#------------------------------------------------------------------------------ #$Date: 2019-03-06 05:35:00 +0200 (Wed, 06 Mar 2019) $ #$Revision: 213998 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021529.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_2021529 loop_ _publ_author_name 'Schutte-Smith, Marietjie' 'Roodt, Andreas' 'Alberto, Roger' 'Twigge, Linette' 'Visser, Hendrik Gideon' 'Kirsten, Leo' 'Koen, Renier' _publ_section_title ; Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as O,O′-bidentate ligands and confirmation of \p-stacking by solid-state NMR spectroscopy ; _journal_coeditor_code FN3295 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_paper_doi 10.1107/S2053229619002717 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '(C8 H20 N) [Re Br (C7 H6 N O2)(C O)3]' _chemical_formula_moiety 'C8 H20 N +, C10 H6 Br N O5 Re -' _chemical_formula_sum 'C18 H26 Br N2 O5 Re' _chemical_formula_weight 616.52 _chemical_name_systematic ;Tetraethylammonium fac-(benzhydroxamato-\k^2^O,O')bromidotricarbonylrhenate(I) ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 95.806(10) _cell_angle_beta 108.520(11) _cell_angle_gamma 112.895(7) _cell_formula_units_Z 2 _cell_length_a 9.6321(13) _cell_length_b 9.8793(11) _cell_length_c 12.826(2) _cell_measurement_reflns_used 5976 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.53 _cell_volume 1030.2(3) _computing_cell_refinement ; SAINT-Plus (Bruker, 2008) ; _computing_data_collection ; APEX2 (Bruker, 2008) ; _computing_data_reduction ; SAINT-Plus (Bruker, 2008) and XPREP (Bruker, 2008) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2005) ; _computing_publication_material ; SHELXL2018 (Sheldrick, 2015) ; _computing_structure_refinement ; WinGX (Farrugia, 2012) and SHELXL2018 (Sheldrick, 2015) ; _computing_structure_solution ; SIR97 (Altomare et al., 1999) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_unetI/netI 0.0362 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 18080 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.999 _diffrn_reflns_theta_min 1.733 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 7.867 _exptl_absorpt_correction_T_max 0.421 _exptl_absorpt_correction_T_min 0.109 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2008) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.987 _exptl_crystal_description cuboid _exptl_crystal_F_000 596 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.781 _refine_diff_density_min -1.907 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 252 _refine_ls_number_reflns 4957 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0221 _refine_ls_R_factor_gt 0.0207 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.6520P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0488 _refine_ls_wR_factor_ref 0.0494 _reflns_number_gt 4720 _reflns_number_total 4957 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file fn3295sup1.cif _cod_data_source_block 7LMaSc1 _cod_database_code 2021529 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.154 _shelx_estimated_absorpt_t_max 0.478 _shelx_hkl_file ; -1 0 1 289.19 17.10 -1 0 1 331.18 19.51 1 0 -1 310.02 16.99 1 0 -1 346.89 16.49 2 0 -2 2488.47 132.33 2 0 -2 1930.88 114.18 -2 0 2 2287.06 109.72 -2 0 2 2417.41 131.91 -2 0 2 2080.11 114.80 -2 0 2 2181.26 114.65 2 0 -2 2276.21 114.44 2 0 -2 2342.23 110.10 -3 0 3 5167.74 277.64 3 0 -3 5785.76 320.44 -3 0 3 5059.93 277.98 3 0 -3 5706.44 266.57 -3 0 3 5411.40 265.68 3 0 -3 5522.94 277.17 -3 0 3 5712.28 319.62 -4 0 4 2.18 2.71 4 0 -4 -0.36 1.92 4 0 -4 0.43 2.38 4 0 -4 2.54 2.48 -4 0 4 12.66 3.65 -4 0 4 3.11 2.19 -4 0 4 2.29 1.90 5 0 -5 1128.12 64.11 5 0 -5 1291.94 65.98 -5 0 5 1295.70 75.03 -5 0 5 1176.80 67.88 5 0 -5 1288.19 77.39 6 0 -6 343.85 26.52 6 0 -6 377.98 21.84 6 0 -6 323.03 21.77 -6 0 6 315.46 23.73 7 0 -7 113.72 14.39 7 0 -7 128.40 12.11 -7 0 7 114.40 13.71 7 0 -7 124.99 11.14 -8 0 8 120.53 11.93 8 0 -8 110.44 12.11 -8 0 8 132.64 15.66 9 0 -9 72.82 10.76 -9 0 9 87.64 11.15 -9 0 9 99.83 15.01 -10 0 10 162.04 19.86 -10 0 10 135.52 15.08 10 0 -10 177.02 16.49 -11 0 11 24.60 8.97 11 0 -11 2.84 6.26 -11 0 11 26.54 12.10 11 -1 -10 568.46 38.73 -11 1 10 661.43 41.03 -11 1 10 694.84 46.32 10 -1 -9 412.61 29.60 -10 1 9 511.26 35.69 9 -1 -8 70.24 10.37 -9 1 8 105.38 14.32 -8 1 7 553.63 36.99 8 -1 -7 557.31 33.51 8 -1 -7 549.85 34.13 -7 1 6 60.16 9.51 7 -1 -6 47.19 8.66 7 -1 -6 40.16 7.01 7 -1 -6 42.07 7.19 -6 1 5 387.93 26.14 6 -1 -5 384.27 24.24 6 -1 -5 400.63 28.00 -6 1 5 366.52 25.34 6 -1 -5 382.30 23.40 -5 1 4 16.57 3.80 5 -1 -4 24.78 4.89 -5 1 4 24.49 5.18 5 -1 -4 12.12 3.87 5 -1 -4 22.70 4.35 -4 1 3 681.85 41.53 4 -1 -3 615.06 37.24 4 -1 -3 683.53 35.15 -4 1 3 668.31 37.14 4 -1 -3 704.78 42.15 3 -1 -2 20.86 4.03 3 -1 -2 31.95 3.84 -3 1 2 32.86 3.69 -3 1 2 31.95 3.24 -3 1 2 25.78 3.51 3 -1 -2 33.51 3.40 -3 1 2 24.06 4.48 2 -1 -1 905.41 49.44 2 -1 -1 785.42 43.69 -2 1 1 801.13 42.84 -2 1 1 717.81 43.41 2 -1 -1 829.30 40.97 -2 1 1 914.22 41.12 2 -1 -1 792.53 42.76 -2 1 1 858.28 42.94 -1 1 0 3490.56 203.33 0 1 -1 12.78 1.09 0 1 -1 11.85 1.04 0 -1 1 13.67 1.01 0 -1 1 13.22 1.12 0 -1 1 15.00 1.62 0 -1 1 12.21 1.15 0 -1 1 13.71 0.87 1 1 -2 3983.57 226.11 1 1 -2 5154.00 217.39 1 1 -2 4054.46 261.87 -1 -1 2 4245.41 217.10 -1 -1 2 4985.69 226.63 -2 -1 3 3836.33 199.93 2 1 -3 4089.98 200.41 -2 -1 3 3821.61 208.87 2 1 -3 4363.97 241.77 -2 -1 3 4085.73 207.79 -2 -1 3 4276.28 199.20 2 1 -3 4339.06 207.70 3 1 -4 804.09 41.80 -3 -1 4 768.24 40.80 -3 -1 4 766.51 39.95 3 1 -4 841.82 50.59 3 1 -4 814.03 41.70 -3 -1 4 762.03 42.13 -3 -1 4 689.86 43.29 -3 -1 4 901.69 48.42 -4 -1 5 4555.45 226.49 4 1 -5 4651.69 236.11 4 1 -5 5109.91 229.12 -4 -1 5 4708.64 239.05 -4 -1 5 4494.70 237.07 4 1 -5 4830.48 275.87 -4 -1 5 4326.49 226.99 -5 -1 6 674.64 39.74 5 1 -6 680.45 36.38 -5 -1 6 660.72 34.97 5 1 -6 718.21 37.56 5 1 -6 660.12 45.39 -5 -1 6 590.33 37.56 6 1 -7 598.21 34.43 -6 -1 7 635.71 38.42 6 1 -7 650.16 35.77 6 1 -7 578.52 43.63 -6 -1 7 602.61 33.21 -7 -1 8 673.64 39.36 -7 -1 8 756.11 45.82 7 1 -8 767.37 42.20 -8 -1 9 -0.61 4.45 8 1 -9 4.68 5.18 -8 -1 9 -3.72 6.04 -9 -1 10 392.51 24.85 -9 -1 10 376.14 29.98 9 1 -10 362.99 26.33 -10 -1 11 6.05 6.75 10 1 -11 17.63 7.99 -10 -1 11 8.76 10.21 12 -2 -10 458.48 33.32 -12 2 10 576.15 40.94 -12 2 10 537.12 36.79 11 -2 -9 77.40 11.76 -11 2 9 101.20 16.34 10 -2 -8 529.27 35.17 -10 2 8 634.35 40.80 -9 2 7 1104.47 62.73 9 -2 -7 986.49 57.05 8 -2 -6 4.67 4.53 -8 2 6 5.30 5.65 8 -2 -6 6.12 4.51 7 -2 -5 1122.79 61.68 7 -2 -5 1026.17 58.00 -7 2 5 1085.34 68.50 7 -2 -5 1148.40 70.28 -7 2 5 1150.98 62.58 6 -2 -4 1697.48 99.78 6 -2 -4 1599.51 87.70 -6 2 4 1567.10 98.57 -6 2 4 1677.69 87.57 6 -2 -4 1650.63 82.90 5 -2 -3 20.23 4.28 -5 2 3 15.38 3.59 5 -2 -3 18.80 4.62 5 -2 -3 16.10 3.44 -5 2 3 13.11 3.51 4 -2 -2 1236.92 60.52 4 -2 -2 1116.51 64.75 4 -2 -2 1295.22 73.05 -4 2 2 1183.40 63.47 -3 2 1 58.55 4.93 -3 2 1 53.80 4.60 -3 2 1 71.23 5.73 3 -2 -1 55.67 4.78 3 -2 -1 68.12 4.72 3 -2 -1 59.66 5.62 -3 2 1 64.34 5.02 3 -2 -1 65.46 5.60 -2 2 0 37.15 3.36 2 -2 0 39.38 3.35 2 -2 0 52.25 4.14 -2 2 0 45.28 3.92 -2 2 0 41.74 3.23 -2 2 0 50.57 3.75 2 -2 0 38.61 3.48 2 -2 0 42.62 3.21 -1 2 -1 329.38 19.03 1 -2 1 368.63 22.13 -1 2 -1 366.58 21.97 1 -2 1 356.30 18.24 1 -2 1 363.01 21.93 -1 2 -1 369.03 18.39 1 -2 1 364.32 18.33 1 -2 1 363.60 19.06 -1 2 -1 376.42 19.06 -1 2 -1 387.13 22.11 -1 2 -1 361.04 18.27 0 2 -2 994.82 36.54 0 -2 2 943.60 36.50 0 2 -2 902.02 46.84 0 -2 2 956.92 53.98 0 2 -2 913.93 54.05 0 2 -2 960.50 44.98 0 -2 2 979.35 55.13 0 -2 2 893.95 46.95 0 -2 2 844.86 45.03 0 -2 2 929.54 44.92 0 2 -2 863.95 46.97 0 2 -2 899.91 54.59 0 2 -2 890.43 45.06 1 2 -3 363.79 18.34 -1 -2 3 359.11 19.44 -1 -2 3 362.38 18.13 -1 -2 3 393.73 22.79 1 2 -3 364.48 21.76 1 2 -3 363.79 23.66 1 2 -3 365.40 18.62 1 2 -3 356.15 18.92 -1 -2 3 316.93 18.82 2 2 -4 285.07 17.25 -2 -2 4 275.84 16.20 2 2 -4 300.69 15.63 2 2 -4 287.21 15.09 2 2 -4 216.83 19.41 -2 -2 4 271.38 14.37 3 2 -5 2921.03 141.24 3 2 -5 2781.13 167.19 -3 -2 5 2669.89 141.68 -3 -2 5 2413.01 136.41 -3 -2 5 2818.36 143.23 -3 -2 5 2899.49 135.45 3 2 -5 2972.61 137.39 -4 -2 6 33.14 3.73 -4 -2 6 27.03 4.35 -4 -2 6 30.48 4.45 -4 -2 6 33.10 5.99 4 2 -6 32.84 7.64 4 2 -6 35.51 3.84 4 2 -6 28.06 5.16 -5 -2 7 1820.55 96.36 -5 -2 7 1608.26 93.91 -5 -2 7 1760.11 88.77 5 2 -7 1974.81 113.68 5 2 -7 1815.02 91.69 5 2 -7 1820.22 92.68 -6 -2 8 1412.13 80.30 -6 -2 8 1449.58 73.07 6 2 -8 1495.10 94.83 6 2 -8 1443.77 76.10 -7 -2 9 87.27 12.91 7 2 -9 119.51 12.23 -7 -2 9 105.56 9.46 8 2 -10 1194.08 65.96 -8 -2 10 1227.67 62.79 -8 -2 10 1161.87 70.58 9 2 -11 288.55 22.98 -9 -2 11 292.48 20.36 -9 -2 11 326.32 27.18 -10 -2 12 105.88 17.77 -10 -2 12 113.94 12.09 12 -3 -9 7.71 6.70 -12 3 9 -2.99 9.03 -11 3 8 415.82 31.05 11 -3 -8 310.76 24.61 -10 3 7 550.35 37.14 10 -3 -7 492.42 32.51 -9 3 6 204.17 19.68 9 -3 -6 230.92 18.42 9 -3 -6 228.19 17.28 8 -3 -5 1197.74 64.71 -8 3 5 1262.52 69.60 8 -3 -5 1234.03 68.86 7 -3 -4 677.42 38.61 -7 3 4 735.19 46.24 7 -3 -4 717.95 42.32 -7 3 4 700.32 41.62 7 -3 -4 733.44 46.92 6 -3 -3 906.39 50.80 6 -3 -3 821.16 46.13 6 -3 -3 916.62 56.10 -6 3 3 929.11 49.36 -5 3 2 2655.93 143.67 5 -3 -2 2652.97 145.21 -5 3 2 2894.07 165.54 5 -3 -2 3050.53 165.84 5 -3 -2 2731.56 137.28 4 -3 -1 166.18 9.57 -4 3 1 151.08 11.37 -4 3 1 140.69 9.98 4 -3 -1 157.35 10.90 -4 3 1 137.21 9.98 4 -3 -1 162.48 11.53 3 -3 0 1248.82 64.74 3 -3 0 1168.04 64.35 3 -3 0 1234.02 61.61 -3 3 0 1264.93 74.34 3 -3 0 1363.01 74.47 -3 3 0 1224.60 64.49 -2 3 -1 2428.22 131.50 -2 3 -1 2502.31 151.80 2 -3 1 2593.43 126.24 2 -3 1 2778.02 152.09 2 -3 1 2512.08 126.02 2 -3 1 2668.54 131.61 2 -3 1 2790.78 151.93 2 -3 1 2513.62 131.52 1 -3 2 8.84 1.31 1 -3 2 11.07 1.52 -1 3 -2 14.13 1.59 1 -3 2 8.29 1.39 1 -3 2 6.92 1.40 1 -3 2 9.50 1.96 -1 3 -2 8.28 1.72 -1 3 -2 15.56 1.69 -1 3 -2 11.44 1.57 -1 3 -2 9.66 1.66 0 3 -3 73.90 4.60 0 3 -3 68.19 4.49 0 -3 3 70.36 4.26 0 3 -3 68.64 5.12 0 3 -3 62.42 5.72 0 -3 3 64.21 4.54 0 -3 3 72.70 4.72 0 -3 3 78.64 3.67 -1 -3 4 86.26 5.99 1 3 -4 89.33 7.96 -1 -3 4 90.91 4.52 1 3 -4 80.21 5.64 -1 -3 4 65.48 5.82 1 3 -4 88.76 5.46 1 3 -4 85.90 6.29 -1 -3 4 87.32 5.16 2 3 -5 505.86 26.76 -2 -3 5 509.30 25.62 -2 -3 5 486.24 27.77 2 3 -5 515.87 34.32 2 3 -5 496.37 30.92 2 3 -5 528.22 26.73 -3 -3 6 5.56 2.23 3 3 -6 2.97 2.39 -3 -3 6 6.40 1.85 3 3 -6 6.50 1.91 -3 -3 6 5.19 2.47 -3 -3 6 7.12 3.13 3 3 -6 1.42 3.74 3 3 -6 4.06 2.29 4 3 -7 253.72 14.50 -4 -3 7 232.42 15.49 -4 -3 7 241.97 15.15 -4 -3 7 249.35 13.85 4 3 -7 260.74 16.13 -4 -3 7 252.25 16.97 4 3 -7 195.80 20.74 5 3 -8 904.00 47.75 -5 -3 8 867.84 44.77 5 3 -8 827.04 60.43 -5 -3 8 910.12 50.36 6 3 -9 953.59 66.07 -6 -3 9 942.49 48.07 -6 -3 9 915.14 54.32 6 3 -9 925.03 51.34 7 3 -10 1281.20 67.60 -7 -3 10 1251.35 63.50 -7 -3 10 1189.04 71.13 -8 -3 11 48.21 11.43 -8 -3 11 46.30 6.73 8 3 -11 54.66 9.99 -9 -3 12 732.41 40.67 -9 -3 12 773.41 49.95 -12 4 8 80.24 15.58 12 -4 -8 42.57 9.86 11 -4 -7 160.99 15.90 -11 4 7 161.45 19.14 10 -4 -6 15.23 6.19 10 -4 -6 29.71 8.16 -10 4 6 16.16 8.40 -9 4 5 519.96 33.24 9 -4 -5 501.73 32.37 9 -4 -5 439.71 29.00 -8 4 4 45.74 8.43 -8 4 4 34.32 6.99 8 -4 -4 44.41 8.46 8 -4 -4 46.49 6.90 7 -4 -3 947.52 49.54 7 -4 -3 950.32 54.26 -7 4 3 894.12 59.28 -7 4 3 991.75 52.93 6 -4 -2 1365.59 73.46 -6 4 2 1273.08 81.98 -6 4 2 1376.18 71.94 6 -4 -2 1385.28 68.21 -5 4 1 106.03 8.55 -5 4 1 108.26 8.57 5 -4 -1 103.29 8.85 -5 4 1 95.17 9.14 5 -4 -1 103.96 7.65 -4 4 0 2226.80 130.16 4 -4 0 2143.91 107.86 -4 4 0 2228.66 112.96 4 -4 0 2206.61 113.23 -3 4 -1 1826.36 96.27 -3 4 -1 1810.31 111.01 3 -4 1 2077.20 111.44 3 -4 1 1852.45 96.29 3 -4 1 1838.88 96.33 3 -4 1 1897.15 92.17 2 -4 2 1255.86 69.61 -2 4 -2 1145.90 69.02 2 -4 2 1166.89 57.29 2 -4 2 1123.95 59.92 2 -4 2 1183.22 59.87 2 -4 2 1160.63 57.47 -2 4 -2 1117.16 59.82 -1 4 -3 3565.89 182.64 1 -4 3 3715.90 175.13 -1 4 -3 3633.67 211.27 1 -4 3 3670.56 182.86 -1 4 -3 3600.87 210.92 1 -4 3 3456.53 175.32 1 -4 3 3636.29 182.69 -1 4 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3.32 -1 1 -1 39.00 3.49 -1 1 -1 39.23 3.30 -1 1 -1 46.14 3.55 1 -1 1 43.47 3.54 1 -1 1 44.26 3.45 1 -1 1 42.22 3.97 0 1 -2 2854.89 167.28 0 1 -2 2781.68 144.50 0 1 -2 2898.16 138.52 0 1 -2 2815.70 144.48 0 -1 2 2895.37 138.59 0 1 -2 3006.63 166.85 0 -1 2 2982.80 144.52 0 -1 2 2697.64 138.55 0 -1 2 2759.27 144.53 0 1 -2 2801.92 138.65 0 -1 2 3023.39 167.56 -1 -1 3 96.36 6.14 -1 -1 3 99.62 6.47 -1 -1 3 97.79 5.83 1 1 -3 97.11 5.86 1 1 -3 111.55 6.17 -1 -1 3 94.33 6.20 1 1 -3 106.96 6.85 1 1 -3 104.32 8.37 -1 -1 3 107.93 6.81 1 1 -3 92.60 6.07 -1 -1 3 110.86 8.98 2 1 -4 2072.03 95.25 2 1 -4 1879.61 116.01 -2 -1 4 1758.63 115.21 -2 -1 4 1972.71 98.32 -2 -1 4 1713.88 95.32 -2 -1 4 1979.55 99.25 2 1 -4 2010.26 98.19 -2 -1 4 2007.26 94.16 -3 -1 5 3250.15 167.81 -3 -1 5 3112.75 166.28 3 1 -5 3402.19 160.87 3 1 -5 3373.91 166.07 -3 -1 5 3227.17 159.22 3 1 -5 3418.89 195.72 -3 -1 5 2743.15 160.69 -3 -1 5 3659.19 193.86 -4 -1 6 24.65 5.46 -4 -1 6 23.29 4.17 4 1 -6 30.59 5.14 4 1 -6 28.86 3.90 -4 -1 6 28.20 3.77 4 1 -6 30.03 7.27 5 1 -7 2451.87 126.52 5 1 -7 2567.88 129.80 -5 -1 7 2379.19 132.61 5 1 -7 2679.54 155.32 -5 -1 7 2530.41 124.51 6 1 -8 1141.33 61.77 -6 -1 8 1188.90 65.76 -6 -1 8 1125.08 59.33 6 1 -8 1252.80 77.40 6 1 -8 1069.93 61.13 -7 -1 9 725.87 45.23 7 1 -9 677.58 41.18 -7 -1 9 746.23 39.80 -8 -1 10 1208.18 63.43 8 1 -10 1146.65 65.18 -8 -1 10 1221.22 70.53 -9 -1 11 152.69 14.35 -9 -1 11 156.95 18.70 9 1 -11 148.98 15.53 -10 -1 12 372.30 31.27 -10 -1 12 346.31 25.20 10 1 -12 347.64 25.92 -12 2 9 11.85 10.74 12 -2 -9 7.53 7.22 11 -2 -8 337.14 26.87 -11 2 8 483.79 34.10 -10 2 7 192.80 20.38 10 -2 -7 195.90 17.18 -9 2 6 354.89 25.60 9 -2 -6 280.95 21.23 8 -2 -5 1689.16 86.36 8 -2 -5 1500.69 81.08 -8 2 5 1541.30 86.48 7 -2 -4 201.02 16.50 -7 2 4 201.00 15.31 -7 2 4 199.63 15.09 7 -2 -4 173.32 13.14 7 -2 -4 196.35 15.89 -6 2 3 2230.05 112.32 -6 2 3 2128.73 127.53 6 -2 -3 2188.28 128.49 6 -2 -3 2160.21 113.77 6 -2 -3 2048.86 106.54 5 -2 -2 1575.37 81.84 -5 2 2 1649.83 98.22 5 -2 -2 1750.25 98.85 -5 2 2 1708.12 86.18 -5 2 2 1671.77 86.11 5 -2 -2 1549.87 87.76 -4 2 1 232.53 14.57 4 -2 -1 247.64 16.53 4 -2 -1 254.56 13.72 4 -2 -1 245.46 15.71 -3 2 0 415.33 28.40 3 -2 0 465.15 23.80 3 -2 0 499.03 28.74 -3 2 0 472.46 23.85 3 -2 0 464.20 25.47 -3 2 0 488.19 25.13 2 -2 1 1293.09 62.19 -2 2 -1 1293.03 64.97 -2 2 -1 1218.23 74.73 2 -2 1 1369.53 74.88 2 -2 1 1184.20 64.81 -2 2 -1 1250.44 64.94 -2 2 -1 1295.74 62.19 2 -2 1 1255.33 64.97 1 -2 2 1985.84 118.50 -1 2 -2 2090.92 118.39 -1 2 -2 1979.11 79.39 -1 2 -2 1970.06 102.36 -1 2 -2 1966.78 98.23 -1 2 -2 1991.77 118.09 1 -2 2 2016.91 102.33 1 -2 2 2069.37 98.15 1 -2 2 1978.03 98.20 1 -2 2 2118.39 118.09 1 -2 2 1996.49 102.37 -1 2 -2 2074.49 98.14 0 2 -3 143.75 9.70 0 -2 3 148.19 10.26 0 -2 3 142.96 5.86 0 -2 3 130.63 7.93 0 -2 3 120.56 7.61 0 2 -3 136.32 8.92 0 2 -3 140.05 7.86 0 -2 3 135.73 7.96 0 -2 3 130.72 7.42 0 2 -3 128.09 7.63 0 2 -3 140.05 7.60 0 -2 3 144.82 8.88 1 2 -4 130.82 10.10 -1 -2 4 118.75 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5 -5 70.54 6.89 -2 5 -5 84.18 7.48 -2 5 -5 80.90 6.26 -1 5 -6 4.44 2.15 1 -5 6 10.33 2.76 1 -5 6 5.74 2.14 -1 5 -6 2.00 2.39 -1 5 -6 5.06 2.40 -1 5 -6 7.69 3.03 0 5 -7 749.46 38.95 0 5 -7 762.14 47.59 0 -5 7 761.10 38.31 0 -5 7 805.80 40.96 0 5 -7 726.10 46.20 0 -5 7 768.41 30.71 0 5 -7 735.81 39.99 0 -5 7 728.01 40.30 1 5 -8 85.77 7.09 -1 -5 8 86.51 5.11 -1 -5 8 90.48 6.55 1 5 -8 83.35 6.90 1 5 -8 86.46 8.07 -1 -5 8 84.50 7.45 1 5 -8 80.77 9.33 -2 -5 9 411.46 23.63 2 5 -9 440.43 29.56 2 5 -9 415.50 22.89 2 5 -9 358.30 25.97 -2 -5 9 389.62 21.47 -2 -5 9 389.97 17.35 3 5 -10 1065.34 71.02 -3 -5 10 1210.99 58.89 -3 -5 10 1220.21 47.91 3 5 -10 1209.49 60.50 -3 -5 10 1128.16 62.81 -4 -5 11 58.73 8.35 -4 -5 11 68.20 6.59 -4 -5 11 65.13 5.75 4 5 -11 85.85 8.66 -5 -5 12 1170.69 60.65 5 5 -12 1254.84 63.87 -5 -5 12 1157.79 66.22 -6 -5 13 218.65 14.68 -6 -5 13 222.83 19.03 -7 -5 14 147.45 16.62 -7 -5 14 150.90 11.79 -12 6 4 9.57 9.65 12 -6 -4 5.30 6.53 -11 6 3 579.16 38.35 11 -6 -3 565.10 38.01 11 -6 -3 527.84 33.52 10 -6 -2 205.68 20.45 -10 6 2 242.05 19.97 10 -6 -2 253.31 17.52 9 -6 -1 220.31 16.24 9 -6 -1 246.35 19.97 -9 6 1 265.53 19.56 -8 6 0 1854.30 90.30 8 -6 0 1539.23 84.53 -8 6 0 1727.70 89.97 8 -6 0 1589.73 90.33 7 -6 1 170.83 13.95 -7 6 -1 180.62 14.94 7 -6 1 171.68 12.39 -7 6 -1 208.71 14.61 6 -6 2 758.79 48.64 6 -6 2 747.78 42.26 -6 6 -2 761.06 47.85 -6 6 -2 742.76 42.04 6 -6 2 769.24 39.69 5 -6 3 2013.81 103.96 5 -6 3 2000.23 99.11 5 -6 3 2001.22 120.33 -5 6 -3 1931.87 119.32 -5 6 -3 2063.31 104.03 -4 6 -4 0.17 2.48 4 -6 4 2.32 2.12 -4 6 -4 2.82 2.83 4 -6 4 2.45 2.64 3 -6 5 1201.45 61.22 -3 6 -5 1198.97 61.28 -3 6 -5 1120.86 70.33 3 -6 5 1136.82 58.33 2 -6 6 662.14 34.92 2 -6 6 684.40 36.82 -2 6 -6 664.57 42.26 -2 6 -6 668.74 36.66 -2 6 -6 723.36 43.03 -2 6 -6 680.07 35.67 -1 6 -7 664.02 33.57 -1 6 -7 675.56 40.80 1 -6 7 610.58 32.71 -1 6 -7 602.45 34.24 1 -6 7 638.02 34.60 -1 6 -7 625.78 39.72 0 -6 8 77.67 6.17 0 6 -8 75.83 6.44 0 6 -8 70.46 7.46 0 6 -8 76.92 8.71 0 -6 8 78.10 4.79 0 6 -8 78.19 6.88 0 -6 8 71.25 6.76 1 6 -9 7.20 4.39 1 6 -9 1.84 2.68 -1 -6 9 2.97 3.17 1 6 -9 3.69 3.36 -1 -6 9 6.72 2.17 -1 -6 9 8.05 2.70 -2 -6 10 266.46 15.32 -2 -6 10 263.57 12.54 -2 -6 10 264.46 17.31 2 6 -10 275.33 16.85 2 6 -10 246.82 18.97 -3 -6 11 22.48 5.58 3 6 -11 15.96 5.21 3 6 -11 26.36 5.42 -3 -6 11 27.70 4.21 -3 -6 11 22.47 3.62 -4 -6 12 755.52 39.86 4 6 -12 793.48 42.72 -4 -6 12 753.11 44.15 -4 -6 12 774.01 33.17 -5 -6 13 103.70 12.01 -5 -6 13 119.22 8.61 -5 -6 13 108.50 8.71 -6 -6 14 319.15 17.73 -6 -6 14 352.23 25.11 -12 7 3 161.59 19.35 12 -7 -3 118.39 13.90 11 -7 -2 83.06 11.03 11 -7 -2 90.85 14.07 -11 7 2 104.25 14.13 10 -7 -1 134.91 12.49 -10 7 1 152.01 15.51 10 -7 -1 134.27 15.54 9 -7 0 415.82 26.04 -9 7 0 437.40 28.80 -9 7 0 465.88 29.28 9 -7 0 427.02 29.58 8 -7 1 63.51 7.44 -8 7 -1 64.59 8.96 -8 7 -1 61.76 8.74 8 -7 1 40.79 8.06 7 -7 2 1040.49 55.86 -7 7 -2 1105.44 59.49 -7 7 -2 1099.56 67.77 7 -7 2 1081.34 59.70 -6 7 -3 300.01 19.39 6 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-1 7 225.35 21.05 3 1 -7 246.20 20.18 3 1 -7 210.19 14.37 -3 -1 7 235.88 14.03 -3 -1 7 249.21 16.06 3 1 -7 259.32 15.24 -4 -1 8 22.82 4.11 -4 -1 8 25.29 7.98 4 1 -8 32.01 5.38 -4 -1 8 28.81 5.74 4 1 -8 30.27 7.77 4 1 -8 21.90 4.19 5 1 -9 376.35 23.70 5 1 -9 421.11 24.90 -5 -1 9 379.92 22.90 5 1 -9 430.05 32.63 -5 -1 9 378.46 26.09 6 1 -10 58.66 8.65 -6 -1 10 43.03 6.97 -6 -1 10 46.70 9.46 6 1 -10 61.90 7.52 -7 -1 11 395.77 24.56 7 1 -11 403.23 26.15 -7 -1 11 345.27 27.69 -8 -1 12 784.49 49.41 -8 -1 12 706.82 43.14 8 1 -12 797.48 45.42 9 1 -13 -2.14 5.20 -9 -1 13 8.13 9.24 -9 -1 13 -3.88 6.22 12 -2 -7 91.02 13.25 -12 2 7 74.03 15.91 11 -2 -6 122.49 13.96 -11 2 6 119.57 16.80 10 -2 -5 237.99 18.18 -10 2 5 244.81 21.28 9 -2 -4 140.95 12.54 -9 2 4 169.60 15.34 -8 2 3 858.32 48.49 8 -2 -3 894.05 50.06 8 -2 -3 803.75 44.86 7 -2 -2 14.06 3.56 7 -2 -2 5.61 4.53 7 -2 -2 4.34 3.38 -7 2 2 3.70 3.66 -7 2 2 4.75 3.82 6 -2 -1 1129.74 64.54 6 -2 -1 1274.21 71.65 -6 2 1 1170.68 70.62 -6 2 1 1133.42 62.53 6 -2 -1 1166.33 59.35 5 -2 0 1416.76 79.70 5 -2 0 1355.56 66.20 -5 2 0 1338.81 69.50 5 -2 0 1222.60 70.28 -5 2 0 1305.90 79.11 4 -2 1 876.38 47.12 -4 2 -1 875.11 53.23 4 -2 1 924.75 53.50 4 -2 1 896.12 44.53 -4 2 -1 861.53 46.67 -3 2 -2 5767.07 300.05 3 -2 2 6078.76 300.24 3 -2 2 5811.88 287.58 3 -2 2 6133.93 346.26 2 -2 3 308.62 20.09 2 -2 3 311.41 16.43 -2 2 -3 295.73 16.59 2 -2 3 324.52 17.24 -2 2 -3 302.13 17.18 -2 2 -3 308.73 19.59 2 -2 3 317.17 19.66 1 -2 4 1953.07 99.27 -1 2 -4 1985.96 99.47 -1 2 -4 2082.62 119.44 -1 2 -4 2128.94 120.05 1 -2 4 1957.58 103.53 -1 2 -4 1996.93 103.62 1 -2 4 2148.02 119.50 0 2 -5 2181.35 112.15 0 -2 5 2232.90 116.85 0 2 -5 2287.69 116.82 0 -2 5 2248.74 111.97 0 2 -5 2392.56 135.78 0 -2 5 2389.06 136.64 0 2 -5 2348.14 134.61 1 2 -6 8.00 2.28 -1 -2 6 12.24 4.34 1 2 -6 4.53 1.98 -1 -2 6 7.21 1.98 1 2 -6 6.52 2.12 -1 -2 6 2.82 1.93 1 2 -6 4.12 2.71 2 2 -7 1957.70 97.99 -2 -2 7 1915.99 97.30 -2 -2 7 2030.80 122.48 2 2 -7 1944.91 116.78 2 2 -7 2181.50 120.42 -2 -2 7 1965.08 102.28 2 2 -7 1908.09 100.12 2 2 -7 1974.01 101.55 3 2 -8 299.51 18.09 3 2 -8 295.61 16.41 3 2 -8 289.80 18.32 3 2 -8 332.57 24.87 -3 -2 8 307.00 19.39 -3 -2 8 319.10 17.58 -4 -2 9 250.24 17.70 4 2 -9 238.50 16.35 4 2 -9 272.61 23.02 4 2 -9 247.37 15.78 -4 -2 9 225.30 14.98 5 2 -10 153.15 13.51 -5 -2 10 163.56 12.02 5 2 -10 179.88 12.91 -5 -2 10 177.41 15.32 6 2 -11 19.20 5.93 -6 -2 11 11.00 6.79 -6 -2 11 12.55 4.97 -7 -2 12 202.77 15.75 7 2 -12 218.96 17.72 -7 -2 12 204.33 19.88 -8 -2 13 18.39 9.79 -8 -2 13 15.07 6.85 8 2 -13 14.32 7.49 -9 -2 14 215.70 23.65 -9 -2 14 244.82 19.48 9 2 -14 216.28 20.49 12 -3 -6 74.54 12.14 -12 3 6 92.85 16.13 -11 3 5 757.67 46.37 11 -3 -5 624.51 40.08 -10 3 4 35.62 9.03 10 -3 -4 18.62 5.88 9 -3 -3 413.00 27.80 -9 3 3 385.34 26.37 9 -3 -3 374.62 23.58 -8 3 2 211.66 16.06 -8 3 2 209.36 16.09 8 -3 -2 191.10 13.77 8 -3 -2 227.49 18.13 7 -3 -1 479.94 26.44 7 -3 -1 508.23 32.12 -7 3 1 476.63 28.59 7 -3 -1 468.95 30.34 -7 3 1 462.29 30.93 6 -3 0 57.10 5.61 -6 3 0 64.71 6.50 6 -3 0 67.88 6.99 6 -3 0 56.40 7.06 -6 3 0 53.83 6.40 -5 3 -1 6.90 2.68 5 -3 1 1.58 2.31 5 -3 1 1.59 1.90 5 -3 1 3.90 2.57 -5 3 -1 0.60 1.29 4 -3 2 2343.31 114.25 4 -3 2 2306.79 119.57 -4 3 -2 2302.31 137.28 4 -3 2 2466.08 137.54 -4 3 -2 2246.34 119.37 -3 3 -3 16.86 2.80 3 -3 3 11.94 2.35 3 -3 3 30.08 3.54 -3 3 -3 19.14 2.99 3 -3 3 15.35 2.67 -2 3 -4 2846.75 109.33 -2 3 -4 2692.86 141.62 -2 3 -4 2755.15 136.05 -2 3 -4 3058.53 164.02 2 -3 4 2706.60 135.69 2 -3 4 2671.80 164.10 2 -3 4 2782.35 141.59 -2 3 -4 2785.45 163.32 1 -3 5 819.15 51.20 -1 3 -5 871.31 50.50 1 -3 5 833.40 41.37 -1 3 -5 814.81 43.24 1 -3 5 810.97 43.24 -1 3 -5 792.11 49.62 -1 3 -5 836.50 41.72 0 3 -6 620.37 38.33 0 -3 6 651.99 40.09 0 3 -6 581.84 31.26 0 -3 6 607.42 30.94 0 3 -6 603.39 37.01 0 3 -6 593.47 32.32 0 -3 6 568.15 32.36 0 -3 6 616.36 24.27 1 3 -7 4358.11 223.82 1 3 -7 4696.15 260.53 -1 -3 7 5021.52 263.88 1 3 -7 4286.94 215.14 1 3 -7 4091.79 258.05 -1 -3 7 4223.64 214.55 -1 -3 7 4362.80 224.26 -2 -3 8 205.80 12.16 2 3 -8 192.64 14.21 -2 -3 8 198.10 13.45 2 3 -8 193.89 12.63 2 3 -8 195.82 12.77 2 3 -8 218.13 17.35 3 3 -9 783.05 51.27 3 3 -9 744.08 40.75 3 3 -9 722.66 40.03 -3 -3 9 779.52 42.21 -3 -3 9 756.47 39.06 3 3 -9 738.96 38.80 4 3 -10 1464.41 72.66 4 3 -10 1499.95 91.24 -4 -3 10 1327.81 70.66 4 3 -10 1364.43 73.79 -4 -3 10 1391.32 75.84 5 3 -11 7.70 4.69 -5 -3 11 8.14 5.73 -5 -3 11 10.24 4.10 -6 -3 12 539.86 33.03 6 3 -12 650.24 36.38 -6 -3 12 610.10 38.33 7 3 -13 170.15 16.38 -7 -3 13 164.47 18.38 -7 -3 13 198.41 15.04 -8 -3 14 100.06 15.92 -8 -3 14 115.14 11.76 8 3 -14 84.33 12.76 12 -4 -5 484.48 33.29 -12 4 5 563.70 39.17 -11 4 4 13.31 8.24 11 -4 -4 8.81 5.84 -10 4 3 793.48 45.75 10 -4 -3 683.55 40.79 9 -4 -2 913.18 49.39 -9 4 2 955.46 53.40 9 -4 -2 898.90 55.01 -9 4 2 928.52 53.08 -8 4 1 241.09 16.72 -8 4 1 210.34 16.25 8 -4 -1 216.84 14.70 8 -4 -1 206.72 17.81 7 -4 0 1218.66 66.86 7 -4 0 1054.30 59.26 -7 4 0 1049.57 58.23 -7 4 0 996.09 65.37 7 -4 0 1042.92 54.89 -6 4 -1 104.37 9.03 6 -4 1 108.38 10.01 6 -4 1 115.50 8.24 6 -4 1 112.29 9.55 5 -4 2 284.85 18.74 -5 4 -2 326.31 18.97 5 -4 2 345.88 17.83 -5 4 -2 293.91 20.77 -4 4 -3 160.27 11.94 -4 4 -3 161.19 10.88 4 -4 3 153.87 10.62 4 -4 3 163.47 10.02 3 -4 4 455.57 26.11 -3 4 -4 455.32 26.17 -3 4 -4 491.73 30.01 3 -4 4 494.40 30.94 3 -4 4 480.74 24.97 -2 4 -5 166.44 10.86 2 -4 5 184.25 13.76 2 -4 5 155.68 10.70 -2 4 -5 166.76 10.65 -2 4 -5 164.95 12.25 2 -4 5 171.31 10.24 -2 4 -5 185.86 12.95 -1 4 -6 294.92 17.29 -1 4 -6 324.26 20.80 1 -4 6 299.47 16.53 -1 4 -6 267.97 19.55 -1 4 -6 297.72 16.86 1 -4 6 312.22 22.12 1 -4 6 315.83 17.54 0 -4 7 1998.48 77.72 0 4 -7 2120.96 118.10 0 4 -7 1957.11 116.42 0 -4 7 1944.67 101.20 0 4 -7 1957.46 97.29 0 4 -7 1880.46 100.91 0 -4 7 1926.20 96.71 1 4 -8 20.47 3.88 -1 -4 8 15.52 1.98 -1 -4 8 11.76 3.31 1 4 -8 18.44 4.87 1 4 -8 15.59 3.25 1 4 -8 13.22 3.35 -1 -4 8 17.83 3.15 2 4 -9 1608.62 98.10 2 4 -9 1634.94 85.10 2 4 -9 1633.14 82.59 -2 -4 9 1592.91 85.94 -2 -4 9 1624.50 81.57 2 4 -9 1780.09 101.77 3 4 -10 1177.41 71.69 -3 -4 10 1081.90 59.35 3 4 -10 1085.91 56.03 3 4 -10 1137.67 57.07 -3 -4 10 1090.16 55.63 3 4 -10 1022.10 66.78 -4 -4 11 278.21 17.62 -4 -4 11 291.76 20.23 4 4 -11 320.61 19.66 5 4 -12 1646.68 82.36 -5 -4 12 1517.82 79.64 -5 -4 12 1565.43 85.90 6 4 -13 351.05 23.20 -6 -4 13 283.94 23.64 -6 -4 13 306.76 19.85 -7 -4 14 383.00 23.99 7 4 -14 378.34 27.14 -7 -4 14 393.21 29.34 12 -5 -4 123.46 14.00 -12 5 4 138.24 17.86 11 -5 -3 479.17 30.96 -11 5 3 527.59 35.21 10 -5 -2 114.91 14.86 -10 5 2 124.80 14.14 10 -5 -2 151.78 12.44 -9 5 1 355.10 24.99 -9 5 1 407.38 25.65 9 -5 -1 344.29 26.52 9 -5 -1 370.09 22.66 -8 5 0 1675.84 85.73 8 -5 0 1549.81 86.50 8 -5 0 1551.23 80.64 7 -5 1 5.02 4.16 -7 5 -1 2.35 3.80 -7 5 -1 6.76 3.92 7 -5 1 2.25 2.80 6 -5 2 893.04 47.18 -6 5 -2 881.94 56.55 -6 5 -2 927.69 49.99 6 -5 2 975.76 50.53 -5 5 -3 1354.93 69.24 5 -5 3 1300.23 80.03 -5 5 -3 1267.69 79.01 5 -5 3 1290.93 69.16 5 -5 3 1342.15 65.90 4 -5 4 295.74 16.41 4 -5 4 307.94 20.81 -4 5 -4 276.29 17.34 4 -5 4 291.18 17.46 -4 5 -4 270.07 19.44 3 -5 5 690.32 43.44 -3 5 -5 642.32 41.79 3 -5 5 674.35 36.51 3 -5 5 664.82 34.78 -3 5 -5 706.88 36.66 -2 5 -6 14.71 3.11 -2 5 -6 10.64 3.28 -2 5 -6 13.00 3.10 2 -5 6 12.91 2.70 -2 5 -6 13.23 3.63 2 -5 6 18.74 3.23 1 -5 7 643.56 33.50 1 -5 7 599.44 31.73 -1 5 -7 614.63 38.30 -1 5 -7 650.13 39.33 -1 5 -7 568.53 33.13 -1 5 -7 600.39 32.28 0 -5 8 19.73 3.38 0 -5 8 22.80 3.99 0 5 -8 32.48 4.47 0 5 -8 28.80 4.63 0 5 -8 25.42 3.87 0 -5 8 27.84 2.44 0 5 -8 24.10 5.22 -1 -5 9 803.57 32.79 -1 -5 9 768.15 43.60 1 5 -9 855.83 42.38 1 5 -9 792.47 49.73 1 5 -9 815.70 51.95 1 5 -9 792.68 43.08 -1 -5 9 797.28 41.17 -2 -5 10 363.44 15.73 -2 -5 10 349.79 21.86 -2 -5 10 345.02 19.91 2 5 -10 326.54 23.95 2 5 -10 387.78 21.43 -3 -5 11 383.65 24.75 -3 -5 11 393.40 22.43 3 5 -11 407.44 24.05 3 5 -11 376.67 27.14 -3 -5 11 421.22 18.03 4 5 -12 1107.44 55.74 -4 -5 12 995.74 53.25 -4 -5 12 1013.28 57.68 -4 -5 12 1030.14 43.25 -5 -5 13 20.44 5.04 5 5 -13 16.90 6.33 -5 -5 13 16.12 7.09 -6 -5 14 511.17 29.70 -6 -5 14 537.33 34.91 12 -6 -3 105.17 13.23 -12 6 3 142.49 17.79 -11 6 2 2.38 6.97 11 -6 -2 11.16 6.15 10 -6 -1 414.24 26.27 10 -6 -1 423.76 31.03 -10 6 1 454.16 29.86 -9 6 0 317.67 22.80 9 -6 0 318.66 20.65 9 -6 0 286.74 23.30 -9 6 0 371.34 23.53 8 -6 1 109.28 10.97 -8 6 -1 93.93 10.26 8 -6 1 86.73 8.70 7 -6 2 630.92 35.76 7 -6 2 609.28 32.79 -7 6 -2 610.91 35.12 -7 6 -2 562.68 39.13 -6 6 -3 387.87 27.67 6 -6 3 430.91 25.29 6 -6 3 437.34 23.37 -6 6 -3 396.91 24.78 -5 6 -4 452.33 26.28 5 -6 4 422.89 25.98 5 -6 4 441.55 24.65 -5 6 -4 448.83 29.66 5 -6 4 478.80 31.03 4 -6 5 1218.95 61.43 4 -6 5 1182.89 64.30 -4 6 -5 1288.51 64.64 4 -6 5 1272.15 75.77 -4 6 -5 1139.83 73.78 3 -6 6 60.15 6.04 3 -6 6 65.12 5.80 -3 6 -6 61.29 6.95 -3 6 -6 65.53 6.33 -2 6 -7 903.92 54.92 2 -6 7 846.22 47.58 -2 6 -7 890.27 47.63 -2 6 -7 866.08 46.12 2 -6 7 876.14 45.42 -2 6 -7 967.03 55.83 -1 6 -8 443.80 24.52 -1 6 -8 473.49 30.11 -1 6 -8 436.64 25.00 1 -6 8 442.56 23.82 1 -6 8 415.67 25.15 -1 6 -8 431.66 28.87 0 -6 9 26.96 4.79 0 6 -9 33.93 6.31 0 -6 9 30.68 2.92 0 -6 9 24.37 3.98 0 6 -9 33.21 5.37 0 6 -9 32.69 4.90 -1 -6 10 651.67 26.92 -1 -6 10 644.54 36.24 1 6 -10 661.07 35.11 1 6 -10 623.79 41.12 -1 -6 10 639.70 33.90 2 6 -11 17.08 5.09 -2 -6 11 20.99 4.07 -2 -6 11 22.52 3.17 -2 -6 11 23.63 5.41 2 6 -11 23.94 5.26 -3 -6 12 477.22 29.76 3 6 -12 507.24 28.95 3 6 -12 439.36 32.85 -3 -6 12 514.61 27.04 -3 -6 12 502.53 21.78 -4 -6 13 8.93 3.66 -4 -6 13 6.59 5.74 -4 -6 13 -2.30 3.39 4 6 -13 4.64 4.93 -5 -6 14 191.35 17.44 -5 -6 14 216.11 12.34 -5 -6 14 205.73 14.08 -12 7 2 138.91 17.97 12 -7 -2 171.70 15.90 11 -7 -1 27.52 7.36 11 -7 -1 8.43 7.14 -11 7 1 31.61 9.82 -10 7 0 219.13 18.97 10 -7 0 191.15 18.84 -10 7 0 231.44 19.22 10 -7 0 208.29 15.83 9 -7 1 12.98 4.68 -9 7 -1 5.07 5.47 9 -7 1 10.60 5.76 -9 7 -1 9.92 5.70 8 -7 2 433.46 24.75 -8 7 -2 417.34 26.99 8 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8.30 11 -8 0 489.25 30.45 11 -8 0 482.29 35.08 10 -8 1 73.87 9.46 10 -8 1 95.33 12.79 9 -8 2 345.50 24.50 9 -8 2 330.48 21.66 8 -8 3 152.24 12.00 -8 8 -3 152.70 14.02 8 -8 3 152.57 14.05 7 -8 4 135.28 11.30 7 -8 4 159.00 13.22 6 -8 5 207.14 14.25 6 -8 5 230.50 16.00 -6 8 -5 221.14 17.97 -5 8 -6 51.94 7.76 5 -8 6 49.96 6.18 5 -8 6 59.47 7.26 4 -8 7 398.27 21.97 4 -8 7 373.50 23.20 -4 8 -7 367.03 26.57 3 -8 8 230.36 14.18 3 -8 8 212.64 15.05 -3 8 -8 219.09 17.44 -2 8 -9 882.52 46.24 2 -8 9 851.61 47.51 -2 8 -9 868.26 54.75 2 -8 9 862.24 44.89 -1 8 -10 460.16 32.00 -1 8 -10 487.06 27.43 1 -8 10 461.05 25.79 1 -8 10 477.99 27.99 0 -8 11 1.91 4.06 0 8 -11 7.54 4.94 0 8 -11 4.43 4.23 0 -8 11 -0.27 3.03 -1 -8 12 890.80 48.24 -1 -8 12 866.40 44.57 1 8 -12 844.98 46.45 1 8 -12 836.48 55.10 -2 -8 13 340.50 22.72 -2 -8 13 353.99 19.84 2 8 -13 327.96 25.77 11 -9 1 47.72 9.22 11 -9 1 46.74 11.45 10 -9 2 417.15 29.23 10 -9 2 382.90 25.23 9 -9 3 587.93 36.98 9 -9 3 559.68 33.29 8 -9 4 85.21 10.46 8 -9 4 80.49 8.95 7 -9 5 661.20 39.77 7 -9 5 683.45 37.24 6 -9 6 83.89 9.36 6 -9 6 92.81 8.54 5 -9 7 257.72 17.13 5 -9 7 236.43 15.40 -5 9 -7 206.39 18.56 4 -9 8 125.10 10.95 4 -9 8 111.25 9.43 -4 9 -8 120.05 12.30 3 -9 9 148.36 10.63 -3 9 -9 144.58 13.67 3 -9 9 131.16 11.68 -2 9 -10 193.86 14.48 2 -9 10 183.72 12.84 -2 9 -10 187.10 16.51 2 -9 10 204.41 14.44 1 -9 11 24.33 5.85 -1 9 -11 23.10 6.45 -1 9 -11 22.18 5.79 1 -9 11 22.86 4.50 0 -9 12 384.04 21.52 0 -9 12 383.65 24.13 0 9 -12 356.29 27.60 1 9 -13 91.60 11.59 -1 -9 13 86.20 9.91 10 -10 3 173.89 15.33 10 -10 3 188.32 18.26 9 -10 4 119.03 11.78 9 -10 4 109.54 13.42 8 -10 5 848.51 45.38 8 -10 5 800.74 48.64 7 -10 6 132.44 11.29 7 -10 6 119.08 12.38 6 -10 7 331.97 20.89 6 -10 7 337.00 22.74 5 -10 8 402.53 23.98 5 -10 8 408.23 26.09 4 -10 9 6.44 4.15 4 -10 9 8.76 5.08 3 -10 10 453.67 27.99 -3 10 -10 407.35 31.92 3 -10 10 492.08 25.96 2 -10 11 19.12 5.63 -2 10 -11 19.45 7.02 2 -10 11 15.88 4.59 1 -10 12 77.72 7.36 -1 10 -12 66.59 10.46 1 -10 12 79.27 9.40 8 -11 6 5.62 6.37 8 -11 6 7.75 5.73 7 -11 7 486.68 31.28 7 -11 7 464.94 28.25 6 -11 8 364.97 25.77 6 -11 8 396.07 23.61 5 -11 9 32.58 7.06 5 -11 9 31.94 6.30 4 -11 10 766.01 40.17 4 -11 10 711.55 43.18 5 -13 4 252.41 18.95 -5 13 -4 251.85 22.56 6 -13 3 98.62 11.37 -6 13 -3 87.01 13.21 1 -12 7 247.08 16.04 -1 12 -7 228.08 19.01 -2 12 -6 479.67 34.15 2 -12 6 520.17 29.18 3 -12 5 66.61 7.69 -3 12 -5 62.81 9.15 -4 12 -4 646.72 44.67 4 -12 4 679.61 38.19 5 -12 3 174.75 14.25 -5 12 -3 174.28 17.22 -6 12 -2 202.04 20.36 6 -12 2 237.22 17.71 7 -12 1 764.74 43.70 7 -12 1 719.56 37.87 -7 12 -1 646.04 50.12 8 -12 0 0.30 5.95 -8 12 0 -5.50 6.39 8 -12 0 -2.57 4.06 9 -12 -1 136.65 16.16 9 -12 -1 126.82 11.77 1 11 -8 38.03 6.86 -1 -11 8 43.75 5.73 0 -11 7 89.08 7.83 0 11 -7 92.67 9.77 -1 11 -6 228.54 16.99 -1 11 -6 203.95 16.75 1 -11 6 210.90 14.04 2 -11 5 160.17 11.61 -2 11 -5 165.63 14.18 3 -11 4 529.37 29.87 -3 11 -4 506.84 34.97 -4 11 -3 9.89 5.34 4 -11 3 6.17 3.96 -5 11 -2 391.02 30.40 5 -11 2 433.96 25.99 6 -11 1 633.95 36.30 6 -11 1 587.59 32.10 -6 11 -1 578.44 42.36 7 -11 0 45.95 8.50 7 -11 0 46.28 6.52 -7 11 0 49.68 10.59 8 -11 -1 591.04 33.45 -8 11 1 533.59 43.62 8 -11 -1 640.31 38.65 9 -11 -2 98.41 13.90 9 -11 -2 114.58 11.25 10 -11 -3 135.06 15.76 10 -11 -3 102.73 11.73 -3 -10 9 390.49 22.82 -3 -10 9 397.30 19.54 3 10 -9 365.80 26.50 -2 -10 8 349.22 20.56 2 10 -8 320.25 23.94 2 10 -8 371.33 25.76 -2 -10 8 362.96 17.84 -1 -10 7 25.84 4.35 1 10 -7 34.87 6.44 1 10 -7 29.83 5.54 0 -10 6 420.32 24.51 0 10 -6 478.45 29.45 0 10 -6 422.49 28.78 1 -10 5 47.47 5.29 -1 10 -5 59.54 7.00 -1 10 -5 55.17 6.73 -2 10 -4 258.61 18.61 2 -10 4 247.49 15.58 3 -10 3 16.81 4.00 -3 10 -3 22.02 5.44 -4 10 -2 165.40 14.83 4 -10 2 163.41 12.15 5 -10 1 208.72 15.13 5 -10 1 219.10 12.95 -5 10 -1 175.90 17.33 6 -10 0 47.45 7.54 6 -10 0 54.24 6.27 -6 10 0 42.91 9.06 7 -10 -1 805.19 45.19 7 -10 -1 768.19 40.89 -7 10 1 678.33 51.60 8 -10 -2 12.91 5.06 8 -10 -2 8.11 5.84 -8 10 2 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611.14 32.35 6 -3 2 1942.50 102.15 -6 3 -2 1922.12 101.46 6 -3 2 1900.31 96.69 -6 3 -2 1956.50 115.81 6 -3 2 2025.83 116.38 -5 3 -3 110.61 8.71 5 -3 3 112.30 8.06 5 -3 3 102.89 8.65 5 -3 3 108.53 9.45 -5 3 -3 113.32 9.28 4 -3 4 1638.68 83.51 4 -3 4 1813.06 100.59 4 -3 4 1706.33 87.50 -4 3 -4 1658.51 87.42 4 -3 4 1617.13 101.07 3 -3 5 263.14 17.07 3 -3 5 237.94 17.77 3 -3 5 237.93 14.16 -3 3 -5 254.08 15.21 3 -3 5 254.78 15.00 -3 3 -5 235.34 16.71 -2 3 -6 27.62 4.16 2 -3 6 40.20 4.04 -2 3 -6 29.29 3.90 -2 3 -6 29.92 3.93 2 -3 6 26.63 3.69 -2 3 -6 27.87 4.50 -1 3 -7 1075.83 61.67 -1 3 -7 979.23 60.35 1 -3 7 1039.79 50.58 -1 3 -7 966.20 52.71 1 -3 7 990.62 62.69 -1 3 -7 968.83 50.72 1 -3 7 973.13 52.62 0 3 -8 194.02 14.43 0 -3 8 178.27 16.01 0 -3 8 175.28 11.59 0 3 -8 164.37 12.77 0 -3 8 171.80 7.30 0 3 -8 176.24 11.33 0 3 -8 160.80 11.35 0 -3 8 167.51 10.87 -1 -3 9 569.50 31.39 1 3 -9 655.48 40.03 -1 -3 9 624.84 42.96 -1 -3 9 598.21 33.16 1 3 -9 588.99 32.81 1 3 -9 577.83 31.93 1 3 -9 559.07 37.15 2 3 -10 16.62 5.48 2 3 -10 24.18 4.72 -2 -3 10 7.53 3.82 2 3 -10 19.26 3.02 2 3 -10 13.89 3.97 -2 -3 10 11.21 3.41 2 3 -10 17.15 4.33 -3 -3 11 423.42 24.51 3 3 -11 442.92 25.73 -3 -3 11 440.01 26.85 3 3 -11 423.19 23.49 3 3 -11 416.08 25.46 -4 -3 12 455.86 28.58 4 3 -12 447.86 27.28 -4 -3 12 428.55 25.69 5 3 -13 162.84 14.44 -5 -3 13 163.16 15.37 -5 -3 13 157.75 12.88 6 3 -14 915.25 52.03 -6 -3 14 966.13 55.16 -6 -3 14 856.88 49.35 -7 -3 15 173.30 18.69 -7 -3 15 139.09 13.92 7 3 -15 163.83 16.44 -12 4 3 196.38 20.20 12 -4 -3 167.91 16.36 11 -4 -2 119.72 12.26 -11 4 2 130.68 15.45 -10 4 1 921.74 51.97 -10 4 1 880.40 51.56 10 -4 -1 815.74 47.14 9 -4 0 73.03 11.02 -9 4 0 81.71 10.04 9 -4 0 75.03 8.44 -8 4 -1 570.36 33.71 8 -4 1 547.14 31.13 8 -4 1 568.52 34.78 7 -4 2 1658.32 85.29 7 -4 2 1669.36 90.49 -7 4 -2 1773.20 90.04 6 -4 3 9.64 3.09 6 -4 3 0.56 3.02 -6 4 -3 1.63 2.71 -6 4 -3 0.59 3.04 -5 4 -4 2921.77 152.80 5 -4 4 3134.58 146.30 -5 4 -4 2913.01 175.52 5 -4 4 2867.88 176.61 5 -4 4 3060.16 153.03 4 -4 5 1003.28 51.14 4 -4 5 885.62 61.99 4 -4 5 1029.50 53.68 -4 4 -5 1047.39 61.40 -4 4 -5 1064.99 53.84 3 -4 6 209.64 13.36 -3 4 -6 215.47 15.17 3 -4 6 209.70 12.69 3 -4 6 185.27 15.98 -3 4 -6 218.37 13.57 2 -4 7 2577.73 126.22 -2 4 -7 2478.43 126.59 -2 4 -7 2862.49 152.97 -2 4 -7 2435.56 131.63 2 -4 7 2546.37 131.67 2 -4 7 2522.37 153.92 -2 4 -7 2571.81 151.72 1 -4 8 60.07 5.47 -1 4 -8 55.46 6.91 -1 4 -8 42.58 5.21 -1 4 -8 50.38 5.59 1 -4 8 47.14 5.51 -1 4 -8 44.31 5.90 1 -4 8 73.85 9.32 0 4 -9 794.93 46.00 0 -4 9 706.78 28.06 0 -4 9 751.72 49.07 0 4 -9 686.90 38.24 0 4 -9 682.56 37.13 0 -4 9 653.38 38.30 0 4 -9 673.12 43.70 0 -4 9 681.72 36.58 1 4 -10 355.79 22.00 -1 -4 10 401.51 15.95 1 4 -10 388.96 22.56 -1 -4 10 352.39 21.18 1 4 -10 370.92 25.34 -1 -4 10 377.04 22.79 2 4 -11 171.33 14.51 2 4 -11 169.49 11.36 -2 -4 11 183.14 13.71 -2 -4 11 191.30 12.63 2 4 -11 183.41 13.21 -2 -4 11 188.93 8.87 2 4 -11 189.20 12.96 -3 -4 12 245.14 16.00 -3 -4 12 255.14 18.14 3 4 -12 239.06 17.29 -4 -4 13 77.61 8.31 -4 -4 13 67.98 9.81 4 4 -13 80.44 9.65 5 4 -14 452.10 29.00 -5 -4 14 432.61 26.70 -5 -4 14 452.34 30.43 -6 -4 15 2.43 5.57 -6 -4 15 3.28 7.55 6 4 -15 7.11 6.89 -12 5 2 21.87 9.63 12 -5 -2 14.18 7.30 11 -5 -1 194.76 16.53 -11 5 1 230.25 20.04 -11 5 1 230.45 20.01 10 -5 0 26.62 6.18 -10 5 0 16.29 7.31 -10 5 0 22.09 7.49 -9 5 -1 393.83 26.42 9 -5 1 376.67 27.24 9 -5 1 414.72 24.17 8 -5 2 181.27 15.43 8 -5 2 185.55 13.12 -8 5 -2 188.38 15.05 7 -5 3 102.98 10.07 7 -5 3 91.88 10.87 -7 5 -3 104.52 9.89 7 -5 3 96.19 8.45 6 -5 4 1402.02 86.74 -6 5 -4 1328.63 85.19 6 -5 4 1464.89 71.41 -6 5 -4 1455.62 75.10 6 -5 4 1402.00 75.12 -5 5 -5 225.87 14.76 5 -5 5 224.16 13.50 -5 5 -5 194.47 15.71 5 -5 5 202.08 14.35 -4 5 -6 1113.82 65.61 4 -5 6 1051.39 54.48 4 -5 6 1054.30 57.15 -4 5 -6 1030.45 57.12 4 -5 6 1107.09 67.33 -3 5 -7 1495.60 75.42 -3 5 -7 1481.35 78.15 3 -5 7 1486.81 92.03 3 -5 7 1467.56 78.07 3 -5 7 1501.21 74.69 -3 5 -7 1512.37 89.83 -2 5 -8 35.34 5.05 -2 5 -8 33.72 5.48 2 -5 8 27.61 4.70 -2 5 -8 34.93 4.97 2 -5 8 35.85 4.66 -2 5 -8 37.44 6.00 -1 5 -9 1969.57 100.86 1 -5 9 1963.28 101.01 1 -5 9 1916.10 96.53 -1 5 -9 1970.35 97.27 -1 5 -9 1901.03 116.04 0 5 -10 745.83 39.78 0 5 -10 720.09 40.77 0 5 -10 759.31 46.89 0 -5 10 753.89 39.03 0 -5 10 729.97 41.05 1 5 -11 183.65 13.57 -1 -5 11 199.36 9.02 1 5 -11 192.62 15.37 -1 -5 11 185.28 13.97 -1 -5 11 182.85 12.73 -2 -5 12 736.79 40.14 -2 -5 12 783.41 31.25 2 5 -12 795.00 41.68 -2 -5 12 753.94 42.85 2 5 -12 698.20 48.02 -3 -5 13 4.32 3.99 3 5 -13 2.91 4.20 -3 -5 13 5.81 5.47 4 5 -14 353.13 24.13 -4 -5 14 357.16 22.36 -4 -5 14 368.95 25.35 -5 -5 15 31.43 7.00 -5 -5 15 39.94 9.68 5 5 -15 45.77 9.05 12 -6 -1 134.13 14.03 -12 6 1 154.68 17.76 -11 6 0 643.00 42.73 11 -6 0 651.77 38.76 -11 6 0 712.09 43.57 -10 6 -1 46.72 9.58 10 -6 1 43.13 7.55 10 -6 1 38.09 9.52 9 -6 2 172.86 13.53 9 -6 2 189.57 16.47 -9 6 -2 182.38 15.67 8 -6 3 34.69 7.17 8 -6 3 43.63 6.36 -8 6 -3 41.21 7.24 7 -6 4 166.80 11.93 7 -6 4 155.98 13.34 -7 6 -4 164.18 13.45 -6 6 -5 40.69 6.33 6 -6 5 40.50 5.48 -6 6 -5 48.16 6.60 6 -6 5 39.69 6.16 -5 6 -6 411.11 28.65 -5 6 -6 445.71 25.77 5 -6 6 435.35 25.70 5 -6 6 415.63 23.96 4 -6 7 145.41 10.87 4 -6 7 157.41 11.97 -4 6 -7 161.67 12.05 -4 6 -7 167.22 13.52 -3 6 -8 23.40 4.72 -3 6 -8 30.24 5.19 -3 6 -8 26.90 5.45 3 -6 8 26.11 4.82 3 -6 8 27.96 4.60 -2 6 -9 1504.24 76.73 2 -6 9 1429.72 73.16 -2 6 -9 1445.97 88.10 2 -6 9 1462.99 76.70 -2 6 -9 1415.17 73.96 -1 6 -10 166.90 14.38 -1 6 -10 171.02 12.77 1 -6 10 186.17 12.17 1 -6 10 190.93 13.36 0 6 -11 456.60 31.79 0 6 -11 467.26 27.20 0 -6 11 474.02 26.39 0 -6 11 487.49 28.23 -1 -6 12 1177.44 60.54 -1 -6 12 1182.27 63.93 1 6 -12 1092.79 72.72 1 6 -12 1272.26 62.10 2 6 -13 -4.65 4.11 -2 -6 13 -0.57 4.60 -2 -6 13 5.29 3.90 2 6 -13 3.83 4.49 -3 -6 14 611.90 36.58 -3 -6 14 597.44 33.38 3 6 -14 579.52 35.00 -4 -6 15 528.05 34.49 4 6 -15 559.42 33.75 -4 -6 15 534.36 31.04 -12 7 0 368.09 28.88 12 -7 0 323.79 24.02 11 -7 1 16.19 6.73 -11 7 -1 37.00 9.55 -11 7 -1 19.95 8.63 10 -7 2 651.96 39.18 -10 7 -2 751.34 43.83 10 -7 2 701.79 44.18 9 -7 3 267.88 20.35 -9 7 -3 261.57 19.84 9 -7 3 237.05 17.41 8 -7 4 255.01 19.38 -8 7 -4 271.15 19.42 8 -7 4 249.60 16.98 7 -7 5 614.38 35.95 -7 7 -5 719.20 39.12 7 -7 5 654.66 38.75 -6 7 -6 40.91 6.83 6 -7 6 36.34 6.42 6 -7 6 33.97 5.42 -5 7 -7 161.11 14.49 5 -7 7 174.82 12.41 -5 7 -7 208.06 13.93 5 -7 7 161.68 13.09 4 -7 8 3.68 3.33 -4 7 -8 1.82 3.95 4 -7 8 8.79 4.25 -4 7 -8 10.23 4.41 -3 7 -9 300.58 22.67 3 -7 9 314.90 20.13 -3 7 -9 319.89 19.94 3 -7 9 324.12 18.89 -2 7 -10 46.78 7.42 2 -7 10 54.03 6.32 2 -7 10 63.88 7.38 -2 7 -10 46.99 6.81 -1 7 -11 544.55 29.93 1 -7 11 536.39 28.85 -1 7 -11 479.27 34.64 1 -7 11 508.82 30.53 0 7 -12 578.78 38.69 0 7 -12 570.87 32.85 0 -7 12 563.27 31.71 0 -7 12 593.43 34.09 1 7 -13 81.60 9.28 -1 -7 13 75.31 8.08 -1 -7 13 76.16 9.18 2 7 -14 823.88 45.47 -2 -7 14 793.00 46.95 -2 -7 14 828.98 43.89 -3 -7 15 322.63 23.52 -3 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28.37 2 -9 12 463.44 26.52 -1 9 -13 154.47 14.10 1 -9 13 172.44 12.86 1 -9 13 166.71 14.51 8 -10 7 215.58 18.23 8 -10 7 190.75 15.64 7 -10 8 5.39 6.00 7 -10 8 0.35 4.64 6 -10 9 264.92 18.37 6 -10 9 278.24 20.60 5 -10 10 311.58 22.33 5 -10 10 322.82 20.62 4 -10 11 132.41 11.83 4 -10 11 149.72 13.44 -4 13 -3 24.03 7.83 4 -13 3 21.80 6.12 5 -13 2 614.50 36.31 -5 13 -2 573.55 42.38 6 -13 1 95.36 11.70 -6 13 -1 81.21 13.47 0 -12 6 69.31 6.82 0 12 -6 70.72 8.62 1 -12 5 126.75 9.69 -1 12 -5 110.70 11.54 -2 12 -4 300.05 22.47 2 -12 4 303.19 18.97 -3 12 -3 70.86 9.64 3 -12 3 68.91 7.75 -4 12 -2 475.69 36.93 4 -12 2 589.91 32.18 -5 12 -1 68.89 11.13 5 -12 1 79.15 9.51 -6 12 0 546.52 44.03 6 -12 0 688.61 38.59 -7 12 1 443.19 39.98 7 -12 -1 652.63 36.62 8 -12 -2 16.85 4.35 8 -12 -2 31.69 8.98 -8 12 2 13.12 9.85 9 -12 -3 644.83 41.82 9 -12 -3 629.18 34.95 2 11 -7 262.38 19.62 2 11 -7 233.86 18.36 -2 -11 7 267.84 15.61 -1 -11 6 320.76 18.60 1 11 -6 328.95 22.16 1 11 -6 311.09 22.40 0 11 -5 85.64 8.52 0 11 -5 86.75 8.69 0 -11 5 81.20 7.09 1 -11 4 555.95 29.86 -1 11 -4 521.11 34.88 2 -11 3 3.64 3.19 -2 11 -3 4.36 4.10 3 -11 2 173.19 12.87 -3 11 -2 186.38 15.82 -4 11 -1 88.62 11.16 4 -11 1 93.96 9.15 -5 11 0 260.18 23.96 5 -11 0 329.07 20.78 6 -11 -1 207.47 16.45 -6 11 1 146.18 18.42 6 -11 -1 198.61 11.65 7 -11 -2 22.09 7.60 -7 11 2 40.32 10.67 7 -11 -2 41.82 5.35 8 -11 -3 589.19 32.41 8 -11 -3 601.70 38.24 -8 11 3 572.75 45.30 9 -11 -4 42.34 9.63 9 -11 -4 32.76 6.18 10 -11 -5 429.99 30.19 10 -11 -5 394.01 24.98 -3 -10 7 476.63 22.36 3 10 -7 449.94 31.18 3 10 -7 424.32 29.43 -3 -10 7 473.27 25.30 2 10 -6 157.81 12.78 -2 -10 6 168.17 10.72 -2 -10 6 176.68 10.95 2 10 -6 173.84 13.96 1 10 -5 240.60 17.00 1 10 -5 250.48 17.56 -1 -10 5 245.97 14.37 0 -10 4 930.74 49.19 0 10 -4 975.49 57.22 0 10 -4 921.27 57.23 1 -10 3 46.58 4.76 -1 10 -3 40.93 5.86 -2 10 -2 428.61 29.55 2 -10 2 453.66 25.07 -3 10 -1 527.11 37.34 3 -10 1 585.43 31.66 4 -10 0 58.51 7.15 -4 10 0 60.84 9.50 -5 10 1 564.16 48.11 5 -10 -1 714.88 41.62 5 -10 -1 819.87 36.75 6 -10 -2 -0.90 2.72 -6 10 2 -2.11 5.57 6 -10 -2 -2.20 4.08 7 -10 -3 112.72 12.62 -7 10 3 88.97 14.80 7 -10 -3 115.58 9.22 8 -10 -4 65.23 7.58 8 -10 -4 64.40 10.32 -8 10 4 78.87 14.10 9 -10 -5 203.60 17.77 9 -10 -5 188.03 14.32 10 -10 -6 248.82 20.46 10 -10 -6 206.59 16.19 -5 -9 8 17.48 4.74 -5 -9 8 31.33 5.95 5 9 -8 23.33 8.60 4 9 -7 190.67 15.49 4 9 -7 226.26 19.04 -4 -9 7 213.28 12.81 -4 -9 7 226.91 13.66 -3 -9 6 43.58 5.49 3 9 -6 53.80 7.98 -3 -9 6 47.16 4.84 3 9 -6 53.01 5.91 -2 -9 5 191.58 11.17 2 9 -5 193.67 13.63 2 9 -5 192.69 14.95 -2 -9 5 204.20 11.73 -1 -9 4 583.87 31.23 -1 -9 4 599.85 26.65 1 9 -4 607.72 36.37 1 9 -4 587.84 36.89 0 -9 3 21.62 3.01 0 9 -3 25.72 3.90 -1 9 -2 981.55 60.26 1 -9 2 998.27 51.58 2 -9 1 376.62 20.92 -2 9 -1 348.93 25.19 3 -9 0 28.49 4.56 -3 9 0 20.78 5.95 4 -9 -1 1753.94 85.57 -4 9 1 1458.24 99.67 5 -9 -2 57.51 7.91 -5 9 2 45.17 9.75 5 -9 -2 58.02 5.42 -6 9 3 178.68 19.34 6 -9 -3 197.66 12.63 6 -9 -3 175.97 15.49 -7 9 4 457.53 37.64 7 -9 -4 460.35 27.23 7 -9 -4 540.51 32.12 8 -9 -5 41.41 8.40 8 -9 -5 31.76 5.85 -8 9 5 35.40 11.10 9 -9 -6 185.28 13.98 9 -9 -6 165.38 16.22 10 -9 -7 29.12 8.62 10 -9 -7 21.49 6.13 11 -9 -8 161.90 14.45 11 -9 -8 177.08 17.33 -6 -8 8 140.85 11.62 -6 -8 8 133.38 10.51 -5 -8 7 217.12 14.96 5 8 -7 247.04 22.78 -5 -8 7 236.27 13.62 4 8 -6 181.37 16.84 -4 -8 6 161.19 10.73 4 8 -6 146.69 11.86 -4 -8 6 166.28 10.11 -3 -8 5 4.75 3.18 3 8 -5 4.19 4.72 3 8 -5 4.51 2.64 -3 -8 5 6.85 2.56 2 8 -4 366.37 22.13 2 8 -4 353.81 23.89 -2 -8 4 363.09 19.24 -2 -8 4 343.38 19.63 -2 -8 4 353.35 17.00 2 8 -4 356.08 21.66 -1 -8 3 4.57 2.92 1 8 -3 9.36 2.29 -1 -8 3 10.34 2.22 -1 -8 3 9.76 1.89 1 8 -3 11.54 2.91 0 -8 2 650.37 33.06 0 -8 2 612.91 32.68 0 8 -2 639.40 37.81 0 8 -2 609.59 38.31 -1 8 -1 175.80 14.63 1 -8 1 210.96 11.87 1 -8 1 209.55 12.24 2 -8 0 471.10 26.05 -2 8 0 408.97 30.83 2 -8 0 490.32 25.66 -3 8 1 985.09 63.05 3 -8 -1 1036.56 53.06 3 -8 -1 934.95 53.11 4 -8 -2 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13.38 4 6 6 159.81 14.71 -4 -6 -6 171.64 13.17 -3 -6 -7 208.72 15.34 3 6 7 214.88 18.04 2 6 8 31.01 7.80 -2 -6 -8 39.58 6.69 -1 -6 -9 326.40 21.17 1 6 9 282.00 24.67 0 -6 -10 13.73 5.73 0 6 10 -5.66 6.16 -1 6 11 313.18 28.27 1 -6 -11 297.03 22.17 2 -6 -12 98.38 12.39 -2 6 12 95.09 17.34 2 -6 -12 78.67 8.29 3 -6 -13 203.19 19.04 3 -6 -13 197.25 15.01 -5 -5 -6 371.72 23.02 5 5 6 334.98 25.47 4 5 7 609.87 40.94 -4 -5 -7 610.72 35.59 -3 -5 -8 13.77 5.35 3 5 8 6.67 5.82 -2 -5 -9 439.28 27.63 2 5 9 448.45 32.70 1 5 10 198.11 19.88 -1 -5 -10 229.83 16.91 0 5 11 160.54 18.93 0 -5 -11 185.65 15.39 1 -5 -12 170.29 15.98 1 -5 -12 195.01 14.03 -1 5 12 171.46 21.06 -2 5 13 87.54 11.98 2 -5 -13 63.11 11.10 2 -5 -13 84.05 9.50 3 -5 -14 211.47 17.20 3 -5 -14 240.84 21.14 -3 5 14 236.71 20.79 -6 -4 -6 352.14 23.26 6 4 6 334.95 25.29 -6 -4 -6 343.92 17.22 5 4 7 330.13 26.15 -5 -4 -7 392.27 23.95 -4 -4 -8 63.41 8.43 4 4 8 70.68 9.91 3 4 9 835.04 57.79 -3 -4 -9 935.28 50.10 -2 -4 -10 245.61 17.55 2 4 10 216.73 20.58 1 4 11 280.90 27.12 -1 -4 -11 376.78 23.46 0 -4 -12 775.35 45.94 0 4 12 819.38 44.33 0 4 12 722.46 54.79 1 -4 -13 13.11 5.93 -1 4 13 16.42 7.01 1 -4 -13 19.03 7.36 -2 4 14 406.68 28.31 2 -4 -14 408.23 29.06 2 -4 -14 394.06 26.04 3 -4 -15 116.97 15.26 -3 4 15 155.83 16.66 3 -4 -15 134.62 13.35 -6 -3 -7 103.69 11.20 6 3 7 105.05 11.96 5 3 8 99.59 12.28 -5 -3 -8 109.08 11.13 4 3 9 503.96 37.66 -4 -3 -9 569.33 33.02 -3 -3 -10 21.54 6.33 3 3 10 27.75 8.20 -2 -3 -11 565.12 33.42 2 3 11 508.35 39.40 -1 -3 -12 525.34 32.60 1 3 12 489.66 39.27 1 3 12 523.04 31.30 0 -3 -13 120.26 11.73 0 -3 -13 87.11 11.58 0 3 13 93.59 11.42 -1 3 14 1236.64 66.88 1 -3 -14 1273.81 66.14 1 -3 -14 1146.52 69.14 2 -3 -15 180.07 16.15 -2 3 15 177.59 17.84 2 -3 -15 213.26 18.99 -6 -2 -8 1.92 5.26 6 2 8 8.87 6.13 5 2 9 144.24 15.86 -5 -2 -9 163.91 14.10 4 2 10 6.03 6.44 -4 -2 -10 5.42 5.17 -3 -2 -11 169.47 15.18 3 2 11 196.00 19.14 3 2 11 183.50 14.60 2 2 12 131.02 11.95 -2 -2 -12 114.45 12.35 1 2 13 151.71 13.93 -1 -2 -13 155.18 14.49 0 2 14 522.98 32.22 0 -2 -14 504.72 33.43 0 -2 -14 517.42 32.25 1 -2 -15 25.66 8.65 1 -2 -15 25.07 7.80 -1 2 15 26.72 8.33 -6 -1 -9 434.23 28.04 6 1 9 400.18 31.68 -5 -1 -10 265.31 20.04 4 1 11 18.69 5.88 -4 -1 -11 18.21 6.87 3 1 12 283.07 19.43 -3 -1 -12 251.06 20.00 -2 -1 -13 1.36 5.51 2 1 13 -2.14 4.53 1 1 14 222.41 17.97 -1 -1 -14 241.07 18.67 -1 -1 -14 209.76 18.47 0 1 15 16.24 7.36 0 -1 -15 11.72 7.15 0 -1 -15 12.90 7.03 6 0 10 230.47 17.80 -6 0 -10 260.87 19.99 -5 0 -11 100.27 12.02 5 0 11 94.60 10.70 -4 0 -12 689.62 42.65 4 0 12 721.26 40.65 -3 0 -13 37.93 8.40 3 0 13 39.23 7.77 2 0 14 437.19 28.67 -2 0 -14 461.31 30.50 -1 0 -15 181.32 16.46 -1 0 -15 151.21 15.88 1 0 15 165.15 15.10 0 -8 -9 466.86 29.73 -2 -7 -8 76.41 8.92 2 7 8 70.74 10.89 -1 -7 -9 145.63 12.92 1 7 9 123.51 15.63 0 7 10 37.15 10.87 0 -7 -10 36.98 7.96 -1 7 11 380.33 34.44 1 -7 -11 412.02 27.74 3 6 8 13.18 6.86 -3 -6 -8 12.10 5.45 -2 -6 -9 388.81 24.59 2 6 9 354.32 28.81 -1 -6 -10 46.43 8.24 1 6 10 40.06 10.38 0 -6 -11 114.34 12.31 0 6 11 94.16 15.06 1 -6 -12 62.55 10.09 -1 6 12 40.39 12.88 4 5 8 131.30 14.42 -4 -5 -8 141.51 12.71 -3 -5 -9 974.04 53.04 3 5 9 901.25 61.39 -2 -5 -10 67.43 8.95 2 5 10 48.15 10.33 -1 -5 -11 407.37 27.18 1 5 11 410.95 33.05 0 -5 -12 373.47 25.65 0 5 12 334.69 30.89 1 -5 -13 3.04 6.54 4 4 9 338.57 27.43 -4 -4 -9 359.46 23.80 3 4 10 26.83 8.64 -3 -4 -10 27.00 6.88 2 4 11 762.80 53.28 -2 -4 -11 767.44 44.94 1 4 12 467.58 38.69 -1 -4 -12 514.90 32.10 0 -4 -13 210.58 18.33 1 -4 -14 766.53 42.48 1 -4 -14 700.87 45.40 -1 4 14 737.60 44.03 5 3 9 151.25 16.38 -5 -3 -9 164.97 14.55 -4 -3 -10 31.64 7.35 4 3 10 29.33 8.60 3 3 11 291.10 26.17 -3 -3 -11 325.84 22.37 -2 -3 -12 66.96 10.10 2 3 12 78.16 13.45 -1 -3 -13 361.16 25.88 1 3 13 371.18 24.85 0 -3 -14 733.43 44.28 0 3 14 700.59 42.27 -4 -2 -11 204.91 17.21 -3 -2 -12 122.11 13.00 -2 -2 -13 82.85 11.34 2 2 13 97.82 11.25 -1 -2 -14 344.25 25.30 1 2 14 346.50 24.01 0 0 0 0.00 0.00 ; _shelx_res_file ; TITL SIR2014 run in space group P -1 shelx.res created by SHELXL-2018/3 at 10:25:59 on 21-Feb-2019 CELL 0.71073 9.6321 9.8793 12.8256 95.806 108.520 112.895 ZERR 2.00 0.0013 0.0011 0.0023 0.010 0.011 0.007 LATT 1 SFAC C H N O BR RE UNIT 36 52 4 10 2 2 MERG 2 OMIT -4.00 56.00 OMIT 0 -1 1 OMIT 0 1 1 OMIT -1 1 2 OMIT -2 1 2 OMIT 1 -1 2 OMIT 1 -2 1 OMIT -1 -1 2 OMIT -2 1 3 OMIT -2 0 3 OMIT -2 2 2 OMIT -2 -1 3 EQIV $1 -x, -y, 1-z EQIV $2 1+x, 1+y, 1+z EQIV $3 1-x, -y, 1-z EQIV $4 1+x, y, 1+z EQIV $5 1-x, 1-y, 1-z HTAB N1 Br1_$1 HTAB C23 O12_$1 HTAB C25 O1_$5 HTAB C26 O2_$3 HTAB C27 O3_$4 HTAB C17 O12_$1 HTAB C25 O2_$2 MPLA C12 C13 C14 C15 C16 C17 MPLA Re1 O11 O12 C11 N1 FMAP 2 PLAN 25 SIZE 0.110 0.250 0.380 ACTA BOND $H CONF L.S. 10 TEMP -173.00 WGHT 0.020000 0.652000 FVAR 0.36184 C1 1 0.185413 0.131188 0.167507 11.00000 0.02052 0.01121 = 0.00768 0.00228 0.00512 0.00751 C2 1 -0.033694 -0.144072 0.147164 11.00000 0.01642 0.01937 = 0.00945 0.00670 0.00699 0.01059 C3 1 -0.121950 0.080492 0.130266 11.00000 0.01887 0.00983 = 0.01104 0.00124 0.00692 0.00294 C11 1 0.063710 0.242159 0.437928 11.00000 0.00951 0.01133 = 0.00739 0.00354 0.00356 0.00541 C12 1 0.120528 0.374258 0.532573 11.00000 0.00806 0.00950 = 0.00895 -0.00001 0.00383 0.00394 C13 1 0.193245 0.518897 0.516425 11.00000 0.01022 0.01302 = 0.01148 0.00368 0.00516 0.00540 AFIX 43 H13 2 0.200584 0.529294 0.445278 11.00000 -1.20000 AFIX 0 C14 1 0.254724 0.647268 0.603567 11.00000 0.01606 0.01132 = 0.01647 0.00177 0.00567 0.00438 AFIX 43 H14 2 0.304264 0.745532 0.592324 11.00000 -1.20000 AFIX 0 C15 1 0.243712 0.631879 0.707510 11.00000 0.01520 0.01381 = 0.01454 -0.00241 0.00480 0.00496 AFIX 43 H15 2 0.285682 0.719661 0.767527 11.00000 -1.20000 AFIX 0 C16 1 0.171176 0.487814 0.723584 11.00000 0.01253 0.01867 = 0.01086 0.00166 0.00661 0.00562 AFIX 43 H16 2 0.163508 0.477699 0.794685 11.00000 -1.20000 AFIX 0 C17 1 0.109851 0.358607 0.636683 11.00000 0.00793 0.01314 = 0.01140 0.00214 0.00505 0.00398 AFIX 43 H17 2 0.061047 0.260413 0.648235 11.00000 -1.20000 AFIX 0 C21 1 0.542045 0.308429 0.676740 11.00000 0.01617 0.02175 = 0.00547 0.00215 0.00402 0.00480 AFIX 23 H21A 2 0.621877 0.292673 0.650199 11.00000 -1.20000 H21B 2 0.435037 0.217975 0.636214 11.00000 -1.20000 AFIX 0 C22 1 0.526061 0.446232 0.643792 11.00000 0.01681 0.03141 = 0.02058 0.01744 0.00824 0.01120 AFIX 137 H22A 2 0.469027 0.422069 0.561092 11.00000 -1.50000 H22B 2 0.635206 0.531177 0.667625 11.00000 -1.50000 H22C 2 0.463608 0.474617 0.681341 11.00000 -1.50000 AFIX 0 C23 1 0.456080 0.305205 0.838551 11.00000 0.00874 0.01678 = 0.01478 0.00299 0.00676 0.00481 AFIX 23 H23A 2 0.357021 0.212011 0.788158 11.00000 -1.20000 H23B 2 0.433328 0.393035 0.826119 11.00000 -1.20000 AFIX 0 C24 1 0.485244 0.299525 0.961121 11.00000 0.02305 0.02667 = 0.01771 0.00738 0.01507 0.00912 AFIX 137 H24A 2 0.389219 0.291683 0.976247 11.00000 -1.50000 H24B 2 0.581410 0.392365 1.012214 11.00000 -1.50000 H24C 2 0.503936 0.210858 0.974056 11.00000 -1.50000 AFIX 0 C25 1 0.742514 0.467631 0.873071 11.00000 0.01002 0.01083 = 0.00939 -0.00105 0.00193 0.00069 AFIX 23 H25A 2 0.775353 0.466013 0.954154 11.00000 -1.20000 H25B 2 0.709086 0.550202 0.865005 11.00000 -1.20000 AFIX 0 C26 1 0.891128 0.505824 0.842193 11.00000 0.01073 0.01682 = 0.01904 0.00519 0.00675 0.00245 AFIX 137 H26A 2 0.925742 0.424985 0.849587 11.00000 -1.50000 H26B 2 0.980649 0.602466 0.893561 11.00000 -1.50000 H26C 2 0.862643 0.514604 0.763558 11.00000 -1.50000 AFIX 0 C27 1 0.640690 0.189080 0.824221 11.00000 0.01361 0.01114 = 0.01722 0.00411 0.00452 0.00568 AFIX 23 H27A 2 0.725049 0.196124 0.793807 11.00000 -1.20000 H27B 2 0.689899 0.202742 0.907368 11.00000 -1.20000 AFIX 0 C28 1 0.498879 0.031580 0.771568 11.00000 0.01804 0.00953 = 0.03851 0.00387 0.01420 0.00366 AFIX 137 H28A 2 0.538413 -0.044634 0.787962 11.00000 -1.50000 H28B 2 0.449790 0.015995 0.689026 11.00000 -1.50000 H28C 2 0.416609 0.021397 0.803624 11.00000 -1.50000 AFIX 0 N1 3 -0.046385 0.107723 0.431857 11.00000 0.01090 0.00953 = 0.00670 0.00023 0.00437 0.00363 N2 3 0.595921 0.318323 0.803195 11.00000 0.00807 0.01003 = 0.00720 0.00151 0.00320 0.00340 O1 4 0.277350 0.183884 0.125655 11.00000 0.02711 0.02492 = 0.02158 0.01216 0.01804 0.01435 O2 4 -0.076009 -0.263678 0.090621 11.00000 0.02651 0.01330 = 0.01670 -0.00116 0.00392 0.00921 O3 4 -0.220969 0.098801 0.062453 11.00000 0.02414 0.02529 = 0.01774 0.01003 0.00438 0.01335 O11 4 0.122287 0.258857 0.360664 11.00000 0.01628 0.01004 = 0.00984 0.00105 0.00754 0.00387 O12 4 -0.096451 -0.014794 0.344304 11.00000 0.01196 0.00670 = 0.00857 -0.00215 0.00486 0.00040 BR1 5 0.265284 0.012647 0.403648 11.00000 0.01056 0.01808 = 0.00890 0.00339 0.00462 0.00574 RE1 6 0.039454 0.050408 0.241138 11.00000 0.01144 0.00867 = 0.00553 0.00140 0.00431 0.00374 H1 2 -0.093446 0.085699 0.482872 11.00000 0.02570 HKLF 4 REM SIR2014 run in space group P -1 REM wR2 = 0.0494, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0207 for 4720 Fo > 4sig(Fo) and 0.0221 for all 4957 data REM 252 parameters refined using 0 restraints END WGHT 0.0200 0.6521 REM Highest difference peak 1.781, deepest hole -1.907, 1-sigma level 0.135 Q1 1 0.0246 -0.0053 0.1800 11.00000 0.05 1.78 Q2 1 0.0510 0.1076 0.3027 11.00000 0.05 1.75 Q3 1 0.0967 0.0215 0.2814 11.00000 0.05 1.29 Q4 1 0.1222 0.0201 0.1871 11.00000 0.05 1.20 Q5 1 -0.0590 0.0800 0.2841 11.00000 0.05 1.20 Q6 1 -0.0207 0.0859 0.1999 11.00000 0.05 1.01 Q7 1 0.0643 -0.0634 0.2152 11.00000 0.05 0.77 Q8 1 0.2558 -0.0391 0.3414 11.00000 0.05 0.76 Q9 1 0.2731 0.0664 0.4673 11.00000 0.05 0.70 Q10 1 0.0207 0.0003 0.1096 11.00000 0.05 0.62 Q11 1 0.1668 0.1731 0.3109 11.00000 0.05 0.57 Q12 1 0.0808 0.3069 0.4850 11.00000 0.05 0.56 Q13 1 0.1012 0.1834 0.2223 11.00000 0.05 0.51 Q14 1 0.1914 0.0472 0.3618 11.00000 0.05 0.50 Q15 1 -0.0421 0.0003 0.2516 11.00000 0.05 0.49 Q16 1 0.0552 0.1035 0.3784 11.00000 0.05 0.48 Q17 1 -0.0202 -0.0801 0.2601 11.00000 0.05 0.48 Q18 1 0.3553 -0.0150 0.3589 11.00000 0.05 0.45 Q19 1 0.3049 -0.0419 0.4382 11.00000 0.05 0.44 Q20 1 0.2522 0.6254 0.6594 11.00000 0.05 0.44 Q21 1 0.2402 0.1407 0.5438 11.00000 0.05 0.42 Q22 1 -0.0612 -0.1329 0.2013 11.00000 0.05 0.42 Q23 1 -0.0786 0.0568 0.3810 11.00000 0.05 0.42 Q24 1 0.1602 0.1394 0.4423 11.00000 0.05 0.41 Q25 1 0.1338 0.4489 0.5217 11.00000 0.05 0.41 ; _shelx_res_checksum 12757 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 C C1 0.1854(4) 0.1312(3) 0.1675(2) 0.0131(5) Uani d 1 C C2 -0.0337(3) -0.1441(3) 0.1472(2) 0.0134(5) Uani d 1 C C3 -0.1219(4) 0.0805(3) 0.1303(2) 0.0143(6) Uani d 1 C C11 0.0637(3) 0.2422(3) 0.4379(2) 0.0090(5) Uani d 1 C C12 0.1205(3) 0.3743(3) 0.5326(2) 0.0089(5) Uani d 1 C C13 0.1932(3) 0.5189(3) 0.5164(2) 0.0112(5) Uani d 1 H H13 0.200584 0.529294 0.445278 0.013 Uiso calc 1 C C14 0.2547(4) 0.6473(3) 0.6036(2) 0.0155(6) Uani d 1 H H14 0.304264 0.745532 0.592324 0.019 Uiso calc 1 C C15 0.2437(3) 0.6319(3) 0.7075(2) 0.0158(6) Uani d 1 H H15 0.285682 0.719661 0.767527 0.019 Uiso calc 1 C C16 0.1712(3) 0.4878(3) 0.7236(2) 0.0141(5) Uani d 1 H H16 0.163508 0.477699 0.794685 0.017 Uiso calc 1 C C17 0.1099(3) 0.3586(3) 0.6367(2) 0.0108(5) Uani d 1 H H17 0.061047 0.260413 0.648235 0.013 Uiso calc 1 C C21 0.5420(4) 0.3084(3) 0.6767(2) 0.0159(6) Uani d 1 H H21A 0.621877 0.292673 0.650199 0.019 Uiso calc 1 H H21B 0.435037 0.217975 0.636214 0.019 Uiso calc 1 C C22 0.5261(4) 0.4462(4) 0.6438(3) 0.0216(7) Uani d 1 H H22A 0.469027 0.422069 0.561092 0.032 Uiso calc 1 H H22B 0.635206 0.531177 0.667625 0.032 Uiso calc 1 H H22C 0.463608 0.474617 0.681341 0.032 Uiso calc 1 C C23 0.4561(3) 0.3052(3) 0.8386(2) 0.0132(5) Uani d 1 H H23A 0.357021 0.212011 0.788158 0.016 Uiso calc 1 H H23B 0.433328 0.393035 0.826119 0.016 Uiso calc 1 C C24 0.4852(4) 0.2995(4) 0.9611(2) 0.0211(6) Uani d 1 H H24A 0.389219 0.291683 0.976247 0.032 Uiso calc 1 H H24B 0.581410 0.392365 1.012214 0.032 Uiso calc 1 H H24C 0.503936 0.210858 0.974056 0.032 Uiso calc 1 C C25 0.7425(3) 0.4676(3) 0.8731(2) 0.0122(5) Uani d 1 H H25A 0.775353 0.466013 0.954154 0.015 Uiso calc 1 H H25B 0.709086 0.550202 0.865005 0.015 Uiso calc 1 C C26 0.8911(3) 0.5058(3) 0.8422(2) 0.0165(6) Uani d 1 H H26A 0.925742 0.424985 0.849587 0.025 Uiso calc 1 H H26B 0.980649 0.602466 0.893561 0.025 Uiso calc 1 H H26C 0.862643 0.514604 0.763558 0.025 Uiso calc 1 C C27 0.6407(3) 0.1891(3) 0.8242(2) 0.0143(6) Uani d 1 H H27A 0.725049 0.196124 0.793807 0.017 Uiso calc 1 H H27B 0.689899 0.202742 0.907368 0.017 Uiso calc 1 C C28 0.4989(4) 0.0316(3) 0.7716(3) 0.0222(7) Uani d 1 H H28A 0.538413 -0.044634 0.787962 0.033 Uiso calc 1 H H28B 0.449790 0.015995 0.689026 0.033 Uiso calc 1 H H28C 0.416609 0.021397 0.803624 0.033 Uiso calc 1 N N1 -0.0464(3) 0.1077(2) 0.43186(18) 0.0093(4) Uani d 1 N N2 0.5959(3) 0.3183(2) 0.80319(17) 0.0087(4) Uani d 1 O O1 0.2774(3) 0.1839(2) 0.12566(18) 0.0208(5) Uani d 1 O O2 -0.0760(3) -0.2637(2) 0.09062(17) 0.0204(5) Uani d 1 O O3 -0.2210(3) 0.0988(2) 0.06245(18) 0.0223(5) Uani d 1 O O11 0.1223(2) 0.2589(2) 0.36066(15) 0.0122(4) Uani d 1 O O12 -0.0965(2) -0.0148(2) 0.34430(15) 0.0105(4) Uani d 1 Br Br1 0.26528(3) 0.01265(3) 0.40365(2) 0.01252(6) Uani d 1 Re Re1 0.03945(2) 0.05041(2) 0.24114(2) 0.00857(4) Uani d 1 H H1 -0.093(4) 0.086(4) 0.483(3) 0.026(10) Uiso 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 0.0205(15) 0.0112(12) 0.0077(11) 0.0075(11) 0.0051(11) 0.0023(10) C2 0.0164(14) 0.0194(14) 0.0095(12) 0.0106(11) 0.0070(11) 0.0067(11) C3 0.0189(15) 0.0098(12) 0.0110(12) 0.0029(11) 0.0069(11) 0.0012(10) C11 0.0095(12) 0.0113(12) 0.0074(11) 0.0054(10) 0.0036(10) 0.0035(9) C12 0.0081(12) 0.0095(12) 0.0089(11) 0.0039(9) 0.0038(10) 0.0000(9) C13 0.0102(13) 0.0130(12) 0.0115(12) 0.0054(10) 0.0052(10) 0.0037(10) C14 0.0161(14) 0.0113(13) 0.0165(13) 0.0044(11) 0.0057(11) 0.0018(10) C15 0.0152(14) 0.0138(13) 0.0145(13) 0.0050(11) 0.0048(11) -0.0024(10) C16 0.0125(13) 0.0187(14) 0.0109(12) 0.0056(11) 0.0066(11) 0.0017(10) C17 0.0079(12) 0.0131(12) 0.0114(12) 0.0040(10) 0.0051(10) 0.0021(10) C21 0.0162(14) 0.0218(14) 0.0055(11) 0.0048(11) 0.0040(10) 0.0021(10) C22 0.0168(15) 0.0314(17) 0.0206(15) 0.0112(13) 0.0082(12) 0.0174(13) C23 0.0087(13) 0.0168(13) 0.0148(13) 0.0048(10) 0.0068(10) 0.0030(10) C24 0.0230(16) 0.0267(16) 0.0177(14) 0.0091(13) 0.0151(13) 0.0074(12) C25 0.0100(13) 0.0108(12) 0.0094(12) 0.0007(10) 0.0019(10) -0.0010(10) C26 0.0107(13) 0.0168(14) 0.0190(14) 0.0024(11) 0.0067(11) 0.0052(11) C27 0.0136(14) 0.0111(12) 0.0172(13) 0.0057(10) 0.0045(11) 0.0041(10) C28 0.0180(15) 0.0095(13) 0.0385(18) 0.0037(11) 0.0142(14) 0.0039(12) N1 0.0109(11) 0.0095(10) 0.0067(10) 0.0036(8) 0.0044(9) 0.0002(8) N2 0.0081(11) 0.0100(10) 0.0072(10) 0.0034(8) 0.0032(8) 0.0015(8) O1 0.0271(12) 0.0249(11) 0.0216(11) 0.0143(9) 0.0180(10) 0.0122(9) O2 0.0265(12) 0.0133(10) 0.0167(10) 0.0092(9) 0.0039(9) -0.0012(8) O3 0.0241(12) 0.0253(11) 0.0177(10) 0.0133(9) 0.0044(9) 0.0100(9) O11 0.0163(10) 0.0100(9) 0.0098(9) 0.0039(7) 0.0075(8) 0.0011(7) O12 0.0120(9) 0.0067(8) 0.0086(9) 0.0004(7) 0.0049(7) -0.0022(7) Br1 0.01056(13) 0.01808(13) 0.00890(12) 0.00574(10) 0.00462(10) 0.00339(10) Re1 0.01144(6) 0.00867(6) 0.00553(6) 0.00374(4) 0.00431(4) 0.00140(4) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.2310 '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 O1 C1 Re1 177.9(2) O2 C2 Re1 178.7(3) O3 C3 Re1 179.9(3) O11 C11 N1 119.6(2) O11 C11 C12 119.6(2) N1 C11 C12 120.8(2) C17 C12 C13 120.0(2) C17 C12 C11 122.3(2) C13 C12 C11 117.6(2) C14 C13 C12 120.3(2) C14 C13 H13 119.8 C12 C13 H13 119.8 C13 C14 C15 119.8(2) C13 C14 H14 120.1 C15 C14 H14 120.1 C14 C15 C16 119.9(3) C14 C15 H15 120.0 C16 C15 H15 120.0 C17 C16 C15 120.6(3) C17 C16 H16 119.7 C15 C16 H16 119.7 C16 C17 C12 119.4(2) C16 C17 H17 120.3 C12 C17 H17 120.3 C22 C21 N2 115.0(2) C22 C21 H21A 108.5 N2 C21 H21A 108.5 C22 C21 H21B 108.5 N2 C21 H21B 108.5 H21A C21 H21B 107.5 C21 C22 H22A 109.5 C21 C22 H22B 109.5 H22A C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 N2 C23 C24 115.2(2) N2 C23 H23A 108.5 C24 C23 H23A 108.5 N2 C23 H23B 108.5 C24 C23 H23B 108.5 H23A C23 H23B 107.5 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 N2 C25 C26 115.5(2) N2 C25 H25A 108.4 C26 C25 H25A 108.4 N2 C25 H25B 108.4 C26 C25 H25B 108.4 H25A C25 H25B 107.5 C25 C26 H26A 109.5 C25 C26 H26B 109.5 H26A C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C28 C27 N2 114.7(2) C28 C27 H27A 108.6 N2 C27 H27A 108.6 C28 C27 H27B 108.6 N2 C27 H27B 108.6 H27A C27 H27B 107.6 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C11 N1 O12 120.2(2) C11 N1 H1 125(2) O12 N1 H1 114(2) C25 N2 C23 108.3(2) C25 N2 C21 111.85(19) C23 N2 C21 108.7(2) C25 N2 C27 109.0(2) C23 N2 C27 111.0(2) C21 N2 C27 108.1(2) C11 O11 Re1 113.20(16) N1 O12 Re1 109.83(14) C3 Re1 C2 89.93(12) C3 Re1 C1 89.58(12) C2 Re1 C1 88.02(12) C3 Re1 O12 94.96(10) C2 Re1 O12 98.84(10) C1 Re1 O12 171.76(9) C3 Re1 O11 94.10(10) C2 Re1 O11 174.27(8) C1 Re1 O11 96.07(9) O12 Re1 O11 76.78(7) C3 Re1 Br1 177.92(9) C2 Re1 Br1 91.65(8) C1 Re1 Br1 91.82(8) O12 Re1 Br1 83.47(5) O11 Re1 Br1 84.23(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 O1 1.159(3) C1 Re1 1.905(3) C2 O2 1.163(3) C2 Re1 1.892(3) C3 O3 1.157(3) C3 Re1 1.889(3) C11 O11 1.282(3) C11 N1 1.314(3) C11 C12 1.476(4) C12 C17 1.391(3) C12 C13 1.396(3) C13 C14 1.384(4) C13 H13 0.9500 C14 C15 1.389(4) C14 H14 0.9500 C15 C16 1.390(4) C15 H15 0.9500 C16 C17 1.388(4) C16 H16 0.9500 C17 H17 0.9500 C21 C22 1.515(4) C21 N2 1.518(3) C21 H21A 0.9900 C21 H21B 0.9900 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 N2 1.517(4) C23 C24 1.518(4) C23 H23A 0.9900 C23 H23B 0.9900 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 N2 1.510(3) C25 C26 1.523(4) C25 H25A 0.9900 C25 H25B 0.9900 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 C28 1.513(4) C27 N2 1.521(3) C27 H27A 0.9900 C27 H27B 0.9900 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 N1 O12 1.373(3) N1 H1 0.91(4) O11 Re1 2.1292(19) O12 Re1 2.1204(19) Br1 Re1 2.6690(5) 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 N1 H1 Br1 2_556 0.91(4) 2.52(4) 3.420(2) 170(3) yes C23 H23A O12 2_556 0.99 2.41 3.388(3) 170.1 yes C25 H25B O1 2_666 0.99 2.57 3.520(4) 161.5 yes C26 H26A O2 2_656 0.98 2.56 3.520(4) 166.1 yes C27 H27B O3 1_656 0.99 2.40 3.286(3) 148.5 yes C17 H17 O12 2_556 0.95 2.59 3.385(3) 142.1 yes C25 H25A O2 1_666 0.99 2.59 3.111(3) 112.5 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 O11 C11 C12 C17 -156.9(3) N1 C11 C12 C17 23.2(4) O11 C11 C12 C13 20.4(4) N1 C11 C12 C13 -159.5(2) C17 C12 C13 C14 -0.1(4) C11 C12 C13 C14 -177.5(3) C12 C13 C14 C15 -0.1(4) C13 C14 C15 C16 0.0(4) C14 C15 C16 C17 0.2(4) C15 C16 C17 C12 -0.4(4) C13 C12 C17 C16 0.4(4) C11 C12 C17 C16 177.6(3) O11 C11 N1 O12 1.1(4) C12 C11 N1 O12 -179.0(2) C26 C25 N2 C23 -175.3(2) C26 C25 N2 C21 -55.6(3) C26 C25 N2 C27 63.9(3) C24 C23 N2 C25 -63.3(3) C24 C23 N2 C21 175.0(2) C24 C23 N2 C27 56.3(3) C22 C21 N2 C25 -48.1(3) C22 C21 N2 C23 71.4(3) C22 C21 N2 C27 -168.1(2) C28 C27 N2 C25 172.4(2) C28 C27 N2 C23 53.3(3) C28 C27 N2 C21 -65.8(3) N1 C11 O11 Re1 -5.3(3) C12 C11 O11 Re1 174.80(18) C11 N1 O12 Re1 3.7(3)