#------------------------------------------------------------------------------ #$Date: 2016-11-09 04:06:05 +0200 (Wed, 09 Nov 2016) $ #$Revision: 188335 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241941.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_2241941 loop_ _publ_author_name 'Lee, Chi-Heon' 'Moon, Suk-Hee' 'Park, Ki-Min' 'Kang, Youngjin' _publ_section_title ; Crystal structure of fac-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-\k^2^C^1^,N]bis[2-(pyridin-2-yl)phenyl-\k^2^C^1^,N]iridium(III) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1768 _journal_page_last 1770 _journal_paper_doi 10.1107/S2056989016017618 _journal_volume 72 _journal_year 2016 _chemical_formula_iupac '[Ir (C11 H8 N)2 (C18 H14 N)]' _chemical_formula_moiety 'C40 H30 Ir N3' _chemical_formula_sum 'C40 H30 Ir N3' _chemical_formula_weight 744.87 _chemical_name_systematic fac-[2-(4-Methyl-5-phenylpyridin-2-yl)phenyl-\k^2^C^1^,N]bis[2-(pyridin-2-yl)phenyl-\k^2^C^1^,N]iridium(III) _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 106.7150(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.8293(3) _cell_length_b 8.64640(10) _cell_length_c 18.1551(3) _cell_measurement_reflns_used 9925 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 27.53 _cell_measurement_theta_min 2.34 _cell_volume 2981.21(8) _computing_cell_refinement ; SAINT (Bruker, 2013) ; _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_data_reduction ; SAINT (Bruker, 2013) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2010) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 27408 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.548 _diffrn_reflns_theta_min 2.145 _exptl_absorpt_coefficient_mu 4.513 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5207 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2013) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.660 _exptl_crystal_description block _exptl_crystal_F_000 1472 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.170 _refine_diff_density_max 1.770 _refine_diff_density_min -0.710 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 397 _refine_ls_number_reflns 6855 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0260 _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^)+(0.0283P)^2^+4.5659P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.0623 _reflns_number_gt 6080 _reflns_number_total 6855 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5336sup1.cif _cod_data_source_block I _cod_database_code 2241941 _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 0.345 _shelx_estimated_absorpt_t_max 0.514 _shelx_hkl_file ; 0 0 -2 555.69 19.50 0 0 -2 600.53 18.13 0 0 -3 0.18 0.07 0 0 -3 0.47 0.07 0 0 -4 11.43 0.43 0 0 -4 10.52 0.52 0 0 -5 0.22 0.11 0 0 -5 0.30 0.09 0 0 -6 132.44 4.10 0 0 -6 126.47 4.53 0 0 -7 0.59 0.20 0 0 -7 0.33 0.11 0 0 -8 97.17 3.06 0 0 -8 89.88 3.44 0 0 -9 0.08 0.14 0 0 -9 0.03 0.19 0 0 -10 125.08 4.02 0 0 -10 122.71 4.56 0 0 -11 -0.05 0.24 0 0 -11 0.23 0.17 0 0 -12 141.23 4.55 0 0 -12 137.88 5.20 0 0 -13 0.40 0.35 0 0 -13 0.39 0.23 0 0 -14 35.65 1.83 0 0 -14 35.68 1.42 0 0 -15 -0.04 0.42 0 0 -16 4.78 0.74 0 0 -17 -0.27 0.49 0 0 -18 64.50 3.05 0 0 -19 1.94 0.72 0 0 -20 49.80 2.70 0 0 -21 0.27 0.69 0 0 -22 41.58 2.60 0 1 0 0.25 0.08 0 1 0 0.32 0.06 0 1 0 0.26 0.06 0 -1 0 0.39 0.07 0 -1 0 0.36 0.09 0 1 1 276.08 9.29 0 1 1 293.33 12.19 0 1 -1 309.82 9.25 0 1 -1 303.75 9.98 0 1 -1 299.08 10.10 0 -1 1 304.03 12.21 0 -1 -1 288.91 12.17 0 -1 1 301.49 10.11 0 -1 -1 292.51 9.99 0 -1 1 315.78 10.00 0 1 2 173.30 7.34 0 1 -2 181.03 5.58 0 1 -2 179.67 6.02 0 1 2 180.45 5.62 0 -1 2 191.81 6.06 0 -1 -2 177.20 6.04 0 -1 -2 166.47 7.33 0 1 3 29.65 1.43 0 1 3 34.45 1.03 0 1 -3 32.33 1.09 0 1 -3 29.49 1.17 0 -1 -3 31.82 1.19 0 -1 -3 28.37 1.42 0 1 4 355.47 11.17 0 1 -4 360.96 11.07 0 1 -4 352.10 11.97 0 -1 -4 363.81 11.18 0 -1 -4 350.90 11.99 0 1 -5 74.17 2.47 0 1 -5 75.78 2.71 0 1 5 72.84 3.29 0 -1 -5 74.53 2.71 0 -1 -5 77.52 2.37 0 1 -6 190.89 5.97 0 1 -6 185.77 6.49 0 -1 -6 191.79 5.86 0 -1 -6 184.37 6.50 0 1 -7 9.10 0.58 0 1 -7 9.57 0.51 0 -1 -7 9.46 0.60 0 -1 -7 9.23 0.38 0 1 -8 68.12 2.71 0 1 -8 73.82 2.46 0 -1 -8 74.01 2.32 0 -1 -8 71.08 2.76 0 1 -9 71.72 2.83 0 1 -9 75.49 2.55 0 -1 -9 76.89 2.40 0 -1 -9 71.19 2.87 0 1 -10 0.55 0.28 0 1 -10 0.63 0.22 0 -1 -10 0.88 0.17 0 -1 -10 1.02 0.31 0 1 -11 106.45 3.59 0 1 -11 104.39 4.01 0 -1 -11 107.97 3.43 0 -1 -11 107.06 4.06 0 1 -12 25.84 1.18 0 1 -12 29.09 1.45 0 -1 -12 26.04 1.01 0 -1 -12 28.21 1.47 0 1 -13 36.86 1.50 0 1 -13 35.72 1.77 0 -1 -13 32.43 1.76 0 -1 -13 37.02 1.31 0 1 -14 115.47 3.88 0 1 -14 112.27 4.40 0 -1 -14 110.23 4.46 0 1 -15 1.19 0.51 0 1 -15 0.76 0.37 0 -1 -15 1.46 0.52 0 1 -16 62.97 2.90 0 1 -16 67.33 2.46 0 -1 -16 62.37 2.96 0 1 -17 6.09 0.83 0 -1 -17 6.25 0.88 0 1 -18 6.80 0.92 0 -1 -18 6.77 0.95 0 1 -19 11.45 1.21 0 -1 -19 15.19 1.39 0 1 -20 1.63 0.69 0 -1 -20 1.11 0.75 0 1 -21 19.20 1.63 0 -1 -21 19.88 1.73 0 1 -22 1.75 0.82 0 -1 -22 1.88 0.89 0 2 0 77.05 2.53 0 2 0 78.77 2.80 0 2 0 79.57 3.40 0 -2 0 81.49 2.77 0 -2 0 78.12 2.80 0 -2 0 74.79 3.37 0 2 -1 76.72 2.76 0 2 -1 78.88 2.52 0 2 1 73.13 3.32 0 2 1 78.07 2.48 0 2 -1 84.80 3.38 0 -2 -1 74.73 2.72 0 -2 1 80.47 3.36 0 -2 1 74.02 2.75 0 -2 -1 70.30 3.30 0 -2 1 80.93 2.72 0 -2 -1 74.62 2.75 0 2 2 248.88 7.43 0 2 2 238.91 9.86 0 2 -2 244.69 8.19 0 2 -2 230.28 8.06 0 -2 2 240.67 8.19 0 -2 2 251.76 8.10 0 -2 -2 230.01 8.09 0 -2 2 240.37 9.90 0 -2 -2 225.61 9.83 0 2 3 352.25 10.66 0 2 -3 342.55 11.57 0 2 -3 347.81 11.73 0 2 -3 355.65 10.75 0 -2 3 361.67 11.63 0 -2 -3 326.38 14.10 0 -2 -3 326.23 11.59 0 -2 3 344.00 11.73 0 2 4 32.81 1.60 0 2 -4 31.88 1.32 0 2 -4 33.38 1.22 0 2 4 32.37 1.06 0 2 -4 32.22 1.29 0 -2 4 32.71 1.35 0 -2 -4 32.58 1.33 0 2 5 351.44 10.66 0 2 5 337.56 14.13 0 2 -5 349.05 11.61 0 2 -5 347.32 10.75 0 -2 -5 342.92 11.63 0 -2 -5 330.65 14.13 0 2 -6 12.97 0.63 0 2 -6 11.51 0.67 0 -2 -6 11.94 0.71 0 2 -7 180.64 6.50 0 2 -7 193.27 6.03 0 2 7 189.15 7.95 0 -2 -7 184.34 6.55 0 2 -8 16.24 0.81 0 2 -8 16.48 0.88 0 -2 -8 15.05 0.90 0 2 9 60.98 2.91 0 2 -9 56.15 2.15 0 2 -9 58.58 2.37 0 -2 -9 60.40 2.42 0 2 10 72.67 3.48 0 2 -10 72.42 2.60 0 2 -10 69.38 2.83 0 -2 -10 74.55 2.92 0 2 11 0.69 0.38 0 2 -11 0.73 0.33 0 2 -11 0.12 0.28 0 -2 -11 1.46 0.40 0 2 -12 2.45 0.46 0 2 12 2.17 0.55 0 2 -12 2.04 0.38 0 -2 -12 2.64 0.50 0 2 -13 72.73 2.64 0 2 -13 69.50 2.94 0 2 13 69.88 3.58 0 -2 -13 70.66 3.04 0 2 -14 0.80 0.42 0 2 14 0.20 0.41 0 2 -14 -0.02 0.30 0 -2 -14 0.67 0.45 0 2 -15 90.22 3.32 0 2 -15 88.65 3.71 0 2 15 91.86 4.54 0 -2 -15 92.21 3.82 0 2 16 2.51 0.69 0 2 -16 3.79 0.69 0 2 -16 2.01 0.47 0 -2 -16 2.76 0.67 0 2 -17 64.88 2.56 0 2 -17 59.24 2.89 0 -2 -17 67.91 3.12 0 2 -18 3.48 0.72 0 -2 -18 2.49 0.74 0 2 -19 23.45 1.69 0 -2 -19 25.73 1.87 0 2 -20 0.93 0.65 0 -2 -20 1.78 0.77 0 2 -21 1.05 0.78 0 -2 -21 0.49 0.78 0 2 -22 1.22 0.81 0 -2 -22 2.45 0.90 0 3 0 0.25 0.13 0 3 0 0.05 0.20 0 -3 0 0.24 0.17 0 -3 0 0.05 0.13 0 -3 0 0.00 0.16 0 3 1 222.65 6.86 0 3 -1 210.90 7.55 0 3 -1 229.50 9.18 0 3 1 218.52 9.12 0 -3 -1 212.90 7.47 0 -3 1 225.14 7.47 0 -3 -1 213.59 9.09 0 -3 1 209.98 7.55 0 -3 1 221.23 9.14 0 -3 -1 215.51 7.55 0 3 2 34.97 1.20 0 3 -2 36.01 1.30 0 3 -2 33.49 1.41 0 3 2 30.82 1.67 0 3 -2 35.66 1.76 0 -3 -2 30.80 1.38 0 -3 -2 33.35 1.67 0 -3 2 35.66 1.39 0 -3 2 32.17 1.40 0 -3 2 35.14 1.74 0 -3 -2 33.70 1.41 0 3 -3 233.75 7.30 0 3 -3 238.12 7.99 0 3 3 242.19 7.18 0 3 3 228.76 9.59 0 3 -3 220.05 7.83 0 -3 3 230.73 7.87 0 -3 3 221.01 9.64 0 -3 -3 226.14 9.57 0 -3 3 222.09 7.96 0 -3 -3 232.65 7.89 0 3 -4 107.69 3.89 0 3 -4 108.98 3.57 0 3 4 110.61 3.40 0 3 -4 107.49 3.80 0 -3 4 108.62 3.85 0 -3 -4 107.82 4.66 0 -3 4 100.15 4.70 0 -3 4 108.31 3.89 0 -3 -4 99.30 3.82 0 3 -5 17.12 0.84 0 3 -5 17.01 0.91 0 3 -5 16.73 0.87 0 3 5 17.70 0.65 0 3 5 18.45 1.09 0 -3 -5 18.44 1.08 0 -3 5 16.15 0.92 0 -3 -5 18.16 0.93 0 3 6 52.20 2.50 0 3 -6 49.16 2.01 0 3 6 52.38 1.65 0 3 -6 51.97 2.08 0 3 -6 51.00 1.90 0 -3 6 52.24 2.10 0 -3 -6 48.93 2.06 0 -3 -6 49.95 2.49 0 3 -7 12.42 0.72 0 3 -7 12.43 0.74 0 3 7 10.13 0.86 0 3 7 12.64 0.45 0 3 -7 13.40 0.77 0 -3 7 12.37 0.82 0 -3 -7 11.88 0.80 0 3 -8 12.73 0.75 0 3 8 13.68 1.00 0 3 -8 13.43 0.82 0 -3 8 13.28 0.93 0 -3 -8 11.97 0.83 0 3 9 160.25 6.92 0 3 -9 163.56 5.69 0 3 -9 144.74 5.67 0 3 -9 164.87 5.27 0 -3 -9 154.13 5.72 0 3 -10 10.36 0.80 0 3 -10 10.20 0.75 0 3 10 11.15 0.95 0 3 -10 10.79 0.77 0 -3 -10 11.09 0.84 0 3 -11 137.79 4.74 0 3 11 137.19 6.24 0 3 -11 143.44 5.15 0 -3 -11 135.51 5.19 0 3 -12 2.27 0.46 0 3 -12 1.57 0.39 0 3 12 1.75 0.51 0 -3 -12 2.08 0.54 0 3 -13 45.20 1.98 0 3 13 47.79 2.66 0 3 -13 47.57 2.18 0 -3 -13 49.49 2.31 0 3 -14 12.06 0.90 0 3 14 11.96 1.16 0 3 -14 12.25 1.02 0 -3 -14 11.78 1.07 0 3 15 11.00 1.18 0 3 -15 12.39 1.05 0 3 -15 8.58 0.82 0 -3 -15 10.90 1.08 0 3 -16 17.68 1.14 0 3 -16 17.77 1.30 0 -3 -16 15.41 1.31 0 3 -17 7.17 0.89 0 3 -17 6.09 0.75 0 -3 -17 6.32 0.93 0 3 -18 5.54 0.90 0 3 -18 4.66 0.73 0 -3 -18 6.35 0.98 0 3 -19 42.73 2.39 0 -3 -19 43.30 2.51 0 3 -20 0.29 0.68 0 -3 -20 1.15 0.76 0 3 -21 41.62 2.51 0 -3 -21 46.01 2.77 0 4 0 223.26 9.59 0 4 0 223.58 7.19 0 -4 0 230.23 7.85 0 -4 0 229.83 7.94 0 -4 0 223.87 9.55 0 4 -1 20.86 1.28 0 4 1 19.04 1.23 0 4 1 19.47 0.85 0 4 -1 19.95 0.90 0 -4 1 22.29 1.02 0 -4 -1 18.57 0.99 0 -4 1 19.91 1.23 0 -4 -1 18.21 0.99 0 -4 -1 19.56 1.20 0 -4 1 19.56 1.01 0 4 2 141.74 4.47 0 4 -2 141.93 6.11 0 4 -2 134.48 4.55 0 4 2 141.09 6.05 0 -4 2 130.86 6.05 0 -4 2 137.29 4.92 0 -4 -2 140.84 4.96 0 -4 -2 136.94 5.00 0 -4 -2 143.30 6.02 0 -4 2 135.26 5.01 0 4 3 13.08 0.99 0 4 3 14.18 0.66 0 4 -3 15.45 0.79 0 -4 -3 15.16 0.86 0 -4 -3 13.48 0.81 0 -4 3 14.07 0.84 0 -4 -3 14.10 0.97 0 -4 3 16.78 0.86 0 -4 3 15.44 1.06 0 4 -4 1.48 0.32 0 4 4 0.93 0.18 0 4 4 1.17 0.35 0 4 -4 0.99 0.29 0 -4 -4 1.40 0.30 0 -4 4 1.48 0.30 0 -4 -4 1.70 0.31 0 -4 -4 1.11 0.32 0 -4 4 1.28 0.30 0 -4 4 1.89 0.41 0 4 -5 83.54 2.89 0 4 -5 77.64 3.03 0 4 -5 83.76 3.17 0 4 5 87.69 2.67 0 4 5 80.85 3.78 0 -4 -5 75.58 3.07 0 -4 5 79.35 3.09 0 4 6 7.71 0.77 0 4 -6 9.19 0.71 0 4 -6 9.92 0.70 0 4 6 9.45 0.45 0 4 -6 9.45 0.66 0 -4 -6 8.45 0.70 0 -4 6 9.88 0.72 0 4 -7 21.56 1.12 0 4 -7 23.50 1.23 0 4 7 22.55 1.44 0 4 -7 23.12 1.19 0 4 7 24.12 0.85 0 -4 7 22.80 1.26 0 -4 -7 23.84 1.25 0 4 8 70.77 3.41 0 4 8 70.28 2.23 0 4 -8 71.10 2.85 0 4 -8 69.82 2.61 0 4 -8 70.89 2.77 0 -4 8 68.05 2.87 0 -4 -8 66.11 2.80 0 4 -9 2.61 0.45 0 4 9 5.01 0.68 0 4 -9 2.53 0.46 0 -4 -9 3.46 0.52 0 -4 9 3.34 0.57 0 4 -10 157.86 5.38 0 4 -10 157.20 5.76 0 4 10 159.82 7.07 0 -4 10 160.66 5.93 0 -4 -10 153.45 5.85 0 4 11 0.64 0.43 0 4 -11 1.10 0.43 0 4 -11 1.43 0.41 0 -4 -11 1.16 0.44 0 -4 11 1.01 0.51 0 4 12 84.58 4.13 0 4 -12 84.41 3.36 0 4 -12 80.06 3.11 0 -4 12 80.92 3.51 0 -4 -12 82.02 3.44 0 4 -13 5.80 0.66 0 4 13 5.70 0.84 0 4 -13 5.74 0.70 0 -4 -13 5.93 0.77 0 -4 13 5.48 0.81 0 4 14 31.46 2.03 0 4 -14 26.20 1.56 0 4 -14 28.36 1.49 0 -4 -14 26.82 1.71 0 -4 14 28.00 1.77 0 4 15 9.88 1.18 0 4 -15 10.27 0.88 0 4 -15 10.17 0.97 0 -4 15 8.95 1.09 0 -4 -15 10.58 1.12 0 4 -16 0.07 0.47 0 4 -16 0.90 0.59 0 -4 16 1.11 0.71 0 -4 -16 0.40 0.59 0 4 -17 15.45 1.34 0 4 -17 18.49 1.28 0 -4 -17 18.88 1.54 0 -4 17 15.72 1.54 0 4 -18 27.35 1.77 0 4 -18 24.73 1.54 0 -4 18 20.51 1.86 0 -4 -18 27.77 1.91 0 4 -19 5.38 0.82 0 4 -19 6.28 0.96 0 -4 19 7.27 1.18 0 -4 -19 7.83 1.19 0 4 -20 43.93 2.44 0 -4 -20 43.81 2.63 0 -4 20 34.15 2.53 0 4 -21 0.72 0.77 0 -4 21 -0.27 0.80 0 -4 -21 0.42 0.83 0 5 0 0.21 0.25 0 5 0 1.59 0.47 0 -5 0 0.08 0.31 0 -5 0 1.34 0.36 0 5 1 26.54 1.12 0 5 1 23.69 1.57 0 5 -1 27.00 1.16 0 5 -1 22.36 1.57 0 -5 1 27.79 1.31 0 -5 1 26.49 1.32 0 -5 -1 25.64 1.30 0 -5 -1 25.83 1.31 0 5 -2 75.19 2.68 0 5 2 73.89 2.59 0 5 -2 81.99 3.69 0 5 2 73.36 3.61 0 -5 -2 68.16 2.90 0 -5 2 73.98 2.98 0 -5 2 77.81 2.93 0 -5 -2 72.11 2.95 0 5 3 0.28 0.21 0 5 -3 0.49 0.27 0 5 3 1.72 0.48 0 -5 -3 1.03 0.33 0 -5 3 0.20 0.28 0 -5 3 1.29 0.36 0 -5 -3 0.71 0.30 0 5 -4 99.61 3.44 0 5 4 96.60 3.24 0 5 4 97.32 4.53 0 -5 -4 98.77 3.75 0 -5 4 97.44 3.68 0 -5 4 98.20 3.76 0 -5 -4 92.81 3.67 0 5 -5 61.51 2.38 0 5 5 64.33 2.17 0 5 5 63.94 3.17 0 -5 -5 60.03 2.55 0 -5 5 60.97 2.56 0 -5 -5 61.81 2.59 0 -5 5 65.85 2.64 0 5 -6 202.51 6.83 0 5 -6 203.49 7.30 0 5 6 218.71 6.57 0 5 6 208.22 9.00 0 -5 -6 195.71 7.35 0 -5 6 208.16 7.39 0 -5 -6 211.89 7.45 0 5 7 4.26 0.67 0 5 7 4.24 0.35 0 5 -7 3.99 0.50 0 5 -7 4.06 0.53 0 -5 7 4.14 0.55 0 -5 -7 4.17 0.55 0 5 -8 66.35 2.73 0 5 8 71.83 3.44 0 5 -8 64.00 2.58 0 -5 -8 63.46 2.76 0 -5 8 67.43 2.82 0 5 -9 2.74 0.48 0 5 -9 2.59 0.50 0 5 9 2.08 0.57 0 -5 9 2.27 0.55 0 -5 -9 2.37 0.49 0 5 10 6.44 0.84 0 5 -10 4.13 0.60 0 5 -10 5.14 0.66 0 -5 10 4.55 0.68 0 -5 -10 6.19 0.74 0 5 -11 4.12 0.60 0 5 11 4.62 0.76 0 5 -11 3.64 0.60 0 -5 11 3.55 0.70 0 -5 -11 3.55 0.66 0 5 12 20.81 1.58 0 5 -12 21.20 1.27 0 5 -12 19.72 1.26 0 -5 12 18.57 1.42 0 -5 -12 18.99 1.36 0 5 -13 4.80 0.70 0 5 -13 3.89 0.67 0 5 13 4.88 0.85 0 -5 -13 4.00 0.70 0 -5 13 3.18 0.76 0 5 14 48.67 2.84 0 5 -14 49.83 2.31 0 5 -14 44.57 2.14 0 -5 -14 45.65 2.40 0 -5 14 43.40 2.41 0 5 -15 2.26 0.58 0 5 -15 1.75 0.64 0 -5 15 2.29 0.78 0 -5 -15 2.20 0.72 0 5 -16 75.10 3.25 0 5 -16 71.76 3.02 0 -5 16 67.33 3.40 0 -5 -16 69.15 3.35 0 5 -17 2.23 0.69 0 5 -17 4.12 0.82 0 -5 -17 4.50 0.95 0 -5 17 2.51 0.86 0 5 -18 27.95 1.74 0 5 -18 27.93 1.83 0 -5 18 26.33 2.02 0 -5 -18 27.74 2.00 0 5 -19 3.12 0.77 0 5 -19 3.03 0.85 0 -5 -19 2.67 0.88 0 -5 19 3.48 1.02 0 5 -20 1.30 0.72 0 5 -20 1.85 0.83 0 -5 -20 3.32 1.01 0 -5 20 1.54 0.95 0 6 0 82.94 4.07 0 6 0 79.34 2.93 0 -6 0 84.51 3.35 0 -6 0 81.55 3.28 0 6 -1 20.26 1.45 0 6 1 14.07 1.28 0 6 1 14.23 0.87 0 6 -1 15.59 0.93 0 -6 -1 16.71 1.07 0 -6 1 17.05 1.11 0 -6 1 15.50 1.04 0 -6 -1 15.80 1.06 0 6 2 49.51 1.87 0 6 -2 46.87 2.67 0 6 2 48.94 2.67 0 6 -2 45.17 1.92 0 -6 2 48.05 2.19 0 -6 -2 47.58 2.17 0 -6 2 45.65 2.11 0 -6 -2 52.26 2.19 0 6 -3 28.34 1.36 0 6 3 31.13 1.28 0 6 3 28.07 1.88 0 -6 -3 28.86 1.49 0 -6 3 30.68 1.55 0 -6 -3 27.11 1.50 0 -6 3 30.53 1.53 0 6 4 10.16 0.64 0 6 4 9.74 1.03 0 6 -4 8.34 0.72 0 -6 -4 8.92 0.78 0 -6 4 8.42 0.78 0 -6 -4 9.26 0.79 0 -6 4 9.81 0.86 0 6 -5 95.54 3.47 0 6 5 95.59 3.23 0 6 5 97.14 4.61 0 -6 5 97.14 3.74 0 -6 5 99.94 3.84 0 -6 -5 88.35 3.71 0 -6 -5 93.01 3.77 0 6 6 2.02 0.59 0 6 6 2.76 0.35 0 6 -6 3.61 0.56 0 -6 -6 3.23 0.54 0 -6 -6 2.13 0.50 0 -6 6 4.07 0.60 0 6 7 55.92 2.97 0 -6 7 50.47 2.38 0 -6 -7 52.19 2.38 0 -6 -7 54.37 2.40 0 6 8 36.43 2.28 0 6 -8 38.53 1.80 0 -6 8 40.51 1.96 0 -6 -8 35.63 1.88 0 -6 -8 37.01 1.85 0 6 -9 14.76 1.05 0 6 9 17.27 1.41 0 6 -9 12.86 1.05 0 -6 -9 14.04 1.12 0 -6 -9 17.54 1.14 0 -6 9 17.03 1.22 0 6 -10 29.27 1.57 0 6 10 32.83 2.10 0 6 -10 29.21 1.59 0 -6 10 31.46 1.73 0 -6 -10 29.59 1.67 0 -6 -10 28.05 1.61 0 6 -11 0.06 0.42 0 6 11 0.46 0.55 0 6 -11 0.95 0.46 0 -6 11 -0.01 0.46 0 -6 -11 0.71 0.51 0 6 -12 34.93 1.84 0 6 -12 37.39 1.95 0 6 12 41.15 2.50 0 -6 12 35.43 2.04 0 -6 -12 34.56 2.01 0 6 -13 34.86 1.89 0 6 -13 39.75 2.01 0 -6 13 34.00 2.08 0 -6 -13 37.09 2.07 0 6 -14 15.56 1.23 0 6 -14 18.08 1.35 0 -6 -14 19.04 1.46 0 -6 14 15.70 1.44 0 6 -15 49.02 2.48 0 6 -15 49.08 2.38 0 -6 -15 50.25 2.61 0 -6 15 45.02 2.60 0 6 -16 0.49 0.59 0 6 -16 0.03 0.53 0 -6 -16 0.55 0.64 0 -6 16 0.41 0.72 0 6 -17 35.67 2.07 0 6 -17 34.92 2.00 0 -6 -17 34.75 2.20 0 -6 17 31.47 2.17 0 6 -18 4.40 0.94 0 6 -18 4.33 0.88 0 -6 18 4.13 1.06 0 -6 -18 4.73 1.05 0 6 -19 4.99 0.96 0 6 -19 5.70 1.04 0 -6 -19 5.86 1.14 0 -6 19 5.98 1.19 0 7 0 -0.18 0.29 0 7 0 -0.18 0.48 0 -7 0 -0.44 0.36 0 -7 0 0.19 0.45 0 7 1 60.50 2.36 0 7 -1 59.59 2.40 0 7 1 64.90 3.40 0 7 -1 62.72 3.38 0 -7 1 61.82 2.72 0 -7 -1 60.69 2.70 0 -7 1 59.79 2.74 0 -7 -1 62.52 2.75 0 7 -2 1.34 0.65 0 7 2 1.55 0.63 0 7 -2 1.44 0.42 0 7 2 1.52 0.39 0 -7 2 1.41 0.55 0 -7 2 1.55 0.48 0 -7 -2 0.92 0.49 0 -7 -2 1.36 0.51 0 7 -3 40.15 1.79 0 7 3 39.13 1.67 0 7 3 47.27 2.59 0 -7 3 40.73 2.04 0 -7 -3 41.14 2.06 0 -7 3 37.43 1.96 0 -7 -3 40.35 1.98 0 7 -4 11.28 0.92 0 7 4 10.37 1.19 0 7 4 10.88 0.75 0 -7 4 11.03 1.01 0 -7 -4 11.48 1.00 0 -7 -4 10.41 0.94 0 7 -5 12.53 1.02 0 7 5 19.12 1.52 0 7 5 16.67 0.91 0 -7 5 15.88 1.18 0 -7 -5 18.58 1.23 0 -7 -5 15.37 1.20 0 7 6 0.68 0.58 0 7 -6 0.75 0.43 0 -7 -6 0.02 0.42 0 -7 6 0.71 0.45 0 -7 -6 0.71 0.44 0 7 7 43.51 2.82 0 7 -7 50.67 2.22 0 -7 -7 50.90 2.36 0 -7 -7 49.38 2.38 0 -7 7 53.04 2.39 0 7 -8 6.91 0.78 0 7 8 7.00 1.04 0 -7 8 6.75 0.85 0 -7 -8 7.33 0.87 0 -7 -8 7.73 0.82 0 7 -9 96.92 3.69 0 7 9 98.07 4.85 0 -7 -9 88.11 3.87 0 -7 9 95.94 3.95 0 -7 -9 92.93 3.90 0 7 -10 0.69 0.50 0 7 10 -0.34 0.61 0 -7 -10 0.15 0.48 0 -7 10 0.81 0.53 0 -7 -10 0.31 0.43 0 7 -11 89.68 3.71 0 -7 -11 91.57 3.97 0 -7 -11 102.39 4.02 0 -7 11 93.24 4.03 0 7 -12 0.05 0.51 0 7 -12 -0.66 0.48 0 -7 -12 0.59 0.60 0 -7 12 -0.41 0.55 0 -7 -12 0.04 0.47 0 7 -13 23.06 1.56 0 7 -13 21.25 1.52 0 -7 -13 23.51 1.51 0 -7 -13 24.38 1.68 0 -7 13 22.63 1.67 0 7 -14 3.01 0.76 0 7 -14 2.57 0.74 0 -7 -14 4.91 0.91 0 -7 14 2.87 0.85 0 -7 -14 2.98 0.69 0 7 -15 0.05 0.59 0 7 -15 0.03 0.56 0 -7 -15 0.73 0.56 0 -7 -15 0.56 0.65 0 -7 15 -0.61 0.62 0 7 -16 0.16 0.62 0 7 -16 0.45 0.60 0 -7 -16 0.87 0.73 0 -7 -16 0.07 0.56 0 -7 16 0.27 0.74 0 7 -17 5.62 0.98 0 7 -17 4.63 0.96 0 -7 -17 4.41 0.82 0 -7 -17 5.85 1.09 0 -7 17 4.54 1.06 0 8 0 30.79 1.47 0 8 0 28.77 2.17 0 -8 0 29.03 1.77 0 -8 0 30.09 1.75 0 8 1 5.32 0.62 0 8 -1 5.75 0.67 0 8 -1 7.55 1.15 0 8 1 5.63 1.01 0 -8 1 6.30 0.85 0 -8 -1 5.45 0.80 0 -8 1 5.43 0.83 0 -8 -1 5.47 0.84 0 8 -2 15.44 1.62 0 8 2 18.25 1.67 0 8 2 18.54 1.07 0 8 -2 17.48 1.11 0 -8 -2 17.01 1.29 0 -8 -2 17.91 1.31 0 -8 2 16.76 1.33 0 8 -3 52.56 2.28 0 8 3 47.98 3.08 0 8 3 54.72 2.16 0 -8 3 57.60 2.61 0 -8 -3 54.28 2.51 0 -8 -3 53.87 2.62 0 8 4 5.99 1.07 0 8 4 4.19 0.57 0 8 -4 3.48 0.62 0 -8 4 4.14 0.77 0 -8 -4 4.91 0.78 0 -8 -4 6.36 0.87 0 8 5 52.41 3.09 0 8 -5 50.70 2.26 0 -8 -5 47.92 2.40 0 -8 5 51.29 2.45 0 -8 -5 47.25 2.47 0 8 -6 4.07 0.69 0 8 6 2.82 0.88 0 -8 6 5.12 0.79 0 -8 -6 4.40 0.73 0 -8 -6 2.97 0.69 0 8 -7 36.19 1.96 0 8 7 42.59 2.70 0 -8 -7 39.23 2.09 0 -8 -7 40.74 2.18 0 -8 7 40.19 2.13 0 8 -8 29.63 1.70 0 -8 -8 29.33 1.78 0 -8 8 29.56 1.77 0 -8 -8 25.98 1.72 0 8 -9 9.98 1.04 0 -8 -9 13.37 1.22 0 -8 -9 13.40 1.16 0 -8 9 12.22 1.18 0 8 -10 19.97 1.42 0 -8 -10 18.98 1.45 0 -8 -10 21.33 1.48 0 -8 10 17.89 1.41 0 8 -11 0.44 0.62 0 -8 11 1.40 0.70 0 -8 -11 1.30 0.62 0 -8 -11 1.11 0.60 0 8 -12 7.06 0.96 0 -8 -12 9.29 1.02 0 -8 -12 7.96 1.04 0 -8 12 7.70 1.07 0 8 -13 8.36 1.09 0 -8 -13 6.07 0.87 0 -8 13 5.89 1.03 0 -8 -13 6.43 1.03 0 8 -14 0.09 0.64 0 -8 -14 1.19 0.63 0 -8 -14 1.44 0.74 0 -8 14 1.79 0.82 0 8 -15 15.09 1.39 0 -8 -15 17.11 1.41 0 -8 15 16.14 1.57 0 -8 -15 17.12 1.55 0 9 0 0.55 0.70 0 9 0 0.25 0.42 0 -9 0 1.20 0.72 0 9 -1 4.08 0.64 0 9 -1 4.50 1.08 0 9 1 5.10 1.12 0 9 1 4.23 0.65 0 -9 1 4.81 0.89 0 -9 -1 4.24 0.89 0 9 -2 23.07 1.44 0 9 2 23.44 1.39 0 -9 2 26.67 1.74 0 -9 -2 27.98 1.77 0 -9 -2 26.05 1.67 0 9 -3 2.45 0.59 0 9 3 1.69 0.52 0 -9 3 1.77 0.75 0 -9 -3 2.77 0.75 0 -9 -3 1.62 0.64 0 9 -4 71.89 3.06 0 -9 -4 77.46 3.51 0 -9 -4 77.17 3.38 0 -9 4 75.63 3.43 0 9 -5 0.28 0.52 0 -9 -5 0.22 0.55 0 -9 -5 0.93 0.64 0 -9 5 0.67 0.68 0 9 -6 70.14 3.08 0 -9 6 73.54 3.33 0 -9 -6 69.87 3.38 0 -9 -6 79.09 3.34 0 9 -7 0.12 0.53 0 -9 7 1.11 0.69 0 -9 -7 0.08 0.54 0 -9 -7 -0.76 0.51 0 9 -8 16.28 1.37 0 -9 -8 19.74 1.50 0 -9 8 17.52 1.49 0 -9 -8 18.05 1.48 0 9 -9 0.26 0.63 0 -9 9 1.22 0.73 0 -9 -9 0.67 0.59 0 -9 -9 0.37 0.65 0 9 -10 -0.35 0.61 0 -9 10 0.39 0.66 0 -9 -10 0.02 0.64 0 -9 -10 0.82 0.66 0 9 -11 2.13 0.78 0 -9 11 3.08 0.87 0 -9 -11 1.94 0.78 0 -9 -11 1.90 0.70 0 9 -12 11.71 1.24 0 -9 -12 13.52 1.35 0 -9 12 11.84 1.34 0 -9 -12 10.36 1.21 0 9 -13 0.36 0.64 0 -9 13 1.18 0.81 0 -9 -13 -0.11 0.69 0 -9 -13 0.41 0.61 0 10 0 31.70 1.77 0 -10 0 37.27 2.17 0 10 1 0.50 0.54 0 10 -1 0.22 0.50 0 -10 1 0.06 0.75 0 -10 -1 -0.24 0.66 0 10 2 27.27 1.57 0 10 -2 25.95 1.64 0 -10 2 31.32 2.01 0 -10 -2 32.29 1.98 0 10 -3 5.70 0.87 0 -10 3 4.76 1.00 0 -10 -3 4.89 0.99 0 10 -4 6.58 0.96 0 -10 4 8.85 1.20 0 -10 -4 9.87 1.16 0 10 -5 11.81 1.16 0 -10 -5 15.15 1.35 0 -10 5 14.17 1.43 0 10 -6 3.03 0.75 0 -10 -6 4.38 0.94 0 -10 -6 2.92 0.87 0 -10 6 5.18 1.03 0 10 -7 3.77 0.85 0 -10 -7 4.32 0.89 0 -10 -7 3.54 0.89 0 -10 7 4.50 0.97 0 10 -8 12.00 1.22 0 -10 -8 12.23 1.37 0 -10 -8 15.77 1.42 0 -10 8 13.42 1.37 0 10 -9 -0.12 0.65 0 -10 9 -0.71 0.68 0 -10 -9 0.52 0.68 0 -10 -9 -0.52 0.69 0 10 -10 26.53 1.83 0 -10 -10 29.53 1.95 0 -10 10 26.41 2.02 0 -10 -10 26.71 1.97 0 11 0 0.27 0.59 0 11 -1 28.21 1.73 0 11 -2 3.46 0.79 0 11 -3 16.82 1.40 0 11 -4 3.12 0.84 1 0 -22 1.41 0.85 1 0 -21 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51.88 1.87 1 -1 -10 51.64 1.73 1 -1 -10 49.96 2.12 1 1 -9 9.84 0.67 1 1 -9 10.56 0.58 1 -1 -9 9.62 0.67 1 -1 -9 10.86 0.47 1 1 -8 24.86 1.15 1 1 -8 24.61 1.00 1 -1 -8 25.17 0.89 1 -1 -8 24.41 1.15 1 1 -7 157.54 5.05 -1 1 7 151.87 6.69 1 1 -7 157.44 5.51 1 -1 -7 161.91 4.93 1 -1 -7 158.36 5.52 1 1 -6 3.96 0.36 1 1 -6 4.12 0.32 1 -1 -6 4.27 0.23 1 -1 -6 4.25 0.36 -1 1 5 168.96 7.33 1 1 -5 179.08 5.55 1 -1 -5 176.51 5.46 1 -1 -5 176.67 6.01 -1 1 4 30.60 0.98 -1 1 4 28.67 1.40 1 1 -4 28.90 1.05 1 -1 -4 28.02 1.13 1 -1 -4 29.66 0.97 1 1 -3 66.04 2.38 1 1 -3 68.06 2.38 1 1 -3 67.86 2.20 -1 1 3 62.24 2.89 -1 1 3 69.51 2.15 -1 -1 3 68.62 2.42 1 -1 -3 69.75 2.16 1 -1 -3 67.30 2.37 1 1 -2 352.68 10.86 -1 1 2 381.11 10.89 -1 1 2 336.99 14.29 1 1 -2 340.83 11.72 1 -1 -2 318.79 14.27 -1 -1 2 353.72 11.87 1 -1 -2 356.18 11.73 -1 -1 2 367.03 11.76 1 1 -1 20.15 0.73 -1 1 1 22.38 0.73 -1 1 1 20.88 0.79 1 1 -1 20.56 0.96 -1 1 1 21.68 0.98 -1 -1 1 21.14 0.80 1 -1 -1 21.39 0.79 -1 -1 1 19.94 0.79 -1 -1 1 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32.41 1.57 -2 4 9 33.50 1.17 2 4 -9 31.58 1.46 2 -4 -9 33.09 1.59 -2 -4 9 33.52 1.68 2 4 -8 22.53 1.22 2 4 -8 23.78 1.15 -2 4 8 23.34 0.88 -2 4 8 22.55 1.47 -2 -4 8 23.22 1.31 2 -4 -8 21.88 1.19 -2 4 7 34.83 1.96 2 4 -7 34.36 1.59 2 4 -7 36.37 1.61 2 4 -7 33.78 1.48 -2 4 7 35.11 1.26 2 -4 -7 36.45 1.55 -2 -4 7 34.34 1.65 2 -4 -7 33.92 1.56 2 4 -6 31.09 1.38 -2 4 6 34.50 1.85 2 4 -6 32.25 1.50 -2 4 6 33.67 1.20 2 4 -6 28.80 1.44 2 -4 -6 35.95 1.49 -2 -4 6 30.66 1.48 2 -4 -6 35.84 1.50 -2 -4 6 29.77 1.50 -2 -4 6 31.32 1.81 -2 4 5 2.62 0.27 2 4 -5 2.89 0.37 -2 4 5 2.96 0.49 2 4 -5 2.79 0.39 2 -4 -5 2.25 0.35 -2 -4 5 3.18 0.44 -2 -4 5 2.83 0.38 2 -4 -5 2.73 0.36 -2 -4 5 3.40 0.52 2 4 -4 203.57 6.59 2 4 -4 201.73 7.19 -2 4 4 206.06 6.46 -2 4 4 203.86 8.71 -2 -4 4 204.05 8.67 2 -4 -4 208.71 7.17 -2 -4 4 203.69 7.13 2 -4 -4 197.29 7.05 -2 -4 4 201.28 7.20 -2 4 3 2.99 0.29 2 4 -3 2.79 0.33 -2 4 3 3.07 0.48 2 4 -3 2.23 0.34 2 -4 -3 3.20 0.36 2 -4 -3 3.19 0.47 -2 -4 3 2.34 0.35 2 -4 -3 3.20 0.38 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4 3 51.49 1.71 -2 4 -3 46.66 1.84 -2 -4 -3 46.73 2.01 -2 -4 -3 48.49 2.37 2 -4 3 51.38 1.97 2 4 4 9.47 0.82 -2 4 -4 11.63 0.71 2 4 4 10.71 0.51 -2 4 -4 10.69 0.66 2 -4 4 11.89 0.71 -2 -4 -4 9.85 0.72 -2 -4 -4 9.32 0.78 -2 4 -5 24.14 1.14 -2 4 -5 22.08 1.11 2 4 5 26.80 1.47 2 4 5 24.55 0.89 -2 -4 -5 22.99 1.21 2 -4 5 23.78 1.19 -2 4 -6 65.43 2.39 2 4 6 63.54 2.05 -2 4 -6 65.73 2.48 2 4 6 59.53 3.03 -2 -4 -6 59.84 2.57 2 -4 6 63.86 2.55 2 4 7 6.60 0.70 -2 4 -7 5.57 0.58 -2 4 -7 5.41 0.51 -2 4 -7 5.33 0.56 -2 -4 -7 5.87 0.62 2 -4 7 5.84 0.61 -2 4 -8 153.31 5.21 -2 4 -8 158.76 5.71 -2 4 -8 157.71 5.53 2 4 8 148.90 6.76 -2 -4 -8 147.12 5.63 2 -4 8 153.35 5.64 -2 4 -9 0.81 0.35 2 4 9 0.45 0.38 -2 4 -9 0.86 0.38 -2 -4 -9 1.02 0.42 2 -4 9 0.62 0.42 -2 4 -10 115.37 4.34 -2 4 -10 111.32 4.06 2 4 10 121.24 5.37 -2 -4 -10 110.12 4.46 2 -4 10 115.31 4.50 2 4 11 18.94 1.39 -2 4 -11 16.79 1.09 -2 4 -11 16.98 1.12 -2 -4 -11 17.35 1.22 2 -4 11 16.99 1.23 2 4 12 24.58 1.70 -2 4 -12 21.10 1.27 -2 4 -12 24.39 1.38 -2 -4 -12 24.91 1.53 2 -4 12 25.77 1.56 -2 4 -13 19.06 1.19 -2 4 -13 17.38 1.21 2 4 13 18.84 1.48 -2 -4 -13 16.55 1.28 2 -4 13 17.70 1.39 -2 4 -14 0.64 0.43 -2 4 -14 0.40 0.45 2 4 14 1.21 0.57 2 -4 14 0.20 0.51 -2 -4 -14 1.56 0.61 -2 4 -15 12.57 1.02 -2 4 -15 14.81 1.19 -2 -4 -15 15.51 1.31 -2 4 -16 13.19 1.19 -2 4 -16 13.43 1.11 -2 -4 -16 11.32 1.21 -2 4 -17 9.10 0.95 -2 4 -17 7.88 1.00 -2 -4 -17 10.40 1.24 -2 4 -18 52.77 2.65 -2 4 -18 54.89 2.47 -2 -4 -18 55.72 2.93 2 -4 18 43.98 2.77 -2 4 -19 1.62 0.75 2 -4 19 1.47 0.86 -2 -4 -19 1.59 0.85 -2 4 -20 26.41 1.91 -2 -4 -20 27.24 2.07 2 -4 20 28.33 2.21 2 5 -20 15.10 1.47 2 5 -20 17.04 1.42 -2 -5 20 15.61 1.71 2 -5 -20 17.57 1.63 2 5 -19 -0.75 0.52 2 5 -19 1.11 0.67 -2 -5 19 0.74 0.79 2 -5 -19 -0.08 0.68 2 5 -18 42.92 2.33 2 5 -18 40.58 2.10 -2 -5 18 37.63 2.49 2 -5 -18 43.40 2.43 2 5 -17 0.08 0.50 2 5 -17 0.08 0.52 2 -5 -17 -0.21 0.58 -2 -5 17 0.28 0.67 2 5 -16 62.54 2.72 2 5 -16 63.56 2.90 2 -5 -16 62.80 3.02 -2 -5 16 58.66 3.08 2 5 -15 0.11 0.49 2 5 -15 0.19 0.52 2 -5 -15 -0.22 0.52 -2 -5 15 0.11 0.64 2 5 -14 38.12 1.97 -2 5 14 39.81 2.43 2 5 -14 38.79 1.89 2 -5 -14 35.58 2.00 -2 -5 14 31.08 2.02 2 5 -13 4.12 0.70 -2 5 13 4.13 0.80 2 5 -13 4.43 0.67 2 -5 -13 4.65 0.73 -2 -5 13 4.66 0.82 2 5 -12 0.48 0.46 -2 5 12 1.74 0.63 2 5 -12 1.62 0.51 -2 -5 12 0.96 0.54 2 -5 -12 1.07 0.45 2 5 -11 1.07 0.45 2 5 -11 1.43 0.49 -2 5 11 1.18 0.54 2 -5 -11 1.55 0.49 -2 -5 11 1.39 0.57 2 5 -10 46.32 2.24 -2 5 10 52.99 2.83 2 5 -10 48.99 2.12 2 -5 -10 52.04 2.20 -2 -5 10 49.22 2.37 2 -5 -10 51.05 2.28 -2 5 9 2.44 0.63 2 5 -9 3.23 0.54 2 5 -9 2.41 0.46 2 -5 -9 2.78 0.46 -2 -5 9 3.24 0.61 2 -5 -9 3.28 0.52 -2 5 8 193.50 8.45 -2 5 8 198.26 6.08 2 5 -8 191.15 6.42 2 5 -8 183.24 6.85 2 -5 -8 188.99 6.85 2 -5 -8 193.71 6.90 -2 -5 8 190.01 6.96 -2 5 7 7.54 0.85 -2 5 7 7.81 0.49 2 5 -7 7.70 0.65 -2 -5 7 7.59 0.71 2 -5 -7 7.40 0.68 -2 -5 7 6.41 0.69 2 -5 -7 8.60 0.69 -2 5 6 134.58 4.30 2 5 -6 130.83 4.94 2 5 -6 127.54 4.52 -2 5 6 129.60 5.99 2 -5 -6 129.42 4.82 2 -5 -6 127.79 4.87 -2 -5 6 138.57 4.96 -2 -5 6 137.43 4.94 -2 5 5 0.82 0.23 2 5 -5 0.85 0.31 -2 5 5 0.78 0.43 2 -5 -5 0.52 0.29 -2 -5 5 1.28 0.35 2 -5 -5 1.34 0.33 -2 -5 5 0.15 0.29 -2 5 4 91.00 3.14 -2 5 4 89.74 4.38 2 5 -4 99.10 3.32 2 -5 -4 88.15 3.47 -2 -5 4 100.88 3.66 2 -5 -4 88.12 3.56 -2 -5 4 95.62 3.59 -2 5 3 7.90 0.54 2 5 -3 8.03 0.62 -2 5 3 8.46 0.89 2 5 -3 6.04 0.78 2 -5 -3 7.94 0.66 -2 -5 3 8.89 0.74 -2 -5 3 7.40 0.66 2 -5 -3 7.75 0.62 2 5 -2 11.54 0.70 -2 5 2 8.79 0.93 2 5 -2 15.08 1.07 -2 5 2 8.74 0.63 -2 -5 2 11.65 0.82 -2 -5 2 13.49 0.99 2 -5 -2 9.52 0.73 2 -5 -2 10.42 0.78 -2 -5 2 11.89 0.82 2 5 -1 12.62 1.05 -2 5 1 12.57 0.71 -2 5 1 12.32 1.05 2 5 -1 13.59 0.74 2 -5 -1 12.15 0.82 -2 -5 1 12.11 0.86 -2 -5 1 12.43 0.85 2 -5 -1 13.90 0.85 -2 -5 1 11.22 0.95 2 5 0 40.00 2.37 -2 5 0 47.79 1.80 -2 5 0 51.76 2.58 2 5 0 45.86 1.76 -2 -5 0 45.48 2.34 -2 -5 0 43.88 2.03 2 -5 0 52.94 2.00 2 -5 0 47.37 2.03 -2 -5 0 44.77 2.03 -2 5 -1 9.27 0.95 2 5 1 9.69 0.58 -2 5 -1 7.99 0.63 2 5 1 8.43 0.83 2 -5 1 7.86 0.67 2 -5 1 8.88 0.71 -2 -5 -1 9.86 0.73 -2 -5 -1 8.18 0.73 -2 5 -2 152.40 5.12 -2 5 -2 162.08 6.91 2 5 2 155.42 4.99 2 5 2 146.56 6.72 -2 -5 -2 144.16 5.58 2 -5 2 155.25 5.63 2 -5 2 160.62 5.50 -2 -5 -2 150.47 5.64 2 5 3 0.55 0.38 2 5 3 0.37 0.19 -2 5 -3 -0.08 0.23 -2 -5 -3 0.24 0.28 2 -5 3 -0.09 0.23 2 -5 3 0.35 0.28 -2 -5 -3 0.11 0.31 -2 5 -4 135.47 4.65 2 5 4 141.72 4.43 2 5 4 136.85 6.10 -2 -5 -4 132.95 5.05 -2 -5 -4 138.60 5.11 2 -5 4 133.46 4.95 2 5 5 5.03 0.69 2 5 5 5.02 0.38 -2 5 -5 4.91 0.51 -2 5 -5 4.43 0.51 -2 -5 -5 4.43 0.59 2 -5 5 4.31 0.53 -2 5 -6 57.33 2.31 2 5 6 61.06 3.00 2 5 6 61.03 1.99 -2 5 -6 56.20 2.35 2 -5 6 56.83 2.43 -2 -5 -6 57.18 2.49 -2 5 -7 1.73 0.39 -2 5 -7 0.73 0.37 2 5 7 1.65 0.49 -2 -5 -7 1.50 0.46 2 -5 7 1.13 0.41 -2 5 -8 11.36 0.86 -2 5 -8 10.52 0.90 2 5 8 13.04 1.12 2 -5 8 10.88 0.93 -2 -5 -8 12.99 0.98 2 5 9 8.15 0.92 -2 5 -9 9.51 0.80 -2 5 -9 8.25 0.77 -2 -5 -9 7.70 0.80 2 -5 9 8.18 0.83 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2 -6 -18 1.07 0.53 2 6 -17 31.42 1.88 2 6 -17 31.36 1.96 2 -6 -17 29.46 1.72 2 -6 -17 33.25 2.08 -2 -6 17 28.16 2.10 2 6 -16 5.50 0.86 2 6 -16 4.08 0.82 -2 -6 16 3.16 0.86 2 -6 -16 4.69 0.90 2 -6 -16 4.79 0.70 2 6 -15 18.12 1.39 2 6 -15 16.15 1.25 2 -6 -15 15.22 1.15 2 -6 -15 17.68 1.41 -2 -6 15 14.31 1.42 2 6 -14 24.62 1.49 2 6 -14 24.72 1.57 2 -6 -14 24.04 1.61 2 -6 -14 23.44 1.42 -2 -6 14 23.11 1.67 2 6 -13 8.56 0.91 2 6 -13 9.50 0.98 -2 -6 13 8.70 1.07 2 -6 -13 5.46 0.74 2 -6 -13 9.98 0.98 -2 6 12 20.74 1.70 2 6 -12 20.50 1.31 2 6 -12 18.59 1.33 2 -6 -12 18.47 1.22 -2 -6 12 17.93 1.43 2 -6 -12 19.61 1.35 2 6 -11 4.38 0.70 2 6 -11 3.14 0.61 -2 6 11 5.62 0.92 2 -6 -11 4.21 0.62 2 -6 -11 4.72 0.71 -2 -6 11 4.46 0.78 2 6 -10 50.51 2.21 -2 6 10 54.10 2.93 2 6 -10 51.02 2.32 2 -6 -10 46.61 2.27 2 -6 -10 48.44 2.25 -2 -6 10 46.88 2.40 -2 6 9 55.20 2.95 2 6 -9 48.78 2.17 2 -6 -9 48.91 2.28 2 -6 -9 50.06 2.27 -2 -6 9 50.99 2.42 -2 6 8 1.06 0.56 2 6 -8 1.59 0.44 -2 -6 8 1.65 0.52 2 -6 -8 1.19 0.46 2 -6 -8 0.90 0.41 -2 6 7 93.70 4.68 2 6 -7 97.78 3.55 -2 6 7 99.48 3.25 2 -6 -7 96.01 3.75 -2 -6 7 96.60 3.84 2 -6 -7 91.24 3.77 -2 6 6 20.98 0.95 2 6 -6 18.81 1.14 -2 6 6 21.40 1.55 2 -6 -6 20.28 1.20 -2 -6 6 17.65 1.22 2 -6 -6 19.59 1.16 -2 6 5 79.16 4.13 2 6 -5 89.10 3.15 -2 6 5 85.41 2.93 2 -6 -5 80.79 3.37 2 -6 -5 82.07 3.29 -2 -6 5 85.50 3.45 -2 -6 5 88.46 3.43 -2 6 4 66.85 3.45 -2 6 4 66.39 2.39 2 6 -4 67.41 2.55 2 -6 -4 66.17 2.70 2 -6 -4 67.95 2.80 -2 -6 4 66.85 2.84 -2 -6 4 62.54 2.76 2 6 -3 29.74 1.37 2 6 -3 34.62 2.01 -2 6 3 25.17 1.86 -2 6 3 28.89 1.28 2 -6 -3 27.89 1.45 -2 -6 3 31.86 1.59 2 -6 -3 27.81 1.50 -2 -6 3 29.88 1.57 -2 6 2 69.70 3.54 2 6 -2 68.57 2.56 -2 6 2 66.11 2.49 2 6 -2 66.97 3.46 -2 -6 2 69.77 2.88 2 -6 -2 68.94 2.77 -2 -6 2 69.84 2.89 2 -6 -2 67.40 2.84 -2 6 1 2.79 0.43 2 6 -1 1.93 0.57 -2 6 1 2.99 0.67 2 6 -1 1.50 0.38 2 -6 -1 2.56 0.49 2 -6 -1 5.00 0.57 -2 -6 1 1.76 0.46 -2 -6 1 1.40 0.50 -2 6 0 74.99 2.84 -2 6 0 71.57 3.89 2 6 0 82.59 3.91 2 6 0 77.52 2.81 2 -6 0 77.25 3.11 -2 -6 0 80.69 3.25 2 -6 0 81.90 3.23 -2 -6 0 80.36 3.22 2 6 1 66.12 2.42 -2 6 -1 67.99 3.49 2 6 1 63.57 3.36 -2 6 -1 65.66 2.51 2 -6 1 68.72 2.82 2 -6 1 68.37 2.73 -2 -6 -1 68.64 2.85 -2 -6 -1 62.31 2.77 -2 6 -2 13.08 0.86 2 6 2 17.08 1.30 -2 6 -2 11.25 1.17 2 6 2 13.95 0.78 -2 -6 -2 15.22 1.01 -2 -6 -2 15.23 1.08 2 -6 2 11.58 0.93 2 -6 2 11.84 0.94 2 6 3 92.19 3.19 2 6 3 88.87 4.43 -2 6 -3 92.84 3.38 2 -6 3 93.96 3.59 -2 -6 -3 95.89 3.75 2 -6 3 99.51 3.76 -2 -6 -3 88.67 3.65 2 6 4 4.70 0.43 2 6 4 4.08 0.70 -2 6 -4 3.78 0.53 -2 -6 -4 2.95 0.53 2 -6 4 5.68 0.63 -2 -6 -4 3.87 0.58 2 6 5 72.36 2.42 -2 6 -5 66.80 2.69 2 6 5 70.99 3.54 -2 -6 -5 65.89 2.92 -2 -6 -5 72.06 2.98 2 -6 5 66.76 2.82 2 6 6 14.22 1.24 -2 6 -6 14.79 1.03 2 -6 6 15.79 1.05 -2 -6 -6 12.56 1.03 -2 -6 -6 12.91 1.00 -2 6 -7 17.89 1.16 2 6 7 22.54 1.57 2 -6 7 18.39 1.22 -2 -6 -7 18.97 1.29 -2 6 -8 49.55 2.19 2 6 8 53.07 2.84 -2 6 -8 49.36 2.22 -2 -6 -8 47.62 2.36 2 -6 8 50.49 2.31 -2 6 -9 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4 -8 11.18 0.85 -4 4 8 14.59 1.08 4 4 -8 12.13 0.83 -4 4 8 13.41 0.66 -4 -4 8 12.48 0.82 4 -4 -8 13.03 0.79 -4 -4 8 11.88 0.92 4 -4 -8 11.84 0.74 -4 4 7 38.04 1.41 4 4 -7 36.41 1.55 -4 4 7 36.74 2.05 4 4 -7 34.27 1.65 4 -4 -7 36.53 1.58 -4 -4 7 37.80 1.75 -4 -4 7 37.22 1.99 -4 -4 7 37.67 1.65 4 -4 -7 38.15 1.59 4 4 -6 139.12 4.70 4 4 -6 136.35 5.08 -4 4 6 138.64 6.20 -4 4 6 144.89 4.57 -4 -4 6 141.85 5.11 -4 -4 6 135.11 5.10 -4 -4 6 142.15 6.12 4 -4 -6 139.89 5.03 4 -4 -6 140.09 4.95 4 4 -5 36.97 1.69 -4 4 5 39.24 1.49 4 4 -5 39.95 1.59 4 -4 -5 36.55 1.65 -4 -4 5 41.85 1.73 -4 -4 5 39.99 1.76 4 -4 -5 39.43 1.60 -4 -4 5 40.85 2.04 -4 4 4 226.78 7.23 4 4 -4 229.61 7.30 -4 4 4 212.25 9.64 -4 -4 4 238.12 8.01 -4 -4 4 224.13 7.92 4 -4 -4 223.16 7.92 -4 -4 4 227.03 9.52 4 -4 -4 230.32 7.76 -4 4 3 38.56 2.01 -4 4 3 36.11 1.42 4 4 -3 35.59 1.43 -4 -4 3 34.08 1.60 4 -4 -3 37.15 1.57 -4 -4 3 36.96 1.62 4 -4 -3 37.77 1.46 -4 -4 3 33.03 1.81 4 4 -2 191.17 7.97 -4 4 2 178.30 8.07 -4 4 2 190.32 6.07 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51.16 2.24 4 5 -11 0.96 0.46 4 5 -11 0.20 0.36 -4 5 11 0.17 0.47 4 -5 -11 0.75 0.33 4 -5 -11 0.79 0.40 -4 -5 11 0.24 0.49 -4 5 10 137.47 6.19 4 5 -10 130.28 5.01 4 5 -10 130.39 4.68 4 -5 -10 130.74 4.91 -4 -5 10 133.34 5.14 4 -5 -10 134.88 4.94 -4 5 9 1.53 0.28 4 5 -9 2.16 0.47 -4 5 9 1.11 0.51 4 5 -9 1.27 0.42 4 -5 -9 1.52 0.40 -4 -5 9 1.63 0.48 4 -5 -9 1.64 0.38 4 5 -8 131.97 4.62 -4 5 8 137.16 4.38 -4 5 8 130.82 6.10 4 -5 -8 137.54 4.93 -4 -5 8 131.34 5.04 4 -5 -8 129.61 4.85 -4 5 7 5.30 0.44 4 5 -7 5.08 0.54 -4 5 7 5.27 0.74 -4 -5 7 4.95 0.62 4 -5 -7 5.28 0.51 4 -5 -7 4.11 0.51 -4 -5 7 5.65 0.58 -4 5 6 44.21 2.63 -4 5 6 52.33 1.88 4 5 -6 50.58 2.18 -4 -5 6 52.95 2.22 4 -5 -6 48.35 2.12 -4 -5 6 53.31 2.24 4 -5 -6 48.85 2.04 -4 5 5 10.80 0.65 -4 5 5 11.65 1.02 4 5 -5 11.03 0.73 4 -5 -5 10.19 0.73 -4 -5 5 11.42 0.84 -4 -5 5 10.45 0.82 -4 -5 5 9.55 0.90 4 -5 -5 9.89 0.70 -4 5 4 1.46 0.48 4 5 -4 0.97 0.32 -4 5 4 1.69 0.31 4 -5 -4 1.58 0.32 4 -5 -4 0.34 0.32 -4 -5 4 1.26 0.37 -4 -5 4 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254.13 7.96 -5 -4 0 242.84 10.38 5 -4 0 254.45 8.52 -5 -4 0 245.83 8.78 -5 4 -1 13.78 1.07 5 4 1 14.04 0.66 -5 4 -1 12.72 0.77 5 4 1 13.38 0.91 -5 -4 -1 13.85 0.91 5 -4 1 13.30 0.69 -5 -4 -1 13.66 0.84 -5 4 -2 273.29 8.89 5 4 2 281.94 8.69 5 4 2 269.55 11.52 5 -4 2 286.97 9.41 -5 -4 -2 273.61 9.63 -5 -4 -2 272.08 11.45 -5 4 -3 9.72 0.74 5 4 3 11.04 0.84 5 4 3 11.78 0.57 -5 4 -3 11.44 0.65 -5 -4 -3 10.25 0.82 -5 -4 -3 12.20 0.81 5 -4 3 12.60 0.69 -5 4 -4 59.32 2.32 -5 4 -4 59.80 2.34 5 4 4 61.84 2.92 5 4 4 64.51 2.07 -5 -4 -4 62.15 2.56 -5 -4 -4 61.09 2.87 5 -4 4 60.30 2.38 5 4 5 55.70 1.81 5 4 5 57.00 2.67 -5 4 -5 56.06 2.16 -5 4 -5 52.70 2.11 -5 -4 -5 49.29 2.28 5 -4 5 52.06 2.17 -5 4 -6 1.79 0.34 5 4 6 1.29 0.17 5 4 6 1.13 0.40 -5 4 -6 1.01 0.37 5 -4 6 1.87 0.40 -5 -4 -6 1.10 0.41 -5 4 -7 24.60 1.28 5 4 7 24.72 1.53 -5 4 -7 25.13 1.23 -5 -4 -7 24.66 1.40 5 -4 7 24.75 1.32 5 4 8 74.02 3.62 -5 4 -8 78.35 2.89 -5 4 -8 73.30 2.91 5 -4 8 73.27 3.04 -5 -4 -8 73.97 3.13 -5 4 -9 5.64 0.60 5 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1.07 -5 -5 9 20.88 1.31 5 -5 -9 16.36 1.02 -5 5 8 40.05 1.59 5 5 -8 39.26 1.78 -5 5 8 42.36 2.40 5 -5 -8 42.73 1.80 5 -5 -8 43.02 1.84 -5 -5 8 39.60 1.97 5 5 -7 3.33 0.48 -5 5 7 3.80 0.40 -5 5 7 3.27 0.64 -5 -5 7 2.54 0.54 5 -5 -7 2.84 0.41 5 -5 -7 3.28 0.45 -5 5 6 141.25 4.63 5 5 -6 138.18 4.76 -5 5 6 140.26 6.32 -5 -5 6 139.67 6.15 5 -5 -6 138.56 5.10 -5 -5 6 131.25 5.14 5 -5 -6 142.96 4.95 -5 -5 6 138.98 5.19 -5 5 5 0.76 0.44 5 5 -5 0.73 0.32 -5 5 5 1.37 0.30 -5 -5 5 0.63 0.37 5 -5 -5 1.16 0.28 5 -5 -5 0.80 0.29 -5 -5 5 0.38 0.38 -5 -5 5 0.86 0.36 -5 5 4 207.42 6.70 5 5 -4 214.41 6.77 -5 5 4 205.78 9.01 5 -5 -4 201.26 7.09 5 -5 -4 199.19 7.33 -5 -5 4 211.37 8.77 -5 -5 4 210.77 7.44 -5 -5 4 197.04 7.35 5 5 -3 5.92 0.53 -5 5 3 4.57 0.72 -5 5 3 5.14 0.48 5 5 -3 5.40 0.68 5 -5 -3 5.80 0.48 -5 -5 3 5.32 0.60 -5 -5 3 5.37 0.64 -5 -5 3 5.74 0.62 5 -5 -3 5.77 0.57 5 5 -2 164.38 5.30 -5 5 2 158.71 5.31 5 5 -2 165.35 6.99 -5 5 2 140.12 7.05 5 -5 -2 154.80 5.56 -5 -5 2 160.72 6.84 -5 -5 2 169.90 5.88 5 -5 -2 157.83 5.81 -5 -5 2 165.18 5.90 -5 5 1 9.25 0.65 5 5 -1 8.47 0.82 5 5 -1 7.61 0.58 -5 5 1 5.97 0.82 5 -5 -1 7.67 0.60 -5 -5 1 8.33 0.71 -5 -5 1 7.76 0.77 5 -5 -1 8.06 0.66 -5 -5 1 6.82 0.65 5 5 0 32.16 1.31 -5 5 0 29.21 1.38 5 5 0 35.23 1.83 -5 5 0 26.01 1.85 5 -5 0 30.20 1.38 -5 -5 0 31.43 1.65 -5 -5 0 35.65 1.66 -5 -5 0 32.74 1.59 5 5 1 24.04 1.02 5 5 1 22.12 1.41 -5 5 -1 21.85 1.55 -5 -5 -1 21.97 1.29 -5 -5 -1 22.28 1.29 5 -5 1 21.94 1.09 5 5 2 10.00 0.61 5 5 2 9.94 0.91 -5 5 -2 12.20 0.81 -5 -5 -2 10.54 0.83 -5 -5 -2 10.93 0.89 5 -5 2 14.50 0.77 -5 5 -3 8.84 0.73 5 5 3 9.41 0.86 5 5 3 9.74 0.55 -5 -5 -3 7.67 0.75 5 -5 3 9.42 0.67 -5 5 -4 167.84 5.41 -5 5 -4 147.03 5.22 5 5 4 151.92 6.70 5 5 4 150.07 4.90 5 -5 4 152.80 5.45 -5 -5 -4 142.22 5.62 5 5 5 3.68 0.59 -5 5 -5 4.08 0.46 5 5 5 4.14 0.33 -5 5 -5 3.85 0.54 5 -5 5 4.38 0.51 -5 -5 -5 3.38 0.56 5 5 6 155.78 6.66 -5 5 -6 149.98 5.18 -5 5 -6 144.83 5.33 5 -5 6 147.64 5.42 -5 -5 -6 146.18 5.57 5 5 7 0.19 0.40 -5 5 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35.93 2.09 10 5 11 11.18 1.24 -10 5 -11 10.55 1.14 -10 -5 -11 12.13 1.27 -10 5 -12 0.92 0.60 -10 -5 -12 1.59 0.77 -10 5 -13 1.31 0.72 -10 -5 -13 1.28 0.75 -10 5 -14 24.25 1.74 -10 -5 -14 22.32 1.84 -10 5 -15 0.04 0.69 -10 -5 -15 0.39 0.79 10 6 -19 2.11 0.86 10 6 -19 1.85 0.76 -10 -6 19 1.76 0.99 10 -6 -19 2.59 0.55 10 6 -18 11.03 1.18 10 -6 -18 12.66 0.94 -10 -6 18 10.65 1.37 10 6 -17 13.16 1.18 -10 -6 17 11.13 1.37 10 -6 -17 13.18 0.97 10 6 -16 5.55 0.88 -10 -6 16 3.98 1.03 10 -6 -16 4.72 0.62 10 6 -15 36.22 1.96 10 -6 -15 39.31 1.81 -10 -6 15 34.31 2.21 10 6 -14 2.87 0.67 -10 -6 14 1.75 0.80 10 -6 -14 2.51 0.54 10 6 -13 42.67 2.09 -10 -6 13 42.42 2.35 10 -6 -13 43.11 1.98 10 6 -12 12.48 1.09 -10 -6 12 11.92 1.19 10 -6 -12 13.84 0.96 10 6 -11 28.45 1.57 -10 6 11 29.90 1.44 -10 6 11 29.53 2.12 10 -6 -11 25.04 1.46 -10 -6 11 29.71 1.79 -10 6 10 36.77 1.67 -10 6 10 36.91 2.40 10 6 -10 36.39 1.80 -10 -6 10 34.39 1.97 -10 6 9 2.49 0.74 -10 6 9 2.06 0.48 10 6 -9 1.65 0.51 -10 -6 9 2.33 0.69 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0.41 0.66 -10 7 6 0.48 0.45 10 7 -6 1.20 0.49 -10 -7 6 1.13 0.66 10 7 -5 9.39 0.86 -10 7 5 8.50 1.22 -10 -7 5 9.47 1.08 -10 7 4 -0.06 0.43 -10 7 4 0.31 0.61 10 7 -4 -0.21 0.37 -10 -7 4 0.30 0.56 -10 7 3 1.55 0.72 10 7 -3 1.77 0.48 -10 7 3 1.85 0.54 -10 -7 3 1.82 0.66 -10 7 2 -0.23 0.55 10 7 -2 0.11 0.35 -10 7 2 0.26 0.47 -10 -7 2 0.10 0.55 10 7 -1 23.26 1.27 -10 7 1 27.45 1.53 -10 7 1 26.35 2.00 -10 -7 1 25.29 1.68 -10 7 0 -0.05 0.44 10 7 0 0.29 0.33 -10 -7 0 0.42 0.59 -10 7 -1 86.35 3.44 10 7 1 84.54 3.08 -10 -7 -1 82.27 3.69 -10 7 -2 0.23 0.50 -10 -7 -2 0.39 0.62 -10 7 -3 93.44 3.75 -10 -7 -3 90.18 3.97 -10 7 -4 0.53 0.57 -10 -7 -4 0.70 0.71 -10 7 -5 50.44 2.48 -10 -7 -5 46.68 2.54 -10 7 -6 -0.02 0.64 -10 -7 -6 0.70 0.64 -10 7 -7 1.28 0.65 -10 -7 -7 0.97 0.74 -10 7 -8 0.14 0.59 -10 -7 -8 -0.64 0.57 -10 7 -9 26.83 1.83 -10 -7 -9 28.15 1.93 -10 7 -10 -0.18 0.61 -10 -7 -10 -0.30 0.66 -10 7 -11 36.02 2.25 -10 -7 -11 40.37 2.41 -10 7 -12 0.05 0.74 -10 -7 -12 -0.21 0.78 10 8 -15 17.25 1.44 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1.87 -23 -1 12 26.07 1.76 23 1 -11 6.42 0.92 -23 1 11 5.81 0.94 -23 -1 11 5.65 0.92 23 -1 -11 8.73 1.09 23 1 -10 47.73 2.41 -23 1 10 45.13 2.38 -23 -1 10 46.77 2.39 23 1 -9 2.74 0.74 -23 1 9 2.57 0.74 -23 -1 9 3.26 0.75 23 1 -8 19.44 1.52 -23 1 8 20.38 1.56 -23 -1 8 20.03 1.51 -23 1 7 15.62 1.36 23 1 -7 13.72 1.25 -23 -1 7 16.43 1.38 -23 1 6 4.08 0.81 23 1 -6 4.75 0.84 -23 -1 6 3.84 0.80 -23 1 5 32.48 1.91 23 1 -5 29.97 1.86 -23 -1 5 30.34 1.83 -23 1 4 -0.12 0.55 -23 -1 4 0.35 0.59 -23 1 3 24.54 1.65 -23 -1 3 24.84 1.66 -23 1 2 29.06 1.86 -23 -1 2 31.41 1.81 -23 1 1 4.99 0.87 -23 -1 1 4.24 0.83 -23 1 0 28.64 1.81 -23 -1 0 30.40 1.80 -23 1 -1 0.42 0.65 -23 -1 -1 0.62 0.63 -23 1 -2 24.42 1.65 -23 -1 -2 23.23 1.59 -23 1 -3 6.97 1.03 23 2 -15 0.61 0.68 -23 2 15 0.10 0.66 -23 -2 15 0.40 0.70 -23 2 14 1.51 0.78 23 2 -14 1.80 0.74 -23 -2 14 1.46 0.75 23 2 -13 15.14 1.28 -23 2 13 16.69 1.44 -23 -2 13 13.96 1.30 -23 2 12 0.08 0.67 23 2 -12 0.18 0.62 -23 -2 12 0.42 0.66 23 2 -11 36.83 2.07 -23 2 11 39.11 2.18 -23 -2 11 37.68 2.14 -23 2 10 -0.67 0.59 23 2 -10 -0.29 0.52 -23 -2 10 0.05 0.59 -23 2 9 40.56 2.22 23 2 -9 44.98 2.25 -23 -2 9 41.14 2.25 -23 2 8 0.42 0.65 23 2 -8 0.21 0.56 -23 -2 8 -0.56 0.53 23 2 -7 25.71 1.68 -23 2 7 24.47 1.70 -23 -2 7 24.98 1.69 -23 2 6 4.35 0.89 23 2 -6 3.19 0.79 -23 -2 6 1.47 0.72 -23 2 5 2.77 0.76 23 2 -5 2.23 0.78 -23 -2 5 3.05 0.80 -23 2 4 5.57 0.95 23 2 -4 4.56 0.90 -23 -2 4 5.54 0.91 23 2 -3 16.43 1.33 -23 2 3 13.99 1.32 -23 -2 3 14.63 1.25 -23 2 2 -0.28 0.63 -23 -2 2 0.89 0.68 -23 2 1 36.09 2.04 -23 -2 1 37.00 2.03 -23 2 0 -0.53 0.62 -23 -2 0 -0.34 0.55 -23 2 -1 42.55 2.28 -23 -2 -1 44.40 2.22 -23 2 -2 0.55 0.66 -23 2 -3 25.72 1.78 -23 3 14 0.07 0.64 23 3 -14 0.05 0.61 -23 -3 14 0.32 0.62 -23 3 13 22.72 1.67 23 3 -13 19.96 1.54 -23 -3 13 24.07 1.69 23 3 -12 8.23 1.00 -23 3 12 10.62 1.18 -23 -3 12 8.66 1.06 23 3 -11 1.25 0.64 -23 3 11 1.53 0.71 -23 -3 11 2.90 0.78 -23 3 10 12.67 1.24 23 3 -10 14.81 1.26 -23 -3 10 14.27 1.29 23 3 -9 1.73 0.70 -23 3 9 3.41 0.87 -23 -3 9 2.29 0.77 23 3 -8 5.66 0.93 -23 3 8 5.27 0.93 -23 -3 8 5.19 0.93 23 3 -7 31.43 1.80 -23 3 7 27.62 1.81 -23 -3 7 26.86 1.78 23 3 -6 0.26 0.58 -23 3 6 0.21 0.60 -23 -3 6 -0.20 0.56 23 3 -5 37.79 2.10 -23 3 5 41.19 2.22 -23 -3 5 41.54 2.18 -23 3 4 0.69 0.72 23 3 -4 0.74 0.64 -23 -3 4 -0.34 0.57 -23 3 3 24.38 1.69 23 3 -3 24.57 1.67 -23 -3 3 27.63 1.69 23 3 -2 4.08 0.86 -23 3 2 4.44 0.86 -23 -3 2 5.01 0.88 -23 3 1 9.15 1.09 -23 -3 1 7.66 1.01 -23 3 0 6.00 0.98 -23 -3 0 8.09 1.04 -23 3 -1 0.66 0.73 -23 3 -2 5.41 0.95 -23 4 12 10.52 1.22 23 4 -12 10.19 1.14 -23 -4 12 11.68 1.23 -23 -4 12 9.12 1.23 -23 4 11 4.17 0.88 23 4 -11 4.47 0.88 -23 -4 11 4.42 0.96 -23 -4 11 3.97 0.89 -23 4 10 0.95 0.69 23 4 -10 0.33 0.64 -23 -4 10 0.44 0.73 -23 -4 10 -0.12 0.62 -23 4 9 3.84 0.86 23 4 -9 3.40 0.76 -23 -4 9 4.70 0.84 -23 -4 9 3.34 0.90 -23 4 8 11.60 1.24 23 4 -8 11.68 1.15 -23 -4 8 10.91 1.23 -23 -4 8 10.99 1.18 23 4 -7 3.16 0.78 -23 4 7 2.42 0.77 -23 -4 7 3.55 0.84 -23 -4 7 1.60 0.82 23 4 -6 29.94 1.80 -23 4 6 35.31 2.01 -23 -4 6 31.36 1.94 -23 -4 6 31.32 1.86 23 4 -5 -0.19 0.60 -23 4 5 0.98 0.67 -23 -4 5 -0.67 0.58 -23 -4 5 0.58 0.71 23 4 -4 35.89 2.01 -23 4 4 36.18 2.09 -23 -4 4 36.89 2.03 -23 -4 4 35.93 2.08 23 4 -3 4.50 0.87 -23 4 3 3.04 0.88 -23 -4 3 2.43 0.77 -23 -4 3 2.47 0.85 -23 4 2 17.19 1.45 23 4 -2 14.54 1.30 -23 -4 2 17.07 1.47 -23 -4 2 14.69 1.29 -23 4 1 4.09 0.90 -23 -4 1 3.04 0.89 -23 4 0 0.35 0.73 -23 -4 0 0.45 0.70 23 5 -8 16.68 1.37 -23 5 7 0.78 0.75 23 5 -7 0.16 0.63 -23 -5 7 -0.58 0.81 -23 -5 7 0.41 0.64 23 5 -6 4.25 0.79 -23 5 6 4.86 0.94 -23 -5 6 3.16 0.92 -23 -5 6 4.52 0.83 23 5 -5 0.80 0.66 -23 5 5 1.01 0.73 -23 -5 5 0.58 0.66 -23 -5 5 1.63 0.83 23 5 -4 4.79 0.87 -24 0 14 7.39 1.05 24 0 -14 10.84 1.23 24 0 -13 0.11 0.66 -24 0 13 0.14 0.67 24 0 -12 41.51 2.34 -24 0 12 43.06 2.35 -24 0 11 -0.26 0.63 24 0 -11 0.17 0.69 -24 0 10 44.02 2.36 24 0 -10 44.71 2.39 24 0 -9 0.20 0.71 -24 0 9 0.56 0.68 -24 0 8 2.27 0.77 24 0 -8 1.78 0.76 -24 0 7 0.03 0.60 -24 0 6 0.44 0.69 -24 0 5 -0.34 0.61 -24 0 4 7.67 1.00 -24 0 3 0.38 0.62 -24 0 2 34.18 2.02 -24 0 1 -0.05 0.59 -24 0 0 34.45 1.98 -24 0 -1 -0.52 0.62 -24 1 14 18.13 1.56 24 1 -14 18.67 1.54 24 -1 -14 20.38 1.59 -24 -1 14 16.76 1.51 24 1 -13 7.19 1.04 -24 1 13 9.96 1.15 -24 -1 13 9.93 1.14 24 -1 -13 9.57 1.22 24 1 -12 5.89 0.91 -24 1 12 4.68 0.91 24 -1 -12 4.38 0.92 -24 -1 12 4.11 0.90 -24 1 11 13.98 1.34 24 1 -11 16.10 1.37 -24 -1 11 15.87 1.41 -24 1 10 1.21 0.70 24 1 -10 1.37 0.67 -24 -1 10 0.86 0.66 24 1 -9 8.19 1.09 -24 1 9 8.09 1.12 -24 -1 9 9.11 1.13 -24 1 8 17.81 1.53 24 1 -8 19.76 1.57 -24 -1 8 18.52 1.50 24 1 -7 1.22 0.75 -24 1 7 -0.02 0.67 -24 -1 7 0.50 0.70 -24 1 6 30.89 1.93 24 1 -6 28.66 1.88 -24 -1 6 31.64 1.94 -24 1 5 -0.22 0.60 -24 -1 5 0.43 0.70 -24 1 4 29.75 1.89 -24 -1 4 28.06 1.84 -24 1 3 17.28 1.46 -24 -1 3 16.33 1.40 -24 1 2 10.13 1.13 -24 -1 2 9.90 1.11 -24 1 1 14.65 1.36 -24 -1 1 15.78 1.34 -24 1 0 1.22 0.69 -24 -1 0 1.71 0.74 -24 1 -1 14.76 1.31 -24 -1 -1 14.81 1.32 -24 2 13 13.27 1.30 24 2 -13 10.20 1.14 -24 -2 13 11.59 1.23 24 2 -12 0.43 0.67 -24 2 12 0.79 0.71 -24 -2 12 -0.19 0.66 24 2 -11 0.41 0.66 -24 2 11 0.37 0.63 -24 -2 11 -0.50 0.63 24 2 -10 0.79 0.65 -24 2 10 1.56 0.73 -24 -2 10 0.18 0.63 24 2 -9 10.68 1.21 -24 2 9 11.39 1.26 -24 -2 9 11.09 1.22 -24 2 8 0.20 0.64 24 2 -8 -0.16 0.62 -24 -2 8 0.22 0.61 -24 2 7 37.47 2.10 24 2 -7 33.10 2.03 -24 -2 7 33.47 2.01 -24 2 6 -0.29 0.62 24 2 -6 0.54 0.68 -24 -2 6 0.58 0.67 -24 2 5 44.77 2.49 24 2 -5 50.69 2.52 -24 -2 5 47.74 2.45 24 2 -4 0.37 0.72 -24 2 4 -0.30 0.61 -24 -2 4 -0.15 0.66 -24 2 3 18.42 1.52 -24 -2 3 16.66 1.41 -24 2 2 3.44 0.90 -24 -2 2 4.77 0.90 -24 2 1 1.39 0.70 -24 -2 1 1.09 0.71 -24 2 0 3.44 0.89 -24 -2 0 4.38 0.87 -24 3 12 3.50 0.89 24 3 -12 1.64 0.76 -24 -3 12 2.49 0.84 -24 3 11 31.70 1.97 24 3 -11 31.89 1.92 -24 -3 11 29.91 1.95 24 3 -10 -0.23 0.63 -24 3 10 -0.01 0.64 -24 -3 10 -0.10 0.66 -24 3 9 26.38 1.84 24 3 -9 27.53 1.72 -24 -3 9 26.16 1.76 -24 3 8 1.92 0.79 24 3 -8 3.02 0.76 -24 -3 8 2.38 0.75 24 3 -7 3.91 0.83 -24 3 7 5.16 0.98 -24 -3 7 4.73 0.87 24 3 -6 6.54 1.00 -24 3 6 6.17 1.04 -24 -3 6 5.71 0.96 24 3 -5 3.50 0.80 -24 3 5 3.61 0.85 -24 -3 5 3.57 0.80 -24 3 4 10.33 1.19 24 3 -4 12.07 1.25 -24 -3 4 11.51 1.19 -24 3 3 17.86 1.50 24 3 -3 17.60 1.49 -24 -3 3 16.05 1.39 -24 3 2 0.97 0.77 24 3 -2 0.83 0.74 -24 -3 2 0.75 0.71 -24 3 1 36.28 2.15 -24 -3 1 32.86 1.98 -24 4 8 24.12 1.70 24 4 -8 22.95 1.62 -24 -4 8 20.07 1.60 -24 4 7 5.36 1.03 24 4 -7 5.87 0.96 -24 -4 7 4.90 0.94 24 4 -6 0.56 0.68 -24 4 6 1.03 0.77 -24 -4 6 0.52 0.69 -24 4 5 6.68 1.06 24 4 -5 4.92 0.93 -24 -4 5 5.85 0.97 -25 0 12 3.30 0.85 25 0 -12 3.40 0.88 25 0 -11 0.04 0.65 -25 0 11 -0.46 0.60 -25 0 10 2.36 0.81 25 0 -10 2.03 0.82 -25 0 9 -0.47 0.68 -25 0 8 45.19 2.47 -25 0 7 -0.33 0.69 -25 0 6 70.26 3.25 -25 0 5 -0.67 0.59 -25 0 4 46.72 2.44 -25 0 3 -0.40 0.61 -25 0 2 3.86 0.92 -25 1 11 -0.48 0.62 25 1 -11 0.03 0.69 -25 -1 11 0.28 0.69 25 1 -10 9.73 1.20 -25 1 10 6.81 1.06 -25 -1 10 9.39 1.17 25 1 -9 6.93 1.09 -25 1 9 8.63 1.17 -25 -1 9 6.87 1.02 25 1 -8 -0.08 0.67 -25 1 8 0.88 0.69 -25 -1 8 1.82 0.76 25 1 -7 18.62 1.56 -25 1 7 19.63 1.54 -25 -1 7 19.97 1.57 -25 1 6 -0.04 0.70 -25 -1 6 -0.08 0.69 -25 1 5 16.18 1.48 -25 -1 5 16.46 1.42 -25 1 4 8.62 1.17 -25 -1 4 9.19 1.11 -25 1 3 3.04 0.89 -25 -1 3 2.63 0.76 -25 -1 2 27.35 1.81 25 2 -10 0.09 0.64 -25 2 10 0.38 0.75 -25 -2 10 0.41 0.67 -25 2 9 28.04 1.85 25 2 -9 26.90 1.86 -25 -2 9 27.66 1.86 25 2 -8 1.41 0.78 -25 2 8 1.15 0.79 -25 -2 8 1.66 0.74 25 2 -7 4.15 0.95 -25 2 7 3.80 0.96 -25 -2 7 3.78 0.90 25 2 -6 -0.50 0.66 -25 2 6 0.04 0.73 -25 -2 6 0.85 0.73 25 2 -5 5.59 1.04 -25 2 5 5.62 1.06 -25 -2 5 6.12 1.02 -25 2 4 1.93 0.79 -25 -2 4 3.18 0.87 -25 2 3 34.65 2.10 -25 -2 3 37.85 2.15 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 1155 _shelx_res_file ; S1.res created by SHELXL-2014/7 TITL S1 in P2(1)/c CELL 0.71073 19.8293 8.6464 18.1551 90.000 106.715 90.000 ZERR 4.00 0.0003 0.0001 0.0003 0.000 0.001 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N IR UNIT 160 120 12 4 TEMP -100 SIZE 0.170 0.250 0.300 OMIT 1 0 0 ACTA L.S. 3 FMAP 2 PLAN 20 BOND $H CONF HTAB WGHT 0.028300 4.565900 FVAR 0.07795 IR1 4 0.292202 0.642765 0.047667 11.00000 0.01823 0.02267 = 0.01843 -0.00203 0.00394 0.00119 N1 3 0.292606 0.842725 0.115048 11.00000 0.02231 0.02432 = 0.02109 -0.00287 0.00491 0.00111 N2 3 0.197614 0.695120 -0.039088 11.00000 0.01856 0.02714 = 0.02057 0.00041 0.00554 -0.00205 N3 3 0.362526 0.727411 -0.011842 11.00000 0.03064 0.02475 = 0.03094 -0.00804 0.01372 -0.00118 C1 1 0.322239 0.978208 0.107577 11.00000 0.03255 0.03040 = 0.02536 -0.00159 0.00934 -0.00155 AFIX 43 H1 2 0.344818 0.988508 0.068235 11.00000 -1.20000 AFIX 0 C2 1 0.321715 1.102846 0.153707 11.00000 0.04568 0.02666 = 0.03654 -0.00500 0.01135 -0.00283 AFIX 43 H2 2 0.342674 1.197920 0.145897 11.00000 -1.20000 AFIX 0 C3 1 0.290144 1.087809 0.211829 11.00000 0.05045 0.03173 = 0.03640 -0.01092 0.01484 0.00368 AFIX 43 H3 2 0.289603 1.172094 0.245222 11.00000 -1.20000 AFIX 0 C4 1 0.259466 0.949177 0.220776 11.00000 0.04179 0.03614 = 0.02796 -0.00648 0.01485 0.00344 AFIX 43 H4 2 0.237866 0.937111 0.260836 11.00000 -1.20000 AFIX 0 C5 1 0.259958 0.826042 0.171160 11.00000 0.02048 0.03030 = 0.02122 -0.00021 0.00318 0.00495 C6 1 0.226257 0.675255 0.171080 11.00000 0.02001 0.02855 = 0.02254 0.00162 0.00413 0.00553 C7 1 0.186566 0.640521 0.221144 11.00000 0.02764 0.03758 = 0.02597 0.00170 0.00900 0.00794 AFIX 43 H7 2 0.182645 0.714244 0.258494 11.00000 -1.20000 AFIX 0 C8 1 0.153014 0.499667 0.216643 11.00000 0.03058 0.04548 = 0.03206 0.00925 0.01415 0.00119 AFIX 43 H8 2 0.125719 0.476154 0.250465 11.00000 -1.20000 AFIX 0 C9 1 0.159578 0.392427 0.162045 11.00000 0.03015 0.03312 = 0.03998 0.00511 0.01122 -0.00386 AFIX 43 H9 2 0.137059 0.294669 0.158926 11.00000 -1.20000 AFIX 0 C10 1 0.198685 0.427228 0.112266 11.00000 0.02784 0.03335 = 0.02826 -0.00351 0.00756 0.00032 AFIX 43 H10 2 0.201969 0.352466 0.075107 11.00000 -1.20000 AFIX 0 C11 1 0.233712 0.569054 0.114653 11.00000 0.02014 0.02853 = 0.01929 0.00476 0.00335 0.00604 C12 1 0.176445 0.584855 -0.094250 11.00000 0.02636 0.02865 = 0.01941 0.00061 0.00837 -0.00384 C13 1 0.223093 0.451021 -0.084794 11.00000 0.02456 0.02541 = 0.02109 -0.00055 0.00843 -0.00305 C14 1 0.282026 0.453608 -0.018603 11.00000 0.02144 0.02688 = 0.02327 -0.00089 0.00931 -0.00271 C15 1 0.328525 0.327633 -0.009878 11.00000 0.02643 0.03207 = 0.02364 -0.00150 0.00678 0.00101 AFIX 43 H15 2 0.368923 0.324692 0.033640 11.00000 -1.20000 AFIX 0 C16 1 0.317414 0.207715 -0.062585 11.00000 0.03678 0.02309 = 0.03639 -0.00155 0.01580 0.00373 AFIX 43 H16 2 0.350401 0.125330 -0.055039 11.00000 -1.20000 AFIX 0 C17 1 0.259106 0.206852 -0.125686 11.00000 0.04327 0.02466 = 0.02774 -0.00926 0.01333 -0.00501 AFIX 43 H17 2 0.251469 0.123706 -0.161345 11.00000 -1.20000 AFIX 0 C18 1 0.211533 0.328013 -0.136965 11.00000 0.03100 0.03033 = 0.02276 -0.00357 0.00803 -0.00738 AFIX 43 H18 2 0.170923 0.327564 -0.180274 11.00000 -1.20000 AFIX 0 C19 1 0.114420 0.606006 -0.154882 11.00000 0.02664 0.03318 = 0.02538 -0.00982 0.00270 -0.00911 AFIX 43 H19 2 0.100368 0.530128 -0.194170 11.00000 -1.20000 AFIX 0 C20 1 0.073138 0.739495 -0.157415 11.00000 0.02317 0.03687 = 0.01778 0.00239 0.00628 -0.00373 C21 1 0.094671 0.849095 -0.098000 11.00000 0.01975 0.03081 = 0.02137 0.00402 0.00626 -0.00210 C22 1 0.054364 0.990101 -0.091334 11.00000 0.02089 0.03579 = 0.01666 0.00481 0.00343 0.00388 C23 1 0.088004 1.130494 -0.069686 11.00000 0.02708 0.03622 = 0.02720 0.00537 0.00558 0.00183 AFIX 43 H23 2 0.137447 1.137496 -0.061364 11.00000 -1.20000 AFIX 0 C24 1 0.050575 1.261452 -0.059925 11.00000 0.04503 0.03454 = 0.03061 0.00576 0.00818 0.00406 AFIX 43 H24 2 0.074575 1.356515 -0.044763 11.00000 -1.20000 AFIX 0 C25 1 -0.021139 1.253305 -0.072218 11.00000 0.04374 0.04333 = 0.03124 0.00763 0.01091 0.01921 AFIX 43 H25 2 -0.046803 1.342806 -0.066122 11.00000 -1.20000 AFIX 0 C26 1 -0.055657 1.114126 -0.093496 11.00000 0.02483 0.05839 = 0.02648 0.00923 0.00663 0.01396 AFIX 43 H26 2 -0.105174 1.108169 -0.102194 11.00000 -1.20000 AFIX 0 C27 1 -0.018342 0.983690 -0.102146 11.00000 0.02156 0.04340 = 0.02511 0.00631 0.00453 0.00077 AFIX 43 H27 2 -0.042442 0.888217 -0.115641 11.00000 -1.20000 AFIX 0 C28 1 0.157374 0.819725 -0.041810 11.00000 0.02417 0.02671 = 0.01904 -0.00162 0.00566 -0.00158 AFIX 43 H28 2 0.172899 0.894289 -0.002101 11.00000 -1.20000 AFIX 0 C29 1 0.009791 0.760244 -0.225861 11.00000 0.02634 0.04904 = 0.02396 -0.00269 0.00048 0.00336 AFIX 33 H29A 2 0.004798 0.670064 -0.259708 11.00000 -1.20000 H29B 2 -0.032432 0.770666 -0.208492 11.00000 -1.20000 H29C 2 0.015678 0.853540 -0.254038 11.00000 -1.20000 AFIX 0 C30 1 0.343900 0.794144 -0.081515 11.00000 0.04557 0.02967 = 0.03781 -0.00421 0.02026 -0.00174 AFIX 43 H30 2 0.295297 0.810912 -0.106238 11.00000 -1.20000 AFIX 0 C31 1 0.392102 0.839394 -0.118767 11.00000 0.06903 0.03759 = 0.05349 -0.00185 0.03902 -0.00556 AFIX 43 H31 2 0.377259 0.886186 -0.168156 11.00000 -1.20000 AFIX 0 C32 1 0.462162 0.814990 -0.082539 11.00000 0.06194 0.05890 = 0.07730 -0.00603 0.05067 -0.01167 AFIX 43 H32 2 0.496752 0.845519 -0.106565 11.00000 -1.20000 AFIX 0 C33 1 0.481982 0.746437 -0.011603 11.00000 0.03436 0.06115 = 0.07154 -0.01199 0.02603 -0.00749 AFIX 43 H33 2 0.530511 0.730413 0.013785 11.00000 -1.20000 AFIX 0 C34 1 0.431584 0.700055 0.023589 11.00000 0.02793 0.03045 = 0.04606 -0.01293 0.01557 -0.00452 C35 1 0.445157 0.617212 0.097067 11.00000 0.02364 0.03355 = 0.04065 -0.01306 0.00416 0.00060 C36 1 0.385027 0.578471 0.120326 11.00000 0.02270 0.02329 = 0.02909 -0.01035 0.00209 0.00228 C37 1 0.397352 0.494967 0.188946 11.00000 0.03586 0.03409 = 0.02797 -0.00554 -0.00203 0.00602 AFIX 43 H37 2 0.358447 0.469082 0.207217 11.00000 -1.20000 AFIX 0 C38 1 0.463850 0.448803 0.231071 11.00000 0.04532 0.04496 = 0.03554 -0.00795 -0.01329 0.01054 AFIX 43 H38 2 0.470075 0.391609 0.277228 11.00000 -1.20000 AFIX 0 C39 1 0.521641 0.486015 0.205939 11.00000 0.02924 0.05608 = 0.05438 -0.01166 -0.01631 0.01225 AFIX 43 H39 2 0.567353 0.452651 0.234410 11.00000 -1.20000 AFIX 0 C40 1 0.512832 0.570787 0.140133 11.00000 0.02192 0.05354 = 0.06295 -0.01743 0.00202 0.00168 AFIX 43 H40 2 0.552559 0.598195 0.123618 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM S1 in P2(1)/c REM R1 = 0.0260 for 6080 Fo > 4sig(Fo) and 0.0313 for all 6855 data REM 397 parameters refined using 0 restraints END WGHT 0.0248 3.9414 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 1.770, deepest hole -0.710, 1-sigma level 0.097 Q1 1 0.2954 0.7384 0.0417 11.00000 0.05 1.77 Q2 1 0.2504 0.6377 0.0211 11.00000 0.05 1.46 Q3 1 0.3376 0.6486 0.0721 11.00000 0.05 1.45 Q4 1 0.2966 0.5377 0.0456 11.00000 0.05 1.16 Q5 1 0.2995 0.6412 0.0040 11.00000 0.05 1.15 Q6 1 0.2787 0.6403 0.0886 11.00000 0.05 1.10 Q7 1 0.4622 0.6401 0.2368 11.00000 0.05 0.96 Q8 1 0.0190 0.7315 -0.2708 11.00000 0.05 0.55 Q9 1 -0.0127 0.8773 -0.2288 11.00000 0.05 0.43 Q10 1 -0.0317 0.6890 -0.2180 11.00000 0.05 0.39 Q11 1 0.2323 0.4034 -0.1185 11.00000 0.05 0.38 Q12 1 0.1535 0.6025 -0.1157 11.00000 0.05 0.38 Q13 1 0.3773 1.1521 0.0798 11.00000 0.05 0.37 Q14 1 0.4245 0.6107 0.1311 11.00000 0.05 0.37 Q15 1 0.4415 0.6766 0.0686 11.00000 0.05 0.37 Q16 1 0.4798 0.6186 0.1254 11.00000 0.05 0.35 Q17 1 0.2804 0.8427 0.1458 11.00000 0.05 0.35 Q18 1 0.2369 0.2750 -0.1278 11.00000 0.05 0.35 Q19 1 0.2739 0.8700 0.2060 11.00000 0.05 0.34 Q20 1 0.2623 0.4511 -0.0631 11.00000 0.05 0.34 ; _shelx_res_checksum 82366 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Ir Ir1 0.29220(2) 0.64276(2) 0.04767(2) 0.02005(5) Uani d 1 N N1 0.29261(14) 0.8427(3) 0.11505(15) 0.0229(6) Uani d 1 N N2 0.19761(13) 0.6951(3) -0.03909(15) 0.0221(5) Uani d 1 N N3 0.36253(15) 0.7274(3) -0.01184(16) 0.0278(6) Uani d 1 C C1 0.32224(19) 0.9782(4) 0.10758(19) 0.0292(7) Uani d 1 H H1 0.3448 0.9885 0.0682 0.035 Uiso calc 1 C C2 0.3217(2) 1.1028(4) 0.1537(2) 0.0364(8) Uani d 1 H H2 0.3427 1.1979 0.1459 0.044 Uiso calc 1 C C3 0.2901(2) 1.0878(5) 0.2118(2) 0.0390(9) Uani d 1 H H3 0.2896 1.1721 0.2452 0.047 Uiso calc 1 C C4 0.2595(2) 0.9492(4) 0.2208(2) 0.0343(8) Uani d 1 H H4 0.2379 0.9371 0.2608 0.041 Uiso calc 1 C C5 0.25996(17) 0.8260(4) 0.17116(19) 0.0246(7) Uani d 1 C C6 0.22626(17) 0.6753(4) 0.17108(19) 0.0241(7) Uani d 1 C C7 0.18657(19) 0.6405(4) 0.2211(2) 0.0301(8) Uani d 1 H H7 0.1826 0.7142 0.2585 0.036 Uiso calc 1 C C8 0.15301(19) 0.4997(5) 0.2166(2) 0.0350(8) Uani d 1 H H8 0.1257 0.4762 0.2505 0.042 Uiso calc 1 C C9 0.1596(2) 0.3924(4) 0.1620(2) 0.0342(8) Uani d 1 H H9 0.1371 0.2947 0.1589 0.041 Uiso calc 1 C C10 0.19868(18) 0.4272(4) 0.1123(2) 0.0299(7) Uani d 1 H H10 0.2020 0.3525 0.0751 0.036 Uiso calc 1 C C11 0.23371(16) 0.5691(4) 0.11465(17) 0.0231(6) Uani d 1 C C12 0.17645(17) 0.5849(4) -0.09425(18) 0.0244(7) Uani d 1 C C13 0.22309(17) 0.4510(4) -0.08479(18) 0.0233(6) Uani d 1 C C14 0.28203(16) 0.4536(4) -0.01860(18) 0.0233(7) Uani d 1 C C15 0.32853(18) 0.3276(4) -0.0099(2) 0.0275(7) Uani d 1 H H15 0.3689 0.3247 0.0336 0.033 Uiso calc 1 C C16 0.31741(19) 0.2077(4) -0.0626(2) 0.0310(8) Uani d 1 H H16 0.3504 0.1253 -0.0550 0.037 Uiso calc 1 C C17 0.2591(2) 0.2069(4) -0.1257(2) 0.0312(8) Uani d 1 H H17 0.2515 0.1237 -0.1613 0.037 Uiso calc 1 C C18 0.21153(19) 0.3280(4) -0.13697(19) 0.0280(7) Uani d 1 H H18 0.1709 0.3276 -0.1803 0.034 Uiso calc 1 C C19 0.11442(18) 0.6060(4) -0.1549(2) 0.0294(8) Uani d 1 H H19 0.1004 0.5301 -0.1942 0.035 Uiso calc 1 C C20 0.07314(17) 0.7395(4) -0.15741(18) 0.0259(7) Uani d 1 C C21 0.09467(17) 0.8491(4) -0.09800(19) 0.0239(7) Uani d 1 C C22 0.05436(17) 0.9901(4) -0.09133(17) 0.0249(7) Uani d 1 C C23 0.08800(19) 1.1305(4) -0.0697(2) 0.0306(8) Uani d 1 H H23 0.1374 1.1375 -0.0614 0.037 Uiso calc 1 C C24 0.0506(2) 1.2615(5) -0.0599(2) 0.0373(9) Uani d 1 H H24 0.0746 1.3565 -0.0448 0.045 Uiso calc 1 C C25 -0.0211(2) 1.2533(5) -0.0722(2) 0.0394(9) Uani d 1 H H25 -0.0468 1.3428 -0.0661 0.047 Uiso calc 1 C C26 -0.0557(2) 1.1141(5) -0.0935(2) 0.0367(9) Uani d 1 H H26 -0.1052 1.1082 -0.1022 0.044 Uiso calc 1 C C27 -0.01834(18) 0.9837(5) -0.10215(19) 0.0305(8) Uani d 1 H H27 -0.0424 0.8882 -0.1156 0.037 Uiso calc 1 C C28 0.15737(17) 0.8197(4) -0.04181(18) 0.0234(7) Uani d 1 H H28 0.1729 0.8943 -0.0021 0.028 Uiso calc 1 C C29 0.00979(19) 0.7602(5) -0.2259(2) 0.0345(8) Uani d 1 H H29A 0.0048 0.6701 -0.2597 0.041 Uiso calc 1 H H29B -0.0324 0.7707 -0.2085 0.041 Uiso calc 1 H H29C 0.0157 0.8535 -0.2540 0.041 Uiso calc 1 C C30 0.3439(2) 0.7941(4) -0.0815(2) 0.0360(8) Uani d 1 H H30 0.2953 0.8109 -0.1062 0.043 Uiso calc 1 C C31 0.3921(3) 0.8394(5) -0.1188(3) 0.0489(11) Uani d 1 H H31 0.3773 0.8862 -0.1682 0.059 Uiso calc 1 C C32 0.4622(3) 0.8150(6) -0.0825(3) 0.0596(14) Uani d 1 H H32 0.4968 0.8455 -0.1066 0.072 Uiso calc 1 C C33 0.4820(2) 0.7464(6) -0.0116(3) 0.0534(12) Uani d 1 H H33 0.5305 0.7304 0.0138 0.064 Uiso calc 1 C C34 0.43158(19) 0.7001(4) 0.0236(2) 0.0338(8) Uani d 1 C C35 0.44516(19) 0.6172(4) 0.0971(2) 0.0337(8) Uani d 1 C C36 0.38503(17) 0.5785(4) 0.12033(19) 0.0261(7) Uani d 1 C C37 0.3974(2) 0.4950(4) 0.1889(2) 0.0350(8) Uani d 1 H H37 0.3584 0.4691 0.2072 0.042 Uiso calc 1 C C38 0.4639(2) 0.4488(5) 0.2311(2) 0.0471(11) Uani d 1 H H38 0.4701 0.3916 0.2772 0.057 Uiso calc 1 C C39 0.5216(2) 0.4860(6) 0.2059(3) 0.0525(12) Uani d 1 H H39 0.5674 0.4527 0.2344 0.063 Uiso calc 1 C C40 0.5128(2) 0.5708(5) 0.1401(3) 0.0483(11) Uani d 1 H H40 0.5526 0.5982 0.1236 0.058 Uiso calc 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 Ir1 0.01823(7) 0.02267(7) 0.01843(7) 0.00119(5) 0.00394(5) -0.00203(5) N1 0.0223(14) 0.0243(14) 0.0211(13) 0.0011(11) 0.0049(11) -0.0029(11) N2 0.0186(13) 0.0271(14) 0.0206(13) -0.0020(11) 0.0055(11) 0.0004(11) N3 0.0306(15) 0.0247(15) 0.0309(15) -0.0012(12) 0.0137(13) -0.0080(12) C1 0.0325(18) 0.0304(18) 0.0254(17) -0.0015(15) 0.0093(15) -0.0016(14) C2 0.046(2) 0.0267(18) 0.037(2) -0.0028(16) 0.0114(18) -0.0050(15) C3 0.050(2) 0.032(2) 0.036(2) 0.0037(18) 0.0148(18) -0.0109(16) C4 0.042(2) 0.036(2) 0.0280(18) 0.0034(17) 0.0148(16) -0.0065(15) C5 0.0205(16) 0.0303(18) 0.0212(16) 0.0049(13) 0.0032(13) -0.0002(13) C6 0.0200(16) 0.0286(17) 0.0225(16) 0.0055(13) 0.0041(13) 0.0016(13) C7 0.0276(18) 0.038(2) 0.0260(17) 0.0079(15) 0.0090(14) 0.0017(14) C8 0.0306(19) 0.045(2) 0.0321(19) 0.0012(17) 0.0142(16) 0.0092(16) C9 0.0301(19) 0.033(2) 0.040(2) -0.0039(15) 0.0112(16) 0.0051(16) C10 0.0278(17) 0.0333(19) 0.0283(17) 0.0003(15) 0.0076(14) -0.0035(15) C11 0.0201(15) 0.0285(17) 0.0193(15) 0.0060(14) 0.0034(12) 0.0048(13) C12 0.0264(16) 0.0287(17) 0.0194(15) -0.0038(14) 0.0084(13) 0.0006(13) C13 0.0246(16) 0.0254(17) 0.0211(15) -0.0030(13) 0.0084(13) -0.0005(12) C14 0.0214(15) 0.0269(17) 0.0233(16) -0.0027(13) 0.0093(13) -0.0009(13) C15 0.0264(17) 0.0321(19) 0.0236(17) 0.0010(14) 0.0068(14) -0.0015(13) C16 0.037(2) 0.0231(17) 0.036(2) 0.0037(15) 0.0158(16) -0.0016(15) C17 0.043(2) 0.0247(17) 0.0277(18) -0.0050(16) 0.0133(16) -0.0093(14) C18 0.0310(18) 0.0303(18) 0.0228(17) -0.0074(14) 0.0080(14) -0.0036(13) C19 0.0266(18) 0.0332(19) 0.0254(17) -0.0091(14) 0.0027(14) -0.0098(14) C20 0.0232(16) 0.0369(19) 0.0178(15) -0.0037(14) 0.0063(13) 0.0024(13) C21 0.0198(15) 0.0308(18) 0.0214(16) -0.0021(13) 0.0063(13) 0.0040(13) C22 0.0209(16) 0.0358(19) 0.0167(15) 0.0039(14) 0.0034(12) 0.0048(13) C23 0.0271(18) 0.036(2) 0.0272(18) 0.0018(15) 0.0056(15) 0.0054(14) C24 0.045(2) 0.035(2) 0.031(2) 0.0041(17) 0.0082(17) 0.0058(15) C25 0.044(2) 0.043(2) 0.031(2) 0.0192(19) 0.0109(17) 0.0076(17) C26 0.0248(18) 0.058(3) 0.0265(18) 0.0140(17) 0.0066(15) 0.0092(17) C27 0.0216(17) 0.043(2) 0.0251(17) 0.0008(15) 0.0045(14) 0.0063(15) C28 0.0242(16) 0.0267(17) 0.0190(15) -0.0016(13) 0.0057(13) -0.0016(12) C29 0.0263(18) 0.049(2) 0.0240(18) 0.0034(16) 0.0005(14) -0.0027(15) C30 0.046(2) 0.0297(19) 0.038(2) -0.0017(17) 0.0203(18) -0.0042(16) C31 0.069(3) 0.038(2) 0.053(3) -0.006(2) 0.039(3) -0.0018(19) C32 0.062(3) 0.059(3) 0.077(4) -0.012(2) 0.051(3) -0.006(3) C33 0.034(2) 0.061(3) 0.072(3) -0.007(2) 0.026(2) -0.012(2) C34 0.0279(18) 0.0304(19) 0.046(2) -0.0045(15) 0.0156(17) -0.0129(17) C35 0.0236(17) 0.034(2) 0.041(2) 0.0006(14) 0.0042(16) -0.0131(15) C36 0.0227(16) 0.0233(16) 0.0291(17) 0.0023(14) 0.0021(13) -0.0104(14) C37 0.036(2) 0.034(2) 0.0280(19) 0.0060(16) -0.0020(15) -0.0055(15) C38 0.045(2) 0.045(2) 0.036(2) 0.011(2) -0.0133(18) -0.0080(18) C39 0.029(2) 0.056(3) 0.054(3) 0.012(2) -0.0163(19) -0.012(2) C40 0.0219(19) 0.054(3) 0.063(3) 0.0017(19) 0.0020(18) -0.017(2) 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' Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C14 Ir1 C36 94.78(13) y C14 Ir1 C11 97.37(13) y C36 Ir1 C11 95.40(13) y C14 Ir1 N1 174.67(11) y C36 Ir1 N1 89.78(12) y C11 Ir1 N1 79.41(12) y C14 Ir1 N2 79.27(12) y C36 Ir1 N2 173.22(11) y C11 Ir1 N2 88.63(11) y N1 Ir1 N2 96.33(11) y C14 Ir1 N3 86.75(11) y C36 Ir1 N3 79.51(13) y C11 Ir1 N3 173.73(12) y N1 Ir1 N3 96.81(10) y N2 Ir1 N3 96.80(11) y C1 N1 C5 119.1(3) ? C1 N1 Ir1 125.9(2) ? C5 N1 Ir1 115.0(2) ? C28 N2 C12 119.0(3) ? C28 N2 Ir1 126.3(2) ? C12 N2 Ir1 114.6(2) ? C30 N3 C34 119.3(3) ? C30 N3 Ir1 125.8(2) ? C34 N3 Ir1 114.8(2) ? N1 C1 C2 123.3(3) ? N1 C1 H1 118.4 ? C2 C1 H1 118.4 ? C1 C2 C3 118.7(4) ? C1 C2 H2 120.7 ? C3 C2 H2 120.7 ? C4 C3 C2 119.1(3) ? C4 C3 H3 120.5 ? C2 C3 H3 120.5 ? C3 C4 C5 120.2(3) ? C3 C4 H4 119.9 ? C5 C4 H4 119.9 ? N1 C5 C4 119.6(3) ? N1 C5 C6 114.1(3) ? C4 C5 C6 126.3(3) ? C7 C6 C11 121.9(3) ? C7 C6 C5 122.2(3) ? C11 C6 C5 115.8(3) ? C8 C7 C6 120.3(3) ? C8 C7 H7 119.9 ? C6 C7 H7 119.9 ? C7 C8 C9 119.3(3) ? C7 C8 H8 120.4 ? C9 C8 H8 120.4 ? C10 C9 C8 120.4(3) ? C10 C9 H9 119.8 ? C8 C9 H9 119.8 ? C9 C10 C11 122.4(3) ? C9 C10 H10 118.8 ? C11 C10 H10 118.8 ? C10 C11 C6 115.8(3) ? C10 C11 Ir1 128.7(2) ? C6 C11 Ir1 115.5(2) ? N2 C12 C19 120.0(3) ? N2 C12 C13 114.7(3) ? C19 C12 C13 125.2(3) ? C18 C13 C14 121.4(3) ? C18 C13 C12 123.2(3) ? C14 C13 C12 115.3(3) ? C15 C14 C13 116.0(3) ? C15 C14 Ir1 127.9(2) ? C13 C14 Ir1 116.0(2) ? C16 C15 C14 122.2(3) ? C16 C15 H15 118.9 ? C14 C15 H15 118.9 ? C17 C16 C15 120.6(3) ? C17 C16 H16 119.7 ? C15 C16 H16 119.7 ? C16 C17 C18 119.6(3) ? C16 C17 H17 120.2 ? C18 C17 H17 120.2 ? C17 C18 C13 120.2(3) ? C17 C18 H18 119.9 ? C13 C18 H18 119.9 ? C12 C19 C20 120.1(3) ? C12 C19 H19 120.0 ? C20 C19 H19 120.0 ? C21 C20 C19 118.8(3) ? C21 C20 C29 123.4(3) ? C19 C20 C29 117.7(3) ? C28 C21 C20 116.8(3) ? C28 C21 C22 118.8(3) ? C20 C21 C22 124.4(3) ? C23 C22 C27 117.8(3) ? C23 C22 C21 121.1(3) ? C27 C22 C21 120.9(3) ? C22 C23 C24 121.2(3) ? C22 C23 H23 119.4 ? C24 C23 H23 119.4 ? C25 C24 C23 120.1(4) ? C25 C24 H24 120.0 ? C23 C24 H24 120.0 ? C24 C25 C26 119.7(4) ? C24 C25 H25 120.2 ? C26 C25 H25 120.2 ? C27 C26 C25 120.2(3) ? C27 C26 H26 119.9 ? C25 C26 H26 119.9 ? C26 C27 C22 121.0(4) ? C26 C27 H27 119.5 ? C22 C27 H27 119.5 ? N2 C28 C21 125.2(3) ? N2 C28 H28 117.4 ? C21 C28 H28 117.4 ? C20 C29 H29A 109.5 ? C20 C29 H29B 109.5 ? H29A C29 H29B 109.5 ? C20 C29 H29C 109.5 ? H29A C29 H29C 109.5 ? H29B C29 H29C 109.5 ? N3 C30 C31 122.9(4) ? N3 C30 H30 118.5 ? C31 C30 H30 118.5 ? C32 C31 C30 118.1(4) ? C32 C31 H31 120.9 ? C30 C31 H31 120.9 ? C33 C32 C31 119.7(4) ? C33 C32 H32 120.2 ? C31 C32 H32 120.2 ? C32 C33 C34 120.5(4) ? C32 C33 H33 119.8 ? C34 C33 H33 119.8 ? N3 C34 C33 119.5(4) ? N3 C34 C35 114.3(3) ? C33 C34 C35 126.1(4) ? C40 C35 C36 121.3(4) ? C40 C35 C34 122.8(4) ? C36 C35 C34 115.9(3) ? C37 C36 C35 116.2(3) ? C37 C36 Ir1 128.3(3) ? C35 C36 Ir1 115.5(3) ? C38 C37 C36 122.5(4) ? C38 C37 H37 118.8 ? C36 C37 H37 118.8 ? C37 C38 C39 119.9(4) ? C37 C38 H38 120.0 ? C39 C38 H38 120.0 ? C40 C39 C38 120.1(4) ? C40 C39 H39 120.0 ? C38 C39 H39 120.0 ? C39 C40 C35 120.1(4) ? C39 C40 H40 120.0 ? C35 C40 H40 120.0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Ir1 C14 2.006(3) y Ir1 C36 2.010(3) y Ir1 C11 2.010(3) y Ir1 N1 2.117(3) y Ir1 N2 2.122(3) y Ir1 N3 2.125(3) y N1 C1 1.335(4) ? N1 C5 1.363(4) ? N2 C28 1.333(4) ? N2 C12 1.359(4) ? N3 C30 1.342(5) ? N3 C34 1.356(5) ? C1 C2 1.367(5) ? C1 H1 0.9500 ? C2 C3 1.379(5) ? C2 H2 0.9500 ? C3 C4 1.375(5) ? C3 H3 0.9500 ? C4 C5 1.396(5) ? C4 H4 0.9500 ? C5 C6 1.465(5) ? C6 C7 1.395(5) ? C6 C11 1.415(5) ? C7 C8 1.379(5) ? C7 H7 0.9500 ? C8 C9 1.390(5) ? C8 H8 0.9500 ? C9 C10 1.383(5) ? C9 H9 0.9500 ? C10 C11 1.404(5) ? C10 H10 0.9500 ? C12 C19 1.407(5) ? C12 C13 1.460(5) ? C13 C18 1.399(4) ? C13 C14 1.415(4) ? C14 C15 1.406(5) ? C15 C16 1.385(5) ? C15 H15 0.9500 ? C16 C17 1.374(5) ? C16 H16 0.9500 ? C17 C18 1.385(5) ? C17 H17 0.9500 ? C18 H18 0.9500 ? C19 C20 1.408(5) ? C19 H19 0.9500 ? C20 C21 1.407(5) ? C20 C29 1.502(5) ? C21 C28 1.386(5) ? C21 C22 1.482(5) ? C22 C23 1.386(5) ? C22 C27 1.399(4) ? C23 C24 1.393(5) ? C23 H23 0.9500 ? C24 C25 1.376(5) ? C24 H24 0.9500 ? C25 C26 1.383(6) ? C25 H25 0.9500 ? C26 C27 1.382(5) ? C26 H26 0.9500 ? C27 H27 0.9500 ? C28 H28 0.9500 ? C29 H29A 0.9800 ? C29 H29B 0.9800 ? C29 H29C 0.9800 ? C30 C31 1.377(5) ? C30 H30 0.9500 ? C31 C32 1.372(7) ? C31 H31 0.9500 ? C32 C33 1.369(7) ? C32 H32 0.9500 ? C33 C34 1.391(5) ? C33 H33 0.9500 ? C34 C35 1.469(6) ? C35 C40 1.403(5) ? C35 C36 1.415(5) ? C36 C37 1.399(5) ? C37 C38 1.379(5) ? C37 H37 0.9500 ? C38 C39 1.388(7) ? C38 H38 0.9500 ? C39 C40 1.369(7) ? C39 H39 0.9500 ? C40 H40 0.9500 ? 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 C29 H29A Cg1 2_544 0.98 2.89 3.589(4) 136 y C39 H39 Cg2 2_645 0.95 2.89 3.796(5) 160 y 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 C5 N1 C1 C2 0.0(5) Ir1 N1 C1 C2 -179.0(3) N1 C1 C2 C3 1.2(6) C1 C2 C3 C4 -0.9(6) C2 C3 C4 C5 -0.5(6) C1 N1 C5 C4 -1.5(5) Ir1 N1 C5 C4 177.6(3) C1 N1 C5 C6 176.9(3) Ir1 N1 C5 C6 -4.0(4) C3 C4 C5 N1 1.7(5) C3 C4 C5 C6 -176.5(4) N1 C5 C6 C7 -175.9(3) C4 C5 C6 C7 2.4(5) N1 C5 C6 C11 1.3(4) C4 C5 C6 C11 179.6(3) C11 C6 C7 C8 -0.1(5) C5 C6 C7 C8 176.9(3) C6 C7 C8 C9 0.4(5) C7 C8 C9 C10 -0.7(6) C8 C9 C10 C11 0.7(6) C9 C10 C11 C6 -0.3(5) C9 C10 C11 Ir1 -179.5(3) C7 C6 C11 C10 0.1(5) C5 C6 C11 C10 -177.2(3) C7 C6 C11 Ir1 179.3(3) C5 C6 C11 Ir1 2.1(4) C28 N2 C12 C19 2.6(4) Ir1 N2 C12 C19 179.9(2) C28 N2 C12 C13 -178.2(3) Ir1 N2 C12 C13 -1.0(3) N2 C12 C13 C18 -177.8(3) C19 C12 C13 C18 1.2(5) N2 C12 C13 C14 1.9(4) C19 C12 C13 C14 -179.1(3) C18 C13 C14 C15 1.5(4) C12 C13 C14 C15 -178.2(3) C18 C13 C14 Ir1 177.8(2) C12 C13 C14 Ir1 -1.9(3) C13 C14 C15 C16 -0.2(5) Ir1 C14 C15 C16 -176.0(3) C14 C15 C16 C17 -0.9(5) C15 C16 C17 C18 0.7(5) C16 C17 C18 C13 0.5(5) C14 C13 C18 C17 -1.7(5) C12 C13 C18 C17 178.0(3) N2 C12 C19 C20 -1.7(5) C13 C12 C19 C20 179.3(3) C12 C19 C20 C21 -0.8(5) C12 C19 C20 C29 176.5(3) C19 C20 C21 C28 2.3(4) C29 C20 C21 C28 -174.9(3) C19 C20 C21 C22 -176.6(3) C29 C20 C21 C22 6.2(5) C28 C21 C22 C23 42.5(4) C20 C21 C22 C23 -138.7(3) C28 C21 C22 C27 -133.6(3) C20 C21 C22 C27 45.3(4) C27 C22 C23 C24 -0.8(5) C21 C22 C23 C24 -177.0(3) C22 C23 C24 C25 -0.4(5) C23 C24 C25 C26 0.7(5) C24 C25 C26 C27 0.2(5) C25 C26 C27 C22 -1.4(5) C23 C22 C27 C26 1.7(5) C21 C22 C27 C26 177.9(3) C12 N2 C28 C21 -1.1(5) Ir1 N2 C28 C21 -178.0(2) C20 C21 C28 N2 -1.4(5) C22 C21 C28 N2 177.5(3) C34 N3 C30 C31 -1.2(5) Ir1 N3 C30 C31 -176.5(3) N3 C30 C31 C32 -0.1(6) C30 C31 C32 C33 0.4(7) C31 C32 C33 C34 0.6(7) C30 N3 C34 C33 2.2(5) Ir1 N3 C34 C33 178.0(3) C30 N3 C34 C35 -176.1(3) Ir1 N3 C34 C35 -0.3(4) C32 C33 C34 N3 -2.0(6) C32 C33 C34 C35 176.1(4) N3 C34 C35 C40 176.4(3) C33 C34 C35 C40 -1.8(6) N3 C34 C35 C36 -0.2(5) C33 C34 C35 C36 -178.3(4) C40 C35 C36 C37 1.3(5) C34 C35 C36 C37 177.9(3) C40 C35 C36 Ir1 -176.1(3) C34 C35 C36 Ir1 0.5(4) C35 C36 C37 C38 -1.6(5) Ir1 C36 C37 C38 175.4(3) C36 C37 C38 C39 0.4(6) C37 C38 C39 C40 1.1(7) C38 C39 C40 C35 -1.4(7) C36 C35 C40 C39 0.2(6) C34 C35 C40 C39 -176.2(4) _cod_database_fobs_code 2241941