# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Henri Handel' 'F. Chuburu' 'Stephanie Develay' 'M. Le Baccon' 'Francois Michaud' 'Raphael Tripier' _publ_contact_author_name 'Prof Henri Handel' _publ_contact_author_address ; Chimie UBO-UMR6521 , av Le Gorgeu BP 809 Brest 29285 FRANCE ; _publ_contact_author_email HENRI.HANDEL@UNIV-BREST.FR _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Self-Assembly Route from a Bis-aminal Derivative to a New Cyclam Based Macropentacycle ; data_r3 _database_code_depnum_ccdc_archive 'CCDC 223768' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_radiation_monochromator 'horizontally mounted graphite crystal' _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _diffrn_measurement_method CCD # Orientation matrix from 'scale_all.out' _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_UB_11 -0.0298406 _diffrn_orient_matrix_UB_21 -0.0197968 _diffrn_orient_matrix_UB_31 0.0179086 _diffrn_orient_matrix_UB_12 -0.0170383 _diffrn_orient_matrix_UB_22 -0.0065535 _diffrn_orient_matrix_UB_32 -0.0356350 _diffrn_orient_matrix_UB_13 0.0315707 _diffrn_orient_matrix_UB_23 -0.0525078 _diffrn_orient_matrix_UB_33 -0.0054385 loop_ _reflns_scale_group_code _reflns_scale_meas_F 1 1.0 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.060000 -1 0 0 0.060000 0 1 0 0.055000 0 -1 0 0.055000 1 1 0 0.070000 -1 -1 0 0.070000 -1 1 0 0.070000 1 -1 0 0.070000 0 0 -1 0.170000 0 0 1 0.170000 1 1 1 0.150000 1 1 -1 0.140000 0 1 1 0.150000 loop_ _diffrn_radiation_wavelength _diffrn_radiation_wavelength_id 0.71073 all _diffrn_radiation_type 'Mo K-alpha' #_symmetry_space_group_name_H-M 'I4' #_symmetry_cell_setting 'tetragonal' _cell_length_a 24.97590(70) _cell_length_b 24.97580(70) _cell_length_c 16.25780(29) _cell_angle_alpha 90.0000(5) _cell_angle_beta 90.0000(5) _cell_angle_gamma 90.0000(5) _cell_volume 10141.503(443) _cell_formula_units_Z 16 _cell_measurement_reflns_used 4486 _cell_measurement_theta_min 2.546 _cell_measurement_theta_max 24.713 _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _audit_creation_method SHELXL _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C20 H30 Br2 N4 O1.75' _chemical_formula_weight 514.30 _chemical_melting_point ? _chemical_compound_source ? 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' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y+1/2, -z+1/4' '-x, y+1/2, -z+1/4' 'y, x+1/2, z+1/4' '-y, -x+1/2, z+1/4' '-y, x, -z' 'y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1, -z+3/4' '-x+1/2, y+1, -z+3/4' 'y+1/2, x+1, z+3/4' '-y+1/2, -x+1, z+3/4' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' _exptl_crystal_description 'truncated octagonal prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.347 _exptl_crystal_density_method ? _exptl_crystal_F_000 4192 _exptl_absorpt_coefficient_mu 3.216 _exptl_absorpt_correction_type 'no correction' _exptl_absorpt_correction_T_min 0.325 _exptl_absorpt_correction_T_max 0.702 _diffrn_ambient_temperature 293(2) #_diffrn_radiation_wavelength 0.71069 #_diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' #_diffrn_radiation_monochromator graphite #_diffrn_measurement_device 'see first lines of the file' #_diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8450 _diffrn_reflns_av_R_equivalents 0.0356 _diffrn_reflns_av_sigmaI/netI 0.0455 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.58 _diffrn_reflns_theta_max 24.71 _reflns_number_total 4326 _reflns_number_observed 3054 _reflns_observed_criterion >2sigma(I) #_computing_data_collection 'see first lines' #_computing_cell_refinement ? #_computing_data_reduction ? _computing_structure_solution 'SIR 97 (Altomar et al., 1997)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'PLATON (Spek, 1992)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 17 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1276P)^2^+22.1662P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.51(2) _refine_ls_number_reflns 4309 _refine_ls_number_parameters 261 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1022 _refine_ls_R_factor_obs 0.0695 _refine_ls_wR_factor_all 0.2348 _refine_ls_wR_factor_obs 0.1947 _refine_ls_goodness_of_fit_all 1.069 _refine_ls_goodness_of_fit_obs 1.129 _refine_ls_restrained_S_all 1.142 _refine_ls_restrained_S_obs 1.129 _refine_ls_shift/esd_max -0.004 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Br1 Br 0.0000 0.0000 0.5000 0.0797(6) Uani 1 d S . Br2 Br 0.24966(3) 0.00012(5) 0.51551(6) 0.0678(3) Uani 1 d . . N1 N 0.1463(3) 0.1238(3) 0.5470(4) 0.0458(14) Uani 1 d . . N2 N 0.0782(3) 0.1136(3) 0.6914(4) 0.049(2) Uani 1 d . . N3 N 0.1342(2) 0.0427(3) 0.7474(4) 0.050(2) Uani 1 d . . N4 N 0.1940(3) 0.1328(3) 0.6779(4) 0.053(2) Uani 1 d . . C1 C 0.1059(3) 0.1665(4) 0.5702(5) 0.056(2) Uani 1 d . . H1A H 0.0921(3) 0.1832(4) 0.5207(5) 0.067 Uiso 1 calc R . H1B H 0.1234(3) 0.1940(4) 0.6027(5) 0.067 Uiso 1 calc R . C2 C 0.0598(3) 0.1424(4) 0.6193(5) 0.053(2) Uani 1 d . . H2A H 0.0357(3) 0.1708(4) 0.6364(5) 0.064 Uiso 1 calc R . H2B H 0.0398(3) 0.1181(4) 0.5843(5) 0.064 Uiso 1 calc R . C3 C 0.0301(3) 0.0937(4) 0.7358(5) 0.060(2) Uani 1 d . . H3A H 0.0109(3) 0.0685(4) 0.7013(5) 0.072 Uiso 1 calc R . H3B H 0.0064(3) 0.1234(4) 0.7479(5) 0.072 Uiso 1 calc R . C4 C 0.0466(4) 0.0668(4) 0.8143(5) 0.058(2) Uani 1 d . . H4A H 0.0620(4) 0.0931(4) 0.8512(5) 0.070 Uiso 1 calc R . H4B H 0.0153(4) 0.0516(4) 0.8408(5) 0.070 Uiso 1 calc R . C5 C 0.0863(4) 0.0237(4) 0.7978(5) 0.062(2) Uani 1 d . . H5A H 0.0687(4) -0.0052(4) 0.7687(5) 0.075 Uiso 1 calc R . H5B H 0.0990(4) 0.0097(4) 0.8499(5) 0.075 Uiso 1 calc R . C6 C 0.1651(4) 0.0816(4) 0.8032(5) 0.061(2) Uani 1 d . . H6A H 0.1784(4) 0.0629(4) 0.8514(5) 0.074 Uiso 1 calc R . H6B H 0.1416(4) 0.1102(4) 0.8214(5) 0.074 Uiso 1 calc R . C7 C 0.2120(4) 0.1048(4) 0.7536(6) 0.061(2) Uani 1 d . . H7A H 0.2318(4) 0.1297(4) 0.7879(6) 0.073 Uiso 1 calc R . H7B H 0.2361(4) 0.0760(4) 0.7384(6) 0.073 Uiso 1 calc R . C8 C 0.2409(4) 0.1546(4) 0.6389(5) 0.062(2) Uani 1 d . . H8A H 0.2649(4) 0.1256(4) 0.6241(5) 0.075 Uiso 1 calc R . H8B H 0.2595(4) 0.1778(4) 0.6773(5) 0.075 Uiso 1 calc R . C9 C 0.2264(4) 0.1860(4) 0.5627(6) 0.070(3) Uani 1 d . . H9A H 0.2587(4) 0.1988(4) 0.5358(6) 0.084 Uiso 1 calc R . H9B H 0.2047(4) 0.2167(4) 0.5774(6) 0.084 Uiso 1 calc R . C10 C 0.1949(3) 0.1486(3) 0.5039(5) 0.054(2) Uani 1 d . . H10A H 0.1829(3) 0.1689(3) 0.4565(5) 0.064 Uiso 1 calc R . H10B H 0.2183(3) 0.1203(3) 0.4846(5) 0.064 Uiso 1 calc R . C11 C 0.1223(3) 0.0819(3) 0.4897(4) 0.043(2) Uani 1 d . . H11A H 0.0883(3) 0.0703(3) 0.5123(4) 0.052 Uiso 1 calc R . H11B H 0.1459(3) 0.0511(3) 0.4883(4) 0.052 Uiso 1 calc R . C12 C 0.1132(3) 0.1013(3) 0.4016(5) 0.046(2) Uani 1 d . . C13 C 0.1507(4) 0.0909(3) 0.3411(5) 0.053(2) Uani 1 d . . H13 H 0.1821(4) 0.0731(3) 0.3552(5) 0.063 Uiso 1 calc R . C14 C 0.1430(3) 0.1061(4) 0.2622(6) 0.059(2) Uani 1 d . . H14 H 0.1692(3) 0.0991(4) 0.2230(6) 0.071 Uiso 1 calc R . C15 C 0.0958(3) 0.1323(4) 0.2392(5) 0.060(2) Uani 1 d . . H15 H 0.0907(3) 0.1434(4) 0.1851(5) 0.072 Uiso 1 calc R . C16 C 0.0567(3) 0.1416(3) 0.2984(5) 0.050(2) Uani 1 d . . C17 C 0.0656(3) 0.1259(3) 0.3797(5) 0.048(2) Uani 1 d . . H17 H 0.0394(3) 0.1321(3) 0.4193(5) 0.058 Uiso 1 calc R . C18 C 0.0046(4) 0.1701(3) 0.2729(4) 0.052(2) Uani 1 d . . H18A H -0.0059(4) 0.1939(3) 0.3171(4) 0.063 Uiso 1 calc R . H18B H 0.0122(4) 0.1921(3) 0.2251(4) 0.063 Uiso 1 calc R . C19 C 0.1649(3) 0.0952(3) 0.6257(5) 0.045(2) Uani 1 d . . H19 H 0.1891(3) 0.0659(3) 0.6103(5) 0.054 Uiso 1 calc R . C20 C 0.1159(2) 0.0713(2) 0.6700(2) 0.045(2) Uani 1 d . . H20 H 0.0983(2) 0.0456(2) 0.6335(2) 0.054 Uiso 1 calc R . Br3 Br 0.0225(2) 0.3124(2) 0.2128(2) 0.151(3) Uani 0.25 d PR . Br4 Br 0.1984(2) 0.2639(2) 0.3490(2) 0.170(3) Uani 0.25 d PR . Br5 Br 0.1317(2) 0.2782(2) 0.4786(2) 0.180(4) Uani 0.25 d PR . O1 O 0.0000(2) 0.0000(2) 0.0000(2) 0.192(12) Uani 1 d SR . O2 O 0.1151(2) 0.0804(2) 0.0240(2) 0.247(10) Uani 1 d R . O3 O 0.3579(2) 0.2412(2) 0.6671(2) 0.142(11) Uani 0.50 d PR . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.0498(6) 0.0498(6) 0.139(2) 0.000 0.000 0.000 Br2 0.0521(5) 0.0643(5) 0.0869(6) -0.0105(5) 0.0181(4) -0.0013(6) N1 0.043(3) 0.049(4) 0.045(3) -0.007(3) 0.002(3) -0.003(3) N2 0.045(4) 0.061(4) 0.040(3) -0.006(3) 0.003(3) 0.003(3) N3 0.049(4) 0.059(4) 0.041(3) 0.004(3) -0.006(3) 0.001(3) N4 0.047(4) 0.052(4) 0.058(4) -0.014(3) -0.003(3) -0.003(3) C1 0.052(5) 0.053(5) 0.062(5) -0.006(4) 0.001(4) 0.010(4) C2 0.051(5) 0.056(5) 0.053(4) -0.011(4) 0.001(4) 0.012(4) C3 0.051(5) 0.062(5) 0.068(6) -0.012(4) 0.007(4) 0.005(4) C4 0.065(6) 0.064(6) 0.045(4) -0.007(4) 0.020(4) 0.002(4) C5 0.058(5) 0.078(6) 0.052(4) 0.009(4) 0.013(4) -0.001(4) C6 0.070(6) 0.062(5) 0.052(5) -0.013(4) -0.013(4) 0.001(5) C7 0.057(5) 0.060(5) 0.066(5) -0.011(4) -0.022(4) -0.002(4) C8 0.047(5) 0.080(6) 0.060(5) -0.009(4) -0.010(4) -0.014(5) C9 0.064(6) 0.073(6) 0.073(6) -0.007(5) 0.002(5) -0.020(5) C10 0.054(5) 0.056(5) 0.051(4) -0.002(4) -0.002(4) -0.018(4) C11 0.048(4) 0.039(4) 0.042(4) -0.010(3) -0.005(3) -0.005(3) C12 0.049(5) 0.041(4) 0.048(4) -0.007(3) 0.001(3) -0.001(4) C13 0.063(6) 0.046(5) 0.049(4) -0.010(4) 0.011(4) 0.000(4) C14 0.049(5) 0.071(6) 0.057(5) -0.001(4) 0.020(4) -0.007(4) C15 0.051(5) 0.084(6) 0.045(4) 0.000(4) 0.005(4) -0.006(4) C16 0.051(5) 0.052(5) 0.046(4) 0.002(4) 0.002(4) -0.006(4) C17 0.050(5) 0.050(4) 0.045(4) 0.001(4) 0.003(4) -0.011(4) C18 0.066(5) 0.046(4) 0.046(4) 0.007(3) 0.004(4) -0.004(5) C19 0.045(4) 0.050(4) 0.042(4) -0.007(3) -0.008(3) 0.003(3) C20 0.048(5) 0.046(4) 0.042(4) -0.003(3) -0.004(3) 0.006(4) O1 0.277(19) 0.277(19) 0.021(6) 0.000 0.000 0.000 BR3 0.171(7) 0.143(6) 0.138(5) 0.084(5) -0.034(5) -0.036(5) BR4 0.175(8) 0.215(10) 0.120(5) -0.022(6) 0.029(5) 0.022(7) BR5 0.191(9) 0.158(8) 0.191(9) -0.030(6) 0.033(7) -0.026(7) O2 0.332(23) 0.360(24) 0.050(6) -0.066(9) -0.040(8) 0.026(19) O3 0.070(9) 0.117(15) 0.241(26) -0.138(20) 0.006(11) -0.025(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.516(10) . ? N1 C11 1.523(9) . ? N1 C10 1.532(10) . ? N1 C19 1.537(10) . ? N2 C2 1.450(11) . ? N2 C20 1.457(8) . ? N2 C3 1.486(11) . ? N3 C18 1.517(11) 8_556 ? N3 C20 1.518(7) . ? N3 C5 1.526(11) . ? N3 C6 1.537(11) . ? N4 C8 1.439(11) . ? N4 C19 1.460(10) . ? N4 C7 1.486(11) . ? C1 C2 1.528(12) . ? C3 C4 1.499(13) . ? C4 C5 1.488(12) . ? C6 C7 1.537(14) . ? C8 C9 1.511(14) . ? C9 C10 1.552(12) . ? C11 C12 1.529(11) . ? C12 C13 1.382(11) . ? C12 C17 1.386(11) . ? C13 C14 1.352(13) . ? C14 C15 1.400(14) . ? C15 C16 1.392(12) . ? C16 C17 1.395(12) . ? C16 C18 1.540(12) . ? C18 N3 1.517(11) 7_556 ? C19 C20 1.540(9) . ? BR4 BR5 2.71 . ? BR4 BR4 2.711(8) 12_545 ? O3 O3 1.438(7) 3_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C11 111.9(6) . . ? C1 N1 C10 110.8(6) . . ? C11 N1 C10 108.1(6) . . ? C1 N1 C19 108.7(6) . . ? C11 N1 C19 108.0(6) . . ? C10 N1 C19 109.2(6) . . ? C2 N2 C20 111.8(5) . . ? C2 N2 C3 107.6(7) . . ? C20 N2 C3 113.3(6) . . ? C18 N3 C20 111.3(5) 8_556 . ? C18 N3 C5 109.8(6) 8_556 . ? C20 N3 C5 110.8(5) . . ? C18 N3 C6 109.0(6) 8_556 . ? C20 N3 C6 110.0(6) . . ? C5 N3 C6 105.8(7) . . ? C8 N4 C19 113.1(6) . . ? C8 N4 C7 107.2(7) . . ? C19 N4 C7 109.2(6) . . ? N1 C1 C2 110.7(7) . . ? N2 C2 C1 112.3(7) . . ? N2 C3 C4 110.0(7) . . ? C5 C4 C3 110.7(7) . . ? C4 C5 N3 113.3(7) . . ? N3 C6 C7 108.1(7) . . ? N4 C7 C6 112.4(7) . . ? N4 C8 C9 111.3(7) . . ? C8 C9 C10 108.2(8) . . ? N1 C10 C9 111.4(7) . . ? N1 C11 C12 114.5(6) . . ? C13 C12 C17 118.8(8) . . ? C13 C12 C11 120.4(8) . . ? C17 C12 C11 120.6(7) . . ? C14 C13 C12 121.7(9) . . ? C13 C14 C15 120.3(8) . . ? C16 C15 C14 119.0(8) . . ? C15 C16 C17 119.8(8) . . ? C15 C16 C18 118.9(7) . . ? C17 C16 C18 121.3(7) . . ? C12 C17 C16 120.3(7) . . ? N3 C18 C16 116.3(6) 7_556 . ? N4 C19 N1 109.6(6) . . ? N4 C19 C20 111.8(6) . . ? N1 C19 C20 109.3(5) . . ? N2 C20 N3 109.8(4) . . ? N2 C20 C19 110.2(5) . . ? N3 C20 C19 109.4(5) . . ? BR5 BR4 BR4 109.97(15) . 12_545 ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 N1 C1 C2 64.0(8) . . . . ? C10 N1 C1 C2 -175.3(6) . . . . ? C19 N1 C1 C2 -55.3(8) . . . . ? C20 N2 C2 C1 -57.0(8) . . . . ? C3 N2 C2 C1 177.9(7) . . . . ? N1 C1 C2 N2 55.2(9) . . . . ? C2 N2 C3 C4 -176.0(7) . . . . ? C20 N2 C3 C4 59.8(8) . . . . ? N2 C3 C4 C5 -54.9(10) . . . . ? C3 C4 C5 N3 52.6(11) . . . . ? C18 N3 C5 C4 -175.0(7) 8_556 . . . ? C20 N3 C5 C4 -51.6(9) . . . . ? C6 N3 C5 C4 67.6(9) . . . . ? C18 N3 C6 C7 65.5(8) 8_556 . . . ? C20 N3 C6 C7 -56.8(8) . . . . ? C5 N3 C6 C7 -176.5(7) . . . . ? C8 N4 C7 C6 177.6(7) . . . . ? C19 N4 C7 C6 -59.6(9) . . . . ? N3 C6 C7 N4 58.4(9) . . . . ? C19 N4 C8 C9 61.9(10) . . . . ? C7 N4 C8 C9 -177.6(7) . . . . ? N4 C8 C9 C10 -56.9(10) . . . . ? C1 N1 C10 C9 64.9(9) . . . . ? C11 N1 C10 C9 -172.1(7) . . . . ? C19 N1 C10 C9 -54.8(9) . . . . ? C8 C9 C10 N1 54.7(10) . . . . ? C1 N1 C11 C12 73.3(8) . . . . ? C10 N1 C11 C12 -49.0(9) . . . . ? C19 N1 C11 C12 -167.1(6) . . . . ? N1 C11 C12 C13 96.3(9) . . . . ? N1 C11 C12 C17 -88.5(9) . . . . ? C17 C12 C13 C14 2.7(12) . . . . ? C11 C12 C13 C14 177.9(8) . . . . ? C12 C13 C14 C15 -1.0(14) . . . . ? C13 C14 C15 C16 -1.1(14) . . . . ? C14 C15 C16 C17 1.6(13) . . . . ? C14 C15 C16 C18 -179.6(8) . . . . ? C13 C12 C17 C16 -2.2(12) . . . . ? C11 C12 C17 C16 -177.4(7) . . . . ? C15 C16 C17 C12 0.1(12) . . . . ? C18 C16 C17 C12 -178.8(7) . . . . ? C15 C16 C18 N3 96.1(9) . . . 7_556 ? C17 C16 C18 N3 -85.1(9) . . . 7_556 ? C8 N4 C19 N1 -60.5(9) . . . . ? C7 N4 C19 N1 -179.7(6) . . . . ? C8 N4 C19 C20 178.2(6) . . . . ? C7 N4 C19 C20 59.0(8) . . . . ? C1 N1 C19 N4 -65.2(8) . . . . ? C11 N1 C19 N4 173.2(6) . . . . ? C10 N1 C19 N4 55.9(8) . . . . ? C1 N1 C19 C20 57.7(7) . . . . ? C11 N1 C19 C20 -64.0(7) . . . . ? C10 N1 C19 C20 178.7(5) . . . . ? C2 N2 C20 N3 179.6(6) . . . . ? C3 N2 C20 N3 -58.6(7) . . . . ? C2 N2 C20 C19 59.1(7) . . . . ? C3 N2 C20 C19 -179.1(6) . . . . ? C18 N3 C20 N2 175.3(5) 8_556 . . . ? C5 N3 C20 N2 52.9(7) . . . . ? C6 N3 C20 N2 -63.7(7) . . . . ? C18 N3 C20 C19 -63.7(7) 8_556 . . . ? C5 N3 C20 C19 173.9(6) . . . . ? C6 N3 C20 C19 57.3(7) . . . . ? N4 C19 C20 N2 61.8(7) . . . . ? N1 C19 C20 N2 -59.7(6) . . . . ? N4 C19 C20 N3 -58.9(7) . . . . ? N1 C19 C20 N3 179.6(5) . . . . ? _refine_diff_density_max 0.783 _refine_diff_density_min -0.390 _refine_diff_density_rms 0.098 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -4 4431.10 171.90 0 0 -6 -0.10 0.40 0 0 -8 632.20 18.90 0 0 -10 2.30 2.10 0 0 -12 53.10 4.30 0 0 -14 0.50 2.60 0 0 -16 40.80 5.20 0 0 -18 0.50 3.10 1 0 3 1.40 0.70 -1 0 -3 1.50 0.20 1 0 5 4.60 0.60 -1 0 -5 4.80 0.30 1 0 7 320.30 9.00 -1 0 -7 319.60 5.00 1 0 9 8.90 0.50 -1 0 -9 9.70 0.60 -1 0 -11 46.00 1.20 -1 0 -13 -2.40 1.30 -1 0 -15 -0.30 1.60 -1 0 -17 1.50 1.70 -1 0 -19 1.40 2.30 1 1 2 164.10 6.50 -1 -1 -2 161.50 4.70 1 1 4 1.30 0.30 -1 -1 -4 1.00 0.50 1 1 6 181.30 5.10 -1 -1 -6 182.30 2.90 -1 -1 -8 -0.20 0.50 1 1 10 30.30 1.00 -1 -1 -10 28.80 0.80 1 1 12 0.80 0.60 -1 -1 -12 -0.40 1.20 -1 -1 -14 9.80 1.60 -1 -1 -16 -0.30 1.50 -1 -1 -18 3.20 1.60 2 -1 3 63.70 1.30 -2 1 -3 62.90 1.10 2 -1 5 15.40 0.50 -2 1 -5 16.10 0.60 2 -1 7 150.80 3.00 -2 1 -7 148.90 3.20 2 -1 9 51.00 1.30 -2 1 -9 50.30 1.10 2 -1 11 34.50 1.60 -2 1 -11 36.50 0.90 2 -1 13 11.50 0.60 -2 1 -13 8.60 1.50 -2 1 -15 12.90 1.60 -2 1 -17 0.60 1.40 -2 1 -19 2.20 2.10 2 0 2 48.50 1.50 -2 0 -2 47.20 0.80 2 0 4 501.70 11.90 -2 0 -4 509.80 7.90 2 0 6 88.30 2.10 -2 0 -6 87.60 1.50 2 0 8 18.30 0.70 -2 0 -8 18.20 0.50 2 0 10 136.90 3.20 -2 0 -10 134.60 2.90 2 0 12 0.00 0.80 -2 0 -12 0.00 0.70 -2 0 -14 34.30 2.00 -2 0 -16 2.50 1.40 -2 0 -18 9.70 1.80 2 1 3 63.30 1.50 -2 -1 -3 62.50 0.90 2 1 5 15.40 0.60 -2 -1 -5 15.70 0.40 2 1 7 152.30 4.20 -2 -1 -7 151.90 2.90 2 1 9 47.60 1.50 -2 -1 -9 49.80 1.10 2 1 11 36.90 1.00 -2 -1 -11 35.50 1.10 2 1 13 11.90 0.70 -2 -1 -13 10.80 0.60 -2 -1 -15 7.70 1.40 -2 -1 -17 4.30 1.80 -2 -1 -19 0.20 2.00 2 2 2 0.50 0.40 -2 -2 -2 0.10 0.20 2 2 4 864.40 15.50 -2 -2 -4 903.60 17.00 2 2 6 0.70 0.30 -2 -2 -6 0.60 0.60 2 2 8 181.80 4.20 -2 -2 -8 192.80 3.40 2 2 10 0.20 0.50 -2 -2 -10 -1.20 0.50 2 2 12 0.60 0.50 -2 -2 -12 0.30 0.40 2 2 14 0.40 0.50 -2 -2 -14 -0.90 1.30 -2 -2 -16 2.40 1.70 -2 -2 -18 1.50 2.00 3 -2 1 213.60 5.70 -3 2 -1 210.90 4.30 3 -2 3 38.70 1.10 -3 2 -3 39.20 0.90 3 -2 5 40.10 1.00 -3 2 -5 45.00 1.00 3 -2 7 31.40 0.80 -3 2 -7 33.10 1.10 3 -2 9 66.00 1.30 -3 2 -9 65.40 1.50 3 -2 11 37.10 1.30 -3 2 -11 36.30 1.00 3 -2 13 6.60 1.10 -3 2 -13 6.30 0.50 3 -2 15 7.70 0.70 -3 2 -15 8.60 1.50 -3 2 -17 3.50 2.00 3 -1 0 16.60 0.60 3 -1 2 62.40 1.30 -3 1 -2 60.00 1.20 3 -1 4 10.80 0.40 -3 1 -4 10.80 0.40 3 -1 6 83.70 1.60 -3 1 -6 85.70 1.70 3 -1 8 19.50 0.60 -3 1 -8 19.00 0.90 3 -1 10 25.50 0.70 -3 1 -10 25.30 0.80 3 -1 12 6.20 1.10 -3 1 -12 6.90 0.80 3 -1 14 4.10 0.90 -3 1 -14 3.80 0.70 -3 1 -16 0.40 1.50 -3 1 -18 0.30 1.80 3 0 1 124.50 2.90 -3 0 -1 122.90 2.40 3 0 3 207.00 3.30 -3 0 -3 208.90 3.30 3 0 5 0.80 0.40 -3 0 -5 2.20 0.40 3 0 7 72.50 1.60 -3 0 -7 70.80 1.30 3 0 9 18.90 0.70 -3 0 -9 19.20 0.60 3 0 11 48.20 1.20 -3 0 -11 45.30 1.30 3 0 13 0.20 0.80 -3 0 -13 0.60 0.70 -3 0 -15 3.10 1.40 -3 0 -17 4.90 1.70 -3 0 -19 0.80 2.00 3 1 0 18.00 0.60 3 1 2 60.60 1.10 -3 -1 -2 60.20 1.00 3 1 4 10.30 0.40 -3 -1 -4 9.50 0.30 3 1 6 86.40 1.90 -3 -1 -6 83.90 1.40 3 1 8 19.00 0.80 -3 -1 -8 19.50 0.50 3 1 10 26.20 1.10 -3 -1 -10 24.00 0.90 3 1 12 5.60 0.60 -3 -1 -12 5.10 0.80 3 1 14 5.50 0.80 -3 -1 -14 5.20 0.60 -3 -1 -16 2.70 1.40 -3 -1 -18 -1.50 1.70 3 2 1 207.40 5.00 -3 -2 -1 209.30 4.00 3 2 3 29.30 1.00 -3 -2 -3 31.80 0.90 3 2 5 43.00 1.00 -3 -2 -5 45.50 0.80 3 2 7 29.90 0.70 -3 -2 -7 30.20 0.60 3 2 9 69.60 2.20 -3 -2 -9 68.90 1.40 3 2 11 34.50 1.30 -3 -2 -11 38.60 1.00 3 2 13 6.70 0.60 -3 -2 -13 8.40 0.80 3 2 15 6.70 0.50 -3 -2 -15 3.90 1.40 -3 -2 -17 -0.40 1.60 3 3 0 -0.10 0.50 3 3 2 447.80 9.10 -3 -3 -2 447.50 9.90 3 3 4 0.60 0.40 -3 -3 -4 0.00 0.50 3 3 6 275.60 4.20 -3 -3 -6 278.90 4.90 3 3 8 -0.60 0.60 -3 -3 -8 0.30 0.50 3 3 10 18.30 0.70 -3 -3 -10 15.90 0.80 3 3 12 0.00 0.80 -3 -3 -12 -0.40 0.60 3 3 14 3.00 0.50 -3 -3 -14 2.00 0.60 3 3 16 1.10 0.50 -3 -3 -16 -5.10 1.90 -3 -3 -18 -2.50 3.60 4 -3 1 725.70 19.90 -4 3 -1 720.80 15.70 4 -3 3 399.20 7.90 -4 3 -3 406.90 9.10 4 -3 5 6.70 0.70 -4 3 -5 7.60 0.50 4 -3 7 137.60 2.80 -4 3 -7 139.40 3.30 4 -3 9 8.90 0.50 -4 3 -9 9.00 0.80 4 -3 11 53.40 1.10 -4 3 -11 56.50 1.60 4 -3 13 14.20 0.90 -4 3 -13 14.00 0.80 4 -3 15 8.80 1.20 -4 3 -15 10.10 0.90 4 -3 17 1.80 0.40 -4 3 -17 0.80 1.50 4 -2 0 43.80 1.00 4 -2 2 54.90 1.00 -4 2 -2 55.30 1.20 4 -2 4 114.10 1.90 -4 2 -4 109.70 1.90 4 -2 6 354.30 5.40 -4 2 -6 367.10 5.80 4 -2 8 8.50 0.50 -4 2 -8 10.10 0.70 4 -2 10 128.10 2.30 -4 2 -10 128.60 2.70 4 -2 12 8.20 0.40 -4 2 -12 8.70 0.70 4 -2 14 51.40 2.80 -4 2 -14 47.80 1.70 4 -2 16 2.50 0.60 -4 2 -16 1.10 1.60 -4 2 -18 2.10 2.20 4 -1 1 26.70 1.00 -4 1 -1 26.40 0.70 4 -1 3 1157.00 18.00 -4 1 -3 1161.10 20.80 4 -1 5 169.70 2.90 -4 1 -5 168.30 3.10 4 -1 7 297.80 5.20 -4 1 -7 297.80 5.20 4 -1 9 1.50 0.40 -4 1 -9 0.00 0.60 4 -1 11 25.30 0.70 -4 1 -11 24.50 0.80 4 -1 13 5.00 0.60 -4 1 -13 4.20 0.90 4 -1 15 9.20 1.20 -4 1 -15 8.80 0.90 -4 1 -17 4.20 1.70 4 0 0 88.40 1.60 4 0 2 86.90 1.40 -4 0 -2 85.40 1.70 4 0 4 528.20 8.40 -4 0 -4 535.40 8.60 4 0 6 0.00 0.40 -4 0 -6 0.50 0.40 4 0 8 140.50 2.70 -4 0 -8 147.30 2.90 4 0 10 5.40 0.60 -4 0 -10 5.70 0.40 4 0 12 10.60 0.70 -4 0 -12 10.30 1.00 4 0 14 -0.60 1.20 -4 0 -14 -0.90 0.90 -4 0 -16 -0.80 1.50 -4 0 -18 0.10 2.00 4 1 1 52.80 1.50 -4 -1 -1 52.20 1.30 4 1 3 1152.60 20.20 -4 -1 -3 1167.50 18.60 4 1 5 164.70 2.90 -4 -1 -5 174.20 2.50 4 1 7 290.90 7.50 -4 -1 -7 291.70 4.40 4 1 9 0.20 0.70 -4 -1 -9 2.20 0.30 4 1 11 25.70 0.90 -4 -1 -11 23.90 1.00 4 1 13 4.00 0.60 -4 -1 -13 4.90 0.80 4 1 15 10.90 1.10 -4 -1 -15 10.20 0.80 -4 -1 -17 3.30 1.50 4 2 0 43.10 1.00 4 2 2 52.40 1.00 -4 -2 -2 54.30 1.00 4 2 4 110.00 2.00 -4 -2 -4 111.20 1.70 4 2 6 359.80 7.60 -4 -2 -6 356.30 5.40 4 2 8 9.40 0.40 -4 -2 -8 7.80 0.40 4 2 10 129.70 4.20 -4 -2 -10 131.30 2.40 4 2 12 8.30 0.90 -4 -2 -12 8.40 0.80 4 2 14 52.90 1.60 -4 -2 -14 49.80 1.60 -4 -2 -16 4.10 1.80 -4 -2 -18 12.40 2.80 4 3 1 720.90 15.50 -4 -3 -1 720.60 15.50 4 3 3 396.70 8.10 -4 -3 -3 405.80 8.70 4 3 5 8.30 0.70 -4 -3 -5 7.20 0.50 4 3 7 129.40 2.50 -4 -3 -7 134.40 3.20 4 3 9 8.40 0.50 -4 -3 -9 7.70 0.70 4 3 11 57.70 2.00 -4 -3 -11 56.30 1.30 4 3 13 14.90 1.00 -4 -3 -13 12.60 0.70 4 3 15 11.50 0.70 -4 -3 -15 10.70 0.80 -4 -3 -17 2.20 1.60 4 4 2 -0.80 0.70 -4 -4 -2 -0.90 0.60 4 4 4 962.60 16.80 -4 -4 -4 1012.80 17.20 4 4 6 0.30 0.40 -4 -4 -6 -0.40 0.50 4 4 8 197.90 3.90 -4 -4 -8 195.80 3.30 4 4 10 0.10 0.40 -4 -4 -10 -0.20 0.70 4 4 12 34.10 1.40 -4 -4 -12 33.70 1.00 4 4 14 0.10 0.80 -4 -4 -14 -0.90 0.60 4 4 16 0.60 0.80 -4 -4 -16 -0.40 1.40 -4 -4 -18 0.20 2.00 5 -4 1 484.60 12.90 -5 4 -1 470.90 13.00 5 -4 3 165.50 3.80 -5 4 -3 178.30 3.90 5 -4 5 114.00 2.20 -5 4 -5 115.20 1.90 5 -4 7 173.50 3.00 -5 4 -7 178.80 3.20 5 -4 9 1.60 0.50 -5 4 -9 1.50 0.30 5 -4 11 40.40 1.20 -5 4 -11 41.00 1.40 5 -4 13 7.40 0.50 -5 4 -13 6.80 0.90 5 -4 15 5.10 0.90 -5 4 -15 4.10 0.80 5 -4 17 2.10 0.80 -5 4 -17 -0.70 1.90 5 -3 0 39.50 0.90 5 -3 2 133.40 2.40 -5 3 -2 138.80 2.70 5 -3 4 37.80 0.80 -5 3 -4 38.50 1.00 5 -3 6 91.50 1.50 -5 3 -6 89.00 1.70 5 -3 8 54.20 1.20 -5 3 -8 56.20 1.00 5 -3 10 5.70 0.70 -5 3 -10 3.90 0.70 5 -3 12 11.40 0.60 -5 3 -12 13.00 0.90 5 -3 14 4.10 0.70 -5 3 -14 3.70 0.70 5 -3 16 -0.80 1.30 -5 3 -16 2.10 0.90 5 -3 18 0.60 0.50 -5 3 -18 0.50 1.70 5 -2 1 50.20 1.10 -5 2 -1 53.40 1.20 5 -2 3 379.80 5.90 -5 2 -3 392.00 6.70 5 -2 5 4.10 0.40 -5 2 -5 4.70 0.50 5 -2 7 182.60 2.90 -5 2 -7 189.60 3.10 5 -2 9 24.10 0.70 -5 2 -9 27.00 0.90 5 -2 11 10.10 0.60 -5 2 -11 10.10 0.80 5 -2 13 24.40 0.80 -5 2 -13 22.30 0.90 5 -2 15 14.50 1.50 -5 2 -15 13.20 1.20 5 -2 17 0.50 0.70 -5 2 -17 2.30 1.50 5 -1 0 0.90 0.30 5 -1 2 312.80 5.80 -5 1 -2 319.60 5.50 5 -1 4 70.60 1.30 -5 1 -4 69.40 1.40 5 -1 6 2.80 0.40 -5 1 -6 3.80 0.50 5 -1 8 20.10 0.70 -5 1 -8 20.10 0.80 5 -1 10 2.50 0.50 -5 1 -10 0.00 0.60 5 -1 12 11.00 0.70 -5 1 -12 10.40 0.50 5 -1 14 17.50 0.70 -5 1 -14 18.90 1.10 5 -1 16 0.50 1.10 -5 1 -16 0.40 0.80 -5 1 -18 1.40 1.90 5 0 1 15.80 0.50 -5 0 -1 15.20 0.60 5 0 3 547.60 7.90 -5 0 -3 551.00 10.60 5 0 5 237.30 3.80 -5 0 -5 241.90 3.90 5 0 7 175.10 3.00 -5 0 -7 181.70 3.00 5 0 9 1.40 0.60 -5 0 -9 1.60 0.50 5 0 11 13.90 0.80 -5 0 -11 14.00 0.50 5 0 13 3.90 0.60 -5 0 -13 4.10 0.80 5 0 15 24.60 1.60 -5 0 -15 26.50 1.30 5 0 17 -0.60 0.50 -5 0 -17 1.30 1.50 5 1 0 1.50 0.30 5 1 2 311.20 5.90 -5 -1 -2 317.90 5.20 5 1 4 70.10 1.40 -5 -1 -4 71.90 1.30 5 1 6 2.60 0.50 -5 -1 -6 3.20 0.40 5 1 8 18.90 0.70 -5 -1 -8 20.60 0.50 5 1 10 0.90 0.60 -5 -1 -10 2.80 0.40 5 1 12 12.20 0.80 -5 -1 -12 11.40 0.90 5 1 14 16.40 0.80 -5 -1 -14 17.40 1.10 5 1 16 1.40 0.80 -5 -1 -16 2.00 0.70 -5 -1 -18 -0.40 1.60 5 2 1 51.20 1.00 -5 -2 -1 52.00 1.20 5 2 3 386.60 6.10 -5 -2 -3 388.00 6.50 5 2 5 5.90 0.50 -5 -2 -5 3.80 0.40 5 2 7 187.00 3.80 -5 -2 -7 182.70 2.80 5 2 9 24.50 0.80 -5 -2 -9 24.40 0.70 5 2 11 9.10 0.90 -5 -2 -11 10.40 0.80 5 2 13 25.00 1.00 -5 -2 -13 23.20 1.10 5 2 15 15.00 0.80 -5 -2 -15 12.80 1.10 -5 -2 -17 -1.80 1.60 5 3 0 41.00 1.20 5 3 2 135.40 2.50 -5 -3 -2 137.40 2.80 5 3 4 38.20 1.00 -5 -3 -4 40.00 1.10 5 3 6 89.40 2.00 -5 -3 -6 90.60 1.50 5 3 8 56.20 1.30 -5 -3 -8 55.10 1.10 5 3 10 5.60 0.40 -5 -3 -10 5.40 1.00 5 3 12 15.20 1.70 -5 -3 -12 13.00 0.80 5 3 14 4.00 0.60 -5 -3 -14 3.50 1.00 5 3 16 0.10 0.60 -5 -3 -16 1.10 0.80 -5 -3 -18 -4.10 1.90 5 4 1 471.30 12.30 -5 -4 -1 472.50 12.70 5 4 3 161.90 3.00 -5 -4 -3 154.20 5.50 5 4 5 110.80 2.30 -5 -4 -5 111.30 2.50 5 4 7 173.40 3.10 -5 -4 -7 174.60 2.90 5 4 9 1.60 0.60 -5 -4 -9 2.30 0.50 5 4 11 40.30 1.00 -5 -4 -11 40.80 1.20 5 4 13 4.50 0.90 -5 -4 -13 5.80 0.80 5 4 15 4.70 0.80 -5 -4 -15 4.50 0.90 5 4 17 4.10 0.80 -5 -4 -17 2.00 1.90 -5 -5 -2 892.20 23.40 5 5 4 0.20 0.50 -5 -5 -4 -1.10 0.80 5 5 6 95.40 1.60 -5 -5 -6 95.60 1.90 5 5 8 0.20 0.80 -5 -5 -8 -0.80 0.50 5 5 10 38.90 1.10 -5 -5 -10 37.00 0.80 5 5 12 0.00 0.40 -5 -5 -12 -0.30 0.70 5 5 14 0.20 1.00 -5 -5 -14 0.20 0.60 5 5 16 -0.10 0.60 -5 -5 -16 0.20 0.80 5 5 18 3.40 0.80 -5 -5 -18 3.80 1.90 6 -5 1 145.40 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19.90 0.90 -10 -1 -7 19.80 0.80 10 1 9 5.30 0.80 -10 -1 -9 5.00 0.70 10 1 11 2.70 0.60 -10 -1 -11 2.70 0.60 10 1 13 10.90 1.00 -10 -1 -13 10.80 0.80 10 1 15 0.70 0.90 -10 -1 -15 3.30 1.40 10 1 17 2.70 0.90 -10 -1 -17 4.30 1.40 10 2 0 373.50 6.20 10 2 2 111.60 2.00 -10 -2 -2 107.40 2.20 10 2 4 225.60 4.50 -10 -2 -4 230.70 3.40 10 2 6 28.50 1.00 -10 -2 -6 30.30 1.00 10 2 8 72.60 1.60 -10 -2 -8 70.10 1.60 10 2 10 10.70 0.80 -10 -2 -10 10.10 0.80 10 2 12 6.70 0.70 -10 -2 -12 6.70 0.50 10 2 14 -0.60 0.90 -10 -2 -14 1.10 0.60 10 2 16 -1.10 0.80 -10 -2 -16 1.90 1.30 10 3 1 21.60 0.90 -10 -3 -1 19.70 1.00 10 3 3 43.10 1.30 -10 -3 -3 40.20 1.00 10 3 5 73.30 1.60 -10 -3 -5 74.60 1.40 10 3 7 33.20 1.10 -10 -3 -7 30.10 0.90 10 3 9 10.30 0.80 -10 -3 -9 10.90 0.70 10 3 11 11.20 0.90 -10 -3 -11 7.90 0.60 10 3 13 18.30 1.20 -10 -3 -13 19.70 0.80 10 3 15 3.60 1.20 -10 -3 -15 4.00 1.20 10 3 17 2.50 0.90 -10 -3 -17 1.80 1.30 10 4 0 59.20 1.60 10 4 2 181.00 3.00 -10 -4 -2 180.30 3.40 10 4 4 55.60 1.60 -10 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0 6.30 1.10 11 -5 2 -1.60 1.00 -11 5 -2 0.90 1.30 11 -5 4 25.10 1.60 -11 5 -4 23.60 1.30 11 -5 6 3.00 0.90 -11 5 -6 5.90 0.90 11 -5 8 2.70 1.00 -11 5 -8 5.60 1.00 11 -5 10 7.30 0.80 -11 5 -10 5.30 0.80 11 -5 12 7.00 0.90 -11 5 -12 6.40 0.50 11 -5 14 0.30 0.70 -11 5 -14 -0.20 0.90 11 -5 16 0.00 0.90 -11 5 -16 -0.60 0.70 11 -4 1 50.00 1.30 -11 4 -1 48.60 1.20 11 -4 3 113.80 2.50 -11 4 -3 109.50 2.10 11 -4 5 11.50 0.80 -11 4 -5 10.60 0.90 11 -4 7 42.70 1.10 -11 4 -7 41.30 1.40 11 -4 9 2.10 0.70 -11 4 -9 0.80 0.70 11 -4 11 0.70 0.70 -11 4 -11 1.90 0.70 11 -4 13 8.90 1.00 -11 4 -13 7.30 1.00 11 -4 15 1.50 0.90 -11 4 -15 -0.10 0.60 11 -4 17 3.30 0.80 -11 4 -17 2.80 0.70 11 -3 0 27.80 0.90 11 -3 2 75.90 1.90 -11 3 -2 77.40 1.70 11 -3 4 115.00 2.70 -11 3 -4 118.70 2.20 11 -3 6 11.10 0.80 -11 3 -6 13.30 0.70 11 -3 8 1.60 0.80 -11 3 -8 2.20 0.70 11 -3 10 1.50 0.80 -11 3 -10 1.50 0.70 11 -3 12 35.20 1.10 -11 3 -12 35.80 1.20 11 -3 14 0.80 1.00 -11 3 -14 1.40 0.80 11 -3 16 1.00 0.90 -11 3 -16 0.00 0.80 11 -2 1 80.00 1.90 -11 2 -1 76.00 1.60 11 -2 3 57.10 1.50 -11 2 -3 54.50 1.40 11 -2 5 4.30 0.70 -11 2 -5 5.80 0.50 11 -2 7 52.00 1.30 -11 2 -7 45.50 1.20 11 -2 9 3.90 0.70 -11 2 -9 4.50 0.80 11 -2 11 24.10 0.90 -11 2 -11 22.10 1.50 11 -2 13 10.10 1.10 -11 2 -13 12.90 0.90 11 -2 15 10.70 1.10 -11 2 -15 7.40 0.80 11 -2 17 1.50 0.90 -11 2 -17 0.90 1.30 11 -1 0 9.30 0.90 11 -1 2 92.70 1.90 -11 1 -2 92.90 2.10 11 -1 4 9.70 0.90 -11 1 -4 8.50 0.90 11 -1 6 94.80 1.70 -11 1 -6 94.90 1.80 11 -1 8 0.20 0.70 -11 1 -8 2.00 0.80 11 -1 10 14.00 0.80 -11 1 -10 13.80 0.80 11 -1 12 13.40 0.70 -11 1 -12 13.00 0.70 11 -1 14 3.90 0.90 -11 1 -14 4.40 0.90 11 -1 16 1.10 0.90 -11 1 -16 0.60 0.40 11 0 1 114.10 2.00 -11 0 -1 112.40 2.00 11 0 3 64.30 1.50 -11 0 -3 66.80 1.40 11 0 5 2.60 0.70 -11 0 -5 0.30 0.80 11 0 7 12.20 0.90 -11 0 -7 12.80 0.70 11 0 9 1.00 0.80 -11 0 -9 1.30 0.80 11 0 11 11.00 0.80 -11 0 -11 9.00 0.70 11 0 13 4.90 1.00 -11 0 -13 5.40 0.80 11 0 15 2.20 1.00 -11 0 -15 0.40 0.60 11 0 17 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0.60 11 3 16 0.90 1.10 -11 -3 -16 0.50 1.30 11 4 1 52.30 1.30 -11 -4 -1 48.20 1.40 11 4 3 108.00 2.00 -11 -4 -3 113.80 2.20 11 4 5 10.80 1.10 -11 -4 -5 11.20 0.90 11 4 7 42.20 1.20 -11 -4 -7 42.10 1.20 11 4 9 0.90 0.90 -11 -4 -9 0.70 0.70 11 4 11 1.50 0.90 -11 -4 -11 1.10 0.70 11 4 13 8.40 0.60 -11 -4 -13 7.30 0.70 11 4 15 1.40 1.00 -11 -4 -15 -0.20 1.70 11 4 17 1.30 1.30 -11 -4 -17 1.30 1.50 11 5 0 8.90 1.10 11 5 2 -0.50 0.80 -11 -5 -2 -0.20 0.90 11 5 4 21.70 1.10 -11 -5 -4 21.40 1.10 11 5 6 6.30 0.80 -11 -5 -6 3.90 0.70 11 5 8 4.40 1.10 -11 -5 -8 5.40 0.80 11 5 10 6.50 1.00 -11 -5 -10 7.30 0.80 11 5 12 6.00 0.80 -11 -5 -12 7.30 1.10 11 5 14 0.20 0.50 -11 -5 -14 0.30 0.50 11 5 16 0.60 1.70 -11 -5 -16 -1.10 1.20 11 6 1 2.90 0.90 -11 -6 -1 3.00 1.00 11 6 3 12.50 0.90 -11 -6 -3 14.30 1.20 11 6 5 7.30 0.80 -11 -6 -5 8.40 1.20 11 6 7 43.00 1.30 -11 -6 -7 42.00 1.10 11 6 9 10.90 0.90 -11 -6 -9 12.40 0.80 11 6 11 23.00 1.20 -11 -6 -11 24.00 1.00 11 6 13 14.90 0.80 -11 -6 -13 13.70 0.80 11 6 15 4.00 0.60 -11 -6 -15 4.30 1.30 11 6 17 3.20 1.30 -11 -6 -17 1.60 1.20 11 7 0 15.20 1.20 11 7 2 116.00 3.00 -11 -7 -2 98.10 3.10 11 7 4 4.30 0.90 -11 -7 -4 5.80 1.00 11 7 6 59.20 1.40 -11 -7 -6 57.80 1.60 11 7 8 0.70 1.00 -11 -7 -8 1.10 0.80 11 7 10 10.60 1.00 -11 -7 -10 10.40 0.80 11 7 12 4.90 1.10 -11 -7 -12 6.20 0.70 11 7 14 1.40 0.70 -11 -7 -14 2.80 0.50 11 7 16 -0.80 1.30 -11 -7 -16 -0.90 1.30 11 8 1 332.30 7.50 -11 -8 -1 331.90 7.20 11 8 3 187.90 4.70 -11 -8 -3 194.00 4.00 11 8 5 55.80 1.60 -11 -8 -5 59.30 1.80 11 8 7 83.00 1.80 -11 -8 -7 80.80 2.10 11 8 9 1.70 0.90 -11 -8 -9 1.10 0.70 11 8 11 22.10 1.20 -11 -8 -11 21.70 0.90 11 8 13 0.80 0.90 -11 -8 -13 -0.20 0.70 11 8 15 3.50 0.70 -11 -8 -15 1.40 1.20 11 9 0 16.90 1.20 11 9 2 63.80 1.80 -11 -9 -2 67.50 1.80 11 9 4 19.10 1.10 -11 -9 -4 17.60 1.50 11 9 6 22.50 1.10 -11 -9 -6 24.70 1.50 11 9 8 4.60 0.90 -11 -9 -8 5.40 1.10 11 9 10 15.30 1.10 -11 -9 -10 15.10 1.00 11 9 12 -0.40 1.00 -11 -9 -12 -0.50 0.80 11 9 14 0.20 0.90 -11 -9 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