data_R-3-F _audit_creation_date 2024-01-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _shelx_SHELXL_version_number '2016/4' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'Br4 Pb, 2(C8 H11 F N)' _chemical_formula_sum 'C16 H22 Br4 F2 N2 Pb' _chemical_formula_weight 807.18 _chemical_absolute_configuration R _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _space_group_name_Hall 'P 2yb' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.85560(10) _cell_length_b 7.73610(10) _cell_length_c 16.9816(2) _cell_angle_alpha 90 _cell_angle_beta 96.0310(10) _cell_angle_gamma 90 _cell_volume 1156.93(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10164 _cell_measurement_temperature 199.99(10) _cell_measurement_theta_max 72.2000 _cell_measurement_theta_min 2.6110 _shelx_estimated_absorpt_T_max 0.662 _shelx_estimated_absorpt_T_min 0.467 _exptl_absorpt_coefficient_mu 22.438 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.07665 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.317 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 744 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_unetI/netI 0.0409 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10068 _diffrn_reflns_point_group_measured_fraction_full 0.931 _diffrn_reflns_point_group_measured_fraction_max 0.931 _diffrn_reflns_theta_full 59.993 _diffrn_reflns_theta_max 59.993 _diffrn_reflns_theta_min 2.616 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 199.99(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 16.00 42.00 0.50 0.50 -- 49.50 -57.00 90.00 52 2 \w -38.00 74.00 0.50 0.50 -- 49.50 -57.00-180.00 224 3 \w 56.00 91.00 0.50 0.50 -- 49.50 57.00 0.00 70 4 \w -36.00 -1.00 0.50 0.50 -- 49.50 -57.00 90.00 70 5 \w 61.00 103.00 0.50 0.50 -- 49.50 38.00-180.00 84 6 \w -38.00 77.00 0.50 0.50 -- 49.50 -38.00-120.00 230 7 \w 7.00 112.00 0.50 0.50 -- 96.30 -82.00 60.00 210 8 \w 94.00 125.00 0.50 0.50 -- 96.30 -45.00 60.00 62 9 \w 7.00 86.00 0.50 0.50 -- 96.30 -30.00-120.00 158 10 \w 110.00 182.00 0.50 0.50 -- 96.30 15.00 -60.00 144 11 \w 93.00 129.00 0.50 0.50 -- 96.30 -30.00-120.00 72 12 \w 8.00 127.00 0.50 0.50 -- 96.30 -61.00 60.00 238 13 \w 144.00 175.00 0.50 0.50 -- 96.30 15.00 30.00 62 14 \w 41.00 68.00 0.50 0.50 -- 96.30 -77.00-150.00 54 15 \w 63.00 106.00 0.50 0.50 -- 96.30 77.00 0.00 86 16 \w 8.00 36.00 0.50 0.50 -- 96.30 -77.00-150.00 56 17 \w 85.00 111.00 0.50 0.50 -- 96.30 -82.00 -30.00 52 18 \w 37.00 101.00 0.50 0.50 -- 96.30 15.00 -60.00 128 19 \w 55.00 138.00 0.50 0.50 -- 96.30 15.00 30.00 166 20 \w 56.00 133.00 0.50 0.50 -- 96.30 -82.00-180.00 154 21 \w 45.00 89.00 0.50 0.50 -- 96.30 -45.00 60.00 88 22 \w 84.00 130.00 0.50 0.50 -- 96.30 -82.00-150.00 92 23 \w 91.00 131.00 0.50 0.50 -- 96.30 -82.00 120.00 80 24 \w 10.00 128.00 0.50 0.50 -- 96.30 -82.00 -90.00 236 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0722883000 _diffrn_orient_matrix_UB_12 0.0126224000 _diffrn_orient_matrix_UB_13 -0.0863383000 _diffrn_orient_matrix_UB_21 -0.0899825000 _diffrn_orient_matrix_UB_22 0.1606445000 _diffrn_orient_matrix_UB_23 0.0213748000 _diffrn_orient_matrix_UB_31 0.1314820000 _diffrn_orient_matrix_UB_32 0.1170733000 _diffrn_orient_matrix_UB_33 -0.0201171000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Cu) X-ray Source' _reflns_Friedel_coverage 0.716 _reflns_Friedel_fraction_full 0.850 _reflns_Friedel_fraction_max 0.850 _reflns_number_gt 3139 _reflns_number_total 3183 _reflns_odcompleteness_completeness 100.00 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.940 _refine_diff_density_min -3.899 _refine_diff_density_rms 0.308 _refine_ls_abs_structure_details ; Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.019(6) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 230 _refine_ls_number_reflns 3183 _refine_ls_number_restraints 133 _refine_ls_R_factor_all 0.0401 _refine_ls_R_factor_gt 0.0393 _refine_ls_restrained_S_all 1.138 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0951 _refine_ls_wR_factor_ref 0.0956 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C2 \\sim F1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C10 \\sim F2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(F1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Ternary CH refined with riding coordinates: C15(H15), C7(H7) 3.b Aromatic/amide H refined with riding coordinates: C1(H1), C13(H13), C11(H11), C9(H9), C5(H5), C12(H12), C4(H4), C3(H3) 3.c Idealised Me refined as rotating group: N2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), N1(H1A,H1B,H1C) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb1 Pb 1.25315(4) 0.39929(11) 0.50057(2) 0.0159(2) Uani 1 1 d . . . . . Br1 Br 1.07458(12) 0.0656(2) 0.48106(6) 0.0230(3) Uani 1 1 d . . . . . Br2 Br 1.31810(15) 0.43040(18) 0.67605(8) 0.0232(4) Uani 1 1 d . . . . . Br4 Br 1.18587(17) 0.45743(19) 0.32735(8) 0.0262(5) Uani 1 1 d . . . . . N2 N 1.1705(11) -0.1674(14) 0.6526(6) 0.023(3) Uani 1 1 d . U . . . H2A H 1.207980 -0.270844 0.666797 0.028 Uiso 1 1 calc GR U . . . H2B H 1.186670 -0.145863 0.602694 0.028 Uiso 1 1 calc GR U . . . H2C H 1.071186 -0.165892 0.656821 0.028 Uiso 1 1 calc GR U . . . F1 F 1.5819(17) 0.060(2) 0.9128(6) 0.104(4) Uani 1 1 d . U . . . F2 F 1.1343(17) 0.228(2) 0.9524(7) 0.107(4) Uani 1 1 d . U . . . C6 C 1.6834(15) 0.435(2) 0.8045(8) 0.027(4) Uani 1 1 d . U . . . C1 C 1.6783(19) 0.262(3) 0.8308(9) 0.038(4) Uani 1 1 d . U . . . H1 H 1.732568 0.175236 0.808425 0.045 Uiso 1 1 calc R U . . . C14 C 1.2064(14) -0.0555(18) 0.7923(8) 0.021(3) Uani 1 1 d . U . . . C10 C 1.152(2) 0.070(3) 0.9130(9) 0.054(4) Uani 1 1 d . U . . . C13 C 1.1942(19) -0.219(3) 0.8266(10) 0.035(4) Uani 1 1 d . U . . . H13 H 1.210273 -0.318764 0.798062 0.042 Uiso 1 1 calc R U . . . C11 C 1.1351(18) -0.083(2) 0.9464(8) 0.048(4) Uani 1 1 d . U . . . H11 H 1.108197 -0.091129 0.997807 0.058 Uiso 1 1 calc R U . . . C16 C 1.4163(14) -0.044(2) 0.7018(8) 0.033(3) Uani 1 1 d . U . . . H16A H 1.449475 -0.159252 0.715375 0.050 Uiso 1 1 calc GR U . . . H16B H 1.468357 0.036517 0.738146 0.050 Uiso 1 1 calc GR U . . . H16C H 1.438364 -0.017761 0.648931 0.050 Uiso 1 1 calc GR U . . . C8 C 1.9376(16) 0.426(2) 0.7448(9) 0.048(4) Uani 1 1 d . U . . . H8A H 1.988162 0.484198 0.790043 0.072 Uiso 1 1 calc GR U . . . H8B H 1.984671 0.456905 0.698395 0.072 Uiso 1 1 calc GR U . . . H8C H 1.944892 0.303211 0.752734 0.072 Uiso 1 1 calc GR U . . . C9 C 1.1887(16) 0.090(2) 0.8360(8) 0.035(3) Uani 1 1 d . U . . . H9 H 1.200694 0.199633 0.814644 0.043 Uiso 1 1 calc R U . . . C15 C 1.2483(13) -0.0303(18) 0.7063(7) 0.020(3) Uani 1 1 d . U . . . H15 H 1.213568 0.084024 0.687236 0.024 Uiso 1 1 calc R U . . . C2 C 1.591(2) 0.227(3) 0.8900(10) 0.066(5) Uani 1 1 d . U . . . C5 C 1.6079(19) 0.562(3) 0.8412(8) 0.053(4) Uani 1 1 d . U . . . H5 H 1.612277 0.676148 0.824484 0.064 Uiso 1 1 calc R U . . . C7 C 1.7723(16) 0.479(2) 0.7342(9) 0.037(4) Uani 1 1 d . U . . . H7 H 1.767157 0.603817 0.725621 0.044 Uiso 1 1 calc R U . . . Br3 Br 1.53740(13) 0.2092(2) 0.49150(6) 0.0270(3) Uani 1 1 d . . . . . C12 C 1.1576(18) -0.229(2) 0.9040(9) 0.047(4) Uani 1 1 d . U . . . H12 H 1.148318 -0.336773 0.927288 0.056 Uiso 1 1 calc R U . . . C4 C 1.526(2) 0.519(3) 0.9025(10) 0.069(5) Uani 1 1 d . U . . . H4 H 1.479512 0.606253 0.929141 0.083 Uiso 1 1 calc R U . . . C3 C 1.5117(19) 0.351(3) 0.9253(9) 0.068(5) Uani 1 1 d . U . . . H3 H 1.449168 0.320970 0.963950 0.082 Uiso 1 1 calc R U . . . N1 N 1.6993(11) 0.3909(18) 0.6608(6) 0.031(3) Uani 1 1 d . U . . . H1A H 1.734819 0.436966 0.618328 0.037 Uiso 1 1 calc GR U . . . H1B H 1.599180 0.405425 0.657482 0.037 Uiso 1 1 calc GR U . . . H1C H 1.720876 0.278556 0.663002 0.037 Uiso 1 1 calc GR U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb1 0.0165(3) 0.0128(4) 0.0177(3) -0.00082(13) -0.00126(18) -0.00028(14) Br1 0.0245(6) 0.0185(7) 0.0257(5) 0.0018(5) 0.0013(4) -0.0052(5) Br2 0.0267(7) 0.0202(10) 0.0222(6) 0.0017(6) 0.0007(5) 0.0025(6) Br4 0.0256(7) 0.0284(11) 0.0240(7) 0.0029(5) -0.0005(5) -0.0056(5) N2 0.027(5) 0.016(6) 0.027(5) 0.005(4) 0.001(4) 0.000(4) F1 0.139(10) 0.121(10) 0.053(5) 0.013(7) 0.016(6) -0.057(9) F2 0.145(10) 0.103(10) 0.078(7) -0.029(7) 0.028(7) 0.020(9) C6 0.026(6) 0.028(8) 0.026(6) -0.005(5) 0.001(5) 0.006(6) C1 0.040(7) 0.047(10) 0.027(6) -0.010(7) 0.007(5) -0.009(7) C14 0.017(5) 0.022(8) 0.026(6) 0.004(5) 0.002(4) -0.002(5) C10 0.062(8) 0.059(9) 0.044(7) -0.022(7) 0.013(6) 0.015(8) C13 0.041(7) 0.030(8) 0.035(6) 0.003(6) 0.006(6) -0.005(6) C11 0.052(7) 0.066(10) 0.029(6) -0.009(7) 0.014(6) 0.001(7) C16 0.024(6) 0.040(9) 0.036(7) -0.009(6) 0.003(5) -0.010(6) C8 0.038(7) 0.062(11) 0.043(7) -0.003(8) 0.000(6) -0.018(7) C9 0.037(7) 0.031(8) 0.038(6) 0.002(6) 0.001(5) 0.008(6) C15 0.023(6) 0.018(6) 0.017(5) -0.006(5) -0.003(4) -0.002(5) C2 0.081(9) 0.076(10) 0.043(7) 0.005(8) 0.005(7) -0.020(9) C5 0.062(8) 0.057(10) 0.039(7) -0.006(7) -0.004(7) 0.025(8) C7 0.033(7) 0.029(7) 0.047(7) 0.004(6) -0.003(6) -0.010(6) Br3 0.0302(6) 0.0209(7) 0.0299(6) 0.0009(5) 0.0033(4) 0.0131(6) C12 0.052(8) 0.045(9) 0.044(7) 0.010(7) 0.002(6) -0.012(7) C4 0.069(9) 0.090(12) 0.048(8) -0.025(8) 0.001(7) 0.029(9) C3 0.056(8) 0.111(12) 0.040(7) -0.006(8) 0.016(6) 0.004(9) N1 0.028(5) 0.040(8) 0.025(5) -0.002(6) -0.001(4) 0.001(6) _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 Pb1 Br1 3.0274(19) . ? Pb1 Br1 3.2196(13) 2_756 ? Pb1 Br2 2.9848(13) . ? Pb1 Br4 2.9736(14) . ? Pb1 Br3 2.9333(15) . ? Pb1 Br3 3.0255(18) 2_856 ? Br1 Pb1 3.2196(13) 2_746 ? N2 H2A 0.8900 . ? N2 H2B 0.8900 . ? N2 H2C 0.8900 . ? N2 C15 1.516(16) . ? F1 C2 1.36(3) . ? F2 C10 1.41(2) . ? C6 C1 1.41(2) . ? C6 C5 1.37(2) . ? C6 C7 1.54(2) . ? C1 H1 0.9300 . ? C1 C2 1.36(3) . ? C14 C13 1.40(2) . ? C14 C9 1.37(2) . ? C14 C15 1.557(18) . ? C10 C11 1.33(3) . ? C10 C9 1.39(2) . ? C13 H13 0.9300 . ? C13 C12 1.39(2) . ? C11 H11 0.9300 . ? C11 C12 1.36(2) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C16 C15 1.501(17) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C8 C7 1.51(2) . ? C9 H9 0.9300 . ? C15 H15 0.9800 . ? C2 C3 1.36(3) . ? C5 H5 0.9300 . ? C5 C4 1.37(3) . ? C7 H7 0.9800 . ? C7 N1 1.504(18) . ? Br3 Pb1 3.0255(17) 2_846 ? C12 H12 0.9300 . ? C4 H4 0.9300 . ? C4 C3 1.37(3) . ? C3 H3 0.9300 . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? 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 Br1 Pb1 Br1 83.426(19) . 2_756 ? Br2 Pb1 Br1 87.26(3) . 2_756 ? Br2 Pb1 Br1 102.81(4) . . ? Br2 Pb1 Br3 80.72(4) . 2_856 ? Br4 Pb1 Br1 86.93(4) . 2_756 ? Br4 Pb1 Br1 88.43(4) . . ? Br4 Pb1 Br2 166.66(5) . . ? Br4 Pb1 Br3 88.99(4) . 2_856 ? Br3 Pb1 Br1 103.52(6) 2_856 2_756 ? Br3 Pb1 Br1 90.46(6) . . ? Br3 Pb1 Br1 173.07(6) . 2_756 ? Br3 Pb1 Br1 172.45(4) 2_856 . ? Br3 Pb1 Br2 90.94(4) . . ? Br3 Pb1 Br4 96.19(4) . . ? Br3 Pb1 Br3 82.770(14) . 2_856 ? Pb1 Br1 Pb1 142.75(6) . 2_746 ? H2A N2 H2B 109.5 . . ? H2A N2 H2C 109.5 . . ? H2B N2 H2C 109.5 . . ? C15 N2 H2A 109.5 . . ? C15 N2 H2B 109.5 . . ? C15 N2 H2C 109.5 . . ? C1 C6 C7 119.4(13) . . ? C5 C6 C1 120.0(16) . . ? C5 C6 C7 120.6(15) . . ? C6 C1 H1 121.3 . . ? C2 C1 C6 117.5(19) . . ? C2 C1 H1 121.3 . . ? C13 C14 C15 122.6(13) . . ? C9 C14 C13 120.1(13) . . ? C9 C14 C15 117.2(12) . . ? C11 C10 F2 123.1(14) . . ? C11 C10 C9 123.3(16) . . ? C9 C10 F2 113.6(17) . . ? C14 C13 H13 120.7 . . ? C12 C13 C14 118.6(17) . . ? C12 C13 H13 120.7 . . ? C10 C11 H11 120.6 . . ? C10 C11 C12 118.8(13) . . ? C12 C11 H11 120.6 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? C14 C9 C10 118.0(15) . . ? C14 C9 H9 121.0 . . ? C10 C9 H9 121.0 . . ? N2 C15 C14 109.8(10) . . ? N2 C15 H15 109.0 . . ? C14 C15 H15 109.0 . . ? C16 C15 N2 108.1(10) . . ? C16 C15 C14 112.0(10) . . ? C16 C15 H15 109.0 . . ? F1 C2 C1 117(2) . . ? F1 C2 C3 119.4(18) . . ? C1 C2 C3 123(2) . . ? C6 C5 H5 120.2 . . ? C4 C5 C6 119.6(19) . . ? C4 C5 H5 120.2 . . ? C6 C7 H7 108.3 . . ? C8 C7 C6 114.7(12) . . ? C8 C7 H7 108.3 . . ? N1 C7 C6 109.5(11) . . ? N1 C7 C8 107.7(13) . . ? N1 C7 H7 108.3 . . ? Pb1 Br3 Pb1 156.98(7) . 2_846 ? C13 C12 H12 119.5 . . ? C11 C12 C13 121.1(17) . . ? C11 C12 H12 119.5 . . ? C5 C4 H4 119.5 . . ? C5 C4 C3 121.0(17) . . ? C3 C4 H4 119.5 . . ? C2 C3 C4 118.3(17) . . ? C2 C3 H3 120.8 . . ? C4 C3 H3 120.8 . . ? C7 N1 H1A 109.5 . . ? C7 N1 H1B 109.5 . . ? C7 N1 H1C 109.5 . . ? H1A N1 H1B 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? 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 F1 C2 C3 C4 178.4(17) . . . . ? F2 C10 C11 C12 -178.8(17) . . . . ? F2 C10 C9 C14 -179.1(14) . . . . ? C6 C1 C2 F1 177.4(15) . . . . ? C6 C1 C2 C3 -1(3) . . . . ? C6 C5 C4 C3 -3(3) . . . . ? C1 C6 C5 C4 -1(2) . . . . ? C1 C6 C7 C8 -56.7(19) . . . . ? C1 C6 C7 N1 64.5(17) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? C14 C13 C12 C11 -1(2) . . . . ? C10 C11 C12 C13 -2(2) . . . . ? C13 C14 C9 C10 -3(2) . . . . ? C13 C14 C15 N2 39.2(17) . . . . ? C13 C14 C15 C16 -80.8(17) . . . . ? C11 C10 C9 C14 1(2) . . . . ? C9 C14 C13 C12 3(2) . . . . ? C9 C14 C15 N2 -144.0(12) . . . . ? C9 C14 C15 C16 95.9(15) . . . . ? C9 C10 C11 C12 2(2) . . . . ? C15 C14 C13 C12 179.4(13) . . . . ? C15 C14 C9 C10 -179.6(13) . . . . ? C5 C6 C1 C2 3(2) . . . . ? C5 C6 C7 C8 124.0(17) . . . . ? C5 C6 C7 N1 -114.9(16) . . . . ? C5 C4 C3 C2 5(3) . . . . ? C7 C6 C1 C2 -176.2(14) . . . . ? C7 C6 C5 C4 178.4(14) . . . . ? _shelx_res_file ; TITL hy_c.res in P2(1) hy.res created by SHELXL-2016/4 at 20:45:57 on 21-Jan-2024 REM Old TITL HY in P21 #4 REM SHELXT solution in P2(1) REM R1 0.083, Rweak 0.017, Alpha 0.152, Orientation as input REM Flack x = 0.026 ( 0.008 ) from Parsons' quotients REM Formula found by SHELXT: C15 N6 Pb Br4 F2 CELL 1.54184 8.8556 7.7361 16.9816 90 96.031 90 ZERR 2 0.0001 0.0001 0.0002 0 0.001 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H Br F N Pb UNIT 32 44 8 4 4 2 SIMU 0.01 0.02 2 C2 F1 SIMU 0.01 0.02 2 C10 F2 ISOR 0.01 0.02 F1 C2 C1 C3 C6 H1 C4 H3 C5 C7 H4 H5 C8 H7 N1 H8a H8b H8c H1a = H1B H1C F2 N2 H2A H2B H2C C15 C14 C16 H15 C13 C9 H16A H16B H16C H13 C12 C10 = H9 C11 H12 H11 L.S. 10 PLAN 20 SIZE 0.04 0.04 0.02 BOND $H LIST 6 MORE -1 CONF htab fmap 2 acta OMIT 0 120 REM REM REM WGHT 0.069200 FVAR 0.33292 PB1 6 1.253154 0.399291 0.500572 11.00000 0.01650 0.01283 = 0.01770 -0.00082 -0.00126 -0.00028 BR1 3 1.074583 0.065580 0.481065 11.00000 0.02446 0.01854 = 0.02567 0.00180 0.00135 -0.00524 BR2 3 1.318105 0.430397 0.676055 11.00000 0.02674 0.02024 = 0.02217 0.00172 0.00070 0.00245 BR4 3 1.185871 0.457431 0.327346 11.00000 0.02561 0.02843 = 0.02404 0.00289 -0.00050 -0.00564 N2 5 1.170508 -0.167374 0.652607 11.00000 0.02679 0.01593 = 0.02687 0.00506 0.00096 -0.00017 AFIX 137 H2A 2 1.207980 -0.270844 0.666797 11.00000 -1.20000 H2B 2 1.186670 -0.145863 0.602694 11.00000 -1.20000 H2C 2 1.071186 -0.165892 0.656821 11.00000 -1.20000 AFIX 0 F1 4 1.581934 0.060208 0.912847 11.00000 0.13942 0.12126 = 0.05253 0.01297 0.01553 -0.05731 F2 4 1.134279 0.228023 0.952362 11.00000 0.14461 0.10288 = 0.07784 -0.02949 0.02813 0.01954 C6 1 1.683353 0.434916 0.804473 11.00000 0.02643 0.02820 = 0.02600 -0.00514 0.00061 0.00608 C1 1 1.678272 0.262009 0.830823 11.00000 0.03965 0.04740 = 0.02667 -0.00957 0.00664 -0.00906 AFIX 43 H1 2 1.732568 0.175236 0.808425 11.00000 -1.20000 AFIX 0 C14 1 1.206392 -0.055545 0.792325 11.00000 0.01658 0.02153 = 0.02601 0.00426 0.00244 -0.00220 C10 1 1.152292 0.070471 0.912958 11.00000 0.06205 0.05916 = 0.04378 -0.02250 0.01265 0.01492 C13 1 1.194200 -0.218995 0.826575 11.00000 0.04120 0.03021 = 0.03476 0.00325 0.00607 -0.00455 AFIX 43 H13 2 1.210273 -0.318764 0.798062 11.00000 -1.20000 AFIX 0 C11 1 1.135082 -0.083404 0.946437 11.00000 0.05202 0.06557 = 0.02888 -0.00946 0.01351 0.00119 AFIX 43 H11 2 1.108197 -0.091129 0.997807 11.00000 -1.20000 AFIX 0 C16 1 1.416260 -0.043921 0.701779 11.00000 0.02411 0.03981 = 0.03642 -0.00909 0.00349 -0.00981 AFIX 137 H16A 2 1.449475 -0.159252 0.715375 11.00000 -1.50000 H16B 2 1.468357 0.036517 0.738146 11.00000 -1.50000 H16C 2 1.438364 -0.017761 0.648931 11.00000 -1.50000 AFIX 0 C8 1 1.937589 0.425919 0.744809 11.00000 0.03842 0.06205 = 0.04339 -0.00279 0.00002 -0.01845 AFIX 137 H8A 2 1.988162 0.484198 0.790043 11.00000 -1.50000 H8B 2 1.984671 0.456905 0.698395 11.00000 -1.50000 H8C 2 1.944892 0.303211 0.752734 11.00000 -1.50000 AFIX 0 C9 1 1.188691 0.090366 0.835956 11.00000 0.03701 0.03137 = 0.03753 0.00178 0.00131 0.00751 AFIX 43 H9 2 1.200694 0.199633 0.814644 11.00000 -1.20000 AFIX 0 C15 1 1.248348 -0.030269 0.706289 11.00000 0.02275 0.01844 = 0.01681 -0.00598 -0.00283 -0.00240 AFIX 13 H15 2 1.213568 0.084024 0.687236 11.00000 -1.20000 AFIX 0 C2 1 1.591273 0.227349 0.889982 11.00000 0.08066 0.07576 = 0.04262 0.00530 0.00492 -0.02026 C5 1 1.607858 0.561942 0.841185 11.00000 0.06216 0.05666 = 0.03860 -0.00602 -0.00360 0.02476 AFIX 43 H5 2 1.612277 0.676148 0.824484 11.00000 -1.20000 AFIX 0 C7 1 1.772292 0.478587 0.734187 11.00000 0.03290 0.02943 = 0.04676 0.00364 -0.00268 -0.00969 AFIX 13 H7 2 1.767157 0.603817 0.725621 11.00000 -1.20000 AFIX 0 BR3 3 1.537401 0.209200 0.491501 11.00000 0.03017 0.02093 = 0.02995 0.00092 0.00333 0.01312 C12 1 1.157601 -0.228997 0.904019 11.00000 0.05152 0.04454 = 0.04426 0.00989 0.00234 -0.01244 AFIX 43 H12 2 1.148318 -0.336773 0.927288 11.00000 -1.20000 AFIX 0 C4 1 1.526036 0.519350 0.902539 11.00000 0.06853 0.09021 = 0.04769 -0.02549 0.00139 0.02876 AFIX 43 H4 2 1.479512 0.606253 0.929141 11.00000 -1.20000 AFIX 0 C3 1 1.511671 0.350532 0.925337 11.00000 0.05599 0.11068 = 0.03970 -0.00603 0.01577 0.00374 AFIX 43 H3 2 1.449168 0.320970 0.963950 11.00000 -1.20000 AFIX 0 N1 5 1.699345 0.390935 0.660753 11.00000 0.02780 0.03982 = 0.02487 -0.00244 -0.00127 0.00123 AFIX 137 H1A 2 1.734819 0.436966 0.618328 11.00000 -1.20000 H1B 2 1.599180 0.405425 0.657482 11.00000 -1.20000 H1C 2 1.720876 0.278556 0.663002 11.00000 -1.20000 AFIX 0 HKLF 4 REM hy_c.res in P2(1) REM R1 = 0.0393 for 3139 Fo > 4sig(Fo) and 0.0401 for all 3183 data REM 230 parameters refined using 133 restraints END WGHT 0.0692 0.0000 REM Instructions for potential hydrogen bonds EQIV $1 x, y-1, HTAB N2 BR2_$1 HTAB N2 BR1 EQIV $2 -x+2, y-1/2, -z+ HTAB N2 BR4_$2 EQIV $3 -x+3, y-1/2, -z+ HTAB C1 BR4_$3 EQIV $4 x+1, y, HTAB C8 BR2_$4 HTAB C15 BR2 EQIV $5 -x+3, y+1/2, -z+ HTAB C7 BR4_$5 HTAB N1 BR1_$5 HTAB N1 BR2 HTAB N1 BR4_$3 REM Highest difference peak 0.940, deepest hole -3.899, 1-sigma level 0.308 Q1 1 1.1143 0.3996 0.5217 11.00000 0.05 0.94 Q2 1 1.3912 0.3988 0.4808 11.00000 0.05 0.92 Q3 1 0.9708 -0.0971 0.5171 11.00000 0.05 0.87 Q4 1 1.1455 -0.3939 0.9337 11.00000 0.05 0.84 Q5 1 1.4739 0.3870 0.5219 11.00000 0.05 0.77 Q6 1 1.1639 0.5963 0.4426 11.00000 0.05 0.71 Q7 1 1.5672 -0.1033 0.5779 11.00000 0.05 0.70 Q8 1 1.3609 0.2012 0.5556 11.00000 0.05 0.70 Q9 1 1.2885 0.3981 0.4328 11.00000 0.05 0.68 Q10 1 1.1509 0.2031 0.4527 11.00000 0.05 0.66 Q11 1 1.5437 0.2331 0.5593 11.00000 0.05 0.66 Q12 1 1.2425 0.2256 0.5972 11.00000 0.05 0.63 Q13 1 1.2596 0.2260 0.3958 11.00000 0.05 0.62 Q14 1 2.1085 0.4228 0.6778 11.00000 0.05 0.57 Q15 1 1.1387 0.4094 0.5949 11.00000 0.05 0.57 Q16 1 1.0448 0.0538 0.5523 11.00000 0.05 0.56 Q17 1 1.2592 0.3080 0.9991 11.00000 0.05 0.56 Q18 1 1.4336 0.7305 0.8233 11.00000 0.05 0.56 Q19 1 2.1506 0.4345 0.6958 11.00000 0.05 0.55 Q20 1 1.5624 0.5159 0.5589 11.00000 0.05 0.55 ; _shelx_res_checksum 70579 _shelx_hkl_file ; 0 -6 10 717.03 40.05 0 -6 11 676.01 38.32 0 -6 12 673.04 36.93 0 -6 13 592.46 31.95 0 -6 14 761.17 34.72 0 -6 15 692.18 29.70 0 -5 7 107.02 15.32 0 -5 8 63.68 13.07 0 -5 9 39.68 11.06 0 -5 10 69.23 14.81 0 -5 11 65.59 15.20 0 -5 -11 132.30 12.51 0 -5 12 64.44 14.79 0 -5 -12 98.72 10.19 0 -5 13 61.40 14.07 0 -5 14 69.32 15.70 0 -5 15 77.20 15.71 0 -5 16 49.75 13.17 0 -5 17 12.75 9.98 0 -4 0 2400.10 68.02 0 -4 1 1900.60 54.03 0 -4 -1 1835.65 53.64 0 -4 -2 942.89 29.05 0 -4 -3 896.55 28.37 0 -4 -4 1058.19 33.81 0 -4 5 953.42 43.93 0 -4 6 1227.30 55.37 0 -4 7 694.94 41.42 0 -4 8 433.02 35.60 0 -4 8 745.54 26.71 0 -4 9 708.59 27.54 0 -4 9 436.94 37.04 0 -4 10 508.57 42.65 0 -4 10 899.44 33.64 0 -4 -11 1864.38 61.53 0 -4 11 1875.42 60.93 0 -4 12 902.57 36.69 0 -4 -12 888.71 34.91 0 -4 13 425.02 23.49 0 -4 13 379.08 36.44 0 -4 14 281.87 30.37 0 -4 -14 355.34 16.64 0 -4 15 111.70 9.93 0 -4 15 190.88 26.00 0 -4 16 147.88 10.96 0 -4 16 464.61 35.14 0 -4 17 693.19 40.43 0 -3 0 1.26 0.66 0 -3 -1 61.67 3.68 0 -3 -2 61.70 3.73 0 -3 -3 29.48 2.62 0 -3 4 154.51 6.72 0 -3 -4 163.69 7.87 0 -3 5 100.33 5.66 0 -3 -5 115.78 6.89 0 -3 -6 10.40 2.24 0 -3 6 9.77 1.91 0 -3 -7 87.88 7.08 0 -3 7 86.15 6.14 0 -3 -8 30.42 4.50 0 -3 -8 37.25 4.84 0 -3 8 37.71 4.48 0 -3 8 31.05 3.89 0 -3 -9 138.06 10.06 0 -3 -9 120.81 9.78 0 -3 9 146.08 17.04 0 -3 9 135.58 9.59 0 -3 9 129.61 8.84 0 -3 -10 48.85 5.91 0 -3 -10 53.09 6.41 0 -3 10 62.69 6.74 0 -3 10 51.99 10.90 0 -3 10 51.22 5.68 0 -3 11 79.31 7.96 0 -3 11 65.68 13.02 0 -3 -11 66.32 7.31 0 -3 -11 66.02 6.91 0 -3 -11 68.22 7.54 0 -3 11 65.84 6.71 0 -3 -12 48.31 6.21 0 -3 12 46.23 11.70 0 -3 -12 57.59 6.96 0 -3 12 63.43 7.51 0 -3 12 57.80 6.50 0 -3 -13 23.37 4.57 0 -3 13 27.54 5.15 0 -3 13 21.32 4.06 0 -3 -13 21.16 4.61 0 -3 14 38.82 5.95 0 -3 -14 34.33 5.31 0 -3 -14 30.90 5.26 0 -3 -15 24.65 4.30 0 -3 15 14.74 3.78 0 -3 -15 15.60 3.90 0 -3 -16 48.20 5.58 0 -3 16 49.46 6.36 0 -3 16 30.22 21.47 0 -3 -17 6.20 1.96 0 -3 17 14.25 23.84 0 -3 17 5.05 2.26 0 -3 18 6.33 21.94 0 -3 18 6.51 2.14 0 -3 19 33.55 15.75 0 -3 19 25.03 3.16 0 -2 -1 2220.36 60.80 0 -2 2 508.76 13.64 0 -2 2 473.83 14.65 0 -2 -2 501.15 15.44 0 -2 3 833.23 25.52 0 -2 3 915.45 24.44 0 -2 -3 861.69 26.27 0 -2 4 454.91 15.30 0 -2 -4 469.10 15.98 0 -2 4 462.84 14.02 0 -2 -5 2149.83 60.32 0 -2 5 2131.26 57.79 0 -2 -6 2605.75 74.80 0 -2 6 2721.64 72.28 0 -2 7 1077.51 34.71 0 -2 7 1051.45 33.33 0 -2 -7 1124.22 36.20 0 -2 8 346.01 15.15 0 -2 -8 339.02 16.18 0 -2 8 343.99 14.16 0 -2 -9 358.39 16.99 0 -2 -9 382.55 17.65 0 -2 9 318.29 15.22 0 -2 9 318.14 15.03 0 -2 9 342.39 14.71 0 -2 -9 318.10 16.41 0 -2 10 540.63 20.94 0 -2 -10 526.04 22.66 0 -2 -10 521.97 23.17 0 -2 -10 513.99 22.23 0 -2 10 561.80 22.39 0 -2 10 501.51 21.25 0 -2 11 1748.89 53.64 0 -2 -11 1685.84 55.52 0 -2 -11 1671.77 56.46 0 -2 11 1807.27 55.77 0 -2 -11 1587.88 54.28 0 -2 11 1628.10 54.00 0 -2 11 1833.29 72.39 0 -2 12 1355.76 44.12 0 -2 12 1451.32 46.84 0 -2 12 1402.49 63.64 0 -2 -12 1275.61 45.86 0 -2 -12 1312.31 46.95 0 -2 12 1308.01 45.14 0 -2 -12 1234.66 44.41 0 -2 -13 645.89 28.38 0 -2 13 678.88 26.06 0 -2 13 750.86 28.89 0 -2 -13 676.09 28.06 0 -2 13 700.27 27.53 0 -2 13 674.45 43.63 0 -2 -14 277.06 16.67 0 -2 -14 242.52 14.47 0 -2 14 237.06 27.92 0 -2 14 274.78 15.53 0 -2 -15 245.64 14.25 0 -2 -15 279.19 16.46 0 -2 15 243.09 31.30 0 -2 15 305.35 16.69 0 -2 15 275.26 15.60 0 -2 16 665.31 27.56 0 -2 -16 642.27 27.13 0 -2 -17 912.37 34.14 0 -2 17 1022.79 36.11 0 -2 18 690.14 26.50 0 -2 18 520.95 42.72 0 -2 19 307.13 13.94 0 -2 -19 264.81 12.00 0 -2 19 305.80 27.80 0 -2 20 215.59 15.60 0 -2 20 185.32 8.98 0 -1 1 23.41 1.20 0 -1 -1 29.73 1.50 0 -1 -2 152.30 5.47 0 -1 2 147.50 5.41 0 -1 3 4.12 1.05 0 -1 -3 5.79 1.11 0 -1 -4 575.26 18.18 0 -1 4 506.94 17.39 0 -1 5 205.25 8.93 0 -1 -5 208.07 9.59 0 -1 -6 305.29 13.10 0 -1 6 275.60 11.81 0 -1 7 126.14 7.61 0 -1 -7 153.57 9.15 0 -1 -8 242.27 12.91 0 -1 -8 274.62 13.20 0 -1 -9 470.35 20.68 0 -1 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3814.84 111.45 0 0 -12 3539.64 113.74 0 0 -13 1373.39 45.54 0 0 -13 1210.07 45.90 0 0 13 1292.11 45.20 0 0 13 1231.58 43.12 0 0 13 1356.82 44.68 0 0 14 188.40 12.74 0 0 -14 190.12 13.28 0 0 14 202.45 13.27 0 0 14 180.69 11.48 0 0 14 215.91 12.80 0 0 15 300.49 16.01 0 0 15 234.62 34.61 0 0 -15 271.61 16.18 0 0 15 273.93 16.20 0 0 15 276.07 15.80 0 0 15 259.08 14.38 0 0 -16 636.63 27.95 0 0 16 561.94 49.83 0 0 16 649.02 27.83 0 0 16 684.75 27.45 0 0 16 655.14 27.49 0 0 16 639.66 25.97 0 0 17 1262.64 41.84 0 0 17 1251.43 43.50 0 0 18 909.17 33.65 0 0 -19 152.78 9.24 0 0 19 156.19 9.85 0 0 -20 39.20 3.82 0 0 20 47.68 4.56 0 1 0 1.35 0.50 0 1 2 164.64 6.04 0 1 -3 7.52 1.31 0 1 -4 531.09 17.92 0 1 -5 199.63 8.69 0 1 -5 183.60 9.12 0 1 6 297.25 10.68 0 1 -6 290.95 12.21 0 1 7 143.58 6.44 0 1 -7 147.92 8.34 0 1 8 261.29 12.13 0 1 -8 256.93 12.47 0 1 -9 420.57 19.12 0 1 9 429.94 17.51 0 1 9 486.86 18.61 0 1 -9 479.36 20.51 0 1 10 371.46 16.03 0 1 10 315.98 14.84 0 1 -10 351.87 17.28 0 1 -10 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55.92 0 2 -12 1288.40 47.50 0 2 12 1310.92 46.12 0 2 12 1433.81 48.20 0 2 12 1343.38 45.88 0 2 12 1457.17 46.31 0 2 -12 1512.63 48.53 0 2 13 618.57 24.47 0 2 13 545.73 24.05 0 2 -13 590.05 25.33 0 2 13 578.31 25.73 0 2 14 160.81 11.19 0 2 -14 171.76 11.52 0 2 14 166.76 12.56 0 2 14 174.92 12.34 0 2 14 168.02 11.33 0 2 15 135.22 10.76 0 2 15 133.25 11.29 0 2 15 132.94 10.10 0 2 -16 513.62 23.42 0 2 16 597.82 25.23 0 2 16 531.57 24.80 0 2 16 543.66 23.47 0 2 -17 913.99 34.43 0 2 17 940.96 34.29 0 2 -18 530.40 21.96 0 2 18 548.15 22.17 0 2 19 239.96 11.91 0 2 -19 206.88 10.55 0 2 19 206.66 10.63 0 2 -20 99.20 5.99 0 2 20 122.13 6.91 0 3 0 0.96 1.14 0 3 1 58.03 4.69 0 3 -1 55.10 4.92 0 3 -2 62.30 5.54 0 3 -3 18.89 3.39 0 3 -4 158.57 10.95 0 3 -5 108.37 9.53 0 3 -6 11.46 3.29 0 3 6 8.84 2.04 0 3 7 86.83 6.44 0 3 -7 84.83 8.13 0 3 -7 73.18 5.88 0 3 7 74.23 6.12 0 3 8 47.68 4.71 0 3 8 35.12 4.34 0 3 -8 38.70 5.82 0 3 8 34.17 3.95 0 3 8 39.70 4.12 0 3 9 116.07 7.93 0 3 9 110.55 8.23 0 3 -9 118.95 10.07 0 3 9 109.06 7.52 0 3 10 42.90 4.95 0 3 10 44.89 5.27 0 3 -10 52.91 6.81 0 3 10 42.55 4.45 0 3 11 63.58 6.51 0 3 -11 58.90 6.36 0 3 11 66.81 6.45 0 3 11 59.86 5.48 0 3 -11 66.01 7.53 0 3 12 51.59 5.72 0 3 -12 53.95 6.84 0 3 -12 46.46 5.83 0 3 13 33.05 5.22 0 3 13 26.68 4.14 0 3 13 27.36 5.41 0 3 -13 30.47 4.84 0 3 -13 32.13 5.27 0 3 14 31.16 5.77 0 3 14 35.23 5.37 0 3 -14 27.76 4.72 0 3 -14 24.19 4.37 0 3 15 18.16 4.33 0 3 15 14.73 3.53 0 3 15 14.49 3.44 0 3 -15 18.38 3.59 0 3 -15 13.99 3.42 0 3 -16 44.68 5.45 0 3 16 45.56 5.51 0 3 16 46.99 5.85 0 3 -16 41.30 4.68 0 3 17 6.92 2.39 0 3 -17 8.48 2.36 0 3 17 5.38 2.15 0 3 -18 7.74 2.09 0 3 18 9.11 2.37 0 3 18 7.69 2.18 0 3 19 25.04 3.12 0 3 19 22.37 2.93 0 3 -19 22.51 2.82 0 4 0 2366.14 76.13 0 4 0 2630.91 73.59 0 4 1 1808.21 58.82 0 4 1 1902.33 57.14 0 4 1 1904.94 56.99 0 4 -1 1840.77 60.48 0 4 -1 1856.01 56.41 0 4 -1 2022.10 58.01 0 4 2 701.13 25.19 0 4 2 705.37 26.88 0 4 -2 714.05 29.56 0 4 -2 747.46 26.90 0 4 -3 563.17 22.47 0 4 3 535.72 20.42 0 4 -3 546.09 25.90 0 4 -4 1081.16 42.99 0 4 -4 1172.20 39.32 0 4 4 1111.20 35.50 0 4 5 1536.43 50.72 0 4 -5 1710.35 55.65 0 4 5 1672.39 50.74 0 4 -5 1615.08 49.58 0 4 -5 1711.51 57.64 0 4 6 2129.94 68.93 0 4 6 2274.25 68.14 0 4 -6 2233.42 67.75 0 4 -6 2255.71 73.76 0 4 7 1175.11 38.05 0 4 7 1089.19 38.94 0 4 7 1235.61 40.23 0 4 -7 1145.21 38.22 0 4 8 474.87 20.56 0 4 -8 452.44 23.29 0 4 -8 475.60 20.01 0 4 8 482.69 19.55 0 4 8 442.91 20.21 0 4 -9 441.03 22.68 0 4 9 409.49 18.72 0 4 -9 400.53 18.87 0 4 9 396.47 19.17 0 4 9 458.50 19.03 0 4 9 405.51 18.84 0 4 10 777.96 29.94 0 4 10 810.98 31.54 0 4 -10 937.20 36.39 0 4 10 914.22 31.69 0 4 -10 855.80 38.34 0 4 -10 774.60 31.28 0 4 10 834.01 31.59 0 4 11 2021.05 62.71 0 4 11 1864.02 60.53 0 4 -11 2047.48 66.84 0 4 -11 2140.16 68.61 0 4 -11 1754.95 62.05 0 4 11 1832.30 62.34 0 4 11 2192.11 68.84 0 4 -12 1045.64 39.56 0 4 -12 1130.81 42.32 0 4 12 1000.94 38.93 0 4 12 1185.63 44.21 0 4 12 1121.34 39.46 0 4 -12 1115.92 41.97 0 4 13 751.56 28.73 0 4 13 789.18 33.04 0 4 13 665.36 28.78 0 4 -13 740.16 29.97 0 4 13 740.49 29.89 0 4 -13 718.66 30.38 0 4 -13 701.84 29.25 0 4 14 344.93 17.73 0 4 14 368.62 16.86 0 4 -14 338.90 17.88 0 4 -14 359.21 18.13 0 4 14 353.79 18.11 0 4 -14 376.49 17.87 0 4 -15 217.35 12.43 0 4 -15 232.32 13.22 0 4 15 223.92 13.16 0 4 15 232.04 13.39 0 4 16 726.48 26.24 0 4 -16 757.04 26.53 0 4 -17 979.51 32.36 0 4 17 935.91 32.01 0 4 18 546.91 19.89 0 4 -18 594.32 20.36 0 5 0 1.72 1.52 0 5 0 0.61 1.67 0 5 1 137.88 9.73 0 5 1 145.89 11.81 0 5 -1 154.16 10.47 0 5 -1 146.69 10.58 0 5 -1 129.68 8.47 0 5 1 167.35 10.62 0 5 -1 150.96 13.29 0 5 -1 145.28 9.62 0 5 1 144.93 9.66 0 5 -2 140.80 9.48 0 5 2 159.84 9.68 0 5 2 152.73 10.02 0 5 -2 154.09 14.31 0 5 -2 151.89 11.24 0 5 -2 135.42 9.29 0 5 -2 152.64 10.79 0 5 -3 15.81 3.64 0 5 -3 6.59 3.03 0 5 -3 18.22 5.47 0 5 -3 13.14 3.62 0 5 3 9.36 2.32 0 5 3 18.68 3.26 0 5 -4 140.64 9.83 0 5 -4 146.80 10.82 0 5 4 135.27 8.51 0 5 4 143.22 9.39 0 5 -4 154.38 15.39 0 5 4 161.74 10.17 0 5 -5 82.71 9.14 0 5 -5 95.67 9.27 0 5 5 95.30 7.97 0 5 5 90.36 7.26 0 5 5 101.93 7.15 0 5 6 85.98 7.11 0 5 -6 82.71 9.64 0 5 6 86.57 7.81 0 5 -6 94.40 9.63 0 5 7 221.61 12.53 0 5 -7 233.05 12.25 0 5 7 231.90 14.12 0 5 -7 213.24 16.99 0 5 7 217.82 13.40 0 5 -7 234.74 15.89 0 5 -8 130.00 13.27 0 5 8 145.90 10.65 0 5 8 135.68 9.58 0 5 -8 143.31 9.63 0 5 -8 134.06 12.22 0 5 8 134.46 10.32 0 5 9 87.35 8.19 0 5 -9 89.34 7.88 0 5 9 77.86 7.54 0 5 9 93.09 7.90 0 5 -9 80.31 10.32 0 5 9 80.53 7.83 0 5 -10 123.48 9.66 0 5 10 105.62 8.70 0 5 10 108.49 9.34 0 5 10 130.25 9.64 0 5 -10 124.20 11.82 0 5 -10 131.24 12.46 0 5 10 116.59 9.56 0 5 -11 117.79 11.06 0 5 -11 104.78 10.69 0 5 -11 123.47 9.82 0 5 11 100.41 8.32 0 5 11 109.04 9.24 0 5 11 117.47 9.60 0 5 -12 100.45 8.72 0 5 12 90.83 8.21 0 5 12 82.37 7.93 0 5 -12 84.23 8.82 0 5 -12 90.82 9.30 0 5 12 85.52 8.09 0 5 -13 86.74 8.56 0 5 13 98.05 8.12 0 5 -13 95.34 8.50 0 5 13 96.75 8.22 0 5 -13 107.71 8.77 0 5 13 93.28 8.17 0 5 -14 90.68 7.49 0 5 -14 70.09 7.13 0 5 14 81.89 6.72 0 5 14 66.08 6.54 0 5 14 71.35 6.64 0 5 -14 74.74 6.82 0 5 15 78.59 6.66 0 5 -15 96.80 7.21 0 5 15 84.70 6.68 0 5 -16 59.22 5.02 0 5 16 58.39 4.78 0 5 16 52.67 4.90 0 5 17 10.90 2.04 0 6 0 2365.15 83.10 0 6 0 3376.37 89.20 0 6 -1 1725.96 63.00 0 6 -1 1926.61 66.28 0 6 1 2159.24 65.21 0 6 1 1959.53 65.20 0 6 -1 2355.99 68.71 0 6 2 2888.93 83.33 0 6 -2 2752.05 87.88 0 6 -2 2407.42 83.50 0 6 -2 3162.58 88.96 0 6 2 2673.54 85.12 0 6 3 2675.59 79.38 0 6 -3 2924.71 86.69 0 6 3 2665.65 81.77 0 6 -3 2685.84 86.32 0 6 -3 2427.72 81.07 0 6 -4 1635.54 56.63 0 6 -4 1540.53 55.49 0 6 -4 1789.55 62.52 0 6 -4 1962.21 61.96 0 6 4 1756.74 56.38 0 6 4 1768.71 54.21 0 6 -5 1591.46 53.54 0 6 5 1639.81 55.03 0 6 -5 1613.75 59.78 0 6 5 1739.74 50.93 0 6 5 1627.14 52.31 0 6 6 1576.31 50.63 0 6 -6 1400.81 52.23 0 6 6 1691.04 56.49 0 6 6 1592.91 53.62 0 6 -6 1504.34 56.85 0 6 -6 1497.52 51.82 0 6 -6 1507.06 58.25 0 6 -7 1253.65 46.27 0 6 7 1492.24 49.78 0 6 7 1326.12 45.09 0 6 -7 1255.20 52.14 0 6 -7 1246.94 47.26 0 6 -7 1313.33 52.29 0 6 7 1435.84 48.39 0 6 8 1464.57 46.89 0 6 -8 1328.94 53.64 0 6 8 1468.94 49.34 0 6 -8 1268.44 47.05 0 6 -8 1249.56 48.88 0 6 -8 1518.66 54.76 0 6 8 1420.23 49.36 0 6 9 1184.55 42.93 0 6 9 1326.70 45.20 0 6 -9 1123.13 42.77 0 6 -9 1171.92 45.16 0 6 -9 1359.57 48.62 0 6 -9 1244.11 49.49 0 6 9 1181.47 43.34 0 6 9 1360.09 43.45 0 6 10 890.48 33.59 0 6 -10 857.62 35.12 0 6 -10 944.85 35.92 0 6 -10 953.19 38.50 0 6 10 998.42 34.06 0 6 10 779.32 31.96 0 6 10 930.82 34.63 0 6 -10 847.74 32.98 0 6 -11 898.31 35.57 0 6 11 866.01 32.86 0 6 11 867.45 32.36 0 6 -11 811.30 31.07 0 6 12 763.27 28.41 0 6 12 763.01 28.89 0 6 -12 757.76 29.99 0 6 -12 686.49 26.42 0 6 13 504.36 20.82 0 6 13 488.63 19.93 0 6 -13 498.01 21.42 0 6 14 474.82 18.52 0 6 14 505.07 19.99 0 6 15 422.58 16.30 0 7 0 3.08 2.67 0 7 1 135.94 10.69 0 7 -1 153.01 11.91 0 7 -1 127.43 11.69 0 7 1 141.60 11.65 0 7 -2 220.58 15.24 0 7 2 192.64 12.49 0 7 2 203.45 13.81 0 7 -2 176.48 13.99 0 7 -2 166.63 12.75 0 7 -3 6.29 3.24 0 7 -3 5.28 3.80 0 7 3 8.00 3.20 0 7 -3 8.38 3.57 0 7 3 4.54 5.00 0 7 4 27.31 4.86 0 7 -4 21.49 5.18 0 7 -4 34.93 6.51 0 7 4 28.95 6.08 0 7 4 19.92 5.89 0 7 -4 28.17 5.68 0 7 -5 33.44 6.21 0 7 -5 38.18 6.77 0 7 -5 27.45 5.74 0 7 5 34.71 5.71 0 7 6 118.60 11.16 0 7 6 107.57 9.18 0 7 -6 102.95 10.85 0 7 -6 97.94 9.63 0 7 -7 301.55 16.86 0 7 -7 326.43 19.59 0 7 -7 314.66 19.84 0 7 7 303.04 16.13 0 7 -8 208.43 14.50 0 7 8 201.39 12.44 0 7 -8 191.29 12.79 0 7 -8 196.72 15.27 0 7 8 196.88 12.46 0 7 -9 64.44 7.08 0 7 9 59.34 7.08 0 7 -9 54.20 7.12 0 7 -9 65.40 8.33 0 7 9 66.41 6.80 0 7 9 61.32 6.39 0 7 10 19.80 3.50 0 7 10 14.45 3.73 0 7 -10 16.54 4.78 0 7 -10 18.53 3.47 0 7 -10 23.69 4.89 0 7 11 57.21 5.44 0 7 -11 67.34 7.37 0 7 11 50.19 5.55 0 7 12 163.02 9.01 0 7 12 160.29 9.14 0 7 -13 212.13 10.02 0 7 13 194.98 8.99 0 7 13 186.85 8.81 0 8 0 442.87 20.48 0 8 1 261.80 14.83 0 8 -1 274.83 15.32 0 8 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37.13 -2 4 -8 1016.60 39.82 2 4 8 992.03 36.70 -2 4 -8 964.16 35.73 2 4 8 861.84 40.39 2 4 8 964.02 36.21 2 4 8 934.91 35.64 2 4 9 885.72 33.96 2 4 9 918.45 33.94 2 4 9 717.66 37.37 -2 4 -9 806.21 32.51 -2 4 -9 856.01 33.18 2 4 9 804.97 32.39 2 4 9 961.37 33.30 -2 4 -10 1485.78 50.59 -2 4 -10 1309.39 49.25 2 4 10 1549.17 49.62 2 4 10 1512.20 50.87 2 4 10 1391.25 56.60 2 4 10 1573.93 51.40 2 4 10 1385.40 49.55 -2 4 -11 1891.46 59.85 2 4 11 1877.88 59.43 -2 4 -11 1621.81 58.65 2 4 11 1814.63 65.74 2 4 11 1816.27 59.62 2 4 11 1698.91 58.88 -2 4 -12 761.37 31.30 2 4 12 803.51 31.10 2 4 12 788.81 31.44 2 4 12 754.68 35.02 2 4 12 760.50 31.06 2 4 13 475.94 21.18 2 4 13 465.67 21.82 -2 4 -13 467.27 22.10 2 4 13 465.13 21.40 -2 4 -14 503.63 22.59 2 4 14 510.40 21.86 2 4 14 514.21 22.66 -2 4 -15 450.75 19.89 -2 4 -15 448.52 19.31 2 4 15 449.96 19.85 2 4 16 632.64 23.02 -2 4 -16 586.87 21.81 -2 4 -16 626.53 23.38 2 4 16 622.61 23.61 -2 4 -17 553.59 20.24 2 4 17 554.34 20.39 -2 5 17 7.31 1.70 -2 5 17 6.68 1.58 2 5 -16 3.55 4.78 -2 5 16 3.95 1.61 2 5 -15 29.71 6.62 -2 5 15 34.16 4.37 2 5 -14 95.58 10.28 -2 5 13 130.68 9.36 2 5 -13 113.39 11.62 -2 5 12 73.59 7.20 2 5 -12 105.02 10.25 2 5 -11 68.42 8.75 -2 5 11 65.82 6.35 -2 5 11 50.83 6.07 -2 5 10 98.75 8.14 -2 5 10 92.03 8.25 2 5 -10 117.88 12.34 -2 5 10 104.45 8.17 2 5 -10 90.39 11.84 2 5 -9 108.44 12.56 2 5 -9 110.80 12.35 -2 5 9 108.66 8.86 -2 5 8 183.76 11.30 2 5 -8 172.36 14.57 2 5 -7 257.37 16.68 2 5 -7 211.18 17.83 2 5 -6 156.79 14.65 2 5 -6 158.35 12.91 2 5 -6 134.76 12.82 -2 5 5 297.05 15.88 2 5 -5 245.18 17.18 2 5 -5 268.83 16.05 -2 5 5 314.74 14.21 2 5 -5 263.07 18.52 2 5 -4 158.33 11.43 2 5 -4 147.21 12.13 -2 5 4 165.97 11.40 2 5 -4 160.31 13.55 -2 5 4 168.57 9.84 -2 5 4 152.39 10.03 2 5 -3 163.43 12.46 -2 5 3 182.20 12.45 2 5 -3 184.71 11.54 2 5 -3 222.16 15.42 -2 5 3 199.80 10.97 -2 5 3 181.76 10.83 2 5 -3 200.58 13.87 2 5 -2 237.21 13.55 2 5 -2 228.95 16.44 2 5 -2 258.63 15.51 2 5 -2 225.44 14.27 -2 5 2 249.01 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9.56 2 5 7 95.79 8.46 2 5 7 78.62 8.08 2 5 8 5.59 2.55 2 5 8 9.03 4.78 -2 5 -8 7.48 2.58 2 5 8 5.00 2.47 2 5 8 6.02 2.55 2 5 9 33.44 4.95 2 5 9 27.11 4.73 2 5 9 27.37 5.66 -2 5 -9 27.81 4.66 2 5 9 30.62 6.53 2 5 10 21.91 5.60 2 5 10 24.29 4.49 2 5 10 26.63 6.03 -2 5 -10 19.20 4.01 -2 5 -11 22.68 4.32 2 5 11 33.60 5.73 2 5 11 30.99 5.02 -2 5 -11 37.57 5.97 2 5 11 29.44 6.00 2 5 12 53.52 6.94 2 5 12 56.23 6.48 2 5 12 60.91 6.57 -2 5 -12 57.27 6.40 -2 5 -12 59.39 7.06 -2 5 -13 13.13 3.03 2 5 13 14.29 3.94 -2 5 -13 13.37 3.27 2 5 13 11.60 2.75 2 5 13 10.97 2.96 2 5 14 3.75 1.77 2 5 14 3.81 2.36 -2 5 -14 4.14 1.99 2 5 15 18.07 3.08 -2 5 -15 19.73 3.08 2 5 16 28.84 3.00 2 5 16 26.41 3.17 -2 6 16 418.42 14.93 2 6 -15 495.46 18.42 -2 6 15 513.07 18.53 -2 6 15 503.39 17.95 2 6 -14 474.16 19.96 -2 6 14 471.76 18.72 -2 6 14 501.09 18.91 2 6 -13 580.44 24.42 -2 6 13 527.00 21.68 -2 6 13 586.48 22.46 2 6 -12 802.55 32.41 -2 6 12 813.84 30.33 -2 6 11 805.86 29.16 -2 6 11 718.55 29.27 2 6 -11 751.36 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531.30 21.83 2 7 -5 513.43 28.45 2 7 -4 259.41 19.98 2 7 -4 299.20 20.75 -2 7 4 317.48 16.43 -2 7 4 316.75 15.86 2 7 -3 74.47 10.17 -2 7 3 78.44 7.37 2 7 -2 58.04 8.54 2 7 -2 78.75 11.34 2 7 -2 55.90 8.61 -2 7 2 58.43 6.54 2 7 -1 101.68 10.06 -2 7 1 113.58 8.46 2 7 -1 90.37 10.41 -2 7 1 106.91 9.11 2 7 -1 105.25 13.00 2 7 0 286.72 24.15 2 7 0 310.12 20.15 -2 7 0 392.74 18.35 -2 7 0 364.68 18.64 2 7 0 355.94 21.48 2 7 1 260.47 17.72 2 7 1 254.26 18.38 -2 7 -1 271.86 17.93 -2 7 -1 263.09 15.76 2 7 1 221.40 20.31 -2 7 -2 134.59 10.92 2 7 2 129.51 14.39 -2 7 -2 164.30 11.52 2 7 2 149.79 14.70 2 7 2 140.48 12.90 -2 7 -2 143.53 12.54 -2 7 -3 17.69 3.80 -2 7 -3 15.76 4.16 2 7 3 14.93 9.39 2 7 3 14.46 4.68 2 7 4 18.87 5.11 2 7 4 8.46 3.51 2 7 4 6.69 8.58 -2 7 -4 8.99 2.98 -2 7 -5 38.38 5.99 2 7 5 34.38 8.77 2 7 5 35.62 8.71 2 7 5 39.68 6.81 -2 7 -5 36.57 5.74 2 7 6 72.97 9.52 2 7 6 69.79 10.62 -2 7 -6 71.35 8.13 -2 7 -6 72.36 8.20 2 7 6 77.68 9.20 -2 7 -7 89.40 9.02 2 7 7 80.69 8.95 2 7 7 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22.37 4 1 -1 753.23 23.05 4 1 0 748.70 23.35 4 1 0 706.28 23.80 4 1 1 666.38 21.10 4 1 1 628.83 21.98 4 1 2 724.50 23.35 4 1 2 753.13 25.02 4 1 3 299.35 11.47 4 1 3 258.00 13.14 4 1 3 272.82 12.38 4 1 4 417.78 17.58 4 1 4 420.38 18.44 4 1 4 446.20 18.70 4 1 4 440.24 18.08 4 1 5 397.76 17.33 4 1 5 415.33 18.32 4 1 5 397.61 17.74 -4 1 -5 432.71 17.59 4 1 5 397.14 16.48 4 1 6 266.76 13.99 4 1 6 238.43 13.46 -4 1 -6 282.67 13.99 4 1 6 264.07 13.86 4 1 6 257.21 13.08 4 1 7 405.79 18.57 -4 1 -7 439.59 19.49 4 1 7 379.50 19.39 4 1 7 409.22 19.55 4 1 7 378.45 17.97 4 1 8 124.27 10.61 4 1 8 141.60 10.20 -4 1 -8 145.74 10.75 4 1 8 120.90 9.43 4 1 8 148.33 10.19 4 1 9 46.90 6.66 4 1 9 48.87 6.06 -4 1 -9 52.30 6.65 4 1 9 50.91 6.08 4 1 9 56.44 6.50 4 1 10 121.23 11.21 4 1 10 124.96 10.00 -4 1 -10 124.35 10.67 4 1 10 120.31 9.91 4 1 10 123.27 10.26 4 1 11 51.18 6.45 4 1 11 41.48 6.56 4 1 11 41.55 5.93 -4 1 -11 40.83 6.21 4 1 11 44.10 6.15 4 1 12 54.34 6.67 4 1 12 48.93 7.16 4 1 12 65.03 7.67 -4 1 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48.27 4 2 -12 1671.84 51.94 4 2 -11 505.50 24.04 4 2 -11 491.81 25.22 4 2 -11 632.41 26.33 4 2 -11 484.17 23.67 -4 2 11 632.37 24.02 4 2 -11 691.90 27.07 4 2 -10 457.42 21.81 4 2 -10 456.93 22.42 4 2 -10 578.07 23.98 4 2 -10 436.07 21.65 -4 2 10 540.71 21.16 4 2 -9 758.94 30.17 4 2 -9 752.59 30.76 4 2 -8 1617.17 53.87 4 2 -8 1657.73 55.39 4 2 -8 1610.62 54.08 4 2 -7 3009.11 86.49 4 2 -7 2674.02 85.17 -4 2 7 2923.95 80.32 4 2 -7 2532.12 82.69 -4 2 7 3071.04 83.61 4 2 -6 1601.08 53.19 -4 2 6 1569.53 48.38 4 2 -6 1519.06 50.27 4 2 -5 837.39 29.13 4 2 -5 816.03 29.79 4 2 -5 905.01 33.14 4 2 -5 884.00 30.20 4 2 -4 635.80 22.92 4 2 -4 635.43 23.49 4 2 -4 660.13 23.58 4 2 -4 724.55 27.17 -4 2 4 737.91 24.57 4 2 -3 1285.64 40.66 -4 2 3 1500.26 42.82 4 2 -2 2320.96 66.04 4 2 -1 1991.68 57.39 -4 2 0 1377.86 42.11 4 2 0 1318.29 40.32 -4 2 -1 637.81 23.30 4 2 1 659.55 24.24 4 2 1 642.49 22.41 -4 2 -2 458.96 18.95 4 2 2 495.89 20.03 4 2 2 506.79 21.38 4 2 2 499.72 18.85 4 2 3 1111.59 37.72 4 2 3 1161.21 39.56 4 2 3 1126.90 38.12 4 2 3 1205.20 37.10 -4 2 -4 2199.33 68.70 4 2 4 2434.47 69.77 4 2 4 2230.76 68.50 4 2 4 2309.56 71.81 4 2 4 2407.60 71.02 4 2 5 1686.73 55.61 4 2 5 1844.90 57.71 -4 2 -5 1793.45 55.23 4 2 5 1669.45 53.49 4 2 5 1866.66 57.12 4 2 6 155.85 10.99 4 2 6 151.49 10.51 4 2 6 156.78 11.43 -4 2 -6 182.39 11.06 4 2 6 179.78 11.76 4 2 6 157.24 9.99 4 2 7 152.90 11.02 4 2 7 145.89 11.53 4 2 7 141.42 10.30 -4 2 -7 157.92 10.88 4 2 7 140.76 9.91 4 2 8 202.85 12.88 4 2 8 190.47 12.61 4 2 8 178.69 14.00 4 2 8 188.08 12.29 -4 2 -8 204.90 13.44 4 2 8 174.52 11.80 4 2 9 764.69 30.29 -4 2 -9 800.01 32.22 4 2 9 745.08 30.15 4 2 10 1109.35 46.76 -4 2 -10 1175.19 43.74 4 2 10 1230.66 42.63 4 2 10 1191.05 42.08 4 2 11 543.36 29.58 4 2 11 573.03 25.62 -4 2 -11 622.47 27.69 4 2 11 563.99 25.56 4 2 12 27.56 4.78 4 2 12 28.13 5.85 -4 2 -12 29.69 5.27 4 2 12 23.76 4.56 4 2 12 41.26 5.86 4 2 13 17.11 3.87 4 2 13 11.64 3.80 4 2 13 18.06 3.94 -4 2 -13 14.97 3.67 4 2 13 22.73 4.32 4 2 14 171.66 11.72 4 2 14 188.53 12.55 -4 2 -14 185.35 12.39 4 2 14 184.33 12.08 4 2 15 531.29 23.06 -4 2 -15 507.50 22.91 4 2 16 534.62 21.47 4 2 16 527.35 21.29 -4 2 -16 500.98 20.60 -4 2 -17 184.28 9.39 4 2 17 223.72 10.70 -4 3 19 82.70 5.16 4 3 -18 42.42 5.19 -4 3 18 53.28 4.85 4 3 -17 26.42 6.46 -4 3 17 29.36 3.48 -4 3 17 31.04 4.22 4 3 -16 84.62 9.83 -4 3 16 105.33 7.50 -4 3 16 101.15 8.52 4 3 -15 117.90 12.08 4 3 -15 107.91 9.34 -4 3 15 131.80 8.99 4 3 -14 143.58 12.82 4 3 -14 131.78 10.84 4 3 -13 80.02 10.91 4 3 -13 71.48 8.99 -4 3 13 100.14 8.24 4 3 -12 77.26 10.17 4 3 -12 63.30 8.60 -4 3 12 81.41 7.64 4 3 -11 20.65 6.94 -4 3 11 28.39 4.44 4 3 -10 56.27 8.63 -4 3 10 87.49 7.52 4 3 -9 168.87 12.14 4 3 -9 146.58 11.73 4 3 -8 91.89 8.78 4 3 -8 70.80 7.93 4 3 -7 32.98 5.29 -4 3 7 34.18 3.74 4 3 -7 28.30 5.12 -4 3 7 39.31 4.64 -4 3 6 9.25 2.31 4 3 -6 9.77 3.17 -4 3 6 7.51 1.82 4 3 -5 15.87 4.01 4 3 -5 13.60 3.52 -4 3 5 15.91 2.62 -4 3 5 14.51 2.73 4 3 -4 65.33 6.49 4 3 -4 69.17 7.01 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67.49 7.60 4 3 9 71.80 8.32 -4 3 -9 65.76 7.97 4 3 9 67.62 8.45 4 3 9 61.08 7.20 4 3 10 64.07 9.98 4 3 10 81.10 8.31 -4 3 -10 83.51 8.96 4 3 10 84.11 8.36 4 3 11 62.75 9.55 4 3 11 66.06 7.40 -4 3 -11 73.10 8.38 4 3 11 71.38 8.13 4 3 11 65.53 7.44 4 3 12 44.43 7.51 4 3 12 35.87 5.36 -4 3 -12 38.48 5.88 4 3 12 29.58 4.95 4 3 13 3.61 2.14 -4 3 -13 2.98 2.16 4 3 14 9.47 2.88 4 3 14 8.85 2.79 -4 3 -14 10.21 2.81 -4 3 -15 4.02 1.61 4 3 15 3.45 1.89 -4 3 -15 5.02 2.06 4 3 15 4.67 2.04 -4 3 -16 19.99 2.72 4 3 16 23.28 3.44 -4 4 18 452.78 16.48 4 4 -17 342.88 15.38 -4 4 17 384.61 14.55 4 4 -16 283.03 15.68 -4 4 16 313.83 13.83 4 4 -15 324.50 18.23 -4 4 15 340.32 15.74 4 4 -14 763.55 33.11 -4 4 14 901.55 31.61 -4 4 13 1565.54 47.44 4 4 -13 1205.26 43.58 4 4 -12 1116.67 41.70 -4 4 12 1445.19 45.28 4 4 -11 563.17 27.63 4 4 -11 479.47 22.77 4 4 -10 632.18 29.14 -4 4 10 701.41 26.82 4 4 -9 774.88 32.34 4 4 -9 681.28 28.64 4 4 -8 1808.06 58.44 -4 4 8 1932.54 53.58 -4 4 7 2638.12 77.05 4 4 -7 2641.28 82.34 -4 4 7 2777.57 79.76 -4 4 6 1581.43 51.71 4 4 -6 1585.99 55.59 4 4 -6 1712.76 56.92 -4 4 6 1750.03 53.55 4 4 -5 844.75 33.66 4 4 -5 846.08 33.17 -4 4 5 834.82 30.06 4 4 -4 741.77 29.39 4 4 -4 730.15 29.39 -4 4 4 693.97 26.68 4 4 -3 1587.65 52.11 4 4 -3 1587.04 51.05 -4 4 3 1510.59 49.98 4 4 -2 2642.13 75.11 4 4 -2 2188.66 72.72 -4 4 2 2342.70 72.89 -4 4 2 2466.40 72.44 4 4 -1 2551.30 74.79 -4 4 1 2433.48 72.56 4 4 0 1466.87 45.79 4 4 0 1512.03 49.27 4 4 0 1362.25 48.10 -4 4 0 1475.25 47.07 4 4 1 785.61 26.86 4 4 1 770.72 30.04 4 4 1 715.96 29.30 4 4 1 695.40 28.88 -4 4 -1 767.38 28.00 4 4 2 849.53 31.88 4 4 2 762.84 31.08 4 4 2 741.14 30.32 -4 4 -2 794.43 29.28 4 4 3 1365.07 46.50 4 4 3 1252.42 45.34 -4 4 -3 1287.99 43.67 4 4 4 2274.05 69.01 4 4 4 2260.12 69.88 4 4 4 1976.96 67.40 -4 4 -4 1982.08 65.46 -4 4 -5 1685.70 57.38 4 4 5 1873.35 60.37 4 4 5 1896.07 61.95 4 4 5 1715.50 59.42 -4 4 -6 601.87 25.64 4 4 6 651.83 27.67 4 4 6 614.93 27.44 4 4 7 472.18 22.56 4 4 7 450.11 22.81 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229.44 16.35 -4 5 -4 275.17 17.77 -4 5 -4 215.54 13.56 4 5 5 242.58 16.77 4 5 5 277.87 19.46 4 5 5 238.78 16.77 -4 5 -5 265.39 17.94 -4 5 -5 224.31 13.93 4 5 6 156.33 14.00 4 5 6 149.89 13.36 -4 5 -6 182.84 14.24 -4 5 -6 155.42 11.48 4 5 7 47.58 9.73 4 5 7 50.86 9.02 -4 5 -7 57.82 7.72 -4 5 -7 56.58 6.82 4 5 8 42.63 12.25 4 5 8 42.77 9.18 4 5 8 47.80 8.71 -4 5 -8 45.74 6.15 4 5 9 72.45 9.89 4 5 9 82.44 12.53 4 5 9 83.41 10.46 -4 5 -9 78.40 7.97 4 5 10 105.15 10.55 4 5 10 115.59 12.28 4 5 10 112.34 10.83 -4 5 -10 117.79 9.35 4 5 11 95.73 9.99 -4 5 -11 108.11 8.36 4 5 12 41.05 6.60 4 5 12 37.46 6.05 -4 5 -12 42.18 4.58 4 5 13 0.72 3.07 -4 5 -13 1.55 1.58 4 5 14 5.21 2.31 4 5 14 5.59 2.41 -4 5 -14 6.36 1.86 4 5 15 7.58 1.81 -4 5 -15 5.44 1.35 4 6 -15 119.52 8.47 4 6 -15 132.20 8.44 -4 6 15 108.20 6.02 4 6 -14 158.65 11.52 4 6 -14 172.64 11.65 -4 6 14 145.83 8.13 -4 6 14 166.52 8.83 4 6 -13 277.27 17.09 4 6 -13 315.28 17.36 4 6 -12 286.48 18.23 4 6 -11 320.37 21.20 4 6 -10 418.57 23.69 -4 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-2.01 7.30 9 0 -4 1.71 6.40 9 0 -3 5.13 5.28 9 0 -3 3.99 8.34 9 0 -3 1.71 5.40 9 0 -2 9.10 5.96 9 0 -2 7.41 9.12 9 0 -2 7.57 5.47 9 0 -1 2.68 4.74 9 0 -1 9.66 10.86 9 0 -1 1.56 4.61 9 0 0 12.73 5.10 9 0 1 39.20 12.55 9 0 1 29.09 5.98 9 0 2 93.70 15.30 9 0 2 82.80 9.17 9 0 3 75.19 13.05 9 0 3 57.23 7.82 9 0 4 16.42 4.33 9 0 4 16.58 4.67 9 0 5 53.53 7.51 9 0 5 51.48 6.89 9 0 6 51.11 7.32 9 0 6 54.85 8.23 9 0 6 51.48 6.48 9 0 7 105.66 10.18 9 0 7 112.39 8.99 9 0 7 109.33 8.57 9 0 8 154.87 11.52 9 0 8 152.36 9.16 9 0 9 102.55 8.21 9 0 10 30.35 3.68 9 1 -13 165.18 9.20 9 1 -12 94.49 8.09 9 1 -12 90.47 8.59 9 1 -11 240.98 14.19 9 1 -11 256.63 15.61 9 1 -10 752.50 30.57 9 1 -10 720.88 30.52 9 1 -9 1068.78 40.02 9 1 -9 988.91 39.48 9 1 -8 710.30 31.29 9 1 -8 628.84 29.74 9 1 -7 260.37 18.68 9 1 -7 239.53 17.88 9 1 -6 190.65 12.67 9 1 -6 197.47 15.90 9 1 -5 580.99 32.10 9 1 -5 409.55 20.94 9 1 -4 1554.63 60.30 9 1 -4 1050.93 41.94 9 1 -3 1536.00 53.86 9 1 -3 1534.65 65.43 9 1 -2 608.30 27.75 9 1 -2 615.73 29.32 9 1 -1 224.28 15.80 9 1 -1 210.57 14.98 9 1 0 260.76 17.15 9 1 0 232.65 15.55 9 1 1 705.83 31.69 9 1 1 673.71 29.89 9 1 2 1138.63 45.89 9 1 2 1158.30 44.16 9 1 3 1068.35 44.36 9 1 3 1072.41 42.63 9 1 4 349.83 21.81 9 1 4 372.39 20.60 9 1 5 73.85 9.46 9 1 5 87.39 11.90 9 1 5 72.43 8.39 9 1 6 216.21 16.82 9 1 6 270.73 17.31 9 1 6 228.34 14.82 9 1 7 604.16 30.22 9 1 7 640.66 26.95 9 1 8 927.10 36.14 9 1 8 855.07 31.53 9 1 9 534.07 21.72 9 1 9 449.52 18.35 9 2 -12 63.43 7.35 9 2 -12 73.13 8.72 9 2 -12 71.14 6.73 9 2 -11 53.02 7.47 9 2 -11 64.33 10.27 9 2 -11 61.67 8.88 9 2 -10 24.23 6.48 9 2 -10 32.21 10.17 9 2 -10 33.38 9.63 9 2 -9 38.71 7.37 9 2 -9 52.57 11.20 9 2 -9 53.70 11.37 9 2 -8 88.71 10.27 9 2 -8 95.56 12.73 9 2 -8 92.78 13.71 9 2 -7 40.57 7.84 9 2 -7 31.83 9.40 9 2 -7 45.77 11.82 9 2 -6 45.20 8.47 9 2 -6 35.48 7.17 9 2 -6 39.95 11.94 9 2 -5 48.84 8.98 9 2 -5 40.05 8.28 9 2 -5 47.85 11.68 9 2 -4 44.16 9.63 9 2 -4 46.95 10.79 9 2 -3 54.16 10.75 9 2 -3 52.09 10.21 9 2 -2 39.42 6.34 9 2 -2 43.83 11.63 9 2 -2 42.98 9.23 9 2 -1 22.72 5.01 9 2 -1 25.13 12.66 9 2 -1 21.73 7.08 9 2 0 32.02 5.87 9 2 0 33.52 13.34 9 2 0 30.00 7.26 9 2 1 56.52 7.92 9 2 1 75.83 16.65 -9 2 -1 73.63 6.89 9 2 2 86.03 9.96 -9 2 -2 91.88 7.89 9 2 3 51.76 8.09 9 2 3 70.68 14.81 -9 2 -3 64.44 6.65 9 2 4 18.84 5.26 9 2 4 14.09 11.40 9 2 4 16.10 5.31 -9 2 -4 26.32 4.26 9 2 5 22.57 5.73 9 2 5 29.82 10.49 9 2 5 21.43 5.48 -9 2 -5 24.39 4.11 9 2 6 39.87 7.35 9 2 6 54.44 10.05 9 2 6 46.55 7.21 -9 2 -6 56.41 5.96 9 2 7 67.48 8.34 9 2 7 61.20 8.41 9 2 7 63.66 7.55 -9 2 -7 55.37 5.59 9 2 8 52.12 6.07 9 2 8 56.92 6.45 -9 2 -8 50.52 4.73 9 2 9 34.38 4.36 9 3 -11 97.76 9.29 9 3 -11 120.70 9.10 9 3 -10 408.27 19.88 9 3 -10 490.90 21.61 9 3 -9 468.50 22.82 9 3 -9 499.85 24.56 9 3 -9 542.35 24.16 9 3 -8 348.88 20.28 9 3 -8 372.23 21.65 9 3 -8 412.93 22.32 9 3 -7 148.51 14.57 9 3 -7 158.36 15.35 9 3 -6 138.71 13.44 9 3 -6 150.63 15.65 9 3 -5 238.20 16.25 9 3 -5 251.65 18.92 9 3 -4 553.70 25.46 9 3 -4 589.03 29.01 9 3 -3 634.01 29.14 9 3 -3 660.58 31.90 -9 3 3 739.18 26.37 9 3 -2 276.95 19.48 9 3 -2 256.58 18.74 -9 3 2 305.86 14.56 9 3 -1 204.94 17.82 9 3 -1 185.22 15.52 -9 3 1 211.20 11.70 9 3 0 229.43 20.52 9 3 0 183.29 15.48 -9 3 0 230.54 12.41 9 3 1 367.60 21.39 9 3 1 368.16 22.09 -9 3 -1 405.89 18.09 9 3 2 727.20 33.52 9 3 2 757.78 37.05 9 3 2 685.33 32.95 -9 3 -2 798.83 28.92 9 3 3 671.36 32.06 -9 3 -3 720.42 27.03 9 3 4 396.43 23.52 -9 3 -4 372.16 17.34 9 3 5 236.17 17.22 -9 3 -5 221.39 12.37 9 3 6 239.81 17.24 -9 3 -6 251.13 12.92 9 3 7 709.43 25.92 9 3 7 657.15 28.97 -9 3 -7 628.88 23.43 9 4 -5 8.40 7.34 9 4 -4 22.59 8.36 9 4 -3 61.30 11.27 9 4 -3 55.47 10.12 -9 4 3 63.64 5.43 9 4 -2 74.93 13.03 9 4 -2 64.41 10.50 -9 4 2 70.68 5.88 9 4 -1 82.77 15.35 9 4 -1 69.28 10.66 -9 4 1 77.95 6.32 9 4 0 66.44 15.89 9 4 0 43.59 9.33 -9 4 0 55.42 5.35 -9 4 -1 12.37 2.66 9 4 1 14.94 16.46 9 4 1 9.51 7.30 9 4 2 23.42 16.41 9 4 2 20.05 8.24 -9 4 -2 17.43 3.15 9 4 3 60.22 16.96 9 4 3 64.79 11.07 -9 4 -3 58.31 5.62 9 4 4 85.41 15.20 9 4 4 84.66 12.08 -9 4 -4 77.11 6.30 9 4 5 51.69 9.67 -9 4 -5 52.22 4.85 9 4 6 47.06 8.51 9 5 -1 603.32 28.51 -9 5 1 389.97 16.35 9 5 0 557.55 31.00 -9 5 0 312.66 14.00 9 5 1 412.12 31.06 -9 5 -1 213.05 10.64 9 5 2 543.06 34.68 -9 5 -2 259.84 12.01 10 -3 -6 35.23 4.26 10 -3 -5 44.64 5.14 10 -3 -4 118.69 9.08 10 -3 -3 241.14 14.36 10 -3 -2 250.50 15.17 10 -3 -1 136.04 10.85 10 -3 0 119.46 9.49 10 -2 -8 384.99 17.13 10 -2 -7 272.53 14.50 10 -2 -7 261.14 12.84 10 -2 -6 271.94 15.28 10 -2 -6 258.16 13.73 10 -2 -5 372.73 19.12 10 -2 -5 361.99 17.00 10 -2 -4 812.34 32.34 10 -2 -4 621.36 23.96 10 -2 -3 646.09 31.25 10 -2 -2 346.46 21.71 10 -2 -1 256.10 18.24 10 -2 0 153.47 9.51 10 -2 1 401.42 17.61 10 -2 2 573.24 22.52 10 -2 3 350.14 15.64 10 -2 4 123.98 7.84 10 -1 -10 10.04 2.35 10 -1 -9 15.33 3.17 10 -1 -9 8.61 3.78 10 -1 -9 12.51 4.17 10 -1 -8 10.16 3.07 10 -1 -8 8.69 4.36 10 -1 -8 9.22 4.85 10 -1 -7 4.97 2.58 10 -1 -7 3.14 4.12 10 -1 -7 7.11 5.65 10 -1 -6 4.85 2.74 10 -1 -6 1.18 3.87 10 -1 -6 4.54 6.13 10 -1 -5 2.01 2.64 10 -1 -5 3.56 6.12 10 -1 -4 6.52 4.13 10 -1 -4 4.76 6.63 10 -1 -3 22.86 6.70 10 -1 -3 22.27 7.39 10 -1 -2 15.04 5.99 10 -1 -2 13.17 6.95 10 -1 -2 12.89 7.14 10 -1 -1 8.18 2.55 10 -1 -1 16.64 6.81 10 -1 0 1.75 1.57 10 -1 0 3.88 7.07 10 -1 0 2.64 5.99 10 -1 1 0.96 1.45 10 -1 1 1.57 6.58 10 -1 1 1.04 5.30 10 -1 2 2.92 1.98 10 -1 2 3.06 5.63 10 -1 2 6.61 5.02 10 -1 3 9.96 2.76 10 -1 3 10.18 5.13 10 -1 4 5.59 2.20 10 -1 5 1.57 1.38 10 -1 6 0.69 1.05 10 0 -10 634.52 23.44 10 0 -10 589.81 22.41 10 0 -9 723.73 27.05 10 0 -9 676.40 25.79 10 0 -8 307.30 15.87 10 0 -8 274.67 15.66 10 0 -7 67.00 8.26 10 0 -7 62.57 7.95 10 0 -7 52.05 8.46 10 0 -6 86.14 10.27 10 0 -6 65.34 7.90 10 0 -6 57.21 8.82 10 0 -5 637.00 32.39 10 0 -5 419.36 21.34 10 0 -4 1034.24 37.58 10 0 -4 950.37 37.67 10 0 -3 757.12 30.43 10 0 -3 640.58 28.21 10 0 -2 356.62 20.55 10 0 -2 286.41 17.10 10 0 -1 156.73 15.67 10 0 -1 116.91 11.13 10 0 0 244.29 15.81 10 0 1 968.19 40.98 10 0 1 891.79 35.29 10 0 2 1524.53 53.52 10 0 2 1307.69 47.75 10 0 3 877.94 34.71 10 0 3 747.64 30.66 10 0 4 252.40 15.54 10 0 4 270.63 14.81 10 0 5 248.99 14.62 10 0 5 253.90 13.42 10 0 6 384.03 17.89 10 1 -10 14.08 5.00 10 1 -9 7.36 4.23 10 1 -9 10.93 6.97 10 1 -8 5.13 4.26 10 1 -8 4.62 7.52 10 1 -7 2.92 4.95 10 1 -7 -1.50 7.62 10 1 -6 2.05 4.68 10 1 -5 1.09 4.25 10 1 -4 4.29 5.78 10 1 -3 19.89 7.84 10 1 -3 18.12 7.58 10 1 -2 6.54 8.50 10 1 -2 6.84 6.73 10 1 -1 6.35 3.20 10 1 -1 7.37 10.15 10 1 -1 3.49 6.66 10 1 0 0.76 1.89 10 1 0 -3.07 10.92 10 1 0 2.89 6.59 10 1 1 2.16 2.19 10 1 1 2.94 5.59 10 1 2 1.43 2.23 10 1 2 -5.49 10.13 10 1 2 3.30 5.65 10 1 3 5.65 2.88 10 1 3 8.49 8.29 10 1 3 3.55 5.27 10 1 4 2.86 2.53 10 1 4 5.68 6.42 10 1 4 4.35 4.91 10 1 5 1.09 1.96 10 1 5 1.63 4.47 10 1 5 1.17 4.05 10 2 -9 735.98 29.52 10 2 -8 366.22 20.99 10 2 -8 378.50 20.60 10 2 -7 166.84 14.84 10 2 -7 176.86 15.04 10 2 -6 156.46 14.16 10 2 -6 164.07 14.98 10 2 -5 332.29 19.66 10 2 -5 334.56 20.15 10 2 -4 705.84 27.53 10 2 -4 698.85 30.81 10 2 -3 544.40 24.42 10 2 -3 495.65 25.18 10 2 -2 229.23 17.10 10 2 -2 175.05 15.28 10 2 -1 135.78 15.96 10 2 -1 97.70 11.72 10 2 0 148.20 17.56 10 2 1 630.95 33.13 10 2 2 618.86 30.20 10 2 3 369.25 22.27 10 2 3 381.94 21.72 10 2 4 124.64 12.41 10 2 4 88.47 10.53 10 2 5 63.76 7.92 10 3 -5 59.45 10.69 10 3 -5 55.66 10.55 10 3 -4 126.28 13.11 10 3 -4 115.63 13.62 10 3 -3 214.99 14.53 10 3 -3 203.46 16.49 10 3 -3 204.98 16.62 10 3 -2 243.01 17.22 10 3 -2 201.73 16.40 10 3 -1 169.27 17.75 10 3 -1 97.80 12.86 10 3 0 179.08 19.63 10 3 0 112.10 13.50 10 3 1 162.37 21.16 10 3 1 120.71 14.04 10 3 2 251.73 22.28 10 3 2 164.71 15.78 10 3 3 226.46 17.59 0 0 0 0.00 0.00 TITL HY in P2(1) REM P2(1) (#4 in standard setting) CELL 1.54184 8.855611 7.736109 16.981634 90.0000 96.0311 90.0000 ZERR 5.00 0.000087 0.000081 0.000165 0.0000 0.0009 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H N O UNIT 55.00 50.00 5.00 5.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 69641 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 11.401 _oxdiff_exptl_absorpt_empirical_full_min 0.567