#------------------------------------------------------------------------------ #$Date: 2021-01-23 08:05:11 +0200 (Sat, 23 Jan 2021) $ #$Revision: 261169 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022323.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_2022323 loop_ _publ_author_name 'Santana, Carlos L.' 'Battle, Jessica D.' 'Unruh, Daniel K.' 'Groeneman, Ryan H.' _publ_section_title ; Honeycomb molecular network based upon a hydrate of 4,6-dichlororesorcinol and the photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane ; _journal_coeditor_code OV3144 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229621000590 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C24 H20 N4, C6 H4 Cl2 O2, H2 O' _chemical_formula_moiety 'C24 H20 N4, C6 H4 Cl2 O2, H2 O' _chemical_formula_sum 'C30 H26 Cl2 N4 O3' _chemical_formula_weight 561.45 _chemical_name_systematic 'rtct-1,2,3,4-Tetrakis(pyridin-4-yl)cyclobutane--4,6-dichlorobenzene-1,3-diol--water (1/1/1)' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3-ac4 (compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032) ; _cell_angle_alpha 90 _cell_angle_beta 103.6830(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.84130(10) _cell_length_b 8.99010(10) _cell_length_c 21.8680(2) _cell_measurement_reflns_used 33543 _cell_measurement_temperature 100.2(7) _cell_measurement_theta_max 77.5730 _cell_measurement_theta_min 3.2650 _cell_volume 2643.91(4) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.2(7) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0399 _diffrn_reflns_av_unetI/netI 0.0198 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 50633 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.608 _diffrn_reflns_theta_min 3.286 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.541 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2020) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.410 _exptl_crystal_description block _exptl_crystal_F_000 1168 _exptl_crystal_size_max 0.202 _exptl_crystal_size_mid 0.173 _exptl_crystal_size_min 0.122 _refine_diff_density_max 0.342 _refine_diff_density_min -0.235 _refine_ls_extinction_coef 0.00041(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018 (Sheldrick, 2015b) ; _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 358 _refine_ls_number_reflns 5515 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_gt 0.0296 _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^)+(0.0349P)^2^+1.0984P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0774 _refine_ls_wR_factor_ref 0.0783 _reflns_number_gt 5221 _reflns_number_total 5515 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ov3144sup1.cif _cod_data_source_block 4_6-diCl_res.rtct-TPCB.H2O _cod_database_code 2022323 _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_hkl_file ; 0 0 -2 0.88 0.19 0 0 -2 0.65 0.21 0 0 -3 0.05 0.15 0 0 -3 -0.07 0.20 0 0 -4 46.44 2.31 0 0 -4 44.83 2.49 0 0 -5 0.17 0.22 0 0 -5 0.22 0.30 0 0 -5 0.22 0.09 0 0 -6 10.60 1.24 0 0 -6 11.03 1.12 0 0 -6 11.33 0.58 0 0 -7 -0.13 0.32 0 0 -7 -0.16 0.34 0 0 -7 0.37 0.41 0 0 -8 4.33 0.86 0 0 -8 4.17 0.94 0 0 -8 4.43 0.84 0 0 -9 0.22 0.27 0 0 -9 0.44 0.62 0 0 -9 0.17 0.31 0 0 -9 -0.05 0.17 0 0 -10 19.31 1.64 0 0 -10 17.22 1.87 0 0 -10 19.39 2.24 0 0 -10 19.16 1.24 0 0 -11 -0.14 0.26 0 0 -11 -0.22 0.45 0 0 11 0.17 0.32 0 0 -11 0.07 0.19 0 0 -12 220.63 9.47 0 0 12 231.02 9.93 0 0 -12 215.29 10.30 0 0 -12 215.04 8.57 0 0 -13 0.17 0.28 0 0 -13 0.08 0.25 0 0 13 0.63 0.53 0 0 -14 10.55 1.05 0 0 -14 10.97 1.47 0 0 -14 10.05 1.00 0 0 -14 12.34 1.06 0 0 -14 10.98 1.03 0 0 -14 11.87 1.04 0 0 14 13.07 1.76 0 0 -15 -0.21 0.32 0 0 -15 -0.19 0.31 0 0 -15 0.18 0.27 0 0 -15 0.15 0.25 0 0 -15 -0.09 0.31 0 0 -15 0.09 0.27 0 0 15 -0.26 0.24 0 0 -15 0.17 0.28 0 0 -16 72.36 3.74 0 0 -16 69.80 3.55 0 0 -16 77.83 3.72 0 0 -16 70.84 3.47 0 0 -16 71.94 3.37 0 0 -16 74.44 3.64 0 0 -16 72.86 3.44 0 0 16 74.52 5.04 0 0 -17 -0.12 0.30 0 0 17 0.44 0.59 0 0 -17 -0.10 0.32 0 0 -17 0.09 0.24 0 0 -17 -0.08 0.24 0 0 -17 -0.11 0.32 0 0 -17 0.23 0.24 0 0 -17 0.11 0.29 0 0 17 -0.29 0.39 0 0 -18 159.33 6.84 0 0 -18 154.00 6.61 0 0 -18 149.46 6.65 0 0 18 147.85 8.37 0 0 -18 153.43 6.64 0 0 -18 152.28 6.44 0 0 18 154.57 9.74 0 0 19 -0.23 0.35 0 0 19 0.31 0.50 0 0 19 -0.49 0.46 0 0 -19 0.11 0.32 0 0 -19 0.09 0.24 0 0 -19 0.12 0.38 0 0 20 274.34 10.79 0 0 -20 272.95 10.86 0 0 20 265.97 14.44 0 0 -20 268.23 10.48 0 0 -20 265.81 10.75 0 0 21 0.22 0.38 0 0 -21 0.11 0.32 0 0 -21 0.24 0.23 0 0 -22 47.95 2.72 0 0 22 49.63 2.70 0 0 -22 44.53 2.56 0 0 -23 0.19 0.32 0 0 23 0.09 0.29 0 0 -23 -0.08 0.27 0 0 24 21.91 1.44 0 0 -24 20.14 1.41 0 0 -24 18.59 1.27 0 0 25 0.06 0.23 0 0 -25 0.06 0.23 0 0 -25 -0.05 0.16 0 0 -26 31.00 1.59 0 0 26 34.13 1.64 0 1 0 0.23 0.08 0 -1 0 0.09 0.07 0 1 -1 35.01 1.45 0 -1 -1 35.81 1.45 0 1 -1 36.36 1.68 0 1 -1 35.62 1.45 0 -1 -1 38.61 1.47 0 1 -1 35.03 1.50 0 -1 -2 73.48 3.00 0 1 -2 74.19 3.23 0 1 -2 73.73 3.01 0 1 -2 79.65 3.04 0 -1 -2 77.82 3.04 0 1 -2 77.82 3.04 0 -1 2 69.38 3.00 0 1 -2 74.97 3.30 0 -1 -3 214.92 7.90 0 1 -3 214.57 7.88 0 1 -3 212.58 7.86 0 1 -3 198.75 8.10 0 -1 -3 204.17 7.84 0 1 -3 212.66 8.17 0 -1 3 198.65 7.72 0 -1 -4 50.60 2.44 0 1 -4 51.53 2.45 0 1 -4 46.45 2.63 0 -1 -4 46.68 1.88 0 -1 -4 45.31 2.40 0 1 -5 9.28 1.08 0 1 -5 9.69 0.96 0 -1 -5 10.35 0.98 0 -1 -5 9.67 0.60 0 1 -5 11.00 1.03 0 -1 -5 10.45 1.00 0 1 -6 1.55 0.59 0 -1 -6 -0.10 0.26 0 1 -6 1.13 0.41 0 1 -6 1.17 0.49 0 -1 -6 0.97 0.38 0 -1 -6 1.02 0.22 0 1 -7 53.88 3.50 0 -1 -7 59.09 3.26 0 1 -7 58.65 3.24 0 1 -7 59.58 3.31 0 -1 -7 58.30 3.31 0 1 -7 55.35 3.46 0 -1 -7 54.06 2.50 0 1 -8 7.38 1.24 0 -1 -8 6.06 0.95 0 1 -8 5.06 1.04 0 1 -8 5.73 0.93 0 -1 -8 5.37 0.61 0 1 -9 0.11 0.17 0 1 -9 0.10 0.17 0 1 -9 0.17 0.19 0 1 -9 0.99 0.49 0 -1 -9 0.17 0.31 0 1 -9 0.22 0.42 0 -1 -9 0.22 0.22 0 1 -10 1.03 0.64 0 1 -10 2.28 0.72 0 -1 -10 0.57 0.44 0 1 -10 1.64 0.32 0 1 -10 1.44 0.34 0 1 -10 1.68 0.36 0 1 -10 1.13 0.33 0 1 -10 1.10 0.30 0 -1 -10 1.41 0.38 0 1 -11 162.64 8.74 0 1 11 167.31 7.38 0 1 -11 147.85 7.82 0 -1 -11 156.09 7.91 0 -1 11 168.43 7.81 0 -1 11 156.71 6.07 0 1 -11 166.54 6.49 0 1 -11 163.91 6.29 0 1 -11 166.60 6.35 0 1 -11 159.43 6.35 0 1 -11 160.29 6.46 0 1 -11 164.18 6.44 0 -1 -11 161.97 6.75 0 -1 12 10.94 0.76 0 -1 12 13.02 1.71 0 -1 -12 11.00 1.71 0 1 12 11.96 1.45 0 1 -12 8.57 1.77 0 1 -12 8.98 1.54 0 1 -12 12.06 1.03 0 1 -12 12.30 0.94 0 1 -12 11.59 0.95 0 1 -12 13.25 1.02 0 1 -12 11.81 1.01 0 1 -12 13.58 1.07 0 -1 -12 10.62 1.12 0 1 -12 13.98 1.84 0 1 13 6.31 1.10 0 -1 13 6.28 0.55 0 1 -13 5.54 1.53 0 -1 13 3.80 0.97 0 1 -13 6.75 0.77 0 1 -13 5.82 0.68 0 1 -13 6.39 0.79 0 1 -13 7.39 0.71 0 1 -13 7.02 0.75 0 1 -13 6.03 0.74 0 1 -13 4.96 1.06 0 -1 14 93.36 5.84 0 1 -14 95.58 6.96 0 1 14 98.05 5.48 0 1 -14 102.96 4.50 0 -1 -14 91.78 4.42 0 -1 -14 96.24 4.36 0 1 -14 97.60 4.37 0 1 -14 97.30 4.33 0 -1 -14 94.93 4.27 0 1 -14 96.46 4.16 0 1 -14 99.98 4.31 0 1 -14 98.06 4.24 0 1 -14 100.33 4.30 0 1 -14 96.41 4.29 0 -1 -14 92.68 4.26 0 -1 -14 94.46 4.33 0 1 -14 103.25 5.80 0 -1 -15 40.60 2.42 0 1 -15 41.72 2.41 0 1 15 36.93 3.10 0 -1 15 42.53 3.62 0 1 -15 33.42 4.01 0 1 -15 38.54 2.25 0 1 -15 40.85 2.33 0 -1 -15 38.22 2.22 0 -1 -15 36.79 2.26 0 -1 -15 37.87 2.12 0 1 -15 38.18 2.15 0 -1 -15 37.62 2.26 0 -1 -15 39.38 2.23 0 1 -15 39.78 2.24 0 1 -15 41.21 2.26 0 1 -15 34.69 3.18 0 -1 -16 70.41 3.64 0 1 -16 68.35 3.58 0 -1 16 74.18 5.19 0 1 16 69.73 4.61 0 -1 -16 68.77 3.51 0 1 -16 65.92 3.46 0 1 -16 67.14 3.43 0 -1 -16 70.16 3.44 0 -1 -16 69.25 3.41 0 -1 -16 68.16 3.47 0 -1 -16 72.38 3.33 0 1 -16 65.88 3.27 0 1 -16 65.53 3.37 0 1 -16 70.45 3.43 0 1 -16 67.83 4.73 0 1 -17 9.22 1.11 0 -1 -17 11.12 1.21 0 1 17 8.61 1.50 0 -1 17 9.16 1.77 0 -1 -17 9.14 1.08 0 -1 -17 7.68 0.96 0 1 -17 8.84 1.04 0 1 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-24 0.07 0.22 0 1 -24 0.05 0.16 0 1 24 0.22 0.27 0 -1 24 -0.15 0.29 0 -1 -24 0.15 0.26 0 -1 -25 1.22 0.31 0 -1 -25 1.17 0.30 0 -1 -25 1.02 0.31 0 1 25 1.28 0.32 0 -1 25 0.98 0.32 0 -1 -26 0.56 0.18 0 -1 -26 0.81 0.19 0 -1 -26 0.77 0.20 0 1 26 0.94 0.24 0 -1 26 0.92 0.26 0 2 0 1858.41 64.98 0 -2 0 1859.58 65.07 0 -2 1 460.75 17.36 0 2 -1 471.16 16.88 0 2 -1 491.00 17.37 0 -2 1 477.98 17.10 0 -2 2 259.35 10.18 0 2 -2 266.85 9.85 0 -2 2 279.72 10.12 0 2 -2 269.68 10.32 0 2 -3 433.51 16.45 0 -2 3 425.38 15.92 0 2 -3 429.27 15.74 0 -2 -3 430.93 15.68 0 -2 3 440.96 16.03 0 2 -3 441.64 15.71 0 2 -3 428.12 16.22 0 -2 4 1574.92 54.78 0 2 -4 1593.79 55.48 0 2 -4 1490.52 54.67 0 -2 -4 1567.80 54.68 0 2 -4 1534.77 55.28 0 -2 5 158.14 6.23 0 2 -5 158.30 6.95 0 -2 -5 150.60 6.28 0 2 -5 141.07 6.21 0 2 -5 148.44 6.74 0 -2 6 254.04 10.06 0 -2 -6 261.43 10.29 0 2 -6 265.32 10.93 0 2 -6 256.85 10.27 0 2 7 12.69 0.73 0 -2 7 14.57 1.23 0 2 -7 14.78 1.40 0 -2 -7 14.00 1.40 0 2 -7 16.37 1.76 0 2 -8 3.53 0.47 0 -2 8 3.95 0.65 0 2 -8 2.93 0.91 0 -2 8 4.30 0.87 0 2 -8 4.65 0.84 0 -2 -8 4.58 0.84 0 2 -8 4.17 0.51 0 2 -8 3.44 0.48 0 2 -8 3.92 0.50 0 2 -9 149.52 5.93 0 -2 -9 153.37 6.00 0 2 -9 156.30 7.85 0 -2 9 147.79 6.54 0 2 -9 150.06 5.98 0 2 -9 146.29 5.89 0 2 -9 151.97 7.13 0 2 -9 149.83 7.79 0 -2 9 153.38 7.22 0 2 9 155.47 6.35 0 -2 9 150.04 5.71 0 -2 -9 155.49 7.19 0 2 -9 152.34 6.01 0 2 -9 148.77 5.97 0 2 -9 148.56 5.99 0 2 -10 188.51 7.29 0 -2 -10 181.54 7.27 0 -2 10 183.91 7.90 0 2 -10 191.10 7.22 0 2 -10 181.87 9.27 0 2 -10 184.56 7.26 0 2 -10 176.35 8.52 0 -2 -10 170.27 8.54 0 2 10 190.84 7.76 0 -2 10 193.91 8.74 0 2 -10 184.55 9.39 0 -2 10 186.64 6.97 0 2 -10 181.65 7.28 0 2 -10 185.13 7.31 0 2 -10 183.15 7.29 0 2 -10 185.29 7.27 0 -2 11 309.91 12.81 0 2 -11 315.23 12.10 0 2 -11 335.81 12.24 0 -2 -11 341.38 12.27 0 2 -11 312.62 12.14 0 -2 11 333.33 13.90 0 -2 11 314.16 11.81 0 2 11 336.24 12.81 0 2 -11 307.06 14.60 0 2 -11 321.41 12.23 0 2 -11 333.95 12.27 0 2 -11 322.62 12.11 0 2 -11 325.75 12.20 0 2 -11 322.54 12.20 0 2 -12 146.27 6.76 0 2 -12 156.88 6.31 0 -2 -12 147.66 6.35 0 -2 12 143.81 6.88 0 2 -12 161.69 6.22 0 2 -12 160.20 6.41 0 2 -12 160.57 6.26 0 2 -12 143.75 6.20 0 2 -12 153.10 6.39 0 2 -12 157.12 6.34 0 2 12 160.12 6.99 0 -2 12 152.27 7.92 0 2 -12 147.01 8.71 0 -2 12 153.22 5.96 0 2 -13 65.51 4.75 0 2 13 73.69 4.13 0 2 -13 78.21 5.87 0 -2 13 74.79 3.20 0 -2 13 78.82 5.10 0 2 -13 70.62 3.48 0 -2 13 63.62 3.92 0 -2 -13 78.82 3.65 0 2 -13 72.08 3.43 0 2 -13 74.06 3.49 0 2 -13 72.36 3.38 0 2 -13 72.10 3.25 0 2 -13 75.09 3.50 0 2 -13 76.35 3.61 0 2 -13 72.05 3.61 0 2 -13 77.54 3.49 0 -2 -13 76.07 3.48 0 2 -13 77.12 3.59 0 -2 -13 75.24 3.51 0 2 -13 70.44 3.45 0 2 -14 19.64 2.46 0 -2 14 20.34 2.52 0 -2 14 23.26 1.35 0 2 -14 19.16 2.94 0 2 -14 24.66 1.66 0 2 -14 23.45 1.62 0 -2 -14 20.65 1.53 0 2 -14 22.42 1.56 0 2 -14 22.22 1.55 0 2 -14 22.84 1.51 0 2 -14 24.61 1.71 0 2 -14 24.33 1.62 0 2 -14 22.28 1.62 0 -2 -14 21.48 1.55 0 2 -14 21.69 1.49 0 2 -14 21.91 1.58 0 2 -15 42.16 3.76 0 -2 15 41.12 4.10 0 2 15 45.99 4.31 0 2 -15 44.65 4.74 0 -2 15 48.32 4.08 0 -2 15 44.91 2.17 0 2 -15 42.20 2.51 0 2 -15 43.30 2.46 0 -2 -15 44.42 2.53 0 2 -15 42.69 2.49 0 -2 15 44.88 2.50 0 2 -15 45.53 2.62 0 2 -15 40.40 2.32 0 2 -15 44.93 2.45 0 2 -15 44.81 2.50 0 2 -15 43.82 2.56 0 2 -15 44.31 2.40 0 2 -15 42.14 2.48 0 -2 -15 47.32 2.56 0 2 -15 41.22 2.36 0 2 -16 77.50 5.74 0 -2 16 90.44 6.57 0 2 16 89.09 6.61 0 -2 16 93.08 6.24 0 2 -16 87.90 7.16 0 -2 16 89.11 3.80 0 2 -16 92.20 4.36 0 -2 16 90.15 4.25 0 -2 -16 88.03 4.28 0 2 -16 85.79 4.17 0 2 -16 94.35 4.33 0 2 -16 88.10 4.18 0 2 -16 87.15 4.13 0 2 -16 86.19 4.01 0 2 -16 92.28 4.35 0 2 -16 87.81 4.09 0 2 -16 89.83 4.21 0 2 -16 91.09 4.13 0 -2 -16 87.82 4.23 0 2 -16 88.44 4.24 0 2 -17 17.15 1.50 0 2 -17 17.40 2.48 0 -2 17 19.90 2.88 0 2 17 14.95 2.62 0 -2 17 14.53 1.38 0 2 -17 18.42 1.52 0 -2 -17 17.66 1.50 0 2 -17 15.08 1.40 0 -2 -17 18.89 1.52 0 2 -17 15.29 1.31 0 2 -17 18.09 1.41 0 2 -17 19.28 1.54 0 2 -17 19.45 1.52 0 -2 17 17.16 2.52 0 2 -18 13.53 1.34 0 2 -18 14.16 2.21 0 2 18 10.62 2.22 0 -2 18 14.48 2.60 0 2 -18 14.42 1.36 0 -2 18 13.36 1.29 0 -2 -18 15.23 1.40 0 2 -18 12.64 1.25 0 2 -18 15.41 1.34 0 -2 -18 10.55 1.19 0 2 -18 14.03 1.34 0 2 -18 12.72 1.19 0 2 -18 14.49 1.22 0 -2 18 15.17 2.36 0 2 -19 120.87 5.36 0 2 19 124.86 8.40 0 -2 19 112.72 8.04 0 2 -19 107.39 5.12 0 -2 -19 116.10 5.26 0 2 -19 115.43 5.26 0 2 -19 109.09 4.90 0 2 -19 108.70 5.17 0 2 -19 115.02 5.14 0 -2 19 104.24 7.22 0 -2 20 7.35 1.68 0 -2 20 5.09 1.66 0 2 20 7.09 1.94 0 2 -20 7.78 1.01 0 2 -20 7.95 0.99 0 2 -20 8.65 1.05 0 2 20 7.55 0.93 0 -2 -20 7.01 0.94 0 -2 -20 7.29 1.01 0 2 20 3.77 1.79 0 2 -20 6.82 0.95 0 2 -20 7.16 0.81 0 2 -20 7.78 0.94 0 2 21 0.96 0.44 0 -2 -21 1.04 0.42 0 2 -21 1.19 0.35 0 2 -21 0.81 0.36 0 2 -21 0.85 0.45 0 -2 -21 1.55 0.52 0 -2 -22 3.93 0.67 0 2 22 4.78 0.69 0 2 -22 4.80 0.67 0 2 -22 3.52 0.69 0 -2 -22 5.21 0.76 0 -2 -23 4.71 0.66 0 2 23 5.32 0.68 0 -2 -23 6.15 0.77 0 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0.64 0 5 -15 3.76 0.73 0 5 -15 3.32 0.74 0 5 -15 1.97 0.61 0 -5 -15 2.74 0.61 0 -5 15 3.62 0.62 0 5 -16 28.07 1.89 0 5 -16 31.16 3.89 0 -5 16 25.71 3.29 0 5 -16 25.84 1.82 0 5 -16 26.50 1.77 0 -5 16 27.75 1.83 0 -5 -16 27.33 1.85 0 5 -16 27.96 3.50 0 5 -16 29.34 2.01 0 5 -16 26.35 1.91 0 5 -16 24.59 1.92 0 5 -16 26.55 1.78 0 5 -16 25.35 1.99 0 5 -16 24.60 1.97 0 -5 -16 27.22 1.97 0 5 -17 2.24 0.57 0 5 -17 3.31 0.62 0 -5 17 2.80 0.54 0 -5 17 2.50 0.52 0 5 -17 2.20 0.50 0 -5 -17 2.57 0.55 0 5 -17 2.08 0.56 0 5 -17 3.78 0.70 0 5 -17 2.57 0.65 0 5 -17 2.58 0.50 0 5 -17 2.87 0.59 0 5 -17 2.48 0.63 0 -5 -17 3.07 0.65 0 5 -18 56.11 2.97 0 5 -18 55.83 2.89 0 -5 18 54.65 2.80 0 5 -18 57.70 2.95 0 -5 18 53.23 2.83 0 5 -18 52.53 2.79 0 -5 -18 58.03 2.90 0 5 -18 56.03 3.06 0 5 -18 54.08 2.99 0 5 -18 53.21 2.87 0 5 -18 56.81 3.18 0 5 -18 52.79 3.10 0 -5 -18 58.93 3.11 0 -5 19 37.66 2.21 0 5 -19 47.12 2.42 0 -5 19 41.13 2.22 0 5 -19 39.03 2.31 0 5 -19 43.47 2.31 0 -5 -19 37.24 2.18 0 5 -19 39.41 2.35 0 5 -19 41.46 2.36 0 -5 -19 45.98 2.52 0 -5 20 0.42 0.29 0 -5 20 0.07 0.23 0 5 -20 0.49 0.33 0 5 -20 0.08 0.28 0 5 -20 0.28 0.26 0 5 -20 0.41 0.37 0 -5 20 0.24 0.22 0 -5 -20 0.18 0.31 0 -5 21 27.33 1.64 0 5 -21 32.90 1.81 0 -5 21 32.48 1.70 0 5 -21 34.28 1.86 0 5 -21 29.91 1.67 0 5 -21 31.42 1.81 0 -5 -21 32.61 1.81 0 -5 -21 33.47 1.92 0 5 -22 2.50 0.45 0 5 -22 2.26 0.41 0 5 -22 2.59 0.42 0 -5 -22 2.31 0.44 0 -5 -22 2.11 0.38 0 5 -23 0.31 0.19 0 5 -23 0.33 0.17 0 -5 -23 0.24 0.20 0 -5 -23 0.34 0.16 0 5 -23 0.25 0.18 0 -5 -24 1.05 0.20 0 -6 0 1.67 0.32 0 -6 0 1.92 0.41 0 -6 0 1.25 0.36 0 6 0 1.98 0.66 0 6 -1 88.40 6.09 0 -6 -1 88.71 4.06 0 -6 1 98.98 4.08 0 -6 -1 91.38 4.08 0 -6 1 89.04 4.02 0 -6 1 91.77 4.10 0 -6 -1 87.69 4.03 0 -6 1 93.81 4.11 0 -6 1 92.47 4.12 0 -6 1 90.49 3.84 0 -6 1 92.02 3.84 0 6 -2 60.49 4.76 0 -6 -2 59.95 2.85 0 -6 2 51.37 2.77 0 -6 2 52.57 2.75 0 -6 2 53.32 2.77 0 -6 2 58.04 2.80 0 -6 -2 52.63 2.74 0 -6 2 56.46 2.79 0 -6 -2 55.05 2.80 0 -6 -2 55.64 2.78 0 -6 2 58.25 2.64 0 -6 2 60.96 2.67 0 6 -3 0.35 0.57 0 -6 3 0.08 0.21 0 -6 3 0.39 0.27 0 -6 3 0.39 0.28 0 -6 -3 0.08 0.20 0 -6 -3 -0.07 0.20 0 -6 3 0.08 0.21 0 -6 3 -0.06 0.17 0 -6 3 0.19 0.20 0 6 -4 269.34 13.20 0 -6 4 247.41 10.14 0 -6 -4 264.69 10.12 0 -6 4 264.65 10.17 0 -6 -4 257.94 10.19 0 -6 4 278.17 10.25 0 -6 4 255.63 11.32 0 -6 4 258.90 10.00 0 -6 4 279.29 10.07 0 6 -5 63.60 5.37 0 -6 -5 67.31 3.32 0 -6 5 67.69 3.29 0 -6 5 70.42 3.39 0 -6 -5 73.79 3.28 0 -6 5 65.69 3.26 0 -6 5 68.79 3.36 0 -6 5 69.18 3.40 0 -6 5 69.54 3.22 0 -6 5 72.75 3.25 0 -6 5 69.00 4.42 0 6 -6 2.42 1.08 0 6 -6 3.08 0.49 0 -6 6 2.36 0.48 0 -6 6 2.11 0.45 0 -6 6 3.08 0.90 0 -6 6 3.07 0.54 0 -6 -6 2.32 0.49 0 -6 -6 2.89 0.49 0 -6 -6 3.06 0.54 0 -6 6 2.91 0.52 0 6 -7 69.62 3.25 0 6 -7 65.42 5.64 0 -6 7 69.80 3.27 0 -6 7 70.35 3.29 0 -6 7 66.95 4.67 0 -6 -7 62.97 3.34 0 -6 7 71.66 3.37 0 -6 7 70.97 3.43 0 -6 -7 68.01 3.31 0 -6 7 68.25 3.40 0 -6 -7 66.38 3.37 0 -6 -7 67.46 3.18 0 -6 7 71.40 3.33 0 6 -7 73.35 3.41 0 6 -8 5.85 0.72 0 6 -8 8.06 1.99 0 6 -8 6.12 0.80 0 6 -8 7.52 0.87 0 -6 8 7.01 0.79 0 -6 8 6.76 1.44 0 -6 8 7.23 0.81 0 -6 -8 5.25 0.64 0 -6 -8 5.37 0.76 0 -6 8 7.95 0.89 0 -6 8 5.61 0.70 0 -6 -8 4.99 0.66 0 -6 9 4.24 1.18 0 6 -9 3.31 1.34 0 6 -9 3.47 0.56 0 6 -9 4.12 0.68 0 6 -9 2.22 0.99 0 6 -9 3.66 0.69 0 6 -9 3.58 0.63 0 6 -9 3.55 0.67 0 -6 9 3.68 0.58 0 -6 9 4.10 0.63 0 -6 -9 2.60 0.55 0 -6 9 3.90 0.66 0 -6 -9 4.00 0.61 0 6 -10 7.43 1.95 0 6 -10 12.12 1.17 0 6 -10 10.51 1.00 0 6 -10 11.68 2.16 0 6 -10 8.93 1.01 0 6 -10 8.25 1.03 0 6 -10 8.36 1.03 0 -6 10 7.42 1.55 0 -6 -10 9.81 0.98 0 -6 -10 9.00 1.01 0 -6 10 11.15 1.10 0 -6 10 9.34 0.97 0 6 -11 233.11 9.62 0 6 -11 218.28 13.19 0 6 -11 243.85 9.43 0 6 -11 241.36 12.63 0 6 -11 231.56 9.73 0 6 -11 229.56 9.56 0 6 -11 248.07 9.78 0 -6 11 242.12 12.02 0 -6 11 233.69 9.37 0 -6 11 247.46 9.60 0 -6 11 247.51 9.44 0 -6 -11 230.29 9.51 0 -6 -11 245.72 9.48 0 6 -12 2.36 0.52 0 6 -12 2.09 1.05 0 -6 12 2.13 0.95 0 -6 12 3.52 0.62 0 6 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22.54 1.51 0 -6 16 17.36 1.29 0 6 -16 16.78 1.52 0 6 -16 17.99 1.42 0 6 -16 15.81 1.49 0 6 -16 19.70 1.57 0 -6 16 20.92 1.46 0 6 -16 17.12 1.31 0 -6 -16 19.76 1.52 0 -6 -16 19.42 1.53 0 6 -17 0.85 0.41 0 6 -17 1.16 0.50 0 6 -17 1.38 0.41 0 6 -17 1.04 0.41 0 6 -17 1.07 0.45 0 6 -17 0.47 0.29 0 6 -17 0.38 0.33 0 -6 17 0.57 0.31 0 6 -17 0.91 0.44 0 -6 17 1.02 0.36 0 -6 -17 0.93 0.37 0 -6 -17 0.29 0.31 0 6 -18 1.56 0.51 0 6 -18 2.29 0.51 0 6 -18 1.64 0.42 0 6 -18 1.27 0.41 0 -6 18 1.71 0.41 0 6 -18 0.96 0.41 0 6 -18 1.48 0.39 0 6 -18 1.37 0.42 0 6 -18 1.35 0.48 0 -6 -18 1.49 0.42 0 -6 18 2.22 0.46 0 -6 -18 1.67 0.44 0 6 -19 27.36 1.63 0 6 -19 29.11 1.71 0 6 -19 29.34 1.65 0 6 -19 23.23 1.62 0 -6 -19 27.98 1.72 0 -6 19 28.47 1.59 0 -6 -19 27.86 1.67 0 -6 19 27.38 1.61 0 -6 20 0.11 0.16 0 6 -20 0.25 0.27 0 6 -20 -0.06 0.23 0 6 -20 -0.05 0.19 0 -6 -20 0.06 0.19 0 -6 20 -0.04 0.15 0 -6 -20 -0.07 0.25 0 6 -21 1.00 0.30 0 6 -21 1.36 0.27 0 6 -21 1.39 0.28 0 -6 -21 1.66 0.33 0 -6 -21 1.69 0.30 0 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1.34 0.40 0 -7 5 0.59 0.32 0 7 -6 8.43 1.99 0 7 -6 4.15 1.24 0 7 -6 6.21 0.79 0 -7 6 8.68 0.89 0 -7 -6 6.94 0.82 0 -7 -6 6.22 0.83 0 -7 6 7.08 0.85 0 -7 -6 7.20 0.87 0 -7 6 7.47 0.93 0 7 -7 260.90 14.74 0 7 -7 298.03 11.28 0 7 -7 300.38 14.16 0 7 -7 278.30 11.13 0 -7 7 292.26 11.13 0 -7 -7 282.03 11.20 0 -7 -7 297.97 11.08 0 -7 7 272.24 11.31 0 -7 7 308.16 11.24 0 -7 -7 279.30 11.22 0 7 -8 7.06 1.92 0 7 -8 7.86 0.94 0 7 -8 6.51 1.60 0 7 -8 8.64 0.97 0 7 -8 10.23 1.10 0 -7 8 8.79 0.92 0 -7 -8 7.84 0.95 0 -7 8 7.95 0.99 0 -7 -8 8.48 0.86 0 -7 8 6.99 0.84 0 -7 8 9.14 1.05 0 7 -9 90.60 4.41 0 7 -9 95.56 6.84 0 7 -9 93.19 4.54 0 7 -9 90.00 4.35 0 7 -9 101.73 4.68 0 -7 9 100.26 4.40 0 -7 9 90.67 4.48 0 -7 -9 92.84 4.41 0 -7 9 98.41 4.54 0 -7 9 99.52 4.31 0 -7 10 45.24 2.53 0 7 -10 41.93 4.92 0 7 -10 41.97 2.58 0 7 -10 50.85 4.72 0 7 -10 47.37 2.75 0 7 -10 45.84 2.60 0 7 -10 50.15 2.84 0 -7 -10 42.39 2.37 0 -7 10 46.96 2.69 0 -7 10 47.84 2.72 0 -7 -10 44.70 2.60 0 7 -11 5.29 0.69 0 7 -11 4.59 1.53 0 -7 11 5.02 0.74 0 7 -11 9.07 1.95 0 7 -11 6.47 0.86 0 7 -11 6.99 1.97 0 7 -11 5.25 0.83 0 7 -11 4.90 0.75 0 7 -11 5.14 0.88 0 7 -11 5.46 0.87 0 -7 -11 4.80 0.67 0 -7 -11 5.01 0.76 0 -7 11 6.28 0.86 0 -7 11 5.06 0.80 0 7 -12 59.19 5.31 0 -7 12 64.17 3.16 0 7 -12 64.78 3.30 0 7 -12 50.67 5.55 0 7 -12 61.97 3.40 0 7 -12 63.73 3.46 0 7 -12 63.84 3.38 0 -7 12 59.75 3.24 0 -7 12 56.47 3.14 0 -7 -12 62.83 3.22 0 7 -12 66.10 3.50 0 -7 -12 55.04 2.96 0 7 -12 61.22 2.98 0 7 -13 24.07 1.60 0 -7 13 28.60 1.79 0 7 -13 26.23 1.94 0 7 -13 25.75 1.91 0 7 -13 27.11 2.02 0 7 -13 28.85 2.05 0 -7 -13 25.43 1.68 0 -7 13 28.68 1.89 0 -7 -13 23.16 1.73 0 7 -14 74.30 3.37 0 7 -14 74.32 3.75 0 7 -14 81.94 3.96 0 7 -14 73.47 3.78 0 7 -14 71.95 3.71 0 -7 -14 70.08 3.53 0 -7 14 71.35 3.58 0 7 -14 70.32 3.74 0 -7 -14 70.94 3.43 0 7 -14 71.92 3.79 0 7 -14 72.63 3.50 0 7 -15 3.17 0.67 0 7 -15 3.07 0.63 0 7 -15 3.78 0.69 0 7 -15 4.97 0.80 0 -7 -15 3.74 0.61 0 -7 15 3.29 0.59 0 -7 -15 4.28 0.62 0 7 -15 4.41 0.75 0 7 -15 3.08 0.63 0 7 -15 3.78 0.61 0 7 -15 2.90 0.49 0 -7 16 3.09 0.54 0 7 -16 2.88 0.53 0 7 -16 3.46 0.51 0 7 -16 2.97 0.57 0 -7 16 2.85 0.53 0 -7 -16 2.52 0.51 0 -7 -16 3.31 0.52 0 7 -16 3.00 0.60 0 7 -16 2.25 0.52 0 7 -16 2.89 0.61 0 7 -16 3.30 0.61 0 7 -16 2.85 0.52 0 -7 17 1.70 0.38 0 7 -17 2.66 0.55 0 7 -17 2.60 0.56 0 7 -17 1.71 0.46 0 7 -17 1.97 0.45 0 7 -17 1.99 0.39 0 7 -17 2.25 0.48 0 7 -17 3.14 0.56 0 -7 17 1.76 0.41 0 -7 -17 1.86 0.42 0 -7 -17 2.23 0.42 0 -7 18 29.02 1.59 0 7 -18 24.94 1.55 0 7 -18 25.58 1.63 0 7 -18 28.37 1.71 0 7 -18 30.67 1.61 0 7 -18 28.17 1.59 0 7 -18 29.88 1.67 0 -7 -18 28.63 1.56 0 -7 18 26.91 1.50 0 7 -18 23.83 1.40 0 -7 19 25.44 1.41 0 7 -19 27.28 1.42 0 7 -19 29.69 1.55 0 7 -19 26.44 1.42 0 -7 -19 24.52 1.34 0 -7 19 22.74 1.28 0 7 -20 2.43 0.32 0 7 -20 1.63 0.28 0 7 -20 1.95 0.34 0 -7 21 15.18 0.84 0 8 0 7.19 1.76 0 -8 0 10.62 1.08 0 -8 0 8.52 0.98 0 8 1 52.46 4.89 0 8 -1 44.75 4.71 0 -8 -1 54.19 2.82 0 -8 1 46.40 2.73 0 -8 1 51.89 2.84 0 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6 -6 0.41 0.39 -2 6 6 0.28 0.38 2 6 -6 0.58 0.61 2 6 -6 0.50 0.26 2 6 -6 0.33 0.44 -2 -6 6 0.20 0.27 -2 -6 6 0.43 0.23 2 -6 -6 0.18 0.26 -2 -6 6 0.17 0.27 2 -6 -6 1.20 0.37 2 -6 -6 0.72 0.32 2 -6 -6 0.16 0.18 -2 -6 6 0.55 0.27 2 6 -5 0.27 0.25 2 6 -5 0.40 0.75 -2 6 5 0.29 0.27 2 6 -5 0.63 0.52 -2 -6 5 -0.07 0.20 2 -6 -5 0.24 0.24 -2 -6 5 -0.09 0.21 -2 -6 5 -0.08 0.20 2 -6 -5 0.18 0.23 2 -6 -5 0.16 0.21 -2 -6 5 -0.08 0.22 2 -6 -5 0.08 0.25 2 6 -4 129.59 7.12 -2 6 4 113.76 6.82 2 6 -4 143.32 8.49 -2 -6 4 139.15 5.44 2 6 -4 121.84 7.45 2 -6 -4 130.29 5.59 2 -6 -4 131.32 5.62 2 -6 -4 129.38 5.45 2 -6 -4 131.24 5.54 -2 -6 4 130.04 5.59 -2 -6 4 124.96 5.51 2 -6 -4 139.24 5.61 -2 -6 4 143.68 5.62 2 6 -3 86.74 5.19 -2 6 3 82.73 5.29 2 6 -3 81.20 5.53 -2 -6 3 86.04 3.63 -2 -6 3 86.88 3.69 -2 -6 3 90.17 3.97 -2 -6 3 80.92 3.80 2 -6 -3 87.79 3.91 -2 -6 3 88.63 3.89 2 -6 -3 84.53 3.92 2 -6 -3 85.54 3.81 2 -6 -3 79.57 3.86 -2 -6 3 80.12 3.86 2 6 -2 81.69 4.81 -2 6 2 79.18 5.20 -2 -6 2 84.02 3.75 2 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7 -14 1.94 0.54 -2 -7 14 2.10 0.49 -2 -7 14 2.10 0.49 2 7 -14 2.19 0.56 2 7 -14 2.09 0.55 2 7 -14 3.10 0.67 2 -7 -14 2.20 0.55 -2 -7 14 1.88 0.47 -2 -7 13 68.74 3.30 2 7 -13 60.95 3.43 2 7 -13 69.01 3.67 2 7 -13 68.08 3.51 2 7 -13 65.23 3.61 2 7 -13 64.13 3.54 2 7 -13 65.56 3.15 -2 -7 13 65.35 3.31 2 -7 -13 63.14 3.40 -2 -7 12 35.02 2.09 2 7 -12 30.78 2.06 2 7 -12 35.49 2.31 2 7 -12 31.43 3.73 2 7 -12 34.59 2.34 2 7 -12 33.66 2.34 2 7 -12 32.03 2.20 2 7 -12 34.11 1.97 2 -7 -12 32.90 2.17 -2 -7 12 35.26 2.16 2 7 -11 30.37 2.12 2 7 -11 32.90 4.32 2 7 -11 29.61 1.98 2 7 -11 31.77 3.70 2 7 -11 32.28 2.22 2 7 -11 26.89 2.01 2 7 -11 30.68 2.19 -2 -7 11 30.67 1.94 -2 -7 11 29.25 1.90 -2 -7 11 30.70 2.01 2 -7 -11 32.37 2.11 2 7 -10 82.31 4.11 2 7 -10 81.56 7.05 2 7 -10 77.33 3.90 2 7 -10 73.20 5.97 2 7 -10 88.30 4.14 -2 -7 10 83.18 3.85 -2 -7 10 79.40 3.82 -2 -7 10 87.66 4.04 2 -7 -10 73.53 3.58 2 -7 -10 85.48 4.07 2 7 -9 32.61 2.18 2 7 -9 34.54 4.29 2 7 -9 32.03 2.06 2 7 -9 31.66 3.56 2 7 -9 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3.68 4 -4 2 70.26 3.89 -4 4 -3 281.22 12.72 -4 4 -3 276.81 12.22 -4 4 -3 293.89 10.70 -4 4 -3 291.22 10.69 -4 4 -3 284.01 11.52 -4 -4 -3 282.86 11.64 4 4 3 267.81 11.50 4 -4 3 272.22 11.67 4 -4 4 99.64 5.93 -4 4 -4 100.69 5.99 -4 4 -4 87.93 5.69 -4 4 -4 98.82 5.47 -4 4 -4 91.98 4.05 -4 4 -4 92.49 3.92 -4 4 -4 90.46 4.04 -4 -4 -4 94.46 4.98 -4 4 -4 95.70 4.90 4 -4 4 93.70 3.96 4 4 4 97.19 4.98 4 -4 4 96.67 5.08 4 -4 4 95.20 5.55 4 -4 5 1.08 0.62 -4 4 -5 0.27 0.51 -4 4 -5 0.67 0.52 -4 4 -5 0.89 0.30 -4 4 -5 1.00 0.33 -4 4 -5 0.47 0.20 -4 4 -5 0.96 0.33 -4 -4 -5 0.18 0.39 -4 4 -5 1.03 0.48 4 -4 5 0.48 0.22 4 4 5 1.06 0.47 4 -4 5 1.47 0.65 4 -4 5 0.19 0.31 4 -4 6 372.43 15.60 -4 4 -6 336.25 15.28 -4 4 -6 345.64 14.92 -4 4 -6 348.63 13.17 -4 4 -6 350.34 12.92 -4 4 -6 349.46 12.98 -4 4 -6 344.24 13.12 -4 -4 -6 332.26 14.46 -4 4 -6 361.51 14.50 -4 4 -6 357.12 13.14 4 -4 6 341.63 12.89 4 4 6 343.60 14.43 4 -4 6 347.18 14.54 4 -4 6 338.80 15.13 -4 -4 -7 2.12 0.47 4 -4 7 3.00 0.49 4 4 7 3.25 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0.79 0.46 4 5 -17 0.62 0.40 4 5 -17 0.62 0.40 4 5 -17 0.41 0.30 4 -5 -16 30.55 2.13 -4 -5 16 24.84 3.22 4 5 -16 33.53 4.41 -4 -5 16 30.59 1.94 4 5 -16 34.01 2.21 4 5 -16 31.87 2.22 4 5 -16 32.60 4.09 4 5 -16 32.57 2.32 -4 -5 16 30.75 2.07 4 5 -16 31.85 2.21 4 5 -16 31.76 2.26 4 5 -16 31.74 2.27 4 -5 -16 26.65 2.01 4 5 -16 30.87 2.15 4 5 -16 30.21 1.89 4 5 -16 30.70 2.06 4 5 -16 33.99 2.13 4 -5 -15 173.71 7.51 4 5 -15 160.78 9.94 -4 -5 15 188.50 10.14 -4 -5 15 172.81 7.22 4 5 -15 160.82 10.96 4 5 -15 173.10 10.86 4 5 -15 189.53 7.79 4 5 -15 177.75 7.51 4 5 -15 181.11 7.67 -4 -5 15 170.29 7.36 4 5 -15 179.32 7.71 4 5 -15 175.91 7.68 4 -5 -15 178.06 7.47 4 5 -15 177.68 7.39 4 5 -15 175.07 7.12 4 5 -14 49.72 4.75 4 -5 -14 49.25 2.93 -4 -5 14 49.14 4.47 -4 -5 14 52.64 2.76 4 5 -14 43.15 5.00 4 5 -14 52.35 3.10 4 5 -14 41.55 4.81 4 5 -14 54.38 2.99 4 5 -14 54.54 3.07 -4 -5 14 50.72 2.85 4 5 -14 54.28 3.13 4 5 -14 50.48 2.84 4 5 -14 49.11 3.03 4 -5 -14 46.73 2.81 4 5 -14 52.84 2.95 4 5 -14 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6 -13 9.79 2.04 5 6 -13 9.11 2.29 -5 -6 13 5.89 1.44 5 6 -13 13.13 1.37 5 6 -13 13.15 1.24 5 6 -13 12.84 2.59 5 6 -13 11.53 1.21 5 6 -13 12.84 1.31 -5 -6 13 13.06 1.22 5 6 -13 9.73 1.23 5 6 -13 12.38 1.32 5 6 -13 10.92 1.19 -5 -6 13 12.64 1.06 5 -6 -13 12.65 1.22 5 6 -12 44.95 2.46 5 6 -12 43.85 4.39 -5 -6 12 44.42 3.98 5 6 -12 48.00 5.16 5 6 -12 45.99 2.85 5 6 -12 45.93 2.79 5 6 -12 40.97 4.76 5 6 -12 45.43 2.67 5 6 -12 46.93 2.67 -5 -6 12 43.89 2.57 5 6 -12 47.80 2.88 5 6 -12 43.94 2.68 -5 -6 12 45.37 2.43 5 -6 -12 46.39 2.68 5 6 -11 40.99 2.19 -5 -6 11 34.04 3.41 -5 -6 11 36.03 2.17 5 6 -11 29.27 4.08 5 6 -11 35.01 2.27 5 6 -11 42.42 4.69 5 6 -11 37.77 2.45 5 6 -11 38.20 2.36 5 6 -11 35.47 3.85 -5 -6 11 36.63 2.26 5 6 -11 37.31 2.37 -5 -6 11 35.11 2.09 5 -6 -11 37.03 2.10 5 -6 -11 40.04 2.39 5 6 -10 10.48 0.97 5 6 -10 12.57 2.18 5 -6 -10 8.97 0.95 5 6 -10 12.11 1.19 5 6 -10 8.95 2.18 5 6 -10 10.40 1.10 5 6 -10 13.48 2.64 -5 -6 10 9.60 0.98 -5 -6 10 10.65 1.09 5 6 -10 11.93 1.19 5 -6 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0.36 -5 6 5 7.32 1.67 5 6 -5 8.15 1.92 5 -6 -5 9.84 0.91 -5 -6 5 9.95 0.91 -5 -6 5 8.01 0.90 5 6 -5 8.44 1.55 5 -6 -5 7.87 0.95 -5 -6 5 9.31 0.92 5 -6 -5 11.23 1.08 5 -6 -5 10.68 0.95 5 -6 -5 10.29 1.03 -5 6 4 140.44 8.34 5 -6 -4 146.49 5.73 5 6 -4 154.32 9.09 -5 -6 4 137.57 5.61 -5 -6 4 139.34 5.81 -5 -6 4 132.11 5.68 5 -6 -4 142.56 5.96 5 -6 -4 124.08 5.61 5 -6 -4 137.99 5.88 5 -6 -4 137.40 5.92 5 -6 -3 1.48 0.42 5 6 -3 3.73 1.30 5 -6 -3 1.90 0.42 -5 -6 3 2.67 0.44 5 -6 -3 2.13 0.50 -5 -6 3 1.47 0.36 -5 -6 3 2.20 0.47 5 -6 -3 1.62 0.40 -5 6 3 0.73 0.84 5 6 -2 6.56 1.65 5 -6 -2 6.45 0.75 -5 -6 2 6.15 0.65 -5 -6 2 7.64 0.87 -5 -6 2 6.15 0.71 5 -6 -2 6.28 0.80 5 -6 -2 5.76 0.71 5 -6 -2 7.34 0.88 5 -6 -2 5.89 0.79 -5 -6 2 6.52 0.77 5 -6 -2 7.36 0.80 -5 6 2 7.78 1.76 5 -6 -1 27.56 1.68 5 6 -1 32.04 3.69 -5 6 1 26.44 3.27 -5 -6 1 25.04 1.69 5 -6 -1 23.85 1.62 5 -6 -1 28.73 1.87 5 -6 -1 24.76 1.66 5 -6 -1 25.92 1.78 5 -6 -1 25.26 1.74 -5 -6 1 24.54 1.63 5 -6 -1 26.90 1.81 5 -6 0 77.94 3.47 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5.66 -5 6 -9 116.56 5.65 -5 6 -9 128.99 5.77 -5 6 -9 131.14 5.70 -5 -6 -9 117.02 5.54 -5 6 -9 125.52 5.65 5 -6 9 129.95 5.70 5 -6 9 125.35 5.55 -5 6 -10 18.61 1.34 -5 -6 -10 15.00 1.36 5 -6 10 13.79 1.24 5 -6 10 16.89 2.62 -5 6 -10 11.15 2.19 -5 6 -10 14.04 1.41 -5 6 -10 17.42 1.55 -5 6 -10 18.54 1.58 5 -6 10 17.37 1.48 5 -6 10 15.81 1.35 -5 6 -10 14.70 1.39 -5 6 -10 15.60 1.44 -5 -6 -10 15.75 1.41 -5 6 -10 16.19 1.31 -5 6 -11 0.65 0.35 -5 -6 -11 0.44 0.37 -5 6 -11 0.49 0.30 -5 6 -11 0.62 0.37 5 -6 11 0.45 0.32 -5 6 -11 0.60 0.44 -5 6 -11 0.48 0.38 -5 6 -11 -0.11 0.42 -5 6 -11 0.98 0.43 -5 6 -11 0.33 0.34 -5 -6 -11 0.22 0.34 -5 6 -11 0.23 0.32 -5 6 -11 0.22 0.32 5 -6 11 0.76 0.42 5 -6 11 0.42 0.37 5 -6 11 0.09 0.25 -5 -6 -12 123.06 5.66 -5 6 -12 131.07 5.39 -5 6 -12 129.11 5.50 -5 6 -12 134.12 5.51 5 -6 12 121.37 5.43 -5 6 -12 119.57 5.72 -5 6 -12 128.59 5.66 -5 6 -12 123.55 5.42 -5 6 -12 119.04 5.65 -5 6 -12 131.75 5.86 -5 6 -12 131.96 5.81 -5 -6 -12 134.35 5.75 -5 6 -12 125.80 5.63 5 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25.35 1.61 10 5 -15 23.33 1.62 10 5 -15 22.88 1.72 10 5 -15 20.49 1.68 10 -5 -15 20.93 1.44 10 5 -15 21.84 1.56 10 5 -15 20.95 1.54 10 -5 -14 5.39 0.63 10 5 -14 5.97 0.92 10 5 -14 4.73 0.75 10 5 -14 5.29 0.84 10 5 -14 4.71 0.68 10 5 -14 4.31 0.76 10 5 -14 6.34 0.82 10 5 -14 3.93 0.75 10 5 -14 4.15 0.64 10 -5 -14 4.49 0.67 10 5 -14 5.75 0.77 10 5 -13 8.69 1.05 10 5 -13 9.41 1.14 10 5 -13 9.92 1.14 10 5 -13 8.77 1.09 10 5 -13 9.87 0.99 10 5 -13 8.95 1.01 10 5 -13 9.06 1.07 10 5 -13 8.21 0.94 10 -5 -13 8.82 0.90 10 -5 -13 7.78 0.80 10 -5 -13 8.86 0.98 10 5 -13 12.52 1.13 10 5 -12 2.63 0.58 10 5 -12 3.45 0.68 10 5 -12 3.71 0.76 10 -5 -12 2.28 0.59 10 5 -12 2.51 0.51 10 5 -12 3.68 0.76 10 5 -12 3.68 0.71 10 -5 -12 3.99 0.57 10 -5 -12 3.13 0.59 10 -5 -12 3.78 0.66 10 5 -12 3.78 0.67 10 5 -11 28.65 2.03 10 5 -11 25.77 1.99 10 5 -11 27.34 2.00 10 -5 -11 24.10 1.55 10 -5 -11 25.73 1.84 10 5 -11 24.13 1.73 10 -5 -11 26.54 1.89 10 5 -11 24.45 1.66 10 5 -10 22.13 1.80 10 5 -10 20.93 1.73 10 5 -10 18.91 1.42 10 -5 -10 20.66 1.64 10 -5 -10 19.73 1.61 10 5 -10 21.41 1.55 -10 5 10 17.38 2.78 10 5 -9 5.23 0.89 10 5 -9 5.42 0.71 10 5 -9 3.78 0.79 10 -5 -9 5.54 0.84 10 5 -9 5.10 0.73 -10 5 9 5.66 1.58 10 5 -8 54.83 5.15 -10 5 8 47.74 4.63 10 5 -8 54.33 2.71 -10 5 8 51.81 2.73 10 5 -8 52.70 3.10 10 -5 -8 56.11 3.08 10 5 -8 55.76 2.84 -10 5 8 60.55 5.20 -10 5 7 15.01 1.20 10 5 -7 13.12 1.14 -10 5 7 13.27 2.34 -10 -5 7 11.77 1.18 -10 5 6 11.83 1.12 10 5 -6 14.39 1.16 -10 5 6 15.22 2.51 -10 -5 6 14.16 1.28 -10 5 6 11.55 2.24 -10 5 5 0.57 0.38 10 -5 -5 0.46 0.48 10 5 -5 0.15 0.24 -10 5 5 -0.40 1.13 -10 -5 5 0.69 0.37 -10 5 5 -0.42 0.69 -10 5 4 59.22 3.13 -10 5 4 56.10 2.98 10 -5 -4 64.70 3.34 -10 5 4 62.89 5.34 -10 -5 4 62.00 3.16 -10 5 4 55.10 5.24 -10 5 3 92.68 6.91 10 -5 -3 87.35 4.22 -10 5 3 88.23 6.51 -10 5 3 77.66 4.00 -10 5 3 85.33 4.00 -10 -5 3 88.42 4.09 10 -5 -3 82.77 4.06 10 -5 -2 106.02 4.79 -10 5 2 100.55 7.47 10 -5 -2 103.73 4.86 10 5 -2 101.94 4.53 -10 5 2 102.91 7.21 -10 5 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10 -5 3 27.58 1.88 10 -5 3 30.74 1.99 -10 -5 -3 29.94 1.96 -10 5 -3 29.29 2.01 -10 5 -3 24.12 3.19 10 -5 3 29.29 1.88 -10 5 -4 0.46 0.32 -10 5 -4 0.11 0.32 10 -5 4 0.76 0.37 -10 5 -4 0.11 0.35 10 -5 4 0.69 0.37 10 -5 4 0.30 0.31 10 -5 4 -0.09 0.29 -10 5 -5 2.80 0.59 -10 -5 -5 2.19 0.45 -10 5 -5 1.40 0.42 -10 5 -5 1.48 0.48 -10 5 -5 1.78 0.52 10 -5 5 1.85 0.47 -10 -5 -5 2.11 0.54 10 -5 5 2.04 0.50 10 -5 5 1.50 0.43 10 -5 5 1.70 0.43 10 -5 6 46.75 2.58 10 -5 6 45.11 2.35 10 -5 6 44.24 2.47 -10 -5 -6 42.22 2.59 -10 5 -6 47.52 2.59 -10 -5 -6 43.30 2.38 -10 5 -6 48.37 2.49 -10 5 -6 48.01 2.61 -10 5 -6 47.02 2.66 10 -5 7 0.46 0.35 10 -5 7 0.55 0.29 -10 5 -7 0.69 0.38 -10 5 -7 0.09 0.29 -10 -5 -7 0.50 0.37 -10 5 -7 0.18 0.34 -10 -5 -7 0.23 0.22 -10 5 -7 0.62 0.32 -10 5 -8 1.62 0.42 10 -5 8 1.04 0.37 10 -5 8 0.82 0.30 -10 5 -8 0.75 0.38 -10 5 -8 1.19 0.40 -10 -5 -8 1.05 0.34 -10 5 -8 1.61 0.39 -10 5 -9 11.52 1.01 10 -5 9 12.37 1.08 10 -5 9 12.56 0.93 -10 5 -9 14.05 1.13 -10 5 -9 14.09 1.14 -10 -5 -9 11.84 1.01 -10 5 -9 13.24 1.00 -10 5 -9 11.40 1.07 -10 5 -10 2.32 0.41 -10 5 -10 2.96 0.54 10 -5 10 2.81 0.52 -10 5 -10 2.45 0.49 -10 5 -10 2.40 0.48 -10 5 -10 2.56 0.40 -10 -5 -10 3.65 0.53 -10 5 -11 1.68 0.41 10 -5 11 2.91 0.48 -10 5 -11 2.20 0.45 -10 -5 -11 2.56 0.45 -10 5 -11 2.19 0.43 -10 -5 -12 4.93 0.56 -10 5 -12 5.34 0.61 -10 5 -12 6.31 0.64 -10 5 -12 5.65 0.59 10 -5 12 5.28 0.57 -10 -5 -12 6.87 0.70 10 -5 12 5.34 0.55 10 -5 13 -0.03 0.11 -10 -5 -13 -0.10 0.20 -10 5 -13 0.05 0.17 -10 5 -13 0.04 0.15 -10 5 -13 0.33 0.22 -10 5 -14 0.66 0.17 -10 5 -14 0.46 0.21 -10 5 -14 0.33 0.18 10 6 -20 35.29 1.58 10 6 -20 33.31 1.54 -10 -6 20 34.65 1.57 10 6 -19 0.93 0.19 10 6 -19 0.92 0.25 10 6 -19 0.93 0.25 10 6 -18 2.36 0.42 10 6 -18 1.95 0.36 10 6 -18 1.82 0.33 -10 -6 18 1.49 0.31 10 6 -17 2.18 0.45 10 6 -17 2.21 0.42 -10 -6 17 2.63 0.46 10 6 -17 1.70 0.39 10 6 -17 2.32 0.43 10 6 -17 1.96 0.40 10 -6 -17 1.43 0.26 10 6 -16 58.67 2.92 10 6 -16 59.77 3.01 10 6 -16 58.59 3.00 10 6 -16 60.73 2.78 -10 -6 16 58.24 2.83 10 6 -16 58.92 2.97 10 6 -16 61.96 2.82 10 6 -16 65.48 2.86 10 -6 -16 52.93 2.54 -10 -6 15 0.07 0.18 10 6 -15 0.19 0.22 10 6 -15 -0.09 0.25 10 6 -15 -0.10 0.25 10 6 -15 0.07 0.25 -10 -6 15 0.08 0.25 10 6 -15 -0.09 0.26 10 6 -15 0.40 0.27 10 6 -15 -0.09 0.26 10 -6 -15 -0.16 0.18 10 6 -15 0.14 0.32 10 6 -15 0.07 0.26 10 6 -14 39.19 2.08 10 -6 -14 32.86 1.88 -10 -6 14 38.41 2.04 10 6 -14 35.74 2.17 10 6 -14 39.31 2.30 10 6 -14 38.10 2.28 10 6 -14 34.53 2.18 10 6 -14 35.20 1.95 -10 -6 14 34.69 2.07 10 6 -14 35.12 2.10 10 6 -14 36.60 2.22 10 6 -14 30.54 1.96 10 6 -14 37.05 2.23 10 -6 -14 35.28 1.85 10 6 -13 28.00 1.69 10 -6 -13 23.58 1.58 -10 -6 13 25.37 1.60 10 6 -13 26.64 1.82 10 6 -13 23.93 1.78 10 6 -13 26.98 1.87 10 6 -13 21.21 1.72 10 6 -13 24.55 1.54 -10 -6 13 25.81 1.70 10 6 -13 25.56 1.74 10 6 -13 22.27 1.61 10 6 -13 23.82 1.77 10 6 -13 25.47 1.81 10 -6 -13 22.93 1.43 10 -6 -12 3.21 0.57 10 6 -12 2.14 0.51 -10 -6 12 3.79 0.59 10 6 -12 3.18 0.64 10 6 -12 3.36 0.66 10 6 -12 2.14 0.56 10 6 -12 2.94 0.50 10 6 -12 4.76 0.75 10 6 -12 3.51 0.68 10 6 -12 5.08 0.80 10 -6 -12 3.30 0.50 10 -6 -12 3.49 0.57 10 6 -11 9.00 0.91 10 -6 -11 7.54 0.88 -10 -6 11 9.09 0.89 10 6 -11 6.81 0.91 10 6 -11 7.37 0.98 10 6 -11 6.51 0.92 10 6 -11 6.63 0.74 10 6 -11 6.93 0.93 10 6 -11 6.82 0.94 10 -6 -11 7.33 0.75 10 -6 -11 5.59 0.76 10 -6 -10 1.94 0.42 10 -6 -10 2.56 0.57 10 6 -10 1.29 0.47 10 6 -10 2.86 0.66 10 6 -10 2.30 0.43 10 6 -10 1.61 0.50 10 6 -10 2.20 0.59 10 -6 -10 1.80 0.52 10 6 -10 2.00 0.46 10 -6 -9 69.64 3.54 10 -6 -9 71.01 3.27 10 6 -9 68.15 3.19 10 6 -9 68.85 3.68 -10 -6 9 72.25 3.50 10 6 -9 78.54 3.85 10 6 -9 70.04 3.69 10 -6 -9 65.31 3.52 10 6 -9 75.65 3.44 10 6 -8 118.98 5.55 10 6 -8 128.97 5.62 10 -6 -8 125.47 5.46 10 6 -8 121.26 5.13 -10 -6 8 118.98 5.27 10 -6 -8 118.13 5.36 10 -6 -8 112.09 4.96 10 6 -7 22.75 1.79 -10 6 7 22.18 1.53 10 -6 -7 22.36 1.72 10 -6 -7 23.20 1.49 -10 -6 7 24.28 1.70 10 -6 -7 23.30 1.75 10 6 -7 24.81 1.57 10 6 -6 34.51 1.96 10 -6 -6 33.08 2.11 -10 6 6 33.85 2.04 -10 -6 6 37.02 2.20 10 -6 -6 36.00 2.27 -10 6 5 2.69 0.56 10 -6 -5 2.33 0.54 -10 -6 5 1.75 0.50 10 -6 -5 1.54 0.54 10 6 -5 1.52 0.38 10 -6 -4 3.94 0.70 10 -6 -4 1.66 0.48 -10 6 4 2.90 0.60 -10 -6 4 2.04 0.56 10 -6 -4 2.56 0.60 10 -6 -3 8.56 0.98 10 -6 -3 6.43 0.83 -10 6 3 5.36 0.72 -10 6 3 6.83 0.88 -10 -6 3 6.32 0.85 10 -6 -3 6.83 0.93 10 6 -2 63.05 2.98 10 -6 -2 58.80 3.25 10 -6 -2 65.62 3.27 -10 6 2 66.86 3.30 -10 6 2 65.18 3.18 -10 -6 2 59.68 3.19 -10 6 2 61.15 3.13 10 -6 -2 60.17 3.28 10 -6 -1 20.98 1.60 10 -6 -1 22.00 1.59 -10 6 1 20.16 1.56 -10 6 1 17.96 1.45 -10 -6 1 20.57 1.55 -10 6 1 19.59 1.50 10 -6 -1 18.52 1.53 10 -6 0 44.91 2.53 -10 6 0 41.20 2.46 -10 6 0 44.93 2.49 10 -6 0 38.92 2.37 -10 -6 0 45.73 2.50 -10 6 0 41.10 2.41 10 -6 0 43.05 2.50 10 -6 0 40.95 2.51 10 -6 0 40.90 2.33 10 -6 1 29.54 1.95 10 -6 1 30.23 2.00 10 -6 1 28.05 1.84 -10 -6 -1 32.31 2.00 -10 6 -1 29.83 1.95 -10 6 -1 28.12 1.83 -10 6 -1 29.65 1.98 -10 6 -1 30.28 1.96 10 -6 2 -0.09 0.24 10 -6 2 0.10 0.31 10 -6 2 0.18 0.30 -10 -6 -2 -0.09 0.28 -10 6 -2 0.10 0.29 -10 -6 -2 -0.09 0.33 -10 6 -2 -0.17 0.30 -10 6 -2 0.19 0.27 -10 6 -2 -0.10 0.35 10 -6 3 0.27 0.29 10 -6 3 0.10 0.27 10 -6 3 0.26 0.31 -10 -6 -3 -0.09 0.32 -10 6 -3 -0.19 0.33 -10 6 -3 0.08 0.26 -10 6 -3 -0.10 0.36 -10 6 -3 0.10 0.33 10 -6 4 15.08 1.24 10 -6 4 15.62 1.20 10 -6 4 17.38 1.34 -10 6 -4 14.38 1.28 -10 -6 -4 15.34 1.28 -10 6 -4 13.76 1.13 -10 6 -4 16.48 1.36 10 -6 5 0.17 0.26 10 -6 5 0.34 0.33 10 -6 5 -0.07 0.21 -10 -6 -5 0.18 0.33 -10 6 -5 -0.07 0.22 -10 6 -5 0.08 0.29 -10 6 -5 0.37 0.30 10 -6 6 1.70 0.42 10 -6 6 1.38 0.39 10 -6 6 1.89 0.36 -10 6 -6 1.95 0.48 -10 6 -6 2.47 0.50 -10 -6 -6 1.20 0.43 -10 6 -6 2.58 0.52 -10 6 -6 2.13 0.40 -10 6 -7 13.37 1.05 10 -6 7 13.34 1.08 10 -6 7 12.39 1.00 -10 6 -7 11.07 1.00 -10 6 -7 10.25 1.03 -10 -6 -7 13.14 1.11 -10 6 -7 14.13 1.09 -10 6 -7 11.33 0.87 -10 6 -7 12.42 1.07 -10 6 -8 16.01 1.15 10 -6 8 16.06 1.18 10 -6 8 16.41 1.09 -10 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4.94 0.46 16 -1 -13 5.95 0.58 16 1 -13 6.14 0.58 16 1 -13 4.81 0.49 -16 1 12 20.16 1.15 -16 -1 12 18.59 1.13 16 -1 -12 18.54 1.10 16 1 -12 15.24 0.95 16 -1 -12 19.70 1.17 16 1 -12 18.34 1.13 16 1 -12 17.31 1.03 16 -1 -11 66.59 3.02 16 1 -11 67.53 3.01 -16 1 11 70.51 2.96 -16 -1 11 69.35 2.97 16 -1 -11 70.76 2.98 16 1 -11 72.34 2.97 16 -1 -10 0.06 0.17 16 1 -10 0.25 0.20 -16 1 10 -0.05 0.23 -16 -1 10 -0.06 0.23 16 -1 -10 0.17 0.24 16 1 -10 -0.11 0.18 16 -1 -9 3.05 0.47 16 1 -9 3.17 0.49 -16 1 9 2.28 0.42 -16 -1 9 3.29 0.47 16 -1 -9 2.45 0.43 16 1 -9 2.65 0.43 16 -1 -8 1.90 0.40 16 1 -8 1.20 0.34 -16 1 8 0.94 0.32 -16 -1 8 1.78 0.38 16 -1 -8 1.30 0.33 16 1 -8 1.48 0.33 16 -1 -7 20.23 1.34 16 1 -7 18.53 1.31 -16 1 7 20.39 1.29 -16 -1 7 22.24 1.33 16 -1 -7 19.22 1.22 16 1 -7 20.58 1.21 16 1 -6 14.54 1.11 16 -1 -6 16.01 1.15 -16 1 6 14.37 1.06 -16 -1 6 16.16 1.10 16 -1 -6 15.79 1.02 16 1 -6 13.72 0.94 16 -1 -5 -0.07 0.26 -16 1 5 0.30 0.24 -16 -1 5 0.49 0.22 16 -1 -5 -0.10 0.16 16 1 -5 0.08 0.14 16 1 -4 0.59 0.28 16 -1 -4 0.27 0.22 -16 1 4 1.19 0.35 -16 -1 4 1.02 0.32 16 -1 -4 1.11 0.26 16 1 -3 0.26 0.23 16 -1 -3 0.72 0.27 -16 1 3 0.41 0.28 -16 -1 3 0.94 0.31 -16 1 3 1.01 0.26 16 1 -2 2.72 0.45 16 -1 -2 2.82 0.46 -16 1 2 2.55 0.45 -16 -1 2 2.17 0.42 -16 1 2 2.17 0.36 16 1 -1 13.59 0.99 16 -1 -1 11.01 0.92 -16 1 1 13.57 0.96 -16 -1 1 13.30 0.96 -16 1 1 12.18 0.85 -16 1 0 1.23 0.32 -16 -1 0 0.77 0.28 -16 1 0 0.83 0.25 -16 -1 -1 -0.30 0.18 -16 1 -1 0.05 0.19 -16 -1 -1 -0.10 0.18 -16 1 -1 0.12 0.17 -16 1 -2 29.74 1.37 -16 -1 -2 23.78 1.23 -16 1 -3 8.38 0.61 -16 1 -4 13.01 0.75 16 -2 -15 0.52 0.16 16 2 -15 0.69 0.16 -16 2 14 9.61 0.65 -16 -2 14 10.84 0.67 16 -2 -14 11.51 0.75 16 2 -14 11.33 0.73 16 2 -14 10.22 0.65 -16 2 13 14.79 0.88 -16 -2 13 16.16 0.91 16 2 -13 16.85 0.97 -16 2 12 10.32 0.72 -16 -2 12 9.67 0.72 16 -2 -12 10.93 0.79 16 2 -12 10.92 0.77 16 2 -12 8.91 0.63 -16 2 11 41.71 1.87 -16 -2 11 39.43 1.86 16 -2 -11 45.05 1.99 16 2 -11 44.49 1.95 -16 2 10 0.09 0.19 -16 -2 10 0.61 0.25 16 -2 -10 0.52 0.23 16 2 -10 0.43 0.22 -16 2 9 31.79 1.67 -16 -2 9 32.39 1.70 16 -2 -9 36.85 1.78 16 2 -9 34.18 1.69 16 -2 -8 6.06 0.66 16 2 -8 7.26 0.69 -16 2 8 6.72 0.63 -16 -2 8 7.73 0.68 16 -2 -8 7.25 0.67 16 2 -8 7.93 0.66 16 -2 -7 18.52 1.23 16 2 -7 18.60 1.21 -16 2 7 19.69 1.19 -16 -2 7 18.94 1.19 16 -2 -7 19.24 1.18 16 2 -7 21.40 1.15 -16 2 6 0.25 0.21 -16 -2 6 0.05 0.26 -16 2 6 0.09 0.18 16 -2 -6 -0.06 0.24 16 -2 -6 0.15 0.20 16 2 -6 -0.04 0.13 -16 2 5 0.46 0.21 -16 -2 5 0.26 0.23 -16 2 5 0.14 0.18 16 -2 -5 -0.06 0.24 16 2 -5 -0.40 0.25 16 -2 -5 0.41 0.20 -16 2 4 0.30 0.19 -16 -2 4 0.05 0.21 -16 2 4 0.05 0.19 16 -2 -4 -0.06 0.25 16 -2 -4 -0.04 0.15 -16 2 3 7.11 0.63 -16 -2 3 7.29 0.65 -16 2 3 6.60 0.60 16 -2 -3 4.95 0.46 -16 2 2 1.37 0.32 -16 -2 2 1.30 0.31 -16 2 2 1.99 0.35 -16 2 1 15.48 0.98 -16 -2 1 14.47 0.98 -16 2 1 17.46 1.03 -16 2 0 14.59 0.92 -16 -2 0 13.83 0.91 -16 2 0 15.36 0.94 -16 -2 -1 0.35 0.18 -16 2 -1 0.40 0.18 -16 -2 -2 4.54 0.43 -16 2 -2 5.23 0.48 -16 2 -3 0.72 0.18 16 -3 -14 6.62 0.47 16 3 -14 6.06 0.46 16 3 -13 6.48 0.51 16 -3 -12 1.08 0.24 16 3 -12 0.95 0.21 16 -3 -12 1.21 0.21 16 -3 -11 0.34 0.18 16 3 -11 0.11 0.14 16 3 -10 2.65 0.35 -16 3 10 2.12 0.27 16 3 -9 6.32 0.52 -16 3 9 5.46 0.46 16 -3 -8 6.34 0.57 16 3 -8 4.60 0.44 -16 3 8 5.50 0.46 -16 3 8 4.99 0.47 16 -3 -7 1.79 0.33 16 3 -7 1.43 0.23 -16 3 7 1.82 0.28 -16 3 7 1.82 0.30 16 -3 -6 45.33 1.95 -16 3 6 42.22 1.90 16 -3 -5 0.51 0.21 -16 3 5 0.87 0.22 -16 3 5 0.63 0.20 16 -3 -4 1.16 0.22 -16 3 4 0.85 0.23 -16 3 4 0.81 0.25 16 -3 -3 0.88 0.19 -16 3 3 1.39 0.25 -16 3 3 1.18 0.27 -16 3 2 8.72 0.63 16 -3 -2 7.70 0.55 -16 3 1 3.68 0.41 16 -3 -1 2.65 0.33 -16 -3 0 1.87 0.29 -16 3 0 1.82 0.28 -16 -3 -1 5.18 0.45 -16 3 -1 4.39 0.38 -16 -3 -2 10.25 0.62 16 -4 -11 2.18 0.27 16 -4 -10 6.41 0.49 16 -4 -10 4.60 0.41 16 -4 -9 0.54 0.18 16 -4 -9 0.23 0.14 16 -4 -8 0.75 0.19 -16 4 8 0.34 0.14 16 -4 -7 2.88 0.33 -16 4 7 2.18 0.29 16 -4 -7 2.90 0.37 16 -4 -6 1.90 0.27 -16 4 6 1.52 0.26 16 -4 -6 2.05 0.30 16 -4 -6 2.07 0.31 -16 4 5 7.81 0.58 16 -4 -5 8.90 0.63 16 -4 -5 8.53 0.60 -16 4 4 2.20 0.30 16 -4 -4 1.99 0.28 16 -4 -4 2.42 0.31 16 -4 -3 0.19 0.11 16 -4 -3 0.39 0.14 -16 -4 3 0.46 0.16 -16 4 3 0.61 0.18 -17 0 12 3.44 0.35 17 0 -12 3.29 0.34 -17 0 11 -0.17 0.15 17 0 -11 0.03 0.11 -17 0 10 52.82 2.24 17 0 -10 51.55 2.19 -17 0 9 0.04 0.17 17 0 -9 -0.03 0.11 -17 0 8 79.96 3.07 17 0 -8 69.49 2.90 -17 0 7 0.24 0.16 17 0 -7 -0.03 0.10 -17 0 6 0.40 0.19 -17 0 5 0.52 0.17 -17 0 4 8.83 0.66 -17 0 3 0.19 0.16 -17 0 2 2.31 0.32 -17 1 12 35.29 1.56 -17 -1 12 34.00 1.55 17 -1 -12 40.25 1.62 17 1 -12 36.43 1.57 -17 1 11 0.41 0.15 -17 -1 11 0.33 0.15 17 -1 -11 0.72 0.18 17 1 -11 0.61 0.17 -17 1 10 0.52 0.17 -17 -1 10 0.59 0.18 17 -1 -10 0.47 0.16 17 1 -10 0.59 0.16 -17 1 9 9.78 0.65 -17 -1 9 8.95 0.64 17 -1 -9 8.81 0.60 17 1 -9 7.78 0.54 -17 1 8 0.22 0.17 -17 -1 8 0.15 0.16 17 -1 -8 0.24 0.13 -17 1 7 13.17 0.80 -17 -1 7 13.35 0.81 17 -1 -7 10.79 0.67 -17 1 6 0.70 0.22 -17 -1 6 1.16 0.24 -17 1 5 0.22 0.18 -17 -1 5 0.22 0.16 -17 1 4 11.24 0.74 -17 -1 4 11.71 0.76 -17 1 3 73.96 3.03 -17 -1 3 76.45 3.04 -17 1 2 0.09 0.12 -17 -1 2 -0.06 0.12 17 -2 -10 4.89 0.40 17 -2 -9 42.48 1.80 17 -2 -8 2.18 0.25 -17 -2 7 0.48 0.16 -17 -2 6 0.05 0.12 0 0 0 0.00 0.00 TITL gro20_02 in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 13.841350 8.990123 21.867993 90.0000 103.6831 90.0000 ZERR 1.00 0.000093 0.000062 0.000151 0.0000 0.0007 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O Cl UNIT 120.00 104.00 24.00 4.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 69799 _shelx_res_file ; TITL gro20_02_a.res in P2(1)/c gro20_02.res created by SHELXL-2018/3 at 15:52:50 on 11-Jan-2021 REM Old TITL gro20_02 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.108, Rweak 0.004, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C31 N3 O3 Cl2 CELL 1.54184 13.8413 8.9901 21.868 90 103.683 90 ZERR 4 0.0001 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N O UNIT 120 104 8 16 12 EQIV $1 -1+X,+Y,+Z EQIV $2 -1+X,1.5-Y,0.5+Z EQIV $3 +X,1+Y,+Z L.S. 10 PLAN 20 CONF HTAB O1 Cl1 HTAB O1 N1 HTAB O2 O3 HTAB O3 N2_$1 HTAB O3 N3_$2 HTAB C8 N4_$3 BOND $H list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.034900 1.098400 EXTI 0.000408 FVAR 0.24214 N1 4 0.486829 0.557171 0.363008 11.00000 0.02004 0.02337 = 0.03589 -0.01045 0.01318 -0.00409 N2 4 1.040963 0.665900 0.469468 11.00000 0.02340 0.02061 = 0.01924 -0.00179 0.00501 0.00118 N3 4 0.989349 0.523612 0.124577 11.00000 0.02142 0.02253 = 0.01955 -0.00248 0.00893 -0.00447 N4 4 0.721662 -0.194307 0.237061 11.00000 0.02579 0.01716 = 0.02917 -0.00148 0.00811 0.00031 C7 1 0.748417 0.355082 0.324968 11.00000 0.01722 0.01429 = 0.01741 0.00073 0.00684 0.00042 AFIX 13 H7 2 0.777509 0.287363 0.359542 11.00000 -1.20000 AFIX 0 C8 1 0.829669 0.466102 0.314601 11.00000 0.01667 0.01464 = 0.01593 0.00015 0.00648 0.00053 AFIX 13 H8 2 0.796929 0.548751 0.288522 11.00000 -1.20000 AFIX 0 C9 1 0.861243 0.348705 0.271317 11.00000 0.01590 0.01466 = 0.01699 0.00013 0.00571 0.00113 AFIX 13 H9 2 0.909097 0.279966 0.297019 11.00000 -1.20000 AFIX 0 C10 1 0.753879 0.282372 0.261381 11.00000 0.01661 0.01528 = 0.01736 0.00005 0.00677 0.00109 AFIX 13 H10 2 0.708458 0.333244 0.226462 11.00000 -1.20000 AFIX 0 C11 1 0.653156 0.417452 0.335383 11.00000 0.01780 0.01378 = 0.02090 -0.00401 0.00795 -0.00267 C12 1 0.596307 0.519421 0.293887 11.00000 0.01789 0.01968 = 0.02020 -0.00396 0.00557 -0.00062 AFIX 43 H12 2 0.612815 0.542909 0.256205 11.00000 -1.20000 AFIX 0 C13 1 0.514906 0.585261 0.309553 11.00000 0.01821 0.02376 = 0.02799 -0.00716 0.00450 0.00048 AFIX 43 H13 2 0.477614 0.652819 0.281358 11.00000 -1.20000 AFIX 0 C14 1 0.539279 0.455325 0.401489 11.00000 0.02930 0.02201 = 0.03272 -0.00620 0.02029 -0.00684 AFIX 43 H14 2 0.519654 0.431528 0.438139 11.00000 -1.20000 AFIX 0 C15 1 0.621479 0.383297 0.389570 11.00000 0.02815 0.01879 = 0.02608 0.00018 0.01428 -0.00157 AFIX 43 H15 2 0.655279 0.312513 0.417647 11.00000 -1.20000 AFIX 0 C16 1 0.904038 0.528710 0.369986 11.00000 0.01987 0.01404 = 0.01641 0.00232 0.00667 -0.00011 C17 1 1.006077 0.511298 0.377334 11.00000 0.02086 0.01964 = 0.01902 -0.00187 0.00766 0.00230 AFIX 43 H17 2 1.030444 0.453148 0.349162 11.00000 -1.20000 AFIX 0 C18 1 1.071120 0.581316 0.426983 11.00000 0.01916 0.02377 = 0.02198 -0.00139 0.00581 0.00222 AFIX 43 H18 2 1.139054 0.569010 0.431024 11.00000 -1.20000 AFIX 0 C19 1 0.942647 0.679432 0.462876 11.00000 0.02559 0.01954 = 0.01968 -0.00163 0.00857 0.00315 AFIX 43 H19 2 0.920320 0.736066 0.492367 11.00000 -1.20000 AFIX 0 C20 1 0.872371 0.614061 0.414748 11.00000 0.01936 0.02032 = 0.02060 -0.00024 0.00811 0.00225 AFIX 43 H20 2 0.804895 0.626918 0.412307 11.00000 -1.20000 AFIX 0 C21 1 0.901977 0.404074 0.217600 11.00000 0.01616 0.01547 = 0.01528 -0.00302 0.00518 -0.00266 C22 1 0.991596 0.349974 0.208276 11.00000 0.01860 0.01778 = 0.02199 -0.00132 0.00686 0.00105 AFIX 43 H22 2 1.024248 0.272588 0.232997 11.00000 -1.20000 AFIX 0 C23 1 1.031807 0.412245 0.161900 11.00000 0.01991 0.02262 = 0.02519 -0.00368 0.01034 -0.00018 AFIX 43 H23 2 1.091732 0.374437 0.156420 11.00000 -1.20000 AFIX 0 C24 1 0.901807 0.573300 0.132588 11.00000 0.02108 0.02082 = 0.01740 0.00100 0.00523 -0.00070 AFIX 43 H24 2 0.870270 0.649277 0.106491 11.00000 -1.20000 AFIX 0 C25 1 0.855643 0.517719 0.177625 11.00000 0.01658 0.02041 = 0.01924 0.00009 0.00588 0.00120 AFIX 43 H25 2 0.794676 0.555583 0.181167 11.00000 -1.20000 AFIX 0 C26 1 0.742323 0.116823 0.253619 11.00000 0.01339 0.01652 = 0.01990 0.00008 0.00362 0.00100 C27 1 0.711178 0.027473 0.297291 11.00000 0.01955 0.01901 = 0.02177 -0.00046 0.00852 -0.00009 AFIX 43 H27 2 0.696712 0.069356 0.332980 11.00000 -1.20000 AFIX 0 C28 1 0.701931 -0.124882 0.287011 11.00000 0.02293 0.01912 = 0.02661 0.00176 0.00973 -0.00154 AFIX 43 H28 2 0.680696 -0.182433 0.316669 11.00000 -1.20000 AFIX 0 C29 1 0.751277 -0.106524 0.195321 11.00000 0.02660 0.02126 = 0.02366 -0.00324 0.00833 0.00108 AFIX 43 H29 2 0.765263 -0.151225 0.160039 11.00000 -1.20000 AFIX 0 C30 1 0.762378 0.046264 0.201337 11.00000 0.02151 0.01928 = 0.02048 0.00064 0.00744 0.00058 AFIX 43 H30 2 0.783047 0.101212 0.170715 11.00000 -1.20000 AFIX 0 Cl1 3 0.503559 0.917588 0.372197 11.00000 0.02563 0.02632 = 0.02709 -0.00316 0.01592 -0.00045 Cl2 3 0.324125 1.338815 0.480802 11.00000 0.03560 0.01772 = 0.03833 -0.00530 0.01737 -0.00042 O1 5 0.372693 0.704826 0.429397 11.00000 0.03131 0.01880 = 0.03776 -0.00389 0.02210 0.00104 AFIX 147 H1 2 0.409306 0.690700 0.405462 11.00000 -1.50000 AFIX 0 O2 5 0.226197 1.089063 0.525819 11.00000 0.02671 0.02020 = 0.03108 -0.00327 0.01738 0.00147 AFIX 147 H2 2 0.196131 1.017136 0.535095 11.00000 -1.50000 AFIX 0 C1 1 0.419178 0.963165 0.416901 11.00000 0.01734 0.02379 = 0.01737 -0.00154 0.00704 0.00064 C2 1 0.406068 1.111775 0.429424 11.00000 0.02108 0.02089 = 0.02184 -0.00049 0.00676 -0.00244 AFIX 43 H2A 2 0.440806 1.184613 0.413281 11.00000 -1.20000 AFIX 0 C3 1 0.341254 1.151761 0.465966 11.00000 0.02125 0.01769 = 0.02174 -0.00264 0.00562 0.00111 C4 1 0.288266 1.043769 0.490482 11.00000 0.01773 0.02260 = 0.01786 -0.00129 0.00556 0.00230 C5 1 0.300791 0.895735 0.476034 11.00000 0.01948 0.01914 = 0.02077 0.00121 0.00799 0.00122 AFIX 43 H5 2 0.264373 0.823292 0.491077 11.00000 -1.20000 AFIX 0 C6 1 0.366260 0.852028 0.439665 11.00000 0.01907 0.01856 = 0.01962 -0.00112 0.00546 0.00171 AFIX 6 O3 5 0.127876 0.870862 0.559894 11.00000 0.01990 0.02407 = 0.02121 -0.00530 0.00845 -0.00078 H3A 2 0.102475 0.805683 0.532673 11.00000 -1.50000 H3B 2 0.080836 0.895254 0.576823 11.00000 -1.50000 AFIX 0 HKLF 4 REM gro20_02_a.res in P2(1)/c REM wR2 = 0.078347, GooF = S = 1.09157, Restrained GooF = 1.09157 for all data REM R1 = 0.029649 for 5221 Fo > 4sig(Fo) and 0.030911 for all 5515 data REM 358 parameters refined using 0 restraints END WGHT 0.0349 1.0984 REM Highest difference peak 0.342, deepest hole -0.235, 1-sigma level 0.043 Q1 1 0.8775 0.3758 0.2412 11.00000 0.05 0.34 Q2 1 0.7468 0.1980 0.2576 11.00000 0.05 0.29 Q3 1 0.4051 0.9045 0.4336 11.00000 0.05 0.27 Q4 1 0.7852 0.4175 0.3226 11.00000 0.05 0.26 Q5 1 0.3848 0.9124 0.4199 11.00000 0.05 0.26 Q6 1 0.6347 0.4817 0.3207 11.00000 0.05 0.26 Q7 1 0.3370 0.8827 0.4611 11.00000 0.05 0.25 Q8 1 0.8832 0.5328 0.1579 11.00000 0.05 0.25 Q9 1 0.6946 0.3877 0.3248 11.00000 0.05 0.25 Q10 1 0.8654 0.4876 0.3408 11.00000 0.05 0.25 Q11 1 0.6338 0.4041 0.3604 11.00000 0.05 0.24 Q12 1 0.8881 0.5502 0.3967 11.00000 0.05 0.24 Q13 1 0.7433 0.3154 0.2937 11.00000 0.05 0.24 Q14 1 0.8805 0.4625 0.1985 11.00000 0.05 0.24 Q15 1 0.3597 1.1330 0.4423 11.00000 0.05 0.24 Q16 1 0.8048 0.3070 0.2598 11.00000 0.05 0.23 Q17 1 0.3168 1.0998 0.4812 11.00000 0.05 0.23 Q18 1 0.8548 0.4157 0.2940 11.00000 0.05 0.22 Q19 1 0.7409 0.0770 0.2804 11.00000 0.05 0.21 Q20 1 1.0386 0.5733 0.3960 11.00000 0.05 0.21 ; _shelx_res_checksum 87494 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 N N1 0.48683(8) 0.55717(13) 0.36301(6) 0.0253(2) Uani d 1 . . N N2 1.04096(8) 0.66590(12) 0.46947(5) 0.0211(2) Uani d 1 . . N N3 0.98935(8) 0.52361(12) 0.12458(5) 0.0205(2) Uani d 1 . . N N4 0.72166(8) -0.19431(12) 0.23706(5) 0.0238(2) Uani d 1 . . C C7 0.74842(8) 0.35508(13) 0.32497(5) 0.0158(2) Uani d 1 . . H H7 0.777509 0.287363 0.359542 0.019 Uiso calc 1 . . C C8 0.82967(8) 0.46610(13) 0.31460(5) 0.0153(2) Uani d 1 . . H H8 0.796929 0.548751 0.288522 0.018 Uiso calc 1 . . C C9 0.86124(8) 0.34871(13) 0.27132(5) 0.0155(2) Uani d 1 . . H H9 0.909097 0.279966 0.297019 0.019 Uiso calc 1 . . C C10 0.75388(8) 0.28237(13) 0.26138(5) 0.0160(2) Uani d 1 . . H H10 0.708458 0.333244 0.226462 0.019 Uiso calc 1 . . C C11 0.65316(9) 0.41745(13) 0.33538(6) 0.0169(2) Uani d 1 . . C C12 0.59631(9) 0.51942(14) 0.29389(6) 0.0191(2) Uani d 1 . . H H12 0.612815 0.542909 0.256205 0.023 Uiso calc 1 . . C C13 0.51491(9) 0.58526(15) 0.30955(6) 0.0235(3) Uani d 1 . . H H13 0.477614 0.652819 0.281358 0.028 Uiso calc 1 . . C C14 0.53928(10) 0.45533(15) 0.40149(6) 0.0258(3) Uani d 1 . . H H14 0.519654 0.431528 0.438139 0.031 Uiso calc 1 . . C C15 0.62148(10) 0.38330(14) 0.38957(6) 0.0230(3) Uani d 1 . . H H15 0.655279 0.312513 0.417647 0.028 Uiso calc 1 . . C C16 0.90404(9) 0.52871(13) 0.36999(5) 0.0164(2) Uani d 1 . . C C17 1.00608(9) 0.51130(14) 0.37733(5) 0.0194(2) Uani d 1 . . H H17 1.030444 0.453148 0.349162 0.023 Uiso calc 1 . . C C18 1.07112(9) 0.58132(14) 0.42698(6) 0.0215(3) Uani d 1 . . H H18 1.139054 0.569010 0.431024 0.026 Uiso calc 1 . . C C19 0.94265(9) 0.67943(14) 0.46288(6) 0.0211(2) Uani d 1 . . H H19 0.920320 0.736066 0.492367 0.025 Uiso calc 1 . . C C20 0.87237(9) 0.61406(14) 0.41475(6) 0.0195(2) Uani d 1 . . H H20 0.804895 0.626918 0.412307 0.023 Uiso calc 1 . . C C21 0.90198(8) 0.40407(13) 0.21760(5) 0.0154(2) Uani d 1 . . C C22 0.99160(9) 0.34997(14) 0.20828(6) 0.0191(2) Uani d 1 . . H H22 1.024248 0.272588 0.232997 0.023 Uiso calc 1 . . C C23 1.03181(9) 0.41224(14) 0.16190(6) 0.0217(3) Uani d 1 . . H H23 1.091732 0.374437 0.156420 0.026 Uiso calc 1 . . C C24 0.90181(9) 0.57330(14) 0.13259(6) 0.0197(2) Uani d 1 . . H H24 0.870270 0.649277 0.106491 0.024 Uiso calc 1 . . C C25 0.85564(9) 0.51772(14) 0.17763(5) 0.0185(2) Uani d 1 . . H H25 0.794676 0.555583 0.181167 0.022 Uiso calc 1 . . C C26 0.74232(8) 0.11682(13) 0.25362(5) 0.0167(2) Uani d 1 . . C C27 0.71118(9) 0.02747(14) 0.29729(6) 0.0195(2) Uani d 1 . . H H27 0.696712 0.069356 0.332980 0.023 Uiso calc 1 . . C C28 0.70193(9) -0.12488(14) 0.28701(6) 0.0222(3) Uani d 1 . . H H28 0.680696 -0.182433 0.316669 0.027 Uiso calc 1 . . C C29 0.75128(10) -0.10652(15) 0.19532(6) 0.0234(3) Uani d 1 . . H H29 0.765263 -0.151225 0.160039 0.028 Uiso calc 1 . . C C30 0.76238(9) 0.04626(14) 0.20134(6) 0.0200(2) Uani d 1 . . H H30 0.783047 0.101212 0.170715 0.024 Uiso calc 1 . . Cl Cl1 0.50356(2) 0.91759(4) 0.37220(2) 0.02473(9) Uani d 1 . . Cl Cl2 0.32412(2) 1.33881(3) 0.48080(2) 0.02911(9) Uani d 1 . . O O1 0.37269(7) 0.70483(10) 0.42940(5) 0.0270(2) Uani d 1 . . H H1 0.409306 0.690700 0.405462 0.040 Uiso calc 1 . . O O2 0.22620(7) 1.08906(10) 0.52582(4) 0.0242(2) Uani d 1 . . H H2 0.196131 1.017136 0.535095 0.036 Uiso calc 1 . . C C1 0.41918(9) 0.96317(14) 0.41690(5) 0.0190(2) Uani d 1 . . C C2 0.40607(9) 1.11178(14) 0.42942(6) 0.0210(2) Uani d 1 . . H H2A 0.440806 1.184613 0.413281 0.025 Uiso calc 1 . . C C3 0.34125(9) 1.15176(14) 0.46597(6) 0.0201(2) Uani d 1 . . C C4 0.28827(9) 1.04377(14) 0.49048(5) 0.0192(2) Uani d 1 . . C C5 0.30079(9) 0.89574(14) 0.47603(6) 0.0193(2) Uani d 1 . . H H5 0.264373 0.823292 0.491077 0.023 Uiso calc 1 . . C C6 0.36626(9) 0.85203(14) 0.43967(6) 0.0189(2) Uani d 1 . . O O3 0.12788(6) 0.87086(10) 0.55989(4) 0.02113(18) Uani d 1 . . H H3A 0.102475 0.805683 0.532673 0.032 Uiso d 1 . . H H3B 0.080836 0.895254 0.576823 0.032 Uiso d 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 N1 0.0200(5) 0.0234(6) 0.0359(6) -0.0041(4) 0.0132(5) -0.0104(5) N2 0.0234(5) 0.0206(5) 0.0192(5) 0.0012(4) 0.0050(4) -0.0018(4) N3 0.0214(5) 0.0225(6) 0.0195(5) -0.0045(4) 0.0089(4) -0.0025(4) N4 0.0258(5) 0.0172(5) 0.0292(6) 0.0003(4) 0.0081(4) -0.0015(4) C7 0.0172(5) 0.0143(5) 0.0174(5) 0.0004(4) 0.0068(4) 0.0007(4) C8 0.0167(5) 0.0146(6) 0.0159(5) 0.0005(4) 0.0065(4) 0.0001(4) C9 0.0159(5) 0.0147(6) 0.0170(5) 0.0011(4) 0.0057(4) 0.0001(4) C10 0.0166(5) 0.0153(6) 0.0174(5) 0.0011(4) 0.0068(4) 0.0000(4) C11 0.0178(5) 0.0138(6) 0.0209(6) -0.0027(4) 0.0080(4) -0.0040(4) C12 0.0179(5) 0.0197(6) 0.0202(6) -0.0006(4) 0.0056(4) -0.0040(4) C13 0.0182(6) 0.0238(7) 0.0280(6) 0.0005(5) 0.0045(5) -0.0072(5) C14 0.0293(7) 0.0220(7) 0.0327(7) -0.0068(5) 0.0203(6) -0.0062(5) C15 0.0282(6) 0.0188(6) 0.0261(6) -0.0016(5) 0.0143(5) 0.0002(5) C16 0.0199(6) 0.0140(6) 0.0164(5) -0.0001(4) 0.0067(4) 0.0023(4) C17 0.0209(6) 0.0196(6) 0.0190(6) 0.0023(5) 0.0077(5) -0.0019(4) C18 0.0192(6) 0.0238(6) 0.0220(6) 0.0022(5) 0.0058(5) -0.0014(5) C19 0.0256(6) 0.0195(6) 0.0197(6) 0.0031(5) 0.0086(5) -0.0016(5) C20 0.0194(6) 0.0203(6) 0.0206(6) 0.0023(5) 0.0081(5) -0.0002(5) C21 0.0162(5) 0.0155(6) 0.0153(5) -0.0027(4) 0.0052(4) -0.0030(4) C22 0.0186(5) 0.0178(6) 0.0220(6) 0.0010(4) 0.0069(4) -0.0013(4) C23 0.0199(6) 0.0226(6) 0.0252(6) -0.0002(5) 0.0103(5) -0.0037(5) C24 0.0211(6) 0.0208(6) 0.0174(5) -0.0007(5) 0.0052(4) 0.0010(4) C25 0.0166(5) 0.0204(6) 0.0192(5) 0.0012(4) 0.0059(4) 0.0001(4) C26 0.0134(5) 0.0165(6) 0.0199(6) 0.0010(4) 0.0036(4) 0.0001(4) C27 0.0195(6) 0.0190(6) 0.0218(6) -0.0001(5) 0.0085(5) -0.0005(5) C28 0.0229(6) 0.0191(6) 0.0266(6) -0.0015(5) 0.0097(5) 0.0018(5) C29 0.0266(6) 0.0213(6) 0.0237(6) 0.0011(5) 0.0083(5) -0.0032(5) C30 0.0215(6) 0.0193(6) 0.0205(6) 0.0006(5) 0.0074(5) 0.0006(5) Cl1 0.02563(16) 0.02632(17) 0.02709(16) -0.00045(11) 0.01592(12) -0.00316(11) Cl2 0.03560(18) 0.01772(16) 0.03833(18) -0.00042(12) 0.01737(14) -0.00530(12) O1 0.0313(5) 0.0188(5) 0.0378(5) 0.0010(4) 0.0221(4) -0.0039(4) O2 0.0267(5) 0.0202(5) 0.0311(5) 0.0015(4) 0.0174(4) -0.0033(4) C1 0.0173(5) 0.0238(6) 0.0174(5) 0.0006(5) 0.0070(4) -0.0015(5) C2 0.0211(6) 0.0209(6) 0.0218(6) -0.0024(5) 0.0068(5) -0.0005(5) C3 0.0212(6) 0.0177(6) 0.0217(6) 0.0011(5) 0.0056(5) -0.0026(5) C4 0.0177(5) 0.0226(6) 0.0179(5) 0.0023(5) 0.0056(4) -0.0013(5) C5 0.0195(6) 0.0191(6) 0.0208(6) 0.0012(5) 0.0080(4) 0.0012(4) C6 0.0191(5) 0.0186(6) 0.0196(6) 0.0017(4) 0.0055(4) -0.0011(4) O3 0.0199(4) 0.0241(5) 0.0212(4) -0.0008(3) 0.0085(3) -0.0053(3) 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 5 5 -6 0.0767 4 -3 -12 0.0952 -1 -6 -3 0.0849 -3 -5 2 0.0828 -6 -3 10 0.0692 -6 1 13 0.0938 7 0 7 0.0671 3 -5 0 0.0930 0 -6 -4 0.0879 1 5 4 0.1030 -6 4 -4 0.0627 -7 -3 0 0.0663 -5 5 4 0.0970 9 1 -1 0.0609 9 -2 -3 0.0694 -1 1 14 0.0930 1 -2 -14 0.0773 1 5 -5 0.0745 1 1 -14 0.0735 -5 -1 -10 0.0570 -5 1 -9 0.0580 -4 5 -5 0.0628 -7 -2 -3 0.0520 -8 1 -1 0.0488 4 0 10 0.0694 6 -1 -12 0.0830 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 C14 N1 C13 . . 116.88(11) ? C19 N2 C18 . . 116.85(11) ? C23 N3 C24 . . 116.74(10) ? C28 N4 C29 . . 115.73(11) ? C8 C7 H7 . . 109.3 ? C10 C7 H7 . . 109.3 ? C10 C7 C8 . . 87.12(8) ? C11 C7 H7 . . 109.3 ? C11 C7 C8 . . 118.24(10) ? C11 C7 C10 . . 121.59(10) ? C7 C8 H8 . . 108.6 ? C9 C8 C7 . . 88.29(8) ? C9 C8 H8 . . 108.6 ? C16 C8 C7 . . 120.20(9) ? C16 C8 H8 . . 108.6 ? C16 C8 C9 . . 120.67(9) ? C8 C9 H9 . . 109.2 ? C8 C9 C10 . . 87.06(8) ? C10 C9 H9 . . 109.2 ? C21 C9 C8 . . 117.67(10) ? C21 C9 H9 . . 109.2 ? C21 C9 C10 . . 122.42(9) ? C7 C10 C9 . . 87.77(8) ? C7 C10 H10 . . 110.0 ? C9 C10 H10 . . 110.0 ? C26 C10 C7 . . 119.43(10) ? C26 C10 C9 . . 117.68(9) ? C26 C10 H10 . . 110.0 ? C12 C11 C7 . . 121.88(10) ? C15 C11 C7 . . 120.83(11) ? C15 C11 C12 . . 117.14(11) ? C11 C12 H12 . . 120.4 ? C13 C12 C11 . . 119.11(11) ? C13 C12 H12 . . 120.4 ? N1 C13 C12 . . 123.76(13) ? N1 C13 H13 . . 118.1 ? C12 C13 H13 . . 118.1 ? N1 C14 H14 . . 118.3 ? N1 C14 C15 . . 123.34(12) ? C15 C14 H14 . . 118.3 ? C11 C15 H15 . . 120.2 ? C14 C15 C11 . . 119.66(12) ? C14 C15 H15 . . 120.2 ? C17 C16 C8 . . 122.30(10) ? C17 C16 C20 . . 117.38(11) ? C20 C16 C8 . . 120.24(10) ? C16 C17 H17 . . 120.3 ? C18 C17 C16 . . 119.50(11) ? C18 C17 H17 . . 120.3 ? N2 C18 C17 . . 123.29(11) ? N2 C18 H18 . . 118.4 ? C17 C18 H18 . . 118.4 ? N2 C19 H19 . . 118.1 ? N2 C19 C20 . . 123.83(11) ? C20 C19 H19 . . 118.1 ? C16 C20 H20 . . 120.4 ? C19 C20 C16 . . 119.13(11) ? C19 C20 H20 . . 120.4 ? C22 C21 C9 . . 120.73(11) ? C22 C21 C25 . . 117.18(11) ? C25 C21 C9 . . 121.96(10) ? C21 C22 H22 . . 120.2 ? C23 C22 C21 . . 119.50(11) ? C23 C22 H22 . . 120.2 ? N3 C23 C22 . . 123.71(11) ? N3 C23 H23 . . 118.1 ? C22 C23 H23 . . 118.1 ? N3 C24 H24 . . 118.2 ? N3 C24 C25 . . 123.69(11) ? C25 C24 H24 . . 118.2 ? C21 C25 H25 . . 120.4 ? C24 C25 C21 . . 119.13(11) ? C24 C25 H25 . . 120.4 ? C27 C26 C10 . . 122.42(11) ? C30 C26 C10 . . 120.52(11) ? C30 C26 C27 . . 117.06(11) ? C26 C27 H27 . . 120.3 ? C28 C27 C26 . . 119.31(11) ? C28 C27 H27 . . 120.3 ? N4 C28 C27 . . 124.20(12) ? N4 C28 H28 . . 117.9 ? C27 C28 H28 . . 117.9 ? N4 C29 H29 . . 117.9 ? N4 C29 C30 . . 124.30(12) ? C30 C29 H29 . . 117.9 ? C26 C30 H30 . . 120.3 ? C29 C30 C26 . . 119.40(11) ? C29 C30 H30 . . 120.3 ? C6 O1 H1 . . 109.5 ? C4 O2 H2 . . 109.5 ? C2 C1 Cl1 . . 118.37(9) ? C2 C1 C6 . . 121.00(11) ? C6 C1 Cl1 . . 120.63(10) ? C1 C2 H2A . . 120.0 ? C3 C2 C1 . . 119.91(12) ? C3 C2 H2A . . 120.0 ? C2 C3 Cl2 . . 119.66(10) ? C2 C3 C4 . . 120.80(12) ? C4 C3 Cl2 . . 119.53(9) ? O2 C4 C3 . . 118.27(11) ? O2 C4 C5 . . 123.45(11) ? C5 C4 C3 . . 118.26(11) ? C4 C5 H5 . . 118.9 ? C4 C5 C6 . . 122.16(11) ? C6 C5 H5 . . 118.9 ? O1 C6 C1 . . 125.53(11) ? O1 C6 C5 . . 116.64(11) ? C5 C6 C1 . . 117.84(11) ? H3A O3 H3B . . 104.5 ? 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 N1 C13 . 1.3402(17) ? N1 C14 . 1.3358(19) ? N2 C18 . 1.3413(16) ? N2 C19 . 1.3396(16) ? N3 C23 . 1.3368(17) ? N3 C24 . 1.3412(16) ? N4 C28 . 1.3410(17) ? N4 C29 . 1.3420(17) ? C7 H7 . 0.9800 ? C7 C8 . 1.5598(15) ? C7 C10 . 1.5544(15) ? C7 C11 . 1.4989(15) ? C8 H8 . 0.9800 ? C8 C9 . 1.5481(15) ? C8 C16 . 1.5012(16) ? C9 H9 . 0.9800 ? C9 C10 . 1.5679(15) ? C9 C21 . 1.5030(15) ? C10 H10 . 0.9800 ? C10 C26 . 1.5022(16) ? C11 C12 . 1.3947(17) ? C11 C15 . 1.3916(17) ? C12 H12 . 0.9300 ? C12 C13 . 1.3856(17) ? C13 H13 . 0.9300 ? C14 H14 . 0.9300 ? C14 C15 . 1.3864(18) ? C15 H15 . 0.9300 ? C16 C17 . 1.3920(16) ? C16 C20 . 1.3936(16) ? C17 H17 . 0.9300 ? C17 C18 . 1.3868(17) ? C18 H18 . 0.9300 ? C19 H19 . 0.9300 ? C19 C20 . 1.3838(18) ? C20 H20 . 0.9300 ? C21 C22 . 1.3916(16) ? C21 C25 . 1.3979(17) ? C22 H22 . 0.9300 ? C22 C23 . 1.3852(17) ? C23 H23 . 0.9300 ? C24 H24 . 0.9300 ? C24 C25 . 1.3877(16) ? C25 H25 . 0.9300 ? C26 C27 . 1.3921(16) ? C26 C30 . 1.3917(16) ? C27 H27 . 0.9300 ? C27 C28 . 1.3890(18) ? C28 H28 . 0.9300 ? C29 H29 . 0.9300 ? C29 C30 . 1.3849(18) ? C30 H30 . 0.9300 ? Cl1 C1 . 1.7401(12) ? Cl2 C3 . 1.7395(13) ? O1 H1 . 0.8200 ? O1 C6 . 1.3487(15) ? O2 H2 . 0.8200 ? O2 C4 . 1.3473(14) ? C1 C2 . 1.3843(18) ? C1 C6 . 1.3982(17) ? C2 H2A . 0.9300 ? C2 C3 . 1.3827(17) ? C3 C4 . 1.3978(18) ? C4 C5 . 1.3881(18) ? C5 H5 . 0.9300 ? C5 C6 . 1.3961(16) ? O3 H3A . 0.8499 ? O3 H3B . 0.8504 ? 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 C8 H8 N4 1_565 0.98 2.67 3.6375(16) 169.0 yes O1 H1 N1 . 0.82 1.98 2.7296(14) 151.4 yes O1 H1 Cl1 . 0.82 2.62 3.0945(10) 118.8 yes O2 H2 O3 . 0.82 1.78 2.5952(13) 175.2 yes O3 H3A N2 1_455 0.85 1.91 2.7617(14) 177.3 yes O3 H3B N3 4_476 0.85 1.96 2.8036(13) 169.9 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 N1 C14 C15 C11 . . . . 0.5(2) ? N2 C19 C20 C16 . . . . -0.02(19) ? N3 C24 C25 C21 . . . . 0.36(19) ? N4 C29 C30 C26 . . . . 0.2(2) ? C7 C8 C9 C10 . . . . 23.26(8) ? C7 C8 C9 C21 . . . . 148.66(10) ? C7 C8 C16 C17 . . . . 122.19(12) ? C7 C8 C16 C20 . . . . -61.13(15) ? C7 C10 C26 C27 . . . . 10.49(16) ? C7 C10 C26 C30 . . . . -169.79(10) ? C7 C11 C12 C13 . . . . -173.02(11) ? C7 C11 C15 C14 . . . . 172.73(11) ? C8 C7 C10 C9 . . . . 23.17(8) ? C8 C7 C10 C26 . . . . 143.96(10) ? C8 C7 C11 C12 . . . . 53.04(15) ? C8 C7 C11 C15 . . . . -122.43(12) ? C8 C9 C10 C7 . . . . -23.36(8) ? C8 C9 C10 C26 . . . . -145.69(10) ? C8 C9 C21 C22 . . . . 129.18(11) ? C8 C9 C21 C25 . . . . -46.63(15) ? C8 C16 C17 C18 . . . . 175.12(11) ? C8 C16 C20 C19 . . . . -175.38(11) ? C9 C8 C16 C17 . . . . 14.44(17) ? C9 C8 C16 C20 . . . . -168.89(11) ? C9 C10 C26 C27 . . . . 114.71(12) ? C9 C10 C26 C30 . . . . -65.58(14) ? C9 C21 C22 C23 . . . . -174.30(11) ? C9 C21 C25 C24 . . . . 174.07(11) ? C10 C7 C8 C9 . . . . -23.48(8) ? C10 C7 C8 C16 . . . . -148.44(10) ? C10 C7 C11 C12 . . . . -52.23(16) ? C10 C7 C11 C15 . . . . 132.30(12) ? C10 C9 C21 C22 . . . . -125.49(12) ? C10 C9 C21 C25 . . . . 58.70(16) ? C10 C26 C27 C28 . . . . 179.86(11) ? C10 C26 C30 C29 . . . . 179.92(11) ? C11 C7 C8 C9 . . . . -148.12(10) ? C11 C7 C8 C16 . . . . 86.92(13) ? C11 C7 C10 C9 . . . . 144.85(11) ? C11 C7 C10 C26 . . . . -94.36(13) ? C11 C12 C13 N1 . . . . 0.17(19) ? C12 C11 C15 C14 . . . . -2.95(18) ? C13 N1 C14 C15 . . . . 2.23(19) ? C14 N1 C13 C12 . . . . -2.60(19) ? C15 C11 C12 C13 . . . . 2.61(17) ? C16 C8 C9 C10 . . . . 147.83(10) ? C16 C8 C9 C21 . . . . -86.77(13) ? C16 C17 C18 N2 . . . . 0.4(2) ? C17 C16 C20 C19 . . . . 1.46(17) ? C18 N2 C19 C20 . . . . -1.23(19) ? C19 N2 C18 C17 . . . . 1.02(19) ? C20 C16 C17 C18 . . . . -1.65(18) ? C21 C9 C10 C7 . . . . -144.57(11) ? C21 C9 C10 C26 . . . . 93.09(13) ? C21 C22 C23 N3 . . . . 0.04(19) ? C22 C21 C25 C24 . . . . -1.88(17) ? C23 N3 C24 C25 . . . . 1.37(18) ? C24 N3 C23 C22 . . . . -1.58(18) ? C25 C21 C22 C23 . . . . 1.71(17) ? C26 C27 C28 N4 . . . . 0.32(19) ? C27 C26 C30 C29 . . . . -0.36(17) ? C28 N4 C29 C30 . . . . 0.28(19) ? C29 N4 C28 C27 . . . . -0.52(19) ? C30 C26 C27 C28 . . . . 0.14(17) ? Cl1 C1 C2 C3 . . . . -178.57(9) ? Cl1 C1 C6 O1 . . . . -1.12(18) ? Cl1 C1 C6 C5 . . . . 179.05(9) ? Cl2 C3 C4 O2 . . . . -0.90(16) ? Cl2 C3 C4 C5 . . . . 177.76(9) ? O2 C4 C5 C6 . . . . -179.51(11) ? C1 C2 C3 Cl2 . . . . -179.30(9) ? C1 C2 C3 C4 . . . . -0.15(19) ? C2 C1 C6 O1 . . . . 179.05(12) ? C2 C1 C6 C5 . . . . -0.78(18) ? C2 C3 C4 O2 . . . . 179.95(11) ? C2 C3 C4 C5 . . . . -1.39(18) ? C3 C4 C5 C6 . . . . 1.90(18) ? C4 C5 C6 O1 . . . . 179.32(11) ? C4 C5 C6 C1 . . . . -0.83(18) ? C6 C1 C2 C3 . . . . 1.26(19) ? _cod_database_fobs_code 2022323