data_b _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; Br4 Pb, 2(C4 H10 N) ; _chemical_formula_sum 'C8 H20 Br4 N2 Pb' _chemical_formula_weight 671.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pb' 'Pb' -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_H-M_alt 'P n m a' _space_group_name_Hall '-P 2ac 2n' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 8.4804(2) _cell_length_b 24.4406(6) _cell_length_c 7.9107(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1639.62(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 5438 _cell_measurement_theta_min 3.617 _cell_measurement_theta_max 73.521 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 2.719 _exptl_crystal_F_000 1216 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.015 _exptl_absorpt_coefficient_mu 31.246 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_T_min 0.23821 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _oxdiff_exptl_absorpt_empirical_full_min 0.564 _oxdiff_exptl_absorpt_empirical_full_max 2.709 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RCD3): Kappa single' _diffrn_detector 'CCD plate' _diffrn_source ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5438 _diffrn_reflns_av_unetI/netI 0.0180 _diffrn_reflns_av_R_equivalents 0.0286 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.617 _diffrn_reflns_theta_max 73.521 _diffrn_reflns_theta_full 69.000 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 1669 _reflns_number_gt 1659 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_structure_solution 'SHELXS-2014 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2005)' _computing_publication_material 'publCIF (Westrip, 2009)' _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+6.8973P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.00067(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1669 _refine_ls_number_parameters 74 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0863 _refine_ls_wR_factor_gt 0.0861 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_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_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 Pb Pb 0.5000 0.5000 0.0000 0.01308(16) Uani 1 2 d S . P . . Br1 Br 0.29761(5) 0.47551(2) 0.30453(6) 0.01853(18) Uani 1 1 d . . . . . Br2 Br 0.46438(6) 0.38267(2) -0.09048(6) 0.02187(18) Uani 1 1 d . . . . . C1 C 0.5829(7) 0.35239(19) 0.3942(6) 0.0225(10) Uani 1 1 d . . . . . H1A H 0.6895 0.3469 0.3533 0.027 Uiso 1 1 calc R U . . . H1B H 0.5151 0.3583 0.2972 0.027 Uiso 1 1 calc R U . . . C2 C 0.5820(9) 0.2500 0.3954(9) 0.0189(13) Uani 1 2 d S T P . . H2A H 0.5382 0.2500 0.2821 0.023 Uiso 1 2 calc R U P . . H2B H 0.6961 0.2500 0.3858 0.023 Uiso 1 2 calc R U P . . C3 C 0.3491(6) 0.3013(2) 0.5147(6) 0.0202(11) Uani 1 1 d . . . . . H3A H 0.3185 0.3333 0.5794 0.024 Uiso 1 1 calc R U . . . H3B H 0.2970 0.3031 0.4057 0.024 Uiso 1 1 calc R U . . . C4 C 0.2963(8) 0.2500 0.6074(10) 0.0237(15) Uani 1 2 d S T P . . H4A H 0.3402 0.2500 0.7206 0.028 Uiso 1 2 calc R U P . . H4B H 0.1823 0.2500 0.6171 0.028 Uiso 1 2 calc R U P . . C5 C 0.5286(8) 0.3015(3) 0.4888(6) 0.0163(11) Uani 1 1 d . . . . . H5A H 0.5787 0.3016 0.6005 0.020 Uiso 1 1 calc R U . . . N1 N 0.5784(6) 0.40140(18) 0.5057(5) 0.0212(10) Uani 1 1 d . . . . . H0A H 0.6105 0.4306 0.4479 0.025 Uiso 1 1 calc R U . . . H0B H 0.4802 0.4068 0.5419 0.025 Uiso 1 1 calc R U . . . H0C H 0.6417 0.3962 0.5939 0.025 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb 0.0083(2) 0.0203(2) 0.0106(2) -0.00067(8) -0.00055(7) -0.00036(8) Br1 0.0133(3) 0.0260(3) 0.0163(3) -0.00199(17) 0.00646(17) 0.00048(17) Br2 0.0207(3) 0.0260(3) 0.0189(3) -0.00385(19) 0.00181(19) 0.0033(2) C1 0.032(3) 0.018(2) 0.018(2) -0.0023(18) 0.001(2) -0.002(2) C2 0.018(3) 0.016(3) 0.023(3) 0.000 0.003(3) 0.000 C3 0.013(3) 0.020(2) 0.027(3) -0.0020(18) 0.0013(18) 0.003(2) C4 0.015(3) 0.028(4) 0.029(4) 0.000 0.007(3) 0.000 C5 0.015(2) 0.021(3) 0.013(3) -0.0013(16) -0.0015(16) 0.002(2) N1 0.025(2) 0.018(2) 0.020(2) 0.0011(14) 0.0010(15) -0.0031(19) _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 Pb Br2 2.9710(5) 5_665 ? Pb Br2 2.9710(5) . ? Pb Br1 3.0179(5) 5_665 ? Pb Br1 3.0179(5) . ? Pb Br1 3.0198(4) 2_564 ? Pb Br1 3.0198(4) 6_656 ? Br1 Pb 3.0198(4) 2_565 ? C1 N1 1.488(6) . ? C1 C5 1.522(8) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C5 1.529(7) 7_565 ? C2 C5 1.529(7) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.520(6) . ? C3 C5 1.536(8) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C3 1.520(6) 7_565 ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9800 . ? N1 H0A 0.8900 . ? N1 H0B 0.8900 . ? N1 H0C 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 Br2 Pb Br2 180.0 5_665 . ? Br2 Pb Br1 86.737(14) 5_665 5_665 ? Br2 Pb Br1 93.263(14) . 5_665 ? Br2 Pb Br1 93.264(14) 5_665 . ? Br2 Pb Br1 86.736(14) . . ? Br1 Pb Br1 180.0 5_665 . ? Br2 Pb Br1 90.978(14) 5_665 2_564 ? Br2 Pb Br1 89.022(14) . 2_564 ? Br1 Pb Br1 91.563(5) 5_665 2_564 ? Br1 Pb Br1 88.437(5) . 2_564 ? Br2 Pb Br1 89.022(14) 5_665 6_656 ? Br2 Pb Br1 90.978(14) . 6_656 ? Br1 Pb Br1 88.437(5) 5_665 6_656 ? Br1 Pb Br1 91.563(5) . 6_656 ? Br1 Pb Br1 180.000(18) 2_564 6_656 ? Pb Br1 Pb 147.648(18) . 2_565 ? N1 C1 C5 111.0(4) . . ? N1 C1 H1A 109.4 . . ? C5 C1 H1A 109.4 . . ? N1 C1 H1B 109.4 . . ? C5 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? C5 C2 C5 110.9(6) 7_565 . ? C5 C2 H2A 109.5 7_565 . ? C5 C2 H2A 109.5 . . ? C5 C2 H2B 109.5 7_565 . ? C5 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C4 C3 C5 111.0(5) . . ? C4 C3 H3A 109.4 . . ? C5 C3 H3A 109.4 . . ? C4 C3 H3B 109.4 . . ? C5 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C3 C4 C3 111.2(6) 7_565 . ? C3 C4 H4A 109.4 7_565 . ? C3 C4 H4A 109.4 . . ? C3 C4 H4B 109.4 7_565 . ? C3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C1 C5 C2 110.2(4) . . ? C1 C5 C3 111.6(5) . . ? C2 C5 C3 110.8(5) . . ? C1 C5 H5A 108.0 . . ? C2 C5 H5A 108.0 . . ? C3 C5 H5A 108.0 . . ? C1 N1 H0A 109.5 . . ? C1 N1 H0B 109.5 . . ? H0A N1 H0B 109.5 . . ? C1 N1 H0C 109.5 . . ? H0A N1 H0C 109.5 . . ? H0B N1 H0C 109.5 . . ? _refine_diff_density_max 2.371 _refine_diff_density_min -1.100 _refine_diff_density_rms 0.217 _shelx_res_file ; b.res created by SHELXL-2014/7 TITL 1_a.res in Pnma CELL 1.54184 8.4804 24.4406 7.9107 90.000 90.000 90.000 ZERR 4.000 0.0002 0.0006 0.0002 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, 1/2-Z SFAC C H N BR PB UNIT 32 80 8 16 4 L.S. 10 BOND $H LIST 6 FMAP 2 ACTA 50 PLAN 20 WGHT 0.055700 6.897300 EXTI 0.000674 FVAR 0.21615 PB 5 0.500000 0.500000 0.000000 10.50000 0.00833 0.02026 = 0.01065 -0.00067 -0.00055 -0.00036 BR1 4 0.297611 0.475513 0.304530 11.00000 0.01331 0.02602 = 0.01625 -0.00199 0.00646 0.00048 BR2 4 0.464377 0.382669 -0.090475 11.00000 0.02067 0.02600 = 0.01894 -0.00385 0.00181 0.00326 C1 1 0.582864 0.352385 0.394217 11.00000 0.03197 0.01762 = 0.01805 -0.00235 0.00107 -0.00155 AFIX 23 H1A 2 0.689535 0.346897 0.353337 11.00000 -1.20000 H1B 2 0.515082 0.358350 0.297182 11.00000 -1.20000 AFIX 0 C2 1 0.582040 0.250000 0.395354 10.50000 0.01825 0.01597 = 0.02259 0.00000 0.00338 0.00000 AFIX 23 H2A 2 0.538199 0.249999 0.282100 10.50000 -1.20000 H2B 2 0.696071 0.250000 0.385763 10.50000 -1.20000 AFIX 0 C3 1 0.349066 0.301306 0.514744 11.00000 0.01293 0.02035 = 0.02746 -0.00201 0.00132 0.00303 AFIX 23 H3A 2 0.318477 0.333320 0.579375 11.00000 -1.20000 H3B 2 0.296974 0.303142 0.405727 11.00000 -1.20000 AFIX 0 C4 1 0.296269 0.250000 0.607367 10.50000 0.01492 0.02767 = 0.02854 0.00000 0.00741 0.00000 AFIX 23 H4A 2 0.340183 0.250000 0.720589 10.50000 -1.20000 H4B 2 0.182250 0.250000 0.617131 10.50000 -1.20000 AFIX 0 C5 1 0.528621 0.301515 0.488843 11.00000 0.01518 0.02101 = 0.01270 -0.00134 -0.00151 0.00188 AFIX 13 H5A 2 0.578741 0.301629 0.600468 11.00000 -1.20000 AFIX 0 N1 3 0.578372 0.401399 0.505677 11.00000 0.02515 0.01791 = 0.02043 0.00114 0.00098 -0.00308 AFIX 33 H0A 2 0.610473 0.430593 0.447904 11.00000 -1.20000 H0B 2 0.480223 0.406762 0.541904 11.00000 -1.20000 H0C 2 0.641733 0.396159 0.593892 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1_a.res in Pnma REM R1 = 0.0299 for 1659 Fo > 4sig(Fo) and 0.0302 for all 1669 data REM 74 parameters refined using 0 restraints END WGHT 0.0475 6.9192 REM Highest difference peak 2.371, deepest hole -1.100, 1-sigma level 0.217 Q1 1 0.5019 0.5374 -0.0007 11.00000 0.05 2.37 Q2 1 0.3013 0.4392 0.3060 11.00000 0.05 1.22 Q3 1 0.4708 0.4202 -0.0796 11.00000 0.05 1.19 Q4 1 0.5039 0.4819 0.1048 11.00000 0.05 1.02 Q5 1 0.2924 0.5134 0.2983 11.00000 0.05 1.00 Q6 1 0.3351 0.4998 -0.0010 11.00000 0.05 0.85 Q7 1 0.4608 0.3473 -0.0947 11.00000 0.05 0.84 Q8 1 -0.0057 0.2500 0.4790 10.50000 0.05 0.76 Q9 1 0.4826 0.3904 0.0008 11.00000 0.05 0.73 Q10 1 -0.0098 0.2900 0.4863 11.00000 0.05 0.72 Q11 1 0.4470 0.3698 -0.2019 11.00000 0.05 0.71 Q12 1 0.4482 0.2500 0.0543 10.50000 0.05 0.66 Q13 1 0.2848 0.4897 0.4119 11.00000 0.05 0.65 Q14 1 0.2983 0.3209 0.3047 11.00000 0.05 0.65 Q15 1 0.4529 0.3600 -0.0106 11.00000 0.05 0.62 Q16 1 0.5491 0.4103 0.2265 11.00000 0.05 0.60 Q17 1 0.4417 0.3060 0.5052 11.00000 0.05 0.59 Q18 1 0.4548 0.4027 -0.1996 11.00000 0.05 0.55 Q19 1 0.1909 0.2500 0.5735 10.50000 0.05 0.55 Q20 1 0.2994 0.4962 0.2027 11.00000 0.05 0.54 ; _shelx_res_checksum 1855 _shelx_hkl_file ; 0 -2 0 3444.36 11.14 0 2 0 3434.10 11.35 0 -3 0 0.63 0.15 0 3 0 0.24 0.14 0 4 0 2245.53 8.68 0 5 0 1.60 0.26 0 6 0 4063.24 15.27 0 7 0 2.01 0.32 0 8 0 8509.07 29.81 0 9 0 0.91 0.31 0 10 0 5492.68 22.20 0 11 0 0.32 0.25 0 12 0 103.02 2.35 0 13 0 1.41 0.36 0 -14 0 23.65 1.43 0 14 0 25.44 1.32 0 -15 0 0.34 0.37 0 15 0 0.50 0.30 0 -16 0 1519.17 13.64 0 -17 0 1.50 0.65 0 -18 0 494.74 8.24 0 -19 0 0.29 0.48 0 -20 0 96.80 3.97 0 -21 0 0.86 0.70 0 -22 0 217.00 6.06 0 -23 0 3.90 0.98 0 -24 0 290.80 7.04 0 25 0 0.35 0.72 0 26 0 689.44 10.80 0 27 0 0.41 0.76 0 28 0 173.88 5.08 0 29 0 0.68 0.59 -1 0 0 1.00 0.22 1 1 0 2.14 0.34 -1 -1 0 4.49 0.35 1 2 0 1.39 0.25 -1 -2 0 1.54 0.27 1 3 0 2.72 0.28 -1 -3 0 23.45 0.69 -1 -4 0 0.74 0.20 1 4 0 1.08 0.25 -1 -5 0 2.48 0.27 1 5 0 1.19 0.24 -1 -6 0 0.61 0.21 1 6 0 1.89 0.29 -1 -7 0 1.18 0.25 1 7 0 2.26 0.32 1 8 0 4.04 0.41 -1 8 0 2.75 0.46 1 9 0 1.80 0.32 -1 -9 0 0.34 0.24 -1 10 0 0.91 0.36 1 10 0 2.15 0.36 -1 11 0 5.01 0.58 1 11 0 5.12 0.52 1 12 0 0.70 0.29 -1 12 0 0.57 0.32 -1 13 0 1.22 0.39 1 13 0 0.40 0.27 -1 -14 0 1.72 0.47 1 14 0 0.94 0.33 -1 14 0 0.85 0.38 1 -14 0 1.01 0.42 -1 15 0 0.44 0.34 1 -15 0 1.11 0.46 -1 -15 0 1.54 0.58 1 -16 0 2.12 0.65 -1 -16 0 1.88 0.57 1 -17 0 1.91 0.70 -1 -17 0 1.04 0.56 1 -17 0 0.52 0.50 -1 -18 0 1.80 0.72 1 -18 0 0.94 0.59 -1 -19 0 2.06 0.79 1 -19 0 0.83 0.61 1 -19 0 1.82 0.71 1 -20 0 1.43 0.66 -1 -20 0 1.92 0.75 1 -20 0 1.45 0.65 -1 -21 0 2.93 0.91 1 -21 0 0.70 0.61 -1 22 0 0.66 0.64 1 -22 0 0.41 0.61 -1 -22 0 0.66 0.70 -1 23 0 1.00 0.72 -1 -23 0 0.23 0.64 -1 -24 0 0.91 0.72 -1 24 0 2.40 0.91 -1 -25 0 2.12 0.82 -1 25 0 0.80 0.79 -1 26 0 0.92 0.78 1 27 0 1.88 0.90 -1 27 0 2.36 0.87 1 28 0 0.98 0.75 -1 28 0 0.47 0.61 1 29 0 1.81 0.71 -2 0 0 5139.47 20.72 -2 1 0 128.62 2.17 -2 -1 0 127.01 2.20 2 1 0 132.53 2.25 -2 -2 0 599.67 5.03 2 2 0 635.04 5.43 -2 -3 0 296.63 3.59 2 3 0 340.64 3.91 2 4 0 809.35 6.11 -2 -4 0 721.47 5.81 2 5 0 136.17 2.34 -2 -5 0 134.92 2.31 2 6 0 453.70 4.31 -2 -6 0 463.16 4.26 2 7 0 217.53 2.94 -2 -7 0 200.91 2.75 2 8 0 4615.89 19.38 -2 -8 0 4686.49 19.11 -2 -9 0 592.61 5.30 2 9 0 603.60 5.37 -2 10 0 4534.77 21.72 2 10 0 4551.99 19.69 -2 11 0 1594.03 11.73 -2 -11 0 1578.33 9.92 2 -12 0 740.12 8.20 -2 12 0 718.47 8.01 -2 13 0 113.85 3.29 2 -13 0 111.05 3.20 2 -13 0 108.36 3.25 2 -14 0 1555.34 13.15 -2 -14 0 1537.89 13.04 2 -14 0 1563.44 13.41 -2 -15 0 13.66 1.25 2 -15 0 13.49 1.29 -2 15 0 16.85 1.43 2 -15 0 13.58 1.29 2 -16 0 4663.62 27.15 2 -16 0 4741.58 27.41 -2 16 0 4731.00 27.25 -2 17 0 120.22 3.93 2 -17 0 127.15 4.09 2 -17 0 129.32 4.04 -2 -17 0 133.57 4.20 -2 18 0 4455.71 27.41 2 -18 0 4420.35 27.32 -2 -19 0 282.62 6.53 2 -19 0 278.23 6.24 2 -20 0 1851.38 17.55 -2 -20 0 1803.42 17.98 -2 -21 0 3.78 0.99 -2 21 0 2.25 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8.99 0.57 -1 1 -3 10.75 0.68 -1 -1 3 9.73 0.82 -1 1 3 10.76 0.85 -1 -1 -3 10.95 0.66 1 1 3 8.60 0.47 -1 -2 -3 3577.79 13.61 1 -2 -3 3571.84 20.02 1 2 3 3859.84 13.62 -1 -2 -3 3686.85 15.73 -1 2 -3 3777.05 16.35 -1 -2 3 3899.26 18.38 1 2 -3 3808.39 18.31 -1 2 -3 3763.10 14.55 1 -2 3 3703.57 16.06 1 2 3 3755.12 12.18 1 2 -3 3716.99 12.32 1 3 -3 362.33 2.50 -1 3 -3 353.55 4.12 -1 3 3 376.24 4.78 -1 -3 3 372.58 4.98 1 3 -3 362.10 4.74 1 -3 3 351.04 3.90 -1 3 3 346.30 3.32 1 4 -3 4630.00 18.28 1 4 3 4167.53 15.01 1 4 -3 4192.55 19.94 1 4 -3 4083.03 14.89 -1 4 -3 4191.31 18.67 -1 -4 3 4346.87 20.61 -1 4 3 4373.49 19.76 1 -4 3 4102.28 18.32 1 4 3 3789.25 19.35 1 5 3 713.41 4.44 1 5 3 675.94 6.25 1 5 -3 695.16 4.46 1 5 -3 693.64 6.88 1 5 -3 754.44 5.99 -1 5 3 734.58 6.84 -1 -5 3 738.60 7.39 -1 5 -3 685.26 6.38 1 -5 3 711.27 6.49 1 6 -3 3571.40 14.10 1 6 3 3340.72 13.72 -1 6 3 3379.84 17.05 1 6 -3 3375.27 18.08 -1 6 -3 3440.83 17.03 -1 -6 3 3601.24 19.07 1 6 -3 3444.34 15.81 1 -6 3 3454.28 17.25 -1 7 3 589.55 6.31 -1 -7 3 567.72 7.01 1 7 -3 538.26 6.26 1 7 3 620.96 4.87 1 7 -3 595.08 4.90 -1 7 -3 575.28 6.20 1 7 3 564.81 6.40 -1 8 3 2477.33 14.62 1 8 -3 2499.46 15.71 -1 8 -3 2735.24 15.65 1 8 3 2692.42 12.49 1 8 -3 2678.63 12.57 1 9 3 807.09 6.29 1 9 -3 811.19 6.44 -1 9 -3 798.54 8.13 1 -10 3 839.22 8.74 1 10 3 832.21 6.90 1 10 -3 856.24 7.03 1 -10 3 834.60 9.46 -1 10 -3 850.42 8.74 1 10 -3 848.33 9.84 1 -11 3 628.29 8.66 1 -11 3 665.86 8.11 1 11 -3 635.67 8.52 -1 11 -3 670.52 8.89 1 12 -3 2007.51 16.66 -1 12 -3 2046.31 16.76 1 -12 3 2033.88 17.03 1 -12 3 2057.33 15.58 -1 -13 3 711.53 9.45 1 -13 3 699.87 9.08 1 13 -3 687.40 9.51 -1 -13 3 660.48 10.50 1 -13 3 665.01 9.71 -1 13 -3 671.06 9.41 1 14 -3 1541.64 15.03 -1 14 -3 1444.71 14.37 -1 -14 3 1471.04 16.78 1 -14 3 1347.92 14.98 -1 -14 3 1633.89 15.11 1 -14 3 1616.58 14.62 -1 -15 3 294.30 6.84 1 -15 3 293.78 6.39 1 15 -3 279.41 6.37 -1 -15 3 301.96 6.63 -1 -15 3 282.22 7.51 1 16 -3 816.33 11.28 -1 -16 3 874.79 11.83 -1 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5.89 2 1 -3 335.53 5.81 -2 1 3 283.25 4.74 -2 -1 3 301.80 5.04 -2 -1 -3 275.07 2.89 -2 1 -3 274.38 3.16 -2 1 -3 289.32 4.28 -2 -2 3 57.02 2.23 2 2 -3 63.34 2.48 -2 2 -3 56.25 2.08 2 2 -3 57.26 2.19 -2 2 3 66.66 1.87 -2 2 3 53.27 2.06 -2 2 -3 52.98 1.50 -2 -2 -3 57.50 1.14 -2 3 -3 635.59 8.13 -2 3 3 531.51 5.52 2 3 -3 575.00 6.93 2 -3 3 558.62 4.31 -2 -3 3 595.87 7.45 -2 3 3 578.61 7.00 -2 3 -3 551.09 5.34 2 -3 -3 612.88 4.82 2 -4 -3 58.00 1.43 2 -4 3 54.33 1.29 -2 4 3 61.41 2.20 2 4 -3 55.86 2.08 -2 -4 3 59.80 2.28 -2 4 -3 54.99 1.72 2 5 -3 905.66 8.73 -2 -5 3 901.99 9.45 2 -5 3 938.30 6.29 2 -5 -3 977.52 6.74 -2 5 -3 906.95 7.75 -2 5 3 997.72 9.46 2 6 3 15.61 1.34 2 6 -3 15.72 1.10 2 -6 -3 17.41 0.92 2 -6 3 15.10 0.81 -2 6 3 17.60 1.23 -2 6 -3 14.95 1.00 2 7 3 1706.97 14.24 2 7 -3 1805.33 12.30 -2 7 -3 1815.28 12.37 2 -7 -3 1947.44 11.20 2 -7 3 1858.36 10.48 -2 7 3 1890.93 13.62 -2 -8 3 399.02 6.70 2 8 3 394.15 6.49 2 8 -3 412.63 6.84 2 8 -3 399.12 6.01 -2 8 3 414.64 6.16 -2 8 -3 402.52 5.64 2 8 -3 413.28 5.65 -2 9 -3 52.43 2.40 2 9 3 97.70 2.31 -2 9 3 60.71 2.55 2 9 -3 54.40 2.55 2 9 -3 60.17 2.24 2 9 3 57.62 2.64 2 -9 3 52.20 2.19 -2 9 -3 92.39 2.82 2 9 -3 57.25 2.32 -2 10 -3 2.18 0.56 -2 10 3 3.40 0.69 2 10 -3 2.82 0.76 2 10 -3 4.53 0.67 2 -10 3 2.82 0.59 2 -10 3 1.89 0.56 2 10 3 2.62 0.70 2 11 -3 267.28 5.89 2 -11 3 281.82 5.39 2 -11 3 266.50 5.44 2 12 -3 134.66 4.26 2 -12 3 127.32 3.87 2 -12 3 132.35 3.86 -2 12 -3 132.15 4.09 2 13 -3 301.80 6.60 2 -13 3 285.95 6.05 2 -13 3 328.73 6.31 -2 13 -3 262.51 6.03 2 -14 3 102.23 3.69 2 -14 3 100.16 3.70 2 14 -3 104.32 3.98 -2 14 -3 98.03 3.77 -2 -15 -3 966.97 11.10 -2 -15 3 1075.23 13.00 2 -15 3 1044.00 12.57 2 15 -3 1029.56 12.68 -2 -15 3 911.17 13.77 2 -15 3 1080.29 12.43 -2 15 -3 971.67 12.55 -2 -16 3 12.85 1.59 -2 -16 -3 13.43 1.43 2 -16 3 10.84 1.39 -2 -16 3 10.85 1.67 2 -16 3 11.55 1.48 2 16 -3 10.91 1.43 -2 16 -3 15.22 1.69 -2 17 -3 63.98 3.37 2 17 -3 73.19 3.55 -2 -17 3 73.39 3.95 -2 -17 3 71.30 3.59 2 -17 3 74.87 3.54 -2 -17 3 66.36 3.88 2 -17 3 70.28 3.49 -2 18 -3 2.78 0.97 -2 -18 3 1.85 0.98 2 -18 3 3.35 1.01 2 18 -3 2.27 0.90 -2 -18 3 2.31 1.05 2 -18 3 2.53 0.99 -2 -18 3 1.71 0.82 -2 -18 -3 1.99 0.77 -2 19 -3 309.53 7.64 -2 -19 3 326.47 8.50 2 -19 3 361.71 8.14 -2 -19 3 335.07 7.91 -2 -19 3 340.34 8.61 -2 -19 -3 336.77 7.24 2 -19 3 351.18 8.35 -2 20 -3 65.71 3.49 -2 -20 3 71.75 4.08 2 -20 3 74.92 3.66 -2 -20 3 66.41 3.55 -2 -20 -3 68.00 3.28 -2 -20 3 73.92 4.08 -2 21 -3 6.03 1.22 -2 -21 3 5.92 1.23 -2 -21 -3 5.50 1.06 -2 -21 3 8.14 1.46 -2 -21 3 8.92 1.64 2 -21 3 7.64 1.42 2 -21 3 8.76 1.47 -2 22 -3 158.01 5.48 2 -22 3 176.54 5.62 -2 -22 3 159.91 5.99 -2 -22 3 199.40 6.25 -2 -22 3 168.66 5.52 -2 -22 -3 175.09 5.30 2 -22 3 183.44 5.83 -2 23 -3 120.47 4.75 -2 -23 3 114.14 5.05 2 -24 3 1.08 0.87 -2 24 -3 0.77 0.93 -2 -24 3 2.47 1.08 -2 -25 3 3.63 1.09 2 -25 3 5.56 1.21 -2 -26 3 7.09 1.24 2 -26 3 10.87 1.41 2 26 -3 10.62 1.32 2 -27 3 278.30 5.96 2 27 -3 298.70 5.95 2 28 -3 6.78 0.92 3 0 -3 444.56 7.70 -3 0 -3 365.90 3.80 3 1 -3 22.84 1.65 -3 1 -3 20.60 1.54 -3 1 -3 18.62 0.90 3 2 -3 624.51 8.52 -3 2 -3 602.63 5.85 3 3 -3 40.32 2.27 -3 3 -3 42.51 2.32 -3 3 3 34.86 1.64 -3 3 -3 37.77 1.48 -3 4 -3 944.95 11.19 3 4 -3 931.54 10.83 -3 4 -3 931.98 8.02 3 -5 -3 134.43 3.01 3 5 -3 135.21 4.11 3 -5 3 144.14 2.78 -3 5 -3 135.49 3.08 3 -6 -3 1068.62 12.28 -3 6 -3 1054.58 11.31 -3 -6 3 1030.53 11.67 3 -6 -3 1087.97 9.05 3 -6 3 1181.89 8.68 3 6 -3 1173.03 11.45 3 6 -3 1055.54 12.04 -3 6 -3 1147.43 9.91 3 -7 -3 253.34 5.93 -3 7 -3 257.27 5.58 -3 -7 3 240.39 5.67 3 7 -3 263.13 5.29 -3 7 -3 273.10 4.82 3 -8 -3 1074.66 12.83 -3 8 -3 1061.72 11.97 -3 -8 3 1065.62 12.73 3 8 -3 1100.98 12.57 3 -8 3 1067.93 9.81 3 -9 -3 528.51 9.16 -3 9 -3 528.83 8.46 3 9 -3 536.00 8.74 3 -9 3 506.50 6.83 3 -9 3 491.70 6.64 3 -10 -3 1529.71 16.14 -3 10 -3 1549.52 15.31 3 -10 3 1537.70 12.87 3 -11 -3 216.82 6.01 -3 11 -3 217.93 5.67 3 -11 3 213.97 4.76 3 11 -3 203.88 5.57 3 -11 3 208.77 4.66 3 -12 -3 2019.83 19.62 -3 12 -3 2024.60 18.51 3 12 -3 2016.46 18.36 3 -12 3 2056.41 16.19 3 -13 -3 115.78 4.59 -3 13 -3 122.34 4.47 3 13 -3 115.66 4.37 3 -13 3 109.99 3.69 3 -13 3 116.20 3.80 -3 14 -3 2254.19 20.81 3 -14 3 2350.51 18.87 -3 -14 3 2368.46 21.60 3 -14 3 2240.62 18.44 3 14 -3 2366.78 20.94 -3 15 -3 61.64 3.37 3 15 -3 56.24 3.15 -3 -15 3 60.06 3.41 3 -15 3 57.38 2.85 3 -15 3 56.66 2.88 -3 16 -3 1925.26 19.83 3 -16 3 1975.33 18.20 3 -16 3 1919.55 18.21 -3 17 -3 68.51 3.70 -3 -17 3 65.77 3.45 -3 -17 -3 75.68 3.51 3 17 -3 72.08 3.60 3 -17 3 72.20 3.40 3 -17 3 72.04 3.47 -3 -18 3 1844.21 19.48 -3 -18 -3 1786.68 18.51 3 -18 3 1828.11 17.95 3 18 -3 1836.95 18.80 -3 19 -3 20.14 2.14 -3 -19 3 21.07 2.30 -3 -19 3 19.87 2.05 -3 -19 -3 20.58 1.97 3 19 -3 22.67 2.15 -3 -19 3 26.23 2.21 -3 20 -3 1617.05 18.17 -3 -20 3 1421.30 18.62 -3 -20 -3 1708.85 17.89 -3 -20 3 1574.85 17.60 -3 -20 3 1881.41 18.00 3 -20 3 1644.06 17.67 3 -21 3 1.82 0.96 -3 21 -3 0.84 0.92 -3 -21 3 0.57 0.73 -3 -21 -3 0.40 0.63 -3 -22 3 1370.88 15.13 -3 -22 -3 1385.00 14.98 -3 -23 3 41.07 2.51 -3 -23 3 36.47 2.80 -3 -23 -3 39.18 2.47 3 -23 3 45.04 2.85 -3 -24 3 937.71 13.28 3 -24 3 1093.37 13.53 -3 -25 3 39.52 2.50 3 -25 3 50.77 2.81 -3 -26 3 740.56 9.60 3 -26 3 799.97 10.45 -3 27 -3 19.74 1.51 -3 -27 3 18.60 1.28 3 27 -3 25.08 1.59 3 -27 3 23.46 1.71 4 0 -3 166.90 4.75 -4 0 -3 139.10 4.87 4 1 -3 300.57 6.40 4 -1 -3 292.20 6.23 -4 -1 -3 306.08 7.12 -4 1 -3 281.51 7.01 4 2 -3 228.51 5.64 -4 2 -3 206.21 5.98 -4 -2 -3 223.10 5.95 4 -2 -3 217.36 5.28 4 3 -3 392.43 7.57 -4 -3 -3 449.31 8.39 4 4 -3 1509.13 15.30 -4 -4 -3 1600.70 16.25 4 -5 -3 27.11 2.28 -4 -5 3 23.72 1.92 -4 5 -3 27.65 2.13 4 5 -3 30.81 2.21 -4 -5 -3 24.24 2.05 4 -6 -3 208.43 6.02 -4 6 -3 211.22 5.68 -4 6 -3 215.71 4.44 4 -6 3 199.42 4.33 4 -7 -3 176.70 5.69 -4 7 -3 173.73 5.10 4 -7 3 172.79 4.23 -4 8 -3 286.92 6.69 4 -8 3 283.42 5.63 4 -9 -3 274.34 7.27 -4 9 -3 265.92 6.54 -4 -9 3 250.88 6.59 4 9 -3 263.92 6.69 4 -9 3 270.93 5.69 4 -10 -3 43.03 3.00 -4 10 -3 39.13 2.61 -4 -10 3 42.06 2.78 4 10 -3 42.00 2.76 4 -10 3 36.27 1.93 4 -10 3 40.85 2.31 -4 11 -3 361.13 7.88 4 11 -3 361.10 8.03 4 -11 3 353.38 6.25 4 -11 3 365.83 6.99 -4 12 -3 196.05 5.93 4 12 -3 200.58 6.14 4 -12 3 196.50 5.33 4 -13 -3 19.96 2.22 -4 13 -3 19.73 2.02 4 13 -3 20.53 2.08 4 -13 3 22.94 1.92 4 -14 -3 15.10 1.96 -4 14 -3 16.95 1.94 4 14 -3 11.37 1.66 4 -14 3 18.93 1.80 4 -15 -3 114.98 5.07 -4 15 -3 107.66 4.61 4 15 -3 109.12 4.62 4 -15 3 108.40 4.18 4 -16 -3 417.91 9.59 -4 16 -3 385.81 8.73 4 16 -3 391.94 8.78 4 -16 3 404.04 8.01 4 -17 3 2.78 0.96 4 -17 -3 4.43 1.23 -4 17 -3 4.21 1.23 4 17 -3 3.97 1.24 -4 18 -3 338.32 8.17 -4 -18 3 358.75 7.96 -4 -18 -3 341.94 7.89 4 18 -3 344.93 8.03 4 -18 3 340.67 7.63 -4 19 -3 135.01 5.08 -4 -19 3 129.76 5.34 -4 -19 3 145.95 5.18 -4 -19 -3 137.24 5.18 4 19 -3 135.45 5.04 -4 20 -3 2.44 1.07 -4 -20 3 3.83 1.20 -4 -20 3 2.33 0.89 -4 -20 -3 2.83 0.96 -4 -21 3 10.40 1.64 -4 -21 3 12.63 1.50 -4 -21 -3 8.89 1.33 -4 -22 3 9.08 1.46 -4 -22 3 10.82 1.28 -4 -22 -3 8.38 1.22 4 -22 3 8.98 1.39 -4 -23 3 113.57 4.22 -4 -23 3 107.53 3.50 4 -23 3 115.56 4.25 -4 -24 3 117.55 4.03 4 -24 3 110.48 3.99 -4 -25 3 41.26 2.09 4 -25 3 45.86 2.51 4 -26 3 242.08 5.25 5 0 -3 4965.85 31.56 -5 0 -3 4957.97 32.98 -5 -1 3 9.58 1.12 -5 -1 -3 10.76 1.33 5 1 -3 13.24 1.68 5 -1 -3 11.67 1.54 -5 1 -3 10.80 1.63 -5 -1 -3 12.04 1.62 -5 -2 3 5480.60 30.17 5 2 -3 4677.71 31.33 5 -2 -3 4757.99 30.71 -5 2 -3 4891.42 33.48 -5 -2 -3 4984.44 32.51 5 3 -3 15.39 1.82 -5 -3 3 11.42 1.25 -5 -3 -3 8.04 1.24 -5 3 -3 12.98 1.80 -5 -3 -3 13.48 1.73 5 4 -3 3807.87 27.95 -5 4 -3 3801.34 29.85 -5 -5 3 6.72 1.22 5 5 -3 6.85 1.41 -5 -5 3 7.42 1.12 -5 -5 -3 5.61 1.09 -5 -5 -3 8.40 1.42 5 6 -3 2682.73 23.24 5 -6 3 2531.26 18.90 5 -7 -3 43.81 3.27 -5 -7 3 41.91 2.74 5 7 -3 38.22 2.79 5 -7 3 37.35 2.19 5 -8 -3 2280.27 23.76 5 -8 3 2144.17 17.99 5 -9 -3 43.97 3.22 5 -9 3 39.85 2.40 5 -10 -3 1377.51 17.99 5 10 -3 1386.44 17.33 5 -10 3 1374.15 14.49 5 -11 -3 12.49 1.95 -5 11 -3 10.12 1.67 -5 -11 3 10.66 1.66 5 -11 3 11.71 1.43 5 -12 -3 973.09 15.50 -5 12 -3 1027.97 14.96 5 12 -3 1004.05 14.57 5 -12 3 952.69 12.42 5 -13 3 2.66 0.92 5 -13 -3 1.46 1.09 -5 13 -3 1.19 1.05 5 13 -3 3.95 1.29 5 -14 -3 404.30 9.72 -5 14 -3 411.55 9.44 5 14 -3 436.18 9.48 5 -14 3 405.47 8.24 5 -15 -3 8.37 1.60 -5 15 -3 7.03 1.49 5 15 -3 7.81 1.55 5 -15 3 7.45 1.30 5 -16 -3 229.15 7.06 -5 16 -3 208.32 6.75 5 16 -3 216.43 6.64 5 -16 3 223.90 6.24 5 -17 -3 4.11 1.23 -5 17 -3 4.03 1.28 5 17 -3 4.69 1.30 5 -17 3 4.75 1.18 5 -18 -3 197.63 6.40 -5 18 -3 194.75 6.36 5 18 -3 186.87 5.92 5 -18 3 196.59 5.76 -5 -19 3 37.35 2.68 -5 -19 3 36.46 2.38 5 19 -3 36.52 2.60 5 -19 3 31.91 2.41 5 20 -3 147.96 4.88 -5 -20 3 142.81 4.42 -5 -20 3 141.99 4.80 5 -20 3 129.55 4.58 5 -21 3 2.66 0.97 -5 -21 3 1.55 0.77 -5 -21 3 1.43 0.65 -5 -21 -3 1.67 0.71 -5 -22 3 193.46 4.92 -5 -22 3 172.73 4.13 -5 -23 3 1.60 0.57 -5 -23 3 1.73 0.48 5 -24 3 148.73 4.21 -5 -24 3 134.22 3.17 5 -25 3 0.71 0.55 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4 60.25 2.59 2 11 -4 60.04 3.02 2 -11 4 57.02 2.74 -2 11 -4 57.62 3.32 2 -12 4 2650.25 19.33 2 12 -4 2602.34 21.40 -2 13 -4 0.88 0.68 2 -13 4 4.15 0.88 2 13 -4 2.54 0.97 2 -13 4 2.08 0.84 -2 14 -4 1879.07 17.86 2 -14 4 2018.38 17.54 2 14 -4 2056.65 19.40 2 -14 4 1939.37 18.67 -2 15 -4 90.66 3.84 2 -15 4 97.99 3.85 2 15 -4 96.18 4.22 2 -15 4 104.47 4.18 -2 16 -4 673.52 10.96 -2 -16 4 790.58 12.69 2 16 -4 751.86 11.75 -2 -16 4 675.64 12.87 2 -16 4 738.35 11.54 2 -16 4 680.36 10.93 -2 17 -4 22.36 2.09 -2 -17 4 24.54 2.40 2 17 -4 22.20 2.13 2 -17 4 21.34 1.96 -2 -17 4 21.07 2.36 2 -17 4 24.36 2.22 -2 -18 4 542.08 10.80 2 -18 4 546.25 10.05 2 18 -4 535.34 9.99 -2 -18 4 548.28 11.44 2 -18 4 551.36 10.41 -2 19 -4 47.03 2.99 -2 -19 4 41.36 3.14 2 -19 4 47.90 2.96 2 19 -4 52.13 3.15 -2 -19 4 56.10 3.69 2 -19 4 50.91 3.37 -2 20 -4 1447.02 16.40 2 -20 4 1487.58 16.62 -2 21 -4 0.98 0.79 2 -21 4 1.37 0.84 -2 -21 4 1.80 1.05 -2 22 -4 1389.56 15.57 2 -22 4 1362.36 15.54 2 -22 4 1366.65 15.97 -2 23 -4 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236.04 6.52 -6 6 6 1340.08 12.56 6 6 -6 1393.91 15.88 -6 7 6 470.21 6.99 6 7 -6 450.62 8.84 -6 8 6 637.97 7.83 6 8 -6 657.44 10.65 6 9 -6 18.08 1.89 6 10 -6 585.99 9.64 6 11 -6 74.82 3.42 6 11 -6 75.72 3.77 6 12 -6 742.46 10.18 6 12 -6 719.95 11.06 6 13 -6 84.77 3.53 -6 -14 6 805.20 8.37 6 14 -6 738.23 9.61 -6 -15 6 353.24 5.17 6 15 -6 351.83 6.05 -6 -16 6 466.55 5.59 6 16 -6 470.66 6.50 -7 0 6 1.91 0.64 -7 1 6 6.53 0.90 -7 -1 6 4.95 0.83 -7 2 6 49.74 2.26 -7 -2 6 50.68 2.30 -7 3 6 33.75 1.83 -7 -3 6 31.80 1.84 7 -3 -6 31.46 2.20 -7 4 6 101.87 3.04 7 4 -6 95.83 3.37 -7 5 6 141.25 3.43 7 5 -6 135.11 4.05 -7 6 6 22.81 1.39 7 6 -6 22.06 1.72 -7 7 6 183.93 3.71 7 7 -6 176.81 4.59 -7 8 6 1.82 0.43 7 8 -6 1.18 0.67 7 9 -6 144.28 3.98 7 10 -6 9.99 1.16 7 10 -6 10.53 1.35 7 11 -6 179.93 4.20 7 11 -6 179.54 4.64 7 12 -6 2.94 0.67 7 12 -6 2.89 0.68 -7 -13 6 129.63 2.67 7 13 -6 126.26 3.14 8 0 -6 451.85 6.36 -8 1 6 96.93 2.41 8 1 -6 96.33 3.09 -8 2 6 288.15 4.08 8 2 -6 303.59 5.61 -8 3 6 115.32 2.49 8 3 -6 122.46 3.62 8 4 -6 309.80 5.81 8 5 -6 22.42 1.59 8 6 -6 394.79 6.33 8 7 -6 41.64 1.98 0 0 -7 -0.24 1.18 0 1 -7 166.85 7.02 0 -1 -7 151.63 6.76 0 2 -7 4.48 1.65 0 -2 -7 0.40 1.16 0 3 -7 490.14 12.00 0 -3 -7 446.75 11.58 0 -4 -7 3.60 1.55 0 5 -7 43.26 3.68 0 -5 -7 39.55 3.56 0 6 -7 1.56 1.18 0 6 -7 0.10 1.10 0 -6 -7 0.26 1.11 0 7 -7 0.89 1.13 0 7 -7 1.55 1.29 0 -7 -7 4.09 1.45 0 8 -7 2.64 1.29 0 8 -7 0.18 1.03 0 9 -7 387.84 10.03 0 -10 7 0.62 0.89 0 10 -7 1.35 1.25 0 -11 7 992.32 14.25 0 11 -7 1005.62 15.79 0 -12 7 2.13 1.11 0 12 -7 2.49 1.24 0 -13 7 152.71 5.57 0 13 -7 153.80 5.95 0 -14 7 0.37 0.84 0 14 -7 0.31 0.83 0 -15 7 27.92 2.37 0 -16 7 0.75 0.85 0 -17 7 31.79 2.27 0 -18 7 1.04 0.72 0 -19 7 215.85 5.13 0 -20 7 0.81 0.56 0 -21 7 1.12 0.47 1 0 -7 398.08 9.43 1 0 -7 411.30 11.09 -1 0 -7 382.75 10.75 1 1 -7 1.08 1.02 1 1 -7 1.03 1.30 1 -1 -7 1.60 1.26 -1 1 -7 0.87 1.34 -1 -1 -7 1.52 1.36 1 2 -7 1500.12 18.84 1 2 -7 1540.01 21.53 1 -2 -7 1543.04 21.45 -1 -2 -7 1544.82 22.16 1 3 -7 44.51 3.32 1 3 -7 44.13 3.69 1 -3 -7 43.60 3.73 -1 -3 -7 39.17 3.63 1 -4 -7 2827.79 29.78 -1 -4 -7 2759.68 30.06 1 5 -7 162.95 6.16 1 -5 -7 180.32 7.24 -1 5 -7 166.93 7.16 -1 -5 -7 166.09 6.96 1 6 -7 1617.63 19.57 1 6 -7 1553.40 20.85 1 -6 -7 1598.39 21.34 -1 6 -7 1551.41 21.53 1 7 -7 209.01 7.68 -1 7 -7 194.12 7.68 1 8 -7 517.19 10.83 1 -8 7 508.80 9.49 1 8 -7 511.50 11.85 -1 8 -7 514.37 11.94 1 9 -7 164.35 6.11 1 -9 7 171.04 5.47 1 9 -7 156.64 6.38 -1 9 -7 149.12 6.58 1 10 -7 418.40 9.56 1 -10 7 438.39 9.08 1 10 -7 422.37 10.33 -1 10 -7 450.81 10.92 1 -11 7 123.73 4.79 1 11 -7 117.02 5.40 -1 11 -7 105.53 5.30 1 12 -7 1544.40 18.24 -1 -12 7 1586.66 18.12 1 12 -7 1560.00 19.31 -1 12 -7 1587.93 19.89 1 13 -7 202.92 6.35 -1 -13 7 185.62 6.03 1 -13 7 211.73 6.18 1 13 -7 190.70 6.38 -1 13 -7 184.12 6.22 1 14 -7 1110.22 14.53 1 -14 7 1153.84 14.33 1 -15 7 140.81 4.82 1 15 -7 140.77 5.08 1 -16 7 259.10 6.32 1 -17 7 18.69 1.74 1 -18 7 285.55 6.10 1 -19 7 1.16 0.59 -1 -19 7 2.53 0.76 1 -19 7 1.19 0.64 -1 -20 7 538.33 7.25 1 -20 7 506.71 6.81 -1 -21 7 2.36 0.54 2 0 -7 483.68 10.17 2 0 -7 455.13 11.98 2 1 -7 64.67 3.82 2 1 -7 61.75 4.45 2 -1 -7 64.08 4.53 -2 1 -7 61.25 4.44 -2 -1 -7 61.02 4.30 2 2 -7 123.95 5.29 2 2 -7 121.31 6.06 2 -2 -7 129.16 6.31 -2 2 -7 106.10 5.76 -2 -2 -7 117.17 5.92 2 3 -7 41.49 3.16 2 3 -7 38.71 3.52 2 4 -7 2.74 1.19 2 4 -7 0.33 1.20 -2 4 -7 0.69 1.41 2 5 -7 324.62 8.58 2 -5 -7 333.67 9.72 2 6 -7 11.51 1.87 2 6 -7 8.00 1.87 2 -6 -7 15.53 2.27 -2 6 -7 9.75 1.99 2 7 -7 519.01 10.79 2 -7 7 502.02 8.59 2 7 -7 484.98 11.82 -2 7 -7 480.25 11.76 2 8 -7 179.16 6.34 2 -8 7 159.37 4.82 2 8 -7 180.77 7.05 -2 8 -7 165.70 6.74 2 9 -7 135.14 5.41 2 -9 7 137.75 4.55 2 9 -7 128.89 5.78 -2 9 -7 126.32 5.77 2 10 -7 1.36 1.06 2 -10 7 0.52 0.63 2 10 -7 1.21 1.18 -2 10 -7 0.33 1.03 2 -11 7 25.53 2.01 2 11 -7 20.65 2.36 -2 -12 7 22.63 2.22 2 -12 7 23.41 1.91 2 12 -7 25.67 2.48 -2 -13 7 153.12 4.41 2 13 -7 158.18 5.46 -2 -13 7 165.34 5.42 2 -13 7 153.56 4.67 2 13 -7 155.60 5.63 -2 -14 7 67.92 2.84 2 14 -7 80.28 3.82 -2 -14 7 87.16 3.89 2 -14 7 76.87 3.27 2 14 -7 70.84 3.72 2 15 -7 360.16 7.60 -2 -15 7 359.20 7.66 2 -15 7 348.05 6.84 2 15 -7 324.80 7.37 2 -15 7 335.32 6.43 -2 -16 7 11.25 1.16 2 16 -7 9.37 1.38 -2 -16 7 13.52 1.54 2 -16 7 9.36 1.21 2 -16 7 10.93 1.23 -2 -17 7 28.16 1.68 -2 -17 7 34.58 2.17 2 -17 7 28.76 1.88 2 -17 7 31.85 1.92 -2 -18 7 9.61 0.92 2 -18 7 10.38 1.08 -2 -19 7 90.84 2.94 2 -19 7 77.97 2.56 -2 -20 7 50.30 1.92 3 0 -7 103.70 4.64 3 0 -7 109.47 5.87 3 1 -7 47.25 3.23 3 1 -7 38.49 3.58 3 -1 -7 45.57 3.80 3 2 -7 441.16 9.72 3 2 -7 472.46 12.01 3 -2 -7 475.36 12.13 3 3 -7 99.71 4.73 3 3 -7 98.88 5.47 3 -3 -7 104.06 5.62 3 4 -7 1261.06 16.98 3 -4 -7 1216.78 18.86 3 5 -7 7.47 1.64 3 -5 -7 7.40 1.70 3 6 -7 861.99 13.73 3 7 -7 14.00 1.98 3 7 -7 15.31 2.33 3 8 -7 303.85 8.00 3 8 -7 326.54 9.10 3 9 -7 227.99 6.86 3 9 -7 217.05 7.40 -3 -10 7 536.37 8.35 3 10 -7 542.03 11.37 -3 -11 7 202.94 5.08 3 11 -7 218.06 6.48 3 11 -7 209.85 6.84 -3 -12 7 1373.16 13.40 3 12 -7 1457.78 17.59 -3 -13 7 21.71 1.65 -3 -13 7 26.65 2.09 3 13 -7 23.14 2.23 -3 -14 7 1267.06 12.29 3 14 -7 1255.89 14.56 3 14 -7 1225.36 14.58 -3 -15 7 3.44 0.73 3 15 -7 1.95 0.96 -3 -15 7 1.38 0.70 3 15 -7 0.66 0.72 -3 -16 7 597.95 7.50 3 16 -7 653.30 9.34 -3 -17 7 38.68 1.78 3 17 -7 40.92 2.24 -3 -17 7 43.88 2.13 -3 -18 7 569.52 6.46 -3 -18 7 679.13 7.33 4 0 -7 3.71 1.56 4 1 -7 104.73 4.46 4 1 -7 111.61 5.72 4 -1 -7 113.47 5.70 4 2 -7 177.56 5.93 4 2 -7 173.23 7.08 4 -2 -7 186.36 7.16 4 3 -7 76.00 3.93 4 3 -7 76.69 4.68 4 -3 -7 81.38 4.73 4 4 -7 639.00 11.40 4 4 -7 611.95 12.87 4 -4 -7 621.57 12.76 4 5 -7 3.45 1.28 4 5 -7 3.15 1.49 4 -5 -7 2.33 1.14 4 6 -7 125.92 5.05 4 7 -7 14.62 1.90 4 8 -7 48.32 3.11 4 8 -7 45.89 3.46 4 9 -7 48.99 3.04 4 9 -7 44.14 3.26 4 10 -7 18.06 1.96 4 10 -7 17.06 2.10 -4 -11 7 136.84 3.85 4 11 -7 144.06 5.01 4 11 -7 145.24 5.37 -4 -12 7 12.92 1.25 4 12 -7 13.86 1.70 4 12 -7 13.38 1.74 -4 -13 7 9.02 1.01 -4 -13 7 10.30 1.17 4 13 -7 9.26 1.41 -4 -14 7 4.49 0.75 4 14 -7 6.47 1.17 -4 -14 7 5.56 0.88 4 14 -7 4.92 1.05 -4 -15 7 19.07 1.32 4 15 -7 20.22 1.68 -4 -15 7 21.78 1.43 4 15 -7 18.19 1.54 -4 -16 7 179.88 3.57 -4 -16 7 193.17 3.72 4 17 -7 3.63 0.72 5 0 -7 1499.27 19.22 5 1 -7 16.68 2.21 5 -1 -7 18.45 2.29 5 2 -7 1771.96 17.17 5 -2 -7 1786.36 20.70 5 3 -7 66.58 3.30 5 3 -7 65.37 4.06 5 -3 -7 60.09 3.68 5 4 -7 1965.43 18.65 5 4 -7 1934.34 22.31 5 -4 -7 1913.96 20.45 5 5 -7 67.56 3.40 5 5 -7 65.09 4.03 5 6 -7 1499.10 16.16 5 7 -7 153.37 5.00 5 8 -7 808.41 11.39 5 8 -7 838.02 13.19 5 9 -7 22.72 1.96 5 9 -7 25.91 2.38 5 10 -7 646.45 9.72 5 10 -7 657.97 10.82 -5 -11 7 18.07 1.28 5 11 -7 17.67 1.70 -5 -11 7 20.00 1.37 5 11 -7 17.18 1.80 -5 -12 7 813.98 8.39 5 12 -7 783.68 10.21 -5 -12 7 828.88 8.38 5 12 -7 791.27 11.03 -5 -13 7 20.90 1.26 5 13 -7 20.15 1.62 -5 -13 7 18.41 1.12 5 13 -7 20.03 1.67 -5 -14 7 411.97 5.24 5 14 -7 409.40 6.44 5 15 -7 89.43 2.83 6 0 -7 636.70 10.65 6 1 -7 26.27 2.30 6 -1 -7 19.85 1.93 6 2 -7 182.24 5.77 6 -2 -7 161.19 5.05 6 3 -7 18.94 2.05 6 -3 -7 20.08 1.80 6 4 -7 1.17 0.60 6 4 -7 0.76 0.89 6 5 -7 6.25 0.97 6 5 -7 5.33 1.23 6 6 -7 11.42 1.25 6 6 -7 10.28 1.52 6 7 -7 1.62 0.71 6 8 -7 239.58 5.13 6 8 -7 220.66 5.85 6 9 -7 59.66 2.54 6 9 -7 53.29 2.77 6 10 -7 22.13 1.55 6 10 -7 23.24 1.79 -6 -11 7 18.48 1.05 6 11 -7 20.96 1.62 6 12 -7 103.61 2.88 7 0 -7 176.82 4.11 7 1 -7 26.46 1.69 7 2 -7 266.59 5.41 7 4 -7 231.74 5.06 7 5 -7 47.35 2.28 7 6 -7 272.70 5.29 7 7 -7 130.05 3.54 0 0 -8 253.33 8.80 0 1 -8 1.58 1.40 0 -1 -8 2.41 1.46 0 2 -8 99.16 5.53 0 -2 -8 109.99 5.84 0 3 -8 0.93 1.31 0 -3 -8 1.16 1.27 0 -4 -8 331.34 9.71 0 -5 -8 0.94 1.15 0 6 -8 336.25 9.61 0 -7 8 1.11 0.82 0 7 -8 1.96 1.29 0 -8 8 376.70 7.78 0 8 -8 418.34 10.21 0 -9 8 3.05 0.99 0 9 -8 0.79 1.10 0 -10 8 855.28 11.54 0 10 -8 835.58 13.62 0 -11 8 0.97 0.77 0 11 -8 0.93 0.96 0 -12 8 1093.83 12.69 0 12 -8 1132.27 14.31 0 -13 8 0.98 0.70 0 13 -8 1.35 0.81 0 -14 8 1082.04 11.65 0 -15 8 1.94 0.65 0 -16 8 944.37 9.67 0 -17 8 0.75 0.45 1 0 -8 150.91 6.74 -1 0 -8 144.81 6.54 1 1 -8 243.46 8.47 -1 1 -8 218.65 8.15 -1 -1 -8 226.51 8.04 1 2 -8 80.73 4.88 1 -2 -8 83.83 5.01 -1 2 -8 72.24 4.80 -1 -2 -8 72.13 4.58 1 3 -8 290.95 9.07 1 -3 -8 316.77 9.58 -1 3 -8 295.28 9.24 -1 -3 -8 283.86 8.85 1 -4 8 8.67 1.17 1 4 -8 10.72 2.05 1 -4 -8 12.76 2.20 1 -5 8 78.91 3.27 -1 5 -8 66.55 4.48 1 -6 8 28.00 2.03 1 6 -8 20.28 2.58 -1 6 -8 29.54 2.98 1 -6 -8 26.28 2.72 1 -7 8 241.32 5.82 1 7 -8 250.83 7.94 -1 7 -8 248.33 7.95 1 -8 8 21.81 1.80 1 8 -8 21.01 2.36 -1 8 -8 20.06 2.38 -1 -9 8 92.09 3.89 1 -9 8 92.19 3.54 1 9 -8 101.93 4.79 -1 9 -8 92.93 4.55 -1 -10 8 23.23 1.99 1 -10 8 27.79 2.01 1 10 -8 26.16 2.49 -1 10 -8 24.72 2.34 -1 -11 8 261.11 6.28 1 -11 8 269.31 5.87 1 11 -8 266.64 7.13 -1 -12 8 37.04 2.38 1 -12 8 37.99 2.20 1 12 -8 37.98 2.71 -1 -13 8 0.74 0.67 1 -13 8 2.06 0.67 1 13 -8 0.71 0.77 -1 -14 8 19.71 1.62 1 -14 8 18.02 1.39 1 14 -8 18.92 1.63 -1 -15 8 151.45 4.00 1 -15 8 135.42 3.50 -1 -16 8 4.01 0.72 1 -16 8 2.24 0.54 -1 -17 8 0.77 0.43 2 0 -8 2187.46 25.58 2 1 -8 19.78 2.68 2 -1 -8 18.14 2.56 2 2 -8 1987.71 24.13 2 -2 -8 2108.22 24.52 2 3 -8 66.47 4.34 2 -3 -8 64.39 4.26 2 4 -8 1958.48 23.27 2 -4 -8 2025.59 23.55 2 -5 -8 39.60 3.28 2 6 -8 1638.70 18.28 2 7 -8 52.04 3.25 2 7 -8 54.44 3.70 2 8 -8 910.98 13.10 2 8 -8 875.79 14.15 2 9 -8 127.14 4.74 2 9 -8 121.07 5.12 -2 -10 8 891.32 11.41 2 10 -8 808.51 12.59 -2 -11 8 99.49 3.65 2 11 -8 97.50 4.17 2 12 -8 571.68 9.72 2 13 -8 78.85 3.39 2 14 -8 332.30 6.27 -2 -15 8 37.49 1.87 -2 -16 8 140.65 3.21 3 0 -8 18.89 2.40 3 1 -8 56.26 3.88 3 -1 -8 66.81 4.23 3 2 -8 27.68 2.86 3 -2 -8 24.89 2.71 3 3 -8 112.85 4.45 3 3 -8 103.66 5.14 3 -3 -8 109.79 5.17 3 4 -8 213.34 6.16 3 -4 -8 222.26 7.03 3 5 -8 110.33 4.49 3 5 -8 93.72 4.78 3 6 -8 45.72 2.92 3 7 -8 349.62 7.67 3 8 -8 38.85 2.63 3 8 -8 37.47 2.83 3 9 -8 8.95 1.38 3 9 -8 6.26 1.32 3 10 -8 44.62 2.63 -3 -10 8 43.47 2.32 3 10 -8 38.57 2.67 3 11 -8 37.82 2.36 -3 -11 8 37.41 2.05 3 11 -8 31.65 2.34 -3 -12 8 69.04 2.69 3 12 -8 63.14 2.99 -3 -13 8 16.97 1.29 3 13 -8 15.34 1.42 -3 -14 8 11.53 1.01 -3 -15 8 189.90 3.52 4 0 -8 416.35 9.39 4 1 -8 7.58 1.56 4 -1 -8 9.03 1.59 4 2 -8 514.95 10.62 4 -2 -8 549.89 10.46 4 3 -8 39.48 2.97 4 -3 -8 41.09 2.87 4 4 -8 675.32 9.75 4 4 -8 715.89 12.17 4 5 -8 169.16 4.83 4 5 -8 163.39 5.71 4 6 -8 657.59 9.57 4 6 -8 535.88 10.22 4 7 -8 280.93 6.17 4 8 -8 519.33 8.25 4 8 -8 502.43 9.26 4 9 -8 216.20 5.16 -4 -9 8 212.20 4.50 4 9 -8 203.67 5.62 4 10 -8 684.13 8.99 -4 -10 8 651.85 7.69 4 11 -8 154.30 4.07 -4 -11 8 146.33 3.44 4 11 -8 144.88 4.28 -4 -12 8 696.24 7.23 4 12 -8 732.74 8.93 5 0 -8 246.85 6.13 5 1 -8 8.33 1.32 5 -1 -8 11.08 1.37 5 2 -8 33.85 2.40 5 -2 -8 23.74 1.83 5 3 -8 82.95 3.66 5 4 -8 110.97 4.19 5 5 -8 3.25 0.99 5 6 -8 2.82 0.64 5 6 -8 4.59 1.01 5 7 -8 1.67 0.54 -5 -8 8 152.65 3.12 5 8 -8 147.04 4.26 5 9 -8 39.91 1.80 -5 -9 8 40.28 1.51 5 9 -8 42.97 2.23 5 10 -8 41.28 2.04 0 0 -9 0.89 0.98 0 1 -9 51.41 3.39 0 2 -9 2.13 1.14 0 3 -9 17.71 2.07 0 -4 9 2.90 0.65 0 4 -9 5.73 1.38 0 -5 9 322.80 5.57 0 -6 9 1.44 0.55 0 6 -9 1.52 1.05 0 -7 9 599.63 7.42 0 7 -9 719.79 10.89 0 -8 9 1.27 0.49 0 -9 9 98.65 2.76 0 -10 9 0.93 0.38 1 0 -9 919.92 14.21 1 1 -9 3.85 1.30 1 -1 -9 2.73 1.23 1 2 -9 1053.20 15.25 1 -2 -9 1068.36 14.63 1 3 -9 7.61 1.59 1 -3 -9 7.37 1.36 -1 -4 9 434.61 6.85 1 4 -9 499.50 10.07 -1 -5 9 6.53 0.94 1 5 -9 6.81 1.40 -1 -6 9 545.02 7.49 -1 -7 9 9.19 1.05 1 7 -9 9.67 1.49 -1 -8 9 898.56 9.50 1 8 -9 942.34 12.18 -1 -9 9 1.65 0.55 1 9 -9 1.18 0.79 -1 -10 9 677.99 7.55 1 10 -9 697.91 9.05 -1 -11 9 1.35 0.45 2 0 -9 18.44 2.07 2 1 -9 171.10 5.85 2 -1 -9 176.83 5.77 2 2 -9 70.81 3.85 2 -2 -9 76.82 3.73 2 3 -9 316.07 7.79 2 -3 -9 273.04 6.48 2 4 -9 233.74 6.68 2 5 -9 15.77 1.83 -2 -6 9 62.24 2.44 -2 -7 9 8.60 0.97 2 7 -9 5.89 1.20 -2 -8 9 19.56 1.34 2 8 -9 21.29 1.84 -2 -9 9 257.85 4.59 -2 -10 9 1.13 0.44 2 10 -9 2.24 0.66 3 0 -9 997.33 12.62 3 1 -9 51.27 2.91 3 -1 -9 47.55 2.67 3 2 -9 773.16 11.21 3 -2 -9 666.52 9.44 3 3 -9 26.69 2.14 3 4 -9 509.83 8.82 3 5 -9 2.75 0.94 -3 -6 9 553.30 6.76 3 6 -9 540.19 8.59 -3 -7 9 18.87 1.22 -3 -8 9 858.62 7.98 3 8 -9 814.43 9.93 TITL 1 in Pnma REM Pnma (#62, found as Pbnm in bca setting) CELL 1.54184 8.480375 24.440576 7.910661 90.0000 90.0000 90.0000 ZERR 7.00 0.000197 0.000610 0.000216 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z SYMM x+1/2,-y+1/2,-z+1/2 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 87013