#------------------------------------------------------------------------------ #$Date: 2023-06-29 17:48:39 +0200 (Thu, 29 Jun 2023) $ #$Revision: 284694 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022791.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_2022791 loop_ _publ_author_name 'Maharramov, Abel' 'Shikhaliyev, Namiq Q.' 'Qajar, Ayten' 'Atakishiyeva, Gulnar T.' 'Niyazova, Ayten' 'Khrustalev, Victor N.' 'Akkurt, Mehmet' 'Y\?ild\?ir\?im, Sema \"Ozt\"urk' 'Bhattarai, Ajaya' _publ_section_title ; Crystal structures and Hirshfeld surface analyses of (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene, (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene, (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene and (E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene ; _journal_coeditor_code WM5684 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S205698902300511X _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C19 H20 Cl2 N2' _chemical_formula_moiety 'C19 H20 Cl2 N2' _chemical_formula_sum 'C19 H20 Cl2 N2' _chemical_formula_weight 347.27 _chemical_name_systematic ; (E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-\ (4-methylphenyl)diazene ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 127.223(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 30.9062(6) _cell_length_b 6.27248(5) _cell_length_c 23.3475(4) _cell_measurement_reflns_used 19033 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 77.14 _cell_measurement_theta_min 3.56 _cell_volume 3604.08(17) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2021) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2016/6 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\f and \w' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0466 _diffrn_reflns_av_unetI/netI 0.0255 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 28692 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.530 _diffrn_reflns_theta_min 3.592 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.229 _exptl_absorpt_correction_T_max 0.630 _exptl_absorpt_correction_T_min 0.464 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2021) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.280 _exptl_crystal_description prism _exptl_crystal_F_000 1456 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.287 _refine_diff_density_min -0.301 _refine_ls_extinction_coef 0.00017(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2016/6 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 213 _refine_ls_number_reflns 3805 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0335 _refine_ls_R_factor_gt 0.0325 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+2.8000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0894 _refine_ls_wR_factor_ref 0.0903 _reflns_number_gt 3643 _reflns_number_total 3805 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5684sup1.cif _cod_data_source_block II _cod_original_cell_volume 3604.08(15) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2022791 _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 0.579 _shelx_estimated_absorpt_t_max 0.661 _shelx_hkl_file ; 0 0 1 -0.03 0.09 0 0 2 30.05 1.87 0 0 3 19.06 1.61 0 0 4 36.42 2.70 0 0 5 0.15 0.43 0 0 6 249.89 12.35 0 0 -6 254.98 12.13 0 0 7 -0.46 1.13 0 0 -7 0.57 0.66 0 0 8 412.26 19.06 0 0 -8 373.88 18.11 0 0 -9 0.24 0.67 0 0 -9 -0.39 0.83 0 0 -10 564.29 25.72 0 0 10 602.99 27.33 0 0 -10 527.52 27.89 0 0 -11 1.12 0.89 0 0 -11 -0.53 1.67 0 0 11 0.84 0.89 0 0 12 0.96 1.01 0 0 -12 1.75 0.87 0 0 -12 0.41 0.45 0 0 -12 -0.60 1.27 0 0 -12 0.14 0.44 0 0 -13 0.22 0.36 0 0 -13 -0.16 0.72 0 0 13 0.26 0.80 0 0 13 0.15 0.56 0 0 -13 0.46 0.51 0 0 -14 528.87 32.45 0 0 -14 593.24 25.61 0 0 14 623.46 31.69 0 0 -14 603.27 26.38 0 0 -14 596.98 26.46 0 0 14 631.55 26.30 0 0 14 677.92 26.28 0 0 -15 0.82 3.35 0 0 -15 0.36 0.42 0 0 15 -0.79 1.40 0 0 15 0.17 0.63 0 0 -15 0.38 1.03 0 0 -15 0.55 0.70 0 0 -16 357.88 16.36 0 0 16 369.77 22.09 0 0 16 364.31 16.07 0 0 -16 329.35 22.65 0 0 16 336.40 15.93 0 0 -16 335.44 16.13 0 0 -16 337.99 16.34 0 0 -17 -1.05 1.49 0 0 -17 1.83 0.88 0 0 17 0.54 0.73 0 0 -17 0.18 0.78 0 0 -17 -1.78 3.51 0 0 -18 704.63 30.85 0 0 -18 691.13 30.54 0 0 18 721.39 37.46 0 0 18 733.09 30.59 0 0 18 806.89 30.86 0 0 -18 722.91 31.05 0 0 -19 0.13 0.49 0 0 -19 -0.20 1.08 0 0 -19 -1.29 0.86 0 0 19 -0.16 0.67 0 0 -19 -0.18 0.78 0 0 19 -0.82 1.12 0 0 -20 6.29 1.03 0 0 -20 6.57 1.43 0 0 -20 6.83 1.24 0 0 20 6.10 1.20 0 0 -20 6.96 1.27 0 0 -21 0.15 0.72 0 0 21 -0.38 0.93 0 0 -21 0.13 0.51 0 0 21 -0.32 0.49 0 0 -21 0.16 0.31 0 0 -22 11.34 1.31 0 0 22 10.67 1.10 0 0 -23 0.19 0.27 0 2 0 77.26 4.59 0 2 0 94.36 5.34 0 2 -1 28.49 2.14 0 2 1 25.85 2.35 0 2 -1 29.66 2.64 0 2 1 26.06 2.69 0 2 -2 439.67 18.01 0 2 -2 428.79 17.35 0 -2 -2 408.42 17.26 0 2 -2 480.67 19.16 0 -2 2 443.55 17.30 0 2 2 427.46 17.20 0 2 -3 189.25 8.75 0 2 3 199.92 8.65 0 -2 3 210.18 8.77 0 -2 -3 188.67 8.81 0 -2 4 483.17 20.66 0 2 4 500.01 20.66 0 -2 -4 482.72 20.91 0 2 -4 465.90 20.88 0 2 5 158.65 8.23 0 -2 5 159.55 8.35 0 2 -5 169.10 8.71 0 -2 -5 151.15 8.59 0 2 -5 153.12 9.75 0 -2 6 97.17 6.30 0 2 6 101.30 6.32 0 -2 -6 98.35 6.72 0 2 -6 113.11 6.91 0 2 -6 110.68 7.88 0 2 7 706.25 30.77 0 -2 7 667.74 30.73 0 2 -7 729.69 31.50 0 -2 -7 651.29 31.32 0 2 -7 782.19 32.96 0 2 8 57.88 4.89 0 -2 8 48.77 4.58 0 2 -8 52.63 5.15 0 -2 -8 48.76 4.95 0 2 -8 56.67 5.69 0 2 8 47.78 2.80 0 2 9 217.89 12.60 0 -2 9 197.44 12.29 0 2 -9 208.00 13.11 0 -2 -9 205.60 13.16 0 2 -9 211.56 13.66 0 2 9 229.98 9.75 0 -2 9 223.63 9.78 0 2 10 44.19 4.83 0 -2 10 42.84 4.90 0 2 10 39.49 2.72 0 -2 10 48.18 2.95 0 -2 -10 40.34 5.31 0 2 -10 40.37 5.17 0 2 11 1.70 0.72 0 2 -11 0.53 1.48 0 -2 -11 1.57 1.35 0 2 11 0.10 0.80 0 -2 11 3.13 0.85 0 2 -11 0.66 0.48 0 2 -11 1.63 0.73 0 2 -11 1.28 0.60 0 2 11 0.43 1.27 0 -2 11 0.44 1.55 0 2 -11 2.03 0.75 0 -2 -12 378.95 23.28 0 2 -12 310.38 22.46 0 2 -12 413.59 18.45 0 2 -12 421.09 18.70 0 2 -12 423.45 18.70 0 -2 -12 428.88 18.70 0 -2 -12 414.26 18.47 0 2 12 499.40 23.64 0 -2 12 445.51 23.17 0 -2 12 472.56 18.64 0 2 12 430.93 18.38 0 2 -12 433.53 18.82 0 2 -12 442.97 18.81 0 2 12 421.78 18.81 0 -2 -13 46.57 6.70 0 2 -13 44.36 6.63 0 2 -13 45.09 3.36 0 2 -13 52.11 3.71 0 2 -13 49.25 3.71 0 -2 -13 47.34 3.62 0 -2 13 49.21 6.29 0 2 13 51.86 6.37 0 -2 13 50.36 3.58 0 2 13 44.91 3.41 0 2 -13 53.30 3.77 0 2 -13 47.50 3.57 0 2 13 54.37 3.84 0 2 -14 90.64 10.25 0 2 -14 139.55 6.99 0 -2 -14 144.78 12.11 0 -2 -14 135.22 7.21 0 2 -14 119.37 7.04 0 2 -14 127.99 7.13 0 2 14 134.45 11.00 0 -2 14 129.39 10.98 0 -2 14 129.29 7.04 0 2 14 106.15 6.63 0 2 -14 137.98 7.23 0 2 14 136.57 7.29 0 2 -15 53.58 3.73 0 2 -15 56.96 7.56 0 -2 -15 46.44 6.81 0 -2 -15 50.03 3.94 0 2 -15 53.05 3.96 0 2 -15 49.84 3.91 0 -2 15 51.84 6.74 0 2 15 48.72 6.45 0 2 15 53.83 3.83 0 -2 15 49.82 3.90 0 2 -15 54.71 3.95 0 2 15 54.46 4.08 0 2 -16 28.73 2.57 0 2 -16 20.98 4.67 0 -2 -16 21.68 4.71 0 -2 -16 23.62 2.59 0 2 -16 26.38 2.71 0 -2 16 38.32 5.75 0 2 16 30.64 5.00 0 -2 16 32.53 2.88 0 2 16 19.10 2.33 0 2 -16 30.20 2.77 0 -2 16 29.39 2.71 0 2 16 31.00 2.94 0 2 -17 100.22 10.59 0 2 -17 114.31 6.08 0 2 17 106.11 6.38 0 -2 17 103.20 6.10 0 2 -17 104.42 6.38 0 -2 -17 104.01 6.30 0 -2 17 98.18 9.84 0 2 -17 116.65 6.36 0 -2 17 113.27 6.34 0 2 17 100.32 6.04 0 2 18 2.70 1.10 0 -2 18 -0.15 1.17 0 2 -18 2.60 1.10 0 -2 -18 2.04 1.05 0 2 -18 4.10 1.17 0 2 18 3.16 0.98 0 -2 18 2.36 0.87 0 2 -18 2.75 0.91 0 2 -18 4.07 1.19 0 2 19 -0.76 1.28 0 2 -19 -0.30 0.79 0 2 -19 -0.15 0.84 0 -2 -19 -0.45 0.78 0 -2 19 0.12 0.57 0 2 19 0.15 0.64 0 -2 -19 0.90 0.65 0 2 -19 -0.33 0.73 0 2 -19 0.15 0.73 0 2 -19 0.13 0.52 0 -2 -20 46.97 3.27 0 2 -20 50.43 3.24 0 2 -20 46.61 3.20 0 -2 -20 52.67 3.27 0 2 -20 46.39 3.30 0 2 20 52.99 3.29 0 -2 20 46.25 2.89 0 -2 -20 42.25 3.09 0 2 21 0.37 0.45 0 2 -21 0.66 0.65 0 2 -21 0.30 0.48 0 -2 -21 0.73 0.58 0 -2 -21 0.45 0.43 0 2 -21 0.45 0.62 0 2 -21 -0.09 0.51 0 2 -21 0.10 0.47 0 2 -22 70.28 3.45 0 2 22 65.91 3.20 0 -2 -22 48.18 2.87 0 2 -22 68.63 3.43 0 2 -22 52.50 2.97 0 2 -22 56.42 3.08 0 -2 -22 64.32 3.25 0 2 -22 66.47 3.26 0 4 0 911.72 40.42 0 4 -1 475.05 22.51 0 4 1 429.72 22.17 0 4 1 455.91 19.56 0 4 -2 18.64 1.99 0 4 2 21.83 2.04 0 4 -2 22.41 2.13 0 4 -2 30.04 2.58 0 4 -2 22.21 2.21 0 4 2 15.47 2.90 0 4 2 36.40 2.60 0 4 -3 0.58 0.53 0 4 3 0.88 0.71 0 4 -3 1.13 0.53 0 4 -3 0.67 0.49 0 4 -3 1.73 0.85 0 4 -3 0.52 0.50 0 4 -3 1.00 0.57 0 4 3 0.51 0.53 0 4 -3 0.39 0.57 0 4 -3 -0.14 0.68 0 4 -3 0.71 0.48 0 4 3 0.73 0.51 0 4 3 1.20 0.94 0 4 3 1.39 0.62 0 4 3 0.43 0.45 0 4 -4 48.75 3.39 0 4 4 34.85 3.14 0 4 4 45.50 3.43 0 4 -4 44.10 3.17 0 4 -4 45.43 3.24 0 4 -4 45.86 3.31 0 4 -4 37.01 2.96 0 4 -4 51.86 3.47 0 4 -4 44.10 3.20 0 4 -4 40.91 3.17 0 4 4 39.24 5.06 0 4 -4 43.24 3.16 0 4 -4 45.75 3.13 0 4 -4 43.51 3.08 0 4 4 48.18 3.28 0 4 -5 0.13 0.42 0 4 -5 0.14 0.46 0 4 -5 -0.15 0.52 0 4 5 0.14 0.49 0 4 -5 0.41 0.38 0 4 -5 0.14 0.73 0 4 -5 0.40 0.44 0 4 -5 0.47 0.49 0 4 -5 1.18 0.60 0 4 5 0.16 0.41 0 4 5 0.26 0.63 0 4 -5 0.15 0.80 0 4 -5 0.14 0.45 0 4 -6 33.65 2.81 0 4 -6 27.23 2.48 0 4 6 32.86 2.78 0 4 -6 29.82 2.60 0 4 -6 31.16 2.68 0 4 -6 29.03 2.63 0 4 -6 32.15 2.68 0 4 -6 26.40 2.51 0 4 -6 28.90 2.72 0 4 6 30.55 2.61 0 4 -6 32.52 2.71 0 4 6 32.65 2.73 0 4 -6 34.82 2.73 0 4 -6 30.96 2.51 0 4 7 8.52 1.47 0 4 7 7.66 2.53 0 4 7 7.01 1.32 0 4 -7 5.82 1.15 0 4 -7 13.58 1.77 0 4 -7 4.23 1.30 0 4 -7 7.78 1.30 0 4 7 6.63 1.30 0 4 -7 7.70 1.32 0 4 -7 8.97 1.40 0 4 -7 7.56 1.30 0 4 -7 8.95 1.36 0 4 -7 6.92 1.23 0 4 -7 6.93 1.30 0 4 8 109.01 6.19 0 4 8 126.17 6.60 0 4 -8 102.91 6.03 0 4 8 90.56 9.14 0 4 -8 105.15 6.14 0 4 -8 109.96 6.20 0 4 -8 111.55 6.15 0 4 -8 103.90 6.12 0 4 8 108.11 5.99 0 4 -8 113.13 6.18 0 4 -8 97.23 5.83 0 4 -8 101.90 5.71 0 4 -8 83.95 5.77 0 4 -8 113.88 6.22 0 4 -8 120.98 6.40 0 4 9 297.20 13.22 0 4 -9 265.29 12.55 0 4 -9 289.06 13.01 0 4 -9 298.79 13.10 0 4 -9 290.91 13.02 0 4 -9 287.90 13.13 0 4 9 186.33 16.24 0 4 9 322.30 13.57 0 4 -9 288.37 12.89 0 4 -9 280.03 13.06 0 4 -9 282.74 13.09 0 4 -9 252.10 12.95 0 4 9 290.21 12.87 0 4 -9 296.80 13.08 0 4 -10 199.16 9.90 0 4 -10 225.53 10.56 0 4 -10 197.35 10.24 0 4 -10 197.08 10.13 0 4 -10 206.95 10.18 0 4 -10 208.20 10.30 0 4 -10 208.50 10.40 0 4 10 156.25 13.83 0 4 10 243.52 10.86 0 4 -10 213.71 10.20 0 4 10 173.32 9.99 0 4 -10 213.34 10.21 0 4 -10 204.09 10.43 0 4 -11 1.23 0.76 0 4 -11 0.93 0.74 0 4 -11 -0.63 1.26 0 4 -11 0.74 0.65 0 4 -11 1.42 0.90 0 4 -11 1.17 0.77 0 4 11 -0.69 1.03 0 4 11 0.56 0.59 0 4 -11 -0.17 0.64 0 4 -11 1.29 0.74 0 4 -11 1.88 1.01 0 4 -12 4.19 1.15 0 4 -12 8.17 1.37 0 4 -12 7.03 1.40 0 4 -12 7.67 1.53 0 4 -12 8.85 1.44 0 4 -12 11.21 1.63 0 4 -12 7.40 1.33 0 4 12 4.25 2.13 0 4 12 9.69 1.66 0 4 -12 7.65 1.39 0 4 -12 8.01 1.47 0 4 -13 34.20 3.00 0 4 13 30.50 2.81 0 4 -13 27.29 2.54 0 4 -13 24.62 2.39 0 4 -13 29.02 2.86 0 4 -13 28.58 2.72 0 4 -13 28.06 2.82 0 4 -13 28.65 2.64 0 4 -13 27.83 2.71 0 4 14 1.25 0.89 0 4 -14 2.13 0.79 0 4 -14 1.44 1.02 0 4 14 1.69 0.82 0 4 -14 2.05 0.86 0 4 -14 0.96 0.95 0 4 -14 1.89 0.83 0 4 -14 0.71 0.68 0 4 -14 1.12 0.65 0 4 -15 11.87 1.47 0 4 -15 13.00 1.94 0 4 15 13.47 1.75 0 4 15 14.42 1.91 0 4 -15 15.49 1.90 0 4 -15 13.97 1.86 0 4 -15 15.44 1.86 0 4 -15 12.49 1.85 0 4 16 12.99 1.55 0 4 -16 11.81 1.64 0 4 16 11.71 1.69 0 -4 16 9.68 1.30 0 4 -16 14.40 1.72 0 4 -16 14.60 1.87 0 4 -17 4.63 1.01 0 4 -17 4.15 0.99 0 4 17 3.25 0.96 0 4 -17 2.46 0.84 0 4 17 4.09 1.03 0 4 -17 4.44 1.05 0 4 17 4.46 0.84 0 4 -18 2.29 0.71 0 4 18 2.51 0.69 0 4 -18 1.74 0.71 0 4 -18 2.35 0.70 0 4 -18 1.72 0.67 0 4 18 1.74 0.82 0 4 -19 150.40 6.89 0 4 -19 136.44 6.67 0 4 19 150.08 6.84 0 4 -19 146.20 6.87 0 -4 -20 61.55 3.09 0 4 -20 53.52 2.88 0 4 20 52.84 2.94 0 4 -20 56.23 2.98 0 4 -20 66.60 3.14 0 4 -20 63.69 3.08 0 6 0 27.65 2.50 0 6 0 23.24 2.52 0 6 0 31.50 2.78 0 6 0 32.89 3.04 0 6 0 25.76 2.50 0 6 0 33.12 2.99 0 6 0 23.38 2.60 0 6 0 30.39 2.87 0 6 1 0.29 0.93 0 6 -1 1.53 0.76 0 6 -1 -0.81 1.22 0 6 1 2.43 0.79 0 6 -1 1.71 1.12 0 6 1 2.61 0.89 0 6 1 0.20 1.08 0 6 -1 1.92 0.84 0 6 1 1.87 0.84 0 6 -1 2.49 1.21 0 6 1 -0.18 1.29 0 6 -1 0.68 1.55 0 6 1 0.97 1.51 0 6 1 0.71 0.77 0 6 1 2.13 1.01 0 6 2 502.48 22.09 0 6 -2 512.45 21.97 0 6 2 497.27 21.49 0 6 -2 492.91 21.80 0 6 2 494.83 21.99 0 6 2 578.00 22.79 0 6 -2 420.28 21.83 0 6 2 498.09 21.69 0 6 -2 517.64 21.95 0 6 2 515.27 22.11 0 6 2 516.17 22.10 0 6 -2 512.88 22.08 0 6 2 501.38 21.83 0 6 3 129.20 7.15 0 6 -3 131.22 7.14 0 6 -3 124.62 6.94 0 6 -3 121.67 6.56 0 6 3 128.13 7.13 0 6 3 148.06 7.71 0 6 -3 131.34 7.27 0 6 -3 120.82 6.92 0 6 3 117.53 6.67 0 6 3 121.57 7.08 0 6 -3 130.30 7.25 0 6 -3 129.09 7.24 0 6 3 119.47 6.84 0 6 3 129.80 7.09 0 6 4 29.35 2.76 0 6 -4 29.53 2.77 0 6 -4 33.74 3.05 0 6 4 27.44 2.73 0 6 -4 31.72 2.59 0 6 4 37.75 3.33 0 6 -4 36.74 3.10 0 6 -4 25.62 2.61 0 6 4 26.22 2.44 0 6 4 29.34 2.86 0 6 -4 32.35 2.98 0 6 4 29.25 2.68 0 6 4 30.17 2.73 0 6 5 17.33 2.06 0 6 -5 19.42 2.21 0 6 5 14.07 1.84 0 6 5 15.10 1.87 0 6 -5 14.43 1.76 0 6 5 17.27 2.12 0 6 -5 16.03 2.08 0 6 5 16.50 2.30 0 6 5 10.88 1.94 0 6 5 14.87 1.74 0 6 -5 17.49 2.03 0 6 5 18.61 2.17 0 6 -5 16.98 2.04 0 6 6 1.28 0.93 0 6 6 3.88 1.07 0 6 -6 2.27 0.93 0 6 6 2.61 0.81 0 6 6 2.24 0.89 0 6 6 1.11 0.83 0 6 6 3.31 1.33 0 6 6 2.79 0.78 0 6 6 0.80 0.87 0 6 -6 3.35 1.09 0 6 -6 4.79 1.14 0 6 6 2.68 1.04 0 6 -6 2.68 0.94 0 6 7 7.13 1.27 0 6 -7 7.06 1.41 0 6 7 8.52 1.29 0 6 7 9.09 1.50 0 6 -7 4.98 1.31 0 6 7 9.36 1.67 0 6 7 8.45 1.63 0 6 -7 6.15 1.28 0 6 7 6.59 1.34 0 6 -7 6.16 1.47 0 6 -8 9.35 1.50 0 6 8 7.19 1.29 0 6 8 7.97 1.42 0 6 8 8.23 1.58 0 6 8 8.77 1.70 0 6 -8 6.89 1.39 0 6 -8 7.04 1.32 0 6 8 9.67 1.46 0 6 -8 6.66 1.26 0 6 -8 6.36 1.36 0 6 -9 40.83 3.13 0 6 9 45.62 3.11 0 6 9 44.93 3.37 0 6 9 36.74 3.07 0 6 9 36.85 3.26 0 6 -9 33.58 3.04 0 6 9 31.05 3.08 0 6 -9 43.26 3.19 0 6 9 39.30 2.97 0 6 -9 38.68 3.06 0 6 -9 42.19 3.22 0 6 -10 0.66 0.59 0 6 10 2.72 0.78 0 6 10 0.76 0.64 0 6 -10 2.25 0.86 0 6 10 1.81 0.93 0 6 10 2.45 1.08 0 6 -10 1.25 0.77 0 6 10 1.81 0.77 0 6 -10 0.81 0.77 0 6 -10 1.80 0.74 0 6 -11 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5 12 34.25 3.06 -1 5 12 36.91 3.23 1 5 -12 30.57 2.74 1 5 -12 31.62 2.78 1 5 -11 76.12 5.12 1 5 -11 87.09 5.04 1 5 -11 79.80 5.20 1 5 -11 77.02 5.03 1 5 -11 82.86 5.15 -1 5 11 78.01 5.20 -1 5 11 94.77 5.67 -1 5 11 103.01 5.91 1 5 -11 74.12 5.23 1 5 -11 83.68 5.24 1 5 -11 82.56 5.20 -1 5 10 12.54 2.04 1 5 -10 8.29 1.63 -1 5 10 8.14 1.52 1 5 -10 11.66 1.66 1 5 -10 10.70 1.66 1 5 -10 9.87 1.57 1 5 -10 10.08 1.56 -1 5 10 10.56 1.36 -1 5 10 9.37 1.52 1 5 -10 10.42 1.61 -1 5 10 12.47 1.89 1 5 -10 7.49 1.60 1 5 -10 7.11 1.29 1 5 -9 109.55 6.50 1 5 -9 107.25 6.11 1 5 -9 116.52 6.39 1 5 -9 124.54 6.68 -1 5 9 117.54 6.47 -1 5 9 123.44 6.22 1 5 -9 118.60 6.64 -1 5 9 111.92 6.63 -1 5 9 120.61 6.92 -1 5 9 133.10 7.21 1 5 -9 98.48 6.57 1 5 -9 118.15 6.73 1 5 -9 121.09 6.73 -1 5 8 3.30 1.31 1 5 -8 3.86 1.17 -1 5 8 1.08 0.74 1 5 -8 2.57 0.86 1 5 -8 3.25 1.06 1 5 -8 3.70 1.01 1 5 -8 2.75 0.88 1 5 -8 2.88 0.95 -1 5 8 5.29 1.35 -1 5 8 2.80 1.02 1 5 -8 2.17 1.10 -1 5 8 4.09 0.96 1 5 -8 4.41 1.12 1 5 -8 3.43 1.01 1 5 -8 3.33 0.95 1 5 -7 11.93 1.73 1 5 -7 13.90 1.93 1 5 -7 15.24 1.68 1 5 -7 12.84 1.66 1 5 -7 15.52 1.89 -1 5 7 13.13 1.88 1 5 -7 15.34 1.98 -1 5 7 13.93 1.70 -1 5 7 14.49 1.97 1 5 -7 16.32 1.96 1 5 -7 14.85 2.01 -1 5 7 14.73 2.16 1 5 -7 13.52 2.02 1 5 -7 14.60 1.95 1 5 -6 90.57 5.55 1 5 -6 94.48 5.77 1 5 -6 88.11 5.17 1 5 -6 94.15 5.57 -1 5 6 106.71 6.27 1 5 -6 99.53 5.93 1 5 -6 89.26 5.49 -1 5 6 100.78 5.56 -1 5 6 83.31 5.67 1 5 -6 105.49 5.94 -1 5 6 87.76 5.60 1 5 -6 83.33 5.64 -1 5 5 2.52 0.94 1 5 -5 1.76 0.78 1 5 -5 3.04 1.00 -1 5 5 4.01 1.01 -1 5 5 2.45 0.92 -1 5 5 3.20 1.21 -1 5 5 4.05 1.07 1 5 -5 4.04 1.36 1 5 -5 4.45 1.10 1 5 -5 2.65 0.88 1 5 -5 3.34 1.02 -1 5 5 4.37 1.35 1 5 -5 2.73 0.99 -1 5 5 2.94 1.13 1 5 -4 36.64 3.09 -1 5 4 33.30 3.49 1 5 -4 54.57 3.78 1 5 -4 41.94 3.23 -1 5 4 39.97 3.31 -1 5 4 37.93 3.23 1 5 -4 39.60 3.30 -1 5 4 43.00 3.29 1 5 -4 39.88 3.40 1 5 -4 42.12 3.37 -1 5 4 33.16 3.20 1 5 -4 33.07 2.96 -1 5 4 42.57 3.37 1 5 -4 42.94 3.30 1 5 -4 43.92 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-2 4 -11 0.31 0.72 2 4 11 -0.75 1.36 2 4 11 2.74 1.00 2 4 11 1.50 0.90 2 4 12 4.64 1.29 -2 4 -12 4.28 1.26 2 4 12 0.75 1.12 2 4 12 2.64 0.99 -2 4 -12 4.33 1.02 -2 4 -12 2.61 0.91 -2 4 -12 3.92 1.12 -2 4 -12 3.70 1.08 -2 4 -12 1.96 0.92 -2 4 -12 3.13 0.99 2 4 13 3.41 1.09 -2 4 -13 4.40 1.23 -2 4 -13 4.19 1.26 -2 4 -13 3.34 1.02 2 4 13 2.95 0.94 -2 4 -13 2.50 0.80 -2 4 -13 2.48 0.99 -2 4 -13 4.27 1.16 -2 4 -13 1.13 0.77 -2 4 -14 347.71 15.31 -2 4 -14 310.30 14.25 -2 4 -14 344.16 15.24 2 4 14 281.62 14.48 2 4 14 321.75 14.99 -2 4 -14 363.88 15.06 -2 4 -14 319.80 14.76 -2 4 -14 340.27 14.98 -2 4 -15 80.35 4.88 -2 4 -15 86.26 5.14 2 4 15 78.32 4.78 2 4 15 79.52 4.64 2 4 15 86.63 5.10 -2 4 -15 77.59 4.88 -2 4 -15 84.62 5.17 -2 4 -16 43.11 3.15 2 4 16 40.18 2.90 2 4 16 50.28 3.40 -2 4 -16 43.67 3.20 -2 4 -16 51.72 3.51 -2 4 -16 51.12 3.44 -2 4 -17 7.12 1.15 -2 4 -17 5.91 1.18 2 4 17 6.73 1.14 -2 4 -17 5.93 1.01 -2 4 -17 6.31 1.13 -2 4 -17 7.98 1.20 2 4 18 1.49 0.62 -2 4 -18 2.72 0.64 -2 4 -18 3.43 0.70 -2 4 -18 2.33 0.75 -2 4 -18 2.81 0.68 -2 4 -19 -0.06 0.31 -2 4 -19 0.18 0.40 -2 -4 -19 0.06 0.31 -2 4 -19 0.05 0.27 2 4 19 0.26 0.29 -2 6 16 23.79 1.52 -2 6 15 58.48 3.44 -2 6 15 60.10 3.43 2 6 -14 5.02 0.80 2 6 -14 3.92 0.71 -2 6 14 4.56 0.92 -2 6 14 4.24 0.95 -2 6 14 4.40 0.73 -2 6 13 23.24 2.13 -2 6 13 14.39 1.78 -2 6 13 21.31 1.77 -2 6 13 23.08 2.00 -2 6 13 24.92 2.02 2 6 -13 20.71 1.84 2 6 -13 17.69 1.74 -2 6 12 63.51 4.19 2 6 -12 66.27 3.77 -2 6 12 59.98 3.78 -2 6 12 68.41 4.05 -2 6 12 70.92 4.16 2 6 -12 65.21 3.97 2 6 -12 65.96 3.92 2 6 -11 45.22 3.35 2 6 -11 47.68 3.40 -2 6 11 50.83 3.75 2 6 -11 49.70 3.58 -2 6 11 41.20 3.49 2 6 -11 50.53 3.35 -2 6 11 50.27 3.26 -2 6 11 52.31 3.64 -2 6 11 53.77 3.56 -2 6 11 56.69 3.58 -2 6 10 97.35 5.34 2 6 -10 92.41 5.32 2 6 -10 91.22 5.30 2 6 -10 86.60 5.32 -2 6 10 93.14 5.56 2 6 -10 91.25 5.20 -2 6 10 88.21 5.03 -2 6 10 96.84 5.41 2 6 -10 90.81 5.29 -2 6 9 17.80 2.10 2 6 -9 17.44 2.09 2 6 -9 17.26 2.01 2 6 -9 16.04 2.07 -2 6 9 22.14 2.43 -2 6 9 16.27 2.25 -2 6 9 17.68 2.02 2 6 -9 18.21 2.03 -2 6 9 19.08 1.99 -2 6 9 21.25 2.18 2 6 -9 19.59 2.10 -2 6 8 35.15 3.04 2 6 -8 35.65 3.08 -2 6 8 39.97 3.32 -2 6 8 34.90 3.24 2 6 -8 31.46 3.01 -2 6 8 31.98 2.73 2 6 -8 30.82 2.83 -2 6 8 36.01 2.89 -2 6 8 37.54 3.04 -2 6 8 34.28 3.05 2 6 -8 32.00 2.89 -2 6 7 94.41 5.49 2 6 -7 80.61 5.20 2 6 -7 90.52 5.31 2 6 -7 96.76 5.58 -2 6 7 60.49 5.10 -2 6 7 80.07 4.83 -2 6 7 75.70 4.92 2 6 -7 88.95 5.33 -2 6 7 80.97 5.06 2 6 -7 81.90 5.21 -2 6 7 89.78 5.50 2 6 -7 84.65 5.03 -2 6 7 83.61 5.20 2 6 -6 2.50 0.92 -2 6 6 3.12 1.20 2 6 -6 3.49 1.13 -2 6 6 4.39 1.00 2 6 -6 2.11 0.92 -2 6 6 4.50 1.08 -2 6 6 2.86 1.07 -2 6 6 3.13 1.25 -2 6 6 3.68 1.10 -2 6 6 4.38 1.09 2 6 -6 3.51 0.99 2 6 -6 3.06 1.08 -2 6 5 51.62 3.98 2 6 -5 48.84 3.88 2 6 -5 50.90 3.76 -2 6 5 63.73 4.36 2 6 -5 53.26 4.03 -2 6 5 60.48 3.91 -2 6 5 56.01 3.95 2 6 -5 49.25 3.87 -2 6 5 53.33 3.81 2 6 -5 51.26 3.83 -2 6 5 46.34 3.36 -2 6 5 54.65 4.04 2 6 -5 50.00 3.58 -2 6 5 45.65 3.66 2 6 -4 6.78 1.34 2 6 -4 5.63 1.47 -2 6 4 5.66 1.42 -2 6 4 5.75 1.11 2 6 -4 5.43 1.28 2 6 -4 8.48 1.65 2 6 -4 10.02 1.63 -2 6 4 7.26 1.38 -2 6 4 6.85 1.33 -2 6 4 5.54 1.47 -2 6 4 7.97 1.61 -2 6 4 8.70 1.44 2 6 -4 6.87 1.24 -2 6 3 225.16 10.95 2 6 -3 217.70 10.52 2 6 -3 222.72 10.70 -2 6 3 217.65 10.22 -2 6 3 220.86 10.18 -2 6 3 173.36 10.52 2 6 -3 182.50 10.58 2 6 -3 226.45 10.68 -2 6 3 210.27 10.67 -2 6 3 235.18 10.81 2 6 -3 223.74 10.88 -2 6 3 224.52 10.73 2 6 -3 233.32 10.43 -2 6 3 204.13 10.48 2 6 -3 222.52 10.72 -2 6 3 209.06 10.22 -2 6 2 120.08 7.45 -2 6 2 134.62 7.38 2 6 -2 144.57 7.57 2 6 -2 134.57 7.13 -2 6 2 141.29 7.08 -2 6 2 132.26 7.07 2 6 -2 130.16 7.21 2 6 -2 159.43 7.94 -2 6 2 146.68 7.54 -2 6 2 145.62 7.60 2 6 -2 129.45 7.30 2 6 -2 142.89 7.45 -2 6 2 128.75 7.00 -2 6 2 138.99 7.31 2 6 -2 143.72 7.08 2 6 -1 38.79 3.34 -2 6 1 43.62 3.76 -2 6 1 46.01 3.55 2 6 -1 42.85 3.20 -2 6 1 40.98 3.35 2 6 -1 40.20 3.31 -2 6 1 44.22 3.30 -2 6 1 44.37 3.56 -2 6 1 38.24 3.54 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1.57 -7 5 14 7.95 1.67 7 5 -14 8.02 1.20 -7 5 13 2.51 0.95 7 5 -13 3.35 1.08 7 5 -13 4.04 0.97 7 5 -13 5.28 1.25 7 5 -13 3.75 1.01 7 5 -13 4.51 1.20 7 5 -13 5.25 1.19 7 5 -13 3.67 0.90 -7 5 13 5.72 1.01 -7 5 13 3.81 1.37 7 5 -13 5.16 1.25 -7 5 12 6.50 1.37 7 5 -12 6.84 1.54 7 5 -12 5.77 1.34 7 5 -12 7.04 1.24 7 5 -12 8.19 1.53 7 5 -12 9.20 1.59 7 5 -12 5.56 1.31 7 5 -12 10.73 1.79 -7 5 12 3.43 1.42 7 5 -12 8.00 1.32 -7 5 12 6.63 1.16 7 5 -11 28.26 2.94 7 5 -11 33.23 2.98 7 5 -11 26.96 2.46 -7 5 11 26.92 2.42 -7 5 11 27.75 2.95 7 5 -11 25.24 2.48 -7 5 11 22.60 2.40 -7 5 11 29.34 2.90 7 5 -11 29.63 2.82 7 5 -11 27.59 2.88 -7 5 11 33.80 3.18 7 5 -11 29.08 2.79 -7 5 10 5.35 1.52 7 5 -10 2.72 1.09 7 5 -10 0.90 0.83 7 5 -10 3.53 0.92 -7 5 10 1.88 0.80 -7 5 10 2.81 1.22 7 5 -10 1.46 0.79 -7 5 10 2.95 1.01 -7 5 10 2.52 1.02 7 5 -10 3.27 1.09 7 5 -10 1.63 0.92 7 5 -9 528.81 23.15 7 5 -9 515.46 23.06 7 5 -9 501.11 22.95 7 5 -9 532.88 23.03 7 5 -9 493.88 22.30 7 5 -9 526.79 22.90 -7 5 9 528.17 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21.30 2.37 7 5 -6 18.37 2.26 -7 5 6 17.43 2.23 -7 5 6 16.73 2.29 7 5 -6 17.06 2.03 -7 5 6 15.92 1.89 -7 5 6 21.57 2.29 7 5 -6 15.76 2.16 7 5 -6 19.07 2.14 -7 5 5 21.52 2.20 7 5 -5 15.51 1.92 -7 5 5 19.41 2.06 7 5 -5 19.36 2.05 -7 5 5 17.48 2.01 7 5 -5 13.97 1.92 7 5 -5 18.94 2.12 -7 5 5 17.59 2.01 -7 5 5 17.58 2.39 -7 5 5 18.56 2.05 7 5 -5 19.19 2.18 7 5 -5 20.71 2.37 -7 5 5 22.64 2.56 -7 5 5 19.65 2.29 -7 5 5 18.23 2.18 7 5 -5 14.54 1.89 -7 5 5 17.86 1.93 -7 5 5 18.65 2.11 7 5 -5 15.71 2.11 -7 5 4 60.32 4.11 -7 5 4 60.77 3.99 7 5 -4 56.32 4.26 -7 5 4 61.77 4.18 -7 5 4 60.08 4.62 7 5 -4 61.29 4.11 7 5 -4 57.61 7.12 7 5 -4 62.97 4.06 -7 5 4 55.78 3.98 -7 5 4 63.59 4.20 7 5 -4 65.95 4.31 -7 5 4 55.02 4.29 7 5 -4 64.50 4.61 -7 5 4 56.13 4.24 -7 5 4 62.28 4.34 7 5 -4 69.92 4.31 -7 5 4 60.98 4.20 -7 5 4 68.19 4.74 7 5 -4 67.80 4.42 -7 5 4 55.67 4.06 7 5 -4 65.59 4.35 -7 5 3 255.26 12.02 -7 5 3 243.09 11.76 -7 5 3 260.73 12.08 -7 5 3 266.44 12.83 7 5 -3 246.32 11.88 7 5 -3 257.23 16.92 7 5 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5 -3 79.85 5.24 -7 5 -3 86.22 5.35 -7 5 -3 81.18 5.12 -7 5 -4 33.00 2.99 7 5 4 39.09 3.45 7 5 4 36.83 3.30 7 5 4 38.00 3.31 -7 5 -4 33.36 3.09 -7 5 -4 38.98 3.26 -7 5 -4 36.77 2.92 -7 5 -4 39.15 3.49 7 5 4 43.85 6.26 7 5 4 39.30 2.80 -7 5 -4 37.68 3.36 -7 5 -4 40.06 3.36 -7 5 -4 38.52 3.28 -7 5 -4 38.95 3.16 -7 5 -5 60.26 4.15 7 5 5 57.18 4.27 7 5 5 65.17 4.52 7 5 5 65.04 4.52 -7 5 -5 54.09 3.80 -7 5 -5 59.23 4.48 7 5 5 61.19 7.66 -7 5 -5 58.82 3.77 -7 5 -5 57.68 4.13 -7 5 -5 59.14 4.37 -7 5 -5 55.55 4.20 -7 5 -5 58.68 4.17 7 5 5 61.94 3.69 -7 5 -5 66.20 4.45 -7 5 -5 58.41 4.23 -7 5 -6 1.14 0.94 7 5 6 0.70 1.48 7 5 6 0.37 0.75 7 5 6 1.28 0.91 -7 5 -6 1.39 0.79 -7 5 -6 0.69 0.66 -7 5 -6 0.53 0.76 -7 5 -6 1.03 0.61 -7 5 -6 1.49 0.78 -7 5 -6 0.44 0.94 -7 5 -6 -0.17 0.81 -7 5 -6 0.69 0.70 -7 5 -6 1.24 0.77 7 5 6 1.23 0.96 -7 5 -7 320.32 14.92 7 5 7 326.79 14.73 7 5 7 300.47 14.37 -7 5 -7 290.26 13.88 -7 5 -7 310.13 14.40 -7 5 -7 318.09 14.71 7 5 7 334.26 14.77 -7 5 -7 337.02 14.58 -7 5 -7 310.59 14.41 -7 5 -7 290.69 14.39 7 5 8 4.75 1.19 7 5 8 3.37 1.04 7 5 8 2.11 1.12 -7 5 -8 4.12 1.11 -7 5 -8 3.81 1.06 -7 5 -8 3.79 1.08 -7 5 -8 3.30 1.14 -7 5 -8 4.40 1.14 -7 5 -8 4.85 1.22 -7 5 -9 3.16 1.06 7 5 9 1.55 0.77 -7 5 -9 0.54 0.54 -7 5 -9 0.13 0.64 -7 5 -9 0.59 0.60 7 5 9 0.63 0.80 7 5 9 0.26 0.71 -7 5 -9 0.31 0.95 7 5 10 37.00 2.96 -7 5 -10 33.38 2.89 7 5 10 34.01 2.60 7 5 10 38.12 2.89 -7 5 -10 36.57 2.63 -7 5 -10 35.79 2.65 -7 5 -11 34.93 2.46 7 5 11 38.33 2.90 7 5 11 45.66 2.99 -7 5 -11 41.31 3.03 7 5 12 12.31 1.32 -7 5 -12 9.52 1.37 7 5 13 27.06 1.83 -7 -5 -13 26.11 1.75 7 5 13 25.49 2.10 -7 -5 -14 0.15 0.30 7 5 14 -0.13 0.36 7 7 -13 3.84 0.57 7 7 -13 3.85 0.57 -7 7 12 3.29 0.62 7 7 -12 3.20 0.60 7 7 -12 2.83 0.64 7 7 -12 2.94 0.60 7 7 -11 28.55 1.89 7 7 -11 36.24 2.22 7 7 -11 34.86 2.26 -7 7 11 34.06 2.19 7 7 -10 6.36 0.85 -7 7 10 7.65 0.96 7 7 -10 7.04 0.95 -7 7 10 8.18 1.12 7 7 -9 4.42 0.95 7 7 -9 5.86 0.90 -7 7 9 4.21 0.90 7 7 -9 5.71 0.86 7 7 -9 5.53 0.97 -7 7 9 5.60 1.05 7 7 -8 23.74 2.14 -7 7 8 25.81 2.16 -7 7 8 25.36 2.04 7 7 -8 23.25 1.96 7 7 -8 26.80 2.11 7 7 -7 20.77 1.89 7 7 -7 18.08 2.00 -7 7 7 23.33 2.08 7 7 -7 20.69 1.89 -7 7 7 20.27 1.90 7 7 -7 25.25 2.03 7 7 -6 19.35 1.82 -7 7 6 17.46 1.84 7 7 -6 19.17 1.80 -7 7 6 18.02 1.93 7 7 -6 16.72 1.71 7 7 -6 18.19 1.90 7 7 -5 173.04 8.03 7 7 -5 159.22 7.73 7 7 -5 156.34 7.53 -7 7 5 156.62 7.78 7 7 -5 155.42 7.77 7 7 -4 9.17 1.51 7 7 -4 11.96 1.44 -7 7 4 11.74 1.60 7 7 -4 12.78 1.54 7 7 -3 -0.23 0.56 7 7 -3 -0.13 0.87 7 7 -3 0.24 0.49 -7 7 3 0.36 0.89 -7 7 3 -0.11 0.47 7 7 -2 74.15 4.39 7 7 -2 71.62 4.14 7 7 -2 76.64 4.31 -7 7 2 70.01 4.35 -7 7 2 65.82 4.04 7 7 -1 286.68 11.97 7 7 -1 250.63 11.51 -7 7 1 255.57 11.46 -7 7 1 255.48 11.48 -7 7 1 249.56 11.56 -7 7 0 70.07 4.10 7 7 0 72.52 4.13 7 7 0 67.48 3.95 -7 7 0 66.61 3.98 -7 7 0 72.29 4.05 7 7 0 73.44 4.27 7 7 1 23.45 1.97 -7 7 -1 22.13 1.95 7 7 1 18.29 1.82 7 7 1 24.51 1.91 -7 7 -1 22.56 1.92 -7 7 -1 21.37 1.93 7 7 1 24.12 2.10 7 7 2 8.22 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17 40.75 3.38 -10 -2 17 37.13 5.77 -10 2 17 47.26 6.33 10 2 -17 42.25 3.11 10 2 -17 41.87 3.39 10 2 -17 39.86 6.53 -10 -2 17 43.79 3.37 -10 2 17 40.69 3.23 10 2 -17 44.67 3.39 10 -2 -17 42.12 3.27 10 -2 -17 39.39 3.02 10 2 -17 45.98 3.44 10 2 -17 40.76 3.26 10 2 -16 7.37 1.25 10 2 -16 6.22 1.08 -10 2 16 4.48 1.13 10 2 -16 2.26 2.86 -10 -2 16 5.86 1.25 10 -2 -16 7.04 1.13 10 2 -16 5.76 1.14 -10 -2 16 11.51 2.98 -10 2 16 5.09 2.08 -10 -2 16 6.32 1.27 -10 2 16 6.15 1.22 10 -2 -16 5.34 1.08 10 2 -16 8.16 1.28 -10 2 15 123.17 6.49 -10 -2 15 116.33 6.49 10 2 -15 120.86 6.33 -10 2 15 131.50 10.10 10 2 -15 115.73 9.79 10 -2 -15 119.13 9.88 -10 -2 15 119.46 9.85 10 2 -15 123.94 11.29 -10 -2 15 119.99 6.29 -10 2 15 111.86 6.21 10 2 -15 121.39 6.41 -10 2 15 111.88 6.18 10 2 -15 109.12 6.01 10 2 -15 119.18 6.24 10 -2 -15 116.84 6.20 10 2 -15 105.97 6.22 -10 2 14 830.66 38.17 10 2 -14 899.83 42.84 10 -2 -14 899.32 42.72 -10 2 14 944.02 42.87 -10 -2 14 956.96 43.11 10 2 -14 911.35 38.12 10 2 -14 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7.83 1.36 10 4 -10 7.48 1.21 10 4 -10 11.73 2.62 10 4 -10 7.48 1.35 -10 4 10 9.09 1.27 -10 4 9 27.75 2.63 10 4 -9 26.85 2.49 10 4 -9 32.25 2.71 10 4 -9 24.55 2.47 10 4 -9 25.31 2.41 -10 4 9 24.49 2.12 10 4 -9 24.93 2.28 -10 4 9 29.54 2.86 10 4 -9 26.08 2.41 10 4 -9 28.01 2.57 10 4 -9 26.95 2.49 -10 4 9 23.34 2.10 10 4 -9 26.20 3.94 10 4 -9 25.53 2.29 10 4 -8 166.94 8.20 -10 4 8 170.59 8.53 -10 4 8 124.26 7.72 10 4 -8 165.88 8.04 -10 4 8 153.97 8.30 10 4 -8 157.18 7.85 10 4 -8 158.13 7.93 10 4 -8 142.54 10.63 -10 4 8 156.75 8.20 10 4 -8 163.34 8.02 10 4 -8 154.12 12.00 -10 4 8 155.14 7.60 10 4 -8 155.37 7.79 -10 4 8 155.71 8.08 10 4 -8 181.41 8.25 -10 4 8 148.86 7.78 -10 4 8 142.72 7.55 10 4 -7 17.34 3.26 10 4 -7 20.05 2.03 -10 4 7 22.28 2.22 10 4 -7 20.60 2.03 10 4 -7 19.29 1.98 -10 4 7 14.77 1.71 -10 4 7 18.72 1.94 -10 4 7 18.43 2.23 -10 4 7 21.86 2.10 10 4 -7 19.28 1.91 -10 4 7 18.46 1.79 10 4 -7 17.43 1.88 10 4 -7 21.19 4.08 -10 4 7 14.63 1.81 10 4 -7 18.92 1.94 -10 4 7 14.09 2.13 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33.50 2.75 10 4 -4 30.69 2.95 -10 4 4 31.81 2.81 10 4 -4 32.49 5.10 10 4 -4 36.65 2.92 10 4 -3 102.15 5.64 -10 4 3 68.49 4.75 -10 4 3 85.02 5.20 -10 4 3 83.50 5.10 -10 4 3 94.89 4.99 -10 4 3 91.26 5.18 10 4 -3 83.53 4.73 -10 4 3 83.55 5.39 -10 4 3 87.39 5.39 10 4 -3 84.25 8.42 -10 4 3 97.47 5.24 -10 4 3 93.95 5.49 10 4 -3 92.16 5.03 10 4 -3 95.50 8.18 -10 4 3 80.34 5.07 10 4 -3 86.99 5.19 -10 4 2 394.12 17.18 -10 4 2 383.79 17.36 -10 4 2 385.62 17.21 -10 4 2 403.05 17.14 -10 4 2 412.28 16.97 -10 4 2 384.09 17.48 -10 4 2 393.69 17.54 10 4 -2 443.85 23.26 -10 4 2 399.38 17.25 10 4 -2 435.27 16.92 -10 4 2 369.94 17.05 -10 4 2 378.73 17.37 10 4 -2 380.78 16.87 10 4 -2 395.29 17.31 10 4 -2 377.31 21.46 10 4 -1 18.02 3.56 -10 4 1 18.53 2.04 -10 4 1 17.14 2.16 10 4 -1 16.51 1.75 -10 4 1 20.35 2.02 -10 4 1 15.72 1.81 -10 4 1 18.87 2.28 -10 4 1 18.90 2.27 -10 4 1 19.50 2.20 -10 4 1 16.36 1.92 10 4 -1 16.37 1.66 -10 4 1 18.12 2.01 10 4 -1 15.85 1.91 10 4 -1 20.32 4.07 10 4 -1 17.51 2.02 10 4 -1 13.91 1.99 -10 4 1 17.17 1.85 10 4 0 0.66 0.99 10 4 0 0.93 0.68 10 4 0 1.38 0.61 -10 4 0 0.49 0.58 -10 4 0 1.51 1.05 10 4 0 0.75 0.75 -10 4 0 1.36 0.60 10 4 0 1.15 1.05 10 4 0 3.87 0.95 -10 4 0 2.10 0.87 -10 4 0 0.53 0.83 -10 4 0 -0.19 0.76 -10 4 0 2.77 0.87 -10 4 0 1.43 0.77 -10 4 0 1.49 0.64 -10 4 0 0.91 0.95 -10 4 0 -1.11 1.26 10 4 1 79.90 5.01 10 4 1 83.30 4.96 -10 4 -1 81.03 4.59 -10 4 -1 71.67 4.57 -10 4 -1 79.60 5.14 -10 4 -1 78.78 5.05 10 4 1 81.38 4.65 10 4 1 80.55 4.97 -10 4 -1 88.64 5.37 -10 4 -1 79.76 5.33 -10 4 -1 82.13 5.22 -10 4 -1 78.88 5.03 -10 4 -1 81.06 4.97 -10 4 -1 78.46 4.68 -10 4 -1 66.16 4.73 -10 4 -1 86.57 5.18 10 4 2 74.42 5.10 -10 4 -2 79.70 4.71 -10 4 -2 76.53 4.81 -10 4 -2 79.18 4.69 -10 4 -2 82.45 5.30 10 4 2 82.35 4.72 10 4 2 74.54 5.00 -10 4 -2 82.82 4.77 -10 4 -2 75.30 4.97 -10 4 -2 80.23 5.31 -10 4 -2 89.76 5.61 10 4 2 81.07 9.09 -10 4 -2 81.58 5.17 -10 4 -2 88.80 5.31 -10 4 -2 76.15 5.06 -10 4 -2 81.15 5.06 10 4 2 88.71 5.23 -10 4 -2 84.68 4.75 10 4 3 5.37 1.19 10 4 3 5.31 2.66 -10 4 -3 5.10 1.02 10 4 3 5.51 1.30 10 4 3 5.61 1.06 -10 4 -3 4.34 1.43 -10 4 -3 6.45 1.22 -10 4 -3 5.98 1.12 -10 4 -3 8.72 1.31 10 4 3 5.25 1.22 -10 4 -3 5.36 1.31 -10 4 -3 4.61 1.39 -10 4 -3 7.41 1.35 -10 4 -3 6.35 1.41 -10 4 -3 6.87 1.36 -10 4 -3 2.95 1.42 -10 4 -3 8.45 1.45 10 4 4 132.95 6.76 10 4 4 111.23 6.71 -10 4 -4 101.46 6.57 -10 4 -4 119.43 7.04 -10 4 -4 118.61 7.19 10 4 4 123.94 11.82 -10 4 -4 128.21 7.02 -10 4 -4 119.51 6.97 10 4 4 117.34 6.28 -10 4 -4 112.53 6.42 -10 4 -4 124.65 6.69 -10 4 -4 123.70 6.57 -10 4 -4 110.15 6.67 -10 4 -4 128.30 6.86 -10 4 -4 124.80 6.52 10 4 5 4.88 2.44 -10 4 -5 8.29 1.36 10 4 5 9.26 1.28 -10 4 -5 6.95 1.44 10 4 5 9.17 1.54 -10 4 -5 8.04 1.62 -10 4 -5 8.27 1.66 -10 4 -5 8.88 1.46 -10 4 -5 7.36 1.44 -10 4 -5 9.12 1.45 -10 4 -5 7.58 1.34 -10 4 -5 10.49 1.55 -10 4 -5 7.45 1.49 -10 4 -5 8.28 1.52 -10 4 -6 155.99 8.23 -10 4 -6 157.56 8.44 -10 4 -6 139.88 8.29 -10 4 -6 150.95 8.18 10 4 6 151.72 7.40 10 4 6 142.75 7.97 -10 4 -6 153.19 7.88 -10 4 -6 147.52 7.89 -10 4 -6 154.33 7.89 -10 4 -6 147.35 7.87 -10 4 -6 144.14 7.77 -10 4 -6 146.95 7.71 -10 4 -7 84.31 5.41 -10 4 -7 86.43 5.64 -10 4 -7 84.71 5.70 10 4 7 53.53 8.21 -10 4 -7 96.32 5.60 10 4 7 87.89 4.71 -10 4 -7 83.39 5.16 10 4 7 81.90 5.29 -10 4 -7 60.23 4.66 -10 4 -7 83.24 5.02 -10 4 -7 94.24 5.26 -10 4 -8 53.51 3.61 -10 4 -8 52.46 3.55 -10 4 -8 53.68 4.07 -10 4 -8 58.89 4.04 -10 4 -8 49.99 3.73 -10 4 -8 54.12 4.15 -10 4 -8 44.02 3.96 10 4 8 60.05 4.01 -10 4 -8 51.43 3.95 -10 4 -8 38.88 3.38 -10 4 -9 10.87 1.80 -10 4 -9 10.25 1.57 -10 4 -9 9.22 1.51 -10 4 -9 10.11 1.75 -10 4 -9 8.83 1.62 -10 4 -9 10.48 1.70 10 4 9 9.44 1.56 -10 4 -10 15.88 1.96 -10 4 -10 13.66 1.76 -10 4 -10 14.33 1.76 10 4 10 9.53 1.50 -10 4 -10 11.45 1.76 -10 4 -10 13.48 1.93 -10 4 -10 12.62 1.85 10 4 10 12.29 1.52 10 4 11 6.75 1.16 -10 4 -11 6.51 1.27 -10 4 -11 5.32 1.28 -10 4 -11 7.67 1.28 -10 4 -11 6.31 1.30 -10 4 -11 8.13 1.38 10 4 11 5.79 0.99 -10 4 -11 7.36 1.23 -10 4 -12 31.11 2.54 -10 4 -12 30.26 2.53 10 4 12 29.08 2.25 -10 4 -12 33.45 2.59 -10 4 -12 34.10 2.48 -10 -4 -12 29.30 2.30 10 4 12 27.42 1.98 -10 4 -13 0.64 0.46 -10 4 -13 0.32 0.46 -10 4 -13 0.10 0.58 -10 4 -13 -0.29 0.59 -10 -4 -13 0.16 0.41 -10 4 -14 37.78 2.33 -10 4 -14 40.65 2.31 -10 -4 -14 39.71 2.06 10 6 -18 9.57 0.94 -10 6 18 10.80 1.07 -10 6 17 12.31 1.16 10 6 -17 11.29 1.10 10 6 -17 15.69 1.35 10 6 -17 13.63 1.24 -10 6 17 15.63 1.46 10 6 -16 11.00 1.22 10 6 -16 11.07 1.30 -10 6 16 12.43 1.36 -10 6 16 11.08 1.31 10 6 -16 10.93 1.24 -10 6 16 9.59 1.35 -10 6 15 53.80 3.41 -10 6 15 45.21 3.36 -10 6 15 49.63 3.31 10 6 -15 52.56 3.30 10 6 -15 55.87 3.34 10 6 -15 53.30 3.34 -10 6 14 230.19 10.36 10 6 -14 215.91 10.43 -10 6 14 197.09 10.30 -10 6 14 233.29 10.34 10 6 -14 224.37 10.23 10 6 -14 215.11 10.17 -10 6 13 0.14 0.52 -10 6 13 0.59 0.89 10 6 -13 0.43 0.70 10 6 -13 0.13 0.65 10 6 -13 0.93 0.58 10 6 -13 1.06 0.82 -10 6 13 0.53 0.94 10 6 -13 0.65 0.43 -10 6 12 7.79 1.56 10 6 -12 6.75 1.35 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24.14 2.52 11 3 13 4.91 0.81 -11 3 -13 8.33 1.24 -11 3 -13 5.30 0.88 -11 3 -13 5.37 1.06 -11 3 -13 5.55 1.15 -11 -3 -13 4.80 0.96 -11 3 -13 6.22 1.24 -11 3 -13 6.57 1.09 -11 3 -14 3.92 0.81 -11 3 -14 5.26 0.92 -11 -3 -14 3.98 0.79 -11 3 -14 5.36 0.89 -11 3 -14 3.47 0.87 -11 3 -14 2.36 0.66 -11 3 -15 9.94 1.18 -11 3 -15 11.55 1.14 11 5 -22 43.05 2.24 -11 5 22 43.28 2.35 11 5 -21 98.09 4.66 -11 5 21 102.92 4.79 -11 5 21 100.88 5.00 11 5 -21 109.22 4.99 -11 -5 21 105.41 5.02 -11 5 21 110.69 5.21 -11 5 20 8.36 1.14 11 5 -20 6.15 0.86 -11 5 20 6.81 1.16 11 5 -20 6.25 0.94 -11 5 20 7.24 1.05 11 5 -19 37.85 2.57 11 5 -19 30.23 2.11 -11 5 19 40.58 2.76 -11 5 19 34.62 2.66 11 5 -19 36.35 2.45 11 5 -19 34.79 2.50 11 5 -18 0.12 0.56 11 5 -18 -0.23 0.49 -11 5 18 0.13 0.81 11 5 -18 0.10 0.51 -11 5 18 0.28 0.58 11 5 -18 0.12 0.50 11 5 -17 185.82 8.74 11 5 -17 169.55 8.38 11 5 -17 156.04 8.38 11 5 -17 191.92 8.65 11 5 -17 163.85 8.60 -11 5 17 177.33 8.80 -11 5 16 8.89 1.73 11 5 -16 10.00 1.46 11 5 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32.63 2.15 11 7 -11 35.35 2.20 11 7 -10 0.06 0.29 -11 7 10 0.33 0.63 -11 7 10 0.38 0.61 11 7 -10 0.54 0.56 11 7 -10 0.65 0.53 11 7 -10 0.26 0.43 11 7 -9 16.90 1.52 -11 7 9 17.28 1.68 11 7 -9 17.42 1.46 11 7 -9 15.05 1.48 11 7 -9 15.53 1.58 -11 7 9 18.19 1.76 11 7 -9 17.38 1.58 11 7 -8 10.40 1.19 11 7 -8 12.96 1.38 -11 7 8 13.12 1.52 11 7 -8 11.61 1.26 11 7 -8 10.66 1.33 -11 7 8 13.91 1.55 11 7 -8 11.86 1.26 11 7 -7 0.20 0.44 11 7 -7 0.93 0.60 11 7 -7 0.09 0.40 -11 7 7 0.63 0.75 11 7 -6 3.99 0.97 11 7 -6 5.23 0.88 -11 7 6 4.21 1.11 11 7 -5 125.25 5.98 -11 7 5 116.76 5.99 11 7 -5 106.81 5.72 11 7 -4 -0.42 0.75 11 7 -4 0.60 0.47 -11 7 4 1.21 0.91 11 7 -3 31.51 2.35 11 7 -3 32.49 2.34 11 7 -2 9.07 1.15 11 7 -2 10.83 1.23 11 7 -2 10.08 1.25 11 7 -1 6.76 1.03 11 7 -1 9.03 1.06 11 7 -1 8.23 1.05 11 7 -1 9.91 1.16 11 7 0 72.77 3.96 11 7 0 82.26 4.13 11 7 0 74.48 3.97 11 7 1 252.90 10.26 11 7 1 224.22 10.09 11 7 1 229.14 10.08 11 7 1 230.66 10.15 11 7 2 43.89 2.47 11 7 2 44.40 2.43 11 7 2 38.74 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0.97 0.41 36 2 -13 0.55 0.35 -36 2 12 190.95 8.51 -36 2 12 207.95 8.87 36 2 -12 207.32 8.60 36 2 -12 196.38 8.50 -36 -2 12 187.10 8.96 36 2 -11 0.27 0.30 -36 -2 11 0.40 0.35 -36 2 11 0.05 0.26 -36 2 11 0.27 0.32 -36 -2 10 17.77 1.39 36 2 -10 20.37 1.30 37 1 -24 0.12 0.20 37 1 -23 6.18 0.69 37 -1 -23 7.93 0.76 -37 -1 23 8.88 0.93 37 1 -23 8.53 0.82 37 1 -22 55.33 2.92 37 1 -22 53.49 2.83 37 -1 -22 55.16 2.87 -37 -1 22 54.61 3.09 37 1 -22 57.19 2.82 37 1 -21 26.19 1.79 37 1 -21 25.90 1.74 37 -1 -21 30.48 1.83 -37 -1 21 27.07 1.97 37 1 -20 3.06 0.60 37 -1 -20 3.46 0.65 -37 -1 20 3.97 0.80 37 -1 -20 2.98 0.47 37 1 -20 3.92 0.66 -37 1 20 3.01 0.51 37 1 -19 4.65 0.73 -37 -1 19 6.08 1.00 -37 1 19 4.78 0.74 37 1 -19 5.24 0.79 37 -1 -19 4.99 0.61 37 1 -18 30.82 2.02 37 -1 -18 28.06 1.77 -37 1 18 28.70 2.06 -37 -1 18 30.74 2.36 37 -1 -17 41.29 2.29 37 1 -17 43.43 2.55 -37 1 17 46.26 2.71 37 -1 -16 76.38 3.96 37 1 -16 88.58 4.29 -37 1 16 95.72 4.56 -37 -1 16 80.54 4.17 37 -1 -15 97.42 4.67 37 1 -15 104.47 4.99 -37 1 15 114.27 5.31 -37 -1 15 98.35 4.99 -37 -1 15 104.06 5.41 37 -1 -14 16.60 1.24 -37 -1 14 17.63 1.67 -37 1 13 16.36 1.47 37 1 -13 15.11 1.18 -37 -1 13 17.11 1.52 37 -1 -13 13.18 1.03 37 1 -12 6.02 0.68 37 1 -11 101.44 4.74 -37 1 11 116.12 5.14 38 0 -22 27.01 1.56 38 0 -21 -0.10 0.25 38 0 -20 2.87 0.58 38 0 -20 2.98 0.52 38 0 -19 -0.61 0.57 38 0 -19 0.06 0.30 -38 0 18 5.94 0.70 38 0 -18 7.59 0.83 38 0 -17 -0.23 0.44 -38 0 17 -0.09 0.35 -38 0 17 0.13 0.27 -38 0 16 143.91 6.66 38 0 -16 145.87 6.32 -38 0 16 135.41 6.43 38 0 -15 0.11 0.30 -38 0 15 0.14 0.35 38 0 -14 18.97 1.29 -38 0 14 17.03 1.41 38 0 -13 -0.13 0.23 -38 0 13 0.59 0.38 -38 0 12 105.32 4.89 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 11405 _shelx_res_file ; TITL rev-(II) in C2/c shelx.res created by SHELXL-2018/3 at 14:51:14 on 31-May-2023 CELL 1.54184 30.9062 6.27248 23.3475 90.000 127.223 90.000 ZERR 8.00 0.0006 0.00005 0.0004 0.000 0.003 0.000 LATT 7 SYMM -X, +Y, 0.5-Z SFAC C H Cl N UNIT 152 160 16 16 TEMP -173.0 SIZE 0.14 0.17 0.19 FMAP 2 PLAN 3 L.S. 13 BOND $H ACTA CONF MPLA N1 N2 C1 C2 C3 C13 CL1 CL2 MPLA C3 C4 C5 C6 C7 C8 MPLA N1 N2 C1 C2 C3 C13 CL1 CL2 MPLA C13 C14 C15 C16 C17 C18 WGHT 0.047000 2.800000 EXTI 0.000171 FVAR 0.25331 CL1 3 0.489980 0.035521 0.417489 11.00000 0.02633 0.02606 = 0.02459 0.00613 0.01716 0.00732 CL2 3 0.463629 0.259415 0.292456 11.00000 0.02460 0.03214 = 0.02356 0.00397 0.01819 0.00413 N1 4 0.391008 0.518443 0.303695 11.00000 0.02157 0.02192 = 0.02077 0.00114 0.01385 0.00170 N2 4 0.350389 0.595791 0.296735 11.00000 0.02251 0.02414 = 0.02287 0.00210 0.01525 0.00142 C1 1 0.418050 0.359146 0.357848 11.00000 0.02096 0.02069 = 0.01971 0.00076 0.01292 -0.00094 C2 1 0.452763 0.235402 0.356366 11.00000 0.02068 0.02408 = 0.01921 0.00224 0.01290 0.00064 C3 1 0.409205 0.342098 0.413604 11.00000 0.01924 0.02106 = 0.01942 0.00176 0.01232 0.00206 C4 1 0.422536 0.515453 0.459073 11.00000 0.02684 0.02021 = 0.02418 -0.00086 0.01702 -0.00337 AFIX 43 H4 2 0.438159 0.639440 0.455003 11.00000 -1.20000 AFIX 0 C5 1 0.413156 0.508230 0.510228 11.00000 0.02564 0.02009 = 0.02289 -0.00295 0.01603 -0.00304 AFIX 43 H5 2 0.422523 0.627803 0.540667 11.00000 -1.20000 AFIX 0 C6 1 0.390284 0.329161 0.517805 11.00000 0.01784 0.02096 = 0.01912 0.00140 0.01152 0.00232 C7 1 0.377758 0.155987 0.472360 11.00000 0.02456 0.01839 = 0.02534 -0.00050 0.01772 -0.00191 AFIX 43 H7 2 0.362819 0.030753 0.477002 11.00000 -1.20000 AFIX 0 C8 1 0.386570 0.162081 0.420566 11.00000 0.02361 0.01898 = 0.02267 -0.00164 0.01527 -0.00005 AFIX 43 H8 2 0.377088 0.042930 0.389929 11.00000 -1.20000 AFIX 0 C9 1 0.380147 0.314469 0.574428 11.00000 0.02232 0.02250 = 0.02127 -0.00074 0.01543 -0.00068 C10 1 0.386074 0.530023 0.609230 11.00000 0.03614 0.02754 = 0.03123 -0.00638 0.02553 -0.00343 AFIX 137 H10A 2 0.423263 0.582766 0.634072 11.00000 -1.50000 H10B 2 0.378300 0.513209 0.643923 11.00000 -1.50000 H10C 2 0.360454 0.632136 0.571982 11.00000 -1.50000 AFIX 0 C11 1 0.322317 0.233308 0.539540 11.00000 0.02778 0.03857 = 0.03030 -0.00781 0.02183 -0.00811 AFIX 137 H11A 2 0.296101 0.325794 0.499032 11.00000 -1.50000 H11B 2 0.315190 0.234963 0.575128 11.00000 -1.50000 H11C 2 0.318734 0.087345 0.522185 11.00000 -1.50000 AFIX 0 C12 1 0.421914 0.159889 0.633585 11.00000 0.03608 0.03814 = 0.03082 0.01032 0.02578 0.01105 AFIX 137 H12A 2 0.417802 0.019311 0.612496 11.00000 -1.50000 H12B 2 0.415934 0.147896 0.670170 11.00000 -1.50000 H12C 2 0.458667 0.213787 0.655851 11.00000 -1.50000 AFIX 0 C13 1 0.325271 0.765163 0.246175 11.00000 0.02247 0.02081 = 0.01881 0.00019 0.01376 0.00181 C14 1 0.353277 0.892976 0.229659 11.00000 0.02082 0.02367 = 0.02449 0.00084 0.01505 0.00147 AFIX 43 H14 2 0.390374 0.865296 0.250923 11.00000 -1.20000 AFIX 0 C15 1 0.326457 1.060634 0.181951 11.00000 0.02661 0.02374 = 0.02868 0.00364 0.01849 0.00096 AFIX 43 H15 2 0.345643 1.148864 0.171144 11.00000 -1.20000 AFIX 0 C16 1 0.271863 1.102553 0.149457 11.00000 0.02745 0.02182 = 0.02297 0.00023 0.01434 0.00358 C17 1 0.244357 0.973627 0.166299 11.00000 0.02165 0.02896 = 0.02838 0.00156 0.01511 0.00483 AFIX 43 H17 2 0.206996 0.999041 0.144008 11.00000 -1.20000 AFIX 0 C18 1 0.271085 0.807811 0.215500 11.00000 0.02430 0.02993 = 0.02928 0.00261 0.01894 0.00162 AFIX 43 H18 2 0.252413 0.723936 0.228125 11.00000 -1.20000 AFIX 0 C19 1 0.243354 1.285985 0.097552 11.00000 0.03274 0.03048 = 0.03832 0.01114 0.01801 0.01018 AFIX 137 H19A 2 0.204956 1.250175 0.061231 11.00000 -1.50000 H19B 2 0.260343 1.313112 0.073900 11.00000 -1.50000 H19C 2 0.246248 1.413799 0.123816 11.00000 -1.50000 AFIX 0 HKLF 4 REM rev-(II) in C2/c REM wR2 = 0.0903, GooF = S = 1.097, Restrained GooF = 1.097 for all data REM R1 = 0.0325 for 3643 Fo > 4sig(Fo) and 0.0335 for all 3805 data REM 213 parameters refined using 0 restraints END WGHT 0.0470 2.7775 REM Highest difference peak 0.287, deepest hole -0.301, 1-sigma level 0.050 Q1 1 0.4276 0.2590 0.3492 11.00000 0.05 0.29 Q2 1 0.4007 0.2547 0.4210 11.00000 0.05 0.28 Q3 1 0.4189 0.4221 0.4376 11.00000 0.05 0.28 ; _shelx_res_checksum 72548 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cl Cl1 0.48998(2) 0.03552(5) 0.41749(2) 0.02454(11) Uani d 1 . . Cl Cl2 0.46363(2) 0.25942(5) 0.29246(2) 0.02446(11) Uani d 1 . . N N1 0.39101(4) 0.51844(18) 0.30369(6) 0.0208(2) Uani d 1 . . N N2 0.35039(5) 0.59579(18) 0.29674(6) 0.0222(2) Uani d 1 . . C C1 0.41805(5) 0.3591(2) 0.35785(7) 0.0201(3) Uani d 1 . . C C2 0.45276(5) 0.2354(2) 0.35637(7) 0.0208(3) Uani d 1 . . C C3 0.40920(5) 0.3421(2) 0.41360(7) 0.0195(3) Uani d 1 . . C C4 0.42254(6) 0.5155(2) 0.45907(7) 0.0227(3) Uani d 1 . . H H4 0.438159 0.639440 0.455003 0.027 Uiso calc 1 . . C C5 0.41316(6) 0.5082(2) 0.51023(7) 0.0220(3) Uani d 1 . . H H5 0.422523 0.627803 0.540667 0.026 Uiso calc 1 . . C C6 0.39028(5) 0.3292(2) 0.51781(7) 0.0191(3) Uani d 1 . . C C7 0.37776(5) 0.1560(2) 0.47236(7) 0.0211(3) Uani d 1 . . H H7 0.362819 0.030753 0.477002 0.025 Uiso calc 1 . . C C8 0.38657(5) 0.1621(2) 0.42057(7) 0.0209(3) Uani d 1 . . H H8 0.377088 0.042930 0.389929 0.025 Uiso calc 1 . . C C9 0.38015(5) 0.3145(2) 0.57443(7) 0.0206(3) Uani d 1 . . C C10 0.38607(6) 0.5300(2) 0.60923(8) 0.0284(3) Uani d 1 . . H H10A 0.423263 0.582766 0.634072 0.043 Uiso calc 1 . . H H10B 0.378300 0.513209 0.643923 0.043 Uiso calc 1 . . H H10C 0.360454 0.632136 0.571982 0.043 Uiso calc 1 . . C C11 0.32232(6) 0.2333(3) 0.53954(8) 0.0295(3) Uani d 1 . . H H11A 0.296101 0.325794 0.499032 0.044 Uiso calc 1 . . H H11B 0.315190 0.234963 0.575128 0.044 Uiso calc 1 . . H H11C 0.318734 0.087345 0.522185 0.044 Uiso calc 1 . . C C12 0.42191(6) 0.1599(3) 0.63358(8) 0.0315(3) Uani d 1 . . H H12A 0.417802 0.019311 0.612496 0.047 Uiso calc 1 . . H H12B 0.415934 0.147896 0.670170 0.047 Uiso calc 1 . . H H12C 0.458667 0.213787 0.655851 0.047 Uiso calc 1 . . C C13 0.32527(5) 0.7652(2) 0.24618(7) 0.0199(3) Uani d 1 . . C C14 0.35328(5) 0.8930(2) 0.22966(7) 0.0221(3) Uani d 1 . . H H14 0.390374 0.865296 0.250923 0.027 Uiso calc 1 . . C C15 0.32646(6) 1.0606(2) 0.18195(8) 0.0252(3) Uani d 1 . . H H15 0.345643 1.148864 0.171144 0.030 Uiso calc 1 . . C C16 0.27186(6) 1.1026(2) 0.14946(7) 0.0247(3) Uani d 1 . . C C17 0.24436(6) 0.9736(2) 0.16630(8) 0.0263(3) Uani d 1 . . H H17 0.206996 0.999041 0.144008 0.032 Uiso calc 1 . . C C18 0.27109(6) 0.8078(2) 0.21550(8) 0.0261(3) Uani d 1 . . H H18 0.252413 0.723936 0.228125 0.031 Uiso calc 1 . . C C19 0.24335(7) 1.2860(3) 0.09755(9) 0.0361(4) Uani d 1 . . H H19A 0.204956 1.250175 0.061231 0.054 Uiso calc 1 . . H H19B 0.260343 1.313112 0.073900 0.054 Uiso calc 1 . . H H19C 0.246248 1.413799 0.123816 0.054 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 Cl1 0.02633(18) 0.02606(18) 0.02459(17) 0.00732(11) 0.01716(14) 0.00613(11) Cl2 0.02460(18) 0.03214(19) 0.02356(17) 0.00413(12) 0.01819(15) 0.00397(11) N1 0.0216(5) 0.0219(5) 0.0208(5) 0.0017(4) 0.0139(4) 0.0011(4) N2 0.0225(5) 0.0241(5) 0.0229(5) 0.0014(4) 0.0153(5) 0.0021(4) C1 0.0210(6) 0.0207(6) 0.0197(6) -0.0009(5) 0.0129(5) 0.0008(5) C2 0.0207(6) 0.0241(6) 0.0192(6) 0.0006(5) 0.0129(5) 0.0022(5) C3 0.0192(6) 0.0211(6) 0.0194(6) 0.0021(5) 0.0123(5) 0.0018(5) C4 0.0268(7) 0.0202(6) 0.0242(6) -0.0034(5) 0.0170(6) -0.0009(5) C5 0.0256(6) 0.0201(6) 0.0229(6) -0.0030(5) 0.0160(5) -0.0029(5) C6 0.0178(6) 0.0210(6) 0.0191(6) 0.0023(5) 0.0115(5) 0.0014(5) C7 0.0246(6) 0.0184(6) 0.0253(6) -0.0019(5) 0.0177(5) -0.0005(5) C8 0.0236(6) 0.0190(6) 0.0227(6) -0.0001(5) 0.0153(5) -0.0016(5) C9 0.0223(6) 0.0225(6) 0.0213(6) -0.0007(5) 0.0154(5) -0.0007(5) C10 0.0361(8) 0.0275(7) 0.0312(7) -0.0034(6) 0.0255(7) -0.0064(6) C11 0.0278(7) 0.0386(8) 0.0303(7) -0.0081(6) 0.0218(6) -0.0078(6) C12 0.0361(8) 0.0381(8) 0.0308(7) 0.0110(6) 0.0258(7) 0.0103(6) C13 0.0225(6) 0.0208(6) 0.0188(6) 0.0018(5) 0.0138(5) 0.0002(5) C14 0.0208(6) 0.0237(6) 0.0245(6) 0.0015(5) 0.0151(5) 0.0008(5) C15 0.0266(7) 0.0237(6) 0.0287(7) 0.0010(5) 0.0185(6) 0.0036(5) C16 0.0274(7) 0.0218(6) 0.0230(6) 0.0036(5) 0.0143(6) 0.0002(5) C17 0.0217(6) 0.0290(7) 0.0284(7) 0.0048(5) 0.0151(6) 0.0016(5) C18 0.0243(7) 0.0299(7) 0.0293(7) 0.0016(5) 0.0189(6) 0.0026(6) C19 0.0327(8) 0.0305(8) 0.0383(8) 0.0102(6) 0.0180(7) 0.0111(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 N2 N1 C1 . . 112.90(11) ? N1 N2 C13 . . 113.32(10) ? C2 C1 N1 . . 115.67(11) ? C2 C1 C3 . . 123.67(12) ? N1 C1 C3 . . 120.60(11) ? C1 C2 Cl1 . . 123.05(10) ? C1 C2 Cl2 . . 123.35(10) ? Cl1 C2 Cl2 . . 113.60(7) ? C8 C3 C4 . . 118.82(12) ? C8 C3 C1 . . 122.23(12) ? C4 C3 C1 . . 118.92(11) ? C5 C4 C3 . . 120.59(12) ? C5 C4 H4 . . 119.7 ? C3 C4 H4 . . 119.7 ? C4 C5 C6 . . 121.38(12) ? C4 C5 H5 . . 119.3 ? C6 C5 H5 . . 119.3 ? C5 C6 C7 . . 117.26(11) ? C5 C6 C9 . . 122.75(11) ? C7 C6 C9 . . 119.96(11) ? C8 C7 C6 . . 121.85(12) ? C8 C7 H7 . . 119.1 ? C6 C7 H7 . . 119.1 ? C3 C8 C7 . . 120.09(12) ? C3 C8 H8 . . 120.0 ? C7 C8 H8 . . 120.0 ? C10 C9 C6 . . 112.52(11) ? C10 C9 C11 . . 107.56(11) ? C6 C9 C11 . . 109.98(10) ? C10 C9 C12 . . 108.35(12) ? C6 C9 C12 . . 108.31(10) ? C11 C9 C12 . . 110.09(12) ? C9 C10 H10A . . 109.5 ? C9 C10 H10B . . 109.5 ? H10A C10 H10B . . 109.5 ? C9 C10 H10C . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? C9 C11 H11A . . 109.5 ? C9 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? C9 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? C9 C12 H12A . . 109.5 ? C9 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C9 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C18 C13 C14 . . 120.14(12) ? C18 C13 N2 . . 117.00(12) ? C14 C13 N2 . . 122.78(12) ? C15 C14 C13 . . 119.31(12) ? C15 C14 H14 . . 120.3 ? C13 C14 H14 . . 120.3 ? C14 C15 C16 . . 121.31(13) ? C14 C15 H15 . . 119.3 ? C16 C15 H15 . . 119.3 ? C17 C16 C15 . . 118.81(12) ? C17 C16 C19 . . 120.69(13) ? C15 C16 C19 . . 120.49(13) ? C18 C17 C16 . . 120.58(13) ? C18 C17 H17 . . 119.7 ? C16 C17 H17 . . 119.7 ? C17 C18 C13 . . 119.81(13) ? C17 C18 H18 . . 120.1 ? C13 C18 H18 . . 120.1 ? C16 C19 H19A . . 109.5 ? C16 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C16 C19 H19C . . 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 Cl1 C2 . 1.7163(13) ? Cl2 C2 . 1.7229(13) ? N1 N2 . 1.2613(16) ? N1 C1 . 1.4202(16) ? N2 C13 . 1.4199(17) ? C1 C2 . 1.3415(19) ? C1 C3 . 1.4871(17) ? C3 C8 . 1.3887(18) ? C3 C4 . 1.3964(18) ? C4 C5 . 1.3898(19) ? C4 H4 . 0.9500 ? C5 C6 . 1.3942(18) ? C5 H5 . 0.9500 ? C6 C7 . 1.3995(18) ? C6 C9 . 1.5348(17) ? C7 C8 . 1.3915(18) ? C7 H7 . 0.9500 ? C8 H8 . 0.9500 ? C9 C10 . 1.5303(18) ? C9 C11 . 1.5349(18) ? C9 C12 . 1.5353(19) ? C10 H10A . 0.9800 ? C10 H10B . 0.9800 ? C10 H10C . 0.9800 ? C11 H11A . 0.9800 ? C11 H11B . 0.9800 ? C11 H11C . 0.9800 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C13 C18 . 1.3921(19) ? C13 C14 . 1.3944(18) ? C14 C15 . 1.3844(19) ? C14 H14 . 0.9500 ? C15 C16 . 1.394(2) ? C15 H15 . 0.9500 ? C16 C17 . 1.391(2) ? C16 C19 . 1.5089(19) ? C17 C18 . 1.391(2) ? C17 H17 . 0.9500 ? C18 H18 . 0.9500 ? 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 C17 H17 Cg1 4_555 0.95 2.88 3.675(2) 142 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 C1 N1 N2 C13 . . . . 175.97(11) ? N2 N1 C1 C2 . . . . 164.44(12) ? N2 N1 C1 C3 . . . . -18.16(17) ? N1 C1 C2 Cl1 . . . . 179.34(9) ? C3 C1 C2 Cl1 . . . . 2.03(19) ? N1 C1 C2 Cl2 . . . . -1.51(18) ? C3 C1 C2 Cl2 . . . . -178.82(10) ? C2 C1 C3 C8 . . . . -65.16(18) ? N1 C1 C3 C8 . . . . 117.65(14) ? C2 C1 C3 C4 . . . . 116.87(15) ? N1 C1 C3 C4 . . . . -60.31(17) ? C8 C3 C4 C5 . . . . -0.2(2) ? C1 C3 C4 C5 . . . . 177.83(12) ? C3 C4 C5 C6 . . . . 0.0(2) ? C4 C5 C6 C7 . . . . 0.74(19) ? C4 C5 C6 C9 . . . . 179.07(12) ? C5 C6 C7 C8 . . . . -1.27(19) ? C9 C6 C7 C8 . . . . -179.65(12) ? C4 C3 C8 C7 . . . . -0.30(19) ? C1 C3 C8 C7 . . . . -178.27(12) ? C6 C7 C8 C3 . . . . 1.1(2) ? C5 C6 C9 C10 . . . . 12.41(17) ? C7 C6 C9 C10 . . . . -169.31(12) ? C5 C6 C9 C11 . . . . 132.31(13) ? C7 C6 C9 C11 . . . . -49.41(16) ? C5 C6 C9 C12 . . . . -107.35(14) ? C7 C6 C9 C12 . . . . 70.94(15) ? N1 N2 C13 C18 . . . . 157.20(12) ? N1 N2 C13 C14 . . . . -26.07(18) ? C18 C13 C14 C15 . . . . -0.7(2) ? N2 C13 C14 C15 . . . . -177.35(12) ? C13 C14 C15 C16 . . . . -0.8(2) ? C14 C15 C16 C17 . . . . 0.7(2) ? C14 C15 C16 C19 . . . . -179.95(14) ? C15 C16 C17 C18 . . . . 0.9(2) ? C19 C16 C17 C18 . . . . -178.43(14) ? C16 C17 C18 C13 . . . . -2.4(2) ? C14 C13 C18 C17 . . . . 2.3(2) ? N2 C13 C18 C17 . . . . 179.13(12) ? _cod_database_fobs_code 2022791