#------------------------------------------------------------------------------ #$Date: 2024-01-07 12:49:43 +0100 (Sun, 07 Jan 2024) $ #$Revision: 288938 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022945.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022945 loop_ _publ_author_name 'Melo, Ana Paula Lopes de' 'Bresolin, Leandro' 'Tirloni, B\'arbara' 'Farias, Renan Lira de' 'Oliveira, Adriano Bof de' _publ_section_title ; Synthesis, crystal structure and Hirshfeld analysis of trans-bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato-\k2 N 2,S)palladium(II) ethanol monosolvate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 1166 _journal_page_last 1172 _journal_paper_doi 10.1107/S2056989023009908 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Pd (C20 H30 N3 S1)2], C2 H6 O1' _chemical_formula_moiety 'C40 H60 N6 Pd1 S2, C2 H6 O1' _chemical_formula_sum 'C42 H66 N6 O Pd S2' _chemical_formula_weight 841.52 _chemical_name_systematic 'trans-Bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato-\k^2^N^2^,S)palladium(II) ethanol monosolvate' _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 _atom_sites_solution_primary direct _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 69.021(5) _cell_angle_beta 86.730(6) _cell_angle_gamma 75.348(9) _cell_formula_units_Z 2 _cell_length_a 12.412(3) _cell_length_b 12.430(4) _cell_length_c 15.700(5) _cell_measurement_reflns_used 9602 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.33 _cell_measurement_theta_min 2.73 _cell_volume 2186.6(11) _computing_cell_refinement ; SAINT (Bruker, 2015) ; _computing_data_collection ; APEX3 (Bruker, 2015) ; _computing_data_reduction ; SAINT (Bruker, 2015) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2006), CrystalExplorer (Wolff et al., 2012) ; _computing_publication_material ; WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 100 diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_unetI/netI 0.0158 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 102991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.338 _diffrn_reflns_theta_min 2.152 _diffrn_source 'microfocus X ray tube' _exptl_absorpt_coefficient_mu 0.558 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.7116 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.278 _exptl_crystal_description block _exptl_crystal_F_000 892 _exptl_crystal_size_max 0.223 _exptl_crystal_size_mid 0.164 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.164 _refine_diff_density_min -0.852 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 524 _refine_ls_number_reflns 10905 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0322 _refine_ls_R_factor_gt 0.0280 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.3103P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.0691 _reflns_number_gt 10009 _reflns_number_total 10905 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn2034sup1.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 2022945.cif.' _cod_original_formula_sum 'C42 H66 N6 O1 Pd1 S2' _cod_database_code 2022945 _cod_database_fobs_code 2022945 _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_hkl_file ; -2 0 0 2103.49 35.50 -2 0 0 2102.09 35.80 -2 0 0 2104.19 35.80 -2 0 0 2076.09 35.60 -2 0 0 2112.39 34.90 2 0 0 2114.09 34.20 2 0 0 2069.39 34.20 2 0 0 2163.18 35.60 2 0 0 2200.58 35.00 2 0 0 1931.91 35.70 2 0 0 2152.08 35.80 2 0 0 2241.38 35.70 -3 0 0 1847.52 31.30 -3 0 0 1852.61 32.20 -3 0 0 1839.32 30.60 -3 0 0 1879.91 32.50 -3 0 0 1866.61 32.80 3 0 0 1884.51 30.40 3 0 0 1837.12 30.50 3 0 0 1781.02 30.70 3 0 0 1852.51 30.40 3 0 0 1954.10 32.50 3 0 0 1989.10 31.60 3 0 0 1843.62 32.20 3 0 0 1678.43 33.30 -4 0 0 779.12 13.50 -4 0 0 761.72 15.50 -4 0 0 749.92 15.80 -4 0 0 767.52 14.50 -4 0 0 767.12 16.20 4 0 0 670.93 14.10 4 0 0 758.92 13.40 4 0 0 750.12 13.70 4 0 0 791.12 15.60 4 0 0 798.72 15.90 4 0 0 774.62 15.60 4 0 0 794.82 14.80 -5 0 0 20.30 2.60 -5 0 0 21.00 1.60 -5 0 0 16.20 2.50 -5 0 0 17.60 2.20 -5 0 0 26.50 3.30 5 0 0 21.50 1.70 5 0 0 19.70 1.80 5 0 0 26.30 3.10 5 0 0 20.90 2.40 5 0 0 17.30 2.50 5 0 0 21.40 1.70 5 0 0 22.00 1.90 5 0 0 15.90 2.40 -6 0 0 276.57 8.60 -6 0 0 274.67 6.00 -6 0 0 260.67 7.20 -6 0 0 264.87 9.10 -6 0 0 260.97 9.00 6 0 0 267.37 8.90 6 0 0 270.37 8.60 6 0 0 271.47 6.20 6 0 0 264.67 6.10 6 0 0 264.87 6.50 6 0 0 265.77 8.80 6 0 0 280.27 8.00 6 0 0 278.77 6.40 6 0 0 265.87 6.20 -7 0 0 72.99 5.50 -7 0 0 75.59 2.90 -7 0 0 79.19 5.20 -7 0 0 81.59 4.10 -7 0 0 81.69 3.10 7 0 0 77.49 3.30 7 0 0 77.09 5.50 7 0 0 69.99 5.20 7 0 0 79.29 5.80 7 0 0 75.59 4.80 7 0 0 80.19 3.30 7 0 0 79.09 3.50 7 0 0 77.09 3.10 7 0 0 83.39 3.30 -8 0 0 120.99 4.20 -8 0 0 124.49 6.70 -8 0 0 129.69 4.00 -8 0 0 126.09 5.40 -8 0 0 129.29 7.50 8 0 0 122.39 4.10 8 0 0 114.69 7.80 8 0 0 122.29 4.60 8 0 0 114.19 6.90 8 0 0 129.09 4.40 8 0 0 121.19 4.40 8 0 0 120.89 4.20 8 0 0 133.69 7.30 8 0 0 132.79 6.50 -9 0 0 319.97 7.20 -9 0 0 298.37 9.00 -9 0 0 319.07 12.20 -9 0 0 312.47 7.40 9 0 0 298.97 8.00 9 0 0 291.07 11.50 9 0 0 299.47 10.50 9 0 0 313.07 7.90 9 0 0 305.97 7.90 9 0 0 309.47 7.40 9 0 0 293.37 7.40 9 0 0 306.57 11.20 -10 0 0 485.15 16.40 -10 0 0 490.85 10.00 -10 0 0 488.25 10.30 -10 0 0 476.35 12.60 10 0 0 480.15 10.20 10 0 0 484.65 11.20 10 0 0 472.05 11.10 10 0 0 448.26 11.70 10 0 0 472.75 14.90 10 0 0 470.85 11.10 -11 0 0 91.09 8.50 -11 0 0 103.69 3.80 -11 0 0 106.19 4.10 -11 0 0 97.49 6.20 11 0 0 105.99 4.40 11 0 0 90.09 4.00 11 0 0 97.39 5.10 11 0 0 96.09 5.00 11 0 0 99.59 5.10 11 0 0 86.69 8.50 -12 0 0 171.38 4.60 -12 0 0 176.28 4.80 -12 0 0 173.88 8.10 -12 0 0 152.08 10.70 12 0 0 166.18 4.70 12 0 0 176.18 5.90 12 0 0 175.48 6.60 12 0 0 178.18 10.80 12 0 0 167.28 6.80 12 0 0 155.18 6.70 12 0 0 170.48 4.70 -13 0 0 77.09 9.30 -13 0 0 96.39 6.90 13 0 0 94.09 6.20 13 0 0 93.79 10.10 13 0 0 100.29 5.40 13 0 0 96.89 4.70 13 0 0 99.19 6.00 -14 0 0 0.90 4.90 -14 0 0 -3.40 3.20 14 0 0 4.20 2.40 14 0 0 5.20 3.40 14 0 0 -0.40 5.90 14 0 0 3.10 2.10 14 0 0 1.20 3.10 -15 0 0 13.50 6.40 15 0 0 14.60 5.10 15 0 0 7.50 7.20 15 0 0 8.60 4.20 -16 0 0 49.80 9.20 16 0 0 52.29 6.20 16 0 0 34.70 9.50 16 0 0 62.29 6.50 15 -1 0 -0.70 7.70 15 -1 0 3.20 3.70 15 -1 0 5.80 4.00 -15 1 0 -1.10 5.30 14 -1 0 87.59 6.60 14 -1 0 84.29 9.60 14 -1 0 83.19 6.20 -14 1 0 83.19 10.30 13 -1 0 107.69 6.10 13 -1 0 114.79 6.00 13 -1 0 118.49 11.90 13 -1 0 115.29 4.80 -13 1 0 120.79 7.90 -13 1 0 116.09 10.50 12 -1 0 1.90 2.20 12 -1 0 8.30 5.00 12 -1 0 -1.60 2.00 12 -1 0 1.10 2.10 -12 1 0 -0.60 4.00 -12 1 0 2.90 2.90 11 -1 0 121.39 4.00 11 -1 0 127.59 5.30 11 -1 0 105.09 5.00 11 -1 0 120.19 5.10 11 -1 0 116.49 9.60 11 -1 0 113.39 4.20 -11 1 0 124.89 7.00 -11 1 0 106.19 8.80 10 -1 0 634.24 13.80 10 -1 0 639.34 13.10 10 -1 0 644.44 18.70 10 -1 0 633.74 12.20 10 -1 0 627.94 13.20 10 -1 0 646.24 12.60 -10 1 0 639.94 19.00 -10 1 0 615.04 16.10 9 -1 0 2.50 3.40 9 -1 0 1.20 1.70 9 -1 0 1.80 1.30 9 -1 0 0.60 1.40 9 -1 0 3.80 1.20 9 -1 0 1.00 1.30 9 -1 0 -1.60 3.30 -9 1 0 -0.90 2.70 -9 1 0 0.20 1.90 -9 1 0 5.20 2.90 8 -1 0 586.24 11.10 8 -1 0 579.14 16.30 8 -1 0 590.14 11.40 8 -1 0 593.64 12.60 8 -1 0 570.54 16.10 8 -1 0 577.24 11.30 8 -1 0 585.34 15.10 8 -1 0 588.94 11.50 -8 1 0 554.84 16.30 -8 1 0 573.64 13.80 -8 1 0 559.84 16.10 -8 1 0 598.64 10.50 -8 1 0 586.24 10.40 7 -1 0 700.43 17.50 7 -1 0 699.13 17.60 7 -1 0 673.83 12.70 7 -1 0 677.33 12.50 7 -1 0 707.73 15.90 7 -1 0 693.03 17.30 7 -1 0 668.83 13.90 7 -1 0 681.63 17.30 7 -1 0 685.03 12.60 7 -1 0 695.13 12.70 -7 1 0 690.43 12.00 -7 1 0 669.53 15.00 -7 1 0 688.03 17.40 -7 1 0 691.93 12.10 -7 1 0 657.73 17.20 6 -1 0 34.60 4.00 6 -1 0 39.50 4.20 6 -1 0 35.50 3.70 6 -1 0 38.10 4.50 6 -1 0 41.60 2.90 6 -1 0 38.50 2.10 6 -1 0 49.50 4.50 6 -1 0 34.50 1.70 -6 1 0 37.70 1.60 -6 1 0 37.70 3.10 -6 1 0 43.00 4.30 -6 1 0 36.30 1.60 -6 1 0 34.40 4.40 -6 1 0 32.40 3.90 5 -1 0 1705.83 32.90 5 -1 0 1721.33 30.40 5 -1 0 1816.62 33.10 5 -1 0 1859.81 33.20 5 -1 0 1770.52 33.00 5 -1 0 1685.43 29.00 5 -1 0 1843.22 31.70 -5 1 0 1689.73 28.70 -5 1 0 1728.13 31.20 -5 1 0 1731.43 28.70 -5 1 0 1721.73 33.50 -5 1 0 1699.23 33.00 -5 1 0 1737.13 33.00 4 -1 0 2355.86 40.30 4 -1 0 2147.19 36.70 4 -1 0 2252.37 38.20 4 -1 0 2362.96 39.10 4 -1 0 2256.37 40.40 4 -1 0 1984.90 36.80 4 -1 0 2400.86 40.40 4 -1 0 2301.97 40.30 -4 1 0 2214.78 36.60 -4 1 0 2277.97 40.50 -4 1 0 2262.27 40.10 -4 1 0 2218.38 40.20 -4 1 0 2262.97 38.80 -4 1 0 2252.17 36.50 3 -1 0 39.50 3.40 3 -1 0 35.40 1.20 3 -1 0 35.80 2.80 3 -1 0 39.10 2.30 3 -1 0 34.60 2.30 3 -1 0 35.50 2.70 3 -1 0 34.20 1.20 3 -1 0 35.40 2.70 -3 1 0 36.30 1.00 -3 1 0 41.10 2.90 -3 1 0 35.00 2.90 -3 1 0 35.30 1.10 -3 1 0 37.50 2.30 -3 1 0 40.10 2.80 -2 1 0 9999.00 162.08 1 -1 0 1320.87 22.10 1 -1 0 1297.97 22.80 1 -1 0 1357.36 22.80 1 -1 0 1400.96 23.40 1 -1 0 1397.96 23.20 -1 1 0 1401.26 23.30 -1 1 0 1280.97 22.00 -1 1 0 1341.67 22.80 -1 1 0 1372.06 23.40 -1 1 0 1328.87 22.80 -1 1 0 1355.46 22.70 -1 -1 0 1153.88 19.50 -1 -1 0 1218.78 19.60 1 1 0 1161.28 19.20 1 1 0 1128.19 19.30 1 1 0 1114.69 19.50 1 1 0 1112.39 19.50 1 1 0 1110.39 19.40 -2 -1 0 269.27 5.40 -2 -1 0 292.27 6.10 -2 -1 0 286.77 6.00 -2 -1 0 286.37 5.70 -2 -1 0 280.37 6.00 2 1 0 287.47 5.40 2 1 0 283.57 5.70 2 1 0 281.07 6.00 2 1 0 274.37 5.80 2 1 0 279.37 5.90 -3 -1 0 353.06 7.90 -3 -1 0 364.26 7.10 -3 -1 0 362.26 7.30 -3 -1 0 359.86 7.50 -3 -1 0 358.36 7.40 3 1 0 358.36 7.30 3 1 0 359.06 6.70 3 1 0 351.36 7.60 3 1 0 367.06 7.30 3 1 0 362.06 7.90 3 1 0 348.97 7.40 -4 -1 0 803.52 14.40 -4 -1 0 799.52 14.60 -4 -1 0 797.02 15.00 -4 -1 0 809.82 16.80 -4 -1 0 801.32 15.70 -4 -1 0 826.72 15.00 4 1 0 861.71 16.70 4 1 0 806.82 14.80 4 1 0 797.32 15.00 4 1 0 796.62 14.10 4 1 0 797.52 14.70 4 1 0 787.52 15.20 4 1 0 823.42 15.80 4 1 0 828.12 16.30 -5 -1 0 464.45 12.00 -5 -1 0 446.46 10.80 -5 -1 0 471.15 9.80 -5 -1 0 466.25 9.00 -5 -1 0 473.35 10.00 -5 -1 0 471.95 8.80 5 1 0 471.15 9.60 5 1 0 465.75 9.90 5 1 0 467.95 10.90 5 1 0 479.75 11.20 5 1 0 479.45 11.60 5 1 0 467.15 9.60 5 1 0 471.85 10.10 -6 -1 0 41.10 4.20 -6 -1 0 42.60 2.70 -6 -1 0 40.70 3.90 -6 -1 0 44.00 2.90 -6 -1 0 42.60 2.60 6 1 0 41.50 2.70 6 1 0 42.90 2.90 6 1 0 45.00 2.60 6 1 0 44.70 4.00 6 1 0 44.20 3.80 6 1 0 42.90 4.00 6 1 0 42.10 3.00 -7 -1 0 33.70 2.60 -7 -1 0 36.80 2.60 -7 -1 0 38.50 4.00 -7 -1 0 40.20 3.00 -7 -1 0 28.90 3.90 7 1 0 36.20 2.70 7 1 0 39.90 4.80 7 1 0 36.00 4.00 7 1 0 34.70 3.00 7 1 0 33.70 4.10 7 1 0 34.50 2.90 -8 -1 0 1070.59 20.20 -8 -1 0 1072.99 20.00 -8 -1 0 1060.49 22.50 -8 -1 0 1033.70 24.60 -8 -1 0 1058.39 20.80 8 1 0 1038.80 23.90 8 1 0 1074.59 22.70 8 1 0 1060.19 20.40 8 1 0 1056.29 23.10 8 1 0 1073.49 20.20 8 1 0 1043.70 18.80 8 1 0 1037.80 20.10 8 1 0 1064.39 20.80 -9 -1 0 118.59 5.30 -9 -1 0 118.39 4.50 -9 -1 0 116.49 7.60 -9 -1 0 108.09 6.60 9 1 0 109.39 3.70 9 1 0 111.19 6.80 9 1 0 109.79 4.60 9 1 0 109.09 3.60 9 1 0 115.99 4.80 9 1 0 114.89 7.30 9 1 0 109.19 5.00 9 1 0 113.79 5.30 -10 -1 0 208.18 10.60 -10 -1 0 223.78 9.30 -10 -1 0 225.68 6.50 -10 -1 0 219.88 7.60 10 1 0 220.58 7.60 10 1 0 211.98 6.60 10 1 0 219.18 7.30 10 1 0 217.68 5.40 10 1 0 224.78 12.10 10 1 0 222.48 9.70 10 1 0 222.68 5.30 10 1 0 200.48 7.00 -11 -1 0 263.57 8.00 -11 -1 0 271.57 7.40 -11 -1 0 273.77 12.70 -11 -1 0 259.17 8.70 11 1 0 261.37 8.60 11 1 0 253.67 7.70 11 1 0 250.37 5.50 11 1 0 259.37 8.40 11 1 0 281.17 11.30 11 1 0 264.67 8.50 -12 -1 0 26.60 3.00 -12 -1 0 26.80 2.70 -12 -1 0 25.60 3.50 -12 -1 0 22.20 5.20 12 1 0 24.40 3.30 12 1 0 26.70 5.20 12 1 0 20.10 3.40 12 1 0 25.60 2.90 12 1 0 23.10 3.40 -13 -1 0 9.50 5.40 -13 -1 0 5.20 3.00 -13 -1 0 7.00 2.40 13 1 0 2.00 2.80 13 1 0 3.30 4.70 13 1 0 8.30 3.00 13 1 0 8.80 3.00 13 1 0 10.50 3.20 -14 -1 0 102.89 5.10 -14 -1 0 84.99 10.60 -14 -1 0 106.69 7.40 14 1 0 93.29 6.90 14 1 0 94.99 5.90 14 1 0 96.89 10.40 14 1 0 87.59 7.10 14 1 0 98.69 7.30 -15 -1 0 156.98 8.90 -15 -1 0 148.79 13.20 15 1 0 161.48 9.30 15 1 0 152.88 12.90 15 1 0 147.29 7.10 15 1 0 151.98 9.30 15 1 0 144.09 10.10 -16 -1 0 38.90 8.20 16 1 0 38.40 6.20 16 1 0 42.00 6.20 16 1 0 33.80 4.50 16 1 0 37.60 8.70 15 -2 0 39.20 9.80 15 -2 0 30.60 4.60 15 -2 0 32.90 4.60 -15 2 0 43.30 8.40 14 -2 0 103.69 5.70 14 -2 0 106.49 6.20 14 -2 0 98.99 10.80 14 -2 0 97.89 6.50 -14 2 0 105.49 10.80 13 -2 0 10.70 6.60 13 -2 0 19.70 3.10 13 -2 0 28.70 3.60 13 -2 0 20.60 2.90 -13 2 0 13.80 5.60 12 -2 0 265.97 8.80 12 -2 0 277.37 8.10 12 -2 0 272.67 7.60 12 -2 0 299.17 14.70 -12 2 0 275.47 13.60 -12 2 0 272.17 11.20 11 -2 0 294.97 7.50 11 -2 0 313.97 9.30 11 -2 0 304.67 14.50 11 -2 0 297.97 8.00 -11 2 0 296.97 11.10 -11 2 0 300.27 14.10 -11 2 0 292.57 13.30 10 -2 0 10.60 1.90 10 -2 0 7.90 4.30 10 -2 0 12.60 2.80 10 -2 0 11.30 1.80 -10 2 0 13.60 3.30 -10 2 0 15.50 4.40 -10 2 0 9.10 4.20 9 -2 0 597.04 11.80 9 -2 0 585.54 13.80 9 -2 0 588.84 11.40 9 -2 0 608.74 18.20 -9 2 0 590.04 15.30 -9 2 0 603.44 18.10 -9 2 0 580.04 17.30 8 -2 0 195.98 6.80 8 -2 0 198.48 9.80 8 -2 0 185.08 8.70 8 -2 0 196.28 9.80 8 -2 0 202.48 5.00 8 -2 0 199.98 4.60 -8 2 0 191.58 9.40 -8 2 0 200.58 7.60 7 -2 0 186.98 9.00 7 -2 0 177.98 7.50 7 -2 0 191.68 9.00 7 -2 0 191.88 9.30 7 -2 0 172.58 6.20 7 -2 0 183.38 8.50 -7 2 0 173.38 8.90 -7 2 0 188.08 6.90 -7 2 0 177.98 7.90 -7 2 0 182.28 8.50 6 -2 0 1445.36 30.60 6 -2 0 1565.14 30.60 6 -2 0 1509.75 28.60 6 -2 0 1521.95 30.60 6 -2 0 1477.05 27.50 6 -2 0 1500.35 30.00 -6 2 0 1469.05 29.70 -6 2 0 1443.06 28.10 -6 2 0 1464.75 30.90 -6 2 0 1441.76 30.10 5 -2 0 67.89 1.80 5 -2 0 70.39 5.00 5 -2 0 66.09 5.40 5 -2 0 71.59 4.20 5 -2 0 66.39 3.80 5 -2 0 76.69 5.10 5 -2 0 69.99 4.60 5 -2 0 67.59 2.00 -5 2 0 63.29 4.70 -5 2 0 62.09 4.40 -5 2 0 66.19 5.00 -5 2 0 71.49 3.90 4 -2 0 994.90 20.30 4 -2 0 928.51 18.30 4 -2 0 999.70 18.80 4 -2 0 910.41 20.40 4 -2 0 1002.40 20.10 4 -2 0 935.41 16.00 4 -2 0 1003.50 19.60 4 -2 0 927.41 15.80 -4 2 0 936.61 18.50 -4 2 0 951.60 19.90 -4 2 0 921.01 20.00 -4 2 0 932.61 19.20 3 -2 0 6499.75 110.29 3 -2 0 7008.70 109.89 3 -2 0 6396.56 108.29 3 -2 0 6760.72 108.39 3 -2 0 6503.95 108.79 -3 2 0 6493.75 109.79 2 -2 0 4928.71 78.29 2 -2 0 4712.33 77.09 2 -2 0 4773.22 78.59 -2 2 0 4681.33 78.39 -2 2 0 4458.35 77.09 -2 2 0 4620.64 77.49 -2 2 0 4656.83 78.19 1 -2 0 1956.00 32.30 1 -2 0 1938.71 33.30 1 -2 0 1916.21 32.20 1 -2 0 2001.20 32.80 1 -2 0 1934.31 31.90 -1 2 0 1845.92 31.50 -1 2 0 1893.61 32.60 -1 2 0 1975.50 33.80 -1 2 0 1951.60 33.30 -1 2 0 1941.51 31.40 -1 2 0 1992.10 33.60 -1 2 0 1885.71 32.00 0 -2 0 34.40 1.90 0 -2 0 36.00 1.90 0 -2 0 35.40 2.10 0 -2 0 36.50 2.50 0 -2 0 34.90 1.90 0 2 0 34.30 2.40 0 2 0 33.70 1.80 0 2 0 31.60 1.70 0 2 0 33.50 1.80 -1 -2 0 254.07 5.60 -1 -2 0 254.27 6.00 -1 -2 0 258.17 5.90 -1 -2 0 247.48 5.80 -1 -2 0 260.97 5.80 1 2 0 234.78 5.60 1 2 0 245.78 5.80 1 2 0 254.67 5.60 -2 -2 0 98.49 3.20 -2 -2 0 102.49 3.60 -2 -2 0 97.09 3.60 -2 -2 0 100.49 3.30 -2 -2 0 101.19 3.40 2 2 0 101.39 3.70 2 2 0 101.99 3.50 2 2 0 99.99 3.30 2 2 0 102.79 3.30 2 2 0 98.89 3.20 -3 -2 0 727.33 14.10 -3 -2 0 694.93 14.00 -3 -2 0 736.43 13.60 -3 -2 0 732.73 14.10 -3 -2 0 711.43 13.20 -3 -2 0 721.53 13.90 3 2 0 708.23 14.20 3 2 0 726.03 13.70 3 2 0 722.23 13.20 3 2 0 698.73 13.60 3 2 0 736.33 14.00 -4 -2 0 314.07 7.70 -4 -2 0 316.87 7.90 -4 -2 0 315.87 6.70 -4 -2 0 314.77 7.60 -4 -2 0 318.77 7.70 -4 -2 0 320.37 7.20 4 2 0 313.97 7.90 4 2 0 326.07 7.40 4 2 0 306.47 7.40 4 2 0 312.07 6.70 4 2 0 308.57 7.60 -5 -2 0 231.88 6.40 -5 -2 0 235.08 6.90 -5 -2 0 231.88 6.00 -5 -2 0 235.88 6.40 -5 -2 0 228.48 6.50 -5 -2 0 234.68 6.10 5 2 0 234.38 6.90 5 2 0 223.78 6.70 5 2 0 219.48 6.10 5 2 0 228.78 6.50 5 2 0 228.08 5.40 5 2 0 227.88 6.20 -6 -2 0 88.09 4.00 -6 -2 0 91.39 4.10 -6 -2 0 89.79 3.90 -6 -2 0 88.59 4.10 -6 -2 0 87.49 3.50 -6 -2 0 89.49 4.90 6 2 0 81.29 3.80 6 2 0 87.19 3.10 6 2 0 92.89 5.20 6 2 0 90.49 3.90 6 2 0 92.09 4.80 6 2 0 94.69 4.20 6 2 0 89.59 4.40 -7 -2 0 421.66 10.10 -7 -2 0 405.16 9.70 -7 -2 0 421.96 11.10 -7 -2 0 408.06 12.70 -7 -2 0 422.36 9.40 -7 -2 0 421.46 9.00 -7 -2 0 445.46 10.40 7 2 0 423.66 11.00 7 2 0 417.46 8.50 7 2 0 427.06 10.00 7 2 0 408.96 9.70 7 2 0 436.06 11.50 7 2 0 407.26 10.60 7 2 0 424.96 12.30 7 2 0 418.16 10.20 -8 -2 0 121.19 5.10 -8 -2 0 115.39 7.20 -8 -2 0 116.59 3.40 -8 -2 0 116.39 4.80 -8 -2 0 116.39 3.50 -8 -2 0 110.49 4.80 -8 -2 0 108.99 5.80 8 2 0 111.89 5.00 8 2 0 118.09 5.00 8 2 0 101.49 6.90 8 2 0 115.69 6.00 8 2 0 106.69 3.50 8 2 0 117.79 6.30 8 2 0 108.79 4.50 8 2 0 109.99 5.40 -9 -2 0 82.89 4.70 -9 -2 0 81.09 6.80 -9 -2 0 84.89 5.80 -9 -2 0 71.69 4.20 -9 -2 0 80.39 4.30 9 2 0 68.09 6.00 9 2 0 73.69 4.70 9 2 0 79.19 4.70 9 2 0 79.79 5.10 9 2 0 77.99 3.00 9 2 0 84.39 4.70 9 2 0 75.99 5.80 -10 -2 0 216.18 7.30 -10 -2 0 222.18 7.20 -10 -2 0 221.18 7.60 -10 -2 0 216.18 8.90 -10 -2 0 194.28 10.60 10 2 0 212.58 4.80 10 2 0 210.28 5.50 10 2 0 212.48 7.60 10 2 0 211.38 7.30 10 2 0 216.78 8.20 10 2 0 218.88 7.50 10 2 0 214.48 9.10 10 2 0 225.08 10.30 -11 -2 0 67.39 4.50 -11 -2 0 65.89 7.50 -11 -2 0 66.49 4.80 -11 -2 0 63.69 6.40 11 2 0 65.39 6.80 11 2 0 64.89 5.00 11 2 0 61.59 5.00 11 2 0 58.99 4.70 11 2 0 60.19 5.50 -12 -2 0 2.70 3.70 -12 -2 0 -0.40 2.10 -12 -2 0 -7.10 3.30 -12 -2 0 4.90 2.40 -12 -2 0 0.00 2.20 12 2 0 -0.90 2.50 12 2 0 4.00 2.30 12 2 0 -2.10 3.50 12 2 0 2.60 2.60 12 2 0 4.10 2.80 -13 -2 0 233.58 8.00 -13 -2 0 255.17 9.10 -13 -2 0 245.48 13.70 13 2 0 237.08 9.70 13 2 0 231.28 8.50 13 2 0 254.67 11.50 13 2 0 228.68 9.40 13 2 0 250.77 9.60 -14 -2 0 123.29 6.90 -14 -2 0 102.99 11.00 -14 -2 0 128.59 7.30 -14 -2 0 115.89 6.20 14 2 0 115.29 8.00 14 2 0 120.99 10.40 14 2 0 114.99 6.70 14 2 0 118.99 8.10 -15 -2 0 -3.30 3.30 -15 -2 0 0.20 3.30 -15 -2 0 3.40 2.90 -15 -2 0 5.00 5.60 15 2 0 2.40 4.10 15 2 0 2.00 3.10 15 2 0 -4.20 4.40 15 2 0 4.30 4.20 -16 -2 0 21.50 7.60 -16 -2 0 28.50 3.90 -16 -2 0 21.00 4.90 16 2 0 30.00 5.50 16 2 0 28.60 6.20 16 2 0 26.10 6.00 14 -3 0 144.39 8.20 14 -3 0 134.69 6.50 14 -3 0 143.59 7.00 14 -3 0 134.89 16.50 -14 3 0 148.19 12.20 13 -3 0 289.87 17.70 13 -3 0 279.27 7.90 13 -3 0 289.97 8.60 13 -3 0 298.17 10.60 -13 3 0 269.17 14.40 12 -3 0 70.19 6.60 12 -3 0 58.49 3.90 12 -3 0 58.89 4.50 12 -3 0 52.89 8.40 -12 3 0 71.49 8.60 -12 3 0 48.40 7.10 11 -3 0 66.89 4.10 11 -3 0 72.59 6.10 11 -3 0 68.89 3.50 11 -3 0 69.89 8.40 -11 3 0 66.69 6.70 -11 3 0 68.79 8.50 -11 3 0 69.79 7.90 10 -3 0 444.66 17.20 10 -3 0 455.95 9.90 10 -3 0 456.55 9.20 10 -3 0 456.45 12.60 -10 3 0 467.25 14.20 -10 3 0 452.65 15.70 -10 3 0 461.65 16.80 9 -3 0 51.29 6.80 9 -3 0 59.39 5.20 9 -3 0 55.59 2.40 9 -3 0 62.59 3.20 -9 3 0 55.09 6.40 -9 3 0 61.99 7.00 -9 3 0 55.79 5.40 8 -3 0 303.87 5.90 8 -3 0 304.67 9.60 8 -3 0 300.97 12.80 -8 3 0 312.77 10.40 -8 3 0 308.07 12.10 -8 3 0 311.97 11.40 -8 3 0 299.87 13.10 7 -3 0 771.12 19.50 7 -3 0 766.92 20.50 7 -3 0 763.02 18.10 7 -3 0 750.62 16.80 -7 3 0 716.93 20.80 -7 3 0 753.92 17.40 -7 3 0 723.53 19.30 -7 3 0 760.62 18.70 6 -3 0 55.09 5.20 6 -3 0 40.50 4.90 6 -3 0 51.89 4.20 6 -3 0 44.20 4.70 6 -3 0 48.60 6.20 -6 3 0 66.99 4.90 -6 3 0 71.09 5.90 -6 3 0 59.89 4.30 5 -3 0 707.33 12.30 5 -3 0 707.23 12.10 5 -3 0 713.53 15.90 5 -3 0 703.83 16.60 5 -3 0 711.33 15.60 5 -3 0 731.33 18.00 5 -3 0 733.83 17.60 5 -3 0 746.73 18.60 -5 3 0 698.03 16.20 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8.00 0 -3 0 1045.80 19.50 0 -3 0 1096.09 19.20 0 -3 0 1052.59 19.20 0 -3 0 1054.59 19.30 0 -3 0 1087.29 20.20 0 3 0 1083.59 18.80 0 3 0 1071.69 19.70 0 3 0 1072.49 20.20 0 3 0 1045.00 18.90 0 3 0 1056.39 19.10 -1 -3 0 132.09 4.50 -1 -3 0 127.39 4.30 -1 -3 0 134.89 4.60 -1 -3 0 134.49 4.30 -1 -3 0 124.49 4.10 1 3 0 132.09 4.20 1 3 0 131.69 4.60 1 3 0 130.29 4.10 1 3 0 126.99 4.10 -2 -3 0 2711.93 45.50 -2 -3 0 2580.54 45.70 -2 -3 0 2712.73 45.80 -2 -3 0 2758.22 46.30 -2 -3 0 2691.23 46.10 2 3 0 2751.82 45.80 2 3 0 2652.13 45.60 2 3 0 2687.93 45.70 2 3 0 2660.83 46.30 2 3 0 2712.43 45.80 -3 -3 0 13.10 1.90 -3 -3 0 13.30 1.70 -3 -3 0 9.70 1.40 -3 -3 0 12.00 1.60 -3 -3 0 14.00 2.00 3 3 0 12.30 1.70 3 3 0 13.10 1.70 3 3 0 14.80 1.90 3 3 0 13.60 1.70 -4 -3 0 144.19 4.80 -4 -3 0 140.29 5.20 -4 -3 0 144.19 4.60 -4 -3 0 139.79 5.30 -4 -3 0 141.79 5.00 -4 -3 0 138.29 5.30 4 3 0 143.39 4.90 4 3 0 144.69 4.90 4 3 0 141.39 5.10 4 3 0 145.99 5.50 4 3 0 144.39 4.50 -5 -3 0 800.02 16.40 -5 -3 0 794.92 15.20 -5 -3 0 789.72 16.60 -5 -3 0 783.12 15.70 -5 -3 0 774.12 16.50 -5 -3 0 807.02 16.70 5 3 0 802.82 17.00 5 3 0 784.22 15.10 5 3 0 806.22 16.40 5 3 0 791.32 16.10 5 3 0 789.82 16.00 -6 -3 0 177.68 6.20 -6 -3 0 181.78 5.70 -6 -3 0 178.88 6.70 -6 -3 0 172.58 6.20 -6 -3 0 181.88 6.40 6 3 0 179.98 6.00 6 3 0 167.58 6.50 6 3 0 171.88 5.80 6 3 0 174.08 5.10 6 3 0 176.58 6.30 -7 -3 0 115.29 5.20 -7 -3 0 109.49 5.10 -7 -3 0 106.89 5.60 -7 -3 0 114.99 4.60 -7 -3 0 107.89 5.10 -7 -3 0 116.59 4.60 7 3 0 108.89 4.80 7 3 0 115.39 5.20 7 3 0 107.19 5.50 7 3 0 109.99 3.90 7 3 0 118.09 5.00 -8 -3 0 3.50 2.90 -8 -3 0 1.60 1.70 -8 -3 0 5.00 1.60 -8 -3 0 4.10 1.90 -8 -3 0 4.30 1.80 -8 -3 0 3.60 1.60 -8 -3 0 2.40 2.20 8 3 0 6.10 3.20 8 3 0 3.00 1.30 8 3 0 4.60 2.00 8 3 0 3.30 1.70 8 3 0 2.50 2.60 8 3 0 2.80 1.90 8 3 0 1.40 1.50 -9 -3 0 528.65 13.10 -9 -3 0 538.25 12.30 -9 -3 0 536.45 13.40 -9 -3 0 512.85 16.50 -9 -3 0 535.55 11.60 -9 -3 0 545.25 12.00 -9 -3 0 524.75 14.00 9 3 0 532.65 12.80 9 3 0 521.35 14.00 9 3 0 547.75 13.20 9 3 0 529.95 14.50 9 3 0 531.35 13.40 9 3 0 528.65 10.60 -10 -3 0 137.39 6.20 -10 -3 0 134.69 4.20 -10 -3 0 130.89 7.30 -10 -3 0 132.89 5.70 -10 -3 0 127.59 9.00 -10 -3 0 135.49 6.50 -10 -3 0 135.09 4.00 10 3 0 132.79 6.60 10 3 0 130.49 3.80 10 3 0 129.99 8.30 10 3 0 137.19 7.10 10 3 0 136.09 6.40 -11 -3 0 7.10 2.40 -11 -3 0 5.80 2.70 -11 -3 0 11.50 3.70 -11 -3 0 11.40 4.70 11 3 0 4.50 4.80 11 3 0 4.60 2.60 11 3 0 8.10 2.70 11 3 0 6.30 2.70 11 3 0 8.30 3.00 -12 -3 0 350.26 15.60 -12 -3 0 367.66 11.50 -12 -3 0 369.86 10.60 -12 -3 0 391.96 12.80 -12 -3 0 382.26 11.00 12 3 0 365.56 11.70 12 3 0 383.26 12.50 12 3 0 381.26 11.90 12 3 0 356.76 11.20 -13 -3 0 300.27 9.70 -13 -3 0 314.57 10.70 -13 -3 0 306.07 9.70 -13 -3 0 287.67 11.50 -13 -3 0 309.17 15.30 13 3 0 297.77 11.10 13 3 0 271.47 10.00 13 3 0 293.97 11.90 13 3 0 287.87 12.70 -14 -3 0 -1.40 2.60 -14 -3 0 0.70 4.90 14 3 0 1.20 3.60 14 3 0 -1.80 3.70 14 3 0 -3.70 3.60 14 3 0 1.60 3.10 -15 -3 0 32.90 4.30 -15 -3 0 36.30 4.80 -15 -3 0 42.80 7.80 15 3 0 33.40 5.60 15 3 0 46.40 6.10 15 3 0 43.40 5.10 15 3 0 48.40 5.90 -16 -3 0 61.19 10.20 -16 -3 0 55.49 5.80 -16 -3 0 49.50 5.00 16 3 0 55.29 7.40 16 3 0 58.09 7.00 16 3 0 50.39 7.10 16 3 0 68.69 10.00 14 -4 0 182.18 19.30 14 -4 0 187.58 10.60 14 -4 0 163.78 7.50 -14 4 0 195.38 13.90 13 -4 0 -0.60 2.40 13 -4 0 13.60 14.80 13 -4 0 8.00 4.40 -13 4 0 -7.00 4.80 -13 4 0 3.40 5.10 12 -4 0 311.07 8.50 12 -4 0 319.07 7.80 12 -4 0 322.97 12.00 12 -4 0 313.77 17.90 -12 4 0 336.57 16.30 -12 4 0 301.77 14.50 11 -4 0 73.29 4.50 11 -4 0 69.99 7.10 11 -4 0 75.49 3.60 11 -4 0 78.49 9.50 -11 4 0 84.19 9.40 -11 4 0 61.19 7.90 10 -4 0 11.80 5.70 10 -4 0 16.10 3.60 10 -4 0 16.40 2.30 10 -4 0 12.70 1.60 -10 4 0 9.20 4.00 -10 4 0 19.00 5.30 9 -4 0 362.66 15.60 9 -4 0 369.06 11.70 9 -4 0 340.17 7.10 9 -4 0 355.06 8.00 -9 4 0 353.46 13.10 -9 4 0 336.17 14.00 8 -4 0 85.49 3.30 8 -4 0 80.09 5.90 8 -4 0 79.19 8.90 8 -4 0 78.69 2.60 -8 4 0 77.39 7.30 -8 4 0 84.89 6.70 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2.20 3 -4 0 24.90 3.00 3 -4 0 24.70 2.80 3 -4 0 23.40 2.00 3 -4 0 23.80 2.10 3 -4 0 20.40 2.80 -3 4 0 24.60 1.90 -3 4 0 23.90 3.10 -3 4 0 23.90 3.60 -3 4 0 20.30 2.90 2 -4 0 118.79 3.90 2 -4 0 115.59 3.90 2 -4 0 113.99 4.60 2 -4 0 115.29 4.20 2 -4 0 116.19 4.10 2 -4 0 120.49 4.80 2 -4 0 117.99 5.50 -2 4 0 114.89 4.20 -2 4 0 116.99 3.80 -2 4 0 116.79 5.70 -2 4 0 110.39 5.70 -2 4 0 121.49 5.40 1 -4 0 2.50 1.20 1 -4 0 2.60 1.20 1 -4 0 5.20 1.30 1 -4 0 3.30 1.90 1 -4 0 2.10 1.10 1 -4 0 3.10 1.20 -1 4 0 5.00 0.90 -1 4 0 3.80 1.70 -1 4 0 4.20 1.10 -1 4 0 3.40 1.40 -1 4 0 6.30 2.00 0 -4 0 427.16 9.50 0 -4 0 436.26 9.80 0 -4 0 427.46 9.80 0 -4 0 440.36 10.20 0 -4 0 451.95 10.90 0 4 0 447.26 9.50 0 4 0 451.15 10.40 0 4 0 440.06 10.80 0 4 0 432.96 9.20 0 4 0 442.96 9.70 -1 -4 0 79.79 3.60 -1 -4 0 84.39 3.80 -1 -4 0 77.09 3.80 -1 -4 0 83.69 4.20 -1 -4 0 78.19 3.90 1 4 0 82.69 4.10 1 4 0 82.09 3.50 1 4 0 84.59 3.70 1 4 0 81.69 4.20 1 4 0 82.69 3.60 -2 -4 0 11.80 1.80 -2 -4 0 11.90 2.00 -2 -4 0 9.00 1.70 -2 -4 0 8.00 1.50 -2 -4 0 8.90 1.70 2 4 0 9.40 1.60 2 4 0 10.60 2.00 2 4 0 9.30 1.80 2 4 0 11.30 1.80 2 4 0 10.90 1.80 -3 -4 0 18.20 2.40 -3 -4 0 19.80 2.30 -3 -4 0 14.50 1.80 -3 -4 0 23.10 2.90 -3 -4 0 21.40 2.60 3 4 0 16.60 2.20 3 4 0 21.10 2.40 3 4 0 22.00 2.70 3 4 0 20.50 2.40 3 4 0 22.60 2.60 -4 -4 0 1146.39 21.80 -4 -4 0 1140.79 22.60 -4 -4 0 1122.09 22.10 -4 -4 0 1130.49 22.50 -4 -4 0 1099.29 21.50 4 4 0 1120.69 21.80 4 4 0 1137.79 21.80 4 4 0 1136.99 21.50 4 4 0 1110.39 22.80 4 4 0 1146.69 22.20 -5 -4 0 143.19 6.00 -5 -4 0 133.79 6.10 -5 -4 0 140.69 5.80 -5 -4 0 137.49 5.40 -5 -4 0 129.19 6.00 -5 -4 0 146.59 5.30 5 4 0 147.59 5.70 5 4 0 147.69 6.30 5 4 0 142.39 5.50 5 4 0 146.99 5.90 5 4 0 151.48 5.30 -6 -4 0 99.29 5.30 -6 -4 0 83.29 4.80 -6 -4 0 79.59 4.30 -6 -4 0 92.69 5.40 -6 -4 0 92.59 4.20 -6 -4 0 84.59 4.80 6 4 0 89.99 5.30 6 4 0 91.09 4.60 6 4 0 89.59 4.90 6 4 0 87.19 4.10 6 4 0 90.89 4.70 -7 -4 0 1294.67 25.90 -7 -4 0 1283.27 25.80 -7 -4 0 1274.97 25.80 -7 -4 0 1290.37 25.80 -7 -4 0 1288.87 23.80 -7 -4 0 1282.37 24.80 7 4 0 1253.47 26.40 7 4 0 1301.07 25.40 7 4 0 1297.27 25.20 7 4 0 1263.67 25.60 7 4 0 1290.57 23.70 -8 -4 0 921.31 20.20 -8 -4 0 936.31 19.20 -8 -4 0 922.61 20.30 -8 -4 0 916.71 20.10 -8 -4 0 939.61 20.60 -8 -4 0 925.21 18.60 8 4 0 907.41 20.10 8 4 0 919.61 19.60 8 4 0 960.20 20.10 8 4 0 929.61 21.10 8 4 0 934.61 17.90 -9 -4 0 139.29 6.90 -9 -4 0 137.09 5.60 -9 -4 0 136.69 6.60 -9 -4 0 142.69 7.30 -9 -4 0 145.99 6.70 -9 -4 0 140.19 5.90 9 4 0 142.19 6.40 9 4 0 146.79 6.80 9 4 0 129.89 7.20 9 4 0 142.29 7.70 9 4 0 138.59 4.90 9 4 0 137.39 6.80 -10 -4 0 609.34 13.80 -10 -4 0 628.24 14.50 -10 -4 0 582.74 15.60 -10 -4 0 607.74 15.90 -10 -4 0 603.54 19.10 -10 -4 0 609.54 13.70 -10 -4 0 616.44 15.80 10 4 0 585.74 16.30 10 4 0 596.74 16.40 10 4 0 600.84 14.90 10 4 0 597.94 12.20 10 4 0 602.74 15.50 10 4 0 605.64 15.40 -11 -4 0 716.03 18.10 -11 -4 0 731.93 18.30 -11 -4 0 729.23 17.60 -11 -4 0 732.83 15.00 -11 -4 0 739.63 15.50 -11 -4 0 693.33 21.90 -11 -4 0 730.13 16.10 11 4 0 751.72 18.00 11 4 0 712.53 13.40 11 4 0 719.63 18.90 11 4 0 729.63 19.40 11 4 0 726.73 18.00 -12 -4 0 100.99 5.60 -12 -4 0 110.59 7.70 -12 -4 0 108.39 7.20 -12 -4 0 97.89 6.40 -12 -4 0 93.09 9.40 12 4 0 97.59 7.10 12 4 0 107.09 7.30 12 4 0 83.79 9.40 12 4 0 98.29 7.70 -13 -4 0 51.69 4.90 -13 -4 0 56.09 5.80 -13 -4 0 59.59 6.60 13 4 0 51.69 6.30 13 4 0 57.09 7.00 13 4 0 61.79 7.60 13 4 0 70.19 7.20 -14 -4 0 220.08 10.40 -14 -4 0 217.68 9.60 -14 -4 0 230.68 10.70 -14 -4 0 225.68 8.30 -14 -4 0 215.98 14.20 14 4 0 242.28 11.20 14 4 0 212.38 9.90 14 4 0 228.48 11.60 14 4 0 233.38 11.20 -15 -4 0 -2.90 3.00 -15 -4 0 -0.30 3.60 -15 -4 0 7.70 4.30 -15 -4 0 0.90 5.80 15 4 0 -5.00 4.50 15 4 0 -2.40 3.70 15 4 0 -1.00 7.50 15 4 0 -0.80 4.50 -16 -4 0 41.10 5.40 -16 -4 0 42.10 9.10 -16 -4 0 37.60 4.80 16 4 0 45.00 6.80 16 4 0 40.60 8.10 16 4 0 41.00 7.20 16 4 0 38.50 6.90 13 -5 0 94.59 5.50 13 -5 0 100.79 6.20 13 -5 0 87.99 10.60 13 -5 0 73.69 11.80 -13 5 0 102.99 12.10 -13 5 0 112.99 11.40 12 -5 0 14.70 8.40 12 -5 0 6.10 4.70 12 -5 0 8.50 2.30 12 -5 0 7.80 2.90 -12 5 0 22.30 6.90 -12 5 0 9.30 5.40 11 -5 0 151.68 6.10 11 -5 0 155.68 5.20 11 -5 0 145.79 9.60 11 -5 0 160.88 14.60 -11 5 0 154.28 12.00 -11 5 0 146.69 10.50 10 -5 0 32.60 3.00 10 -5 0 36.60 7.70 10 -5 0 43.80 5.40 10 -5 0 48.20 4.10 -10 5 0 40.40 6.40 -10 5 0 56.79 9.00 -10 5 0 35.50 5.70 9 -5 0 67.99 6.80 9 -5 0 69.99 3.30 9 -5 0 66.59 8.70 9 -5 0 65.09 4.00 -9 5 0 74.59 7.10 -9 5 0 67.89 8.90 -9 5 0 64.29 7.90 8 -5 0 81.29 3.90 8 -5 0 75.89 9.60 8 -5 0 84.49 6.90 8 -5 0 83.99 3.30 -8 5 0 92.69 9.00 -8 5 0 84.69 8.10 -8 5 0 84.69 6.90 7 -5 0 564.34 15.50 7 -5 0 577.44 19.40 7 -5 0 571.14 11.40 7 -5 0 548.35 10.80 -7 5 0 540.35 18.10 -7 5 0 566.54 16.00 -7 5 0 534.85 17.20 6 -5 0 636.14 19.70 6 -5 0 622.34 12.00 6 -5 0 618.44 16.20 6 -5 0 626.74 12.40 6 -5 0 625.34 11.50 6 -5 0 635.04 17.10 6 -5 0 619.84 11.60 -6 5 0 647.14 18.10 -6 5 0 609.84 18.40 5 -5 0 7.60 3.20 5 -5 0 10.10 1.50 5 -5 0 10.80 2.90 5 -5 0 9.00 3.80 5 -5 0 8.70 2.90 5 -5 0 9.10 1.50 5 -5 0 9.30 1.80 -5 5 0 11.70 1.40 -5 5 0 10.80 3.00 -5 5 0 12.70 1.40 4 -5 0 6.00 2.30 4 -5 0 8.00 1.50 4 -5 0 5.70 3.10 4 -5 0 7.40 1.50 4 -5 0 7.10 1.50 4 -5 0 6.70 1.50 4 -5 0 8.60 2.70 4 -5 0 9.00 2.80 -4 5 0 8.00 1.30 -4 5 0 6.90 2.60 -4 5 0 9.20 2.90 -4 5 0 4.80 1.40 -4 5 0 4.60 2.40 3 -5 0 0.40 1.20 3 -5 0 1.90 1.70 3 -5 0 0.10 1.20 3 -5 0 -0.30 1.80 3 -5 0 -0.70 1.00 3 -5 0 0.90 1.90 3 -5 0 0.30 1.10 -3 5 0 2.60 1.10 -3 5 0 1.70 1.50 -3 5 0 3.40 2.10 -3 5 0 1.00 2.10 -3 5 0 3.20 2.10 2 -5 0 68.49 3.60 2 -5 0 62.49 4.00 2 -5 0 65.89 3.50 2 -5 0 67.59 3.70 2 -5 0 60.09 4.70 2 -5 0 70.39 3.60 2 -5 0 62.09 4.00 -2 5 0 69.69 5.10 -2 5 0 66.99 2.10 -2 5 0 64.89 2.00 -2 5 0 59.99 3.90 -2 5 0 66.39 3.20 -2 5 0 68.29 5.20 -2 5 0 57.09 4.70 1 -5 0 418.26 11.30 1 -5 0 391.16 9.40 1 -5 0 408.56 10.10 1 -5 0 403.96 9.70 1 -5 0 394.26 9.90 1 -5 0 407.36 9.80 -1 5 0 384.26 11.10 -1 5 0 398.06 8.40 -1 5 0 395.66 11.60 -1 5 0 401.16 9.40 -1 5 0 398.16 10.20 0 -5 0 1005.00 20.30 0 -5 0 1010.60 20.00 0 -5 0 1009.20 21.30 0 -5 0 1023.60 19.70 0 -5 0 1048.50 20.10 0 -5 0 1026.90 20.10 0 5 0 1013.40 20.60 0 5 0 1014.20 19.40 0 5 0 1014.20 21.30 0 5 0 1025.20 19.00 0 5 0 1005.60 19.70 -1 -5 0 104.79 4.60 -1 -5 0 107.89 4.90 -1 -5 0 106.29 4.90 -1 -5 0 102.19 4.90 -1 -5 0 109.09 5.50 1 5 0 100.99 4.30 1 5 0 108.59 5.30 1 5 0 97.09 4.40 1 5 0 108.29 4.50 1 5 0 102.19 5.40 -2 -5 0 554.64 13.00 -2 -5 0 560.54 13.40 -2 -5 0 560.04 13.40 -2 -5 0 552.34 12.60 -2 -5 0 556.94 13.20 2 5 0 558.74 13.60 2 5 0 556.34 12.60 2 5 0 562.84 12.70 2 5 0 563.34 12.50 2 5 0 556.94 13.30 -3 -5 0 1275.47 25.30 -3 -5 0 1246.48 24.90 -3 -5 0 1280.57 24.40 -3 -5 0 1251.77 24.90 -3 -5 0 1252.17 25.20 3 5 0 1273.37 24.50 3 5 0 1305.77 25.00 3 5 0 1271.47 24.50 3 5 0 1285.37 24.60 -4 -5 0 690.73 15.10 -4 -5 0 679.73 16.00 -4 -5 0 689.13 16.00 -4 -5 0 706.73 15.50 -4 -5 0 680.03 15.70 4 5 0 681.23 15.20 4 5 0 705.83 15.40 4 5 0 677.53 15.30 4 5 0 683.23 16.30 4 5 0 681.43 15.40 -5 -5 0 434.36 12.00 -5 -5 0 429.56 11.70 -5 -5 0 421.46 11.70 -5 -5 0 427.86 11.00 -5 -5 0 421.36 10.90 5 5 0 434.96 11.30 5 5 0 426.26 12.20 5 5 0 434.26 11.20 5 5 0 421.96 11.30 5 5 0 439.46 10.90 -6 -5 0 490.95 13.20 -6 -5 0 483.45 12.80 -6 -5 0 495.35 12.20 -6 -5 0 468.65 13.00 -6 -5 0 497.75 13.10 -6 -5 0 489.55 11.80 6 5 0 474.25 13.40 6 5 0 471.35 11.60 6 5 0 477.35 12.50 6 5 0 481.35 12.30 6 5 0 487.15 12.40 -7 -5 0 874.01 18.10 -7 -5 0 873.11 19.70 -7 -5 0 881.51 19.90 -7 -5 0 843.92 18.60 -7 -5 0 862.81 20.00 -7 -5 0 853.81 19.80 7 5 0 862.51 19.40 7 5 0 886.51 20.60 7 5 0 877.91 19.30 7 5 0 875.71 17.90 7 5 0 880.31 19.10 -8 -5 0 189.48 8.20 -8 -5 0 185.88 7.90 -8 -5 0 173.18 8.10 -8 -5 0 180.08 7.00 -8 -5 0 179.28 6.40 -8 -5 0 178.18 7.80 8 5 0 181.18 6.30 8 5 0 177.38 7.70 8 5 0 171.78 8.20 8 5 0 188.88 7.40 8 5 0 185.48 7.60 -9 -5 0 1236.38 26.00 -9 -5 0 1186.28 25.90 -9 -5 0 1225.78 25.80 -9 -5 0 1225.18 26.10 -9 -5 0 1206.48 24.50 -9 -5 0 1140.39 23.30 9 5 0 1193.68 24.90 9 5 0 1207.18 25.60 9 5 0 1169.78 26.70 9 5 0 1189.58 22.90 9 5 0 1191.68 25.50 -10 -5 0 230.68 8.20 -10 -5 0 224.98 9.70 -10 -5 0 233.98 7.60 -10 -5 0 248.28 9.50 -10 -5 0 231.58 9.60 -10 -5 0 244.28 9.40 10 5 0 248.48 10.50 10 5 0 233.68 8.90 10 5 0 250.57 9.80 10 5 0 219.78 9.30 10 5 0 229.78 7.00 10 5 0 238.28 10.40 -11 -5 0 2.70 2.90 -11 -5 0 0.80 3.50 -11 -5 0 5.50 3.50 -11 -5 0 2.50 2.40 -11 -5 0 2.10 2.10 -11 -5 0 1.70 2.60 -11 -5 0 -0.70 2.70 11 5 0 5.10 1.90 11 5 0 1.10 2.30 11 5 0 -1.40 3.00 11 5 0 3.60 3.40 11 5 0 2.40 4.40 11 5 0 2.70 2.70 -12 -5 0 169.08 6.80 -12 -5 0 173.58 6.90 -12 -5 0 172.58 9.30 -12 -5 0 166.08 11.50 -12 -5 0 159.68 7.30 -12 -5 0 159.28 9.10 12 5 0 161.08 10.90 12 5 0 177.58 9.20 12 5 0 176.98 9.10 12 5 0 164.28 4.80 -13 -5 0 120.49 6.10 -13 -5 0 130.89 8.90 -13 -5 0 130.59 4.70 -13 -5 0 129.49 4.80 -13 -5 0 139.09 8.10 -13 -5 0 120.79 11.00 -13 -5 0 132.49 8.80 13 5 0 114.89 8.70 13 5 0 134.19 9.10 13 5 0 126.59 9.70 13 5 0 131.29 8.80 -14 -5 0 18.10 3.30 -14 -5 0 5.00 5.70 -14 -5 0 8.80 4.00 -14 -5 0 4.10 4.20 -14 -5 0 22.00 4.90 14 5 0 9.70 4.40 14 5 0 12.60 5.00 14 5 0 9.10 4.80 -15 -5 0 508.25 16.80 -15 -5 0 492.85 21.80 -15 -5 0 508.85 15.80 -15 -5 0 498.25 13.30 -15 -5 0 496.95 15.40 15 5 0 541.25 17.90 15 5 0 498.15 16.30 15 5 0 522.35 18.70 15 5 0 516.35 17.50 -16 -5 0 43.10 6.00 -16 -5 0 49.99 9.70 -16 -5 0 42.40 6.60 16 5 0 31.10 7.10 16 5 0 51.09 7.60 16 5 0 40.80 7.30 16 5 0 38.30 10.40 13 -6 0 13.80 6.70 13 -6 0 21.30 11.70 -13 6 0 7.60 6.40 12 -6 0 53.79 11.00 12 -6 0 31.70 6.30 12 -6 0 27.20 3.20 12 -6 0 19.00 3.80 -12 6 0 25.60 7.50 11 -6 0 14.40 3.30 11 -6 0 11.10 2.50 11 -6 0 5.50 4.90 11 -6 0 3.70 7.80 -11 6 0 8.70 5.40 10 -6 0 18.10 3.10 10 -6 0 20.60 2.50 10 -6 0 16.00 5.00 -10 6 0 20.20 5.80 -10 6 0 6.60 5.50 9 -6 0 48.00 4.50 9 -6 0 49.70 6.00 9 -6 0 42.50 8.00 -9 6 0 38.20 6.30 -9 6 0 45.70 7.60 8 -6 0 100.69 5.00 8 -6 0 96.99 11.40 8 -6 0 99.99 7.90 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1193.78 24.70 -3 -6 0 1.10 1.80 -3 -6 0 3.20 1.70 -3 -6 0 -0.50 1.60 -3 -6 0 2.30 1.60 -3 -6 0 4.50 2.20 3 6 0 2.00 1.80 3 6 0 4.60 1.90 3 6 0 4.20 1.80 3 6 0 4.10 1.70 3 6 0 2.50 2.00 -4 -6 0 899.11 19.80 -4 -6 0 902.61 19.20 -4 -6 0 891.11 20.20 -4 -6 0 875.71 19.60 -4 -6 0 875.11 20.00 4 6 0 894.31 19.30 4 6 0 890.81 19.20 4 6 0 874.91 19.20 4 6 0 906.21 20.60 4 6 0 923.51 19.60 -5 -6 0 2064.19 40.30 -5 -6 0 2095.09 40.30 -5 -6 0 2100.29 39.30 -5 -6 0 2111.29 40.00 -5 -6 0 2142.09 39.20 5 6 0 2129.69 39.40 5 6 0 2136.89 39.50 5 6 0 2192.78 39.40 5 6 0 2080.79 40.80 5 6 0 2082.89 39.40 -6 -6 0 26.40 3.40 -6 -6 0 27.30 3.90 -6 -6 0 33.60 4.00 -6 -6 0 27.00 3.30 -6 -6 0 35.20 4.00 6 6 0 27.00 3.30 6 6 0 30.50 3.40 6 6 0 35.30 4.50 6 6 0 24.60 3.10 6 6 0 35.50 3.90 -7 -6 0 655.23 16.70 -7 -6 0 658.63 16.90 -7 -6 0 646.14 15.70 -7 -6 0 632.04 17.10 -7 -6 0 647.94 15.40 -7 -6 0 655.63 17.10 7 6 0 663.43 16.40 7 6 0 648.44 16.00 7 6 0 647.94 15.20 7 6 0 674.03 16.40 7 6 0 652.73 17.50 -8 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200.28 18.30 8 -11 0 154.18 13.40 8 -11 0 178.08 11.40 8 -11 0 140.89 18.50 -8 11 0 178.08 16.00 -8 11 0 172.98 14.80 7 -11 0 19.40 5.30 7 -11 0 12.90 7.50 7 -11 0 5.70 5.80 7 -11 0 11.90 9.40 7 -11 0 19.10 3.60 7 -11 0 16.60 3.30 -7 11 0 2.50 5.60 -7 11 0 11.40 6.80 6 -11 0 78.29 7.90 6 -11 0 62.99 9.00 6 -11 0 59.09 7.00 6 -11 0 68.99 6.60 6 -11 0 61.99 6.20 6 -11 0 58.49 12.20 -6 11 0 65.99 9.50 -6 11 0 52.89 9.00 -6 11 0 68.99 5.80 -6 11 0 61.79 5.30 5 -11 0 127.59 9.10 5 -11 0 148.69 13.80 5 -11 0 137.29 8.00 5 -11 0 127.49 10.50 5 -11 0 126.99 8.20 -5 11 0 123.39 12.20 -5 11 0 117.89 11.50 4 -11 0 29.00 6.90 4 -11 0 28.00 4.50 4 -11 0 27.00 4.50 4 -11 0 25.80 5.40 4 -11 0 24.80 4.70 4 -11 0 14.80 7.90 -4 11 0 21.40 6.10 -4 11 0 27.60 7.30 -4 11 0 16.90 4.30 3 -11 0 3.80 4.40 3 -11 0 2.30 5.40 3 -11 0 3.00 3.30 3 -11 0 9.80 7.40 3 -11 0 5.80 3.50 3 -11 0 7.50 3.80 -3 11 0 -0.90 5.40 -3 11 0 8.10 5.10 -3 11 0 3.60 5.10 -3 11 0 4.20 4.00 2 -11 0 152.88 9.00 2 -11 0 167.38 10.30 2 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0 185.28 10.90 3 11 0 202.28 11.60 3 11 0 198.18 9.80 3 11 0 176.08 11.30 3 11 0 149.39 9.70 -4 -11 0 5.60 3.90 -4 -11 0 12.40 4.90 -4 -11 0 0.30 7.00 -4 -11 0 3.20 3.20 4 11 0 4.00 4.10 4 11 0 3.50 3.00 4 11 0 8.00 4.40 4 11 0 2.80 3.30 -5 -11 0 27.60 8.00 -5 -11 0 44.80 6.40 -5 -11 0 41.40 5.90 -5 -11 0 49.70 6.50 5 11 0 48.90 6.70 5 11 0 52.09 5.60 5 11 0 54.99 7.00 5 11 0 54.29 6.30 -6 -11 0 6.30 4.20 -6 -11 0 6.60 5.30 -6 -11 0 12.70 4.70 -6 -11 0 5.60 4.50 6 11 0 9.00 4.00 6 11 0 6.60 4.60 6 11 0 4.30 3.30 6 11 0 6.80 4.50 -7 -11 0 22.90 5.00 -7 -11 0 23.20 5.30 -7 -11 0 33.90 6.40 -7 -11 0 12.60 4.50 -7 -11 0 23.70 5.50 7 11 0 27.30 5.50 7 11 0 43.00 7.30 7 11 0 17.10 4.60 7 11 0 26.60 5.10 -8 -11 0 160.18 11.30 -8 -11 0 164.88 10.80 -8 -11 0 159.18 11.40 -8 -11 0 145.49 11.90 -8 -11 0 151.08 10.10 8 11 0 199.68 13.30 8 11 0 169.38 10.50 8 11 0 169.78 10.70 8 11 0 146.19 10.00 8 11 0 164.18 11.20 -9 -11 0 159.28 12.10 -9 -11 0 202.28 11.40 -9 -11 0 205.38 11.80 -9 -11 0 171.88 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5 -3 3 2009.80 37.90 5 -3 3 1968.10 38.20 5 -3 3 1929.31 32.10 5 -3 3 1890.71 32.10 5 -3 3 1946.11 37.50 5 -3 3 1919.61 37.40 -6 3 -3 57.69 4.90 -6 3 -3 62.59 5.50 6 -3 3 62.09 5.50 6 -3 3 70.49 6.90 6 -3 3 47.40 5.80 -7 3 -3 125.79 7.60 -7 3 -3 136.19 7.10 -7 3 -3 142.69 7.90 -7 3 -3 132.49 8.40 7 -3 3 129.79 7.30 7 -3 3 128.89 8.60 -8 3 -3 299.87 10.80 -8 3 -3 298.37 12.00 -8 3 -3 300.07 12.70 -8 3 -3 287.37 11.90 8 -3 3 288.17 12.50 8 -3 3 298.87 11.00 -9 3 -3 484.05 16.60 -9 3 -3 472.55 14.70 -9 3 -3 479.95 17.10 -9 3 -3 474.55 16.10 9 -3 3 457.65 16.60 9 -3 3 490.55 14.80 -10 3 -3 2.20 2.90 -10 3 -3 3.00 4.40 -10 3 -3 1.50 3.50 -10 3 -3 5.50 3.80 10 -3 3 3.60 4.80 10 -3 3 2.00 3.40 -11 3 -3 161.58 11.10 -11 3 -3 157.18 9.40 -11 3 -3 157.58 10.70 -11 3 -3 160.18 12.20 11 -3 3 171.18 12.30 11 -3 3 166.88 9.60 -12 3 -3 183.28 10.50 -12 3 -3 192.08 12.40 12 -3 3 186.68 13.80 12 -3 3 186.38 10.60 -13 3 -3 10.00 5.50 -13 3 -3 13.50 4.80 13 -3 3 4.50 7.30 13 -3 3 5.00 5.30 -14 3 -3 45.90 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2081.79 36.00 -2 -2 3 2081.59 36.20 -2 -2 3 2103.09 38.30 -2 -2 3 2002.40 35.80 -2 -2 3 2061.89 36.20 -2 -2 3 2014.50 35.70 1 2 -3 5.90 1.00 1 2 -3 6.00 1.20 1 2 -3 4.70 1.50 1 2 -3 5.20 1.20 1 2 -3 4.40 1.10 -1 -2 3 3.80 1.10 -1 -2 3 5.00 1.30 -1 -2 3 5.60 1.10 -1 -2 3 4.90 1.30 -1 -2 3 6.80 1.40 -1 -2 3 5.90 1.70 0 2 -3 1027.90 18.80 0 2 -3 1023.60 19.00 0 2 -3 1011.50 18.70 0 2 -3 1041.80 19.30 0 2 -3 1033.50 18.50 0 -2 3 1023.60 18.80 0 -2 3 1019.50 19.00 0 -2 3 1093.69 19.20 0 -2 3 1023.80 18.70 0 -2 3 1034.70 19.00 -1 2 -3 2761.52 46.10 -1 2 -3 2735.43 46.90 -1 2 -3 2670.73 45.50 -1 2 -3 2795.02 46.60 -1 2 -3 2727.43 45.40 -1 2 -3 2740.63 46.40 1 -2 3 2712.93 46.00 1 -2 3 2692.33 45.80 1 -2 3 2720.93 46.20 1 -2 3 2959.00 47.30 -2 2 -3 52.19 2.40 -2 2 -3 51.79 2.60 -2 2 -3 58.09 3.30 -2 2 -3 56.19 3.40 2 -2 3 51.99 2.30 2 -2 3 59.29 3.70 2 -2 3 51.39 2.20 2 -2 3 52.39 2.30 2 -2 3 54.49 2.40 2 -2 3 60.79 3.60 -3 2 -3 1752.02 29.80 -3 2 -3 1708.03 33.00 -3 2 -3 1759.42 32.30 -3 2 -3 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10.70 15 3 -4 115.19 11.00 15 3 -4 95.09 9.90 15 3 -4 110.19 11.30 -15 -3 4 96.59 9.80 -15 -3 4 95.89 9.60 -15 -3 4 92.19 11.20 -15 -3 4 104.79 12.30 14 3 -4 48.10 6.20 14 3 -4 46.10 6.60 14 3 -4 39.30 6.00 14 3 -4 44.00 6.00 -14 -3 4 35.50 5.20 -14 -3 4 40.10 5.50 -14 -3 4 28.60 7.20 -14 -3 4 52.89 8.90 13 3 -4 29.80 5.60 13 3 -4 15.90 4.40 13 3 -4 30.50 5.00 13 3 -4 27.40 5.10 -13 -3 4 22.40 4.30 -13 -3 4 25.60 2.50 -13 -3 4 25.80 4.60 -13 -3 4 34.00 7.00 12 3 -4 76.49 7.40 12 3 -4 75.49 7.20 12 3 -4 87.29 8.20 12 3 -4 96.79 7.40 -12 -3 4 85.59 9.30 -12 -3 4 93.79 7.40 -12 -3 4 93.59 6.10 -12 -3 4 74.39 5.90 -12 -3 4 77.09 8.60 11 3 -4 177.48 9.00 11 3 -4 173.78 9.70 11 3 -4 176.28 8.70 11 3 -4 185.08 8.50 -11 -3 4 183.88 8.40 -11 -3 4 172.58 8.60 -11 -3 4 168.28 7.80 -11 -3 4 191.78 8.00 -11 -3 4 159.08 11.60 10 3 -4 4.70 2.60 10 3 -4 -3.10 2.40 10 3 -4 4.00 4.10 -10 -3 4 2.70 2.50 -10 -3 4 4.60 2.40 -10 -3 4 4.00 2.60 -10 -3 4 3.10 2.50 -10 -3 4 2.00 4.10 9 3 -4 71.69 5.70 9 3 -4 87.79 6.00 9 3 -4 69.79 6.10 9 3 -4 81.89 5.60 -9 -3 4 85.49 5.80 -9 -3 4 64.19 8.20 -9 -3 4 78.39 5.80 -9 -3 4 87.59 5.80 8 3 -4 19.80 2.90 8 3 -4 21.00 3.30 8 3 -4 19.60 3.20 8 3 -4 25.60 3.40 -8 -3 4 23.30 1.90 -8 -3 4 21.90 3.30 -8 -3 4 21.40 3.20 -8 -3 4 19.90 2.80 -8 -3 4 22.80 3.20 -8 -3 4 24.40 4.50 7 3 -4 1.30 1.70 7 3 -4 2.60 2.00 7 3 -4 1.80 1.90 7 3 -4 0.40 1.90 7 3 -4 5.30 2.80 -7 -3 4 3.80 3.20 -7 -3 4 1.10 1.20 -7 -3 4 -0.40 1.70 -7 -3 4 3.20 1.90 -7 -3 4 3.60 2.00 -7 -3 4 -0.50 1.80 6 3 -4 236.88 7.80 6 3 -4 240.58 8.30 6 3 -4 233.18 8.70 6 3 -4 238.98 8.20 -6 -3 4 241.48 8.20 -6 -3 4 244.08 8.40 -6 -3 4 237.68 8.10 -6 -3 4 233.58 6.40 -6 -3 4 227.58 8.00 -6 -3 4 245.88 10.70 5 3 -4 180.98 6.80 5 3 -4 181.68 6.50 5 3 -4 184.28 7.00 5 3 -4 174.78 7.20 -5 -3 4 180.68 6.70 -5 -3 4 188.88 9.10 -5 -3 4 175.18 6.80 -5 -3 4 185.28 5.80 -5 -3 4 184.98 6.80 -5 -3 4 175.78 7.00 4 3 -4 261.17 8.20 4 3 -4 262.47 8.70 4 3 -4 244.68 8.10 4 3 -4 257.07 7.70 -4 -3 4 263.37 7.60 -4 -3 4 251.87 10.10 -4 -3 4 262.87 8.20 -4 -3 4 256.77 8.00 -4 -3 4 256.67 8.20 -4 -3 4 265.17 8.10 -4 -3 4 267.07 5.40 3 3 -4 2056.79 37.50 3 3 -4 2050.19 38.20 3 3 -4 2125.29 37.90 3 3 -4 2098.19 37.10 -3 -3 4 2056.39 37.80 -3 -3 4 2031.90 37.30 -3 -3 4 2036.80 37.40 -3 -3 4 2061.99 37.20 -3 -3 4 2038.50 37.70 -3 -3 4 2156.28 35.00 -3 -3 4 2090.89 40.70 2 3 -4 2304.17 39.90 2 3 -4 2239.08 40.50 2 3 -4 2257.27 40.30 2 3 -4 2262.77 41.00 2 3 -4 2277.17 38.50 -2 -3 4 2263.17 40.90 -2 -3 4 2262.67 40.30 -2 -3 4 2267.97 40.60 -2 -3 4 2317.87 38.80 -2 -3 4 2273.67 40.70 -2 -3 4 2271.27 40.20 1 3 -4 337.77 8.30 1 3 -4 324.97 9.10 1 3 -4 334.37 7.90 1 3 -4 332.37 8.50 1 3 -4 345.97 8.90 -1 -3 4 332.07 8.80 -1 -3 4 353.36 8.60 -1 -3 4 331.57 9.70 -1 -3 4 336.87 8.70 -1 -3 4 349.87 8.30 -1 -3 4 335.47 8.90 0 3 -4 2761.22 47.20 0 3 -4 2843.12 48.60 0 3 -4 2763.52 47.80 0 3 -4 2717.13 47.50 0 3 -4 2822.02 48.10 0 -3 4 2752.12 47.60 0 -3 4 2768.32 49.80 0 -3 4 2684.73 47.80 0 -3 4 2976.00 48.40 0 -3 4 2753.42 48.10 0 -3 4 2801.72 48.10 -1 3 -4 1293.47 23.90 -1 3 -4 1284.77 24.30 -1 3 -4 1302.07 23.00 -1 3 -4 1290.47 24.40 -1 3 -4 1281.17 23.20 -1 3 -4 1296.37 24.60 1 -3 4 1392.86 25.20 1 -3 4 1294.97 24.10 1 -3 4 1297.97 23.90 1 -3 4 1298.97 26.30 1 -3 4 1269.17 23.70 1 -3 4 1296.97 23.60 -2 3 -4 4.30 0.90 -2 3 -4 5.00 1.50 -2 3 -4 6.70 1.40 -2 3 -4 4.20 1.80 -2 3 -4 7.00 1.10 -2 3 -4 4.10 1.60 2 -3 4 1.60 2.00 2 -3 4 8.00 1.50 2 -3 4 4.80 2.30 2 -3 4 6.00 1.40 2 -3 4 4.20 1.30 2 -3 4 5.60 2.20 2 -3 4 4.10 1.20 -3 3 -4 1887.81 35.20 -3 3 -4 1762.72 35.10 -3 3 -4 1892.71 32.70 -3 3 -4 1930.01 35.20 3 -3 4 1869.21 32.60 3 -3 4 1953.70 36.30 3 -3 4 1876.31 32.60 3 -3 4 1887.21 32.70 3 -3 4 1900.11 36.60 3 -3 4 1880.51 32.40 3 -3 4 1942.31 35.80 -4 3 -4 429.76 11.90 -4 3 -4 430.66 11.90 -4 3 -4 446.06 9.40 -4 3 -4 441.96 9.20 4 -3 4 451.25 9.20 4 -3 4 454.05 9.00 4 -3 4 468.55 13.20 4 -3 4 439.56 12.90 4 -3 4 451.85 12.70 4 -3 4 445.86 9.30 4 -3 4 450.85 9.20 -5 3 -4 23.20 3.50 -5 3 -4 22.10 1.80 -5 3 -4 23.30 4.40 -5 3 -4 27.70 1.80 5 -3 4 17.20 3.20 5 -3 4 26.00 2.00 5 -3 4 19.20 1.80 5 -3 4 20.50 4.20 5 -3 4 22.60 1.80 5 -3 4 29.60 4.20 5 -3 4 20.90 1.90 5 -3 4 22.80 4.10 -6 3 -4 196.78 8.50 -6 3 -4 185.28 8.10 -6 3 -4 202.98 9.70 -6 3 -4 194.08 9.00 6 -3 4 186.98 4.40 6 -3 4 184.88 8.70 6 -3 4 179.08 9.30 6 -3 4 196.58 4.40 -7 3 -4 490.85 14.90 -7 3 -4 488.75 14.30 -7 3 -4 511.45 15.60 -7 3 -4 473.05 16.00 7 -3 4 499.55 14.90 7 -3 4 492.85 9.00 -8 3 -4 3.50 3.70 -8 3 -4 6.30 3.20 -8 3 -4 11.20 3.60 -8 3 -4 8.60 3.70 8 -3 4 9.50 4.10 8 -3 4 5.50 3.20 -9 3 -4 195.08 11.10 -9 3 -4 182.68 9.30 -9 3 -4 187.68 10.40 -9 3 -4 173.08 10.20 9 -3 4 184.78 11.00 9 -3 4 176.58 9.40 -10 3 -4 365.86 15.00 -10 3 -4 375.16 15.90 -10 3 -4 360.66 13.30 -10 3 -4 356.56 14.90 10 -3 4 339.47 15.00 10 -3 4 366.76 13.60 -11 3 -4 4.30 4.30 -11 3 -4 -3.20 4.50 -11 3 -4 1.90 4.20 -11 3 -4 1.00 3.20 11 -3 4 5.30 4.10 11 -3 4 0.70 5.40 -12 3 -4 34.10 8.20 -12 3 -4 41.40 6.40 -12 3 -4 33.70 6.60 12 -3 4 49.00 6.60 12 -3 4 35.80 7.60 -13 3 -4 41.60 7.70 -13 3 -4 43.90 6.70 13 -3 4 49.90 9.00 13 -3 4 44.10 6.80 -14 3 -4 90.79 10.60 -14 3 -4 116.19 10.90 14 -3 4 107.49 12.00 14 -3 4 96.19 9.60 16 2 -4 36.30 7.10 16 2 -4 35.30 7.10 16 2 -4 29.10 7.10 -16 -2 4 36.80 6.30 -16 -2 4 22.10 7.70 15 2 -4 25.40 6.00 15 2 -4 30.40 6.00 15 2 -4 26.10 6.10 15 2 -4 26.80 5.50 -15 -2 4 20.60 7.20 -15 -2 4 31.20 5.50 -15 -2 4 17.00 5.10 -15 -2 4 31.10 8.90 14 2 -4 36.10 8.40 14 2 -4 35.00 5.60 14 2 -4 35.70 5.80 14 2 -4 37.00 5.30 -14 -2 4 38.20 5.20 -14 -2 4 48.40 8.60 -14 -2 4 39.90 5.10 -14 -2 4 45.90 8.00 13 2 -4 171.88 9.20 13 2 -4 171.08 10.10 13 2 -4 190.38 10.00 13 2 -4 200.58 9.50 13 2 -4 186.48 14.20 -13 -2 4 170.38 8.90 -13 -2 4 179.88 9.20 -13 -2 4 191.58 12.70 12 2 -4 2.80 3.20 12 2 -4 -0.40 5.10 12 2 -4 9.20 3.20 12 2 -4 6.00 3.50 12 2 -4 7.10 3.30 -12 -2 4 8.70 5.40 -12 -2 4 7.40 3.10 -12 -2 4 11.90 4.90 11 2 -4 6.60 4.60 11 2 -4 2.50 3.00 11 2 -4 9.20 3.00 11 2 -4 1.00 2.70 -11 -2 4 3.00 2.50 -11 -2 4 1.80 2.20 -11 -2 4 1.60 2.20 -11 -2 4 1.50 4.30 -11 -2 4 5.00 4.10 -11 -2 4 3.60 2.40 10 2 -4 376.06 11.70 10 2 -4 388.86 12.60 10 2 -4 385.76 15.10 10 2 -4 374.46 11.40 10 2 -4 380.86 12.00 -10 -2 4 380.86 11.60 -10 -2 4 390.26 10.70 -10 -2 4 371.16 10.80 -10 -2 4 369.96 11.40 -10 -2 4 395.96 15.50 9 2 -4 0.70 3.70 9 2 -4 0.10 2.00 9 2 -4 1.10 2.10 9 2 -4 0.90 1.90 9 2 -4 2.80 2.30 -9 -2 4 0.50 1.90 -9 -2 4 4.50 2.30 -9 -2 4 -1.10 1.80 -9 -2 4 5.30 3.80 -9 -2 4 4.50 2.30 8 2 -4 280.07 9.50 8 2 -4 290.97 9.90 8 2 -4 293.37 9.40 8 2 -4 279.67 9.00 8 2 -4 297.37 12.20 -8 -2 4 289.67 9.30 -8 -2 4 294.27 12.20 -8 -2 4 280.67 9.20 -8 -2 4 288.67 9.10 -8 -2 4 294.37 9.40 7 2 -4 421.26 11.40 7 2 -4 428.96 12.10 7 2 -4 427.46 14.20 7 2 -4 416.06 12.60 7 2 -4 445.06 11.80 7 2 -4 442.56 11.20 -7 -2 4 422.66 14.40 -7 -2 4 440.76 11.40 -7 -2 4 431.36 11.40 -7 -2 4 421.16 11.40 -7 -2 4 393.06 7.70 -7 -2 4 439.36 11.70 6 2 -4 59.79 4.80 6 2 -4 52.19 3.80 6 2 -4 53.59 5.90 6 2 -4 56.89 4.40 6 2 -4 54.79 4.10 6 2 -4 52.79 4.20 -6 -2 4 53.69 2.50 -6 -2 4 51.69 3.90 -6 -2 4 58.99 4.00 -6 -2 4 52.49 4.20 -6 -2 4 53.29 6.00 -6 -2 4 61.79 4.10 5 2 -4 1385.26 26.80 5 2 -4 1373.76 27.30 5 2 -4 1385.56 29.50 5 2 -4 1396.16 26.40 5 2 -4 1391.46 26.90 -5 -2 4 1394.06 26.50 -5 -2 4 1421.76 24.70 -5 -2 4 1404.16 29.80 -5 -2 4 1379.86 26.60 -5 -2 4 1396.96 27.10 -5 -2 4 1373.46 26.80 4 2 -4 4137.49 69.49 4 2 -4 4038.60 69.39 4 2 -4 4055.79 69.89 4 2 -4 4092.09 68.89 -4 -2 4 3907.21 68.89 -4 -2 4 4115.09 69.59 -4 -2 4 4095.29 67.89 -4 -2 4 4228.58 72.89 -4 -2 4 4078.89 69.69 -4 -2 4 3985.20 69.09 3 2 -4 917.61 18.50 3 2 -4 915.61 18.00 3 2 -4 905.21 18.70 3 2 -4 908.71 18.40 -3 -2 4 919.91 17.90 -3 -2 4 903.11 20.80 -3 -2 4 912.71 18.10 -3 -2 4 913.71 18.30 -3 -2 4 909.51 18.50 -3 -2 4 912.41 18.70 2 2 -4 43.10 3.20 2 2 -4 41.40 2.00 2 2 -4 40.70 3.00 2 2 -4 40.20 2.80 2 2 -4 44.00 3.10 -2 -2 4 43.20 2.40 -2 -2 4 36.50 3.00 -2 -2 4 42.70 4.60 -2 -2 4 41.20 2.90 -2 -2 4 46.30 3.20 1 2 -4 1180.28 22.30 1 2 -4 1163.18 21.80 1 2 -4 1174.08 20.90 1 2 -4 1130.99 21.40 1 2 -4 1161.88 22.00 -1 -2 4 1166.28 22.10 -1 -2 4 1238.88 21.40 -1 -2 4 1178.88 22.10 -1 -2 4 1128.69 21.60 0 2 -4 1908.11 33.90 0 2 -4 1978.10 34.40 0 2 -4 1941.91 34.50 0 2 -4 1986.30 34.10 0 2 -4 1966.70 33.70 0 -2 4 2123.29 34.70 0 -2 4 1863.41 34.40 0 -2 4 1905.11 33.90 0 -2 4 1946.51 34.40 0 -2 4 1949.30 34.30 -1 2 -4 17.90 2.10 -1 2 -4 16.70 1.90 -1 2 -4 19.50 2.10 -1 2 -4 20.90 1.80 -1 2 -4 15.50 1.80 -1 2 -4 18.50 2.00 1 -2 4 18.10 2.10 1 -2 4 17.80 2.00 1 -2 4 20.50 2.10 1 -2 4 18.20 1.90 1 -2 4 24.80 2.70 -2 2 -4 1.50 1.00 -2 2 -4 2.60 1.40 -2 2 -4 2.10 1.40 -2 2 -4 2.50 0.80 -2 2 -4 1.80 0.80 2 -2 4 2.80 1.10 2 -2 4 3.50 1.90 2 -2 4 3.30 1.20 2 -2 4 3.50 1.80 2 -2 4 1.70 1.00 2 -2 4 4.20 1.10 -3 2 -4 584.14 13.80 -3 2 -4 616.74 11.90 -3 2 -4 585.34 13.30 3 -2 4 602.94 11.60 3 -2 4 623.54 14.50 3 -2 4 591.94 11.90 3 -2 4 600.24 11.50 3 -2 4 636.24 14.70 3 -2 4 617.84 13.60 3 -2 4 589.24 11.80 -4 2 -4 67.89 4.50 -4 2 -4 74.99 5.00 -4 2 -4 75.49 2.80 -4 2 -4 73.09 4.40 -4 2 -4 72.89 2.90 4 -2 4 72.79 2.70 4 -2 4 80.69 2.70 4 -2 4 73.59 2.80 4 -2 4 71.59 5.30 4 -2 4 72.89 4.70 4 -2 4 71.69 5.40 -5 2 -4 262.47 9.90 -5 2 -4 247.48 8.50 -5 2 -4 262.57 5.30 -5 2 -4 255.87 9.30 -5 2 -4 238.88 8.50 -5 2 -4 252.37 5.20 5 -2 4 259.17 5.40 5 -2 4 254.67 5.40 5 -2 4 275.17 10.00 5 -2 4 277.17 9.80 5 -2 4 253.57 5.40 5 -2 4 259.27 9.00 5 -2 4 260.97 5.70 -6 2 -4 466.45 13.10 -6 2 -4 450.05 14.10 6 -2 4 443.16 14.00 6 -2 4 487.35 13.70 6 -2 4 466.25 8.40 6 -2 4 468.35 14.70 -7 2 -4 149.69 7.40 -7 2 -4 145.49 7.70 -7 2 -4 143.69 8.00 -7 2 -4 145.69 9.00 7 -2 4 141.69 8.20 7 -2 4 158.98 7.80 7 -2 4 160.68 8.70 -8 2 -4 938.61 23.80 -8 2 -4 912.51 23.30 -8 2 -4 912.61 21.70 -8 2 -4 913.01 22.80 8 -2 4 953.00 22.90 8 -2 4 915.61 21.80 -9 2 -4 64.69 7.30 -9 2 -4 55.89 6.60 -9 2 -4 44.80 5.60 -9 2 -4 67.59 6.10 9 -2 4 66.69 7.70 9 -2 4 54.69 6.30 -10 2 -4 2.90 3.70 -10 2 -4 5.00 3.80 -10 2 -4 2.60 4.10 -10 2 -4 12.30 3.80 10 -2 4 4.50 3.30 10 -2 4 3.70 4.10 -11 2 -4 79.39 8.50 -11 2 -4 63.29 6.80 -11 2 -4 75.79 9.50 11 -2 4 68.29 7.60 11 -2 4 71.39 3.90 11 -2 4 80.49 3.20 11 -2 4 88.29 9.70 -12 2 -4 81.79 7.90 -12 2 -4 70.89 9.30 -12 2 -4 90.39 9.60 12 -2 4 84.79 8.80 12 -2 4 88.29 4.70 12 -2 4 88.19 3.90 12 -2 4 82.89 8.70 -13 2 -4 51.09 8.60 -13 2 -4 61.59 7.20 13 -2 4 50.39 4.60 13 -2 4 58.79 6.80 13 -2 4 57.39 4.20 13 -2 4 48.40 7.70 -14 2 -4 6.70 4.70 -14 2 -4 8.60 5.90 14 -2 4 -4.50 7.20 14 -2 4 18.20 5.90 14 -2 4 1.40 2.70 14 -2 4 4.90 2.80 15 1 -4 144.39 10.50 15 1 -4 129.89 13.00 15 1 -4 126.89 10.50 15 1 -4 113.99 10.20 15 1 -4 116.59 9.50 -15 -1 4 125.49 9.00 -15 -1 4 143.99 16.20 -15 -1 4 97.19 12.20 14 1 -4 57.99 5.90 14 1 -4 47.10 5.70 14 1 -4 49.60 9.00 14 1 -4 56.29 6.10 14 1 -4 51.89 6.20 -14 -1 4 51.09 5.20 -14 -1 4 53.69 5.30 -14 -1 4 60.59 9.20 -14 -1 4 64.59 9.10 13 1 -4 16.20 6.70 13 1 -4 21.30 4.30 13 1 -4 16.40 3.90 13 1 -4 23.00 4.20 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74.29 7.90 -6 -10 5 79.89 9.70 -6 -10 5 58.19 6.60 -6 -10 5 57.49 6.80 5 10 -5 458.15 15.50 5 10 -5 430.86 18.00 5 10 -5 437.96 16.50 -5 -10 5 442.46 17.20 -5 -10 5 420.86 16.10 -5 -10 5 402.96 15.70 -5 -10 5 415.56 16.80 -5 -10 5 429.56 16.20 4 10 -5 494.65 18.80 4 10 -5 477.95 18.70 4 10 -5 488.65 14.80 -4 -10 5 472.25 16.80 -4 -10 5 507.95 18.40 -4 -10 5 487.05 17.80 -4 -10 5 491.65 16.90 -4 -10 5 475.25 16.80 3 10 -5 15.80 4.40 3 10 -5 8.60 3.50 3 10 -5 8.50 5.00 -3 -10 5 10.60 4.80 -3 -10 5 15.80 4.50 -3 -10 5 14.20 4.10 -3 -10 5 5.60 4.80 -3 -10 5 8.50 4.40 2 10 -5 205.48 10.80 2 10 -5 199.88 9.10 2 10 -5 200.08 9.80 2 10 -5 197.48 12.10 -2 -10 5 196.98 10.80 -2 -10 5 209.08 11.00 -2 -10 5 224.98 11.70 -2 -10 5 221.58 13.30 -2 -10 5 199.58 10.90 1 10 -5 681.43 17.60 1 10 -5 687.33 16.50 1 10 -5 674.03 19.20 1 10 -5 699.73 21.20 -1 -10 5 678.63 22.50 -1 -10 5 686.43 19.60 -1 -10 5 667.93 19.70 -1 -10 5 675.13 20.50 -1 -10 5 682.33 19.60 0 10 -5 62.69 7.20 0 10 -5 58.99 6.70 0 10 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42.60 6.10 -4 -8 9 58.89 7.00 -4 -8 9 60.29 7.40 -4 -8 9 58.69 7.70 3 8 -9 32.70 4.80 3 8 -9 37.60 6.80 -3 -8 9 32.40 5.70 -3 -8 9 35.80 6.90 -3 -8 9 40.50 9.90 -3 -8 9 32.80 6.10 -3 -8 9 35.50 5.50 -3 -8 9 27.90 5.50 2 8 -9 163.18 10.00 2 8 -9 165.58 9.50 2 8 -9 159.78 8.50 2 8 -9 168.48 11.60 -2 -8 9 162.78 12.20 -2 -8 9 152.48 12.30 -2 -8 9 142.49 9.70 -2 -8 9 161.38 9.80 -2 -8 9 158.08 11.20 1 8 -9 86.49 6.80 1 8 -9 101.59 8.60 1 8 -9 80.19 9.80 1 8 -9 96.59 8.20 1 8 -9 92.19 7.60 -1 -8 9 98.99 11.10 -1 -8 9 96.29 8.70 -1 -8 9 92.39 8.60 -1 -8 9 90.39 9.30 -1 -8 9 86.39 8.10 0 8 -9 14.30 3.50 0 8 -9 13.50 3.20 0 8 -9 9.50 4.20 0 8 -9 3.50 4.70 0 8 -9 10.40 3.90 0 -8 9 4.90 3.60 0 -8 9 9.50 4.00 0 -8 9 13.50 4.20 0 -8 9 10.60 5.70 0 -8 9 3.00 4.40 -1 8 -9 185.78 7.50 -1 8 -9 189.18 10.30 -1 8 -9 200.68 7.20 -1 8 -9 198.28 11.60 -1 8 -9 203.78 10.40 1 -8 9 178.68 13.50 1 -8 9 193.28 11.40 1 -8 9 187.18 10.40 1 -8 9 186.28 10.40 1 -8 9 182.58 10.00 -2 8 -9 391.06 14.30 -2 8 -9 395.36 13.90 -2 8 -9 379.66 14.90 2 -8 9 426.26 18.80 2 -8 9 383.76 13.90 2 -8 9 382.16 14.20 2 -8 9 374.16 13.70 2 -8 9 402.76 15.40 -3 8 -9 37.90 5.60 -3 8 -9 42.30 5.60 -3 8 -9 46.00 6.40 3 -8 9 46.90 6.30 3 -8 9 40.20 5.30 3 -8 9 50.19 8.90 3 -8 9 36.80 5.10 -4 8 -9 45.20 5.70 -4 8 -9 47.20 5.40 -4 8 -9 53.79 6.90 4 -8 9 47.50 8.60 4 -8 9 51.69 5.60 4 -8 9 55.99 5.90 4 -8 9 53.69 7.10 -5 8 -9 147.69 9.00 -5 8 -9 141.19 10.60 -5 8 -9 127.09 14.00 5 -8 9 139.49 10.30 5 -8 9 134.89 11.50 5 -8 9 163.98 15.80 5 -8 9 133.19 8.90 5 -8 9 119.29 8.60 -6 8 -9 62.89 7.90 -6 8 -9 71.89 11.10 -6 8 -9 77.69 8.60 6 -8 9 68.19 11.00 6 -8 9 78.59 7.90 6 -8 9 62.09 7.50 6 -8 9 77.49 8.20 6 -8 9 66.39 7.20 -7 8 -9 7.40 7.60 -7 8 -9 10.70 6.40 7 -8 9 23.40 4.60 7 -8 9 19.20 9.90 7 -8 9 27.30 6.00 7 -8 9 13.50 6.60 12 7 -9 62.29 9.60 12 7 -9 90.49 10.40 -12 -7 9 77.79 9.80 -12 -7 9 72.29 7.90 -12 -7 9 96.69 15.00 -12 -7 9 76.59 8.70 -12 -7 9 85.29 11.00 11 7 -9 5.50 5.90 11 7 -9 -1.50 6.60 11 7 -9 -2.80 6.70 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133.19 10.50 10 4 -9 109.79 9.50 10 4 -9 105.59 10.00 -10 -4 9 116.19 5.70 -10 -4 9 110.59 9.70 -10 -4 9 117.99 9.70 -10 -4 9 144.89 16.10 -10 -4 9 110.99 9.50 9 4 -9 190.28 10.80 9 4 -9 192.78 11.60 9 4 -9 192.88 11.00 9 4 -9 171.48 9.60 -9 -4 9 176.08 10.50 -9 -4 9 188.88 11.40 -9 -4 9 145.29 11.80 -9 -4 9 192.28 7.80 -9 -4 9 196.48 10.60 8 4 -9 67.09 7.70 8 4 -9 75.99 8.10 8 4 -9 66.29 8.00 -8 -4 9 67.19 7.40 -8 -4 9 84.59 8.40 -8 -4 9 69.99 7.70 -8 -4 9 53.19 8.40 -8 -4 9 74.69 7.50 -8 -4 9 76.39 6.10 7 4 -9 811.42 24.00 7 4 -9 792.72 21.60 7 4 -9 790.82 22.40 -7 -4 9 805.92 21.20 -7 -4 9 824.52 19.40 -7 -4 9 802.22 21.40 -7 -4 9 837.82 21.50 -7 -4 9 792.72 22.30 -7 -4 9 820.02 26.70 6 4 -9 98.69 8.20 6 4 -9 106.39 7.40 6 4 -9 117.39 7.40 6 4 -9 106.39 7.70 6 4 -9 104.49 8.10 -6 -4 9 106.79 7.40 -6 -4 9 107.19 8.40 -6 -4 9 88.59 11.30 -6 -4 9 104.59 7.50 -6 -4 9 111.69 7.60 -6 -4 9 115.79 7.90 5 4 -9 9.30 3.40 5 4 -9 15.00 3.80 5 4 -9 12.10 3.50 5 4 -9 16.30 3.50 -5 -4 9 8.70 3.40 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5.90 3.70 6 6 -10 1.90 3.80 6 6 -10 2.00 4.60 -6 -6 10 0.40 3.80 -6 -6 10 3.50 4.60 -6 -6 10 -0.10 3.50 -6 -6 10 -4.60 3.70 -6 -6 10 6.90 4.20 -6 -6 10 2.10 7.40 5 6 -10 5.00 4.00 5 6 -10 1.50 3.40 5 6 -10 3.40 4.20 -5 -6 10 4.80 3.70 -5 -6 10 2.00 3.50 -5 -6 10 3.10 6.40 -5 -6 10 2.40 3.40 -5 -6 10 4.40 4.20 4 6 -10 11.40 3.50 4 6 -10 7.60 4.00 4 6 -10 6.40 4.30 -4 -6 10 8.00 3.80 -4 -6 10 8.00 3.60 -4 -6 10 7.90 3.60 -4 -6 10 11.50 4.50 3 6 -10 186.28 9.60 3 6 -10 184.08 11.30 3 6 -10 191.28 9.30 -3 -6 10 193.48 11.70 -3 -6 10 192.08 9.80 -3 -6 10 181.48 10.00 -3 -6 10 173.78 10.40 -3 -6 10 165.78 11.00 2 6 -10 112.79 7.70 2 6 -10 111.89 9.20 2 6 -10 116.89 7.30 -2 -6 10 111.09 8.60 -2 -6 10 111.69 7.90 -2 -6 10 123.79 9.50 -2 -6 10 111.29 8.40 -2 -6 10 110.89 12.10 1 6 -10 36.10 4.30 1 6 -10 39.70 4.90 1 6 -10 36.60 4.50 1 6 -10 29.70 6.10 1 6 -10 36.60 4.70 1 6 -10 37.10 5.60 -1 -6 10 38.00 4.90 -1 -6 10 37.70 6.50 -1 -6 10 36.20 8.50 -1 -6 10 34.00 5.30 -1 -6 10 35.30 6.20 -1 -6 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284.37 11.20 4 -6 10 262.27 15.00 -5 6 -10 37.60 5.80 -5 6 -10 48.90 5.90 -5 6 -10 40.00 6.30 5 -6 10 37.00 7.10 5 -6 10 34.50 4.60 5 -6 10 38.70 4.40 5 -6 10 45.40 6.10 5 -6 10 41.70 5.00 -6 6 -10 156.68 8.20 -6 6 -10 158.58 10.90 -6 6 -10 172.58 10.00 6 -6 10 169.88 9.00 6 -6 10 169.48 14.70 6 -6 10 164.88 10.70 6 -6 10 171.18 8.20 6 -6 10 167.68 8.60 -7 6 -10 124.69 6.60 -7 6 -10 140.99 10.30 -7 6 -10 112.99 10.30 -7 6 -10 153.88 14.20 -7 6 -10 114.89 6.80 7 -6 10 143.69 11.30 7 -6 10 119.29 7.10 7 -6 10 133.99 15.40 7 -6 10 125.79 7.90 7 -6 10 142.69 8.60 -8 6 -10 6.80 5.40 -8 6 -10 2.10 6.40 -8 6 -10 3.20 4.60 8 -6 10 -1.30 4.10 8 -6 10 -8.60 5.90 8 -6 10 -2.40 3.30 8 -6 10 4.70 7.90 13 5 -10 68.49 11.00 13 5 -10 71.59 10.70 13 5 -10 67.59 9.60 -13 -5 10 58.39 16.60 -13 -5 10 61.59 8.70 -13 -5 10 58.29 8.10 -13 -5 10 72.69 10.00 12 5 -10 -3.80 5.90 12 5 -10 2.50 6.80 12 5 -10 -5.40 6.80 -12 -5 10 6.40 5.60 -12 -5 10 9.90 12.00 -12 -5 10 5.70 6.40 -12 -5 10 0.40 7.20 11 5 -10 15.30 6.90 11 5 -10 15.30 6.30 11 5 -10 13.80 6.70 11 5 -10 13.30 5.70 -11 -5 10 13.60 3.30 -11 -5 10 18.60 7.00 -11 -5 10 0.50 10.10 -11 -5 10 11.10 5.90 -11 -5 10 4.00 6.00 -11 -5 10 12.90 7.60 10 5 -10 27.90 6.80 10 5 -10 29.50 6.00 10 5 -10 23.80 6.30 10 5 -10 16.40 5.50 -10 -5 10 22.10 6.70 -10 -5 10 22.50 5.50 -10 -5 10 40.40 10.30 -10 -5 10 29.00 6.00 -10 -5 10 33.10 4.50 -10 -5 10 29.70 6.10 9 5 -10 69.39 7.80 9 5 -10 64.79 7.20 9 5 -10 52.69 7.20 9 5 -10 40.90 6.30 -9 -5 10 57.29 7.30 -9 -5 10 34.70 6.10 -9 -5 10 45.00 6.60 -9 -5 10 48.60 10.10 -9 -5 10 51.59 5.40 -9 -5 10 50.69 6.50 8 5 -10 9.20 4.60 8 5 -10 10.80 4.80 8 5 -10 13.60 4.70 8 5 -10 19.20 4.80 -8 -5 10 4.80 3.80 -8 -5 10 20.00 5.70 -8 -5 10 16.90 4.80 -8 -5 10 10.20 4.00 -8 -5 10 13.90 3.90 -8 -5 10 16.60 8.10 7 5 -10 232.88 12.90 7 5 -10 222.28 10.90 7 5 -10 219.28 11.30 7 5 -10 228.68 12.00 -7 -5 10 226.88 11.60 -7 -5 10 208.28 16.70 -7 -5 10 209.68 13.40 -7 -5 10 217.68 11.50 -7 -5 10 226.98 10.60 -7 -5 10 204.48 12.10 6 5 -10 31.00 5.00 6 5 -10 25.80 5.00 6 5 -10 26.70 4.60 -6 -5 10 32.50 5.00 -6 -5 10 34.80 5.40 -6 -5 10 22.90 4.50 5 5 -10 135.79 9.10 5 5 -10 104.99 7.90 5 5 -10 108.09 9.20 -5 -5 10 120.69 9.00 -5 -5 10 126.49 8.70 -5 -5 10 129.39 9.30 -5 -5 10 119.29 12.40 4 5 -10 385.06 14.30 4 5 -10 425.26 13.40 4 5 -10 402.56 15.30 4 5 -10 410.16 13.90 -4 -5 10 383.46 15.30 -4 -5 10 397.36 14.30 -4 -5 10 403.16 14.70 3 5 -10 573.84 16.40 3 5 -10 547.95 13.70 3 5 -10 558.04 15.70 3 5 -10 572.54 17.90 -3 -5 10 568.84 17.90 -3 -5 10 529.15 16.50 -3 -5 10 549.74 16.80 -3 -5 10 541.95 16.40 -3 -5 10 514.45 17.30 2 5 -10 62.29 6.40 2 5 -10 56.39 5.00 2 5 -10 56.49 7.10 -2 -5 10 59.89 6.20 -2 -5 10 59.19 6.40 -2 -5 10 60.99 7.20 -2 -5 10 54.99 6.20 -2 -5 10 61.19 6.70 1 5 -10 425.36 13.20 1 5 -10 429.86 12.70 1 5 -10 450.35 12.80 1 5 -10 444.36 15.10 -1 -5 10 445.86 16.50 -1 -5 10 435.16 19.80 -1 -5 10 428.16 13.90 -1 -5 10 437.46 15.20 -1 -5 10 450.25 14.40 -1 -5 10 430.56 13.80 0 5 -10 541.15 13.50 0 5 -10 557.54 14.60 0 5 -10 550.94 15.20 0 5 -10 528.55 16.00 0 5 -10 552.74 14.30 0 5 -10 580.44 17.10 0 -5 10 534.25 15.50 0 -5 10 526.15 16.80 0 -5 10 540.95 16.00 0 -5 10 531.05 21.50 0 -5 10 558.24 16.00 0 -5 10 572.64 18.90 -1 5 -10 63.49 5.00 -1 5 -10 74.99 5.30 -1 5 -10 70.19 7.20 -1 5 -10 59.69 6.40 -1 5 -10 68.89 5.30 -1 5 -10 77.19 6.40 1 -5 10 75.09 7.50 1 -5 10 73.19 6.20 1 -5 10 66.39 6.50 1 -5 10 75.69 7.30 -2 5 -10 294.07 9.50 -2 5 -10 291.87 8.40 -2 5 -10 302.57 8.40 -2 5 -10 298.07 11.70 -2 5 -10 294.97 11.40 -2 5 -10 291.57 11.00 2 -5 10 289.17 14.20 2 -5 10 263.97 10.70 2 -5 10 296.77 10.80 2 -5 10 281.67 11.70 -3 5 -10 380.56 12.60 -3 5 -10 333.57 12.00 -3 5 -10 367.56 13.40 -3 5 -10 378.06 11.30 3 -5 10 362.26 12.10 3 -5 10 366.96 11.90 3 -5 10 352.96 16.00 3 -5 10 364.06 13.20 -4 5 -10 40.00 5.60 -4 5 -10 39.90 4.70 -4 5 -10 30.30 4.40 -4 5 -10 39.00 4.60 4 -5 10 35.50 5.40 4 -5 10 28.50 6.50 4 -5 10 29.50 6.50 4 -5 10 34.80 4.50 4 -5 10 35.20 4.30 -5 5 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10 17.90 6.10 -12 -4 10 18.00 6.70 11 4 -10 37.70 6.50 11 4 -10 51.19 7.60 11 4 -10 46.10 7.50 11 4 -10 29.00 6.50 -11 -4 10 44.30 6.90 -11 -4 10 46.70 6.80 -11 -4 10 43.60 3.60 -11 -4 10 63.89 10.10 -11 -4 10 48.60 11.70 -11 -4 10 37.40 7.10 10 4 -10 15.00 5.60 10 4 -10 19.00 5.30 10 4 -10 15.30 5.10 10 4 -10 14.40 5.20 -10 -4 10 20.40 6.40 -10 -4 10 13.10 5.30 -10 -4 10 16.90 4.90 -10 -4 10 16.40 4.90 -10 -4 10 25.10 9.90 -10 -4 10 12.00 3.10 9 4 -10 2.20 3.70 9 4 -10 -0.90 4.20 9 4 -10 6.10 4.20 9 4 -10 -7.50 4.20 -9 -4 10 1.80 3.50 -9 -4 10 7.20 4.20 -9 -4 10 3.20 4.10 -9 -4 10 4.70 7.90 -9 -4 10 1.80 3.00 8 4 -10 121.89 10.40 8 4 -10 122.59 9.70 8 4 -10 125.49 9.40 -8 -4 10 127.69 15.90 -8 -4 10 115.09 9.20 -8 -4 10 128.49 7.60 -8 -4 10 131.19 9.20 -8 -4 10 116.79 9.40 7 4 -10 17.00 4.40 7 4 -10 1.00 4.00 7 4 -10 12.80 4.40 -7 -4 10 10.90 4.20 -7 -4 10 12.20 3.70 -7 -4 10 11.70 4.00 -7 -4 10 8.20 3.40 6 4 -10 374.66 14.80 6 4 -10 376.96 12.40 6 4 -10 375.56 14.40 -6 -4 10 386.16 13.10 -6 -4 10 393.76 13.90 -6 -4 10 357.06 14.90 -6 -4 10 365.56 13.80 5 4 -10 742.23 21.40 5 4 -10 748.63 17.90 5 4 -10 740.53 20.30 5 4 -10 793.22 19.90 5 4 -10 753.72 20.80 -5 -4 10 754.12 20.60 -5 -4 10 767.02 21.60 -5 -4 10 762.12 20.00 -5 -4 10 746.73 25.90 -5 -4 10 768.52 20.20 -5 -4 10 784.82 20.30 4 4 -10 46.20 5.60 4 4 -10 46.20 3.80 4 4 -10 51.89 5.90 4 4 -10 52.09 6.20 4 4 -10 33.80 4.40 -4 -4 10 49.40 6.00 -4 -4 10 25.70 6.70 -4 -4 10 43.80 5.20 -4 -4 10 51.19 5.80 3 4 -10 555.54 13.20 3 4 -10 577.94 15.60 3 4 -10 575.64 16.20 3 4 -10 556.74 16.70 3 4 -10 557.84 17.20 -3 -4 10 548.05 17.30 -3 -4 10 564.24 17.30 -3 -4 10 560.64 15.90 -3 -4 10 570.74 16.20 -3 -4 10 561.24 16.60 2 4 -10 628.74 18.20 2 4 -10 636.34 15.10 2 4 -10 647.94 16.50 2 4 -10 663.93 17.20 -2 -4 10 652.43 18.60 -2 -4 10 644.54 19.10 -2 -4 10 621.84 22.60 -2 -4 10 644.94 17.20 -2 -4 10 626.54 17.00 -2 -4 10 625.14 17.50 1 4 -10 274.47 9.70 1 4 -10 309.77 10.40 1 4 -10 289.47 9.90 1 4 -10 297.77 11.60 1 4 -10 264.17 10.70 -1 -4 10 296.57 15.80 -1 -4 10 280.37 11.70 -1 -4 10 289.57 10.70 -1 -4 10 280.27 12.60 -1 -4 10 304.37 10.70 -1 -4 10 280.57 11.00 0 4 -10 148.49 5.80 0 4 -10 147.89 8.10 0 4 -10 158.88 7.50 0 4 -10 174.98 8.80 0 4 -10 157.58 7.20 0 4 -10 161.28 7.50 0 -4 10 168.38 9.10 0 -4 10 156.28 8.10 0 -4 10 167.08 10.40 0 -4 10 171.88 8.00 0 -4 10 153.58 12.60 0 -4 10 161.98 8.00 -1 4 -10 970.60 20.90 -1 4 -10 1012.00 23.60 -1 4 -10 1011.00 23.40 -1 4 -10 980.20 22.80 -1 4 -10 993.70 21.10 -1 4 -10 994.20 19.90 1 -4 10 1012.30 26.50 1 -4 10 1003.30 28.80 1 -4 10 999.90 23.00 1 -4 10 1003.80 24.60 1 -4 10 976.80 22.30 1 -4 10 1011.20 22.50 -2 4 -10 177.28 8.70 -2 4 -10 171.28 6.50 -2 4 -10 164.58 8.30 -2 4 -10 165.18 6.40 -2 4 -10 167.48 6.40 -2 4 -10 167.88 8.50 2 -4 10 174.38 7.80 2 -4 10 176.08 7.70 2 -4 10 156.98 10.90 2 -4 10 153.08 8.10 -3 4 -10 188.18 8.70 -3 4 -10 183.68 8.50 -3 4 -10 180.18 9.20 -3 4 -10 186.58 5.40 -3 4 -10 189.88 7.20 3 -4 10 180.98 17.20 3 -4 10 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8.10 2 -6 -20 13.40 11.80 -2 6 20 22.80 6.80 -2 6 20 20.50 9.20 -2 6 20 3.30 6.80 1 -6 -20 71.29 13.90 1 -6 -20 99.09 12.40 1 -6 -20 87.89 10.20 -1 6 20 71.19 8.70 -1 6 20 45.00 10.20 -1 6 20 61.49 8.20 0 -6 -20 108.09 10.80 0 -6 -20 110.49 11.40 0 6 20 93.89 9.90 0 6 20 75.99 10.90 0 6 20 114.29 16.50 0 6 20 99.99 9.90 -1 -6 -20 28.70 7.50 -1 -6 -20 21.40 7.20 -1 -6 -20 17.90 7.20 -1 -6 -20 30.00 8.90 1 6 20 4.60 6.10 1 6 20 19.30 6.60 1 6 20 6.80 8.90 1 6 20 9.00 12.50 -2 -6 -20 -1.20 6.40 -2 -6 -20 3.40 7.60 -2 -6 -20 8.70 5.80 -2 -6 -20 0.60 5.90 2 6 20 -3.20 9.10 2 6 20 11.50 6.60 2 6 20 0.10 12.10 2 6 20 4.40 5.60 -3 -6 -20 115.59 13.10 -3 -6 -20 100.29 9.90 -3 -6 -20 104.49 12.50 -3 -6 -20 122.99 14.60 3 6 20 94.89 12.20 3 6 20 125.09 16.40 3 6 20 102.49 12.70 3 6 20 125.19 12.50 -4 -6 -20 5.50 6.10 -4 -6 -20 20.90 7.30 -4 -6 -20 8.90 6.80 -4 -6 -20 -0.90 6.10 4 6 20 7.30 6.30 4 6 20 17.50 11.90 4 6 20 -5.50 6.10 4 6 20 8.50 8.90 -5 -6 -20 21.00 6.90 -5 -6 -20 30.80 7.40 -5 -6 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11.60 -3 -8 -20 40.90 8.20 -3 -8 -20 67.29 11.30 -3 -8 -20 64.49 9.70 -3 -8 -20 35.50 9.00 3 8 20 60.49 13.10 3 8 20 67.79 8.70 3 8 20 54.49 8.90 3 8 20 63.89 12.00 -4 -8 -20 17.40 7.40 -4 -8 -20 9.40 8.00 -4 -8 -20 16.90 7.00 4 8 20 18.10 11.80 4 8 20 26.80 10.50 4 8 20 24.40 7.40 4 8 20 15.90 7.90 -5 -8 -20 -1.30 7.80 -5 -8 -20 18.90 7.40 -5 -8 -20 10.10 7.40 5 8 20 -3.50 10.00 5 8 20 -3.50 10.90 5 8 20 14.70 7.70 5 8 20 20.00 7.10 1 -9 -20 48.30 8.00 1 -9 -20 49.99 9.80 -1 9 20 44.60 8.50 0 -9 -20 4.10 7.50 0 -9 -20 25.40 11.70 0 -9 -20 -2.20 6.80 0 9 20 6.20 4.70 0 9 20 -4.40 7.10 0 9 20 3.50 6.10 -1 -9 -20 -2.00 10.80 -1 -9 -20 3.30 6.30 -1 -9 -20 5.90 7.60 1 9 20 -0.90 13.00 1 9 20 4.00 6.40 1 9 20 3.80 4.50 1 9 20 2.50 7.10 -2 -9 -20 14.20 10.40 -2 -9 -20 -2.60 7.00 -2 -9 -20 10.30 7.10 2 9 20 12.30 4.60 2 9 20 11.00 7.50 2 9 20 -0.40 6.40 2 9 20 3.50 13.10 -3 -9 -20 109.49 13.70 -3 -9 -20 115.39 13.20 -3 -9 -20 90.19 10.90 3 9 20 88.39 10.40 3 9 20 119.69 13.30 3 9 20 80.49 8.00 3 9 20 98.49 15.60 3 9 20 56.59 12.00 -4 -9 -20 -10.50 9.40 -4 -9 -20 5.30 6.20 -4 -9 -20 1.70 7.60 4 9 20 -2.90 10.00 4 9 20 -10.60 6.30 4 9 20 1.90 11.20 4 9 20 -2.00 7.20 -5 -9 -20 135.19 15.90 -5 -9 -20 156.08 14.80 -5 -9 -20 149.79 15.20 5 9 20 139.59 16.00 5 9 20 134.79 14.30 5 9 20 182.48 21.30 5 9 20 128.09 14.80 -1 -10 -20 22.00 12.10 -1 -10 -20 9.70 8.30 -1 -10 -20 21.10 7.60 1 10 20 8.50 7.00 1 10 20 14.80 8.30 1 10 20 18.70 13.70 1 10 20 27.10 5.90 -2 -10 -20 267.57 23.10 -2 -10 -20 293.57 19.60 -2 -10 -20 308.67 18.20 2 10 20 317.67 17.10 2 10 20 302.07 19.30 2 10 20 259.67 26.60 -3 -10 -20 39.10 8.50 -3 -10 -20 38.20 11.30 -3 -10 -20 45.10 9.80 3 10 20 57.29 8.90 3 10 20 43.90 7.70 3 10 20 52.99 14.40 3 10 20 53.89 9.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 92788 _shelx_res_file ; TITL mo_BT_01AC2021_0m_a.res in P-1 shelx.res created by SHELXL-2018/3 at 16:17:48 on 11-Oct-2023 CELL 0.71073 12.4119 12.4297 15.7002 69.021 86.730 75.348 ZERR 2.00 0.0032 0.0036 0.0050 0.005 0.006 0.009 LATT 1 SFAC C H N PD S O UNIT 84 132 12 2 4 2 MERG 2 MORE -1 FMAP 2 PLAN 20 ACTA BOND $H CONF LIST 4 L.S. 25 REM In the beamstop shadow OMIT -1 0 1 TEMP -173.15 EQIV $1 -x+2, -y+2, -z+1 EQIV $2 -x+2, -y+1, -z+2 HTAB C24 S1 HTAB N1 S1_$1 HTAB N4 O1 HTAB O1 S2_$2 MPLA Pd1 N3 N6 S1 S2 MPLA N3 N2 C2 N1 S1 MPLA N6 N5 C22 N4 S2 MPLA N3 N2 C2 N1 S1 MPLA C5 C6 C7 C12 C13 C14 MPLA N6 N5 C22 N4 S2 MPLA C25 C26 C27 C32 C33 C34 MPLA C7 C8 C9A C10A C11 C12 MPLA C7 C8 C9B C10B C11 C12 MPLA C27 C28 C29A C30A C31 C32 MPLA C27 C28 C29B C30B C31 C32 EADP C9A C9B EADP C10A C10B EADP C16A C16B EADP C29A C29B EADP C30A C30B EADP C37A C37B EADP C38A C38B WGHT 0.029000 2.310300 FVAR 0.45623 0.62424 0.48932 0.72018 C1 1 1.085848 1.121036 0.651589 11.00000 0.03449 0.03870 = 0.03545 -0.00964 0.00147 -0.02462 AFIX 137 H1A 2 1.127520 1.168275 0.604350 11.00000 -1.50000 H1B 2 1.134183 1.074266 0.706296 11.00000 -1.50000 H1C 2 1.021234 1.174275 0.666759 11.00000 -1.50000 AFIX 0 C2 1 0.980871 0.973432 0.666696 11.00000 0.01665 0.01601 = 0.02214 -0.00660 0.00002 -0.00321 C3 1 0.841184 0.927949 0.863073 11.00000 0.01591 0.01641 = 0.02056 -0.01050 -0.00075 -0.00307 C4 1 0.887573 1.002364 0.901111 11.00000 0.02420 0.03463 = 0.03317 -0.02486 0.00506 -0.01283 AFIX 137 H4A 2 0.967967 0.968782 0.913298 11.00000 -1.50000 H4B 2 0.851213 1.003077 0.958045 11.00000 -1.50000 H4C 2 0.873863 1.083872 0.856853 11.00000 -1.50000 AFIX 0 C5 1 0.739035 0.890439 0.900418 11.00000 0.01620 0.01624 = 0.02116 -0.01235 0.00195 -0.00368 C6 1 0.646848 0.930035 0.840642 11.00000 0.01889 0.01535 = 0.02100 -0.00930 0.00137 -0.00470 AFIX 43 H6A 2 0.653560 0.977882 0.778936 11.00000 -1.20000 AFIX 0 C7 1 0.544968 0.902430 0.867508 11.00000 0.01687 0.01479 = 0.02632 -0.01113 0.00061 -0.00292 C8 1 0.449131 0.952571 0.796140 11.00000 0.02005 0.02584 = 0.03586 -0.00358 -0.00639 -0.00863 PART 1 C9A 1 0.361441 0.881400 0.827270 21.00000 0.01533 0.02172 = 0.03707 -0.01507 -0.00065 -0.00507 AFIX 23 H9A 2 0.294196 0.922087 0.786351 21.00000 -1.20000 H9B 2 0.390797 0.801528 0.823371 21.00000 -1.20000 AFIX 0 C10A 1 0.330146 0.868542 0.925045 21.00000 0.01793 0.01617 = 0.04248 -0.01989 0.00887 -0.00485 AFIX 13 H10A 2 0.312912 0.949179 0.929860 21.00000 -1.20000 AFIX 0 C16A 1 0.495718 0.932402 0.702287 21.00000 0.01956 0.03418 = 0.02193 -0.01129 0.00278 -0.01139 AFIX 137 H16A 2 0.546387 0.983484 0.674675 21.00000 -1.50000 H16B 2 0.432969 0.952692 0.659503 21.00000 -1.50000 H16C 2 0.535779 0.848916 0.716313 21.00000 -1.50000 AFIX 0 C18A 1 0.224587 0.823164 0.944820 21.00000 0.02641 0.03764 = 0.04833 -0.02436 0.01098 -0.01424 AFIX 137 H18A 2 0.238058 0.746874 0.935804 21.00000 -1.50000 H18B 2 0.163640 0.881083 0.903282 21.00000 -1.50000 H18C 2 0.204337 0.812422 1.008060 21.00000 -1.50000 AFIX 0 C29A 1 0.748317 0.371819 0.391984 21.00000 0.04815 0.02662 = 0.02330 -0.01496 0.00060 -0.01090 AFIX 23 H29A 2 0.671534 0.415459 0.367646 21.00000 -1.20000 H29B 2 0.790596 0.349086 0.343042 21.00000 -1.20000 AFIX 0 C30A 1 0.744115 0.261237 0.471444 21.00000 0.03561 0.02138 = 0.02778 -0.01264 -0.00403 -0.00563 AFIX 13 H30A 2 0.821275 0.221792 0.498735 21.00000 -1.20000 AFIX 0 C38A 1 0.704299 0.174518 0.438256 21.00000 0.05251 0.02700 = 0.03812 -0.01928 -0.00528 -0.01149 AFIX 137 H38A 2 0.631401 0.214109 0.406461 21.00000 -1.50000 H38B 2 0.698052 0.104253 0.490800 21.00000 -1.50000 H38C 2 0.758145 0.150090 0.396418 21.00000 -1.50000 AFIX 0 C37A 1 0.775750 0.573218 0.331072 21.00000 0.07616 0.02965 = 0.01786 -0.01047 0.01111 -0.01517 AFIX 137 H37A 2 0.804504 0.556092 0.276628 21.00000 -1.50000 H37B 2 0.811067 0.630880 0.339773 21.00000 -1.50000 H37C 2 0.694898 0.606325 0.323277 21.00000 -1.50000 AFIX 0 PART 2 C9B 1 0.336126 0.941796 0.857119 -21.00000 0.01533 0.02172 = 0.03707 -0.01507 -0.00065 -0.00507 AFIX 23 H9C 2 0.326305 0.993856 0.893638 -21.00000 -1.20000 H9D 2 0.269739 0.968867 0.815654 -21.00000 -1.20000 AFIX 0 C10B 1 0.345858 0.818181 0.918280 -21.00000 0.01793 0.01617 = 0.04248 -0.01989 0.00887 -0.00485 AFIX 13 H10B 2 0.374312 0.765932 0.881872 -21.00000 -1.20000 AFIX 0 C16B 1 0.461808 0.914147 0.726331 -21.00000 0.01956 0.03418 = 0.02193 -0.01129 0.00278 -0.01139 AFIX 137 H16D 2 0.527331 0.934174 0.692787 -21.00000 -1.50000 H16E 2 0.395415 0.952311 0.685464 -21.00000 -1.50000 H16F 2 0.472013 0.827662 0.749337 -21.00000 -1.50000 AFIX 0 C18B 1 0.230055 0.799883 0.951843 -21.00000 0.01914 0.05253 = 0.06476 -0.02950 0.02024 -0.02139 AFIX 137 H18D 2 0.238512 0.719202 0.996540 -21.00000 -1.50000 H18E 2 0.182946 0.810887 0.899874 -21.00000 -1.50000 H18F 2 0.195277 0.857957 0.980398 -21.00000 -1.50000 AFIX 0 C29B 1 0.799923 0.325492 0.426028 -21.00000 0.04815 0.02662 = 0.02330 -0.01496 0.00060 -0.01090 AFIX 23 H29C 2 0.822719 0.313817 0.367850 -21.00000 -1.20000 H29D 2 0.854429 0.266951 0.474536 -21.00000 -1.20000 AFIX 0 C30B 1 0.684556 0.302037 0.448420 -21.00000 0.03561 0.02138 = 0.02778 -0.01264 -0.00403 -0.00563 AFIX 13 H30B 2 0.626963 0.370707 0.407784 -21.00000 -1.20000 AFIX 0 C38B 1 0.681494 0.188233 0.431517 -21.00000 0.05251 0.02700 = 0.03812 -0.01928 -0.00528 -0.01149 AFIX 137 H38D 2 0.686099 0.202517 0.366004 -21.00000 -1.50000 H38E 2 0.611710 0.166367 0.453400 -21.00000 -1.50000 H38F 2 0.744722 0.123369 0.464385 -21.00000 -1.50000 AFIX 0 C37B 1 0.744542 0.543684 0.335230 -21.00000 0.07616 0.02965 = 0.01786 -0.01047 0.01111 -0.01517 AFIX 137 H37D 2 0.782626 0.531758 0.281691 -21.00000 -1.50000 H37E 2 0.743742 0.623012 0.334589 -21.00000 -1.50000 H37F 2 0.667820 0.536733 0.333748 -21.00000 -1.50000 AFIX 0 PART 0 C11 1 0.431504 0.785658 0.993706 11.00000 0.02253 0.02802 = 0.02995 -0.01622 0.01040 -0.01058 C12 1 0.536014 0.830328 0.957984 11.00000 0.01938 0.01696 = 0.02647 -0.01453 0.00737 -0.00422 C13 1 0.628709 0.793133 1.017799 11.00000 0.02438 0.02028 = 0.02002 -0.01115 0.00535 -0.00418 AFIX 43 H13A 2 0.622121 0.745404 1.079562 11.00000 -1.20000 AFIX 0 C14 1 0.729603 0.821986 0.992037 11.00000 0.02039 0.01968 = 0.01973 -0.01250 0.00093 -0.00173 C15 1 0.826690 0.773703 1.060028 11.00000 0.02481 0.03357 = 0.02203 -0.01299 -0.00264 -0.00175 AFIX 137 H15A 2 0.894541 0.744754 1.031379 11.00000 -1.50000 H15B 2 0.812136 0.708020 1.112896 11.00000 -1.50000 H15C 2 0.836488 0.836955 1.079996 11.00000 -1.50000 AFIX 0 C17 1 0.409894 1.086833 0.770402 11.00000 0.03935 0.02840 = 0.04674 -0.01584 -0.01439 0.00925 AFIX 137 H17A 2 0.383149 1.105594 0.824637 11.00000 -1.50000 H17B 2 0.349237 1.118500 0.723970 11.00000 -1.50000 H17C 2 0.472015 1.122903 0.746018 11.00000 -1.50000 AFIX 0 C19 1 0.458794 0.652484 1.011690 11.00000 0.04774 0.03354 = 0.07003 -0.03147 0.03321 -0.02481 AFIX 137 H19A 2 0.479150 0.638591 0.954586 11.00000 -1.50000 H19B 2 0.393480 0.622029 1.035635 11.00000 -1.50000 H19C 2 0.521284 0.611280 1.056403 11.00000 -1.50000 AFIX 0 C20 1 0.398928 0.805917 1.083363 11.00000 0.03672 0.04601 = 0.04147 -0.02858 0.02267 -0.01967 AFIX 137 H20A 2 0.458826 0.759193 1.129724 11.00000 -1.50000 H20B 2 0.330178 0.780965 1.104131 11.00000 -1.50000 H20C 2 0.386937 0.890557 1.073604 11.00000 -1.50000 AFIX 0 C21 1 0.911155 0.330466 0.843756 11.00000 0.02664 0.01452 = 0.02533 -0.00912 -0.00309 -0.00346 AFIX 137 H21A 2 0.846101 0.333782 0.809464 11.00000 -1.50000 H21B 2 0.931379 0.253779 0.894234 11.00000 -1.50000 H21C 2 0.973861 0.339274 0.803166 11.00000 -1.50000 AFIX 0 C22 1 0.852515 0.539791 0.822820 11.00000 0.01506 0.01431 = 0.01711 -0.00687 -0.00043 -0.00455 C23 1 0.742718 0.700981 0.614821 11.00000 0.01869 0.01567 = 0.01476 -0.00678 0.00178 -0.00523 C24 1 0.690263 0.824543 0.552235 11.00000 0.02762 0.01682 = 0.01898 -0.00552 -0.00506 -0.00424 AFIX 137 H24A 2 0.609123 0.840594 0.557104 11.00000 -1.50000 H24B 2 0.709552 0.832430 0.489245 11.00000 -1.50000 H24C 2 0.717728 0.881609 0.569328 11.00000 -1.50000 AFIX 0 C25 1 0.718318 0.599519 0.596722 11.00000 0.01814 0.01543 = 0.01467 -0.00653 -0.00165 -0.00423 C26 1 0.763936 0.572873 0.521671 11.00000 0.01908 0.01814 = 0.01554 -0.00672 0.00003 -0.00645 AFIX 43 H26A 2 0.807084 0.622144 0.482175 11.00000 -1.20000 AFIX 0 C27 1 0.748897 0.476304 0.501864 11.00000 0.01843 0.01694 = 0.01703 -0.00779 -0.00260 -0.00279 C28 1 0.802837 0.454328 0.417504 11.00000 0.03171 0.02676 = 0.02401 -0.01700 0.00650 -0.01082 C31 1 0.665618 0.293003 0.548370 11.00000 0.03130 0.01653 = 0.02554 -0.00867 -0.00325 -0.00846 C32 1 0.685042 0.404375 0.560036 11.00000 0.02092 0.01414 = 0.01853 -0.00516 -0.00553 -0.00318 C33 1 0.637079 0.434797 0.634059 11.00000 0.02246 0.01803 = 0.01909 -0.00427 -0.00033 -0.00846 AFIX 43 H33A 2 0.592393 0.386892 0.672897 11.00000 -1.20000 AFIX 0 C34 1 0.651078 0.530558 0.653802 11.00000 0.02056 0.02009 = 0.01563 -0.00742 0.00026 -0.00603 C35 1 0.593372 0.558967 0.733306 11.00000 0.03193 0.03431 = 0.02439 -0.01679 0.01084 -0.01613 AFIX 137 H35A 2 0.648308 0.537659 0.782790 11.00000 -1.50000 H35B 2 0.537032 0.513437 0.755035 11.00000 -1.50000 H35C 2 0.557336 0.644237 0.713677 11.00000 -1.50000 AFIX 0 C36 1 0.928943 0.424414 0.427443 11.00000 0.03274 0.12428 = 0.04668 -0.04816 0.01625 -0.01136 AFIX 137 H36A 2 0.954038 0.357862 0.484795 11.00000 -1.50000 H36B 2 0.952135 0.493968 0.427852 11.00000 -1.50000 H36C 2 0.962068 0.402101 0.376098 11.00000 -1.50000 AFIX 0 C39 1 0.718550 0.184810 0.631488 11.00000 0.03497 0.01416 = 0.05283 -0.00684 -0.01697 0.00037 AFIX 137 H39A 2 0.797822 0.180704 0.637269 11.00000 -1.50000 H39B 2 0.710531 0.112296 0.623880 11.00000 -1.50000 H39C 2 0.681228 0.192076 0.686596 11.00000 -1.50000 AFIX 0 C40 1 0.540810 0.301994 0.546060 11.00000 0.03686 0.02233 = 0.08986 -0.01819 -0.03475 -0.00295 AFIX 137 H40A 2 0.508242 0.313965 0.601325 11.00000 -1.50000 H40B 2 0.528820 0.228391 0.543184 11.00000 -1.50000 H40C 2 0.505229 0.369401 0.492188 11.00000 -1.50000 AFIX 0 C41 1 0.761189 0.453194 1.121750 11.00000 0.03185 0.03966 = 0.03230 -0.02093 -0.00103 -0.00414 AFIX 137 H41A 2 0.760807 0.534078 1.080670 11.00000 -1.50000 H41B 2 0.721493 0.456491 1.176890 11.00000 -1.50000 H41C 2 0.724160 0.415658 1.090845 11.00000 -1.50000 AFIX 0 C42 1 0.878348 0.382322 1.147348 11.00000 0.02785 0.09460 = 0.02848 -0.02964 -0.00219 -0.00504 AFIX 23 H42A 2 0.916403 0.421569 1.176905 11.00000 -1.20000 H42B 2 0.878660 0.302170 1.191799 11.00000 -1.20000 AFIX 0 N1 3 1.048284 1.041583 0.618099 11.00000 0.02826 0.03062 = 0.02468 -0.01043 0.00826 -0.01650 AFIX 43 H1 2 1.069987 1.037675 0.564706 11.00000 -1.20000 AFIX 0 N2 3 0.963651 0.967139 0.750898 11.00000 0.01653 0.01824 = 0.02063 -0.00704 0.00066 -0.00699 N3 3 0.881908 0.907273 0.790837 11.00000 0.01348 0.01319 = 0.01803 -0.00702 -0.00118 -0.00365 N4 3 0.884653 0.426193 0.879938 11.00000 0.02696 0.01381 = 0.01577 -0.00570 -0.00240 -0.00425 AFIX 43 H2 2 0.889638 0.409810 0.939159 11.00000 -1.20000 AFIX 0 N5 3 0.849955 0.559921 0.735293 11.00000 0.01972 0.01180 = 0.01608 -0.00568 -0.00143 -0.00249 N6 3 0.805130 0.680970 0.684674 11.00000 0.01907 0.01249 = 0.01394 -0.00572 0.00121 -0.00394 O1 6 0.936816 0.371382 1.069525 11.00000 0.02353 0.04945 = 0.02115 -0.01505 -0.00225 -0.00891 AFIX 147 H3 2 1.004560 0.366360 1.077320 11.00000 -1.50000 AFIX 0 PD1 4 0.841339 0.795928 0.736009 11.00000 0.01665 0.01189 = 0.01366 -0.00610 -0.00014 -0.00362 S1 5 0.920096 0.904293 0.609560 11.00000 0.03350 0.02045 = 0.01642 -0.00789 0.00511 -0.01367 S2 5 0.808739 0.651634 0.870718 11.00000 0.02174 0.01444 = 0.01425 -0.00749 0.00208 -0.00566 HKLF 4 REM mo_BT_01AC2021_0m_a.res in P-1 REM wR2 = 0.0691, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0280 for 10009 Fo > 4sig(Fo) and 0.0322 for all 10905 data REM 524 parameters refined using 0 restraints END WGHT 0.0290 2.3111 REM Highest difference peak 1.164, deepest hole -0.852, 1-sigma level 0.065 Q1 1 0.4799 0.6091 0.7937 11.00000 0.05 0.52 Q2 1 0.5054 0.7589 0.6560 11.00000 0.05 0.46 Q3 1 0.8800 0.4550 1.1153 11.00000 0.05 0.42 Q4 1 0.9146 0.4854 0.3989 11.00000 0.05 0.42 Q5 1 0.7888 0.9057 0.8846 11.00000 0.05 0.41 Q6 1 0.9622 0.4388 0.4600 11.00000 0.05 0.40 Q7 1 0.9186 0.3988 0.4314 11.00000 0.05 0.36 Q8 1 0.4980 0.9202 0.8316 11.00000 0.05 0.36 Q9 1 0.6041 0.4979 1.0796 11.00000 0.05 0.34 Q10 1 0.3544 0.8431 0.9508 11.00000 0.05 0.34 Q11 1 0.6237 0.6271 0.7488 11.00000 0.05 0.33 Q12 1 0.4226 0.9041 0.7435 11.00000 0.05 0.33 Q13 1 0.7107 0.7589 0.5858 11.00000 0.05 0.32 Q14 1 0.4917 0.3625 0.5439 11.00000 0.05 0.32 Q15 1 0.5464 0.8657 0.9109 11.00000 0.05 0.31 Q16 1 0.4334 1.0054 0.7970 11.00000 0.05 0.31 Q17 1 0.7539 0.5769 0.5669 11.00000 0.05 0.31 Q18 1 0.8583 0.8835 0.7722 11.00000 0.05 0.30 Q19 1 0.7247 0.6538 0.6064 11.00000 0.05 0.30 Q20 1 0.7791 0.4604 0.4627 11.00000 0.05 0.30 ; _shelx_res_checksum 3175 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 1.08585(18) 1.1210(2) 0.65159(15) 0.0342(4) Uani d 1 . . H H1A 1.127520 1.168275 0.604350 0.051 Uiso calc 1 . . H H1B 1.134183 1.074266 0.706296 0.051 Uiso calc 1 . . H H1C 1.021234 1.174275 0.666759 0.051 Uiso calc 1 . . C C2 0.98087(13) 0.97343(14) 0.66670(11) 0.0185(3) Uani d 1 . . C C3 0.84118(13) 0.92795(14) 0.86307(11) 0.0166(3) Uani d 1 . . C C4 0.88757(15) 1.00236(18) 0.90111(13) 0.0262(4) Uani d 1 . . H H4A 0.967967 0.968782 0.913298 0.039 Uiso calc 1 . . H H4B 0.851213 1.003077 0.958045 0.039 Uiso calc 1 . . H H4C 0.873863 1.083872 0.856853 0.039 Uiso calc 1 . . C C5 0.73904(13) 0.89044(14) 0.90042(11) 0.0164(3) Uani d 1 . . C C6 0.64685(13) 0.93003(14) 0.84064(11) 0.0176(3) Uani d 1 . . H H6A 0.653560 0.977882 0.778936 0.021 Uiso calc 1 . . C C7 0.54497(13) 0.90243(14) 0.86751(12) 0.0184(3) Uani d 1 . . C C8 0.44913(15) 0.95257(17) 0.79614(14) 0.0285(4) Uani d 1 . . C C9A 0.3614(2) 0.8814(3) 0.8273(2) 0.0232(5) Uani d 0.6242(19) A 1 H H9A 0.294196 0.922087 0.786351 0.028 Uiso calc 0.6242(19) A 1 H H9B 0.390797 0.801528 0.823371 0.028 Uiso calc 0.6242(19) A 1 C C10A 0.3301(2) 0.8685(3) 0.9250(2) 0.0231(5) Uani d 0.6242(19) A 1 H H10A 0.312912 0.949179 0.929860 0.028 Uiso calc 0.6242(19) A 1 C C16A 0.4957(3) 0.9324(3) 0.7023(2) 0.0240(6) Uani d 0.6242(19) A 1 H H16A 0.546387 0.983484 0.674675 0.036 Uiso calc 0.6242(19) A 1 H H16B 0.432969 0.952692 0.659503 0.036 Uiso calc 0.6242(19) A 1 H H16C 0.535779 0.848916 0.716313 0.036 Uiso calc 0.6242(19) A 1 C C18A 0.2246(14) 0.8232(14) 0.9448(10) 0.034(2) Uani d 0.6242(19) A 1 H H18A 0.238058 0.746874 0.935804 0.051 Uiso calc 0.6242(19) A 1 H H18B 0.163640 0.881083 0.903282 0.051 Uiso calc 0.6242(19) A 1 H H18C 0.204337 0.812422 1.008060 0.051 Uiso calc 0.6242(19) A 1 C C29A 0.7483(3) 0.3718(3) 0.3920(2) 0.0306(6) Uani d 0.6242(19) A 1 H H29A 0.671534 0.415459 0.367646 0.037 Uiso calc 0.6242(19) A 1 H H29B 0.790596 0.349086 0.343042 0.037 Uiso calc 0.6242(19) A 1 C C30A 0.7441(3) 0.2612(3) 0.4714(2) 0.0272(6) Uani d 0.6242(19) A 1 H H30A 0.821275 0.221792 0.498735 0.033 Uiso calc 0.6242(19) A 1 C C38A 0.7043(10) 0.1745(13) 0.4383(10) 0.0364(18) Uani d 0.6242(19) A 1 H H38A 0.631401 0.214109 0.406461 0.055 Uiso calc 0.6242(19) A 1 H H38B 0.698052 0.104253 0.490800 0.055 Uiso calc 0.6242(19) A 1 H H38C 0.758145 0.150090 0.396418 0.055 Uiso calc 0.6242(19) A 1 C C37A 0.7757(5) 0.5732(4) 0.3311(3) 0.0407(11) Uani d 0.6242(19) A 1 H H37A 0.804504 0.556092 0.276628 0.061 Uiso calc 0.6242(19) A 1 H H37B 0.811067 0.630880 0.339773 0.061 Uiso calc 0.6242(19) A 1 H H37C 0.694898 0.606325 0.323277 0.061 Uiso calc 0.6242(19) A 1 C C9B 0.3361(4) 0.9418(4) 0.8571(4) 0.0232(5) Uani d 0.3758(19) A 2 H H9C 0.326305 0.993856 0.893638 0.028 Uiso calc 0.3758(19) A 2 H H9D 0.269739 0.968867 0.815654 0.028 Uiso calc 0.3758(19) A 2 C C10B 0.3459(4) 0.8182(5) 0.9183(4) 0.0231(5) Uani d 0.3758(19) A 2 H H10B 0.374312 0.765932 0.881872 0.028 Uiso calc 0.3758(19) A 2 C C16B 0.4618(5) 0.9141(6) 0.7263(4) 0.0240(6) Uani d 0.3758(19) A 2 H H16D 0.527331 0.934174 0.692787 0.036 Uiso calc 0.3758(19) A 2 H H16E 0.395415 0.952311 0.685464 0.036 Uiso calc 0.3758(19) A 2 H H16F 0.472013 0.827662 0.749337 0.036 Uiso calc 0.3758(19) A 2 C C18B 0.230(2) 0.800(2) 0.9518(19) 0.041(5) Uani d 0.3758(19) A 2 H H18D 0.238512 0.719202 0.996540 0.062 Uiso calc 0.3758(19) A 2 H H18E 0.182946 0.810887 0.899874 0.062 Uiso calc 0.3758(19) A 2 H H18F 0.195277 0.857957 0.980398 0.062 Uiso calc 0.3758(19) A 2 C C29B 0.7999(5) 0.3255(5) 0.4260(4) 0.0306(6) Uani d 0.3758(19) A 2 H H29C 0.822719 0.313817 0.367850 0.037 Uiso calc 0.3758(19) A 2 H H29D 0.854429 0.266951 0.474536 0.037 Uiso calc 0.3758(19) A 2 C C30B 0.6846(5) 0.3020(5) 0.4484(4) 0.0272(6) Uani d 0.3758(19) A 2 H H30B 0.626963 0.370707 0.407784 0.033 Uiso calc 0.3758(19) A 2 C C38B 0.6815(19) 0.188(2) 0.4315(18) 0.0364(18) Uani d 0.3758(19) A 2 H H38D 0.686099 0.202517 0.366004 0.055 Uiso calc 0.3758(19) A 2 H H38E 0.611710 0.166367 0.453400 0.055 Uiso calc 0.3758(19) A 2 H H38F 0.744722 0.123369 0.464385 0.055 Uiso calc 0.3758(19) A 2 C C37B 0.7445(10) 0.5437(8) 0.3352(6) 0.0407(11) Uani d 0.3758(19) A 2 H H37D 0.782626 0.531758 0.281691 0.061 Uiso calc 0.3758(19) A 2 H H37E 0.743742 0.623012 0.334589 0.061 Uiso calc 0.3758(19) A 2 H H37F 0.667820 0.536733 0.333748 0.061 Uiso calc 0.3758(19) A 2 C C11 0.43150(15) 0.78566(17) 0.99371(13) 0.0247(4) Uani d 1 . . C C12 0.53601(14) 0.83033(14) 0.95798(12) 0.0193(3) Uani d 1 . . C C13 0.62871(14) 0.79313(15) 1.01780(12) 0.0209(3) Uani d 1 . . H H13A 0.622121 0.745404 1.079562 0.025 Uiso calc 1 . . C C14 0.72960(14) 0.82199(15) 0.99204(11) 0.0190(3) Uani d 1 . . C C15 0.82669(15) 0.77370(18) 1.06003(12) 0.0268(4) Uani d 1 . . H H15A 0.894541 0.744754 1.031379 0.040 Uiso calc 1 . . H H15B 0.812136 0.708020 1.112896 0.040 Uiso calc 1 . . H H15C 0.836488 0.836955 1.079996 0.040 Uiso calc 1 . . C C17 0.40989(19) 1.08683(19) 0.77040(17) 0.0402(5) Uani d 1 . . H H17A 0.383149 1.105594 0.824637 0.060 Uiso calc 1 . . H H17B 0.349237 1.118500 0.723970 0.060 Uiso calc 1 . . H H17C 0.472015 1.122903 0.746018 0.060 Uiso calc 1 . . C C19 0.4588(2) 0.6525(2) 1.01169(19) 0.0452(6) Uani d 1 . . H H19A 0.479150 0.638591 0.954586 0.068 Uiso calc 1 . . H H19B 0.393480 0.622029 1.035635 0.068 Uiso calc 1 . . H H19C 0.521284 0.611280 1.056403 0.068 Uiso calc 1 . . C C20 0.39893(18) 0.8059(2) 1.08336(16) 0.0368(5) Uani d 1 . . H H20A 0.458826 0.759193 1.129724 0.055 Uiso calc 1 . . H H20B 0.330178 0.780965 1.104131 0.055 Uiso calc 1 . . H H20C 0.386937 0.890557 1.073604 0.055 Uiso calc 1 . . C C21 0.91116(15) 0.33047(14) 0.84376(12) 0.0217(3) Uani d 1 . . H H21A 0.846101 0.333782 0.809464 0.033 Uiso calc 1 . . H H21B 0.931379 0.253779 0.894234 0.033 Uiso calc 1 . . H H21C 0.973861 0.339274 0.803166 0.033 Uiso calc 1 . . C C22 0.85251(12) 0.53979(13) 0.82282(11) 0.0149(3) Uani d 1 . . C C23 0.74272(13) 0.70098(14) 0.61482(10) 0.0159(3) Uani d 1 . . C C24 0.69026(15) 0.82454(15) 0.55224(11) 0.0214(3) Uani d 1 . . H H24A 0.609123 0.840594 0.557104 0.032 Uiso calc 1 . . H H24B 0.709552 0.832430 0.489245 0.032 Uiso calc 1 . . H H24C 0.717728 0.881609 0.569328 0.032 Uiso calc 1 . . C C25 0.71832(13) 0.59952(14) 0.59672(10) 0.0156(3) Uani d 1 . . C C26 0.76394(13) 0.57287(14) 0.52167(11) 0.0170(3) Uani d 1 . . H H26A 0.807084 0.622144 0.482175 0.020 Uiso calc 1 . . C C27 0.74890(13) 0.47630(14) 0.50186(11) 0.0171(3) Uani d 1 . . C C28 0.80284(16) 0.45433(17) 0.41750(12) 0.0248(4) Uani d 1 . . C C31 0.66562(16) 0.29300(15) 0.54837(12) 0.0235(3) Uani d 1 . . C C32 0.68504(14) 0.40437(14) 0.56004(11) 0.0180(3) Uani d 1 . . C C33 0.63708(14) 0.43480(15) 0.63406(11) 0.0198(3) Uani d 1 . . H H33A 0.592393 0.386892 0.672897 0.024 Uiso calc 1 . . C C34 0.65108(14) 0.53056(15) 0.65380(11) 0.0183(3) Uani d 1 . . C C35 0.59337(16) 0.55897(18) 0.73331(13) 0.0273(4) Uani d 1 . . H H35A 0.648308 0.537659 0.782790 0.041 Uiso calc 1 . . H H35B 0.537032 0.513437 0.755035 0.041 Uiso calc 1 . . H H35C 0.557336 0.644237 0.713677 0.041 Uiso calc 1 . . C C36 0.9289(2) 0.4244(3) 0.42744(19) 0.0651(9) Uani d 1 . . H H36A 0.954038 0.357862 0.484795 0.098 Uiso calc 1 . . H H36B 0.952135 0.493968 0.427852 0.098 Uiso calc 1 . . H H36C 0.962068 0.402101 0.376098 0.098 Uiso calc 1 . . C C39 0.71855(18) 0.18481(16) 0.63149(16) 0.0359(5) Uani d 1 . . H H39A 0.797822 0.180704 0.637269 0.054 Uiso calc 1 . . H H39B 0.710531 0.112296 0.623880 0.054 Uiso calc 1 . . H H39C 0.681228 0.192076 0.686596 0.054 Uiso calc 1 . . C C40 0.54081(19) 0.30199(19) 0.5461(2) 0.0495(7) Uani d 1 . . H H40A 0.508242 0.313965 0.601325 0.074 Uiso calc 1 . . H H40B 0.528820 0.228391 0.543184 0.074 Uiso calc 1 . . H H40C 0.505229 0.369401 0.492188 0.074 Uiso calc 1 . . C C41 0.76119(17) 0.4532(2) 1.12175(14) 0.0331(4) Uani d 1 . . H H41A 0.760807 0.534078 1.080670 0.050 Uiso calc 1 . . H H41B 0.721493 0.456491 1.176890 0.050 Uiso calc 1 . . H H41C 0.724160 0.415658 1.090845 0.050 Uiso calc 1 . . C C42 0.87835(18) 0.3823(3) 1.14735(16) 0.0500(7) Uani d 1 . . H H42A 0.916403 0.421569 1.176905 0.060 Uiso calc 1 . . H H42B 0.878660 0.302170 1.191799 0.060 Uiso calc 1 . . N N1 1.04828(13) 1.04158(14) 0.61810(11) 0.0262(3) Uani d 1 . . H H1 1.069987 1.037675 0.564706 0.031 Uiso calc 1 . . N N2 0.96365(11) 0.96714(12) 0.75090(10) 0.0179(3) Uani d 1 . . N N3 0.88191(10) 0.90727(11) 0.79084(9) 0.0143(2) Uani d 1 . . N N4 0.88465(12) 0.42619(12) 0.87994(9) 0.0187(3) Uani d 1 . . H H2 0.889638 0.409810 0.939159 0.022 Uiso calc 1 . . N N5 0.84996(11) 0.55992(11) 0.73529(9) 0.0159(3) Uani d 1 . . N N6 0.80513(11) 0.68097(11) 0.68467(9) 0.0149(2) Uani d 1 . . O O1 0.93682(11) 0.37138(14) 1.06952(9) 0.0306(3) Uani d 1 . . H H3 1.004560 0.366360 1.077320 0.046 Uiso calc 1 . . Pd Pd1 0.84134(2) 0.79593(2) 0.73601(2) 0.01358(4) Uani d 1 . . S S1 0.92010(4) 0.90429(4) 0.60956(3) 0.02192(9) Uani d 1 . . S S2 0.80874(3) 0.65163(3) 0.87072(3) 0.01597(8) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0345(10) 0.0387(11) 0.0355(11) -0.0246(9) 0.0015(8) -0.0096(9) C2 0.0166(7) 0.0160(7) 0.0221(8) -0.0032(6) 0.0000(6) -0.0066(6) C3 0.0159(7) 0.0164(7) 0.0206(7) -0.0031(6) -0.0008(6) -0.0105(6) C4 0.0242(8) 0.0346(10) 0.0332(10) -0.0128(7) 0.0051(7) -0.0249(8) C5 0.0162(7) 0.0162(7) 0.0212(8) -0.0037(6) 0.0019(6) -0.0124(6) C6 0.0189(7) 0.0153(7) 0.0210(8) -0.0047(6) 0.0014(6) -0.0093(6) C7 0.0169(7) 0.0148(7) 0.0263(8) -0.0029(6) 0.0006(6) -0.0111(6) C8 0.0201(8) 0.0258(9) 0.0359(10) -0.0086(7) -0.0064(7) -0.0036(8) C9A 0.0153(10) 0.0217(11) 0.0371(14) -0.0051(9) -0.0006(9) -0.0151(10) C10A 0.0179(11) 0.0162(15) 0.0425(14) -0.0049(12) 0.0089(10) -0.0199(13) C16A 0.0196(18) 0.0342(15) 0.0219(17) -0.0114(12) 0.0028(11) -0.0113(14) C18A 0.026(3) 0.038(4) 0.048(4) -0.014(2) 0.011(2) -0.024(3) C29A 0.048(2) 0.0266(16) 0.0233(15) -0.0109(13) 0.0006(11) -0.0150(12) C30A 0.0356(16) 0.0214(14) 0.0278(14) -0.0056(11) -0.0040(11) -0.0126(11) C38A 0.053(5) 0.027(3) 0.038(2) -0.011(4) -0.005(3) -0.019(2) C37A 0.076(4) 0.030(3) 0.0179(11) -0.0152(16) 0.0111(18) -0.0105(17) C9B 0.0153(10) 0.0217(11) 0.0371(14) -0.0051(9) -0.0006(9) -0.0151(10) C10B 0.0179(11) 0.0162(15) 0.0425(14) -0.0049(12) 0.0089(10) -0.0199(13) C16B 0.0196(18) 0.0342(15) 0.0219(17) -0.0114(12) 0.0028(11) -0.0113(14) C18B 0.019(6) 0.053(11) 0.065(9) -0.021(6) 0.020(5) -0.029(7) C29B 0.048(2) 0.0266(16) 0.0233(15) -0.0109(13) 0.0006(11) -0.0150(12) C30B 0.0356(16) 0.0214(14) 0.0278(14) -0.0056(11) -0.0040(11) -0.0126(11) C38B 0.053(5) 0.027(3) 0.038(2) -0.011(4) -0.005(3) -0.019(2) C37B 0.076(4) 0.030(3) 0.0179(11) -0.0152(16) 0.0111(18) -0.0105(17) C11 0.0225(8) 0.0280(9) 0.0300(9) -0.0106(7) 0.0104(7) -0.0162(7) C12 0.0194(7) 0.0170(7) 0.0265(8) -0.0042(6) 0.0074(6) -0.0145(6) C13 0.0244(8) 0.0203(8) 0.0200(8) -0.0042(6) 0.0053(6) -0.0112(6) C14 0.0204(8) 0.0197(7) 0.0197(8) -0.0017(6) 0.0009(6) -0.0125(6) C15 0.0248(9) 0.0336(10) 0.0220(8) -0.0017(7) -0.0026(7) -0.0130(7) C17 0.0394(12) 0.0284(10) 0.0467(13) 0.0092(9) -0.0144(10) -0.0158(9) C19 0.0477(13) 0.0335(11) 0.0700(17) -0.0248(10) 0.0332(12) -0.0315(12) C20 0.0367(11) 0.0460(12) 0.0415(12) -0.0197(9) 0.0227(9) -0.0286(10) C21 0.0266(8) 0.0145(7) 0.0253(8) -0.0035(6) -0.0031(7) -0.0091(6) C22 0.0151(7) 0.0143(7) 0.0171(7) -0.0046(5) -0.0004(5) -0.0069(6) C23 0.0187(7) 0.0157(7) 0.0148(7) -0.0052(6) 0.0018(6) -0.0068(6) C24 0.0276(8) 0.0168(7) 0.0190(8) -0.0042(6) -0.0051(6) -0.0055(6) C25 0.0181(7) 0.0154(7) 0.0147(7) -0.0042(6) -0.0016(6) -0.0065(6) C26 0.0191(7) 0.0181(7) 0.0155(7) -0.0064(6) 0.0000(6) -0.0067(6) C27 0.0184(7) 0.0169(7) 0.0170(7) -0.0028(6) -0.0026(6) -0.0078(6) C28 0.0317(9) 0.0268(9) 0.0240(9) -0.0108(7) 0.0065(7) -0.0170(7) C31 0.0313(9) 0.0165(8) 0.0255(9) -0.0085(7) -0.0032(7) -0.0087(7) C32 0.0209(7) 0.0141(7) 0.0185(7) -0.0032(6) -0.0055(6) -0.0052(6) C33 0.0225(8) 0.0180(7) 0.0191(8) -0.0085(6) -0.0003(6) -0.0043(6) C34 0.0206(7) 0.0201(8) 0.0156(7) -0.0060(6) 0.0003(6) -0.0074(6) C35 0.0319(9) 0.0343(10) 0.0244(9) -0.0161(8) 0.0108(7) -0.0168(8) C36 0.0327(12) 0.124(3) 0.0467(15) -0.0114(15) 0.0162(11) -0.0482(18) C39 0.0350(11) 0.0142(8) 0.0528(13) 0.0004(7) -0.0170(9) -0.0068(8) C40 0.0369(12) 0.0223(10) 0.090(2) -0.0030(8) -0.0347(12) -0.0182(11) C41 0.0319(10) 0.0397(11) 0.0323(10) -0.0041(8) -0.0010(8) -0.0209(9) C42 0.0278(11) 0.095(2) 0.0285(11) -0.0050(12) -0.0022(8) -0.0296(12) N1 0.0283(8) 0.0306(8) 0.0247(8) -0.0165(7) 0.0083(6) -0.0104(6) N2 0.0165(6) 0.0182(6) 0.0206(7) -0.0070(5) 0.0007(5) -0.0070(5) N3 0.0135(6) 0.0132(6) 0.0180(6) -0.0037(5) -0.0012(5) -0.0070(5) N4 0.0270(7) 0.0138(6) 0.0158(6) -0.0043(5) -0.0024(5) -0.0057(5) N5 0.0197(6) 0.0118(6) 0.0161(6) -0.0025(5) -0.0014(5) -0.0057(5) N6 0.0191(6) 0.0125(6) 0.0139(6) -0.0039(5) 0.0012(5) -0.0057(5) O1 0.0235(6) 0.0494(9) 0.0212(6) -0.0089(6) -0.0023(5) -0.0151(6) Pd1 0.01665(6) 0.01189(6) 0.01366(6) -0.00362(4) -0.00014(4) -0.00610(4) S1 0.0335(2) 0.02045(19) 0.01642(18) -0.01367(17) 0.00511(16) -0.00789(15) S2 0.02174(18) 0.01444(17) 0.01425(17) -0.00566(14) 0.00208(14) -0.00749(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 H1A . . 109.5 ? N1 C1 H1B . . 109.5 ? H1A C1 H1B . . 109.5 ? N1 C1 H1C . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? N2 C2 N1 . . 117.80(15) ? N2 C2 S1 . . 125.39(13) ? N1 C2 S1 . . 116.77(13) ? N3 C3 C5 . . 118.93(14) ? N3 C3 C4 . . 120.70(15) ? C5 C3 C4 . . 119.89(14) ? C3 C4 H4A . . 109.5 ? C3 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C3 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? C6 C5 C14 . . 119.20(15) ? C6 C5 C3 . . 117.09(15) ? C14 C5 C3 . . 123.68(15) ? C5 C6 C7 . . 122.82(16) ? C5 C6 H6A . . 118.6 ? C7 C6 H6A . . 118.6 ? C6 C7 C12 . . 118.41(15) ? C6 C7 C8 . . 118.11(16) ? C12 C7 C8 . . 123.48(15) ? C17 C8 C9A . . 117.28(19) ? C17 C8 C7 . . 109.92(16) ? C9A C8 C7 . . 109.84(18) ? C17 C8 C16A . . 105.1(2) ? C9A C8 C16A . . 105.3(2) ? C7 C8 C16A . . 108.91(18) ? C17 C8 C16B . . 115.3(3) ? C7 C8 C16B . . 117.0(3) ? C17 C8 C9B . . 87.9(2) ? C7 C8 C9B . . 104.2(2) ? C16B C8 C9B . . 118.6(3) ? C10A C9A C8 . . 110.8(2) ? C10A C9A H9A . . 109.5 ? C8 C9A H9A . . 109.5 ? C10A C9A H9B . . 109.5 ? C8 C9A H9B . . 109.5 ? H9A C9A H9B . . 108.1 ? C9A C10A C18A . . 108.4(6) ? C9A C10A C11 . . 110.4(2) ? C18A C10A C11 . . 113.4(6) ? C9A C10A H10A . . 108.2 ? C18A C10A H10A . . 108.2 ? C11 C10A H10A . . 108.2 ? C8 C16A H16A . . 109.5 ? C8 C16A H16B . . 109.5 ? H16A C16A H16B . . 109.5 ? C8 C16A H16C . . 109.5 ? H16A C16A H16C . . 109.5 ? H16B C16A H16C . . 109.5 ? C10A C18A H18A . . 109.5 ? C10A C18A H18B . . 109.5 ? H18A C18A H18B . . 109.5 ? C10A C18A H18C . . 109.5 ? H18A C18A H18C . . 109.5 ? H18B C18A H18C . . 109.5 ? C30A C29A C28 . . 112.7(2) ? C30A C29A H29A . . 109.1 ? C28 C29A H29A . . 109.1 ? C30A C29A H29B . . 109.1 ? C28 C29A H29B . . 109.1 ? H29A C29A H29B . . 107.8 ? C29A C30A C38A . . 109.8(6) ? C29A C30A C31 . . 110.9(2) ? C38A C30A C31 . . 111.4(6) ? C29A C30A H30A . . 108.2 ? C38A C30A H30A . . 108.2 ? C31 C30A H30A . . 108.2 ? C30A C38A H38A . . 109.5 ? C30A C38A H38B . . 109.5 ? H38A C38A H38B . . 109.5 ? C30A C38A H38C . . 109.5 ? H38A C38A H38C . . 109.5 ? H38B C38A H38C . . 109.5 ? C28 C37A H37A . . 109.5 ? C28 C37A H37B . . 109.5 ? H37A C37A H37B . . 109.5 ? C28 C37A H37C . . 109.5 ? H37A C37A H37C . . 109.5 ? H37B C37A H37C . . 109.5 ? C10B C9B C8 . . 110.5(3) ? C10B C9B H9C . . 109.6 ? C8 C9B H9C . . 109.6 ? C10B C9B H9D . . 109.6 ? C8 C9B H9D . . 109.6 ? H9C C9B H9D . . 108.1 ? C9B C10B C11 . . 109.4(4) ? C9B C10B C18B . . 110.4(10) ? C11 C10B C18B . . 114.4(11) ? C9B C10B H10B . . 107.5 ? C11 C10B H10B . . 107.5 ? C18B C10B H10B . . 107.5 ? C8 C16B H16D . . 109.5 ? C8 C16B H16E . . 109.5 ? H16D C16B H16E . . 109.5 ? C8 C16B H16F . . 109.5 ? H16D C16B H16F . . 109.5 ? H16E C16B H16F . . 109.5 ? C10B C18B H18D . . 109.5 ? C10B C18B H18E . . 109.5 ? H18D C18B H18E . . 109.5 ? C10B C18B H18F . . 109.5 ? H18D C18B H18F . . 109.5 ? H18E C18B H18F . . 109.5 ? C30B C29B C28 . . 112.6(4) ? C30B C29B H29C . . 109.1 ? C28 C29B H29C . . 109.1 ? C30B C29B H29D . . 109.1 ? C28 C29B H29D . . 109.1 ? H29C C29B H29D . . 107.8 ? C29B C30B C31 . . 106.5(4) ? C29B C30B C38B . . 108.8(10) ? C31 C30B C38B . . 113.5(10) ? C29B C30B H30B . . 109.3 ? C31 C30B H30B . . 109.3 ? C38B C30B H30B . . 109.3 ? C30B C38B H38D . . 109.5 ? C30B C38B H38E . . 109.5 ? H38D C38B H38E . . 109.5 ? C30B C38B H38F . . 109.5 ? H38D C38B H38F . . 109.5 ? H38E C38B H38F . . 109.5 ? C28 C37B H37D . . 109.5 ? C28 C37B H37E . . 109.5 ? H37D C37B H37E . . 109.5 ? C28 C37B H37F . . 109.5 ? H37D C37B H37F . . 109.5 ? H37E C37B H37F . . 109.5 ? C10B C11 C19 . . 94.5(2) ? C10B C11 C20 . . 121.4(2) ? C19 C11 C20 . . 108.82(18) ? C10B C11 C12 . . 112.2(2) ? C19 C11 C12 . . 108.26(15) ? C20 C11 C12 . . 109.91(15) ? C19 C11 C10A . . 117.58(19) ? C20 C11 C10A . . 104.05(18) ? C12 C11 C10A . . 108.05(17) ? C7 C12 C13 . . 118.13(15) ? C7 C12 C11 . . 123.21(16) ? C13 C12 C11 . . 118.60(16) ? C14 C13 C12 . . 123.78(16) ? C14 C13 H13A . . 118.1 ? C12 C13 H13A . . 118.1 ? C13 C14 C5 . . 117.59(15) ? C13 C14 C15 . . 120.23(16) ? C5 C14 C15 . . 122.06(16) ? C14 C15 H15A . . 109.5 ? C14 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? C14 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C8 C17 H17A . . 109.5 ? C8 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? C8 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? C11 C19 H19A . . 109.5 ? C11 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C11 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? C11 C20 H20A . . 109.5 ? C11 C20 H20B . . 109.5 ? H20A C20 H20B . . 109.5 ? C11 C20 H20C . . 109.5 ? H20A C20 H20C . . 109.5 ? H20B C20 H20C . . 109.5 ? N4 C21 H21A . . 109.5 ? N4 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? N4 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? N5 C22 N4 . . 117.82(14) ? N5 C22 S2 . . 124.01(12) ? N4 C22 S2 . . 118.06(12) ? N6 C23 C25 . . 119.97(14) ? N6 C23 C24 . . 121.73(14) ? C25 C23 C24 . . 118.27(14) ? C23 C24 H24A . . 109.5 ? C23 C24 H24B . . 109.5 ? H24A C24 H24B . . 109.5 ? C23 C24 H24C . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C26 C25 C34 . . 119.49(14) ? C26 C25 C23 . . 118.98(14) ? C34 C25 C23 . . 121.53(14) ? C25 C26 C27 . . 122.63(15) ? C25 C26 H26A . . 118.7 ? C27 C26 H26A . . 118.7 ? C32 C27 C26 . . 118.43(15) ? C32 C27 C28 . . 122.95(15) ? C26 C27 C28 . . 118.62(15) ? C37B C28 C36 . . 120.8(4) ? C36 C28 C29A . . 119.0(2) ? C37B C28 C27 . . 110.2(4) ? C36 C28 C27 . . 110.68(16) ? C29A C28 C27 . . 109.75(18) ? C37B C28 C29B . . 112.0(4) ? C36 C28 C29B . . 94.0(3) ? C27 C28 C29B . . 107.5(2) ? C36 C28 C37A . . 102.8(3) ? C29A C28 C37A . . 103.5(2) ? C27 C28 C37A . . 110.5(2) ? C40 C31 C39 . . 107.89(17) ? C40 C31 C32 . . 109.63(15) ? C39 C31 C32 . . 108.17(14) ? C40 C31 C30B . . 96.3(3) ? C39 C31 C30B . . 124.6(3) ? C32 C31 C30B . . 109.1(2) ? C40 C31 C30A . . 121.1(2) ? C39 C31 C30A . . 98.86(18) ? C32 C31 C30A . . 110.07(17) ? C27 C32 C33 . . 118.04(15) ? C27 C32 C31 . . 123.80(15) ? C33 C32 C31 . . 118.15(15) ? C34 C33 C32 . . 123.84(15) ? C34 C33 H33A . . 118.1 ? C32 C33 H33A . . 118.1 ? C33 C34 C25 . . 117.50(15) ? C33 C34 C35 . . 120.24(15) ? C25 C34 C35 . . 122.25(15) ? C34 C35 H35A . . 109.5 ? C34 C35 H35B . . 109.5 ? H35A C35 H35B . . 109.5 ? C34 C35 H35C . . 109.5 ? H35A C35 H35C . . 109.5 ? H35B C35 H35C . . 109.5 ? C28 C36 H36A . . 109.5 ? C28 C36 H36B . . 109.5 ? H36A C36 H36B . . 109.5 ? C28 C36 H36C . . 109.5 ? H36A C36 H36C . . 109.5 ? H36B C36 H36C . . 109.5 ? C31 C39 H39A . . 109.5 ? C31 C39 H39B . . 109.5 ? H39A C39 H39B . . 109.5 ? C31 C39 H39C . . 109.5 ? H39A C39 H39C . . 109.5 ? H39B C39 H39C . . 109.5 ? C31 C40 H40A . . 109.5 ? C31 C40 H40B . . 109.5 ? H40A C40 H40B . . 109.5 ? C31 C40 H40C . . 109.5 ? H40A C40 H40C . . 109.5 ? H40B C40 H40C . . 109.5 ? C42 C41 H41A . . 109.5 ? C42 C41 H41B . . 109.5 ? H41A C41 H41B . . 109.5 ? C42 C41 H41C . . 109.5 ? H41A C41 H41C . . 109.5 ? H41B C41 H41C . . 109.5 ? O1 C42 C41 . . 110.93(18) ? O1 C42 H42A . . 109.5 ? C41 C42 H42A . . 109.5 ? O1 C42 H42B . . 109.5 ? C41 C42 H42B . . 109.5 ? H42A C42 H42B . . 108.0 ? C2 N1 C1 . . 121.71(16) ? C2 N1 H1 . . 119.1 ? C1 N1 H1 . . 119.1 ? C2 N2 N3 . . 112.94(13) ? C3 N3 N2 . . 113.87(13) ? C3 N3 Pd1 . . 126.67(11) ? N2 N3 Pd1 . . 119.44(10) ? C22 N4 C21 . . 119.90(14) ? C22 N4 H2 . . 120.1 ? C21 N4 H2 . . 120.1 ? C22 N5 N6 . . 111.48(12) ? C23 N6 N5 . . 114.58(13) ? C23 N6 Pd1 . . 130.09(11) ? N5 N6 Pd1 . . 115.23(10) ? C42 O1 H3 . . 109.5 ? N6 Pd1 N3 . . 178.02(5) ? N6 Pd1 S1 . . 97.92(4) ? N3 Pd1 S1 . . 82.82(4) ? N6 Pd1 S2 . . 80.32(4) ? N3 Pd1 S2 . . 98.47(5) ? S1 Pd1 S2 . . 164.631(17) ? C2 S1 Pd1 . . 95.29(6) ? C22 S2 Pd1 . . 91.28(6) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 N1 . 1.450(2) ? C1 H1A . 0.9800 ? C1 H1B . 0.9800 ? C1 H1C . 0.9800 ? C2 N2 . 1.304(2) ? C2 N1 . 1.350(2) ? C2 S1 . 1.7520(17) ? C3 N3 . 1.298(2) ? C3 C5 . 1.479(2) ? C3 C4 . 1.499(2) ? C4 H4A . 0.9800 ? C4 H4B . 0.9800 ? C4 H4C . 0.9800 ? C5 C6 . 1.393(2) ? C5 C14 . 1.401(2) ? C6 C7 . 1.396(2) ? C6 H6A . 0.9500 ? C7 C12 . 1.398(2) ? C7 C8 . 1.528(2) ? C8 C17 . 1.521(3) ? C8 C9A . 1.524(3) ? C8 C16A . 1.632(4) ? C8 C16B . 1.331(6) ? C8 C9B . 1.659(5) ? C9A C10A . 1.523(4) ? C9A H9A . 0.9900 ? C9A H9B . 0.9900 ? C10A C18A . 1.527(17) ? C10A C11 . 1.584(4) ? C10A H10A . 1.0000 ? C16A H16A . 0.9800 ? C16A H16B . 0.9800 ? C16A H16C . 0.9800 ? C18A H18A . 0.9800 ? C18A H18B . 0.9800 ? C18A H18C . 0.9800 ? C29A C30A . 1.500(5) ? C29A C28 . 1.532(4) ? C29A H29A . 0.9900 ? C29A H29B . 0.9900 ? C30A C38A . 1.542(17) ? C30A C31 . 1.605(4) ? C30A H30A . 1.0000 ? C38A H38A . 0.9800 ? C38A H38B . 0.9800 ? C38A H38C . 0.9800 ? C37A C28 . 1.582(5) ? C37A H37A . 0.9800 ? C37A H37B . 0.9800 ? C37A H37C . 0.9800 ? C9B C10B . 1.470(7) ? C9B H9C . 0.9900 ? C9B H9D . 0.9900 ? C10B C11 . 1.510(6) ? C10B C18B . 1.55(3) ? C10B H10B . 1.0000 ? C16B H16D . 0.9800 ? C16B H16E . 0.9800 ? C16B H16F . 0.9800 ? C18B H18D . 0.9800 ? C18B H18E . 0.9800 ? C18B H18F . 0.9800 ? C29B C30B . 1.529(8) ? C29B C28 . 1.568(6) ? C29B H29C . 0.9900 ? C29B H29D . 0.9900 ? C30B C31 . 1.541(5) ? C30B C38B . 1.54(3) ? C30B H30B . 1.0000 ? C38B H38D . 0.9800 ? C38B H38E . 0.9800 ? C38B H38F . 0.9800 ? C37B C28 . 1.449(11) ? C37B H37D . 0.9800 ? C37B H37E . 0.9800 ? C37B H37F . 0.9800 ? C11 C19 . 1.525(3) ? C11 C20 . 1.532(3) ? C11 C12 . 1.537(2) ? C12 C13 . 1.401(2) ? C13 C14 . 1.388(2) ? C13 H13A . 0.9500 ? C14 C15 . 1.508(2) ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? C17 H17A . 0.9800 ? C17 H17B . 0.9800 ? C17 H17C . 0.9800 ? C19 H19A . 0.9800 ? C19 H19B . 0.9800 ? C19 H19C . 0.9800 ? C20 H20A . 0.9800 ? C20 H20B . 0.9800 ? C20 H20C . 0.9800 ? C21 N4 . 1.453(2) ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 N5 . 1.306(2) ? C22 N4 . 1.344(2) ? C22 S2 . 1.7644(16) ? C23 N6 . 1.292(2) ? C23 C25 . 1.491(2) ? C23 C24 . 1.495(2) ? C24 H24A . 0.9800 ? C24 H24B . 0.9800 ? C24 H24C . 0.9800 ? C25 C26 . 1.388(2) ? C25 C34 . 1.400(2) ? C26 C27 . 1.400(2) ? C26 H26A . 0.9500 ? C27 C32 . 1.397(2) ? C27 C28 . 1.531(2) ? C28 C36 . 1.518(3) ? C31 C40 . 1.526(3) ? C31 C39 . 1.529(3) ? C31 C32 . 1.537(2) ? C32 C33 . 1.404(2) ? C33 C34 . 1.385(2) ? C33 H33A . 0.9500 ? C34 C35 . 1.510(2) ? C35 H35A . 0.9800 ? C35 H35B . 0.9800 ? C35 H35C . 0.9800 ? C36 H36A . 0.9800 ? C36 H36B . 0.9800 ? C36 H36C . 0.9800 ? C39 H39A . 0.9800 ? C39 H39B . 0.9800 ? C39 H39C . 0.9800 ? C40 H40A . 0.9800 ? C40 H40B . 0.9800 ? C40 H40C . 0.9800 ? C41 C42 . 1.489(3) ? C41 H41A . 0.9800 ? C41 H41B . 0.9800 ? C41 H41C . 0.9800 ? C42 O1 . 1.416(3) ? C42 H42A . 0.9900 ? C42 H42B . 0.9900 ? N1 H1 . 0.8800 ? N2 N3 . 1.3970(18) ? N3 Pd1 . 2.0408(13) ? N4 H2 . 0.8800 ? N5 N6 . 1.4056(18) ? N6 Pd1 . 2.0209(14) ? O1 H3 . 0.8400 ? Pd1 S1 . 2.2893(6) ? Pd1 S2 . 2.3253(6) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C24 H24C S1 . 0.98 2.73 3.5061(19) 136.4 yes N1 H1 S1 2_776 0.88 2.57 3.411(2) 159.7 yes N4 H2 O1 . 0.88 2.01 2.879(2) 167.3 yes O1 H3 S2 2_767 0.84 2.43 3.2596(16) 169.2 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N3 C3 C5 C6 . . . . -54.0(2) ? C4 C3 C5 C6 . . . . 118.21(17) ? N3 C3 C5 C14 . . . . 128.43(17) ? C4 C3 C5 C14 . . . . -59.4(2) ? C14 C5 C6 C7 . . . . -1.4(2) ? C3 C5 C6 C7 . . . . -179.08(14) ? C5 C6 C7 C12 . . . . -1.1(2) ? C5 C6 C7 C8 . . . . 179.08(15) ? C6 C7 C8 C17 . . . . -68.7(2) ? C12 C7 C8 C17 . . . . 111.49(19) ? C6 C7 C8 C9A . . . . 160.86(17) ? C12 C7 C8 C9A . . . . -19.0(3) ? C6 C7 C8 C16A . . . . 46.0(2) ? C12 C7 C8 C16A . . . . -133.9(2) ? C6 C7 C8 C16B . . . . 65.3(4) ? C12 C7 C8 C16B . . . . -114.5(3) ? C6 C7 C8 C9B . . . . -161.6(2) ? C12 C7 C8 C9B . . . . 18.6(3) ? C17 C8 C9A C10A . . . . -76.7(3) ? C7 C8 C9A C10A . . . . 49.7(3) ? C16A C8 C9A C10A . . . . 166.8(2) ? C8 C9A C10A C18A . . . . 166.9(7) ? C8 C9A C10A C11 . . . . -68.3(3) ? C28 C29A C30A C38A . . . . -171.8(5) ? C28 C29A C30A C31 . . . . 64.7(3) ? C17 C8 C9B C10B . . . . -166.3(4) ? C7 C8 C9B C10B . . . . -56.3(4) ? C16B C8 C9B C10B . . . . 75.9(5) ? C8 C9B C10B C11 . . . . 71.0(4) ? C8 C9B C10B C18B . . . . -162.2(12) ? C28 C29B C30B C31 . . . . -71.5(5) ? C28 C29B C30B C38B . . . . 165.8(10) ? C9B C10B C11 C19 . . . . -155.0(3) ? C18B C10B C11 C19 . . . . 80.6(12) ? C9B C10B C11 C20 . . . . 89.7(4) ? C18B C10B C11 C20 . . . . -34.7(12) ? C9B C10B C11 C12 . . . . -43.2(4) ? C18B C10B C11 C12 . . . . -167.6(11) ? C9A C10A C11 C19 . . . . -73.1(3) ? C18A C10A C11 C19 . . . . 48.7(7) ? C9A C10A C11 C20 . . . . 166.5(2) ? C18A C10A C11 C20 . . . . -71.6(7) ? C9A C10A C11 C12 . . . . 49.7(2) ? C18A C10A C11 C12 . . . . 171.6(7) ? C6 C7 C12 C13 . . . . 2.3(2) ? C8 C7 C12 C13 . . . . -177.87(16) ? C6 C7 C12 C11 . . . . -174.95(15) ? C8 C7 C12 C11 . . . . 4.9(2) ? C10B C11 C12 C7 . . . . 5.8(3) ? C19 C11 C12 C7 . . . . 108.7(2) ? C20 C11 C12 C7 . . . . -132.54(18) ? C10A C11 C12 C7 . . . . -19.6(2) ? C10B C11 C12 C13 . . . . -171.5(2) ? C19 C11 C12 C13 . . . . -68.5(2) ? C20 C11 C12 C13 . . . . 50.2(2) ? C10A C11 C12 C13 . . . . 163.15(17) ? C7 C12 C13 C14 . . . . -1.2(2) ? C11 C12 C13 C14 . . . . 176.18(15) ? C12 C13 C14 C5 . . . . -1.2(2) ? C12 C13 C14 C15 . . . . -177.37(15) ? C6 C5 C14 C13 . . . . 2.5(2) ? C3 C5 C14 C13 . . . . 180.00(14) ? C6 C5 C14 C15 . . . . 178.52(15) ? C3 C5 C14 C15 . . . . -3.9(2) ? N6 C23 C25 C26 . . . . -110.66(18) ? C24 C23 C25 C26 . . . . 71.3(2) ? N6 C23 C25 C34 . . . . 69.1(2) ? C24 C23 C25 C34 . . . . -108.96(18) ? C34 C25 C26 C27 . . . . -2.3(2) ? C23 C25 C26 C27 . . . . 177.37(14) ? C25 C26 C27 C32 . . . . 0.2(2) ? C25 C26 C27 C28 . . . . -179.90(15) ? C30A C29A C28 C36 . . . . 78.1(3) ? C30A C29A C28 C27 . . . . -50.8(3) ? C30A C29A C28 C37A . . . . -168.8(3) ? C32 C27 C28 C37B . . . . 107.5(4) ? C26 C27 C28 C37B . . . . -72.3(4) ? C32 C27 C28 C36 . . . . -116.2(2) ? C26 C27 C28 C36 . . . . 63.9(2) ? C32 C27 C28 C29A . . . . 17.2(3) ? C26 C27 C28 C29A . . . . -162.69(19) ? C32 C27 C28 C29B . . . . -14.8(3) ? C26 C27 C28 C29B . . . . 165.3(3) ? C32 C27 C28 C37A . . . . 130.6(3) ? C26 C27 C28 C37A . . . . -49.2(3) ? C30B C29B C28 C37B . . . . -71.8(6) ? C30B C29B C28 C36 . . . . 162.6(4) ? C30B C29B C28 C27 . . . . 49.5(5) ? C29B C30B C31 C40 . . . . 166.5(4) ? C38B C30B C31 C40 . . . . -73.8(10) ? C29B C30B C31 C39 . . . . -76.6(4) ? C38B C30B C31 C39 . . . . 43.1(10) ? C29B C30B C31 C32 . . . . 53.2(4) ? C38B C30B C31 C32 . . . . 172.9(10) ? C29A C30A C31 C40 . . . . 88.6(3) ? C38A C30A C31 C40 . . . . -34.0(6) ? C29A C30A C31 C39 . . . . -154.2(2) ? C38A C30A C31 C39 . . . . 83.2(5) ? C29A C30A C31 C32 . . . . -41.1(3) ? C38A C30A C31 C32 . . . . -163.7(5) ? C26 C27 C32 C33 . . . . 1.6(2) ? C28 C27 C32 C33 . . . . -178.33(15) ? C26 C27 C32 C31 . . . . -177.59(15) ? C28 C27 C32 C31 . . . . 2.5(2) ? C40 C31 C32 C27 . . . . -126.5(2) ? C39 C31 C32 C27 . . . . 116.09(19) ? C30B C31 C32 C27 . . . . -22.2(3) ? C30A C31 C32 C27 . . . . 9.1(2) ? C40 C31 C32 C33 . . . . 54.3(2) ? C39 C31 C32 C33 . . . . -63.1(2) ? C30B C31 C32 C33 . . . . 158.6(3) ? C30A C31 C32 C33 . . . . -170.06(18) ? C27 C32 C33 C34 . . . . -1.3(2) ? C31 C32 C33 C34 . . . . 177.92(15) ? C32 C33 C34 C25 . . . . -0.8(2) ? C32 C33 C34 C35 . . . . 178.11(16) ? C26 C25 C34 C33 . . . . 2.6(2) ? C23 C25 C34 C33 . . . . -177.14(15) ? C26 C25 C34 C35 . . . . -176.33(16) ? C23 C25 C34 C35 . . . . 4.0(2) ? N2 C2 N1 C1 . . . . -10.2(3) ? S1 C2 N1 C1 . . . . 167.84(15) ? N1 C2 N2 N3 . . . . 172.20(14) ? S1 C2 N2 N3 . . . . -5.6(2) ? C5 C3 N3 N2 . . . . 167.56(13) ? C4 C3 N3 N2 . . . . -4.5(2) ? C5 C3 N3 Pd1 . . . . -14.3(2) ? C4 C3 N3 Pd1 . . . . 173.55(12) ? C2 N2 N3 C3 . . . . -161.72(14) ? C2 N2 N3 Pd1 . . . . 20.03(17) ? N5 C22 N4 C21 . . . . -2.3(2) ? S2 C22 N4 C21 . . . . 174.14(12) ? N4 C22 N5 N6 . . . . 174.48(13) ? S2 C22 N5 N6 . . . . -1.68(19) ? C25 C23 N6 N5 . . . . 3.4(2) ? C24 C23 N6 N5 . . . . -178.64(14) ? C25 C23 N6 Pd1 . . . . -172.87(11) ? C24 C23 N6 Pd1 . . . . 5.1(2) ? C22 N5 N6 C23 . . . . -142.16(14) ? C22 N5 N6 Pd1 . . . . 34.70(16) ? N2 C2 S1 Pd1 . . . . -8.19(15) ? N1 C2 S1 Pd1 . . . . 173.96(13) ? N5 C22 S2 Pd1 . . . . -24.45(14) ? N4 C22 S2 Pd1 . . . . 159.40(12) ?