#------------------------------------------------------------------------------ #$Date: 2016-02-18 10:40:55 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176722 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/50/00/3500018.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500018 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _publ_section_title ; 3-bromobenzonitrile ; _journal_name_full 'Personal communication to COD' _journal_year 2014 _chemical_formula_moiety 'C7 H4 Br N' _chemical_formula_sum 'C7 H4 Br N' _chemical_formula_weight 182.02 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2014-07-14 _audit_creation_method ; Olex2 1.2 (compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855) ; _cell_angle_alpha 90 _cell_angle_beta 93.1813(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5336(3) _cell_length_b 3.9605(2) _cell_length_c 22.3029(8) _cell_measurement_reflns_used 9633 _cell_measurement_temperature 150 _cell_measurement_theta_max 69.933 _cell_measurement_theta_min 3.970 _cell_volume 664.42(5) _computing_cell_refinement ; SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 150 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 8.3 _diffrn_detector_type 'Bruker Platinum 135 CCD Area Detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Microstar X8' _diffrn_measurement_method '\w scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_unetI/netI 0.0185 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 25542 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.294 _diffrn_reflns_theta_min 3.970 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_target Cu _diffrn_source_type 'Bruker Microstar/FR591 generator' _exptl_absorpt_coefficient_mu 7.589 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.4962 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1298 before and 0.0730 after correction. The Ratio of minimum to maximum transmission is 0.6587. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.820 _exptl_crystal_description Block _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.1 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker microstar diffractometer equipped with a Platinum 135 CCD Detector, a Helios optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 110.0 degree scan in 110 frames over three different parts of the reciprocal space ; _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. ; _refine_diff_density_max 0.455 _refine_diff_density_min -0.542 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1258 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0306 _refine_ls_R_factor_gt 0.0304 _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^)+(0.0503P)^2^+1.0747P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.0839 _refine_special_details ; ? ; _reflns_Friedel_coverage 0.000 _reflns_number_gt 1250 _reflns_number_total 1258 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cnphbr.cif _cod_data_source_block cnphbr _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius ; _cod_database_code 3500018 _cod_database_fobs_code 3500018 #BEGIN Tags that were not found in dictionaries: _shelxl_version_number 2014-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.517 _shelx_estimated_absorpt_t_min 0.176 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C4(H4), C5(H5), C6(H6) ; _shelx_res_file ; TITL thier04 in P2(1)/n CELL 1.54178 7.5336 3.9605 22.3029 90 93.1813 90 ZERR 4 0.0003 0.0002 0.0008 0 0.0014 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Br UNIT 28 16 4 4 L.S. 22 PLAN 4 SIZE 0.1 0.25 0.35 TEMP 23 BOND MORE -1 BOND $H CONF fmap 2 53 acta REM E:/DOSSIERS/CCDC_Personal_Communication/OLEX2_CN_Ph_Br/thier04.hkl WGHT 0.050300 1.074700 FVAR 0.22132 BR1 4 0.578357 0.267411 0.208013 11.00000 0.02257 0.02947 = 0.02542 0.00475 -0.00366 0.00056 C1 1 0.378014 0.394122 0.157563 11.00000 0.01913 0.01896 = 0.02048 -0.00376 -0.00080 -0.00018 C2 1 0.404764 0.561459 0.104463 11.00000 0.01506 0.02246 = 0.02272 -0.00317 0.00255 -0.00181 AFIX 43 H2 2 0.518642 0.614551 0.093377 11.00000 -1.20000 AFIX 0 C3 1 0.254584 0.648422 0.067898 11.00000 0.02053 0.02039 = 0.01910 -0.00441 0.00006 -0.00073 C4 1 0.083268 0.570495 0.084819 11.00000 0.01772 0.03168 = 0.02354 -0.00450 -0.00282 0.00053 AFIX 43 H4 2 -0.015732 0.630980 0.060412 11.00000 -1.20000 AFIX 0 C5 1 0.063241 0.402222 0.138363 11.00000 0.01733 0.03674 = 0.02848 -0.00488 0.00614 -0.00359 AFIX 43 H5 2 -0.050096 0.347653 0.149794 11.00000 -1.20000 AFIX 0 C6 1 0.209923 0.314200 0.175097 11.00000 0.02459 0.02687 = 0.02128 -0.00271 0.00482 -0.00360 AFIX 43 H6 2 0.195636 0.202496 0.211190 11.00000 -1.20000 AFIX 0 C7 1 0.275483 0.820642 0.011599 11.00000 0.02133 0.02576 = 0.02650 -0.00341 -0.00032 -0.00002 N1 3 0.286277 0.952363 -0.033463 11.00000 0.02687 0.03951 = 0.02665 0.00507 -0.00388 0.00075 HKLF 4 REM thier04 in P2(1)/n REM R1 = 0.0304 for 1250 Fo > 4sig(Fo) and 0.0306 for all 1258 data REM 82 parameters refined using 0 restraints END WGHT 0.0403 1.0460 REM Highest difference peak 0.455, deepest hole -0.542, 1-sigma level 0.100 Q1 1 0.4533 0.2856 0.1800 11.00000 0.05 0.46 Q2 1 0.7188 0.2805 0.2351 11.00000 0.05 0.41 Q3 1 0.5942 0.6196 0.1991 11.00000 0.05 0.40 Q4 1 0.6199 0.0805 0.1785 11.00000 0.05 0.37 REM The information below was added by Olex2. REM REM R1 = 0.0304 for 1250 Fo > 4sig(Fo) and 0.0306 for all 27848 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.46, deepest hole -0.54 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0306 REM R1_gt = 0.0304 REM wR_ref = 0.0839 REM GOOF = 1.074 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 27848 REM Reflections_gt = 1250 REM Parameters = n/a REM Hole = -0.54 REM Peak = 0.46 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Br1 Br 0.57836(4) 0.26741(7) 0.20801(2) 0.02601(16) Uani 1 1 d . C1 C 0.3780(3) 0.3941(7) 0.15756(11) 0.0196(5) Uani 1 1 d . C2 C 0.4048(3) 0.5615(7) 0.10446(11) 0.0200(5) Uani 1 1 d . H2 H 0.5186 0.6146 0.0934 0.024 Uiso 1 1 calc R C3 C 0.2546(3) 0.6484(7) 0.06790(11) 0.0200(5) Uani 1 1 d . C4 C 0.0833(3) 0.5705(7) 0.08482(12) 0.0245(6) Uani 1 1 d . H4 H -0.0157 0.6310 0.0604 0.029 Uiso 1 1 calc R C5 C 0.0632(4) 0.4022(8) 0.13836(13) 0.0273(6) Uani 1 1 d . H5 H -0.0501 0.3477 0.1498 0.033 Uiso 1 1 calc R C6 C 0.2099(4) 0.3142(7) 0.17510(13) 0.0241(6) Uani 1 1 d . H6 H 0.1956 0.2025 0.2112 0.029 Uiso 1 1 calc R C7 C 0.2755(4) 0.8206(8) 0.01160(13) 0.0246(6) Uani 1 1 d . N1 N 0.2863(3) 0.9524(7) -0.03346(11) 0.0312(6) Uani 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 Br1 0.0226(2) 0.0295(2) 0.0254(2) 0.00475(10) -0.00366(14) 0.00056(10) C1 0.0191(12) 0.0190(13) 0.0205(12) -0.0038(10) -0.0008(9) -0.0002(10) C2 0.0151(11) 0.0225(13) 0.0227(12) -0.0032(10) 0.0025(9) -0.0018(9) C3 0.0205(12) 0.0204(12) 0.0191(12) -0.0044(11) 0.0001(10) -0.0007(11) C4 0.0177(12) 0.0317(15) 0.0235(13) -0.0045(11) -0.0028(10) 0.0005(11) C5 0.0173(12) 0.0367(17) 0.0285(14) -0.0049(12) 0.0061(10) -0.0036(11) C6 0.0246(14) 0.0269(13) 0.0213(13) -0.0027(11) 0.0048(11) -0.0036(11) C7 0.0213(13) 0.0258(13) 0.0265(15) -0.0034(12) -0.0003(11) 0.0000(11) N1 0.0269(12) 0.0395(15) 0.0267(13) 0.0051(11) -0.0039(9) 0.0007(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 '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 C2 C1 Br1 119.05(19) C2 C1 C6 122.1(2) C6 C1 Br1 118.8(2) C1 C2 H2 121.1 C1 C2 C3 117.7(2) C3 C2 H2 121.1 C2 C3 C7 119.9(2) C4 C3 C2 121.1(2) C4 C3 C7 119.0(2) C3 C4 H4 120.5 C5 C4 C3 119.1(2) C5 C4 H4 120.5 C4 C5 H5 119.6 C4 C5 C6 120.7(2) C6 C5 H5 119.6 C1 C6 C5 119.3(3) C1 C6 H6 120.4 C5 C6 H6 120.4 N1 C7 C3 177.6(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C1 1.899(2) C1 C2 1.382(4) C1 C6 1.383(4) C2 H2 0.9300 C2 C3 1.400(4) C3 C4 1.399(4) C3 C7 1.445(4) C4 H4 0.9300 C4 C5 1.383(4) C5 H5 0.9300 C5 C6 1.383(4) C6 H6 0.9300 C7 N1 1.139(4) 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 Br1 C1 C2 C3 179.33(19) Br1 C1 C6 C5 -179.3(2) C1 C2 C3 C4 0.4(4) C1 C2 C3 C7 -179.4(2) C2 C1 C6 C5 0.4(4) C2 C3 C4 C5 -0.6(4) C3 C4 C5 C6 0.6(4) C4 C5 C6 C1 -0.5(4) C6 C1 C2 C3 -0.3(4) C7 C3 C4 C5 179.3(3) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 1 0 0 0.01 0.03 1 0 0 0.11 0.04 1 0 0 0.17 0.04 1 0 0 0.16 0.03 1 0 0 0.06 0.03 -1 0 0 -0.03 0.03 -1 0 0 -0.04 0.03 -1 0 0 -0.04 0.03 -1 0 0 0.06 0.03 1 0 0 -0.01 0.02 -2 0 0 39.52 2.83 -2 0 0 38.57 2.84 -2 0 0 40.77 2.9 -2 0 0 45.55 3.01 2 0 0 33.21 2.97 2 0 0 40.86 3.26 2 0 0 39.9 3.15 2 0 0 38.54 3.3 2 0 0 42.04 2.94 2 0 0 36.98 3.35 -2 0 0 38.74 2.58 -2 0 0 39.03 2.94 -2 0 0 38.35 2.93 -2 0 0 38.85 2.87 2 0 0 44.29 3.07 3 0 0 -0.39 0.07 3 0 0 -0.21 0.08 3 0 0 -0.19 0.11 -3 0 0 -0.53 0.07 3 0 0 -0.47 0.06 -3 0 0 -0.39 0.08 3 0 0 -0.27 0.09 -3 0 0 -0.39 0.06 -3 0 0 -0.53 0.06 3 0 0 -0.4 0.04 -3 0 0 -0.56 0.05 -3 0 0 -0.48 0.06 3 0 0 -0.52 0.06 -3 0 0 -0.51 0.07 -4 0 0 25.87 2.03 4 0 0 23.25 2.19 4 0 0 24.07 2.1 4 0 0 27.62 2.2 -4 0 0 23.59 1.71 -4 0 0 25.52 1.98 -4 0 0 27.14 1.94 -4 0 0 24.95 1.91 4 0 0 29.54 2.07 -4 0 0 26.73 1.9 -4 0 0 23.33 1.95 5 0 0 0.21 0.12 5 0 0 0.03 0.1 -5 0 0 -0.02 0.07 -5 0 0 0.08 0.12 -5 0 0 0.09 0.12 5 0 0 0.17 0.13 5 0 0 0.13 0.12 5 0 0 0.26 0.12 -5 0 0 0.02 0.08 -5 0 0 0.2 0.12 5 0 0 0.01 0.12 -5 0 0 0.09 0.08 -5 0 0 0.12 0.1 5 0 0 0.3 0.12 5 0 0 0.1 0.12 5 0 0 0.18 0.11 -5 0 0 0.13 0.11 5 0 0 0.12 0.13 5 0 0 0.06 0.11 5 0 0 0.49 0.16 6 0 0 344.46 23.04 -6 0 0 338.8 27.14 -6 0 0 375.91 25.58 -6 0 0 317.6 26.61 6 0 0 354.48 22.19 6 0 0 323.5 21.63 6 0 0 396.23 23.81 6 0 0 345.27 28.55 -6 0 0 327.23 25.57 6 0 0 394.51 23.02 6 0 0 381.39 27.74 6 0 0 394.6 23.61 -6 0 0 369.64 25.88 6 0 0 382.28 23.25 6 0 0 391.45 29.6 7 0 0 0.16 0.12 7 0 0 0 0.14 7 0 0 0.1 0.12 7 0 0 0.1 0.14 7 0 0 0.12 0.14 7 0 0 -0.08 0.12 7 0 0 0.02 0.12 -8 0 0 42.46 2.95 -8 0 0 43.08 2.58 -8 0 0 40.31 2.85 8 0 0 39.3 2.67 8 0 0 40.59 2.68 8 0 0 42.09 2.77 -8 0 0 36.97 2.62 -8 0 0 38.83 2.47 8 0 0 36.51 2.67 8 0 0 40.76 2.74 9 0 0 0.07 0.11 -9 0 0 0.21 0.12 9 0 0 0.08 0.09 -9 0 0 0.09 0.12 9 0 0 0.09 0.11 -9 0 0 -0.05 0.11 0 -1 0 0.07 0.07 0 -1 0 -0.12 0.06 0 -1 0 -0.27 0.06 -1 -1 0 0.12 0.06 -1 -1 0 0.17 0.05 1 -1 0 -0.02 0.05 -1 -1 0 0.02 0.05 -1 -1 0 0.02 0.05 1 -1 0 0.01 0.04 1 -1 0 0.13 0.04 1 -1 0 0.15 0.03 1 -1 0 0.06 0.06 1 -1 0 0.06 0.05 1 -1 0 0.21 0.06 -1 -1 0 0.29 0.05 -1 1 0 0.21 0.04 -1 1 0 0.03 0.06 -1 1 0 0.03 0.05 -1 1 0 0.08 0.05 -2 -1 0 415.62 30 -2 -1 0 433.46 30.9 2 -1 0 456.52 33.49 -2 -1 0 442.89 30.32 -2 -1 0 406.19 29.25 2 -1 0 420.95 31.17 2 -1 0 459.36 34.67 2 -1 0 450.31 35.15 2 -1 0 428.34 31.8 -2 -1 0 426.13 27.47 2 -1 0 434.95 32.48 2 -1 0 429.94 35.79 -2 -1 0 445.07 29.96 -2 1 0 372.68 31.22 -2 1 0 443.46 30.34 -2 1 0 371.11 31.17 -2 1 0 425.61 29.97 2 1 0 454.3 34.66 -2 1 0 392.7 31.82 -3 -1 0 -0.03 0.07 -3 -1 0 -0.02 0.07 3 -1 0 0.17 0.1 -3 -1 0 -0.03 0.08 -3 -1 0 -0.07 0.08 -3 -1 0 -0.05 0.08 3 -1 0 0.04 0.07 -3 -1 0 0.19 0.12 3 1 0 0.25 0.11 3 1 0 -0.01 0.07 3 1 0 0.27 0.11 -3 1 0 -0.01 0.1 -4 -1 0 176.1 11.45 4 -1 0 157.58 12.1 4 -1 0 154.16 11.88 -4 -1 0 175.86 12.15 -4 -1 0 164.1 10.46 -4 -1 0 176.58 11.45 4 -1 0 177.67 12.79 4 -1 0 171.13 13.64 -4 -1 0 172.57 11.58 -4 -1 0 163.72 11.92 4 -1 0 170.62 13.42 4 -1 0 177.52 12.39 4 -1 0 180.9 13.23 4 1 0 140.41 10.55 -4 1 0 170.72 11.49 -4 1 0 155.86 12.17 4 1 0 143.52 10.15 4 1 0 142.15 10.39 -4 1 0 176.21 11.63 4 1 0 138.17 10.64 4 1 0 157.57 13.21 -4 1 0 133.78 9.68 -4 1 0 177.54 11.48 4 1 0 146.95 10.34 4 1 0 138.05 9.92 -5 -1 0 20.25 1.52 5 -1 0 19.95 1.74 -5 -1 0 18.59 1.53 -5 -1 0 20.24 1.6 5 -1 0 20.08 1.67 -5 -1 0 19.95 1.56 -5 -1 0 18.17 1.47 5 -1 0 20.03 1.6 5 -1 0 20.54 1.73 -5 -1 0 20.77 1.52 5 -1 0 18.32 1.74 -5 1 0 19.63 1.33 -5 1 0 21.38 1.57 5 1 0 19.17 1.41 5 1 0 16.86 1.26 -5 1 0 17.67 1.27 5 1 0 18.73 1.38 5 1 0 18.74 1.35 5 1 0 18.66 1.38 5 1 0 17.02 1.69 -5 1 0 21.97 1.58 -5 1 0 18.66 1.61 -5 1 0 19.91 1.51 5 1 0 18.11 1.28 5 1 0 18.85 1.38 5 1 0 17.98 1.3 5 1 0 16.45 1.3 -5 1 0 19.25 1.28 -5 1 0 17.58 1.25 -6 -1 0 38.15 2.73 -6 -1 0 29.7 2.8 6 -1 0 35.53 3.14 6 -1 0 32.36 2.28 -6 -1 0 35.91 2.83 -6 -1 0 32.14 2.8 6 -1 0 32.14 3.15 -6 -1 0 36.37 2.9 6 -1 0 36.8 2.43 6 -1 0 34.01 2.91 -6 -1 0 31.28 2.67 -6 -1 0 35.1 2.74 6 1 0 37.75 2.47 -6 1 0 33.73 2.28 -6 1 0 37.74 2.34 -6 1 0 34.59 2.9 -6 1 0 41.02 2.8 6 1 0 36.67 2.48 -6 1 0 39.26 2.39 6 1 0 36.16 2.39 6 1 0 37.24 2.53 -6 1 0 36.79 2.29 -6 1 0 39.02 2.45 6 1 0 37.58 2.36 -6 1 0 37.57 2.8 -6 1 0 39.44 2.66 6 1 0 39.59 2.57 6 1 0 39.28 2.5 -6 1 0 38.83 2.73 7 -1 0 5.86 0.51 7 -1 0 6.12 0.53 7 -1 0 5.44 0.49 7 -1 0 5.51 0.52 7 -1 0 5.19 0.46 7 -1 0 6.09 0.54 7 1 0 5.85 0.56 -7 1 0 5.32 0.51 7 1 0 5.73 0.49 7 1 0 5.16 0.52 7 1 0 5.15 0.54 7 1 0 5.81 0.53 -7 1 0 5.45 0.48 7 1 0 5.32 0.55 -7 1 0 5.99 0.61 -7 1 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2.78 2 2 0 37.24 2.85 2 2 0 37.18 2.55 2 2 0 36.85 2.49 -2 2 0 34.59 2.5 -2 2 0 35.41 2.7 -2 2 0 36.53 2.25 2 2 0 34.14 2.58 2 2 0 36.23 2.49 -2 2 0 36.82 2.49 2 2 0 34.69 2.54 2 2 0 39.22 2.54 2 2 0 39.7 2.42 2 2 0 37.84 2.58 2 2 0 35.97 2.45 2 2 0 38.87 2.46 2 2 0 36.22 2.81 2 2 0 38.43 2.81 -2 2 0 38.38 2.39 -2 2 0 35.09 2.41 3 -2 0 17.81 1.57 3 -2 0 19.25 1.55 -3 -2 0 16.99 1.39 3 -2 0 20.19 1.66 3 -2 0 20.78 1.48 -3 -2 0 20.34 1.51 -3 -2 0 18.93 1.4 -3 -2 0 19.35 1.42 3 -2 0 19.97 1.5 3 -2 0 19.02 1.68 -3 -2 0 19.12 1.41 -3 -2 0 18.52 1.27 -3 2 0 17.78 1.25 3 2 0 19.04 1.4 -3 2 0 17.28 1.43 3 2 0 16.24 1.18 -3 2 0 17.74 1.2 3 2 0 17.33 1.33 3 2 0 18.95 1.27 -3 2 0 17.47 1.5 3 2 0 18.12 1.38 -3 2 0 17.66 1.22 -3 2 0 17.18 1.18 -3 2 0 16.13 1.23 3 2 0 18.7 1.41 3 2 0 17.77 1.15 3 2 0 16.7 1.17 -3 2 0 16.91 1.38 3 2 0 19.73 1.24 3 2 0 17.28 1.28 3 2 0 16.6 1.11 3 2 0 17.89 1.17 3 2 0 17.87 1.22 3 2 0 16.75 1.28 3 2 0 17.07 1.09 3 2 0 17.37 1.1 3 2 0 18.82 1.24 3 2 0 18.6 1.3 -3 2 0 17.63 1.12 -3 2 0 15.49 1.18 3 2 0 17.36 1.2 -3 2 0 16.46 1.26 3 2 0 18.06 1.25 3 2 0 19.76 1.29 3 2 0 17.75 1.19 3 2 0 16.39 1.21 3 2 0 18.72 1.32 3 2 0 18.11 1.23 -4 -2 0 7 0.67 4 -2 0 7.03 0.71 4 -2 0 7.56 0.79 4 -2 0 7.6 0.77 4 -2 0 6.81 0.68 4 -2 0 6.6 0.66 -4 -2 0 7.22 0.71 -4 -2 0 7.91 0.69 -4 -2 0 6.47 0.68 -4 -2 0 7.42 0.65 4 -2 0 6.54 0.62 4 -2 0 6.95 0.71 -4 2 0 6.79 0.57 -4 2 0 5.81 0.57 -4 2 0 6.35 0.62 4 2 0 6.48 0.57 4 2 0 7.05 0.58 4 2 0 6.71 0.57 -4 2 0 6.64 0.52 4 2 0 6.31 0.65 4 2 0 7.25 0.56 4 2 0 7.9 0.59 4 2 0 6.54 0.62 4 2 0 6.96 0.64 4 2 0 6.93 0.62 -4 2 0 7.53 0.73 -4 2 0 7.58 0.71 -4 2 0 7.2 0.59 4 2 0 8.49 0.68 -4 2 0 7.04 0.59 -4 2 0 6.91 0.75 -4 2 0 6.98 0.72 -4 2 0 6.73 0.62 4 2 0 6.82 0.58 4 2 0 6.69 0.61 4 2 0 6.05 0.62 5 -2 0 3.52 0.43 -5 -2 0 3.56 0.47 5 -2 0 2.86 0.41 5 -2 0 3.3 0.5 5 -2 0 4.06 0.53 -5 -2 0 3.82 0.49 -5 -2 0 3.78 0.49 5 -2 0 3.73 0.49 -5 -2 0 3.31 0.44 -5 -2 0 3.71 0.47 -5 -2 0 3.66 0.49 5 -2 0 3.32 0.51 -5 2 0 4.12 0.48 -5 2 0 4.18 0.52 5 2 0 3.8 0.43 5 2 0 3.83 0.5 -5 2 0 3.95 0.41 5 2 0 3.83 0.38 5 2 0 3.56 0.36 5 2 0 3.48 0.39 -5 2 0 4.06 0.47 -5 2 0 4.34 0.59 5 2 0 2.61 0.44 5 2 0 3.54 0.46 -5 2 0 3.93 0.41 5 2 0 3.78 0.39 5 2 0 3.49 0.55 -5 2 0 3.89 0.49 -5 2 0 3.94 0.53 -5 2 0 4.06 0.43 5 2 0 3.92 0.39 6 2 0 79.15 5.32 -6 2 0 89.23 6.13 -6 2 0 89.4 5.29 -6 2 0 82.71 5.19 6 2 0 81.35 5.54 6 2 0 83.58 5.32 -6 2 0 86.53 5.5 6 2 0 82.61 5.57 6 2 0 80.88 5.5 6 2 0 83.17 5.59 6 2 0 82.62 5.76 6 2 0 84.88 5.43 -6 2 0 85.56 5.32 6 2 0 86.21 5.7 -6 2 0 90.61 5.96 7 -2 0 3.95 0.36 7 -2 0 3.38 0.37 7 -2 0 3.98 0.4 7 2 0 3.93 0.42 7 2 0 3.98 0.38 -7 2 0 3.81 0.41 7 2 0 4.1 0.44 -7 2 0 4.69 0.52 7 2 0 4.17 0.46 7 2 0 3.65 0.37 7 2 0 4.25 0.47 -7 2 0 4.25 0.5 -7 2 0 4.24 0.45 -7 2 0 4.15 0.41 8 -2 0 18.85 1.19 8 -2 0 15.5 1.09 8 -2 0 19.04 1.2 8 -2 0 17.27 1.22 -8 2 0 15.92 1.13 -8 2 0 17.33 1.33 8 2 0 16.35 1.14 8 2 0 17.84 1.21 -8 2 0 20.19 1.31 -8 2 0 18.41 1.2 8 2 0 17.85 1.24 8 2 0 17.66 1.25 8 2 0 14.82 1.18 0 -3 0 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0 10.55 0.84 1 3 0 10.37 0.83 -1 3 0 11.23 0.82 -1 3 0 10.58 0.8 1 3 0 10.97 0.81 1 3 0 11.25 0.81 -1 3 0 9.81 0.72 -1 3 0 10.08 0.83 -1 3 0 11.7 0.84 -1 3 0 10.29 0.9 1 3 0 11.16 0.93 -1 3 0 10.9 0.86 1 3 0 11.83 0.83 1 3 0 10.56 0.84 1 3 0 11.3 0.92 1 3 0 13.31 0.85 1 3 0 10.69 0.86 1 3 0 9.68 0.79 -1 3 0 11.51 0.95 1 3 0 10.68 0.92 1 3 0 10.44 0.85 -1 3 0 9.88 0.77 2 -3 0 110.37 7.48 2 -3 0 98.24 8.57 -2 -3 0 92.95 7.19 2 -3 0 102.16 7.05 -2 -3 0 97.81 7.19 -2 -3 0 96.9 7.27 2 -3 0 101.83 7.64 -2 -3 0 94.07 6.57 2 -3 0 87.2 8.37 2 -3 0 100.62 7.51 2 3 0 98.9 6.07 -2 3 0 102.42 6.38 2 3 0 111.64 6.39 2 3 0 107.31 6.12 2 3 0 89.85 6.13 2 3 0 102.39 6.15 2 3 0 99.09 6.36 2 3 0 105.4 6.35 2 3 0 101.68 6.5 -2 3 0 104.77 6.13 -2 3 0 95.01 6.29 -2 3 0 99.97 6.92 -2 3 0 99.08 5.77 -2 3 0 102.72 6.43 2 3 0 99.38 6.54 -2 3 0 103.58 6.38 2 3 0 90.32 6.62 2 3 0 101.39 5.74 2 3 0 102.94 6.07 -2 3 0 101.07 6.12 2 3 0 93.92 6.46 2 3 0 101.29 7.21 -2 3 0 86.18 6 -2 3 0 103.21 6.21 2 3 0 107.52 7.33 2 3 0 91.59 6.68 2 3 0 94.63 6.47 -2 3 0 107.4 7.15 2 3 0 102.9 6.39 2 3 0 103.01 6.32 2 3 0 103.77 6.62 2 3 0 105.19 7.24 2 3 0 99.09 6.25 2 3 0 100.31 6.31 -2 3 0 94.75 6.2 2 3 0 99.92 6.86 3 -3 0 0.35 0.24 3 -3 0 0.34 0.22 3 -3 0 0.36 0.25 3 -3 0 0.42 0.23 -3 -3 0 0.56 0.27 3 -3 0 0.37 0.22 -3 -3 0 0.74 0.28 -3 -3 0 0.21 0.23 3 -3 0 0.45 0.3 -3 -3 0 0.28 0.22 -3 3 0 -0.05 0.13 3 3 0 0.45 0.19 -3 3 0 0.49 0.29 3 3 0 0.65 0.21 3 3 0 0.67 0.27 3 3 0 0.29 0.23 3 3 0 0.69 0.21 -3 3 0 0.45 0.18 3 3 0 0.63 0.21 3 3 0 0.34 0.16 -3 3 0 0.43 0.27 3 3 0 0.55 0.18 3 3 0 0.47 0.18 -3 3 0 0.66 0.28 3 3 0 0.22 0.2 -3 3 0 0.45 0.22 3 3 0 0.34 0.22 3 3 0 0.56 0.19 3 3 0 0.5 0.17 3 3 0 0.55 0.21 3 3 0 0.78 0.22 -3 3 0 0.41 0.22 3 3 0 1.18 0.3 -3 3 0 0.47 0.17 -3 3 0 0.72 0.24 3 3 0 0.16 0.14 3 3 0 0.56 0.22 3 3 0 0.63 0.21 3 3 0 0.34 0.19 4 3 0 78.32 4.79 -4 3 0 73.96 4.75 -4 3 0 75.26 4.39 4 3 0 73.71 4.77 -4 3 0 73.45 4.85 4 3 0 69.53 5.09 4 3 0 65.58 5.12 4 3 0 81.33 4.82 4 3 0 81.94 5.05 4 3 0 78.93 4.95 -4 3 0 77.1 4.95 4 3 0 76.97 5.49 4 3 0 78.82 5.03 -4 3 0 77.66 5.34 4 3 0 78.2 4.88 -4 3 0 74.71 4.75 4 3 0 67.07 4.8 -4 3 0 76.71 4.68 4 3 0 79.35 5.55 -4 3 0 73.62 5.49 4 3 0 64.56 4.93 4 3 0 78.21 5.46 5 3 0 9.37 0.81 5 3 0 9.69 0.86 5 3 0 9.93 0.84 -5 3 0 8.9 0.92 5 3 0 9.93 0.77 -5 3 0 10.93 0.96 5 3 0 7.87 0.84 -5 3 0 9.65 0.79 -5 3 0 9.23 0.84 5 3 0 10.01 0.74 -5 3 0 9.05 0.76 5 3 0 10.36 0.78 5 3 0 9.76 0.77 5 3 0 9.47 0.76 -5 3 0 9.87 0.76 5 3 0 8.14 0.79 -5 3 0 9.6 0.77 6 3 0 0.03 0.2 6 3 0 0.22 0.18 -6 3 0 0.51 0.17 6 3 0 0.29 0.13 -6 3 0 0.33 0.2 6 3 0 0.22 0.13 -6 3 0 0.31 0.24 6 3 0 0.5 0.22 6 3 0 0.56 0.2 -6 3 0 0.46 0.19 6 3 0 0.48 0.18 6 3 0 0.26 0.14 -6 3 0 0.11 0.19 7 -3 0 1.08 0.17 7 -3 0 1.4 0.2 7 -3 0 0.76 0.13 -7 3 0 0.96 0.18 -7 3 0 1.23 0.21 7 3 0 0.86 0.17 7 3 0 0.63 0.18 7 3 0 0.87 0.16 7 3 0 0.98 0.2 -7 3 0 1.28 0.23 0 4 0 28.06 2.14 0 4 0 32.65 2.01 0 4 0 31.27 2 0 4 0 26.81 1.94 0 4 0 31.68 2.28 0 4 0 28.51 1.92 0 4 0 29.59 1.83 0 4 0 25.76 2.23 0 4 0 28 2.05 0 4 0 30.51 1.95 0 4 0 30.78 1.92 0 4 0 29.86 2.02 0 4 0 28.48 2.2 0 4 0 29.18 2.29 0 4 0 30.41 2.01 1 4 0 0.97 0.22 1 4 0 0.85 0.24 1 4 0 1.07 0.23 1 4 0 1.06 0.26 -1 4 0 1.07 0.26 -1 4 0 0.78 0.24 1 4 0 0.88 0.23 -1 4 0 1.42 0.24 -1 4 0 1 0.31 1 4 0 0.88 0.2 1 4 0 1.01 0.23 -1 4 0 1.01 0.23 1 4 0 0.57 0.21 1 4 0 0.74 0.24 -1 4 0 0.65 0.25 1 4 0 0.74 0.2 1 4 0 0.85 0.25 -1 4 0 1.13 0.23 1 4 0 1.23 0.26 -1 4 0 0.91 0.26 -1 4 0 1.15 0.23 -1 4 0 1.35 0.29 -1 4 0 0.89 0.26 -1 4 0 1.24 0.29 2 4 0 19.61 1.31 -2 4 0 18.21 1.2 -2 4 0 16.14 1.2 2 4 0 16.52 1.22 2 4 0 19.32 1.42 2 4 0 16.34 1.23 2 4 0 18.6 1.12 2 4 0 16.24 1.25 -2 4 0 17.12 1.29 -2 4 0 14.79 1.19 2 4 0 17.38 1.39 -2 4 0 17.16 1.39 -2 4 0 18.92 1.38 2 4 0 20.71 1.43 -2 4 0 17.38 1.24 2 4 0 15.96 1.26 2 4 0 17.73 1.22 -2 4 0 15.98 1.12 2 4 0 15.61 1.2 2 4 0 16.47 1.22 2 4 0 16.73 1.16 -2 4 0 16.43 1.22 -2 4 0 17.25 1.26 2 4 0 17.48 1.23 2 4 0 16.6 1.18 3 4 0 6.53 0.55 3 4 0 6.93 0.65 3 4 0 6.66 0.57 -3 4 0 5.39 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2 10 42.64 2.83 3 2 -10 45.33 2.64 -3 2 10 41.17 2.83 3 2 -10 40.92 2.77 3 2 -10 44.7 2.96 -3 2 10 42.53 2.83 3 2 -10 44.7 2.67 -3 2 10 43.4 2.97 -3 2 10 37.63 3.44 -3 2 10 41.58 2.68 3 2 -10 47.29 2.89 -3 2 10 44.28 3.49 3 2 -10 46.88 2.82 -3 2 10 44.23 2.95 3 2 -10 46.54 2.93 3 2 -10 43.11 2.78 3 2 -10 45.28 3.02 3 2 -10 45.33 2.98 3 2 -10 43.23 2.67 3 2 -10 49.16 3.06 3 2 -10 38.71 2.56 3 2 -10 47.76 2.98 3 2 -10 42.54 2.7 3 2 -10 40.87 2.63 3 2 -10 45.74 2.94 3 2 -10 44.77 2.85 3 2 -10 47.24 2.86 3 2 -10 44.14 2.75 3 2 -10 48.28 2.97 3 2 -10 43.29 2.65 3 2 -10 46.09 2.67 3 2 -10 42.94 2.74 -2 -2 10 103.95 7.41 -2 -2 10 102.17 7.86 2 -2 -10 103.34 7.41 2 -2 -10 96.25 6.92 -2 -2 10 104.75 7.44 -2 -2 10 96.53 7.35 2 -2 -10 86.02 6.47 2 -2 -10 102.83 8.46 2 -2 -10 92.47 7.29 2 -2 -10 96.23 8.28 2 -2 -10 104.73 7.54 -2 -2 10 103.26 7.41 2 2 -10 94.05 5.95 -2 2 10 92.82 6.32 2 2 -10 96.54 6.07 2 2 -10 100.85 6.31 2 2 -10 103.25 6.53 2 2 -10 105.82 6.23 -2 2 10 86.96 6.27 2 2 -10 104.69 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