#------------------------------------------------------------------------------ #$Date: 2018-02-14 10:11:25 +0200 (Wed, 14 Feb 2018) $ #$Revision: 206432 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/23/2242382.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_2242382 loop_ _publ_author_name 'Lastovickova, Dominika N.' 'La Scala, John J.' 'Sausa, Rosario C.' _publ_section_title ; Synthesis and crystal structures of (2E)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione and (2E)-1,4-bis(4-bromophenyl)but-2-ene-1,4-dione ; _journal_coeditor_code ZL2724 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 352 _journal_page_last 356 _journal_paper_doi 10.1107/S205698901800230X _journal_volume 74 _journal_year 2018 _chemical_formula_iupac 'C16 H10 Cl2 O2' _chemical_formula_moiety 'C16 H10 Cl2 O2' _chemical_formula_sum 'C16 H10 Cl2 O2' _chemical_formula_weight 305.14 _chemical_name_systematic ; (2E)-1,4-Bis(4-chlorophenyl)but-2-ene-1,4-dione ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _cell_angle_alpha 82.653(6) _cell_angle_beta 88.638(6) _cell_angle_gamma 84.601(7) _cell_formula_units_Z 1 _cell_length_a 3.9455(3) _cell_length_b 6.0809(5) _cell_length_c 14.6836(11) _cell_measurement_reflns_used 2009 _cell_measurement_temperature 298.00(10) _cell_measurement_theta_max 26.2700 _cell_measurement_theta_min 2.7840 _cell_volume 347.82(5) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2015) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; Mercury (Macrae et al., 2008) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298.00(10) _diffrn_detector_area_resol_mean 8.0945 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Agilent SuperNova, Dualflex, EosS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 5641 _diffrn_reflns_theta_full 26.000 _diffrn_reflns_theta_max 26.364 _diffrn_reflns_theta_min 2.798 _exptl_absorpt_coefficient_mu 0.463 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.92776 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Bourhis et al., 2015) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.457 _exptl_crystal_description irregular _exptl_crystal_F_000 156 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.178 _refine_diff_density_min -0.195 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 1416 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.155 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.1180P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0997 _refine_ls_wR_factor_ref 0.1036 _reflns_number_gt 1256 _reflns_number_total 1416 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zl2724sup1.cif _cod_data_source_block 1 _cod_database_code 2242382 _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 -2 276.28 4.78 0 0 -2 313.55 4.74 0 0 -3 37.81 1.39 0 0 -3 31.71 1.41 0 0 3 36.15 0.98 0 0 4 442.10 6.37 0 0 -4 436.14 7.59 0 0 -4 434.95 7.42 0 0 4 426.67 7.60 0 0 -5 76.54 2.71 0 0 5 75.32 1.87 0 0 5 71.64 2.68 0 0 -5 73.51 2.58 0 0 -6 153.71 4.24 0 0 6 158.30 4.49 0 0 -6 154.07 4.41 0 0 6 158.70 3.23 0 0 -7 484.61 9.59 0 0 7 492.38 9.75 0 0 -7 485.14 9.36 0 0 -8 53.12 2.69 0 0 8 54.21 2.86 0 0 -8 54.29 2.83 0 0 -9 194.54 5.75 0 0 9 206.97 6.18 0 0 9 197.03 6.12 0 0 -9 192.93 5.98 0 0 10 18.79 1.91 0 0 10 24.85 2.24 0 0 -10 20.04 1.83 0 0 11 1.47 0.69 0 0 11 2.51 0.99 0 0 -11 3.80 0.87 0 0 12 11.45 1.72 0 0 -12 13.21 1.65 0 0 12 11.60 1.75 0 0 13 465.96 12.45 0 0 -13 483.55 11.96 0 0 13 504.30 12.61 0 0 14 2.49 1.09 0 0 14 2.05 1.06 0 0 -14 0.09 0.47 0 0 15 3.99 1.33 0 0 -15 3.30 1.05 0 0 15 6.64 1.56 0 0 16 7.18 1.72 0 0 16 8.48 1.86 0 0 17 2.27 1.12 0 0 17 2.94 1.26 0 0 18 2.94 1.37 0 0 18 0.54 0.89 0 -1 17 18.93 2.77 0 -1 17 14.57 2.50 0 1 -17 15.77 2.50 0 -1 16 15.55 2.47 0 -1 16 13.10 2.26 0 1 -16 17.17 2.45 0 -1 15 4.67 1.38 0 -1 15 6.94 1.70 0 1 -15 4.45 1.27 0 -1 14 1.89 0.94 0 1 -14 2.11 0.85 0 1 -13 7.69 1.41 0 -1 13 10.08 1.77 0 -1 12 1.37 1.02 0 1 -12 0.19 0.59 0 1 -11 108.11 5.21 0 -1 11 120.35 5.40 0 1 -11 116.32 5.30 0 1 -11 112.72 5.14 0 -1 10 37.88 2.86 0 1 -10 35.54 2.81 0 1 -10 39.40 2.87 0 1 -10 38.34 2.80 0 1 -9 141.52 5.38 0 1 -9 138.60 5.36 0 1 -9 140.12 5.25 0 1 -9 122.66 3.53 0 -1 9 143.47 5.33 0 -1 9 140.88 3.61 0 1 -8 14.52 1.62 0 1 -8 15.63 1.73 0 1 -8 15.25 1.64 0 1 -8 13.22 1.03 0 -1 8 15.17 1.05 0 -1 7 31.35 1.48 0 1 -7 29.40 1.49 0 1 -7 30.64 2.20 0 1 -7 31.93 2.22 0 1 -7 32.40 2.28 0 -1 6 1149.21 16.33 0 1 -6 1127.19 18.46 0 1 -6 1142.59 16.45 0 1 -6 1154.10 18.55 0 -1 5 400.58 6.89 0 1 -5 398.37 6.96 0 1 -5 411.95 8.34 0 1 -5 410.99 8.27 0 -1 5 424.11 6.84 0 -1 4 1034.12 14.58 0 -1 4 1040.95 14.34 0 1 -4 1038.56 15.91 0 1 -4 1034.58 14.69 0 1 -3 542.01 9.14 0 -1 3 546.75 9.02 0 1 -3 540.18 8.46 0 -1 3 549.79 8.13 0 -1 3 541.41 8.42 0 1 -2 2224.41 29.20 0 -1 2 2228.25 28.49 0 1 -2 2215.08 28.78 0 -1 2 2238.13 28.78 0 -1 2 2208.54 29.10 0 1 -1 1515.12 20.03 0 -1 1 1521.90 20.08 0 -1 1 1510.33 19.91 0 1 -1 1508.87 20.02 0 -1 1 1514.22 19.88 0 -1 0 1418.46 18.66 0 1 0 1400.71 18.30 0 1 0 1403.74 18.48 0 1 0 1428.56 18.70 0 -1 0 1398.72 18.30 0 -1 0 1420.50 18.07 0 -1 -1 1.45 0.22 0 1 1 2.07 0.27 0 1 1 2.12 0.30 0 -1 -1 2.12 0.26 0 1 1 2.26 0.32 0 1 2 724.50 9.91 0 1 2 726.40 10.32 0 -1 -2 702.11 10.13 0 1 3 29.23 1.21 0 1 3 27.87 1.20 0 -1 -3 26.64 1.27 0 1 3 27.06 1.18 0 -1 -3 27.48 1.07 0 1 4 966.17 13.91 0 -1 -4 976.19 13.39 0 -1 -4 950.91 14.09 0 1 4 927.22 14.02 0 1 5 513.82 8.95 0 -1 -5 525.62 9.11 0 1 5 533.51 9.51 0 -1 -5 522.14 8.45 0 1 6 60.16 2.54 0 -1 -6 65.32 2.67 0 -1 -6 61.57 2.29 0 1 6 69.49 2.90 0 1 7 965.37 15.63 0 1 7 991.65 16.27 0 -1 -7 934.36 15.01 0 -1 -7 988.70 15.85 0 -1 -8 68.94 2.83 0 -1 -8 67.45 3.16 0 1 8 71.19 3.17 0 1 8 67.17 3.30 0 1 9 97.12 3.97 0 -1 -9 89.56 3.51 0 1 9 91.88 4.13 0 -1 -9 99.23 4.07 0 1 10 58.45 3.22 0 -1 -10 63.32 3.06 0 -1 -10 57.56 3.24 0 1 10 62.75 3.51 0 1 11 577.79 13.04 0 1 11 587.12 12.59 0 -1 -11 578.14 12.62 0 -1 -11 552.90 11.63 0 -1 -12 131.71 5.10 0 1 12 137.74 5.61 0 1 12 133.72 5.83 0 -1 -12 138.46 5.73 0 1 13 96.04 4.88 0 -1 -13 101.16 4.61 0 1 13 96.45 5.12 0 -1 -13 110.26 5.25 0 1 14 17.16 2.30 0 1 14 16.76 2.10 0 1 15 1.54 0.99 0 1 15 0.68 1.06 0 1 16 2.62 1.15 0 1 16 1.82 1.12 0 1 17 10.33 2.02 0 1 17 13.18 2.28 0 1 18 6.55 1.69 0 1 18 9.37 2.14 0 2 -16 0.76 0.76 0 -2 16 6.24 1.59 0 2 -15 0.49 0.51 0 -2 15 0.39 0.79 0 2 -14 0.36 0.53 0 2 -14 1.10 0.71 0 2 -14 0.38 0.56 0 -2 14 1.24 0.76 0 -2 13 7.11 1.59 0 2 -13 9.60 1.78 0 2 -13 9.71 1.79 0 2 -13 8.66 1.78 0 2 -12 76.76 4.70 0 2 -12 75.21 4.69 0 -2 12 85.43 4.94 0 2 -12 74.26 4.67 0 -2 11 32.79 2.90 0 2 -11 31.57 2.91 0 2 -11 37.49 3.19 0 2 -11 32.13 2.90 0 2 -10 0.80 0.71 0 2 -10 0.40 0.60 0 -2 10 0.18 0.66 0 2 -10 0.85 0.60 0 2 -9 3.52 0.68 0 2 -9 2.45 1.02 0 2 -9 4.51 1.08 0 2 -9 3.35 1.16 0 -2 9 3.35 0.66 0 -2 9 5.70 1.17 0 -2 8 8.03 1.29 0 2 -8 10.26 1.44 0 -2 8 9.50 1.06 0 2 -8 9.02 1.40 0 2 -8 6.49 0.87 0 -2 7 11.88 1.16 0 -2 7 9.10 1.25 0 -2 7 10.51 0.97 0 2 -7 9.99 1.41 0 2 -7 11.86 1.15 0 2 -7 12.36 1.54 0 2 -6 570.12 10.38 0 -2 6 596.13 9.91 0 -2 6 611.99 11.65 0 2 -6 587.17 11.79 0 -2 6 582.46 10.48 0 2 -5 159.21 4.97 0 -2 5 159.44 4.04 0 -2 5 161.67 4.44 0 -2 5 160.78 4.84 0 2 -5 157.00 4.35 0 2 -4 334.62 7.44 0 -2 4 333.55 7.01 0 2 -4 345.53 6.97 0 -2 4 331.36 6.55 0 -2 4 345.15 7.41 0 -2 3 123.39 3.50 0 2 -3 129.74 3.77 0 -2 3 127.84 3.76 0 2 -3 124.07 3.88 0 -2 3 133.24 3.86 0 -2 2 259.60 5.55 0 2 -2 264.17 5.77 0 -2 2 260.44 5.57 0 -2 2 256.31 5.73 0 2 -2 256.77 5.69 0 -2 1 6.96 0.72 0 -2 1 7.53 0.88 0 -2 1 7.82 0.84 0 2 -1 7.77 0.92 0 2 -1 6.65 0.79 0 2 -1 6.32 0.74 0 2 0 617.12 9.77 0 -2 0 615.51 8.93 0 2 0 613.80 10.03 0 -2 0 621.42 9.72 0 2 0 608.43 10.37 0 -2 0 630.63 10.38 0 -2 0 614.63 9.30 0 -2 -1 1142.35 15.81 0 2 1 1138.89 16.11 0 -2 -1 1191.79 17.20 0 -2 -1 1150.12 15.70 0 2 1 1164.75 17.11 0 2 1 1165.46 16.69 0 2 2 453.78 7.89 0 -2 -2 434.00 7.10 0 2 2 426.41 7.14 0 2 2 435.62 8.06 0 -2 -2 434.39 7.23 0 2 3 329.04 6.59 0 -2 -3 314.84 5.89 0 -2 -3 313.51 6.15 0 2 3 322.02 5.76 0 2 4 10.89 0.86 0 -2 -4 9.74 1.11 0 2 4 8.96 0.91 0 -2 -4 9.25 0.88 0 2 5 456.13 8.27 0 -2 -5 491.23 9.50 0 -2 -5 480.70 8.65 0 2 5 478.45 8.80 0 2 6 10.80 1.04 0 -2 -6 9.64 0.84 0 2 6 11.48 1.33 0 -2 -6 10.14 1.11 0 2 6 9.24 0.99 0 -2 -7 1293.60 18.91 0 2 7 1339.38 21.31 0 2 7 1278.63 19.63 0 -2 -7 1321.81 20.14 0 2 8 165.80 5.04 0 2 8 164.35 4.96 0 2 8 175.19 5.88 0 -2 -8 173.68 4.56 0 -2 -8 171.92 5.24 0 -2 -9 182.54 4.99 0 2 9 183.98 5.56 0 -2 -9 186.90 5.81 0 2 9 187.12 6.35 0 2 9 187.02 5.62 0 -2 -10 22.08 1.70 0 2 10 23.02 1.98 0 2 10 20.64 1.87 0 2 10 21.85 2.14 0 2 11 17.88 1.89 0 -2 -11 20.68 2.08 0 2 11 18.38 1.86 0 2 11 20.82 2.19 0 -2 -11 18.17 1.62 0 2 12 5.16 1.19 0 2 12 3.07 0.83 0 2 12 5.32 1.17 0 -2 -12 3.33 1.04 0 2 13 0.65 0.72 0 2 13 0.36 0.54 0 2 13 1.66 0.80 0 -2 -13 0.35 0.52 0 2 14 18.95 2.48 0 2 14 21.51 2.42 0 -2 -14 18.36 2.21 0 2 14 21.34 2.36 0 2 15 23.48 2.66 0 2 15 18.52 2.29 0 2 15 18.11 2.50 0 -2 -15 25.97 2.76 0 2 16 54.41 4.12 0 2 16 49.08 4.24 0 2 17 5.38 1.51 0 2 17 5.59 1.56 0 2 18 10.23 2.07 0 2 18 13.11 2.47 0 -3 15 5.01 1.65 0 3 -15 3.00 1.37 0 3 -15 2.59 1.34 0 3 -15 2.81 1.33 0 3 -14 2.88 1.20 0 -3 14 7.34 1.77 0 3 -14 6.58 1.63 0 3 -14 6.63 1.64 0 3 -13 23.86 2.88 0 3 -13 19.52 2.69 0 -3 13 25.89 2.94 0 3 -13 16.38 2.50 0 3 -12 17.09 2.45 0 -3 12 18.34 2.41 0 3 -12 16.76 2.37 0 3 -12 22.15 2.78 0 -3 11 3.59 1.10 0 3 -11 3.37 1.17 0 3 -11 3.13 1.10 0 3 -11 4.59 1.36 0 3 -10 0.66 0.77 0 -3 10 0.46 0.83 0 3 -10 1.58 0.82 0 3 -10 0.43 0.67 0 -3 9 74.12 4.18 0 3 -9 67.22 4.15 0 3 -9 66.56 3.27 0 3 -9 71.83 4.35 0 3 -8 0.15 0.52 0 -3 8 0.54 0.48 0 -3 8 1.07 0.66 0 3 -8 0.97 0.66 0 3 -8 0.31 0.37 0 -3 7 28.67 2.34 0 3 -7 26.03 2.40 0 3 -7 22.52 1.84 0 -3 7 26.02 1.79 0 -3 7 25.94 2.07 0 3 -7 22.86 2.21 0 -3 6 15.34 1.38 0 3 -6 19.07 1.97 0 3 -6 15.44 1.74 0 3 -6 15.47 1.53 0 -3 6 16.42 1.72 0 -3 6 15.89 1.60 0 -3 5 83.37 3.33 0 3 -5 83.81 3.55 0 -3 5 85.17 3.73 0 -3 5 84.71 3.67 0 3 -5 85.71 4.07 0 3 -5 83.58 3.82 0 3 -4 2.78 0.79 0 3 -4 3.20 0.76 0 -3 4 4.74 0.84 0 -3 4 3.62 0.79 0 -3 4 3.18 0.79 0 3 -3 62.34 2.99 0 -3 3 63.80 3.10 0 3 -3 67.47 3.12 0 -3 3 64.07 2.94 0 -3 3 64.04 2.93 0 -3 2 253.38 6.66 0 -3 2 260.17 6.47 0 3 -2 257.96 6.57 0 3 -2 253.65 6.39 0 -3 2 255.12 6.17 0 3 -1 317.34 8.05 0 -3 1 310.74 6.44 0 -3 1 327.23 7.53 0 3 -1 325.57 7.27 0 -3 1 327.71 6.95 0 -3 1 330.42 7.78 0 3 -1 342.26 7.72 0 3 0 822.75 13.85 0 3 0 844.75 14.46 0 -3 0 829.16 13.31 0 -3 0 870.09 14.71 0 -3 0 815.55 12.15 0 3 0 839.43 13.40 0 -3 0 800.59 12.70 0 -3 0 844.75 14.37 0 3 1 186.81 5.05 0 3 1 200.25 5.54 0 3 1 183.75 4.63 0 -3 -1 188.50 4.62 0 -3 -1 194.68 5.51 0 -3 -1 182.06 4.24 0 -3 -1 178.04 4.08 0 3 2 1.60 0.43 0 3 2 1.63 0.41 0 -3 -2 2.11 0.58 0 3 2 1.28 0.50 0 -3 -2 1.31 0.40 0 -3 -2 1.74 0.43 0 3 3 51.97 2.67 0 3 3 52.54 2.53 0 -3 -3 48.61 2.03 0 -3 -3 47.48 2.15 0 3 3 48.37 2.07 0 3 4 167.34 4.26 0 -3 -4 166.53 4.32 0 3 4 172.63 5.20 0 3 4 180.71 5.14 0 -3 -4 170.99 4.64 0 3 5 159.22 4.99 0 -3 -5 153.38 4.64 0 -3 -5 144.11 4.24 0 3 5 150.39 4.07 0 -3 -6 361.84 8.35 0 3 6 380.37 7.59 0 3 6 386.68 9.57 0 -3 -6 372.56 7.81 0 3 6 382.39 8.61 0 -3 -6 377.63 9.14 0 -3 -7 106.57 4.53 0 -3 -7 101.08 4.16 0 3 7 99.47 4.60 0 3 7 100.82 4.01 0 3 7 103.11 3.57 0 -3 -7 102.75 3.78 0 -3 -8 19.94 1.98 0 -3 -8 20.65 1.74 0 -3 -8 21.45 1.98 0 3 8 20.40 1.64 0 3 8 18.74 1.69 0 3 8 21.83 2.16 0 3 9 3.34 1.05 0 -3 -9 4.02 0.95 0 -3 -9 3.05 0.86 0 3 9 3.12 0.80 0 3 10 3.01 0.76 0 -3 -10 4.57 1.09 0 3 10 2.68 0.95 0 -3 -10 2.90 0.88 0 -3 -11 85.02 4.22 0 -3 -11 82.74 4.43 0 3 11 87.39 4.85 0 -3 -12 81.88 4.31 0 3 12 76.22 4.68 0 -3 -12 71.90 4.24 0 -3 -13 86.66 4.64 0 3 13 80.39 4.99 0 -3 -13 74.28 4.46 0 -3 -14 2.75 1.11 0 -3 -14 2.35 1.20 0 3 14 2.98 1.21 0 -3 -15 15.70 2.21 0 -3 -15 16.64 2.25 0 3 15 17.39 2.54 0 -3 -16 4.41 1.50 0 -3 -16 7.63 1.76 0 3 16 2.92 1.14 0 -3 -17 1.56 0.95 0 3 17 1.52 1.22 0 4 -14 3.51 1.34 0 4 -14 3.45 1.35 0 4 -14 1.35 1.22 0 -4 14 0.23 0.79 0 4 -13 2.53 1.31 0 4 -13 0.55 1.06 0 -4 13 1.86 1.10 0 4 -13 1.98 1.23 0 -4 12 3.49 1.31 0 4 -12 2.50 1.15 0 4 -12 0.60 0.92 0 4 -12 0.47 0.87 0 4 -11 1.88 1.07 0 4 -11 2.72 1.06 0 -4 11 2.01 1.09 0 4 -11 4.16 1.31 0 4 -10 1.94 0.95 0 -4 10 1.83 0.94 0 4 -10 1.85 0.83 0 4 -10 0.51 0.95 0 4 -9 2.78 1.21 0 4 -9 1.31 0.90 0 -4 9 2.64 1.13 0 4 -8 2.52 0.85 0 4 -8 1.55 0.83 0 -4 8 2.36 0.99 0 4 -8 2.69 1.13 0 -4 8 3.06 1.09 0 -4 7 15.98 1.96 0 4 -7 15.07 1.95 0 4 -7 13.06 1.65 0 4 -7 15.33 2.17 0 -4 7 16.00 1.95 0 4 -6 98.12 4.47 0 -4 6 92.73 4.06 0 -4 6 101.78 4.68 0 4 -6 102.59 5.23 0 4 -6 101.92 4.85 0 -4 6 100.28 4.64 0 -4 5 599.87 12.11 0 -4 5 595.10 12.54 0 4 -5 553.04 12.50 0 4 -5 597.67 13.79 0 4 -5 562.02 12.45 0 -4 5 572.34 12.79 0 -4 4 82.49 3.87 0 -4 4 85.59 4.19 0 -4 4 79.35 3.77 0 4 -4 84.23 4.05 0 4 -4 84.35 4.08 0 4 -4 85.37 4.52 0 4 -3 7.24 1.22 0 -4 3 8.66 1.35 0 4 -3 8.20 1.27 0 -4 3 6.36 1.07 0 -4 3 7.98 1.22 0 -4 2 84.20 3.61 0 -4 2 79.30 3.29 0 -4 2 84.19 4.11 0 -4 2 89.22 4.02 0 4 -2 81.54 3.74 0 4 -2 81.91 3.98 0 4 -1 2.92 0.92 0 -4 1 4.44 0.85 0 -4 1 2.60 0.62 0 4 -1 2.20 0.79 0 4 -1 2.93 0.79 0 -4 1 3.04 0.83 0 -4 1 3.76 0.90 0 4 0 56.66 3.54 0 -4 0 52.98 2.66 0 4 0 55.00 2.90 0 4 0 51.66 3.11 0 -4 0 52.50 3.11 0 -4 0 56.36 3.30 0 -4 0 52.70 2.39 0 -4 -1 37.54 2.65 0 -4 -1 34.01 2.55 0 4 1 30.46 2.14 0 4 1 31.85 2.41 0 -4 -1 29.77 1.72 0 4 1 29.64 1.96 0 -4 -1 33.08 2.02 0 -4 -1 33.09 1.66 0 4 1 33.53 2.70 0 -4 -2 108.74 3.39 0 4 2 104.15 4.48 0 -4 -2 107.74 3.36 0 -4 -2 107.60 4.59 0 4 2 109.04 4.91 0 -4 -2 108.22 3.78 0 4 2 104.98 3.70 0 4 2 111.04 4.22 0 -4 -2 114.44 4.80 0 -4 -3 35.64 2.01 0 4 3 39.96 2.17 0 -4 -3 40.38 2.81 0 4 3 41.28 2.52 0 4 3 39.31 2.71 0 -4 -3 41.76 2.03 0 4 3 37.62 2.86 0 -4 -4 93.39 3.54 0 4 4 98.09 4.75 0 -4 -4 98.30 3.37 0 4 4 98.61 3.46 0 4 4 107.70 4.24 0 4 4 95.71 4.34 0 -4 -4 97.87 4.52 0 -4 -5 139.47 4.30 0 -4 -5 142.75 5.69 0 4 5 142.05 5.88 0 -4 -5 136.89 4.63 0 4 5 141.99 4.30 0 4 5 150.16 5.24 0 4 5 142.44 5.40 0 4 6 35.82 2.53 0 4 6 35.76 2.95 0 -4 -6 33.38 2.29 0 -4 -6 31.03 2.64 0 -4 -6 36.89 2.15 0 4 6 32.21 2.50 0 4 6 29.80 1.93 0 -4 -7 22.50 1.79 0 -4 -7 21.82 1.95 0 4 7 21.83 2.08 0 4 7 20.10 2.37 0 -4 -7 23.63 2.41 0 4 7 22.84 2.11 0 -4 -8 340.05 8.03 0 4 8 319.06 8.82 0 4 8 333.08 10.14 0 -4 -8 316.23 8.62 0 -4 -8 319.90 9.51 0 -4 -9 45.84 2.78 0 4 9 35.53 2.73 0 -4 -9 39.35 2.90 0 -4 -9 39.56 3.18 0 4 9 42.78 3.45 0 4 10 25.34 2.73 0 -4 -10 26.51 2.65 0 -4 -10 30.92 2.43 0 -4 -10 27.52 2.53 0 4 11 73.88 4.90 0 -4 -11 74.04 4.59 0 -4 -11 78.42 4.07 0 -4 -11 73.06 4.37 0 -4 -12 4.53 1.17 0 -4 -12 2.55 1.14 0 -4 -12 3.11 1.02 0 4 12 3.12 1.30 0 -4 -13 0.24 0.70 0 4 13 1.10 1.05 0 -4 -13 1.71 0.81 0 -4 -13 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4.24 1.14 0 5 -3 1.92 0.84 0 -5 3 3.92 0.97 0 -5 2 5.07 1.17 0 -5 2 4.87 1.03 0 5 -2 7.70 1.32 0 -5 2 8.05 1.47 0 5 -2 5.38 1.19 0 5 -1 2.45 0.89 0 5 -1 2.10 0.85 0 -5 1 1.61 0.69 0 -5 1 3.60 1.09 0 5 -1 3.23 0.96 0 -5 1 2.31 0.78 0 5 0 73.71 3.82 0 5 0 64.94 3.97 0 -5 0 65.30 4.07 0 5 0 73.63 4.55 0 -5 0 64.10 3.26 0 -5 0 69.47 4.12 0 5 1 2.36 0.81 0 -5 -1 2.01 0.94 0 -5 -1 1.78 0.69 0 5 1 0.96 0.70 0 5 1 3.31 1.06 0 -5 -1 3.03 0.97 0 -5 -2 85.30 4.61 0 -5 -2 88.95 4.74 0 5 2 80.50 4.76 0 5 2 86.55 4.62 0 5 2 80.47 3.98 0 5 3 26.23 2.29 0 5 3 26.54 2.77 0 -5 -3 29.14 2.74 0 5 3 29.44 2.67 0 -5 -3 30.44 2.74 0 5 4 3.08 0.97 0 -5 -4 2.88 0.95 0 5 4 2.90 0.86 0 5 4 3.09 0.94 0 -5 -4 4.91 1.28 0 5 5 16.42 1.83 0 5 5 11.56 1.98 0 -5 -5 17.61 2.11 0 5 5 14.01 1.85 0 -5 -5 13.02 1.89 0 -5 -6 176.14 7.10 0 5 6 174.37 6.34 0 5 6 172.94 7.34 0 5 6 161.79 6.59 0 5 7 261.64 9.43 0 5 7 264.44 8.65 0 5 7 272.70 8.39 0 -5 -7 265.01 9.16 0 -5 -8 53.70 4.01 0 5 8 58.03 3.90 0 5 8 59.79 4.39 0 5 8 57.80 3.74 0 5 9 24.64 2.89 0 -5 -9 21.24 2.54 0 5 9 24.44 2.53 0 5 9 16.08 2.05 0 5 10 7.01 1.70 0 -5 -10 9.37 1.78 0 -5 -10 7.97 1.52 0 5 10 6.92 1.41 0 5 10 9.17 1.68 0 5 11 2.19 1.10 0 -5 -11 3.28 0.99 0 -5 -12 1.02 0.97 0 5 12 0.82 0.99 0 -5 -12 1.77 1.07 0 -5 -13 13.29 2.25 0 5 13 15.12 2.57 0 -5 -13 12.33 2.11 0 -5 -14 15.70 2.39 0 5 14 14.76 2.64 0 -5 -14 12.66 2.22 0 5 15 23.15 3.28 0 -5 -15 21.98 3.10 0 -5 -15 20.52 2.97 0 -6 9 0.74 0.93 0 6 -9 2.43 1.21 0 -6 8 1.31 1.00 0 6 -8 3.51 1.53 0 -6 7 -0.09 0.86 0 -6 7 0.35 0.72 0 6 -7 -0.15 0.61 0 6 -7 1.28 1.14 0 6 -6 5.78 1.62 0 6 -6 2.21 1.01 0 -6 6 4.30 1.31 0 -6 6 4.15 1.38 0 6 -5 -0.64 0.65 0 6 -5 1.33 0.87 0 -6 5 2.18 1.11 0 -6 4 10.46 1.94 0 6 -4 9.31 1.88 0 6 -4 9.88 1.78 0 -6 3 3.12 1.16 0 6 -3 1.38 0.86 0 -6 3 2.16 1.09 0 6 -2 24.01 2.73 0 -6 2 21.78 2.55 0 -6 2 20.65 2.59 0 -6 1 1.96 0.97 0 6 -1 0.91 0.73 0 -6 1 1.94 1.03 0 -6 0 20.58 2.59 0 -6 0 15.57 2.24 0 6 0 18.96 2.55 0 6 0 18.69 2.43 0 6 1 31.86 3.36 0 -6 -1 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8.57 1.92 0 -7 -1 8.62 2.10 0 -7 -1 5.80 1.59 0 7 1 9.21 1.93 0 7 2 1.75 0.98 0 7 2 0.57 0.90 0 -7 -2 2.22 1.08 0 -7 -2 1.04 0.98 0 -7 -3 5.82 1.71 0 7 3 3.21 1.27 0 7 3 4.36 1.50 0 -7 -3 3.22 1.20 0 7 4 1.21 0.98 0 -7 -4 -0.40 0.75 0 7 4 0.55 0.73 0 -7 -4 1.38 1.14 0 -7 -5 18.38 2.68 0 7 5 19.49 2.76 0 7 5 18.44 2.87 0 -7 -5 19.06 2.85 0 7 6 2.91 1.33 0 -7 -6 4.67 1.42 0 -7 -6 2.87 1.27 0 7 6 0.21 0.72 0 7 7 5.91 1.83 0 -7 -7 6.31 1.74 0 7 7 6.46 1.63 0 -7 -7 5.28 1.76 0 7 8 3.56 1.65 0 -7 -8 2.00 1.11 0 7 8 7.61 1.84 0 -7 -8 5.21 1.58 0 7 9 1.14 1.08 0 7 9 0.52 0.85 0 -7 -9 0.61 0.86 0 -7 -9 2.51 1.21 1 -7 -6 7.14 1.81 -1 7 6 8.99 2.15 -1 7 5 3.47 1.29 -1 7 5 2.17 1.16 1 -7 -5 1.42 1.03 1 -7 -4 -1.78 1.03 1 -7 -4 1.56 1.11 -1 7 4 0.84 0.86 -1 7 4 2.32 1.20 -1 7 3 9.71 2.07 1 -7 -3 7.71 1.89 1 -7 -3 9.21 1.99 -1 7 3 8.51 2.12 1 -7 -2 1.36 0.99 -1 7 2 2.32 1.54 1 -7 -2 1.24 1.05 -1 7 2 1.34 1.09 1 -7 -1 11.74 2.26 -1 7 1 8.12 2.02 1 -7 -1 12.73 2.31 -1 7 0 2.90 1.29 1 -7 0 3.24 1.47 -1 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1.24 -1 6 -5 -0.37 0.79 -1 6 -5 0.47 0.63 1 -6 5 1.02 0.97 1 -6 5 0.58 0.84 -1 6 -6 14.92 2.56 -1 6 -6 15.76 2.55 1 -6 6 11.02 2.06 1 -6 7 -0.02 0.87 -1 6 -7 -0.28 0.84 -1 6 -8 6.46 1.80 1 -6 8 12.06 2.22 -1 6 -8 7.83 1.86 -1 5 14 14.86 2.67 1 -5 -14 11.95 2.39 -1 5 13 53.06 4.72 1 -5 -13 50.68 4.53 1 -5 -12 7.36 1.75 -1 5 12 12.76 2.39 1 -5 -11 12.14 2.16 -1 5 11 15.42 2.48 1 -5 -10 0.29 0.63 -1 5 10 -0.09 0.98 1 -5 -10 1.70 1.00 1 -5 -9 38.38 3.10 1 -5 -9 34.61 3.45 -1 5 9 37.91 3.60 1 -5 -8 7.81 1.62 -1 5 8 8.54 1.75 1 -5 -8 11.36 1.75 1 -5 -7 31.27 3.11 -1 5 7 28.37 3.08 1 -5 -7 32.82 2.72 -1 5 6 19.58 2.15 1 -5 -6 18.98 2.41 -1 5 6 20.17 2.57 1 -5 -6 17.15 1.98 1 -5 -5 142.03 5.58 -1 5 5 137.82 5.69 -1 5 5 142.61 6.39 -1 5 5 142.14 6.71 1 -5 -5 125.31 6.08 1 -5 -4 54.80 3.88 -1 5 4 53.36 4.09 -1 5 4 59.97 3.71 -1 5 4 57.04 3.95 1 -5 -4 54.53 3.36 -1 5 3 12.43 1.92 -1 5 3 11.29 1.68 1 -5 -3 12.59 1.84 -1 5 3 14.65 2.03 1 -5 -3 12.04 1.50 1 -5 -2 7.30 1.38 -1 5 2 8.23 1.45 1 -5 -2 7.09 1.20 -1 5 2 8.21 1.63 -1 5 2 6.45 1.24 1 -5 -2 7.96 1.50 -1 5 1 24.82 2.55 -1 5 1 17.69 2.39 -1 5 1 21.81 2.30 1 -5 -1 22.51 2.35 1 -5 -1 21.71 2.31 1 -5 -1 18.12 1.99 -1 5 0 125.47 5.79 1 -5 0 113.48 5.32 1 -5 0 116.45 5.33 1 -5 0 114.90 5.07 1 -5 1 3.23 1.02 -1 5 -1 1.10 0.89 -1 5 -1 1.38 0.81 1 -5 1 1.14 0.79 1 -5 1 0.45 0.81 1 -5 2 19.43 2.10 1 -5 2 19.06 2.21 -1 5 -2 19.99 2.28 1 -5 2 23.21 2.37 1 -5 2 22.45 2.50 1 -5 3 1.65 0.88 -1 5 -3 2.61 0.95 -1 5 -3 3.50 1.30 1 -5 3 2.12 0.86 1 -5 3 4.50 1.22 -1 5 -3 2.19 1.03 1 -5 4 7.06 1.43 -1 5 -4 7.84 1.46 -1 5 -4 9.49 1.67 1 -5 4 7.15 1.58 1 -5 4 7.42 1.43 -1 5 -4 10.33 1.90 1 -5 5 3.52 1.12 -1 5 -5 4.57 1.52 1 -5 5 4.60 1.22 -1 5 -5 4.58 1.18 -1 5 -5 7.57 1.65 1 -5 5 6.13 1.44 1 -5 6 22.73 2.61 1 -5 6 21.03 2.55 -1 5 -6 20.62 2.67 1 -5 6 17.92 2.24 -1 5 -6 22.19 2.87 -1 5 -6 19.92 2.27 -1 5 -7 5.46 1.40 -1 5 -7 6.41 1.80 1 -5 7 6.84 1.64 -1 5 -8 3.67 1.23 1 -5 8 7.53 1.72 -1 5 -8 5.70 1.56 -1 5 -9 1.96 1.16 -1 5 -9 1.46 1.00 1 -5 9 0.93 1.10 -1 5 -10 2.85 1.45 1 -5 10 1.16 0.88 -1 5 -10 4.78 1.58 -1 5 -11 8.43 2.10 -1 5 -11 6.08 1.69 1 -5 11 5.53 1.71 -1 4 15 28.03 3.45 1 -4 -15 35.07 3.47 1 -4 -14 14.08 2.14 -1 4 14 14.40 2.38 -1 4 13 4.04 1.34 1 -4 -13 7.96 1.60 -1 4 12 23.18 2.86 1 -4 -12 20.10 2.37 -1 4 11 12.08 2.05 1 -4 -11 8.48 1.58 1 -4 -10 31.71 2.78 -1 4 10 30.08 2.69 -1 4 10 30.23 3.07 -1 4 9 81.00 4.33 -1 4 9 83.23 4.92 1 -4 -9 81.99 4.41 1 -4 -8 0.66 0.67 -1 4 8 0.15 0.57 -1 4 8 1.65 0.79 -1 4 7 31.11 2.85 -1 4 7 29.04 2.46 1 -4 -7 32.52 2.58 1 -4 -6 522.23 11.72 -1 4 6 512.09 11.72 -1 4 6 550.12 13.09 -1 4 5 103.62 4.59 1 -4 -5 110.58 4.66 -1 4 5 110.66 5.23 1 -4 -5 117.85 5.31 -1 4 4 87.46 4.47 1 -4 -4 90.53 4.56 -1 4 4 98.01 4.92 -1 4 4 92.07 4.24 1 -4 -4 93.96 4.20 1 -4 -3 89.29 4.40 -1 4 3 86.07 4.38 -1 4 3 90.36 4.20 -1 4 3 92.71 4.70 1 -4 -3 86.10 3.99 -1 4 2 156.14 6.22 -1 4 2 150.58 5.81 1 -4 -2 149.77 5.37 -1 4 2 147.04 5.50 1 -4 -2 150.68 5.72 1 -4 -1 8.49 1.30 -1 4 1 7.30 1.43 -1 4 1 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-7 204.91 5.86 -1 -1 -7 189.58 4.63 -1 -1 -7 183.85 3.44 1 1 7 204.64 5.04 -1 -1 -8 2.69 0.28 1 1 8 5.25 1.09 -1 -1 -8 2.69 0.70 1 1 8 4.36 0.79 -1 -1 -8 5.36 1.08 -1 -1 -8 3.55 0.63 -1 -1 -9 60.88 3.48 1 1 9 63.56 3.61 1 1 9 60.86 2.99 -1 -1 -9 58.17 2.51 -1 -1 -9 62.58 3.39 -1 -1 -10 17.16 1.88 -1 -1 -10 15.36 1.89 1 1 10 15.84 1.89 1 1 10 18.00 1.74 -1 -1 -10 16.69 1.36 -1 -1 -11 27.95 2.55 1 1 11 26.42 2.58 1 1 11 29.81 2.35 -1 -1 -11 23.81 2.27 1 1 12 33.11 3.03 1 1 12 37.45 2.80 -1 -1 -12 32.90 2.80 -1 -1 -12 36.88 3.06 -1 -1 -13 246.52 8.62 1 1 13 231.27 8.60 1 1 13 240.23 7.81 -1 -1 -13 237.35 8.17 -1 -1 -14 43.26 3.68 1 1 14 48.66 3.98 1 1 14 48.62 3.51 -1 -1 -14 44.39 3.55 -1 -1 -15 68.88 4.79 1 1 15 67.59 4.86 1 1 15 71.44 4.50 -1 -1 -15 76.60 4.80 -1 -1 -16 2.83 1.15 1 1 16 4.62 1.71 1 1 16 3.54 1.28 -1 -1 -16 4.00 1.25 1 1 17 1.57 1.10 1 1 17 2.82 1.30 -1 -1 -17 2.33 1.08 1 1 18 3.70 1.42 -1 -1 -18 0.85 1.08 1 1 18 0.31 0.98 -1 -2 16 2.07 1.22 1 2 -16 1.55 1.05 1 2 -16 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5.75 0.98 -1 -2 5 5.46 0.96 -1 -2 5 5.37 0.98 1 2 -5 5.28 0.80 1 2 -4 1425.46 22.30 -1 -2 4 1435.34 21.44 -1 -2 4 1419.06 21.91 1 2 -4 1400.10 21.55 1 2 -4 1446.58 20.39 -1 -2 4 1413.54 21.94 1 2 -3 141.84 4.63 -1 -2 3 134.60 3.93 -1 -2 3 134.98 4.44 1 2 -3 134.52 3.42 -1 -2 3 137.60 4.48 1 2 -2 260.12 6.45 -1 -2 2 246.08 6.17 -1 -2 2 244.85 5.22 1 2 -2 238.86 4.50 -1 -2 2 236.40 6.15 1 2 -1 54.46 2.65 1 2 -1 45.56 2.04 -1 -2 1 49.72 1.79 1 2 -1 49.22 1.40 -1 -2 1 50.71 2.54 1 2 0 17.09 1.48 1 2 0 13.54 1.11 -1 -2 0 16.00 0.81 -1 -2 0 15.57 1.38 1 2 1 426.73 8.51 1 2 1 411.19 7.87 -1 -2 -1 407.97 8.25 -1 -2 -2 209.75 5.58 1 2 2 218.65 5.30 -1 -2 -2 210.98 5.65 1 2 2 219.47 5.52 -1 -2 -2 214.61 5.37 1 2 3 168.89 4.52 1 2 3 156.92 4.55 -1 -2 -3 154.35 4.73 -1 -2 -3 155.13 4.70 -1 -2 -3 162.56 4.44 1 2 4 105.43 3.43 -1 -2 -4 103.08 3.86 -1 -2 -4 111.16 3.84 -1 -2 -4 107.80 3.51 1 2 4 102.65 2.02 1 2 5 270.14 5.84 1 2 5 266.90 4.68 -1 -2 -5 278.09 6.78 -1 -2 -5 266.41 6.56 -1 -2 -5 263.79 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5.58 1.48 -1 -2 -15 5.34 1.22 1 2 16 4.83 1.51 -1 -2 -16 4.96 1.40 1 2 17 9.63 2.13 -1 -2 -17 7.39 1.86 -1 -3 15 2.68 1.14 1 3 -15 2.89 1.46 1 3 -15 1.03 0.86 1 3 -15 1.34 0.93 -1 -3 14 1.65 0.97 1 3 -14 0.77 0.82 1 3 -14 -1.17 0.93 1 3 -14 0.69 0.87 -1 -3 13 8.64 1.77 1 3 -13 7.77 1.71 1 3 -13 4.10 1.32 -1 -3 12 16.48 2.32 1 3 -12 19.00 2.45 1 3 -12 18.66 2.54 -1 -3 11 33.30 3.11 1 3 -11 35.63 3.22 1 3 -11 31.02 3.20 1 3 -10 27.42 2.47 1 3 -10 26.80 2.74 -1 -3 10 29.63 2.52 1 3 -10 24.44 2.74 -1 -3 10 26.32 2.63 1 3 -9 26.48 2.39 -1 -3 9 22.36 2.37 -1 -3 9 20.03 2.00 1 3 -9 23.63 2.43 -1 -3 9 24.75 2.27 1 3 -9 21.98 2.52 -1 -3 8 0.85 0.56 -1 -3 8 1.55 0.79 -1 -3 8 1.36 0.72 1 3 -8 1.57 0.81 1 3 -8 2.27 0.99 1 3 -8 3.02 0.92 -1 -3 7 65.78 3.60 -1 -3 7 62.58 3.42 1 3 -7 69.15 3.80 1 3 -7 68.06 3.85 -1 -3 7 67.36 3.63 1 3 -7 66.00 4.02 1 3 -6 30.76 2.49 -1 -3 6 33.14 2.38 -1 -3 6 29.24 2.32 1 3 -6 33.12 2.54 -1 -3 6 32.06 2.45 1 3 -6 34.19 2.78 1 3 -5 122.20 4.94 -1 -3 5 119.34 4.79 -1 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6.22 1.76 1 4 -12 4.89 1.51 -1 -4 11 13.94 2.15 1 4 -11 15.43 2.41 1 4 -11 18.63 2.70 1 4 -10 1.79 0.97 1 4 -10 0.29 0.60 1 4 -10 2.83 1.25 -1 -4 10 1.66 0.87 1 4 -9 13.28 2.14 1 4 -9 12.39 1.79 -1 -4 9 14.34 1.97 -1 -4 9 13.24 1.92 1 4 -9 15.01 2.21 1 4 -8 1.28 0.71 -1 -4 8 1.11 0.74 -1 -4 8 2.63 0.98 1 4 -8 2.18 0.87 1 4 -8 3.84 1.31 -1 -4 8 3.29 1.09 1 4 -7 4.17 1.21 1 4 -7 2.79 0.92 -1 -4 7 3.58 1.07 1 4 -7 3.06 1.16 -1 -4 7 3.17 1.00 -1 -4 7 2.34 0.90 1 4 -6 9.77 1.72 -1 -4 6 7.00 1.31 -1 -4 6 8.36 1.36 1 4 -6 10.19 1.57 1 4 -6 7.83 1.48 -1 -4 6 7.62 1.34 1 4 -5 0.23 0.57 1 4 -5 1.27 0.77 -1 -4 5 0.97 0.69 1 4 -5 1.71 0.97 -1 -4 5 0.19 0.55 -1 -4 5 0.38 0.46 1 4 -4 33.14 2.73 -1 -4 4 30.06 2.18 -1 -4 4 26.90 2.46 -1 -4 4 27.54 2.53 1 4 -4 25.53 2.57 1 4 -3 374.53 9.90 -1 -4 3 358.18 8.09 1 4 -3 355.62 10.00 -1 -4 3 356.53 9.52 -1 -4 3 355.06 9.69 1 4 -2 70.32 3.95 1 4 -2 68.01 3.78 -1 -4 2 71.19 2.93 1 4 -2 63.13 3.76 -1 -4 2 69.29 3.86 -1 -4 2 69.01 3.87 1 4 -1 5.03 0.94 1 4 -1 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8.38 1.84 -3 -4 -3 5.93 1.53 -3 -4 -3 6.24 1.52 3 4 4 0.64 0.71 3 4 4 1.35 0.94 -3 -4 -4 1.89 1.19 -3 -4 -4 0.50 0.94 -3 -4 -4 2.30 1.11 3 4 5 9.17 1.91 3 4 5 9.23 1.66 -3 -4 -5 10.19 2.01 -3 -4 -5 10.00 1.83 -3 -4 -5 9.63 1.92 3 4 6 18.94 2.29 -3 -4 -6 25.36 3.07 -3 -4 -6 24.20 2.57 -3 -4 -6 20.32 2.60 3 4 6 26.95 3.16 3 4 7 0.71 0.88 -3 -4 -7 1.03 0.98 -3 -4 -7 1.48 0.94 3 4 8 6.76 1.69 -3 -4 -8 5.21 1.56 -3 -4 -8 4.57 1.32 3 4 9 7.19 1.79 3 4 9 7.26 1.66 -3 -4 -9 6.66 1.81 -3 -4 -9 7.52 1.69 3 4 10 7.35 1.92 3 4 10 9.13 1.83 -3 -4 -10 10.11 2.07 3 4 11 3.77 1.66 3 4 11 2.38 1.30 -3 -4 -11 3.28 1.51 -3 -4 -12 15.35 2.61 3 4 12 12.59 2.46 3 4 12 14.93 2.45 3 5 -7 0.17 0.83 -3 -5 7 -0.16 0.73 -3 -5 7 0.30 0.69 3 5 -6 -0.57 0.66 -3 -5 6 0.05 0.83 -3 -5 6 1.30 1.10 3 5 -5 0.17 0.75 3 5 -5 0.91 0.91 -3 -5 5 -0.03 0.72 -3 -5 5 1.73 1.09 3 5 -4 -0.06 0.85 3 5 -4 1.15 1.12 -3 -5 4 0.67 0.86 -3 -5 4 0.85 1.03 3 5 -3 2.54 1.20 3 5 -3 1.55 1.15 -3 -5 3 2.02 1.17 -3 -5 3 2.75 1.23 3 5 -2 3.73 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1.70 3 6 -3 4.21 1.54 3 6 -3 2.94 1.36 -3 -6 3 3.33 1.53 -3 -6 3 4.34 1.61 3 6 -2 25.04 3.41 3 6 -2 26.96 3.49 -3 -6 2 26.43 3.37 -3 -6 2 24.26 3.29 3 6 -1 7.83 2.15 3 6 -1 8.51 2.01 -3 -6 1 8.12 2.03 -3 -6 1 11.89 2.34 3 6 0 33.31 3.73 -3 -6 0 33.49 3.81 -3 -6 0 32.60 3.67 3 6 0 31.90 3.83 3 6 1 5.48 2.03 3 6 1 4.38 1.67 -3 -6 -1 9.43 2.13 -3 -6 -1 6.94 1.70 3 6 2 5.10 1.64 3 6 2 3.78 1.39 -3 -6 -2 6.65 1.78 -3 -6 -2 5.85 1.69 3 6 3 1.38 1.09 -3 -6 -3 0.23 1.10 3 6 3 -0.29 0.63 -3 -6 -3 0.56 0.75 -3 -6 -3 2.52 1.31 3 6 4 0.64 0.80 -3 -6 -4 1.34 1.16 3 6 4 0.54 0.98 -3 -6 -4 1.36 1.12 -3 -6 -4 2.97 1.25 3 6 5 0.58 1.05 3 6 5 0.12 0.79 -3 -6 -5 -0.76 0.87 -3 -6 -5 0.22 0.82 3 6 6 0.82 0.90 3 6 6 1.80 1.05 -3 -6 -6 1.40 1.21 -3 -6 -6 0.81 1.05 -3 -6 -6 1.77 1.06 3 6 7 0.70 1.19 -3 -6 -7 1.27 1.44 -3 -6 -7 0.70 0.87 -4 3 6 5.16 1.77 4 -3 -6 4.26 1.64 -4 3 5 1.17 1.10 4 -3 -5 2.61 1.49 -4 3 4 3.99 1.47 4 -3 -4 8.61 2.10 -4 3 3 1.93 1.11 4 -3 -3 1.25 1.15 -4 3 2 5.61 1.60 4 -3 -2 4.31 1.59 -4 3 1 0.60 0.88 4 -3 -1 0.45 1.48 -4 3 0 41.36 4.18 4 -3 0 31.84 3.87 4 -3 1 4.80 1.69 -4 3 -1 2.14 1.24 4 -3 1 3.68 1.56 4 -3 2 8.47 1.98 -4 3 -2 6.85 1.83 4 -3 2 6.90 2.04 4 -3 3 2.03 1.25 -4 3 -3 1.23 1.09 4 -3 3 1.17 1.30 4 -3 4 6.87 1.84 -4 3 -4 5.60 1.75 4 -3 4 5.22 1.70 4 -3 5 3.07 1.31 -4 3 -5 1.77 1.36 4 -3 5 0.48 1.13 -4 2 9 5.24 1.77 4 -2 -9 10.25 2.34 -4 2 8 0.35 0.65 4 -2 -8 2.90 1.50 -4 2 7 1.26 1.16 4 -2 -7 0.14 1.03 -4 2 6 2.51 1.24 4 -2 -6 3.36 1.23 -4 2 5 10.56 2.23 4 -2 -5 16.16 2.65 -4 2 4 1.16 1.24 4 -2 -4 1.78 1.05 -4 2 3 0.11 0.75 4 -2 -3 3.48 1.63 -4 2 2 52.88 4.54 4 -2 -2 62.83 5.04 -4 2 1 41.66 4.03 4 -2 -1 38.11 4.06 -4 2 0 18.10 2.78 4 -2 0 19.25 2.93 -4 2 -1 2.64 1.18 4 -2 1 1.98 1.22 4 -2 2 7.44 1.81 -4 2 -2 7.92 1.88 4 -2 2 8.37 1.96 4 -2 3 5.72 1.61 -4 2 -3 6.88 1.74 4 -2 3 3.08 1.33 4 -2 4 1.79 1.16 -4 2 -4 3.88 1.51 4 -2 4 2.33 1.28 4 -2 5 -0.07 0.89 -4 2 -5 2.34 1.26 -4 2 -5 0.73 0.87 4 -2 5 1.83 1.32 4 -2 6 0.69 0.97 -4 2 -6 1.03 1.07 -4 2 -6 1.11 0.87 4 -2 6 0.17 1.04 4 -2 7 0.69 0.85 -4 2 -7 2.07 1.16 -4 2 -7 0.62 1.03 4 -2 7 0.54 0.95 4 -2 8 0.48 0.89 -4 2 -8 3.94 1.56 -4 2 -8 0.78 1.16 4 -2 8 2.27 1.38 -4 1 10 0.34 0.92 4 -1 -10 0.84 0.83 -4 1 9 0.84 0.78 4 -1 -9 1.55 1.21 -4 1 8 1.26 1.05 4 -1 -8 2.98 1.41 -4 1 7 0.00 0.65 4 -1 -7 1.21 1.21 -4 1 6 37.19 3.80 4 -1 -6 34.14 3.64 -4 1 5 4.05 1.31 4 -1 -5 8.93 2.01 -4 1 4 9.80 2.02 4 -1 -4 11.46 2.09 -4 1 3 6.99 1.58 4 -1 -3 7.98 1.87 -4 1 2 1.41 1.06 4 -1 -2 3.05 1.34 -4 1 1 36.57 3.67 4 -1 -1 36.90 3.72 -4 1 0 1.38 1.02 4 -1 0 1.65 1.26 -4 1 -1 15.34 2.39 4 -1 1 13.64 2.33 -4 1 -2 5.04 1.51 -4 1 -2 4.67 1.31 4 -1 2 2.81 1.28 4 -1 3 0.70 0.71 -4 1 -3 1.54 1.06 -4 1 -3 2.04 0.84 4 -1 3 -0.47 1.04 4 -1 4 0.61 0.82 -4 1 -4 0.88 0.97 -4 1 -4 1.37 1.02 4 -1 4 0.40 0.89 4 -1 5 1.28 0.99 -4 1 -5 2.17 1.28 -4 1 -5 2.06 1.00 4 -1 5 2.20 1.28 4 -1 6 2.89 1.30 -4 1 -6 0.21 1.05 -4 1 -6 0.98 0.78 4 -1 6 -0.13 0.71 4 -1 7 11.36 2.05 -4 1 -7 9.07 1.96 -4 1 -7 7.20 1.79 4 -1 7 11.85 2.40 4 -1 8 2.57 1.26 -4 1 -8 0.90 1.15 -4 1 -8 1.45 1.06 4 -1 8 2.45 1.07 4 -1 9 10.32 2.10 -4 1 -9 11.89 2.27 4 -1 9 13.70 2.60 -4 0 10 9.02 2.22 4 0 -10 7.58 1.95 -4 0 9 5.01 1.75 4 0 -9 4.01 1.46 -4 0 8 3.64 1.26 4 0 -8 6.77 1.84 -4 0 7 39.83 3.98 4 0 -7 38.15 3.68 -4 0 6 4.26 1.51 4 0 -6 4.81 1.63 -4 0 5 1.68 1.10 -4 0 5 0.59 0.63 4 0 -5 2.95 1.33 -4 0 4 6.82 1.70 -4 0 4 8.65 1.83 4 0 -4 9.65 1.98 -4 0 3 0.56 0.94 -4 0 3 3.07 0.93 4 0 -3 2.34 1.16 -4 0 2 6.85 1.64 -4 0 2 6.92 1.68 4 0 -2 8.31 1.76 -4 0 1 39.59 3.53 4 0 -1 34.22 3.42 -4 0 1 31.95 3.27 -4 0 0 22.04 2.63 4 0 0 17.18 2.51 -4 0 -1 8.87 1.76 4 0 1 10.20 1.96 -4 0 -2 1.57 1.22 4 0 2 0.45 0.72 4 0 3 1.51 1.02 -4 0 -3 3.34 1.36 -4 0 -3 1.29 0.83 4 0 3 0.04 0.80 -4 0 -4 0.23 0.94 4 0 4 0.50 0.75 -4 0 -4 0.71 0.99 -4 0 -4 1.94 0.96 4 0 4 0.71 1.12 4 0 5 12.20 2.01 -4 0 -5 12.25 2.22 -4 0 -5 11.70 2.02 -4 0 -5 10.87 2.05 4 0 5 9.01 1.98 -4 0 -6 31.50 3.42 -4 0 -6 28.70 3.35 4 0 6 29.33 3.42 -4 0 -7 2.01 1.23 -4 0 -7 1.94 1.37 4 0 7 3.68 1.38 -4 0 -8 2.14 1.29 -4 0 -8 3.80 1.43 4 0 8 6.82 1.83 -4 0 -9 1.34 1.26 -4 0 -9 1.12 1.23 4 0 9 2.44 1.37 -4 0 -10 1.98 1.15 4 0 10 4.42 1.60 4 1 -10 4.28 1.56 -4 -1 10 4.35 1.79 -4 -1 10 3.93 1.38 4 1 -10 5.07 1.63 4 1 -9 1.99 1.14 -4 -1 9 1.19 0.93 -4 -1 9 -0.45 0.65 4 1 -9 2.04 1.26 4 1 -8 0.35 0.85 -4 -1 8 1.06 1.01 -4 -1 8 2.13 1.02 4 1 -8 1.67 1.02 4 1 -7 1.65 1.24 -4 -1 7 1.33 1.05 -4 -1 7 0.90 1.19 4 1 -7 3.54 1.25 4 1 -6 5.39 1.62 -4 -1 6 7.24 1.88 -4 -1 6 3.61 1.36 4 1 -6 5.31 1.52 -4 -1 5 56.07 4.42 4 1 -5 57.82 4.25 -4 -1 5 49.98 4.29 4 1 -5 47.48 4.38 4 1 -4 4.40 1.72 -4 -1 4 1.35 1.11 -4 -1 4 0.96 1.07 4 1 -4 1.95 1.18 -4 -1 3 34.85 3.37 4 1 -3 30.79 3.04 -4 -1 3 30.38 3.24 4 1 -3 30.70 3.35 -4 -1 2 25.30 2.84 -4 -1 2 20.98 2.67 4 1 -2 20.85 2.53 4 1 -2 20.15 2.79 4 1 -1 10.79 2.12 -4 -1 1 11.11 2.01 4 1 -1 14.34 2.15 4 1 0 8.48 1.83 -4 -1 0 9.09 1.80 -4 -1 0 12.15 2.02 4 1 0 14.37 2.16 4 1 1 3.43 1.14 -4 -1 -1 2.42 1.24 -4 -1 -1 3.75 1.33 4 1 1 4.23 1.33 4 1 2 3.90 1.25 -4 -1 -2 2.79 1.19 4 1 2 3.21 1.23 4 1 3 3.74 1.20 -4 -1 -3 6.18 1.51 4 1 3 4.08 1.23 -4 -1 -4 11.02 2.16 4 1 4 6.71 1.56 -4 -1 -5 1.92 1.05 4 1 5 4.23 1.35 -4 -1 -6 2.92 1.35 -4 -1 -6 2.68 1.04 4 1 6 4.75 1.48 -4 -1 -7 1.82 1.14 -4 -1 -7 1.38 1.10 4 1 7 1.74 1.13 -4 -1 -8 11.83 2.28 -4 -1 -8 12.58 2.34 4 1 8 8.66 1.89 -4 -1 -9 1.69 1.22 -4 -1 -9 1.92 1.09 4 1 9 0.47 0.86 -4 -1 -10 9.15 2.17 -4 -1 -10 8.55 2.10 4 1 10 8.73 2.03 -4 -1 -11 1.19 0.99 -4 -1 -11 2.21 1.39 4 1 11 3.37 1.47 4 2 -9 2.64 1.26 4 2 -9 3.61 1.40 -4 -2 9 4.47 1.72 -4 -2 9 3.52 1.50 4 2 -8 6.15 1.72 4 2 -8 3.31 1.49 -4 -2 8 8.07 2.06 -4 -2 8 5.08 1.62 4 2 -7 22.83 3.20 -4 -2 7 30.94 3.50 -4 -2 7 32.60 3.67 4 2 -7 33.44 3.49 4 2 -6 47.50 4.46 -4 -2 6 62.92 4.68 -4 -2 6 49.25 4.43 4 2 -6 60.23 4.64 4 2 -5 3.81 1.50 4 2 -5 5.55 1.76 -4 -2 5 2.64 1.38 -4 -2 5 5.41 1.54 4 2 -4 1.97 0.92 4 2 -4 1.15 1.25 -4 -2 4 2.65 1.41 -4 -2 4 2.52 1.11 4 2 -3 6.58 1.69 4 2 -3 7.85 1.82 -4 -2 3 6.61 1.74 4 2 -2 9.10 1.75 4 2 -2 9.99 2.05 -4 -2 2 8.66 1.83 -4 -2 2 10.21 1.99 4 2 -1 4.76 1.46 4 2 -1 9.59 1.99 -4 -2 1 8.47 1.81 -4 -2 1 7.31 1.64 4 2 0 1.99 1.08 4 2 0 2.93 1.16 -4 -2 0 4.78 1.43 -4 -2 0 2.23 1.33 4 2 1 1.24 0.81 4 2 1 0.70 0.65 -4 -2 -1 1.44 1.10 -4 -2 -1 0.80 0.94 4 2 2 4.93 1.42 4 2 2 4.87 1.37 -4 -2 -2 6.76 1.56 -4 -2 -2 4.75 1.39 4 2 3 2.87 1.23 -4 -2 -3 4.21 1.40 4 2 3 3.91 1.30 -4 -2 -3 3.31 1.30 -4 -2 -3 2.30 1.01 4 2 4 10.89 2.09 4 2 4 9.30 1.76 -4 -2 -4 9.23 2.05 -4 -2 -4 8.43 1.69 -4 -2 -4 6.05 1.48 4 2 5 3.43 1.38 -4 -2 -5 4.12 1.63 -4 -2 -6 30.68 3.60 4 2 6 30.43 3.29 -4 -2 -7 22.89 3.21 4 2 7 26.04 3.14 4 2 8 5.87 1.67 -4 -2 -8 4.76 1.65 4 2 9 2.63 1.35 -4 -2 -9 7.00 1.93 4 2 10 3.03 1.46 -4 -2 -10 3.26 1.31 -4 -2 -10 5.87 1.93 4 3 -7 2.23 1.33 4 3 -7 0.14 0.87 -4 -3 7 1.91 1.10 4 3 -6 10.77 2.21 4 3 -6 11.83 2.37 -4 -3 6 14.52 2.57 4 3 -5 0.80 0.92 4 3 -5 1.86 1.25 -4 -3 5 1.69 1.24 -4 -3 5 0.86 0.76 4 3 -4 3.15 1.38 4 3 -4 3.11 1.29 -4 -3 4 6.20 1.63 -4 -3 4 4.42 1.56 4 3 -3 3.75 1.31 4 3 -3 4.20 1.40 -4 -3 3 3.48 1.50 -4 -3 3 3.90 1.42 4 3 -2 1.76 1.30 4 3 -2 2.93 1.34 -4 -3 2 1.50 1.01 -4 -3 2 -0.66 0.86 4 3 -1 1.69 0.98 4 3 -1 -0.14 0.57 -4 -3 1 0.69 0.97 -4 -3 1 0.67 0.79 4 3 0 2.91 1.16 4 3 0 2.42 1.15 -4 -3 0 3.55 1.26 -4 -3 0 3.82 1.36 4 3 1 2.88 1.29 4 3 1 2.21 1.20 -4 -3 -1 4.24 1.36 -4 -3 -1 4.38 1.50 4 3 2 6.26 1.64 4 3 2 7.99 1.79 -4 -3 -2 8.57 1.90 -4 -3 -2 7.35 1.78 4 3 3 3.87 1.51 -4 -3 -3 4.59 1.61 4 3 3 4.89 1.47 -4 -3 -3 2.33 1.07 -4 -3 -3 2.44 1.16 4 3 4 20.38 2.63 4 3 4 23.32 3.09 -4 -3 -4 28.62 3.55 -4 -3 -4 25.85 3.04 -4 -3 -4 22.14 2.74 -4 -3 -5 38.31 4.10 -4 -3 -5 35.44 3.53 4 3 5 44.29 4.27 4 3 6 0.52 0.84 -4 -3 -6 1.46 1.26 4 3 7 21.11 3.02 -4 -3 -7 16.82 2.80 4 3 8 2.45 1.32 -4 -3 -8 3.18 1.44 4 3 9 2.42 1.30 -4 -3 -9 2.11 0.90 4 3 10 3.35 1.49 4 4 -5 6.64 1.88 4 4 -5 6.24 1.89 -4 -4 5 9.25 2.25 -4 -4 5 5.67 1.66 4 4 -4 2.02 1.22 4 4 -4 0.88 0.94 -4 -4 4 1.67 1.24 -4 -4 4 -0.09 0.78 4 4 -3 0.33 0.82 4 4 -3 1.37 1.01 -4 -4 3 -0.29 0.83 -4 -4 3 1.23 1.06 4 4 -2 1.94 1.26 4 4 -2 0.25 0.81 -4 -4 2 0.24 0.89 -4 -4 2 1.44 1.04 4 4 -1 2.35 1.25 4 4 -1 1.88 1.05 -4 -4 1 1.81 1.12 -4 -4 1 1.55 1.15 4 4 0 4.82 1.69 4 4 0 2.96 1.18 -4 -4 0 0.81 0.84 -4 -4 0 4.24 1.42 4 4 1 25.28 3.24 4 4 1 23.34 3.20 -4 -4 -1 22.63 3.07 -4 -4 -1 26.61 3.21 4 4 2 0.05 1.04 4 4 2 2.67 1.24 -4 -4 -2 2.97 1.44 -4 -4 -2 1.90 1.19 4 4 3 9.89 2.28 -4 -4 -3 7.16 1.96 4 4 3 6.41 1.79 -4 -4 -3 7.14 1.87 -4 -4 -3 5.87 1.78 4 4 4 -0.30 0.80 -4 -4 -4 0.20 0.91 4 4 4 1.16 1.08 -4 -4 -4 1.84 1.31 -4 -4 -4 1.95 1.29 4 4 5 5.42 1.70 -4 -4 -5 3.89 1.48 -4 -4 -5 3.62 1.39 4 4 6 1.97 1.27 -4 -4 -6 3.63 1.43 -4 -4 -6 1.04 0.99 4 4 7 0.36 0.86 -4 -4 -7 1.47 1.21 4 4 8 3.43 1.48 -4 -4 -8 4.66 1.82 4 5 2 2.15 1.26 -4 -5 -2 2.69 1.23 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 31333 _shelx_res_file ; TITL dc1_a.res in P-1 (1).res created by SHELXL-2016/4 at 14:36:58 on 31-Jan-2018 REM Old TITL REM SHELXT solution in P-1 REM R1 0.323, Rweak 0.083, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C8 O2 CELL 0.71073 3.9455 6.0809 14.6836 82.653 88.638 84.601 ZERR 1 0.0003 0.0005 0.0011 0.006 0.006 0.007 LATT 1 SFAC C H Cl O UNIT 16 10 2 2 L.S. 4 0 0 PLAN 4 BOND $H LIST 6 MORE -1 CONF fmap 2 53 acta 52 REM REM REM WGHT 0.033500 0.118000 FVAR 1.17016 C1 1 0.380035 0.494884 0.308315 11.00000 0.03888 0.04294 = 0.04192 -0.00384 -0.00049 -0.00807 C2 1 0.514577 0.273231 0.318646 11.00000 0.05654 0.04212 = 0.04496 -0.00035 0.00166 -0.00665 AFIX 43 H2 2 0.493021 0.185559 0.374837 11.00000 -1.20000 AFIX 0 C3 1 0.678823 0.182608 0.246749 11.00000 0.05583 0.04473 = 0.05871 -0.01150 -0.00092 -0.00127 AFIX 43 H3 2 0.771626 0.035173 0.254438 11.00000 -1.20000 AFIX 0 C4 1 0.704755 0.311129 0.163689 11.00000 0.04627 0.05951 = 0.04715 -0.01641 0.00211 -0.00759 C5 1 0.574916 0.531390 0.150961 11.00000 0.06163 0.06224 = 0.04131 0.00168 0.00493 -0.00542 AFIX 43 H5 2 0.595485 0.617285 0.094315 11.00000 -1.20000 AFIX 0 C6 1 0.414885 0.621384 0.223413 11.00000 0.05395 0.04366 = 0.04813 0.00168 0.00308 -0.00085 AFIX 43 H6 2 0.327970 0.770037 0.215556 11.00000 -1.20000 AFIX 0 C7 1 0.204736 0.600388 0.384152 11.00000 0.04796 0.04400 = 0.04501 -0.00174 0.00217 -0.00665 C8 1 0.081954 0.458170 0.466048 11.00000 0.04767 0.04305 = 0.04395 -0.00232 0.00146 -0.00459 AFIX 43 H8 2 0.123290 0.304322 0.469025 11.00000 -1.20000 AFIX 0 CL1 3 0.903534 0.192443 0.072523 11.00000 0.07989 0.09262 = 0.06212 -0.03258 0.01479 -0.00215 O1 4 0.155787 0.802146 0.380031 11.00000 0.10342 0.04102 = 0.06168 -0.00147 0.02447 -0.00062 HKLF 4 REM dc1_a.res in P-1 REM R1 = 0.0475 for 1256 Fo > 4sig(Fo) and 0.0549 for all 1416 data REM 91 parameters refined using 0 restraints END WGHT 0.0335 0.1180 REM Highest difference peak 0.178, deepest hole -0.195, 1-sigma level 0.033 Q1 1 0.1813 0.5044 0.4205 11.00000 0.05 0.18 Q2 1 0.3425 0.3795 0.3040 11.00000 0.05 0.18 Q3 1 0.7300 0.1167 0.0632 11.00000 0.05 0.17 Q4 1 0.2789 0.5423 0.3402 11.00000 0.05 0.16 ; _shelx_res_checksum 45840 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy C C1 0.3800(5) 0.4949(3) 0.30832(13) 0.0411(4) Uani d 1 C C2 0.5146(5) 0.2732(3) 0.31865(14) 0.0482(5) Uani d 1 H H2 0.493021 0.185559 0.374837 0.058 Uiso calc 1 C C3 0.6788(6) 0.1826(4) 0.24675(15) 0.0529(5) Uani d 1 H H3 0.771626 0.035173 0.254438 0.063 Uiso calc 1 C C4 0.7048(5) 0.3111(4) 0.16369(14) 0.0500(5) Uani d 1 C C5 0.5749(6) 0.5314(4) 0.15096(15) 0.0559(6) Uani d 1 H H5 0.595485 0.617285 0.094315 0.067 Uiso calc 1 C C6 0.4149(5) 0.6214(3) 0.22341(14) 0.0495(5) Uani d 1 H H6 0.327970 0.770037 0.215556 0.059 Uiso calc 1 C C7 0.2047(5) 0.6004(3) 0.38415(14) 0.0459(5) Uani d 1 C C8 0.0820(5) 0.4582(3) 0.46605(13) 0.0452(5) Uani d 1 H H8 0.123290 0.304322 0.469025 0.054 Uiso calc 1 Cl Cl1 0.90353(18) 0.19244(12) 0.07252(4) 0.0768(3) Uani d 1 O O1 0.1558(5) 0.8021(2) 0.38003(11) 0.0699(5) Uani 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 C1 0.0389(10) 0.0429(10) 0.0419(10) -0.0081(8) -0.0005(8) -0.0038(8) C2 0.0565(13) 0.0421(11) 0.0450(11) -0.0066(9) 0.0017(9) -0.0003(9) C3 0.0558(13) 0.0447(11) 0.0587(13) -0.0013(10) -0.0009(10) -0.0115(10) C4 0.0463(12) 0.0595(13) 0.0471(12) -0.0076(10) 0.0021(9) -0.0164(10) C5 0.0616(14) 0.0622(13) 0.0413(11) -0.0054(11) 0.0049(10) 0.0017(10) C6 0.0539(12) 0.0437(11) 0.0481(12) -0.0008(9) 0.0031(9) 0.0017(9) C7 0.0480(11) 0.0440(11) 0.0450(11) -0.0066(9) 0.0022(9) -0.0017(8) C8 0.0477(12) 0.0431(10) 0.0440(11) -0.0046(9) 0.0015(8) -0.0023(8) Cl1 0.0799(5) 0.0926(5) 0.0621(4) -0.0021(4) 0.0148(3) -0.0326(3) O1 0.1034(14) 0.0410(8) 0.0617(10) -0.0006(8) 0.0245(9) -0.0015(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle C2 C1 C7 . 122.61(18) C6 C1 C2 . 118.30(19) C6 C1 C7 . 119.08(18) C1 C2 H2 . 119.6 C3 C2 C1 . 120.72(19) C3 C2 H2 . 119.6 C2 C3 H3 . 120.3 C4 C3 C2 . 119.4(2) C4 C3 H3 . 120.3 C3 C4 C5 . 121.4(2) C3 C4 Cl1 . 118.98(17) C5 C4 Cl1 . 119.60(17) C4 C5 H5 . 120.6 C6 C5 C4 . 118.8(2) C6 C5 H5 . 120.6 C1 C6 H6 . 119.3 C5 C6 C1 . 121.3(2) C5 C6 H6 . 119.3 C1 C7 C8 . 119.63(17) O1 C7 C1 . 120.95(18) O1 C7 C8 . 119.41(19) C7 C8 H8 . 118.8 C8 C8 C7 2_566 122.3(2) C8 C8 H8 2_566 118.8 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance C1 C2 . 1.392(3) C1 C6 . 1.390(3) C1 C7 . 1.481(3) C2 H2 . 0.9300 C2 C3 . 1.374(3) C3 H3 . 0.9300 C3 C4 . 1.369(3) C4 C5 . 1.379(3) C4 Cl1 . 1.737(2) C5 H5 . 0.9300 C5 C6 . 1.372(3) C6 H6 . 0.9300 C7 C8 . 1.488(3) C7 O1 . 1.218(2) C8 C8 2_566 1.307(4) C8 H8 . 0.9300 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_4 _geom_torsion C1 C2 C3 C4 . -1.1(3) C1 C7 C8 C8 2_566 -178.2(2) C2 C1 C6 C5 . 0.5(3) C2 C1 C7 C8 . -17.0(3) C2 C1 C7 O1 . 163.9(2) C2 C3 C4 C5 . 1.2(3) C2 C3 C4 Cl1 . -178.37(16) C3 C4 C5 C6 . -0.4(3) C4 C5 C6 C1 . -0.4(3) C6 C1 C2 C3 . 0.3(3) C6 C1 C7 C8 . 163.48(18) C6 C1 C7 O1 . -15.6(3) C7 C1 C2 C3 . -179.24(19) C7 C1 C6 C5 . -179.94(19) Cl1 C4 C5 C6 . 179.15(16) O1 C7 C8 C8 2_566 0.9(4) _cod_database_fobs_code 2242382