4.60 13 -1 0 3.00 1.90 -13 -1 0 1.10 1.10 -13 1 0 -0.70 1.00 13 1 0 1.00 1.90 14 -1 0 3.60 2.40 -14 -1 0 4.60 1.60 14 1 0 0.60 2.30 -14 1 0 1.40 1.30 15 -1 0 1.40 2.50 -15 -1 0 2.00 1.70 -15 1 0 4.20 1.80 15 1 0 5.40 2.90 -16 -1 0 0.80 1.80 16 -1 0 -2.10 2.90 -16 1 0 2.50 1.70 16 1 0 2.90 4.20 0 -2 0 700.53 27.10 0 -2 0 706.93 27.10 0 -2 0 724.93 26.90 0 2 0 702.13 27.10 -1 -2 0 11.70 0.80 -1 -2 0 10.90 0.70 -1 -2 0 10.60 0.80 1 2 0 11.80 0.80 -1 2 0 10.70 0.70 1 2 0 10.50 0.80 -2 -2 0 1.50 0.40 -2 -2 0 2.20 0.50 2 -2 0 2.20 0.20 2 -2 0 1.60 0.30 2 2 0 2.10 0.50 -2 2 0 2.00 0.40 2 2 0 1.60 0.40 3 -2 0 195.58 7.60 3 -2 0 182.38 7.80 -3 -2 0 191.48 7.80 3 2 0 190.08 8.00 -3 2 0 197.98 7.70 3 2 0 183.88 7.80 -3 2 0 194.48 7.50 -4 -2 0 453.75 17.80 -4 -2 0 461.35 17.70 4 -2 0 453.65 17.60 4 -2 0 438.06 17.50 -4 2 0 445.46 17.50 -4 2 0 448.26 17.40 4 2 0 454.95 18.00 4 2 0 450.75 17.70 -5 -2 0 229.08 9.30 -5 -2 0 223.78 9.50 5 -2 0 223.18 9.30 5 -2 0 220.08 9.20 5 2 0 237.08 9.50 5 2 0 227.18 9.80 -5 2 0 224.98 9.10 -5 2 0 230.48 9.20 6 -2 0 44.50 2.40 6 -2 0 46.40 2.70 -6 -2 0 46.10 2.50 -6 -2 0 44.20 2.70 6 2 0 44.20 2.60 6 2 0 48.10 3.00 -6 2 0 48.00 2.50 -6 2 0 49.00 2.50 7 -2 0 -0.70 0.50 -7 -2 0 0.60 0.50 7 -2 0 0.70 0.70 -7 -2 0 1.30 0.80 -7 2 0 0.50 0.70 7 2 0 -0.20 0.70 -7 2 0 -0.20 0.40 7 2 0 -1.00 0.80 8 -2 0 16.30 1.90 -8 -2 0 14.00 1.40 -8 -2 0 11.30 1.60 8 -2 0 13.00 1.50 8 2 0 13.70 2.00 -8 2 0 15.80 1.50 -8 2 0 15.10 1.40 8 2 0 15.80 2.00 9 -2 0 13.40 2.00 -9 -2 0 12.40 1.50 -9 -2 0 14.30 1.90 9 -2 0 13.50 1.60 -9 2 0 13.60 1.50 9 2 0 12.50 1.80 -9 2 0 9.40 1.30 9 2 0 11.90 2.10 10 -2 0 0.60 1.30 -10 -2 0 0.40 0.80 10 2 0 0.50 1.30 -10 2 0 0.50 0.60 -10 2 0 0.00 1.30 -11 -2 0 48.50 3.10 11 -2 0 42.00 3.70 -11 2 0 46.40 3.20 -11 2 0 43.90 3.00 11 2 0 47.50 4.00 -12 -2 0 43.80 3.10 12 -2 0 42.80 3.80 -12 2 0 44.60 3.00 12 2 0 38.50 4.00 13 -2 0 3.10 1.90 -13 -2 0 -0.90 1.10 -13 2 0 0.30 1.00 13 2 0 -0.50 1.90 14 -2 0 1.40 2.20 -14 -2 0 2.60 1.50 -14 2 0 -0.90 1.30 14 2 0 0.60 2.40 -15 -2 0 9.00 2.00 15 -2 0 8.50 3.00 -15 2 0 5.50 1.80 15 2 0 8.40 2.90 16 -2 0 -2.50 3.00 -16 -2 0 0.00 1.80 -16 2 0 0.50 1.80 16 2 0 1.70 3.40 0 -3 0 0.20 0.20 0 -3 0 0.20 0.30 0 -3 0 0.50 0.30 0 3 0 0.10 0.30 0 3 0 0.20 0.20 1 -3 0 55.29 2.80 -1 -3 0 57.39 2.80 1 -3 0 58.49 2.30 -1 -3 0 60.89 2.60 -1 3 0 57.09 2.40 -1 3 0 57.69 2.70 1 3 0 57.39 2.70 1 3 0 54.09 2.90 -2 -3 0 81.19 3.80 2 -3 0 78.99 3.60 -2 -3 0 83.29 3.70 -2 3 0 81.89 3.60 2 3 0 84.19 3.80 2 3 0 83.89 3.80 -3 -3 0 20.50 1.40 3 -3 0 19.90 1.30 -3 -3 0 21.00 1.40 3 3 0 17.90 1.50 -3 3 0 19.10 1.30 3 3 0 21.50 1.40 4 -3 0 424.36 16.60 -4 -3 0 408.36 16.80 4 -3 0 417.86 16.30 -4 -3 0 416.66 16.80 -4 3 0 424.46 16.20 4 3 0 440.76 17.10 -4 3 0 418.46 16.60 4 3 0 426.06 16.80 -5 -3 0 62.19 3.30 5 -3 0 62.99 3.10 -5 -3 0 61.39 3.40 5 -3 0 59.09 3.00 -5 3 0 63.59 2.80 5 3 0 63.79 3.30 -5 3 0 68.49 3.10 5 3 0 65.29 3.60 6 -3 0 16.20 1.40 -6 -3 0 20.40 1.60 6 -3 0 21.90 1.60 -6 -3 0 16.40 1.70 6 3 0 16.40 1.60 6 3 0 22.10 2.00 -6 3 0 21.00 1.30 -6 3 0 19.40 1.40 -7 -3 0 98.29 4.70 7 -3 0 100.79 4.70 7 3 0 89.49 5.20 -7 3 0 97.89 4.30 -7 3 0 91.99 4.50 7 3 0 94.19 4.80 -8 -3 0 7.90 1.20 -8 -3 0 7.40 1.40 8 -3 0 4.80 1.10 8 -3 0 6.90 1.30 -8 3 0 5.00 0.90 -8 3 0 4.80 1.00 8 3 0 6.10 1.30 8 3 0 4.70 1.30 -9 -3 0 48.70 3.00 9 -3 0 52.19 3.30 -9 3 0 47.50 2.90 9 3 0 48.20 3.80 9 3 0 40.80 3.50 -9 3 0 48.20 2.70 -10 -3 0 3.40 1.00 10 -3 0 4.70 1.40 -10 3 0 2.90 0.90 10 3 0 2.40 1.60 -10 3 0 2.90 1.10 -11 -3 0 2.60 1.10 11 -3 0 4.60 1.60 -11 3 0 0.70 1.20 -11 3 0 3.70 1.30 11 3 0 2.50 2.80 12 -3 0 15.10 2.50 -12 -3 0 17.80 2.30 -12 3 0 17.70 2.10 -12 3 0 18.70 2.10 12 3 0 21.70 3.20 -13 -3 0 0.50 1.20 13 -3 0 -2.60 1.80 -13 3 0 -0.60 1.10 13 3 0 -0.20 2.00 14 -3 0 0.80 2.10 -14 -3 0 1.80 1.50 -14 3 0 1.10 1.40 14 3 0 1.70 2.50 15 -3 0 -4.30 2.40 -15 -3 0 0.60 1.60 -15 3 0 1.60 2.90 15 3 0 1.00 4.60 16 -3 0 3.90 3.20 -16 -3 0 4.50 2.10 -16 3 0 7.50 2.00 16 3 0 8.20 3.60 0 -4 0 535.65 20.90 0 -4 0 548.85 20.40 0 -4 0 536.25 20.80 0 4 0 524.55 20.60 0 4 0 522.35 20.90 1 -4 0 160.78 6.70 -1 -4 0 161.48 6.40 1 -4 0 152.38 6.60 1 -4 0 158.18 6.10 -1 -4 0 153.08 6.70 -1 -4 0 159.68 6.80 1 4 0 152.98 6.60 -1 4 0 155.58 6.30 1 4 0 155.18 6.70 -1 4 0 164.78 6.70 2 -4 0 3.60 0.60 -2 -4 0 3.60 0.80 -2 -4 0 4.50 0.70 -2 -4 0 4.80 0.80 2 4 0 4.40 0.80 -2 4 0 3.80 0.70 2 4 0 4.70 0.90 -3 -4 0 5.70 0.90 3 -4 0 5.00 0.70 -3 -4 0 6.00 0.90 3 4 0 5.10 1.00 -3 4 0 6.90 0.90 3 4 0 4.90 0.90 -4 -4 0 370.16 14.80 -4 -4 0 370.16 14.70 4 -4 0 369.06 14.50 4 4 0 346.57 15.00 -4 4 0 365.26 14.70 4 4 0 366.06 14.80 -5 -4 0 5.70 1.00 -5 -4 0 6.40 1.10 5 -4 0 5.30 0.70 5 -4 0 5.50 0.90 5 4 0 3.60 1.10 -5 4 0 5.30 0.90 5 4 0 5.60 1.10 -5 4 0 4.70 0.50 6 -4 0 4.30 0.80 -6 -4 0 4.20 1.10 -6 -4 0 3.90 0.90 6 4 0 2.60 1.20 6 4 0 1.60 0.90 -6 4 0 4.00 0.50 -6 4 0 4.40 0.80 7 -4 0 5.50 1.00 7 -4 0 5.50 1.10 -7 -4 0 7.00 1.40 -7 -4 0 5.10 1.10 7 4 0 5.70 1.30 -7 4 0 7.40 1.10 7 4 0 6.00 1.50 -7 4 0 5.20 0.70 -8 -4 0 3.50 0.90 8 -4 0 5.40 1.10 -8 4 0 5.40 1.00 8 4 0 5.50 1.50 8 4 0 5.30 1.30 -8 4 0 2.50 0.70 -9 -4 0 10.90 1.50 9 -4 0 12.90 1.80 -9 4 0 12.90 1.60 -9 4 0 14.30 1.40 9 4 0 12.80 2.30 -10 -4 0 28.50 2.50 10 4 0 32.70 3.70 -10 4 0 29.70 2.10 -10 4 0 30.40 2.30 -11 -4 0 3.00 1.10 11 -4 0 1.80 1.50 -11 4 0 3.80 1.20 11 4 0 4.30 1.90 -11 4 0 0.40 1.10 -12 -4 0 4.30 1.50 12 -4 0 5.50 1.90 -12 4 0 3.40 1.40 -12 4 0 5.80 1.30 12 4 0 7.10 2.30 -13 -4 0 3.00 1.40 13 -4 0 3.40 2.10 13 4 0 8.40 2.60 -13 4 0 6.70 1.70 14 -4 0 -1.30 2.30 -14 -4 0 2.90 1.50 -14 4 0 3.50 1.50 14 4 0 4.10 3.00 -15 -4 0 0.30 2.20 15 -4 0 -3.50 2.80 -15 4 0 3.70 1.80 15 4 0 5.20 3.30 0 -5 0 0.10 0.30 0 -5 0 0.40 0.50 0 -5 0 0.70 0.50 0 5 0 0.70 0.50 0 5 0 -0.30 0.50 1 -5 0 24.00 1.70 -1 -5 0 27.20 1.80 1 -5 0 24.40 1.70 -1 -5 0 25.40 1.90 1 -5 0 24.90 1.20 1 5 0 27.20 1.80 -1 5 0 21.90 1.40 -1 5 0 25.10 1.80 -2 -5 0 66.99 3.50 2 -5 0 69.99 3.40 -2 -5 0 69.69 3.20 -2 -5 0 65.29 3.50 2 5 0 67.19 3.60 2 5 0 62.19 3.40 -3 -5 0 1.60 0.60 -3 -5 0 0.20 0.70 -3 -5 0 -0.40 0.60 3 -5 0 -0.10 0.50 3 5 0 0.50 0.70 3 5 0 -1.10 0.60 -3 5 0 0.20 0.40 4 -5 0 4.90 0.90 -4 -5 0 4.90 1.00 -4 -5 0 5.10 1.10 4 5 0 5.10 1.00 4 5 0 4.30 1.80 -4 5 0 4.00 0.80 -5 -5 0 20.40 1.80 5 -5 0 18.80 1.60 -5 -5 0 18.40 1.80 -5 5 0 19.60 1.60 5 5 0 20.30 2.10 5 5 0 15.80 1.90 6 -5 0 53.09 3.10 -6 -5 0 62.09 3.50 -6 -5 0 56.89 3.40 -6 5 0 56.19 3.10 6 5 0 56.69 3.50 6 5 0 58.09 3.90 -7 -5 0 17.90 2.10 7 -5 0 20.70 1.40 -7 -5 0 20.60 2.20 -7 5 0 18.70 1.00 7 5 0 17.40 2.50 -7 5 0 18.40 1.70 7 5 0 15.80 2.00 8 -5 0 39.10 2.40 -8 -5 0 34.20 2.70 -8 5 0 34.50 2.50 8 5 0 39.10 3.50 -8 5 0 35.20 1.80 -9 -5 0 36.00 2.80 9 -5 0 40.60 2.70 -9 5 0 43.30 2.10 -9 5 0 36.50 2.60 9 5 0 43.70 3.90 10 -5 0 11.20 1.60 -10 -5 0 9.80 1.80 -10 5 0 10.70 1.60 10 5 0 6.10 2.20 -10 5 0 9.80 1.10 -11 -5 0 16.80 2.10 -11 5 0 15.00 1.60 11 5 0 12.60 2.70 -11 5 0 14.20 1.80 -12 -5 0 0.40 1.20 12 -5 0 -0.70 1.60 -12 5 0 -0.60 1.10 -12 5 0 -1.50 1.20 12 5 0 -2.80 2.00 13 -5 0 -0.20 1.90 -13 -5 0 2.30 1.60 -13 5 0 -1.50 1.40 -13 5 0 -1.60 1.30 13 5 0 2.30 2.40 -14 -5 0 1.50 1.70 14 -5 0 -0.80 2.20 -14 5 0 -1.40 1.80 14 5 0 2.00 3.30 15 -5 0 2.80 2.80 -15 -5 0 0.60 1.80 15 5 0 4.00 3.40 -15 5 0 1.60 2.10 0 -6 0 61.59 2.70 0 -6 0 60.29 3.40 0 -6 0 59.89 3.20 0 6 0 59.29 3.40 0 6 0 58.89 3.10 1 -6 0 4.10 1.00 -1 -6 0 1.90 0.80 1 -6 0 3.60 0.90 1 -6 0 4.00 0.40 -1 -6 0 3.90 0.70 -1 -6 0 2.40 0.90 -1 6 0 3.30 0.70 -1 6 0 3.80 0.90 1 6 0 3.10 0.90 2 -6 0 35.40 2.50 -2 -6 0 36.20 2.50 -2 -6 0 39.80 2.60 2 -6 0 38.60 2.50 -2 -6 0 36.60 2.10 2 6 0 30.60 2.30 2 6 0 42.30 2.50 -2 6 0 32.80 2.40 -3 -6 0 13.90 1.70 -3 -6 0 15.40 1.50 3 -6 0 16.40 1.70 3 6 0 17.50 2.00 -3 6 0 17.00 1.60 -4 -6 0 15.10 1.80 4 -6 0 15.40 1.50 -4 -6 0 16.30 1.80 -4 -6 0 12.60 1.50 -4 6 0 12.80 1.50 4 6 0 17.10 2.10 4 6 0 14.30 1.70 -5 -6 0 20.00 2.00 -5 -6 0 17.10 2.00 5 -6 0 19.10 1.70 -5 -6 0 21.60 1.90 5 6 0 16.80 2.00 -5 6 0 18.60 1.70 5 6 0 15.70 2.20 -6 -6 0 42.70 3.00 -6 -6 0 40.60 2.90 -6 6 0 42.20 2.70 6 6 0 44.60 3.50 6 6 0 41.90 3.10 -7 -6 0 44.80 3.10 -7 6 0 41.10 2.80 7 6 0 41.00 3.60 -8 -6 0 67.89 4.20 8 6 0 76.79 5.10 -8 6 0 70.09 4.00 9 -6 0 2.50 0.80 -9 -6 0 1.40 1.20 9 6 0 1.00 1.70 -9 6 0 2.90 0.50 -9 6 0 1.70 1.20 10 -6 0 16.10 1.70 -10 -6 0 17.20 2.40 10 6 0 21.00 3.30 -10 6 0 20.40 2.20 11 -6 0 -0.10 1.20 -11 -6 0 3.60 1.50 -11 6 0 4.00 1.40 -11 6 0 2.00 0.80 11 6 0 2.30 2.30 12 -6 0 4.90 1.70 -12 -6 0 4.60 1.70 -12 6 0 2.70 1.10 12 6 0 5.00 2.70 -12 6 0 3.00 1.40 13 -6 0 3.00 1.90 -13 -6 0 -0.90 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7.40 1.40 12 1 -3 5.60 1.70 -11 -1 3 1.50 0.80 11 -1 -3 1.10 1.10 11 1 -3 -1.40 1.10 -11 1 3 2.10 0.80 -11 1 3 -0.30 1.00 -10 -1 3 -0.40 0.60 10 -1 -3 0.50 1.00 10 -1 -3 1.20 0.90 -10 -1 3 0.10 0.80 10 1 -3 -0.20 0.90 -10 1 3 1.00 0.90 10 1 -3 0.50 0.80 -10 1 3 -0.10 0.60 -9 -1 3 0.00 0.70 9 -1 -3 0.20 0.70 -9 -1 3 0.80 0.60 9 -1 -3 0.00 0.80 9 1 -3 -0.20 0.80 -9 1 3 0.90 0.50 -9 1 3 1.90 0.70 9 1 -3 1.20 0.70 8 -1 -3 0.50 0.60 8 -1 -3 -0.10 0.50 -8 -1 3 0.50 0.60 8 1 -3 0.20 0.60 8 1 -3 1.00 0.70 -8 1 3 0.50 0.50 -8 1 3 0.80 0.50 -7 -1 3 383.96 16.30 7 -1 -3 418.16 16.30 7 -1 -3 417.86 16.40 -7 -1 3 417.16 16.20 -7 1 3 421.76 16.10 7 1 -3 414.26 16.70 7 1 -3 404.86 16.30 -7 1 3 415.96 16.30 6 -1 -3 93.59 4.10 -6 -1 3 94.49 4.20 -6 -1 3 88.89 4.10 6 -1 -3 95.29 4.20 6 1 -3 96.29 4.10 -6 1 3 91.09 4.10 6 1 -3 93.29 4.30 -6 1 3 89.49 4.00 -5 -1 3 50.39 2.80 5 -1 -3 61.79 2.80 5 -1 -3 61.69 2.80 -5 -1 3 66.09 2.80 5 1 -3 63.39 2.80 -5 1 3 62.69 2.90 -5 1 3 65.39 2.80 5 1 -3 59.29 2.90 -4 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8.10 1.30 11 3 -4 11.90 2.10 -11 3 4 9.90 1.40 -11 3 4 11.10 1.30 10 -3 -4 2.70 1.20 -10 -3 4 3.30 0.90 -10 3 4 2.80 0.70 10 3 -4 1.80 1.30 -10 3 4 1.50 0.90 10 3 -4 3.40 1.20 9 -3 -4 55.19 3.00 9 -3 -4 50.29 3.00 -9 -3 4 53.49 2.90 9 3 -4 50.39 3.40 9 3 -4 42.00 3.00 -9 3 4 54.49 2.60 -9 3 4 50.19 2.90 -8 -3 4 1.50 0.70 8 -3 -4 0.50 0.60 8 -3 -4 -0.10 0.60 8 3 -4 0.40 0.70 -8 3 4 0.00 0.40 8 3 -4 -1.60 0.70 -8 3 4 -0.30 0.50 7 -3 -4 0.60 0.50 -7 -3 4 0.10 0.60 -7 -3 4 -0.10 0.40 7 -3 -4 0.20 0.60 -7 3 4 0.20 0.40 -7 3 4 -0.20 0.40 7 3 -4 -0.30 0.60 7 3 -4 0.10 0.60 6 -3 -4 4.60 0.80 -6 -3 4 5.70 0.90 6 -3 -4 5.10 0.60 -6 -3 4 5.70 0.80 6 3 -4 6.20 0.90 6 3 -4 4.00 0.90 -6 3 4 5.00 0.80 -6 3 4 5.70 0.70 5 -3 -4 615.14 23.20 -5 -3 4 608.54 23.60 5 -3 -4 606.04 23.40 5 -3 -4 584.54 23.60 -5 -3 4 612.34 23.50 5 3 -4 636.24 23.80 -5 3 4 594.54 23.30 5 3 -4 624.34 23.70 -5 3 4 577.74 23.60 4 -3 -4 64.29 3.20 -4 -3 4 69.19 3.00 4 -3 -4 65.89 2.80 -4 -3 4 68.39 3.10 4 -3 -4 66.79 3.00 4 3 -4 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2.60 -9 4 4 25.30 2.10 8 -4 -4 4.90 1.10 -8 -4 4 7.80 1.20 8 -4 -4 8.30 1.10 -8 -4 4 6.70 1.10 8 4 -4 7.30 1.30 -8 4 4 7.60 0.80 -8 4 4 6.50 1.00 8 4 -4 6.30 1.30 7 -4 -4 0.50 0.60 7 -4 -4 0.10 0.50 -7 -4 4 0.40 0.50 -7 -4 4 0.50 0.70 -7 4 4 0.40 0.50 -7 4 4 -0.40 0.60 7 4 -4 1.10 0.80 7 4 -4 0.10 0.70 6 -4 -4 6.00 0.70 -6 -4 4 5.60 0.90 -6 -4 4 3.60 0.80 6 -4 -4 6.00 0.70 -6 4 4 3.00 0.80 -6 4 4 4.00 0.60 6 4 -4 4.90 1.00 6 4 -4 6.20 1.00 5 -4 -4 4.10 0.70 5 -4 -4 3.50 0.40 -5 -4 4 4.10 0.70 -5 -4 4 2.60 0.60 5 -4 -4 3.90 0.80 5 4 -4 2.70 0.80 5 4 -4 3.00 0.70 -5 4 4 2.20 0.70 4 -4 -4 138.29 5.30 4 -4 -4 121.69 5.70 -4 -4 4 135.29 5.60 -4 -4 4 128.59 5.60 -4 -4 4 135.19 5.60 4 -4 -4 124.79 5.50 -4 4 4 138.89 6.00 4 4 -4 127.19 5.60 4 4 -4 127.79 5.70 3 -4 -4 55.69 2.90 -3 -4 4 51.89 2.80 3 -4 -4 55.19 2.80 3 -4 -4 53.89 2.50 -3 -4 4 56.49 2.70 -3 -4 4 59.79 2.70 3 4 -4 58.49 2.80 -3 4 4 54.79 2.50 3 4 -4 54.99 2.70 -2 -4 4 14.00 1.10 2 -4 -4 15.70 1.30 2 -4 -4 15.00 1.30 2 -4 -4 12.60 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7.20 3.60 -13 -7 4 0.70 1.60 -13 7 4 3.90 1.80 -12 -7 4 1.00 1.50 -12 7 4 -1.10 1.20 12 7 -4 -2.30 2.40 -11 -7 4 16.60 2.20 11 7 -4 11.20 2.80 -11 7 4 10.10 2.00 -10 -7 4 2.10 1.20 -10 7 4 1.20 1.10 10 7 -4 2.00 2.00 -9 -7 4 17.80 2.10 9 7 -4 9.00 2.40 -9 7 4 15.40 2.20 -8 -7 4 11.20 1.70 8 7 -4 14.60 2.40 -8 7 4 11.10 1.80 -7 -7 4 0.70 1.00 -7 -7 4 -0.20 1.30 -7 7 4 0.30 1.00 7 7 -4 2.10 1.30 7 7 -4 2.30 1.30 -6 -7 4 11.40 1.60 -6 -7 4 10.90 1.60 6 7 -4 10.80 1.60 -6 7 4 8.20 1.60 6 7 -4 10.20 1.80 -5 -7 4 56.69 3.70 5 -7 -4 59.79 3.70 -5 -7 4 57.39 3.50 -5 -7 4 56.19 3.10 -5 7 4 53.39 3.50 5 7 -4 51.49 3.50 -4 -7 4 46.70 2.90 -4 -7 4 43.60 3.00 4 -7 -4 42.70 3.20 4 7 -4 46.40 3.00 -4 7 4 46.30 3.20 -3 -7 4 1.10 0.80 3 -7 -4 1.40 0.50 3 -7 -4 1.40 0.90 3 -7 -4 1.30 0.50 -3 -7 4 1.10 0.90 -3 -7 4 0.60 0.80 -3 7 4 1.50 0.50 3 7 -4 0.60 0.90 -3 7 4 1.20 1.00 -2 -7 4 69.19 3.40 -2 -7 4 64.19 3.50 2 -7 -4 69.19 3.30 -2 -7 4 74.49 3.90 2 -7 -4 69.59 4.20 -2 7 4 66.69 3.30 -2 7 4 72.19 4.20 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2.30 -9 -4 5 36.20 2.30 -9 4 5 38.50 2.50 9 4 -5 32.10 2.50 -9 4 5 32.40 2.00 9 4 -5 33.80 2.80 -8 -4 5 20.20 1.80 8 -4 -5 20.30 1.40 8 -4 -5 18.80 1.80 8 4 -5 16.90 2.00 -8 4 5 18.20 1.60 8 4 -5 21.00 1.80 -8 4 5 15.70 1.40 7 -4 -5 8.40 0.90 7 -4 -5 7.10 1.10 -7 -4 5 6.10 1.00 7 -4 -5 8.90 0.90 -7 -4 5 8.70 1.10 -7 4 5 8.10 1.00 -7 4 5 9.90 1.30 7 4 -5 10.80 1.30 7 4 -5 11.50 1.50 6 -4 -5 1.90 0.60 -6 -4 5 0.20 0.50 -6 -4 5 0.60 0.60 6 -4 -5 0.60 0.30 6 4 -5 0.40 0.60 6 4 -5 1.70 0.80 -6 4 5 -0.30 0.50 5 -4 -5 39.80 1.80 5 -4 -5 31.80 2.00 -5 -4 5 34.00 2.00 -5 -4 5 36.40 2.10 5 -4 -5 33.60 2.10 5 4 -5 38.50 2.30 -5 4 5 35.50 2.30 5 4 -5 36.90 2.10 -4 -4 5 159.98 6.70 4 -4 -5 160.68 6.40 -4 -4 5 157.98 6.50 4 -4 -5 144.69 6.60 -4 -4 5 158.98 6.50 4 -4 -5 155.78 6.80 4 4 -5 155.88 6.50 4 4 -5 153.68 6.70 -4 4 5 160.08 6.90 -3 -4 5 156.48 6.40 3 -4 -5 160.48 7.00 -3 -4 5 156.28 6.60 3 -4 -5 149.19 6.70 3 -4 -5 160.48 6.80 3 -4 -5 156.68 6.50 -3 -4 5 156.88 6.40 -3 4 5 150.68 6.50 3 4 -5 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43.30 2.30 10 -4 -10 34.60 3.20 -10 4 10 41.40 3.10 10 4 -10 37.30 3.00 -10 4 10 40.00 2.90 10 4 -10 38.50 2.60 -9 -4 10 12.20 1.10 9 -4 -10 12.60 1.90 9 -4 -10 12.40 1.40 -9 4 10 12.10 1.80 9 4 -10 12.40 1.30 -8 -4 10 15.90 1.00 8 -4 -10 17.30 1.50 8 4 -10 12.50 1.20 8 4 -10 17.00 1.80 -8 4 10 17.50 1.90 7 -4 -10 12.90 1.60 7 -4 -10 11.10 1.30 7 -4 -10 12.80 2.00 7 -4 -10 8.10 1.40 -7 4 10 10.30 1.50 7 4 -10 11.80 1.50 6 -4 -10 10.00 1.30 6 -4 -10 9.30 1.30 6 -4 -10 8.10 1.40 6 -4 -10 7.40 1.90 6 4 -10 9.10 1.30 -6 4 10 11.00 1.60 5 -4 -10 2.60 1.30 5 -4 -10 -0.90 0.80 5 -4 -10 0.90 0.70 5 -4 -10 0.10 0.80 5 4 -10 1.20 0.70 -5 4 10 1.80 1.00 4 -4 -10 13.10 2.50 4 -4 -10 16.60 1.90 4 -4 -10 14.70 1.70 -4 -4 10 12.10 1.70 4 -4 -10 16.20 1.80 -4 4 10 12.40 1.70 4 4 -10 12.50 1.90 -4 4 10 14.90 1.80 4 4 -10 16.40 1.50 -3 -4 10 12.30 1.80 3 -4 -10 10.60 1.60 3 -4 -10 13.20 2.20 3 -4 -10 13.60 1.80 3 -4 -10 13.70 1.70 3 4 -10 15.70 2.10 -3 4 10 13.80 1.80 3 4 -10 14.70 1.60 2 -4 -10 41.40 2.90 2 -4 -10 38.30 2.70 2 -4 -10 34.60 3.40 2 4 -10 38.30 3.20 -2 4 10 36.20 2.90 2 4 -10 43.70 2.60 1 -4 -10 2.70 1.60 1 -4 -10 -0.20 0.80 -1 -4 10 1.80 0.40 1 -4 -10 1.30 1.10 1 4 -10 2.00 0.90 -1 4 10 2.00 1.00 1 4 -10 1.50 0.40 -1 4 10 3.50 1.40 1 4 -10 0.40 1.30 0 -4 -10 0.70 1.10 0 -4 10 -0.10 0.50 0 -4 -10 -0.70 1.60 0 -4 -10 0.00 0.90 0 4 -10 0.80 0.80 0 4 10 -0.10 1.10 0 4 10 0.00 1.00 0 4 -10 0.20 0.40 0 4 -10 0.60 1.50 1 -4 10 68.69 3.40 1 -4 10 72.99 4.10 -1 -4 -10 67.79 4.20 -1 4 -10 72.09 4.70 1 4 10 68.39 4.70 -1 4 -10 73.49 4.00 -1 4 -10 72.99 3.30 -2 -4 -10 -0.20 1.00 2 -4 10 0.70 0.80 2 -4 10 2.40 1.00 2 4 10 0.00 1.40 -2 4 -10 1.10 0.60 -2 4 -10 1.60 1.70 -2 4 -10 1.00 0.90 3 -4 10 18.90 1.90 3 -4 10 16.30 2.10 -3 -4 -10 22.10 2.60 -3 4 -10 22.10 2.20 3 4 10 18.80 3.00 -3 4 -10 19.20 1.60 4 -4 10 43.00 3.30 4 -4 10 41.80 2.80 -4 -4 -10 34.70 3.30 4 4 10 41.20 4.00 -4 4 -10 35.30 3.00 -4 4 -10 42.00 2.50 5 -4 10 4.80 1.40 5 -4 10 5.00 1.50 -5 -4 -10 2.40 1.40 -5 4 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1.00 9 -5 -10 1.20 0.80 9 5 -10 0.10 0.90 9 5 -10 0.00 1.10 -9 5 10 0.80 1.20 8 -5 -10 1.80 0.80 8 -5 -10 4.30 1.70 8 -5 -10 3.30 1.30 -8 -5 10 2.30 0.70 -8 -5 10 1.90 0.50 8 5 -10 1.50 0.70 -8 5 10 1.20 1.10 8 5 -10 2.10 1.70 7 -5 -10 0.10 1.60 7 -5 -10 4.10 1.20 7 -5 -10 2.10 0.90 -7 -5 10 3.30 0.50 -7 -5 10 2.80 0.50 -7 5 10 4.80 1.30 7 5 -10 3.40 1.00 6 -5 -10 0.00 1.40 6 -5 -10 0.60 1.10 6 -5 -10 0.80 0.70 -6 5 10 1.40 1.00 6 5 -10 1.20 0.80 5 -5 -10 5.70 1.20 5 -5 -10 7.70 1.60 5 -5 -10 0.20 1.50 5 5 -10 6.20 1.10 -5 5 10 6.70 1.40 4 -5 -10 -0.20 0.90 4 -5 -10 0.50 1.00 -4 5 10 0.60 1.00 -4 5 10 0.40 0.90 4 5 -10 0.80 0.70 3 -5 -10 21.30 2.80 3 -5 -10 19.20 2.10 -3 -5 10 23.50 2.80 3 -5 -10 22.90 2.30 3 5 -10 20.00 2.70 -3 5 10 21.80 2.20 3 5 -10 24.40 1.90 2 -5 -10 -0.90 1.00 2 -5 -10 -2.80 1.50 2 5 -10 0.40 1.40 -2 5 10 0.90 1.10 2 5 -10 -0.40 0.60 -1 -5 10 9.00 0.90 1 -5 -10 8.50 1.60 1 -5 -10 9.20 2.30 -1 -5 10 9.80 1.00 1 5 -10 9.20 0.90 -1 5 10 9.00 1.70 1 5 -10 9.10 2.00 1 5 -10 10.40 1.40 0 -5 -10 22.80 2.50 0 -5 10 20.00 1.40 0 5 10 21.00 2.70 0 5 -10 17.00 2.50 0 5 -10 19.90 1.40 0 5 -10 18.80 1.80 -1 -5 -10 45.30 3.40 1 -5 10 44.60 2.40 -1 5 -10 45.80 2.90 -1 5 -10 34.70 3.70 1 5 10 48.30 4.00 -1 5 -10 40.00 2.30 -2 -5 -10 73.39 4.80 2 -5 10 78.29 3.90 2 -5 10 86.29 4.40 -2 5 -10 77.79 3.90 2 5 10 80.69 5.50 -2 5 -10 78.49 5.20 -2 5 -10 75.29 4.20 -3 -5 -10 4.00 1.40 3 -5 10 3.30 1.20 3 -5 10 3.00 1.20 -3 5 -10 2.70 1.10 3 5 10 0.20 2.10 -3 5 -10 2.90 0.90 4 -5 10 26.10 2.50 4 -5 10 24.80 2.60 -4 -5 -10 29.60 2.90 4 5 10 31.90 3.70 -4 5 -10 33.50 2.80 -4 5 -10 32.00 2.20 5 -5 10 28.20 2.90 -5 -5 -10 28.20 3.10 -5 5 -10 32.40 2.30 5 5 10 32.70 4.30 -5 5 -10 35.40 3.00 6 -5 10 23.40 2.70 -6 -5 -10 15.60 2.30 6 5 10 13.00 3.20 -6 5 -10 14.00 1.80 -6 5 -10 15.00 2.30 7 -5 10 -0.80 1.70 -7 -5 -10 -1.90 1.40 -7 5 -10 -1.20 1.70 -7 5 -10 -0.20 1.20 7 5 10 0.40 2.60 -8 -5 -10 5.30 2.00 8 -5 10 5.90 2.20 8 5 10 9.70 3.50 -8 5 -10 6.60 1.50 -9 -5 -10 1.00 1.90 9 -5 10 -0.30 2.20 9 5 10 6.30 3.40 -9 5 -10 -4.40 1.40 -10 -5 -10 0.20 2.10 10 -5 10 10.00 2.80 -10 5 -10 2.30 1.90 14 -6 -10 18.60 2.70 -14 -6 10 19.80 2.30 14 6 -10 12.80 3.30 -14 6 10 19.90 2.90 13 -6 -10 -0.20 1.60 -13 -6 10 1.70 1.30 13 6 -10 -2.20 2.90 -13 6 10 1.80 1.70 12 -6 -10 3.40 2.20 -12 -6 10 2.70 1.20 12 -6 -10 1.20 1.40 12 6 -10 1.60 2.10 12 6 -10 3.30 1.90 -12 6 10 1.20 1.70 -11 -6 10 2.00 1.00 11 -6 -10 5.80 3.20 11 -6 -10 1.70 1.20 -11 6 10 2.90 1.60 11 6 -10 3.40 1.80 11 6 -10 2.40 1.60 10 -6 -10 10.30 1.30 10 -6 -10 8.80 2.10 -10 -6 10 5.60 1.40 -10 -6 10 6.90 1.10 10 6 -10 7.90 1.50 10 6 -10 6.20 1.90 -10 6 10 7.20 1.90 -9 -6 10 22.70 1.70 9 -6 -10 28.60 1.90 9 -6 -10 31.60 3.20 -9 -6 10 23.10 2.10 9 6 -10 30.70 2.70 9 6 -10 23.00 2.00 -9 6 10 22.10 2.70 -8 -6 10 29.70 1.80 8 -6 -10 35.30 3.30 8 -6 -10 33.10 3.00 -8 -6 10 31.20 2.00 8 -6 -10 32.30 2.10 -8 6 10 29.50 2.80 8 6 -10 31.90 2.70 7 -6 -10 -1.60 1.20 7 -6 -10 -1.10 1.50 7 -6 -10 -0.30 0.70 -7 -6 10 0.50 0.60 -7 -6 10 0.70 0.50 -7 6 10 -0.90 1.10 6 -6 -10 5.60 1.90 -6 -6 10 5.70 0.60 -6 -6 10 6.70 0.60 6 -6 -10 7.80 1.20 6 6 -10 7.20 1.40 -6 6 10 7.70 1.70 5 -6 -10 7.50 1.30 5 -6 -10 8.90 1.70 5 -6 -10 13.40 2.30 -5 6 10 16.50 2.00 5 6 -10 12.00 1.50 4 -6 -10 0.40 1.00 4 -6 -10 -0.60 1.10 4 6 -10 0.10 0.80 -4 6 10 1.20 1.00 3 -6 -10 -0.50 1.70 -3 -6 10 0.20 0.40 3 -6 -10 1.40 1.20 3 -6 -10 -1.10 1.00 -3 -6 10 0.30 0.50 -3 6 10 -1.40 1.10 3 6 -10 1.50 0.80 2 -6 -10 61.29 4.50 -2 -6 10 55.89 2.50 2 -6 -10 54.89 3.90 -2 -6 10 56.39 2.70 -2 6 10 51.69 3.70 2 6 -10 56.29 3.20 1 -6 -10 35.10 3.40 1 -6 -10 33.70 5.10 -1 -6 10 31.70 1.90 -1 -6 10 30.40 1.80 1 6 -10 25.60 3.00 1 6 -10 33.60 2.20 -1 6 10 34.00 3.00 1 6 -10 32.70 1.90 0 -6 10 55.69 2.70 0 -6 10 52.19 2.80 0 -6 -10 49.80 4.20 0 6 -10 52.99 2.80 0 6 -10 48.50 3.00 0 6 10 55.29 4.20 0 6 -10 50.79 4.30 -1 -6 -10 14.40 2.10 1 -6 10 17.20 1.60 -1 6 -10 15.40 1.80 -1 6 -10 16.40 1.50 1 6 10 13.10 2.30 -1 6 -10 12.90 2.70 2 -6 10 -0.30 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-11 -7 10 0.80 2.90 11 7 -10 1.90 2.00 -11 7 10 0.70 1.80 -10 -7 10 20.40 2.00 -10 -7 10 21.20 2.20 10 -7 -10 19.20 2.70 10 -7 -10 14.30 2.50 10 7 -10 18.60 2.80 10 7 -10 14.40 2.00 -10 7 10 20.60 2.80 -9 -7 10 1.90 1.20 9 -7 -10 -0.10 1.80 9 -7 -10 3.50 1.60 -9 -7 10 2.40 1.00 -9 7 10 3.60 1.70 9 7 -10 4.40 1.70 8 -7 -10 -0.40 1.70 8 -7 -10 0.60 1.00 -8 -7 10 0.20 0.90 -8 -7 10 1.00 0.70 8 -7 -10 1.10 1.60 -8 7 10 -1.60 1.30 8 7 -10 1.50 1.40 7 -7 -10 0.30 1.50 7 -7 -10 0.10 1.70 -7 -7 10 -1.30 0.70 -7 -7 10 -0.10 0.70 7 -7 -10 -0.90 0.80 7 7 -10 -0.50 1.20 -7 7 10 2.50 1.50 -6 -7 10 39.30 2.20 6 -7 -10 36.50 3.60 -6 -7 10 35.50 2.00 6 -7 -10 31.70 3.20 6 -7 -10 34.10 2.30 -6 7 10 39.70 3.40 5 -7 -10 7.70 1.60 -5 -7 10 3.40 0.80 5 -7 -10 2.90 1.10 5 -7 -10 4.10 1.90 5 7 -10 5.00 1.20 -5 7 10 5.70 1.80 4 -7 -10 39.40 4.40 -4 -7 10 39.60 2.20 4 -7 -10 37.40 3.40 4 -7 -10 40.20 2.90 4 7 -10 42.30 2.70 -4 7 10 38.30 2.80 -3 -7 10 23.90 1.60 3 -7 -10 24.60 2.40 -3 -7 10 22.20 1.70 3 -7 -10 23.60 3.10 3 -7 -10 26.80 3.10 -3 7 10 24.20 2.50 3 7 -10 26.30 2.10 -2 -7 10 1.70 0.90 2 -7 -10 1.60 1.60 2 -7 -10 -0.60 2.10 -2 -7 10 1.40 0.70 -2 7 10 0.40 1.30 2 7 -10 2.40 0.90 -1 -7 10 57.49 2.80 -1 -7 10 52.59 3.10 1 -7 -10 48.20 4.10 1 7 -10 57.09 3.20 -1 7 10 58.39 4.20 0 -7 -10 45.00 3.80 0 -7 10 53.79 3.10 0 -7 10 53.89 2.90 0 7 -10 53.59 3.10 0 7 10 61.99 4.40 0 7 -10 49.50 3.00 1 -7 10 17.40 1.70 -1 -7 -10 14.10 2.30 1 7 10 15.80 2.70 -1 7 -10 16.70 1.70 -1 7 -10 18.30 3.30 -1 7 -10 15.40 1.80 -2 -7 -10 6.10 1.80 -2 7 -10 12.00 1.50 2 7 10 8.20 2.30 -2 7 -10 5.70 3.00 -2 7 -10 6.90 1.30 3 -7 10 10.20 1.80 -3 -7 -10 8.10 2.30 -3 7 -10 11.40 1.60 -3 7 -10 11.40 1.50 3 7 10 12.30 2.80 -4 -7 -10 -0.20 1.70 4 7 10 1.40 2.20 -4 7 -10 1.20 1.20 -4 7 -10 1.50 1.20 -5 -7 -10 6.00 2.10 5 7 10 4.70 2.70 -5 7 -10 7.00 1.60 -5 7 -10 6.10 1.50 6 7 10 10.80 3.50 -6 7 -10 9.60 1.80 -6 7 -10 8.40 1.80 -7 -7 -10 4.10 2.40 7 -7 10 6.20 1.90 -7 7 -10 9.60 2.00 -7 7 -10 8.30 2.00 8 -7 10 5.00 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5.20 1.00 -4 -8 10 5.10 1.20 4 8 -10 8.40 1.60 -4 8 10 3.60 1.40 3 -8 -10 8.30 2.60 3 -8 -10 8.90 1.60 -3 -8 10 8.10 1.30 -3 -8 10 9.70 1.20 3 -8 -10 9.30 2.40 -3 8 10 9.20 1.70 3 8 -10 7.60 1.40 -2 -8 10 24.60 1.80 -2 -8 10 21.40 2.10 2 -8 -10 19.50 2.90 2 -8 -10 22.60 3.50 2 8 -10 26.10 2.20 -2 8 10 23.00 2.60 1 -8 -10 15.60 2.90 -1 -8 10 14.90 1.50 -1 -8 10 16.70 2.00 -1 8 10 14.60 2.50 1 8 -10 15.80 1.70 0 -8 -10 50.39 4.30 0 -8 10 51.89 3.00 0 -8 10 51.29 3.30 0 8 -10 46.40 2.90 0 8 -10 46.50 3.10 0 8 10 45.30 4.10 -1 -8 -10 43.90 4.20 1 -8 10 37.90 2.90 1 -8 10 42.90 2.80 -1 8 -10 41.80 2.70 -1 8 -10 38.10 2.80 -2 -8 -10 6.30 2.40 2 -8 10 4.70 1.60 -2 8 -10 7.80 1.30 2 8 10 9.10 2.60 -2 8 -10 7.80 1.60 -2 8 -10 10.60 3.70 -3 -8 -10 0.70 2.00 3 8 10 -0.60 2.30 -3 8 -10 1.30 1.40 -3 8 -10 1.70 1.10 -3 8 -10 -0.40 3.50 -4 8 -10 33.80 2.80 4 8 10 23.80 3.90 -4 8 -10 30.80 2.50 -5 -8 -10 -1.60 2.30 5 8 10 2.50 2.80 -5 8 -10 1.80 1.30 -5 8 -10 -1.10 1.50 -6 -8 -10 11.90 3.00 -6 8 -10 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18 1.30 2.50 -2 -2 -18 1.60 1.80 -2 2 -18 3.90 2.40 -2 2 -18 0.30 1.40 11 -3 -18 2.50 1.90 11 -3 -18 1.50 2.00 11 3 -18 -0.30 1.80 10 -3 -18 0.70 1.80 10 -3 -18 -0.30 1.60 10 3 -18 4.10 1.80 9 -3 -18 -0.60 1.70 9 -3 -18 -3.90 1.70 9 3 -18 4.30 1.70 8 -3 -18 -1.50 1.60 8 -3 -18 1.30 1.70 8 3 -18 2.70 1.70 7 -3 -18 1.20 1.80 7 -3 -18 3.90 1.80 6 -3 -18 12.40 2.20 6 -3 -18 13.20 2.50 6 3 -18 21.00 4.20 5 -3 -18 -2.30 1.60 5 -3 -18 2.30 1.80 5 3 -18 2.20 1.80 4 -3 -18 2.50 1.80 4 -3 -18 3.60 1.80 4 3 -18 4.50 1.80 -4 3 18 5.80 2.20 3 -3 -18 12.80 2.50 3 -3 -18 9.90 2.10 3 3 -18 12.10 2.60 -3 3 18 9.90 2.50 2 -3 -18 3.70 3.70 2 -3 -18 1.00 1.70 1 -3 -18 7.00 2.50 1 -3 -18 1.90 2.00 -1 3 18 4.30 2.60 1 3 -18 7.00 2.30 0 -3 -18 -1.00 1.70 0 -3 -18 -1.20 2.30 0 3 18 0.00 2.60 0 3 -18 2.40 2.00 -1 -3 -18 -2.90 2.40 1 -3 18 6.60 2.60 -1 -3 -18 4.00 1.90 -1 3 -18 -1.10 2.00 1 3 18 -0.20 2.90 10 -4 -18 5.00 2.20 10 -4 -18 7.30 2.00 10 4 -18 3.70 1.90 9 -4 -18 2.00 1.70 9 -4 -18 3.60 2.20 9 4 -18 0.00 1.70 8 -4 -18 0.30 2.00 8 -4 -18 -2.90 1.60 8 4 -18 3.80 1.70 7 -4 -18 4.30 2.10 7 -4 -18 12.70 2.20 7 4 -18 4.00 1.80 6 -4 -18 56.69 4.40 6 -4 -18 52.79 4.40 6 4 -18 58.09 4.20 5 -4 -18 0.20 2.00 5 -4 -18 0.20 1.90 5 4 -18 2.50 1.90 4 -4 -18 -0.30 1.90 4 -4 -18 4.70 2.20 4 4 -18 6.00 2.50 -4 4 18 4.60 2.40 3 -4 -18 0.70 1.90 3 4 -18 3.30 2.30 2 -4 -18 -0.50 2.20 2 -4 -18 5.10 2.00 -2 4 18 3.50 2.60 2 4 -18 1.00 1.80 1 -4 -18 10.90 3.00 1 -4 -18 12.10 2.40 1 4 -18 7.20 2.40 -1 4 18 7.00 3.00 0 -4 -18 3.20 2.60 0 -4 -18 2.40 2.20 0 4 -18 1.40 2.10 0 4 18 2.40 2.90 8 -5 -18 30.40 3.20 8 -5 -18 28.20 3.50 8 5 -18 20.80 2.80 7 -5 -18 0.10 1.80 7 -5 -18 0.90 2.20 7 5 -18 -1.60 1.80 6 -5 -18 2.00 2.10 6 -5 -18 -1.30 1.90 6 5 -18 -1.80 1.60 5 -5 -18 4.80 2.40 5 -5 -18 1.30 2.10 5 5 -18 3.80 1.80 4 -5 -18 0.70 2.30 -4 5 18 4.90 2.70 4 5 -18 3.90 2.00 3 -5 -18 9.90 2.60 3 -5 -18 15.20 2.80 3 5 -18 10.50 2.50 -3 5 18 14.30 3.30 2 -5 -18 2.40 2.50 2 -5 -18 3.80 2.40 2 5 -18 4.00 1.90 -2 5 18 2.30 2.80 11 0 -19 -0.10 1.70 10 0 -19 3.30 1.70 9 0 -19 0.20 1.60 8 0 -19 1.70 1.70 7 0 -19 9.40 2.10 6 0 -19 -0.30 0.90 6 0 -19 0.30 1.60 5 0 -19 3.10 1.00 5 0 -19 3.00 2.00 4 0 -19 -1.40 1.00 4 0 -19 -0.30 1.70 3 0 -19 21.60 3.20 3 0 -19 20.10 2.30 -2 0 19 -0.60 2.00 2 0 -19 1.60 1.20 2 0 -19 -0.50 1.70 -1 0 19 5.00 2.60 1 0 -19 1.60 2.20 1 0 -19 6.60 1.50 0 0 19 -0.60 2.50 0 0 -19 -2.70 1.40 0 0 -19 1.00 2.30 11 -1 -19 8.30 2.10 11 1 -19 10.40 2.20 10 -1 -19 0.80 1.80 10 -1 -19 2.20 1.70 10 1 -19 -0.60 1.70 9 -1 -19 1.80 1.80 9 -1 -19 1.30 1.50 9 1 -19 -0.10 1.70 8 -1 -19 -1.50 2.30 8 -1 -19 1.00 1.70 8 1 -19 -2.50 1.60 7 -1 -19 4.40 2.10 7 -1 -19 -0.10 1.60 7 1 -19 -1.30 1.60 6 -1 -19 1.30 1.30 6 -1 -19 1.70 1.80 6 1 -19 1.90 1.80 5 -1 -19 13.80 1.80 5 -1 -19 10.70 2.30 5 1 -19 17.90 2.80 4 -1 -19 9.50 2.40 4 -1 -19 5.50 1.50 4 1 -19 6.20 2.00 3 -1 -19 9.50 1.70 3 -1 -19 5.70 2.40 -3 1 19 7.80 2.50 3 1 -19 8.50 2.30 2 -1 -19 1.00 2.10 2 -1 -19 -2.10 1.40 -2 1 19 -0.40 2.30 2 1 -19 1.10 1.90 1 -1 -19 1.40 1.50 1 -1 -19 0.90 2.20 -1 -1 19 1.00 2.30 -1 1 19 0.00 2.40 1 1 -19 1.40 2.10 0 -1 19 -1.40 2.30 0 -1 -19 2.60 2.70 0 -1 -19 0.70 1.60 0 1 -19 -1.90 2.20 0 1 19 0.40 2.90 10 -2 -19 3.50 2.00 10 -2 -19 10.10 2.10 10 2 -19 -1.40 1.70 9 -2 -19 5.60 1.90 9 -2 -19 6.30 2.00 9 2 -19 4.60 1.90 8 -2 -19 6.30 2.10 8 -2 -19 3.80 1.80 8 2 -19 6.30 1.90 7 -2 -19 15.70 2.70 7 -2 -19 11.00 2.10 7 2 -19 12.30 2.30 6 -2 -19 2.90 1.70 6 -2 -19 1.80 1.90 6 2 -19 2.00 1.80 5 -2 -19 3.70 2.00 5 -2 -19 5.10 1.70 5 2 -19 8.70 2.00 4 -2 -19 6.30 1.80 4 -2 -19 5.70 2.20 4 2 -19 4.90 2.00 3 -2 -19 4.70 2.30 3 -2 -19 1.10 1.60 3 2 -19 1.70 1.80 -3 2 19 1.90 2.40 2 -2 -19 3.50 1.70 2 -2 -19 2.20 2.20 2 2 -19 1.50 1.90 -2 2 19 -1.50 2.30 1 -2 -19 2.40 2.30 -1 2 19 -1.20 2.50 1 2 -19 2.40 2.10 0 -2 19 2.30 2.50 0 2 -19 1.90 2.20 9 -3 -19 0.40 1.80 9 -3 -19 1.50 2.00 9 3 -19 5.20 2.20 8 -3 -19 9.80 2.20 8 -3 -19 11.30 2.30 8 3 -19 12.10 2.30 7 -3 -19 13.40 2.70 7 -3 -19 20.90 2.70 7 3 -19 13.60 2.50 6 -3 -19 1.10 2.00 6 -3 -19 -2.40 1.80 6 3 -19 4.20 1.80 5 -3 -19 12.50 2.40 5 -3 -19 7.90 2.40 5 3 -19 14.50 2.50 4 -3 -19 0.80 2.10 4 3 -19 1.40 1.80 -4 3 19 0.20 2.40 3 -3 -19 14.40 2.40 3 -3 -19 18.40 3.10 -3 3 19 14.60 3.10 3 3 -19 16.50 2.80 2 -3 -19 1.80 2.00 2 -3 -19 7.60 2.70 2 3 -19 2.10 2.10 -2 3 19 4.80 2.70 1 -3 -19 7.20 3.00 1 3 -19 -1.20 2.00 -1 3 19 2.50 3.00 7 -4 -19 42.90 3.90 7 -4 -19 39.30 4.00 7 4 -19 35.10 3.80 6 -4 -19 6.80 2.40 6 -4 -19 7.90 2.50 6 4 -19 10.20 2.40 5 -4 -19 -0.60 2.10 5 -4 -19 1.30 2.00 5 4 -19 3.00 2.00 4 -4 -19 2.40 2.20 4 -4 -19 0.90 2.20 -4 4 19 2.90 2.70 4 4 -19 2.40 1.90 3 -4 -19 1.80 2.50 3 4 -19 1.30 1.90 -3 4 19 3.30 2.80 8 0 -20 1.20 1.80 7 0 -20 -1.90 1.80 6 0 -20 4.00 2.10 5 0 -20 2.10 2.00 4 0 -20 21.90 3.20 8 -1 -20 -0.50 1.80 8 1 -20 -3.60 3.00 7 -1 -20 -2.10 1.80 7 1 -20 -3.30 1.90 6 -1 -20 0.00 1.90 6 1 -20 -1.10 1.80 5 -1 -20 2.00 2.10 5 1 -20 5.70 2.20 4 -1 -20 -2.20 2.20 4 -1 -20 3.30 2.20 4 1 -20 0.10 2.10 3 -1 -20 3.90 1.80 7 -2 -20 1.50 2.00 7 -2 -20 4.00 1.90 6 -2 -20 0.10 2.00 6 -2 -20 -0.30 1.80 5 -2 -20 -2.00 1.70 5 -2 -20 -1.00 2.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 35800 _shelx_res_file ; TITL ds123_a.res in P2(1)/n ds123.res created by SHELXL-2018/3 at 11:28:19 on 21-Apr-2021 REM Old TITL DS123 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.150, Rweak 0.008, Alpha 0.027, Orientation as input REM Formula found by SHELXT: C26 N2 O CELL 0.71073 14.3057 9.6392 16.3024 90 108.977 90 ZERR 4 0.0013 0.0007 0.0013 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O UNIT 104 112 8 4 L.S. 8 PLAN 3 SIZE 0.32 0.18 0.03 TEMP -123.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -2 50.3 REM REM REM WGHT 0.049900 0.845100 FVAR 0.30584 O1 4 0.350567 0.680067 0.634405 11.00000 0.03349 0.02752 = 0.04203 -0.00278 0.01130 0.00871 N2 3 0.711501 0.252314 0.651321 11.00000 0.02617 0.02206 = 0.02467 -0.00201 0.00749 0.00097 N1 3 0.574629 0.135026 0.576459 11.00000 0.02686 0.02518 = 0.02640 -0.00114 0.00729 0.00230 C7 1 0.610084 0.253490 0.614539 11.00000 0.02753 0.02708 = 0.02082 0.00267 0.00793 0.00283 C9 1 0.835102 0.438248 0.657794 11.00000 0.02489 0.01977 = 0.02663 -0.00142 0.00788 0.00571 C6 1 0.742608 0.121846 0.635390 11.00000 0.03049 0.02178 = 0.02210 0.00186 0.01123 0.00249 C15 1 0.546521 0.370976 0.619075 11.00000 0.02772 0.02699 = 0.01992 -0.00062 0.00565 0.00439 C1 1 0.656663 0.050564 0.588628 11.00000 0.02889 0.02468 = 0.02234 0.00177 0.00927 0.00206 C17 1 0.505644 0.615021 0.613528 11.00000 0.03562 0.02430 = 0.02523 0.00115 0.00775 0.00280 AFIX 43 H17 2 0.522454 0.708718 0.606838 11.00000 -1.20000 AFIX 0 C18 1 0.417725 0.583963 0.627196 11.00000 0.02993 0.02826 = 0.02289 -0.00037 0.00423 0.00860 C8 1 0.776845 0.357549 0.704382 11.00000 0.02800 0.02595 = 0.02397 -0.00304 0.00611 0.00044 AFIX 23 H8A 2 0.823789 0.311896 0.755747 11.00000 -1.20000 H8B 2 0.736704 0.423506 0.725444 11.00000 -1.20000 AFIX 0 C5 1 0.835718 0.061910 0.658265 11.00000 0.02763 0.02999 = 0.02393 0.00274 0.00834 0.00077 AFIX 43 H5 2 0.893481 0.111446 0.690252 11.00000 -1.20000 AFIX 0 C19 1 0.391899 0.445825 0.634170 11.00000 0.02636 0.03111 = 0.03474 -0.00170 0.01000 0.00189 AFIX 43 H19 2 0.330604 0.424005 0.642021 11.00000 -1.20000 AFIX 0 C2 1 0.662366 -0.085580 0.561512 11.00000 0.03437 0.02483 = 0.02848 0.00016 0.01254 -0.00130 AFIX 43 H2 2 0.604818 -0.134800 0.528710 11.00000 -1.20000 AFIX 0 C14 1 0.911407 0.523868 0.706200 11.00000 0.03064 0.02454 = 0.02846 -0.00235 0.00642 0.00406 AFIX 43 H14 2 0.925754 0.530467 0.767205 11.00000 -1.20000 AFIX 0 C10 1 0.814808 0.431259 0.568516 11.00000 0.02768 0.02695 = 0.02742 -0.00087 0.00691 0.00489 AFIX 43 H10 2 0.762893 0.373364 0.534517 11.00000 -1.20000 AFIX 0 C20 1 0.455655 0.341432 0.629616 11.00000 0.03248 0.02530 = 0.02937 0.00020 0.00683 0.00075 AFIX 43 H20 2 0.437451 0.247555 0.633726 11.00000 -1.20000 AFIX 0 C16 1 0.569429 0.508501 0.609608 11.00000 0.02897 0.02907 = 0.02484 0.00067 0.00931 0.00255 AFIX 43 H16 2 0.629935 0.530316 0.600256 11.00000 -1.20000 AFIX 0 C4 1 0.840074 -0.073556 0.632112 11.00000 0.03207 0.03050 = 0.03088 0.00474 0.01377 0.00761 AFIX 43 H4 2 0.902394 -0.118716 0.646990 11.00000 -1.20000 AFIX 0 C3 1 0.754873 -0.146129 0.584166 11.00000 0.04184 0.02338 = 0.03386 0.00097 0.01857 0.00394 AFIX 43 H3 2 0.760861 -0.238922 0.566880 11.00000 -1.20000 AFIX 0 C11 1 0.869811 0.508187 0.528800 11.00000 0.03757 0.03181 = 0.03030 0.00394 0.01532 0.00876 AFIX 43 H11 2 0.854981 0.503161 0.467686 11.00000 -1.20000 AFIX 0 C13 1 0.966589 0.599518 0.666168 11.00000 0.02818 0.02428 = 0.04392 -0.00201 0.00932 -0.00014 AFIX 43 H13 2 1.018967 0.656944 0.699922 11.00000 -1.20000 AFIX 0 C12 1 0.945875 0.591962 0.577207 11.00000 0.03325 0.02591 = 0.04626 0.00685 0.01901 0.00491 AFIX 43 H12 2 0.983728 0.644025 0.549780 11.00000 -1.20000 AFIX 0 C21 1 0.377833 0.823803 0.634908 11.00000 0.04048 0.02586 = 0.04196 -0.00061 0.01255 0.00629 AFIX 23 H21A 2 0.380986 0.851037 0.577313 11.00000 -1.20000 H21B 2 0.443518 0.839772 0.678704 11.00000 -1.20000 AFIX 0 C24 1 0.120962 0.982288 0.616397 11.00000 0.03952 0.03634 = 0.04827 0.00303 0.01438 0.00733 AFIX 23 H24A 2 0.054475 0.959653 0.575868 11.00000 -1.20000 H24B 2 0.121849 0.957698 0.675606 11.00000 -1.20000 AFIX 0 C26 1 0.055428 1.222645 0.626877 11.00000 0.04415 0.04203 = 0.04206 0.00136 0.01881 0.01023 AFIX 137 H26A 2 -0.007303 1.199254 0.582282 11.00000 -1.50000 H26B 2 0.069379 1.321545 0.623109 11.00000 -1.50000 H26C 2 0.050857 1.202249 0.684342 11.00000 -1.50000 AFIX 0 C25 1 0.137745 1.137609 0.612833 11.00000 0.04575 0.03754 = 0.05732 0.00539 0.02633 0.01061 AFIX 23 H25A 2 0.200929 1.162309 0.657797 11.00000 -1.20000 H25B 2 0.143581 1.161314 0.555610 11.00000 -1.20000 AFIX 0 C23 1 0.197667 0.892875 0.593325 11.00000 0.05207 0.03809 = 0.03747 -0.00167 0.00521 0.00965 AFIX 23 H23A 2 0.177602 0.794288 0.591145 11.00000 -1.20000 H23B 2 0.198534 0.919180 0.534875 11.00000 -1.20000 AFIX 0 C22 1 0.299742 0.908214 0.656852 11.00000 0.05106 0.03403 = 0.04885 -0.00441 0.00826 0.01046 AFIX 23 H22A 2 0.298728 0.880129 0.714969 11.00000 -1.20000 H22B 2 0.318687 1.007348 0.660047 11.00000 -1.20000 AFIX 0 HKLF 4 REM ds123_a.res in P2(1)/n REM wR2 = 0.1162, GooF = S = 1.032, Restrained GooF = 1.032 for all data REM R1 = 0.0454 for 2875 Fo > 4sig(Fo) and 0.0680 for all 3813 data REM 263 parameters refined using 0 restraints END WGHT 0.0499 0.8452 REM Highest difference peak 0.516, deepest hole -0.253, 1-sigma level 0.047 Q1 1 0.2241 0.9024 0.6689 11.00000 0.05 0.52 Q2 1 0.2814 0.9156 0.5940 11.00000 0.05 0.41 Q3 1 0.2036 1.1838 0.6095 11.00000 0.05 0.16 ; _shelx_res_checksum 76807 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 0.35057(10) 0.68007(13) 0.63440(8) 0.0346(3) Uani d 1 . . N N2 0.71150(11) 0.25231(14) 0.65132(9) 0.0245(3) Uani d 1 . . N N1 0.57463(11) 0.13503(15) 0.57646(9) 0.0265(3) Uani d 1 . . C C7 0.61008(13) 0.25349(18) 0.61454(11) 0.0251(4) Uani d 1 . . C C9 0.83510(13) 0.43825(17) 0.65779(11) 0.0239(4) Uani d 1 . . C C6 0.74261(13) 0.12185(17) 0.63539(11) 0.0241(4) Uani d 1 . . C C15 0.54652(13) 0.37098(18) 0.61908(11) 0.0254(4) Uani d 1 . . C C1 0.65666(13) 0.05056(18) 0.58863(11) 0.0251(4) Uani d 1 . . C C17 0.50564(14) 0.61502(19) 0.61353(11) 0.0289(4) Uani d 1 . . H H17 0.522454 0.708718 0.606838 0.035 Uiso calc 1 . . C C18 0.41772(13) 0.58396(19) 0.62720(11) 0.0281(4) Uani d 1 . . C C8 0.77685(13) 0.35755(18) 0.70438(11) 0.0265(4) Uani d 1 . . H H8A 0.823789 0.311896 0.755747 0.032 Uiso calc 1 . . H H8B 0.736704 0.423506 0.725444 0.032 Uiso calc 1 . . C C5 0.83572(13) 0.06191(19) 0.65827(11) 0.0272(4) Uani d 1 . . H H5 0.893481 0.111446 0.690252 0.033 Uiso calc 1 . . C C19 0.39190(14) 0.44582(19) 0.63417(12) 0.0307(4) Uani d 1 . . H H19 0.330604 0.424005 0.642021 0.037 Uiso calc 1 . . C C2 0.66237(14) -0.08558(18) 0.56151(12) 0.0287(4) Uani d 1 . . H H2 0.604818 -0.134800 0.528710 0.034 Uiso calc 1 . . C C14 0.91141(13) 0.52387(18) 0.70620(12) 0.0287(4) Uani d 1 . . H H14 0.925754 0.530467 0.767205 0.034 Uiso calc 1 . . C C10 0.81481(14) 0.43126(18) 0.56852(11) 0.0278(4) Uani d 1 . . H H10 0.762893 0.373364 0.534517 0.033 Uiso calc 1 . . C C20 0.45566(14) 0.34143(19) 0.62962(11) 0.0298(4) Uani d 1 . . H H20 0.437451 0.247555 0.633726 0.036 Uiso calc 1 . . C C16 0.56943(14) 0.50850(18) 0.60961(11) 0.0275(4) Uani d 1 . . H H16 0.629935 0.530316 0.600256 0.033 Uiso calc 1 . . C C4 0.84007(14) -0.07356(19) 0.63211(12) 0.0303(4) Uani d 1 . . H H4 0.902394 -0.118716 0.646990 0.036 Uiso calc 1 . . C C3 0.75487(15) -0.14613(19) 0.58417(12) 0.0315(4) Uani d 1 . . H H3 0.760861 -0.238922 0.566880 0.038 Uiso calc 1 . . C C11 0.86981(14) 0.50819(19) 0.52880(12) 0.0322(5) Uani d 1 . . H H11 0.854981 0.503161 0.467686 0.039 Uiso calc 1 . . C C13 0.96659(14) 0.59952(19) 0.66617(13) 0.0327(5) Uani d 1 . . H H13 1.018967 0.656944 0.699922 0.039 Uiso calc 1 . . C C12 0.94587(14) 0.59196(19) 0.57721(13) 0.0337(5) Uani d 1 . . H H12 0.983728 0.644025 0.549780 0.040 Uiso calc 1 . . C C21 0.37783(15) 0.82380(19) 0.63491(13) 0.0363(5) Uani d 1 . . H H21A 0.380986 0.851037 0.577313 0.044 Uiso calc 1 . . H H21B 0.443518 0.839772 0.678704 0.044 Uiso calc 1 . . C C24 0.12096(16) 0.9823(2) 0.61640(14) 0.0414(5) Uani d 1 . . H H24A 0.054475 0.959653 0.575868 0.050 Uiso calc 1 . . H H24B 0.121849 0.957698 0.675606 0.050 Uiso calc 1 . . C C26 0.05543(16) 1.2226(2) 0.62688(14) 0.0416(5) Uani d 1 . . H H26A -0.007303 1.199254 0.582282 0.062 Uiso calc 1 . . H H26B 0.069379 1.321545 0.623109 0.062 Uiso calc 1 . . H H26C 0.050857 1.202249 0.684342 0.062 Uiso calc 1 . . C C25 0.13774(16) 1.1376(2) 0.61283(15) 0.0445(6) Uani d 1 . . H H25A 0.200929 1.162309 0.657797 0.053 Uiso calc 1 . . H H25B 0.143581 1.161314 0.555610 0.053 Uiso calc 1 . . C C23 0.19767(16) 0.8929(2) 0.59333(14) 0.0448(5) Uani d 1 . . H H23A 0.177602 0.794288 0.591145 0.054 Uiso calc 1 . . H H23B 0.198534 0.919180 0.534875 0.054 Uiso calc 1 . . C C22 0.29974(16) 0.9082(2) 0.65685(14) 0.0466(6) Uani d 1 . . H H22A 0.298728 0.880129 0.714969 0.056 Uiso calc 1 . . H H22B 0.318687 1.007348 0.660047 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 0.0335(8) 0.0275(7) 0.0420(8) 0.0087(6) 0.0113(6) -0.0028(6) N2 0.0262(9) 0.0221(8) 0.0247(8) 0.0010(6) 0.0075(7) -0.0020(6) N1 0.0269(8) 0.0252(8) 0.0264(8) 0.0023(7) 0.0073(7) -0.0011(6) C7 0.0275(10) 0.0271(10) 0.0208(9) 0.0028(8) 0.0079(8) 0.0027(7) C9 0.0249(10) 0.0198(9) 0.0266(9) 0.0057(7) 0.0079(8) -0.0014(7) C6 0.0305(10) 0.0218(9) 0.0221(9) 0.0025(8) 0.0112(8) 0.0019(7) C15 0.0277(10) 0.0270(10) 0.0199(9) 0.0044(8) 0.0056(8) -0.0006(7) C1 0.0289(10) 0.0247(9) 0.0223(9) 0.0021(8) 0.0093(8) 0.0018(7) C17 0.0356(11) 0.0243(10) 0.0252(9) 0.0028(8) 0.0078(8) 0.0011(7) C18 0.0299(10) 0.0283(10) 0.0229(9) 0.0086(8) 0.0042(8) -0.0004(7) C8 0.0280(10) 0.0260(9) 0.0240(9) 0.0004(8) 0.0061(8) -0.0030(7) C5 0.0276(10) 0.0300(10) 0.0239(9) 0.0008(8) 0.0083(8) 0.0027(8) C19 0.0264(10) 0.0311(11) 0.0347(11) 0.0019(8) 0.0100(9) -0.0017(8) C2 0.0344(11) 0.0248(10) 0.0285(10) -0.0013(8) 0.0125(8) 0.0002(8) C14 0.0306(11) 0.0245(9) 0.0285(10) 0.0041(8) 0.0064(8) -0.0024(8) C10 0.0277(10) 0.0269(10) 0.0274(10) 0.0049(8) 0.0069(8) -0.0009(8) C20 0.0325(11) 0.0253(10) 0.0294(10) 0.0008(8) 0.0068(8) 0.0002(8) C16 0.0290(10) 0.0291(10) 0.0248(10) 0.0025(8) 0.0093(8) 0.0007(8) C4 0.0321(11) 0.0305(10) 0.0309(10) 0.0076(9) 0.0138(9) 0.0047(8) C3 0.0418(12) 0.0234(10) 0.0339(10) 0.0039(9) 0.0186(9) 0.0010(8) C11 0.0376(12) 0.0318(11) 0.0303(10) 0.0088(9) 0.0153(9) 0.0039(8) C13 0.0282(11) 0.0243(10) 0.0439(12) -0.0001(8) 0.0093(9) -0.0020(8) C12 0.0333(11) 0.0259(10) 0.0463(12) 0.0049(9) 0.0190(10) 0.0068(9) C21 0.0405(13) 0.0259(11) 0.0420(12) 0.0063(9) 0.0126(10) -0.0006(8) C24 0.0395(13) 0.0363(12) 0.0483(13) 0.0073(10) 0.0144(10) 0.0030(10) C26 0.0441(13) 0.0420(12) 0.0421(12) 0.0102(10) 0.0188(10) 0.0014(10) C25 0.0457(14) 0.0375(12) 0.0573(14) 0.0106(10) 0.0263(12) 0.0054(10) C23 0.0521(14) 0.0381(12) 0.0375(12) 0.0097(11) 0.0052(11) -0.0017(9) C22 0.0511(14) 0.0340(12) 0.0488(13) 0.0105(11) 0.0083(11) -0.0044(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _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 C18 O1 C21 . . 117.15(15) ? C7 N2 C6 . . 106.42(14) ? C7 N2 C8 . . 129.33(14) ? C6 N2 C8 . . 124.01(15) ? C7 N1 C1 . . 105.21(15) ? N2 C7 C15 . . 124.45(16) ? N1 C7 N2 . . 112.75(15) ? N1 C7 C15 . . 122.76(16) ? C14 C9 C8 . . 118.62(15) ? C10 C9 C8 . . 122.63(16) ? C10 C9 C14 . . 118.74(16) ? N2 C6 C1 . . 105.60(15) ? N2 C6 C5 . . 131.77(17) ? C5 C6 C1 . . 122.63(16) ? C20 C15 C7 . . 117.75(16) ? C16 C15 C7 . . 123.98(16) ? C16 C15 C20 . . 118.20(16) ? N1 C1 C6 . . 110.01(15) ? N1 C1 C2 . . 129.78(17) ? C2 C1 C6 . . 120.21(16) ? C18 C17 H17 . . 120.2 ? C18 C17 C16 . . 119.61(17) ? C16 C17 H17 . . 120.2 ? O1 C18 C17 . . 124.75(17) ? O1 C18 C19 . . 115.30(16) ? C17 C18 C19 . . 119.95(17) ? N2 C8 C9 . . 114.30(14) ? N2 C8 H8A . . 108.7 ? N2 C8 H8B . . 108.7 ? C9 C8 H8A . . 108.7 ? C9 C8 H8B . . 108.7 ? H8A C8 H8B . . 107.6 ? C6 C5 H5 . . 121.7 ? C4 C5 C6 . . 116.52(17) ? C4 C5 H5 . . 121.7 ? C18 C19 H19 . . 120.2 ? C20 C19 C18 . . 119.69(17) ? C20 C19 H19 . . 120.2 ? C1 C2 H2 . . 121.2 ? C3 C2 C1 . . 117.51(18) ? C3 C2 H2 . . 121.2 ? C9 C14 H14 . . 119.7 ? C13 C14 C9 . . 120.51(17) ? C13 C14 H14 . . 119.7 ? C9 C10 H10 . . 119.8 ? C11 C10 C9 . . 120.42(18) ? C11 C10 H10 . . 119.8 ? C15 C20 H20 . . 119.4 ? C19 C20 C15 . . 121.19(17) ? C19 C20 H20 . . 119.4 ? C15 C16 C17 . . 121.28(17) ? C15 C16 H16 . . 119.4 ? C17 C16 H16 . . 119.4 ? C5 C4 H4 . . 119.2 ? C5 C4 C3 . . 121.69(17) ? C3 C4 H4 . . 119.2 ? C2 C3 C4 . . 121.43(17) ? C2 C3 H3 . . 119.3 ? C4 C3 H3 . . 119.3 ? C10 C11 H11 . . 119.7 ? C12 C11 C10 . . 120.56(18) ? C12 C11 H11 . . 119.7 ? C14 C13 H13 . . 119.8 ? C14 C13 C12 . . 120.37(18) ? C12 C13 H13 . . 119.8 ? C11 C12 C13 . . 119.39(17) ? C11 C12 H12 . . 120.3 ? C13 C12 H12 . . 120.3 ? O1 C21 H21A . . 110.2 ? O1 C21 H21B . . 110.2 ? O1 C21 C22 . . 107.40(16) ? H21A C21 H21B . . 108.5 ? C22 C21 H21A . . 110.2 ? C22 C21 H21B . . 110.2 ? H24A C24 H24B . . 107.6 ? C25 C24 H24A . . 108.7 ? C25 C24 H24B . . 108.7 ? C25 C24 C23 . . 114.15(18) ? C23 C24 H24A . . 108.7 ? C23 C24 H24B . . 108.7 ? H26A C26 H26B . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? C25 C26 H26A . . 109.5 ? C25 C26 H26B . . 109.5 ? C25 C26 H26C . . 109.5 ? C24 C25 H25A . . 109.0 ? C24 C25 H25B . . 109.0 ? C26 C25 C24 . . 112.80(18) ? C26 C25 H25A . . 109.0 ? C26 C25 H25B . . 109.0 ? H25A C25 H25B . . 107.8 ? C24 C23 H23A . . 109.0 ? C24 C23 H23B . . 109.0 ? H23A C23 H23B . . 107.8 ? C22 C23 C24 . . 112.89(17) ? C22 C23 H23A . . 109.0 ? C22 C23 H23B . . 109.0 ? C21 C22 H22A . . 108.7 ? C21 C22 H22B . . 108.7 ? C23 C22 C21 . . 114.30(18) ? C23 C22 H22A . . 108.7 ? C23 C22 H22B . . 108.7 ? H22A C22 H22B . . 107.6 ? 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 C18 . 1.367(2) ? O1 C21 . 1.439(2) ? N2 C7 . 1.378(2) ? N2 C6 . 1.386(2) ? N2 C8 . 1.458(2) ? N1 C7 . 1.320(2) ? N1 C1 . 1.389(2) ? C7 C15 . 1.469(2) ? C9 C8 . 1.513(2) ? C9 C14 . 1.391(2) ? C9 C10 . 1.390(2) ? C6 C1 . 1.398(2) ? C6 C5 . 1.387(2) ? C15 C20 . 1.395(3) ? C15 C16 . 1.386(3) ? C1 C2 . 1.396(2) ? C17 H17 . 0.9500 ? C17 C18 . 1.380(3) ? C17 C16 . 1.389(2) ? C18 C19 . 1.396(3) ? C8 H8A . 0.9900 ? C8 H8B . 0.9900 ? C5 H5 . 0.9500 ? C5 C4 . 1.381(3) ? C19 H19 . 0.9500 ? C19 C20 . 1.376(3) ? C2 H2 . 0.9500 ? C2 C3 . 1.382(3) ? C14 H14 . 0.9500 ? C14 C13 . 1.384(3) ? C10 H10 . 0.9500 ? C10 C11 . 1.385(3) ? C20 H20 . 0.9500 ? C16 H16 . 0.9500 ? C4 H4 . 0.9500 ? C4 C3 . 1.402(3) ? C3 H3 . 0.9500 ? C11 H11 . 0.9500 ? C11 C12 . 1.379(3) ? C13 H13 . 0.9500 ? C13 C12 . 1.385(3) ? C12 H12 . 0.9500 ? C21 H21A . 0.9900 ? C21 H21B . 0.9900 ? C21 C22 . 1.516(3) ? C24 H24A . 0.9900 ? C24 H24B . 0.9900 ? C24 C25 . 1.520(3) ? C24 C23 . 1.535(3) ? C26 H26A . 0.9800 ? C26 H26B . 0.9800 ? C26 H26C . 0.9800 ? C26 C25 . 1.512(3) ? C25 H25A . 0.9900 ? C25 H25B . 0.9900 ? C23 H23A . 0.9900 ? C23 H23B . 0.9900 ? C23 C22 . 1.498(3) ? C22 H22A . 0.9900 ? C22 H22B . 0.9900 ? 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 C18 C19 C20 . . . . -178.63(16) ? O1 C21 C22 C23 . . . . -60.9(2) ? N2 C7 C15 C20 . . . . -141.71(17) ? N2 C7 C15 C16 . . . . 41.3(3) ? N2 C6 C1 N1 . . . . -0.27(18) ? N2 C6 C1 C2 . . . . 179.56(15) ? N2 C6 C5 C4 . . . . 179.23(16) ? N1 C7 C15 C20 . . . . 36.1(2) ? N1 C7 C15 C16 . . . . -140.91(18) ? N1 C1 C2 C3 . . . . -178.94(16) ? C7 N2 C6 C1 . . . . 0.31(17) ? C7 N2 C6 C5 . . . . -178.80(17) ? C7 N2 C8 C9 . . . . -105.68(19) ? C7 N1 C1 C6 . . . . 0.12(18) ? C7 N1 C1 C2 . . . . -179.70(17) ? C7 C15 C20 C19 . . . . -179.81(16) ? C7 C15 C16 C17 . . . . 179.22(16) ? C9 C14 C13 C12 . . . . 0.6(3) ? C9 C10 C11 C12 . . . . 0.5(3) ? C6 N2 C7 N1 . . . . -0.26(18) ? C6 N2 C7 C15 . . . . 177.70(15) ? C6 N2 C8 C9 . . . . 80.8(2) ? C6 C1 C2 C3 . . . . 1.3(2) ? C6 C5 C4 C3 . . . . 0.6(2) ? C1 N1 C7 N2 . . . . 0.09(18) ? C1 N1 C7 C15 . . . . -177.91(15) ? C1 C6 C5 C4 . . . . 0.2(2) ? C1 C2 C3 C4 . . . . -0.4(3) ? C17 C18 C19 C20 . . . . 1.7(3) ? C18 O1 C21 C22 . . . . -171.66(15) ? C18 C17 C16 C15 . . . . 0.1(3) ? C18 C19 C20 C15 . . . . 0.7(3) ? C8 N2 C7 N1 . . . . -174.66(15) ? C8 N2 C7 C15 . . . . 3.3(3) ? C8 N2 C6 C1 . . . . 175.08(14) ? C8 N2 C6 C5 . . . . -4.0(3) ? C8 C9 C14 C13 . . . . 179.99(16) ? C8 C9 C10 C11 . . . . 179.44(16) ? C5 C6 C1 N1 . . . . 178.94(15) ? C5 C6 C1 C2 . . . . -1.2(2) ? C5 C4 C3 C2 . . . . -0.6(3) ? C14 C9 C8 N2 . . . . -169.16(15) ? C14 C9 C10 C11 . . . . 0.1(3) ? C14 C13 C12 C11 . . . . -0.1(3) ? C10 C9 C8 N2 . . . . 11.5(2) ? C10 C9 C14 C13 . . . . -0.6(3) ? C10 C11 C12 C13 . . . . -0.5(3) ? C20 C15 C16 C17 . . . . 2.3(3) ? C16 C15 C20 C19 . . . . -2.7(3) ? C16 C17 C18 O1 . . . . 178.27(16) ? C16 C17 C18 C19 . . . . -2.1(3) ? C21 O1 C18 C17 . . . . -5.4(2) ? C21 O1 C18 C19 . . . . 174.93(16) ? C24 C23 C22 C21 . . . . -178.67(18) ? C25 C24 C23 C22 . . . . 64.6(3) ? C23 C24 C25 C26 . . . . 174.14(18) ? _cod_database_fobs_code 2243833