############################################################################## # # # This CIF contains the data in a paper accepted for publication in # # Acta Crystallographica Section A. It conforms to the requirements of # # Notes for Authors for Acta Crystallographica Section A, and has been # # peer reviewed under the auspices of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary is obtainable from # # ftp://ftp.iucr.org/pub/cif_core.dic. # # # # Software is freely available for graphical display of the structure(s) # # in this CIF. For information consult the CIF software page # # http://www.iucr.org/resources/cif/software. # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_carbamazepine_single _audit_creation_method 'SHELXL-2014/8' _database_code_depnum_ccdc_archive 'CCDC 1438802' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C2.50 H2 N0.33 O0.17' _chemical_formula_weight 39.38 _chemical_melting_point ? _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. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' 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' _cell_length_a 7.578(12) _cell_length_b 11.176(2) _cell_length_c 13.991(13) _cell_angle_alpha 90 _cell_angle_beta 93.08(6) _cell_angle_gamma 90 _cell_volume 1183(2) _cell_formula_units_Z 24 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293(2) _exptl_crystal_description 'nanocrystal' _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.326 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_measurement_device_type ; Philips EM30 LaB6 Electron Microscope with Timepix Detector ; _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2202 _diffrn_reflns_av_R_equivalents 0.0837 _diffrn_reflns_theta_min 0.082 _diffrn_reflns_theta_max 0.894 _diffrn_reflns_theta_full 0.862 _diffrn_measured_fraction_theta_max 0.447 _diffrn_measured_fraction_theta_full 0.451 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _refine_special_details ? _reflns_number_total 1071 _reflns_number_gt 754 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.2803 _refine_ls_R_factor_gt 0.2545 _refine_ls_wR_factor_gt 0.5435 _refine_ls_wR_factor_ref 0.5564 _refine_ls_goodness_of_fit_ref 2.113 _refine_ls_restrained_S_all 1.983 _refine_ls_number_reflns 1071 _refine_ls_number_parameters 163 _refine_ls_number_restraints 144 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.722 _refine_diff_density_min -0.554 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/8 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.343(4) 0.6879(11) 0.5044(14) 0.060(4) Uani d 1 . . O O1 -0.005(3) 0.8773(10) 0.4105(11) 0.076(5) Uani d 1 . . N N1 0.212(3) 0.7343(9) 0.4393(12) 0.061(4) Uani d 1 . . C C2 0.303(4) 0.6371(14) 0.5884(15) 0.069(5) Uani d 1 . . H H2 0.1862 0.6259 0.6041 0.083 Uiso calc 1 . . N N2 0.182(3) 0.8996(10) 0.5404(13) 0.070(5) Uani d 1 . . H H2A 0.1307 0.9638 0.5587 0.084 Uiso calc 1 . . H H2B 0.2716 0.8716 0.5732 0.084 Uiso calc 1 . . C C3 0.451(4) 0.6006(12) 0.6533(17) 0.067(5) Uani d 1 . . H H3 0.4305 0.5683 0.7130 0.080 Uiso calc 1 . . C C4 0.616(4) 0.6141(12) 0.6262(16) 0.070(5) Uani d 1 . . H H4 0.7081 0.5897 0.6682 0.084 Uiso calc 1 . . C C5 0.657(4) 0.6621(12) 0.5397(16) 0.068(4) Uani d 1 . . H H5 0.7751 0.6714 0.5260 0.082 Uiso calc 1 . . C C7 0.561(4) 0.7502(14) 0.3735(17) 0.070(5) Uani d 1 . . H H7 0.6552 0.8030 0.3706 0.084 Uiso calc 1 . . C C6 0.527(4) 0.6966(10) 0.4731(15) 0.061(4) Uani d 1 . . C C8 0.475(4) 0.7298(12) 0.2971(16) 0.062(4) Uani d 1 . . H H8 0.5273 0.7535 0.2417 0.074 Uiso calc 1 . . C C9 0.302(4) 0.6738(12) 0.2832(14) 0.060(4) Uani d 1 . . C C10 0.257(4) 0.6102(13) 0.1939(15) 0.067(5) Uani d 1 . . H H10 0.3389 0.6090 0.1469 0.081 Uiso calc 1 . . C C11 0.100(5) 0.5528(14) 0.1761(16) 0.072(5) Uani d 1 . . H H11 0.0749 0.5136 0.1183 0.086 Uiso calc 1 . . C C12 -0.016(4) 0.5547(13) 0.2440(15) 0.069(5) Uani d 1 . . H H12 -0.1196 0.5120 0.2311 0.083 Uiso calc 1 . . C C13 -0.001(4) 0.6136(12) 0.3337(15) 0.067(5) Uani d 1 . . H H13 -0.0901 0.6146 0.3767 0.080 Uiso calc 1 . . C C14 0.174(3) 0.6738(9) 0.3520(13) 0.054(4) Uani d 1 . . C C15 0.120(4) 0.8421(10) 0.4587(14) 0.053(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.091(9) 0.031(5) 0.060(7) 0.008(5) 0.016(6) 0.001(4) O1 0.106(12) 0.056(6) 0.066(8) 0.024(6) 0.015(7) -0.016(5) N1 0.095(9) 0.034(4) 0.055(6) 0.019(5) 0.017(5) -0.011(4) C2 0.095(13) 0.051(7) 0.061(8) 0.000(6) 0.013(7) 0.011(6) N2 0.109(15) 0.034(5) 0.069(8) 0.023(6) 0.015(8) -0.015(5) C3 0.101(13) 0.036(6) 0.064(9) 0.002(6) 0.008(7) -0.007(5) C4 0.100(13) 0.036(6) 0.074(9) 0.003(6) 0.010(7) -0.005(5) C5 0.095(11) 0.040(6) 0.070(8) 0.012(6) 0.014(7) -0.006(5) C7 0.102(13) 0.050(7) 0.061(7) -0.002(7) 0.017(7) -0.002(5) C6 0.091(9) 0.027(5) 0.066(7) 0.008(5) 0.018(6) -0.001(4) C8 0.091(12) 0.044(6) 0.052(7) 0.002(5) 0.025(7) -0.001(5) C9 0.092(11) 0.035(5) 0.056(7) 0.009(5) 0.023(6) -0.011(5) C10 0.101(13) 0.047(7) 0.055(8) 0.009(6) 0.021(7) -0.013(5) C11 0.103(14) 0.051(7) 0.062(9) 0.010(6) 0.020(8) -0.021(6) C12 0.105(13) 0.042(6) 0.064(8) 0.007(6) 0.019(8) -0.020(5) C13 0.096(12) 0.047(6) 0.060(8) 0.002(6) 0.026(7) -0.020(6) C14 0.092(10) 0.022(4) 0.050(6) 0.015(4) 0.020(5) -0.002(4) C15 0.087(11) 0.022(4) 0.053(7) 0.010(5) 0.029(7) -0.005(4) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.36(2) ? C1 N1 . 1.41(4) ? C1 C6 . 1.49(3) ? O1 C15 . 1.20(3) ? N1 C14 . 1.41(3) ? N1 C15 . 1.427(18) ? C2 C3 . 1.46(4) ? C2 H2 . 0.9300 ? N2 C15 . 1.37(3) ? N2 H2A . 0.8600 ? N2 H2B . 0.8600 ? C3 C4 . 1.33(3) ? C3 H3 . 0.9300 ? C4 C5 . 1.38(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.37(4) ? C5 H5 . 0.9300 ? C7 C8 . 1.24(4) ? C7 C6 . 1.55(3) ? C7 H7 . 0.9300 ? C8 C9 . 1.45(4) ? C8 H8 . 0.9300 ? C9 C14 . 1.41(2) ? C9 C10 . 1.46(3) ? C10 C11 . 1.36(5) ? C10 H10 . 0.9300 ? C11 C12 . 1.33(3) ? C11 H11 . 0.9300 ? C12 C13 . 1.42(3) ? C12 H12 . 0.9300 ? C13 C14 . 1.49(4) ? C13 H13 . 0.9300 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 N1 . . 122(2) ? C2 C1 C6 . . 123(2) ? N1 C1 C6 . . 115.2(16) ? C1 N1 C14 . . 119.2(13) ? C1 N1 C15 . . 121.6(17) ? C14 N1 C15 . . 119.2(19) ? C1 C2 C3 . . 117(3) ? C1 C2 H2 . . 121.5 ? C3 C2 H2 . . 121.5 ? C15 N2 H2A . . 120.0 ? C15 N2 H2B . . 120.0 ? H2A N2 H2B . . 120.0 ? C4 C3 C2 . . 119(2) ? C4 C3 H3 . . 120.3 ? C2 C3 H3 . . 120.3 ? C3 C4 C5 . . 124(3) ? C3 C4 H4 . . 118.1 ? C5 C4 H4 . . 118.1 ? C6 C5 C4 . . 121(3) ? C6 C5 H5 . . 119.4 ? C4 C5 H5 . . 119.4 ? C8 C7 C6 . . 127(2) ? C8 C7 H7 . . 116.6 ? C6 C7 H7 . . 116.6 ? C5 C6 C1 . . 115.6(18) ? C5 C6 C7 . . 125(2) ? C1 C6 C7 . . 119(2) ? C7 C8 C9 . . 128.4(18) ? C7 C8 H8 . . 115.8 ? C9 C8 H8 . . 115.8 ? C14 C9 C8 . . 124(2) ? C14 C9 C10 . . 116(2) ? C8 C9 C10 . . 119.6(18) ? C11 C10 C9 . . 123(2) ? C11 C10 H10 . . 118.3 ? C9 C10 H10 . . 118.3 ? C12 C11 C10 . . 118(2) ? C12 C11 H11 . . 121.1 ? C10 C11 H11 . . 121.1 ? C11 C12 C13 . . 128(3) ? C11 C12 H12 . . 116.0 ? C13 C12 H12 . . 116.0 ? C12 C13 C14 . . 112.9(18) ? C12 C13 H13 . . 123.5 ? C14 C13 H13 . . 123.5 ? C9 C14 N1 . . 118(2) ? C9 C14 C13 . . 121.5(18) ? N1 C14 C13 . . 120.3(15) ? O1 C15 N2 . . 122.7(14) ? O1 C15 N1 . . 123.4(19) ? N2 C15 N1 . . 114(2) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2A O1 3_576 0.86 2.07 2.930(16) 174.6 _shelx_hkl_file ; 0 1 1 855.55 89.06 0 -1 -1 897.15 93.32 0 1 2 1613.62 165.52 0 -1 -2 1357.21 139.67 0 1 3 1182.12 122.84 0 2 0 4693.73 478.37 0 -2 0 5876.47 598.82 0 2 1 3703.45 377.79 0 -2 -1 2941.03 300.59 0 2 2 5994.44 610.93 0 -2 -2 5320.79 542.33 0 2 3 8695.19 884.73 0 -2 -3 6910.21 703.44 0 2 4 627.07 67.46 0 -2 -4 906.77 95.27 0 2 5 123.55 22.42 0 -2 -5 99.24 21.82 0 2 6 139.95 26.42 0 -2 -6 137.99 29.72 0 3 1 9390.55 955.82 0 -3 -1 8474.78 863.00 0 3 2 9660.63 983.13 0 -3 -2 8096.06 824.51 0 3 3 2749.18 281.81 0 -3 -3 2508.91 257.37 0 3 4 401.39 46.91 0 -3 -4 518.11 57.99 0 3 5 1357.52 140.75 0 -3 -5 1426.74 147.99 0 3 6 817.37 86.95 0 -3 -6 866.72 92.26 0 3 7 554.44 61.50 0 -3 -7 549.16 61.28 0 3 8 198.61 29.76 0 -3 -8 140.16 27.27 0 3 9 116.91 25.69 0 -3 -9 146.40 29.40 0 4 0 8207.81 835.99 0 -4 0 8521.35 867.96 0 4 2 1031.88 108.50 0 -4 -2 1126.25 118.12 0 4 3 176.76 29.67 0 -4 -3 139.11 27.21 0 4 4 1093.03 115.30 0 -4 -4 1547.81 161.02 0 4 5 1279.91 133.61 0 -4 -5 1305.98 136.56 0 4 6 1239.56 129.76 0 -4 -6 1789.95 185.36 0 4 7 147.52 26.84 0 -4 -7 147.02 27.84 0 4 8 242.30 34.24 0 -4 -8 195.54 31.04 0 4 9 -3.14 21.36 0 -4 -9 16.03 22.33 0 4 10 30.91 23.01 0 -4 -10 21.04 23.32 0 5 1 3557.55 364.44 0 -5 -1 3613.42 370.03 0 5 2 459.43 53.67 0 -5 -2 397.04 48.74 0 5 3 1948.27 201.16 0 -5 -3 1972.79 203.86 0 5 4 1897.98 196.13 0 -5 -4 1753.63 181.82 0 5 5 2875.53 295.44 0 -5 -5 2608.87 268.71 0 5 6 118.43 26.74 0 -5 -6 147.86 29.72 0 5 7 445.47 52.93 0 -5 -7 411.63 50.57 0 5 9 196.50 32.60 0 -5 -9 204.51 33.62 0 5 10 93.78 26.73 0 -5 -10 40.14 25.26 0 5 11 23.81 23.93 0 -5 -11 5.02 24.60 0 5 12 2.21 23.17 0 -5 -12 61.50 23.96 0 6 0 3706.55 379.97 0 -6 0 3607.21 369.72 0 6 1 2819.34 289.88 0 -6 -1 3110.52 319.75 0 6 2 1131.84 119.95 0 -6 -2 1399.11 146.78 0 6 3 1441.34 150.44 0 -6 -3 1235.52 130.32 0 6 5 554.44 62.80 0 -6 -5 437.09 53.74 0 6 7 241.67 37.19 0 -6 -7 332.16 44.24 0 6 8 49.89 26.44 0 -6 -8 59.73 26.30 0 6 10 56.37 25.92 0 -6 -10 33.34 25.46 0 6 11 33.87 24.72 0 -6 -11 16.32 24.28 0 6 12 43.12 23.92 0 -6 -12 3.12 23.10 0 6 13 4.50 22.62 0 -6 -13 54.14 23.80 0 7 1 409.15 50.69 0 -7 -1 465.64 56.37 0 7 2 80.87 25.43 0 -7 -2 130.69 29.84 0 7 3 395.49 49.14 0 -7 -3 443.61 54.23 0 7 4 230.62 36.54 0 -7 -4 187.75 34.18 0 7 5 112.47 26.50 0 -7 -5 90.93 29.12 0 7 6 88.72 26.80 0 -7 -6 149.42 32.41 0 7 7 219.04 37.50 0 -7 -7 287.89 43.15 0 7 8 309.22 44.48 0 -7 -8 292.64 42.44 0 7 9 61.81 28.46 0 -7 -9 91.45 28.53 0 7 10 243.69 38.87 0 -7 -10 273.61 40.08 0 7 11 47.50 25.18 0 -7 -11 33.09 25.29 0 7 12 63.76 24.81 0 -7 -12 118.12 27.54 0 7 13 -0.69 23.44 0 -7 -13 24.67 22.74 0 7 14 28.17 22.95 0 -7 -14 12.84 21.80 0 7 15 12.48 25.02 0 -7 -15 45.35 25.09 0 8 0 299.94 41.41 0 -8 0 357.92 47.06 0 8 1 27.61 23.99 0 -8 -1 5.89 25.87 0 8 2 60.60 26.20 0 -8 -2 68.11 28.04 0 8 3 667.11 75.09 0 -8 -3 825.75 91.39 0 8 4 2376.35 245.96 0 -8 -4 2061.58 214.60 0 8 5 1069.43 115.70 0 -8 -5 947.44 104.03 0 8 6 764.28 85.34 0 -8 -6 573.05 68.23 0 8 8 663.70 75.87 0 -8 -8 437.71 55.35 0 8 9 -4.10 26.73 0 -8 -9 13.63 26.18 0 8 10 59.54 27.05 0 -8 -10 90.80 27.19 0 8 11 98.87 28.56 0 -8 -11 104.96 27.31 0 8 12 13.60 24.48 0 -8 -12 18.74 23.53 0 8 13 8.53 23.16 0 -8 -13 19.26 22.47 0 8 14 24.55 23.60 0 -8 -14 29.87 24.06 0 9 1 3.70 25.17 0 -9 -1 -5.37 26.79 0 9 2 45.17 26.63 0 -9 -2 89.03 29.63 0 9 3 98.50 28.67 0 -9 -3 116.66 31.94 0 9 4 -11.93 26.02 0 -9 -4 4.54 28.51 0 9 5 28.52 29.08 0 -9 -5 18.50 28.68 0 9 6 40.85 30.25 0 -9 -6 115.61 33.06 0 9 7 73.32 29.77 0 -9 -7 75.47 29.96 0 9 8 179.61 31.32 0 -9 -8 171.29 34.40 0 9 10 82.70 26.91 0 -9 -10 -3.35 24.22 0 9 11 13.92 25.10 0 -9 -11 55.13 24.89 0 9 12 11.83 25.32 0 -9 -12 20.52 23.08 0 9 13 87.73 27.76 0 -9 -13 88.81 27.30 0 10 0 55.94 26.44 0 -10 0 59.88 28.34 0 10 1 28.71 25.16 0 -10 -1 24.41 27.49 0 10 -1 113.03 29.17 0 10 2 97.23 28.59 0 -10 -2 118.74 31.82 0 10 3 28.58 25.24 0 -10 -3 8.31 27.62 0 10 4 11.07 25.01 0 -10 -4 -3.83 26.34 0 10 5 269.42 39.27 0 -10 -5 300.65 43.62 0 10 6 286.34 42.37 0 -10 -6 276.90 42.90 0 10 7 228.67 38.09 0 -10 -7 308.13 45.20 0 10 8 53.77 27.17 0 -10 -8 39.24 27.75 0 10 12 10.64 26.77 0 -10 -12 31.66 27.41 0 11 1 39.98 24.39 0 -11 -1 47.99 27.05 0 11 -1 78.91 26.05 0 -11 1 53.80 25.65 0 11 2 766.76 85.68 0 -11 -2 570.88 67.89 0 11 3 36.26 25.19 0 -11 -3 41.32 27.34 0 11 4 293.26 41.54 0 -11 -4 183.53 34.15 0 11 5 104.77 27.21 0 -11 -5 99.59 29.27 0 11 6 39.64 24.26 0 -11 -6 -8.03 27.01 0 11 7 501.97 60.75 0 -11 -7 664.94 77.45 0 11 8 58.42 26.97 0 -11 -8 -7.19 27.82 0 11 9 -0.22 25.31 0 -11 -9 15.13 26.74 0 11 10 36.13 26.06 0 -11 -10 9.06 26.10 0 12 0 27.66 23.27 0 -12 0 47.96 25.87 0 12 1 27.30 23.43 0 -12 -1 71.90 26.87 0 12 -1 82.30 24.76 0 -12 1 135.26 29.39 0 12 2 2.45 24.50 0 -12 -2 -1.49 25.69 0 12 3 5.96 23.15 0 -12 -3 -35.98 25.29 0 12 4 42.53 24.87 0 -12 -4 41.91 26.46 0 12 5 48.61 25.33 0 -12 -5 57.86 26.61 0 12 6 23.87 23.95 0 -12 -6 91.27 28.43 0 12 7 70.00 27.74 0 -12 -7 49.33 29.09 0 12 8 10.08 25.49 0 -12 -8 7.18 28.27 0 13 1 70.62 25.05 0 -13 -1 74.60 26.73 0 13 -1 68.14 23.54 0 -13 1 94.68 26.59 0 13 2 52.37 24.96 0 -13 -2 24.41 25.32 0 13 3 40.36 24.45 0 -13 -3 28.92 25.41 0 13 4 36.72 23.88 0 -13 -4 61.90 26.67 0 13 5 64.79 25.30 0 -13 -5 36.17 26.65 0 -13 -6 85.34 30.41 -1 1 6 198.71 24.65 1 -1 -6 221.81 26.60 -1 1 4 531.46 56.06 1 -1 -4 733.86 76.18 1 1 -3 4066.66 414.12 -1 -1 3 5302.17 539.84 1 -2 -10 232.73 29.99 -1 2 9 895.59 93.35 1 -2 -9 857.11 89.84 -1 2 8 760.86 79.63 1 -2 -8 752.49 79.00 -1 2 7 434.61 47.93 1 -2 -7 341.48 39.08 -1 2 6 447.34 49.17 1 -2 -6 387.42 43.34 -1 2 5 3905.23 397.97 1 -2 -5 4010.77 408.84 -1 2 4 5084.87 518.11 1 -2 -4 4833.42 492.34 1 2 -3 1366.20 140.54 -1 -2 3 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-5 -10 -7 47.00 27.15 5 11 -5 65.72 22.53 -5 -11 5 40.64 24.51 5 11 -4 73.88 22.70 -5 -11 4 74.26 24.71 5 11 -3 54.23 24.02 -5 -11 3 45.76 26.18 5 11 -2 89.78 25.84 -5 -11 2 41.47 26.18 5 11 -1 17.42 22.32 -5 -11 1 16.88 25.80 5 11 0 -9.06 22.39 -5 -11 0 32.91 26.10 5 11 1 8.26 22.87 -5 -11 -1 2.17 24.61 5 11 2 39.36 23.98 -5 -11 -2 41.16 25.46 5 11 3 41.26 24.22 -5 -11 -3 -11.87 24.61 5 11 4 28.14 25.85 -5 -11 -4 59.94 27.54 6 4 -12 0.14 12.38 6 5 -12 6.50 11.52 -6 -5 12 17.68 17.93 6 5 -11 12.83 12.15 -6 -5 11 13.86 17.37 6 5 -10 45.63 14.85 -6 -5 10 -12.33 17.56 6 5 -9 -0.15 16.18 -6 -5 9 46.41 16.43 6 6 -11 -3.80 13.31 -6 -6 11 6.58 19.62 6 6 -9 20.49 16.02 -6 -6 9 27.83 15.65 6 6 -8 28.05 16.83 -6 -6 8 17.17 19.40 6 6 -7 6.22 17.96 -6 -6 7 -4.99 20.58 6 6 -6 47.34 21.84 -6 -6 6 0.89 20.13 6 7 -9 18.10 16.30 -6 -7 9 34.18 21.60 6 7 -8 54.45 19.18 -6 -7 8 48.58 21.46 6 7 -7 15.27 18.69 -6 -7 7 39.74 20.83 6 7 -4 26.02 20.45 -6 -7 4 23.23 23.14 6 7 -3 52.37 23.70 -6 -7 3 -32.72 23.41 6 8 -9 61.74 19.25 -6 -8 9 -3.24 22.51 6 8 -8 17.49 18.85 -6 -8 8 12.73 20.51 6 8 -7 70.16 20.30 -6 -8 7 39.92 22.36 6 8 -5 8.57 20.34 -6 -8 5 51.56 22.18 6 8 -4 45.17 20.91 -6 -8 4 58.24 22.58 6 8 -3 37.41 20.94 -6 -8 3 42.25 23.27 6 8 -2 73.51 21.98 -6 -8 2 45.01 23.92 6 8 -1 11.72 22.58 -6 -8 1 8.27 26.27 6 8 0 23.34 24.88 -6 -8 0 3.57 27.73 6 9 -6 22.25 19.95 -6 -9 6 -0.32 21.18 6 9 -5 4.54 19.60 -6 -9 5 26.52 21.39 6 9 -4 35.30 20.37 -6 -9 4 76.34 23.20 6 9 -3 18.94 20.15 -6 -9 3 12.23 21.80 6 9 -2 70.78 24.24 -6 -9 2 86.52 25.31 6 9 -1 203.80 33.46 -6 -9 1 169.18 33.71 6 9 0 32.94 24.29 -6 -9 0 41.82 26.22 6 9 1 -6.48 22.72 -6 -9 -1 15.03 25.00 6 9 2 4.08 23.16 -6 -9 -2 3.29 25.03 6 9 3 31.32 25.24 -6 -9 -3 -5.41 26.04 6 10 -5 22.63 21.78 -6 -10 5 -1.54 25.03 6 10 -4 17.92 20.18 -6 -10 4 -11.71 22.50 6 10 -3 9.39 19.56 -6 -10 3 29.62 22.11 6 10 -2 73.45 24.52 -6 -10 2 33.68 25.35 6 10 -1 5.87 22.41 -6 -10 1 23.66 25.66 6 10 0 14.27 21.98 -6 -10 0 19.76 25.70 6 10 1 35.61 23.57 -6 -10 -1 72.92 26.16 6 10 2 22.60 24.29 -6 -10 -2 51.87 25.56 6 10 3 78.94 25.84 -6 -10 -3 58.89 27.38 6 10 4 45.60 26.70 -6 -10 -4 21.09 27.13 7 7 -8 -4.41 19.33 -7 -7 8 5.65 23.70 7 7 -7 8.88 20.33 -7 -7 7 -20.03 20.05 7 8 -5 -8.29 20.13 -7 -8 5 -2.84 21.74 7 8 -4 51.35 21.88 -7 -8 4 -14.10 21.29 7 9 -2 10.55 22.36 -7 -9 2 -24.72 23.28 7 9 -1 -4.48 23.80 -7 -9 1 2.83 26.88 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27983 _shelx_res_file ; carbamazepine_single.res created by SHELXL-2014/8 TITL cbz_a005_basel_a.res in P2(1)/n REM Old TITL cbz_a005_absel in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.352, Rweak 0.296, Alpha 0.281, Orientation as input REM Formula found by SHELXT: C14 N3 O CELL 0.02508 7.5780 11.1760 13.9910 90.000 93.077 90.000 ZERR 24.000 0.0120 0.0023 0.0130 0.000 0.060 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 0.86500 = 51.65125 0.21560 0.00330 0.00160 11.500 0.68000 12.01000 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 = 57.79977 0.00304 0.00000 0.00000 0.624 0.35000 1.00800 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 1.16630 = 0.58260 -11.52901 0.00610 0.00330 19.600 0.68000 14.01000 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 = 32.90894 0.25080 0.01060 0.00600 32.500 0.68000 16.00000 UNIT 60 48 8 4 L.S. 100 BOND $H LIST 6 FMAP 2 EQIV $1 -x, -y+2, -z+1 HTAB N2 O1_$1 ACTA RIGU PLAN 20 WGHT 0.200000 FVAR 1.58832 C1 1 0.343128 0.687905 0.504365 11.00000 0.09134 0.03094 = 0.06011 0.00116 0.01592 0.00764 O1 4 -0.004744 0.877269 0.410493 11.00000 0.10620 0.05608 = 0.06620 -0.01629 0.01543 0.02393 N1 3 0.212117 0.734274 0.439282 11.00000 0.09547 0.03417 = 0.05549 -0.01104 0.01699 0.01853 C2 1 0.302765 0.637089 0.588402 11.00000 0.09546 0.05091 = 0.06094 0.01109 0.01313 -0.00036 AFIX 43 H2 2 0.186216 0.625883 0.604113 11.00000 -1.20000 AFIX 0 N2 3 0.181690 0.899641 0.540375 11.00000 0.10877 0.03381 = 0.06871 -0.01528 0.01542 0.02274 AFIX 93 H2A 2 0.130703 0.963769 0.558740 11.00000 -1.20000 H2B 2 0.271575 0.871583 0.573198 11.00000 -1.20000 AFIX 0 C3 1 0.451101 0.600629 0.653344 11.00000 0.10130 0.03565 = 0.06443 -0.00712 0.00794 0.00245 AFIX 43 H3 2 0.430514 0.568342 0.712989 11.00000 -1.20000 AFIX 0 C4 1 0.615772 0.614129 0.626210 11.00000 0.10030 0.03572 = 0.07355 -0.00494 0.01007 0.00347 AFIX 43 H4 2 0.708098 0.589695 0.668188 11.00000 -1.20000 AFIX 0 C5 1 0.657112 0.662144 0.539652 11.00000 0.09529 0.03996 = 0.06980 -0.00647 0.01448 0.01232 AFIX 43 H5 2 0.775087 0.671401 0.525982 11.00000 -1.20000 AFIX 0 C7 1 0.560808 0.750157 0.373510 11.00000 0.10163 0.04991 = 0.06050 -0.00227 0.01690 -0.00200 AFIX 43 H7 2 0.655195 0.802977 0.370585 11.00000 -1.20000 AFIX 0 C6 1 0.527247 0.696633 0.473101 11.00000 0.09086 0.02742 = 0.06612 -0.00109 0.01836 0.00805 C8 1 0.474576 0.729779 0.297101 11.00000 0.09090 0.04382 = 0.05206 -0.00082 0.02496 0.00177 AFIX 43 H8 2 0.527312 0.753532 0.241670 11.00000 -1.20000 AFIX 0 C9 1 0.302494 0.673797 0.283215 11.00000 0.09225 0.03471 = 0.05607 -0.01081 0.02259 0.00941 C10 1 0.256755 0.610249 0.193905 11.00000 0.10069 0.04727 = 0.05520 -0.01257 0.02064 0.00934 AFIX 43 H10 2 0.338947 0.609012 0.146885 11.00000 -1.20000 AFIX 0 C11 1 0.100041 0.552835 0.176107 11.00000 0.10309 0.05119 = 0.06225 -0.02124 0.02016 0.01018 AFIX 43 H11 2 0.074919 0.513643 0.118336 11.00000 -1.20000 AFIX 0 C12 1 -0.015733 0.554677 0.244006 11.00000 0.10455 0.04159 = 0.06368 -0.01994 0.01944 0.00708 AFIX 43 H12 2 -0.119622 0.511991 0.231056 11.00000 -1.20000 AFIX 0 C13 1 -0.000748 0.613566 0.333734 11.00000 0.09567 0.04668 = 0.05967 -0.02032 0.02572 0.00218 AFIX 43 H13 2 -0.090149 0.614579 0.376740 11.00000 -1.20000 AFIX 0 C14 1 0.173561 0.673811 0.352008 11.00000 0.09181 0.02155 = 0.05039 -0.00243 0.02041 0.01505 C15 1 0.119633 0.842100 0.458715 11.00000 0.08743 0.02202 = 0.05291 -0.00527 0.02901 0.01034 HKLF 4 REM cbz_a005_basel_a.res in P2(1)/n REM R1 = 0.2545 for 754 Fo > 4sig(Fo) and 0.2803 for all 1071 data REM 163 parameters refined using 144 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.722, deepest hole -0.554, 1-sigma level 0.181 Q1 1 0.5588 0.5616 0.4407 11.00000 0.05 0.72 Q2 1 0.4169 0.5554 0.3545 11.00000 0.05 0.66 Q3 1 0.1752 1.0073 0.5778 11.00000 0.05 0.50 Q4 1 0.2474 0.5032 0.5002 11.00000 0.05 0.49 Q5 1 0.4330 0.7741 0.6591 11.00000 0.05 0.48 Q6 1 0.4939 0.7655 0.6777 11.00000 0.05 0.47 Q7 1 0.0935 0.4385 0.2574 11.00000 0.05 0.46 Q8 1 0.0196 0.4192 0.2458 11.00000 0.05 0.44 Q9 1 0.0247 0.7218 0.2157 11.00000 0.05 0.44 Q10 1 0.5695 0.8070 0.5663 11.00000 0.05 0.42 Q11 1 0.4392 0.8829 0.2940 11.00000 0.05 0.41 Q12 1 0.2951 0.5391 0.4572 11.00000 0.05 0.40 Q13 1 0.8081 0.5243 0.6986 11.00000 0.05 0.39 Q14 1 0.1236 0.9522 0.3580 11.00000 0.05 0.37 Q15 1 0.0381 0.5440 0.6535 11.00000 0.05 0.37 Q16 1 0.1801 0.6401 0.6274 11.00000 0.05 0.36 Q17 1 0.5947 0.7695 0.6269 11.00000 0.05 0.36 Q18 1 -0.0928 0.4382 0.1590 11.00000 0.05 0.35 Q19 1 0.0156 0.9963 0.6263 11.00000 0.05 0.35 Q20 1 0.0554 0.5841 0.6176 11.00000 0.05 0.34 ; _shelx_res_checksum 65797 data_nicotinic_acid_single _audit_creation_method 'SHELXL-2014/8' _database_code_depnum_ccdc_archive 'CCDC 1438803' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C H0.83 N0.17 O0.33' _chemical_formula_weight 20.52 _chemical_melting_point ? _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. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.303(11) _cell_length_b 11.693(2) _cell_length_c 7.33(3) _cell_angle_alpha 90 _cell_angle_beta 113.68(14) _cell_angle_gamma 90 _cell_volume 573(2) _cell_formula_units_Z 24 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293(2) _exptl_crystal_description nanocrystal _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.426 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 256 _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_measurement_device_type ; Philips EM30 LaB6 Electron Microscope with Timepix Detector ; _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 953 _diffrn_reflns_av_R_equivalents 0.0707 _diffrn_reflns_theta_min 0.123 _diffrn_reflns_theta_max 0.952 _diffrn_reflns_theta_full 0.862 _diffrn_measured_fraction_theta_max 0.360 _diffrn_measured_fraction_theta_full 0.353 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _refine_special_details ? _reflns_number_total 503 _reflns_number_gt 302 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.3459 _refine_ls_R_factor_gt 0.3026 _refine_ls_wR_factor_gt 0.6088 _refine_ls_wR_factor_ref 0.6385 _refine_ls_goodness_of_fit_ref 2.270 _refine_ls_restrained_S_all 2.270 _refine_ls_number_reflns 503 _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.828 _refine_ls_shift/su_mean 0.103 _refine_diff_density_max 0.606 _refine_diff_density_min -0.606 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/8 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N1 0.736(4) 0.8896(10) 0.708(2) 0.048(4) Uiso d 1 . . C C1 0.848(5) 0.7925(11) 0.720(2) 0.048(4) Uiso d 1 . . H H1 0.9828 0.7978 0.7459 0.058 Uiso calc 1 . . O O1 0.802(5) 0.4854(12) 0.697(2) 0.084(5) Uiso d 1 . . C C2 0.751(5) 0.6824(11) 0.692(2) 0.048(4) Uiso d 1 . . O O2 1.055(5) 0.5870(11) 0.746(2) 0.071(5) Uiso d 1 . . H H2 1.115(16) 0.529(17) 0.80(3) 0.106 Uiso calc 1 . . C C3 0.547(5) 0.6760(12) 0.652(2) 0.046(4) Uiso d 1 . . H H3 0.4826 0.6056 0.6339 0.055 Uiso calc 1 . . C C4 0.442(6) 0.7771(15) 0.639(3) 0.066(5) Uiso d 1 . . H H4 0.3081 0.7785 0.6179 0.079 Uiso calc 1 . . C C5 0.560(6) 0.8802(13) 0.660(3) 0.053(4) Uiso d 1 . . H H5 0.4880 0.9483 0.6327 0.063 Uiso calc 1 . . C C6 0.866(5) 0.5751(11) 0.706(2) 0.043(4) Uiso d 1 . . _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C5 . 1.20(5) ? N1 C1 . 1.38(3) ? C1 C2 . 1.44(3) ? C1 H1 . 0.9300 ? O1 C6 . 1.14(3) ? C2 C3 . 1.40(5) ? C2 C6 . 1.49(3) ? O2 C6 . 1.30(4) ? O2 H2 . 0.82(19) ? C3 C4 . 1.39(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.45(4) ? C4 H4 . 0.9300 ? C5 H5 . 0.9300 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 N1 C1 . . 118.7(16) ? N1 C1 C2 . . 119(3) ? N1 C1 H1 . . 120.6 ? C2 C1 H1 . . 120.6 ? C3 C2 C1 . . 120(2) ? C3 C2 C6 . . 119.5(16) ? C1 C2 C6 . . 121(3) ? C6 O2 H2 . . 109.3 ? C4 C3 C2 . . 118(2) ? C4 C3 H3 . . 120.6 ? C2 C3 H3 . . 120.9 ? C3 C4 C5 . . 115(3) ? C3 C4 H4 . . 122.8 ? C5 C4 H4 . . 122.7 ? N1 C5 C4 . . 129(2) ? N1 C5 H5 . . 115.6 ? C4 C5 H5 . . 115.5 ? O1 C6 O2 . . 119(2) ? O1 C6 C2 . . 124(3) ? O2 C6 C2 . . 116.4(17) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O2 H2 N1 2_746 0.82 1.97 2.71(3) 150.4 _shelx_hkl_file ; 0 1 -1 67.11 15.47 0 -1 1 20.13 14.98 0 1 -2 7012.27 583.97 0 -1 2 5673.58 472.93 0 2 -1 396.20 38.57 0 -2 1 396.74 39.54 0 2 -2 319.75 32.29 0 -2 2 228.70 25.96 0 2 -3 151.83 22.56 0 -2 3 144.55 21.64 0 2 -4 1080.14 95.01 0 -2 4 947.63 83.16 0 2 -5 21.90 15.02 0 3 -1 222.22 26.83 0 -3 1 259.49 30.39 0 3 -2 30.61 14.91 0 -3 2 63.73 17.53 0 3 -3 199.79 26.19 0 -3 3 243.29 28.96 0 3 -4 343.80 36.82 0 -3 4 260.57 29.72 0 3 -5 34.04 17.79 0 -3 5 45.04 17.02 0 3 -6 111.24 20.90 0 -3 6 65.07 18.18 0 3 -7 17.72 13.58 0 3 -8 0.24 11.49 0 4 -1 2178.92 185.34 0 -4 1 2450.45 208.17 0 4 -2 945.19 84.31 0 -4 2 1024.22 90.75 0 4 -3 1034.89 92.33 0 -4 3 1251.30 109.85 0 4 -4 84.12 19.97 0 -4 4 60.46 18.14 0 4 -5 416.20 43.74 0 -4 5 378.64 40.50 0 4 -6 -6.74 15.86 0 -4 6 -8.17 15.05 0 4 -7 17.07 14.22 0 -4 7 17.24 12.79 0 4 -8 15.39 12.98 0 -4 8 -4.89 11.66 0 5 -1 609.23 57.91 0 -5 1 694.34 65.38 0 5 -2 586.81 56.28 0 -5 2 436.06 44.94 0 5 -3 1377.86 121.35 0 -5 3 1434.61 125.50 0 5 -4 348.39 38.81 0 -5 4 271.11 32.33 0 5 -5 143.33 25.31 0 -5 5 149.41 25.21 0 5 -6 -16.14 15.79 0 -5 6 -3.60 15.04 0 5 -7 14.05 14.40 0 -5 7 -6.86 13.22 0 5 -8 31.77 13.55 0 -5 8 14.48 11.85 0 6 -1 59.86 20.86 0 -6 1 53.28 21.42 0 6 -2 347.85 38.88 0 -6 2 341.09 38.04 0 6 -3 63.06 18.45 0 -6 3 90.07 20.29 0 6 -5 123.70 24.02 0 -6 5 96.34 21.96 0 6 -6 51.94 19.18 0 -6 6 49.54 17.10 0 6 -7 47.59 16.25 0 -6 7 20.53 14.44 0 6 -8 -3.59 13.42 0 -6 8 -19.03 12.67 0 7 -1 144.68 23.92 0 -7 1 129.20 24.30 0 7 -2 151.43 25.34 0 -7 2 168.31 25.65 0 7 -4 76.09 21.11 0 -7 4 91.53 21.96 0 7 -5 49.74 19.71 0 -7 5 28.37 18.56 0 7 -6 2.73 16.18 0 -7 6 41.35 17.01 0 7 -7 -2.25 14.33 0 -7 7 18.53 14.58 0 8 -1 100.13 23.23 0 -8 1 152.10 25.56 0 8 -2 103.92 24.37 0 -8 2 112.54 24.15 0 8 -4 41.12 20.60 0 -8 4 17.34 20.48 0 8 -5 86.32 22.07 0 -8 5 80.85 21.30 0 8 -6 12.31 16.14 0 -8 6 4.66 16.18 0 8 -7 -4.29 15.43 0 -8 7 2.37 15.17 0 9 -1 1315.19 120.75 0 -9 1 938.98 88.68 0 9 -2 823.08 80.15 0 -9 2 817.54 79.93 0 9 -3 1766.92 156.96 0 -9 3 1734.49 154.94 0 9 -4 438.62 49.52 0 -9 4 474.69 51.49 0 9 -5 64.44 20.90 0 -9 5 97.63 21.60 0 9 -6 21.32 18.17 0 -9 6 47.87 18.67 0 9 -7 22.29 16.87 0 -9 7 5.40 15.90 0 10 -2 1799.33 160.75 0 -10 2 2061.40 182.09 0 10 -3 350.55 44.47 0 -10 3 360.00 44.86 0 10 -4 117.09 25.77 0 -10 4 106.52 23.99 0 10 -5 32.03 18.09 0 -10 5 47.21 18.60 0 10 -6 35.05 18.24 0 -10 6 32.66 17.12 0 11 -2 40.08 23.60 0 -11 2 80.81 26.81 0 11 -3 654.36 68.15 0 -11 3 653.95 66.41 0 11 -4 99.53 21.07 0 -11 4 36.14 19.80 0 11 -5 31.46 17.94 0 -11 5 37.80 17.97 0 11 -6 11.33 15.70 0 -11 6 11.75 15.37 0 12 -1 9.18 20.67 0 -12 1 15.98 20.78 0 12 -2 26.77 18.40 0 -12 2 62.68 20.10 0 12 -3 60.41 21.72 0 -12 3 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13 -1 22.84 16.93 -2 -13 1 55.82 20.51 2 13 0 460.10 50.74 -2 -13 0 466.04 51.70 2 13 1 3.49 14.52 -2 -13 -1 17.43 17.52 2 13 2 108.97 19.53 -2 -13 -2 135.05 23.13 2 13 3 -9.42 12.60 -2 -13 -3 -5.22 13.51 2 14 -4 58.15 20.91 -2 -14 4 53.59 22.09 2 14 -3 52.14 18.88 -2 -14 3 73.54 20.78 2 14 -2 339.34 41.94 -2 -14 2 265.71 36.64 2 14 -1 194.52 29.92 -2 -14 1 111.73 24.46 2 14 0 103.45 23.06 -2 -14 0 62.23 21.09 2 14 1 191.41 27.90 -2 -14 -1 124.83 24.46 2 14 2 18.80 14.52 -2 -14 -2 -4.26 15.10 2 15 -2 56.83 21.29 -2 -15 2 31.97 23.40 2 15 -1 37.23 19.47 -2 -15 1 59.53 20.74 2 15 0 40.17 18.14 -2 -15 0 15.60 18.16 3 5 6 10.76 6.84 -3 -5 -6 -1.54 6.39 3 6 2 31.85 14.24 3 6 3 33.58 14.76 -3 -6 -3 1.32 13.70 3 6 4 24.65 11.15 -3 -6 -4 30.34 11.73 3 6 5 57.10 11.08 -3 -6 -5 52.43 11.01 3 7 0 182.63 26.03 -3 -7 0 233.30 29.79 3 7 1 60.32 17.41 -3 -7 -1 90.87 20.37 3 7 2 73.78 17.89 -3 -7 -2 43.56 17.12 3 7 3 17.05 13.45 -3 -7 -3 10.10 14.31 3 7 4 -4.42 10.61 -3 -7 -4 -6.17 11.40 3 7 5 7.17 9.50 -3 -7 -5 15.51 10.19 3 7 6 10.76 8.71 -3 -7 -6 -5.22 8.90 3 8 -3 29.85 20.98 3 8 -2 9.45 19.34 -3 -8 2 34.85 20.94 3 8 -1 94.65 21.40 -3 -8 1 102.71 23.19 3 8 0 46.89 18.79 -3 -8 0 21.99 19.05 3 8 1 38.22 17.39 -3 -8 -1 27.68 18.53 3 8 2 61.03 16.33 -3 -8 -2 27.38 16.62 3 8 3 16.89 12.20 -3 -8 -3 -8.57 12.36 3 8 4 9.62 11.04 -3 -8 -4 14.05 12.54 3 8 5 14.36 10.03 -3 -8 -5 25.79 11.45 3 9 -6 3.42 15.60 3 9 -5 -15.17 16.06 3 9 -4 46.27 20.11 -3 -9 4 33.23 20.40 3 9 -2 17.55 20.63 -3 -9 2 4.93 21.95 3 9 -1 151.43 25.87 -3 -9 1 145.90 27.64 3 9 0 173.58 26.77 -3 -9 0 213.17 31.23 3 9 1 9.42 15.55 -3 -9 -1 14.90 17.49 3 9 2 278.41 31.46 -3 -9 -2 263.82 31.20 3 9 3 37.34 13.68 -3 -9 -3 73.51 15.67 3 9 4 59.63 13.90 -3 -9 -4 47.51 14.68 3 9 5 6.88 10.57 -3 -9 -5 9.40 11.32 3 10 -7 -7.04 14.05 -3 -10 7 -1.19 14.70 3 10 -6 41.93 16.16 -3 -10 6 -3.50 15.13 3 10 -5 11.73 17.94 -3 -10 5 0.79 15.93 3 10 -4 17.17 17.68 -3 -10 4 41.54 18.71 3 10 -3 53.51 21.33 -3 -10 3 110.12 21.99 3 10 -2 172.23 28.60 -3 -10 2 135.06 27.67 3 10 -1 563.03 57.18 -3 -10 1 616.53 63.07 3 10 0 153.05 24.94 -3 -10 0 160.34 27.08 3 10 1 394.18 41.81 -3 -10 -1 464.42 49.18 3 10 2 13.11 13.60 -3 -10 -2 32.77 14.68 3 10 3 11.03 12.30 -3 -10 -3 0.96 12.49 3 10 4 17.49 11.56 -3 -10 -4 19.03 12.55 -3 -10 -5 10.50 13.22 3 11 -6 -19.64 11.34 -3 -11 6 18.88 16.56 3 11 -5 24.99 16.44 -3 -11 5 -17.64 15.93 3 11 -4 12.16 15.76 -3 -11 4 6.84 16.94 3 11 -3 20.48 15.86 -3 -11 3 20.63 18.67 3 11 -2 151.30 25.81 -3 -11 2 104.73 24.41 3 11 -1 28.64 16.95 -3 -11 1 11.22 18.01 3 11 0 36.05 15.55 -3 -11 0 24.90 18.51 3 11 1 267.60 32.10 -3 -11 -1 283.14 35.01 3 11 2 13.26 12.75 -3 -11 -2 17.03 13.89 3 11 3 136.03 20.72 -3 -11 -3 132.26 21.53 3 11 4 3.87 12.04 -3 -11 -4 25.45 12.79 3 12 -5 -2.29 16.43 -3 -12 5 32.79 17.18 3 12 -4 7.73 16.24 -3 -12 4 18.83 14.81 3 12 -3 12.87 16.36 -3 -12 3 9.01 16.87 3 12 -2 15.90 15.78 -3 -12 2 17.20 16.80 3 12 -1 -10.89 14.55 -3 -12 1 7.79 16.52 3 12 0 30.34 15.52 -3 -12 0 46.60 18.97 3 12 1 12.64 13.33 -3 -12 -1 28.21 16.37 3 12 2 -4.13 12.52 -3 -12 -2 1.03 12.89 3 12 3 9.75 13.60 -3 -12 -3 25.23 14.31 3 13 -5 28.49 17.41 -3 -13 5 -2.90 17.28 3 13 -3 -6.02 14.68 -3 -13 3 19.94 17.05 3 13 -2 65.66 20.09 -3 -13 2 111.39 23.84 3 13 -1 -10.62 14.35 -3 -13 1 30.16 16.93 3 13 0 18.11 13.93 -3 -13 0 26.72 17.62 3 13 1 18.52 13.28 -3 -13 -1 0.58 14.74 3 13 2 70.45 16.52 -3 -13 -2 42.55 15.63 3 14 -3 26.04 17.37 -3 -14 3 44.70 18.82 3 14 -2 29.68 17.14 -3 -14 2 33.45 18.36 3 14 -1 41.47 16.36 -3 -14 1 33.56 17.43 3 14 0 18.22 15.04 -3 -14 0 7.22 15.80 3 14 1 42.39 15.21 -3 -14 -1 9.10 15.56 4 7 5 -0.07 8.59 4 8 3 0.67 10.41 4 8 4 16.64 10.46 -4 -8 -4 2.53 10.90 4 8 5 8.80 10.36 -4 -8 -5 1.28 10.18 4 9 0 180.20 25.73 4 9 1 -3.47 12.64 -4 -9 -1 34.49 16.78 4 9 2 78.09 16.57 -4 -9 -2 79.48 17.26 4 9 3 34.92 12.43 -4 -9 -3 20.68 12.31 4 9 4 2.92 10.87 -4 -9 -4 -12.76 11.40 4 10 -3 113.11 23.42 4 10 -2 -6.19 16.51 4 10 -1 0.39 15.25 -4 -10 1 35.80 18.78 4 10 0 22.45 15.59 -4 -10 0 32.87 18.02 4 10 1 54.34 15.39 -4 -10 -1 91.28 18.37 4 10 2 8.04 12.50 -4 -10 -2 17.53 13.47 4 10 3 14.64 11.76 -4 -10 -3 26.90 12.19 4 10 4 -0.44 10.71 -4 -10 -4 3.53 11.53 4 11 -6 -8.21 15.10 4 11 -5 28.83 16.59 4 11 -4 13.98 15.17 -4 -11 4 49.28 16.18 4 11 -3 85.73 20.13 -4 -11 3 126.63 24.26 4 11 -2 -2.94 15.35 -4 -11 2 26.54 17.40 4 11 -1 142.52 24.02 -4 -11 1 120.73 23.19 4 11 0 21.06 14.76 -4 -11 0 21.59 16.29 4 11 1 55.41 15.33 -4 -11 -1 27.83 14.32 4 11 2 21.86 12.85 -4 -11 -2 19.56 13.79 4 11 3 -9.36 12.02 -4 -11 -3 -3.84 12.12 4 12 -5 15.51 16.18 -4 -12 5 2.94 15.90 4 12 -4 4.09 15.39 -4 -12 4 22.30 15.95 4 12 -3 -0.01 15.28 -4 -12 3 47.78 18.49 4 12 -2 -7.30 13.51 -4 -12 2 10.53 15.20 4 12 -1 14.01 14.25 -4 -12 1 24.19 16.78 4 12 0 28.60 14.51 -4 -12 0 12.01 15.86 4 12 1 8.27 12.69 -4 -12 -1 1.42 13.37 4 12 2 -22.50 12.04 -4 -12 -2 18.98 13.93 4 13 -4 2.48 14.97 -4 -13 4 18.26 15.79 4 13 -3 8.32 15.13 -4 -13 3 -10.68 15.52 4 13 -2 12.46 14.78 -4 -13 2 17.52 15.80 4 13 -1 36.74 15.66 -4 -13 1 22.67 16.97 4 13 0 5.78 13.29 -4 -13 0 3.82 15.12 4 13 1 40.69 15.33 -4 -13 -1 43.97 16.24 4 14 -2 93.14 23.07 -4 -14 2 87.49 22.56 4 14 -1 11.47 17.20 -4 -14 1 40.35 17.79 5 11 0 -8.32 13.05 5 11 1 4.83 12.39 5 11 2 0.18 12.54 5 12 -2 -20.14 13.34 5 12 -1 3.88 13.00 5 12 0 -17.90 12.40 -5 -12 0 -11.35 12.77 5 12 1 11.52 13.28 -5 -12 -1 4.92 12.96 5 13 -3 -1.36 14.41 -5 -13 3 2.69 17.25 5 13 -2 16.93 15.09 -5 -13 2 9.50 16.16 5 13 -1 9.39 13.75 -5 -13 1 23.76 16.87 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 26146 _shelx_res_file ; nicotinic_acid_single.res created by SHELXL-2014/8 TITL na_b004_a.res in P2(1)/c REM Old TITL na_b004 in P2(1)_c REM SHELXT solution in P2(1)/c REM R1 0.378, Rweak 0.078, Alpha 0.150, Orientation as input REM Formula found by SHELXT: C6 N2 O CELL 0.02508 7.3030 11.6930 7.3310 90.000 113.679 90.000 ZERR 24.000 0.0110 0.0020 0.0250 0.000 0.140 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 0.86500 = 51.65125 0.21560 0.00330 0.00160 11.500 0.68000 12.01000 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 = 57.79977 0.00304 0.00000 0.00000 0.624 0.35000 1.00800 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 1.16630 = 0.58260 -11.52901 0.00610 0.00330 19.600 0.68000 14.01000 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 = 32.90894 0.25080 0.01060 0.00600 32.500 0.68000 16.00000 UNIT 24 20 4 8 L.S. 100 BOND $H LIST 6 FMAP 2 EQIV $2 -x+2, y-1/2, -z+3/2 HTAB O2 N1_$2 ACTA PLAN 20 WGHT 0.200000 FVAR 2.40057 N1 3 0.735999 0.889610 0.707726 11.00000 0.04811 C1 1 0.847509 0.792454 0.719991 11.00000 0.04824 AFIX 43 H1 2 0.982761 0.797772 0.745897 11.00000 -1.20000 AFIX 0 O1 4 0.801550 0.485407 0.696866 11.00000 0.08429 C2 1 0.750530 0.682444 0.691905 11.00000 0.04835 O2 4 1.055467 0.587049 0.746274 11.00000 0.07078 AFIX 148 H2 2 1.115209 0.528633 0.799311 11.00000 -1.50000 AFIX 0 C3 1 0.546744 0.675979 0.651578 11.00000 0.04589 AFIX 43 H3 2 0.482551 0.605603 0.633862 11.00000 -1.20000 AFIX 0 C4 1 0.442367 0.777061 0.638580 11.00000 0.06561 AFIX 43 H4 2 0.308128 0.778545 0.617876 11.00000 -1.20000 AFIX 0 C5 1 0.559779 0.880169 0.659929 11.00000 0.05288 AFIX 43 H5 2 0.488047 0.948299 0.632670 11.00000 -1.20000 AFIX 0 C6 1 0.865960 0.575113 0.705927 11.00000 0.04264 HKLF 4 REM na_b004_a.res in P2(1)/c REM R1 = 0.3026 for 302 Fo > 4sig(Fo) and 0.3459 for all 503 data REM 39 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.606, deepest hole -0.606, 1-sigma level 0.164 Q1 1 0.8771 0.7944 0.8029 11.00000 0.05 0.61 Q2 1 0.8354 0.5789 0.7911 11.00000 0.05 0.47 Q3 1 0.3843 0.7235 0.8519 11.00000 0.05 0.43 Q4 1 0.4255 0.8824 0.3912 11.00000 0.05 0.35 Q5 1 0.8601 0.7431 0.8893 11.00000 0.05 0.35 Q6 1 0.6510 0.8344 0.8515 11.00000 0.05 0.35 Q7 1 0.6073 0.6373 0.8450 11.00000 0.05 0.35 Q8 1 1.2625 0.5264 0.8347 11.00000 0.05 0.31 Q9 1 0.3386 0.9593 0.4187 11.00000 0.05 0.31 Q10 1 0.5783 0.6610 0.7480 11.00000 0.05 0.31 Q11 1 1.1756 0.6362 0.8919 11.00000 0.05 0.30 Q12 1 0.4078 1.0382 0.6582 11.00000 0.05 0.30 Q13 1 1.0051 0.7237 0.8724 11.00000 0.05 0.29 Q14 1 1.0577 0.5999 0.8804 11.00000 0.05 0.29 Q15 1 1.0135 0.4405 0.5865 11.00000 0.05 0.27 Q16 1 0.3227 0.8353 0.7917 11.00000 0.05 0.27 Q17 1 0.7039 0.5523 0.4780 11.00000 0.05 0.24 Q18 1 0.7824 0.8859 0.8017 11.00000 0.05 0.23 Q19 1 0.8238 0.4804 0.6150 11.00000 0.05 0.20 Q20 1 0.9160 0.4445 0.9592 11.00000 0.05 0.20 ; _shelx_res_checksum 70393 data_carbamazepine_5x-merged _audit_creation_method 'SHELXL-2014/8' _database_code_depnum_ccdc_archive 'CCDC 1438804' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C2.50 H2 N0.33 O0.17' _chemical_formula_weight 39.38 _chemical_melting_point ? _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. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' 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' _cell_length_a 7.576(12) _cell_length_b 11.188(2) _cell_length_c 13.967(13) _cell_angle_alpha 90 _cell_angle_beta 87.03(6) _cell_angle_gamma 90 _cell_volume 1182(2) _cell_formula_units_Z 24 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293(2) _exptl_crystal_description 'data merged from 5 nanocrystals' _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.327 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_measurement_device_type ; Philips EM30 LaB6 Electron Microscope with Timepix Detector ; _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6780 _diffrn_reflns_av_R_equivalents 0.4479 _diffrn_reflns_theta_min 0.082 _diffrn_reflns_theta_max 0.885 _diffrn_reflns_theta_full 0.862 _diffrn_measured_fraction_theta_max 0.812 _diffrn_measured_fraction_theta_full 0.832 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 15 _refine_special_details ? _reflns_number_total 1880 _reflns_number_gt 1157 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.4316 _refine_ls_R_factor_gt 0.4054 _refine_ls_wR_factor_gt 0.6980 _refine_ls_wR_factor_ref 0.7106 _refine_ls_goodness_of_fit_ref 2.507 _refine_ls_restrained_S_all 2.420 _refine_ls_number_reflns 1880 _refine_ls_number_parameters 163 _refine_ls_number_restraints 144 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.963 _refine_diff_density_min -0.927 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/8 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.349(2) 0.6884(13) 0.4993(14) 0.048(3) Uani d 1 . . N N1 0.207(2) 0.7360(11) 0.5618(12) 0.047(3) Uani d 1 . . O O1 -0.012(2) 0.8758(12) 0.5918(13) 0.073(5) Uani d 1 . . N N2 0.176(3) 0.9006(14) 0.4602(14) 0.069(5) Uani d 1 . . H H2A 0.1198 0.9629 0.4425 0.083 Uiso calc 1 . . H H2B 0.2670 0.8757 0.4267 0.083 Uiso calc 1 . . C C2 0.306(3) 0.6406(17) 0.4073(17) 0.061(4) Uani d 1 . . H H2 0.1893 0.6358 0.3893 0.073 Uiso calc 1 . . C C3 0.446(3) 0.6025(18) 0.3475(18) 0.067(5) Uani d 1 . . H H3 0.4215 0.5666 0.2896 0.080 Uiso calc 1 . . C C4 0.617(3) 0.6154(14) 0.3700(15) 0.056(4) Uani d 1 . . H H4 0.7098 0.5960 0.3264 0.068 Uiso calc 1 . . C C5 0.650(3) 0.6602(17) 0.4636(16) 0.060(4) Uani d 1 . . H H5 0.7662 0.6617 0.4824 0.072 Uiso calc 1 . . C C6 0.521(2) 0.7004(14) 0.5259(15) 0.051(3) Uani d 1 . . C C7 0.571(3) 0.7414(15) 0.6190(15) 0.054(4) Uani d 1 . . H H7 0.6782 0.7817 0.6215 0.065 Uiso calc 1 . . C C8 0.476(2) 0.7264(16) 0.7021(16) 0.053(4) Uani d 1 . . H H8 0.5304 0.7528 0.7565 0.064 Uiso calc 1 . . C C9 0.302(2) 0.6750(15) 0.7190(14) 0.049(3) Uani d 1 . . C C10 0.259(3) 0.6151(16) 0.8048(16) 0.056(4) Uani d 1 . . H H10 0.3421 0.6168 0.8514 0.067 Uiso calc 1 . . C C11 0.108(3) 0.5551(17) 0.8264(15) 0.058(4) Uani d 1 . . H H11 0.0867 0.5158 0.8846 0.070 Uiso calc 1 . . C C12 -0.016(3) 0.5562(16) 0.7547(14) 0.053(4) Uani d 1 . . H H12 -0.1210 0.5146 0.7669 0.064 Uiso calc 1 . . C C13 0.006(2) 0.6140(14) 0.6680(13) 0.046(4) Uani d 1 . . H H13 -0.0814 0.6142 0.6237 0.055 Uiso calc 1 . . C C14 0.172(2) 0.6736(12) 0.6498(13) 0.043(3) Uani d 1 . . C C15 0.120(2) 0.8403(12) 0.5430(13) 0.045(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.046(5) 0.040(6) 0.056(7) 0.009(4) 0.016(4) 0.003(4) N1 0.046(6) 0.035(5) 0.059(6) 0.004(4) 0.016(4) 0.006(4) O1 0.061(7) 0.068(8) 0.085(10) 0.025(6) 0.031(7) 0.015(6) N2 0.072(11) 0.047(7) 0.083(9) 0.019(7) 0.033(8) 0.019(6) C2 0.061(8) 0.062(9) 0.059(8) 0.006(6) 0.014(6) -0.002(6) C3 0.065(8) 0.069(10) 0.063(9) 0.005(6) 0.021(6) -0.003(7) C4 0.066(8) 0.037(7) 0.064(8) 0.007(5) 0.020(6) 0.011(5) C5 0.057(7) 0.057(9) 0.064(8) 0.012(6) 0.022(6) 0.004(5) C6 0.048(6) 0.044(7) 0.059(7) 0.011(5) 0.013(5) 0.004(5) C7 0.049(7) 0.051(8) 0.059(7) 0.006(5) 0.015(5) 0.006(4) C8 0.039(6) 0.060(8) 0.058(8) 0.001(5) 0.010(5) 0.001(5) C9 0.041(6) 0.051(7) 0.053(7) 0.005(4) 0.010(4) 0.004(5) C10 0.055(8) 0.055(8) 0.057(8) 0.004(5) 0.011(5) 0.005(6) C11 0.058(8) 0.070(9) 0.045(8) -0.004(6) 0.011(6) 0.006(6) C12 0.054(8) 0.064(8) 0.040(8) -0.002(6) 0.017(5) 0.003(5) C13 0.041(7) 0.057(7) 0.039(8) -0.004(5) 0.010(5) 0.002(5) C14 0.037(6) 0.036(6) 0.054(6) 0.005(4) 0.013(4) 0.006(4) C15 0.043(6) 0.027(5) 0.062(8) 0.004(4) 0.013(6) 0.004(4) _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.38(3) ? C1 C2 . 1.44(3) ? C1 N1 . 1.45(2) ? N1 C15 . 1.373(19) ? N1 C14 . 1.43(2) ? O1 C15 . 1.24(2) ? N2 C15 . 1.39(2) ? N2 H2A . 0.8600 ? N2 H2B . 0.8600 ? C2 C3 . 1.38(3) ? C2 H2 . 0.9300 ? C3 C4 . 1.36(3) ? C3 H3 . 0.9300 ? C4 C5 . 1.43(3) ? C4 H4 . 0.9300 ? C5 C6 . 1.35(3) ? C5 H5 . 0.9300 ? C6 C7 . 1.45(3) ? C7 C8 . 1.34(3) ? C7 H7 . 0.9300 ? C8 C9 . 1.45(2) ? C8 H8 . 0.9300 ? C9 C10 . 1.40(3) ? C9 C14 . 1.42(3) ? C10 C11 . 1.35(3) ? C10 H10 . 0.9300 ? C11 C12 . 1.41(3) ? C11 H11 . 0.9300 ? C12 C13 . 1.38(3) ? C12 H12 . 0.9300 ? C13 C14 . 1.43(2) ? C13 H13 . 0.9300 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C6 C1 C2 . . 122.6(17) ? C6 C1 N1 . . 118.9(17) ? C2 C1 N1 . . 118.2(17) ? C15 N1 C14 . . 120.6(13) ? C15 N1 C1 . . 123.1(13) ? C14 N1 C1 . . 116.0(12) ? C15 N2 H2A . . 120.0 ? C15 N2 H2B . . 120.0 ? H2A N2 H2B . . 120.0 ? C3 C2 C1 . . 117(2) ? C3 C2 H2 . . 121.7 ? C1 C2 H2 . . 121.7 ? C4 C3 C2 . . 123(2) ? C4 C3 H3 . . 118.7 ? C2 C3 H3 . . 118.7 ? C3 C4 C5 . . 117(2) ? C3 C4 H4 . . 121.3 ? C5 C4 H4 . . 121.3 ? C6 C5 C4 . . 123(2) ? C6 C5 H5 . . 118.3 ? C4 C5 H5 . . 118.3 ? C5 C6 C1 . . 117(2) ? C5 C6 C7 . . 118.0(19) ? C1 C6 C7 . . 124.6(17) ? C8 C7 C6 . . 125.7(19) ? C8 C7 H7 . . 117.2 ? C6 C7 H7 . . 117.2 ? C7 C8 C9 . . 129(2) ? C7 C8 H8 . . 115.4 ? C9 C8 H8 . . 115.4 ? C10 C9 C14 . . 116.1(17) ? C10 C9 C8 . . 120.1(18) ? C14 C9 C8 . . 123.7(17) ? C11 C10 C9 . . 126(2) ? C11 C10 H10 . . 117.0 ? C9 C10 H10 . . 117.0 ? C10 C11 C12 . . 115(2) ? C10 C11 H11 . . 122.4 ? C12 C11 H11 . . 122.4 ? C13 C12 C11 . . 125.2(19) ? C13 C12 H12 . . 117.4 ? C11 C12 H12 . . 117.4 ? C12 C13 C14 . . 116.1(18) ? C12 C13 H13 . . 121.9 ? C14 C13 H13 . . 121.9 ? C9 C14 N1 . . 118.5(15) ? C9 C14 C13 . . 121.3(16) ? N1 C14 C13 . . 120.2(16) ? O1 C15 N1 . . 123.2(15) ? O1 C15 N2 . . 120.3(15) ? N1 C15 N2 . . 116.3(15) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2A O1 3_576 0.86 2.05 2.90(2) 172.4 _shelx_hkl_file ; -9 0 1 8.27 1.59 -9 0 2 -0.34 1.29 -9 0 2 -0.30 1.16 -9 0 3 8.22 1.36 -9 1 1 1.97 1.49 -9 1 1 4.12 1.70 -9 1 2 2.66 1.39 -9 1 2 4.41 1.55 -9 1 3 8.22 1.62 -9 2 1 4.20 1.71 -9 2 1 6.32 1.91 -9 2 2 5.87 1.77 -9 3 1 13.32 2.41 -8 0 1 -8.05 29.74 -8 0 1 2.21 1.44 -8 0 1 13.59 30.78 -8 0 2 4.28 1.38 -8 0 2 8.82 30.36 -8 0 2 4.30 1.25 -8 0 2 -2.16 31.03 -8 0 3 2.11 1.10 -8 0 3 -17.48 32.35 -8 0 3 -11.15 30.95 -8 0 4 153.82 34.10 -8 1 1 -6.86 29.50 -8 1 1 15.98 30.34 -8 1 1 4.15 1.59 -8 1 1 25.81 31.27 -8 1 1 2.46 1.69 -8 1 1 -3.90 30.07 -8 1 2 46.66 31.23 -8 1 2 3.72 30.34 -8 1 2 4.85 1.47 -8 1 2 7.14 31.42 -8 1 2 16.43 2.10 -8 1 2 -17.66 30.21 -8 1 3 -8.53 32.17 -8 1 3 25.61 30.86 -8 1 3 39.05 31.76 -8 1 3 47.66 33.02 -8 1 4 123.12 30.76 -8 2 1 8.12 1.83 -8 2 1 79.90 33.86 -8 2 1 10.55 2.13 -8 2 1 85.49 33.02 -8 2 2 3.62 1.63 -8 2 2 8.09 32.05 -8 2 2 4.94 1.79 -8 2 2 -10.10 31.61 -8 2 3 32.59 32.35 -8 2 3 58.46 33.99 -8 2 7 -3.22 2.95 -8 3 1 1.68 1.82 -8 3 1 35.06 34.03 -8 3 1 2.16 2.00 -8 3 1 43.59 33.33 -8 3 2 67.39 33.72 -8 3 2 10.55 2.11 -8 3 2 74.65 33.25 -8 3 3 22.26 33.02 -8 3 3 33.90 34.29 -8 3 4 8.17 1.23 -8 3 5 8.01 1.34 -8 3 5 4.49 1.24 -8 3 6 1.46 1.30 -8 3 7 5.18 5.03 -8 4 1 11.90 2.35 -8 4 1 116.54 37.68 -8 4 1 11.83 2.46 -8 4 1 144.91 37.92 -8 4 2 129.15 37.23 -8 4 2 96.49 36.24 -8 4 3 31.95 34.91 -8 4 5 3.18 1.34 -8 4 5 4.48 1.43 -8 4 6 4.78 1.53 -8 4 6 6.39 5.52 -8 4 6 0.35 1.59 -8 5 1 2.97 2.36 -8 5 1 54.91 38.62 -8 5 1 6.16 2.47 -8 5 1 62.42 37.57 -8 5 2 117.51 38.73 -8 5 2 170.57 40.99 -8 5 3 28.17 35.55 -8 5 5 3.27 1.60 -8 5 5 -4.53 6.01 -8 6 1 1.84 2.45 -8 6 2 156.88 40.83 -7 0 1 6.98 1.88 -7 0 1 9.03 32.09 -7 0 1 3.83 1.66 -7 0 1 43.07 31.81 -7 0 2 4.76 1.56 -7 0 2 23.54 32.64 -7 0 2 5.16 1.43 -7 0 2 -5.15 33.28 -7 0 3 1062.25 73.41 -7 0 3 1174.99 79.32 -7 0 4 -48.23 33.36 -7 0 4 47.56 36.92 -7 0 5 593.08 51.76 -7 0 5 496.69 48.18 -7 0 6 11.46 32.69 -7 0 6 57.79 33.26 -7 0 7 -19.08 29.90 -7 0 7 21.10 31.27 -7 1 1 -28.85 30.62 -7 1 1 9.16 31.47 -7 1 1 7.31 1.92 -7 1 1 18.37 32.20 -7 1 1 8.86 2.18 -7 1 1 68.79 31.95 -7 1 2 22.76 31.55 -7 1 2 61.97 32.65 -7 1 2 11.78 2.03 -7 1 2 149.57 35.80 -7 1 2 13.17 2.13 -7 1 2 141.99 34.45 -7 1 3 234.39 38.52 -7 1 3 286.24 40.51 -7 1 3 691.59 56.69 -7 1 3 712.73 56.76 -7 1 4 -183.47 32.81 -7 1 4 45.71 35.78 -7 1 4 48.67 35.60 -7 1 4 -20.58 30.52 -7 1 5 28.08 33.13 -7 1 5 1.05 33.87 -7 1 5 110.93 36.25 -7 1 5 181.21 36.47 -7 1 6 87.12 33.36 -7 1 6 108.33 34.47 -7 1 6 375.31 42.97 -7 1 6 327.72 40.52 -7 1 7 6.03 3.25 -7 1 7 10.64 30.86 -7 1 7 12.19 3.79 -7 1 7 -2.62 31.76 -7 1 7 15.26 32.55 -7 1 7 24.22 30.87 -7 1 8 7.77 3.67 -7 1 8 31.84 31.88 -7 2 1 9.80 2.22 -7 2 1 60.89 34.14 -7 2 1 21.23 2.90 -7 2 1 60.89 34.23 -7 2 2 10.10 34.53 -7 2 2 4.70 2.10 -7 2 2 10.44 34.21 -7 2 3 349.92 43.41 -7 2 3 404.83 44.94 -7 2 4 4.96 1.20 -7 2 4 51.14 35.72 -7 2 4 27.11 31.07 -7 2 5 85.43 36.04 -7 2 5 118.00 36.16 -7 2 6 -77.81 6.56 -7 2 6 49.83 35.14 -7 2 6 57.09 33.78 -7 2 7 -65.65 5.79 -7 2 7 5.06 4.73 -7 2 7 69.97 34.67 -7 2 7 4.56 3.43 -7 2 7 18.21 32.49 -7 2 8 3.93 4.77 -7 2 8 7.31 3.54 -7 2 8 -4.90 33.50 -7 2 8 7.81 3.27 -7 3 1 25.96 3.16 -7 3 1 28.76 35.62 -7 3 1 6.48 2.41 -7 3 1 69.21 35.26 -7 3 2 150.76 37.74 -7 3 2 152.49 36.69 -7 3 3 -1.82 36.29 -7 3 3 73.47 36.68 -7 3 4 11.58 1.68 -7 3 4 8.67 1.58 -7 3 4 98.06 37.15 -7 3 4 -22.07 31.61 -7 3 5 8.56 1.69 -7 3 5 6.37 1.65 -7 3 5 68.12 36.75 -7 3 5 75.87 36.23 -7 3 6 11.49 1.90 -7 3 6 15.63 5.40 -7 3 6 21.05 2.59 -7 3 6 19.22 5.53 -7 3 6 140.53 37.19 -7 3 6 123.26 36.48 -7 3 7 4.79 5.13 -7 3 7 -2.44 5.47 -7 3 7 0.25 4.74 -7 3 7 35.20 34.45 -7 3 7 3.80 4.51 -7 3 7 1.74 33.08 -7 3 8 4.96 5.30 -7 3 8 1.37 5.39 -7 3 8 4.17 4.30 -7 3 8 2.91 34.31 -7 3 8 5.25 4.24 -7 3 9 3.47 4.19 -7 4 1 -0.10 2.51 -7 4 1 26.14 35.91 -7 4 1 2.09 2.54 -7 4 1 13.55 36.04 -7 4 2 56.97 36.80 -7 4 2 81.34 37.11 -7 4 3 94.11 38.67 -7 4 3 197.16 41.12 -7 4 4 4.96 1.65 -7 4 4 95.62 38.90 -7 4 4 -109.02 34.27 -7 4 5 9.97 1.84 -7 4 5 12.28 6.20 -7 4 5 2.61 1.70 -7 4 5 10.76 5.68 -7 4 5 41.56 38.24 -7 4 5 36.64 37.96 -7 4 6 4.46 1.75 -7 4 6 -1.61 5.68 -7 4 6 1.02 1.75 -7 4 6 2.27 5.45 -7 4 6 37.61 36.92 -7 4 6 42.88 37.64 -7 4 7 7.01 2.09 -7 4 7 29.29 6.29 -7 4 7 7.51 2.08 -7 4 7 20.59 6.02 -7 4 7 18.65 6.08 -7 4 7 179.61 39.45 -7 4 7 21.87 5.76 -7 4 7 182.01 38.99 -7 4 8 1.49 1.99 -7 4 8 -1.12 5.85 -7 4 8 1.45 5.22 -7 4 8 6.03 5.06 -7 4 8 23.41 35.80 -7 4 8 5.86 5.04 -7 4 9 8.04 5.92 -7 4 9 4.98 5.20 -7 4 9 10.59 5.06 -7 5 1 142.65 40.07 -7 5 1 11.45 3.09 -7 5 1 113.52 39.81 -7 5 2 79.92 38.95 -7 5 2 86.04 40.38 -7 5 3 58.01 39.31 -7 5 3 99.31 40.79 -7 5 4 18.36 6.86 -7 5 4 51.78 40.02 -7 5 4 -225.48 35.74 -7 5 5 12.87 2.18 -7 5 5 22.23 7.13 -7 5 5 14.33 2.30 -7 5 5 13.21 6.21 -7 5 5 131.38 41.49 -7 5 5 89.99 41.01 -7 5 6 30.68 3.26 -7 5 6 49.79 8.22 -7 5 6 24.83 2.95 -7 5 6 44.35 7.46 -7 5 6 232.26 43.65 -7 5 6 52.22 8.26 -7 5 6 238.64 45.15 -7 5 7 4.05 2.05 -7 5 7 7.64 6.36 -7 5 7 0.78 1.93 -7 5 7 7.08 5.91 -7 5 7 49.62 7.12 -7 5 7 51.54 38.49 -7 5 7 8.52 6.03 -7 5 7 -0.91 37.39 -7 5 8 2.94 2.07 -7 5 8 -2.36 6.41 -7 5 8 1.73 2.03 -7 5 8 2.23 5.61 -7 5 8 44.54 6.50 -7 5 8 1.00 5.65 -7 6 4 7.47 7.34 -7 6 4 15.55 6.57 -7 6 5 1.75 2.00 -7 6 5 20.91 7.58 -7 6 5 5.91 2.05 -7 6 5 2.69 6.13 -7 6 6 4.02 2.07 -7 6 6 2.93 7.15 -7 6 6 1.49 1.96 -7 6 6 13.35 6.43 -7 6 6 4.21 7.10 -7 6 6 76.47 37.54 -7 6 6 6.44 6.90 -7 6 7 2.68 2.17 -7 6 7 17.07 7.39 -7 6 7 4.92 2.19 -7 6 7 5.99 6.35 -7 6 7 36.39 7.41 -7 6 7 68.95 39.26 -7 6 7 11.35 6.42 -7 7 3 5.73 7.48 -7 7 3 2.77 6.27 -7 7 4 4.34 7.52 -7 7 4 3.03 6.33 -7 7 5 12.50 7.74 -7 7 5 6.32 2.15 -7 7 5 10.00 6.76 -7 7 5 11.68 7.97 -7 7 6 3.46 2.18 -7 7 6 10.78 7.74 -7 7 6 5.73 2.34 -7 7 6 -2.34 6.92 -7 7 6 9.03 8.14 -7 7 6 2.90 7.45 -7 8 2 1.01 7.65 -7 8 3 11.11 7.97 -7 8 3 -4.92 6.71 -7 8 4 7.41 7.99 -7 8 4 4.69 7.26 -6 0 1 4.76 1.75 -6 0 1 87.57 34.19 -6 0 1 2.74 1.70 -6 0 1 131.19 34.89 -6 0 2 206.47 15.05 -6 0 2 2127.16 126.63 -6 0 2 254.59 18.53 -6 0 2 2357.16 139.06 -6 0 3 74.94 36.28 -6 0 3 79.28 37.12 -6 0 4 410.28 42.40 -6 0 4 665.67 54.38 -6 0 5 62.22 33.94 -6 0 5 53.71 34.49 -6 0 6 180.41 34.85 -6 0 6 198.09 35.58 -6 0 7 -25.33 31.07 -6 0 7 31.61 33.91 -6 0 8 168.98 37.12 -6 1 1 72.36 32.20 -6 1 1 15.14 2.28 -6 1 1 108.43 33.77 -6 1 1 13.73 2.44 -6 1 1 82.72 32.78 -6 1 2 46.51 32.86 -6 1 2 43.59 34.14 -6 1 2 54.44 34.09 -6 1 2 115.20 34.41 -6 1 3 196.63 36.65 -6 1 3 192.11 37.78 -6 1 3 390.60 44.13 -6 1 3 460.27 45.92 -6 1 4 108.63 33.06 -6 1 4 268.16 40.32 -6 1 4 607.17 52.49 -6 1 4 328.78 40.15 -6 1 5 108.57 35.54 -6 1 5 158.34 37.35 -6 1 5 290.62 40.40 -6 1 5 271.35 38.95 -6 1 6 9.36 3.98 -6 1 6 26.46 32.68 -6 1 6 15.38 4.29 -6 1 6 31.52 33.60 -6 1 6 81.98 34.26 -6 1 6 68.07 33.25 -6 1 7 42.46 35.60 -6 1 7 50.76 35.56 -6 1 7 117.85 36.57 -6 1 7 138.66 34.21 -6 1 8 35.26 36.08 -6 1 8 101.49 37.13 -6 2 1 15.97 2.67 -6 2 1 141.06 35.71 -6 2 1 9.79 2.59 -6 2 1 306.71 39.86 -6 2 2 224.28 38.37 -6 2 2 391.00 43.18 -6 2 3 40.71 3.29 -6 2 3 644.53 54.87 -6 2 3 492.70 48.66 -6 2 4 78.35 6.04 -6 2 4 80.91 6.28 -6 2 4 860.44 65.30 -6 2 4 566.22 51.09 -6 2 5 60.70 6.69 -6 2 5 347.53 44.58 -6 2 5 380.76 44.87 -6 2 6 86.59 8.08 -6 2 6 32.97 6.45 -6 2 6 187.32 38.77 -6 2 6 38.38 5.44 -6 2 6 147.97 37.46 -6 2 7 37.96 6.84 -6 2 7 33.33 5.05 -6 2 7 319.47 42.44 -6 2 7 35.12 4.86 -6 2 7 314.02 41.71 -6 2 8 54.26 39.98 -6 3 1 89.35 7.32 -6 3 1 934.62 67.30 -6 3 1 97.62 7.96 -6 3 1 1100.41 75.93 -6 3 2 583.24 52.38 -6 3 2 751.16 59.63 -6 3 3 827.87 64.03 -6 3 3 878.92 66.23 -6 3 4 40.88 3.73 -6 3 4 45.32 4.03 -6 3 4 377.04 47.29 -6 3 4 30.47 37.07 -6 3 5 71.98 5.88 -6 3 5 116.68 11.19 -6 3 5 74.82 6.12 -6 3 5 108.65 10.86 -6 3 5 708.48 59.75 -6 3 5 611.29 55.25 -6 3 6 33.77 3.59 -6 3 6 72.63 8.39 -6 3 6 42.29 4.31 -6 3 6 73.33 8.74 -6 3 6 77.04 8.49 -6 3 6 286.37 43.41 -6 3 6 78.44 8.46 -6 3 6 352.18 44.43 -6 3 7 45.56 7.43 -6 3 7 43.41 7.19 -6 3 7 43.93 6.36 -6 3 7 198.09 39.84 -6 3 7 48.25 6.53 -6 3 7 247.28 40.35 -6 3 8 9.39 4.81 -6 3 8 7.41 38.22 -6 4 1 152.76 40.40 -6 4 1 15.79 3.71 -6 4 1 165.52 41.16 -6 4 2 321.07 44.90 -6 4 2 356.43 45.87 -6 4 3 294.35 44.99 -6 4 3 346.73 46.04 -6 4 4 89.66 7.16 -6 4 4 110.89 11.46 -6 4 4 83.56 6.73 -6 4 4 146.11 13.73 -6 4 4 806.99 65.13 -6 4 4 405.62 45.91 -6 4 5 7.89 2.47 -6 4 5 8.18 6.73 -6 4 5 8.16 2.41 -6 4 5 12.12 6.88 -6 4 5 24.85 40.27 -6 4 5 7.28 7.40 -6 4 5 88.65 40.28 -6 4 6 21.72 3.09 -6 4 6 47.94 7.81 -6 4 6 19.72 2.95 -6 4 6 36.18 7.51 -6 4 6 38.33 7.64 -6 4 6 232.79 41.47 -6 4 6 41.60 7.27 -6 4 6 164.72 40.81 -6 4 7 8.00 2.42 -6 4 7 3.03 6.58 -6 4 7 4.06 2.34 -6 4 7 1.70 6.30 -6 4 7 4.86 5.96 -6 4 7 34.25 36.60 -6 4 7 3.37 5.67 -6 4 7 47.93 36.36 -6 4 8 2.35 2.27 -6 4 8 -0.08 2.43 -6 4 8 6.09 6.45 -6 4 8 4.06 5.68 -6 4 8 22.47 5.80 -6 5 3 39.41 8.36 -6 5 3 167.12 40.88 -6 5 4 18.67 7.69 -6 5 4 8.76 2.41 -6 5 4 16.09 7.36 -6 5 4 153.29 40.87 -6 5 5 19.38 2.95 -6 5 5 18.39 7.45 -6 5 5 14.32 2.64 -6 5 5 30.88 7.69 -6 5 5 -72.26 8.31 -6 5 5 132.07 41.08 -6 5 5 23.80 7.89 -6 5 5 90.55 41.89 -6 5 6 32.33 3.63 -6 5 6 62.53 9.01 -6 5 6 38.42 3.99 -6 5 6 69.48 9.63 -6 5 6 24.93 6.45 -6 5 6 256.06 43.93 -6 5 6 62.90 8.70 -6 5 6 273.61 44.83 -6 5 7 10.79 2.59 -6 5 7 17.74 7.57 -6 5 7 7.58 2.54 -6 5 7 12.92 6.94 -6 5 7 15.58 5.38 -6 5 7 43.45 39.25 -6 5 7 25.75 6.82 -6 5 7 46.74 39.29 -6 5 8 7.66 2.51 -6 5 8 18.04 7.94 -6 5 8 11.08 2.69 -6 5 8 9.27 6.99 -6 5 8 -21.44 5.04 -6 5 8 10.99 6.12 -6 5 9 1.17 2.37 -6 5 9 1.90 2.44 -6 5 9 -75.87 7.32 -6 5 9 8.23 6.05 -6 5 10 1.01 2.37 -6 6 3 39.67 9.10 -6 6 3 27.04 7.77 -6 6 4 29.85 8.63 -6 6 4 5.32 7.24 -6 6 5 17.06 2.82 -6 6 5 30.35 8.37 -6 6 5 15.63 2.86 -6 6 5 28.82 7.84 -6 6 5 30.46 8.77 -6 6 5 30.18 8.47 -6 6 6 9.69 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245.02 22.45 0 5 2 112.15 15.09 0 5 2 50.59 26.12 0 5 3 390.20 28.94 0 5 3 389.67 101.76 0 5 3 359.89 26.75 0 5 3 383.29 100.19 0 5 3 747.70 56.33 0 5 3 429.55 32.41 0 5 3 246.22 66.93 0 5 3 622.86 47.86 0 5 3 358.03 27.56 0 5 3 225.48 62.45 0 5 4 245.02 18.80 0 5 4 249.01 66.35 0 5 4 250.87 19.13 0 5 4 328.65 86.52 0 5 4 434.61 32.65 0 5 4 181.21 50.95 0 5 4 357.23 27.32 0 5 4 176.29 50.79 0 5 5 390.20 29.04 0 5 5 79.97 25.86 0 5 5 392.86 29.21 0 5 5 195.17 53.54 0 5 5 634.56 46.41 0 5 5 287.43 77.36 0 5 5 670.72 48.79 0 5 6 12.77 4.31 0 5 6 27.55 4.83 0 5 6 29.54 9.53 0 5 6 38.13 9.48 0 5 7 69.00 7.08 0 5 7 73.95 7.34 0 5 7 93.49 11.83 0 5 7 85.58 11.10 0 5 8 20.42 4.67 0 5 8 25.14 4.87 0 5 8 45.89 10.27 0 5 8 27.27 9.51 0 5 9 26.59 5.16 0 5 9 25.83 5.13 0 5 9 71.99 11.78 0 5 9 72.87 11.71 0 5 10 1.88 4.47 0 5 10 29.42 11.78 0 5 10 11.77 10.86 0 5 11 43.39 12.81 0 5 11 33.14 11.81 0 5 12 10.85 12.17 0 5 12 6.79 11.53 0 5 13 32.07 12.15 0 5 13 2.29 11.78 0 5 14 23.92 11.13 0 5 14 15.09 14.68 0 6 0 736.93 56.06 0 6 0 656.36 169.77 0 6 0 927.58 69.77 0 6 0 511.98 133.61 0 6 1 960.55 72.22 0 6 1 415.73 108.98 0 6 1 977.30 73.67 0 6 1 419.32 110.40 0 6 1 1003.62 74.90 0 6 1 215.11 59.99 0 6 1 1009.87 75.75 0 6 1 355.10 94.67 0 6 2 167.91 13.65 0 6 2 244.62 23.45 0 6 2 463.32 120.38 0 6 2 82.83 7.73 0 6 2 618.34 48.37 0 6 2 204.87 57.58 0 6 2 355.77 29.63 0 6 2 270.55 24.25 0 6 2 198.62 56.77 0 6 2 677.77 52.08 0 6 2 327.98 27.97 0 6 2 245.02 67.82 0 6 3 165.52 13.27 0 6 3 255.26 68.46 0 6 3 165.12 13.15 0 6 3 272.14 73.12 0 6 3 343.54 28.70 0 6 3 268.29 22.36 0 6 3 132.12 41.28 0 6 3 188.79 19.24 0 6 3 257.52 21.90 0 6 3 131.79 41.31 0 6 4 93.52 8.51 0 6 4 709.28 182.14 0 6 4 84.33 7.92 0 6 4 272.28 72.67 0 6 4 350.18 26.78 0 6 4 161.40 47.17 0 6 4 427.56 32.15 0 6 4 294.21 79.66 0 6 5 30.99 4.99 0 6 5 33.12 17.92 0 6 5 35.84 5.23 0 6 5 67.84 25.91 0 6 5 132.95 13.92 0 6 5 49.42 23.72 0 6 5 -14.93 8.97 0 6 5 34.45 23.24 0 6 6 3.15 4.00 0 6 6 14.54 14.68 0 6 6 12.09 4.25 0 6 6 10.59 17.47 0 6 6 57.55 10.83 0 6 6 12.39 20.05 0 6 6 135.07 13.29 0 6 7 38.36 5.43 0 6 7 35.23 5.37 0 6 7 65.30 10.88 0 6 7 88.58 11.49 0 6 8 4.04 4.43 0 6 8 6.48 4.59 0 6 8 9.76 9.77 0 6 8 23.88 9.76 0 6 9 11.04 4.88 0 6 9 5.21 4.69 0 6 9 68.19 11.47 0 6 9 71.34 11.39 0 6 10 0.94 4.48 0 6 10 2.24 4.54 0 6 10 2.68 10.39 0 6 10 17.08 10.30 0 6 11 1.20 4.17 0 6 11 2.05 4.20 0 6 11 3.91 10.21 0 6 11 10.14 10.22 0 6 12 6.69 4.00 0 6 12 6.49 10.47 0 6 12 19.56 10.42 0 6 13 16.62 10.99 0 6 13 7.31 10.86 0 7 0 101.73 14.60 0 7 0 10.78 20.99 0 7 0 56.37 13.18 0 7 0 0.57 22.96 0 7 1 141.85 16.82 0 7 1 55.80 25.43 0 7 1 136.67 17.03 0 7 1 42.82 25.58 0 7 1 137.34 16.06 0 7 1 48.11 22.84 0 7 1 130.61 16.46 0 7 1 42.45 26.28 0 7 2 26.79 11.80 0 7 2 10.58 18.29 0 7 2 15.74 11.45 0 7 2 9.11 21.86 0 7 2 8.23 10.40 0 7 2 1.45 11.41 0 7 2 9.40 22.37 0 7 2 42.29 11.08 0 7 2 2.15 12.46 0 7 2 0.39 23.04 0 7 3 49.24 5.85 0 7 3 52.57 22.61 0 7 3 50.75 5.93 0 7 3 91.27 32.23 0 7 3 160.87 17.12 0 7 3 88.38 12.18 0 7 3 41.76 24.90 0 7 3 77.76 13.13 0 7 3 71.46 12.64 0 7 3 30.54 24.10 0 7 4 34.07 5.19 0 7 4 38.01 20.19 0 7 4 37.93 5.28 0 7 4 8.56 17.60 0 7 4 93.08 13.31 0 7 4 44.32 9.91 0 7 4 24.28 22.37 0 7 4 109.58 14.80 0 7 4 35.27 10.63 0 7 4 15.45 23.05 0 7 5 23.11 4.71 0 7 5 16.76 16.78 0 7 5 24.42 4.74 0 7 5 17.91 20.43 0 7 5 35.18 10.43 0 7 5 27.07 22.53 0 7 5 25.81 9.79 0 7 5 12.70 21.64 0 7 6 22.80 4.79 0 7 6 16.94 16.30 0 7 6 31.56 5.24 0 7 6 31.47 20.78 0 7 6 10.74 10.13 0 7 6 23.05 21.07 0 7 6 84.00 10.98 0 7 6 9.41 21.40 0 7 7 25.21 5.18 0 7 7 18.83 15.75 0 7 7 26.12 5.30 0 7 7 12.76 18.93 0 7 7 82.59 12.18 0 7 7 15.78 21.60 0 7 7 -38.91 9.88 0 7 8 46.21 6.32 0 7 8 52.70 6.67 0 7 8 11.02 19.90 0 7 8 62.43 11.45 0 7 8 155.68 15.13 0 7 9 9.22 4.65 0 7 9 21.98 5.24 0 7 9 21.83 10.29 0 7 9 9.68 10.19 0 7 10 43.39 6.01 0 7 10 46.16 6.17 0 7 10 52.62 10.86 0 7 10 50.76 11.11 0 7 11 1.47 4.02 0 7 11 1.47 3.86 0 7 11 25.61 10.04 0 7 11 6.94 9.87 0 7 12 9.22 4.06 0 7 12 4.57 3.81 0 7 12 18.68 9.52 0 7 12 16.18 9.90 0 7 13 6.06 3.80 0 7 13 8.41 3.93 0 7 14 6.16 3.65 0 8 0 147.04 17.12 0 8 0 291.69 78.32 0 8 0 333.96 29.24 0 8 0 60.74 27.96 0 8 1 8.09 11.18 0 8 1 -1.04 19.68 0 8 1 -2.88 11.37 0 8 1 12.30 22.14 0 8 1 10.07 10.71 0 8 1 61.82 25.46 0 8 1 28.50 11.69 0 8 1 6.72 22.43 0 8 2 13.01 11.80 0 8 2 16.38 18.40 0 8 2 5.82 11.56 0 8 2 30.79 23.61 0 8 2 12.43 10.63 0 8 2 5.12 12.59 0 8 2 25.45 23.69 0 8 2 -43.66 10.22 0 8 2 0.79 22.43 0 8 3 106.12 9.42 0 8 3 100.80 32.31 0 8 3 97.48 8.89 0 8 3 99.18 34.99 0 8 3 318.54 27.73 0 8 3 94.77 13.97 0 8 3 83.37 31.71 0 8 3 264.17 24.26 0 8 3 140.13 16.63 0 8 3 56.37 27.92 0 8 4 330.91 25.03 0 8 4 351.51 92.64 0 8 4 318.41 24.16 0 8 4 223.88 61.22 0 8 4 502.14 40.15 0 8 4 458.01 34.90 0 8 4 229.20 64.61 0 8 4 430.62 35.64 0 8 4 401.10 31.31 0 8 4 182.80 54.28 0 8 5 153.82 12.81 0 8 5 229.73 62.35 0 8 5 146.38 12.27 0 8 5 298.73 81.04 0 8 5 306.44 26.91 0 8 5 169.77 16.25 0 8 5 159.01 48.23 0 8 5 171.50 19.29 0 8 5 156.48 15.74 0 8 5 139.06 44.22 0 8 6 121.58 10.79 0 8 6 80.26 27.84 0 8 6 143.18 12.23 0 8 6 127.58 40.28 0 8 6 112.95 13.73 0 8 6 70.10 29.71 0 8 6 91.15 12.34 0 8 6 46.62 26.66 0 8 7 91.08 8.86 0 8 7 70.06 7.67 0 8 7 197.43 18.41 0 8 7 186.26 17.40 0 8 8 59.15 6.92 0 8 8 68.79 7.46 0 8 8 102.78 13.29 0 8 8 108.86 12.69 0 8 9 2.71 4.15 0 8 9 2.62 4.07 0 8 9 12.10 9.95 0 8 9 -96.44 11.07 0 8 10 14.92 4.29 0 8 10 12.42 4.31 0 8 10 5.66 9.54 0 8 10 76.35 11.05 0 8 11 4.79 3.95 0 8 11 16.42 4.27 0 8 11 19.28 9.32 0 8 11 17.67 10.00 0 8 12 2.87 3.64 0 8 12 8.90 3.90 0 8 13 -2.47 3.51 0 8 13 0.83 3.47 0 9 0 84.87 14.42 0 9 0 9.75 18.03 0 9 0 36.52 13.27 0 9 0 -0.23 22.73 0 9 1 2.07 11.59 0 9 1 -1.79 20.15 0 9 1 17.02 12.26 0 9 1 9.40 22.64 0 9 1 -3.51 10.97 0 9 1 23.28 22.89 0 9 1 57.10 12.35 0 9 1 12.97 23.40 0 9 2 24.28 12.58 0 9 2 19.66 20.69 0 9 2 32.51 13.02 0 9 2 26.34 23.88 0 9 2 30.17 12.08 0 9 2 8.77 23.03 0 9 2 -100.76 12.65 0 9 2 12.78 23.57 0 9 3 22.60 13.37 0 9 3 115.51 36.44 0 9 3 8.32 4.46 0 9 3 90.35 16.05 0 9 3 15.69 23.66 0 9 3 95.68 15.02 0 9 3 22.45 13.10 0 9 3 20.50 23.60 0 9 3 189.58 19.89 0 9 3 24.64 13.33 0 9 3 39.29 26.95 0 9 4 48.79 6.30 0 9 4 -2.05 20.49 0 9 4 27.48 5.19 0 9 4 -107.93 33.61 0 9 4 2.15 11.72 0 9 4 9.88 11.54 0 9 4 -12.08 24.81 0 9 4 13.93 12.19 0 9 4 4.12 11.42 0 9 4 6.89 25.31 0 9 5 -2.93 4.50 0 9 5 1.92 4.51 0 9 5 17.06 11.55 0 9 5 15.67 10.52 0 9 5 8.62 11.94 0 9 5 4.21 10.55 0 9 6 11.29 4.75 0 9 6 19.60 4.86 0 9 6 18.79 13.35 0 9 6 51.68 10.97 0 9 6 100.32 12.78 0 9 7 8.43 4.47 0 9 7 9.23 4.32 0 9 7 13.20 10.56 0 9 7 10.02 9.84 0 9 8 13.80 4.44 0 9 8 21.14 4.65 0 9 8 -2.66 10.00 0 9 8 -4.53 9.66 0 9 9 19.66 4.46 0 9 9 21.87 4.48 0 9 9 30.84 10.14 0 9 9 71.22 11.06 0 9 10 3.08 3.56 0 9 10 3.28 3.65 0 9 10 13.68 9.30 0 9 10 -26.38 8.31 0 9 11 1.21 3.46 0 9 11 4.97 3.55 0 9 12 3.98 3.45 0 9 12 3.02 3.54 0 10 0 200.88 20.89 0 10 0 193.84 21.02 0 10 1 26.16 12.17 0 10 1 9.64 12.00 0 10 1 21.36 11.28 0 10 1 57.93 11.68 0 10 2 20.74 12.72 0 10 2 48.46 13.79 0 10 2 19.58 11.77 0 10 2 -60.24 11.09 0 10 3 9.01 12.77 0 10 3 11.64 12.38 0 10 3 8.62 11.45 0 10 3 -10.34 12.76 0 10 3 34.10 11.76 0 10 3 -4.21 12.37 0 10 4 0.29 4.22 0 10 4 4.00 4.05 0 10 4 49.54 12.54 0 10 4 0.60 11.56 0 10 4 65.64 13.75 0 10 4 12.57 11.42 0 10 5 33.94 5.43 0 10 5 32.29 5.16 0 10 5 80.62 13.93 0 10 5 61.97 11.73 0 10 5 105.45 15.05 0 10 5 50.87 11.28 0 10 6 46.98 6.05 0 10 6 49.04 5.99 0 10 6 85.55 13.93 0 10 6 54.46 10.97 0 10 6 76.82 12.92 0 10 6 48.33 10.61 0 10 7 35.70 5.33 0 10 7 44.22 5.73 0 10 7 38.42 10.82 0 10 7 35.87 9.87 0 10 8 4.21 3.81 0 10 8 3.80 3.84 0 10 8 19.56 10.10 0 10 8 8.68 9.41 0 10 9 4.97 3.65 0 10 9 6.78 3.60 0 10 10 1.26 3.35 0 10 10 2.71 3.47 0 10 11 -1.67 3.28 0 10 11 -0.21 3.31 0 11 0 121.04 16.25 0 11 0 59.81 12.99 0 11 1 13.31 11.13 0 11 1 4.57 11.13 0 11 1 -1.69 10.44 0 11 1 -43.59 9.22 0 11 2 44.35 12.87 0 11 2 46.27 12.79 0 11 2 46.36 12.25 0 11 2 38.75 10.79 0 11 3 4.73 11.85 0 11 3 8.71 11.63 0 11 3 14.28 10.99 0 11 3 14.48 12.64 0 11 3 16.87 11.46 0 11 3 8.37 12.29 0 11 4 5.49 3.74 0 11 4 8.01 3.76 0 11 4 24.66 12.17 0 11 4 50.89 12.60 0 11 4 20.14 12.05 0 11 4 15.98 11.78 0 11 4 -0.91 11.22 0 11 5 12.19 3.90 0 11 5 10.36 3.80 0 11 5 25.45 11.12 0 11 5 5.03 10.82 0 11 5 18.25 10.79 0 11 5 0.54 10.24 0 11 6 9.40 3.75 0 11 6 23.49 4.45 0 11 6 7.42 10.43 0 11 6 15.52 10.06 0 11 6 2.71 9.86 0 11 6 -3.17 9.79 0 11 7 16.94 4.09 0 11 7 9.75 3.81 0 11 7 48.62 11.99 0 11 8 14.73 4.11 0 11 8 27.56 4.60 0 11 9 3.07 3.40 0 11 9 -3.34 3.32 0 11 10 5.94 3.66 0 11 10 1.76 3.35 0 12 0 89.42 14.17 0 12 0 162.33 18.04 0 12 1 11.40 10.73 0 12 1 6.21 10.80 0 12 1 3.33 9.63 0 12 1 -82.07 10.24 0 12 2 12.94 11.04 0 12 2 36.92 12.77 0 12 2 3.97 10.23 0 12 2 78.40 12.83 0 12 3 8.99 11.28 0 12 3 0.94 11.29 0 12 3 2.12 10.08 0 12 3 0.80 10.92 0 12 4 12.80 12.92 0 12 4 5.26 3.36 0 12 4 4.30 11.83 0 12 4 25.98 11.27 0 12 4 51.21 12.96 0 12 5 9.08 3.69 0 12 5 7.28 3.56 0 12 5 7.17 10.20 0 12 5 11.34 10.77 0 12 6 1.88 3.47 0 12 6 5.78 3.38 0 12 6 10.58 10.35 0 12 6 35.38 10.99 0 12 7 5.22 3.54 0 12 7 5.13 3.38 0 12 7 36.44 10.98 0 12 7 39.57 11.10 0 12 8 1.67 3.59 0 12 8 7.08 3.69 0 12 8 13.89 9.94 0 13 0 34.50 11.31 0 13 0 73.89 12.91 0 13 1 2.86 10.31 0 13 1 -1.95 9.39 0 13 1 -85.43 11.40 0 13 2 18.48 10.91 0 13 2 13.11 10.18 0 13 2 46.25 12.01 0 13 3 16.88 11.53 0 13 3 5.58 9.62 0 13 3 9.92 11.66 0 13 4 16.26 11.75 0 13 4 8.71 3.66 0 13 4 8.83 9.99 0 13 5 3.52 3.69 0 13 5 8.52 3.46 0 13 5 10.05 10.59 1 0 0 -4.29 22.44 1 0 0 151.03 23.60 1 0 1 7.09 18.08 1 0 1 -94.92 17.97 1 0 3 647.72 46.39 1 0 3 501.21 36.11 1 0 4 21.51 5.90 1 0 4 23.69 5.95 1 0 5 287.43 22.04 1 0 5 319.07 24.22 1 0 5 852.46 49.22 1 0 6 58.98 11.91 1 0 6 59.48 14.93 1 0 6 -83.58 12.39 1 0 6 148.90 15.67 1 0 7 2401.04 134.94 1 0 7 2149.77 120.88 1 0 8 183.33 21.52 1 0 8 183.20 20.25 1 0 9 621.13 40.92 1 0 9 538.04 35.88 1 0 10 438.06 34.14 1 0 10 523.81 36.53 1 0 11 1132.58 69.21 1 0 11 1103.86 66.73 1 0 12 816.83 54.61 1 1 0 240.37 17.67 1 1 0 234.25 17.24 1 1 1 1071.69 77.16 1 1 1 994.32 71.62 1 1 3 555.85 39.73 1 1 3 1099.21 78.76 1 1 4 152.62 12.81 1 1 4 81.40 9.23 1 1 5 -198.76 15.37 1 1 5 30.87 7.24 1 1 6 166.05 14.23 1 1 6 212.32 17.18 1 1 7 82.39 11.68 1 1 7 62.79 10.84 1 1 8 60.78 13.10 1 1 8 49.20 12.83 1 1 9 16.76 12.47 1 1 9 17.36 13.63 1 2 0 20.70 15.59 1 2 0 -139.73 16.09 1 2 0 892.88 65.58 1 2 0 961.21 70.44 1 2 1 468.51 34.13 1 2 1 1498.32 106.32 1 2 1 454.81 33.18 1 2 1 1333.47 94.62 1 2 2 300.99 22.33 1 2 2 8.82 5.18 1 2 2 291.95 21.74 1 2 2 -6.70 5.31 1 2 3 177.35 13.76 1 2 3 200.49 15.40 1 2 4 385.68 28.61 1 2 4 503.74 37.00 1 2 4 681.89 49.40 1 2 5 983.81 70.29 1 2 5 982.88 70.17 1 2 6 166.05 14.46 1 2 6 130.65 12.54 1 2 7 -40.03 8.56 1 2 7 111.97 11.75 1 2 8 237.44 19.12 1 2 8 191.58 16.42 1 2 9 167.38 15.79 1 2 9 203.14 17.87 1 2 10 68.93 12.67 1 2 10 50.84 14.04 1 2 11 24.70 14.15 1 2 11 29.41 14.64 1 2 12 17.56 14.00 1 2 12 -11.50 16.39 1 3 0 1986.24 140.66 1 3 0 582.58 150.23 1 3 0 2676.24 194.37 1 3 0 2109.88 149.30 1 3 0 3028.55 218.97 1 3 0 2811.85 203.41 1 3 1 1350.75 97.30 1 3 1 2548.61 180.28 1 3 1 1485.03 106.94 1 3 1 2335.89 165.25 1 3 2 626.05 45.51 1 3 2 661.02 48.01 1 3 3 225.61 17.20 1 3 3 237.44 17.99 1 3 4 57.69 6.29 1 3 4 60.22 6.38 1 3 4 86.46 12.67 1 3 4 76.46 13.10 1 3 5 428.36 31.71 1 3 5 466.11 34.38 1 3 5 524.74 38.62 1 3 5 515.84 37.98 1 3 6 49.91 6.19 1 3 6 9.58 8.78 1 3 6 14.40 8.74 1 3 7 21.44 8.69 1 3 7 10.24 8.21 1 3 8 105.19 11.15 1 3 8 68.19 9.86 1 3 9 -86.56 10.37 1 3 9 89.81 11.43 1 3 10 150.50 14.48 1 3 10 68.97 11.29 1 3 11 36.36 11.08 1 3 11 24.12 11.08 1 3 12 30.21 11.86 1 3 12 25.29 12.14 1 3 13 26.55 11.92 1 3 13 15.45 12.22 1 3 14 -12.17 11.79 1 3 14 3.50 12.61 1 4 0 568.22 43.82 1 4 0 264.30 70.49 1 4 0 536.71 39.07 1 4 0 739.06 55.82 1 4 0 236.51 64.24 1 4 0 510.65 37.19 1 4 0 855.52 63.72 1 4 0 809.92 60.60 1 4 1 39.29 5.06 1 4 1 -1.99 18.81 1 4 1 69.69 9.90 1 4 1 26.38 4.39 1 4 1 -12.00 18.65 1 4 1 91.03 11.08 1 4 1 289.43 24.26 1 4 1 259.38 22.32 1 4 2 72.11 6.94 1 4 2 72.80 6.91 1 4 3 35.87 5.15 1 4 3 33.46 5.05 1 4 4 14.49 4.63 1 4 4 17.20 4.72 1 4 4 56.01 13.48 1 4 4 38.18 13.16 1 4 5 168.84 13.59 1 4 5 171.50 13.73 1 4 5 199.56 17.80 1 4 5 196.90 17.72 1 4 6 66.65 7.05 1 4 6 50.11 6.14 1 4 6 85.38 10.85 1 4 6 76.60 10.65 1 4 7 34.94 5.32 1 4 7 31.38 5.00 1 4 7 69.68 10.28 1 4 7 65.89 9.97 1 4 8 46.05 5.87 1 4 8 33.90 9.39 1 4 8 25.21 9.06 1 4 9 34.18 9.25 1 4 9 3.59 9.04 1 4 10 43.63 9.33 1 4 10 41.21 10.05 1 4 11 -86.04 10.65 1 4 11 14.96 10.08 1 4 12 63.91 11.00 1 4 12 3.60 10.26 1 4 13 17.67 10.20 1 4 13 8.17 10.17 1 4 14 19.96 10.40 1 4 14 16.54 10.62 1 5 0 72.18 13.27 1 5 0 75.58 27.68 1 5 0 103.62 11.80 1 5 0 18.49 11.59 1 5 0 146.51 43.94 1 5 0 87.43 10.76 1 5 0 62.38 12.49 1 5 0 89.74 13.63 1 5 1 203.41 56.70 1 5 1 327.18 26.52 1 5 1 240.77 66.00 1 5 1 28.04 10.46 1 5 1 611.83 46.84 1 5 1 597.20 45.84 1 5 2 196.10 15.32 1 5 2 22.02 20.06 1 5 2 227.07 17.42 1 5 2 33.58 22.40 1 5 2 496.43 38.78 1 5 2 513.71 40.22 1 5 3 220.29 17.02 1 5 3 212.05 16.39 1 5 4 132.40 11.09 1 5 4 135.21 11.19 1 5 4 116.83 16.88 1 5 5 17.90 4.65 1 5 5 18.84 4.57 1 5 5 32.43 11.18 1 5 5 35.64 11.75 1 5 6 98.47 8.90 1 5 6 93.22 8.49 1 5 6 176.55 16.19 1 5 6 166.85 15.67 1 5 7 17.91 4.56 1 5 7 21.92 4.66 1 5 7 56.88 10.12 1 5 7 66.77 10.30 1 5 8 35.02 5.53 1 5 8 41.59 5.79 1 5 8 62.01 10.28 1 5 8 83.96 11.08 1 5 9 8.61 4.64 1 5 9 15.06 4.77 1 5 9 8.80 9.64 1 5 9 21.20 9.51 1 5 10 13.52 4.86 1 5 10 5.78 9.57 1 5 10 6.68 9.43 1 5 11 100.96 12.13 1 5 11 53.33 10.45 1 5 12 -62.22 9.24 1 5 12 34.99 9.54 1 5 13 -13.47 7.90 1 5 13 10.79 9.23 1 5 14 56.08 10.77 1 5 14 -5.02 10.54 1 6 0 194.90 19.73 1 6 0 -45.31 21.06 1 6 0 -29.36 9.67 1 6 0 82.24 14.40 1 6 0 104.52 35.23 1 6 0 102.79 12.50 1 6 0 257.65 23.39 1 6 0 232.13 21.24 1 6 1 162.86 47.76 1 6 1 57.22 12.02 1 6 1 233.59 22.79 1 6 1 254.73 69.68 1 6 1 -7.33 11.47 1 6 1 1154.65 85.64 1 6 1 912.69 68.26 1 6 2 46.94 5.77 1 6 2 57.21 24.29 1 6 2 42.05 5.42 1 6 2 53.33 26.51 1 6 2 168.58 17.26 1 6 2 180.81 18.16 1 6 3 237.05 18.21 1 6 3 7.99 17.62 1 6 3 219.90 16.99 1 6 3 37.88 22.72 1 6 4 220.29 17.08 1 6 4 214.05 16.61 1 6 5 40.32 5.49 1 6 5 35.92 5.15 1 6 5 34.29 12.80 1 6 5 65.89 13.63 1 6 6 1.73 4.04 1 6 6 2.52 3.96 1 6 6 17.14 10.50 1 6 6 11.91 10.58 1 6 7 6.68 4.30 1 6 7 2.14 4.10 1 6 7 167.65 15.93 1 6 7 166.45 15.73 1 6 8 48.41 6.37 1 6 8 43.11 6.03 1 6 8 80.49 11.45 1 6 8 62.37 10.84 1 6 9 120.72 10.95 1 6 9 125.81 11.16 1 6 9 153.69 15.25 1 6 9 176.16 16.42 1 6 10 41.33 6.42 1 6 10 50.39 6.56 1 6 10 47.32 10.73 1 6 10 51.42 10.59 1 6 11 23.77 5.28 1 6 11 25.85 5.15 1 6 11 39.82 10.18 1 6 11 33.29 9.56 1 6 12 12.51 4.20 1 6 12 -0.18 9.30 1 6 12 11.34 8.92 1 6 13 106.89 11.79 1 6 13 17.83 9.31 1 7 0 39.83 11.41 1 7 0 -48.95 20.26 1 7 0 34.06 9.52 1 7 0 -25.87 10.66 1 7 0 16.22 22.81 1 7 0 35.28 10.76 1 7 0 44.28 11.67 1 7 0 30.38 20.62 1 7 0 55.49 11.67 1 7 0 14.62 21.23 1 7 1 23.03 11.91 1 7 1 78.80 29.49 1 7 1 -84.49 11.03 1 7 1 39.46 11.86 1 7 1 65.74 29.08 1 7 1 -0.04 10.53 1 7 1 14.03 18.60 1 7 1 17.26 10.27 1 7 2 12.25 4.39 1 7 2 34.91 21.86 1 7 2 9.68 3.91 1 7 2 45.65 25.41 1 7 2 26.23 10.94 1 7 2 18.15 10.92 1 7 3 280.52 21.31 1 7 3 198.76 55.05 1 7 3 276.40 20.95 1 7 3 219.63 61.58 1 7 3 550.01 43.06 1 7 3 508.92 40.65 1 7 4 56.01 6.32 1 7 4 -7.16 17.06 1 7 4 49.72 5.87 1 7 4 27.09 21.42 1 7 5 103.31 9.30 1 7 5 118.32 10.19 1 7 5 79.17 15.46 1 7 5 -81.08 12.71 1 7 6 72.10 7.46 1 7 6 77.31 7.71 1 7 6 103.73 14.45 1 7 6 186.66 17.93 1 7 7 41.17 5.97 1 7 7 33.41 5.55 1 7 7 68.85 12.09 1 7 7 74.84 12.58 1 7 8 2.31 4.79 1 7 8 12.29 4.78 1 7 8 32.07 10.68 1 7 8 43.45 11.08 1 7 9 80.25 8.45 1 7 9 83.29 8.42 1 7 9 137.34 14.66 1 7 9 129.37 14.15 1 7 10 4.69 4.55 1 7 10 4.70 4.33 1 7 10 5.62 9.62 1 7 10 19.81 9.68 1 7 11 3.73 4.09 1 7 11 3.10 4.06 1 7 11 11.28 9.15 1 7 11 1.09 9.09 1 7 12 7.94 3.99 1 7 12 1.06 3.70 1 7 12 9.71 8.81 1 7 12 -6.09 8.94 1 7 13 13.41 4.15 1 7 13 2.14 3.50 1 7 14 5.27 3.68 1 8 0 10.85 11.14 1 8 0 29.94 19.56 1 8 0 17.88 10.71 1 8 0 35.16 11.02 1 8 0 27.95 23.47 1 8 0 6.82 11.14 1 8 0 8.79 10.81 1 8 0 13.37 20.19 1 8 0 5.08 10.50 1 8 0 13.33 20.97 1 8 1 269.35 25.21 1 8 1 138.66 41.75 1 8 1 169.91 19.41 1 8 1 89.25 33.28 1 8 1 276.53 24.70 1 8 1 11.71 17.54 1 8 1 276.80 24.77 1 8 1 35.56 24.36 1 8 2 71.38 28.08 1 8 2 64.67 28.27 1 8 2 101.48 14.62 1 8 2 15.21 23.23 1 8 2 94.61 14.85 1 8 3 41.29 5.61 1 8 3 50.31 23.20 1 8 3 45.81 5.80 1 8 3 48.09 26.10 1 8 3 176.02 18.51 1 8 3 139.46 16.95 1 8 4 1.94 4.37 1 8 4 22.14 19.16 1 8 4 7.35 4.30 1 8 4 19.34 23.17 1 8 4 23.35 11.56 1 8 4 52.42 12.43 1 8 5 27.75 5.30 1 8 5 -1.48 18.07 1 8 5 26.76 5.07 1 8 5 -78.71 25.85 1 8 5 62.10 15.49 1 8 5 25.86 14.49 1 8 6 4.71 4.69 1 8 6 4.64 4.49 1 8 6 23.52 13.29 1 8 6 113.68 14.65 1 8 7 20.06 5.20 1 8 7 17.66 4.91 1 8 7 39.70 11.99 1 8 7 -135.47 13.92 1 8 8 -4.04 4.50 1 8 8 2.08 4.24 1 8 8 53.54 11.55 1 8 8 114.07 13.47 1 8 9 1.41 4.18 1 8 9 2.43 4.02 1 8 9 18.76 10.26 1 8 9 39.02 10.90 1 8 10 13.15 4.47 1 8 10 11.74 4.27 1 8 10 4.15 9.55 1 8 10 26.26 10.13 1 8 11 6.21 3.96 1 8 11 9.46 3.96 1 8 11 18.35 9.20 1 8 11 17.76 9.66 1 8 12 9.00 4.04 1 8 12 7.49 3.72 1 8 13 6.29 3.80 1 8 13 12.39 3.84 1 9 0 149.83 17.99 1 9 0 145.98 43.85 1 9 0 65.49 12.74 1 9 0 243.16 23.23 1 9 0 -1.53 11.70 1 9 0 96.63 35.54 1 9 0 176.95 19.01 1 9 0 65.46 27.79 1 9 0 174.29 18.88 1 9 0 53.66 26.79 1 9 1 9.79 12.56 1 9 1 43.54 24.16 1 9 1 -124.76 14.20 1 9 1 9.42 23.23 1 9 1 25.06 11.50 1 9 1 -86.79 27.16 1 9 1 8.18 11.56 1 9 1 5.11 22.24 1 9 2 44.96 24.60 1 9 2 152.76 18.93 1 9 2 53.86 27.61 1 9 2 100.45 15.13 1 9 2 25.29 22.85 1 9 2 160.07 18.96 1 9 2 8.11 23.69 1 9 3 15.45 4.92 1 9 3 66.30 27.89 1 9 3 18.67 4.89 1 9 3 19.88 24.34 1 9 3 32.69 12.02 1 9 3 6.63 23.00 1 9 3 39.83 12.85 1 9 4 38.09 5.97 1 9 4 6.42 22.11 1 9 4 26.40 5.31 1 9 4 34.62 27.07 1 9 4 26.48 11.77 1 9 4 91.24 14.04 1 9 5 13.21 4.88 1 9 5 10.72 4.54 1 9 5 51.20 13.31 1 9 5 11.40 15.53 1 9 5 -2.08 14.53 1 9 6 6.25 4.53 1 9 6 6.25 4.28 1 9 6 11.60 14.03 1 9 6 6.94 13.81 1 9 7 10.53 4.53 1 9 7 16.33 4.53 1 9 7 25.73 12.27 1 9 7 42.14 12.25 1 9 8 29.00 5.05 1 9 8 27.93 4.84 1 9 8 37.77 11.00 1 9 8 32.77 9.65 1 9 9 12.52 4.25 1 9 9 13.96 4.08 1 9 9 30.22 10.22 1 9 9 -47.48 9.48 1 9 10 2.48 3.83 1 9 10 4.76 3.59 1 9 10 -3.64 9.26 1 9 10 64.87 10.87 1 9 11 8.74 3.80 1 9 11 4.07 3.53 1 9 12 0.69 3.50 1 9 12 -0.64 3.40 1 10 0 2.05 11.67 1 10 0 1.87 11.61 1 10 0 37.89 12.47 1 10 0 2.36 12.45 1 10 0 3.57 11.08 1 10 0 9.52 11.01 1 10 1 25.98 12.81 1 10 1 -70.83 11.56 1 10 1 4.15 11.01 1 10 1 13.73 11.37 1 10 2 31.14 13.36 1 10 2 66.73 13.33 1 10 2 22.81 11.76 1 10 2 28.86 12.15 1 10 3 0.75 4.02 1 10 3 1.41 11.01 1 10 3 20.70 11.91 1 10 4 9.81 4.36 1 10 4 15.83 4.29 1 10 4 56.02 12.66 1 10 4 72.87 12.24 1 10 5 11.12 4.33 1 10 5 3.19 3.92 1 10 5 40.64 11.94 1 10 5 -12.57 9.29 1 10 6 3.56 4.04 1 10 6 4.57 3.79 1 10 6 25.23 13.79 1 10 6 9.94 13.04 1 10 7 6.77 4.07 1 10 7 15.55 4.00 1 10 7 -5.13 12.02 1 10 7 -1.83 11.42 1 10 8 3.36 3.87 1 10 8 2.86 3.51 1 10 8 6.85 10.80 1 10 8 15.26 10.88 1 10 9 9.88 3.89 1 10 9 4.42 3.55 1 10 10 3.28 3.55 1 10 10 2.02 3.32 1 10 11 2.26 3.53 1 10 11 1.60 3.28 1 11 0 13.28 11.33 1 11 0 -4.89 11.81 1 11 0 16.42 11.48 1 11 0 11.65 10.31 1 11 0 13.81 10.36 1 11 1 36.02 12.51 1 11 1 35.01 10.94 1 11 1 10.94 10.67 1 11 1 4.94 10.74 1 11 2 27.77 12.32 1 11 2 -57.06 10.40 1 11 2 25.06 11.02 1 11 2 20.93 11.29 1 11 3 194.24 22.72 1 11 3 79.54 13.56 1 11 3 64.98 13.18 1 11 4 7.59 3.90 1 11 4 6.88 3.57 1 11 4 32.98 11.35 1 11 4 -57.29 9.33 1 11 5 28.78 4.97 1 11 5 29.53 4.59 1 11 5 58.42 12.21 1 11 5 77.10 12.35 1 11 6 1.53 3.68 1 11 6 8.57 3.60 1 11 6 24.77 10.61 1 11 6 8.22 12.41 1 11 6 3.52 12.66 1 11 7 7.43 3.86 1 11 7 3.42 3.40 1 11 8 6.10 3.61 1 11 8 2.21 3.32 1 11 9 4.57 3.84 1 11 9 4.42 3.47 1 11 10 -5.50 3.51 1 11 10 7.21 3.71 1 12 0 -0.19 10.32 1 12 0 4.82 10.91 1 12 0 -1.00 9.64 1 12 0 3.10 10.00 1 12 1 19.05 11.25 1 12 1 66.94 12.74 1 12 1 17.54 10.35 1 12 1 29.57 11.69 1 12 2 5.40 11.10 1 12 2 -89.66 11.17 1 12 2 -4.59 9.93 1 12 2 0.77 10.37 1 12 3 81.36 14.24 1 12 3 14.31 10.52 1 12 3 90.47 13.68 1 12 4 -0.58 3.39 1 12 4 0.63 3.12 1 12 4 5.64 9.72 1 12 4 -85.37 10.28 1 12 5 -0.76 3.35 1 12 5 -5.28 3.02 1 12 5 18.09 10.22 1 12 5 69.31 12.23 1 12 6 5.93 3.53 1 12 6 4.86 3.26 1 12 6 43.74 11.03 1 12 6 46.90 12.60 1 12 7 -0.73 3.37 1 12 7 2.14 3.22 1 12 7 -0.65 9.36 1 12 8 6.92 3.97 1 12 8 7.57 3.76 1 13 0 -7.67 10.03 1 13 0 2.95 10.98 1 13 0 5.60 9.76 1 13 1 7.22 10.34 1 13 1 61.45 13.43 1 13 1 4.04 9.76 1 13 2 6.05 10.56 1 13 2 9.89 9.66 1 13 3 16.11 10.94 1 13 3 8.10 9.92 1 13 4 -0.55 3.08 1 13 4 3.35 9.54 1 13 5 2.33 3.61 1 13 5 2.77 3.43 1 13 5 14.61 10.32 2 0 0 590.42 42.57 2 0 0 656.63 45.52 2 0 1 -14.24 21.79 2 0 1 -109.90 23.01 2 0 2 83.76 19.60 2 0 2 -75.97 19.40 2 0 6 250.74 19.62 2 0 6 119.41 11.09 2 0 7 13.09 7.30 2 0 7 27.44 6.38 2 0 8 53.25 8.55 2 0 8 42.65 6.93 2 0 9 39.74 9.13 2 0 9 19.46 6.94 2 0 10 -0.89 10.42 2 0 10 10.02 8.32 2 0 11 13.00 11.93 2 0 11 23.62 10.24 2 0 11 -499.22 32.52 2 0 12 52.09 14.27 2 0 12 73.61 13.29 2 1 0 601.72 43.42 2 1 0 4191.84 235.45 2 1 0 530.86 38.36 2 1 0 4385.95 246.22 2 1 1 4.34 3.17 2 1 1 157.68 29.62 2 1 1 4.67 3.26 2 1 1 22.60 27.52 2 1 2 9999.00 555.59 2 1 2 4267.62 239.31 2 1 6 94.10 9.13 2 1 6 125.78 10.33 2 1 6 127.32 13.37 2 1 6 145.05 14.86 2 1 7 16.09 7.20 2 1 7 -69.16 7.39 2 1 7 11.26 7.49 2 1 7 17.95 8.88 2 1 8 42.37 9.20 2 1 8 56.77 8.30 2 1 8 51.65 7.59 2 1 8 47.06 8.67 2 1 9 24.60 10.56 2 1 9 15.52 6.77 2 1 9 15.62 8.34 2 1 10 112.23 10.97 2 1 10 138.66 13.67 2 1 11 32.32 8.83 2 1 11 41.00 10.86 2 1 12 31.52 9.94 2 1 12 18.21 11.94 2 1 13 27.64 10.27 2 1 13 25.58 12.35 2 1 14 17.28 10.18 2 1 14 10.98 13.31 2 1 15 2.90 10.53 2 2 0 85.30 7.13 2 2 0 89.27 7.39 2 2 1 387.01 28.30 2 2 1 412.00 30.07 2 2 2 228.67 17.18 2 2 2 252.73 18.91 2 2 3 223.75 16.98 2 2 3 226.01 17.12 2 2 6 356.30 28.41 2 2 7 76.19 11.01 2 2 7 87.63 12.56 2 2 8 93.50 10.60 2 2 8 83.38 11.01 2 2 9 39.61 7.97 2 2 9 21.19 8.91 2 2 10 98.30 10.57 2 2 10 118.63 12.74 2 2 11 25.94 8.31 2 2 11 36.15 10.17 2 2 12 19.68 8.64 2 2 12 41.28 10.87 2 2 13 20.45 8.90 2 2 13 19.86 10.99 2 2 14 -0.94 8.70 2 2 14 1.26 10.85 2 3 1 3.14 3.52 2 3 1 4.60 3.52 2 3 2 229.60 17.35 2 3 2 293.81 21.88 2 3 3 -14.03 3.76 2 3 3 7.65 4.15 2 3 3 -2.39 7.16 2 3 4 407.22 30.10 2 3 4 619.14 44.23 2 3 4 365.87 27.23 2 3 4 1212.88 86.11 2 3 5 347.66 26.03 2 3 5 339.55 25.43 2 3 6 113.96 10.05 2 3 7 -24.34 10.17 2 3 7 128.12 15.08 2 3 8 171.10 15.13 2 3 8 139.99 14.03 2 3 9 32.94 8.92 2 3 9 37.68 9.26 2 3 10 60.58 9.78 2 3 10 50.97 9.72 2 3 11 40.67 9.15 2 3 11 58.50 10.99 2 3 12 -3.86 8.27 2 3 12 -7.05 9.99 2 3 13 20.02 8.47 2 3 13 37.27 10.42 2 3 14 3.38 7.97 2 3 14 11.30 9.94 2 4 0 16.33 14.98 2 4 0 18.92 13.23 2 4 0 206.87 19.12 2 4 0 283.05 23.89 2 4 1 54.77 5.74 2 4 1 54.83 12.92 2 4 1 36.63 5.00 2 4 1 63.26 11.03 2 4 2 108.11 9.21 2 4 2 512.78 37.48 2 4 2 228.80 17.43 2 4 2 560.77 40.60 2 4 3 32.09 4.84 2 4 3 206.20 15.93 2 4 3 17.47 4.61 2 4 3 121.51 10.46 2 4 4 2.47 4.23 2 4 4 -5.80 6.04 2 4 4 7.34 4.27 2 4 4 -10.25 5.56 2 4 5 7.16 4.30 2 4 5 15.29 4.43 2 4 6 3.43 4.24 2 4 6 7.91 4.32 2 4 7 90.24 8.40 2 4 7 79.62 7.73 2 4 7 93.97 14.29 2 4 7 91.49 14.24 2 4 8 24.64 5.01 2 4 8 40.06 9.87 2 4 8 37.32 11.24 2 4 9 -24.00 8.74 2 4 9 81.98 11.60 2 4 10 71.57 10.49 2 4 10 46.33 10.15 2 4 11 44.47 9.66 2 4 11 47.86 10.16 2 4 12 38.78 9.32 2 4 12 41.53 9.62 2 4 13 -0.28 8.03 2 4 13 6.80 8.32 2 4 14 7.41 7.76 2 4 14 -2.98 8.50 2 5 0 41.57 10.40 2 5 0 164.59 15.06 2 5 0 36.47 10.87 2 5 0 19.54 10.57 2 5 1 59.99 6.08 2 5 1 101.45 11.20 2 5 1 38.67 5.20 2 5 1 119.71 11.73 2 5 1 131.78 15.53 2 5 1 124.77 14.48 2 5 2 149.17 12.02 2 5 2 486.99 35.44 2 5 2 165.65 13.11 2 5 2 465.32 33.91 2 5 3 28.68 4.89 2 5 3 101.48 10.14 2 5 3 31.20 4.86 2 5 3 85.83 9.38 2 5 4 389.67 29.00 2 5 4 -7.33 8.57 2 5 4 377.04 28.07 2 5 5 8.51 4.08 2 5 5 6.08 4.06 2 5 6 44.59 5.60 2 5 6 35.43 5.14 2 5 7 8.02 4.19 2 5 7 8.28 4.30 2 5 7 6.72 12.73 2 5 7 17.56 13.17 2 5 8 18.41 4.81 2 5 8 12.01 4.57 2 5 8 51.52 12.30 2 5 8 46.78 12.56 2 5 9 30.83 5.73 2 5 9 30.39 5.69 2 5 9 111.48 13.23 2 5 9 69.17 12.03 2 5 10 99.15 9.69 2 5 10 61.82 10.53 2 5 10 150.23 15.10 2 5 11 12.40 8.53 2 5 11 14.19 9.56 2 5 12 25.55 8.88 2 5 12 10.12 8.66 2 5 13 1.78 8.39 2 5 13 -7.39 8.33 2 6 0 609.96 44.21 2 6 0 195.30 56.40 2 6 0 1074.35 81.70 2 6 0 875.33 62.86 2 6 0 1055.87 78.72 2 6 0 1059.99 78.81 2 6 1 225.21 17.79 2 6 1 207.40 16.96 2 6 1 242.90 22.06 2 6 1 203.41 18.93 2 6 2 66.77 6.79 2 6 2 534.18 39.05 2 6 2 76.96 7.25 2 6 2 341.81 25.78 2 6 3 32.90 4.95 2 6 3 91.52 11.36 2 6 3 28.65 4.66 2 6 3 80.92 10.76 2 6 4 15.22 4.18 2 6 4 16.88 4.25 2 6 5 2.84 3.99 2 6 5 6.45 4.00 2 6 6 13.19 4.30 2 6 6 15.02 4.38 2 6 7 45.23 6.09 2 6 7 48.58 6.15 2 6 7 46.47 14.34 2 6 7 94.45 17.26 2 6 8 119.99 10.82 2 6 8 123.15 11.03 2 6 8 98.53 15.36 2 6 8 137.47 17.19 2 6 9 15.48 5.24 2 6 9 8.03 5.05 2 6 9 29.69 11.73 2 6 9 46.20 12.12 2 6 10 1.05 4.76 2 6 10 4.17 4.55 2 6 10 32.53 10.72 2 6 10 43.33 10.68 2 6 11 18.59 5.09 2 6 11 18.24 4.59 2 6 11 66.78 10.25 2 6 11 7.09 8.99 2 6 12 9.73 4.25 2 6 12 -120.81 11.47 2 6 12 12.85 8.66 2 6 13 76.60 9.83 2 6 13 14.12 9.13 2 7 0 62.82 13.13 2 7 0 10.87 21.47 2 7 0 90.62 9.85 2 7 0 19.33 12.82 2 7 0 7.55 22.68 2 7 0 73.97 10.02 2 7 0 70.38 12.53 2 7 0 22.23 10.08 2 7 1 40.97 7.52 2 7 1 18.03 22.20 2 7 1 50.17 8.81 2 7 1 53.35 12.18 2 7 1 65.56 11.67 2 7 2 202.08 15.81 2 7 2 318.94 24.79 2 7 2 193.17 15.17 2 7 2 259.51 20.73 2 7 2 462.66 37.08 2 7 2 437.80 35.08 2 7 3 10.15 4.18 2 7 3 7.95 9.89 2 7 3 19.62 4.40 2 7 3 -14.82 9.82 2 7 4 80.34 7.70 2 7 4 73.88 7.29 2 7 5 46.62 5.97 2 7 5 52.54 6.30 2 7 6 15.33 4.84 2 7 6 17.26 4.82 2 7 7 59.28 7.05 2 7 7 65.29 7.34 2 7 8 3.61 4.67 2 7 8 -3.16 4.59 2 7 8 -2.75 13.87 2 7 8 24.24 14.12 2 7 9 0.25 4.57 2 7 9 -0.11 4.42 2 7 9 25.21 11.81 2 7 9 33.53 12.27 2 7 10 10.64 4.67 2 7 10 4.47 4.21 2 7 10 14.15 10.49 2 7 10 21.91 10.35 2 7 11 -1.09 4.12 2 7 11 1.71 3.88 2 7 11 16.13 9.94 2 7 11 13.61 9.31 2 7 12 -1.37 3.91 2 7 12 5.28 3.72 2 7 12 18.13 9.37 2 7 12 8.88 9.55 2 7 13 3.85 3.76 2 7 13 -0.49 3.33 2 7 14 5.60 3.68 2 8 0 21.88 12.37 2 8 0 14.74 23.11 2 8 0 18.88 7.97 2 8 0 33.44 13.28 2 8 0 42.68 26.46 2 8 0 33.62 8.89 2 8 0 41.09 12.00 2 8 0 38.63 10.95 2 8 1 41.33 21.43 2 8 1 76.31 9.16 2 8 1 19.14 23.72 2 8 1 30.87 8.98 2 8 1 25.65 11.77 2 8 1 30.76 11.10 2 8 2 27.87 5.21 2 8 2 32.29 22.22 2 8 2 -88.74 9.22 2 8 2 27.56 4.92 2 8 2 19.46 23.08 2 8 2 23.20 9.89 2 8 2 88.49 13.81 2 8 2 81.52 13.06 2 8 3 28.54 5.15 2 8 3 34.49 11.47 2 8 3 21.99 4.92 2 8 3 -5.65 11.60 2 8 3 32.11 11.54 2 8 3 18.03 11.64 2 8 4 25.07 5.10 2 8 4 29.67 5.31 2 8 5 20.46 5.08 2 8 5 20.99 5.04 2 8 6 5.71 4.66 2 8 6 3.92 4.55 2 8 7 9.59 4.85 2 8 7 7.62 4.69 2 8 8 24.70 5.26 2 8 8 31.14 5.30 2 8 8 15.40 13.51 2 8 8 6.49 14.33 2 8 9 -0.74 4.24 2 8 9 -0.55 3.90 2 8 9 0.93 11.87 2 8 9 6.18 12.11 2 8 10 17.92 4.72 2 8 10 18.17 4.45 2 8 10 21.63 10.59 2 8 10 15.58 10.74 2 8 11 -0.42 3.91 2 8 11 1.04 3.53 2 8 11 18.03 9.66 2 8 11 16.11 10.57 2 8 12 5.65 3.82 2 8 12 0.95 3.48 2 8 13 2.52 3.77 2 8 13 -0.15 3.50 2 9 0 38.10 13.63 2 9 0 27.73 25.59 2 9 0 105.10 11.38 2 9 0 54.59 14.21 2 9 0 55.52 29.79 2 9 0 91.43 11.46 2 9 0 37.11 12.50 2 9 0 56.68 12.30 2 9 1 104.52 35.62 2 9 1 97.05 11.01 2 9 1 145.31 19.18 2 9 1 52.74 29.17 2 9 1 90.84 12.07 2 9 1 239.04 23.76 2 9 1 285.70 25.79 2 9 2 60.07 27.36 2 9 2 105.91 12.00 2 9 2 37.56 27.91 2 9 2 33.73 11.58 2 9 2 115.05 15.98 2 9 2 112.10 15.20 2 9 3 103.17 9.59 2 9 3 -142.79 12.84 2 9 3 103.59 9.62 2 9 3 -6.37 11.83 2 9 3 214.18 21.19 2 9 3 202.48 20.67 2 9 4 10.22 4.67 2 9 4 7.91 4.62 2 9 4 32.31 12.67 2 9 5 16.03 4.78 2 9 5 17.97 4.71 2 9 6 27.91 5.13 2 9 6 20.10 4.72 2 9 7 15.42 4.57 2 9 7 13.11 4.28 2 9 8 9.91 4.25 2 9 8 9.17 3.93 2 9 8 23.65 13.55 2 9 8 94.29 15.13 2 9 9 3.78 3.92 2 9 9 16.35 4.01 2 9 9 1.03 12.16 2 9 9 -3.33 12.66 2 9 10 4.89 3.70 2 9 10 1.76 3.44 2 9 10 16.05 13.27 2 9 11 5.91 3.75 2 9 11 2.35 3.37 2 9 12 2.06 3.67 2 9 12 3.23 3.30 2 10 0 3.07 12.75 2 10 0 15.32 8.15 2 10 0 11.95 11.54 2 10 0 0.79 9.18 2 10 0 12.59 11.91 2 10 0 14.19 10.49 2 10 1 38.97 13.17 2 10 1 30.35 8.81 2 10 1 52.78 14.05 2 10 1 -0.88 10.03 2 10 1 29.85 13.04 2 10 1 44.09 11.69 2 10 2 22.97 9.85 2 10 2 7.87 11.14 2 10 2 79.05 14.05 2 10 2 62.58 12.86 2 10 3 -0.54 4.04 2 10 3 13.71 4.25 2 10 3 34.77 11.52 2 10 3 31.84 11.00 2 10 4 8.42 4.28 2 10 4 11.04 4.10 2 10 4 16.80 10.93 2 10 4 18.37 10.56 2 10 5 5.25 3.92 2 10 5 6.15 3.80 2 10 6 9.86 3.95 2 10 6 2.80 3.70 2 10 7 1.85 3.71 2 10 7 -2.93 3.40 2 10 8 9.75 3.89 2 10 8 7.23 3.60 2 10 8 12.75 13.93 2 10 8 60.96 12.91 2 10 9 7.60 3.87 2 10 9 12.62 3.76 2 10 10 3.49 3.46 2 10 10 0.25 3.24 2 10 11 4.53 3.61 2 10 11 1.05 3.27 2 11 0 25.30 12.03 2 11 0 27.51 8.59 2 11 0 36.51 11.81 2 11 0 20.02 9.72 2 11 0 36.48 12.56 2 11 0 46.89 11.23 2 11 1 6.54 11.85 2 11 1 7.24 8.89 2 11 1 18.45 12.01 2 11 1 3.75 10.27 2 11 1 20.65 11.64 2 11 1 26.27 10.53 2 11 2 1.24 9.22 2 11 2 -12.01 11.09 2 11 2 23.45 10.90 2 11 2 8.12 10.37 2 11 3 11.92 3.81 2 11 3 24.75 10.62 2 11 3 21.55 10.01 2 11 4 4.36 3.71 2 11 4 0.65 3.30 2 11 4 6.09 9.95 2 11 4 4.16 10.05 2 11 5 5.55 3.68 2 11 5 1.22 3.31 2 11 5 6.19 10.01 2 11 6 6.34 3.55 2 11 6 3.94 3.27 2 11 7 6.07 3.53 2 11 7 10.75 3.51 2 11 8 0.02 3.37 2 11 8 -0.85 3.14 2 11 9 12.91 4.19 2 11 9 18.77 3.99 2 12 0 74.96 14.04 2 12 0 48.93 12.39 2 12 0 46.08 13.03 2 12 0 57.37 11.84 2 12 1 58.82 13.37 2 12 1 54.64 13.67 2 12 1 58.75 13.02 2 12 1 65.52 12.30 2 12 2 39.82 13.97 2 12 2 25.67 11.14 2 12 2 56.37 12.22 2 12 3 11.96 3.58 2 12 3 19.24 10.05 2 12 3 12.33 10.32 2 12 4 1.04 3.34 2 12 4 1.18 3.04 2 12 4 16.15 10.08 2 12 4 17.40 10.74 2 12 5 -1.48 3.31 2 12 5 7.47 3.20 2 12 5 34.57 10.60 2 12 5 30.80 12.08 2 12 6 3.29 3.39 2 12 6 4.39 3.18 2 12 6 2.21 9.29 2 12 7 2.56 3.43 2 12 7 4.54 3.19 2 13 0 14.46 10.93 2 13 0 27.83 11.59 2 13 0 26.47 11.77 2 13 1 3.10 10.81 2 13 1 5.72 10.87 2 13 1 -3.39 10.56 2 13 2 6.11 10.51 2 13 2 13.03 10.58 2 13 3 6.81 9.62 2 13 4 6.86 10.00 3 0 0 14.05 25.10 3 0 0 15.12 25.15 3 0 1 834.25 52.67 3 0 1 772.69 50.35 3 0 2 24.44 21.99 3 0 2 -22.91 21.66 3 0 3 53.09 22.26 3 0 3 60.80 20.63 3 0 4 1820.06 104.07 3 0 9 103.09 11.76 3 0 9 71.86 8.81 3 0 10 13.89 8.24 3 0 10 8.26 6.39 3 0 11 129.64 12.47 3 0 11 108.74 10.20 3 0 12 -0.64 8.15 3 0 12 1.04 6.53 3 0 13 7.65 8.70 3 0 13 14.41 6.69 3 0 14 8.43 9.02 3 0 14 6.23 6.80 3 1 0 435.67 31.55 3 1 0 3358.26 189.85 3 1 0 392.20 28.48 3 1 0 2811.85 160.20 3 1 1 304.32 22.30 3 1 1 2544.62 145.05 3 1 1 224.28 16.63 3 1 1 2541.96 145.18 3 1 2 1012.40 63.20 3 1 2 910.83 58.05 3 1 3 4088.14 229.07 3 1 3 4592.02 256.59 3 1 4 2619.07 148.10 3 1 4 3527.10 197.83 3 1 5 2809.19 158.61 3 1 5 3132.25 175.89 3 1 6 82.25 20.83 3 1 9 57.10 8.69 3 1 9 49.58 6.83 3 1 9 61.33 9.60 3 1 9 60.92 11.95 3 1 10 18.73 7.39 3 1 10 15.77 5.63 3 1 10 20.49 7.80 3 1 10 24.71 9.54 3 1 11 13.16 8.12 3 1 11 11.36 6.10 3 1 11 2.07 7.17 3 1 11 6.15 8.59 3 1 12 13.29 9.06 3 1 12 5.80 6.68 3 1 12 6.84 6.87 3 1 12 14.29 8.53 3 1 13 -3.44 9.82 3 1 13 10.23 7.42 3 1 13 -1.43 6.77 3 1 13 6.77 8.21 3 1 14 -2.19 9.78 3 1 14 -3.04 7.94 3 1 14 3.20 6.69 3 1 14 2.53 8.40 3 2 0 214.98 15.97 3 2 0 2165.72 127.24 3 2 0 154.49 11.78 3 2 0 2281.38 134.01 3 2 1 14.40 3.37 3 2 1 29.51 4.07 3 2 2 402.03 29.47 3 2 2 417.85 30.67 3 2 3 358.03 26.47 3 2 3 347.66 25.74 3 2 8 -5.47 4.13 3 2 9 44.64 7.30 3 2 9 30.64 5.25 3 2 9 28.50 10.62 3 2 9 53.63 13.99 3 2 10 41.92 8.11 3 2 10 32.41 6.40 3 2 10 24.75 9.29 3 2 10 38.83 11.48 3 2 11 9.23 8.88 3 2 11 13.09 6.86 3 2 11 7.18 8.17 3 2 11 35.72 10.17 3 2 12 16.76 7.67 3 2 12 14.70 8.83 3 2 13 16.13 7.20 3 2 13 21.46 8.66 3 2 14 -2.75 6.83 3 2 14 -6.09 8.30 3 3 0 91.56 7.71 3 3 0 104.30 8.64 3 3 1 567.16 41.25 3 3 1 408.42 29.97 3 3 2 39.86 4.98 3 3 2 41.17 5.15 3 3 3 34.19 4.90 3 3 3 42.92 5.34 3 3 4 286.90 21.60 3 3 4 312.96 23.44 3 3 5 16.51 4.03 3 3 5 61.18 6.27 3 3 6 108.33 9.72 3 3 9 24.97 13.07 3 3 10 49.68 11.25 3 3 10 58.09 13.68 3 3 11 27.36 9.42 3 3 11 40.39 11.19 3 3 12 16.02 8.26 3 3 12 18.35 9.66 3 3 13 4.95 7.63 3 3 13 -2.58 8.69 3 3 14 -2.42 7.22 3 3 14 4.26 8.79 3 4 1 184.13 14.21 3 4 1 192.11 14.78 3 4 2 186.39 14.41 3 4 2 188.52 14.61 3 4 3 618.47 45.12 3 4 3 654.90 47.74 3 4 4 -35.08 3.91 3 4 4 1.40 3.63 3 4 5 219.36 16.99 3 4 5 183.47 14.44 3 4 6 2.95 3.98 3 4 6 7.04 3.82 3 4 7 15.77 4.46 3 4 7 14.85 4.39 3 4 8 44.39 6.20 3 4 10 15.81 12.56 3 4 10 36.11 13.17 3 4 11 24.58 10.18 3 4 11 36.71 11.22 3 4 12 17.58 8.74 3 4 12 8.61 9.02 3 4 13 16.43 7.87 3 4 13 8.81 9.15 3 5 0 247.02 22.00 3 5 0 235.98 20.27 3 5 1 113.62 9.47 3 5 1 109.39 9.08 3 5 2 66.01 6.17 3 5 2 51.85 5.45 3 5 3 10.45 3.39 3 5 3 24.82 4.19 3 5 3 4.00 9.49 3 5 4 20.19 4.26 3 5 4 -17.99 9.26 3 5 4 16.63 4.08 3 5 4 -7.23 7.24 3 5 5 6.44 3.97 3 5 5 -7.12 7.02 3 5 5 8.41 3.77 3 5 5 56.34 6.98 3 5 6 5.07 4.01 3 5 6 176.55 14.08 3 5 6 10.86 4.24 3 5 6 5.38 5.00 3 5 7 88.38 8.49 3 5 7 84.73 8.33 3 5 8 5.68 4.76 3 5 8 17.83 5.03 3 5 9 165.65 13.93 3 5 9 150.10 12.96 3 5 10 45.19 6.47 3 5 10 107.41 15.12 3 5 10 61.16 14.46 3 5 11 10.50 10.98 3 5 11 16.07 11.21 3 5 12 24.68 9.51 3 5 12 15.79 9.51 3 5 13 8.00 8.75 3 5 13 11.69 8.87 3 6 0 -140.53 14.52 3 6 0 7.38 12.11 3 6 0 91.65 13.07 3 6 0 67.30 10.56 3 6 1 -4.81 3.02 3 6 1 3.67 10.49 3 6 1 21.74 4.00 3 6 1 38.12 10.85 3 6 2 40.63 4.80 3 6 2 18.68 10.34 3 6 2 20.41 3.98 3 6 2 30.11 10.55 3 6 3 45.23 5.40 3 6 3 28.68 8.90 3 6 3 130.73 10.69 3 6 3 67.75 9.64 3 6 4 33.69 4.97 3 6 4 129.69 12.08 3 6 4 29.32 4.55 3 6 4 153.02 13.10 3 6 5 5.62 4.05 3 6 5 137.60 12.18 3 6 5 1.83 3.91 3 6 5 159.40 13.00 3 6 6 2.84 4.42 3 6 6 6.79 7.24 3 6 6 -5.37 4.35 3 6 6 -12.10 6.16 3 6 7 52.54 6.58 3 6 7 56.24 6.90 3 6 8 82.27 8.43 3 6 8 90.28 9.12 3 6 9 9.97 4.89 3 6 9 7.10 4.93 3 6 10 19.98 4.98 3 6 10 47.40 6.41 3 6 10 -62.46 11.16 3 6 10 9.59 13.10 3 6 11 -1.47 4.12 3 6 11 5.27 4.05 3 6 11 -3.98 9.76 3 6 11 27.11 11.74 3 6 12 5.22 4.00 3 6 12 21.02 10.24 3 6 12 10.78 10.23 3 7 0 211.39 17.74 3 7 0 107.71 12.92 3 7 0 174.69 18.43 3 7 0 147.44 15.46 3 7 1 28.61 7.28 3 7 1 107.79 12.02 3 7 1 64.59 11.43 3 7 1 68.07 11.39 3 7 2 7.93 4.02 3 7 2 22.61 8.85 3 7 2 4.68 3.66 3 7 2 48.97 9.70 3 7 3 5.17 3.97 3 7 3 83.05 10.10 3 7 3 3.46 3.72 3 7 3 67.79 9.44 3 7 4 11.71 4.23 3 7 4 25.43 7.62 3 7 4 8.97 4.22 3 7 4 34.25 7.69 3 7 5 52.16 6.44 3 7 5 97.17 10.82 3 7 5 36.83 5.62 3 7 5 17.24 7.51 3 7 6 3.05 4.63 3 7 6 14.46 9.15 3 7 6 8.08 4.72 3 7 6 4.85 7.91 3 7 7 37.33 5.94 3 7 7 32.72 5.87 3 7 8 35.87 5.75 3 7 8 38.06 6.00 3 7 9 23.76 4.92 3 7 9 10.75 4.63 3 7 10 2.15 3.98 3 7 10 0.24 3.96 3 7 10 -5.43 13.85 3 7 10 1.58 13.47 3 7 11 -0.32 3.96 3 7 11 7.24 3.96 3 7 11 102.45 14.04 3 7 11 7.57 12.24 3 7 12 14.88 4.23 3 7 12 14.76 4.05 3 7 13 10.85 4.12 3 7 13 11.01 3.78 3 8 0 5.86 8.17 3 8 0 45.41 9.94 3 8 0 60.66 12.67 3 8 0 21.32 10.58 3 8 1 94.07 9.85 3 8 1 60.46 9.90 3 8 1 -21.96 9.72 3 8 1 33.52 10.58 3 8 2 9.34 4.30 3 8 2 108.87 11.25 3 8 2 15.29 4.37 3 8 2 29.47 8.42 3 8 2 36.72 10.25 3 8 3 17.22 4.49 3 8 3 15.85 8.43 3 8 3 10.23 4.41 3 8 3 30.19 8.59 3 8 4 7.76 4.56 3 8 4 25.70 8.53 3 8 4 3.88 4.48 3 8 4 22.40 8.34 3 8 5 51.53 6.41 3 8 5 79.50 11.15 3 8 5 53.13 6.64 3 8 5 12.32 8.66 3 8 6 40.81 5.84 3 8 6 38.52 5.91 3 8 7 21.64 4.83 3 8 7 20.75 4.97 3 8 8 0.63 3.97 3 8 8 4.85 4.21 3 8 9 7.45 4.10 3 8 9 0.28 3.97 3 8 10 27.79 4.92 3 8 10 25.03 4.66 3 8 11 2.28 3.73 3 8 11 4.09 3.52 3 8 12 1.49 3.69 3 8 12 -1.82 3.51 3 9 0 83.69 10.23 3 9 0 190.51 21.22 3 9 0 79.68 11.05 3 9 0 138.00 16.47 3 9 0 191.05 19.37 3 9 1 69.52 9.16 3 9 1 66.46 10.27 3 9 1 -81.18 11.31 3 9 1 29.66 10.65 3 9 2 23.88 5.21 3 9 2 101.78 10.03 3 9 2 21.52 4.81 3 9 2 66.77 9.81 3 9 2 104.95 14.24 3 9 2 54.46 11.81 3 9 3 -1.14 4.21 3 9 3 125.36 12.02 3 9 3 6.34 4.34 3 9 3 42.88 9.53 3 9 4 5.93 4.19 3 9 4 27.17 9.34 3 9 4 3.34 4.15 3 9 4 -1.34 8.75 3 9 5 2.31 4.08 3 9 5 -5.26 9.89 3 9 5 7.97 4.29 3 9 5 -6.87 9.12 3 9 6 7.76 3.91 3 9 6 2.28 4.06 3 9 7 10.80 4.04 3 9 7 12.62 4.33 3 9 8 -1.66 3.61 3 9 8 2.32 3.67 3 9 9 -0.88 3.53 3 9 9 -0.97 3.48 3 9 10 4.73 3.65 3 9 10 2.75 3.48 3 9 11 -0.94 3.51 3 9 11 -0.73 3.31 3 10 0 11.58 12.22 3 10 0 1.79 7.36 3 10 0 29.63 12.76 3 10 0 5.20 8.96 3 10 0 47.90 11.23 3 10 0 19.81 10.41 3 10 1 5.06 7.22 3 10 1 9.93 8.52 3 10 1 -80.27 10.54 3 10 1 3.61 9.90 3 10 2 35.19 7.58 3 10 2 20.42 4.79 3 10 2 26.88 8.82 3 10 2 80.87 13.48 3 10 2 37.69 10.65 3 10 3 8.81 4.02 3 10 3 141.85 13.32 3 10 3 11.65 4.11 3 10 3 12.18 8.30 3 10 3 25.03 11.64 3 10 3 20.53 9.90 3 10 4 7.94 3.92 3 10 4 -105.75 10.70 3 10 4 5.68 3.86 3 10 4 -0.24 9.14 3 10 5 6.52 3.64 3 10 5 7.40 10.51 3 10 5 0.70 3.57 3 10 5 -0.35 9.62 3 10 6 3.71 3.61 3 10 6 7.20 3.73 3 10 7 31.57 4.91 3 10 7 29.06 4.75 3 10 8 34.34 5.15 3 10 8 33.05 4.91 3 10 9 3.49 3.59 3 10 9 1.15 3.42 3 10 10 -0.56 3.47 3 10 10 0.42 3.08 3 11 0 16.06 11.96 3 11 0 20.23 7.56 3 11 0 15.30 11.47 3 11 0 33.98 9.07 3 11 0 -21.98 8.80 3 11 0 8.92 9.65 3 11 1 25.58 7.46 3 11 1 11.16 8.62 3 11 1 20.31 9.55 3 11 1 24.20 10.57 3 11 2 14.16 7.24 3 11 2 19.14 8.44 3 11 2 5.81 11.04 3 11 2 15.82 9.49 3 11 3 3.92 3.55 3 11 3 3.73 7.25 3 11 3 1.07 3.42 3 11 3 -8.77 8.51 3 11 3 14.84 11.41 3 11 3 10.73 9.55 3 11 4 9.55 3.62 3 11 4 93.66 12.58 3 11 4 11.88 3.68 3 11 4 -3.70 9.94 3 11 4 11.57 10.56 3 11 5 10.94 3.63 3 11 5 6.95 3.40 3 11 6 7.51 3.75 3 11 6 9.24 3.44 3 11 7 4.73 3.53 3 11 7 1.43 3.24 3 11 8 1.53 3.48 3 11 8 10.52 3.48 3 12 0 0.03 11.41 3 12 0 2.77 10.85 3 12 0 -66.17 9.56 3 12 0 3.24 9.60 3 12 1 20.53 11.93 3 12 1 69.33 12.29 3 12 1 36.19 11.21 3 12 2 12.44 11.04 3 12 2 5.17 9.87 3 12 3 5.98 3.34 3 12 3 21.59 11.32 3 12 4 2.81 3.25 3 12 4 -0.95 3.08 3 12 4 24.94 10.89 3 12 5 4.30 3.34 3 12 5 -0.12 3.10 3 12 5 1.33 9.77 3 12 6 1.53 3.26 3 12 6 5.47 3.20 3 13 0 -79.70 11.21 3 13 1 50.65 12.77 4 0 0 424.77 36.76 4 0 0 422.51 37.17 4 0 1 -265.76 28.01 4 0 1 9.07 25.79 4 0 2 66.75 25.54 4 0 2 48.21 24.65 4 0 3 333.83 31.59 4 0 3 178.55 26.03 4 0 4 673.11 46.49 4 0 4 581.51 41.13 4 0 5 5351.15 298.87 4 0 12 6.68 9.13 4 0 12 9.59 7.34 4 0 13 4.05 7.57 4 0 13 4.80 6.27 4 1 0 7.60 2.49 4 1 0 65.74 29.57 4 1 0 6.51 2.69 4 1 0 39.96 29.41 4 1 1 23.65 3.42 4 1 1 -109.56 28.68 4 1 1 24.71 3.59 4 1 1 281.32 33.78 4 1 2 1427.86 86.03 4 1 2 1369.36 82.48 4 1 3 47.62 27.72 4 1 3 179.88 28.77 4 1 4 -36.59 26.07 4 1 4 -24.28 24.69 4 1 5 11.51 23.64 4 1 5 58.86 22.65 4 1 6 -27.33 21.52 4 1 6 -7.38 20.63 4 1 7 -13.84 20.78 4 1 7 -8.85 19.26 4 1 8 45.22 20.14 4 1 8 555.59 37.07 4 1 9 656.36 42.20 4 1 11 -0.65 7.39 4 1 12 5.18 7.77 4 1 12 4.38 6.02 4 1 12 -1.17 8.47 4 1 12 7.15 10.32 4 1 13 2.32 6.88 4 1 13 3.84 5.46 4 1 13 4.17 7.22 4 1 13 2.65 8.45 4 2 0 52.05 4.88 4 2 0 543.36 45.49 4 2 0 77.31 6.57 4 2 0 573.94 46.27 4 2 1 202.88 15.22 4 2 1 1522.25 92.25 4 2 1 236.25 17.60 4 2 1 2103.23 123.39 4 2 2 1.98 2.93 4 2 2 27.87 30.95 4 2 2 -41.86 4.04 4 2 2 33.38 29.91 4 2 3 50.43 5.16 4 2 3 653.97 50.13 4 2 3 57.95 5.72 4 2 3 688.67 50.21 4 2 4 994.45 66.04 4 2 4 110.80 29.89 4 2 11 16.98 8.18 4 2 11 9.98 5.61 4 2 12 21.30 6.83 4 2 12 11.86 5.21 4 2 12 17.99 10.03 4 2 12 25.41 12.14 4 2 13 8.60 6.57 4 2 13 2.28 4.89 4 2 13 -3.63 8.37 4 2 13 7.89 9.56 4 3 0 57.62 5.31 4 3 0 1003.09 70.81 4 3 0 24.29 3.32 4 3 1 23.56 3.53 4 3 1 2.38 2.68 4 3 2 28.53 3.88 4 3 2 30.78 4.20 4 3 3 149.57 11.74 4 3 3 164.46 12.90 4 3 4 12.71 3.79 4 3 4 14.98 3.86 4 3 5 1.81 3.79 4 3 5 -2.41 3.46 4 3 6 251.67 19.54 4 3 11 24.93 6.41 4 3 11 22.31 4.58 4 3 12 2.40 5.93 4 3 12 1.39 4.47 4 3 12 5.21 11.14 4 3 12 -2.96 13.53 4 3 13 3.57 7.03 4 3 13 8.56 4.82 4 3 13 -13.17 9.46 4 3 13 0.70 10.89 4 4 0 -0.10 2.77 4 4 0 9.91 3.07 4 4 1 12.68 3.24 4 4 1 10.35 3.38 4 4 2 51.73 5.26 4 4 2 51.41 5.39 4 4 3 57.65 5.90 4 4 3 59.87 6.03 4 4 4 17.63 4.19 4 4 4 32.03 4.51 4 4 5 131.31 10.84 4 4 5 101.36 8.85 4 4 6 67.91 6.89 4 4 6 98.59 8.89 4 4 7 60.89 7.02 4 4 7 73.21 7.49 4 4 8 76.54 8.26 4 4 11 17.68 3.72 4 5 1 43.23 4.93 4 5 1 47.66 5.17 4 5 2 52.63 5.60 4 5 2 39.45 4.71 4 5 3 5.36 3.63 4 5 3 12.69 3.60 4 5 4 112.02 9.48 4 5 4 101.97 8.85 4 5 5 47.02 5.58 4 5 5 72.22 7.16 4 5 6 92.58 8.99 4 5 6 101.56 9.29 4 5 7 26.26 5.42 4 5 7 22.59 5.09 4 5 8 34.33 5.76 4 5 8 29.98 5.42 4 5 9 4.49 4.37 4 5 9 6.91 4.42 4 5 10 16.43 4.95 4 6 1 20.91 4.22 4 6 1 19.05 3.87 4 6 2 24.97 4.24 4 6 2 8.89 3.53 4 6 3 -6.27 3.17 4 6 3 7.89 3.79 4 6 4 26.59 4.28 4 6 4 12.86 4.18 4 6 5 94.96 9.04 4 6 5 95.51 8.87 4 6 6 96.24 9.34 4 6 6 105.92 9.72 4 6 7 14.09 4.82 4 6 7 4.27 4.64 4 6 7 3.15 5.56 4 6 8 36.32 5.65 4 6 8 60.37 7.72 4 6 8 29.41 5.36 4 6 8 116.12 9.48 4 6 9 21.13 4.93 4 6 9 18.95 4.97 4 6 10 8.10 4.07 4 6 10 4.47 4.18 4 6 11 3.75 3.91 4 6 11 7.60 3.99 4 6 12 42.21 5.79 4 7 0 70.48 12.13 4 7 0 57.70 10.45 4 7 1 -13.13 3.28 4 7 1 20.98 4.38 4 7 2 -11.87 3.36 4 7 2 16.62 4.24 4 7 3 40.76 5.37 4 7 3 30.27 4.88 4 7 3 22.32 12.62 4 7 4 27.12 5.05 4 7 4 13.06 11.46 4 7 4 31.35 5.17 4 7 4 12.83 9.89 4 7 5 7.22 4.61 4 7 5 3.28 10.06 4 7 5 16.51 4.66 4 7 5 33.00 8.94 4 7 6 20.85 4.99 4 7 6 -5.70 8.16 4 7 6 17.50 4.96 4 7 6 63.62 8.51 4 7 7 -0.46 4.03 4 7 7 15.17 7.16 4 7 7 -3.78 4.16 4 7 7 32.72 6.54 4 7 8 18.71 4.54 4 7 8 87.57 9.17 4 7 8 20.98 4.91 4 7 8 -6.22 5.34 4 7 9 2.21 3.85 4 7 9 -1.35 4.08 4 7 10 -2.35 3.85 4 7 10 10.96 4.22 4 7 11 5.24 3.63 4 7 11 7.38 3.94 4 7 12 8.50 3.83 4 7 12 3.91 3.82 4 7 13 3.09 4.18 4 7 13 -3.93 3.54 4 8 0 10.40 14.01 4 8 0 11.00 13.44 4 8 0 81.38 13.07 4 8 0 66.42 11.17 4 8 1 105.39 13.21 4 8 1 15.66 4.40 4 8 1 38.33 13.29 4 8 1 26.16 11.32 4 8 2 -1.46 4.10 4 8 2 65.36 10.81 4 8 2 5.51 3.98 4 8 2 6.75 11.97 4 8 3 1.12 4.04 4 8 3 2.72 10.07 4 8 3 2.81 3.86 4 8 3 -6.63 10.67 4 8 4 16.34 4.42 4 8 4 11.39 8.97 4 8 4 13.97 4.40 4 8 4 20.41 9.12 4 8 5 16.51 4.37 4 8 5 13.53 8.28 4 8 5 15.09 4.42 4 8 5 45.44 8.61 4 8 6 51.53 6.18 4 8 6 125.09 11.93 4 8 6 62.87 6.94 4 8 6 176.69 14.68 4 8 7 18.56 4.42 4 8 7 85.18 9.62 4 8 7 15.78 4.64 4 8 7 2.60 6.35 4 8 8 63.15 6.97 4 8 8 12.92 7.66 4 8 8 75.50 7.76 4 8 8 -6.97 6.06 4 8 9 25.46 4.80 4 8 9 23.94 4.77 4 8 10 9.20 3.71 4 8 10 13.00 4.09 4 8 11 5.18 3.61 4 8 11 5.24 3.58 4 8 12 5.67 4.01 4 8 12 8.14 3.92 4 9 0 17.04 9.57 4 9 0 8.52 10.37 4 9 0 0.10 10.30 4 9 0 -1.24 9.05 4 9 1 2.53 8.38 4 9 1 11.12 9.78 4 9 1 -9.70 10.51 4 9 1 15.34 9.60 4 9 2 3.60 3.65 4 9 2 88.16 10.59 4 9 2 0.45 3.63 4 9 2 28.01 8.95 4 9 3 12.27 3.93 4 9 3 125.89 12.29 4 9 3 9.02 3.79 4 9 3 14.89 9.19 4 9 4 24.01 4.43 4 9 4 23.20 8.64 4 9 4 20.85 4.31 4 9 4 69.09 9.74 4 9 5 29.54 4.70 4 9 5 87.97 10.39 4 9 5 31.73 4.93 4 9 5 108.42 11.08 4 9 6 0.35 3.55 4 9 6 20.14 7.77 4 9 6 -0.72 3.80 4 9 6 3.32 7.11 4 9 7 7.62 3.83 4 9 7 34.89 8.52 4 9 7 5.09 3.92 4 9 7 0.03 6.91 4 9 8 2.05 3.60 4 9 8 -1.49 3.76 4 9 9 12.20 3.92 4 9 9 11.97 4.01 4 9 10 7.76 3.60 4 9 10 5.08 3.64 4 10 0 8.74 8.00 4 10 0 27.83 9.76 4 10 0 9.47 10.25 4 10 0 8.97 9.21 4 10 1 2.83 7.55 4 10 1 22.07 8.88 4 10 1 43.46 11.93 4 10 1 19.97 9.52 4 10 2 0.14 3.46 4 10 2 6.24 7.11 4 10 2 -3.86 3.32 4 10 2 16.70 8.37 4 10 2 17.16 10.81 4 10 2 1.63 8.81 4 10 3 9.88 3.62 4 10 3 45.55 8.15 4 10 3 11.66 3.72 4 10 3 38.91 9.20 4 10 4 3.74 3.27 4 10 4 105.79 10.97 4 10 4 5.81 3.50 4 10 4 15.77 8.28 4 10 5 41.65 5.20 4 10 5 62.03 9.90 4 10 5 32.40 4.89 4 10 5 45.79 8.61 4 10 6 -0.24 3.37 4 10 6 5.88 3.58 4 10 7 13.23 3.92 4 10 7 13.73 4.11 4 10 8 15.94 3.99 4 10 8 15.32 4.08 4 10 9 5.74 3.65 4 10 9 10.24 3.81 4 11 0 7.20 10.28 4 11 0 2.16 9.18 4 11 1 4.39 10.51 4 11 1 3.55 8.91 4 11 2 10.87 3.55 4 11 2 36.55 11.37 4 11 2 20.47 9.70 4 11 3 4.88 3.28 4 11 3 5.91 3.43 4 11 3 -44.39 8.77 4 11 4 11.88 3.62 4 11 4 7.63 3.51 4 11 5 17.14 3.88 4 11 5 23.09 4.18 4 11 6 1.06 3.16 4 11 6 5.19 3.35 4 11 7 7.67 3.55 4 11 7 7.54 3.51 4 12 0 38.30 12.04 4 12 0 24.29 11.48 4 12 1 4.09 10.57 4 12 2 58.90 11.75 4 12 3 0.54 3.31 4 12 3 5.81 3.37 4 12 3 -77.88 10.08 4 12 4 -2.02 3.32 5 0 0 0.21 27.63 5 0 0 158.34 29.65 5 0 1 807.39 53.80 5 0 1 877.72 57.61 5 0 2 64.25 26.70 5 0 2 16.37 25.25 5 0 3 485.53 39.75 5 0 3 521.95 41.03 5 0 4 128.41 27.43 5 0 4 189.85 28.58 5 0 5 552.93 41.67 5 0 5 420.65 35.64 5 0 6 199.29 27.35 5 1 0 20.29 2.57 5 1 0 189.98 32.11 5 1 0 16.37 2.52 5 1 0 152.62 30.78 5 1 1 85.03 6.85 5 1 1 1071.43 67.74 5 1 1 79.60 6.56 5 1 1 1131.12 71.09 5 1 2 37.12 27.99 5 1 2 33.77 26.38 5 1 3 -8.70 28.69 5 1 3 24.81 28.21 5 1 4 -56.34 27.25 5 1 4 -37.78 26.88 5 1 5 13.35 26.11 5 1 5 7.64 25.77 5 1 6 9.42 24.65 5 1 6 8.26 24.41 5 1 7 37.56 25.11 5 1 7 20.35 23.73 5 1 8 44.74 24.56 5 1 8 6.20 23.05 5 1 9 114.00 24.54 5 2 0 53.98 4.74 5 2 0 566.09 46.05 5 2 0 61.36 5.35 5 2 0 547.88 44.78 5 2 1 3.98 2.58 5 2 1 42.72 27.51 5 2 1 3.73 2.73 5 2 1 73.37 29.10 5 2 2 18.63 3.25 5 2 2 211.25 32.60 5 2 2 16.63 3.36 5 2 2 192.77 30.76 5 2 3 70.49 6.36 5 2 3 1232.69 77.66 5 2 3 77.52 6.72 5 2 3 1170.74 74.29 5 2 4 139.20 31.46 5 2 4 162.46 32.35 5 2 5 1603.35 96.00 5 2 5 1473.06 89.45 5 2 6 622.73 46.69 5 2 6 581.78 44.92 5 2 7 396.98 37.23 5 2 8 62.41 28.23 5 3 0 15.29 2.95 5 3 0 185.06 35.75 5 3 0 14.13 3.07 5 3 0 152.76 35.12 5 3 1 39.70 4.27 5 3 1 157.14 32.88 5 3 1 20.37 3.48 5 3 1 258.85 38.25 5 3 2 25.46 3.70 5 3 2 430.09 43.29 5 3 2 43.34 4.48 5 3 2 340.08 37.60 5 3 3 52.16 5.34 5 3 3 663.14 55.68 5 3 3 25.17 3.71 5 3 4 57.38 5.91 5 3 4 46.05 5.47 5 3 5 13.87 3.94 5 3 5 25.27 4.59 5 4 0 22.75 3.60 5 4 0 42.40 4.47 5 4 1 63.58 5.92 5 4 1 6.51 2.90 5 4 2 20.49 3.68 5 4 2 32.28 3.94 5 4 3 21.94 3.96 5 4 3 13.79 3.94 5 4 4 59.15 6.20 5 4 4 58.59 6.36 5 4 5 13.84 4.45 5 4 5 25.87 4.81 5 4 6 174.69 14.32 5 4 6 166.98 13.61 5 4 7 -8.85 3.61 5 4 7 13.02 4.46 5 4 8 28.58 4.96 5 5 0 2.34 3.23 5 5 0 5.57 2.90 5 5 1 10.91 3.51 5 5 1 20.86 3.96 5 5 2 26.66 4.22 5 5 2 28.90 4.61 5 5 3 12.34 3.99 5 5 3 7.77 3.94 5 5 4 -1.03 4.11 5 5 4 5.61 3.99 5 5 5 99.79 9.30 5 5 5 88.38 8.38 5 5 6 22.57 4.38 5 5 6 34.82 5.49 5 5 7 25.27 4.41 5 5 7 7.60 4.39 5 5 8 8.77 4.30 5 5 8 31.88 5.14 5 5 9 7.24 4.22 5 5 9 10.12 4.09 5 5 10 4.21 3.64 5 6 0 118.14 10.27 5 6 1 66.66 6.66 5 6 1 85.46 7.84 5 6 2 13.49 4.06 5 6 2 5.16 3.85 5 6 3 10.50 4.10 5 6 3 7.67 3.91 5 6 4 12.47 4.37 5 6 4 9.72 4.09 5 6 5 -10.31 3.28 5 6 5 12.93 4.36 5 6 6 90.80 8.39 5 6 6 72.75 7.51 5 6 7 69.39 7.47 5 6 7 77.60 7.83 5 6 8 27.40 5.11 5 6 8 11.07 4.34 5 6 9 0.84 3.53 5 6 9 0.73 3.76 5 6 10 -3.21 3.37 5 6 10 -3.13 3.58 5 6 11 5.12 3.50 5 6 11 5.26 3.57 5 6 12 6.45 3.49 5 7 1 28.48 4.70 5 7 1 30.48 4.66 5 7 2 -1.36 3.62 5 7 2 1.17 3.55 5 7 3 23.43 4.09 5 7 3 13.53 4.02 5 7 4 -27.33 3.29 5 7 4 5.35 3.74 5 7 5 29.91 4.54 5 7 5 16.67 4.31 5 7 6 36.47 5.45 5 7 6 38.01 5.50 5 7 7 18.31 4.61 5 7 7 15.48 4.43 5 7 8 -2.61 3.52 5 7 8 3.42 3.83 5 7 9 9.19 3.73 5 7 9 11.79 3.97 5 7 10 2.86 3.31 5 7 10 6.96 3.69 5 7 11 -4.27 3.24 5 7 11 -3.89 3.44 5 8 0 -2.38 9.15 5 8 1 20.58 3.84 5 8 1 3.86 3.61 5 8 2 6.76 3.20 5 8 2 30.74 4.59 5 8 3 5.45 2.83 5 8 3 12.21 3.75 5 8 4 11.20 3.73 5 8 4 -1.12 3.48 5 8 5 7.75 3.71 5 8 5 11.24 3.84 5 8 6 6.89 3.71 5 8 6 5.37 3.81 5 8 7 23.94 4.43 5 8 7 -2.70 9.27 5 8 7 23.43 4.54 5 8 7 -4.96 7.16 5 8 8 15.25 3.87 5 8 8 7.41 3.83 5 8 9 8.66 3.54 5 8 9 13.73 4.09 5 8 10 5.30 3.39 5 8 10 2.10 3.43 5 9 0 10.48 9.31 5 9 0 15.82 8.31 5 9 1 17.14 3.92 5 9 1 25.75 10.69 5 9 2 7.36 3.31 5 9 2 -2.77 3.23 5 9 3 39.82 5.07 5 9 3 44.19 5.37 5 9 3 -8.70 11.33 5 9 4 5.56 3.49 5 9 4 -0.13 11.27 5 9 4 4.45 3.39 5 9 4 5.09 9.59 5 9 5 30.72 4.56 5 9 5 8.45 10.65 5 9 5 35.35 4.96 5 9 5 40.56 10.16 5 9 6 8.70 3.52 5 9 6 9.22 3.64 5 9 7 12.06 3.60 5 9 7 6.59 3.50 5 9 8 7.22 3.49 5 9 8 6.01 3.59 5 9 9 -2.09 3.04 5 9 9 -0.60 3.45 5 10 0 28.11 9.89 5 10 0 24.71 8.79 5 10 1 5.91 9.39 5 10 1 3.22 8.66 5 10 2 9.24 3.43 5 10 2 8.33 3.44 5 10 3 8.59 3.30 5 10 3 4.37 3.22 5 10 4 1.54 3.19 5 10 4 2.89 3.26 5 10 5 4.35 3.26 5 10 5 6.78 3.45 5 10 6 6.96 3.29 5 10 6 8.87 3.51 5 10 7 -3.48 2.96 5 10 7 0.49 3.26 5 11 0 -1.42 9.00 5 11 0 2.34 8.49 5 11 1 0.09 9.06 5 11 1 1.13 8.91 5 11 2 -2.20 3.19 5 11 2 -2.36 2.95 5 11 2 5.18 9.28 5 11 3 9.62 3.44 5 11 3 2.93 3.25 5 11 4 9.65 3.65 5 11 4 9.34 3.57 6 0 0 2343.87 136.67 6 0 0 2213.58 130.02 6 0 1 181.87 31.19 6 0 1 46.57 30.07 6 0 2 1262.21 78.94 6 0 2 1173.40 73.99 6 0 3 2028.78 120.16 6 0 3 2046.07 121.34 6 0 4 1491.67 91.33 6 0 4 1372.02 85.43 6 0 5 857.65 58.27 6 0 5 737.06 53.14 6 0 6 153.42 30.11 6 1 0 21.19 2.79 6 1 0 358.96 36.81 6 1 0 18.81 2.85 6 1 0 243.29 34.61 6 1 0 161.00 33.82 6 1 1 7.12 2.53 6 1 1 158.61 30.71 6 1 1 14.42 2.84 6 1 1 85.95 30.30 6 1 2 114.61 31.10 6 1 2 303.65 35.44 6 1 3 42.60 32.53 6 1 3 118.32 34.62 6 1 4 207.66 34.55 6 1 4 142.52 33.95 6 1 5 64.56 30.67 6 1 5 89.54 31.68 6 1 6 949.51 62.91 6 1 7 833.05 56.57 6 2 0 44.11 4.26 6 2 0 683.48 51.89 6 2 0 40.51 4.20 6 2 0 676.31 52.67 6 2 1 11.31 2.79 6 2 1 488.98 42.89 6 2 1 20.21 3.34 6 2 1 319.21 37.88 6 2 2 9.14 3.17 6 2 2 59.39 31.26 6 2 2 4.02 3.22 6 2 2 131.09 32.39 6 2 3 2.37 3.12 6 2 3 209.53 36.35 6 2 3 16.22 3.79 6 2 3 396.58 43.69 6 2 4 360.95 40.12 6 2 4 394.19 42.65 6 2 5 44.47 31.63 6 2 5 133.61 34.53 6 2 6 121.15 30.64 6 2 6 757.54 55.55 6 2 7 29.08 27.85 6 3 0 97.52 8.00 6 3 0 1199.19 78.76 6 3 0 70.20 6.28 6 3 0 1070.10 73.25 6 3 1 22.80 3.64 6 3 1 485.79 44.76 6 3 1 27.89 4.02 6 3 1 300.99 39.47 6 3 2 11.36 3.28 6 3 2 73.43 33.57 6 3 2 10.01 3.65 6 3 2 113.95 34.18 6 3 3 53.83 5.59 6 3 3 745.84 58.06 6 3 3 56.18 6.05 6 3 3 770.96 60.72 6 3 4 11.44 3.71 6 3 4 133.35 36.79 6 3 4 -8.28 2.92 6 3 4 175.36 38.89 6 3 5 11.04 3.83 6 3 5 169.24 36.80 6 3 5 34.65 4.49 6 3 6 131.25 34.46 6 4 0 54.79 5.36 6 4 0 669.39 55.43 6 4 0 55.53 5.72 6 4 0 549.87 53.03 6 4 1 34.65 4.30 6 4 1 544.69 49.43 6 4 1 43.89 5.18 6 4 1 394.46 45.39 6 4 2 16.19 3.59 6 4 2 234.39 41.01 6 4 2 19.13 4.07 6 4 3 33.46 4.52 6 4 3 18.24 3.55 6 4 4 5.56 3.51 6 4 4 19.36 3.65 6 4 5 14.11 3.94 6 4 5 7.15 3.91 6 4 6 -3.69 3.58 6 4 6 8.71 3.88 6 4 7 19.89 4.35 6 4 7 21.96 4.25 6 4 8 20.10 4.19 6 5 0 53.66 5.48 6 5 0 47.14 5.32 6 5 1 109.11 9.13 6 5 1 130.00 10.50 6 5 2 19.36 3.81 6 5 2 -24.42 3.20 6 5 3 18.71 3.81 6 5 3 31.61 4.32 6 5 4 3.75 3.32 6 5 4 0.06 3.57 6 5 5 24.94 4.43 6 5 5 15.95 4.08 6 5 6 1.64 3.53 6 5 6 2.24 3.56 6 5 7 5.95 3.62 6 5 7 -1.75 3.57 6 5 8 -20.01 2.74 6 5 8 -0.42 3.50 6 5 9 7.55 3.51 6 5 9 2.85 3.37 6 5 10 4.95 3.62 6 6 0 37.82 4.66 6 6 0 -12.21 2.78 6 6 1 41.51 4.79 6 6 1 43.37 4.74 6 6 2 18.81 3.72 6 6 2 31.42 4.53 6 6 3 13.91 3.51 6 6 3 10.12 3.59 6 6 4 3.70 3.25 6 6 4 1.42 3.31 6 6 5 0.44 3.25 6 6 5 0.50 3.43 6 6 6 13.32 3.73 6 6 6 0.79 3.55 6 6 7 -19.03 2.67 6 6 7 5.46 3.56 6 6 8 6.20 3.33 6 6 8 0.26 3.53 6 6 9 -0.17 3.40 6 6 9 -0.03 3.47 6 6 10 -1.05 3.31 6 6 10 5.56 3.48 6 6 11 2.74 3.45 6 7 0 5.70 3.28 6 7 1 9.78 3.24 6 7 1 5.59 3.30 6 7 2 5.68 3.08 6 7 2 -1.26 3.17 6 7 3 9.74 3.28 6 7 3 3.92 3.19 6 7 4 5.12 3.15 6 7 4 5.41 3.24 6 7 5 7.55 3.11 6 7 5 0.70 3.24 6 7 6 -19.00 2.54 6 7 6 7.76 3.50 6 7 7 31.69 4.55 6 7 7 29.24 4.72 6 7 8 10.18 3.51 6 7 8 13.87 3.88 6 7 9 5.96 3.44 6 7 9 1.86 3.42 6 7 10 15.55 4.24 6 8 1 -0.79 2.93 6 8 1 3.02 3.06 6 8 2 19.29 3.65 6 8 2 11.41 3.41 6 8 3 9.46 3.28 6 8 3 9.30 3.42 6 8 4 18.17 3.15 6 8 4 7.16 3.35 6 8 5 -10.87 2.23 6 8 5 4.69 3.30 6 8 6 12.50 3.32 6 8 6 4.75 3.34 6 8 7 3.96 3.24 6 8 7 3.40 3.26 6 8 8 4.10 3.43 6 9 0 -4.17 9.29 6 9 1 30.51 4.51 6 9 1 30.63 4.39 6 9 2 18.23 3.22 6 9 2 18.83 3.73 6 9 3 -17.97 2.44 6 9 3 0.07 3.01 6 9 4 15.50 3.01 6 9 4 5.80 3.14 6 9 5 7.77 3.42 6 9 5 6.28 3.29 6 9 6 -4.11 3.04 6 9 7 3.69 3.32 6 10 0 5.47 8.70 6 10 0 1.59 7.29 6 10 1 -1.92 2.93 6 10 2 5.03 3.13 6 10 3 1.65 3.12 6 10 4 4.46 3.34 7 0 0 -136.14 28.11 7 0 0 24.18 31.84 7 0 1 433.94 42.08 7 0 1 346.33 39.55 7 0 2 1082.33 71.13 7 0 2 908.96 63.31 7 0 3 708.08 52.63 7 0 3 577.92 47.58 7 1 0 5.72 2.14 7 1 0 -203.14 29.16 7 1 0 0.19 2.25 7 1 0 5.18 31.15 7 1 0 16.90 30.68 7 1 1 36.89 3.85 7 1 1 184.00 34.87 7 1 1 26.68 3.38 7 1 1 216.70 35.42 7 1 1 85.50 32.07 7 1 2 85.06 31.81 7 1 2 92.01 33.08 7 1 3 48.61 30.68 7 1 3 94.13 32.03 7 2 0 11.10 2.44 7 2 0 -51.40 30.79 7 2 0 18.37 2.93 7 2 0 240.90 38.40 7 2 1 57.82 5.20 7 2 1 645.33 52.86 7 2 1 44.15 4.49 7 2 1 807.92 60.62 7 2 2 9.35 2.76 7 2 2 81.36 33.06 7 2 2 0.19 2.78 7 2 2 127.03 35.06 7 2 3 5.60 3.03 7 2 3 -9.44 31.04 7 2 3 3.40 3.15 7 2 3 22.92 32.44 7 3 0 11.32 2.58 7 3 0 -140.92 32.11 7 3 0 16.80 3.00 7 3 0 147.97 36.93 7 3 1 28.36 3.63 7 3 1 346.20 42.48 7 3 1 25.62 3.68 7 3 1 366.40 43.42 7 3 2 90.62 7.66 7 3 2 1070.36 72.88 7 3 2 65.06 6.14 7 3 2 1108.78 76.02 7 3 3 3.21 2.88 7 3 3 34.55 32.33 7 3 3 1.22 3.16 7 3 3 55.81 33.85 7 3 4 10.11 3.19 7 3 4 12.39 3.51 7 3 5 8.35 3.25 7 3 5 18.00 3.60 7 4 0 38.75 4.15 7 4 0 270.55 37.78 7 4 0 43.90 4.65 7 4 0 473.83 48.69 7 4 1 28.04 3.64 7 4 1 364.68 44.34 7 4 1 35.66 4.31 7 4 1 412.54 46.88 7 4 2 2.35 2.72 7 4 2 55.27 34.57 7 4 2 8.31 3.22 7 4 2 97.30 37.43 7 4 3 7.44 2.90 7 4 3 43.31 32.89 7 4 3 2.40 3.14 7 4 3 98.89 35.08 7 4 4 5.86 2.85 7 4 4 10.91 3.25 7 4 5 7.23 3.07 7 4 5 -21.51 2.65 7 4 6 0.78 3.00 7 4 6 12.81 3.37 7 4 7 -0.43 3.11 7 4 7 -3.51 3.19 7 4 8 9.62 3.79 7 5 0 7.61 2.70 7 5 0 122.29 34.71 7 5 0 8.59 2.95 7 5 1 5.83 2.71 7 5 1 10.06 3.17 7 5 2 14.80 3.04 7 5 2 13.63 3.36 7 5 3 1.35 2.64 7 5 3 12.01 3.11 7 5 4 3.05 2.81 7 5 4 -20.10 2.50 7 5 5 1.82 2.92 7 5 5 11.76 3.16 7 5 6 9.69 3.23 7 5 6 2.42 3.30 7 5 7 22.83 4.08 7 5 7 20.38 4.15 7 5 8 2.60 3.42 7 5 8 6.18 3.43 7 5 9 -0.94 3.22 7 6 0 4.51 2.61 7 6 0 6.42 2.91 7 6 1 8.64 2.77 7 6 1 6.44 2.97 7 6 2 3.52 2.64 7 6 2 7.34 2.44 7 6 3 2.76 2.65 7 6 3 -12.45 2.17 7 6 4 19.24 3.49 7 6 4 8.99 3.10 7 6 5 9.84 3.04 7 6 5 5.17 3.11 7 6 6 3.97 3.05 7 6 6 4.01 3.36 7 6 7 13.43 3.74 7 6 8 11.80 3.89 7 6 9 13.00 4.29 7 7 0 0.70 2.67 7 7 0 4.29 2.14 7 7 1 5.12 2.74 7 7 1 -17.22 2.25 7 7 2 3.09 2.68 7 7 2 11.69 2.86 7 7 3 10.80 2.91 7 7 3 7.78 3.10 7 7 4 2.15 2.65 7 7 4 4.67 3.00 7 7 5 3.43 3.00 7 7 6 2.21 3.15 7 7 7 3.15 3.46 7 8 0 13.57 2.94 7 8 1 12.37 3.19 7 8 2 16.84 3.51 7 8 3 1.20 2.92 7 8 4 2.04 2.85 7 8 5 7.46 3.19 7 9 1 -1.28 3.07 7 9 2 5.65 3.44 8 0 0 -206.73 27.72 8 0 0 49.66 30.09 8 0 1 142.92 31.89 8 0 1 92.66 31.56 8 0 2 24.37 28.62 8 0 2 44.03 30.82 8 0 3 15.26 27.87 8 0 3 188.52 33.65 8 1 0 -0.53 1.68 8 1 0 -132.16 27.49 8 1 0 1.58 1.89 8 1 0 16.31 29.79 8 1 0 3.26 28.90 8 1 0 -221.49 27.43 8 1 1 4.05 1.99 8 1 1 17.11 30.67 8 1 1 3.36 2.29 8 1 1 16.79 30.86 8 1 1 -10.65 29.29 8 1 2 112.09 31.19 8 1 2 155.28 33.00 8 1 2 25.85 29.83 8 1 3 151.16 31.35 8 1 3 129.84 32.53 8 1 3 43.19 30.48 8 2 0 7.42 1.99 8 2 0 -79.46 29.37 8 2 0 5.28 2.17 8 2 0 81.62 33.42 8 2 1 6.49 2.09 8 2 1 75.39 33.38 8 2 1 3.84 2.24 8 2 1 51.92 33.65 8 2 2 11.23 2.47 8 2 2 45.63 31.28 8 2 2 12.33 2.67 8 2 2 79.00 33.77 8 2 3 14.40 2.92 8 2 3 20.54 28.88 8 2 3 11.31 3.13 8 2 3 34.39 32.23 8 3 0 6.30 2.06 8 3 0 -181.47 31.03 8 3 0 8.85 2.34 8 3 0 72.19 33.97 8 3 1 23.88 3.06 8 3 1 245.82 39.87 8 3 1 23.78 3.28 8 3 1 309.24 41.37 8 3 2 18.91 3.05 8 3 2 184.00 36.12 8 3 2 22.23 3.36 8 3 2 293.28 40.11 8 3 3 4.01 2.47 8 3 3 -4.76 29.77 8 3 3 -3.16 2.58 8 3 3 57.99 33.01 8 3 4 7.32 2.73 8 3 4 4.59 2.77 8 3 5 3.08 2.72 8 3 5 2.11 3.04 8 4 0 7.38 2.32 8 4 0 -193.84 32.64 8 4 0 8.06 2.51 8 4 0 135.34 37.36 8 4 1 1.06 2.27 8 4 1 61.38 35.07 8 4 1 5.04 2.48 8 4 1 82.21 36.08 8 4 2 0.13 2.27 8 4 2 38.58 32.32 8 4 2 0.67 2.54 8 4 2 53.38 34.35 8 4 3 6.26 2.51 8 4 3 -3.62 29.75 8 4 3 5.55 2.86 8 4 3 8.57 33.54 8 4 4 3.96 2.45 8 4 4 1.80 2.81 8 4 5 3.73 2.65 8 4 5 6.35 2.95 8 4 6 10.21 2.74 8 4 7 -3.93 2.35 8 5 0 19.85 2.99 8 5 0 -175.76 35.38 8 5 0 24.74 3.43 8 5 0 216.04 40.79 8 5 1 3.49 2.30 8 5 1 46.97 36.60 8 5 1 6.55 2.64 8 5 1 40.18 36.04 8 5 2 0.57 2.30 8 5 2 163.13 37.08 8 5 2 5.25 2.73 8 5 3 0.29 2.40 8 5 3 -14.93 32.37 8 5 3 0.23 2.70 8 5 4 8.95 3.05 8 5 4 10.70 3.14 8 5 5 7.09 2.72 8 5 6 -12.83 2.24 8 6 0 -1.00 2.30 8 6 0 1.71 2.48 8 6 1 3.50 2.53 8 6 1 4.35 2.69 8 6 2 7.69 2.83 8 6 3 -0.52 2.74 8 6 4 12.85 2.78 8 6 5 -14.21 2.52 8 7 1 7.14 3.30 9 1 0 0.68 1.58 9 1 0 3.67 1.81 9 1 1 0.99 1.81 9 2 0 3.53 1.78 9 2 0 1.17 1.87 9 2 1 1.49 1.83 9 2 1 5.37 2.11 9 2 2 7.39 2.14 9 2 2 3.98 2.25 9 2 3 2.66 2.18 9 3 0 2.77 2.07 9 3 1 1.54 2.09 9 3 1 2.62 2.18 9 3 2 1.04 2.26 9 3 3 -4.03 2.69 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 66585 _shelx_res_file ; carbamazepine_5x-merged.res created by SHELXL-2014/8 TITL cbz_goat_a.res in P2(1)/n REM Old TITL cbz_goat in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.452, Rweak 0.248, Alpha 0.422, Orientation as input REM Formula found by SHELXT: C11 N6 O2 CELL 0.02508 7.5756 11.1880 13.9674 90.000 87.028 90.000 ZERR 24.000 0.0120 0.0023 0.0130 0.000 0.060 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 0.86500 = 51.65125 0.21560 0.00330 0.00160 11.500 0.68000 12.01000 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 = 57.79977 0.00304 0.00000 0.00000 0.624 0.35000 1.00800 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 1.16630 = 0.58260 -11.52901 0.00610 0.00330 19.600 0.68000 14.01000 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 = 32.90894 0.25080 0.01060 0.00600 32.500 0.68000 16.00000 UNIT 60 48 8 4 L.S. 100 BOND $H LIST 6 FMAP 2 PLAN 20 RIGU ACTA EQIV $1 -x, -y+2, -z+1 HTAB N2 O1_$1 WGHT 0.200000 FVAR 0.74185 C1 1 0.349241 0.688401 0.499264 11.00000 0.04620 0.04031 = 0.05552 0.00295 0.01613 0.00898 N1 3 0.206930 0.735966 0.561763 11.00000 0.04647 0.03456 = 0.05863 0.00558 0.01620 0.00410 O1 4 -0.011644 0.875832 0.591776 11.00000 0.06085 0.06850 = 0.08469 0.01521 0.03100 0.02457 N2 3 0.175954 0.900572 0.460250 11.00000 0.07219 0.04728 = 0.08289 0.01891 0.03346 0.01869 AFIX 93 H2A 2 0.119762 0.962872 0.442479 11.00000 -1.20000 H2B 2 0.266997 0.875685 0.426675 11.00000 -1.20000 AFIX 0 C2 1 0.305521 0.640640 0.407340 11.00000 0.06050 0.06236 = 0.05853 -0.00238 0.01355 0.00640 AFIX 43 H2 2 0.189269 0.635779 0.389318 11.00000 -1.20000 AFIX 0 C3 1 0.445626 0.602513 0.347521 11.00000 0.06529 0.06874 = 0.06333 -0.00294 0.02112 0.00534 AFIX 43 H3 2 0.421530 0.566599 0.289585 11.00000 -1.20000 AFIX 0 C4 1 0.617398 0.615435 0.370024 11.00000 0.06600 0.03701 = 0.06382 0.01068 0.02037 0.00725 AFIX 43 H4 2 0.709785 0.595976 0.326361 11.00000 -1.20000 AFIX 0 C5 1 0.650273 0.660195 0.463627 11.00000 0.05718 0.05676 = 0.06426 0.00367 0.02210 0.01220 AFIX 43 H5 2 0.766242 0.661670 0.482419 11.00000 -1.20000 AFIX 0 C6 1 0.521202 0.700353 0.525928 11.00000 0.04789 0.04422 = 0.05944 0.00408 0.01291 0.01070 C7 1 0.571168 0.741402 0.618998 11.00000 0.04874 0.05133 = 0.05938 0.00619 0.01522 0.00622 AFIX 43 H7 2 0.678239 0.781659 0.621481 11.00000 -1.20000 AFIX 0 C8 1 0.476388 0.726428 0.702095 11.00000 0.03932 0.05989 = 0.05841 0.00082 0.00992 0.00117 AFIX 43 H8 2 0.530401 0.752817 0.756528 11.00000 -1.20000 AFIX 0 C9 1 0.301921 0.675003 0.719033 11.00000 0.04076 0.05139 = 0.05341 0.00355 0.01023 0.00486 C10 1 0.258756 0.615126 0.804849 11.00000 0.05477 0.05457 = 0.05674 0.00528 0.01097 0.00402 AFIX 43 H10 2 0.342085 0.616829 0.851438 11.00000 -1.20000 AFIX 0 C11 1 0.107688 0.555148 0.826416 11.00000 0.05848 0.06953 = 0.04484 0.00571 0.01090 -0.00385 AFIX 43 H11 2 0.086670 0.515835 0.884558 11.00000 -1.20000 AFIX 0 C12 1 -0.015950 0.556244 0.754710 11.00000 0.05448 0.06369 = 0.03990 0.00259 0.01747 -0.00189 AFIX 43 H12 2 -0.120995 0.514639 0.766908 11.00000 -1.20000 AFIX 0 C13 1 0.006164 0.613973 0.667960 11.00000 0.04071 0.05746 = 0.03868 0.00245 0.01037 -0.00357 AFIX 43 H13 2 -0.081364 0.614235 0.623670 11.00000 -1.20000 AFIX 0 C14 1 0.171657 0.673607 0.649807 11.00000 0.03696 0.03621 = 0.05430 0.00554 0.01280 0.00467 C15 1 0.119766 0.840255 0.543031 11.00000 0.04311 0.02729 = 0.06211 0.00421 0.01348 0.00450 HKLF 4 REM cbz_goat_a.res in P2(1)/n REM R1 = 0.4054 for 1157 Fo > 4sig(Fo) and 0.4316 for all 1880 data REM 163 parameters refined using 144 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.963, deepest hole -0.927, 1-sigma level 0.280 Q1 1 0.5221 0.7107 0.8653 11.00000 0.05 0.96 Q2 1 -0.0069 0.6122 0.5598 11.00000 0.05 0.89 Q3 1 -0.0057 0.5517 0.6570 11.00000 0.05 0.88 Q4 1 0.0031 0.4245 0.7403 11.00000 0.05 0.87 Q5 1 0.0449 0.9888 0.4338 11.00000 0.05 0.82 Q6 1 0.1493 0.7137 0.4065 11.00000 0.05 0.80 Q7 1 -0.0299 0.5602 0.5001 11.00000 0.05 0.80 Q8 1 -0.0229 0.4922 0.6196 11.00000 0.05 0.75 Q9 1 -0.0352 0.7572 0.5837 11.00000 0.05 0.73 Q10 1 0.6448 0.7457 0.7945 11.00000 0.05 0.72 Q11 1 0.5091 0.5545 0.8575 11.00000 0.05 0.68 Q12 1 0.5105 0.5969 0.6038 11.00000 0.05 0.68 Q13 1 0.5316 0.8875 0.7978 11.00000 0.05 0.67 Q14 1 0.4662 0.7672 0.3017 11.00000 0.05 0.62 Q15 1 0.0474 0.7305 0.4593 11.00000 0.05 0.60 Q16 1 0.6554 0.5944 0.4684 11.00000 0.05 0.60 Q17 1 -0.2792 0.6112 0.6378 11.00000 0.05 0.56 Q18 1 0.6923 0.4833 0.4538 11.00000 0.05 0.55 Q19 1 0.5374 0.8611 0.5794 11.00000 0.05 0.54 Q20 1 -0.1545 0.8446 0.4936 11.00000 0.05 0.52 ; _shelx_res_checksum 44521 data_nicotinic_acid_2x-merged _audit_creation_method 'SHELXL-2014/8' _database_code_depnum_ccdc_archive 'CCDC 1438805' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C H0.83 N0.17 O0.33' _chemical_formula_weight 20.52 _chemical_melting_point ? _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. ; _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/c' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.41(3) _cell_length_b 11.692(2) _cell_length_c 7.377(11) _cell_angle_alpha 90 _cell_angle_beta 114.45(14) _cell_angle_gamma 90 _cell_volume 581(2) _cell_formula_units_Z 24 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293(2) _exptl_crystal_description 'data merged from 2 nanocrystals' _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.406 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 256 _exptl_absorpt_coefficient_mu 0.108 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_measurement_device_type ; Philips EM30 LaB6 Electron Microscope with Timepix Detector ; _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1337 _diffrn_reflns_av_R_equivalents 0.2703 _diffrn_reflns_theta_min 0.123 _diffrn_reflns_theta_max 0.953 _diffrn_reflns_theta_full 0.862 _diffrn_measured_fraction_theta_max 0.390 _diffrn_measured_fraction_theta_full 0.392 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _refine_special_details ? _reflns_number_total 552 _reflns_number_gt 303 _reflns_threshold_expression 'I > 2\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.4019 _refine_ls_R_factor_gt 0.3371 _refine_ls_wR_factor_gt 0.6328 _refine_ls_wR_factor_ref 0.6754 _refine_ls_goodness_of_fit_ref 2.216 _refine_ls_restrained_S_all 2.216 _refine_ls_number_reflns 552 _refine_ls_number_parameters 39 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 1.088 _refine_ls_shift/su_mean 0.028 _refine_diff_density_max 0.550 _refine_diff_density_min -0.816 _refine_ls_extinction_method none _refine_ls_extinction_coef . 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/8 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C6 0.638(5) 0.5758(11) 0.292(2) 0.038(3) Uiso d 1 . . C C1 0.655(5) 0.7931(12) 0.279(2) 0.045(4) Uiso d 1 . . H H1 0.5230 0.7977 0.2588 0.054 Uiso calc 1 . . O O1 0.447(5) 0.5868(12) 0.249(2) 0.065(4) Uiso d 1 . . H HO 0.3923 0.5244 0.2173 0.00(2) Uiso calc 1 . . N N1 0.770(5) 0.8912(11) 0.289(2) 0.046(4) Uiso d 1 . . O O2 0.702(6) 0.4865(16) 0.299(3) 0.087(6) Uiso d 1 . . C C2 0.758(6) 0.6834(13) 0.302(3) 0.049(4) Uiso d 1 . . C C5 0.952(6) 0.8795(13) 0.334(2) 0.048(4) Uiso d 1 . . H H5 1.0262 0.9453 0.3455 0.058 Uiso calc 1 . . C C4 1.047(7) 0.7770(16) 0.366(3) 0.063(5) Uiso d 1 . . H H2 1.1840 0.7780 0.4048 0.075 Uiso calc 1 . . C C3 0.960(5) 0.6757(12) 0.345(2) 0.044(4) Uiso d 1 . . H H3 1.0266 0.6066 0.3577 0.053 Uiso calc 1 . . _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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C6 O2 . 1.14(3) ? C6 O1 . 1.32(5) ? C6 C2 . 1.53(3) ? C1 N1 . 1.41(3) ? C1 C2 . 1.46(3) ? C1 H1 . 0.9300 ? O1 HO . 0.8200 ? N1 C5 . 1.26(5) ? C2 C3 . 1.40(5) ? C5 C4 . 1.36(4) ? C5 H5 . 0.9300 ? C4 C3 . 1.33(3) ? C4 H2 . 0.9300 ? C3 H3 . 0.9300 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 C6 O1 . . 119(3) ? O2 C6 C2 . . 122(3) ? O1 C6 C2 . . 118.5(18) ? N1 C1 C2 . . 116(3) ? N1 C1 H1 . . 122.1 ? C2 C1 H1 . . 122.1 ? C6 O1 HO . . 109.5 ? C5 N1 C1 . . 118.8(17) ? C3 C2 C1 . . 123(2) ? C3 C2 C6 . . 120.4(17) ? C1 C2 C6 . . 117(3) ? N1 C5 C4 . . 125(3) ? N1 C5 H5 . . 117.7 ? C4 C5 H5 . . 117.7 ? C3 C4 C5 . . 125(4) ? C3 C4 H2 . . 117.6 ? C5 C4 H2 . . 117.6 ? C4 C3 C2 . . 113(3) ? C4 C3 H3 . . 123.4 ? C2 C3 H3 . . 123.4 ? _shelx_hkl_file ; 1 -6 -8 3.90 7.55 1 -6 -8 -14.38 8.12 1 -7 -8 7.35 8.34 1 -7 -8 -1.82 8.20 2 -8 -8 4.78 9.36 1 -5 -7 5.96 8.50 1 -6 -7 15.98 8.92 1 -6 -7 -5.28 8.86 1 -7 -7 -4.47 8.33 1 -7 -7 -8.71 8.75 2 -7 -7 18.94 9.52 1 -8 -7 -4.13 8.88 1 -8 -7 -4.26 9.09 2 -8 -7 2.19 9.19 2 -8 -7 17.90 9.67 1 -9 -7 28.66 10.77 1 -9 -7 25.35 11.81 2 -9 -7 41.41 11.04 2 -9 -7 25.34 10.39 1 -10 -7 12.71 10.72 1 -10 -7 5.11 11.09 2 -10 -7 14.33 10.04 2 -10 -7 25.93 10.41 3 -10 -7 -0.71 8.79 3 -10 -7 -4.21 8.40 1 -2 -6 -17.04 37.47 1 -5 -6 -5.38 9.98 1 -5 -6 -1.91 10.56 1 -6 -6 1.87 10.02 1 -6 -6 -0.69 10.12 1 -7 -6 -7.63 9.45 1 -7 -6 -5.74 9.77 2 -7 -6 1.17 9.72 1 -8 -6 10.85 10.06 1 -8 -6 31.71 10.90 2 -8 -6 38.80 11.19 2 -8 -6 29.76 10.77 1 -9 -6 20.95 11.13 1 -9 -6 40.51 11.90 2 -9 -6 12.68 9.34 2 -9 -6 1.92 9.28 3 -9 -6 2.05 9.33 1 -10 -6 59.19 13.39 1 -10 -6 38.06 12.46 2 -10 -6 11.32 9.63 2 -10 -6 16.13 10.29 3 -10 -6 -2.09 9.05 3 -10 -6 25.07 9.66 1 -11 -6 -5.80 9.41 1 -11 -6 -14.92 9.48 2 -11 -6 22.53 10.01 2 -11 -6 33.96 11.22 3 -11 -6 11.29 9.90 3 -11 -6 -11.74 6.78 4 -11 -6 -4.91 9.03 2 -12 -6 12.56 10.23 2 -12 -6 16.48 10.23 3 -12 -6 12.54 10.16 3 -12 -6 -31.23 8.86 1 -3 -5 20.88 31.11 1 -3 -5 16.57 36.68 1 -4 -5 82.87 36.72 1 -4 -5 198.45 52.14 1 -5 -5 226.39 51.23 1 -5 -5 212.01 58.92 1 -5 -5 41.11 13.03 1 -5 -5 17.46 12.52 2 -5 -5 30.05 49.44 2 -5 -5 70.65 52.40 1 -6 -5 17.83 12.36 1 -6 -5 20.76 12.58 2 -6 -5 27.53 44.05 2 -6 -5 81.57 54.74 1 -7 -5 10.95 12.32 1 -7 -5 19.67 12.00 2 -7 -5 24.36 13.00 2 -7 -5 23.51 12.16 1 -8 -5 59.12 13.37 1 -8 -5 75.70 14.34 2 -8 -5 43.48 12.95 2 -8 -5 39.73 13.29 1 -9 -5 6.16 11.02 1 -9 -5 0.12 10.98 2 -9 -5 106.13 17.14 2 -9 -5 143.44 19.63 3 -9 -5 -9.07 9.60 1 -10 -5 508.75 49.14 1 -10 -5 536.38 52.60 2 -10 -5 17.62 10.24 2 -10 -5 -26.94 7.82 3 -10 -5 0.47 9.52 3 -10 -5 7.02 10.73 1 -11 -5 21.23 12.39 1 -11 -5 26.40 12.51 2 -11 -5 0.75 9.62 2 -11 -5 -1.81 8.20 3 -11 -5 -10.55 9.52 3 -11 -5 14.94 9.83 4 -11 -5 17.24 9.92 1 -12 -5 1.52 10.57 1 -12 -5 25.49 10.32 2 -12 -5 -9.33 9.56 2 -12 -5 40.99 11.12 3 -12 -5 19.60 10.27 3 -12 -5 -1.37 9.82 4 -12 -5 1.76 9.51 4 -12 -5 9.27 9.68 1 -13 -5 1.45 10.44 1 -13 -5 -6.67 7.36 2 -13 -5 0.80 10.14 2 -13 -5 16.01 10.84 3 -13 -5 -1.73 10.33 3 -13 -5 17.03 10.41 1 -3 -4 21.93 35.13 1 -3 -4 7.11 43.25 1 -4 -4 64.57 37.28 1 -4 -4 99.10 49.75 1 -4 -4 46.38 11.86 1 -4 -4 35.18 11.65 1 -5 -4 197.88 50.45 1 -5 -4 260.80 63.82 1 -5 -4 5.17 10.47 1 -5 -4 9.53 10.90 2 -5 -4 18.29 50.62 2 -5 -4 27.31 49.83 1 -6 -4 43.03 40.46 1 -6 -4 234.14 59.44 1 -6 -4 23.43 11.04 1 -6 -4 19.43 11.16 2 -6 -4 55.27 47.31 2 -6 -4 69.36 54.42 2 -6 -4 -36.85 9.09 1 -7 -4 36.66 42.84 1 -7 -4 36.73 49.22 1 -7 -4 -2.07 11.70 1 -7 -4 23.86 12.64 2 -7 -4 0.01 43.09 2 -7 -4 11.15 49.20 2 -7 -4 139.08 20.34 2 -7 -4 226.63 25.28 3 -7 -4 -26.61 67.49 1 -8 -4 73.90 16.05 1 -8 -4 118.81 17.24 2 -8 -4 88.28 17.32 2 -8 -4 74.82 16.14 1 -9 -4 26.70 14.05 1 -9 -4 -48.88 10.26 2 -9 -4 130.52 19.76 2 -9 -4 118.65 19.03 3 -9 -4 19.87 12.20 3 -9 -4 27.66 12.03 1 -10 -4 526.76 51.15 1 -10 -4 358.37 37.42 2 -10 -4 32.20 11.88 2 -10 -4 -1.89 10.86 3 -10 -4 24.84 11.19 3 -10 -4 10.27 10.57 1 -11 -4 41.04 13.29 1 -11 -4 63.00 14.66 2 -11 -4 -2.72 10.35 2 -11 -4 -9.78 10.11 3 -11 -4 4.09 10.13 3 -11 -4 7.27 9.43 4 -11 -4 29.46 9.68 4 -11 -4 8.36 9.07 1 -12 -4 8.46 10.60 1 -12 -4 -7.00 10.97 2 -12 -4 32.92 11.96 2 -12 -4 20.88 11.23 3 -12 -4 11.26 8.85 3 -12 -4 4.62 9.71 4 -12 -4 13.33 9.54 4 -12 -4 2.44 9.20 1 -13 -4 8.00 10.13 1 -13 -4 6.22 9.96 2 -13 -4 12.20 10.49 2 -13 -4 5.96 9.22 3 -13 -4 -8.11 8.30 3 -13 -4 65.36 13.80 4 -13 -4 10.92 9.44 4 -13 -4 1.48 8.95 1 -14 -4 5.59 11.42 1 -14 -4 32.90 12.04 2 -14 -4 32.04 13.21 2 -14 -4 34.77 12.50 1 -3 -3 98.62 47.13 1 -3 -3 97.00 54.52 1 -4 -3 726.34 110.41 1 -4 -3 627.32 105.56 1 -4 -3 201.27 22.53 1 -4 -3 155.07 18.26 1 -5 -3 1409.39 191.58 1 -5 -3 838.37 128.02 1 -5 -3 530.80 48.35 1 -5 -3 388.33 36.77 2 -5 -3 25.69 63.68 2 -5 -3 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61.85 13.79 3 -14 0 4.31 9.45 3 -14 0 10.90 8.99 1 -15 0 139.16 20.26 1 -15 0 109.44 17.55 2 -15 0 9.33 10.85 2 -15 0 24.02 10.85 0 -1 1 12.59 34.67 0 -1 1 12.03 8.96 0 -1 1 -61.00 35.86 0 -1 1 40.12 9.25 0 -1 1 -23.70 38.41 0 -1 1 -28.58 37.29 0 -2 1 235.28 56.81 0 -2 1 237.21 23.64 0 -2 1 207.49 53.42 0 -2 1 236.89 23.06 0 -2 1 102.82 52.91 0 -2 1 149.18 54.88 1 -2 1 822.21 69.36 1 -2 1 645.65 54.78 0 -3 1 146.35 54.42 0 -3 1 155.15 18.17 0 -3 1 169.53 52.28 0 -3 1 132.86 16.04 0 -3 1 51.58 54.53 0 -3 1 46.38 53.34 1 -3 1 974.86 135.85 1 -3 1 706.23 103.14 1 -3 1 740.31 63.21 1 -3 1 698.88 59.70 0 -4 1 2184.76 284.22 0 -4 1 1465.12 124.46 0 -4 1 2127.41 276.71 0 -4 1 1302.78 110.81 0 -4 1 340.35 74.34 0 -4 1 440.10 85.78 1 -4 1 6748.92 845.63 1 -4 1 6653.61 832.71 1 -4 1 5848.36 487.27 1 -4 1 5978.40 498.17 0 -5 1 639.60 105.56 0 -5 1 415.14 39.09 0 -5 1 549.70 95.55 0 -5 1 364.26 34.62 0 -5 1 129.79 62.31 0 -5 1 242.62 76.31 1 -5 1 2504.60 324.93 1 -5 1 2738.01 352.63 1 -5 1 2090.26 176.07 1 -5 1 2045.84 172.52 2 -5 1 409.57 91.02 2 -5 1 488.97 93.12 2 -5 1 948.21 81.57 2 -5 1 977.29 84.00 0 -6 1 151.84 62.05 0 -6 1 31.85 12.81 0 -6 1 134.24 56.03 0 -6 1 35.79 12.47 0 -6 1 67.27 59.54 0 -6 1 93.45 67.12 1 -6 1 1623.42 218.48 1 -6 1 1886.73 249.17 1 -6 1 1739.73 147.48 1 -6 1 1726.00 146.43 2 -6 1 64.23 46.48 2 -6 1 52.51 40.31 2 -6 1 29.80 9.85 2 -6 1 28.97 9.56 0 -7 1 150.23 61.22 0 -7 1 77.25 14.53 0 -7 1 127.61 56.89 0 -7 1 86.50 14.30 0 -7 1 48.12 55.58 0 -7 1 35.94 59.15 1 -7 1 140.21 51.45 1 -7 1 189.80 52.04 1 -7 1 -6.85 9.35 1 -7 1 -0.12 9.51 2 -7 1 168.24 53.88 2 -7 1 181.56 50.03 2 -7 1 236.81 24.48 2 -7 1 253.04 25.69 3 -7 1 54.33 12.18 3 -7 1 36.06 10.41 0 -8 1 356.91 81.66 0 -8 1 90.94 15.28 0 -8 1 317.17 76.15 0 -8 1 59.87 13.89 0 -8 1 157.34 64.48 0 -8 1 190.05 70.07 1 -8 1 1256.74 174.13 1 -8 1 1058.05 152.25 1 -8 1 865.02 76.02 1 -8 1 831.90 73.20 2 -8 1 -16.86 20.43 2 -8 1 38.56 39.54 2 -8 1 23.35 10.44 2 -8 1 36.31 10.39 3 -8 1 11.04 48.06 3 -8 1 16.55 11.08 3 -8 1 22.85 10.39 0 -9 1 -14.89 25.00 0 -9 1 561.41 53.02 0 -9 1 1003.94 157.09 0 -9 1 786.35 72.20 0 -9 1 442.04 94.26 0 -9 1 354.73 89.73 1 -9 1 -0.12 0.72 1 -9 1 559.07 96.52 1 -9 1 205.47 23.72 1 -9 1 187.30 22.28 2 -9 1 119.86 50.92 2 -9 1 153.22 19.67 2 -9 1 184.07 21.18 3 -9 1 8.91 10.46 3 -9 1 5.63 9.30 4 -9 1 20.62 10.03 4 -9 1 -2.08 7.56 0 -10 1 4838.77 407.23 0 -10 1 9999.00 835.13 1 -10 1 135.53 19.76 1 -10 1 130.44 18.21 2 -10 1 116.55 17.32 2 -10 1 174.54 20.44 3 -10 1 277.68 29.41 3 -10 1 235.68 25.00 4 -10 1 54.57 10.98 4 -10 1 32.49 9.20 0 -11 1 467.72 47.22 0 -11 1 91.51 21.77 1 -11 1 15.54 11.74 1 -11 1 0.29 9.85 2 -11 1 30.93 11.34 2 -11 1 19.72 9.66 3 -11 1 169.29 20.93 3 -11 1 160.00 19.19 4 -11 1 16.64 8.56 4 -11 1 33.13 9.17 5 -11 1 2.89 7.41 0 -12 1 9.56 12.42 0 -12 1 5.49 12.36 1 -12 1 -13.49 10.27 1 -12 1 -1.89 8.59 2 -12 1 89.41 15.13 2 -12 1 80.43 13.20 3 -12 1 16.86 9.79 3 -12 1 7.56 7.97 4 -12 1 0.85 8.00 4 -12 1 4.95 7.59 5 -12 1 2.94 7.75 5 -12 1 6.89 7.94 0 -13 1 27.02 12.23 1 -13 1 53.61 13.72 1 -13 1 86.83 14.48 2 -13 1 10.42 10.48 2 -13 1 2.09 8.68 3 -13 1 0.35 8.81 3 -13 1 11.07 7.94 4 -13 1 26.29 9.71 4 -13 1 24.33 9.17 0 -14 1 63.52 14.31 1 -14 1 11.28 11.16 1 -14 1 39.29 11.49 2 -14 1 74.64 14.63 2 -14 1 114.45 16.68 3 -14 1 5.44 9.30 3 -14 1 25.34 9.09 0 -15 1 8.25 10.30 1 -15 1 31.92 11.40 1 -15 1 25.72 10.64 0 -1 2 3392.23 282.77 0 -1 2 4192.63 349.16 0 -1 2 2845.43 357.07 0 -1 2 2091.88 265.89 0 -2 2 37.86 35.63 0 -2 2 136.74 15.52 0 -2 2 12.68 34.58 0 -2 2 191.18 19.30 0 -2 2 25.61 40.51 0 -2 2 53.07 42.73 1 -2 2 57.84 7.26 1 -2 2 68.75 7.58 0 -3 2 56.61 39.40 0 -3 2 38.11 10.48 0 -3 2 -186.98 40.28 0 -3 2 18.30 8.92 0 -3 2 23.18 46.30 0 -3 2 14.20 50.83 1 -3 2 81.57 48.78 1 -3 2 107.26 38.89 1 -3 2 68.70 9.68 1 -3 2 105.40 11.21 0 -4 2 467.00 80.68 0 -4 2 612.38 54.26 0 -4 2 287.86 58.78 0 -4 2 565.13 50.41 0 -4 2 119.70 56.68 0 -4 2 86.58 64.12 1 -4 2 546.63 87.96 1 -4 2 517.48 80.00 1 -4 2 536.94 46.87 1 -4 2 542.19 47.13 2 -4 2 375.41 33.62 2 -4 2 399.96 35.48 0 -5 2 268.47 61.86 0 -5 2 260.72 26.87 0 -5 2 194.41 52.93 0 -5 2 350.85 33.65 0 -5 2 51.35 53.89 0 -5 2 -300.53 66.56 1 -5 2 228.09 57.01 1 -5 2 334.46 61.96 1 -5 2 23.33 9.88 1 -5 2 20.14 9.15 2 -5 2 48.90 43.86 2 -5 2 166.46 17.41 2 -5 2 162.67 16.93 0 -6 2 -80.61 45.01 0 -6 2 203.94 22.74 0 -6 2 180.19 52.63 0 -6 2 207.98 23.24 0 -6 2 42.73 52.58 0 -6 2 24.33 59.99 1 -6 2 1370.62 185.36 1 -6 2 1268.05 171.47 1 -6 2 1332.66 113.56 1 -6 2 1281.78 109.28 2 -6 2 35.62 43.09 2 -6 2 33.11 34.07 2 -6 2 61.75 10.70 2 -6 2 29.50 8.55 3 -6 2 19.05 8.51 0 -7 2 174.62 52.17 0 -7 2 100.64 15.34 0 -7 2 162.18 51.25 0 -7 2 90.54 15.15 0 -7 2 29.15 49.87 0 -7 2 2.30 56.21 1 -7 2 154.59 45.12 1 -7 2 81.09 38.78 1 -7 2 48.11 10.95 1 -7 2 53.64 11.11 2 -7 2 -2.01 30.60 2 -7 2 76.56 36.79 2 -7 2 61.48 11.38 2 -7 2 33.20 9.47 3 -7 2 26.05 10.23 3 -7 2 44.12 10.69 0 -8 2 379.53 69.42 0 -8 2 67.29 14.44 0 -8 2 59.44 46.47 0 -8 2 62.13 14.57 0 -8 2 16.81 51.94 0 -8 2 24.83 58.12 1 -8 2 -44.85 30.13 1 -8 2 232.21 54.88 1 -8 2 89.81 14.45 1 -8 2 117.44 15.78 2 -8 2 -0.11 0.64 2 -8 2 210.88 52.31 2 -8 2 329.61 32.36 2 -8 2 102.82 14.26 3 -8 2 16.37 9.93 3 -8 2 36.49 9.77 0 -9 2 -0.12 0.73 0 -9 2 488.80 47.79 0 -9 2 632.73 106.29 0 -9 2 492.12 47.92 0 -9 2 97.97 62.11 0 -9 2 86.02 67.18 1 -9 2 651.15 106.05 1 -9 2 626.75 57.26 2 -9 2 8.74 10.63 2 -9 2 22.25 9.36 3 -9 2 157.74 18.66 3 -9 2 166.46 18.81 4 -9 2 47.52 10.32 4 -9 2 46.69 9.91 0 -10 2 1232.51 108.87 0 -10 2 1075.82 96.11 1 -10 2 -4.30 10.48 2 -10 2 44.90 11.60 2 -10 2 49.16 10.63 3 -10 2 19.59 8.78 3 -10 2 7.84 8.13 4 -10 2 10.48 8.06 4 -10 2 4.81 7.48 0 -11 2 48.32 16.03 0 -11 2 23.96 14.11 1 -11 2 1.20 9.83 2 -11 2 18.10 9.51 2 -11 2 16.53 8.74 3 -11 2 10.18 8.30 3 -11 2 7.93 7.62 4 -11 2 11.69 8.25 4 -11 2 13.07 7.69 5 -11 2 0.11 7.50 0 -12 2 37.48 12.02 0 -12 2 16.01 11.00 1 -12 2 45.21 11.87 2 -12 2 22.78 9.77 2 -12 2 20.07 8.50 3 -12 2 0.62 7.71 3 -12 2 -2.47 7.49 4 -12 2 11.35 8.33 4 -12 2 -13.46 7.20 0 -13 2 -1.53 8.02 0 -13 2 -0.45 9.32 1 -13 2 50.85 12.36 2 -13 2 80.74 13.83 2 -13 2 65.16 11.68 3 -13 2 25.44 9.35 3 -13 2 42.12 9.88 0 -14 2 -29.01 7.63 0 -14 2 5.83 9.91 1 -14 2 57.54 13.26 2 -14 2 -2.55 9.03 2 -14 2 11.24 8.68 0 -15 2 79.28 14.59 0 -15 2 34.80 13.08 1 0 3 13.61 5.43 1 0 3 -0.19 5.70 0 -1 3 21.40 25.64 1 -1 3 348.35 30.85 1 -1 3 383.73 33.98 1 -1 3 377.99 32.03 0 -2 3 30.71 35.99 0 -2 3 86.42 12.94 0 -2 3 90.78 13.49 0 -2 3 22.43 34.40 0 -2 3 28.05 45.04 1 -2 3 411.02 36.86 1 -2 3 326.78 30.32 0 -3 3 43.98 37.49 0 -3 3 145.46 17.32 0 -3 3 119.46 15.66 0 -3 3 25.10 39.88 0 -3 3 23.85 51.71 1 -3 3 279.86 58.10 1 -3 3 766.00 66.55 1 -3 3 216.05 44.31 1 -3 3 303.04 29.81 0 -4 3 193.84 50.18 0 -4 3 748.15 65.68 0 -4 3 60.43 38.36 0 -4 3 618.76 55.20 0 -4 3 70.03 43.98 0 -4 3 34.72 55.27 1 -4 3 1470.77 193.52 1 -4 3 2893.09 243.11 1 -4 3 2005.45 257.00 2 -4 3 34.12 7.31 2 -4 3 48.23 7.35 0 -5 3 328.32 64.35 0 -5 3 857.75 75.03 0 -5 3 143.12 44.78 0 -5 3 823.83 72.55 0 -5 3 108.31 48.24 0 -5 3 236.81 65.66 1 -5 3 468.61 76.07 1 -5 3 207.33 23.19 1 -5 3 582.49 86.50 2 -5 3 62.85 43.19 2 -5 3 143.69 15.52 2 -5 3 132.78 14.57 0 -6 3 6.32 40.32 0 -6 3 53.86 12.13 0 -6 3 6.97 35.76 0 -6 3 37.70 11.03 0 -6 3 0.98 43.13 0 -6 3 78.96 53.83 1 -6 3 832.71 119.62 1 -6 3 615.53 55.93 1 -6 3 795.56 112.43 2 -6 3 146.84 47.70 2 -6 3 64.61 34.08 2 -6 3 93.29 12.69 2 -6 3 99.18 12.84 3 -6 3 0.79 8.19 3 -6 3 20.08 8.83 0 -7 3 -2.14 42.31 0 -7 3 3.58 11.23 0 -7 3 3.02 36.09 0 -7 3 48.87 10.31 0 -7 3 24.04 46.51 0 -7 3 20.36 53.21 1 -7 3 205.88 47.95 1 -7 3 18.37 11.19 1 -7 3 80.20 35.52 2 -7 3 27.65 9.19 2 -7 3 -2.14 7.86 3 -7 3 6.04 8.55 3 -7 3 10.19 8.04 0 -8 3 -23.05 25.03 0 -8 3 173.65 22.81 0 -8 3 107.02 44.82 0 -8 3 11.77 12.04 0 -8 3 38.36 49.85 0 -8 3 46.63 56.07 1 -8 3 -0.11 0.68 1 -8 3 30.03 12.61 2 -8 3 66.93 11.74 2 -8 3 69.65 11.41 3 -8 3 -5.13 7.39 3 -8 3 10.10 7.30 4 -8 3 0.40 6.22 0 -9 3 1037.05 92.64 0 -9 3 1056.44 93.85 1 -9 3 0.90 11.71 2 -9 3 110.33 14.61 2 -9 3 112.91 14.59 3 -9 3 43.95 9.37 3 -9 3 22.32 8.18 4 -9 3 12.37 7.36 4 -9 3 20.88 7.43 0 -10 3 215.25 26.82 0 -10 3 209.59 26.59 1 -10 3 -4.53 10.09 2 -10 3 139.16 17.26 2 -10 3 146.92 17.28 3 -10 3 0.57 7.47 3 -10 3 6.59 7.36 4 -10 3 16.08 7.29 4 -10 3 8.76 7.03 0 -11 3 390.99 39.71 0 -11 3 391.24 40.75 1 -11 3 3.36 9.56 2 -11 3 1.53 7.99 2 -11 3 2.84 7.73 3 -11 3 79.08 12.87 3 -11 3 81.33 12.39 4 -11 3 -2.30 7.25 4 -11 3 -5.60 7.19 0 -12 3 28.87 12.18 0 -12 3 36.12 12.99 1 -12 3 10.94 9.67 2 -12 3 17.18 8.49 2 -12 3 4.44 7.78 3 -12 3 15.09 8.55 3 -12 3 5.83 8.13 0 -13 3 47.06 13.01 0 -13 3 23.20 11.49 1 -13 3 -15.88 9.39 2 -13 3 -3.12 8.08 2 -13 3 -5.64 7.53 0 -14 3 57.65 13.79 0 -14 3 52.56 13.56 1 -14 3 7.60 10.96 1 0 4 20.42 5.58 1 0 4 21.53 6.22 0 -1 4 1100.86 141.99 1 -1 4 68.56 9.39 1 -1 4 94.98 11.65 0 -2 4 566.58 49.72 0 -2 4 645.82 56.80 0 -2 4 458.68 68.10 0 -2 4 188.35 48.19 1 -2 4 68.99 10.27 1 -2 4 64.64 10.90 0 -3 4 4.73 31.30 0 -3 4 155.80 17.77 0 -3 4 205.55 22.02 0 -3 4 12.28 31.87 0 -3 4 -10.67 43.44 1 -3 4 5.00 34.54 1 -3 4 65.44 11.03 1 -3 4 15.36 26.86 1 -3 4 48.08 10.82 2 -3 4 18.06 4.43 0 -4 4 12.00 33.29 0 -4 4 36.15 10.85 0 -4 4 50.29 11.94 0 -4 4 3.02 33.71 0 -4 4 28.51 46.64 1 -4 4 18.29 32.20 1 -4 4 2.95 9.43 1 -4 4 40.60 28.55 1 -4 4 -1.99 10.17 2 -4 4 53.27 8.00 2 -4 4 58.62 7.25 0 -5 4 35.49 36.22 0 -5 4 162.10 19.33 0 -5 4 208.30 23.20 0 -5 4 3.81 36.83 0 -5 4 -9.05 51.81 1 -5 4 111.62 39.80 1 -5 4 189.88 21.52 1 -5 4 124.54 36.10 1 -5 4 199.58 22.64 2 -5 4 29.76 7.77 2 -5 4 59.52 8.65 0 -6 4 67.87 40.38 0 -6 4 165.17 20.65 0 -6 4 17.35 37.43 0 -6 4 274.04 28.67 0 -6 4 18.61 40.97 0 -6 4 -228.98 53.30 1 -6 4 223.24 51.37 1 -6 4 167.35 20.66 1 -6 4 274.85 52.72 1 -6 4 150.95 19.67 2 -6 4 7.58 7.75 2 -6 4 1.19 6.94 3 -6 4 18.14 7.02 3 -6 4 14.74 6.67 0 -7 4 150.63 43.27 0 -7 4 54.73 13.13 0 -7 4 13.32 36.86 0 -7 4 45.50 12.62 0 -7 4 10.76 42.24 0 -7 4 20.39 54.92 1 -7 4 18.74 11.86 1 -7 4 16.56 11.81 2 -7 4 48.91 9.61 2 -7 4 26.65 8.34 3 -7 4 -3.69 6.82 3 -7 4 -2.64 6.34 0 -8 4 10.37 12.24 0 -8 4 24.59 12.32 1 -8 4 1.06 10.80 1 -8 4 16.34 11.30 2 -8 4 14.17 8.04 2 -8 4 18.71 7.79 3 -8 4 8.40 7.50 3 -8 4 5.75 6.60 4 -8 4 1.51 6.52 4 -8 4 9.95 6.25 0 -9 4 283.82 30.79 0 -9 4 262.25 29.61 1 -9 4 108.07 16.36 1 -9 4 99.99 15.69 2 -9 4 31.45 8.58 2 -9 4 13.37 7.53 3 -9 4 28.41 8.78 3 -9 4 35.65 8.31 4 -9 4 -7.63 6.81 4 -9 4 1.74 6.50 0 -10 4 63.68 14.34 0 -10 4 70.01 15.41 1 -10 4 24.00 10.52 1 -10 4 15.52 10.64 2 -10 4 8.97 7.86 2 -10 4 11.27 7.71 3 -10 4 11.38 7.51 3 -10 4 10.46 6.91 4 -10 4 2.11 6.90 4 -10 4 -0.26 6.41 0 -11 4 21.60 11.84 0 -11 4 59.51 12.60 1 -11 4 26.22 10.64 1 -11 4 32.65 11.75 2 -11 4 16.29 8.54 2 -11 4 7.38 7.45 3 -11 4 15.22 7.65 3 -11 4 2.31 7.20 0 -12 4 9.54 10.38 0 -12 4 -25.36 7.73 1 -12 4 39.24 11.96 1 -12 4 16.86 10.64 2 -12 4 23.92 8.65 2 -12 4 7.46 7.31 0 -13 4 1.98 9.73 0 -13 4 17.79 9.13 1 -13 4 60.70 14.23 1 -13 4 30.79 11.67 1 0 5 51.63 7.92 1 0 5 10.17 7.01 0 -1 5 -1.06 19.28 1 -1 5 13.91 7.48 1 -1 5 12.42 8.11 0 -2 5 13.09 8.98 0 -2 5 24.72 24.57 1 -2 5 22.43 8.61 1 -2 5 54.20 10.43 0 -3 5 7.31 27.94 0 -3 5 26.93 10.18 0 -3 5 20.35 10.64 0 -3 5 16.74 29.46 0 -3 5 1.77 38.37 1 -3 5 71.01 12.05 1 -3 5 48.02 29.28 1 -3 5 59.65 11.43 2 -3 5 -53.09 4.90 0 -4 5 17.62 30.94 0 -4 5 226.39 24.21 0 -4 5 248.84 26.15 0 -4 5 33.10 32.94 0 -4 5 29.86 43.33 1 -4 5 45.99 11.58 1 -4 5 32.34 11.23 2 -4 5 2.72 4.53 0 -5 5 21.22 36.04 0 -5 5 89.33 15.07 0 -5 5 85.69 15.14 0 -5 5 7.92 38.04 1 -5 5 237.94 25.30 1 -5 5 257.81 26.94 2 -5 5 18.30 5.97 3 -5 5 -42.43 4.84 0 -6 5 57.60 13.13 0 -6 5 73.96 14.36 1 -6 5 19.55 10.70 1 -6 5 16.39 10.71 2 -6 5 0.76 5.89 3 -6 5 31.35 6.58 3 -6 5 34.14 6.62 0 -7 5 16.96 11.10 0 -7 5 29.74 11.78 1 -7 5 10.99 9.77 1 -7 5 4.13 10.40 2 -7 5 17.87 6.72 3 -7 5 9.27 6.09 3 -7 5 4.29 5.68 4 -7 5 -0.04 5.14 0 -8 5 48.34 12.74 0 -8 5 51.61 13.20 1 -8 5 15.85 10.22 1 -8 5 -2.27 10.10 2 -8 5 17.84 7.21 3 -8 5 15.42 6.84 3 -8 5 8.59 6.00 4 -8 5 0.77 6.09 4 -8 5 5.26 6.20 0 -9 5 58.37 12.91 0 -9 5 38.53 12.49 1 -9 5 38.79 11.40 1 -9 5 22.01 11.02 2 -9 5 0.54 6.97 3 -9 5 5.62 6.77 3 -9 5 4.12 6.32 0 -10 5 28.23 11.12 0 -10 5 19.15 10.81 1 -10 5 0.45 9.80 1 -10 5 -1.93 9.16 2 -10 5 32.12 9.14 3 -10 5 6.28 7.90 0 -11 5 22.60 10.74 0 -11 5 18.81 10.73 1 -11 5 10.74 10.13 1 -11 5 -3.31 8.88 2 -11 5 6.65 7.04 0 -12 5 13.58 9.88 0 -12 5 -7.46 9.48 1 -12 5 17.66 10.49 1 -12 5 20.16 9.87 1 0 6 1.68 6.39 2 0 6 45.56 6.78 2 0 6 24.77 6.08 1 -1 6 22.41 7.00 1 -1 6 27.83 7.96 2 -1 6 58.28 8.49 2 -1 6 55.83 8.71 2 -1 6 51.24 6.54 2 -1 6 54.22 6.42 1 -2 6 4.42 7.03 1 -2 6 -1.00 7.69 2 -2 6 0.56 6.14 2 -2 6 1.65 6.50 2 -2 6 5.22 2.82 0 -3 6 38.91 10.87 0 -3 6 66.51 12.49 1 -3 6 10.92 7.75 1 -3 6 14.68 8.42 2 -3 6 -8.76 6.62 2 -3 6 -2.66 7.41 0 -4 6 -4.88 9.00 0 -4 6 -4.03 9.48 1 -4 6 12.07 8.20 1 -4 6 21.14 9.05 2 -4 6 -0.03 7.27 2 -4 6 6.04 8.49 0 -5 6 -2.15 8.99 0 -5 6 -9.65 9.44 1 -5 6 5.01 8.51 1 -5 6 18.90 9.41 2 -5 6 -1.74 7.65 3 -5 6 -0.92 3.82 3 -5 6 6.44 4.09 0 -6 6 29.62 10.22 0 -6 6 31.05 11.47 1 -6 6 -3.01 8.20 1 -6 6 5.03 9.00 2 -6 6 32.48 9.61 3 -6 6 14.42 5.31 3 -6 6 -34.69 4.39 0 -7 6 24.72 10.17 0 -7 6 1.63 9.68 1 -7 6 -4.20 8.05 1 -7 6 5.33 8.92 2 -7 6 16.91 8.96 3 -7 6 -3.12 5.32 3 -7 6 6.43 5.21 0 -8 6 2.79 9.68 0 -8 6 7.36 9.65 1 -8 6 2.25 8.99 1 -8 6 10.51 9.44 2 -8 6 23.72 9.44 0 -9 6 28.62 11.16 0 -9 6 12.74 10.86 1 -9 6 2.28 9.36 1 -9 6 -6.93 9.15 2 -9 6 22.56 9.71 0 -10 6 19.53 10.23 0 -10 6 20.96 10.90 1 -10 6 17.31 10.16 1 -10 6 -6.86 9.68 0 -11 6 7.03 9.19 0 -11 6 6.77 9.39 2 0 7 4.38 4.48 2 0 7 2.53 4.89 1 -1 7 2.19 5.29 1 -1 7 1.86 6.23 2 -1 7 -6.61 5.08 2 -1 7 -3.83 5.80 2 -1 7 6.92 4.37 2 -1 7 2.83 3.60 1 -2 7 4.95 6.11 1 -2 7 7.33 7.09 2 -2 7 -3.94 5.71 2 -2 7 -2.80 6.64 2 -2 7 0.13 3.12 0 -3 7 10.60 8.12 1 -3 7 5.01 6.36 1 -3 7 13.06 7.78 2 -3 7 -3.42 6.15 2 -3 7 3.55 7.20 0 -4 7 10.31 7.65 0 -4 7 10.21 8.51 1 -4 7 4.16 6.72 1 -4 7 0.70 7.50 2 -4 7 -7.94 6.67 2 -4 7 -1.48 7.48 0 -5 7 -4.10 7.90 0 -5 7 8.40 8.61 1 -5 7 16.69 7.95 1 -5 7 17.61 8.51 2 -5 7 -6.79 7.33 2 -5 7 12.20 8.13 0 -6 7 12.28 8.63 0 -6 7 28.45 9.72 1 -6 7 4.34 7.76 1 -6 7 1.68 8.16 2 -6 7 -0.13 7.78 2 -6 7 -4.63 7.80 0 -7 7 11.08 8.72 0 -7 7 -1.35 8.57 1 -7 7 11.38 7.89 1 -7 7 3.79 8.38 0 -8 7 1.42 9.07 0 -8 7 -2.57 9.22 1 -8 7 5.74 8.06 1 -8 7 7.94 8.72 0 -9 7 3.23 9.51 0 -9 7 13.33 10.09 1 -1 8 3.56 5.97 1 -2 8 -0.98 5.91 1 -2 8 4.63 6.46 0 -3 8 0.15 6.87 1 -3 8 -6.53 6.06 1 -3 8 14.70 7.10 0 -4 8 -2.92 6.97 0 -4 8 9.20 7.76 1 -4 8 -0.51 6.67 1 -4 8 11.88 7.27 0 -5 8 8.66 7.08 0 -5 8 19.00 8.10 0 -6 8 -11.38 7.58 0 -6 8 -2.15 8.02 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 81314 _shelx_res_file ; nicotinic_acid_2x-merged.res created by SHELXL-2014/8 TITL nicotinic_acid_2x-merged.res in P2(1)/c REM Old TITL na_merge in P2(1)_c REM SHELXT solution in P2(1)/c REM R1 0.460, Rweak 0.390, Alpha 0.184, Orientation a'=c, b'=-b, c'=a REM Formula found by SHELXT: C5 N3 O CELL 0.02508 7.4060 11.6915 7.3770 90.000 114.448 90.000 ZERR 24.000 0.0250 0.0020 0.0110 0.000 0.140 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 0.86500 = 51.65125 0.21560 0.00330 0.00160 11.500 0.68000 12.01000 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 = 57.79977 0.00304 0.00000 0.00000 0.624 0.35000 1.00800 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 1.16630 = 0.58260 -11.52901 0.00610 0.00330 19.600 0.68000 14.01000 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 = 32.90894 0.25080 0.01060 0.00600 32.500 0.68000 16.00000 UNIT 24 20 4 8 L.S. 100 BOND $H LIST 6 FMAP 2 EQIV $1 -x+1, y-1/2, -z+1/2 ACTA PLAN 20 WGHT 0.200000 FVAR 1.70177 C6 1 0.637740 0.575767 0.291936 11.00000 0.03800 C1 1 0.655367 0.793135 0.279139 11.00000 0.04533 AFIX 43 H1 2 0.522981 0.797748 0.258787 11.00000 -1.20000 AFIX 0 O1 4 0.446915 0.586754 0.249470 11.00000 0.06464 AFIX 147 HO 2 0.392298 0.524371 0.217330 11.00000 -0.00100 AFIX 0 N1 3 0.769786 0.891233 0.289479 11.00000 0.04585 O2 4 0.701526 0.486549 0.299157 11.00000 0.08723 C2 1 0.758171 0.683439 0.302479 11.00000 0.04942 C5 1 0.951630 0.879516 0.333692 11.00000 0.04818 AFIX 43 H5 2 1.026164 0.945344 0.345458 11.00000 -1.20000 REM ##### REM ##### AFIX 0 C4 1 1.047408 0.776961 0.365654 11.00000 0.06289 AFIX 43 H2 2 1.183980 0.778038 0.404756 11.00000 -1.20000 REM ##### AFIX 0 C3 1 0.960179 0.675694 0.345098 11.00000 0.04409 AFIX 43 H3 2 1.026604 0.606620 0.357743 11.00000 -1.20000 REM ##### AFIX 0 HKLF 4 REM nicotinic_acid_2x-merged.res in P2(1)/c REM R1 = 0.3371 for 303 Fo > 4sig(Fo) and 0.4019 for all 552 data REM 39 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.550, deepest hole -0.816, 1-sigma level 0.173 Q1 1 1.1205 0.7195 0.1597 11.00000 0.05 0.55 Q2 1 0.5835 0.7950 0.2012 11.00000 0.05 0.53 Q3 1 0.4290 0.8148 0.1789 11.00000 0.05 0.53 Q4 1 0.7190 0.6810 0.3564 11.00000 0.05 0.50 Q5 1 0.8321 0.6787 0.2406 11.00000 0.05 0.47 Q6 1 0.8954 0.6388 0.1729 11.00000 0.05 0.44 Q7 1 0.6298 0.5812 0.2053 11.00000 0.05 0.43 Q8 1 0.4379 0.5934 0.1430 11.00000 0.05 0.42 Q9 1 0.8243 0.8350 0.1497 11.00000 0.05 0.40 Q10 1 0.7098 0.8940 0.1937 11.00000 0.05 0.37 Q11 1 0.5756 0.7426 0.1411 11.00000 0.05 0.35 Q12 1 0.6754 0.4852 0.3752 11.00000 0.05 0.31 Q13 1 0.4856 0.4369 0.3978 11.00000 0.05 0.29 Q14 1 0.9270 0.8816 0.2413 11.00000 0.05 0.29 Q15 1 0.8730 1.0574 0.3297 11.00000 0.05 0.28 Q16 1 0.2987 0.6419 0.1256 11.00000 0.05 0.28 Q17 1 0.9935 1.0436 0.3156 11.00000 0.05 0.28 Q18 1 0.6888 0.6394 0.4930 11.00000 0.05 0.26 Q19 1 0.9108 0.6682 0.4224 11.00000 0.05 0.26 Q20 1 0.7170 0.3828 0.3103 11.00000 0.05 0.26 ; _shelx_res_checksum 29007 data_carbamazepine_adt3d _audit_creation_method 'SIR-2014' _journal_date_recd_electronic 2015-07-24 _journal_date_accepted 2015-11-25 _journal_name_full 'Acta Crystallographica, Section A' _journal_year 2016 _journal_volume 72 _journal_issue 2 _journal_page_first 0 _journal_page_last 0 _journal_paper_category FA _journal_paper_doi 10.1107/S2053273315022500 _journal_coeditor_code TD5026 _database_code_depnum_ccdc_archive 'CCDC 1438806' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C15 H12 N2 O' _chemical_formula_sum 'C15 H12 N2 O' _chemical_formula_weight 236.27 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' 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' _cell_length_a 7.680 _cell_length_b 11.440 _cell_length_c 13.920 _cell_angle_alpha 90 _cell_angle_beta 91.220 _cell_angle_gamma 90 _cell_volume 1222.72 _cell_formula_units_Z 4 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 293(2) _exptl_crystal_description 'nanocrystal' _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_diffrn 1.284 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu 0.0000 _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 293 _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_measurement_device_type 'Philips EM30 LaB6 Electron Microscope' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 3962 _diffrn_reflns_av_R_equivalents 0.1358 _diffrn_reflns_theta_min 0.08 _diffrn_reflns_theta_max 1.04 _diffrn_reflns_theta_full 1.01 _diffrn_measured_fraction_theta_max 0.5 _diffrn_measured_fraction_theta_full 0.53 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_observed_status _refln_phase_calc 2 9 5 o 179 0 11 7 o 179 3 5 -9 o 0 3 8 -15 o 179 0 8 4 o 179 2 12 3 o 0 1 11 7 o 0 0 11 2 o 0 4 4 -12 o 179 2 8 5 o 0 7 12 -2 o 0 2 5 -10 o 0 4 8 -8 o 179 3 7 -17 o 0 3 10 -14 o 179 0 15 3 o 179 3 11 3 o 179 3 10 -8 o 179 2 6 -8 o 179 1 12 4 o 179 1 7 -3 o 179 1 11 13 o 0 3 10 5 o 0 3 7 3 o 0 4 10 -5 o 0 5 7 -14 o 0 1 7 -9 o 0 1 10 7 o 179 4 12 5 o 179 1 9 -8 o 0 0 14 9 o 179 3 15 -2 o 0 2 10 8 o 179 5 7 -13 o 179 0 14 0 o 179 1 9 5 o 179 2 9 -3 o 0 1 5 3 o 0 0 8 5 o 179 5 11 -8 o 179 1 5 4 o 0 1 10 8 o 0 2 12 -1 o 0 3 5 -10 o 179 2 6 0 o 179 0 8 8 o 179 2 7 8 o 179 3 8 -10 o 179 4 8 -6 o 0 0 13 7 o 0 1 6 -9 o 179 2 11 8 o 179 4 9 -5 o 179 2 14 4 o 0 4 4 -11 o 0 4 5 -14 o 179 1 12 -12 o 0 4 10 -7 o 179 3 4 -3 o 0 1 6 -4 o 179 1 9 4 o 179 0 13 11 o 0 2 12 11 o 179 3 5 -13 o 0 8 8 -7 o 0 0 11 13 o 179 0 12 12 o 179 1 11 -5 o 179 3 7 -12 o 0 1 11 -9 o 179 3 8 -16 o 179 3 9 4 o 0 0 13 9 o 0 1 11 2 o 179 0 9 13 o 179 5 7 -16 o 0 1 8 -1 o 0 3 6 -8 o 0 2 10 14 o 0 4 5 -11 o 0 5 6 -7 o 0 1 6 2 o 179 0 7 17 o 179 0 5 5 o 179 2 11 -13 o 179 1 10 -7 o 0 2 15 0 o 0 4 5 -13 o 0 3 10 14 o 0 3 10 -7 o 0 2 11 6 o 179 2 13 5 o 0 6 11 9 o 179 0 7 16 o 179 0 13 8 o 0 1 10 -14 o 0 1 13 -6 o 0 1 7 -5 o 0 2 7 -2 o 179 4 3 -11 o 179 4 13 3 o 179 2 10 4 o 179 4 3 -14 o 0 1 9 10 o 0 1 7 7 o 0 0 10 6 o 0 3 7 -8 o 0 3 10 -13 o 0 0 10 7 o 0 6 9 -1 o 0 0 6 1 o 0 5 9 -5 o 0 3 13 -8 o 179 5 12 -7 o 0 1 12 2 o 0 3 7 -13 o 179 3 14 -4 o 179 3 4 -11 o 179 2 1 -10 o 179 2 4 -9 o 179 1 15 6 o 0 3 7 5 o 179 3 10 1 o 179 3 3 -10 o 0 4 2 -15 o 0 0 11 4 o 179 2 5 -4 o 179 0 8 6 o 179 2 14 8 o 179 2 8 -10 o 0 3 7 7 o 0 0 14 6 o 179 3 13 1 o 0 2 3 -5 o 0 2 10 -2 o 0 3 9 6 o 179 5 9 -11 o 0 3 8 -12 o 179 7 10 -6 o 0 2 12 0 o 179 0 8 7 o 179 3 8 -5 o 179 5 13 -2 o 179 5 13 2 o 179 1 6 -3 o 179 7 12 1 o 0 1 7 -6 o 179 2 9 7 o 179 4 11 -9 o 179 1 7 -7 o 0 7 9 -7 o 0 1 11 6 o 0 5 8 1 o 0 0 10 5 o 0 4 11 -5 o 0 2 9 -14 o 0 1 11 5 o 0 6 10 -8 o 179 4 12 -8 o 0 7 8 -9 o 0 4 10 -8 o 179 1 6 -18 o 179 3 3 -12 o 179 4 13 5 o 0 4 13 6 o 179 5 9 -3 o 0 2 13 2 o 0 4 6 -6 o 179 5 6 -6 o 0 5 8 -12 o 179 4 8 -12 o 0 5 11 -4 o 0 5 11 4 o 0 2 7 2 o 0 3 2 -19 o 179 1 3 -5 o 179 1 14 -9 o 0 4 10 -11 o 0 2 3 -13 o 179 2 8 -13 o 179 3 9 -15 o 179 1 8 8 o 179 2 9 -15 o 179 1 7 -14 o 179 2 7 4 o 179 2 12 -11 o 0 3 11 -10 o 179 0 14 7 o 179 2 4 -12 o 179 0 7 10 o 179 3 8 -14 o 0 2 7 -7 o 179 8 7 -11 o 179 5 8 -7 o 179 0 6 16 o 179 1 13 -3 o 0 4 6 -5 o 179 0 8 3 o 179 4 8 -9 o 179 4 7 -16 o 179 0 5 1 o 179 2 7 9 o 0 1 14 4 o 0 2 9 8 o 0 7 11 -1 o 0 4 9 -4 o 179 4 9 -9 o 0 0 10 14 o 0 1 9 0 o 0 1 13 5 o 0 6 12 0 o 179 4 8 -10 o 0 6 7 -10 o 0 1 7 -15 o 179 1 11 4 o 0 1 2 -5 o 0 4 7 -11 o 179 2 13 -9 o 179 2 8 -2 o 179 1 10 -11 o 0 5 3 -13 o 0 0 13 10 o 0 4 9 -10 o 179 2 5 5 o 0 0 3 2 o 0 5 7 -12 o 0 1 5 -6 o 0 7 8 -6 o 179 4 13 -6 o 179 1 6 -11 o 179 1 10 3 o 179 3 15 -4 o 0 2 8 4 o 179 1 12 -8 o 179 1 3 -1 o 0 3 6 -7 o 179 2 11 -11 o 179 1 13 8 o 179 4 5 -17 o 0 4 10 -9 o 0 4 11 -10 o 0 3 3 -19 o 179 3 7 -7 o 179 2 15 1 o 0 5 10 -9 o 179 1 9 7 o 179 3 7 -15 o 179 1 9 -2 o 179 2 10 -13 o 0 3 11 7 o 179 3 4 -10 o 0 4 7 -12 o 0 1 12 12 o 179 6 7 -8 o 0 4 4 -10 o 179 0 16 1 o 179 3 6 -15 o 0 3 12 8 o 179 2 7 1 o 0 4 7 -4 o 0 2 3 -6 o 0 3 8 -7 o 0 3 12 -7 o 179 4 14 -1 o 0 2 11 10 o 0 1 2 -9 o 0 2 4 3 o 179 3 14 -2 o 0 1 2 -4 o 0 3 7 -14 o 0 2 7 -1 o 0 4 8 -7 o 0 2 11 -9 o 0 0 9 9 o 0 1 9 15 o 179 2 14 7 o 179 1 14 -1 o 0 3 0 -11 o 0 2 10 -1 o 179 5 8 -2 o 179 3 14 6 o 179 2 10 7 o 0 3 10 8 o 0 3 9 13 o 179 4 6 -15 o 179 0 11 11 o 0 2 15 4 o 0 0 12 10 o 179 2 13 -7 o 179 2 14 5 o 179 0 5 14 o 0 5 6 -11 o 0 6 6 -14 o 0 2 12 -2 o 179 2 3 -4 o 0 0 6 0 o 179 3 11 12 o 0 1 13 1 o 0 2 9 1 o 179 1 10 -13 o 179 3 12 1 o 179 1 5 -7 o 179 3 9 -10 o 0 6 9 -9 o 0 5 12 6 o 0 4 10 -3 o 0 2 11 12 o 179 3 5 -12 o 179 0 9 8 o 179 2 15 -4 o 0 7 10 -1 o 179 3 8 -8 o 0 1 4 1 o 179 0 5 4 o 179 1 3 1 o 180 3 6 3 o 0 0 13 1 o 179 4 2 -12 o 0 1 11 9 o 0 2 12 9 o 0 1 10 5 o 179 4 11 -8 o 0 2 7 -15 o 0 5 12 -5 o 179 1 12 -11 o 179 1 12 5 o 0 5 11 -3 o 179 4 4 -9 o 0 6 10 3 o 179 4 7 -10 o 0 6 12 3 o 0 0 15 2 o 0 4 6 -8 o 0 2 9 -2 o 0 4 9 -7 o 179 1 15 4 o 0 2 14 -2 o 0 2 8 -15 o 0 0 4 6 o 179 3 14 1 o 0 2 9 -13 o 0 1 12 9 o 0 4 5 -4 o 179 4 10 6 o 0 3 3 -4 o 0 4 6 0 o 179 6 4 -16 o 0 3 13 7 o 179 5 13 -5 o 179 4 12 8 o 179 5 13 -6 o 0 5 10 -10 o 179 4 14 -5 o 179 3 11 -4 o 179 4 7 2 o 0 0 2 3 o 179 1 6 9 o 0 2 2 -10 o 179 4 8 -11 o 179 4 4 -6 o 0 4 5 -6 o 0 2 5 -9 o 179 0 5 3 o 179 4 7 4 o 0 5 8 -13 o 0 1 15 -5 o 0 0 7 12 o 0 1 7 6 o 179 1 8 15 o 179 2 11 2 o 179 5 12 1 o 179 2 9 6 o 0 1 10 -10 o 0 5 3 -16 o 0 1 4 -14 o 0 0 5 16 o 179 2 3 -11 o 0 5 4 -14 o 179 0 13 5 o 0 2 13 9 o 179 5 10 -6 o 179 2 2 -6 o 179 1 6 3 o 179 2 9 4 o 0 6 4 -14 o 0 1 14 7 o 0 0 10 11 o 0 3 13 10 o 0 5 11 -5 o 179 2 4 -11 o 0 1 3 0 o 180 5 12 -4 o 0 5 7 -7 o 179 3 12 4 o 179 2 2 -12 o 0 3 15 1 o 0 3 4 -5 o 0 4 7 -8 o 179 2 13 1 o 0 4 9 -12 o 179 0 3 1 o 0 3 13 -6 o 0 1 5 -18 o 0 2 10 -12 o 0 7 6 -12 o 0 3 10 -6 o 0 3 13 -3 o 179 5 13 -3 o 0 4 14 1 o 0 6 13 -3 o 0 1 15 5 o 179 4 12 -3 o 179 2 3 -7 o 0 1 8 4 o 0 1 3 -12 o 0 2 8 -8 o 0 0 6 3 o 0 4 11 -2 o 0 3 13 6 o 0 8 10 -1 o 179 2 11 5 o 0 4 8 -13 o 179 4 12 10 o 0 3 12 6 o 0 0 15 6 o 179 6 12 -3 o 179 6 11 -2 o 0 6 9 -2 o 179 5 8 2 o 179 5 11 5 o 179 1 14 9 o 0 1 10 13 o 179 1 10 14 o 0 5 12 5 o 0 0 7 8 o 179 5 14 -2 o 179 1 13 3 o 179 1 12 -10 o 179 3 12 -10 o 0 7 7 -10 o 0 5 4 -12 o 179 1 8 -16 o 0 1 6 -10 o 0 3 12 5 o 0 3 9 15 o 179 3 9 1 o 179 1 4 3 o 0 5 11 -2 o 179 2 11 -7 o 0 5 10 12 o 179 1 13 11 o 179 3 10 -10 o 0 2 4 -7 o 0 2 11 7 o 0 4 5 -5 o 0 1 15 -3 o 0 4 13 -7 o 0 4 8 0 o 0 3 11 -12 o 0 0 5 17 o 0 2 5 -12 o 0 1 9 2 o 179 1 9 -13 o 0 3 6 -14 o 0 6 12 2 o 179 1 6 7 o 0 3 14 -6 o 0 1 5 -2 o 0 3 8 9 o 179 3 2 -10 o 0 3 12 -4 o 0 3 9 5 o 0 2 10 -9 o 179 3 12 -8 o 0 1 9 1 o 0 4 13 -4 o 0 1 11 -12 o 0 1 3 4 o 179 2 5 -16 o 0 5 3 -17 o 0 5 7 -6 o 179 1 9 -9 o 179 2 13 -1 o 0 1 8 -3 o 0 5 11 10 o 179 2 15 3 o 179 2 6 -12 o 179 1 7 9 o 0 5 10 6 o 0 0 12 8 o 0 1 15 2 o 0 8 9 -8 o 0 2 11 0 o 179 3 14 -5 o 179 2 8 -11 o 0 2 5 3 o 179 2 15 5 o 179 3 6 -10 o 179 7 12 -1 o 179 3 7 -9 o 179 0 11 10 o 0 0 4 0 o 179 4 7 -13 o 179 4 5 -10 o 179 0 12 5 o 0 1 8 -2 o 0 3 8 -13 o 0 1 3 -2 o 179 1 7 8 o 179 2 6 -10 o 0 2 5 -2 o 179 1 8 -14 o 0 6 11 -4 o 0 5 13 -1 o 179 0 6 2 o 0 4 9 2 o 179 1 11 -3 o 0 4 2 -16 o 179 2 12 4 o 179 5 9 -6 o 179 4 6 -17 o 179 0 12 7 o 0 5 10 11 o 0 2 9 -7 o 179 2 9 -8 o 179 2 4 -18 o 179 1 11 -6 o 0 2 7 -17 o 179 3 12 -5 o 0 1 6 -14 o 179 1 13 2 o 179 2 6 -14 o 179 3 10 -2 o 0 0 8 11 o 179 5 13 -4 o 179 3 15 -1 o 179 3 10 11 o 0 3 12 -2 o 179 5 11 2 o 0 5 14 -1 o 179 1 6 -8 o 0 2 9 3 o 0 2 6 5 o 0 6 3 -16 o 179 4 12 -7 o 0 1 10 -9 o 0 1 9 -10 o 179 7 9 -1 o 179 5 10 -7 o 0 1 1 -3 o 0 1 8 5 o 0 2 14 -6 o 179 6 10 0 o 0 6 10 -2 o 0 1 11 -11 o 179 5 7 -1 o 179 2 9 14 o 0 4 8 4 o 179 6 7 -9 o 0 1 12 -6 o 179 4 11 -4 o 0 2 10 9 o 179 6 13 -1 o 0 2 2 -8 o 0 4 11 4 o 0 5 8 -9 o 179 3 11 -11 o 179 1 4 -5 o 179 1 2 -8 o 179 2 12 6 o 179 3 7 -10 o 179 3 12 7 o 179 1 11 -10 o 179 2 15 -6 o 0 5 2 -16 o 0 3 5 -14 o 179 3 10 -11 o 0 6 12 -5 o 179 5 5 -5 o 0 1 9 -3 o 0 3 4 -13 o 179 1 12 8 o 179 5 4 -17 o 0 2 10 3 o 179 0 4 5 o 0 4 5 -8 o 0 2 8 -3 o 179 3 8 6 o 0 4 2 -11 o 179 2 7 -5 o 179 5 1 -17 o 0 4 13 -2 o 179 0 15 5 o 179 4 14 -2 o 0 2 13 -10 o 179 4 6 -12 o 179 1 11 3 o 0 0 4 13 o 0 1 8 10 o 0 3 11 -8 o 0 3 9 -14 o 0 3 2 -9 o 179 8 9 -7 o 0 6 11 3 o 0 1 6 0 o 179 1 5 -1 o 179 2 3 -19 o 179 6 10 5 o 0 1 8 -5 o 0 3 10 -5 o 179 1 10 12 o 179 2 6 -2 o 0 2 3 -10 o 179 2 12 2 o 0 1 9 9 o 179 4 3 -15 o 179 3 6 1 o 0 6 10 -5 o 0 3 11 4 o 179 2 9 -6 o 179 3 14 -3 o 179 6 12 5 o 179 3 2 -12 o 179 7 11 2 o 0 6 9 -4 o 179 0 9 11 o 179 3 7 2 o 179 5 10 -2 o 0 1 14 1 o 179 2 10 5 o 179 1 12 3 o 0 2 11 13 o 179 1 8 -12 o 179 2 6 1 o 0 6 8 -9 o 0 5 13 6 o 179 1 7 -8 o 0 6 6 -9 o 0 8 11 0 o 0 4 12 -4 o 179 2 13 8 o 179 0 6 15 o 0 0 15 1 o 0 1 6 6 o 179 1 8 -11 o 0 2 13 4 o 0 2 10 2 o 0 1 7 -4 o 179 7 12 0 o 0 1 7 15 o 0 3 6 -13 o 179 1 10 6 o 0 1 5 -11 o 179 2 12 -10 o 0 5 12 -3 o 0 2 8 -7 o 179 5 5 -15 o 179 6 5 -10 o 179 0 2 2 o 179 2 8 -14 o 0 3 6 -16 o 179 6 11 7 o 179 3 11 -3 o 0 2 11 -3 o 179 0 3 3 o 179 2 13 -4 o 179 3 8 5 o 179 1 10 -5 o 0 1 5 -3 o 179 4 4 -17 o 179 1 12 6 o 179 3 12 10 o 0 4 6 -11 o 0 1 5 -8 o 179 2 9 -9 o 0 6 10 -6 o 0 6 11 -6 o 0 1 6 8 o 179 3 4 -9 o 0 6 5 -14 o 179 4 12 4 o 0 3 4 -8 o 179 3 2 -16 o 0 5 11 -10 o 179 0 11 12 o 179 5 11 8 o 0 1 8 -17 o 179 1 9 11 o 0 0 14 3 o 0 5 8 -11 o 179 0 8 16 o 0 6 12 -4 o 179 4 6 -10 o 0 3 9 3 o 0 3 11 -2 o 179 2 11 1 o 179 1 8 -10 o 179 3 11 1 o 179 2 7 -4 o 0 5 5 -13 o 179 5 5 -17 o 179 2 4 -16 o 0 1 4 -10 o 179 4 4 -7 o 0 1 10 9 o 179 1 8 -15 o 179 4 10 -13 o 0 2 8 8 o 0 7 9 -8 o 179 5 2 -18 o 0 4 4 -8 o 0 4 1 -15 o 0 1 7 14 o 179 1 13 -10 o 179 4 4 -5 o 0 2 9 -1 o 179 2 15 -3 o 179 5 8 -6 o 0 2 8 6 o 0 1 7 5 o 0 4 10 4 o 179 1 7 13 o 0 3 8 13 o 0 4 10 -6 o 0 1 11 1 o 179 1 8 16 o 0 6 5 -15 o 179 3 13 -4 o 179 0 13 6 o 0 2 8 -5 o 179 2 12 1 o 179 2 6 -11 o 0 1 8 -13 o 0 2 15 2 o 0 2 4 -10 o 0 4 8 -5 o 179 1 14 -6 o 0 6 7 -5 o 0 4 13 8 o 0 5 13 1 o 0 2 15 -1 o 179 2 9 -10 o 179 0 10 8 o 0 6 8 -8 o 179 3 5 -7 o 179 5 7 -9 o 0 0 12 13 o 0 4 11 -1 o 0 1 11 -7 o 179 0 3 5 o 0 4 10 1 o 0 1 13 -8 o 179 3 4 -1 o 179 4 6 -9 o 179 3 7 0 o 179 1 7 0 o 179 5 12 -2 o 0 5 11 11 o 179 4 12 3 o 179 1 4 -6 o 179 3 12 -11 o 179 6 8 -4 o 179 1 3 -3 o 0 3 11 -7 o 0 2 3 -15 o 179 3 14 2 o 0 4 10 13 o 179 1 6 -17 o 0 1 5 -12 o 179 5 9 -8 o 0 1 15 0 o 179 4 3 -8 o 179 2 11 -5 o 0 3 9 -5 o 0 1 3 -10 o 179 1 12 11 o 179 2 7 -14 o 179 1 12 1 o 0 1 10 -8 o 0 1 13 -5 o 179 2 7 -13 o 179 5 10 -12 o 179 4 8 -1 o 0 6 11 5 o 0 0 4 4 o 0 2 7 6 o 0 7 6 -11 o 0 2 4 -2 o 179 2 7 -12 o 179 1 11 0 o 0 4 14 -6 o 0 3 11 -1 o 0 2 9 11 o 0 3 7 1 o 0 4 9 4 o 179 3 9 -1 o 179 0 5 7 o 0 3 6 -4 o 179 3 10 4 o 179 4 12 0 o 179 2 6 -9 o 179 4 12 -11 o 0 2 2 -13 o 179 1 13 9 o 179 4 3 -16 o 179 0 6 7 o 179 3 8 14 o 179 1 12 7 o 0 5 9 0 o 0 6 11 0 o 0 3 5 -8 o 179 1 6 4 o 0 1 14 -3 o 179 3 8 3 o 179 4 5 -7 o 0 3 5 0 o 0 3 11 6 o 179 0 12 4 o 179 4 10 -4 o 179 2 10 -7 o 0 1 15 1 o 0 2 2 -11 o 0 2 6 2 o 0 4 3 -13 o 179 4 10 -14 o 179 2 12 -4 o 179 8 9 -4 o 179 2 11 -1 o 179 4 2 -14 o 0 1 14 5 o 0 5 5 -6 o 0 2 6 -15 o 0 7 5 -13 o 179 1 4 -1 o 179 1 13 6 o 179 5 10 -3 o 0 2 13 -11 o 179 4 5 -9 o 0 1 2 -10 o 179 4 11 -3 o 179 3 4 -16 o 0 1 2 2 o 0 6 12 -6 o 0 1 13 -7 o 0 4 14 5 o 0 3 13 -2 o 179 7 10 -5 o 179 3 8 4 o 0 2 10 -11 o 179 3 6 -9 o 0 2 6 -1 o 179 0 7 3 o 0 4 6 -13 o 179 2 14 -9 o 0 1 7 12 o 0 2 7 7 o 0 3 12 -1 o 179 1 7 10 o 179 2 12 7 o 0 0 6 4 o 0 2 11 -2 o 0 0 11 5 o 179 0 7 7 o 179 3 9 0 o 0 1 6 -12 o 0 2 4 -19 o 179 3 12 0 o 179 3 4 -2 o 179 2 12 10 o 0 0 6 18 o 0 2 5 -11 o 179 2 9 15 o 0 7 7 -9 o 0 2 10 -14 o 0 3 15 0 o 179 2 6 9 o 0 4 6 -14 o 0 2 12 -6 o 0 3 5 -1 o 179 2 13 7 o 0 0 12 11 o 0 6 11 4 o 0 5 4 -13 o 0 1 13 -2 o 179 3 1 -15 o 0 2 9 -4 o 179 1 7 1 o 179 0 6 5 o 0 3 2 -14 o 179 3 10 -3 o 179 3 10 7 o 179 2 1 -8 o 179 1 7 -13 o 0 1 7 -12 o 0 2 6 -3 o 179 5 12 -8 o 179 1 2 -1 o 0 0 13 4 o 0 5 9 -7 o 179 2 6 10 o 179 5 9 -12 o 179 4 8 5 o 0 5 7 -8 o 0 0 6 9 o 0 7 8 -7 o 0 1 11 -13 o 179 2 10 -3 o 0 1 12 10 o 179 4 13 -3 o 179 2 8 -4 o 179 0 15 4 o 0 2 12 -3 o 0 4 12 -6 o 0 1 10 2 o 179 1 1 -2 o 0 1 11 -2 o 0 0 7 15 o 0 5 7 1 o 179 0 12 1 o 179 2 13 -3 o 0 3 2 -13 o 179 6 7 -6 o 0 3 10 -12 o 0 3 6 6 o 179 0 3 6 o 0 1 9 -15 o 0 3 3 -9 o 0 1 10 -2 o 179 2 8 11 o 179 3 9 -6 o 179 2 3 -9 o 179 2 9 -11 o 0 1 5 10 o 0 4 8 -16 o 0 7 11 -4 o 0 3 7 -5 o 179 0 13 2 o 179 0 5 9 o 179 5 8 -15 o 179 3 1 -12 o 0 2 5 -14 o 179 1 13 4 o 179 0 16 0 o 0 7 6 -10 o 179 1 13 0 o 0 2 3 -2 o 0 1 6 15 o 0 4 7 -6 o 0 2 8 -12 o 179 4 8 6 o 179 3 3 -13 o 179 0 7 1 o 0 5 6 -15 o 0 4 7 -5 o 0 4 7 0 o 0 7 12 3 o 179 5 11 0 o 0 5 6 -5 o 0 3 7 -3 o 179 2 7 -10 o 179 3 14 4 o 0 2 11 -8 o 0 4 11 -6 o 0 1 6 -7 o 0 2 9 10 o 0 3 10 -9 o 0 0 3 7 o 0 1 14 3 o 0 5 13 3 o 0 4 9 -14 o 179 2 10 15 o 0 2 7 10 o 179 0 2 1 o 0 2 6 8 o 179 1 10 10 o 179 2 8 3 o 0 2 10 -4 o 0 3 10 3 o 179 4 10 -1 o 179 2 12 -7 o 179 5 6 -13 o 0 1 9 -4 o 0 1 6 1 o 0 4 11 3 o 0 6 8 -2 o 179 2 15 -5 o 0 3 14 -1 o 179 4 1 -16 o 0 1 4 0 o 0 1 14 8 o 0 3 4 -15 o 179 1 9 3 o 179 2 3 -14 o 179 1 15 -4 o 179 3 9 11 o 179 1 8 -7 o 179 4 5 -12 o 179 4 8 3 o 0 3 11 9 o 0 4 9 -6 o 179 3 11 -5 o 179 7 9 -6 o 179 1 9 -7 o 179 2 4 -5 o 179 2 5 -15 o 0 2 3 -8 o 179 3 13 -7 o 0 7 11 -2 o 0 1 10 1 o 179 3 9 -2 o 0 5 4 -16 o 0 1 9 -11 o 0 2 12 12 o 179 0 6 6 o 179 2 7 13 o 179 2 4 -15 o 179 4 1 -17 o 179 6 9 1 o 0 2 8 7 o 179 0 7 6 o 179 2 6 3 o 179 5 2 -15 o 179 1 5 -15 o 0 0 6 13 o 0 0 5 8 o 0 1 4 -16 o 179 1 5 -4 o 0 4 4 -13 o 0 6 6 -11 o 179 3 5 -18 o 179 1 7 -10 o 179 6 8 -13 o 0 3 4 -17 o 179 3 4 -12 o 0 8 10 -3 o 179 0 9 7 o 179 5 3 -14 o 0 5 6 -10 o 0 3 11 -9 o 179 3 13 4 o 0 2 7 -3 o 179 2 8 16 o 179 6 8 -10 o 0 4 1 -14 o 179 5 7 -11 o 0 2 6 -7 o 0 0 9 14 o 0 0 14 1 o 0 3 10 9 o 0 3 2 -15 o 0 1 7 -11 o 0 3 4 -18 o 179 2 7 -11 o 179 4 10 3 o 179 6 11 -8 o 0 2 2 -3 o 0 1 7 3 o 179 2 6 -5 o 0 4 13 -5 o 179 1 5 -16 o 0 0 11 8 o 179 7 9 -9 o 0 3 11 13 o 0 2 2 -7 o 179 1 8 14 o 179 2 9 0 o 0 2 4 -14 o 179 5 6 -9 o 0 2 5 -6 o 179 0 5 13 o 0 2 10 10 o 179 3 9 9 o 179 1 10 15 o 0 4 7 -3 o 179 5 11 -7 o 0 4 13 -1 o 179 4 4 -15 o 0 2 11 3 o 179 2 2 -5 o 0 3 13 5 o 179 3 3 -11 o 179 1 2 -7 o 0 0 4 2 o 179 2 5 7 o 0 6 3 -15 o 0 1 2 -3 o 0 3 2 -17 o 179 1 9 16 o 0 1 8 11 o 0 2 5 -7 o 0 5 4 -15 o 179 0 11 1 o 179 1 8 13 o 0 2 5 -17 o 0 1 14 2 o 0 3 14 -8 o 0 1 11 14 o 179 1 3 -13 o 0 5 11 -6 o 179 5 10 3 o 0 0 14 2 o 0 6 8 -3 o 0 4 12 -2 o 179 7 8 -4 o 179 6 11 -3 o 179 2 4 -17 o 179 3 5 -2 o 179 2 10 13 o 179 3 12 -9 o 0 3 9 -13 o 0 1 4 8 o 0 1 4 -18 o 0 4 7 -15 o 179 2 14 0 o 0 5 12 8 o 179 5 9 -1 o 0 2 6 -4 o 0 3 6 5 o 0 4 11 2 o 179 3 7 -11 o 179 1 14 6 o 0 4 14 2 o 0 3 8 0 o 0 4 4 -16 o 179 2 6 11 o 0 0 11 14 o 179 5 10 -5 o 179 5 6 -16 o 179 1 3 -8 o 179 4 14 0 o 179 0 10 2 o 0 3 8 -4 o 0 6 13 -2 o 179 2 7 -6 o 0 2 10 0 o 179 4 12 2 o 0 7 9 -2 o 179 5 11 -11 o 179 1 9 -5 o 0 1 6 16 o 0 3 15 3 o 179 5 11 -9 o 179 3 7 8 o 0 0 9 3 o 0 0 4 11 o 179 3 6 4 o 0 6 7 -13 o 0 3 13 -9 o 179 3 11 0 o 179 2 12 5 o 0 1 3 -14 o 0 2 1 -12 o 0 0 4 8 o 0 0 7 11 o 179 0 9 6 o 0 3 3 -7 o 0 5 10 8 o 0 5 12 2 o 0 5 13 4 o 0 3 3 -5 o 0 2 12 -12 o 0 1 5 6 o 0 0 10 13 o 179 1 12 -3 o 0 1 8 -8 o 0 4 9 -1 o 179 2 11 -12 o 0 4 12 6 o 0 1 5 -10 o 0 0 7 4 o 0 0 2 0 o 179 4 8 7 o 0 2 9 -12 o 179 2 14 6 o 0 4 5 -1 o 179 4 13 0 o 179 4 9 7 o 0 5 12 -6 o 0 1 4 -7 o 0 3 5 -17 o 179 2 14 1 o 179 4 10 -10 o 0 3 6 -6 o 179 0 8 10 o 0 4 7 -1 o 0 4 8 -14 o 0 3 11 8 o 0 2 2 -9 o 179 3 14 7 o 0 7 9 -5 o 179 3 12 -12 o 0 3 13 0 o 0 5 2 -17 o 179 1 6 -5 o 179 0 10 12 o 0 0 8 0 o 0 4 10 0 o 0 2 7 5 o 0 4 12 7 o 0 5 7 -15 o 179 1 7 11 o 179 1 14 -8 o 179 2 11 9 o 0 6 6 -6 o 0 1 3 -9 o 0 6 9 -7 o 179 4 5 -15 o 179 2 5 -13 o 0 1 8 6 o 0 2 7 11 o 0 3 8 12 o 0 1 4 -11 o 0 6 10 -10 o 179 4 5 -16 o 0 6 10 1 o 179 3 11 11 o 0 2 6 -13 o 0 4 9 10 o 0 5 10 0 o 179 2 3 -16 o 179 2 5 8 o 0 7 8 -8 o 179 2 4 1 o 0 2 3 -18 o 0 1 11 -4 o 0 1 6 -15 o 0 6 11 1 o 179 3 5 -5 o 0 1 12 -7 o 0 7 12 2 o 0 7 8 -10 o 0 6 8 -11 o 0 2 5 4 o 0 2 10 12 o 0 1 9 -12 o 0 1 6 -13 o 0 4 9 1 o 179 4 12 1 o 179 4 11 -11 o 0 5 2 -14 o 0 2 6 4 o 0 4 3 -9 o 179 2 10 -5 o 0 3 14 0 o 0 0 10 9 o 179 5 13 5 o 0 5 4 -10 o 179 6 9 0 o 179 3 9 8 o 0 1 7 4 o 0 6 13 3 o 179 5 8 -14 o 0 2 4 0 o 0 2 2 -4 o 0 5 8 -3 o 0 3 3 -15 o 0 6 8 -1 o 179 1 2 -6 o 0 5 12 0 o 0 4 6 2 o 179 2 12 -8 o 179 4 7 -2 o 179 3 9 -3 o 0 2 12 8 o 0 3 8 -9 o 179 5 5 -14 o 179 1 8 -9 o 179 3 4 -7 o 0 2 6 -16 o 0 5 8 -1 o 0 3 2 -11 o 0 2 7 3 o 0 6 12 4 o 179 4 6 -1 o 179 5 9 -14 o 179 3 8 -6 o 179 3 11 -13 o 179 5 9 -13 o 0 0 12 6 o 0 2 6 -6 o 179 5 8 -4 o 179 4 3 -17 o 179 0 11 9 o 179 2 8 -6 o 0 3 8 -2 o 179 2 10 -10 o 0 7 9 -10 o 179 6 12 7 o 0 1 8 1 o 0 1 11 10 o 179 3 3 -16 o 179 0 11 6 o 179 3 11 10 o 179 5 6 -8 o 0 2 4 4 o 0 2 8 14 o 0 6 8 -12 o 0 1 14 -4 o 179 2 13 10 o 179 2 5 1 o 0 4 0 -16 o 0 0 10 10 o 0 4 8 9 o 0 3 12 2 o 179 0 7 9 o 0 5 12 7 o 0 5 10 10 o 179 3 10 2 o 0 6 4 -13 o 0 1 8 -6 o 179 1 8 3 o 0 5 10 1 o 0 1 2 0 o 179 3 12 -6 o 0 1 9 13 o 179 5 5 -11 o 0 1 10 4 o 179 3 1 -10 o 0 3 1 -11 o 0 1 10 0 o 179 3 9 -11 o 179 1 9 12 o 0 3 9 -4 o 179 1 5 2 o 179 6 9 -11 o 179 1 4 9 o 179 3 4 -4 o 0 2 4 -13 o 179 7 10 2 o 179 1 12 -13 o 0 3 13 -10 o 0 2 0 -8 o 0 7 8 -11 o 0 2 13 0 o 0 4 9 5 o 0 1 5 -19 o 0 4 7 -9 o 179 4 2 -13 o 0 5 6 -12 o 0 2 13 6 o 179 4 2 -17 o 179 6 6 -7 o 179 5 9 3 o 0 1 5 -9 o 179 1 14 -2 o 0 1 7 2 o 0 1 4 -9 o 0 2 5 -18 o 0 6 13 1 o 0 6 10 -1 o 0 3 1 -13 o 0 5 10 5 o 0 3 6 2 o 0 1 12 -2 o 179 3 6 -2 o 0 5 5 -9 o 0 5 10 4 o 179 6 7 -11 o 0 6 4 -12 o 179 3 8 -11 o 0 2 8 -1 o 179 0 1 2 o 179 6 10 2 o 0 5 1 -18 o 0 4 3 -12 o 0 4 7 -14 o 179 3 9 -7 o 179 6 12 -7 o 179 1 3 -4 o 179 2 14 -8 o 179 4 13 2 o 179 2 5 -3 o 179 6 5 -9 o 179 1 5 -14 o 179 4 14 -3 o 179 3 3 -6 o 0 3 7 -6 o 179 4 13 1 o 179 6 8 0 o 179 1 5 9 o 179 3 9 -8 o 179 3 6 0 o 179 2 13 -6 o 179 0 2 4 o 179 7 8 -3 o 0 5 12 4 o 0 3 5 -11 o 179 1 6 10 o 0 3 5 -3 o 0 1 1 -7 o 179 1 3 3 o 0 2 6 7 o 0 6 11 2 o 0 2 8 2 o 179 5 4 -9 o 0 1 13 10 o 0 1 8 -4 o 0 1 8 9 o 179 6 11 -7 o 0 3 7 6 o 179 0 6 10 o 0 2 10 -8 o 179 1 4 4 o 0 3 12 11 o 179 0 7 18 o 0 1 13 -4 o 179 4 13 7 o 0 6 5 -13 o 0 3 10 -4 o 179 1 6 13 o 179 0 5 10 o 179 7 11 -5 o 179 1 6 -2 o 0 1 4 5 o 0 6 5 -12 o 0 0 5 2 o 0 1 9 6 o 179 3 9 10 o 0 4 2 -18 o 0 3 3 -14 o 179 4 9 11 o 0 1 12 -9 o 179 4 10 5 o 0 4 13 -8 o 0 4 14 -4 o 0 1 4 -2 o 179 3 10 0 o 0 6 9 -6 o 179 1 8 12 o 0 5 9 6 o 179 4 6 -3 o 179 3 4 -6 o 0 4 8 1 o 0 4 10 -12 o 179 5 12 9 o 179 2 13 -8 o 0 2 11 -6 o 0 6 6 -13 o 179 4 11 6 o 0 1 14 -7 o 0 0 7 5 o 0 3 11 2 o 179 1 10 11 o 0 1 4 -8 o 0 4 9 -2 o 0 4 11 7 o 0 5 11 9 o 0 4 10 2 o 0 3 5 3 o 179 6 9 -10 o 179 4 13 -9 o 179 3 6 -5 o 0 0 1 3 o 0 1 4 -12 o 179 3 5 -15 o 179 4 4 -18 o 179 4 10 11 o 0 2 14 -5 o 0 3 13 -5 o 0 2 10 1 o 0 3 6 -1 o 0 2 7 -16 o 179 1 5 -5 o 0 5 6 -4 o 0 3 11 -6 o 179 1 13 7 o 179 0 7 13 o 179 3 13 8 o 0 5 12 3 o 0 5 11 6 o 0 0 3 8 o 0 3 15 -3 o 179 6 9 3 o 179 5 3 -12 o 0 6 10 -3 o 0 2 5 -1 o 0 3 8 11 o 0 3 2 -18 o 179 1 10 -12 o 0 2 1 -9 o 0 2 14 3 o 0 0 12 0 o 179 5 11 1 o 179 2 9 12 o 0 2 9 9 o 179 1 8 2 o 0 1 5 -17 o 0 7 8 -5 o 179 2 8 10 o 0 1 1 -4 o 0 4 9 -8 o 179 7 10 -4 o 0 1 12 -4 o 0 0 4 7 o 0 4 11 8 o 179 5 7 -5 o 179 5 11 3 o 179 1 12 -1 o 179 0 6 11 o 179 4 10 7 o 0 4 9 8 o 0 2 9 2 o 179 7 10 -2 o 0 1 7 -17 o 0 4 8 -3 o 0 7 11 -6 o 0 0 10 1 o 0 4 9 -3 o 0 5 12 -9 o 0 5 13 -7 o 0 5 0 -17 o 0 0 9 2 o 179 0 3 4 o 179 0 12 9 o 0 1 5 0 o 0 1 6 5 o 0 1 6 -1 o 179 5 8 -10 o 179 3 10 6 o 179 4 7 -7 o 179 3 7 -1 o 0 7 11 -3 o 0 2 5 -8 o 0 1 11 8 o 0 2 14 -4 o 0 4 6 -4 o 179 5 5 -8 o 0 2 9 -16 o 0 3 9 12 o 179 2 2 -15 o 0 2 4 -1 o 179 2 10 11 o 0 3 3 -18 o 0 3 6 7 o 179 0 10 15 o 179 2 11 4 o 0 6 8 -6 o 0 1 10 -3 o 179 0 6 8 o 0 4 10 -2 o 179 4 14 4 o 179 3 7 10 o 0 6 9 -5 o 179 5 5 -16 o 179 3 13 -1 o 179 6 11 8 o 0 1 5 -13 o 179 1 3 2 o 179 3 5 -4 o 179 5 5 -12 o 179 4 9 -15 o 0 1 15 -6 o 179 3 4 -14 o 0 1 7 -18 o 0 0 5 12 o 179 0 8 2 o 0 7 11 -7 o 0 2 8 0 o 0 4 5 -3 o 0 5 9 8 o 0 2 8 -9 o 179 2 7 -8 o 0 5 10 -8 o 0 4 14 3 o 0 6 5 -11 o 0 1 9 -1 o 0 3 8 -1 o 0 4 0 -14 o 179 1 5 8 o 0 2 11 -10 o 179 6 11 -1 o 179 3 8 1 o 179 2 7 12 o 0 0 5 6 o 179 1 4 6 o 0 0 6 14 o 0 5 8 -5 o 179 4 8 -4 o 179 4 9 13 o 179 3 7 -2 o 0 1 10 -4 o 0 6 10 -4 o 0 2 9 13 o 0 3 7 9 o 0 6 8 1 o 0 3 13 3 o 179 1 10 -1 o 179 2 10 6 o 0 4 5 -2 o 0 0 7 2 o 179 0 6 12 o 0 4 6 -7 o 0 5 10 2 o 0 5 5 -10 o 179 1 4 -13 o 0 5 6 -2 o 0 2 11 11 o 179 4 4 -14 o 179 0 8 12 o 179 5 7 -10 o 0 4 1 -18 o 0 3 14 3 o 179 3 9 -9 o 179 6 9 -3 o 0 4 12 -10 o 0 1 7 -16 o 0 2 5 -5 o 179 4 11 -12 o 0 3 6 -11 o 179 1 11 -14 o 0 3 3 -17 o 0 1 7 -2 o 179 2 8 15 o 179 2 10 -15 o 179 4 10 12 o 179 5 7 -2 o 179 0 14 8 o 179 4 3 -10 o 0 2 8 1 o 0 3 8 2 o 0 1 8 7 o 0 7 10 -7 o 0 6 7 -14 o 0 6 8 -7 o 0 5 8 -8 o 179 4 11 5 o 179 3 2 -8 o 0 1 8 0 o 0 6 11 -5 o 0 4 9 -13 o 0 3 5 1 o 179 3 8 -3 o 179 0 3 9 o 0 1 5 11 o 0 4 4 -4 o 0 3 10 10 o 179 2 3 -12 o 179 1 7 -1 o 0 0 8 14 o 179 8 10 -6 o 0 7 10 0 o 0 2 7 -9 o 0 6 8 -5 o 0 3 4 0 o 179 2 10 -6 o 0 2 8 12 o 179 1 1 -6 o 0 4 0 -18 o 179 4 12 9 o 179 3 1 -14 o 0 1 2 -2 o 0 4 6 -16 o 179 6 12 -2 o 179 5 8 4 o 179 4 8 -2 o 0 5 9 2 o 0 4 12 -1 o 179 0 10 3 o 0 2 5 2 o 0 3 9 7 o 179 2 4 -8 o 0 6 10 -7 o 179 5 9 -9 o 179 5 11 -1 o 179 1 12 -5 o 0 2 13 -2 o 179 1 4 -3 o 179 3 10 12 o 179 0 3 10 o 0 5 9 -4 o 0 5 3 -15 o 0 2 3 -17 o 179 5 9 -2 o 0 1 12 13 o 179 3 7 4 o 179 1 3 -6 o 179 2 4 -6 o 0 0 7 14 o 179 5 9 7 o 179 0 13 3 o 0 5 9 4 o 0 2 14 2 o 0 0 14 5 o 179 6 6 -10 o 0 6 4 -15 o 0 1 6 14 o 179 0 5 11 o 0 4 11 0 o 179 1 10 -6 o 0 3 12 9 o 0 5 3 -11 o 179 2 1 -7 o 179 1 7 17 o 179 5 14 2 o 179 1 6 -16 o 179 0 4 10 o 0 1 9 -16 o 179 3 5 2 o 0 7 7 -11 o 179 3 9 14 o 179 2 8 -16 o 179 4 3 -7 o 179 4 11 12 o 0 8 9 -5 o 179 4 2 -10 o 0 1 5 5 o 0 4 10 10 o 179 3 0 -13 o 0 1 3 -7 o 0 3 5 -6 o 0 1 4 2 o 0 4 11 -7 o 179 6 7 -7 o 179 6 6 -12 o 179 8 10 -4 o 179 2 4 -4 o 0 5 6 -3 o 0 2 12 -5 o 179 6 7 -4 o 179 2 5 6 o 0 3 6 -3 o 179 3 3 -8 o 0 0 10 4 o 0 2 13 -5 o 179 4 7 1 o 0 1 15 -2 o 179 2 13 3 o 0 0 4 3 o 0 1 7 16 o 179 7 10 -3 o 0 2 7 0 o 179 2 6 -18 o 0 0 11 3 o 0 1 10 -15 o 179 5 4 -11 o 0 1 2 -11 o 179 0 9 15 o 0 1 3 5 o 179 6 10 4 o 179 2 11 -4 o 0 1 2 1 o 0 3 12 -3 o 0 0 2 6 o 179 1 4 -15 o 0 0 10 0 o 0 5 11 7 o 0 2 14 -3 o 0 0 14 4 o 0 1 12 0 o 179 4 7 5 o 179 2 4 -3 o 0 5 7 -3 o 179 0 5 15 o 179 1 6 12 o 0 1 1 -1 o 0 3 2 -7 o 179 1 14 0 o 0 5 7 -4 o 179 4 8 2 o 0 4 6 -2 o 0 3 9 2 o 179 4 8 -15 o 179 0 9 5 o 0 0 9 4 o 0 3 3 -3 o 0 1 1 -5 o 179 0 9 12 o 0 5 9 -10 o 179 5 10 7 o 179 5 7 2 o 179 5 10 -4 o 0 5 5 -7 o 179 6 6 -8 o 0 4 3 -18 o 0 5 12 -1 o 0 1 3 -11 o 179 1 9 -6 o 0 2 11 -14 o 0 0 4 9 o 0 3 15 2 o 0 0 4 1 o 179 5 6 -14 o 0 3 7 -4 o 0 0 2 5 o 179 1 5 7 o 179 4 9 9 o 179 1 11 11 o 0 0 9 1 o 179 1 9 8 o 0 5 8 0 o 0 2 8 13 o 0 3 6 -12 o 179 6 13 0 o 0 1 14 -5 o 179 2 14 -7 o 179 1 6 11 o 0 1 11 -8 o 0 2 6 6 o 179 2 2 -2 o 0 5 9 5 o 0 2 3 1 o 179 3 8 10 o 0 1 13 -1 o 179 3 2 -6 o 179 4 9 3 o 179 4 11 1 o 0 6 9 2 o 179 0 9 10 o 0 2 1 -11 o 0 2 6 -17 o 179 1 4 7 o 179 2 3 -1 o 0 7 8 -12 o 0 0 4 12 o 179 1 5 1 o 0 6 12 -1 o 0 0 1 1 o 179 0 12 3 o 0 1 15 3 o 179 2 3 0 o 0 0 8 1 o 0 4 11 9 o 0 1 4 -4 o 0 5 13 0 o 179 2 4 2 o 179 4 12 -5 o 179 3 9 -12 o 0 2 3 -3 o 179 5 8 5 o 0 4 11 10 o 179 5 10 -1 o 0 1 6 -6 o 179 4 11 11 o 0 0 8 13 o 0 2 5 0 o 0 7 9 -3 o 0 4 7 6 o 0 4 6 1 o 0 2 8 9 o 0 2 14 -1 o 0 3 6 -18 o 0 7 7 -13 o 0 2 8 -17 o 0 2 9 16 o 0 6 6 -15 o 179 1 8 17 o 0 7 10 -9 o 179 0 8 17 o 0 6 10 -11 o 0 7 12 -3 o 0 8 10 -5 o 0 6 9 -12 o 179 7 6 -13 o 0 0 9 16 o 0 6 11 -9 o 0 1 13 -11 o 179 6 13 2 o 0 5 14 0 o 179 7 7 -12 o 179 6 12 6 o 179 7 10 -8 o 179 3 6 -17 o 0 3 14 -7 o 0 3 13 9 o 179 8 9 -6 o 0 7 11 4 o 179 3 7 -16 o 0 7 11 3 o 0 2 15 -2 o 0 3 10 13 o 0 5 10 -11 o 179 4 12 -9 o 0 6 10 -9 o 0 0 6 17 o 0 7 11 1 o 179 7 11 0 o 179 1 15 -1 o 179 6 11 6 o 179 1 13 -9 o 0 6 12 1 o 0 6 7 -12 o 0 1 11 12 o 0 1 9 14 o 0 4 13 4 o 179 0 8 15 o 0 3 5 -16 o 179 1 9 -14 o 179 5 10 9 o 179 7 10 1 o 179 2 12 -9 o 0 6 9 -8 o 179 7 9 -4 o 0 7 7 -8 o 0 4 9 -11 o 0 4 10 9 o 0 3 13 2 o 179 4 10 8 o 179 3 12 3 o 0 3 11 5 o 0 0 12 2 o 179 4 8 8 o 0 2 2 -14 o 0 4 9 6 o 0 5 9 1 o 0 3 8 8 o 0 5 8 3 o 179 1 11 -1 o 0 3 10 -1 o 0 0 8 9 o 0 3 8 7 o 0 4 9 0 o 0 2 9 -5 o 179 5 7 0 o 179 4 7 3 o 0 6 10 6 o 0 2 7 15 o 179 4 9 12 o 0 3 1 -16 o 0 7 9 0 o 179 2 7 14 o 179 8 8 -9 o 0 1 16 -1 o 179 8 7 -10 o 179 6 10 7 o 0 1 5 12 o 0 5 4 -8 o 179 6 7 -3 o 179 5 14 1 o 179 3 14 5 o 179 4 11 -13 o 179 7 5 -14 o 179 7 10 3 o 179 8 8 -8 o 179 7 11 5 o 0 6 9 4 o 179 6 10 8 o 0 7 11 6 o 0 8 10 -2 o 179 7 7 -7 o 179 1 4 -17 o 0 _refine_special_details ? _reflns_number_total 3868 _reflns_number_gt 3868 _reflns_threshold_expression 'none' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all 0.389 _refine_ls_R_factor_gt 0.389 _refine_ls_wR_factor_gt 0.369 _refine_ls_wR_factor_ref 0.369 _refine_ls_goodness_of_fit_all 1.366 _refine_ls_number_reflns 1940 _refine_ls_number_parameters 72 _refine_ls_number_restraints 1 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1.0 ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_extinction_method none _refine_ls_extinction_coef . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0000 0.0000 ' P. A. Doyle and P. S. Turner Acta Cryst. (1968). A24, 390-397' 'H' 'H' 0.0000 0.0000 ' P. A. Doyle and P. S. Turner Acta Cryst. (1968). A24, 390-397' 'N' 'N' 0.0000 0.0000 ' P. A. Doyle and P. S. Turner Acta Cryst. (1968). A24, 390-397' 'O' 'O' 0.0000 0.0000 ' P. A. Doyle and P. S. Turner Acta Cryst. (1968). A24, 390-397' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SIR2014 (Burla et al., 2015)' _computing_structure_refinement 'SIR2014 (Burla et al., 2015)' _computing_molecular_graphics 'SIR2014 (Burla et al., 2015)' _computing_publication_material 'SIR2014 (Burla et al., 2015)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_symmetry_multiplicity C C14 0.829(3) 0.3300(10) 0.1470(10) 0.003 uiso 1.000 4 C C1 0.641(3) 0.3080(10) 0.0010(10) 0.004(3) uiso 1.000 4 N N1 0.774(3) 0.2650(10) 0.0590(10) 0.007(3) uiso 1.000 4 N N2 0.817(3) 0.1000(10) -0.0410(10) 0.012(3) uiso 1.000 4 H H2A 0.7259 0.1341 -0.0710 0.015 uiso 1.000 4 H H2B 0.8614 0.0332 -0.0638 0.015 uiso 1.000 4 O O1 1.011(3) 0.1230(10) 0.0880(10) 0.020(3) uiso 1.000 4 C C9 0.695(3) 0.3220(10) 0.2190(10) 0.007(3) uiso 1.000 4 C C12 1.025(3) 0.4480(10) 0.2540(10) 0.009(3) uiso 1.000 4 H H6 1.1200 0.4977 0.2595 0.011 uiso 1.000 4 C C13 1.006(3) 0.3830(10) 0.1690(10) 0.009(3) uiso 1.000 4 H H17 1.0982 0.3728 0.1274 0.011 uiso 1.000 4 C C15 0.889(4) 0.1520(10) 0.0400(10) 0.013(4) uiso 1.000 4 C C6 0.478(3) 0.2990(10) 0.0260(10) 0.005(3) uiso 1.000 4 C C10 0.730(4) 0.3920(10) 0.3070(10) 0.014(4) uiso 1.000 4 H H9 0.6411 0.4039 0.3505 0.019 uiso 1.000 4 C C8 0.527(3) 0.2700(10) 0.2010(10) 0.005(3) uiso 1.000 4 H H10 0.4760 0.2395 0.2553 0.006 uiso 1.000 4 C C7 0.439(3) 0.2600(10) 0.1240(10) 0.009(3) uiso 1.000 4 H H11 0.3327 0.2208 0.1284 0.012 uiso 1.000 4 C C3 0.550(4) 0.4020(10) -0.147(2) 0.015(4) uiso 1.000 4 H H12 0.5839 0.4426 -0.2016 0.019 uiso 1.000 4 C C5 0.345(4) 0.3360(10) -0.040(2) 0.018(4) uiso 1.000 4 H H13 0.2322 0.3294 -0.0176 0.024 uiso 1.000 4 C C11 0.917(4) 0.4470(10) 0.331(2) 0.016(4) uiso 1.000 4 H H14 0.9466 0.4758 0.3918 0.021 uiso 1.000 4 C C2 0.722(4) 0.3660(10) -0.086(2) 0.019(4) uiso 1.000 4 H H15 0.8379 0.3791 -0.1007 0.025 uiso 1.000 4 C C4 0.364(6) 0.395(2) -0.149(2) 0.046(7) uiso 1.000 4 H H16 0.2823 0.4141 -0.1975 0.060 uiso 1.000 4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance C14 N1 . . 1.484283 C14 C9 . . 1.457897 C14 C13 . . 1.511007 C1 N1 . . 1.379146 C1 C6 . . 1.307401 C1 C2 . . 1.530751 N1 C15 . . 1.594693 N2 C15 . . 1.379680 O1 C15 . . 1.181645 C9 C10 . . 1.482338 C9 C8 . . 1.433028 C12 C13 . . 1.406887 C12 C11 . . 1.373023 C6 C7 . . 1.468024 C6 C5 . . 1.431887 C10 C11 . . 1.591872 C8 C7 . . 1.268394 C3 C2 . . 1.606408 C3 C4 . . 1.432084 C5 C4 . . 1.671903 C12 H6 . . 0.930000 C13 H17 . . 0.930000 C10 H9 . . 0.930000 C8 H10 . . 0.930001 C7 H11 . . 0.930000 C3 H12 . . 0.930000 C5 H13 . . 0.930000 C11 H14 . . 0.930000 C2 H15 . . 0.930000 C4 H16 . . 0.930000 N2 H2A . . 0.898000 N2 H2B . . 0.898000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle N1 C14 C9 . . . 110.3 N1 C14 C13 . . . 126.9 C14 N1 C1 . . . 120.6 C14 N1 C15 . . . 112.9 C9 C14 C13 . . . 122.3 C14 C9 C10 . . . 114.6 C14 C9 C8 . . . 123.1 C14 C13 C12 . . . 117.1 C14 C13 H17 . . . 121.4 N1 C1 C6 . . . 121.1 N1 C1 C2 . . . 108.1 C1 N1 C15 . . . 126.4 C6 C1 C2 . . . 130.8 C1 C6 C7 . . . 119.4 C1 C6 C5 . . . 118.5 C1 C2 C3 . . . 100.8 C1 C2 H15 . . . 130.2 N1 C15 N2 . . . 105.8 N1 C15 O1 . . . 124.7 N2 C15 O1 . . . 129.5 C15 N2 H2A . . . 119.4 C15 N2 H2B . . . 120.6 C10 C9 C8 . . . 121.1 C9 C10 C11 . . . 122.2 C9 C10 H9 . . . 119.4 C9 C8 C7 . . . 131.1 C9 C8 H10 . . . 113.9 C13 C12 C11 . . . 127.1 C13 C12 H6 . . . 117.3 C12 C13 H17 . . . 121.5 C12 C11 C10 . . . 113.2 C11 C12 H6 . . . 115.6 C12 C11 H14 . . . 124.2 C7 C6 C5 . . . 121.9 C6 C7 C8 . . . 129.5 C6 C7 H11 . . . 114.3 C6 C5 C4 . . . 129.3 C6 C5 H13 . . . 114.5 C11 C10 H9 . . . 118.4 C10 C11 H14 . . . 122.5 C7 C8 H10 . . . 115.0 C8 C7 H11 . . . 116.2 C2 C3 C4 . . . 143.8 C2 C3 H12 . . . 108.3 C3 C2 H15 . . . 128.9 C3 C4 C5 . . . 96.2 C4 C3 H12 . . . 107.9 C3 C4 H16 . . . 131.1 C4 C5 H13 . . . 116.2 C5 C4 H16 . . . 132.6 H2A N2 H2B . . . 120.0 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C9 C14 N1 C1 . . . . 69.9 C9 C14 N1 C15 . . . . -112.6 C13 C14 N1 C1 . . . . -117.7 C13 C14 N1 C15 . . . . 59.8 N1 C14 C9 C10 . . . . -174.4 N1 C14 C9 C8 . . . . -6.6 C13 C14 C9 C10 . . . . 12.7 C13 C14 C9 C8 . . . . -179.4 N1 C14 C13 C12 . . . . 175.1 N1 C14 C13 H17 . . . . -5.7 C9 C14 C13 C12 . . . . -13.3 C9 C14 C13 H17 . . . . 165.9 C6 C1 N1 C14 . . . . -74.9 C6 C1 N1 C15 . . . . 108.0 C2 C1 N1 C14 . . . . 102.0 C2 C1 N1 C15 . . . . -75.1 N1 C1 C6 C7 . . . . 9.0 N1 C1 C6 C5 . . . . -175.5 C2 C1 C6 C7 . . . . -167.1 C2 C1 C6 C5 . . . . 8.4 N1 C1 C2 C3 . . . . 176.7 N1 C1 C2 H15 . . . . -4.2 C6 C1 C2 C3 . . . . -6.8 C6 C1 C2 H15 . . . . 172.3 C14 N1 C15 N2 . . . . 177.1 C14 N1 C15 O1 . . . . -2.8 C1 N1 C15 N2 . . . . -5.6 C1 N1 C15 O1 . . . . 174.6 H2A N2 C15 N1 . . . . 2.0 H2A N2 C15 O1 . . . . -178.1 H2B N2 C15 N1 . . . . -178.9 H2B N2 C15 O1 . . . . 0.9 C14 C9 C10 C11 . . . . -14.2 C14 C9 C10 H9 . . . . 167.8 C8 C9 C10 C11 . . . . 177.6 C8 C9 C10 H9 . . . . -0.4 C14 C9 C8 C7 . . . . -26.9 C14 C9 C8 H10 . . . . 152.8 C10 C9 C8 C7 . . . . 140.2 C10 C9 C8 H10 . . . . -40.1 C11 C12 C13 C14 . . . . 16.5 C11 C12 C13 H17 . . . . -162.6 H6 C12 C13 C14 . . . . -163.2 H6 C12 C13 H17 . . . . 17.6 C13 C12 C11 C10 . . . . -17.4 C13 C12 C11 H14 . . . . 164.3 H6 C12 C11 C10 . . . . 162.4 H6 C12 C11 H14 . . . . -16.0 C1 C6 C7 C8 . . . . 28.6 C1 C6 C7 H11 . . . . -150.9 C5 C6 C7 C8 . . . . -146.8 C5 C6 C7 H11 . . . . 33.7 C1 C6 C5 C4 . . . . -1.7 C1 C6 C5 H13 . . . . -178.8 C7 C6 C5 C4 . . . . 173.7 C7 C6 C5 H13 . . . . -3.5 C9 C10 C11 C12 . . . . 16.1 C9 C10 C11 H14 . . . . -165.6 H9 C10 C11 C12 . . . . -165.9 H9 C10 C11 H14 . . . . 12.5 C9 C8 C7 C6 . . . . -1.1 C9 C8 C7 H11 . . . . 178.4 H10 C8 C7 C6 . . . . 179.2 H10 C8 C7 H11 . . . . -1.3 C4 C3 C2 C1 . . . . -2.2 C4 C3 C2 H15 . . . . 178.7 H12 C3 C2 C1 . . . . 176.7 H12 C3 C2 H15 . . . . -2.4 C2 C3 C4 C5 . . . . 6.2 C2 C3 C4 H16 . . . . -170.6 H12 C3 C4 C5 . . . . -172.7 H12 C3 C4 H16 . . . . 10.6 C6 C5 C4 C3 . . . . -3.9 C6 C5 C4 H16 . . . . 172.7 H13 C5 C4 C3 . . . . 173.2 H13 C5 C4 H16 . . . . -10.2