#------------------------------------------------------------------------------ #$Date: 2019-12-18 15:37:28 +0000 (Wed, 18 Dec 2019) $ #$Revision: 245323 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/00/3500085.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_3500085 loop_ _publ_author_name 'Thierry Maris' _publ_section_title ; Tetraoctylammonium bromide ; _journal_name_full 'Personal communication to COD' _journal_year 2019 _chemical_formula_moiety 'C32 H68 N, Br' _chemical_formula_sum 'C32 H68 Br N' _chemical_formula_weight 546.78 _chemical_name_common 'tetraoctylammonium bromide' _space_group_crystal_system tetragonal _space_group_IT_number 117 _space_group_name_Hall 'P -4 -2ab' _space_group_name_H-M_alt 'P -4 b 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2013-03-21 _audit_creation_method ; Olex2 1.2 (compiled Dec 5 2012 16:20:19, GUI svn.r4385) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.7042(5) _cell_length_b 9.7042(5) _cell_length_c 18.6896(11) _cell_measurement_reflns_used 9857 _cell_measurement_temperature 150 _cell_measurement_theta_max 71.751 _cell_measurement_theta_min 2.364 _cell_volume 1760.03(16) _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; XS, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 150 _diffrn_detector_area_resol_mean 8.3 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Smart 6000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator 'Montel 200 Mirrors Optics' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0579 _diffrn_reflns_av_unetI/netI 0.0180 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 20539 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 72.252 _diffrn_reflns_theta_min 2.364 _diffrn_source 'Rotating Anode' _exptl_absorpt_coefficient_mu 1.693 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.4928 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1580 before and 0.0796 after correction. The Ratio of minimum to maximum transmission is 0.6539. 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 1.032 _exptl_crystal_description plate _exptl_crystal_F_000 604 _exptl_crystal_recrystallization_method 'Recrystallazed from Acetone' _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.15 _exptl_special_details ; ? ; _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 0.671 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.076 _refine_ls_abs_structure_details ; Flack x determined using 712 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.077(13) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 79 _refine_ls_number_reflns 1733 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0400 _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^)+(0.0812P)^2^+0.0273P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1035 _refine_ls_wR_factor_ref 0.1044 _refine_special_details ; ? ; _reflns_Friedel_coverage 0.773 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 1683 _reflns_number_total 1733 _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 c8nbr.cif _cod_data_source_block c8nbr _cod_depositor_comments 'Added Title/Name' _cod_original_cell_volume 1760.0(2) _cod_database_code 3500085 _cod_database_fobs_code 3500085 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: {H7A,H7B} of C7, {H6A,H6B} of C6, {H4A,H4B} of C4, {H2A,H2B} of C2, {H5A, H5B} of C5, {H1A,H1B} of C1, {H3A,H3B} of C3 At 1.5 times of: {H8A,H8B,H8C} of C8 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C) ; _iucr_instructions_refine_details ; TITL C8NBr in P-4b2 #117 CELL 1.54178 9.7042 9.7042 18.6896 90 90 90 ZERR 2 0.0005 0.0005 0.0011 0 0 0 LATT -1 SYMM +Y,-X,-Z SYMM -X,-Y,+Z SYMM -Y,+X,-Z SYMM 0.5+Y,0.5+X,-Z SYMM 0.5-Y,0.5-X,-Z SYMM 0.5-X,0.5+Y,+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H N Br UNIT 64 136 2 2 L.S. 20 PLAN 3 TEMP -123.15 REM reset to P-4b2 #117 BOND fmap 2 acta REM E:/PROJETS/2013/C8NBr/OLEX2/C8NBr.hkl WGHT 0.081200 0.027300 FVAR 0.42267 BR1 4 0.500000 0.000000 0.500000 10.25000 0.04778 0.04778 = 0.08565 0.00000 0.00000 0.00205 N1 3 1.000000 0.000000 0.500000 10.25000 0.03329 0.03329 = 0.05293 0.00000 0.00000 0.00000 C1 1 0.933134 0.111753 0.545898 11.00000 0.03975 0.03495 = 0.05519 -0.00036 0.00026 0.00239 AFIX 23 H1A 2 1.006924 0.165105 0.569783 11.00000 -1.20000 H1B 2 0.882713 0.175743 0.514014 11.00000 -1.20000 AFIX 0 C2 1 0.834075 0.059475 0.602690 11.00000 0.04222 0.03797 = 0.05755 -0.00187 0.00372 -0.00083 AFIX 23 H2A 2 0.882555 -0.005446 0.634876 11.00000 -1.20000 H2B 2 0.757097 0.009465 0.579581 11.00000 -1.20000 AFIX 0 C3 1 0.777430 0.180266 0.646121 11.00000 0.04525 0.03912 = 0.05787 -0.00002 0.00335 0.00292 AFIX 23 H3A 2 0.855104 0.235261 0.665197 11.00000 -1.20000 H3B 2 0.722210 0.240603 0.614462 11.00000 -1.20000 AFIX 0 C4 1 0.687783 0.130757 0.708023 11.00000 0.05315 0.04174 = 0.06451 -0.00207 0.00915 -0.00038 AFIX 23 H4A 2 0.741593 0.065028 0.737357 11.00000 -1.20000 H4B 2 0.607497 0.080512 0.688339 11.00000 -1.20000 AFIX 0 C5 1 0.635775 0.246771 0.756261 11.00000 0.05238 0.04155 = 0.06287 -0.00169 0.00924 -0.00009 AFIX 23 H5A 2 0.715582 0.300717 0.773702 11.00000 -1.20000 H5B 2 0.576759 0.309327 0.727767 11.00000 -1.20000 AFIX 0 C6 1 0.554161 0.194561 0.820121 11.00000 0.06024 0.04552 = 0.06434 -0.00135 0.01303 0.00049 AFIX 23 H6A 2 0.614201 0.134713 0.849589 11.00000 -1.20000 H6B 2 0.476258 0.137824 0.802746 11.00000 -1.20000 AFIX 0 C7 1 0.498044 0.310752 0.866753 11.00000 0.07026 0.05381 = 0.06768 -0.00771 0.01555 0.00039 AFIX 23 H7A 2 0.434761 0.368375 0.837926 11.00000 -1.20000 H7B 2 0.575436 0.369777 0.882623 11.00000 -1.20000 AFIX 0 C8 1 0.421172 0.256709 0.932436 11.00000 0.09666 0.09032 = 0.07548 -0.00836 0.03116 -0.00383 AFIX 137 H8A 2 0.393576 0.334379 0.962731 11.00000 -1.50000 H8B 2 0.481664 0.195093 0.959629 11.00000 -1.50000 H8C 2 0.339012 0.206021 0.917042 11.00000 -1.50000 AFIX 0 HKLF 4 REM C8NBr in P-4b2 #117 REM R1 = 0.0400 for 1683 Fo > 4sig(Fo) and 0.0405 for all 1733 data REM 79 parameters refined using 0 restraints END WGHT 0.0812 0.0273 REM Highest difference peak 0.671, deepest hole -0.501, 1-sigma level 0.076 Q1 1 0.5000 0.0000 0.4526 10.50000 0.05 0.67 Q2 1 0.7413 0.0126 0.8446 11.00000 0.05 0.20 Q3 1 0.7143 0.5069 0.8862 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0400 for 1683 Fo > 4sig(Fo) and n/a for all 22205 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.67, deepest hole -0.50 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = n/a REM R1_gt = 0.0400 REM wR_ref = 0.1044 REM GOOF = 1.099 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 22205 REM Reflections_gt = 1683 REM Parameters = n/a REM Hole = 0.67 REM Peak = -0.50 REM Flack = n/a ; _shelx_res_file ; TITL C8NBr in P-4b2 #117 CELL 1.54178 9.7042 9.7042 18.6896 90 90 90 ZERR 2 0.0005 0.0005 0.0011 0 0 0 LATT -1 SYMM +Y,-X,-Z SYMM -X,-Y,+Z SYMM -Y,+X,-Z SYMM 0.5+Y,0.5+X,-Z SYMM 0.5-Y,0.5-X,-Z SYMM 0.5-X,0.5+Y,+Z SYMM 0.5+X,0.5-Y,+Z SFAC C H N Br UNIT 64 136 2 2 L.S. 20 PLAN 3 TEMP -123.15 REM reset to P-4b2 #117 BOND fmap 2 acta REM E:/PROJETS/2013/C8NBr/OLEX2/C8NBr.hkl WGHT 0.081200 0.027300 FVAR 0.42267 BR1 4 0.500000 0.000000 0.500000 10.25000 0.04778 0.04778 = 0.08565 0.00000 0.00000 0.00205 N1 3 1.000000 0.000000 0.500000 10.25000 0.03329 0.03329 = 0.05293 0.00000 0.00000 0.00000 C1 1 0.933134 0.111753 0.545898 11.00000 0.03975 0.03495 = 0.05519 -0.00036 0.00026 0.00239 AFIX 23 H1A 2 1.006924 0.165105 0.569783 11.00000 -1.20000 H1B 2 0.882713 0.175743 0.514014 11.00000 -1.20000 AFIX 0 C2 1 0.834075 0.059475 0.602690 11.00000 0.04222 0.03797 = 0.05755 -0.00187 0.00372 -0.00083 AFIX 23 H2A 2 0.882555 -0.005446 0.634876 11.00000 -1.20000 H2B 2 0.757097 0.009465 0.579581 11.00000 -1.20000 AFIX 0 C3 1 0.777430 0.180266 0.646121 11.00000 0.04525 0.03912 = 0.05787 -0.00002 0.00335 0.00292 AFIX 23 H3A 2 0.855104 0.235261 0.665197 11.00000 -1.20000 H3B 2 0.722210 0.240603 0.614462 11.00000 -1.20000 AFIX 0 C4 1 0.687783 0.130757 0.708023 11.00000 0.05315 0.04174 = 0.06451 -0.00207 0.00915 -0.00038 AFIX 23 H4A 2 0.741593 0.065028 0.737357 11.00000 -1.20000 H4B 2 0.607497 0.080512 0.688339 11.00000 -1.20000 AFIX 0 C5 1 0.635775 0.246771 0.756261 11.00000 0.05238 0.04155 = 0.06287 -0.00169 0.00924 -0.00009 AFIX 23 H5A 2 0.715582 0.300717 0.773702 11.00000 -1.20000 H5B 2 0.576759 0.309327 0.727767 11.00000 -1.20000 AFIX 0 C6 1 0.554161 0.194561 0.820121 11.00000 0.06024 0.04552 = 0.06434 -0.00135 0.01303 0.00049 AFIX 23 H6A 2 0.614201 0.134713 0.849589 11.00000 -1.20000 H6B 2 0.476258 0.137824 0.802746 11.00000 -1.20000 AFIX 0 C7 1 0.498044 0.310752 0.866753 11.00000 0.07026 0.05381 = 0.06768 -0.00771 0.01555 0.00039 AFIX 23 H7A 2 0.434761 0.368375 0.837926 11.00000 -1.20000 H7B 2 0.575436 0.369777 0.882623 11.00000 -1.20000 AFIX 0 C8 1 0.421172 0.256709 0.932436 11.00000 0.09666 0.09032 = 0.07548 -0.00836 0.03116 -0.00383 AFIX 137 H8A 2 0.393576 0.334379 0.962731 11.00000 -1.50000 H8B 2 0.481664 0.195093 0.959629 11.00000 -1.50000 H8C 2 0.339012 0.206021 0.917042 11.00000 -1.50000 AFIX 0 HKLF 4 REM C8NBr in P-4b2 #117 REM R1 = 0.0400 for 1683 Fo > 4sig(Fo) and 0.0405 for all 1733 data REM 79 parameters refined using 0 restraints END WGHT 0.0812 0.0273 REM Highest difference peak 0.671, deepest hole -0.501, 1-sigma level 0.076 Q1 1 0.5000 0.0000 0.4526 10.50000 0.05 0.67 Q2 1 0.7413 0.0126 0.8446 11.00000 0.05 0.20 Q3 1 0.7143 0.5069 0.8862 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0400 for 1683 Fo > 4sig(Fo) and n/a for all 22205 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.67, deepest hole -0.50 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = n/a REM R1_gt = 0.0400 REM wR_ref = 0.1044 REM GOOF = 1.099 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 22205 REM Reflections_gt = 1683 REM Parameters = n/a REM Hole = 0.67 REM Peak = -0.50 REM Flack = n/a ; _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. ; _shelxl_version_number 2012-9 loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' 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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.5000 0.0000 0.5000 0.0604(2) Uani 1 4 d S T P . . N1 N 1.0000 0.0000 0.5000 0.0398(7) Uani 1 4 d S T P . . C1 C 0.9331(2) 0.11175(19) 0.54590(10) 0.0433(4) Uani 1 1 d . . . . . H1A H 1.0069 0.1651 0.5698 0.052 Uiso 1 1 calc R U . . . H1B H 0.8827 0.1757 0.5140 0.052 Uiso 1 1 calc R U . . . C2 C 0.8341(2) 0.0595(2) 0.60269(12) 0.0459(5) Uani 1 1 d . . . . . H2A H 0.8826 -0.0054 0.6349 0.055 Uiso 1 1 calc R U . . . H2B H 0.7571 0.0095 0.5796 0.055 Uiso 1 1 calc R U . . . C3 C 0.7774(2) 0.1803(2) 0.64612(12) 0.0474(5) Uani 1 1 d . . . . . H3A H 0.8551 0.2353 0.6652 0.057 Uiso 1 1 calc R U . . . H3B H 0.7222 0.2406 0.6145 0.057 Uiso 1 1 calc R U . . . C4 C 0.6878(2) 0.1308(2) 0.70802(12) 0.0531(5) Uani 1 1 d . . . . . H4A H 0.7416 0.0650 0.7374 0.064 Uiso 1 1 calc R U . . . H4B H 0.6075 0.0805 0.6883 0.064 Uiso 1 1 calc R U . . . C5 C 0.6358(3) 0.2468(2) 0.75626(14) 0.0523(5) Uani 1 1 d . . . . . H5A H 0.7156 0.3007 0.7737 0.063 Uiso 1 1 calc R U . . . H5B H 0.5768 0.3093 0.7278 0.063 Uiso 1 1 calc R U . . . C6 C 0.5542(3) 0.1946(3) 0.82012(13) 0.0567(6) Uani 1 1 d . . . . . H6A H 0.6142 0.1347 0.8496 0.068 Uiso 1 1 calc R U . . . H6B H 0.4763 0.1378 0.8027 0.068 Uiso 1 1 calc R U . . . C7 C 0.4980(3) 0.3108(4) 0.86675(16) 0.0639(9) Uani 1 1 d . . . . . H7A H 0.4348 0.3684 0.8379 0.077 Uiso 1 1 calc R U . . . H7B H 0.5754 0.3698 0.8826 0.077 Uiso 1 1 calc R U . . . C8 C 0.4212(5) 0.2567(4) 0.93244(18) 0.0875(10) Uani 1 1 d . . . . . H8A H 0.3936 0.3344 0.9627 0.131 Uiso 1 1 calc R U . . . H8B H 0.4817 0.1951 0.9596 0.131 Uiso 1 1 calc R U . . . H8C H 0.3390 0.2060 0.9170 0.131 Uiso 1 1 calc R U . . . 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 0.0478(3) 0.0478(3) 0.0857(4) 0.000 0.000 0.00205(16) N1 0.0333(11) 0.0333(11) 0.0529(15) 0.000 0.000 0.000 C1 0.0398(10) 0.0349(10) 0.0552(9) -0.0004(8) 0.0003(7) 0.0024(8) C2 0.0422(10) 0.0380(12) 0.0575(10) -0.0019(8) 0.0037(8) -0.0008(8) C3 0.0452(10) 0.0391(10) 0.0579(10) 0.0000(8) 0.0034(8) 0.0029(9) C4 0.0532(13) 0.0417(11) 0.0645(11) -0.0021(9) 0.0092(9) -0.0004(10) C5 0.0524(13) 0.0415(11) 0.0629(11) -0.0017(9) 0.0092(10) -0.0001(9) C6 0.0602(16) 0.0455(12) 0.0643(12) -0.0013(10) 0.0130(11) 0.0005(11) C7 0.070(3) 0.054(2) 0.0677(15) -0.0077(14) 0.0156(11) 0.0004(9) C8 0.097(3) 0.090(2) 0.0755(16) -0.0084(16) 0.0312(17) -0.004(2) 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C1 N1 C1 108.38(7) 4_646 3_755 C1 N1 C1 111.67(14) 4_646 2_666 C1 N1 C1 108.38(7) 3_755 2_666 C1 N1 C1 108.39(7) 4_646 . C1 N1 C1 111.67(14) 3_755 . C1 N1 C1 108.38(7) 2_666 . C2 C1 N1 115.09(14) . . C1 C2 C3 110.03(16) . . C4 C3 C2 111.50(17) . . C3 C4 C5 113.82(19) . . C6 C5 C4 112.95(18) . . C5 C6 C7 112.9(2) . . C6 C7 C8 112.3(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C1 1.5274(19) 4_646 N1 C1 1.5274(19) 3_755 N1 C1 1.5274(19) 2_666 N1 C1 1.5274(19) . C1 C2 1.519(3) . C2 C3 1.528(3) . C3 C4 1.525(3) . C4 C5 1.528(3) . C5 C6 1.519(3) . C6 C7 1.526(4) . C7 C8 1.529(4) . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 -1 0 0.22 0.06 -1 -1 -1 12.71 0.21 1 -1 1 10.78 0.26 -1 -2 -1 209.67 1.24 2 -1 2 1136.29 2.69 0 -2 0 31.23 0.53 0 -2 -1 1615.76 3.65 1 -2 0 677.03 2.53 1 -2 1 166.88 1.26 1 -2 2 1110.8 3.1 -2 -2 -1 2210.64 3.6 2 -2 2 433.43 2.13 2 -2 3 64.56 0.85 2 -2 4 942.61 3.27 2 -2 5 574.06 2.59 -2 -3 0 7.25 0.31 -2 -3 -1 119.22 1.18 3 -2 4 712.71 3.18 3 -2 7 4.12 0.41 -1 -3 0 552.3 2.37 -1 -3 -1 608.8 2.56 0 -3 0 0.08 0.17 0 -3 -1 0.16 0.19 0 -3 1 -0.02 0.15 0 -3 2 0.2 0.18 1 -3 0 529.06 2.78 1 -3 1 536.34 2.78 1 -3 2 892.56 3.81 1 -3 3 319.42 2.11 2 -3 2 76.51 1.12 2 -3 3 23.05 0.68 2 -3 4 673.14 3.52 2 -3 5 139.46 1.52 2 -3 6 46.64 0.99 2 -3 7 3.06 0.36 -3 -3 0 961.62 3.12 -3 -3 -1 345.16 1.89 3 -3 4 51.11 1.09 3 -3 5 458.06 3.07 3 -3 6 15.66 0.69 3 -3 7 23.54 0.82 -3 -4 0 1.27 0.26 -3 -4 -1 7.03 0.42 -3 -4 1 6.27 0.37 -2 -4 0 451.48 2.79 -2 -4 -1 246.17 1.96 -2 -4 1 249.11 1.91 -1 -4 0 24.69 0.69 -1 -4 -1 10.85 0.49 -1 -4 1 10.31 0.46 -1 -4 2 1.47 0.25 0 -4 0 496.49 3.03 0 -4 1 182.4 1.92 0 -4 2 468.77 2.83 0 -4 3 525.16 3.12 0 -4 4 171.3 1.82 1 -4 1 9.04 0.51 1 -4 2 1.51 0.33 1 -4 3 14.8 0.66 1 -4 4 45.91 0.98 1 -4 5 433.1 3.08 1 -4 6 46.27 1.05 2 -4 2 217.66 2.3 2 -4 3 233.58 2.34 2 -4 4 807.64 4.43 2 -4 5 681.7 4.19 2 -4 6 125.75 1.92 2 -4 7 305.09 2.85 2 -4 8 147.12 2.06 2 -4 9 220.61 2.56 2 -4 10 119.42 2 2 -4 11 100.07 1.9 3 -4 5 2.7 0.5 3 -4 6 87.32 1.66 3 -4 7 51.71 1.3 3 -4 8 42.31 1.31 -4 -5 3 6.53 0.51 -3 -5 0 265.1 2.39 -3 -5 1 198.99 2.18 -3 -5 2 132.88 1.68 -3 -5 3 120.3 1.59 -2 -5 0 0.68 0.25 -2 -5 1 8.89 0.54 -2 -5 2 2.13 0.33 -2 -5 3 122.68 1.68 -2 -5 4 38.75 0.97 -1 -5 0 262.88 2.46 -1 -5 1 331.28 2.81 -1 -5 2 261.25 2.6 -1 -5 3 340.74 2.74 -1 -5 4 566.67 3.58 -1 -5 5 93.06 1.56 0 -5 0 0.05 0.3 0 -5 1 0.52 0.29 0 -5 2 -0.04 0.26 0 -5 3 0.08 0.29 0 -5 4 0.59 0.3 0 -5 5 0 0.25 0 -5 6 -0.04 0.22 0 -5 7 0.12 0.29 1 -5 1 324.11 2.99 1 -5 2 233.98 2.53 1 -5 3 336.72 3.25 1 -5 4 582.59 4.39 1 -5 5 89.97 1.78 1 -5 6 139.61 2.11 1 -5 7 101 1.79 1 -5 8 4.01 0.56 1 -5 9 70.63 1.62 1 -5 10 53.8 1.54 1 -5 11 1.81 0.55 2 -5 3 115.08 2.04 2 -5 4 35.14 1.12 2 -5 5 6.11 0.58 2 -5 6 15.55 0.85 2 -5 7 32.8 1.23 2 -5 8 1.22 0.45 2 -5 9 46.17 1.53 2 -5 10 82.34 2.05 2 -5 11 18.6 1.14 3 -5 6 207.62 2.93 3 -5 7 170.83 2.74 3 -5 8 47.81 1.52 -4 -6 6 86.77 1.91 -3 -6 1 26.2 1 -3 -6 2 68.18 1.53 -3 -6 3 4.91 0.57 -3 -6 4 11.51 0.69 -3 -6 5 12.4 0.76 -3 -6 6 3.19 0.51 -3 -6 7 6.84 0.58 -3 -6 8 5.25 0.63 -2 -6 1 213.4 2.54 -2 -6 2 281.42 3.02 -2 -6 3 258.06 2.87 -2 -6 4 126.17 1.88 -2 -6 5 82.34 1.61 -2 -6 6 152.88 2.22 -2 -6 7 120.67 2.02 -2 -6 8 86.7 1.66 -2 -6 9 193.89 2.75 -1 -6 1 5 0.54 -1 -6 2 14.29 0.74 -1 -6 3 21.75 0.93 -1 -6 4 26.84 1.05 -1 -6 5 19.86 0.88 -1 -6 6 44.41 1.24 -1 -6 7 17.85 0.87 -1 -6 8 12.12 0.81 -1 -6 9 42.63 1.34 0 -6 2 120.15 2.08 0 -6 3 220.58 2.7 0 -6 4 59.37 1.52 0 -6 5 235.67 3.02 0 -6 6 426.24 4.37 0 -6 7 134.57 2.29 0 -6 8 265.38 3.22 0 -6 9 113.1 2.16 1 -6 3 19.85 0.99 1 -6 4 25.77 1.11 1 -6 5 19.18 0.98 1 -6 6 41.75 1.41 1 -6 7 18.18 1.06 1 -6 8 10.81 0.86 1 -6 9 40.43 1.52 2 -6 5 84.65 2.11 2 -6 6 132.59 2.5 2 -6 7 117.51 2.46 2 -6 8 86.98 2.09 2 -6 9 158.84 2.8 -3 -7 4 72.32 1.87 -2 -7 2 23.15 1.14 -2 -7 3 21.14 1.06 -2 -7 4 0.98 0.49 -2 -7 5 0.26 0.42 -2 -7 6 0.68 0.48 -1 -7 2 142.01 2.47 -1 -7 3 63.25 1.65 -1 -7 4 78.52 1.85 -1 -7 5 120.05 2.43 -1 -7 6 43.44 1.47 0 -7 3 -0.15 0.4 0 -7 4 0.11 0.4 0 -7 5 -0.03 0.43 0 -7 6 -0.12 0.43 0 -7 7 -0.49 0.5 1 -7 5 116.26 2.63 1 -7 6 41.72 1.55 1 0 -15 0.03 0.23 1 0 -16 0.3 0.22 1 0 -17 0.13 0.22 1 0 -18 0.12 0.19 1 1 -14 40.24 0.88 1 -1 -15 61.78 1.16 1 1 -15 58.67 1.05 1 -1 -16 19.27 0.7 1 1 -16 19.37 0.69 1 -1 -17 2.93 0.36 1 1 -17 3.07 0.36 1 1 -18 2.19 0.27 1 1 -19 0.33 0.17 1 2 -14 2.22 0.31 2 -1 -14 2.37 0.39 1 2 -15 17.48 0.66 2 -1 -15 17.63 0.74 1 2 -16 3.72 0.35 2 -1 -16 4.15 0.44 1 2 -17 11.12 0.46 2 -1 -17 13.53 0.6 1 2 -18 4.69 0.33 2 -1 -18 4.68 0.36 1 2 -19 4.55 0.31 2 -1 -19 4.83 0.35 1 2 -20 2.21 0.21 0 2 -14 15.78 0.58 2 0 -14 16.22 0.66 0 2 -15 27.08 0.77 2 0 -15 35.17 0.91 0 2 -16 25.25 0.67 2 0 -16 32.33 0.85 0 2 -17 76.28 1.1 2 0 -17 85.2 1.3 2 0 -18 37.47 0.86 2 0 -19 5.77 0.38 2 0 -20 3.08 0.27 1 -2 -14 2.65 0.44 2 1 -14 2.44 0.35 1 -2 -15 18.33 0.78 2 1 -15 16.51 0.61 1 -2 -16 3.91 0.46 2 1 -16 3.95 0.37 2 1 -17 12.9 0.57 2 1 -18 5.42 0.4 2 1 -19 5.02 0.35 2 1 -20 2.09 0.22 2 -2 -13 62.96 1.32 2 2 -13 56.6 1.06 2 -2 -14 79.78 1.43 2 2 -14 78.5 1.32 2 -2 -15 105.62 1.66 2 2 -15 104.37 1.48 2 -2 -16 3.69 0.44 2 2 -16 3.99 0.39 2 -2 -17 20.05 0.74 2 2 -17 18.41 0.62 2 -2 -18 8.04 0.44 2 2 -18 6.95 0.38 2 -2 -19 1.95 0.25 2 2 -19 1.78 0.24 2 2 -20 15.33 0.42 2 3 -13 27.76 0.83 3 -2 -13 31.41 1.01 2 3 -14 10.94 0.55 3 -2 -14 11.94 0.66 2 3 -15 37.37 0.94 3 -2 -15 35.44 1.09 2 3 -16 5.37 0.39 3 -2 -16 6.07 0.53 2 3 -17 4.14 0.35 3 -2 -17 4.29 0.43 2 3 -18 2.27 0.27 3 -2 -18 2.27 0.32 2 3 -19 1.37 0.19 3 -2 -19 1.22 0.22 2 3 -20 1.72 0.2 3 -2 -20 1.75 0.23 1 3 -13 73.37 1.21 3 -1 -13 70.7 1.38 1 3 -14 18.25 0.63 3 -1 -14 21.35 0.84 1 3 -15 1.95 0.29 3 -1 -15 3.22 0.4 1 3 -16 10.37 0.5 3 -1 -16 10.51 0.61 1 3 -17 14.76 0.54 3 -1 -17 18.36 0.71 1 3 -18 3.95 0.29 3 -1 -18 5.47 0.39 1 3 -19 3.63 0.28 3 -1 -19 3.38 0.3 3 -1 -20 3.61 0.27 3 -1 -21 4.14 0.24 0 3 -13 0.01 0.22 3 0 -13 0.06 0.27 0 3 -14 0.06 0.23 3 0 -14 -0.02 0.29 0 3 -15 -0.07 0.21 3 0 -15 -0.04 0.26 0 3 -16 -0.17 0.18 3 0 -16 0.03 0.23 0 3 -17 0 0.17 3 0 -17 -0.06 0.19 0 3 -18 0 0.16 3 0 -18 0.02 0.19 3 0 -19 -0.02 0.15 3 0 -20 -0.09 0.14 3 0 -21 -0.09 0.11 3 1 -13 67.45 1.23 1 -3 -14 20.6 0.83 3 1 -14 19.4 0.68 3 1 -15 3.25 0.37 3 1 -16 9.43 0.51 3 1 -17 16.42 0.65 3 1 -18 5.6 0.4 3 1 -19 3.73 0.29 3 1 -20 3.91 0.25 3 1 -21 4.96 0.25 2 -3 -13 32.42 1.12 3 2 -13 27.19 0.79 2 -3 -14 11.14 0.7 3 2 -14 11.59 0.57 2 -3 -15 33.58 0.99 3 2 -15 34.83 0.94 2 -3 -16 5 0.51 3 2 -16 6.05 0.46 2 -3 -17 3.69 0.44 3 2 -17 3.7 0.34 2 -3 -18 1.92 0.29 3 2 -18 1.89 0.25 3 2 -19 1.23 0.2 3 2 -20 1.93 0.21 3 2 -21 0.22 0.1 3 -3 -12 0.91 0.43 3 3 -12 0.8 0.25 3 -3 -13 1.25 0.44 3 3 -13 0.84 0.27 3 -3 -14 42.75 1.21 3 3 -14 34.95 0.87 3 -3 -15 1.94 0.37 3 3 -15 2.4 0.31 3 -3 -16 9.19 0.6 3 3 -16 7.52 0.41 3 -3 -17 9.05 0.54 3 3 -17 9.13 0.43 3 -3 -18 4.67 0.39 3 3 -18 4.81 0.32 3 -3 -19 13.09 0.49 3 3 -19 11.38 0.38 3 3 -20 3.6 0.23 3 3 -21 0.18 0.09 3 4 -11 16.79 0.63 4 -3 -11 18.58 0.95 3 4 -12 26.79 0.77 4 -3 -12 28.13 1.08 3 4 -13 13.97 0.59 4 -3 -13 13.49 0.75 3 4 -14 4.79 0.41 4 -3 -14 4.67 0.58 3 4 -15 2.86 0.32 4 -3 -15 2.93 0.44 3 4 -16 0.48 0.21 4 -3 -16 0.19 0.29 3 4 -17 1.37 0.21 4 -3 -17 1.54 0.33 3 4 -18 0.28 0.15 4 -3 -18 0.21 0.21 3 4 -19 3.03 0.23 4 -3 -19 2.95 0.28 3 4 -20 0.96 0.13 4 -3 -20 0.9 0.16 2 4 -11 104.6 1.45 4 -2 -11 107.52 1.76 2 4 -12 132.41 1.64 4 -2 -12 131.86 1.95 2 4 -13 55.82 1.1 4 -2 -13 55.35 1.32 2 4 -14 53.8 1.09 4 -2 -14 59.3 1.35 2 4 -15 42.88 0.96 4 -2 -15 43.83 1.13 2 4 -16 24.04 0.66 4 -2 -16 29 0.91 2 4 -17 5.56 0.34 4 -2 -17 5.74 0.46 2 4 -18 7.6 0.38 4 -2 -18 7.22 0.43 2 4 -19 5.47 0.3 4 -2 -19 5.88 0.34 2 4 -20 2.75 0.2 4 -2 -20 2.73 0.24 1 4 -12 56.09 1.13 4 -1 -12 52.03 1.18 1 4 -13 5.59 0.44 4 -1 -13 6.2 0.57 1 4 -14 19.91 0.71 4 -1 -14 20.24 0.85 1 4 -15 3.4 0.34 4 -1 -15 3.53 0.44 1 4 -16 9.39 0.46 4 -1 -16 12.37 0.63 1 4 -17 2.99 0.32 4 -1 -17 3.46 0.39 1 4 -18 0.65 0.19 4 -1 -18 0.72 0.21 1 4 -19 0 0.13 4 -1 -19 0.02 0.15 4 -1 -20 0.05 0.15 4 -1 -21 0.58 0.12 0 4 -12 139.49 1.61 4 0 -12 170.97 2.13 0 4 -13 166.97 1.78 4 0 -13 192.28 2.16 0 4 -14 67.18 1.18 4 0 -14 67.37 1.29 0 4 -15 23.79 0.72 4 0 -15 23.11 0.78 0 4 -16 42.9 0.93 4 0 -16 44.26 0.98 0 4 -17 10.74 0.44 4 0 -17 13.85 0.55 0 4 -18 3.42 0.28 4 0 -18 3.69 0.32 4 0 -19 4.72 0.3 4 0 -20 0.62 0.15 4 0 -21 3.24 0.19 -1 4 -12 48.72 1.04 1 -4 -12 51.1 1.37 4 1 -12 54.33 1.14 -1 4 -13 5.1 0.43 1 -4 -13 5.5 0.64 4 1 -13 5.43 0.49 -1 4 -14 16.74 0.63 4 1 -14 18.09 0.67 -1 4 -15 2.65 0.31 4 1 -15 3.42 0.37 4 1 -16 10.9 0.52 4 1 -17 3.19 0.37 4 1 -18 0.55 0.21 4 1 -19 0.24 0.15 4 1 -20 0.14 0.12 4 1 -21 0.6 0.13 2 -4 -12 131.17 2.08 4 2 -12 126.37 1.58 2 -4 -13 63.16 1.56 4 2 -13 50.39 1.05 2 -4 -14 53.81 1.34 4 2 -14 53 1.08 2 -4 -15 44.85 1.19 4 2 -15 44.22 1.01 2 -4 -16 26.63 0.93 4 2 -16 27.12 0.79 2 -4 -17 5.87 0.46 4 2 -17 5.78 0.37 2 -4 -18 7.18 0.43 4 2 -18 7.01 0.37 4 2 -19 6.57 0.32 4 2 -20 3.37 0.23 4 2 -21 1.04 0.13 3 -4 -11 18.61 1 4 3 -11 18.28 0.71 3 -4 -12 31.81 1.23 4 3 -12 26.23 0.8 3 -4 -13 17.11 0.94 4 3 -13 14.84 0.64 3 -4 -14 4.53 0.54 4 3 -14 4.42 0.39 3 -4 -15 3.19 0.51 4 3 -15 3.11 0.35 3 -4 -16 0.04 0.31 4 3 -16 0.46 0.2 3 -4 -17 1.44 0.36 4 3 -17 1.04 0.21 3 -4 -18 0.26 0.21 4 3 -18 0.19 0.15 4 3 -19 2.79 0.21 4 3 -20 0.87 0.14 4 -4 -9 124.53 2.16 4 -4 -10 170.35 2.61 4 4 -10 160.06 1.77 4 -4 -11 62.94 1.56 4 4 -11 66.92 1.16 4 -4 -12 13.14 0.89 4 4 -12 11.34 0.54 4 -4 -13 50.51 1.33 4 4 -13 49.9 1.01 4 -4 -14 31.13 1.06 4 4 -14 29.33 0.78 4 -4 -15 18.94 0.85 4 4 -15 15.53 0.55 4 -4 -16 7.67 0.56 4 4 -16 7.03 0.4 4 -4 -17 15.58 0.64 4 4 -17 14.39 0.46 4 -4 -18 14.57 0.54 4 4 -18 15.27 0.44 4 -4 -19 1.07 0.19 4 4 -19 1.05 0.15 4 4 -20 1.63 0.14 5 -4 -7 27.51 1.1 4 5 -8 20.83 0.68 5 -4 -8 19.73 1 4 5 -9 9.86 0.51 5 -4 -9 9.02 0.86 4 5 -10 7.11 0.46 5 -4 -10 6.96 0.77 4 5 -11 11.62 0.54 5 -4 -11 10.55 0.81 4 5 -12 7.7 0.45 5 -4 -12 7.74 0.68 4 5 -13 3.87 0.36 5 -4 -13 4.04 0.5 4 5 -14 -0.06 0.18 5 -4 -14 -0.19 0.31 4 5 -15 0.05 0.18 5 -4 -15 -0.02 0.26 4 5 -16 1.42 0.23 5 -4 -16 1.4 0.31 4 5 -17 3.61 0.25 5 -4 -17 4.07 0.39 4 5 -18 2.19 0.19 5 -4 -18 2.36 0.25 4 5 -19 0.65 0.11 5 -4 -19 0.52 0.13 3 5 -9 60.58 1.14 5 -3 -9 47.63 1.43 3 5 -10 22.29 0.72 5 -3 -10 29.52 1.13 3 5 -11 10.04 0.53 5 -3 -11 13.22 0.81 3 5 -12 28.74 0.79 5 -3 -12 30.83 1.09 3 5 -13 32.8 0.84 5 -3 -13 35.43 1.11 3 5 -14 26.33 0.76 5 -3 -14 24.3 0.9 3 5 -15 19.05 0.63 5 -3 -15 19.78 0.82 3 5 -16 6.77 0.41 5 -3 -16 8.33 0.52 3 5 -17 3.15 0.28 5 -3 -17 2.64 0.32 3 5 -18 1.57 0.19 5 -3 -18 1.09 0.22 3 5 -19 1.8 0.17 5 -3 -19 1.32 0.18 3 5 -20 1.3 0.13 2 5 -10 91.77 1.39 5 -2 -10 87.57 1.64 2 5 -11 21.26 0.72 5 -2 -11 21.3 0.87 2 5 -12 2.71 0.34 5 -2 -12 2.68 0.46 2 5 -13 3.2 0.4 5 -2 -13 2.7 0.41 2 5 -14 1.37 0.27 5 -2 -14 1.72 0.39 2 5 -15 3.14 0.35 5 -2 -15 3.84 0.48 2 5 -16 2.09 0.28 5 -2 -16 2.48 0.38 2 5 -17 0.72 0.18 5 -2 -17 0.99 0.25 2 5 -18 2.69 0.25 5 -2 -18 3.19 0.31 2 5 -19 0.28 0.13 5 -2 -19 0.31 0.14 2 5 -20 0.21 0.1 5 -2 -20 0.28 0.11 1 5 -10 51.52 1.11 1 5 -11 3.74 0.43 5 -1 -11 0.95 0.36 1 5 -12 21.03 0.73 5 -1 -12 21.74 0.89 1 5 -13 22.19 0.78 5 -1 -13 23.05 0.84 1 5 -14 1.11 0.3 5 -1 -14 0.94 0.31 1 5 -15 26.84 0.79 5 -1 -15 26.01 0.85 1 5 -16 7.07 0.4 5 -1 -16 6.7 0.46 1 5 -17 4.94 0.33 5 -1 -17 4.32 0.36 1 5 -18 10.29 0.4 5 -1 -18 9.28 0.42 1 5 -19 3.39 0.22 5 -1 -19 3.57 0.28 5 -1 -20 2.31 0.2 0 5 -11 0.22 0.29 5 0 -11 0.11 0.32 0 5 -12 -0.25 0.25 5 0 -12 0.17 0.29 0 5 -13 0.05 0.24 5 0 -13 -0.08 0.26 0 5 -14 -0.06 0.2 5 0 -14 -0.06 0.24 0 5 -15 -0.06 0.2 5 0 -15 0.11 0.25 0 5 -16 0.13 0.19 5 0 -16 -0.12 0.21 0 5 -17 0.01 0.16 5 0 -17 0.15 0.18 0 5 -18 0.05 0.14 5 0 -18 -0.08 0.17 5 0 -19 -0.07 0.14 5 0 -20 0 0.11 -1 5 -11 3 0.38 1 -5 -11 4.03 0.63 5 1 -11 1.05 0.31 -1 5 -12 18.29 0.69 1 -5 -12 21.64 1.14 5 1 -12 20.58 0.76 -1 5 -13 20.71 0.78 1 -5 -13 22.03 1.04 5 1 -13 24.33 0.77 -1 5 -14 0.83 0.25 5 1 -14 0.97 0.28 -1 5 -15 23.46 0.69 5 1 -15 25.41 0.75 -1 5 -16 6.37 0.37 5 1 -16 7.37 0.44 5 1 -17 4.26 0.34 5 1 -18 9.75 0.42 5 1 -19 3.27 0.25 5 1 -20 2.3 0.18 -2 5 -10 79.78 1.35 2 -5 -10 108.45 2.13 5 2 -10 93.46 1.43 -2 5 -11 19.52 0.73 2 -5 -11 24.46 1.19 5 2 -11 21.44 0.72 -2 5 -12 1.83 0.33 2 -5 -12 2.89 0.62 5 2 -12 2.51 0.34 2 -5 -13 2.61 0.52 5 2 -13 2.53 0.33 2 -5 -14 1.4 0.43 5 2 -14 1.73 0.32 2 -5 -15 3.24 0.45 5 2 -15 3.01 0.33 2 -5 -16 2.3 0.38 5 2 -16 2.47 0.31 2 -5 -17 0.74 0.3 5 2 -17 0.92 0.2 5 2 -18 2.33 0.23 5 2 -19 0.27 0.12 5 2 -20 0.15 0.09 3 -5 -9 63.73 1.69 5 3 -9 46.37 1.03 3 -5 -10 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178.95 2.84 6 -4 3 152.99 3 6 -4 -4 107.33 2.17 6 -4 4 102.97 2.66 6 -4 -5 65.74 1.7 6 -4 5 69.83 2.42 6 -4 -6 68.73 1.84 6 -4 6 76.43 2.6 6 -3 0 1.77 0.49 6 -3 -1 18.18 0.98 6 -3 1 17.57 0.98 6 -3 -2 58.22 1.67 6 -3 2 50.07 1.6 6 -3 -3 4.05 0.58 6 -3 3 3.87 0.65 6 -3 -4 9.6 0.75 6 -3 4 10.32 0.97 6 -3 -5 9.42 0.76 6 -3 5 8.7 1 6 -3 -6 2.87 0.58 6 -3 6 3.46 0.85 6 -3 -7 5.67 0.72 6 -3 7 5.12 0.91 -3 -6 8 4.7 0.64 6 -3 -8 3.99 0.68 6 -3 8 4.73 0.95 6 -2 0 247.74 3.11 6 -2 -1 181.83 2.82 6 -2 1 170.93 2.56 6 -2 -2 254.34 3.14 6 -2 2 250.06 3.27 6 -2 -3 256.96 3.02 6 -2 3 244.46 3.43 6 -2 -4 138.02 2.2 6 -2 4 116.4 2.42 6 -2 -5 84.71 1.8 6 -2 5 69.11 2.02 -2 -6 6 140.94 2.06 6 -2 -6 135.24 2.28 6 -2 6 124.67 2.94 -2 -6 7 115.64 1.98 6 -2 -7 114.94 2.19 6 -2 7 119.29 3.04 -2 -6 8 93.9 1.87 6 -2 -8 93.47 2.01 6 -2 8 83.61 2.58 -2 -6 9 189.43 2.82 6 -2 -9 177.79 2.71 6 -2 9 164.21 3.65 6 -1 0 0.96 0.46 6 -1 -1 4.43 0.58 6 -1 1 4.19 0.58 6 -1 -2 12.17 0.71 6 -1 2 13.82 0.81 6 -1 -3 20.06 0.89 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2.13 0.31 3 2 -19 1.52 0.28 -3 3 -12 0.86 0.41 3 3 -12 0.29 0.26 -3 3 -13 0.22 0.44 3 3 -13 0.88 0.31 3 3 -14 33.26 1 3 3 -15 2.56 0.4 3 3 -16 8.32 0.54 3 3 -17 9.94 0.56 3 3 -18 5.2 0.4 3 3 -19 14.52 0.54 3 3 -20 3.82 0.32 -4 3 -11 12.6 1.08 3 4 -11 15.47 0.74 -4 3 -12 23.59 1.32 3 4 -12 25.63 0.91 3 4 -13 13.7 0.72 3 4 -14 4.26 0.47 3 4 -15 2.51 0.37 3 4 -16 0.61 0.27 3 4 -17 1.2 0.28 3 4 -18 0.32 0.22 3 4 -19 3.18 0.34 3 4 -20 1.28 0.22 2 4 -11 92 1.56 2 4 -12 117.91 1.81 2 4 -13 50.61 1.22 2 4 -14 49.5 1.23 2 4 -15 41.52 1.08 2 4 -16 25.36 0.83 2 4 -17 6.42 0.47 2 4 -18 7.17 0.48 2 4 -19 6.2 0.4 2 4 -20 3.39 0.31 1 4 -12 48.79 1.2 1 4 -13 5.03 0.5 4 -1 -13 4.94 0.58 1 4 -14 17.97 0.75 4 -1 -14 16.02 0.74 1 4 -15 3.52 0.43 4 -1 -15 3.03 0.4 1 4 -16 10.23 0.61 1 4 -17 3.07 0.41 1 4 -18 0.56 0.26 1 4 -19 0.05 0.22 1 4 -20 0.19 0.21 0 4 -12 141.08 2 4 0 -12 153.32 2.07 0 4 -13 168.67 2.2 4 0 -13 174.43 2.12 0 4 -14 64.69 1.41 4 0 -14 62.06 1.3 0 4 -15 22.76 0.89 4 0 -15 20.96 0.79 0 4 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