#------------------------------------------------------------------------------ #$Date: 2021-05-15 07:50:58 +0300 (Sat, 15 May 2021) $ #$Revision: 265247 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243835.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_2243835 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_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 'C19 H22 N2 O' _chemical_formula_moiety 'C19 H22 N2 O' _chemical_formula_sum 'C19 H22 N2 O' _chemical_formula_weight 294.38 _chemical_name_systematic ; 1-Benzyl-2-(4-hexyloxyphenyl)-1H-benzimidazole ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.3802(13) _cell_length_b 9.4076(13) _cell_length_c 37.235(5) _cell_measurement_reflns_used 3935 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 22.22 _cell_measurement_theta_min 2.19 _cell_volume 3285.8(8) _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 0.0973 _diffrn_reflns_av_unetI/netI 0.0602 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_number 26780 _diffrn_reflns_theta_full 25.049 _diffrn_reflns_theta_max 25.049 _diffrn_reflns_theta_min 2.188 _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 0.074 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6420 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.190 _exptl_crystal_description plate _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.317 _refine_diff_density_min -0.398 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 2900 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.168 _refine_ls_R_factor_all 0.1250 _refine_ls_R_factor_gt 0.0988 _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^)+(0.0273P)^2^+15.0864P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2222 _refine_ls_wR_factor_ref 0.2332 _reflns_number_gt 2171 _reflns_number_total 2900 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file mw2176sup1.cif _cod_data_source_block 1 _cod_database_code 2243835 _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 0.988 _shelx_estimated_absorpt_t_max 0.999 _shelx_hkl_file ; 1 0 0 0.10 0.80 -1 0 0 1.00 0.90 -1 0 0 0.30 0.70 2 0 0 631.24 56.19 2 0 0 551.54 56.19 -2 0 0 615.74 56.29 -2 0 0 622.94 56.19 3 0 0 -2.10 2.00 -3 0 0 -2.90 2.20 -3 0 0 2.60 2.00 3 0 0 3.90 2.50 -4 0 0 27.60 5.40 4 0 0 33.40 5.60 -4 0 0 21.60 4.90 4 0 0 19.20 5.00 5 0 0 0.30 3.80 -5 0 0 0.20 3.90 5 0 0 -1.80 3.80 -5 0 0 1.40 4.10 -6 0 0 1.60 3.90 6 0 0 2.70 4.00 6 0 0 7.80 4.20 -6 0 0 3.40 4.20 -7 0 0 -1.30 3.60 7 0 0 -4.50 4.50 -7 0 0 0.20 4.30 -8 0 0 1469.25 131.09 -8 0 0 1270.87 130.49 8 0 0 1424.86 130.49 -9 0 0 2.70 6.30 9 0 0 8.20 6.60 -10 0 0 17.30 9.80 10 0 0 32.70 9.60 -11 0 0 -5.60 6.80 11 0 0 1.10 7.60 0 1 0 -0.20 1.00 0 -1 0 1.30 0.60 0 -1 0 -1.40 0.90 -1 1 0 0.10 1.90 1 1 0 6.20 2.10 1 1 0 2.40 1.30 -1 1 0 -0.70 1.40 1 -1 0 2.60 1.70 -1 -1 0 1.60 1.20 -1 -1 0 3.20 1.80 1 1 0 1.60 1.30 1 -1 0 0.80 1.40 2 -1 0 1030.40 109.29 -2 1 0 1096.69 109.39 -2 -1 0 1245.88 109.49 2 1 0 1324.67 109.49 -2 -1 0 1329.77 109.39 -2 1 0 1042.50 109.29 2 1 0 1254.77 109.39 2 -1 0 1074.79 109.29 2 1 0 1265.37 109.59 3 1 0 14.70 3.30 3 1 0 3.60 2.30 -3 -1 0 10.80 2.70 -3 -1 0 6.70 2.80 4 -1 0 31.60 5.60 -4 -1 0 32.30 5.70 -4 1 0 32.30 5.90 4 -1 0 42.10 6.30 -4 -1 0 26.00 5.80 4 1 0 29.30 5.50 4 1 0 33.20 6.50 4 1 0 36.60 6.10 -4 1 0 27.60 5.40 -5 -1 0 2.70 3.80 -5 -1 0 -2.90 3.70 5 1 0 -1.00 3.10 5 -1 0 -4.70 3.80 -5 1 0 3.40 4.10 -5 1 0 0.70 3.90 5 -1 0 -0.70 3.70 5 1 0 -0.20 4.00 6 1 0 241.98 25.10 -6 -1 0 243.48 24.80 -6 -1 0 232.18 24.60 6 1 0 239.88 24.60 -6 1 0 237.78 24.70 6 1 0 246.68 24.80 -6 1 0 253.57 24.70 6 -1 0 251.37 24.90 6 -1 0 252.87 24.80 -7 1 0 18.20 5.00 -7 -1 0 14.60 5.30 -7 -1 0 7.90 6.50 7 1 0 15.00 5.80 7 -1 0 17.30 5.60 -7 1 0 12.80 5.50 8 1 0 72.29 11.90 8 -1 0 75.49 11.40 8 1 0 60.29 11.00 -8 -1 0 64.99 11.20 -8 -1 0 69.79 10.90 -9 1 0 11.00 7.10 9 1 0 2.20 6.80 -9 -1 0 11.00 6.30 9 -1 0 13.80 7.10 -10 1 0 7.40 8.10 10 -1 0 9.50 8.50 10 1 0 26.70 10.30 -10 -1 0 28.20 8.90 -11 -1 0 -5.60 6.50 -11 1 0 -1.60 7.20 11 -1 0 10.30 9.00 11 1 0 0.50 8.40 0 -2 0 3265.17 281.67 0 2 0 2853.51 281.57 -1 2 0 7.40 3.10 1 2 0 1.50 1.60 -1 2 0 3.30 1.90 1 -2 0 6.10 1.90 1 -2 0 4.60 2.80 -1 -2 0 4.30 1.70 1 2 0 -0.90 2.50 -1 -2 0 2.60 3.00 -2 -2 0 150.88 13.60 2 2 0 153.38 13.60 2 2 0 144.69 14.00 2 2 0 151.68 13.60 -2 2 0 112.89 13.70 -2 -2 0 144.39 14.20 2 -2 0 121.49 13.60 2 -2 0 139.29 14.20 3 2 0 18.80 4.30 -3 -2 0 14.30 4.00 3 2 0 8.60 2.90 3 2 0 15.10 3.70 -4 2 0 78.59 8.60 4 -2 0 77.69 9.00 4 -2 0 70.39 8.80 4 2 0 45.50 8.70 -4 2 0 88.29 9.20 -4 -2 0 63.39 8.40 4 2 0 51.09 8.00 4 2 0 48.30 8.70 -5 -2 0 26.10 5.40 5 2 0 10.60 5.40 5 -2 0 37.10 5.80 5 -2 0 47.60 8.40 -5 2 0 30.90 6.10 5 2 0 25.50 5.20 5 2 0 15.90 5.60 -5 -2 0 26.60 5.70 -5 2 0 33.90 5.90 -6 2 0 14.30 5.20 6 2 0 11.40 5.00 6 -2 0 21.40 5.10 6 -2 0 0.70 4.70 6 2 0 14.60 5.90 -6 -2 0 18.60 5.50 -6 2 0 8.00 4.70 -6 -2 0 17.10 4.80 6 2 0 12.70 4.50 7 2 0 -1.10 4.90 -7 -2 0 -4.80 4.80 7 -2 0 2.90 5.30 -7 2 0 11.90 5.40 -7 2 0 3.80 5.10 -7 -2 0 4.60 4.90 7 2 0 1.90 5.90 8 2 0 123.49 16.70 -8 -2 0 144.79 18.10 8 -2 0 133.79 17.90 -8 2 0 144.09 17.80 8 2 0 171.78 19.70 9 -2 0 2.30 7.20 -9 -2 0 -9.30 4.90 9 2 0 3.90 6.50 -9 2 0 3.20 6.80 10 2 0 55.19 12.40 10 -2 0 56.19 13.20 -10 2 0 55.39 13.70 -10 -2 0 52.29 11.50 11 2 0 4.60 6.90 -11 2 0 -0.60 8.50 11 -2 0 0.50 8.70 11 2 0 5.10 8.70 -11 -2 0 2.20 7.50 0 3 0 2.70 2.90 0 -3 0 8.10 1.80 0 3 0 6.30 1.80 0 -3 0 6.60 3.10 1 -3 0 29.40 4.80 1 3 0 11.50 3.70 1 3 0 14.80 2.60 1 -3 0 27.60 3.20 -1 -3 0 18.30 4.20 -1 -3 0 11.70 2.50 -1 3 0 21.10 4.00 2 3 0 151.88 14.60 2 -3 0 169.78 15.70 2 3 0 145.79 14.50 -2 -3 0 170.58 15.80 -2 3 0 138.19 14.80 2 -3 0 137.09 14.70 -2 -3 0 151.68 14.60 2 3 0 141.69 15.30 -2 3 0 147.39 15.30 -3 3 0 13.20 4.80 3 3 0 -2.80 2.90 3 3 0 1.40 3.00 -3 -3 0 7.70 5.40 3 3 0 1.80 4.50 -3 3 0 3.90 3.60 3 -3 0 7.60 4.90 3 -3 0 4.20 3.30 -3 -3 0 0.10 2.90 3 3 0 1.50 4.50 -4 3 0 75.69 10.00 4 -3 0 88.59 10.00 5 -3 0 29.00 6.10 5 -3 0 19.10 7.20 -5 3 0 26.70 5.60 -5 -3 0 31.20 5.30 5 3 0 23.00 5.10 5 3 0 27.10 6.80 5 3 0 16.80 6.60 -5 3 0 14.90 4.80 5 3 0 37.70 5.90 6 3 0 93.99 13.40 -6 3 0 110.29 13.30 -6 -3 0 94.19 11.60 -6 3 0 88.79 12.70 6 3 0 98.59 12.80 6 -3 0 83.79 11.90 6 3 0 91.59 11.60 6 3 0 105.69 11.80 6 -3 0 116.09 13.80 -7 -3 0 0.90 4.80 7 3 0 4.40 7.00 7 -3 0 13.80 6.30 7 3 0 -1.60 5.20 -7 3 0 7.10 5.70 7 3 0 2.10 4.60 -8 -3 0 227.28 22.30 8 3 0 202.08 22.50 -8 3 0 173.48 22.90 8 3 0 189.78 22.50 8 -3 0 190.18 22.90 -9 -3 0 -3.30 5.90 9 -3 0 28.10 10.40 -9 3 0 7.20 7.90 9 3 0 -2.80 6.50 9 3 0 -1.80 6.30 10 3 0 28.70 10.30 -10 -3 0 5.10 8.60 10 -3 0 4.20 8.90 -10 3 0 8.30 9.70 10 3 0 12.40 8.20 -11 -3 0 6.20 7.90 11 3 0 -0.80 7.50 11 -3 0 -1.40 9.80 11 3 0 8.50 7.70 0 -4 0 336.57 31.90 0 4 0 349.57 33.20 0 4 0 339.47 32.00 0 -4 0 335.47 33.10 1 4 0 6.20 4.90 1 -4 0 19.10 4.00 1 -4 0 10.30 5.20 -1 4 0 10.20 4.60 -1 -4 0 7.20 5.60 -1 4 0 10.50 3.40 -1 -4 0 12.20 3.10 1 4 0 19.40 3.40 -2 -4 0 152.88 14.70 2 4 0 141.39 14.50 2 -4 0 114.99 14.30 2 4 0 134.89 12.90 -2 -4 0 126.39 12.90 -2 4 0 113.29 13.20 2 4 0 132.99 12.80 -2 4 0 122.59 14.40 2 -4 0 107.19 13.20 -3 4 0 5.30 3.70 3 4 0 3.00 4.70 3 4 0 0.00 3.00 -3 4 0 3.60 4.80 3 -4 0 7.30 4.80 -3 -4 0 2.30 5.20 3 4 0 3.10 3.20 3 -4 0 4.80 3.50 4 4 0 125.99 14.10 4 4 0 129.49 14.80 -4 4 0 147.49 14.80 4 -4 0 144.19 15.00 -4 4 0 135.79 14.50 4 4 0 124.99 14.00 4 -4 0 133.39 14.20 4 4 0 123.99 15.00 -4 -4 0 147.59 15.60 -5 -4 0 12.20 6.10 -5 -4 0 9.30 4.20 5 -4 0 36.50 7.00 -5 4 0 43.90 6.30 5 4 0 16.70 5.70 -5 4 0 35.30 6.50 5 4 0 10.40 5.60 5 4 0 10.00 4.10 5 4 0 5.70 3.90 -6 4 0 141.69 15.90 6 4 0 114.59 15.50 6 -4 0 123.19 15.60 -6 -4 0 157.88 15.60 6 4 0 140.29 15.20 6 4 0 131.79 16.10 6 4 0 129.79 16.20 7 4 0 6.70 6.80 -7 4 0 3.40 6.10 7 4 0 14.30 5.90 7 -4 0 11.60 6.90 -7 -4 0 13.80 5.70 7 4 0 6.10 7.30 8 4 0 15.90 7.30 -8 4 0 20.50 8.90 -9 4 0 5.10 7.90 -9 -4 0 0.00 5.70 9 -4 0 9.60 8.80 9 4 0 6.70 6.60 -10 -4 0 13.70 7.30 10 4 0 8.30 8.00 10 -4 0 3.20 10.00 10 4 0 1.50 7.80 11 4 0 4.00 9.40 -11 -4 0 -1.10 9.10 11 4 0 -4.80 7.70 0 -5 0 5.40 5.80 0 5 0 4.10 4.60 0 -5 0 3.40 2.80 0 5 0 4.50 3.10 1 5 0 38.00 5.20 -1 -5 0 28.40 4.90 -1 -5 0 21.40 7.10 1 -5 0 42.70 5.40 1 5 0 33.20 6.80 1 -5 0 49.20 8.10 -2 -5 0 191.08 20.10 -2 5 0 159.08 18.40 2 5 0 191.08 18.10 2 5 0 188.18 19.70 -2 -5 0 186.18 18.30 2 5 0 184.98 18.30 2 -5 0 208.58 20.30 2 -5 0 175.78 18.40 -2 5 0 193.18 19.40 3 -5 0 8.00 3.70 3 -5 0 3.90 5.10 3 5 0 10.00 3.40 -3 -5 0 2.80 4.70 3 5 0 9.60 3.30 -3 5 0 12.40 4.70 3 5 0 9.00 5.20 -4 5 0 158.08 16.30 4 5 0 134.99 15.50 -4 -5 0 128.49 17.10 4 5 0 171.38 18.00 -4 5 0 160.68 16.40 4 -5 0 147.19 16.70 4 -5 0 143.19 15.60 5 5 0 5.50 5.90 5 5 0 -0.10 3.60 -5 -5 0 2.30 6.10 5 -5 0 -3.00 5.50 5 5 0 2.00 3.60 5 -5 0 1.80 3.90 5 5 0 7.60 5.60 -5 5 0 5.10 5.40 6 -5 0 72.79 12.90 6 5 0 86.19 13.90 6 5 0 78.69 12.50 6 5 0 85.59 11.60 -6 5 0 93.29 13.10 6 5 0 85.19 12.60 -7 -5 0 6.10 5.10 7 5 0 3.30 5.20 7 5 0 -2.50 6.20 -8 5 0 0.30 6.80 8 -5 0 2.10 8.10 8 5 0 2.70 6.10 -8 -5 0 2.10 5.30 8 5 0 6.60 7.50 9 5 0 8.60 7.60 -9 -5 0 16.40 7.00 9 -5 0 10.60 8.30 9 5 0 10.40 7.50 10 -5 0 24.80 12.20 10 5 0 4.50 7.40 -10 -5 0 8.10 7.30 10 5 0 3.80 7.80 0 -6 0 297.57 29.80 0 6 0 305.47 29.00 0 -6 0 270.07 27.30 0 6 0 285.27 27.50 -1 -6 0 3.20 2.80 1 -6 0 3.80 5.00 -1 6 0 7.50 3.20 -1 -6 0 1.40 4.70 1 -6 0 6.70 3.10 1 6 0 5.20 5.00 1 6 0 2.20 2.80 -1 6 0 2.10 4.60 -2 6 0 27.70 5.80 2 6 0 16.30 6.20 2 6 0 44.40 5.40 2 -6 0 33.20 8.20 -2 -6 0 45.20 8.80 -2 6 0 18.90 6.30 2 6 0 35.30 5.50 -2 -6 0 40.80 5.50 2 -6 0 29.50 5.40 3 -6 0 -0.40 4.80 3 6 0 2.00 3.00 -3 -6 0 5.40 6.20 3 6 0 0.70 5.20 3 6 0 0.40 3.00 -3 6 0 6.50 4.40 3 -6 0 2.50 3.60 -3 -6 0 3.70 3.30 -4 6 0 21.00 5.50 4 6 0 11.80 7.00 4 -6 0 21.10 5.70 4 6 0 17.40 5.20 -4 -6 0 10.40 7.60 4 6 0 19.20 5.00 4 -6 0 26.80 8.40 5 6 0 9.90 6.90 -5 6 0 35.20 7.70 -5 -6 0 7.00 7.50 5 6 0 7.40 4.90 5 -6 0 39.20 8.10 5 6 0 15.40 5.90 -6 -6 0 151.58 19.00 6 6 0 139.69 18.40 -6 6 0 142.39 17.30 6 6 0 114.19 15.40 7 6 0 -3.00 6.60 7 -6 0 15.00 7.50 7 6 0 -2.10 5.50 -7 6 0 2.40 6.60 8 6 0 70.19 12.70 8 6 0 86.19 13.80 -8 6 0 91.59 17.80 8 -6 0 68.19 15.10 9 -6 0 -4.40 8.50 -9 6 0 1.60 7.60 9 6 0 -8.10 6.60 9 6 0 1.40 6.60 10 -6 0 -4.90 10.50 10 6 0 -1.90 7.50 10 6 0 10.30 8.40 0 -7 0 -4.10 5.20 0 -7 0 0.50 3.00 0 7 0 1.30 3.60 1 -7 0 -0.60 6.50 1 -7 0 6.00 3.70 -1 -7 0 2.70 3.20 1 7 0 -1.00 3.30 -1 -7 0 -11.20 4.60 2 7 0 30.40 5.40 2 -7 0 19.20 8.50 -2 -7 0 32.10 9.30 2 -7 0 28.30 5.50 -2 7 0 22.40 5.50 -2 -7 0 29.30 5.90 2 7 0 24.70 5.40 -3 7 0 12.00 5.50 3 -7 0 5.60 7.40 -3 -7 0 12.90 4.50 3 7 0 14.40 4.40 3 7 0 14.30 4.60 -3 -7 0 2.40 7.10 3 -7 0 2.20 4.30 -4 7 0 41.30 9.20 4 -7 0 35.80 11.20 -4 -7 0 55.59 11.70 4 7 0 53.59 7.50 4 7 0 42.80 8.60 4 -7 0 38.80 7.70 5 7 0 -0.50 6.00 -5 7 0 3.40 6.60 5 -7 0 -5.80 6.90 5 7 0 -3.00 4.20 -5 -7 0 7.60 7.60 6 7 0 58.69 10.00 6 -7 0 60.59 12.20 7 7 0 -0.70 5.50 -7 7 0 4.10 7.60 -7 -7 0 16.10 9.20 7 -7 0 6.60 7.50 7 7 0 7.40 7.60 8 7 0 55.59 10.50 8 7 0 50.59 12.10 8 -7 0 47.50 13.30 9 7 0 -10.20 7.00 9 7 0 -4.80 5.90 0 8 0 130.89 15.20 0 -8 0 168.38 18.00 0 -8 0 126.29 14.70 -1 -8 0 8.10 4.30 -1 -8 0 0.60 8.10 1 8 0 11.10 4.80 1 -8 0 24.00 10.50 1 -8 0 15.10 4.60 -1 8 0 12.70 5.20 2 -8 0 211.28 23.70 2 8 0 194.18 21.20 -2 -8 0 189.88 23.60 2 8 0 215.18 21.10 -2 -8 0 220.78 21.50 2 -8 0 209.08 21.80 -2 8 0 179.58 22.80 3 -8 0 2.00 4.60 3 8 0 7.00 4.90 3 8 0 13.40 4.90 -3 8 0 5.20 5.80 -3 -8 0 17.70 9.20 3 -8 0 22.60 8.70 -3 -8 0 8.40 5.20 -4 -8 0 14.70 9.10 4 8 0 19.80 5.30 -4 8 0 7.30 6.50 4 8 0 4.50 6.00 4 -8 0 38.70 9.60 -5 -8 0 1.50 8.70 5 8 0 -0.20 7.20 5 -8 0 -0.10 7.20 5 8 0 -1.30 5.10 5 8 0 0.20 4.40 6 8 0 3.00 7.80 6 -8 0 11.20 11.10 6 8 0 13.40 5.90 -6 -8 0 14.60 9.60 7 8 0 8.10 8.40 7 8 0 6.90 6.20 -7 -8 0 -1.30 8.10 7 -8 0 5.90 9.70 8 8 0 -1.60 5.80 8 -8 0 16.40 13.30 8 8 0 -0.10 8.10 0 9 0 1.60 4.50 0 -9 0 1.80 8.50 -1 -9 0 -0.80 7.10 1 -9 0 -2.00 4.20 1 9 0 1.90 4.90 -1 9 0 11.60 5.80 -1 -9 0 2.50 4.60 1 -9 0 7.70 9.10 2 -9 0 45.80 8.00 2 -9 0 78.89 14.70 -2 -9 0 49.00 11.60 2 9 0 45.10 8.00 -3 -9 0 -1.50 8.50 3 9 0 7.30 5.10 3 -9 0 -4.30 8.50 -3 9 0 10.00 6.50 4 9 0 52.39 7.90 4 -9 0 14.20 8.90 -4 9 0 39.00 10.80 -4 -9 0 19.30 10.80 5 9 0 1.10 4.80 5 -9 0 0.60 10.90 -5 -9 0 14.80 9.90 6 9 0 106.59 17.10 -6 -9 0 118.09 19.10 6 -9 0 85.79 19.80 6 9 0 109.09 13.90 7 9 0 2.50 8.90 7 -9 0 29.90 14.70 7 9 0 -0.50 5.50 -7 -9 0 8.20 9.70 0 -10 0 19.40 6.10 0 -10 0 26.90 10.00 -1 -10 0 4.50 8.10 1 -10 0 12.20 8.50 1 -10 0 -4.20 4.70 -1 -10 0 6.20 5.50 -2 -10 0 30.60 11.90 2 10 0 49.40 9.20 2 10 0 34.70 9.50 2 -10 0 50.29 12.80 3 -10 0 5.80 8.70 3 10 0 15.90 6.00 -3 10 0 10.70 7.40 -3 -10 0 -1.20 7.90 4 10 0 -4.90 4.80 -4 -10 0 6.60 9.20 5 10 0 6.60 5.80 5 -10 0 5.00 11.90 -5 -10 0 -7.20 9.00 6 10 0 10.40 6.50 6 -10 0 18.70 10.90 6 10 0 30.50 15.70 0 -11 0 -13.30 7.70 1 -11 0 -5.00 8.30 2 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0.30 6.70 10 -5 10 34.40 11.60 -10 5 -10 5.30 8.10 10 5 10 8.20 7.50 0 -6 10 12.00 4.90 0 -6 10 6.00 4.00 0 6 10 8.10 5.50 0 -6 -10 10.20 6.10 1 -6 10 116.59 14.60 1 -6 10 112.99 12.60 -1 6 10 98.39 13.30 -1 -6 -10 130.39 16.60 -1 6 10 118.49 11.50 1 6 -10 124.79 13.00 1 6 -10 112.79 14.20 -1 -6 10 98.89 12.40 -1 6 -10 110.79 13.70 1 6 10 120.19 14.40 -1 6 -10 105.19 13.00 1 -6 -10 125.99 16.20 -1 -6 10 122.39 14.00 1 -6 -10 107.49 11.10 -2 -6 -10 148.19 17.10 -2 6 10 124.89 13.70 2 -6 10 130.99 14.30 2 6 -10 148.69 15.20 2 -6 10 127.19 15.90 2 6 -10 132.19 14.40 -2 6 10 115.49 14.80 2 -6 -10 113.09 13.00 -2 -6 10 129.49 14.00 -2 6 -10 128.19 14.50 2 -6 -10 131.69 17.20 -2 -6 10 153.38 16.10 -2 6 -10 123.89 15.30 -3 6 10 0.00 4.40 3 6 -10 2.00 3.90 3 6 -10 14.00 5.20 -3 -6 -10 0.60 6.80 3 -6 10 10.70 5.20 3 -6 10 6.30 6.30 3 6 -10 2.30 4.60 -3 6 -10 13.10 5.50 3 6 10 5.70 2.50 3 -6 -10 2.80 3.20 -3 -6 10 -1.60 5.70 3 6 10 7.80 3.10 3 -6 -10 -3.70 5.60 -3 -6 10 1.40 4.10 -4 6 10 6.80 5.90 4 6 -10 9.70 5.20 4 6 -10 11.70 6.30 4 -6 10 2.00 5.70 -4 -6 -10 8.80 8.00 -4 6 -10 7.60 5.20 -4 -6 10 12.10 6.90 4 6 10 6.50 3.30 4 6 10 4.00 3.40 4 6 10 0.00 7.00 4 -6 -10 15.70 4.40 5 6 -10 60.79 10.50 5 6 -10 50.19 9.40 5 6 -10 48.00 9.00 -5 6 10 55.49 10.10 5 -6 10 31.60 9.90 -5 -6 -10 42.70 11.00 5 6 10 55.79 7.60 5 -6 -10 38.90 10.30 5 6 10 50.29 11.90 5 6 10 66.09 8.90 -5 -6 10 42.20 10.10 5 -6 -10 48.60 8.20 -5 6 -10 43.90 9.50 6 6 -10 33.20 7.40 6 6 -10 11.80 6.90 -6 -6 -10 7.70 7.80 6 -6 10 9.80 6.70 6 -6 -10 33.90 10.00 -6 -6 10 10.00 7.20 -6 6 -10 21.60 7.60 6 6 10 15.70 5.10 6 6 10 4.60 7.20 7 6 -10 79.09 15.30 7 -6 10 55.09 12.40 7 6 -10 82.59 13.10 7 6 -10 102.19 13.30 7 6 10 85.49 14.30 -7 6 -10 81.09 14.20 7 -6 -10 79.69 15.30 7 6 10 82.59 11.80 -8 6 10 27.80 11.10 8 -6 10 27.40 10.80 8 6 -10 36.50 9.70 -8 -6 -10 36.90 8.30 8 6 -10 29.50 9.10 8 6 10 29.80 7.90 8 -6 -10 32.00 11.40 -8 6 -10 16.70 8.40 8 6 10 23.30 10.50 -9 -6 -10 -3.70 5.10 9 -6 10 5.10 9.30 9 6 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2 28 20.90 7.00 -1 2 -28 16.10 5.90 1 2 28 18.30 7.20 1 -2 -28 10.70 4.10 -1 -2 28 19.20 4.70 1 2 28 10.20 4.00 -1 2 -28 3.80 5.10 2 2 -28 86.89 11.50 -2 -2 -28 85.59 10.00 -2 2 28 81.39 10.70 2 -2 28 84.89 12.00 2 2 -28 76.79 8.90 -2 2 28 84.19 10.30 -2 2 28 83.49 10.40 2 2 28 85.19 12.70 2 2 28 91.69 13.20 -2 2 -28 65.89 10.80 -2 2 -28 72.09 11.50 2 2 28 76.09 9.80 -2 -2 28 67.39 9.30 2 -2 -28 83.49 10.20 -2 -2 28 73.19 8.60 2 -2 -28 80.69 10.20 3 2 -28 50.99 9.20 -3 2 28 46.10 7.90 3 -2 28 22.20 8.60 -3 2 28 57.19 7.50 -3 -2 -28 55.09 7.80 3 2 28 51.39 7.50 3 -2 -28 46.20 8.30 3 -2 -28 45.10 7.60 -3 2 -28 51.59 9.00 3 2 28 70.29 11.80 -4 2 28 92.39 12.00 -4 -2 -28 92.49 11.70 4 -2 28 89.59 14.70 -4 2 -28 115.99 14.00 4 -2 -28 91.99 13.30 4 2 28 96.09 15.40 4 -2 -28 100.09 13.20 -5 -2 -28 28.60 6.20 -5 2 28 17.70 5.20 -5 2 28 18.80 3.90 5 -2 28 32.30 9.50 5 2 -28 15.60 7.60 5 -2 -28 24.10 8.60 -5 2 -28 19.20 7.30 5 2 28 16.50 9.20 6 -2 28 27.40 9.60 6 2 -28 26.30 8.80 -6 -2 -28 40.40 7.60 6 2 28 34.30 11.00 -6 2 -28 32.30 8.40 7 -2 28 21.70 8.70 -7 -2 -28 20.60 6.60 7 2 -28 15.00 9.20 7 2 28 9.40 9.70 -7 2 -28 20.20 7.40 7 -2 -28 17.60 10.10 -8 -2 -28 6.70 5.90 -8 2 -28 4.00 7.20 8 2 28 -5.60 8.50 9 2 -28 -5.50 8.00 -9 -2 -28 -2.40 6.00 9 -2 28 4.80 9.00 -9 2 -28 6.90 6.80 0 3 28 -0.20 2.90 0 3 28 2.80 5.90 0 -3 -28 -3.40 2.70 0 3 -28 -1.60 4.40 0 -3 -28 -0.70 3.20 0 3 -28 -4.90 4.70 0 3 28 -5.60 5.50 -1 3 28 13.50 6.70 1 3 -28 11.60 4.60 1 3 -28 11.80 6.40 -1 -3 -28 15.60 4.00 -1 3 28 9.30 5.80 1 -3 28 17.30 6.60 1 3 28 21.00 7.90 1 -3 -28 5.00 3.80 1 -3 -28 7.20 3.80 -1 3 -28 7.60 5.60 -1 -3 28 11.90 4.60 1 3 28 17.30 4.00 1 3 28 17.30 7.40 1 -3 -28 8.80 6.00 -2 -3 -28 25.50 4.90 -2 3 28 25.90 6.90 2 -3 28 25.60 7.40 2 3 -28 21.80 7.20 -2 3 28 17.40 6.30 -2 3 -28 12.80 6.40 -2 -3 28 18.40 4.60 2 3 28 32.30 8.60 2 -3 -28 21.60 7.20 2 3 28 23.30 4.70 -2 3 -28 22.40 6.70 2 -3 -28 21.40 5.00 -3 3 28 25.60 7.30 -3 -3 -28 29.00 5.30 -3 3 28 17.30 5.70 3 -3 28 28.10 8.10 3 3 28 21.80 8.30 3 -3 -28 24.20 5.90 3 -3 -28 12.60 5.00 -3 3 -28 19.00 6.90 3 -3 -28 16.60 8.60 3 3 28 26.30 5.40 4 3 -28 24.70 7.70 4 -3 28 22.00 8.80 -4 3 28 16.10 5.20 -4 -3 -28 29.40 6.00 4 3 28 16.20 5.40 4 -3 -28 18.90 7.90 4 -3 -28 25.80 8.60 4 3 28 13.40 9.00 -4 3 -28 19.10 7.20 4 -3 -28 15.20 5.30 -5 -3 -28 4.70 4.40 5 -3 28 -2.40 7.10 5 3 -28 7.10 7.00 -5 3 28 14.10 4.30 5 -3 -28 13.00 7.50 -5 3 -28 3.20 5.80 5 3 28 3.00 7.30 -6 3 28 13.00 4.30 6 3 -28 12.40 8.20 6 -3 28 11.80 8.60 -6 -3 -28 20.80 5.90 6 3 28 14.20 8.90 -6 3 -28 15.70 7.50 -7 3 28 2.50 4.00 7 3 -28 -7.90 7.90 -7 -3 -28 -0.30 4.70 7 -3 28 1.80 7.70 7 3 28 -0.50 9.00 7 -3 -28 3.30 7.20 -7 3 -28 8.80 7.00 -8 -3 -28 2.50 5.50 8 -3 28 -1.20 7.20 8 3 28 -11.80 6.80 0 -4 -28 8.90 6.70 0 -4 28 5.40 5.10 0 4 -28 5.50 5.40 0 4 28 -0.40 6.30 0 -4 -28 2.90 2.90 0 4 -28 4.90 8.70 1 -4 28 88.89 11.30 1 4 -28 89.69 10.60 -1 4 28 74.49 11.20 -1 -4 -28 67.59 7.80 -1 -4 -28 66.19 12.40 -1 -4 -28 69.29 7.50 -1 4 28 68.39 11.90 -1 -4 28 69.69 9.60 1 4 28 60.49 12.50 1 -4 -28 65.69 12.00 1 -4 -28 62.49 8.10 1 4 28 67.19 7.70 1 -4 -28 71.39 8.30 -1 4 -28 61.99 10.40 2 4 -28 -5.30 5.60 -2 4 28 2.10 5.40 2 4 -28 5.30 5.20 2 -4 28 6.70 6.30 -2 4 28 11.80 7.50 -2 -4 -28 10.90 3.00 2 4 28 1.20 7.50 2 -4 -28 7.20 4.20 -2 -4 28 10.00 4.80 -2 4 -28 0.20 5.50 2 4 28 6.10 3.70 2 -4 -28 10.30 7.70 2 -4 -28 2.90 3.30 3 -4 28 98.49 13.90 3 4 -28 92.59 11.00 3 4 -28 96.19 13.80 -3 -4 -28 98.99 10.30 3 -4 -28 89.09 11.30 3 -4 -28 98.59 14.50 -3 4 -28 95.69 13.50 3 4 28 88.29 10.50 -3 -4 28 97.29 10.50 3 -4 -28 98.89 12.80 -4 4 28 25.40 6.30 4 -4 28 26.20 8.40 -4 -4 -28 36.00 5.60 4 4 -28 28.60 8.60 4 4 28 8.60 9.00 4 -4 -28 25.70 6.10 4 -4 -28 45.30 9.60 4 4 28 27.20 6.20 -4 4 -28 24.00 7.90 -5 4 28 54.09 8.50 5 -4 28 50.79 11.80 -5 -4 -28 62.79 8.70 5 4 -28 42.50 10.90 -5 4 -28 48.20 9.50 5 4 28 54.89 11.90 5 -4 -28 47.70 10.80 -6 4 28 42.80 7.90 6 -4 28 52.69 12.10 6 4 -28 47.00 12.80 -6 -4 -28 73.89 9.00 -6 4 -28 45.80 10.40 6 4 28 57.19 15.20 -7 4 28 1.40 4.70 -7 -4 -28 -0.10 4.40 7 -4 28 5.90 8.80 -7 4 -28 8.10 7.10 8 -4 28 34.00 11.20 -8 -4 -28 26.00 8.30 8 4 -28 18.90 12.10 8 4 28 21.00 10.20 -8 4 -28 26.20 9.20 0 5 -28 -0.60 4.80 0 5 28 -14.60 5.90 0 5 -28 -5.00 5.40 0 -5 -28 10.40 7.70 0 -5 28 9.40 6.00 1 -5 28 52.19 9.60 1 5 -28 58.79 10.10 -1 -5 -28 35.00 11.90 1 5 -28 47.40 8.90 -1 5 28 74.49 11.90 1 -5 -28 53.39 6.00 1 -5 -28 36.40 12.60 1 5 28 53.69 11.80 -1 5 -28 47.10 8.90 1 -5 -28 43.30 5.80 -1 -5 28 66.89 9.50 2 5 -28 11.60 7.00 2 -5 28 14.00 7.00 2 5 -28 8.30 5.80 -2 -5 -28 6.00 9.00 -2 5 -28 11.80 6.40 2 -5 -28 6.70 8.30 -2 -5 28 6.20 5.30 2 -5 -28 10.80 4.00 2 5 28 1.70 7.70 2 -5 -28 13.30 3.70 3 5 -28 6.30 6.50 -3 -5 28 -0.40 4.30 -3 5 -28 -2.80 5.90 3 5 28 -0.80 7.20 3 -5 -28 7.70 5.70 3 -5 -28 1.60 7.70 3 -5 -28 8.60 4.00 4 5 -28 26.40 8.70 4 -5 28 11.00 8.00 -4 -5 -28 32.90 4.40 -4 5 28 18.90 6.70 4 -5 -28 22.50 7.60 4 -5 -28 23.30 11.70 -4 -5 28 34.50 5.40 -4 5 -28 24.60 7.80 4 5 28 26.70 10.00 -5 -5 -28 6.00 3.40 5 5 -28 -1.10 7.20 -5 5 28 10.30 5.60 5 -5 28 5.50 8.50 -5 5 -28 9.00 7.10 5 5 28 16.00 9.20 -6 -5 -28 0.30 3.60 6 5 -28 -0.70 7.10 -6 5 28 8.90 6.00 6 -5 28 -5.40 7.60 6 5 28 -3.40 8.10 -6 5 -28 2.30 6.40 7 5 -28 -1.50 8.80 7 -5 28 12.90 8.40 -7 -5 -28 8.10 4.60 -7 5 -28 14.80 8.00 7 5 28 7.20 10.10 0 -6 -28 34.10 10.10 0 6 -28 52.79 9.60 0 6 28 53.79 12.30 0 -6 28 41.20 9.40 1 6 -28 8.90 6.60 1 -6 28 7.40 6.80 -1 -6 -28 16.50 9.40 -1 6 -28 1.20 6.00 -1 -6 28 1.80 6.00 1 6 28 6.90 8.10 2 6 -28 40.30 9.70 -2 -6 -28 22.10 11.70 2 -6 28 39.20 13.10 -2 6 -28 45.30 9.30 -2 -6 28 43.90 8.50 2 6 28 33.50 12.40 3 -6 28 7.90 7.60 -3 -6 -28 16.00 10.90 3 6 -28 -5.10 6.60 3 -6 -28 14.10 3.80 -3 6 -28 11.80 6.70 -3 -6 28 9.20 6.40 3 6 28 -3.60 9.90 4 -6 28 5.90 7.80 4 6 -28 20.70 7.30 4 6 28 3.40 10.80 -4 -6 28 15.60 5.90 -4 6 -28 14.60 7.50 4 -6 -28 17.70 4.80 4 -6 -28 13.10 7.70 5 -6 28 27.30 9.90 5 6 -28 11.70 8.10 5 6 -28 14.60 5.00 -5 6 -28 40.00 9.80 5 6 28 13.20 12.00 5 -6 -28 29.70 6.20 5 -6 -28 22.70 10.50 6 6 -28 7.30 8.70 -6 -6 -28 4.00 3.30 6 6 28 1.70 10.00 6 6 28 15.80 4.10 -6 6 -28 5.50 7.00 7 -6 28 1.90 7.60 7 6 -28 -1.40 8.90 -7 -6 -28 -3.40 4.10 0 -7 28 -3.10 6.50 0 7 28 9.60 9.50 0 -7 -28 -1.30 9.10 0 7 -28 -5.40 6.10 -1 -7 -28 -0.30 9.80 1 7 -28 4.90 6.40 1 -7 28 16.60 11.90 1 7 28 1.00 9.60 -1 7 -28 3.00 6.50 1 -7 -28 7.70 9.40 -1 -7 28 2.00 6.60 2 -7 28 43.40 11.00 -2 -7 -28 52.19 15.50 2 7 -28 60.49 11.20 -2 7 -28 62.39 11.00 -2 -7 28 45.50 9.80 2 7 28 48.90 14.20 -3 -7 -28 12.50 10.60 3 -7 28 12.30 7.90 3 7 -28 8.20 7.80 3 7 28 0.00 13.30 -3 7 -28 7.00 6.80 3 -7 -28 14.60 9.40 -3 -7 28 5.20 6.30 4 -7 28 4.20 7.40 4 7 -28 -4.90 6.80 -4 -7 28 -5.20 5.50 4 -7 -28 -3.50 8.20 4 7 28 -8.70 8.80 4 -7 -28 8.60 3.80 5 -7 28 4.00 8.90 5 7 -28 6.70 5.90 5 7 -28 -2.80 7.50 5 -7 -28 -10.60 7.30 5 7 28 6.30 9.30 -5 7 -28 -2.10 6.40 -5 -7 28 -1.10 5.80 6 7 -28 1.60 9.10 6 -7 28 8.70 9.00 -6 7 -28 7.70 8.80 6 7 28 -7.00 9.40 0 -8 -28 -8.60 11.00 0 8 28 7.70 11.70 0 8 -28 11.30 6.70 0 -8 28 13.20 8.50 -1 -8 -28 -6.00 7.20 1 8 -28 1.00 6.60 1 -8 28 3.50 7.90 1 8 28 2.90 7.70 -1 8 -28 11.80 7.10 1 -8 -28 18.20 11.70 -1 -8 28 9.10 7.40 2 -8 28 5.40 7.90 -2 -8 -28 -1.60 9.80 2 -8 -28 -3.10 9.00 -2 -8 28 4.80 7.50 2 8 28 9.50 8.70 3 8 -28 16.70 8.40 3 -8 28 3.50 8.50 -3 -8 -28 1.50 10.70 3 8 28 1.60 10.40 -3 -8 28 17.50 8.00 -3 8 -28 13.90 7.50 3 -8 -28 2.10 12.40 4 8 -28 0.90 8.40 -4 -8 -28 0.20 12.40 4 8 28 -2.80 10.10 -4 8 -28 7.70 7.30 -4 -8 28 3.00 6.90 0 -9 28 10.00 8.80 0 9 -28 -0.40 6.60 1 -9 28 2.90 8.60 1 9 -28 -0.60 6.80 -1 -9 -28 11.70 9.70 -1 9 -28 7.90 7.10 -1 -9 28 -0.50 8.20 1 9 28 -9.40 7.40 2 -9 28 5.40 9.30 2 9 -28 -1.10 7.20 -2 -9 -28 -10.90 12.80 2 9 28 -5.00 13.80 -2 -9 28 7.50 8.20 -2 9 -28 4.80 6.60 0 0 29 1.40 4.10 0 0 29 0.80 4.50 0 0 29 1.50 5.20 0 0 -29 7.00 4.60 -1 0 -29 -3.40 4.50 -1 0 -29 3.80 4.40 1 0 29 -2.70 5.00 -1 0 29 5.60 4.80 -1 0 29 -2.20 3.90 1 0 29 -3.90 3.60 -1 0 29 0.60 3.70 1 0 29 -11.00 5.80 1 0 -29 0.40 4.40 2 0 -29 -0.50 4.90 -2 0 29 -3.50 3.40 -2 0 -29 4.00 4.70 2 0 29 -9.70 5.90 -2 0 -29 4.50 5.80 2 0 29 -2.20 4.10 -2 0 29 2.20 3.20 2 0 29 -3.00 5.70 -2 0 29 -6.00 3.60 2 0 -29 -2.20 4.00 3 0 -29 7.30 5.40 3 0 29 1.00 4.40 3 0 29 6.70 6.50 -3 0 -29 9.80 5.20 4 0 -29 -3.60 5.60 4 0 29 -7.70 6.30 -4 0 -29 2.80 5.20 -5 0 -29 2.20 5.70 5 0 29 -3.40 7.00 -6 0 -29 -7.80 7.10 6 0 29 3.80 7.80 -7 0 -29 2.30 5.70 7 0 -29 -0.60 8.50 7 0 29 13.10 8.00 -8 0 -29 3.80 6.10 -9 0 -29 12.10 7.90 9 0 29 1.40 8.40 0 -1 29 -4.20 3.80 0 -1 -29 -3.60 3.90 0 1 -29 -1.10 4.10 0 -1 29 2.10 4.30 0 1 -29 -2.10 4.30 0 1 29 1.20 5.60 0 1 29 0.00 3.80 0 -1 29 -6.80 5.20 0 1 29 -3.30 4.70 1 1 -29 109.09 12.70 -1 1 29 89.29 12.50 -1 1 29 100.19 12.50 1 1 -29 108.19 11.80 -1 1 29 102.09 13.00 1 -1 29 102.29 12.00 1 -1 29 102.59 13.10 -1 -1 -29 101.39 11.80 1 -1 29 113.89 14.50 -1 -1 29 101.29 11.50 1 -1 -29 98.59 11.90 -1 1 -29 90.39 13.00 -1 1 -29 100.19 12.30 -1 -1 29 103.09 12.20 1 1 29 107.29 13.80 1 1 29 93.89 11.60 -2 -1 -29 54.69 9.60 2 -1 29 58.19 9.90 -2 -1 -29 53.19 8.20 -2 1 29 54.59 7.80 -2 1 29 56.29 7.70 2 1 -29 54.19 9.00 -2 1 29 50.79 8.20 2 -1 -29 54.59 8.50 -2 -1 29 52.19 7.00 2 -1 -29 43.50 7.80 -2 -1 29 47.10 6.40 2 1 29 56.19 11.20 -2 1 -29 50.89 9.30 -2 1 -29 76.09 9.50 2 1 29 51.99 10.00 2 1 29 48.20 7.80 -3 1 29 27.40 5.00 -3 1 29 33.10 6.70 -3 -1 -29 35.40 6.80 3 1 -29 36.60 7.70 -3 1 29 27.60 4.80 3 -1 29 31.00 8.70 3 -1 -29 23.80 6.90 3 1 29 19.40 5.60 3 -1 -29 22.30 6.40 3 1 29 41.60 9.50 -3 1 -29 29.10 7.50 4 -1 29 98.59 14.00 -4 -1 -29 109.19 12.80 4 1 -29 79.49 12.60 -4 1 -29 95.39 12.80 4 1 29 94.49 13.00 4 1 29 78.99 13.50 4 -1 -29 89.19 12.40 5 -1 29 65.19 13.30 -5 -1 -29 86.59 12.10 5 1 -29 84.79 13.40 5 -1 -29 83.29 12.70 -5 1 -29 83.29 12.90 5 1 29 85.09 13.60 6 1 -29 34.20 9.10 -6 -1 -29 17.50 6.60 6 -1 29 14.70 8.00 6 1 29 27.10 10.00 6 -1 -29 12.40 7.20 -6 1 -29 18.00 7.50 -7 -1 -29 5.20 5.70 7 1 -29 0.70 7.10 7 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13.60 3 2 29 110.49 15.50 3 -2 -29 90.69 12.10 3 -2 -29 99.69 13.30 -4 2 29 95.69 12.40 4 -2 29 107.09 15.10 -4 -2 -29 114.39 12.60 4 2 -29 89.39 14.40 4 2 29 94.09 12.90 4 -2 -29 83.09 13.30 -4 2 -29 113.29 14.60 -5 -2 -29 2.90 4.80 5 -2 29 1.90 7.20 5 2 -29 -3.00 6.20 -5 2 29 5.20 4.30 -5 2 29 0.40 2.60 5 2 29 -4.10 6.90 5 -2 -29 9.10 6.40 5 2 29 2.40 5.00 -5 2 -29 6.70 6.30 -6 -2 -29 16.50 6.00 6 2 -29 -1.80 8.70 6 -2 29 7.60 8.10 6 2 29 14.40 8.50 -6 2 -29 9.80 6.90 7 -2 29 17.10 9.10 7 2 -29 -6.90 7.30 -7 2 -29 4.90 6.90 7 2 29 0.10 7.20 8 -2 29 0.50 8.20 8 2 -29 -7.30 8.70 -8 -2 -29 -5.30 5.00 -8 2 -29 5.50 6.70 8 2 29 -3.20 7.20 0 -3 -29 4.40 3.50 0 -3 29 -3.80 4.70 0 3 29 -0.90 3.10 0 3 -29 5.00 5.40 0 3 29 -3.30 5.60 0 3 29 -8.70 5.80 0 3 -29 -0.50 4.80 0 -3 -29 0.70 3.10 1 3 -29 -2.80 5.40 -1 -3 -29 7.80 3.70 1 3 -29 5.00 4.60 -1 3 29 -2.90 5.50 1 -3 29 -6.80 5.10 -1 3 29 0.60 5.80 1 3 29 -8.70 6.90 1 3 29 -4.20 6.20 -1 3 -29 -1.90 5.20 -1 3 -29 7.10 5.80 1 3 29 5.50 3.50 -1 -3 29 1.80 4.00 1 -3 -29 0.50 3.70 1 -3 -29 -0.90 3.20 2 -3 29 2.50 5.80 -2 -3 -29 4.40 3.60 -2 3 29 1.40 5.10 -2 3 29 0.80 5.30 2 3 -29 -16.70 5.10 2 -3 -29 4.80 5.90 2 -3 -29 1.00 3.40 -2 3 -29 -13.20 5.10 2 3 29 2.60 7.90 2 3 29 6.90 3.70 2 -3 -29 3.10 4.30 -2 3 -29 -1.30 5.20 -2 -3 29 3.60 3.70 -3 3 29 211.08 21.60 3 3 -29 180.68 22.00 3 -3 29 212.68 22.20 -3 -3 -29 200.68 19.90 -3 3 29 177.58 20.40 3 3 29 208.88 23.40 3 -3 -29 198.88 21.30 3 3 29 190.78 20.10 -4 3 29 5.10 6.00 -4 3 29 6.40 4.20 4 3 -29 1.00 6.20 -4 -3 -29 6.90 4.10 -4 3 -29 -6.40 5.30 4 3 29 -5.50 7.60 4 -3 -29 0.70 4.20 4 3 29 3.10 5.90 4 -3 -29 0.00 6.60 -5 -3 -29 29.40 6.70 5 3 -29 26.90 7.90 5 -3 29 29.60 9.30 -5 3 29 35.20 6.20 -5 3 29 50.59 9.10 5 3 29 44.00 11.80 5 3 29 49.00 9.40 -5 3 -29 39.60 8.90 5 -3 -29 40.40 9.30 -6 3 29 8.30 3.90 6 3 -29 -2.90 7.30 6 -3 29 8.70 7.60 -6 -3 -29 3.80 4.50 6 3 29 2.90 6.70 -6 3 -29 3.40 6.50 7 -3 29 17.50 9.10 -7 -3 -29 -3.90 4.60 -7 3 29 0.70 4.10 7 3 -29 -4.70 7.70 -7 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6.90 2 -5 40 10.80 8.10 2 5 -40 -3.10 8.30 -2 -5 40 -3.70 6.70 -2 5 -40 12.60 8.00 2 5 40 -8.10 10.30 3 -5 40 11.00 8.90 3 5 -40 11.10 10.60 -3 5 -40 12.00 7.50 0 -6 40 -0.90 6.70 0 0 -41 1.00 6.50 0 0 41 -1.80 6.00 0 0 41 -4.50 7.90 1 0 41 5.40 6.90 -1 0 -41 7.40 6.30 1 0 -41 -8.20 5.60 -1 0 41 9.80 6.30 -1 0 41 -5.30 6.10 2 0 -41 2.50 8.10 -2 0 41 -5.80 4.50 -2 0 41 -1.90 3.70 -2 0 -41 8.30 6.30 2 0 41 6.30 8.00 3 0 41 12.30 8.00 3 0 -41 4.40 9.10 -3 0 -41 11.20 6.60 -4 0 -41 4.30 6.40 4 0 41 4.90 8.50 5 0 41 3.00 10.10 -5 0 -41 2.50 6.00 0 -1 -41 -4.00 5.90 0 -1 41 4.30 9.50 0 -1 41 -5.90 5.10 0 1 41 -4.10 6.10 0 1 -41 -3.50 6.10 1 1 -41 2.50 7.40 -1 -1 -41 3.10 5.80 -1 1 41 -5.80 5.70 -1 1 41 1.00 6.40 1 -1 41 -0.60 6.20 -1 -1 41 1.80 6.80 -1 1 -41 0.60 5.90 1 1 41 5.10 7.20 -1 -1 41 4.10 5.30 2 1 -41 9.30 9.20 -2 -1 -41 18.40 7.90 2 -1 41 9.00 8.00 -2 1 41 9.80 5.40 -2 1 41 16.60 6.70 -2 -1 41 15.40 4.00 -2 1 -41 11.60 6.70 2 1 41 3.80 7.50 2 -1 -41 7.10 8.30 3 -1 41 37.70 10.70 -3 1 41 26.90 5.10 3 1 -41 31.70 10.60 -3 -1 -41 46.80 8.70 -3 1 -41 37.20 8.90 3 1 41 33.80 10.80 3 -1 -41 32.10 11.20 -4 -1 -41 14.10 6.30 4 1 -41 -0.60 7.60 4 -1 41 4.30 8.20 4 1 41 15.70 10.20 -4 1 -41 15.60 7.30 -5 -1 -41 50.79 9.60 5 -1 41 36.10 11.50 -5 1 -41 35.80 8.90 0 2 41 9.50 10.10 0 2 -41 11.20 7.60 0 -2 -41 8.40 5.90 0 -2 41 9.50 6.10 0 -2 41 -2.60 9.00 -1 -2 -41 17.90 6.00 1 -2 41 27.50 8.20 -1 2 41 13.00 9.40 1 2 -41 14.30 7.90 -1 2 41 4.20 7.20 -1 -2 41 6.60 7.60 -1 2 -41 8.90 7.00 1 -2 -41 5.60 6.50 2 2 -41 -7.20 6.90 -2 2 41 5.60 6.90 -2 2 41 3.80 6.20 -2 -2 -41 14.50 5.80 2 -2 41 18.30 8.10 -2 -2 41 0.60 3.10 2 2 41 -8.80 7.20 -2 2 -41 8.80 6.90 2 -2 -41 0.40 7.90 -3 -2 -41 8.10 5.40 3 -2 41 -7.10 7.10 -3 2 41 2.60 5.50 3 2 -41 0.70 7.90 -3 2 -41 3.60 6.60 3 2 41 -2.70 8.80 -4 -2 -41 23.40 6.50 4 -2 41 16.90 9.20 4 2 41 4.80 9.40 -4 2 -41 9.80 7.70 -5 -2 -41 14.10 6.10 5 2 41 9.00 10.90 0 3 41 3.90 5.10 0 -3 41 3.10 5.50 0 -3 -41 -4.80 4.70 0 -3 -41 1.40 4.80 0 3 -41 -2.50 7.10 1 3 -41 -10.20 7.40 -1 -3 -41 8.50 5.00 -1 -3 -41 -10.50 4.70 1 -3 41 11.10 6.80 -1 3 41 10.60 9.90 -1 3 -41 -2.00 6.80 1 -3 -41 6.60 5.50 -1 -3 41 14.30 7.10 2 -3 41 25.10 8.80 2 3 -41 10.40 8.20 -2 3 41 10.40 6.60 -2 -3 -41 9.50 4.80 2 3 41 12.30 10.20 -2 -3 41 9.40 3.90 -2 3 -41 7.70 7.00 2 -3 -41 -1.90 6.40 -3 -3 -41 10.80 5.10 3 -3 41 16.30 9.20 3 -3 -41 -0.10 7.30 -3 3 -41 2.80 6.60 3 3 41 -3.50 10.60 4 3 -41 5.30 10.40 -4 -3 -41 10.10 5.00 4 -3 41 -1.20 8.00 4 3 41 6.20 10.60 -4 3 -41 6.10 7.60 0 -4 -41 5.40 4.70 0 -4 41 8.10 6.40 1 -4 41 18.40 7.60 -1 -4 41 11.20 5.80 1 -4 -41 11.50 5.30 2 -4 41 -0.60 7.10 2 4 -41 21.40 11.20 -2 4 -41 9.90 7.60 2 -4 -41 3.10 6.10 3 4 -41 -4.50 9.60 -3 -4 -41 15.40 4.60 3 -4 41 11.20 8.70 -3 4 -41 14.40 7.40 3 4 41 -2.10 9.70 0 -5 41 8.70 6.80 0 5 41 -8.50 9.90 0 5 -41 -8.00 6.20 1 -5 41 5.60 7.50 1 5 -41 -2.20 7.20 -1 5 -41 6.90 7.40 -1 -5 41 8.70 6.40 1 5 41 17.40 12.50 2 5 -41 27.80 11.10 2 -5 41 24.90 9.50 -2 5 -41 4.30 7.40 0 0 -42 0.70 6.60 0 0 42 -2.40 6.70 -1 0 -42 42.50 9.10 -1 0 42 45.20 8.40 1 0 -42 19.60 8.60 -1 0 42 31.20 11.30 1 0 42 39.90 10.00 -2 0 -42 9.90 6.50 2 0 -42 -12.20 7.80 -2 0 42 -0.90 5.20 -2 0 42 2.50 4.00 2 0 42 0.70 7.90 3 0 42 69.29 14.40 3 0 -42 97.69 16.60 -3 0 -42 81.69 12.70 4 0 42 49.99 12.90 -4 0 -42 48.40 9.70 -5 0 -42 -1.70 5.90 0 1 42 12.00 7.90 0 -1 42 -1.80 9.10 0 -1 -42 -0.50 6.70 0 -1 42 5.30 6.10 0 1 -42 7.70 6.60 1 1 -42 9.20 7.90 -1 1 42 7.80 6.40 1 -1 42 13.60 7.60 -1 1 42 8.40 7.00 -1 -1 42 9.00 5.70 -1 -1 42 -1.50 7.30 1 -1 -42 10.10 8.20 -1 1 -42 18.00 7.60 1 1 42 18.30 8.20 -2 -1 -42 11.20 6.30 2 -1 42 8.00 8.00 2 1 -42 14.20 10.10 -2 -1 42 8.70 3.80 2 1 42 8.40 7.60 -2 1 -42 7.70 6.80 2 -1 -42 4.90 9.80 -3 -1 -42 38.50 8.20 3 1 -42 29.80 10.40 -3 1 42 42.40 6.40 3 -1 42 44.40 12.30 3 -1 -42 43.50 11.60 3 1 42 31.70 11.60 -3 1 -42 50.09 9.70 4 -1 42 -1.30 8.60 -4 -1 -42 2.80 5.50 -4 1 -42 12.90 7.00 4 1 42 9.40 10.80 0 2 -42 1.40 7.40 0 -2 42 -2.80 9.70 0 -2 -42 4.70 5.90 0 -2 42 5.10 5.80 0 2 42 4.60 9.10 1 2 -42 19.20 9.80 -1 -2 -42 40.60 8.00 1 -2 42 34.30 8.90 -1 2 42 28.40 9.90 1 -2 -42 27.10 8.80 1 2 42 17.70 11.10 -1 2 -42 21.80 8.40 -2 2 42 4.70 7.10 2 2 -42 3.90 8.70 -2 -2 -42 -0.80 5.30 2 -2 42 11.60 7.60 -2 2 -42 12.30 7.00 -2 -2 42 12.50 3.60 2 2 42 -8.80 8.10 -3 -2 -42 11.90 5.70 3 -2 42 9.50 8.30 3 2 -42 2.90 8.40 -3 2 -42 5.00 7.10 3 2 42 12.50 10.40 3 -2 -42 0.20 7.70 4 -2 42 -1.30 7.90 4 2 42 11.80 10.80 -4 2 -42 21.40 7.60 0 -3 -42 2.00 5.00 0 -3 42 9.20 6.10 0 3 -42 -0.70 7.10 -1 -3 -42 17.40 5.80 1 3 -42 3.30 7.70 -1 3 42 16.60 10.20 1 -3 42 16.40 7.80 -1 -3 42 13.80 6.20 1 3 42 20.00 11.90 -1 3 -42 21.90 9.10 1 -3 -42 22.00 7.40 -2 -3 -42 42.30 7.20 2 -3 42 25.30 9.20 2 3 42 27.60 12.50 -2 3 -42 35.20 9.80 2 -3 -42 19.20 8.20 -3 -3 -42 4.90 4.70 3 -3 42 -1.50 8.00 3 3 -42 -0.70 8.40 3 3 42 -8.50 10.00 4 3 -42 -7.70 11.10 -4 -3 -42 9.60 5.10 4 -3 42 8.60 8.50 -4 3 -42 7.70 7.50 0 4 -42 -6.40 6.60 0 -4 42 6.00 6.10 0 -4 -42 22.60 5.50 -1 -4 -42 14.50 4.80 1 4 -42 5.90 8.30 1 -4 42 10.60 7.10 1 -4 -42 1.80 4.80 -1 4 -42 -0.20 7.20 -1 -4 42 0.00 5.40 1 4 42 -0.60 9.70 2 4 -42 -8.20 7.70 2 -4 42 2.80 7.10 -2 -4 -42 16.10 5.30 2 4 42 9.30 13.20 -2 4 -42 13.00 7.90 2 -4 -42 0.40 6.50 3 -4 42 27.00 10.20 3 4 -42 37.80 13.00 3 4 42 15.10 12.20 -3 4 -42 26.60 9.10 0 5 -42 -12.80 6.20 0 -5 42 2.30 6.60 0 0 -43 -0.10 6.30 0 0 43 1.10 6.10 -1 0 -43 9.20 6.60 1 0 43 4.50 8.00 1 0 -43 8.00 7.60 -1 0 43 2.60 5.60 -2 0 43 5.40 4.50 2 0 43 7.30 6.70 -2 0 -43 4.20 6.60 2 0 -43 -15.90 7.40 3 0 -43 -4.20 9.20 -3 0 -43 7.90 6.60 3 0 43 -3.00 9.30 -4 0 -43 1.00 6.10 4 0 43 2.30 8.70 0 1 -43 3.30 7.20 0 1 43 6.30 7.70 0 -1 43 -5.80 5.10 0 -1 -43 0.10 6.00 -1 1 43 -1.30 6.10 -1 -1 -43 15.10 7.60 -1 1 43 8.20 9.30 1 1 -43 -8.80 7.50 1 -1 43 1.30 7.40 1 -1 -43 -1.10 7.60 1 1 43 -2.90 8.70 -1 -1 43 1.80 5.10 -1 1 -43 2.10 6.40 2 1 -43 -0.10 9.60 -2 -1 -43 13.90 6.50 2 -1 43 -2.20 7.60 -2 1 -43 6.60 7.00 2 1 43 8.90 7.90 -2 -1 43 3.50 3.50 2 -1 -43 14.50 8.90 3 -1 43 12.60 9.30 -3 -1 -43 11.80 6.20 3 1 43 12.00 9.60 -3 1 -43 31.90 8.90 -4 -1 -43 10.20 6.30 4 -1 43 2.70 8.20 -4 1 -43 -4.70 5.60 4 1 43 -14.50 8.10 0 -2 43 -0.60 5.80 0 2 -43 2.50 7.70 0 -2 -43 5.90 6.00 0 2 43 -0.30 8.90 -1 -2 -43 18.60 6.50 1 -2 43 11.40 7.30 -1 2 43 6.90 7.50 1 2 -43 7.30 8.20 -1 2 -43 12.40 7.60 1 2 43 0.90 8.50 1 -2 -43 12.20 7.50 2 -2 43 -8.20 6.50 -2 -2 -43 11.00 5.60 2 2 -43 8.20 9.10 2 2 43 -14.50 8.00 -2 2 -43 21.50 8.20 2 -2 -43 -12.80 6.90 3 -2 43 0.60 8.10 -3 -2 -43 9.60 5.60 3 2 43 5.80 9.90 -3 2 -43 6.40 7.10 4 -2 43 2.30 8.50 -4 -2 -43 12.90 5.80 4 2 43 -0.50 8.50 0 -3 -43 7.40 5.50 0 3 -43 -7.20 8.50 0 -3 43 3.70 5.80 -1 -3 -43 14.00 5.70 1 -3 43 -0.80 6.50 1 3 43 14.30 12.50 -1 -3 43 0.70 5.40 1 -3 -43 -3.10 5.70 -2 -3 -43 19.70 5.60 2 -3 43 5.60 7.60 2 3 -43 -5.30 8.60 2 3 43 26.40 11.30 2 -3 -43 9.20 7.80 3 3 -43 -1.00 9.60 -3 -3 -43 14.40 5.40 3 -3 43 16.40 9.40 3 3 43 -7.20 10.40 -3 3 -43 13.10 7.70 0 -4 43 14.90 6.70 0 -4 -43 8.20 4.80 0 4 -43 -3.50 7.30 -1 -4 -43 15.70 5.10 1 4 -43 16.50 10.10 -1 -4 43 11.10 5.90 1 -4 -43 14.00 6.00 -1 4 -43 12.50 7.70 2 -4 43 10.60 8.30 2 4 -43 -1.40 8.70 2 -4 -43 6.40 7.60 2 4 43 13.60 12.30 -2 4 -43 1.40 6.50 0 0 44 2.60 7.20 0 0 -44 -1.00 7.10 -1 0 -44 60.09 11.70 -1 0 44 63.49 11.60 1 0 -44 68.79 13.10 1 0 44 67.19 13.60 2 0 -44 13.50 9.00 -2 0 44 12.80 5.30 2 0 44 34.20 9.40 -2 0 -44 17.70 7.70 3 0 -44 33.60 12.30 3 0 44 24.80 11.20 -3 0 -44 38.60 8.90 0 -1 44 0.70 5.60 0 1 44 4.00 8.30 0 -1 -44 -6.80 5.70 0 1 -44 -8.30 6.50 1 1 -44 2.30 8.70 1 -1 44 11.40 8.20 -1 -1 -44 7.40 6.60 -1 1 44 -1.40 6.30 -1 1 -44 0.30 6.50 1 1 44 6.50 9.50 -1 -1 44 8.40 5.60 1 -1 -44 19.10 10.50 2 -1 44 16.40 10.20 -2 -1 -44 4.40 6.00 2 1 -44 1.00 9.10 -2 1 -44 7.20 7.00 2 1 44 -8.10 7.90 2 -1 -44 -1.00 7.80 -3 -1 -44 23.90 7.20 3 -1 44 15.80 10.20 -3 1 -44 19.60 8.10 3 -1 -44 10.50 10.40 3 1 44 18.70 10.10 0 -2 -44 26.70 8.20 0 2 -44 31.40 9.70 0 -2 44 22.90 7.60 0 2 44 15.30 9.60 -1 -2 -44 14.10 6.10 1 -2 44 14.90 7.70 1 2 -44 9.10 9.10 -1 -2 44 11.50 6.40 1 2 44 11.20 10.80 -1 2 -44 2.60 6.80 -2 -2 -44 6.80 5.80 2 -2 44 6.70 8.00 2 2 44 11.50 11.60 -2 2 -44 13.60 7.30 3 -2 44 2.60 7.90 3 2 -44 6.10 11.70 3 2 44 21.50 11.70 0 3 -44 -1.30 7.50 0 -3 44 -0.10 5.60 0 -3 -44 2.90 5.20 1 -3 44 7.70 7.20 1 3 -44 4.60 8.10 -1 -3 -44 7.70 5.30 -1 3 -44 3.90 7.60 1 -3 -44 4.40 5.90 -1 -3 44 11.00 5.80 2 3 -44 4.90 8.70 2 -3 44 8.50 7.80 -2 -3 -44 5.20 4.80 -2 3 -44 12.50 8.00 0 0 -45 6.00 7.00 0 0 45 -3.80 7.50 -1 0 -45 2.10 7.30 1 0 -45 -1.90 7.60 -1 0 45 11.10 6.30 2 0 45 9.10 8.40 2 0 -45 -8.90 8.20 -2 0 -45 4.60 6.70 0 -1 45 1.10 6.00 0 -1 -45 1.70 7.20 0 1 -45 2.30 7.80 0 1 45 -2.90 7.40 -1 1 45 13.30 7.80 -1 -1 -45 7.70 6.60 1 1 -45 2.90 8.20 1 -1 45 2.20 7.50 -1 1 -45 2.20 7.00 1 -1 -45 5.00 9.10 1 1 45 5.50 9.20 -1 -1 45 5.60 5.80 -2 -1 -45 12.90 6.80 2 -1 45 9.20 8.80 2 1 -45 -1.60 9.20 2 -1 -45 4.10 8.10 -2 1 -45 10.50 7.30 2 1 45 2.60 8.10 0 2 -45 -2.80 7.80 0 -2 -45 4.40 7.00 0 -2 45 6.60 6.90 1 -2 45 6.20 7.30 -1 -2 45 6.00 5.80 1 -2 -45 4.00 7.00 -1 2 -45 0.90 7.50 1 2 45 8.30 10.20 2 -2 45 8.80 8.30 -2 2 45 9.50 7.90 2 2 -45 5.80 9.10 0 3 -45 -5.90 7.10 0 -3 -45 9.70 6.10 0 0 46 10.40 8.00 0 0 -46 7.80 8.10 -1 0 -46 14.50 7.70 1 0 -46 4.30 8.10 1 0 46 2.10 8.50 -1 0 46 9.20 7.00 0 1 -46 -1.10 7.40 0 -1 -46 0.40 7.00 0 -1 46 7.80 7.10 -1 -1 -46 1.50 6.70 1 1 -46 -9.00 8.00 1 -1 -46 12.50 10.10 -1 1 -46 15.80 8.60 1 1 46 5.00 8.20 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 33222 _shelx_res_file ; TITL ds123a_a.res in Pbca ds123a.res created by SHELXL-2018/3 at 14:27:00 on 26-Apr-2021 REM Old TITL ds123a in Pbca REM SHELXT solution in Pbca REM R1 0.204, Rweak 0.029, Alpha 0.050, Orientation as input REM Formula found by SHELXT: C19 N3 CELL 0.71073 9.3802 9.4076 37.2345 90 90 90 ZERR 8 0.0013 0.0013 0.0048 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O UNIT 152 176 16 8 EQIV $1 0.5-X,-0.5+Y,+Z L.S. 9 PLAN 3 SIZE 0.01 0.14 0.16 TEMP -123.15 HTAB N2 N1_$1 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -2 50.1 REM REM REM WGHT 0.027300 15.086399 FVAR 0.35948 O1 4 0.754512 0.502975 0.594198 11.00000 0.02698 0.05537 = 0.04194 0.01046 0.00432 -0.00235 N2 3 0.216302 0.265300 0.683787 11.00000 0.02105 0.01446 = 0.03882 0.00276 0.00164 -0.00038 AFIX 43 H2 2 0.268160 0.187574 0.682290 11.00000 -1.20000 AFIX 0 N1 3 0.151469 0.492609 0.676918 11.00000 0.02467 0.01738 = 0.03961 0.00230 -0.00010 0.00039 C7 1 0.251348 0.395191 0.670414 11.00000 0.02478 0.01578 = 0.03255 -0.00034 -0.00287 -0.00089 C6 1 0.085976 0.277172 0.699980 11.00000 0.01834 0.01937 = 0.03090 -0.00218 -0.00232 -0.00083 C1 1 0.045267 0.419897 0.695730 11.00000 0.02160 0.01801 = 0.03346 0.00183 -0.00017 -0.00096 C8 1 0.384012 0.421817 0.651258 11.00000 0.02208 0.01641 = 0.03259 -0.00033 0.00106 -0.00356 C11 1 0.637614 0.471523 0.614390 11.00000 0.02379 0.03308 = 0.03644 -0.00069 0.00138 -0.00314 C2 1 -0.084029 0.468099 0.709418 11.00000 0.02703 0.02005 = 0.04239 -0.00104 0.00305 0.00335 AFIX 43 H2A 2 -0.113329 0.564031 0.706417 11.00000 -1.20000 AFIX 0 C4 1 -0.127069 0.228291 0.731786 11.00000 0.03057 0.02301 = 0.03627 0.00005 0.00351 -0.00644 AFIX 43 H4 2 -0.187766 0.164485 0.744326 11.00000 -1.20000 AFIX 0 C9 1 0.508236 0.351920 0.661034 11.00000 0.02842 0.02335 = 0.03823 0.00584 0.00038 0.00004 AFIX 43 H9 2 0.506235 0.285528 0.680252 11.00000 -1.20000 AFIX 0 C5 1 -0.000676 0.180683 0.718030 11.00000 0.03015 0.01859 = 0.03896 0.00170 -0.00152 -0.00365 AFIX 43 H5 2 0.027284 0.084213 0.720724 11.00000 -1.20000 AFIX 0 C13 1 0.388372 0.519364 0.622924 11.00000 0.02528 0.02699 = 0.03760 0.00230 -0.00396 -0.00249 AFIX 43 H13 2 0.304450 0.569382 0.616270 11.00000 -1.20000 AFIX 0 C3 1 -0.167917 0.371564 0.727474 11.00000 0.01901 0.03231 = 0.04055 -0.00257 0.00537 -0.00234 AFIX 43 H3 2 -0.256049 0.402423 0.737335 11.00000 -1.20000 AFIX 0 C12 1 0.513486 0.543226 0.604657 11.00000 0.02979 0.02624 = 0.03935 0.00798 -0.00281 -0.00399 AFIX 43 H12 2 0.515327 0.608955 0.585293 11.00000 -1.20000 AFIX 0 C10 1 0.635870 0.377659 0.643083 11.00000 0.02458 0.03485 = 0.04067 0.00287 -0.00013 0.00003 AFIX 43 H10 2 0.720987 0.331308 0.650433 11.00000 -1.20000 AFIX 0 C16 1 1.020208 0.635149 0.570727 11.00000 0.02798 0.04259 = 0.05022 -0.00092 0.00767 0.00080 AFIX 23 H16A 2 1.064798 0.675292 0.592588 11.00000 -1.20000 H16B 2 0.927145 0.682857 0.567265 11.00000 -1.20000 AFIX 0 C15 1 0.995904 0.478673 0.576127 11.00000 0.03314 0.04321 = 0.05069 -0.00263 0.01292 -0.00037 AFIX 23 H15A 2 1.087936 0.433602 0.582430 11.00000 -1.20000 H15B 2 0.963661 0.436941 0.553110 11.00000 -1.20000 AFIX 0 C14 1 0.888042 0.442362 0.604879 11.00000 0.02503 0.05340 = 0.05611 0.01086 0.00685 0.00227 AFIX 23 H14A 2 0.879059 0.337954 0.607315 11.00000 -1.20000 H14B 2 0.918389 0.482004 0.628292 11.00000 -1.20000 AFIX 0 C17 1 1.115803 0.666116 0.538338 11.00000 0.04616 0.04795 = 0.05495 -0.00185 0.01350 -0.00082 AFIX 23 H17A 2 1.213683 0.633557 0.543928 11.00000 -1.20000 H17B 2 1.081204 0.609693 0.517656 11.00000 -1.20000 AFIX 0 C18 1 1.121935 0.819221 0.527497 11.00000 0.05348 0.04689 = 0.06847 -0.00681 0.01555 -0.01053 AFIX 23 H18A 2 1.161793 0.875489 0.547597 11.00000 -1.20000 H18B 2 1.023846 0.853648 0.522954 11.00000 -1.20000 AFIX 0 C19 1 1.211071 0.844135 0.494421 11.00000 0.08342 0.07183 = 0.06064 -0.00340 0.01584 -0.02975 AFIX 137 H19A 2 1.176104 0.784013 0.474815 11.00000 -1.50000 H19B 2 1.310699 0.820335 0.499581 11.00000 -1.50000 H19C 2 1.204377 0.944261 0.487356 11.00000 -1.50000 AFIX 0 HKLF 4 REM ds123a_a.res in Pbca REM wR2 = 0.2332, GooF = S = 1.168, Restrained GooF = 1.168 for all data REM R1 = 0.0988 for 2171 Fo > 4sig(Fo) and 0.1250 for all 2900 data REM 200 parameters refined using 0 restraints END WGHT 0.0273 15.0889 REM Highest difference peak 0.317, deepest hole -0.398, 1-sigma level 0.071 Q1 1 0.5187 0.5639 0.5742 11.00000 0.05 0.32 Q2 1 1.1681 0.7000 0.5629 11.00000 0.05 0.27 Q3 1 -0.1280 0.2152 0.7009 11.00000 0.05 0.27 ; _shelx_res_checksum 11832 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O O1 0.7545(4) 0.5030(4) 0.59420(9) 0.0414(9) Uani d 1 . . N N2 0.2163(4) 0.2653(4) 0.68379(10) 0.0248(9) Uani d 1 . . H H2 0.268160 0.187574 0.682290 0.030 Uiso calc 1 . . N N1 0.1515(4) 0.4926(4) 0.67692(10) 0.0272(9) Uani d 1 . . C C7 0.2513(5) 0.3952(5) 0.67041(11) 0.0244(10) Uani d 1 . . C C6 0.0860(5) 0.2772(5) 0.69998(12) 0.0229(10) Uani d 1 . . C C1 0.0453(5) 0.4199(5) 0.69573(12) 0.0244(10) Uani d 1 . . C C8 0.3840(5) 0.4218(5) 0.65126(12) 0.0237(10) Uani d 1 . . C C11 0.6376(5) 0.4715(5) 0.61439(13) 0.0311(11) Uani d 1 . . C C2 -0.0840(5) 0.4681(5) 0.70942(12) 0.0298(11) Uani d 1 . . H H2A -0.113329 0.564031 0.706417 0.036 Uiso calc 1 . . C C4 -0.1271(5) 0.2283(5) 0.73179(12) 0.0299(11) Uani d 1 . . H H4 -0.187766 0.164485 0.744326 0.036 Uiso calc 1 . . C C9 0.5082(5) 0.3519(5) 0.66103(13) 0.0300(11) Uani d 1 . . H H9 0.506235 0.285528 0.680252 0.036 Uiso calc 1 . . C C5 -0.0007(5) 0.1807(5) 0.71803(12) 0.0292(11) Uani d 1 . . H H5 0.027284 0.084213 0.720724 0.035 Uiso calc 1 . . C C13 0.3884(5) 0.5194(5) 0.62292(12) 0.0300(11) Uani d 1 . . H H13 0.304450 0.569382 0.616270 0.036 Uiso calc 1 . . C C3 -0.1679(5) 0.3716(5) 0.72747(12) 0.0306(11) Uani d 1 . . H H3 -0.256049 0.402423 0.737335 0.037 Uiso calc 1 . . C C12 0.5135(5) 0.5432(5) 0.60466(13) 0.0318(11) Uani d 1 . . H H12 0.515327 0.608955 0.585293 0.038 Uiso calc 1 . . C C10 0.6359(5) 0.3777(5) 0.64308(13) 0.0334(12) Uani d 1 . . H H10 0.720987 0.331308 0.650433 0.040 Uiso calc 1 . . C C16 1.0202(6) 0.6351(6) 0.57073(14) 0.0403(13) Uani d 1 . . H H16A 1.064798 0.675292 0.592588 0.048 Uiso calc 1 . . H H16B 0.927145 0.682857 0.567265 0.048 Uiso calc 1 . . C C15 0.9959(6) 0.4787(6) 0.57613(15) 0.0423(13) Uani d 1 . . H H15A 1.087936 0.433602 0.582430 0.051 Uiso calc 1 . . H H15B 0.963661 0.436941 0.553110 0.051 Uiso calc 1 . . C C14 0.8880(5) 0.4424(7) 0.60488(15) 0.0448(14) Uani d 1 . . H H14A 0.879059 0.337954 0.607315 0.054 Uiso calc 1 . . H H14B 0.918389 0.482004 0.628292 0.054 Uiso calc 1 . . C C17 1.1158(6) 0.6661(6) 0.53834(16) 0.0497(15) Uani d 1 . . H H17A 1.213683 0.633557 0.543928 0.060 Uiso calc 1 . . H H17B 1.081204 0.609693 0.517656 0.060 Uiso calc 1 . . C C18 1.1219(7) 0.8192(7) 0.52750(17) 0.0563(17) Uani d 1 . . H H18A 1.161793 0.875489 0.547597 0.068 Uiso calc 1 . . H H18B 1.023846 0.853648 0.522954 0.068 Uiso calc 1 . . C C19 1.2111(8) 0.8441(8) 0.49442(17) 0.072(2) Uani d 1 . . H H19A 1.176104 0.784013 0.474815 0.108 Uiso calc 1 . . H H19B 1.310699 0.820335 0.499581 0.108 Uiso calc 1 . . H H19C 1.204377 0.944261 0.487356 0.108 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 0.0270(18) 0.055(2) 0.0419(19) -0.0024(17) 0.0043(16) 0.0105(18) N2 0.021(2) 0.0145(18) 0.039(2) -0.0004(15) 0.0016(16) 0.0028(16) N1 0.025(2) 0.0174(19) 0.040(2) 0.0004(16) -0.0001(18) 0.0023(17) C7 0.025(2) 0.016(2) 0.033(2) -0.0009(18) -0.003(2) -0.0003(18) C6 0.018(2) 0.019(2) 0.031(2) -0.0008(18) -0.0023(19) -0.0022(19) C1 0.022(2) 0.018(2) 0.033(2) -0.0010(19) 0.000(2) 0.0018(19) C8 0.022(2) 0.016(2) 0.033(2) -0.0036(18) 0.0011(19) -0.0003(19) C11 0.024(2) 0.033(3) 0.036(3) -0.003(2) 0.001(2) -0.001(2) C2 0.027(2) 0.020(2) 0.042(3) 0.003(2) 0.003(2) -0.001(2) C4 0.031(3) 0.023(2) 0.036(3) -0.006(2) 0.004(2) 0.000(2) C9 0.028(3) 0.023(2) 0.038(3) 0.000(2) 0.000(2) 0.006(2) C5 0.030(3) 0.019(2) 0.039(3) -0.004(2) -0.002(2) 0.002(2) C13 0.025(3) 0.027(3) 0.038(3) -0.002(2) -0.004(2) 0.002(2) C3 0.019(2) 0.032(3) 0.041(3) -0.002(2) 0.005(2) -0.003(2) C12 0.030(3) 0.026(3) 0.039(3) -0.004(2) -0.003(2) 0.008(2) C10 0.025(3) 0.035(3) 0.041(3) 0.000(2) 0.000(2) 0.003(2) C16 0.028(3) 0.043(3) 0.050(3) 0.001(2) 0.008(2) -0.001(3) C15 0.033(3) 0.043(3) 0.051(3) 0.000(3) 0.013(3) -0.003(3) C14 0.025(3) 0.053(4) 0.056(3) 0.002(3) 0.007(2) 0.011(3) C17 0.046(4) 0.048(4) 0.055(3) -0.001(3) 0.013(3) -0.002(3) C18 0.053(4) 0.047(4) 0.068(4) -0.011(3) 0.016(3) -0.007(3) C19 0.083(5) 0.072(5) 0.061(4) -0.030(4) 0.016(4) -0.003(4) 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 C11 O1 C14 . . 117.7(4) ? C7 N2 H2 . . 126.1 ? C7 N2 C6 . . 107.7(4) ? C6 N2 H2 . . 126.1 ? C7 N1 C1 . . 104.8(4) ? N2 C7 C8 . . 122.7(4) ? N1 C7 N2 . . 112.4(4) ? N1 C7 C8 . . 124.9(4) ? N2 C6 C1 . . 105.7(4) ? N2 C6 C5 . . 133.0(4) ? C5 C6 C1 . . 121.3(4) ? N1 C1 C6 . . 109.3(4) ? C2 C1 N1 . . 130.2(4) ? C2 C1 C6 . . 120.5(4) ? C9 C8 C7 . . 120.5(4) ? C9 C8 C13 . . 119.0(4) ? C13 C8 C7 . . 120.5(4) ? O1 C11 C12 . . 115.1(4) ? O1 C11 C10 . . 125.0(4) ? C10 C11 C12 . . 119.9(4) ? C1 C2 H2A . . 121.2 ? C3 C2 C1 . . 117.5(4) ? C3 C2 H2A . . 121.2 ? C5 C4 H4 . . 119.8 ? C5 C4 C3 . . 120.4(4) ? C3 C4 H4 . . 119.8 ? C8 C9 H9 . . 119.5 ? C8 C9 C10 . . 120.9(4) ? C10 C9 H9 . . 119.5 ? C6 C5 H5 . . 120.9 ? C4 C5 C6 . . 118.3(4) ? C4 C5 H5 . . 120.9 ? C8 C13 H13 . . 119.8 ? C12 C13 C8 . . 120.3(4) ? C12 C13 H13 . . 119.8 ? C2 C3 C4 . . 122.0(4) ? C2 C3 H3 . . 119.0 ? C4 C3 H3 . . 119.0 ? C11 C12 H12 . . 119.8 ? C13 C12 C11 . . 120.4(4) ? C13 C12 H12 . . 119.8 ? C11 C10 C9 . . 119.4(5) ? C11 C10 H10 . . 120.3 ? C9 C10 H10 . . 120.3 ? H16A C16 H16B . . 107.9 ? C15 C16 H16A . . 109.1 ? C15 C16 H16B . . 109.1 ? C15 C16 C17 . . 112.4(5) ? C17 C16 H16A . . 109.1 ? C17 C16 H16B . . 109.1 ? C16 C15 H15A . . 108.6 ? C16 C15 H15B . . 108.6 ? C16 C15 C14 . . 114.7(5) ? H15A C15 H15B . . 107.6 ? C14 C15 H15A . . 108.6 ? C14 C15 H15B . . 108.6 ? O1 C14 C15 . . 107.4(4) ? O1 C14 H14A . . 110.2 ? O1 C14 H14B . . 110.2 ? C15 C14 H14A . . 110.2 ? C15 C14 H14B . . 110.2 ? H14A C14 H14B . . 108.5 ? C16 C17 H17A . . 108.6 ? C16 C17 H17B . . 108.6 ? H17A C17 H17B . . 107.6 ? C18 C17 C16 . . 114.7(5) ? C18 C17 H17A . . 108.6 ? C18 C17 H17B . . 108.6 ? C17 C18 H18A . . 109.0 ? C17 C18 H18B . . 109.0 ? C17 C18 C19 . . 113.0(5) ? H18A C18 H18B . . 107.8 ? C19 C18 H18A . . 109.0 ? C19 C18 H18B . . 109.0 ? C18 C19 H19A . . 109.5 ? C18 C19 H19B . . 109.5 ? C18 C19 H19C . . 109.5 ? H19A C19 H19B . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C11 . 1.362(6) ? O1 C14 . 1.433(6) ? N2 H2 . 0.8800 ? N2 C7 . 1.360(6) ? N2 C6 . 1.368(5) ? N1 C7 . 1.333(6) ? N1 C1 . 1.397(6) ? C7 C8 . 1.456(6) ? C6 C1 . 1.405(6) ? C6 C5 . 1.392(6) ? C1 C2 . 1.392(6) ? C8 C9 . 1.387(6) ? C8 C13 . 1.399(6) ? C11 C12 . 1.394(7) ? C11 C10 . 1.386(7) ? C2 H2A . 0.9500 ? C2 C3 . 1.377(6) ? C4 H4 . 0.9500 ? C4 C5 . 1.367(7) ? C4 C3 . 1.410(7) ? C9 H9 . 0.9500 ? C9 C10 . 1.392(7) ? C5 H5 . 0.9500 ? C13 H13 . 0.9500 ? C13 C12 . 1.375(7) ? C3 H3 . 0.9500 ? C12 H12 . 0.9500 ? C10 H10 . 0.9500 ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C16 C15 . 1.503(8) ? C16 C17 . 1.531(7) ? C15 H15A . 0.9900 ? C15 H15B . 0.9900 ? C15 C14 . 1.512(7) ? C14 H14A . 0.9900 ? C14 H14B . 0.9900 ? C17 H17A . 0.9900 ? C17 H17B . 0.9900 ? C17 C18 . 1.497(8) ? C18 H18A . 0.9900 ? C18 H18B . 0.9900 ? C18 C19 . 1.507(8) ? C19 H19A . 0.9800 ? C19 H19B . 0.9800 ? C19 H19C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2 N1 8_655 0.88 1.99 2.861(5) 168.5 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C11 C12 C13 . . . . 179.5(4) ? O1 C11 C10 C9 . . . . -178.4(5) ? N2 C7 C8 C9 . . . . -35.0(7) ? N2 C7 C8 C13 . . . . 145.6(4) ? N2 C6 C1 N1 . . . . 0.1(5) ? N2 C6 C1 C2 . . . . -179.9(4) ? N2 C6 C5 C4 . . . . 179.1(5) ? N1 C7 C8 C9 . . . . 145.0(5) ? N1 C7 C8 C13 . . . . -34.4(7) ? N1 C1 C2 C3 . . . . -179.2(4) ? C7 N2 C6 C1 . . . . -0.2(5) ? C7 N2 C6 C5 . . . . -179.6(5) ? C7 N1 C1 C6 . . . . -0.1(5) ? C7 N1 C1 C2 . . . . 180.0(5) ? C7 C8 C9 C10 . . . . -179.4(4) ? C7 C8 C13 C12 . . . . -179.4(4) ? C6 N2 C7 N1 . . . . 0.1(5) ? C6 N2 C7 C8 . . . . -179.9(4) ? C6 C1 C2 C3 . . . . 0.9(7) ? C1 N1 C7 N2 . . . . 0.0(5) ? C1 N1 C7 C8 . . . . -180.0(4) ? C1 C6 C5 C4 . . . . -0.3(7) ? C1 C2 C3 C4 . . . . -0.9(7) ? C8 C9 C10 C11 . . . . -1.8(7) ? C8 C13 C12 C11 . . . . -0.6(7) ? C11 O1 C14 C15 . . . . 173.5(4) ? C9 C8 C13 C12 . . . . 1.3(7) ? C5 C6 C1 N1 . . . . 179.7(4) ? C5 C6 C1 C2 . . . . -0.4(7) ? C5 C4 C3 C2 . . . . 0.2(7) ? C13 C8 C9 C10 . . . . 0.0(7) ? C3 C4 C5 C6 . . . . 0.3(7) ? C12 C11 C10 C9 . . . . 2.5(7) ? C10 C11 C12 C13 . . . . -1.3(8) ? C16 C15 C14 O1 . . . . 61.1(6) ? C16 C17 C18 C19 . . . . -177.1(5) ? C15 C16 C17 C18 . . . . 169.2(5) ? C14 O1 C11 C12 . . . . 174.6(5) ? C14 O1 C11 C10 . . . . -4.6(7) ? C17 C16 C15 C14 . . . . -172.9(5) ? _cod_database_fobs_code 2243835