# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 #TrackingRef '- MCE.cif' _audit_creation_method SHELXL-97 # PROCESSING SUMMARY ( IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? # SUBMISSION DETAILS _publ_contact_author_name 'Andrzej Katrusiak' _publ_contact_author_address ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; _publ_contact_author_email katran@amu.edu.pl _publ_contact_letter ; Please consider this CIF submission for publication in CrystEngComm ; _publ_requested_category FO _publ_requested_coeditor_name ? # TITLE AND AUTHOR LIST _publ_section_title ; Chemistry of density: extension and structural origin of Carnelleys rule in chloroethanes ; loop_ _publ_author_name _publ_author_address M.Podsiadlo ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; M.Bujak ; Faculty of Chemistry University of Opole Oleska 48 45-052 Opole Poland ; A.Katrusiak ; Faculty of Chemistry Adam Mickiewicz University Grunwaldzka 6 60-780 Pozna\'n Poland ; ############################################################################# data_1ce_2.62GPa _database_code_depnum_ccdc_archive 'CCDC 844507' #TrackingRef '- MCE.cif' # CHEMICAL DATA _audit_creation_method SHELXL-97 _chemical_name_systematic ; chloroethane ; _chemical_name_common chloroethane _chemical_melting_point 134 _chemical_formula_moiety 'C2 H5 Cl' _chemical_formula_sum 'C2 H5 Cl' _chemical_formula_weight 64.51 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' # CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 8.8941(13) _cell_length_b 8.8941(13) _cell_length_c 6.3353(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 434.01(13) _cell_formula_units_Z 6 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 2536 _cell_measurement_theta_min 2.64 _cell_measurement_theta_max 27.87 _exptl_crystal_description cylinder _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 204 _exptl_absorpt_coefficient_mu 0.973 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.53 _exptl_absorpt_correction_T_max 0.82 _exptl_absorpt_process_details ; Correction for absorption of the diamond-anvil cell and the sample were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam Mickiewicz University Pozna\'n; Katrusiak, A. (2004) Z. Kristallogr. 219, 461-467). ; # EXPERIMENTAL DATA _exptl_special_details ; Data were collected at room temperature and pressure of 2.62(5) GPa (2620000 kPa) with the crystal obtained by the in-situ high-pressure crystallization technique. Pressure was determined by monitoring the shift of the ruby R1-fluorescence line. ; _diffrn_ambient_temperature 295(2) _diffrn_ambient_environment 'diamond-anvil cell' _diffrn_ambient_pressure 2620000 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM-4 CCD' _diffrn_measurement_method '\f- and \w-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 1918 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_sigmaI/netI 0.0122 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 27.87 _reflns_number_total 196 _reflns_number_gt 191 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2004)' _computing_cell_refinement 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A. 2003)' _computing_structure_solution 'SHELXS--97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL--97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material 'SHELXL--97 (Sheldrick, 1997)' # REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The DAC imposes severe restrictions on which reflections can be collected, resulting in a low data:parameter ratio. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.1694P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 196 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0226 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0515 _refine_ls_wR_factor_gt 0.0500 _refine_ls_goodness_of_fit_ref 1.182 _refine_ls_restrained_S_all 1.182 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.10913(9) 0.45440(9) 0.2500 0.0323(3) Uani 1 2 d S . . C1 C -0.1216(4) 0.3049(4) 0.2500 0.0298(7) Uani 1 2 d S . . H1 H -0.162(3) 0.334(3) 0.377(3) 0.045(6) Uiso 1 1 d . . . C2 C -0.1597(4) 0.1210(4) 0.2500 0.0306(7) Uani 1 2 d S . . H21 H -0.275(5) 0.047(5) 0.2500 0.047(9) Uiso 1 2 d S . . H22 H -0.111(3) 0.099(3) 0.132(3) 0.055(6) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0275(4) 0.0253(4) 0.0386(4) 0.000 0.000 0.0090(3) C1 0.0229(15) 0.0269(15) 0.0371(14) 0.000 0.000 0.0105(13) C2 0.0306(19) 0.0257(16) 0.0330(14) 0.000 0.000 0.0122(14) # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C1 1.803(3) . ? C1 C2 1.495(4) . ? C1 H1 0.968(19) . ? C2 H21 0.90(4) . ? C2 H22 0.93(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Cl1 111.0(2) . . ? C2 C1 H1 112.2(13) . . ? Cl1 C1 H1 104.0(13) . . ? C1 C2 H21 110(2) . . ? C1 C2 H22 111.0(15) . . ? H21 C2 H22 109(2) . . ? _diffrn_measured_fraction_theta_max 0.517 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.517 _refine_diff_density_max 0.246 _refine_diff_density_min -0.151 _refine_diff_density_rms 0.035 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 1 0 202.94 180.80 0.36 o -1 2 0 868.91 851.64 5.47 o -2 3 0 1827.85 1809.52 24.83 o -1 3 0 277.15 285.97 2.04 o -3 4 0 108.67 100.25 1.16 o -2 4 0 353.64 352.54 2.45 o -4 5 0 2455.20 2516.71 17.75 o -3 5 0 15.44 15.88 0.43 o -2 5 0 855.11 880.02 5.39 o -4 6 0 143.51 144.03 1.25 o -3 6 0 438.21 434.46 2.61 o -5 7 0 366.66 365.63 2.20 o -4 7 0 6.17 5.71 0.58 o -3 7 0 237.06 243.46 2.93 o -5 8 0 22.31 22.56 0.82 o -4 8 0 179.73 178.95 2.80 o -6 9 0 13.59 13.05 1.05 o -5 9 0 0.65 0.90 0.47 o -6 10 0 80.63 83.59 1.82 o -6 11 0 9.94 8.74 2.39 o 0 1 1 160.71 171.28 1.23 o -1 2 1 2521.09 2460.30 14.65 o 0 2 1 275.95 277.81 1.08 o -2 3 1 41.27 33.48 1.42 o -1 3 1 4866.67 4861.91 39.28 o 0 3 1 5.41 5.46 0.37 o -3 4 1 0.36 1.16 0.13 o -2 4 1 1392.62 1451.91 14.94 o -1 4 1 200.07 217.14 3.55 o -4 5 1 19.63 18.95 0.49 o -3 5 1 122.17 118.14 0.71 o -2 5 1 43.55 51.62 0.43 o -5 6 1 88.12 85.89 1.25 o -4 6 1 33.92 38.59 0.60 o -3 6 1 1906.23 1933.95 14.47 o -2 6 1 454.29 430.16 7.50 o -5 7 1 855.54 880.96 6.21 o -4 7 1 129.33 128.88 1.11 o -3 7 1 7.30 7.56 0.59 o -6 8 1 6.17 6.76 0.99 o -5 8 1 57.54 56.68 1.02 o -4 8 1 12.85 12.39 0.57 o -6 9 1 28.38 30.03 0.94 o -5 9 1 145.47 145.68 1.45 o -4 9 1 264.22 252.44 7.18 o -6 10 1 64.81 67.82 1.19 o -5 10 1 9.26 7.42 0.91 o -7 11 1 162.35 163.97 3.08 o -6 11 1 9.60 5.80 0.99 o 0 1 2 166.08 163.90 1.12 o -1 2 2 516.15 519.60 2.89 o 0 2 2 23.52 27.90 0.24 o -2 3 2 1465.38 1448.69 16.36 o -1 3 2 264.05 257.98 1.66 o 0 3 2 54.74 53.48 0.50 o -3 4 2 120.25 120.58 0.67 o -2 4 2 174.05 168.61 1.02 o -1 4 2 100.29 101.55 0.91 o 0 4 2 701.76 689.98 13.36 o -4 5 2 1743.26 1731.62 10.28 o -3 5 2 7.23 5.45 0.27 o -2 5 2 507.68 526.98 5.57 o -5 6 2 32.41 29.49 0.93 o -4 6 2 93.80 92.61 0.78 o -3 6 2 369.24 366.07 3.08 o -2 6 2 52.21 51.56 1.18 o -5 7 2 305.91 305.36 2.29 o -4 7 2 14.91 13.42 0.56 o -3 7 2 183.69 197.93 2.16 o -6 8 2 400.15 398.66 4.37 o -5 8 2 16.90 16.42 0.61 o -4 8 2 151.02 150.88 1.46 o -3 8 2 40.15 33.65 3.86 o -6 9 2 9.33 7.37 0.87 o -5 9 2 0.71 1.03 0.42 o -4 9 2 176.41 182.36 3.39 o -6 10 2 67.61 70.77 1.78 o -5 10 2 198.25 197.30 3.00 o -7 11 2 91.20 87.34 2.52 o -6 11 2 8.50 5.53 1.66 o 0 1 3 203.84 188.13 1.36 o -1 2 3 887.13 896.12 6.35 o 0 2 3 26.57 24.29 0.66 o -2 3 3 4.70 2.97 0.19 o -1 3 3 1935.58 1958.49 15.75 o 0 3 3 5.94 6.08 0.25 o -3 4 3 3.12 2.94 0.28 o -2 4 3 532.82 537.89 4.40 o -1 4 3 36.03 34.86 0.65 o 0 4 3 569.77 576.65 2.96 o -4 5 3 18.13 16.51 0.66 o -3 5 3 90.29 83.70 0.95 o -2 5 3 22.95 20.86 0.50 o -1 5 3 15.18 16.04 0.70 o 0 5 3 265.75 267.45 2.42 o -5 6 3 63.55 66.04 1.07 o -4 6 3 22.06 23.69 0.65 o -3 6 3 1138.16 1168.14 6.37 o -2 6 3 274.66 268.54 5.18 o -6 7 3 97.31 95.53 2.72 o -5 7 3 571.47 592.33 4.74 o -4 7 3 83.23 85.62 0.98 o -3 7 3 8.65 8.24 0.92 o -6 8 3 4.41 3.43 0.73 o -5 8 3 46.59 42.75 1.16 o -4 8 3 5.04 4.37 0.55 o -3 8 3 42.04 36.91 2.56 o -6 9 3 16.67 11.05 1.98 o -5 9 3 99.54 92.44 3.21 o -4 9 3 177.46 179.13 4.08 o -5 10 3 5.84 2.15 1.15 o 0 0 4 3595.18 3604.36 39.05 o 0 1 4 73.36 71.09 0.45 o -1 2 4 161.03 160.41 0.99 o 0 2 4 16.25 14.85 0.31 o -2 3 4 653.47 643.16 5.12 o -1 3 4 130.82 121.68 1.19 o 0 3 4 11.88 12.44 0.43 o -3 4 4 69.18 71.51 0.76 o -2 4 4 63.39 56.68 0.77 o -1 4 4 60.83 60.43 0.80 o 0 4 4 296.82 306.61 3.38 o -4 5 4 816.03 907.01 16.40 o -3 5 4 1.92 1.56 0.38 o -2 5 4 217.08 225.26 2.25 o -1 5 4 87.00 80.47 1.39 o 0 5 4 267.28 264.33 3.99 o -5 6 4 15.11 15.11 0.88 o -4 6 4 43.75 43.41 0.98 o -3 6 4 199.59 198.66 3.52 o -2 6 4 33.88 34.04 1.11 o -6 7 4 17.20 14.80 3.18 o -5 7 4 169.95 165.43 3.55 o -4 7 4 12.43 10.22 1.04 o -3 7 4 93.68 97.49 2.09 o -6 8 4 220.12 228.56 3.01 o -5 8 4 8.56 7.00 1.42 o -4 8 4 84.49 84.72 3.16 o -3 8 4 24.27 21.26 1.63 o -6 9 4 4.38 4.06 1.76 o -4 9 4 95.79 97.14 3.72 o -7 10 4 11.42 6.24 2.89 o -5 10 4 112.23 109.00 5.24 o 0 1 5 67.13 64.68 0.61 o -1 2 5 305.02 319.96 2.20 o 0 2 5 4.55 3.44 0.37 o -2 3 5 1.62 1.08 0.23 o -1 3 5 683.11 712.94 5.10 o 0 3 5 1.79 1.32 0.30 o -3 4 5 0.63 0.97 0.43 o -2 4 5 209.96 205.07 3.56 o -1 4 5 18.50 17.31 0.64 o 0 4 5 232.44 233.17 2.15 o -4 5 5 6.63 5.36 1.01 o -2 5 5 7.59 5.19 0.61 o -1 5 5 5.56 3.55 0.65 o 0 5 5 107.24 109.14 2.54 o -5 6 5 26.33 26.69 1.53 o -4 6 5 10.64 9.73 1.10 o -3 6 5 491.48 521.89 5.09 o -2 6 5 119.68 117.84 2.40 o -6 7 5 43.68 44.36 2.82 o -5 7 5 260.41 261.56 6.09 o -3 7 5 3.98 2.01 0.87 o -6 8 5 1.99 3.09 1.39 o -3 8 5 19.34 17.85 1.91 o -4 9 5 81.18 76.29 2.67 o 0 1 6 21.51 18.59 0.62 o -1 2 6 44.42 41.99 0.81 o 0 2 6 5.51 3.82 0.35 o -2 3 6 199.96 206.25 2.95 o -1 3 6 39.73 40.51 0.84 o 0 3 6 8.13 6.79 0.55 o -3 4 6 21.37 20.77 2.38 o -1 4 6 17.60 15.18 0.84 o 0 4 6 111.31 102.18 5.38 o -4 5 6 301.92 321.25 4.56 o -2 5 6 89.97 84.05 2.37 o -1 5 6 32.11 33.10 1.63 o 0 5 6 104.70 99.77 4.23 o -5 6 6 6.74 4.48 1.04 o -2 6 6 11.87 11.01 1.04 o -3 7 6 33.11 25.98 10.03 o -3 8 6 9.22 3.13 2.10 o 0 1 7 15.93 13.94 1.43 o -1 2 7 93.74 91.49 1.99 o 0 2 7 2.24 1.91 0.53 o -2 3 7 0.60 1.53 0.54 o -1 3 7 211.04 222.37 6.96 o 0 3 7 0.07 2.36 0.63 o -1 4 7 8.41 6.19 0.91 o 0 4 7 68.46 72.20 3.56 o -1 5 7 1.23 1.28 0.65 o 0 5 7 27.54 25.11 4.26 o 0 2 8 1.11 1.48 0.94 o -2 3 8 48.47 46.46 5.83 o ############################################################################# data_2ce_3.04GPa _database_code_depnum_ccdc_archive 'CCDC 844508' #TrackingRef '- MCE.cif' # CHEMICAL DATA _audit_creation_method SHELXL-97 _chemical_name_systematic ; chloroethane ; _chemical_name_common chloroethane _chemical_melting_point 134 _chemical_formula_moiety 'C2 H5 Cl' _chemical_formula_sum 'C2 H5 Cl' _chemical_formula_weight 64.51 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' # CRYSTAL DATA _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 8.8116(12) _cell_length_b 8.8116(12) _cell_length_c 6.2705(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 421.64(12) _cell_formula_units_Z 6 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3101 _cell_measurement_theta_min 4.21 _cell_measurement_theta_max 27.11 _exptl_crystal_description cylinder _exptl_crystal_colour colourless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 204 _exptl_absorpt_coefficient_mu 1.002 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_process_details ; Correction for absorption of the diamond-anvil cell and the sample were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam Mickiewicz University Pozna\'n; Katrusiak, A. (2004) Z. Kristallogr. 219, 461-467). ; # EXPERIMENTAL DATA _exptl_special_details ; Data were collected at room temperature and pressure of 3.04(5) GPa (3040000 kPa) with the crystal obtained by the in-situ high-pressure crystallization technique. Pressure was determined by monitoring the shift of the ruby R1-fluorescence line. ; _diffrn_ambient_temperature 295(2) _diffrn_ambient_environment 'diamond-anvil cell' _diffrn_ambient_pressure 3040000 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM-4 CCD' _diffrn_measurement_method '\f- and \w-scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 1640 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_sigmaI/netI 0.0139 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 4.21 _diffrn_reflns_theta_max 27.11 _reflns_number_total 169 _reflns_number_gt 167 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2004)' _computing_cell_refinement 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A. 2003)' _computing_structure_solution 'SHELXS--97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL--97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material 'SHELXL--97 (Sheldrick, 1997)' # REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The DAC imposes severe restrictions on which reflections can be collected, resulting in a low data:parameter ratio. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.1230P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 169 _refine_ls_number_parameters 30 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0175 _refine_ls_R_factor_gt 0.0172 _refine_ls_wR_factor_ref 0.0442 _refine_ls_wR_factor_gt 0.0440 _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_restrained_S_all 1.096 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.11002(8) 0.45452(8) 0.2500 0.0291(3) Uani 1 2 d S . . C1 C -0.1222(3) 0.3048(3) 0.2500 0.0267(6) Uani 1 2 d S . . H1 H -0.161(2) 0.338(2) 0.381(2) 0.038(5) Uiso 1 1 d . . . C2 C -0.1614(4) 0.1190(3) 0.2500 0.0276(6) Uani 1 2 d S . . H21 H -0.277(4) 0.053(4) 0.2500 0.036(8) Uiso 1 2 d S . . H22 H -0.112(3) 0.098(3) 0.124(3) 0.054(5) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0246(4) 0.0229(4) 0.0347(3) 0.000 0.000 0.0080(3) C1 0.0192(14) 0.0245(13) 0.0350(11) 0.000 0.000 0.0098(11) C2 0.0276(15) 0.0208(13) 0.0298(11) 0.000 0.000 0.0088(12) # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C1 1.797(2) . ? C1 C2 1.495(3) . ? C1 H1 0.991(16) . ? C2 H21 0.89(3) . ? C2 H22 0.963(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Cl1 111.0(2) . . ? C2 C1 H1 113.5(9) . . ? Cl1 C1 H1 102.7(10) . . ? C1 C2 H21 106(2) . . ? C1 C2 H22 109.4(13) . . ? H21 C2 H22 110.7(16) . . ? _diffrn_measured_fraction_theta_max 0.499 _diffrn_reflns_theta_full 27.11 _diffrn_measured_fraction_theta_full 0.499 _refine_diff_density_max 0.137 _refine_diff_density_min -0.109 _refine_diff_density_rms 0.025 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 2 0 15.74 18.66 0.17 o -1 3 0 286.70 299.45 2.37 o 0 3 0 206.02 219.46 1.57 o -3 4 0 92.27 88.69 1.34 o -2 4 0 374.97 377.76 4.24 o -3 5 0 18.24 17.46 0.40 o -5 6 0 52.66 54.52 0.59 o -4 6 0 165.74 169.08 1.50 o -3 6 0 459.54 441.71 8.96 o -5 7 0 374.00 358.58 10.99 o -4 7 0 9.55 9.75 0.33 o -6 8 0 531.56 541.50 5.24 o -5 8 0 18.44 18.95 0.40 o -6 9 0 11.26 12.42 1.04 o -5 9 0 1.10 1.42 0.46 o -7 10 0 27.08 21.59 0.71 o -6 10 0 79.46 86.32 3.40 o -7 11 0 120.21 113.97 3.89 o 0 1 1 167.77 179.60 1.42 o 0 2 1 262.90 265.85 2.24 o -2 3 1 46.55 43.59 0.55 o 0 3 1 6.81 6.63 0.12 o -3 4 1 1.98 1.96 0.08 o -2 4 1 1440.84 1486.10 17.20 o 0 4 1 851.19 856.47 5.29 o -4 5 1 17.01 18.80 0.23 o -3 5 1 126.42 134.25 0.74 o -2 5 1 41.57 49.35 0.43 o -5 6 1 87.16 86.59 0.84 o -4 6 1 36.13 38.13 0.33 o -3 6 1 2016.25 1942.97 15.40 o -6 7 1 178.31 175.75 2.31 o -5 7 1 862.56 850.37 15.53 o -4 7 1 136.50 135.29 1.24 o -6 8 1 6.50 5.88 0.27 o -5 8 1 58.00 58.86 0.88 o -4 8 1 17.72 21.01 1.25 o -7 9 1 108.48 109.23 2.48 o -6 9 1 37.36 38.79 0.56 o -5 9 1 170.98 170.94 1.24 o -7 10 1 148.42 146.04 1.79 o -6 10 1 75.01 77.47 1.18 o -7 11 1 187.67 184.98 10.84 o 0 1 2 177.19 172.08 0.84 o -1 2 2 510.53 510.49 4.03 o 0 2 2 21.24 21.94 0.21 o -2 3 2 1560.54 1546.51 20.35 o -1 3 2 270.61 260.81 2.89 o 0 3 2 54.84 53.72 0.42 o -3 4 2 114.52 114.89 0.96 o -2 4 2 184.11 181.33 1.23 o 0 4 2 708.36 740.59 9.53 o -4 5 2 1792.90 1762.56 21.73 o -3 5 2 8.75 6.59 0.14 o -2 5 2 479.67 484.74 1.66 o -5 6 2 35.06 34.36 0.53 o -4 6 2 107.39 105.79 1.89 o -3 6 2 393.57 391.17 2.83 o -6 7 2 43.55 45.20 1.70 o -5 7 2 314.02 306.58 3.23 o -4 7 2 21.34 20.55 0.30 o -6 8 2 441.44 452.42 7.24 o -5 8 2 13.66 13.59 0.33 o -4 8 2 152.77 149.23 1.81 o -7 9 2 32.24 31.01 1.21 o -6 9 2 7.49 6.61 0.61 o -5 9 2 1.32 1.23 0.31 o -7 10 2 20.91 18.29 0.64 o -6 10 2 68.22 70.79 0.96 o 0 1 3 218.07 197.10 0.91 o -1 2 3 878.27 914.59 5.59 o 0 2 3 24.27 23.98 0.14 o -2 3 3 5.21 4.48 0.10 o -1 3 3 1971.22 1935.65 14.50 o 0 3 3 6.76 5.24 0.19 o -3 4 3 5.62 5.55 0.13 o -2 4 3 563.49 569.12 5.77 o -1 4 3 37.20 31.15 0.34 o 0 4 3 585.30 592.03 5.94 o -4 5 3 17.89 17.59 0.31 o -3 5 3 99.94 98.53 1.01 o -2 5 3 23.17 20.78 0.59 o 0 5 3 299.29 308.99 4.56 o -5 6 3 64.38 64.57 2.11 o -4 6 3 22.76 23.89 0.32 o -3 6 3 1235.68 1227.87 12.25 o -6 7 3 102.71 102.67 1.73 o -5 7 3 593.31 610.21 5.46 o -4 7 3 90.69 91.73 1.10 o -6 8 3 4.67 5.16 0.35 o -5 8 3 49.67 47.52 0.68 o -4 8 3 7.40 6.20 0.77 o -7 9 3 79.80 77.80 3.00 o -6 9 3 23.61 23.40 0.57 o -5 9 3 119.92 121.98 2.22 o -7 10 3 102.94 99.05 2.72 o -6 10 3 51.55 51.14 2.52 o 0 1 4 76.07 72.33 0.37 o -1 2 4 163.64 161.25 0.72 o 0 2 4 15.08 13.61 0.17 o -2 3 4 711.92 693.74 5.49 o -1 3 4 139.99 133.39 2.75 o 0 3 4 13.46 12.45 0.30 o -3 4 4 70.39 71.25 0.76 o -2 4 4 71.31 64.36 0.61 o -1 4 4 60.51 59.66 1.86 o 0 4 4 310.81 310.17 8.95 o -4 5 4 873.09 880.36 16.81 o -3 5 4 2.70 1.98 0.21 o -2 5 4 215.64 217.49 3.41 o 0 5 4 293.84 299.58 2.40 o -5 6 4 17.41 16.36 0.79 o -4 6 4 52.98 51.88 1.03 o -3 6 4 216.81 214.84 2.16 o -6 7 4 24.08 26.18 1.41 o -5 7 4 179.32 178.72 2.71 o -4 7 4 16.74 15.16 0.98 o -6 8 4 251.23 279.77 6.43 o -5 8 4 7.14 4.07 0.52 o -4 8 4 88.67 89.28 2.53 o -6 9 4 3.53 3.66 0.58 o -5 9 4 0.70 1.45 0.62 o 0 1 5 73.13 68.76 0.46 o -1 2 5 318.61 326.25 2.79 o 0 2 5 4.66 4.40 0.21 o -2 3 5 1.85 1.29 0.16 o -1 3 5 741.81 755.09 5.69 o 0 3 5 1.31 0.77 0.20 o -3 4 5 1.05 1.33 0.18 o -2 4 5 236.42 239.84 2.48 o -1 4 5 22.26 20.36 1.12 o 0 4 5 249.39 260.41 5.18 o -4 5 5 6.50 6.42 0.36 o -3 5 5 40.20 40.52 0.82 o -2 5 5 7.60 6.76 0.50 o 0 5 5 126.09 123.37 6.51 o -5 6 5 28.33 27.78 0.82 o -4 6 5 11.64 11.51 0.56 o -3 6 5 558.22 586.21 2.34 o -5 7 5 280.69 281.88 16.28 o -4 7 5 42.15 44.55 1.55 o -6 8 5 2.06 2.13 0.49 o -5 8 5 22.36 20.09 2.12 o 0 0 6 1337.95 1333.18 22.25 o 0 1 6 23.26 22.12 0.26 o -1 2 6 47.25 45.73 0.53 o 0 2 6 5.57 4.73 0.29 o -2 3 6 229.87 229.68 3.79 o -1 3 6 46.39 45.07 0.54 o 0 3 6 10.03 8.91 0.73 o -3 4 6 22.24 24.19 0.64 o -2 4 6 31.21 29.01 0.68 o -1 4 6 18.46 17.28 1.04 o 0 4 6 124.28 126.36 3.83 o -4 5 6 340.75 331.91 3.65 o -3 5 6 1.48 0.93 0.41 o -2 5 6 96.55 93.09 3.51 o -5 6 6 8.09 8.34 1.11 o -3 6 6 81.01 85.49 2.67 o -4 7 6 4.53 4.33 0.57 o 0 1 7 19.17 19.56 0.40 o -1 2 7 104.63 109.62 1.41 o 0 2 7 2.21 1.26 0.24 o -1 3 7 245.71 252.54 7.14 o 0 3 7 0.02 0.28 0.23 o -2 4 7 81.66 84.25 1.91 o 0 4 7 80.31 81.65 5.51 o -4 5 7 1.80 1.19 0.79 o 0 1 8 5.79 4.51 1.32 o ############################################################################# data_3ce_120K _database_code_depnum_ccdc_archive 'CCDC 844509' #TrackingRef '- MCE.cif' # CHEMICAL DATA _audit_creation_method SHELXL-97 _chemical_name_systematic ; chloroethane ; _chemical_name_common chloroethane _chemical_melting_point 134 _chemical_formula_moiety 'C2 H5 Cl' _chemical_formula_sum 'C2 H5 Cl' _chemical_formula_weight 64.51 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' # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.3006(7) _cell_length_b 9.8562(15) _cell_length_c 6.8405(10) _cell_angle_alpha 90.00 _cell_angle_beta 98.173(13) _cell_angle_gamma 90.00 _cell_volume 353.74(9) _cell_formula_units_Z 4 _cell_measurement_temperature 120.0(1) _cell_measurement_reflns_used 2181 _cell_measurement_theta_min 3.65 _cell_measurement_theta_max 24.99 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 136 _exptl_absorpt_coefficient_mu 0.796 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.85 _exptl_absorpt_process_details ; Correction for absorption was made using XEMP (SHELXTL, Sheldrick (1990)). ; _exptl_special_details ; Data were collected at ambient pressure (100 kPa) and 120 K with the crystal obtained by the in-situ low-temperature crystallization technique. ; # EXPERIMENTAL DATA _diffrn_ambient_temperature 120.0(1) _diffrn_ambient_pressure 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM-4 CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 2120 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_sigmaI/netI 0.0331 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 3.65 _diffrn_reflns_theta_max 24.99 _reflns_number_total 620 _reflns_number_gt 521 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2004)' _computing_cell_refinement 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_structure_solution 'SHELXS--97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL--97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material 'SHELXL--97 (Sheldrick, 1997)' # REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 620 _refine_ls_number_parameters 48 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0654 _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.1540 _refine_ls_wR_factor_gt 0.1510 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.21309(13) 0.94028(8) 0.80069(11) 0.0506(5) Uani 1 1 d . . . C1 C -0.0970(6) 0.8729(4) 0.7158(5) 0.0492(9) Uani 1 1 d . . . H11 H -0.104(10) 0.859(5) 0.585(8) 0.093(16) Uiso 1 1 d . . . H12 H -0.190(15) 0.953(8) 0.746(13) 0.15(3) Uiso 1 1 d . . . C2 C -0.1508(7) 0.7491(4) 0.8223(6) 0.0484(9) Uani 1 1 d . . . H21 H -0.302(9) 0.714(5) 0.774(6) 0.063(12) Uiso 1 1 d . . . H22 H -0.016(12) 0.687(5) 0.789(8) 0.092(15) Uiso 1 1 d . . . H23 H -0.142(9) 0.764(4) 0.956(8) 0.076(13) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0387(6) 0.0592(7) 0.0548(6) -0.0041(3) 0.0096(4) -0.0078(3) C1 0.0359(18) 0.058(2) 0.0511(18) 0.0115(17) -0.0031(13) -0.0034(15) C2 0.0431(18) 0.0422(18) 0.056(2) 0.0041(15) -0.0075(16) -0.0036(15) # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C1 1.791(3) . ? C1 C2 1.470(5) . ? C1 H11 0.90(5) . ? C1 H12 0.97(8) . ? C2 H21 0.89(5) . ? C2 H22 0.99(5) . ? C2 H23 0.92(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Cl1 112.4(2) . . ? C2 C1 H11 113(3) . . ? Cl1 C1 H11 106(3) . . ? C2 C1 H12 115(5) . . ? Cl1 C1 H12 96(4) . . ? H11 C1 H12 113(6) . . ? C1 C2 H21 111(3) . . ? C1 C2 H22 102(3) . . ? H21 C2 H22 108(4) . . ? C1 C2 H23 112(3) . . ? H21 C2 H23 110(3) . . ? H22 C2 H23 113(4) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.775 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.108 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1615.31 1596.50 40.59 o 4 0 0 24.29 27.38 1.21 o 6 0 0 4.97 12.90 1.84 o 1 1 0 635.28 629.19 14.38 o 2 1 0 271.73 262.62 9.89 o 3 1 0 438.53 443.34 16.67 o 4 1 0 35.45 32.65 1.63 o 5 1 0 108.55 113.16 3.05 o 6 1 0 31.94 32.05 1.41 o 0 2 0 261.95 379.42 1.70 o 1 2 0 554.81 576.03 20.97 o 2 2 0 513.97 569.58 5.09 o 3 2 0 539.03 440.22 3.07 o 4 2 0 150.83 151.96 5.34 o 5 2 0 17.63 21.14 1.00 o 6 2 0 5.74 10.04 2.89 o 1 3 0 7.65 6.73 0.40 o 2 3 0 270.05 238.58 1.91 o 3 3 0 37.60 33.89 1.10 o 4 3 0 313.71 274.72 3.27 o 5 3 0 64.00 69.81 4.64 o 6 3 0 58.49 61.96 5.33 o 0 4 0 26.24 31.24 3.57 o 1 4 0 1171.94 1125.53 47.25 o 2 4 0 59.05 57.13 5.20 o 3 4 0 293.19 253.56 18.08 o 4 4 0 0.40 0.35 0.74 o 5 4 0 26.31 24.75 1.90 o 1 5 0 38.04 44.00 0.92 o 2 5 0 82.06 78.29 4.30 o 3 5 0 8.28 7.13 0.95 o 4 5 0 58.76 54.99 2.34 o 5 5 0 0.22 0.00 1.74 o 0 6 0 507.18 574.84 5.05 o 1 6 0 474.81 471.58 30.66 o 2 6 0 213.36 259.71 6.10 o 3 6 0 26.31 21.58 1.41 o 4 6 0 11.82 11.38 1.59 o 5 6 0 4.22 4.95 1.72 o 1 7 0 0.04 0.07 0.80 o 2 7 0 132.53 133.02 3.30 o 3 7 0 43.56 50.15 2.17 o 4 7 0 33.52 35.40 2.07 o 5 7 0 55.39 63.23 6.15 o 0 8 0 50.63 67.20 4.31 o 1 8 0 1.68 1.68 0.91 o 2 8 0 131.84 157.92 7.65 o 3 8 0 0.42 0.00 1.28 o 4 8 0 74.76 88.43 2.64 o 1 9 0 1.99 2.06 0.94 o 2 9 0 23.43 22.50 2.91 o 3 9 0 26.61 34.12 2.68 o 0 10 0 108.43 138.32 22.16 o 1 10 0 35.26 43.58 1.60 o 2 10 0 36.51 48.64 3.18 o 3 10 0 4.67 4.76 1.53 o 1 11 0 4.34 4.69 1.30 o 2 11 0 0.44 1.65 1.36 o -5 0 1 9.23 10.79 1.17 o -3 0 1 540.07 397.22 31.64 o -1 0 1 254.65 308.02 5.14 o 1 0 1 687.17 820.65 14.71 o 3 0 1 1478.67 1584.28 23.41 o 5 0 1 160.11 182.43 2.86 o -6 1 1 103.67 115.65 2.84 o -5 1 1 21.71 17.50 0.92 o -4 1 1 490.42 442.37 3.71 o -3 1 1 247.93 209.73 7.40 o -2 1 1 388.71 335.27 13.33 o -1 1 1 736.74 755.57 22.28 o 0 1 1 159.47 227.49 7.31 o 1 1 1 653.01 663.23 21.29 o 2 1 1 17.11 17.56 1.13 o 3 1 1 107.16 109.23 5.90 o 4 1 1 144.73 128.62 2.66 o 5 1 1 0.27 10.05 2.70 o 6 1 1 74.25 80.33 15.77 o -6 2 1 3.08 7.89 2.57 o -5 2 1 3.89 2.57 1.14 o -4 2 1 4.99 6.24 0.55 o -3 2 1 141.93 102.76 6.23 o -2 2 1 178.80 171.05 11.97 o -1 2 1 2415.66 2451.50 34.03 o 0 2 1 2683.82 3278.35 27.11 o 1 2 1 1776.40 2012.73 58.96 o 2 2 1 606.22 638.87 7.39 o 3 2 1 153.38 131.98 1.77 o 4 2 1 40.81 35.97 0.99 o 5 2 1 10.48 12.74 0.95 o -6 3 1 13.42 11.51 1.59 o -5 3 1 83.36 81.64 1.87 o -4 3 1 32.85 30.93 0.99 o -3 3 1 209.53 205.81 2.68 o -2 3 1 278.29 222.01 2.96 o -1 3 1 798.38 805.40 22.33 o 0 3 1 101.50 122.60 7.69 o 1 3 1 114.28 122.07 9.77 o 2 3 1 110.71 122.98 10.39 o 3 3 1 33.30 35.82 1.53 o 4 3 1 16.02 15.68 1.03 o 5 3 1 50.95 49.85 2.06 o -5 4 1 3.54 5.42 1.52 o -4 4 1 30.02 29.93 1.42 o -3 4 1 57.00 50.70 1.83 o -2 4 1 474.46 392.14 21.45 o -1 4 1 51.51 49.43 0.95 o 0 4 1 1510.77 1870.60 8.11 o 1 4 1 26.79 33.42 2.06 o 2 4 1 761.39 719.56 3.55 o 3 4 1 0.04 0.76 0.94 o 4 4 1 175.02 189.48 2.28 o 5 4 1 2.30 1.40 1.10 o -5 5 1 178.65 185.04 4.21 o -4 5 1 34.11 29.82 2.39 o -3 5 1 464.75 337.93 34.43 o -2 5 1 0.66 0.45 0.34 o -1 5 1 80.85 90.47 1.47 o 0 5 1 3.83 4.08 0.34 o 1 5 1 4.20 3.75 0.78 o 2 5 1 18.86 11.40 1.12 o 3 5 1 76.30 73.54 2.05 o 4 5 1 4.81 3.76 0.94 o 5 5 1 65.37 71.00 2.59 o -5 6 1 15.14 17.55 2.01 o -4 6 1 17.53 22.37 1.97 o -3 6 1 27.94 27.03 1.86 o -2 6 1 192.38 157.84 13.69 o -1 6 1 31.20 30.42 1.22 o 0 6 1 113.60 134.92 1.53 o 1 6 1 135.71 154.53 9.87 o 2 6 1 226.75 201.08 3.31 o 3 6 1 149.30 148.96 17.51 o 4 6 1 89.16 98.28 3.50 o 5 6 1 42.17 49.68 2.46 o -5 7 1 18.60 20.13 4.82 o -4 7 1 46.35 56.86 2.54 o -3 7 1 6.74 5.16 1.60 o -2 7 1 148.35 154.34 5.58 o -1 7 1 4.88 3.72 0.83 o 0 7 1 44.00 46.88 1.11 o 1 7 1 39.36 41.54 1.17 o 2 7 1 17.41 17.33 1.15 o 3 7 1 0.06 0.00 0.84 o 4 7 1 9.43 10.30 1.71 o -4 8 1 1.35 1.11 1.99 o -3 8 1 15.49 15.15 1.86 o -2 8 1 0.01 0.00 0.74 o -1 8 1 305.40 350.20 2.59 o 0 8 1 8.76 8.41 0.91 o 1 8 1 332.76 403.86 9.71 o 2 8 1 2.94 3.25 1.01 o 3 8 1 27.32 25.55 2.32 o 4 8 1 0.09 1.05 1.63 o -4 9 1 33.79 40.38 5.08 o -3 9 1 1.46 0.62 1.42 o -2 9 1 67.59 88.23 2.49 o -1 9 1 1.93 0.77 0.94 o 0 9 1 12.74 14.72 1.61 o 1 9 1 27.72 31.00 1.96 o 2 9 1 8.82 10.48 1.19 o 3 9 1 10.07 9.04 1.31 o -3 10 1 5.05 5.19 1.50 o -2 10 1 20.02 26.76 2.00 o -1 10 1 10.92 11.91 1.62 o 0 10 1 8.29 10.10 1.29 o 1 10 1 27.91 27.73 1.75 o 2 10 1 20.69 24.39 1.81 o 3 10 1 35.99 36.84 2.35 o -2 11 1 3.60 3.53 1.43 o -1 11 1 4.86 6.34 1.40 o 0 11 1 0.42 0.98 1.04 o 1 11 1 0.27 0.53 1.22 o -6 0 2 17.31 16.01 1.88 o -4 0 2 1.48 2.02 0.99 o -2 0 2 392.50 371.18 9.99 o 0 0 2 4649.01 5677.94 20.62 o 2 0 2 844.91 890.79 56.03 o 4 0 2 67.88 68.44 2.35 o -6 1 2 9.59 9.05 1.24 o -5 1 2 141.41 152.76 3.61 o -4 1 2 52.57 43.23 1.39 o -3 1 2 647.69 542.03 8.87 o -2 1 2 37.99 29.77 1.11 o -1 1 2 1840.87 2154.80 49.45 o 0 1 2 378.31 515.06 15.91 o 1 1 2 142.72 163.24 5.18 o 2 1 2 241.04 299.55 2.99 o 3 1 2 24.38 25.73 1.05 o 4 1 2 12.63 11.85 0.77 o 5 1 2 12.45 17.27 1.81 o -6 2 2 4.38 7.69 1.45 o -5 2 2 11.31 9.78 1.16 o -4 2 2 0.85 2.31 0.95 o -3 2 2 113.32 80.64 2.67 o -2 2 2 12.30 11.00 0.56 o -1 2 2 370.57 389.03 11.83 o 0 2 2 325.34 445.00 22.48 o 1 2 2 181.98 187.59 2.57 o 2 2 2 737.28 797.46 7.24 o 3 2 2 394.41 404.18 5.46 o 4 2 2 226.88 255.50 8.69 o 5 2 2 64.84 76.33 1.81 o -6 3 2 71.42 74.69 5.58 o -5 3 2 50.33 53.13 1.62 o -4 3 2 509.03 461.69 11.16 o -3 3 2 136.20 112.06 9.92 o -2 3 2 493.51 419.36 6.44 o -1 3 2 34.64 31.49 1.55 o 0 3 2 46.40 48.67 0.97 o 1 3 2 35.79 39.49 4.07 o 2 3 2 20.58 17.50 0.73 o 3 3 2 1.65 2.71 0.96 o 4 3 2 7.80 6.69 1.06 o 5 3 2 25.41 32.88 1.88 o -5 4 2 4.68 5.40 1.62 o -4 4 2 0.08 0.31 0.91 o -3 4 2 28.83 21.50 2.31 o -2 4 2 151.86 138.58 2.22 o -1 4 2 291.10 260.07 10.47 o 0 4 2 0.12 0.41 0.32 o 1 4 2 674.44 828.61 14.87 o 2 4 2 6.80 5.11 0.75 o 3 4 2 328.62 288.52 3.08 o 4 4 2 0.32 1.22 0.96 o 5 4 2 68.07 74.70 2.12 o -5 5 2 3.72 3.66 1.84 o -4 5 2 75.58 73.45 3.28 o -3 5 2 23.62 20.79 1.69 o -2 5 2 427.50 430.41 9.42 o -1 5 2 113.07 122.30 1.30 o 0 5 2 586.35 573.90 7.88 o 1 5 2 1.21 1.22 0.86 o 2 5 2 12.36 11.76 1.05 o 3 5 2 0.00 0.67 1.13 o 4 5 2 17.20 18.22 1.99 o 5 5 2 2.29 1.79 1.32 o -5 6 2 2.88 5.57 2.05 o -4 6 2 0.78 0.01 1.61 o -3 6 2 2.41 3.11 1.51 o -2 6 2 130.21 118.19 2.13 o -1 6 2 140.14 135.75 9.80 o 0 6 2 186.44 194.91 7.16 o 1 6 2 378.63 344.52 2.77 o 2 6 2 54.39 54.77 1.65 o 3 6 2 61.78 65.74 2.26 o 4 6 2 16.30 18.61 1.35 o -4 7 2 38.67 39.86 2.31 o -3 7 2 132.21 131.56 3.04 o -2 7 2 95.73 96.41 2.57 o -1 7 2 62.48 50.07 6.17 o 0 7 2 2.74 2.05 0.41 o 1 7 2 55.73 51.84 1.87 o 2 7 2 31.77 31.05 1.52 o 3 7 2 2.91 2.16 1.52 o 4 7 2 2.32 1.67 1.71 o -4 8 2 1.00 0.98 1.88 o -3 8 2 0.15 0.14 1.58 o -2 8 2 19.62 18.36 1.79 o -1 8 2 1.12 0.81 0.97 o 0 8 2 34.35 34.27 0.95 o 1 8 2 1.39 0.86 0.93 o 2 8 2 153.62 143.10 2.05 o 3 8 2 1.78 0.47 0.93 o 4 8 2 109.53 125.14 2.96 o -3 9 2 62.48 78.17 4.74 o -2 9 2 12.32 11.69 1.48 o -1 9 2 41.37 39.50 1.59 o 0 9 2 0.16 0.48 0.83 o 1 9 2 18.85 17.74 1.30 o 2 9 2 5.44 4.96 0.96 o 3 9 2 0.01 0.00 1.49 o -3 10 2 0.06 0.00 1.53 o -2 10 2 16.35 18.34 1.73 o -1 10 2 9.36 7.88 1.47 o 0 10 2 47.65 36.36 1.98 o 1 10 2 25.62 26.88 3.26 o 2 10 2 19.09 17.79 1.87 o -1 11 2 12.08 12.25 2.25 o 0 11 2 23.34 22.76 1.92 o 1 11 2 0.13 1.14 1.23 o -5 0 3 79.37 76.97 6.38 o -3 0 3 1.70 1.97 0.59 o -1 0 3 38.01 59.62 2.41 o 1 0 3 349.00 360.92 3.02 o 3 0 3 691.04 688.39 5.27 o 5 0 3 135.40 142.83 5.06 o -6 1 3 39.15 40.50 1.51 o -5 1 3 27.45 28.36 1.95 o -4 1 3 370.19 315.00 8.06 o -3 1 3 73.54 66.75 2.32 o -2 1 3 669.12 602.06 28.28 o -1 1 3 146.28 184.81 2.84 o 0 1 3 508.98 616.61 5.55 o 1 1 3 2.18 1.79 0.75 o 2 1 3 245.92 245.15 3.67 o 3 1 3 0.06 2.91 1.00 o 4 1 3 0.01 0.39 0.96 o 5 1 3 15.39 18.83 1.79 o -6 2 3 5.47 8.48 1.58 o -5 2 3 30.97 29.54 1.64 o -4 2 3 15.93 12.50 1.10 o -3 2 3 4.47 3.92 0.48 o -2 2 3 6.22 6.67 0.37 o -1 2 3 214.45 271.02 2.69 o 0 2 3 340.19 451.96 18.94 o 1 2 3 179.85 239.19 14.27 o 2 2 3 269.55 270.52 19.92 o 3 2 3 75.54 68.58 2.79 o 4 2 3 28.24 30.11 1.82 o 5 2 3 34.54 33.94 3.01 o -5 3 3 43.80 43.65 4.39 o -4 3 3 18.24 18.42 1.06 o -3 3 3 297.93 257.94 1.92 o -2 3 3 155.40 121.39 10.62 o -1 3 3 1267.09 1216.38 14.13 o 0 3 3 233.22 249.09 12.49 o 1 3 3 445.55 508.02 12.17 o 2 3 3 0.11 0.39 0.97 o 3 3 3 1.84 2.03 1.01 o 4 3 3 0.89 1.69 1.00 o 5 3 3 4.28 5.36 1.64 o -5 4 3 0.28 1.97 3.92 o -4 4 3 26.02 26.23 3.60 o -3 4 3 63.65 58.01 2.29 o -2 4 3 19.64 17.80 0.93 o -1 4 3 19.36 20.24 1.10 o 0 4 3 294.65 427.45 3.68 o 1 4 3 96.72 112.42 3.24 o 2 4 3 276.82 283.63 11.60 o 3 4 3 8.33 10.62 1.24 o 4 4 3 129.76 141.04 3.68 o 5 4 3 0.17 0.10 1.54 o -5 5 3 110.32 118.38 3.01 o -4 5 3 33.25 28.58 4.37 o -3 5 3 349.97 320.58 20.32 o -2 5 3 13.58 11.45 0.92 o -1 5 3 138.49 129.75 4.37 o 0 5 3 22.60 13.68 2.96 o 1 5 3 68.96 69.90 7.11 o 2 5 3 42.89 39.78 1.58 o 3 5 3 27.66 25.57 1.72 o 4 5 3 1.40 2.05 1.28 o -5 6 3 1.98 1.99 1.88 o -4 6 3 7.17 5.74 1.80 o -3 6 3 7.02 7.85 1.71 o -2 6 3 19.52 15.04 0.93 o -1 6 3 0.22 0.49 0.37 o 0 6 3 19.79 16.75 3.96 o 1 6 3 85.27 62.92 4.66 o 2 6 3 84.27 75.66 6.85 o 3 6 3 95.95 99.48 2.56 o 4 6 3 80.09 88.62 2.09 o -4 7 3 43.10 43.93 2.41 o -3 7 3 22.45 24.39 5.72 o -2 7 3 158.34 134.33 2.83 o -1 7 3 51.02 48.85 1.67 o 0 7 3 146.78 127.96 11.18 o 1 7 3 61.00 51.40 4.61 o 2 7 3 10.90 8.13 1.07 o 3 7 3 0.50 0.92 1.32 o 4 7 3 1.11 2.77 1.42 o -4 8 3 1.26 0.65 1.90 o -3 8 3 0.30 0.00 1.80 o -2 8 3 0.12 0.00 1.33 o -1 8 3 39.12 31.15 1.99 o 0 8 3 3.36 1.60 0.96 o 1 8 3 82.38 67.88 2.55 o 2 8 3 4.70 5.19 0.98 o 3 8 3 12.73 10.58 1.27 o -3 9 3 2.54 3.34 1.74 o -2 9 3 78.19 71.86 2.75 o -1 9 3 4.57 4.00 1.15 o 0 9 3 61.37 68.96 2.05 o 1 9 3 21.47 21.34 3.05 o 2 9 3 4.29 5.35 1.73 o -2 10 3 4.69 3.94 1.53 o -1 10 3 1.17 1.56 1.59 o 0 10 3 0.75 0.39 1.75 o 1 10 3 23.96 18.59 1.66 o -4 0 4 61.31 54.32 1.91 o -2 0 4 23.11 21.89 1.45 o 0 0 4 154.57 173.47 7.32 o 2 0 4 125.85 124.80 3.16 o 4 0 4 35.43 32.93 2.38 o -5 1 4 40.44 46.75 2.01 o -4 1 4 33.90 25.21 1.18 o -3 1 4 260.62 227.68 1.68 o -2 1 4 102.04 110.13 11.04 o -1 1 4 851.44 1246.38 4.40 o 0 1 4 162.46 190.14 8.93 o 1 1 4 335.01 331.22 4.37 o 2 1 4 76.37 72.98 2.31 o 3 1 4 22.29 22.53 1.43 o 4 1 4 0.64 0.12 1.27 o -5 2 4 57.69 57.41 2.50 o -4 2 4 79.99 77.02 2.63 o -3 2 4 3.60 3.04 0.60 o -2 2 4 39.25 43.27 2.68 o -1 2 4 8.21 6.84 0.89 o 0 2 4 43.83 46.96 2.71 o 1 2 4 2.21 2.89 0.59 o 2 2 4 192.81 174.08 1.54 o 3 2 4 90.67 87.29 3.53 o 4 2 4 70.67 71.93 1.95 o -5 3 4 11.12 15.06 2.16 o -4 3 4 187.28 165.07 5.28 o -3 3 4 74.06 65.72 2.10 o -2 3 4 220.84 187.20 22.48 o -1 3 4 38.27 23.36 1.48 o 0 3 4 132.49 141.39 2.48 o 1 3 4 45.25 47.34 4.21 o 2 3 4 188.81 185.42 8.24 o 3 3 4 23.20 20.66 1.27 o 4 3 4 37.71 33.64 2.21 o -5 4 4 49.79 50.64 2.35 o -4 4 4 0.26 0.51 1.49 o -3 4 4 36.26 34.63 2.00 o -2 4 4 41.29 40.94 1.26 o -1 4 4 0.09 0.14 0.41 o 0 4 4 7.23 6.93 1.07 o 1 4 4 82.40 88.94 1.92 o 2 4 4 15.86 12.79 1.28 o 3 4 4 98.48 95.72 8.79 o 4 4 4 6.35 6.84 1.26 o -5 5 4 2.47 1.48 1.85 o -4 5 4 33.85 32.36 3.65 o -3 5 4 11.54 9.92 2.31 o -2 5 4 309.91 291.67 3.18 o -1 5 4 57.06 66.76 2.47 o 0 5 4 483.85 511.34 19.78 o 1 5 4 12.73 13.25 1.29 o 2 5 4 50.22 40.28 4.81 o 3 5 4 1.86 2.23 1.13 o 4 5 4 0.21 1.17 1.19 o -4 6 4 4.80 4.56 1.70 o -3 6 4 34.36 33.19 3.59 o -2 6 4 2.35 1.33 1.07 o -1 6 4 0.49 0.00 0.99 o 0 6 4 2.21 3.89 1.21 o 1 6 4 81.40 83.76 2.65 o 2 6 4 0.30 0.00 0.85 o 3 6 4 26.63 21.97 1.64 o -4 7 4 7.38 7.06 2.31 o -3 7 4 80.68 85.76 6.70 o -2 7 4 24.51 21.15 1.90 o -1 7 4 77.00 80.73 2.85 o 0 7 4 12.81 12.80 1.22 o 1 7 4 74.94 69.51 4.38 o 2 7 4 0.50 0.02 0.85 o 3 7 4 30.62 30.88 1.62 o -3 8 4 1.30 2.63 1.94 o -2 8 4 2.09 1.54 1.58 o -1 8 4 0.29 0.61 0.97 o 0 8 4 3.43 3.33 1.01 o 1 8 4 1.54 0.99 1.27 o 2 8 4 41.11 35.33 2.07 o -3 9 4 35.44 40.62 5.10 o -2 9 4 0.73 0.95 1.60 o -1 9 4 36.30 30.81 1.34 o 0 9 4 1.01 0.35 1.01 o 1 9 4 34.15 29.23 2.07 o 2 9 4 0.36 0.11 1.16 o -1 10 4 0.23 0.13 1.62 o 0 10 4 1.03 0.00 1.34 o -5 0 5 139.48 141.54 13.75 o -3 0 5 115.02 119.27 2.59 o -1 0 5 15.49 18.89 1.32 o 1 0 5 9.23 9.18 1.79 o 3 0 5 86.26 87.14 2.70 o -5 1 5 4.13 3.96 1.57 o -4 1 5 74.22 64.18 4.47 o -3 1 5 3.24 1.95 0.52 o -2 1 5 206.56 237.12 10.30 o -1 1 5 29.04 39.42 1.86 o 0 1 5 215.91 240.89 7.42 o 1 1 5 23.88 19.20 1.20 o 2 1 5 192.50 180.75 2.75 o 3 1 5 13.77 14.26 1.42 o 4 1 5 25.65 24.33 1.65 o -5 2 5 32.50 34.28 1.99 o -4 2 5 40.61 40.53 2.14 o -3 2 5 26.19 22.79 1.14 o -2 2 5 83.66 96.58 8.55 o -1 2 5 10.76 11.46 1.14 o 0 2 5 2.46 3.34 0.81 o 1 2 5 0.81 0.63 1.15 o 2 2 5 34.15 29.36 1.49 o 3 2 5 13.16 12.67 1.40 o 4 2 5 2.27 3.10 1.42 o -5 3 5 3.32 3.89 1.69 o -4 3 5 1.24 0.42 1.49 o -3 3 5 90.67 90.25 4.42 o -2 3 5 39.86 49.63 4.26 o -1 3 5 448.32 411.35 3.82 o 0 3 5 104.32 97.88 6.12 o 1 3 5 206.61 184.97 3.24 o 2 3 5 7.07 4.78 1.33 o 3 3 5 7.93 8.41 1.51 o 4 3 5 0.37 1.20 1.46 o -4 4 5 78.40 71.00 2.43 o -3 4 5 20.85 18.40 1.82 o -2 4 5 39.89 47.91 1.65 o -1 4 5 1.71 1.67 1.15 o 0 4 5 0.05 0.33 1.65 o 1 4 5 59.07 53.09 2.13 o 2 4 5 19.04 18.83 1.03 o 3 4 5 3.87 5.36 1.40 o -4 5 5 9.86 9.60 1.84 o -3 5 5 73.81 69.54 2.06 o -2 5 5 7.59 7.56 0.94 o -1 5 5 55.89 63.28 12.98 o 0 5 5 7.29 7.57 1.21 o 1 5 5 90.17 77.73 4.21 o 2 5 5 21.93 20.12 1.41 o 3 5 5 86.02 94.09 11.03 o -4 6 5 29.75 30.77 2.24 o -3 6 5 26.59 26.23 3.46 o -2 6 5 3.58 3.57 1.97 o -1 6 5 6.07 6.17 1.34 o 0 6 5 1.33 1.00 1.20 o 1 6 5 10.14 10.58 1.27 o 2 6 5 4.30 4.40 1.27 o 3 6 5 11.13 14.71 1.96 o -3 7 5 14.74 17.41 2.79 o -2 7 5 44.86 41.34 3.52 o -1 7 5 28.64 31.73 1.38 o 0 7 5 85.15 88.94 2.48 o 1 7 5 21.12 20.18 2.36 o 2 7 5 22.63 20.24 1.53 o -3 8 5 14.68 15.97 3.13 o -2 8 5 0.19 0.00 1.85 o -1 8 5 7.80 9.23 1.58 o 0 8 5 0.22 0.77 1.30 o 1 8 5 1.08 1.65 1.27 o -1 9 5 3.86 3.97 1.41 o 0 9 5 41.35 40.10 3.55 o -4 0 6 59.00 55.05 9.59 o -2 0 6 148.02 191.15 3.85 o 0 0 6 36.66 36.14 3.16 o 2 0 6 2.81 2.55 2.00 o -4 1 6 7.10 5.46 1.48 o -3 1 6 19.27 18.51 1.75 o -2 1 6 35.63 37.75 1.94 o -1 1 6 163.72 190.55 3.11 o 0 1 6 15.75 15.20 1.15 o 1 1 6 134.68 121.86 2.33 o 2 1 6 7.69 7.70 1.32 o 3 1 6 24.09 20.14 1.54 o -4 2 6 66.22 61.24 4.62 o -3 2 6 30.37 31.75 1.71 o -2 2 6 48.59 51.92 2.70 o -1 2 6 9.69 10.50 0.94 o 0 2 6 0.01 0.02 0.77 o 1 2 6 16.96 14.77 1.30 o 2 2 6 7.89 7.87 1.39 o 3 2 6 2.28 2.07 1.37 o -4 3 6 10.67 8.23 1.73 o -3 3 6 13.12 16.45 2.28 o -2 3 6 24.71 32.18 3.56 o -1 3 6 8.68 9.68 1.23 o 0 3 6 46.55 51.17 4.57 o 1 3 6 13.33 11.55 1.31 o 2 3 6 119.58 109.66 2.48 o 3 3 6 17.49 15.94 1.61 o -4 4 6 0.01 0.00 1.63 o -3 4 6 65.01 59.38 2.14 o -2 4 6 4.17 2.48 0.99 o -1 4 6 44.08 41.52 2.19 o 0 4 6 7.44 6.63 1.33 o 1 4 6 1.06 1.01 1.29 o 2 4 6 6.24 7.07 1.46 o -3 5 6 0.42 0.14 1.93 o -2 5 6 59.96 73.74 27.31 o -1 5 6 11.56 12.51 3.29 o 0 5 6 126.25 146.12 13.75 o 1 5 6 5.95 3.41 1.99 o 2 5 6 18.82 18.18 1.85 o -3 6 6 30.74 31.40 2.96 o -2 6 6 11.61 13.97 3.79 o -1 6 6 18.09 21.22 2.07 o 0 6 6 13.20 15.30 2.11 o 1 6 6 3.01 1.92 1.20 o 2 6 6 3.49 2.84 1.63 o -2 7 6 1.45 1.70 2.11 o -1 7 6 18.78 20.81 1.94 o 0 7 6 12.22 9.18 1.99 o 1 7 6 21.39 19.02 1.75 o -3 0 7 67.73 88.74 6.77 o -1 0 7 18.77 19.48 2.14 o 1 0 7 13.32 11.94 2.07 o -3 1 7 2.92 3.32 1.15 o -2 1 7 16.52 20.97 1.40 o -1 1 7 3.49 2.92 0.88 o 0 1 7 25.84 25.51 1.33 o 1 1 7 22.11 21.84 1.52 o 2 1 7 44.83 40.46 1.81 o -3 2 7 29.24 34.25 1.79 o -2 2 7 54.74 65.41 3.68 o -1 2 7 46.32 54.85 2.13 o 0 2 7 13.15 12.72 1.28 o 1 2 7 14.05 11.18 1.43 o 2 2 7 0.49 0.35 1.39 o -3 3 7 3.18 3.16 1.29 o -2 3 7 1.42 0.59 1.03 o -1 3 7 46.46 46.56 2.42 o 0 3 7 21.81 26.36 1.74 o 1 3 7 27.02 22.50 1.51 o -3 4 7 1.46 1.61 1.92 o -2 4 7 44.79 47.07 2.71 o -1 4 7 0.06 0.05 1.15 o 0 4 7 17.49 16.92 1.37 o 1 4 7 10.88 11.04 1.38 o -2 5 7 0.67 0.01 1.98 o -1 5 7 7.60 10.41 3.36 o 0 5 7 0.12 0.14 1.38 o -2 0 8 67.80 88.95 3.11 o 0 0 8 41.02 43.22 2.24 o -1 1 8 7.04 8.80 1.17 o 0 1 8 0.29 0.56 1.18 o -1 2 8 7.00 8.53 1.38 o ############################################################################# data_4ce_100K _database_code_depnum_ccdc_archive 'CCDC 844510' #TrackingRef '- MCE.cif' # CHEMICAL DATA _audit_creation_method SHELXL-97 _chemical_name_systematic ; chloroethane ; _chemical_name_common chloroethane _chemical_melting_point 134 _chemical_formula_moiety 'C2 H5 Cl' _chemical_formula_sum 'C2 H5 Cl' _chemical_formula_weight 64.51 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' # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.2815(6) _cell_length_b 9.8152(14) _cell_length_c 6.7653(9) _cell_angle_alpha 90.00 _cell_angle_beta 98.071(12) _cell_angle_gamma 90.00 _cell_volume 347.23(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100.0(1) _cell_measurement_reflns_used 2697 _cell_measurement_theta_min 3.68 _cell_measurement_theta_max 24.99 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.234 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 136 _exptl_absorpt_coefficient_mu 0.811 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.85 _exptl_absorpt_process_details ; Correction for absorption was made using XEMP (SHELXTL, Sheldrick (1990)). ; _exptl_special_details ; Data were collected at ambient pressure (100 kPa) and 100 K with the crystal obtained by the in-situ low-temperature crystallization technique. ; # EXPERIMENTAL DATA _diffrn_ambient_temperature 100.0(1) _diffrn_ambient_pressure 100 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'KM-4 CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 2344 _diffrn_reflns_av_R_equivalents 0.0726 _diffrn_reflns_av_sigmaI/netI 0.0383 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 3.68 _diffrn_reflns_theta_max 24.99 _reflns_number_total 609 _reflns_number_gt 518 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisCCD (Oxford Diffraction, 2004)' _computing_cell_refinement 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlisRED (Oxford Diffraction, 2004)' _computing_structure_solution 'SHELXS--97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL--97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material 'SHELXL--97 (Sheldrick, 1997)' # REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 609 _refine_ls_number_parameters 48 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0602 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.1433 _refine_ls_wR_factor_gt 0.1391 _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl 0.21640(12) 0.94039(7) 0.80632(10) 0.0401(4) Uani 1 1 d . . . C1 C -0.0951(5) 0.8722(4) 0.7152(5) 0.0378(7) Uani 1 1 d . . . H11 H -0.090(8) 0.856(4) 0.579(7) 0.061(11) Uiso 1 1 d . . . H12 H -0.209(9) 0.945(5) 0.727(8) 0.068(16) Uiso 1 1 d . . . C2 C -0.1500(6) 0.7489(3) 0.8268(5) 0.0382(7) Uani 1 1 d . . . H21 H -0.300(9) 0.715(5) 0.774(6) 0.054(11) Uiso 1 1 d . . . H22 H -0.022(10) 0.680(5) 0.812(7) 0.073(12) Uiso 1 1 d . . . H23 H -0.147(6) 0.766(3) 0.963(6) 0.037(8) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0370(6) 0.0416(7) 0.0426(6) -0.0039(3) 0.0091(4) -0.0064(2) C1 0.0316(15) 0.0429(19) 0.0374(16) 0.0060(13) -0.0003(11) -0.0005(12) C2 0.0399(17) 0.0274(16) 0.0436(18) 0.0013(12) -0.0068(14) -0.0015(12) # MOLECULAR GEOMETRY _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cl1 C1 1.803(3) . ? C1 C2 1.476(5) . ? C1 H11 0.94(4) . ? C1 H12 0.95(5) . ? C2 H21 0.88(5) . ? C2 H22 0.97(5) . ? C2 H23 0.93(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 Cl1 111.4(2) . . ? C2 C1 H11 113(2) . . ? Cl1 C1 H11 104(3) . . ? C2 C1 H12 114(3) . . ? Cl1 C1 H12 104(3) . . ? H11 C1 H12 109(4) . . ? C1 C2 H21 109(3) . . ? C1 C2 H22 109(3) . . ? H21 C2 H22 107(4) . . ? C1 C2 H23 112.4(19) . . ? H21 C2 H23 111(3) . . ? H22 C2 H23 108(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.678 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.108 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1683.99 1707.86 41.13 o 4 0 0 41.82 40.36 1.10 o 6 0 0 14.41 23.77 4.28 o 1 1 0 574.32 575.46 19.57 o 2 1 0 310.14 300.36 9.08 o 3 1 0 384.15 369.23 12.09 o 4 1 0 34.86 32.21 1.32 o 5 1 0 99.75 113.51 2.73 o 6 1 0 33.77 38.89 1.60 o 0 2 0 266.26 370.69 1.21 o 1 2 0 573.02 563.85 26.06 o 2 2 0 570.98 548.60 19.22 o 3 2 0 597.45 529.92 13.19 o 4 2 0 201.73 196.21 6.68 o 5 2 0 24.11 27.45 3.45 o 6 2 0 12.93 16.93 1.69 o 1 3 0 14.06 11.45 0.73 o 2 3 0 260.94 225.90 9.85 o 3 3 0 33.71 31.08 1.12 o 4 3 0 316.48 281.01 15.16 o 5 3 0 71.94 72.22 3.43 o 6 3 0 57.41 79.86 2.75 o 0 4 0 26.63 32.03 1.79 o 1 4 0 1309.14 1605.66 93.14 o 2 4 0 80.26 66.03 7.69 o 3 4 0 348.72 330.92 17.91 o 4 4 0 0.23 0.00 0.65 o 5 4 0 43.03 46.01 1.76 o 1 5 0 41.07 43.39 4.22 o 2 5 0 79.44 96.41 6.05 o 3 5 0 7.47 6.20 0.73 o 4 5 0 53.84 50.33 3.15 o 5 5 0 0.17 0.00 0.95 o 0 6 0 634.94 786.19 3.99 o 1 6 0 596.28 628.37 34.11 o 2 6 0 283.63 312.51 15.43 o 3 6 0 43.71 38.83 1.99 o 4 6 0 18.69 17.56 1.10 o 5 6 0 13.05 11.84 1.19 o 1 7 0 0.01 0.62 1.12 o 2 7 0 164.05 166.35 10.82 o 3 7 0 53.16 53.37 1.84 o 4 7 0 40.71 40.73 1.91 o 0 8 0 86.75 122.09 4.31 o 1 8 0 2.75 2.46 1.14 o 2 8 0 221.57 257.77 3.98 o 3 8 0 1.37 0.43 0.89 o 4 8 0 132.63 154.05 3.56 o 1 9 0 2.53 1.11 2.03 o 2 9 0 40.63 35.52 2.15 o 3 9 0 43.10 44.39 1.72 o 0 10 0 221.29 287.96 6.82 o 1 10 0 67.34 80.95 14.22 o 2 10 0 78.79 64.76 8.46 o 3 10 0 8.64 8.85 1.43 o 1 11 0 9.19 12.11 3.02 o 2 11 0 0.58 1.57 1.18 o -5 0 1 14.78 14.51 1.56 o -3 0 1 567.69 548.47 5.38 o -1 0 1 237.07 293.28 4.94 o 1 0 1 702.79 839.32 3.30 o 3 0 1 1618.01 1479.06 38.85 o 5 0 1 201.90 172.72 6.03 o -6 1 1 111.41 136.88 2.79 o -5 1 1 23.04 22.85 1.45 o -4 1 1 499.95 498.66 4.33 o -3 1 1 245.58 184.92 17.74 o -2 1 1 404.72 375.07 19.88 o -1 1 1 728.42 738.07 17.81 o 0 1 1 194.22 252.01 11.60 o 1 1 1 630.69 733.29 11.60 o 2 1 1 48.27 55.20 1.32 o 3 1 1 87.88 94.91 8.02 o 4 1 1 111.08 100.29 4.33 o 5 1 1 2.11 4.72 1.04 o 6 1 1 67.10 69.29 8.43 o -6 2 1 7.16 9.28 1.86 o -5 2 1 1.68 1.21 1.11 o -4 2 1 9.53 11.27 1.18 o -3 2 1 164.77 126.12 4.08 o -2 2 1 179.72 159.03 14.87 o -1 2 1 2506.65 2615.28 49.12 o 0 2 1 2743.40 2763.26 27.25 o 1 2 1 1768.13 1837.75 52.46 o 2 2 1 646.97 740.12 35.42 o 3 2 1 162.10 144.58 1.67 o 4 2 1 52.54 46.14 4.09 o 5 2 1 19.46 20.12 3.82 o -6 3 1 16.24 18.29 1.66 o -5 3 1 89.61 99.00 2.65 o -4 3 1 31.87 29.08 1.65 o -3 3 1 208.15 194.06 10.74 o -2 3 1 281.81 251.04 11.53 o -1 3 1 933.82 912.12 26.48 o 0 3 1 130.01 134.50 2.03 o 1 3 1 181.65 221.01 2.11 o 2 3 1 101.35 121.07 3.75 o 3 3 1 16.51 17.52 0.93 o 4 3 1 9.29 8.90 1.09 o 5 3 1 44.63 41.45 9.11 o -5 4 1 7.64 7.67 0.89 o -4 4 1 49.36 49.79 1.23 o -3 4 1 66.26 56.71 1.39 o -2 4 1 562.14 525.96 5.34 o -1 4 1 57.51 51.11 1.57 o 0 4 1 1652.51 1826.81 111.38 o 1 4 1 35.65 44.22 3.43 o 2 4 1 904.14 1068.83 31.20 o 3 4 1 0.06 0.17 0.73 o 4 4 1 245.03 275.51 5.07 o 5 4 1 4.89 1.45 1.19 o -5 5 1 228.96 247.69 8.73 o -4 5 1 42.94 38.20 2.31 o -3 5 1 562.85 556.10 8.53 o -2 5 1 1.29 0.68 0.49 o -1 5 1 95.34 70.45 8.26 o 0 5 1 5.91 5.57 0.78 o 1 5 1 0.10 0.59 1.04 o 2 5 1 24.42 22.20 1.95 o 3 5 1 59.19 62.91 4.73 o 4 5 1 4.47 4.27 0.75 o 5 5 1 63.22 46.39 3.94 o -5 6 1 21.41 21.42 1.72 o -4 6 1 29.06 30.95 1.01 o -3 6 1 31.82 28.53 1.98 o -2 6 1 264.91 251.91 9.67 o -1 6 1 38.78 39.25 2.71 o 0 6 1 157.28 205.36 9.01 o 1 6 1 175.50 188.44 17.29 o 2 6 1 310.75 311.03 9.25 o 3 6 1 198.88 183.83 3.83 o 4 6 1 138.97 139.32 5.25 o 5 6 1 58.81 57.44 2.53 o -5 7 1 26.91 22.17 2.03 o -4 7 1 62.96 54.61 4.32 o -3 7 1 10.91 8.88 0.65 o -2 7 1 206.41 203.14 12.32 o -1 7 1 9.80 9.63 0.65 o 0 7 1 72.81 93.99 4.63 o 1 7 1 65.64 45.82 11.08 o 2 7 1 15.16 14.17 1.58 o 3 7 1 0.05 0.02 0.64 o 4 7 1 7.74 9.55 1.12 o -4 8 1 1.21 0.39 1.05 o -3 8 1 28.41 30.09 1.34 o -2 8 1 0.36 0.76 0.88 o -1 8 1 456.76 490.67 4.58 o 0 8 1 14.93 11.55 3.15 o 1 8 1 497.01 645.32 53.44 o 2 8 1 6.92 7.07 1.47 o 3 8 1 46.52 48.35 2.41 o 4 8 1 0.00 0.00 1.15 o -3 9 1 2.26 1.40 0.88 o -2 9 1 114.65 117.96 15.91 o -1 9 1 2.49 1.97 0.98 o 0 9 1 27.39 34.98 3.28 o 1 9 1 49.08 64.08 6.86 o 2 9 1 7.40 7.05 2.11 o 3 9 1 16.72 18.68 1.80 o -3 10 1 12.88 7.21 2.92 o -2 10 1 40.30 29.72 3.65 o -1 10 1 21.55 28.12 2.54 o 0 10 1 16.77 21.21 2.47 o 1 10 1 57.64 72.57 3.13 o 2 10 1 42.56 59.79 7.19 o 3 10 1 81.64 78.36 8.11 o -2 11 1 7.30 9.01 3.14 o -1 11 1 12.45 15.78 2.70 o 0 11 1 1.53 1.03 2.36 o 1 11 1 0.19 0.00 2.27 o -6 0 2 12.92 16.45 1.86 o -4 0 2 0.13 0.58 1.13 o -2 0 2 384.71 421.91 50.45 o 0 0 2 4295.47 5826.87 47.49 o 2 0 2 828.45 781.26 34.66 o 4 0 2 89.74 92.49 8.42 o -6 1 2 9.23 10.04 1.25 o -5 1 2 159.01 174.84 3.62 o -4 1 2 59.40 50.78 1.52 o -3 1 2 676.33 644.90 9.51 o -2 1 2 48.40 34.40 2.92 o -1 1 2 2068.98 2062.12 24.58 o 0 1 2 458.25 594.32 26.71 o 1 1 2 260.95 267.33 12.66 o 2 1 2 269.55 302.68 3.28 o 3 1 2 4.02 3.68 0.85 o 4 1 2 10.71 10.11 1.37 o 5 1 2 3.38 7.45 0.97 o -6 2 2 3.13 6.94 1.41 o -5 2 2 12.99 12.44 1.32 o -4 2 2 0.59 0.58 0.72 o -3 2 2 110.38 91.11 3.41 o -2 2 2 7.78 6.45 0.70 o -1 2 2 366.57 442.41 13.30 o 0 2 2 336.02 392.24 8.78 o 1 2 2 146.96 146.16 2.82 o 2 2 2 809.51 742.96 12.51 o 3 2 2 421.47 458.50 4.84 o 4 2 2 268.71 269.98 3.78 o 5 2 2 78.26 79.05 2.93 o -6 3 2 84.11 101.34 3.20 o -5 3 2 62.23 64.62 1.83 o -4 3 2 576.96 555.06 7.05 o -3 3 2 161.62 142.37 8.96 o -2 3 2 541.10 467.02 22.11 o -1 3 2 43.11 38.35 1.50 o 0 3 2 70.92 75.88 6.43 o 1 3 2 63.60 72.54 1.33 o 2 3 2 61.63 56.28 3.51 o 3 3 2 7.90 9.26 0.74 o 4 3 2 0.24 0.40 0.86 o 5 3 2 22.54 28.40 1.91 o -5 4 2 4.63 3.38 1.01 o -4 4 2 0.44 0.30 0.75 o -3 4 2 29.11 23.83 1.14 o -2 4 2 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5 7 0.07 1.37 1.87 o -1 1 8 2.36 0.45 1.63 o #############################################################################