#------------------------------------------------------------------------------ #$Date: 2020-06-05 14:27:41 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252907 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157459.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7157459 loop_ _publ_author_name 'Sarkar, Parantap' 'Inaba, Yuya' 'Shirakura, Hayato' 'Yoneda, Tomoki' 'Inokuma, Yasuhide' _publ_section_title ; Modular synthesis of oligoacetylacetones via site-selective silylation of acetylacetone derivatives. ; _journal_issue 17 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 3297 _journal_page_last 3302 _journal_paper_doi 10.1039/d0ob00501k _journal_volume 18 _journal_year 2020 _chemical_formula_moiety 'C34 H50 O8' _chemical_formula_sum 'C34 H50 O8' _chemical_formula_weight 586.74 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 91.402(3) _cell_angle_beta 99.676(3) _cell_angle_gamma 96.997(3) _cell_formula_units_Z 1 _cell_length_a 7.0479(2) _cell_length_b 10.1584(4) _cell_length_c 11.6894(4) _cell_measurement_reflns_used 5315 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 29.4750 _cell_measurement_theta_min 2.8000 _cell_volume 817.99(5) _computing_cell_refinement 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 123(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC11 (RCD3): quarter-chi single' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_unetI/netI 0.0300 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13970 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.989 _diffrn_reflns_theta_min 2.625 _diffrn_source 'Rotating-anode X-ray tube (dual wavelength)' _diffrn_source_type 'Rigaku (Mo) X-ray DW Source' _exptl_absorpt_coefficient_mu 0.083 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.50466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.191 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 318 _exptl_crystal_size_max 0.580 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.369 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 193 _refine_ls_number_reflns 3522 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0451 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.2828P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1187 _refine_ls_wR_factor_ref 0.1254 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2919 _reflns_number_total 3522 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ob00501k3.cif _cod_data_source_block Compound7 _cod_depositor_comments 'Adding full bibliography for 7157456--7157460.cif.' _cod_database_code 7157459 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_min 0.953 _shelx_estimated_absorpt_t_max 0.998 _shelx_res_file ; TITL PS_h4mer_HMMH_a.res in P-1 PS_h4mer_HMMH_a.res created by SHELXL-2018/3 at 16:49:32 on 19-Feb-2020 REM Yadorkari-X generated CELL 0.71073 7.0479 10.1584 11.6894 91.4020 99.6760 96.9970 ZERR 1.0 0.0002 0.0004 0.0004 0.0030 0.0030 0.0030 LATT 1 REM SPGR P-1 triclinic SFAC C H O UNIT 34 50 8 SIZE 0.58 0.12 0.03 TEMP -150.0 L.S. 20 FMAP 2 PLAN -20 ACTA CONF LIST 4 OMIT -10.000000 54.000000 WGHT 0.060900 0.282800 FVAR 1.20412 C1 1 0.879706 0.565509 0.333458 11.00000 0.03495 0.04771 = 0.06501 0.00103 0.00539 0.01684 AFIX 137 H1 2 0.873923 0.571092 0.416590 11.00000 -1.50000 H2 2 0.935884 0.651508 0.309847 11.00000 -1.50000 H3 2 0.960597 0.497336 0.318262 11.00000 -1.50000 AFIX 0 C2 1 0.679510 0.529813 0.265865 11.00000 0.03508 0.03189 = 0.03694 -0.00147 0.01697 0.00599 C3 1 0.561466 0.643767 0.224943 11.00000 0.02731 0.03152 = 0.02880 -0.00316 0.00674 0.00298 C4 1 0.561490 0.733189 0.333371 11.00000 0.02030 0.02520 = 0.02639 0.00121 0.00222 0.00437 C5 1 0.432248 0.684375 0.418303 11.00000 0.02183 0.02383 = 0.02892 0.00055 0.00513 0.00157 AFIX 23 H4 2 0.444498 0.589786 0.432160 11.00000 -1.20000 H5 2 0.295444 0.690815 0.384233 11.00000 -1.20000 AFIX 0 C6 1 0.484522 0.764428 0.533695 11.00000 0.02603 0.02686 = 0.02862 0.00141 0.00792 0.00465 AFIX 23 H6 2 0.486702 0.860052 0.518711 11.00000 -1.20000 H7 2 0.383007 0.740116 0.581302 11.00000 -1.20000 AFIX 0 C7 1 0.678924 0.741314 0.601133 11.00000 0.02788 0.02356 = 0.02663 0.00482 0.00727 0.00075 C8 1 0.784348 0.849415 0.691842 11.00000 0.03857 0.02702 = 0.02760 0.00106 0.00059 0.00189 C9 1 0.858420 0.969573 0.625780 11.00000 0.02510 0.02489 = 0.03213 -0.00093 -0.00168 0.00177 C10 1 0.998650 0.947768 0.545379 11.00000 0.02227 0.01993 = 0.03968 0.00087 0.00130 0.00100 AFIX 23 H8 2 0.961756 0.858751 0.505914 11.00000 -1.20000 H9 2 1.130583 0.950240 0.591394 11.00000 -1.20000 AFIX 0 C11 1 0.355300 0.587925 0.166758 11.00000 0.03226 0.04988 = 0.03620 -0.01775 0.00117 0.00164 AFIX 23 H10 2 0.361645 0.520141 0.105678 11.00000 -1.20000 H11 2 0.285579 0.544141 0.225181 11.00000 -1.20000 AFIX 0 C12 1 0.243293 0.697045 0.112651 11.00000 0.04167 0.07773 = 0.03780 -0.01396 -0.00876 0.01781 AFIX 23 H12 2 0.112919 0.657125 0.073049 11.00000 -1.20000 H13 2 0.226173 0.760342 0.174729 11.00000 -1.20000 AFIX 0 C13 1 0.349327 0.771555 0.025355 11.00000 0.07998 0.08449 = 0.02947 -0.00036 -0.00252 0.03431 AFIX 23 H14 2 0.354188 0.710316 -0.040987 11.00000 -1.20000 H15 2 0.276918 0.844602 -0.004829 11.00000 -1.20000 AFIX 0 C14 1 0.553002 0.827887 0.080440 11.00000 0.07412 0.05684 = 0.02936 0.00937 0.01615 0.01970 AFIX 23 H16 2 0.547458 0.897641 0.140000 11.00000 -1.20000 H17 2 0.620987 0.869670 0.020414 11.00000 -1.20000 AFIX 0 C15 1 0.667121 0.721622 0.136674 11.00000 0.04655 0.04274 = 0.03258 0.00080 0.01753 0.00705 AFIX 23 H18 2 0.795746 0.763941 0.176972 11.00000 -1.20000 H19 2 0.688473 0.658771 0.075428 11.00000 -1.20000 AFIX 0 C16 1 0.960388 0.798770 0.765053 11.00000 0.05735 0.03766 = 0.04220 0.00722 -0.01930 0.00239 AFIX 137 H20 2 0.915836 0.725653 0.811160 11.00000 -1.50000 H21 2 1.034364 0.871122 0.817108 11.00000 -1.50000 H22 2 1.043346 0.767203 0.713629 11.00000 -1.50000 AFIX 0 C17 1 0.643672 0.891276 0.768138 11.00000 0.06466 0.03998 = 0.03027 -0.00583 0.01630 -0.00394 AFIX 137 H23 2 0.537917 0.929113 0.719896 11.00000 -1.50000 H24 2 0.712905 0.957915 0.827487 11.00000 -1.50000 H25 2 0.590082 0.813615 0.805902 11.00000 -1.50000 AFIX 0 O1 3 0.612856 0.415263 0.242471 11.00000 0.05508 0.03108 = 0.07120 -0.00200 0.01771 0.00309 O2 3 0.665815 0.837843 0.351372 11.00000 0.02866 0.03006 = 0.03291 -0.00066 0.00530 -0.00520 O3 3 0.749485 0.641162 0.584559 11.00000 0.03026 0.02367 = 0.04500 0.00121 0.00190 0.00457 O4 3 0.809323 1.077574 0.641621 11.00000 0.04561 0.02739 = 0.05334 0.00334 0.01553 0.01161 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM PS_h4mer_HMMH_a.res in P-1 REM wR2 = 0.1254, GooF = S = 1.029, Restrained GooF = 1.029 for all data REM R1 = 0.0451 for 2919 Fo > 4sig(Fo) and 0.0556 for all 3522 data REM 193 parameters refined using 0 restraints END WGHT 0.0608 0.2826 REM Highest difference peak 0.369, deepest hole -0.252, 1-sigma level 0.041 Q1 1 0.5547 0.6888 0.2774 11.00000 0.05 0.37 Q2 1 0.7378 0.8009 0.6490 11.00000 0.05 0.32 Q3 1 0.4535 0.7211 0.4811 11.00000 0.05 0.30 Q4 1 0.8680 0.8239 0.7202 11.00000 0.05 0.30 Q5 1 0.8195 0.9024 0.6589 11.00000 0.05 0.29 Q6 1 0.6281 0.5936 0.2543 11.00000 0.05 0.25 Q7 1 0.4601 0.6181 0.2026 11.00000 0.05 0.25 Q8 1 0.7176 0.8676 0.7226 11.00000 0.05 0.24 Q9 1 0.5020 0.7069 0.3772 11.00000 0.05 0.23 Q10 1 0.9220 0.9622 0.5836 11.00000 0.05 0.23 Q11 1 0.9159 0.6552 0.3668 11.00000 0.05 0.21 Q12 1 0.5821 0.7544 0.5622 11.00000 0.05 0.21 Q13 1 0.2500 0.6974 0.0368 11.00000 0.05 0.20 Q14 1 0.9320 0.4937 0.3659 11.00000 0.05 0.19 Q15 1 1.0000 1.0000 0.5000 10.50000 0.05 0.19 Q16 1 0.7281 0.6046 0.5192 11.00000 0.05 0.18 Q17 1 0.5985 0.6851 0.1810 11.00000 0.05 0.17 Q18 1 0.4473 0.7802 0.0688 11.00000 0.05 0.17 Q19 1 0.6744 0.8655 0.4224 11.00000 0.05 0.16 Q20 1 0.1652 0.6173 0.1283 11.00000 0.05 0.15 ; _shelx_res_checksum 60786 _shelx_hkl_file ; 0 0 -2 1784.12 70.87 0 0 -3 538.17 21.44 0 0 -4 489.71 19.54 0 0 -5 483.27 19.31 0 0 -6 131.77 5.43 0 0 7 65.80 3.31 0 0 -7 74.78 3.12 0 0 -8 98.44 4.25 0 0 8 102.68 4.51 0 0 -9 181.98 7.50 0 0 9 182.27 7.79 0 0 -10 82.64 4.01 0 0 -10 87.75 3.85 0 0 -11 25.83 1.97 0 0 -11 24.85 2.24 0 0 -12 31.11 3.14 0 0 -12 29.98 2.55 0 0 -12 29.01 2.07 0 0 -13 9.17 1.78 0 0 -13 14.81 2.45 0 0 -13 10.60 2.96 0 0 -14 2.84 1.90 0 0 -14 4.46 2.60 0 0 -14 0.56 3.21 0 0 14 7.93 2.37 0 1 -14 19.77 3.51 0 -1 14 18.34 6.48 0 1 -14 19.20 2.23 0 1 -13 70.11 4.32 0 -1 13 61.63 6.96 0 1 -13 61.31 5.98 0 1 -13 65.17 3.49 0 1 -12 402.48 16.03 0 1 -12 369.24 16.85 0 -1 12 396.02 17.55 0 1 -12 374.16 15.61 0 1 -11 208.12 8.58 0 1 -11 202.13 9.06 0 1 -11 197.54 9.97 0 -1 11 215.11 10.81 0 -1 10 77.96 5.75 0 1 -10 68.62 3.38 0 1 -10 72.70 3.91 0 -1 10 70.51 3.68 0 -1 9 16.69 3.94 0 1 -9 19.89 2.26 0 -1 9 19.61 1.96 0 1 -9 18.15 1.60 0 1 -8 96.04 4.10 0 -1 8 97.31 5.26 0 -1 8 76.38 3.75 0 -1 8 87.28 3.88 0 1 -8 80.08 3.69 0 -1 7 623.98 26.77 0 -1 7 590.88 26.10 0 -1 7 671.36 26.20 0 1 -7 686.40 26.10 0 1 -7 685.04 26.24 0 -1 6 117.83 5.40 0 1 -6 134.56 5.54 0 1 -6 126.46 5.40 0 -1 6 140.36 5.47 0 -1 6 141.43 6.28 0 -1 5 1569.59 63.97 0 -1 5 1596.31 64.38 0 1 -5 1602.22 64.04 0 1 -5 1650.76 63.97 0 -1 5 1607.35 64.01 0 -1 4 2959.03 118.98 0 1 -4 3017.09 118.73 0 -1 4 2991.72 118.71 0 1 -4 2996.38 118.68 0 -1 4 2958.48 118.68 0 -1 3 167.19 7.33 0 -1 3 170.95 6.91 0 1 -3 169.35 6.95 0 -1 3 172.79 6.93 0 -1 2 54.57 2.30 0 -1 2 53.15 2.28 0 -1 2 53.08 2.68 0 1 -2 54.90 2.31 0 -1 1 2026.10 74.95 0 1 -1 1843.52 74.86 0 1 1 6.24 0.49 0 -1 -1 8.81 0.49 0 -1 -1 8.91 0.49 0 -1 -2 3461.83 137.03 0 -1 -2 3428.49 137.13 0 -1 -2 3446.16 137.06 0 -1 -3 2953.03 116.39 0 -1 -3 2941.82 116.50 0 -1 -3 2859.03 116.29 0 -1 -3 3066.87 116.34 0 -1 -4 647.33 26.03 0 -1 -4 637.08 25.69 0 -1 -4 655.24 25.75 0 -1 -4 674.12 25.84 0 1 4 636.98 25.75 0 -1 -5 1895.92 73.02 0 -1 -5 1902.83 73.33 0 -1 -5 1764.88 72.95 0 -1 -5 1839.64 73.10 0 1 5 1888.94 73.01 0 -1 -6 609.85 25.04 0 1 6 643.06 24.64 0 -1 -6 630.01 24.65 0 -1 -6 588.99 24.56 0 -1 -6 633.58 24.78 0 -1 -7 93.45 4.28 0 -1 -7 96.24 4.49 0 -1 -7 99.85 4.15 0 1 7 105.49 4.28 0 -1 -7 106.21 5.13 0 -1 -8 6.82 1.26 0 -1 -8 6.74 0.98 0 1 8 7.68 1.20 0 -1 -8 13.12 2.80 0 1 8 6.10 3.33 0 1 9 73.74 3.35 0 -1 -9 77.19 3.47 0 -1 -9 71.05 4.77 0 -1 -9 66.47 3.16 0 1 9 76.84 5.34 0 1 10 7.24 4.35 0 -1 -10 4.45 1.19 0 -1 -10 4.70 1.75 0 1 10 5.32 1.57 0 -1 -10 3.53 3.75 0 -1 -11 -2.57 1.94 0 1 11 -0.06 1.70 0 -1 -11 1.68 1.30 0 1 11 -0.56 4.58 0 1 12 11.17 2.01 0 -1 -12 7.46 1.55 0 1 12 5.90 4.89 0 -1 -12 7.76 2.21 0 1 13 23.28 2.51 0 -1 -13 21.01 2.02 0 -1 -13 22.83 2.68 0 1 13 14.09 5.91 0 -1 -14 6.59 2.69 0 1 14 1.02 2.36 0 1 14 10.35 6.78 0 2 -14 32.09 3.09 0 -2 14 28.18 6.90 0 2 -14 39.35 3.90 0 -2 14 37.62 3.20 0 2 -13 -4.94 4.96 0 2 -13 -0.49 2.00 0 2 -13 0.20 2.90 0 -2 13 -0.92 2.28 0 2 -13 -2.09 2.13 0 -2 13 4.29 5.46 0 -2 12 110.31 5.48 0 2 -12 116.55 5.81 0 2 -12 121.36 5.30 0 2 -12 119.38 7.32 0 -2 12 134.66 8.09 0 2 -11 241.77 9.97 0 -2 11 233.40 10.07 0 -2 11 256.11 11.70 0 2 -11 251.62 10.36 0 2 -11 215.55 11.13 0 -2 10 3.74 4.54 0 2 -10 -3.72 3.75 0 2 -10 0.91 1.52 0 -2 10 0.87 1.62 0 2 -10 -0.43 2.18 0 -2 10 1.71 1.78 0 2 -9 83.17 4.06 0 2 -9 73.74 5.15 0 -2 9 78.91 3.77 0 -2 9 79.98 3.88 0 2 -9 79.66 3.72 0 -2 9 83.05 5.63 0 2 -8 4.61 1.30 0 -2 8 3.97 3.42 0 -2 8 4.23 1.32 0 2 -8 3.44 1.61 0 -2 8 4.71 1.36 0 2 -8 2.93 1.30 0 2 -8 4.88 2.96 0 2 -7 3.32 1.21 0 -2 7 2.63 1.12 0 2 -7 4.44 1.09 0 2 -7 3.81 2.51 0 -2 7 3.19 2.94 0 2 -7 3.37 1.37 0 -2 7 4.04 1.17 0 2 -6 291.80 12.82 0 2 -6 299.39 12.32 0 2 -6 307.70 12.28 0 -2 6 316.33 13.01 0 2 -6 315.09 12.42 0 -2 6 298.90 12.33 0 -2 6 301.81 12.35 0 -2 5 74.84 3.22 0 -2 5 71.31 3.23 0 2 -5 71.62 3.90 0 2 -5 75.66 3.33 0 -2 5 70.95 4.22 0 2 -5 72.23 3.18 0 -2 4 34.22 2.53 0 -2 4 31.37 1.67 0 -2 4 36.12 1.65 0 2 -4 30.36 1.58 0 2 -4 34.46 1.73 0 2 -4 31.10 2.46 0 -2 3 506.31 20.59 0 2 -3 520.21 20.34 0 2 -3 510.25 20.32 0 -2 3 506.50 20.31 0 2 -3 485.60 20.56 0 -2 3 508.25 20.34 0 2 -2 62.15 2.72 0 -2 2 67.51 2.71 0 2 -2 55.74 3.21 0 2 -2 66.26 2.75 0 -2 2 66.91 3.22 0 -2 2 67.24 2.81 0 2 -1 524.30 20.43 0 2 -1 489.87 20.31 0 -2 1 524.72 20.33 0 2 0 2183.85 89.49 0 -2 0 2317.96 89.49 0 -2 -1 2982.52 118.78 0 2 1 2924.06 118.82 0 -2 -1 3068.15 118.81 0 2 2 2782.47 111.63 0 2 2 2807.04 111.54 0 2 2 2721.51 111.52 0 -2 -2 2830.65 111.54 0 -2 -2 2827.28 111.53 0 2 2 2922.38 111.55 0 -2 -2 2772.79 111.54 0 -2 -3 853.81 35.59 0 -2 -3 916.55 35.59 0 -2 -3 870.22 35.62 0 2 3 901.04 35.78 0 2 3 936.43 35.62 0 -2 -4 748.38 29.39 0 -2 -4 728.73 29.41 0 2 4 738.91 29.66 0 -2 -4 718.45 29.62 0 -2 -4 708.69 29.43 0 2 4 768.61 29.44 0 -2 -5 93.35 3.87 0 2 5 88.47 3.81 0 2 5 87.74 4.66 0 2 5 96.05 3.97 0 -2 -5 81.43 4.46 0 -2 -5 88.38 3.98 0 -2 -6 230.22 9.97 0 -2 -6 259.77 10.25 0 2 6 268.84 10.22 0 -2 -6 273.69 10.14 0 -2 -6 253.59 10.64 0 2 6 252.99 10.09 0 2 6 253.56 10.79 0 2 7 135.07 6.16 0 -2 -7 131.47 5.17 0 -2 -7 103.97 4.92 0 -2 -7 130.73 5.87 0 2 7 130.09 5.26 0 -2 -7 136.02 5.37 0 2 7 129.95 5.09 0 -2 -8 23.33 1.33 0 -2 -8 26.11 1.77 0 2 8 24.21 1.61 0 -2 -8 25.55 2.11 0 2 8 25.21 3.49 0 -2 -8 19.78 3.05 0 2 9 24.25 4.11 0 -2 -9 25.71 1.56 0 -2 -9 30.06 2.08 0 -2 -9 31.00 2.45 0 2 9 28.13 1.91 0 2 10 150.31 6.51 0 -2 -10 162.65 6.64 0 -2 -10 147.70 6.31 0 2 10 148.53 8.49 0 -2 -10 160.40 7.01 0 2 11 48.74 2.88 0 -2 -11 48.38 3.47 0 -2 -11 55.37 3.12 0 2 11 43.37 5.24 0 2 12 40.07 5.91 0 -2 -12 40.78 2.89 0 2 12 36.81 2.71 0 -2 -12 36.74 3.32 0 -2 -13 2.18 2.94 0 2 13 1.71 2.06 0 2 13 3.28 5.92 0 -2 -13 0.56 2.51 0 -2 -14 5.07 2.84 0 2 14 6.33 2.34 0 3 -15 -1.45 2.64 0 3 -14 -3.86 5.16 0 -3 14 7.84 6.85 0 -3 14 5.92 2.59 0 3 -14 2.59 2.33 0 3 -14 3.19 3.30 0 -3 13 14.42 2.52 0 3 -13 14.17 2.30 0 3 -13 18.19 3.20 0 3 -13 11.46 5.24 0 -3 13 11.94 6.32 0 -3 12 3.30 2.13 0 3 -12 4.10 2.67 0 3 -12 2.06 1.98 0 -3 12 3.29 5.41 0 3 -12 5.36 4.42 0 -3 11 41.89 2.76 0 -3 11 54.22 5.73 0 3 -11 47.02 4.87 0 3 -11 40.44 3.16 0 3 -11 32.80 2.61 0 -3 10 264.50 10.61 0 3 -10 237.46 10.47 0 3 -10 263.95 10.73 0 -3 10 262.47 12.15 0 -3 10 247.76 10.56 0 3 -10 253.81 11.64 0 3 -9 -2.75 3.60 0 3 -9 -0.63 1.85 0 -3 9 0.28 1.58 0 -3 9 -1.12 4.10 0 -3 9 -0.05 1.54 0 3 -9 0.43 1.50 0 3 -9 -2.00 1.51 0 3 -8 8.09 1.67 0 3 -8 3.57 1.44 0 -3 8 5.42 1.41 0 3 -8 7.38 1.33 0 3 -8 2.48 3.13 0 -3 8 4.84 1.40 0 -3 8 8.03 3.63 0 3 -7 136.05 6.28 0 -3 7 126.69 5.36 0 -3 7 117.42 5.36 0 3 -7 126.83 5.41 0 -3 7 130.75 6.52 0 3 -7 123.85 5.24 0 3 -7 124.87 5.37 0 -3 6 464.50 18.54 0 3 -6 454.44 18.58 0 -3 6 472.92 19.17 0 3 -6 448.10 18.56 0 -3 6 446.33 18.57 0 3 -6 445.73 19.03 0 3 -6 484.91 18.51 0 -3 5 1319.80 52.65 0 -3 5 1259.54 52.68 0 3 -5 1346.90 52.68 0 3 -5 1366.68 52.63 0 -3 5 1278.75 53.09 0 3 -5 1306.39 53.00 0 -3 4 693.93 27.58 0 -3 4 692.54 27.98 0 3 -4 666.09 27.59 0 3 -4 689.63 27.93 0 3 -4 703.93 27.58 0 -3 4 698.92 27.63 0 3 -3 504.22 20.83 0 -3 3 527.94 20.89 0 3 -3 513.25 21.11 0 -3 3 520.98 20.82 0 -3 3 538.47 21.21 0 3 -3 535.51 20.85 0 3 -2 1907.61 78.20 0 -3 2 1944.44 77.99 0 3 -2 1957.91 78.00 0 3 -2 2009.14 78.03 0 -3 2 1983.25 78.07 0 3 -1 221.84 10.16 0 3 -1 261.73 10.09 0 -3 1 261.26 10.13 0 3 0 0.42 0.82 0 -3 0 0.43 0.96 0 3 1 488.02 19.69 0 -3 -1 498.57 19.71 0 -3 -1 492.26 19.62 0 3 2 92.12 3.58 0 -3 -2 83.08 3.58 0 3 2 84.23 3.77 0 3 2 82.01 3.63 0 -3 -2 88.67 3.65 0 -3 -3 391.78 16.24 0 3 3 388.66 16.43 0 3 3 430.92 16.22 0 -3 -3 394.49 16.27 0 3 3 407.00 16.28 0 3 4 711.01 27.96 0 -3 -4 679.23 27.66 0 -3 -4 680.23 27.71 0 -3 -4 711.56 27.68 0 3 5 80.55 4.31 0 -3 -5 78.60 3.56 0 -3 -5 79.26 3.65 0 -3 -5 86.55 3.58 0 -3 -6 83.02 3.78 0 -3 -6 84.28 3.66 0 3 6 85.63 3.56 0 -3 -6 75.66 3.69 0 3 6 85.96 4.60 0 -3 -7 246.02 11.05 0 -3 -7 274.31 11.17 0 3 7 273.48 10.97 0 3 7 278.42 11.85 0 -3 -7 284.97 11.06 0 -3 -8 -1.15 1.71 0 -3 -8 -1.81 1.43 0 -3 -8 0.25 1.76 0 3 8 0.31 1.17 0 3 8 2.48 3.26 0 -3 -9 1.43 1.68 0 -3 -9 1.85 1.99 0 3 9 4.06 4.00 0 3 9 1.86 1.36 0 -3 -9 -2.47 2.07 0 -3 -10 60.80 3.18 0 -3 -10 47.93 3.33 0 -3 -10 54.83 3.48 0 3 10 52.83 2.85 0 3 10 50.43 5.15 0 3 11 46.15 2.79 0 3 11 42.45 5.52 0 -3 -11 50.21 3.07 0 -3 -11 52.40 3.42 0 -3 -11 44.26 3.33 0 3 12 6.76 5.51 0 -3 -12 8.20 2.45 0 -3 -12 9.88 2.86 0 3 12 6.53 2.01 0 -3 -12 3.45 2.68 0 3 13 1.98 2.07 0 3 13 -4.69 5.52 0 -3 -13 4.31 3.13 0 -3 -13 7.05 3.01 0 -3 -13 1.97 2.66 0 4 -15 66.72 4.28 0 4 -14 16.12 2.62 0 4 -14 19.91 3.62 0 4 -13 1.16 2.25 0 -4 13 -1.52 2.45 0 -4 13 -3.82 6.52 0 4 -13 0.58 4.79 0 4 -13 6.76 3.03 0 -4 12 1.61 5.81 0 -4 12 1.38 2.20 0 4 -12 -6.39 2.82 0 4 -12 3.53 2.07 0 4 -12 -0.71 4.80 0 -4 11 -0.41 5.23 0 -4 11 -1.05 2.12 0 4 -11 -6.13 4.46 0 4 -11 3.44 2.46 0 4 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110.41 4.47 0 4 -2 96.83 4.53 0 4 -2 105.64 4.33 0 4 -2 99.41 4.23 0 4 -1 42.98 2.19 0 4 -1 41.70 2.00 0 -4 0 58.72 2.69 0 4 0 56.08 2.60 0 4 0 55.09 2.52 0 -4 -1 53.95 2.46 0 -4 -1 52.45 2.15 0 -4 -1 51.78 2.18 0 4 1 43.81 2.34 0 -4 -2 813.85 32.45 0 -4 -2 854.86 32.53 0 4 2 805.28 32.45 0 4 2 818.40 32.57 0 4 2 789.74 32.51 0 4 3 243.75 9.69 0 -4 -3 242.45 9.69 0 4 3 238.24 9.62 0 -4 -3 230.88 9.65 0 4 3 238.18 9.87 0 -4 -4 44.54 2.20 0 4 4 44.57 2.04 0 -4 -4 43.09 2.21 0 4 4 43.05 2.85 0 4 5 18.95 2.51 0 -4 -5 22.44 1.63 0 -4 -5 22.88 1.54 0 -4 -5 22.94 1.55 0 4 6 3.40 2.48 0 -4 -6 2.57 1.19 0 -4 -6 4.10 1.42 0 4 6 4.04 1.06 0 -4 -6 5.03 1.24 0 -4 -7 7.36 1.40 0 4 7 10.52 3.24 0 -4 -7 7.80 1.71 0 -4 -7 6.50 1.40 0 4 7 8.76 1.17 0 -4 -8 1.10 1.57 0 -4 -8 2.42 1.54 0 4 8 1.61 1.24 0 4 8 5.60 3.66 0 -4 -8 2.77 1.90 0 -4 -9 17.69 2.02 0 -4 -9 13.62 2.39 0 4 9 19.16 1.66 0 4 9 18.72 4.39 0 -4 -9 16.32 1.99 0 -4 -10 96.65 4.62 0 -4 -10 84.86 4.51 0 -4 -10 94.38 4.84 0 4 10 97.27 4.33 0 4 10 102.94 6.65 0 -4 -11 62.13 3.81 0 -4 -11 72.76 4.17 0 -4 -11 72.70 3.85 0 4 11 71.43 3.56 0 4 11 64.00 6.30 0 4 12 93.18 7.67 0 -4 -12 96.96 5.09 0 -4 -12 106.48 5.41 0 4 12 97.86 4.78 0 -4 -12 106.33 5.16 0 -4 -13 10.04 3.09 0 -4 -13 9.94 2.87 0 4 13 10.83 2.27 0 -4 -13 8.72 2.88 0 4 13 6.39 5.87 0 5 -14 -7.02 3.55 0 5 -14 1.32 2.59 0 -5 13 5.09 2.60 0 5 -13 4.09 2.50 0 -5 13 3.32 6.59 0 5 -13 8.64 3.15 0 5 -13 11.04 5.57 0 5 -12 0.18 5.08 0 5 -12 2.36 2.69 0 5 -12 1.37 2.14 0 -5 12 -0.17 2.37 0 -5 12 3.53 5.64 0 -5 11 45.57 6.02 0 5 -11 36.86 2.57 0 5 -11 33.02 2.68 0 5 -11 37.97 3.05 0 -5 11 31.28 2.84 0 5 -11 35.50 5.09 0 5 -10 114.90 5.48 0 5 -10 108.02 5.27 0 -5 10 106.55 5.41 0 5 -10 119.00 6.99 0 5 -10 120.02 5.17 0 -5 10 133.55 7.63 0 -5 9 4.85 4.58 0 -5 9 4.33 1.98 0 5 -9 4.40 1.91 0 5 -9 3.93 3.86 0 5 -9 1.47 1.57 0 5 -9 3.36 2.02 0 -5 8 171.89 7.41 0 5 -8 172.34 7.17 0 -5 8 184.82 8.92 0 -5 8 163.92 7.24 0 5 -8 171.82 7.37 0 5 -8 168.51 8.39 0 5 -8 173.13 7.35 0 -5 7 228.82 10.55 0 -5 7 224.73 9.42 0 5 -7 241.35 10.35 0 -5 7 232.91 9.61 0 5 -7 232.53 9.41 0 5 -7 225.18 9.51 0 5 -7 225.52 9.55 0 5 -6 42.55 2.15 0 -5 6 43.11 2.51 0 5 -6 37.85 2.27 0 5 -6 47.12 3.60 0 -5 6 41.83 2.12 0 -5 5 373.75 14.53 0 5 -5 371.28 14.94 0 -5 5 346.25 14.33 0 5 -5 350.26 14.38 0 5 -5 358.18 14.37 0 5 -4 0.07 2.28 0 -5 4 -0.51 0.71 0 5 -4 0.34 0.89 0 5 -4 1.36 0.97 0 -5 4 -1.61 1.39 0 -5 3 80.24 3.54 0 5 -3 82.38 3.33 0 -5 3 75.61 3.15 0 5 -3 71.28 3.68 0 5 -3 72.43 3.97 0 5 -3 72.32 3.20 0 5 -2 27.55 2.33 0 5 -2 33.67 2.12 0 5 -2 30.62 1.41 0 -5 2 36.44 2.00 0 5 -2 33.60 1.70 0 5 -1 0.72 1.40 0 5 -1 -0.32 0.99 0 5 0 3.48 1.25 0 5 0 4.29 1.10 0 5 1 40.24 2.26 0 -5 -1 46.36 1.94 0 -5 -1 48.44 2.39 0 -5 -1 43.79 1.91 0 5 2 6.38 1.13 0 -5 -2 6.96 0.97 0 5 2 7.99 0.87 0 -5 -2 9.77 1.42 0 -5 -2 7.23 0.80 0 -5 -3 183.03 7.73 0 5 3 188.31 7.80 0 5 3 185.21 7.99 0 5 3 190.01 7.71 0 -5 -3 204.21 7.85 0 5 4 778.07 31.55 0 5 4 811.89 31.33 0 -5 -4 786.91 31.30 0 5 4 747.43 31.23 0 -5 -4 805.12 31.30 0 5 5 36.42 3.06 0 -5 -5 39.57 2.12 0 -5 -5 40.36 2.18 0 -5 -6 23.25 1.87 0 5 6 27.36 3.05 0 -5 -6 20.65 1.69 0 -5 -7 3.83 1.49 0 -5 -7 2.02 1.72 0 5 7 4.92 1.21 0 5 7 6.14 3.32 0 -5 -8 66.64 3.46 0 -5 -8 58.40 3.16 0 5 8 56.72 4.91 0 5 8 62.21 2.97 0 -5 -9 55.32 3.40 0 5 9 53.11 2.76 0 5 9 57.76 5.01 0 -5 -9 54.66 3.06 0 -5 -9 49.98 2.94 0 5 10 27.10 4.95 0 5 10 23.58 1.99 0 -5 -10 29.90 2.82 0 -5 -10 18.53 2.25 0 -5 -10 21.08 2.37 0 -5 -11 -1.62 2.62 0 -5 -11 2.04 2.22 0 5 11 -1.77 5.21 0 -5 -11 2.22 2.18 0 5 11 -0.61 1.75 0 -5 -12 9.33 2.97 0 5 12 6.06 5.50 0 -5 -12 10.69 2.52 0 5 12 17.29 2.12 0 -5 -12 12.05 2.70 0 5 13 72.84 3.95 0 -5 -13 71.14 4.79 0 -5 -13 77.08 4.56 0 6 -14 -0.22 3.48 0 6 -13 -2.60 5.80 0 -6 13 6.15 2.98 0 6 -13 2.16 2.48 0 6 -13 -1.11 3.29 0 6 -12 19.38 5.45 0 6 -12 19.71 3.10 0 6 -12 15.97 2.55 0 -6 12 19.73 2.91 0 6 -11 6.37 2.55 0 6 -11 9.46 2.30 0 6 -11 9.27 4.89 0 -6 11 10.68 2.61 0 6 -11 11.71 2.07 0 6 -10 34.67 2.90 0 6 -10 40.53 3.07 0 -6 10 42.54 3.14 0 6 -10 44.66 2.62 0 6 -10 52.66 5.13 0 6 -9 18.27 4.24 0 -6 9 17.15 2.44 0 6 -9 19.72 2.30 0 6 -9 16.44 1.84 0 6 -9 17.08 2.24 0 6 -8 24.07 2.18 0 6 -8 17.74 2.22 0 -6 8 23.76 2.50 0 6 -8 20.83 1.78 0 6 -8 19.92 3.91 0 6 -7 27.41 3.66 0 6 -7 18.53 1.87 0 6 -7 20.88 2.09 0 6 -7 20.70 1.71 0 -6 7 20.15 2.35 0 6 -6 351.41 14.83 0 6 -6 398.16 15.51 0 -6 6 399.60 15.07 0 -6 6 349.12 14.78 0 6 -6 372.38 14.80 0 6 -5 15.04 1.35 0 6 -5 15.21 1.35 0 -6 5 17.59 1.94 0 6 -5 12.06 2.84 0 -6 5 15.67 1.18 0 6 -4 168.40 7.04 0 -6 4 154.20 6.28 0 6 -4 155.03 6.79 0 -6 4 162.90 6.65 0 6 -4 148.26 6.31 0 6 -4 152.69 6.39 0 6 -3 535.96 20.67 0 6 -3 519.62 20.33 0 -6 3 527.76 20.48 0 6 -3 486.89 20.22 0 6 -3 514.62 20.56 0 6 -2 123.19 5.04 0 6 -2 121.43 5.34 0 6 -2 111.00 5.43 0 6 -1 462.76 18.56 0 6 -1 460.40 18.71 0 6 0 127.54 5.44 0 6 0 129.84 5.54 0 -6 -1 205.44 8.69 0 -6 -1 239.64 9.02 0 6 1 220.78 8.93 0 -6 -1 219.85 8.67 0 -6 -2 427.39 16.94 0 6 2 427.40 17.10 0 -6 -2 437.60 17.15 0 6 2 419.91 16.98 0 6 2 414.19 17.11 0 -6 -2 418.02 16.97 0 -6 -3 103.59 4.45 0 6 3 97.18 4.51 0 -6 -3 118.02 4.62 0 -6 -3 104.32 4.37 0 6 3 99.11 4.69 0 6 3 101.87 4.35 0 -6 -4 4.80 1.33 0 6 4 5.16 0.99 0 6 4 4.97 1.99 0 -6 -4 5.32 1.18 0 6 4 7.31 1.42 0 6 5 17.41 2.64 0 -6 -5 16.18 1.64 0 -6 -5 17.19 1.61 0 6 6 0.70 2.76 0 -6 -6 1.23 1.60 0 -6 -6 0.44 1.45 0 -6 -7 14.46 1.80 0 -6 -7 17.39 2.11 0 6 7 17.45 1.58 0 6 7 19.47 3.60 0 -6 -8 9.21 2.18 0 6 8 11.52 3.96 0 -6 -8 8.12 1.78 0 6 8 9.77 1.49 0 -6 -9 13.67 2.46 0 -6 -9 15.14 1.98 0 6 9 17.06 4.55 0 6 9 13.88 1.67 0 6 10 70.07 3.43 0 -6 -10 66.63 4.04 0 6 10 67.24 5.98 0 -6 -10 66.08 3.64 0 -6 -11 1.80 2.18 0 6 11 3.76 1.81 0 6 11 6.98 5.33 0 -6 -11 5.04 2.77 0 6 12 15.25 2.19 0 -6 -12 15.48 3.23 0 6 12 15.56 6.06 0 6 13 10.77 2.39 0 6 13 -0.49 6.84 0 7 -14 11.17 3.54 0 7 -13 12.56 5.92 0 7 -13 13.45 3.28 0 7 -12 20.03 5.54 0 7 -12 13.39 2.96 0 7 -12 13.74 2.68 0 -7 12 14.44 3.08 0 -7 11 1.97 2.82 0 7 -11 2.58 2.09 0 7 -11 1.62 2.44 0 7 -11 1.17 4.75 0 7 -11 -0.81 2.30 0 7 -10 8.44 1.87 0 7 -10 11.65 4.49 0 -7 10 3.19 2.64 0 7 -10 9.71 2.26 0 7 -10 5.51 2.27 0 7 -9 6.29 2.15 0 7 -9 7.86 1.95 0 -7 9 5.31 2.66 0 7 -9 3.80 1.67 0 -7 8 -2.46 2.49 0 7 -8 -3.48 3.78 0 7 -8 -0.12 1.52 0 7 -8 -0.92 1.77 0 7 -8 -1.54 2.06 0 -7 7 160.18 6.65 0 7 -7 157.28 7.32 0 7 -7 142.12 6.11 0 7 -7 133.90 6.17 0 7 -6 95.93 4.31 0 -7 6 108.66 4.92 0 7 -6 91.47 4.30 0 7 -6 104.24 5.47 0 7 -5 504.00 21.33 0 7 -5 553.12 21.40 0 -7 5 553.21 21.65 0 7 -5 543.13 21.92 0 7 -5 534.75 21.75 0 7 -4 61.00 2.82 0 7 -4 54.42 2.63 0 -7 4 66.52 3.31 0 7 -4 67.06 3.57 0 7 -4 64.63 3.80 0 7 -3 9.55 0.60 0 7 -3 11.71 1.25 0 7 -3 15.78 2.14 0 7 -3 9.65 2.28 0 7 -2 53.45 2.56 0 7 -2 51.98 3.22 0 7 -2 58.46 3.20 0 7 -1 5.35 1.21 0 7 -1 4.42 1.71 0 7 0 15.71 1.70 0 7 0 16.48 1.52 0 7 1 217.24 9.13 0 -7 -1 220.09 8.87 0 7 1 237.30 9.23 0 7 2 184.27 7.53 0 -7 -2 174.07 7.27 0 -7 -2 177.36 7.30 0 7 2 182.73 7.34 0 7 2 182.24 7.55 0 -7 -2 185.39 7.64 0 7 3 23.09 1.53 0 7 3 26.35 2.25 0 -7 -3 26.15 1.54 0 -7 -3 25.50 1.62 0 -7 -3 24.66 2.07 0 7 3 25.83 1.90 0 7 4 106.73 4.55 0 -7 -4 109.41 4.62 0 -7 -4 101.11 4.36 0 -7 -4 99.93 4.45 0 7 4 100.55 4.92 0 7 4 93.38 4.09 0 7 4 103.49 4.25 0 -7 -5 3.88 1.72 0 7 5 4.85 2.64 0 7 5 1.33 0.44 0 7 5 2.53 1.91 0 -7 -5 3.48 1.51 0 -7 -6 85.80 4.06 0 7 6 83.27 5.09 0 -7 -6 86.94 4.12 0 7 7 104.82 4.42 0 -7 -7 95.33 4.57 0 -7 -7 99.21 4.73 0 7 7 93.13 5.87 0 7 8 5.90 3.96 0 -7 -8 4.75 2.06 0 7 8 6.37 1.48 0 -7 -8 3.67 1.78 0 7 9 11.24 1.64 0 -7 -9 11.97 2.41 0 7 9 10.84 4.55 0 -7 -9 15.03 2.06 0 -7 -10 5.78 2.07 0 -7 -10 3.83 2.56 0 7 10 7.95 4.97 0 7 10 4.99 1.74 0 7 11 5.13 1.90 0 -7 -11 5.07 2.81 0 7 11 8.02 5.60 0 -7 -12 9.01 3.32 0 7 12 10.35 6.09 0 7 12 10.99 2.23 0 8 -13 4.45 5.82 0 8 -12 -2.84 5.27 0 -8 12 -4.09 3.46 0 8 -12 1.83 2.75 0 8 -11 -0.24 3.69 0 -8 11 1.15 3.11 0 8 -11 -1.62 2.46 0 8 -11 -7.31 4.94 0 8 -11 1.10 2.51 0 8 -10 2.57 1.88 0 8 -10 2.43 2.45 0 8 -10 4.70 2.14 0 8 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1 7 -4 22.63 1.92 -1 -7 4 21.53 1.31 1 7 -4 18.81 2.48 -1 -7 4 22.06 2.00 1 7 -4 20.74 1.32 1 7 -4 27.14 3.36 1 7 -4 21.32 1.48 1 7 -3 94.09 4.05 -1 -7 3 99.83 4.04 1 7 -3 100.62 4.36 1 7 -3 83.89 5.36 1 7 -3 95.54 4.75 1 7 -3 97.43 4.10 1 7 -2 116.67 4.91 1 7 -2 123.56 5.14 1 7 -2 121.44 5.46 -1 -7 2 117.35 4.90 1 7 -2 123.73 4.93 1 7 -1 65.89 2.78 1 7 -1 63.69 2.98 -1 -7 1 64.58 2.78 1 7 -1 64.49 3.43 -1 -7 0 335.03 14.25 1 7 0 363.13 14.31 1 7 0 346.53 14.56 1 7 0 362.95 14.24 -1 -7 0 385.47 14.66 -1 -7 -1 2.24 1.87 1 7 1 -0.12 1.02 -1 -7 -1 1.18 1.08 1 7 1 1.04 0.60 1 7 1 2.06 0.90 -1 -7 -1 0.92 0.84 1 7 1 0.74 1.67 1 7 2 70.01 3.07 -1 -7 -2 71.15 3.16 -1 -7 -2 71.17 3.28 -1 -7 -2 78.50 3.78 1 7 2 72.08 3.58 -1 -7 -3 47.15 2.23 1 7 3 44.23 2.75 -1 -7 -3 49.07 2.80 -1 -7 -3 40.08 2.31 1 7 3 39.06 1.92 -1 -7 -4 120.30 5.18 1 7 4 102.14 4.67 -1 -7 -4 121.23 5.05 1 7 4 123.25 5.52 -1 -7 -4 110.95 4.89 1 7 4 126.28 5.31 1 7 5 183.96 7.71 -1 -7 -5 178.29 7.52 -1 -7 -5 172.83 7.52 -1 -7 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3.99 2 5 -14 15.98 3.72 2 5 -14 12.10 2.82 2 5 -14 15.58 3.90 -2 -5 14 9.03 2.74 -2 -5 14 8.61 2.83 2 5 -13 -4.30 3.24 2 5 -13 1.61 3.39 -2 -5 13 -3.18 2.32 2 5 -13 -0.56 2.46 2 5 -13 0.23 5.84 -2 -5 13 1.72 2.53 2 5 -13 1.14 2.41 2 5 -12 52.03 3.42 2 5 -12 48.03 3.95 -2 -5 12 44.67 3.20 -2 -5 12 51.27 3.31 2 5 -12 53.82 3.92 2 5 -12 52.19 6.31 2 5 -12 48.95 3.29 2 5 -11 7.23 2.60 -2 -5 11 -0.24 1.96 2 5 -11 -0.33 1.95 2 5 -11 3.57 3.00 2 5 -11 1.17 2.27 2 5 -11 4.57 5.27 -2 -5 11 3.77 2.03 2 5 -10 15.16 2.52 2 5 -10 18.72 2.91 -2 -5 10 15.98 2.11 2 5 -10 11.81 5.02 2 5 -10 14.10 2.28 -2 -5 10 19.48 2.02 2 5 -10 16.61 1.96 2 5 -9 32.10 2.73 2 5 -9 33.39 2.53 -2 -5 9 34.78 2.36 2 5 -9 34.94 3.06 -2 -5 9 32.21 2.28 2 5 -9 25.69 5.18 2 5 -9 30.42 2.19 2 5 -8 4.06 2.45 2 5 -8 -1.36 4.21 -2 -5 8 -0.04 1.53 2 5 -8 0.95 1.39 -2 -5 8 1.47 1.65 2 5 -8 4.08 1.78 2 5 -8 1.63 1.92 2 5 -7 10.41 1.32 2 5 -7 10.37 2.31 -2 -5 7 9.80 1.46 -2 -5 7 11.37 1.63 2 5 -7 16.56 4.35 2 5 -7 11.49 1.89 -2 -5 6 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39.71 4.32 -2 -6 5 37.28 2.15 -2 -6 4 0.18 1.14 2 6 -4 -1.46 1.30 2 6 -4 -0.57 1.32 -2 -6 4 -0.45 1.14 -2 -6 3 4.43 1.18 2 6 -3 5.46 1.20 -2 -6 3 4.74 1.00 2 6 -3 3.91 1.22 2 6 -3 4.98 0.58 2 6 -2 25.90 1.65 -2 -6 2 25.21 2.38 2 6 -2 27.57 1.68 -2 -6 2 22.32 1.63 2 6 -1 211.00 8.03 2 6 -1 190.55 8.03 -2 -6 1 190.92 8.05 2 6 -1 185.51 8.25 -2 -6 1 188.89 8.33 2 6 0 225.79 9.22 -2 -6 0 230.54 9.26 2 6 0 213.17 9.41 -2 -6 0 240.97 9.56 2 6 0 220.20 9.12 -2 -6 -1 0.78 1.77 -2 -6 -1 -0.25 1.25 2 6 1 1.27 0.82 2 6 1 0.16 1.74 -2 -6 -2 100.63 4.44 2 6 2 96.76 4.00 2 6 2 103.75 4.63 -2 -6 -2 101.69 4.63 -2 -6 -3 16.00 2.06 2 6 3 15.12 0.98 -2 -6 -3 14.73 1.73 2 6 3 16.01 2.23 -2 -6 -4 22.55 2.29 2 6 4 24.43 1.37 2 6 4 21.20 2.55 -2 -6 -4 19.87 1.95 -2 -6 -4 23.97 2.11 -2 -6 -5 31.02 2.54 2 6 5 29.70 1.73 -2 -6 -5 30.15 2.23 -2 -6 -5 35.14 2.58 2 6 6 38.76 2.14 -2 -6 -6 37.93 2.94 -2 -6 -6 36.51 2.66 2 6 6 38.97 3.82 -2 -6 -6 42.13 2.97 -2 -6 -7 137.59 6.53 -2 -6 -7 157.79 6.32 -2 -6 -7 144.91 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843.21 34.52 -4 -4 2 844.22 34.57 -4 -4 1 20.48 2.24 -4 -4 1 24.36 1.55 -4 -4 1 22.68 1.12 4 4 -1 26.51 2.10 -4 -4 1 24.91 2.24 4 4 -1 26.22 2.36 -4 -4 0 4.33 0.52 4 4 0 6.64 1.84 -4 -4 0 3.97 1.09 -4 -4 0 4.01 1.86 4 4 0 4.33 2.07 -4 -4 -1 51.85 2.29 -4 -4 -1 44.35 1.95 4 4 1 43.23 2.81 -4 -4 -1 40.32 2.93 -4 -4 -2 -0.01 0.73 -4 -4 -2 0.61 1.87 -4 -4 -2 0.56 1.06 4 4 2 0.74 1.97 -4 -4 -2 0.94 2.05 -4 -4 -3 122.89 5.02 -4 -4 -3 117.97 5.69 4 4 3 120.00 5.25 -4 -4 -3 116.72 5.69 -4 -4 -3 123.16 5.09 -4 -4 -4 270.71 10.95 4 4 4 250.32 10.56 -4 -4 -4 255.16 10.91 -4 -4 -4 255.09 10.34 -4 -4 -5 74.38 3.99 4 4 5 69.63 3.41 -4 -4 -5 62.60 3.85 -4 -4 -5 64.42 2.89 -4 -4 -6 22.87 2.75 4 4 6 23.14 2.27 -4 -4 -6 21.64 2.76 -4 -4 -6 24.17 1.35 -4 -4 -7 240.68 9.18 4 4 7 230.00 8.76 4 4 7 250.25 9.86 -4 -4 -7 232.53 9.13 -4 -4 -7 241.39 9.06 4 4 8 17.09 2.43 -4 -4 -8 16.26 3.03 4 4 8 11.13 4.14 -4 -4 -8 14.45 2.76 -4 -4 -8 17.08 3.07 -4 -4 -9 106.35 5.63 4 4 9 99.30 5.01 -4 -4 -9 91.23 5.24 4 4 9 91.23 6.89 -4 -4 -9 88.66 5.44 -4 -4 -9 105.96 4.70 -4 -4 -10 118.09 6.27 -4 -4 -10 108.17 5.92 4 4 10 104.59 5.59 4 4 10 97.82 7.47 -4 -4 -10 108.10 6.11 -4 -4 -10 117.62 5.33 -4 -4 -11 22.22 2.84 4 4 11 17.90 3.14 -4 -4 -11 13.61 3.92 4 4 12 -1.54 3.17 4 5 -14 -2.22 3.64 -4 -5 14 -0.22 2.53 4 5 -13 13.66 2.85 4 5 -13 26.06 3.65 -4 -5 13 18.93 2.53 -4 -5 13 18.30 3.06 4 5 -13 20.02 3.81 4 5 -12 8.14 2.43 4 5 -12 4.21 3.26 -4 -5 12 8.82 2.14 -4 -5 12 12.23 2.70 4 5 -12 12.31 6.30 4 5 -12 7.38 2.79 4 5 -12 10.53 3.34 4 5 -11 13.26 3.03 4 5 -11 13.41 2.68 -4 -5 11 9.02 1.89 -4 -5 11 10.91 2.64 4 5 -11 3.64 6.23 4 5 -11 11.49 3.18 4 5 -10 13.13 2.87 -4 -5 10 20.50 1.90 4 5 -10 24.05 2.62 -4 -5 10 15.87 2.59 4 5 -10 19.80 6.15 4 5 -10 16.91 3.03 -4 -5 9 123.06 5.40 4 5 -9 132.70 6.15 4 5 -9 116.63 8.26 4 5 -9 120.83 6.01 -4 -5 9 125.71 5.82 -4 -5 8 48.64 2.57 4 5 -8 53.88 3.50 4 5 -8 42.57 5.67 4 5 -8 51.65 3.37 -4 -5 8 52.21 3.16 4 5 -7 15.10 2.47 -4 -5 7 16.02 2.21 -4 -5 7 14.11 1.39 4 5 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9.49 0.93 -4 -5 -3 9.57 1.15 -4 -5 -3 10.44 2.46 -4 -5 -4 40.51 1.92 4 5 4 39.55 2.32 -4 -5 -4 32.20 3.11 -4 -5 -4 37.68 1.93 -4 -5 -4 31.57 3.09 -4 -5 -5 50.40 2.20 4 5 5 44.84 2.71 -4 -5 -5 45.41 3.47 -4 -5 -5 46.91 2.36 -4 -5 -5 45.74 3.44 -4 -5 -6 103.08 5.30 4 5 6 97.45 4.72 -4 -5 -6 98.99 5.26 -4 -5 -6 103.94 4.46 4 5 7 33.42 2.69 -4 -5 -7 39.05 3.37 4 5 7 40.41 4.71 -4 -5 -7 39.90 2.30 -4 -5 -7 31.76 3.15 -4 -5 -7 35.90 3.38 4 5 8 1.64 2.18 -4 -5 -8 4.05 2.90 -4 -5 -8 2.41 1.74 4 5 8 3.29 4.55 -4 -5 -8 -1.69 2.63 -4 -5 -8 3.88 2.96 4 5 9 3.10 2.39 -4 -5 -9 2.07 3.26 -4 -5 -9 4.08 2.06 4 5 9 3.76 4.78 -4 -5 -9 3.37 2.85 -4 -5 -9 4.29 3.24 -4 -5 -10 7.45 2.30 4 5 10 6.44 2.66 -4 -5 -10 7.14 3.56 4 6 -13 7.26 2.75 -4 -6 13 7.93 2.98 4 6 -13 11.11 3.61 4 6 -12 11.96 2.50 4 6 -12 9.08 3.44 -4 -6 12 12.70 2.35 -4 -6 12 8.20 2.80 4 6 -12 17.01 6.99 4 6 -12 13.55 3.41 4 6 -11 37.96 3.79 -4 -6 11 39.34 2.85 4 6 -11 48.01 3.53 -4 -6 11 40.55 3.30 4 6 -11 45.90 6.62 4 6 -11 42.77 3.92 4 6 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7.44 -4 -7 10 63.52 3.81 4 7 -9 27.44 3.40 -4 -7 9 27.31 2.33 4 7 -9 25.75 2.83 -4 -7 9 28.51 2.76 4 7 -9 13.69 6.23 4 7 -9 29.80 3.05 4 7 -8 -2.08 2.89 -4 -7 8 -0.26 1.70 4 7 -8 -1.25 2.23 -4 -7 8 -1.82 2.17 4 7 -8 1.97 5.48 4 7 -8 -0.58 2.55 4 7 -7 15.27 3.07 -4 -7 7 16.89 2.28 -4 -7 7 14.62 1.78 4 7 -7 19.72 2.39 4 7 -7 18.33 5.74 4 7 -7 18.94 2.67 4 7 -6 9.67 2.73 -4 -7 6 7.90 2.14 4 7 -6 9.74 2.11 -4 -7 6 5.77 1.38 4 7 -6 3.97 2.27 -4 -7 5 3.20 2.00 4 7 -5 -0.69 1.99 4 7 -5 1.94 1.98 4 7 -5 3.70 2.63 -4 -7 4 8.08 2.10 -4 -7 4 12.27 2.95 4 7 -4 8.48 1.93 4 7 -4 6.63 2.08 4 7 -4 6.88 2.52 4 7 -3 11.73 1.91 4 7 -3 9.16 1.99 4 7 -3 10.55 2.57 -4 -7 3 8.60 2.09 4 7 -2 2.15 1.92 -4 -7 2 3.78 2.06 4 7 -1 111.12 5.19 -4 -7 1 104.17 5.29 -4 -7 1 121.50 5.77 4 7 0 228.93 9.73 -4 -7 0 220.54 9.82 4 7 0 224.33 9.92 -4 -7 0 244.07 10.04 -4 -7 -1 72.24 4.10 4 7 1 77.55 4.34 -4 -7 -1 73.63 4.39 -4 -7 -2 53.87 3.85 -4 -7 -2 65.22 3.76 4 7 2 60.13 4.13 -4 -7 -3 6.45 2.61 -4 -7 -3 3.77 2.55 4 7 3 4.33 3.03 -4 -7 -4 4.56 2.79 -4 -7 -4 1.10 2.54 -4 -7 -5 26.61 3.22 4 7 5 27.15 1.96 -4 -7 -5 25.79 3.17 -4 -7 -6 -0.95 2.97 4 7 6 1.99 1.83 -4 -7 -6 -2.24 2.94 -4 -7 -6 2.43 2.56 -4 -7 -7 -0.22 3.17 4 7 7 -2.45 4.73 -4 -7 -7 4.29 2.73 -4 -7 -7 3.06 3.08 -4 -7 -8 5.90 3.40 4 7 8 1.77 4.83 -4 -7 -8 2.09 2.86 -4 -7 -8 6.49 3.44 -4 -7 -9 -0.12 3.78 4 8 -11 6.06 6.83 4 8 -11 -1.84 3.11 -4 -8 10 24.42 2.90 4 8 -10 30.33 7.09 4 8 -10 27.98 3.33 4 8 -9 9.71 3.40 4 8 -9 6.13 2.56 -4 -8 9 8.01 2.51 4 8 -9 -0.24 6.38 4 8 -9 8.53 2.82 4 8 -8 29.20 3.60 4 8 -8 32.25 2.87 -4 -8 8 30.44 2.76 4 8 -8 27.18 6.42 4 8 -8 34.04 3.08 4 8 -7 27.30 3.37 -4 -8 7 23.49 2.46 4 8 -7 22.75 2.63 4 8 -7 22.94 5.99 4 8 -7 26.68 2.70 -4 -8 6 4.30 2.09 4 8 -6 4.20 2.20 4 8 -6 5.08 2.16 4 8 -6 3.99 2.94 4 8 -5 116.68 5.46 -4 -8 5 113.58 5.41 4 8 -5 109.79 5.94 4 8 -5 122.37 5.43 -4 -8 4 -0.86 2.01 4 8 -4 3.03 2.03 4 8 -4 0.57 1.97 4 8 -4 0.45 2.72 4 8 -3 69.28 3.83 -4 -8 3 72.84 3.86 4 8 -3 77.65 3.76 4 8 -2 67.14 3.66 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2.32 -5 7 -8 2.94 2.72 5 -7 8 2.67 3.69 -5 7 -8 8.08 2.52 5 -7 8 3.60 4.39 -5 7 -8 9.15 2.53 -5 7 -9 11.72 2.74 5 -7 9 11.72 5.28 -5 7 -9 9.05 2.76 -5 7 -10 -0.09 2.77 -5 7 -10 5.45 2.97 5 -6 -13 18.78 6.40 -5 6 12 6.60 2.85 5 -6 -12 5.35 5.87 5 -6 -12 1.09 3.58 -5 6 11 139.93 6.43 -5 6 11 151.48 6.87 5 -6 -11 137.75 8.79 5 -6 -11 153.58 7.32 -5 6 10 40.18 2.69 -5 6 10 47.92 3.29 5 -6 -10 37.09 5.59 -5 6 10 38.50 3.06 5 -6 -10 42.75 3.72 -5 6 9 31.64 2.83 -5 6 9 37.12 2.94 5 -6 -9 38.26 4.98 5 -6 -9 31.85 3.34 -5 6 9 36.41 2.54 -5 6 8 3.68 2.28 5 -6 -8 0.15 4.37 5 -6 -8 2.16 2.66 5 -6 -7 164.11 7.55 5 -6 -7 174.61 8.63 -5 6 7 166.67 7.34 5 -6 -6 75.27 4.15 5 -6 -6 91.59 5.69 -5 6 6 75.82 3.99 -5 6 5 11.76 2.06 5 -6 -5 7.30 3.74 5 -6 -5 11.22 2.30 -5 6 4 8.28 1.92 5 -6 -4 3.17 3.32 5 -6 -4 9.80 2.24 -5 6 4 6.87 0.91 5 -6 -3 42.07 4.00 5 -6 -3 36.84 2.74 -5 6 3 39.43 2.68 -5 6 3 38.40 2.22 5 -6 -2 60.13 3.32 -5 6 2 61.22 3.33 5 -6 -1 201.16 8.87 -5 6 1 219.61 8.93 5 -6 0 145.50 6.44 -5 6 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2.56 -6 7 -8 0.34 2.64 -6 7 -8 1.27 2.77 -6 7 -9 3.26 2.89 6 -6 -12 13.32 6.49 -6 6 11 27.79 3.38 -6 6 11 33.62 2.75 6 -6 -11 30.29 6.36 6 -6 -11 23.53 3.97 -6 6 10 0.36 2.23 -6 6 10 -4.16 2.90 6 -6 -10 2.96 3.32 6 -6 -9 73.47 4.61 6 -6 -9 65.02 6.77 -6 6 9 69.57 3.98 -6 6 9 74.64 4.25 -6 6 8 27.72 2.83 6 -6 -8 16.13 5.42 6 -6 -8 22.16 3.19 6 -6 -7 128.15 6.21 6 -6 -7 124.30 7.57 -6 6 7 124.98 5.99 6 -6 -6 66.84 4.19 6 -6 -6 66.39 5.94 -6 6 6 72.90 3.93 -6 6 5 8.94 2.36 6 -6 -5 10.36 4.26 6 -6 -5 9.08 2.60 -6 6 4 17.27 2.39 6 -6 -4 16.61 4.32 6 -6 -4 14.51 2.43 -6 6 4 11.98 1.37 -6 6 3 26.54 2.61 -6 6 3 26.51 3.52 6 -6 -3 28.22 2.64 -6 6 3 24.11 1.93 -6 6 2 6.31 3.03 6 -6 -2 9.53 2.32 -6 6 2 3.23 1.99 -6 6 2 8.34 2.40 6 -6 -1 -2.07 1.98 -6 6 1 0.66 3.01 -6 6 1 -0.92 2.35 6 -6 0 107.18 4.98 -6 6 0 93.77 5.41 -6 6 0 97.30 5.02 6 -6 1 18.01 2.47 -6 6 -1 23.35 3.14 -6 6 -1 19.97 2.67 6 -6 2 130.79 6.10 -6 6 -2 130.08 6.54 -6 6 -2 132.06 6.29 -6 6 -3 27.85 3.19 -6 6 -3 25.58 2.94 -6 6 -4 0.69 2.69 -6 6 -4 1.17 2.67 6 -6 4 0.41 3.18 -6 6 -5 129.25 6.20 -6 6 -5 119.33 5.98 6 -6 5 116.01 6.47 -6 6 -6 7.42 2.90 -6 6 -6 9.28 2.68 6 -6 6 3.18 3.95 -6 6 -7 4.88 2.84 -6 6 -7 4.77 2.75 -6 6 -7 6.73 2.65 -6 6 -8 7.68 3.04 6 -6 8 7.80 4.81 -6 6 -8 12.53 2.84 -6 6 -9 84.10 5.16 -6 6 -9 83.96 4.80 6 -6 9 78.50 7.08 6 -5 -12 -3.71 6.82 -6 5 12 0.42 2.28 -6 5 11 5.96 2.89 -6 5 11 0.56 2.25 6 -5 -11 0.22 6.29 6 -5 -11 1.47 3.49 -6 5 10 13.31 2.82 -6 5 10 13.95 2.25 -6 5 10 11.54 2.45 6 -5 -10 20.88 6.19 6 -5 -10 9.49 3.28 -6 5 9 4.63 2.26 -6 5 9 2.85 2.55 6 -5 -9 6.69 5.68 6 -5 -9 2.99 3.05 -6 5 9 1.53 2.30 -6 5 8 7.21 2.25 -6 5 8 5.07 2.46 -6 5 8 9.00 2.37 6 -5 -8 11.85 5.33 6 -5 -8 5.16 2.82 -6 5 7 0.86 2.25 -6 5 7 2.93 2.41 6 -5 -7 1.47 5.04 6 -5 -7 1.51 2.63 -6 5 6 1.44 2.38 6 -5 -6 1.68 4.53 6 -5 -6 4.20 2.57 -6 5 5 5.39 1.02 -6 5 5 7.47 2.36 6 -5 -5 5.45 4.50 6 -5 -5 12.78 2.57 -6 5 4 6.17 2.31 6 -5 -4 5.36 2.35 -6 5 4 7.11 1.34 6 -5 -3 334.83 13.56 -6 5 3 335.67 13.61 -6 5 3 315.01 13.22 6 -5 -2 706.12 28.82 -6 5 2 681.73 29.07 -6 5 2 744.37 28.90 -6 5 2 709.85 28.62 6 -5 -1 1.73 2.20 -6 5 1 6.84 2.77 -6 5 1 -0.06 2.24 -6 5 1 1.10 2.33 6 -5 0 88.12 4.57 -6 5 0 87.77 4.96 -6 5 0 96.95 4.79 6 -5 1 74.46 4.23 -6 5 -1 81.20 4.69 -6 5 -1 81.81 4.41 6 -5 2 52.55 3.50 -6 5 -2 54.54 3.91 -6 5 -2 61.71 3.82 -6 5 -3 1.67 2.66 -6 5 -3 7.33 2.74 -6 5 -4 7.40 2.78 -6 5 -4 2.23 2.65 -6 5 -5 20.88 3.04 -6 5 -5 15.30 2.89 6 -5 5 19.30 3.70 -6 5 -6 11.96 2.73 -6 5 -6 9.55 2.81 6 -5 6 10.36 3.86 -6 5 -7 0.27 2.65 6 -5 7 -3.59 3.51 -6 5 -7 -0.10 2.96 6 -5 7 -0.75 4.35 -6 5 -8 13.57 3.28 6 -5 8 12.48 4.95 -6 5 -8 11.16 2.82 -6 5 -9 10.31 3.44 6 -5 9 8.98 5.69 -6 5 -9 5.52 2.96 -6 4 13 4.69 2.41 6 -4 -12 16.03 7.00 -6 4 12 5.90 2.31 -6 4 11 3.54 2.35 -6 4 11 2.91 2.89 -6 4 11 3.59 2.34 6 -4 -11 6.84 6.45 6 -4 -11 5.12 3.37 -6 4 10 -1.65 2.62 -6 4 10 2.72 1.92 6 -4 -10 -7.22 6.05 -6 4 10 0.29 2.25 6 -4 -10 -0.57 3.19 -6 4 9 4.92 2.25 -6 4 9 10.56 2.51 -6 4 9 5.55 2.04 6 -4 -9 -0.43 5.76 6 -4 -9 5.57 2.92 -6 4 8 -0.68 2.10 -6 4 8 0.43 2.49 6 -4 -8 -4.73 5.47 -6 4 8 0.22 2.25 6 -4 -8 1.30 2.78 -6 4 7 179.46 7.75 6 -4 -7 166.92 7.96 6 -4 -7 179.22 9.50 -6 4 7 177.44 7.86 6 -4 -6 300.76 12.52 6 -4 -6 292.45 13.78 -6 4 6 289.82 12.44 -6 4 5 20.90 1.54 -6 4 5 19.63 2.63 6 -4 -5 13.56 2.61 6 -4 -4 70.83 3.97 -6 4 4 65.83 3.91 -6 4 4 70.57 3.29 6 -4 -3 54.53 3.37 -6 4 3 56.98 3.57 -6 4 3 52.10 2.85 6 -4 -2 85.71 4.46 -6 4 2 77.11 4.84 -6 4 2 92.00 4.62 -6 4 2 88.78 4.17 6 -4 -1 182.33 8.24 -6 4 1 179.63 8.51 -6 4 1 200.10 8.42 -6 4 1 192.56 8.16 6 -4 0 111.85 5.40 -6 4 0 110.81 5.73 -6 4 0 114.84 5.61 -6 4 0 113.58 5.49 6 -4 1 92.97 4.69 -6 4 -1 89.44 5.00 -6 4 -1 83.85 4.79 -6 4 -1 94.58 4.91 6 -4 2 1.51 2.37 -6 4 -2 3.19 2.75 -6 4 -2 3.30 2.53 6 -4 3 5.03 2.39 -6 4 -3 1.02 2.66 -6 4 -3 0.58 2.70 -6 4 -4 3.76 2.56 -6 4 -4 0.28 2.59 -6 4 -5 3.97 2.61 -6 4 -5 9.12 2.76 -6 4 -6 29.89 2.99 -6 4 -6 22.41 3.19 6 -4 6 26.83 4.30 -6 4 -7 18.73 2.96 6 -4 7 24.85 3.66 -6 4 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5.98 6.62 -8 5 7 31.09 3.76 8 -5 -7 38.54 6.86 8 -5 -7 35.70 3.85 8 -5 -6 98.68 5.89 8 -5 -6 113.86 8.61 -8 5 6 120.06 5.99 -8 5 5 6.96 3.23 -8 5 5 4.58 4.20 8 -5 -5 8.83 3.16 -8 5 4 15.14 3.37 -8 5 4 10.96 4.11 8 -5 -4 14.66 3.16 -8 5 3 44.39 4.64 8 -5 -3 51.31 3.87 -8 5 3 42.21 3.00 8 -5 -2 6.08 2.94 -8 5 2 8.09 3.73 -8 5 2 7.07 2.43 8 -5 -1 44.10 3.75 -8 5 1 50.40 4.45 -8 5 1 37.74 3.32 8 -5 0 130.73 6.31 -8 5 0 134.28 6.67 -8 5 0 106.46 6.06 8 -5 1 79.76 4.83 -8 5 -1 74.01 5.13 -8 5 -1 82.30 5.14 -8 5 -1 72.70 4.86 8 -5 2 8.29 3.24 -8 5 -2 4.51 3.54 -8 5 -2 2.40 3.56 -8 5 -2 5.26 3.66 -8 5 -3 7.01 3.61 -8 5 -3 9.14 3.97 -8 5 -4 4.56 3.64 -8 5 -4 0.61 4.21 8 -5 5 3.69 4.68 8 -4 -9 31.06 7.73 -8 4 8 5.95 3.46 8 -4 -8 14.50 6.83 8 -4 -7 119.11 6.23 -8 4 7 102.35 5.74 8 -4 -7 120.48 8.89 -8 4 7 118.26 6.10 -8 4 7 112.19 5.74 -8 4 6 12.32 3.36 8 -4 -6 5.54 3.22 -8 4 5 2.03 3.32 -8 4 5 -3.07 3.88 8 -4 -5 2.26 3.08 -8 4 4 3.93 2.14 -8 4 4 6.61 3.82 8 -4 -4 10.04 3.07 -8 4 4 4.24 3.12 -8 4 3 6.29 3.77 8 -4 -3 6.82 2.98 -8 4 3 7.02 3.33 -8 4 3 5.51 2.30 8 -4 -2 66.14 4.32 -8 4 2 62.40 4.89 -8 4 2 76.28 4.74 -8 4 2 71.20 4.05 8 -4 -1 6.27 3.01 -8 4 1 6.78 3.55 -8 4 1 7.37 3.26 -8 4 1 4.24 2.65 8 -4 0 -2.88 3.09 -8 4 0 -2.00 3.45 -8 4 0 6.77 3.44 -8 4 0 4.25 2.93 8 -4 1 1.59 3.09 -8 4 -1 2.85 3.29 -8 4 -1 3.78 3.40 -8 4 -1 -4.39 3.13 8 -4 2 38.93 3.79 -8 4 -2 37.74 3.96 -8 4 -2 35.00 4.06 -8 4 -2 37.44 4.04 -8 4 -3 43.97 4.00 -8 4 -3 43.52 4.37 -8 4 -3 40.19 4.53 -8 4 -4 0.92 3.79 -8 4 -4 8.54 4.14 8 -3 -9 85.95 8.56 -8 3 8 1.28 3.50 -8 3 8 9.39 2.90 8 -3 -7 99.36 5.70 -8 3 7 106.86 5.32 8 -3 -7 107.96 8.61 -8 3 7 109.40 5.76 -8 3 7 90.48 5.27 -8 3 6 21.87 3.59 -8 3 6 19.42 2.98 8 -3 -6 17.58 3.42 -8 3 5 32.46 3.69 -8 3 5 30.18 2.63 8 -3 -5 27.24 3.42 -8 3 4 19.04 2.58 -8 3 4 22.15 3.93 8 -3 -4 26.45 3.39 -8 3 4 19.69 3.43 -8 3 3 -1.35 3.58 8 -3 -3 1.49 2.86 -8 3 3 -2.12 3.25 -8 3 3 -0.73 2.47 8 -3 -2 5.74 2.81 -8 3 2 11.31 3.52 -8 3 2 11.65 3.28 -8 3 2 8.21 2.62 8 -3 -1 7.27 2.98 -8 3 1 8.76 3.56 -8 3 1 5.55 3.23 -8 3 1 4.11 2.72 8 -3 0 0.76 3.02 -8 3 0 3.78 3.27 -8 3 0 0.37 3.32 -8 3 0 2.39 2.96 8 -3 1 3.88 3.07 -8 3 -1 5.60 3.25 -8 3 -1 6.28 3.46 -8 3 -1 3.04 3.06 8 -3 2 0.22 3.16 -8 3 -2 2.74 3.17 -8 3 -2 -1.25 3.54 -8 3 -2 -0.91 3.50 8 -3 3 -0.70 3.44 -8 3 -3 0.51 3.14 -8 3 -3 -3.28 3.59 -8 3 -3 2.64 3.57 -8 3 -4 90.47 5.32 -8 3 -4 90.05 5.92 -8 3 -4 94.40 6.03 -8 2 9 8.89 2.62 8 -2 -9 9.97 7.69 -8 2 8 42.50 4.07 -8 2 8 31.24 3.13 8 -2 -8 41.50 7.85 -8 2 7 30.13 3.81 -8 2 7 34.25 3.10 -8 2 7 32.64 3.20 8 -2 -7 36.20 3.74 -8 2 6 1.76 3.30 -8 2 6 1.19 2.46 -8 2 6 1.50 2.62 8 -2 -6 -0.45 3.05 8 -2 -5 100.57 5.75 -8 2 5 117.68 6.00 -8 2 5 108.62 5.27 -8 2 4 21.23 2.70 -8 2 4 24.45 3.79 8 -2 -4 22.35 3.29 -8 2 4 27.71 3.60 -8 2 3 -1.37 3.37 8 -2 -3 -0.22 2.89 -8 2 3 3.23 3.14 -8 2 3 5.50 2.58 -8 2 2 4.19 3.27 8 -2 -2 3.63 2.88 -8 2 2 0.95 3.18 -8 2 2 4.22 2.64 8 -2 -1 25.01 3.21 -8 2 1 19.81 3.53 -8 2 1 27.48 3.78 -8 2 1 22.86 3.12 8 -2 0 31.51 3.53 -8 2 0 31.28 3.62 -8 2 0 34.47 3.94 -8 2 0 32.19 3.46 8 -2 1 27.35 3.47 -8 2 -1 27.52 3.55 -8 2 -1 25.05 3.84 -8 2 -1 28.10 3.53 8 -2 2 8.25 3.16 -8 2 -2 6.82 3.13 -8 2 -2 6.32 3.55 8 -2 3 18.08 3.57 -8 2 -3 17.38 3.26 -8 2 -3 12.57 3.84 -8 2 -3 16.49 3.80 -8 2 -4 1.64 3.02 -8 2 -4 -1.43 3.96 -8 2 -5 -4.55 3.03 -8 1 10 25.81 2.90 -8 1 9 1.12 2.47 -8 1 8 11.47 2.51 8 -1 -8 27.61 7.71 -8 1 7 -0.96 2.44 -8 1 7 -2.01 2.45 8 -1 -7 3.01 3.08 -8 1 6 3.35 3.29 -8 1 6 2.60 2.65 -8 1 6 -0.36 2.32 8 -1 -6 -0.57 3.07 -8 1 5 18.04 2.80 -8 1 5 22.17 2.83 -8 1 5 20.77 3.73 8 -1 -5 14.39 3.11 -8 1 5 19.51 3.38 8 -1 -4 86.54 4.89 -8 1 4 79.62 5.11 -8 1 4 85.60 5.18 -8 1 4 77.07 4.47 -8 1 4 86.93 4.58 -8 1 3 40.01 3.33 -8 1 3 40.61 3.81 8 -1 -3 39.82 3.64 -8 1 3 36.14 3.87 8 -1 -2 75.71 4.70 -8 1 2 82.74 4.97 -8 1 2 79.90 5.04 -8 1 2 86.99 4.72 8 -1 -1 26.99 3.28 -8 1 1 25.33 3.46 -8 1 1 28.56 3.72 -8 1 1 30.05 3.36 8 -1 0 0.34 3.11 -8 1 0 3.82 2.97 -8 1 0 3.38 3.33 -8 1 0 4.59 3.14 8 -1 1 17.28 3.26 -8 1 -1 15.17 3.12 -8 1 -1 16.99 3.55 8 -1 2 4.48 3.13 -8 1 -2 0.35 2.84 -8 1 -2 3.68 3.50 -8 1 -2 -1.48 3.51 8 -1 3 31.52 3.81 -8 1 -3 28.87 3.31 -8 1 -3 28.74 4.13 -8 1 -3 27.21 3.98 -8 1 -4 39.84 3.55 -8 1 -4 46.00 4.62 -8 1 -5 23.89 3.09 -8 1 -6 18.94 3.06 -8 0 10 8.61 2.26 -8 0 9 22.66 2.56 -8 0 8 18.47 2.45 -8 0 7 3.88 2.65 -8 0 7 -1.00 2.34 -8 0 6 1.92 2.82 -8 0 6 -0.32 2.18 -8 0 6 -1.14 2.37 -8 0 5 10.31 2.81 -8 0 5 3.27 2.27 -8 0 5 8.23 2.43 -8 0 5 3.88 3.16 -8 0 4 5.86 2.81 -8 0 4 4.90 2.40 -8 0 4 7.62 3.21 -8 0 3 6.99 2.81 -8 0 3 3.48 2.52 -8 0 3 9.95 3.05 -8 0 2 2.40 2.88 -8 0 2 2.13 3.09 8 0 -2 4.67 2.93 8 0 -1 -0.11 3.00 -8 0 1 0.09 2.87 -8 0 1 0.28 3.09 8 0 0 5.68 3.22 -8 0 0 1.31 2.79 8 0 1 1.01 3.16 -8 0 -1 2.88 2.70 -8 0 -1 7.93 3.45 8 0 2 85.42 5.23 -8 0 -2 85.22 5.37 -8 0 -3 49.99 4.68 -8 0 -3 47.61 4.54 -8 0 -4 2.84 2.57 -8 0 -5 1.22 2.58 -8 -1 9 17.73 2.27 -8 -1 8 12.27 2.16 8 1 -8 14.27 3.09 -8 -1 7 13.15 3.46 -8 -1 7 9.20 3.08 -8 -1 7 12.10 2.15 8 1 -7 14.50 3.43 -8 -1 7 10.82 2.73 -8 -1 6 1.48 3.19 -8 -1 6 5.20 3.08 8 1 -6 5.72 3.18 -8 -1 6 5.61 2.38 -8 -1 6 5.71 2.03 -8 -1 5 -2.08 3.12 -8 -1 5 -1.02 2.04 -8 -1 5 2.77 2.94 -8 -1 5 2.62 2.33 8 1 -5 2.89 3.04 -8 -1 5 -0.25 3.22 -8 -1 4 8.69 3.01 -8 -1 4 5.41 2.12 -8 -1 4 9.12 3.06 -8 -1 4 5.88 2.32 -8 -1 4 5.11 3.27 -8 -1 3 22.89 3.20 -8 -1 3 25.84 2.73 -8 -1 3 22.48 3.24 -8 -1 3 24.67 3.69 -8 -1 2 56.89 4.06 -8 -1 2 54.73 3.80 -8 -1 2 49.81 4.28 -8 -1 2 45.93 3.43 -8 -1 1 18.15 2.62 -8 -1 1 15.62 2.80 -8 -1 1 18.08 3.48 -8 -1 0 9.65 2.54 -8 -1 0 6.59 2.60 -8 -1 0 6.02 3.48 -8 -1 0 7.72 3.31 -8 -1 -1 96.04 4.92 -8 -1 -1 92.49 5.61 -8 -1 -2 9.73 2.48 -8 -1 -2 14.86 3.73 -8 -1 -3 2.50 2.24 -8 -1 -3 1.19 3.66 8 2 -8 25.47 3.51 -8 -2 7 -1.03 3.24 -8 -2 7 -0.09 1.75 8 2 -7 -0.62 3.19 -8 -2 6 25.30 3.79 -8 -2 6 27.21 3.56 -8 -2 6 22.69 2.22 -8 -2 6 26.67 3.27 8 2 -6 33.32 3.68 -8 -2 6 26.74 3.04 8 2 -6 22.84 3.55 -8 -2 5 11.71 3.39 -8 -2 5 8.40 3.01 8 2 -5 7.29 3.14 -8 -2 5 8.15 2.43 -8 -2 5 8.33 1.89 -8 -2 5 7.09 3.35 -8 -2 4 -3.22 3.19 -8 -2 4 -1.21 1.85 -8 -2 4 2.48 2.77 8 2 -4 2.65 3.23 -8 -2 4 1.38 2.23 -8 -2 4 -1.77 3.45 -8 -2 3 31.32 2.55 -8 -2 3 42.61 3.79 -8 -2 3 36.11 3.24 8 2 -3 39.80 3.75 -8 -2 3 32.83 2.80 -8 -2 3 37.97 4.01 -8 -2 2 22.48 2.76 8 2 -2 15.78 3.16 -8 -2 2 16.62 2.45 -8 -2 2 15.86 3.63 -8 -2 1 30.37 3.62 8 2 -1 30.12 3.60 -8 -2 1 26.23 2.77 -8 -2 1 26.67 2.65 -8 -2 1 32.51 4.01 -8 -2 0 72.47 4.01 8 2 0 70.73 4.82 -8 -2 0 76.13 5.18 -8 -2 0 79.39 4.95 -8 -2 0 74.31 4.18 8 2 1 3.51 3.25 -8 -2 -1 8.53 2.44 -8 -2 -1 3.27 3.72 -8 -2 -1 14.13 3.66 -8 -2 -2 1.53 2.28 -8 -2 -2 4.57 3.59 -8 -2 -3 -1.32 2.36 8 3 -8 16.52 3.55 -8 -3 7 63.84 4.71 8 3 -7 61.21 4.61 -8 -3 6 3.55 3.68 -8 -3 6 -0.74 3.54 8 3 -6 1.58 3.42 -8 -3 5 1.66 3.55 8 3 -5 1.78 3.39 -8 -3 5 0.93 2.41 8 3 -5 -2.07 3.58 -8 -3 5 -0.63 3.46 -8 -3 4 -5.00 3.58 8 3 -4 2.32 3.11 -8 -3 4 -0.07 2.52 -8 -3 4 -2.30 3.52 -8 -3 3 13.89 3.39 8 3 -3 5.68 3.09 -8 -3 3 11.66 2.43 -8 -3 3 8.37 3.60 -8 -3 2 1.93 3.29 8 3 -2 -2.03 3.22 -8 -3 2 0.75 2.26 -8 -3 2 2.27 3.47 -8 -3 1 1.33 3.51 8 3 -1 2.48 3.28 -8 -3 1 1.39 2.12 -8 -3 1 0.53 3.62 -8 -3 0 10.92 3.64 8 3 0 4.32 3.37 -8 -3 0 4.38 2.20 -8 -3 0 3.05 3.61 -8 -3 -1 9.62 3.83 -8 -3 -1 3.42 2.17 -8 -3 -2 8.62 2.26 8 4 -8 6.12 3.67 -8 -4 7 8.78 3.91 8 4 -7 0.63 3.70 -8 -4 6 2.48 3.68 8 4 -6 7.46 3.78 -8 -4 5 2.79 3.75 -8 -4 5 2.82 2.49 8 4 -5 -0.11 3.76 -8 -4 4 0.73 3.82 -8 -4 4 -0.14 2.35 8 4 -4 6.52 3.94 -8 -4 4 5.83 3.70 -8 -4 3 11.20 3.79 8 4 -3 9.18 3.27 -8 -4 3 12.64 2.46 -8 -4 3 8.99 3.73 -8 -4 2 2.10 3.67 8 4 -2 1.40 3.39 -8 -4 2 0.20 2.41 -8 -4 2 0.39 3.76 -8 -4 1 76.27 4.19 -8 -4 1 67.21 5.16 -8 -4 1 80.55 5.42 -8 -4 0 11.86 2.54 -8 -4 -1 8.90 2.38 -8 -5 3 0.61 2.44 -8 -5 2 9.14 2.41 -8 -5 1 1.78 2.36 -8 -5 0 3.70 2.38 -8 -6 2 1.10 2.59 -9 5 -1 -4.06 3.61 -9 5 -2 -3.21 3.81 9 -4 -7 5.01 7.65 -9 4 1 17.23 3.43 -9 4 0 12.83 3.51 -9 4 -1 -3.44 3.66 -9 4 -2 -6.79 3.84 -9 3 5 4.75 4.22 -9 3 4 5.10 4.18 -9 3 3 10.74 4.04 -9 3 2 14.60 4.13 -9 3 2 13.38 3.22 -9 3 1 8.50 3.78 -9 3 1 8.07 3.26 -9 3 0 30.04 4.02 -9 3 0 31.95 3.84 -9 3 -1 37.02 4.17 -9 2 6 5.12 2.91 -9 2 6 5.90 4.24 -9 2 5 8.70 4.09 -9 2 4 23.12 4.17 -9 2 3 -3.41 3.02 -9 2 3 4.07 4.00 -9 2 2 11.50 3.86 -9 2 2 7.63 3.21 -9 2 1 2.19 3.70 -9 2 1 3.99 3.34 -9 2 0 2.44 3.55 -9 2 0 6.29 3.56 -9 2 -1 23.08 3.82 -9 2 -1 24.99 3.86 -9 2 -2 1.45 3.43 -9 1 7 -0.54 2.77 -9 1 6 3.10 2.73 -9 1 6 4.08 4.04 -9 1 5 1.43 2.81 -9 1 5 -2.36 3.91 -9 1 4 1.11 3.01 -9 1 4 -2.61 3.65 -9 1 3 4.78 3.23 -9 1 3 5.32 3.70 -9 1 2 -3.94 3.39 -9 1 2 -1.22 3.55 -9 1 1 1.91 3.44 -9 1 1 3.06 3.56 -9 1 0 10.57 3.43 -9 1 0 3.41 3.70 -9 1 -1 44.00 3.97 -9 1 -1 44.66 4.61 -9 1 -2 13.31 3.30 -9 0 6 -0.12 3.81 -9 0 6 4.92 2.75 -9 0 5 -5.12 3.34 -9 0 5 -2.12 2.63 -9 0 5 0.80 3.83 -9 0 4 17.34 3.45 -9 0 4 18.35 3.80 -9 0 3 1.50 3.20 -9 0 3 6.75 3.46 -9 0 2 -2.23 3.49 -9 0 2 1.51 3.35 -9 0 1 1.06 3.27 -9 0 1 -2.05 3.67 -9 0 0 126.95 7.10 -9 -1 5 4.99 3.59 -9 -1 4 6.86 3.62 -9 -1 3 3.87 3.52 -9 -1 2 7.26 3.74 -9 -1 1 31.84 4.12 -9 -2 6 17.90 3.94 -9 -2 5 11.19 4.06 -9 -2 4 0.11 3.82 -9 -2 3 3.40 3.73 0 0 0 0.00 0.00 TITL PS_h4mer_HMMH in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 7.047945 10.158356 11.689391 91.4017 99.6757 96.9970 ZERR 4.00 0.000248 0.000383 0.000417 0.0030 0.0030 0.0030 LATT 1 SFAC C H N O UNIT 44.00 40.00 4.00 4.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 92648 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8797(2) 0.56551(18) 0.33346(18) 0.0487(4) Uani 1 1 d . . . . . H1 H 0.873923 0.571092 0.416590 0.073 Uiso 1 1 calc R U . . . H2 H 0.935884 0.651508 0.309847 0.073 Uiso 1 1 calc R U . . . H3 H 0.960597 0.497336 0.318262 0.073 Uiso 1 1 calc R U . . . C2 C 0.6795(2) 0.52981(14) 0.26587(13) 0.0333(3) Uani 1 1 d . . . . . C3 C 0.5615(2) 0.64377(14) 0.22494(12) 0.0291(3) Uani 1 1 d . . . . . C4 C 0.56149(18) 0.73319(12) 0.33337(11) 0.0241(3) Uani 1 1 d . . . . . C5 C 0.43225(19) 0.68438(13) 0.41830(11) 0.0249(3) Uani 1 1 d . . . . . H4 H 0.444498 0.589786 0.432160 0.030 Uiso 1 1 calc R U . . . H5 H 0.295444 0.690815 0.384233 0.030 Uiso 1 1 calc R U . . . C6 C 0.48452(19) 0.76443(13) 0.53370(11) 0.0267(3) Uani 1 1 d . . . . . H6 H 0.486702 0.860052 0.518711 0.032 Uiso 1 1 calc R U . . . H7 H 0.383007 0.740116 0.581302 0.032 Uiso 1 1 calc R U . . . C7 C 0.67892(19) 0.74131(13) 0.60113(11) 0.0259(3) Uani 1 1 d . . . . . C8 C 0.7843(2) 0.84941(14) 0.69184(12) 0.0319(3) Uani 1 1 d . . . . . C9 C 0.85842(19) 0.96957(13) 0.62578(12) 0.0283(3) Uani 1 1 d . . . . . C10 C 0.99865(19) 0.94777(12) 0.54538(12) 0.0279(3) Uani 1 1 d . . . . . H8 H 0.961756 0.858751 0.505914 0.033 Uiso 1 1 calc R U . . . H9 H 1.130583 0.950240 0.591394 0.033 Uiso 1 1 calc R U . . . C11 C 0.3553(2) 0.58793(17) 0.16676(14) 0.0406(4) Uani 1 1 d . . . . . H10 H 0.361645 0.520141 0.105678 0.049 Uiso 1 1 calc R U . . . H11 H 0.285579 0.544141 0.225181 0.049 Uiso 1 1 calc R U . . . C12 C 0.2433(3) 0.6970(2) 0.11265(15) 0.0536(5) Uani 1 1 d . . . . . H12 H 0.112919 0.657125 0.073049 0.064 Uiso 1 1 calc R U . . . H13 H 0.226173 0.760342 0.174729 0.064 Uiso 1 1 calc R U . . . C13 C 0.3493(3) 0.7716(2) 0.02536(16) 0.0641(6) Uani 1 1 d . . . . . H14 H 0.354188 0.710316 -0.040987 0.077 Uiso 1 1 calc R U . . . H15 H 0.276918 0.844602 -0.004829 0.077 Uiso 1 1 calc R U . . . C14 C 0.5530(3) 0.82789(19) 0.08044(14) 0.0515(5) Uani 1 1 d . . . . . H16 H 0.547458 0.897641 0.140000 0.062 Uiso 1 1 calc R U . . . H17 H 0.620987 0.869670 0.020414 0.062 Uiso 1 1 calc R U . . . C15 C 0.6671(2) 0.72162(16) 0.13667(13) 0.0393(4) Uani 1 1 d . . . . . H18 H 0.795746 0.763941 0.176972 0.047 Uiso 1 1 calc R U . . . H19 H 0.688473 0.658771 0.075428 0.047 Uiso 1 1 calc R U . . . C16 C 0.9604(3) 0.79877(17) 0.76505(15) 0.0492(5) Uani 1 1 d . . . . . H20 H 0.915836 0.725653 0.811160 0.074 Uiso 1 1 calc R U . . . H21 H 1.034364 0.871122 0.817108 0.074 Uiso 1 1 calc R U . . . H22 H 1.043346 0.767203 0.713629 0.074 Uiso 1 1 calc R U . . . C17 C 0.6437(3) 0.89128(17) 0.76814(14) 0.0450(4) Uani 1 1 d . . . . . H23 H 0.537917 0.929113 0.719896 0.068 Uiso 1 1 calc R U . . . H24 H 0.712905 0.957915 0.827487 0.068 Uiso 1 1 calc R U . . . H25 H 0.590082 0.813615 0.805902 0.068 Uiso 1 1 calc R U . . . O1 O 0.61286(19) 0.41526(11) 0.24247(12) 0.0519(3) Uani 1 1 d . . . . . O2 O 0.66581(14) 0.83784(10) 0.35137(8) 0.0313(2) Uani 1 1 d . . . . . O3 O 0.74949(14) 0.64116(9) 0.58456(9) 0.0334(2) Uani 1 1 d . . . . . O4 O 0.80932(17) 1.07757(10) 0.64162(10) 0.0407(3) Uani 1 1 d . . . . . 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 C1 0.0350(9) 0.0477(10) 0.0650(11) 0.0010(8) 0.0054(8) 0.0168(7) C2 0.0351(8) 0.0319(7) 0.0369(8) -0.0015(6) 0.0170(6) 0.0060(6) C3 0.0273(7) 0.0315(7) 0.0288(7) -0.0032(5) 0.0067(5) 0.0030(5) C4 0.0203(6) 0.0252(6) 0.0264(6) 0.0012(5) 0.0022(5) 0.0044(5) C5 0.0218(6) 0.0238(6) 0.0289(6) 0.0006(5) 0.0051(5) 0.0016(5) C6 0.0260(7) 0.0269(7) 0.0286(7) 0.0014(5) 0.0079(5) 0.0047(5) C7 0.0279(7) 0.0236(6) 0.0266(6) 0.0048(5) 0.0073(5) 0.0007(5) C8 0.0386(8) 0.0270(7) 0.0276(7) 0.0011(5) 0.0006(6) 0.0019(6) C9 0.0251(7) 0.0249(7) 0.0321(7) -0.0009(5) -0.0017(5) 0.0018(5) C10 0.0223(6) 0.0199(6) 0.0397(8) 0.0009(5) 0.0013(5) 0.0010(5) C11 0.0323(8) 0.0499(9) 0.0362(8) -0.0178(7) 0.0012(6) 0.0016(7) C12 0.0417(10) 0.0777(13) 0.0378(9) -0.0140(8) -0.0088(7) 0.0178(9) C13 0.0800(15) 0.0845(15) 0.0295(9) -0.0004(9) -0.0025(9) 0.0343(12) C14 0.0741(13) 0.0568(11) 0.0294(8) 0.0094(7) 0.0162(8) 0.0197(9) C15 0.0465(9) 0.0427(9) 0.0326(8) 0.0008(6) 0.0175(7) 0.0071(7) C16 0.0573(11) 0.0377(9) 0.0422(9) 0.0072(7) -0.0193(8) 0.0024(8) C17 0.0647(11) 0.0400(9) 0.0303(8) -0.0058(6) 0.0163(7) -0.0039(8) O1 0.0551(8) 0.0311(6) 0.0712(9) -0.0020(5) 0.0177(6) 0.0031(5) O2 0.0287(5) 0.0301(5) 0.0329(5) -0.0007(4) 0.0053(4) -0.0052(4) O3 0.0303(5) 0.0237(5) 0.0450(6) 0.0012(4) 0.0019(4) 0.0046(4) O4 0.0456(6) 0.0274(5) 0.0533(7) 0.0033(5) 0.0155(5) 0.0116(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C2 C1 120.95(15) . . ? O1 C2 C3 120.92(14) . . ? C1 C2 C3 118.12(13) . . ? C11 C3 C4 111.76(11) . . ? C11 C3 C2 110.42(12) . . ? C4 C3 C2 106.82(11) . . ? C11 C3 C15 109.86(13) . . ? C4 C3 C15 110.39(11) . . ? C2 C3 C15 107.47(11) . . ? O2 C4 C5 120.97(12) . . ? O2 C4 C3 120.90(12) . . ? C5 C4 C3 118.10(11) . . ? C4 C5 C6 111.80(10) . . ? C7 C6 C5 112.62(11) . . ? O3 C7 C6 121.28(12) . . ? O3 C7 C8 121.08(12) . . ? C6 C7 C8 117.65(11) . . ? C17 C8 C16 111.30(14) . . ? C17 C8 C7 109.90(12) . . ? C16 C8 C7 110.01(12) . . ? C17 C8 C9 109.59(12) . . ? C16 C8 C9 108.24(13) . . ? C7 C8 C9 107.70(11) . . ? O4 C9 C10 121.83(12) . . ? O4 C9 C8 120.63(13) . . ? C10 C9 C8 117.50(11) . . ? C9 C10 C10 111.86(14) . 2_776 ? C12 C11 C3 111.45(14) . . ? C13 C12 C11 111.39(16) . . ? C14 C13 C12 111.20(14) . . ? C13 C14 C15 111.89(16) . . ? C14 C15 C3 112.34(13) . . ? 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 C1 C2 1.494(2) . ? C2 O1 1.2073(18) . ? C2 C3 1.546(2) . ? C3 C11 1.531(2) . ? C3 C4 1.5412(18) . ? C3 C15 1.549(2) . ? C4 O2 1.2090(16) . ? C4 C5 1.5097(17) . ? C5 C6 1.5241(18) . ? C6 C7 1.5094(19) . ? C7 O3 1.2108(17) . ? C7 C8 1.5368(19) . ? C8 C17 1.530(2) . ? C8 C16 1.535(2) . ? C8 C9 1.5444(19) . ? C9 O4 1.2090(17) . ? C9 C10 1.505(2) . ? C10 C10 1.520(3) 2_776 ? C11 C12 1.527(3) . ? C12 C13 1.526(3) . ? C13 C14 1.508(3) . ? C14 C15 1.521(2) . ? 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 O1 C2 C3 C11 5.91(19) . . . . ? C1 C2 C3 C11 -175.11(14) . . . . ? O1 C2 C3 C4 127.63(14) . . . . ? C1 C2 C3 C4 -53.39(16) . . . . ? O1 C2 C3 C15 -113.90(15) . . . . ? C1 C2 C3 C15 65.08(17) . . . . ? C11 C3 C4 O2 -136.34(14) . . . . ? C2 C3 C4 O2 102.79(14) . . . . ? C15 C3 C4 O2 -13.76(18) . . . . ? C11 C3 C4 C5 45.54(17) . . . . ? C2 C3 C4 C5 -75.32(14) . . . . ? C15 C3 C4 C5 168.13(12) . . . . ? O2 C4 C5 C6 -12.55(18) . . . . ? C3 C4 C5 C6 165.56(11) . . . . ? C4 C5 C6 C7 -68.67(14) . . . . ? C5 C6 C7 O3 -22.93(17) . . . . ? C5 C6 C7 C8 157.14(11) . . . . ? O3 C7 C8 C17 -132.31(14) . . . . ? C6 C7 C8 C17 47.62(16) . . . . ? O3 C7 C8 C16 -9.43(19) . . . . ? C6 C7 C8 C16 170.51(13) . . . . ? O3 C7 C8 C9 108.35(14) . . . . ? C6 C7 C8 C9 -71.72(15) . . . . ? C17 C8 C9 O4 2.52(19) . . . . ? C16 C8 C9 O4 -119.04(16) . . . . ? C7 C8 C9 O4 122.05(14) . . . . ? C17 C8 C9 C10 -179.77(12) . . . . ? C16 C8 C9 C10 58.67(16) . . . . ? C7 C8 C9 C10 -60.24(15) . . . . ? O4 C9 C10 C10 -23.8(2) . . . 2_776 ? C8 C9 C10 C10 158.54(13) . . . 2_776 ? C4 C3 C11 C12 68.08(16) . . . . ? C2 C3 C11 C12 -173.17(12) . . . . ? C15 C3 C11 C12 -54.81(16) . . . . ? C3 C11 C12 C13 56.67(18) . . . . ? C11 C12 C13 C14 -56.0(2) . . . . ? C12 C13 C14 C15 54.7(2) . . . . ? C13 C14 C15 C3 -54.35(18) . . . . ? C11 C3 C15 C14 53.81(17) . . . . ? C4 C3 C15 C14 -69.87(16) . . . . ? C2 C3 C15 C14 173.99(13) . . . . ?