#------------------------------------------------------------------------------ #$Date: 2022-11-08 19:23:43 +0000 (Tue, 08 Nov 2022) $ #$Revision: 279108 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/42/2244207.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_2244207 loop_ _publ_author_name 'Krebs, Christoph' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-\kN)tetrakis(3-methylpyridine-\kN)nickel(II) ; _journal_coeditor_code HB8036 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 993 _journal_page_last 998 _journal_paper_doi 10.1107/S2056989022008891 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac '[Ni (N C S )2 (C6 H7 N)4], 2C2 H6 O' _chemical_formula_moiety 'C26 H28 N6 Ni S2, 2(C2 H6 O)' _chemical_formula_sum 'C30 H40 N6 Ni O2 S2' _chemical_formula_weight 639.51 _chemical_name_systematic ; Bis(isothiocyanato-\kN)tetrakis(3-methylpyridine-\kN)\ nickel(II) ethanol disolvate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3-ac4 (compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214) ; _cell_angle_alpha 90 _cell_angle_beta 97.4480(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.57630(10) _cell_length_b 11.61790(10) _cell_length_c 15.89980(10) _cell_measurement_reflns_used 28027 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 79.3720 _cell_measurement_theta_min 4.4840 _cell_volume 3402.51(4) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2021) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2021) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 1999) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_av_unetI/netI 0.0065 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 36997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.679 _diffrn_reflns_theta_min 4.500 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.242 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85661 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2021) ; _exptl_crystal_colour 'light purple' _exptl_crystal_density_diffrn 1.248 _exptl_crystal_description block _exptl_crystal_F_000 1352 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.437 _refine_diff_density_min -0.381 _refine_ls_extinction_coef 0.00015(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL-2016/6 (Sheldrick 2015b) ; _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 213 _refine_ls_number_reflns 3672 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0360 _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^)+(0.0454P)^2^+3.9194P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0973 _refine_ls_wR_factor_ref 0.0976 _reflns_number_gt 3589 _reflns_number_total 3672 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file hb8036sup1.cif _cod_data_source_block 1 _cod_database_code 2244207 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; 0 0 -1 0.12 0.04 0 0 -1 0.09 0.05 0 0 1 0.01 0.05 0 0 -2 986.24 9.89 0 0 -2 1010.06 9.84 0 0 2 1010.32 9.97 0 0 -3 0.06 0.13 0 0 -3 0.05 0.12 0 0 -3 0.14 0.16 0 0 3 0.08 0.16 0 0 -4 4790.82 46.04 0 0 -4 4824.90 46.31 0 0 4 4781.65 46.25 0 0 -5 0.04 0.18 0 0 -5 0.21 0.23 0 0 5 0.22 0.21 0 0 -6 451.57 5.23 0 0 -6 463.71 5.63 0 0 -6 447.37 5.67 0 0 6 457.60 5.53 0 0 7 0.09 0.30 0 0 -7 0.08 0.20 0 0 -7 0.10 0.25 0 0 -7 0.10 0.28 0 0 7 0.13 0.23 0 0 -8 522.26 6.12 0 0 8 523.78 6.83 0 0 -8 491.13 6.66 0 0 -8 507.38 6.76 0 0 8 506.55 6.52 0 0 9 0.17 0.32 0 0 9 0.05 0.33 0 0 -9 0.60 0.26 0 0 -9 0.09 0.33 0 0 9 0.12 0.29 0 0 -9 0.05 0.34 0 0 10 10.41 0.91 0 0 10 11.46 0.90 0 0 -10 12.95 0.96 0 0 10 13.86 0.90 0 0 10 14.49 0.53 0 0 -10 14.16 0.50 0 0 -10 13.93 0.97 0 0 10 14.96 0.55 0 0 11 0.10 0.37 0 0 11 0.03 0.37 0 0 -11 0.07 0.40 0 0 11 0.23 0.23 0 0 -11 0.21 0.21 0 0 -11 0.15 0.40 0 0 11 0.26 0.24 0 0 12 924.83 12.00 0 0 12 886.28 11.67 0 0 -12 903.47 9.42 0 0 12 913.07 9.49 0 0 -12 835.90 11.70 0 0 12 860.95 11.18 0 0 -12 907.78 11.68 0 0 12 903.79 9.56 0 0 13 0.28 0.45 0 0 13 0.11 0.43 0 0 13 0.04 0.26 0 0 -13 0.02 0.24 0 0 13 0.24 0.26 0 0 13 0.22 0.51 0 0 -13 0.04 0.37 0 0 13 -0.01 0.24 0 0 13 0.12 0.23 0 0 -13 0.26 0.28 0 0 13 0.18 0.30 0 0 14 409.65 4.94 0 0 14 416.52 7.21 0 0 14 389.68 6.74 0 0 -14 412.11 4.79 0 0 14 403.00 4.83 0 0 14 413.84 7.43 0 0 14 408.09 4.81 0 0 -14 399.74 4.86 0 0 14 401.67 4.93 0 0 -14 384.40 6.73 0 0 14 391.39 4.70 0 0 15 0.12 0.26 0 0 15 -0.17 0.27 0 0 15 0.10 0.27 0 0 15 0.62 0.31 0 0 -15 -0.01 0.28 0 0 15 0.04 0.23 0 0 -15 0.57 0.26 0 0 16 3.32 0.35 0 0 -16 4.50 0.42 0 0 -16 3.30 0.33 0 0 16 3.59 0.35 0 0 -16 3.05 0.35 0 0 16 3.16 0.39 0 0 16 3.47 0.40 0 0 -17 -0.11 0.21 0 0 -17 0.39 0.22 0 0 17 0.14 0.26 0 0 17 -0.05 0.22 0 0 17 0.10 0.27 0 0 -17 0.10 0.24 0 0 -18 5.87 0.31 0 0 -18 6.25 0.30 0 0 18 5.33 0.31 0 0 -18 6.29 0.36 0 0 19 0.08 0.16 0 0 -19 -0.01 0.12 0 0 -19 -0.02 0.14 0 0 20 67.11 0.84 0 0 20 61.55 0.82 0 2 0 126.62 1.71 0 2 0 125.76 1.60 0 -2 0 125.63 1.70 0 2 0 126.85 1.73 0 -2 0 123.38 1.51 0 2 -1 122.54 1.70 0 -2 1 119.90 1.65 0 2 1 120.65 1.69 0 -2 -1 120.37 1.61 0 -2 1 113.24 1.65 0 -2 1 112.50 1.59 0 2 -1 125.06 1.61 0 -2 1 119.28 1.55 0 2 1 123.78 1.71 0 -2 -2 2003.42 19.04 0 2 2 1926.50 19.06 0 -2 2 1942.57 18.84 0 2 -2 1900.87 18.63 0 -2 -2 1909.26 19.03 0 -2 2 1893.73 19.04 0 -2 2 1895.42 18.99 0 2 -2 1984.56 18.93 0 -2 2 1904.98 18.65 0 2 2 1931.35 19.04 0 -2 -2 1945.19 19.12 0 2 -3 422.88 4.47 0 -2 3 409.18 4.52 0 2 3 413.61 4.88 0 2 -3 414.37 4.32 0 2 -3 432.52 4.77 0 -2 3 409.23 4.33 0 2 3 409.07 4.85 0 -2 -3 420.83 4.89 0 -2 3 421.70 4.83 0 -2 -3 425.33 4.84 0 2 -4 59.12 1.10 0 -2 4 59.56 1.07 0 -2 4 70.70 1.40 0 -2 4 65.81 0.96 0 2 4 58.67 1.26 0 -2 -4 61.91 1.35 0 2 -4 62.39 1.30 0 -2 -4 55.77 1.24 0 -2 4 57.62 1.29 0 2 -5 460.95 5.25 0 -2 5 454.10 5.03 0 2 5 448.15 5.48 0 -2 5 463.10 5.60 0 2 -5 473.52 5.59 0 -2 -5 456.10 5.45 0 -2 5 464.30 5.62 0 -2 -6 113.21 2.28 0 -2 6 111.38 1.70 0 2 -6 115.99 1.98 0 2 6 115.05 2.12 0 2 -6 113.88 2.19 0 -2 6 118.68 2.21 0 -2 -6 109.71 2.15 0 -2 -6 111.61 2.04 0 -2 6 111.09 2.18 0 2 -7 91.68 1.89 0 -2 -7 94.23 2.21 0 -2 7 93.81 1.55 0 -2 7 94.12 2.08 0 2 7 94.25 2.02 0 2 -7 96.02 2.13 0 -2 -7 94.98 1.92 0 -2 -7 96.84 2.05 0 -2 7 97.63 2.19 0 -2 -8 743.68 9.24 0 2 -8 735.93 8.65 0 -2 8 738.27 9.14 0 -2 -8 736.12 8.57 0 -2 -8 723.82 8.82 0 2 8 742.87 8.87 0 -2 8 740.17 8.97 0 2 -8 756.47 9.10 0 -2 -9 162.33 3.33 0 -2 9 156.37 3.19 0 2 9 163.39 3.18 0 2 -9 166.02 3.36 0 -2 9 161.43 2.16 0 -2 -9 162.56 3.38 0 2 -9 154.81 2.99 0 -2 -9 162.23 3.09 0 -2 9 163.95 3.50 0 -2 9 163.48 3.36 0 2 9 158.41 2.98 0 2 9 157.36 2.16 0 2 10 6.48 0.39 0 2 -10 6.95 0.35 0 -2 10 6.11 0.35 0 2 -10 6.55 0.74 0 -2 -10 6.18 0.74 0 2 10 6.03 0.66 0 -2 10 6.57 0.39 0 2 -10 7.15 0.67 0 -2 -10 6.37 0.74 0 -2 10 7.93 0.84 0 -2 -10 8.23 0.71 0 2 10 10.22 0.88 0 2 10 8.59 0.70 0 -2 10 9.74 0.86 0 2 10 6.44 0.41 0 -2 -11 76.46 1.39 0 2 -11 74.20 1.26 0 2 11 74.82 2.24 0 2 -11 77.51 2.47 0 -2 -11 74.93 2.43 0 -2 11 75.18 1.41 0 2 11 77.12 1.39 0 -2 -11 76.03 2.47 0 2 -11 75.38 2.19 0 2 11 72.70 2.10 0 -2 11 77.36 2.58 0 -2 11 71.56 2.41 0 2 11 72.75 2.44 0 -2 -11 70.59 2.08 0 2 11 76.90 1.45 0 -2 11 72.94 1.42 0 -2 -12 199.87 2.73 0 2 -12 193.20 2.56 0 -2 12 194.34 2.75 0 2 12 197.99 2.72 0 2 -12 189.19 4.28 0 -2 -12 195.60 4.34 0 -2 -12 201.17 4.43 0 -2 12 195.64 2.80 0 2 12 196.42 2.80 0 -2 12 191.58 4.37 0 2 12 194.30 4.41 0 -2 12 190.70 4.45 0 2 13 5.34 0.82 0 -2 13 7.44 0.97 0 -2 -13 7.13 0.92 0 -2 -13 7.45 0.52 0 -2 13 8.84 0.54 0 2 13 8.48 0.54 0 2 -13 8.31 0.43 0 -2 -13 8.46 0.50 0 2 13 7.65 0.47 0 -2 13 7.64 0.50 0 -2 -13 7.48 0.91 0 2 -13 7.93 0.94 0 -2 13 7.15 0.49 0 2 13 7.47 0.48 0 -2 13 6.78 0.92 0 2 13 7.33 0.93 0 -2 13 6.18 0.90 0 2 -13 8.38 0.50 0 -2 13 7.60 0.51 0 2 13 7.73 0.48 0 2 -14 470.70 5.46 0 -2 -14 459.13 5.47 0 -2 14 465.54 5.49 0 2 14 462.99 5.43 0 -2 14 469.14 5.54 0 -2 14 467.21 5.58 0 2 14 466.21 5.57 0 -2 -14 469.16 5.53 0 2 14 465.04 5.44 0 2 14 475.94 5.55 0 -2 14 484.70 5.57 0 2 -15 2.84 0.38 0 -2 -15 3.02 0.38 0 -2 15 2.65 0.36 0 2 15 2.26 0.34 0 2 15 2.71 0.32 0 -2 15 2.61 0.37 0 -2 15 2.70 0.36 0 2 15 3.00 0.38 0 2 -15 2.70 0.34 0 -2 -15 2.58 0.35 0 -2 15 2.18 0.38 0 2 15 2.82 0.40 0 2 15 2.45 0.33 0 -2 16 52.17 1.13 0 2 16 50.49 1.09 0 2 -16 51.97 1.14 0 -2 16 51.30 1.17 0 -2 -16 52.73 1.15 0 2 16 53.04 1.21 0 2 -16 49.41 1.07 0 -2 -16 49.85 1.13 0 2 16 50.63 1.16 0 -2 16 51.47 1.17 0 -2 17 0.24 0.21 0 -2 -17 0.40 0.24 0 -2 17 0.34 0.26 0 -2 17 0.19 0.26 0 2 17 0.10 0.24 0 2 17 0.59 0.27 0 -2 -17 0.27 0.24 0 2 -17 0.58 0.25 0 2 -18 19.37 0.55 0 -2 -18 17.99 0.54 0 2 18 19.53 0.58 0 -2 -18 18.73 0.55 0 -2 18 15.96 0.54 0 2 18 16.07 0.52 0 -2 18 15.36 0.52 0 -2 18 15.68 0.50 0 -2 -19 9.88 0.31 0 -2 19 10.10 0.34 0 2 19 11.03 0.35 0 -2 19 10.82 0.34 0 -4 0 2512.38 24.75 0 4 0 2571.73 25.45 0 -4 0 2540.30 25.30 0 -4 0 2534.35 25.45 0 -4 0 2518.15 24.83 0 4 0 2611.59 25.40 0 -4 -1 6.72 0.50 0 -4 1 7.62 0.46 0 4 1 7.40 0.52 0 4 -1 7.58 0.44 0 -4 1 7.27 0.50 0 4 1 7.19 0.51 0 4 -1 8.31 0.53 0 -4 -1 7.88 0.42 0 -4 1 6.15 0.38 0 -4 1 6.06 0.48 0 4 -1 7.95 0.53 0 -4 2 425.94 4.55 0 4 2 421.63 4.52 0 -4 -2 464.47 5.37 0 -4 2 475.30 5.50 0 4 2 476.61 5.62 0 4 -2 477.86 5.61 0 -4 -2 446.53 5.65 0 -4 2 478.27 5.58 0 -4 2 465.21 5.35 0 -4 -2 446.53 5.60 0 -4 2 469.40 5.24 0 4 2 482.79 5.67 0 4 -2 478.44 5.35 0 4 3 620.28 7.44 0 -4 3 631.02 7.16 0 -4 -3 637.37 7.29 0 4 -3 625.67 7.39 0 4 -3 606.47 6.71 0 -4 3 645.17 7.41 0 -4 3 638.03 7.30 0 -4 -3 642.74 7.50 0 4 -3 627.51 7.17 0 -4 3 624.49 6.83 0 4 3 624.13 7.42 0 -4 4 19.24 0.75 0 4 4 17.54 0.86 0 -4 -4 17.76 0.84 0 4 -4 18.71 0.86 0 4 -4 17.88 0.56 0 -4 -4 15.62 0.82 0 -4 4 16.70 0.82 0 -4 4 16.07 0.80 0 4 -4 18.23 0.78 0 -4 -4 18.84 0.90 0 -4 4 17.74 0.58 0 -4 5 111.87 2.01 0 4 5 117.68 2.43 0 -4 -5 109.93 2.35 0 -4 -5 117.13 2.39 0 -4 5 120.44 2.46 0 -4 5 122.77 2.41 0 4 5 110.41 2.27 0 4 -5 118.63 2.28 0 -4 -5 114.04 2.46 0 -4 5 104.95 1.59 0 -4 6 823.69 9.17 0 -4 -6 814.87 10.06 0 -4 6 859.82 10.20 0 -4 6 853.66 10.00 0 -4 -6 851.44 9.94 0 4 -6 871.90 9.88 0 4 6 834.48 9.86 0 -4 -7 6.62 0.68 0 -4 7 6.46 0.44 0 -4 -7 6.60 0.67 0 -4 -7 6.30 0.62 0 -4 7 6.18 0.70 0 -4 7 6.62 0.65 0 4 7 6.70 0.60 0 4 -7 7.31 0.64 0 4 -8 970.33 11.54 0 4 8 958.48 11.45 0 -4 8 970.59 9.92 0 -4 -8 956.29 9.84 0 -4 -8 960.13 11.83 0 -4 -8 970.56 11.70 0 -4 8 986.35 12.06 0 -4 8 971.38 11.76 0 -4 -8 963.24 11.42 0 -4 8 967.17 11.68 0 4 8 966.36 9.81 0 4 -9 14.30 0.99 0 4 9 12.34 0.90 0 4 9 12.59 0.49 0 4 9 12.13 0.49 0 -4 9 12.50 0.49 0 4 -9 11.81 0.44 0 -4 9 15.80 1.15 0 -4 9 16.17 1.09 0 -4 -9 16.37 1.00 0 -4 -9 17.75 1.09 0 -4 -9 12.42 0.50 0 -4 9 12.31 0.53 0 4 10 16.41 0.65 0 -4 -10 14.60 0.55 0 -4 10 14.88 0.60 0 4 10 13.58 0.98 0 4 -10 14.56 1.07 0 4 10 17.23 0.61 0 -4 10 14.77 0.55 0 4 -10 16.46 0.55 0 -4 10 9.61 0.90 0 4 10 9.76 0.89 0 -4 10 11.63 1.08 0 -4 -10 11.15 0.88 0 -4 10 13.98 1.09 0 -4 -10 11.59 0.95 0 4 11 203.47 2.84 0 4 -11 201.86 2.67 0 -4 11 199.70 2.68 0 4 11 207.30 2.77 0 -4 11 205.40 2.82 0 -4 -11 200.48 2.65 0 4 11 196.54 4.09 0 -4 -11 197.08 4.28 0 4 -11 200.02 4.31 0 -4 -11 198.51 4.19 0 4 11 188.29 4.13 0 -4 11 199.27 4.32 0 -4 12 5.88 0.42 0 4 12 6.03 0.42 0 4 12 5.95 0.85 0 -4 -12 5.59 0.77 0 -4 12 5.72 0.85 0 4 12 5.17 0.77 0 4 12 5.77 0.45 0 -4 -12 6.31 0.91 0 -4 -12 6.30 0.47 0 4 12 6.96 0.50 0 4 -12 7.11 0.44 0 4 12 6.32 0.45 0 -4 12 6.15 0.40 0 -4 12 5.68 0.45 0 -4 -12 6.34 0.39 0 -4 -12 6.81 0.85 0 4 -12 7.83 0.91 0 -4 12 6.30 0.45 0 4 12 6.34 0.45 0 -4 13 23.25 0.76 0 4 13 23.04 0.75 0 -4 13 21.72 0.78 0 4 13 21.65 0.75 0 4 13 20.58 0.76 0 -4 13 24.00 0.85 0 4 13 20.60 0.79 0 -4 -13 21.26 0.80 0 -4 13 21.57 0.75 0 4 -13 22.50 0.73 0 4 -14 79.03 1.45 0 -4 -14 76.80 1.54 0 -4 14 78.43 1.55 0 4 14 78.38 1.49 0 4 14 76.84 1.53 0 -4 14 84.53 1.65 0 4 14 77.13 1.58 0 -4 -14 76.11 1.56 0 -4 -14 76.54 1.56 0 4 14 86.27 1.52 0 -4 14 85.14 1.53 0 -4 14 79.56 1.49 0 -4 -15 0.39 0.30 0 -4 15 0.12 0.26 0 4 15 0.15 0.24 0 4 15 0.07 0.25 0 -4 15 0.31 0.30 0 4 15 0.17 0.30 0 -4 -15 -0.05 0.31 0 4 -15 0.32 0.24 0 -4 15 0.23 0.25 0 4 15 -0.06 0.25 0 -4 -16 9.07 0.49 0 -4 16 8.28 0.45 0 4 16 8.95 0.50 0 -4 -16 8.06 0.49 0 4 -16 8.28 0.41 0 -4 16 8.91 0.51 0 -4 16 8.71 0.47 0 4 16 8.56 0.44 0 4 16 8.59 0.43 0 -4 16 8.00 0.43 0 -4 -17 3.21 0.29 0 4 -17 2.86 0.25 0 -4 -17 3.08 0.31 0 -4 17 3.29 0.33 0 -4 17 3.14 0.29 0 -4 -17 3.01 0.31 0 4 17 3.41 0.31 0 4 17 3.29 0.27 0 -4 -18 27.92 0.63 0 -4 18 27.29 0.64 0 -4 18 27.16 0.65 0 4 18 29.08 0.65 0 -4 -18 28.76 0.63 0 -4 -18 28.71 0.61 0 -4 -19 28.59 0.48 0 -4 -19 26.52 0.46 0 6 0 3243.34 31.85 0 6 0 3179.40 31.92 0 -6 0 3179.53 31.60 0 -6 0 3137.14 31.79 0 6 1 122.06 2.64 0 -6 -1 117.75 2.12 0 6 -1 120.99 2.62 0 -6 1 109.77 1.81 0 -6 -1 119.06 2.58 0 6 1 119.22 2.63 0 6 -1 116.46 2.65 0 -6 1 116.74 2.38 0 -6 -1 124.28 2.67 0 -6 1 124.84 2.13 0 -6 1 127.54 2.64 0 6 2 523.77 6.88 0 6 -2 511.04 6.83 0 -6 -2 489.88 6.22 0 6 2 500.31 6.93 0 -6 2 490.84 6.30 0 6 -2 494.07 6.29 0 6 -2 511.48 6.89 0 -6 -2 502.27 6.82 0 -6 2 529.12 6.83 0 -6 2 495.50 6.19 0 -6 3 93.01 1.94 0 6 3 94.13 2.38 0 6 -3 92.00 2.06 0 -6 -3 95.04 2.41 0 6 -3 92.95 1.85 0 6 -3 96.32 2.41 0 -6 3 97.59 2.35 0 -6 3 90.35 2.06 0 6 3 97.13 2.39 0 6 -3 94.64 2.35 0 -6 -3 92.59 2.09 0 -6 4 9.90 0.71 0 6 4 10.34 0.83 0 -6 -4 9.14 0.70 0 6 -4 10.04 0.81 0 -6 4 9.38 0.55 0 6 4 9.93 0.82 0 6 -4 10.43 0.71 0 -6 4 9.58 0.73 0 -6 -4 12.81 0.92 0 -6 4 11.78 0.84 0 -6 5 17.83 1.06 0 -6 -5 14.85 1.00 0 -6 5 13.68 0.91 0 6 -5 15.23 0.90 0 6 5 15.21 1.02 0 -6 5 15.91 0.55 0 -6 5 16.35 0.53 0 6 -5 16.81 1.05 0 -6 -5 16.52 0.95 0 6 5 15.42 1.02 0 -6 5 15.13 0.85 0 -6 -5 16.44 0.55 0 -6 6 247.69 3.05 0 -6 -6 250.84 3.11 0 -6 6 251.09 3.14 0 -6 -6 250.43 3.14 0 6 6 246.82 4.62 0 6 6 245.76 4.48 0 6 -6 250.41 4.30 0 6 6 254.03 3.03 0 -6 6 255.42 3.15 0 -6 6 243.74 3.07 0 6 6 259.18 4.69 0 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0.37 0.33 0 -8 11 0.54 0.33 0 -8 11 0.36 0.32 0 -8 -11 0.47 0.29 0 -8 11 0.22 0.28 0 -8 -11 0.33 0.23 0 -8 12 189.07 2.61 0 -8 -12 191.44 2.57 0 8 12 186.94 2.61 0 -8 -12 193.47 2.66 0 8 12 197.21 2.78 0 -8 12 195.41 2.70 0 -8 -12 186.93 2.58 0 -8 12 191.51 2.69 0 -8 12 192.25 2.72 0 -8 -12 185.33 2.47 0 -8 12 193.61 2.67 0 -8 12 192.62 2.70 0 8 13 1.06 0.32 0 -8 -13 1.58 0.24 0 -8 13 1.67 0.30 0 -8 13 1.70 0.29 0 -8 13 1.51 0.30 0 -8 -13 1.48 0.26 0 8 -13 1.35 0.25 0 8 13 1.46 0.26 0 -8 -13 1.29 0.27 0 -8 -13 1.33 0.31 0 8 13 1.17 0.31 0 -8 13 1.67 0.31 0 -8 13 1.67 0.32 0 -8 -13 1.89 0.30 0 8 14 254.94 3.21 0 -8 -14 264.51 3.23 0 -8 -14 256.06 3.06 0 8 -14 252.14 3.00 0 -8 -14 253.90 3.07 0 -8 14 261.56 3.11 0 -8 -14 254.19 2.94 0 -8 14 265.82 3.16 0 -8 14 260.32 3.10 0 -8 -14 261.73 3.08 0 8 14 259.39 3.24 0 8 14 257.28 3.18 0 -8 14 262.42 3.11 0 -8 -15 1.58 0.21 0 -8 -15 1.68 0.22 0 8 15 1.48 0.23 0 -8 -15 1.35 0.24 0 8 15 1.47 0.23 0 8 15 1.17 0.23 0 -8 15 1.72 0.20 0 -8 15 1.47 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4 15.12 0.74 -1 3 -4 16.02 0.54 1 -3 4 15.93 0.55 1 3 4 15.22 0.72 -1 3 -4 15.64 0.70 1 3 4 15.92 0.75 1 -3 5 59.20 1.15 -1 3 -5 62.87 1.53 1 3 5 60.38 1.58 1 3 5 60.36 1.52 1 -3 5 63.40 1.52 -1 -3 -5 59.63 1.57 1 -3 5 58.75 1.32 1 3 6 83.12 1.93 -1 3 -6 81.87 1.92 1 -3 6 80.20 1.41 1 3 6 81.70 2.03 -1 -3 -6 84.33 2.01 1 -3 6 84.27 1.91 -1 -3 -6 82.68 1.91 -1 -3 -6 80.28 1.98 1 -3 6 81.29 1.63 -1 3 -7 434.48 5.91 1 3 7 427.71 5.83 1 3 7 442.88 6.09 -1 -3 -7 415.99 5.70 1 -3 7 416.91 5.77 1 -3 7 438.37 6.24 -1 -3 -7 422.15 5.89 1 -3 7 417.30 5.20 -1 -3 -8 26.24 1.19 -1 -3 -8 25.25 1.11 1 -3 8 26.70 1.34 1 3 8 24.15 0.66 1 -3 8 25.27 0.68 1 3 8 25.16 1.16 -1 3 -8 25.94 1.21 1 3 8 25.41 1.27 -1 3 -9 270.34 3.18 1 -3 9 272.56 3.30 -1 -3 -9 261.01 3.15 1 3 9 272.15 4.61 -1 3 -9 261.71 4.67 -1 -3 -9 263.95 4.61 1 3 9 275.31 3.27 1 -3 9 267.86 3.22 -1 -3 -9 264.95 4.54 1 -3 9 266.93 3.29 1 3 9 264.42 3.28 -1 3 -10 42.44 0.94 -1 -3 -10 41.81 0.90 1 -3 10 41.73 1.00 -1 -3 -10 40.49 1.69 -1 3 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0.35 1 -5 -12 2.20 0.36 -1 -5 12 1.70 0.33 1 -5 -12 1.76 0.31 -1 5 12 1.84 0.32 1 -5 -12 1.42 0.57 1 5 -12 1.37 0.52 -1 -5 12 1.78 0.37 -1 -5 12 2.09 0.35 -1 -5 12 2.29 0.36 1 5 -12 1.75 0.60 -1 5 12 2.35 0.64 -1 -5 12 2.08 0.65 1 -5 -12 1.94 0.57 -1 5 12 1.51 0.33 -1 5 11 289.89 3.73 1 -5 -11 284.96 3.72 -1 5 11 289.39 3.75 -1 -5 11 288.05 3.70 -1 -5 11 291.40 3.57 -1 5 11 289.65 3.62 1 -5 -11 289.95 3.58 -1 -5 11 286.74 3.70 1 5 -11 294.20 5.42 1 -5 -11 283.73 5.61 1 5 -11 294.27 5.61 -1 -5 11 284.55 3.74 -1 -5 11 277.33 3.66 -1 -5 11 273.82 5.12 1 -5 -11 287.83 5.41 -1 -5 11 292.77 5.89 -1 5 10 12.12 0.54 -1 -5 10 12.14 0.52 -1 5 10 11.61 0.52 1 -5 -10 12.12 0.53 -1 -5 10 11.53 0.56 -1 5 10 10.59 0.90 -1 5 10 11.03 1.06 1 5 -10 11.38 0.96 -1 -5 10 9.48 0.85 -1 5 10 11.79 0.57 1 -5 -10 12.10 1.08 1 -5 -10 10.18 0.89 1 -5 -10 9.53 0.95 -1 -5 10 10.24 1.07 -1 -5 9 589.52 6.38 -1 5 9 598.26 6.39 -1 5 9 589.92 6.39 1 -5 -9 584.98 6.39 -1 -5 9 584.03 6.47 1 5 -9 592.87 8.15 -1 5 9 567.54 7.98 -1 5 9 588.64 8.62 -1 -5 9 566.92 7.82 -1 5 9 594.33 6.50 -1 -5 9 588.19 8.43 1 -5 -9 567.52 8.03 1 -5 -9 574.86 8.38 -1 -5 9 585.55 8.72 1 -5 -9 586.39 8.55 1 -5 -8 81.25 2.43 1 5 -8 85.25 2.43 -1 5 8 80.35 1.36 -1 -5 8 78.86 1.35 -1 -5 8 79.28 1.40 1 -5 -8 80.65 1.38 -1 5 8 82.84 2.49 1 5 -8 81.77 2.24 -1 5 8 76.83 2.19 1 -5 -8 77.40 1.30 -1 5 8 78.65 1.41 -1 -5 8 75.10 2.01 -1 -5 8 80.33 2.40 -1 -5 8 79.28 2.49 1 -5 -8 83.70 2.32 -1 5 7 506.19 5.52 -1 -5 7 493.14 5.53 -1 -5 7 515.22 5.58 1 -5 -7 504.43 5.58 1 5 -7 519.75 6.90 -1 5 7 500.60 7.28 -1 5 7 507.67 7.01 -1 5 7 495.84 6.41 -1 -5 7 509.99 6.53 -1 5 7 523.89 5.61 1 -5 -7 513.46 7.11 -1 -5 7 533.15 7.32 -1 -5 7 531.10 7.45 1 -5 -7 512.62 7.30 1 5 -7 527.64 7.24 -1 -5 6 40.18 1.18 1 -5 -6 37.69 1.53 -1 5 6 36.76 1.39 1 5 -6 41.44 1.38 -1 -5 6 43.94 1.60 1 -5 -6 41.42 1.53 -1 -5 6 43.17 1.57 1 5 -6 41.42 1.51 -1 5 6 39.22 1.57 1 -5 -6 40.08 1.51 -1 -5 5 1643.82 17.25 1 -5 -5 1717.96 18.58 1 5 -5 1678.66 17.89 1 -5 -5 1745.03 18.48 -1 -5 5 1745.29 18.39 -1 -5 5 1727.09 18.45 -1 5 5 1726.99 18.57 1 -5 -5 1707.05 18.33 1 5 -5 1708.58 18.35 -1 -5 4 1.01 0.18 1 5 -4 1.70 0.33 -1 -5 4 1.79 0.23 1 -5 -4 2.14 0.47 -1 -5 4 1.33 0.37 -1 -5 4 1.27 0.35 1 -5 -4 1.14 0.38 1 5 -4 1.66 0.41 1 -5 -4 1.49 0.36 -1 5 4 2.11 0.45 1 5 -3 0.94 0.21 -1 -5 3 0.92 0.12 -1 -5 3 1.38 0.38 1 -5 -3 1.11 0.41 1 -5 -3 1.15 0.33 -1 5 3 1.58 0.41 1 5 -3 1.15 0.34 -1 -5 3 1.49 0.26 -1 -5 2 0.31 0.25 -1 -5 2 0.48 0.33 -1 5 2 0.49 0.33 1 5 -2 1.33 0.35 1 -5 -2 0.32 0.26 1 5 -2 0.38 0.31 -1 -5 2 0.28 0.22 1 -5 -2 0.51 0.34 1 5 -2 0.68 0.23 -1 -5 1 41.44 1.24 -1 -5 1 39.75 1.29 -1 -5 1 40.67 1.07 -1 5 1 40.95 1.31 -1 -5 1 35.79 0.72 1 5 -1 37.25 1.21 1 -5 -1 36.89 1.06 -1 -5 1 36.33 1.10 1 5 -1 37.93 1.25 1 -5 -1 37.39 1.25 1 -5 0 10.68 0.44 -1 -5 0 11.28 0.69 -1 -5 0 11.06 0.51 1 -5 0 12.37 0.76 -1 5 0 11.91 0.73 -1 -5 0 10.97 0.45 1 -5 0 11.27 0.56 1 5 0 11.89 0.69 -1 -5 0 13.03 0.69 1 5 0 12.31 0.73 1 -5 0 12.23 0.70 1 -5 1 2030.89 20.36 1 -5 1 1922.88 19.69 -1 -5 -1 1948.43 20.44 1 -5 1 1980.22 20.53 1 5 1 2010.34 20.42 -1 5 -1 1940.42 20.47 -1 -5 -1 1921.92 19.70 -1 5 -1 1982.07 20.17 1 -5 1 2010.43 20.27 -1 5 -1 2006.58 20.55 1 5 1 1971.58 20.49 -1 -5 -1 1989.45 20.42 -1 5 -2 24.00 0.86 1 -5 2 24.78 0.92 -1 5 -2 26.28 0.97 1 5 2 25.06 1.05 -1 -5 -2 25.18 1.05 1 -5 2 25.82 1.00 1 -5 2 23.38 0.86 1 5 2 25.36 1.02 -1 5 -2 24.33 1.04 -1 -5 -2 24.40 0.86 1 -5 2 23.69 1.02 -1 5 -3 1926.88 18.80 1 -5 3 1891.75 19.19 -1 -5 -3 1859.02 19.64 1 -5 3 1955.52 19.46 1 -5 3 1922.82 18.94 -1 -5 -3 1944.58 19.68 1 5 3 1950.58 19.61 -1 5 -3 1945.45 19.31 1 5 3 1928.15 19.50 1 -5 3 1943.23 19.41 -1 -5 -3 1939.10 19.12 -1 5 -3 1867.23 19.57 1 5 4 36.23 1.38 -1 5 -4 35.45 1.26 1 -5 4 35.05 1.03 -1 5 -4 35.25 0.99 -1 5 -4 39.29 1.39 1 -5 4 35.08 1.22 -1 -5 -4 36.46 1.23 1 5 4 37.18 1.34 1 -5 4 34.76 1.25 1 -5 4 36.94 1.28 -1 -5 -4 34.89 1.34 -1 5 -5 185.82 3.44 1 5 5 173.37 3.36 1 -5 5 174.59 3.05 -1 -5 -5 175.29 3.21 1 -5 5 190.20 3.33 1 -5 5 190.29 3.43 -1 -5 -5 187.95 3.45 1 -5 5 164.48 2.59 -1 5 -5 178.14 3.23 1 5 5 178.05 3.43 1 5 5 171.04 3.29 1 5 6 2.73 0.49 1 5 6 3.07 0.54 -1 -5 -6 3.82 0.52 1 -5 6 3.21 0.44 -1 5 -6 3.16 0.52 1 5 6 2.75 0.27 -1 -5 -6 2.65 0.27 1 -5 6 3.48 0.55 -1 -5 -6 2.58 0.51 -1 -5 -6 2.87 0.49 1 -5 6 3.47 0.51 1 -5 7 46.61 0.99 -1 -5 -7 46.78 0.98 -1 5 -7 48.15 1.69 1 5 7 48.86 1.74 1 5 7 46.10 1.80 -1 -5 -7 47.77 0.95 1 5 7 48.60 1.01 -1 -5 -7 47.43 1.74 1 -5 7 51.17 1.47 -1 5 -7 46.63 1.77 -1 -5 -7 46.60 1.76 1 -5 7 47.48 1.82 -1 -5 -7 47.04 1.71 1 -5 7 46.40 1.68 1 -5 8 1.51 0.27 1 5 8 0.41 0.19 1 -5 8 0.52 0.23 -1 -5 -8 0.50 0.23 -1 5 -8 0.36 0.36 1 5 8 0.95 0.49 -1 -5 -8 0.63 0.20 1 5 8 0.70 0.24 -1 5 -8 0.57 0.42 -1 -5 -8 0.48 0.39 -1 -5 -8 0.81 0.44 1 -5 8 0.69 0.40 1 -5 8 0.63 0.47 -1 -5 -8 0.51 0.41 1 -5 9 759.67 8.07 1 5 9 758.28 7.92 1 5 9 772.34 8.08 -1 -5 -9 749.74 8.00 1 -5 9 764.20 8.13 -1 -5 -9 763.63 8.02 1 5 9 739.02 9.98 1 5 9 750.26 10.34 -1 5 -9 771.15 10.10 -1 -5 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8 -8 -10 173.52 2.59 -8 -8 10 179.91 2.59 -8 8 10 178.63 2.56 -8 -8 10 172.03 2.59 8 -8 -10 176.72 2.48 -8 8 10 166.89 2.48 -8 -8 10 175.48 2.56 8 -8 -10 172.76 2.41 -8 -8 9 0.06 0.28 -8 -8 9 0.35 0.31 8 -8 -9 0.21 0.28 -8 8 9 0.15 0.32 8 -8 -9 0.01 0.32 -8 -8 9 0.25 0.29 -8 8 9 0.35 0.28 -8 -8 9 0.26 0.32 8 -8 -9 0.25 0.28 -8 -8 9 0.18 0.32 -8 -8 9 0.35 0.37 -8 8 9 0.05 0.28 -8 8 8 563.15 6.44 -8 -8 8 555.83 6.50 8 -8 -8 578.50 6.35 8 -8 -8 545.88 6.34 -8 8 8 567.44 6.55 8 -8 -8 571.06 6.57 -8 -8 8 565.53 6.40 -8 8 8 573.02 6.41 -8 -8 8 561.72 6.52 8 -8 -8 562.41 6.26 -8 -8 8 574.00 6.42 -8 -8 8 566.01 6.39 -8 -8 8 570.01 6.39 -8 8 7 27.73 0.89 -8 -8 7 26.52 0.90 8 -8 -7 29.41 0.86 -8 -8 7 29.06 0.86 -8 8 7 27.18 0.84 -8 -8 7 26.75 0.91 8 -8 -7 26.79 0.87 -8 8 7 26.18 0.92 -8 8 7 28.71 0.92 8 -8 -7 28.72 0.95 8 -8 -7 29.81 0.83 -8 -8 7 28.18 0.89 -8 -8 7 28.42 0.86 -8 -8 7 28.17 0.87 -8 -8 6 39.21 1.94 8 -8 -6 40.36 2.05 -8 8 6 42.52 1.11 -8 -8 6 44.71 1.16 8 -8 -6 40.63 2.07 8 -8 -6 44.11 1.06 -8 8 6 42.14 2.07 -8 -8 6 41.50 1.02 -8 8 6 42.96 1.05 -8 -8 6 41.40 1.12 8 -8 -6 43.77 1.13 -8 8 6 42.14 1.15 -8 8 6 43.43 1.15 8 -8 -6 43.18 1.17 8 -8 -6 40.40 2.13 8 -8 -6 41.71 1.00 -8 -8 6 43.69 1.08 -8 -8 6 42.79 1.03 -8 -8 6 41.99 1.08 -8 -8 5 54.73 2.25 8 -8 -5 52.49 2.35 -8 8 5 50.99 1.23 -8 -8 5 51.30 1.24 8 -8 -5 48.02 2.23 -8 8 5 53.15 2.32 8 -8 -5 54.01 1.18 -8 -8 5 52.37 1.12 -8 8 5 50.12 1.12 8 -8 -5 51.43 1.25 -8 8 5 51.15 1.27 -8 8 5 46.03 2.13 -8 8 5 52.88 1.26 8 -8 -5 51.86 2.41 -8 8 5 48.58 2.01 -8 -8 5 53.22 1.23 8 -8 -5 52.65 1.12 -8 -8 5 53.44 1.19 -8 -8 4 306.42 3.96 -8 8 4 311.97 3.98 8 -8 -4 313.16 3.84 8 -8 -4 303.99 5.99 -8 8 4 305.01 6.00 -8 -8 4 307.31 3.67 -8 -8 4 315.02 3.94 8 -8 -4 302.54 3.83 8 -8 -4 306.05 4.00 8 -8 -4 302.75 3.74 -8 8 4 305.09 5.90 -8 8 4 309.91 3.97 -8 8 4 287.73 5.43 -8 -8 4 295.92 5.73 -8 -8 4 310.42 3.92 -8 -8 3 0.32 0.32 -8 8 3 0.13 0.30 -8 8 3 0.25 0.51 8 -8 -3 0.16 0.45 -8 -8 3 0.39 0.29 -8 -8 3 0.11 0.22 -8 -8 3 0.12 0.29 -8 -8 3 0.26 0.30 8 -8 -3 0.29 0.30 8 -8 -3 0.13 0.27 8 -8 -3 0.31 0.24 -8 8 3 0.36 0.31 8 -8 -3 0.11 0.32 -8 8 3 0.67 0.49 8 -8 -3 0.55 0.53 -8 8 3 0.27 0.42 -8 -8 3 0.55 0.47 8 -8 -3 0.23 0.25 -8 -8 3 0.37 0.28 -8 -8 2 522.84 5.93 -8 8 2 524.83 5.91 8 -8 -2 502.16 8.51 -8 8 2 487.61 8.10 8 -8 -2 495.54 8.05 -8 -8 2 526.94 5.92 8 -8 -2 516.51 5.80 8 -8 -2 502.77 5.75 -8 -8 2 529.40 5.75 -8 -8 2 503.10 5.82 8 -8 -2 509.11 5.91 8 -8 -2 518.55 6.02 8 -8 -2 493.77 5.68 -8 -8 2 504.60 5.86 -8 -8 2 507.55 5.82 -8 8 2 513.05 8.09 -8 8 2 515.69 5.93 8 -8 -2 514.45 5.97 8 -8 -2 500.64 8.46 -8 8 2 482.24 7.63 8 8 -2 504.78 7.87 -8 -8 2 505.55 7.90 -8 -8 2 511.30 5.85 -8 -8 1 47.56 1.10 8 -8 -1 47.38 1.18 8 -8 -1 48.81 1.22 -8 8 1 46.84 1.10 -8 -8 1 49.61 1.12 -8 -8 1 47.59 1.13 8 -8 -1 46.27 1.03 -8 8 1 46.11 1.15 8 -8 -1 48.42 1.18 -8 8 1 46.64 2.03 8 -8 -1 46.82 2.19 -8 8 1 45.38 1.90 8 8 -1 48.48 2.05 -8 -8 1 49.95 1.10 8 -8 -1 43.12 1.05 8 -8 -1 47.50 2.25 -8 8 1 50.11 2.15 8 -8 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9.55 0.50 8 -8 2 10.83 0.62 8 -8 2 9.92 0.59 -8 8 -2 8.42 0.54 8 -8 2 9.52 0.54 -8 -8 -2 9.73 0.48 -8 8 -2 9.58 0.95 -8 8 -2 10.00 0.56 8 -8 2 9.45 1.01 -8 8 -2 9.28 0.92 8 8 2 10.25 1.08 -8 -8 -2 10.31 0.54 8 -8 2 9.43 0.48 -8 -8 -2 10.27 0.53 -8 8 -3 2.59 0.37 -8 8 -3 2.17 0.35 8 -8 3 2.32 0.34 8 -8 3 1.74 0.67 -8 8 -3 2.14 0.59 -8 -8 -3 1.87 0.34 8 8 3 2.55 0.32 8 -8 3 2.31 0.39 8 -8 3 2.20 0.40 -8 8 -3 2.15 0.31 -8 8 -3 4.16 0.42 8 -8 3 1.97 0.36 -8 -8 -3 2.30 0.31 8 -8 3 1.73 0.30 -8 8 -3 1.81 0.51 -8 8 -3 2.19 0.35 8 8 3 2.51 0.68 8 -8 3 2.13 0.60 -8 8 -3 1.91 0.55 8 -8 3 2.06 0.30 -8 -8 -3 2.04 0.34 -8 -8 -3 1.99 0.53 -8 -8 -3 1.53 0.48 -8 8 -4 131.89 2.16 -8 8 -4 134.23 2.16 8 -8 4 127.17 2.04 -8 8 -4 124.44 3.47 8 -8 4 124.87 3.71 8 8 4 132.96 2.04 -8 8 -4 133.51 2.15 -8 8 -4 125.21 2.01 8 -8 4 129.72 2.16 8 -8 4 128.81 2.16 -8 -8 -4 134.57 2.09 -8 8 -4 129.81 2.13 -8 8 -4 121.42 3.33 8 8 4 131.79 3.73 -8 -8 -4 132.77 2.08 -8 -8 -4 122.94 2.01 8 -8 4 124.49 1.96 -8 -8 -4 124.46 3.34 -8 -8 -4 123.04 3.20 -8 8 -5 6.22 0.49 -8 8 -5 6.91 0.44 8 -8 5 6.47 0.48 8 -8 5 7.31 0.53 -8 -8 -5 6.43 0.46 -8 8 -5 6.18 0.48 -8 8 -5 5.54 0.79 8 8 5 6.65 0.44 -8 8 -5 6.75 0.49 -8 -8 -5 6.84 0.52 -8 8 -5 6.52 0.49 -8 -8 -5 6.92 0.46 -8 8 -5 6.47 0.49 -8 -8 -5 6.01 0.43 8 -8 5 5.52 0.41 8 -8 5 6.12 0.45 8 -8 6 86.72 1.71 -8 -8 -6 86.73 1.64 -8 8 -6 89.14 1.65 -8 -8 -6 83.98 1.56 -8 8 -6 91.22 1.67 -8 8 -6 86.05 1.54 8 -8 6 86.49 1.73 8 -8 6 84.49 1.60 8 8 6 85.61 1.56 -8 8 -6 88.49 1.67 -8 -8 -6 86.81 1.68 -8 8 -6 85.02 1.62 8 -8 6 83.18 1.55 -8 -8 -6 79.30 1.48 8 -8 7 5.01 0.48 8 8 7 5.06 0.47 -8 -8 -7 4.17 0.44 -8 8 -7 5.19 0.44 -8 -8 -7 4.14 0.39 8 8 7 4.48 0.40 -8 8 -7 5.01 0.44 -8 -8 -7 4.98 0.47 8 8 7 5.03 0.41 8 -8 7 4.94 0.43 -8 8 -7 5.51 0.46 -8 8 -7 4.96 0.45 -8 8 -7 4.45 0.38 8 -8 7 4.80 0.41 8 -8 7 5.03 0.50 8 8 8 164.89 2.52 8 -8 8 164.52 2.56 -8 8 -8 167.05 2.46 -8 8 -8 169.08 2.46 -8 8 -8 160.80 2.31 8 -8 8 165.06 2.54 8 8 8 163.65 2.38 -8 -8 -8 161.66 2.47 -8 8 -8 167.49 2.45 8 8 8 166.70 2.44 8 -8 8 157.01 2.35 -8 8 -8 159.12 2.41 8 8 9 38.90 1.04 8 -8 9 40.97 1.09 -8 -8 -9 36.58 1.00 -8 8 -9 40.11 1.01 8 -8 9 40.33 1.07 -8 -8 -9 39.25 0.98 -8 8 -9 39.72 1.01 -8 8 -9 38.81 0.91 8 -8 9 38.59 1.04 8 8 9 37.88 0.94 -8 8 -9 39.36 0.99 8 8 9 37.72 0.99 8 -8 9 37.72 0.96 -8 8 -9 40.16 1.00 8 -8 9 39.46 0.97 8 8 10 144.73 2.20 -8 -8 -10 144.58 2.16 -8 8 -10 149.04 2.17 8 -8 10 149.98 2.24 -8 -8 -10 146.78 2.13 8 -8 10 139.41 1.95 -8 8 -10 148.69 2.15 8 -8 10 142.75 2.15 -8 8 -10 138.19 1.99 8 8 10 145.61 2.09 -8 8 -10 145.21 2.11 8 -8 10 141.22 2.07 8 8 10 144.76 2.18 -8 8 -10 141.90 2.07 -8 8 -11 18.54 0.62 -8 8 -11 18.90 0.63 -8 -8 -11 20.25 0.63 8 -8 11 18.88 0.53 8 -8 11 21.30 0.70 8 8 11 18.67 0.65 8 8 11 17.16 0.57 -8 8 -11 20.19 0.66 -8 8 -11 18.03 0.56 8 8 11 18.38 0.64 -8 8 -12 51.96 0.99 8 8 12 52.87 1.04 -8 8 -12 52.26 1.00 -8 -8 -12 55.59 1.00 8 -8 12 53.95 1.05 8 8 12 51.64 0.99 8 -8 12 52.10 1.05 8 8 12 50.55 0.94 -8 8 -12 54.85 1.02 8 8 12 52.91 1.03 8 -8 13 1.76 0.22 -8 8 -13 2.20 0.22 -8 -8 -13 2.26 0.22 8 -8 13 2.10 0.24 8 8 13 1.81 0.23 -8 8 -13 2.01 0.25 -8 8 -13 1.72 0.20 -8 8 -13 1.81 0.22 8 8 14 17.55 0.42 -8 8 -14 18.56 0.44 -8 -8 -14 18.61 0.40 8 -10 -14 0.18 0.08 -8 10 14 0.23 0.09 -8 -10 13 10.04 0.34 8 -10 -13 10.09 0.32 8 -10 -13 10.18 0.31 8 -10 -12 1.08 0.20 8 -10 -12 1.51 0.20 -8 -10 12 1.33 0.22 -8 10 12 1.58 0.21 -8 -10 12 1.69 0.22 8 -10 -12 1.22 0.20 -8 -10 11 38.22 0.83 -8 10 11 38.17 0.85 8 -10 -11 37.47 0.84 -8 -10 11 36.94 0.82 -8 10 11 40.64 0.83 -8 -10 11 39.66 0.85 8 -10 -11 40.16 0.80 8 -10 -11 39.86 0.82 -8 -10 10 95.00 1.51 -8 10 10 91.85 1.55 8 -10 -10 93.67 1.56 -8 -10 10 95.33 1.51 -8 10 10 92.37 1.47 -8 -10 10 94.45 1.56 8 -10 -10 97.56 1.50 8 -10 -10 99.13 1.47 -8 10 10 88.46 1.40 -8 10 10 91.46 1.50 -8 10 9 0.50 0.27 -8 10 9 0.57 0.25 8 -10 -9 0.71 0.24 -8 10 9 0.96 0.28 8 -10 -9 0.61 0.29 -8 -10 9 0.29 0.23 -8 10 9 0.30 0.23 -8 -10 9 0.88 0.31 8 -10 -9 0.69 0.26 -8 -10 9 0.32 0.30 -8 -10 9 0.29 0.25 8 -10 -9 0.58 0.26 -8 -10 9 0.65 0.25 -8 10 8 123.63 1.99 -8 10 8 128.50 1.94 8 -10 -8 129.05 1.94 8 -10 -8 122.40 1.92 -8 10 8 125.18 2.03 8 -10 -8 126.45 2.05 -8 -10 8 125.47 1.89 -8 10 8 124.44 1.86 -8 -10 8 129.37 2.06 8 -10 -8 129.17 1.89 -8 -10 8 127.77 1.99 -8 -10 8 124.85 1.89 -8 -10 8 124.77 1.90 8 -10 -7 5.99 0.45 -8 10 7 6.80 0.49 8 -10 -7 7.33 0.44 -8 -10 7 7.53 0.49 -8 -10 7 7.64 0.43 -8 10 7 6.82 0.40 -8 -10 7 6.86 0.49 8 -10 -7 6.92 0.45 -8 -10 7 6.78 0.45 -8 -10 7 7.01 0.43 -8 10 7 6.26 0.47 -8 10 7 6.06 0.44 -8 -10 7 6.77 0.50 8 -10 -6 0.46 0.31 -8 10 6 0.53 0.31 8 -10 -6 0.92 0.29 -8 -10 6 0.64 0.32 -8 -10 6 0.46 0.23 -8 10 6 1.33 0.25 -8 -10 6 0.44 0.31 8 -10 -6 0.34 0.29 -8 -10 6 0.45 0.25 -8 -10 6 0.87 0.34 -8 10 6 0.78 0.30 -8 10 6 0.55 0.32 8 -10 -5 16.87 0.72 -8 10 5 16.75 0.73 8 -10 -5 16.17 0.62 -8 -10 5 16.60 0.66 -8 10 5 15.76 0.66 8 -10 -5 16.46 0.72 -8 -10 5 14.85 0.55 8 -10 -5 15.35 0.64 -8 -10 5 15.40 0.59 -8 -10 5 16.67 0.67 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1.54 10 -4 -3 34.41 0.86 -10 4 3 33.60 0.88 -10 4 3 33.93 0.87 -10 4 3 36.67 1.57 10 -4 -3 35.57 1.68 -10 4 3 33.85 0.80 -10 -4 3 35.65 1.29 10 -4 -3 35.33 1.59 -10 4 3 33.00 1.30 -10 4 3 33.95 0.78 -10 -4 3 33.03 0.75 -10 4 3 34.09 1.45 -10 4 3 32.77 0.76 -10 -4 3 32.83 0.75 -10 -4 3 34.45 1.40 -10 4 2 172.51 2.36 -10 4 2 181.09 2.26 -10 -4 2 157.97 2.13 -10 4 2 159.57 2.15 -10 -4 2 167.49 3.32 -10 4 2 162.66 3.34 -10 4 2 159.37 2.14 -10 4 2 170.69 2.33 -10 4 2 175.36 3.62 10 -4 -2 176.58 3.90 -10 4 2 172.01 3.16 10 -4 -2 175.93 3.77 -10 -4 2 162.66 2.95 10 -4 -1 1.98 0.54 -10 4 1 1.33 0.38 -10 -4 1 2.51 0.26 -10 4 1 1.86 0.29 -10 4 1 1.50 0.23 -10 4 1 1.79 0.27 10 4 -1 1.85 0.40 10 -4 -1 1.68 0.56 10 -4 -1 1.82 0.26 -10 -4 1 2.15 0.38 -10 4 1 1.60 0.23 -10 4 1 2.00 0.48 -10 -4 1 2.16 0.47 -10 -4 0 1807.13 19.42 -10 4 0 1696.51 17.54 -10 4 0 1800.68 19.48 -10 4 0 1773.51 17.56 -10 -4 0 1730.24 17.54 -10 4 0 1890.71 19.96 -10 4 0 1828.06 17.73 10 -4 0 1808.83 20.33 10 4 0 1884.46 19.40 10 -4 0 1807.33 17.74 -10 -4 0 1788.27 17.61 10 -4 0 1803.97 20.22 -10 4 0 1740.17 18.92 -10 4 0 1807.59 17.61 -10 4 0 1841.39 17.78 -10 4 -1 72.86 1.32 -10 4 -1 70.14 1.20 -10 4 -1 71.32 1.30 -10 4 -1 71.98 2.25 -10 4 -1 71.44 1.28 10 4 1 76.17 2.15 10 -4 1 71.01 1.31 -10 -4 -1 71.25 1.25 10 -4 1 70.33 2.38 -10 4 -1 69.30 1.87 -10 4 -1 70.99 1.20 -10 -4 -1 68.69 1.18 -10 4 -1 73.45 2.11 -10 -4 -1 73.44 2.09 -10 4 -1 70.76 1.19 -10 -4 -1 69.29 1.19 10 -4 2 545.61 6.04 10 -4 2 532.83 5.90 -10 4 -2 564.03 6.02 -10 4 -2 568.98 7.91 -10 4 -2 529.21 5.97 10 -4 2 555.56 8.18 10 4 2 568.43 7.77 -10 4 -2 559.64 7.92 -10 4 -2 560.09 6.03 -10 4 -2 533.83 5.85 10 -4 2 550.93 8.20 -10 4 -2 528.38 7.06 -10 -4 -2 563.31 7.65 -10 4 -2 562.82 7.58 -10 -4 -2 559.61 7.57 -10 -4 -2 543.47 5.85 -10 4 -2 541.40 5.84 10 -4 3 111.42 1.81 10 -4 3 108.80 1.71 -10 4 -3 111.98 1.76 -10 4 -3 105.15 2.35 -10 -4 -3 108.83 1.73 -10 4 -3 110.41 1.75 10 -4 3 110.46 3.07 10 4 3 112.87 2.93 -10 4 -3 113.85 2.97 -10 4 -3 107.24 1.64 -10 4 -3 111.25 1.77 -10 4 -3 106.84 2.49 -10 -4 -3 115.21 2.88 -10 4 -3 113.63 1.65 -10 -4 -3 112.78 1.66 -10 4 -3 122.78 2.85 -10 -4 -3 116.31 2.80 10 -4 4 0.54 0.25 -10 -4 -4 0.27 0.18 -10 4 -4 0.30 0.22 -10 4 -4 0.26 0.19 -10 -4 -4 0.41 0.24 10 4 4 0.34 0.20 -10 4 -4 0.37 0.21 10 -4 4 0.49 0.44 -10 4 -4 -0.03 0.36 10 4 4 0.23 0.38 -10 4 -4 0.16 0.22 10 -4 4 0.59 0.27 10 -4 4 0.18 0.49 -10 4 -4 0.53 0.31 -10 -4 -4 0.75 0.43 -10 -4 -4 0.75 0.20 -10 4 -4 0.31 0.33 -10 -4 -4 0.96 0.40 -10 4 -4 0.31 0.19 10 -4 5 29.48 0.88 -10 4 -5 31.11 0.85 -10 4 -5 28.66 0.75 -10 -4 -5 29.27 0.76 10 -4 5 29.30 0.85 -10 4 -5 29.22 0.83 10 4 5 28.95 0.80 -10 4 -5 28.40 0.81 10 -4 5 28.22 1.57 -10 4 -5 28.63 1.54 10 4 5 29.21 1.60 -10 -4 -5 28.49 1.53 -10 4 -5 27.25 1.27 10 -4 5 28.35 1.63 -10 4 -5 28.03 0.75 -10 -4 -5 28.55 0.77 -10 -4 -5 27.54 1.42 -10 4 -5 27.55 1.41 -10 4 -6 20.06 0.74 -10 4 -6 19.52 1.11 10 -4 6 21.08 1.42 -10 -4 -6 19.82 1.33 -10 4 -6 20.98 0.72 -10 -4 -6 20.69 0.67 10 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173.55 2.54 -10 4 -8 172.85 2.40 -10 -4 -8 167.41 3.94 -10 4 -8 169.43 3.90 -10 -4 -8 168.48 2.41 10 -4 8 164.82 2.51 10 4 8 167.17 2.54 -10 4 -9 9.95 0.56 10 -4 9 10.58 0.55 -10 -4 -9 11.00 0.62 -10 4 -9 10.96 0.58 10 -4 9 10.01 0.61 -10 -4 -9 10.78 0.51 -10 4 -9 11.05 0.53 -10 -4 -9 10.54 0.54 10 -4 9 10.20 0.60 -10 4 -9 10.16 0.53 10 4 9 10.37 0.56 10 -4 9 10.80 0.61 -10 -4 -9 10.38 0.53 10 -4 9 9.84 0.57 10 4 9 10.95 0.58 -10 4 -9 10.14 0.57 -10 4 -10 61.48 1.32 -10 -4 -10 59.22 1.28 10 -4 10 62.33 1.40 -10 4 -10 60.99 1.26 10 4 10 58.80 1.33 10 -4 10 60.31 1.31 -10 4 -10 59.80 1.28 -10 4 -10 64.35 1.38 10 -4 10 62.05 1.42 -10 -4 -10 62.72 1.41 -10 4 -10 57.45 1.19 -10 -4 -10 55.69 1.20 10 4 10 57.50 1.33 10 -4 10 60.30 1.35 -10 -4 -10 59.24 1.29 10 -4 11 7.33 0.50 -10 -4 -11 6.86 0.46 -10 4 -11 7.15 0.49 -10 -4 -11 6.69 0.46 -10 4 -11 6.95 0.43 10 4 11 7.51 0.51 10 4 11 7.39 0.50 10 -4 11 6.43 0.46 -10 4 -11 6.69 0.45 10 -4 11 6.33 0.50 -10 -4 -11 7.07 0.44 10 -4 11 7.14 0.52 -10 4 -11 7.53 0.50 -10 -4 -11 7.31 0.51 -10 -4 -11 6.80 0.43 -10 4 -11 6.34 0.41 10 4 11 6.44 0.49 -10 4 -11 7.15 0.52 10 -4 12 48.14 1.07 -10 -4 -12 49.80 1.11 -10 4 -12 49.09 1.11 -10 -4 -12 47.80 1.09 -10 4 -12 46.70 1.02 10 4 12 46.53 1.11 10 4 12 49.48 1.13 10 -4 12 49.44 1.11 -10 4 -12 47.69 1.06 10 -4 12 48.12 1.13 -10 -4 -12 45.32 1.00 -10 -4 -12 49.60 1.15 -10 4 -12 48.39 1.16 10 -4 12 52.45 1.21 -10 -4 -12 45.45 0.99 -10 4 -12 46.11 0.99 10 4 12 48.39 1.14 -10 4 -12 47.44 1.13 -10 -4 -13 26.13 0.70 -10 -4 -13 27.86 0.77 -10 4 -13 27.70 0.78 -10 -4 -13 26.69 0.75 10 -4 13 28.15 0.81 -10 4 -13 26.32 0.68 10 4 13 27.45 0.78 10 4 13 26.65 0.77 10 -4 13 28.96 0.79 -10 4 -13 27.86 0.74 -10 -4 -13 27.41 0.70 10 -4 13 28.30 0.69 10 -4 13 28.19 0.78 -10 -4 -13 27.20 0.78 -10 4 -13 27.44 0.82 10 -4 13 27.40 0.81 -10 -4 -13 28.79 0.70 -10 4 -13 29.11 0.70 10 4 13 28.06 0.81 -10 4 -13 29.58 0.82 -10 4 -14 182.84 2.36 -10 4 -14 181.61 2.32 -10 -4 -14 176.84 2.28 10 -4 14 177.00 2.34 10 4 14 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0.30 -10 -6 7 0.23 0.25 -10 6 7 0.36 0.26 -10 -6 7 0.31 0.31 10 -6 -7 0.36 0.25 -10 6 7 0.52 0.31 -10 6 7 0.31 0.32 10 -6 -7 0.13 0.30 -10 6 7 0.15 0.40 10 -6 -7 0.09 0.51 -10 -6 7 0.42 0.27 -10 -6 7 0.32 0.24 10 -6 -7 0.42 0.23 -10 -6 7 0.10 0.29 -10 -6 6 449.96 7.19 -10 6 6 455.92 5.34 -10 -6 6 468.34 5.46 10 -6 -6 474.11 5.26 -10 -6 6 467.57 5.44 -10 -6 6 471.66 5.28 -10 6 6 474.40 5.37 10 -6 -6 457.98 5.37 -10 6 6 470.00 5.46 -10 6 6 467.16 7.51 -10 6 6 468.55 5.52 10 -6 -6 468.09 5.54 10 -6 -6 454.54 7.89 -10 -6 6 445.18 5.22 -10 -6 6 467.08 5.41 -10 -6 5 2.99 0.38 -10 6 5 3.51 0.63 10 -6 -5 4.04 0.79 10 -6 -5 2.97 0.70 -10 -6 5 3.78 0.38 10 -6 -5 3.86 0.39 -10 6 5 4.03 0.40 -10 6 5 4.22 0.42 -10 6 5 3.01 0.64 10 -6 -5 3.96 0.76 -10 -6 5 3.72 0.39 -10 -6 5 4.29 0.40 -10 -6 5 3.92 0.38 -10 -6 5 3.97 0.63 -10 6 4 220.78 2.95 -10 6 4 218.47 4.62 -10 6 4 213.11 2.98 10 -6 -4 214.71 4.88 10 -6 -4 215.50 2.97 -10 -6 4 208.89 2.67 -10 -6 4 214.42 4.21 10 -6 -4 210.91 4.67 10 -6 -4 206.75 4.83 -10 6 4 213.09 4.35 -10 6 3 2.97 0.35 -10 6 3 3.09 0.39 10 -6 -3 3.12 0.71 10 -6 -3 2.91 0.32 10 -6 -3 3.62 0.40 -10 6 3 3.43 0.38 -10 -6 3 2.90 0.28 -10 -6 3 1.93 0.50 -10 6 3 2.88 0.56 10 -6 -3 3.85 0.76 -10 6 2 17.76 0.66 -10 6 2 18.65 0.70 -10 6 2 19.40 1.28 10 -6 -2 18.67 1.39 10 -6 -2 17.89 0.64 -10 6 2 18.30 0.71 10 -6 -2 18.29 0.73 -10 -6 2 15.97 0.57 10 -6 -2 19.18 1.38 -10 6 2 17.80 1.15 -10 -6 2 15.13 1.00 -10 6 1 3.58 0.66 10 6 -1 4.89 0.65 10 -6 -1 4.68 0.40 -10 6 1 5.07 0.43 -10 6 1 5.29 0.39 10 -6 -1 5.29 0.46 -10 -6 1 4.37 0.35 -10 -6 1 4.58 0.60 10 -6 -1 4.73 0.81 -10 6 1 4.01 0.63 10 -6 0 423.39 7.43 -10 6 0 439.63 6.77 -10 -6 0 453.61 5.09 -10 6 0 450.53 7.18 10 -6 0 427.74 7.42 10 6 0 447.91 6.89 -10 6 0 456.73 5.25 10 -6 0 448.27 5.30 -10 6 0 453.26 5.17 -10 -6 0 435.66 6.35 10 -6 0 447.35 5.22 -10 6 -1 0.60 0.26 10 -6 1 0.25 0.22 -10 -6 -1 0.33 0.21 -10 6 -1 0.03 0.40 10 6 1 -0.30 0.43 10 -6 1 0.65 0.53 -10 6 -1 0.09 0.26 10 -6 1 0.03 0.28 -10 -6 -1 0.20 0.24 10 -6 1 -0.17 0.53 -10 6 -1 -0.06 0.39 10 -6 2 272.14 3.59 -10 6 -2 278.40 3.55 10 -6 2 267.67 3.59 -10 6 -2 282.40 3.49 10 -6 2 271.42 3.46 -10 6 -2 275.78 5.26 -10 -6 -2 278.55 3.44 10 -6 2 269.11 5.52 10 6 2 280.30 5.32 -10 -6 -2 280.09 4.98 -10 6 -2 269.04 4.91 -10 -6 -3 0.10 0.36 10 -6 3 0.41 0.32 -10 6 -3 0.07 0.24 10 -6 3 0.06 0.30 10 -6 3 0.36 0.27 -10 6 -3 0.07 0.22 -10 -6 -3 0.17 0.23 -10 6 -3 0.14 0.39 10 6 3 0.23 0.43 10 -6 3 0.36 0.47 -10 -6 -3 0.30 0.24 -10 -6 -3 0.12 0.24 10 -6 3 0.08 0.24 10 -6 3 -0.13 0.52 -10 6 -3 -0.09 0.35 -10 -6 -3 0.07 0.26 -10 -6 -3 0.01 0.26 -10 -6 -3 0.11 0.26 10 -6 4 0.74 0.26 10 -6 4 1.00 0.55 -10 6 -4 0.82 0.39 -10 -6 -4 0.43 0.26 -10 -6 -4 0.96 0.28 -10 -6 -4 1.27 0.24 -10 6 -4 0.56 0.29 10 -6 4 1.75 0.35 10 -6 4 0.92 0.33 10 -6 4 0.81 0.29 -10 6 -4 0.69 0.25 -10 -6 -4 0.82 0.29 10 6 4 0.95 0.53 10 -6 4 0.68 0.54 -10 -6 -4 0.96 0.28 10 -6 4 1.00 0.29 -10 6 -4 1.16 0.29 -10 -6 -4 0.59 0.26 -10 -6 -4 1.20 0.49 -10 -6 -5 1.13 0.50 -10 6 -5 1.39 0.31 10 -6 5 1.69 0.34 10 -6 5 1.90 0.39 10 -6 5 1.70 0.33 -10 6 -5 1.78 0.30 -10 -6 -5 1.62 0.32 10 6 5 1.89 0.31 10 6 5 1.95 0.61 10 -6 5 1.70 0.58 -10 -6 -5 1.53 0.31 10 -6 5 1.14 0.59 -10 6 -5 1.68 0.47 -10 -6 -5 1.25 0.30 -10 -6 -5 1.73 0.32 -10 6 -5 1.71 0.32 -10 6 -5 1.61 0.33 -10 -6 -6 102.39 3.13 -10 6 -6 103.40 1.75 -10 6 -6 104.36 1.81 10 -6 6 102.05 1.82 10 6 6 104.68 1.82 10 -6 6 102.36 1.85 -10 6 -6 98.21 1.69 -10 -6 -6 104.93 1.84 10 -6 6 104.06 1.73 10 -6 6 95.49 2.99 10 6 6 95.92 3.17 -10 6 -6 90.35 2.72 10 -6 6 97.92 3.21 -10 -6 -6 109.24 1.93 -10 6 -6 106.26 1.86 -10 -6 -6 100.87 1.74 -10 -6 -6 96.33 1.74 10 6 7 1.21 0.32 10 -6 7 1.68 0.29 -10 -6 -7 1.17 0.30 -10 6 -7 1.45 0.30 10 -6 7 1.57 0.38 10 -6 7 1.43 0.34 -10 -6 -7 1.51 0.37 -10 6 -7 1.95 0.36 -10 -6 -7 1.57 0.30 -10 6 -7 1.11 0.32 -10 6 -7 1.25 0.27 10 -6 7 1.33 0.36 -10 6 -7 1.47 0.30 10 6 8 205.17 2.90 -10 -6 -8 199.85 2.64 10 -6 8 208.02 2.98 -10 6 -8 198.62 2.68 10 -6 8 204.61 2.81 -10 -6 -8 209.10 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104.09 1.38 -19 5 -6 1.69 0.13 -19 -5 -6 1.79 0.14 -19 -5 -6 2.23 0.22 19 -5 6 2.47 0.20 -19 -5 -7 217.89 2.18 19 -5 7 176.74 2.10 -19 7 9 4.69 0.17 -19 7 8 26.58 0.50 -19 7 8 24.61 0.46 -19 7 7 253.38 2.76 -19 7 7 245.12 2.67 -19 7 6 0.41 0.14 -19 7 6 0.33 0.16 19 -7 -5 68.85 1.12 -19 7 5 71.16 1.05 -19 7 5 70.29 0.96 -19 7 4 1.29 0.18 19 -7 -4 1.34 0.22 -19 7 4 1.25 0.17 -19 7 4 1.13 0.14 -19 7 3 1.53 0.21 19 -7 -3 1.70 0.24 -19 7 3 1.15 0.17 19 -7 -2 5.72 0.34 -19 -7 2 5.80 0.34 19 -7 -2 5.47 0.31 -19 7 2 5.48 0.30 -19 -7 1 116.03 1.62 -19 7 1 113.76 1.57 19 -7 0 0.75 0.20 19 -7 0 0.63 0.19 -19 -7 0 0.66 0.20 19 -7 0 0.52 0.14 -19 -7 -1 23.37 0.56 -19 7 -1 22.82 0.57 19 -7 1 21.86 0.57 19 -7 1 22.65 0.59 -19 -7 -1 23.57 0.57 -19 7 -2 0.22 0.16 19 -7 2 0.20 0.16 -19 -7 -2 0.19 0.16 -19 7 -3 0.97 0.17 19 -7 3 0.81 0.16 -19 -7 -3 0.86 0.14 -19 7 -4 0.81 0.14 19 -7 4 1.20 0.14 -19 -7 -4 0.90 0.15 19 -7 5 0.99 0.11 -20 0 12 40.37 0.68 -20 0 12 39.57 0.66 -20 0 11 0.00 0.16 -20 0 10 19.19 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0.25 -20 0 -3 0.10 0.21 -20 0 -3 -0.24 0.22 -20 0 -4 20.88 0.61 -20 0 -4 21.99 0.63 20 0 4 20.55 0.59 -20 0 -4 21.79 0.64 -20 0 -4 22.28 0.66 -20 0 -5 0.03 0.18 -20 0 -5 0.01 0.17 20 0 5 0.18 0.20 -20 0 -5 0.10 0.20 -20 0 -5 0.03 0.21 -20 0 -6 42.16 0.80 20 0 6 43.81 0.83 -20 0 -6 42.31 0.77 -20 0 -6 44.13 0.83 -20 0 -7 -0.03 0.11 -20 0 -7 0.07 0.13 -20 2 12 287.37 2.91 -20 2 12 260.25 2.84 -20 2 11 7.85 0.31 -20 2 11 8.07 0.31 -20 2 11 7.66 0.28 -20 2 10 0.36 0.17 -20 2 10 0.58 0.18 -20 -2 9 0.40 0.21 -20 2 9 0.47 0.20 -20 -2 9 0.39 0.22 -20 2 9 0.41 0.19 -20 -2 9 0.50 0.21 -20 2 9 0.31 0.20 -20 2 8 0.98 0.23 -20 -2 8 1.00 0.26 -20 2 8 0.75 0.22 -20 -2 8 0.75 0.24 -20 2 8 0.87 0.23 -20 2 7 0.11 0.22 -20 -2 7 0.03 0.22 -20 2 7 0.23 0.21 -20 -2 7 0.17 0.22 -20 2 7 0.18 0.22 -20 -2 6 288.63 3.55 -20 2 6 289.37 3.50 -20 2 6 281.89 3.36 -20 -2 6 293.57 3.46 -20 2 6 287.13 3.41 -20 2 6 285.84 3.44 -20 -2 5 19.49 0.60 -20 -2 5 21.96 0.73 -20 2 5 22.25 0.71 -20 2 5 21.40 0.62 -20 -2 5 21.62 0.65 -20 2 5 22.73 0.65 -20 2 5 22.21 0.68 -20 -2 4 51.62 1.12 -20 2 4 49.61 0.96 -20 -2 4 48.71 1.01 -20 -2 4 48.53 0.99 -20 2 4 48.69 0.98 -20 2 4 49.21 1.04 -20 -2 4 47.33 1.02 -20 2 4 51.71 1.08 -20 -2 4 50.12 1.07 -20 2 3 0.92 0.28 -20 -2 3 1.14 0.28 -20 2 3 0.94 0.25 -20 -2 3 0.95 0.22 -20 2 3 1.10 0.23 -20 2 3 0.75 0.29 -20 -2 3 1.04 0.29 -20 -2 3 1.26 0.28 -20 -2 3 1.09 0.27 -20 2 2 0.42 0.25 -20 -2 2 0.53 0.26 -20 2 2 0.28 0.18 -20 -2 2 0.51 0.26 -20 2 2 0.34 0.28 -20 -2 2 0.35 0.26 -20 2 2 0.23 0.20 -20 -2 2 0.60 0.27 20 -2 -2 0.28 0.23 20 -2 -1 25.86 0.74 -20 2 1 27.87 0.78 -20 -2 1 28.51 0.79 -20 -2 1 27.51 0.77 -20 2 1 26.84 0.79 -20 -2 1 28.63 0.80 -20 -2 1 27.25 0.80 -20 2 1 27.20 0.74 20 -2 0 41.05 0.96 -20 2 0 43.93 0.98 -20 -2 0 42.39 0.97 -20 -2 0 41.83 0.92 -20 2 0 42.81 0.99 -20 -2 0 42.48 1.00 -20 -2 0 41.16 0.87 -20 -2 0 43.32 1.01 -20 2 0 42.03 0.95 -20 2 -1 1.20 0.27 -20 -2 -1 1.22 0.23 -20 2 -1 0.95 0.24 -20 2 -1 1.19 0.26 -20 -2 -1 1.12 0.25 -20 -2 -1 1.42 0.24 20 -2 1 1.59 0.31 -20 2 -2 179.53 2.34 -20 2 -2 179.96 2.37 -20 -2 -2 176.01 2.36 -20 2 -2 174.22 2.34 -20 -2 -2 178.94 2.36 -20 -2 -2 179.66 2.44 -20 -2 -2 175.29 2.31 -20 -2 -2 179.11 2.44 -20 -2 -3 4.60 0.35 -20 2 -3 4.35 0.30 -20 2 -3 4.88 0.32 -20 -2 -3 4.78 0.33 -20 2 -3 4.99 0.33 -20 -2 -3 4.36 0.31 20 -2 3 4.39 0.31 20 2 3 5.02 0.31 -20 -2 -3 4.75 0.33 -20 -2 -3 4.65 0.36 -20 2 -4 1.64 0.20 -20 -2 -4 1.84 0.25 -20 2 -4 1.48 0.22 -20 -2 -4 1.66 0.23 -20 2 -4 1.64 0.24 -20 -2 -4 1.80 0.23 20 -2 4 2.20 0.25 20 2 4 1.91 0.25 -20 -2 -4 1.74 0.26 -20 -2 -4 1.75 0.24 20 -2 5 0.89 0.24 20 2 5 0.97 0.21 20 -2 5 0.74 0.20 -20 -2 -5 0.92 0.20 -20 -2 -5 0.90 0.20 -20 2 -5 1.05 0.21 -20 2 -5 0.80 0.19 -20 -2 -5 0.91 0.19 -20 2 -5 0.89 0.19 -20 -2 -5 0.64 0.18 -20 -2 -5 0.88 0.21 -20 -2 -6 2.70 0.22 -20 2 -6 2.66 0.21 20 -2 6 1.97 0.16 -20 -2 -6 2.30 0.20 -20 -2 -7 5.92 0.22 -20 2 -7 5.34 0.20 -20 2 -8 120.56 1.41 -20 -2 -8 133.78 1.45 -20 4 11 1.08 0.11 -20 4 11 1.10 0.12 -20 4 10 39.14 0.64 -20 4 9 3.25 0.20 -20 4 9 3.32 0.24 -20 4 9 2.97 0.24 -20 4 8 18.45 0.46 -20 4 8 19.79 0.53 -20 4 8 19.30 0.52 -20 4 7 1.84 0.20 -20 4 7 2.03 0.24 -20 4 7 2.03 0.25 -20 -4 6 123.66 1.77 -20 4 6 115.72 1.65 -20 4 6 112.76 1.48 -20 4 6 120.92 1.65 -20 4 6 124.91 1.67 -20 -4 5 7.28 0.39 -20 -4 5 7.24 0.42 -20 4 5 7.57 0.40 -20 4 5 6.75 0.35 -20 4 5 7.44 0.38 20 -4 -5 6.84 0.38 -20 -4 4 176.51 2.37 -20 -4 4 180.07 2.40 -20 4 4 179.79 2.39 -20 4 4 179.45 2.25 -20 4 4 184.68 2.30 -20 -4 3 4.54 0.35 -20 -4 3 4.58 0.35 -20 -4 3 4.35 0.33 -20 4 3 5.10 0.38 -20 4 3 3.86 0.27 -20 4 3 4.37 0.31 -20 4 2 55.95 0.93 -20 4 2 59.05 1.01 20 -4 -2 54.14 1.04 -20 -4 2 58.34 1.15 -20 4 2 56.42 1.03 -20 -4 2 60.02 1.09 -20 -4 2 59.33 1.12 -20 4 1 12.52 0.45 -20 -4 1 13.28 0.47 -20 4 1 13.02 0.53 -20 -4 1 12.90 0.52 20 -4 -1 12.55 0.50 20 -4 0 5.87 0.38 -20 -4 0 5.24 0.33 -20 -4 0 5.27 0.29 -20 4 0 6.11 0.38 -20 4 0 4.83 0.30 -20 4 -1 16.94 0.50 20 -4 1 18.26 0.60 -20 -4 -1 19.31 0.62 -20 -4 -1 18.88 0.56 -20 4 -1 18.96 0.59 -20 -4 -1 19.34 0.62 -20 -4 -2 121.49 1.74 -20 4 -2 123.05 1.70 -20 -4 -2 124.18 1.75 -20 -4 -2 119.28 1.67 20 -4 2 119.06 1.76 -20 -4 -3 3.43 0.28 -20 4 -3 3.36 0.26 -20 -4 -3 2.89 0.28 -20 -4 -3 3.21 0.27 20 -4 3 3.03 0.29 -20 4 -4 11.02 0.36 -20 -4 -4 11.86 0.41 -20 -4 -4 12.28 0.41 20 -4 4 12.35 0.45 -20 4 -5 1.52 0.13 -20 -4 -5 2.16 0.19 -20 4 -6 73.00 0.99 -20 -4 -6 83.01 1.07 -20 4 -7 2.28 0.14 -20 -4 -7 2.43 0.13 -20 6 9 0.03 0.08 -20 6 9 0.10 0.08 -20 6 8 7.40 0.25 -20 6 8 6.99 0.24 -20 6 7 1.53 0.17 -20 6 7 1.88 0.16 -20 6 6 112.00 1.44 -20 6 6 113.17 1.40 -20 6 5 0.23 0.14 -20 6 5 0.26 0.14 20 -6 -4 131.54 1.79 -20 6 4 133.45 1.64 -20 6 4 131.94 1.59 -20 6 4 135.20 1.73 -20 -6 3 16.86 0.51 20 -6 -3 16.68 0.52 -20 6 3 16.37 0.48 -20 6 3 15.23 0.38 20 -6 -2 0.31 0.19 -20 6 2 0.06 0.18 20 -6 -1 5.69 0.33 -20 -6 1 5.93 0.33 -20 6 0 28.91 0.65 20 -6 0 27.25 0.63 -20 -6 0 28.21 0.60 -20 -6 0 28.75 0.66 -20 -6 -1 16.92 0.48 -20 -6 -1 17.01 0.45 -20 6 -1 17.18 0.47 -20 -6 -2 63.59 0.93 -20 -6 -2 64.37 0.94 -20 6 -2 65.72 0.95 -20 -6 -3 0.43 0.15 -20 -6 -3 0.32 0.13 -20 6 -3 0.39 0.13 -20 6 -4 0.34 0.09 -21 1 11 60.73 0.85 -21 1 11 63.19 0.85 -21 1 10 6.79 0.28 -21 -1 10 7.07 0.29 -21 -1 9 6.65 0.29 -21 1 9 6.72 0.30 -21 -1 9 6.45 0.30 -21 1 9 5.88 0.29 -21 1 8 0.07 0.17 -21 -1 8 0.03 0.18 -21 1 8 0.10 0.17 -21 -1 8 0.19 0.18 -21 1 8 -0.06 0.17 -21 -1 7 34.82 0.78 -21 1 7 34.53 0.76 -21 1 7 33.00 0.72 -21 -1 7 35.03 0.75 -21 1 7 34.62 0.74 -21 1 6 5.96 0.36 -21 1 6 5.91 0.33 -21 -1 6 6.39 0.34 -21 1 6 6.75 0.35 -21 -1 5 134.76 1.95 -21 -1 5 136.21 1.83 -21 1 5 136.80 1.83 -21 1 4 1.20 0.29 -21 -1 4 1.20 0.29 -21 -1 4 1.11 0.22 -21 1 4 1.01 0.22 -21 -1 3 350.32 4.02 -21 -1 3 342.46 3.87 -21 1 3 350.28 3.88 -21 1 3 354.32 4.02 -21 1 3 354.14 4.12 -21 -1 3 367.10 4.14 -21 -1 3 368.13 4.16 -21 -1 3 364.51 4.05 -21 1 3 375.13 4.18 -21 -1 2 1.80 0.27 -21 1 2 2.21 0.28 -21 1 2 2.12 0.29 -21 -1 2 1.80 0.28 -21 -1 2 2.28 0.30 -21 1 2 2.02 0.31 -21 -1 2 2.19 0.28 -21 -1 1 19.73 0.62 -21 1 1 19.02 0.61 -21 -1 1 19.26 0.60 -21 1 1 19.57 0.62 -21 -1 1 19.98 0.62 -21 1 1 19.72 0.58 -21 1 1 18.39 0.60 -21 -1 1 17.55 0.59 -21 1 0 19.25 0.60 -21 -1 0 18.84 0.60 -21 -1 0 19.16 0.61 -21 1 0 19.85 0.61 -21 -1 0 19.32 0.61 -21 1 0 18.82 0.58 -21 -1 0 19.05 0.57 -21 1 0 19.65 0.59 21 -1 0 18.36 0.57 -21 -1 -1 2.49 0.24 -21 1 -1 2.52 0.27 -21 -1 -1 2.20 0.29 -21 1 -1 2.21 0.27 21 -1 1 2.40 0.28 -21 1 -1 1.97 0.25 -21 -1 -1 1.91 0.26 -21 1 -2 3.18 0.27 -21 -1 -2 2.84 0.26 -21 -1 -2 3.80 0.31 -21 1 -2 3.86 0.31 21 -1 2 3.83 0.31 -21 1 -2 3.67 0.30 -21 -1 -2 3.11 0.21 -21 1 -2 2.95 0.24 -21 1 -3 70.00 1.14 -21 -1 -3 72.32 1.15 -21 -1 -3 73.60 1.18 -21 1 -3 74.34 1.18 -21 -1 -3 70.42 1.08 21 -1 3 71.59 1.19 -21 -1 -3 74.45 1.20 -21 1 -3 72.54 1.18 -21 -1 -4 0.03 0.16 -21 -1 -4 0.06 0.16 -21 1 -4 0.09 0.17 -21 1 -4 -0.02 0.15 -21 -1 -4 0.16 0.16 -21 1 -4 0.04 0.14 -21 -1 -4 0.02 0.14 21 -1 4 -0.04 0.18 -21 -1 -4 0.02 0.17 -21 -1 -5 0.10 0.14 -21 1 -5 0.07 0.15 -21 -1 -5 0.45 0.14 -21 -1 -5 0.09 0.13 -21 1 -5 0.19 0.14 -21 -1 -6 0.85 0.13 -21 1 -6 0.90 0.14 -21 -1 -6 0.72 0.10 -21 1 -6 0.77 0.11 -21 -1 -6 0.90 0.13 -21 1 -6 0.75 0.11 -21 3 10 2.52 0.14 -21 3 9 49.69 0.78 -21 3 9 44.77 0.70 -21 3 8 0.08 0.15 -21 3 8 0.17 0.16 -21 3 8 0.09 0.13 -21 3 7 16.79 0.46 -21 3 7 16.27 0.47 -21 -3 7 16.30 0.50 -21 3 7 16.19 0.45 -21 3 6 2.22 0.22 -21 3 6 2.18 0.24 -21 -3 6 2.20 0.27 -21 3 6 2.00 0.23 -21 3 6 1.87 0.18 -21 3 5 104.38 1.44 -21 3 5 103.58 1.48 -21 -3 5 106.27 1.57 -21 3 5 101.54 1.52 -21 3 4 1.73 0.21 -21 3 4 1.80 0.24 -21 -3 4 1.79 0.24 -21 3 4 1.94 0.27 -21 -3 4 1.55 0.26 -21 -3 3 175.46 2.23 -21 -3 3 170.97 2.17 -21 -3 3 174.82 2.22 -21 3 2 16.32 0.51 -21 -3 2 17.78 0.53 -21 3 2 17.00 0.56 -21 -3 2 16.79 0.54 -21 -3 2 16.85 0.55 -21 3 2 16.19 0.50 -21 -3 2 15.95 0.50 -21 -3 1 4.73 0.29 -21 3 1 4.79 0.34 -21 -3 1 4.68 0.32 -21 -3 1 4.63 0.33 21 -3 -1 4.09 0.29 -21 3 1 4.85 0.30 -21 -3 1 4.56 0.29 -21 -3 0 20.16 0.50 -21 -3 0 21.31 0.60 -21 3 0 21.40 0.60 21 -3 0 19.39 0.56 -21 3 0 20.03 0.54 -21 -3 0 19.24 0.53 -21 3 -1 31.24 0.69 -21 3 -1 30.53 0.66 21 -3 1 29.93 0.70 -21 3 -1 29.90 0.65 -21 -3 -1 28.74 0.64 -21 3 -2 9.56 0.35 21 -3 2 9.67 0.40 -21 -3 -2 9.85 0.41 -21 3 -2 9.53 0.37 -21 3 -2 9.78 0.37 -21 -3 -2 10.27 0.40 -21 -3 -2 9.73 0.35 21 -3 3 63.92 1.05 -21 -3 -3 64.84 1.03 -21 -3 -3 64.71 1.03 -21 3 -3 64.18 1.01 -21 3 -3 64.30 1.03 -21 -3 -3 63.07 0.97 -21 -3 -4 0.04 0.14 -21 3 -4 0.07 0.14 -21 -3 -4 -0.01 0.13 -21 -3 -4 0.09 0.14 -21 3 -4 0.09 0.14 -21 -3 -5 0.43 0.12 -21 -3 -5 0.38 0.12 -21 3 -5 0.42 0.12 -21 3 -6 0.34 0.09 -21 5 8 0.04 0.09 -21 5 8 0.11 0.09 -21 5 7 27.50 0.51 -21 5 7 29.28 0.51 -21 5 6 1.67 0.15 -21 5 6 1.73 0.16 -21 5 5 111.37 1.41 -21 5 5 110.39 1.37 -21 5 4 8.39 0.27 -21 -5 4 8.75 0.34 -21 5 4 8.96 0.33 -21 -5 3 169.26 2.07 -21 5 3 166.26 2.05 -21 -5 2 17.39 0.49 21 -5 -2 16.42 0.49 -21 5 1 0.74 0.19 -21 -5 0 1.63 0.21 -21 5 0 1.43 0.20 -21 -5 -1 0.17 0.12 -21 -5 -1 0.14 0.16 -21 5 -1 0.16 0.15 -21 -5 -2 4.59 0.21 -21 -5 -2 4.59 0.24 -21 5 -2 4.66 0.22 -21 -5 -3 124.41 1.39 -21 -5 -3 118.61 1.38 -21 5 -4 0.68 0.09 -22 0 9 0.24 0.11 -22 0 8 23.68 0.49 -22 0 8 24.43 0.50 -22 0 7 -0.05 0.16 -22 0 7 -0.02 0.13 -22 0 6 2.13 0.20 -22 0 5 -0.02 0.19 -22 0 5 0.06 0.14 -22 0 4 128.14 1.70 -22 0 4 115.56 1.47 -22 0 3 0.40 0.21 -22 0 2 275.21 3.14 -22 0 2 280.03 3.20 -22 0 1 0.14 0.18 -22 0 1 0.17 0.17 -22 0 1 0.03 0.18 -22 0 0 9.10 0.38 -22 0 0 9.04 0.36 -22 0 0 9.44 0.35 -22 0 -1 0.15 0.17 -22 0 -1 0.07 0.12 -22 0 -2 14.08 0.42 -22 0 -2 14.78 0.43 -22 0 -3 0.14 0.14 -22 0 -4 49.51 0.75 -22 0 -4 52.67 0.78 -22 0 -5 0.02 0.08 -22 2 9 0.83 0.11 -22 2 8 141.40 1.65 -22 2 7 0.25 0.13 -22 2 7 0.26 0.13 -22 -2 6 34.85 0.69 -22 2 6 32.71 0.65 -22 2 6 33.69 0.61 -22 -2 5 8.29 0.35 -22 2 5 8.20 0.34 -22 2 5 7.63 0.28 -22 -2 4 33.95 0.70 -22 2 4 30.27 0.55 -22 -2 3 6.50 0.32 -22 2 3 5.85 0.33 -22 -2 2 370.57 3.98 -22 -2 2 359.20 3.96 -22 -2 2 361.61 3.97 -22 2 2 360.48 3.93 -22 2 1 17.95 0.49 -22 -2 1 18.93 0.50 -22 -2 1 19.12 0.52 -22 -2 1 19.81 0.48 -22 2 1 18.62 0.51 -22 -2 1 19.65 0.52 -22 2 1 19.04 0.50 -22 2 0 1.26 0.18 -22 2 0 1.21 0.20 -22 -2 0 0.91 0.20 -22 2 0 1.03 0.19 -22 -2 0 1.04 0.15 -22 -2 0 0.94 0.20 -22 2 -1 32.13 0.61 -22 2 -1 30.65 0.60 -22 -2 -2 15.28 0.42 -22 2 -2 13.98 0.38 -22 -2 -3 0.03 0.13 -22 2 -3 0.08 0.11 -22 -2 -3 0.15 0.12 -22 2 -3 0.02 0.12 -22 2 -4 16.69 0.35 -22 2 -4 16.41 0.35 -22 4 6 0.58 0.09 -22 4 5 0.13 0.11 -22 4 4 37.03 0.66 -22 -4 3 0.19 0.14 -22 4 2 72.57 1.04 -22 -4 2 69.67 1.02 -22 4 1 31.21 0.60 -22 -4 1 30.31 0.59 -22 4 0 7.62 0.27 -22 4 0 8.13 0.29 -22 4 -1 1.22 0.14 -22 4 -1 1.04 0.13 -22 -4 -1 1.31 0.15 -22 -4 -2 0.53 0.11 -23 1 6 1.43 0.14 -23 -1 5 2.05 0.17 -23 -1 4 2.79 0.19 -23 1 4 2.68 0.19 -23 -1 3 20.91 0.45 -23 1 3 20.54 0.46 -23 -1 2 2.43 0.17 -23 1 2 2.48 0.20 -23 1 1 176.91 1.90 -23 -1 1 174.83 1.90 -23 -1 0 0.13 0.12 -23 1 0 0.09 0.11 -23 -1 0 0.03 0.10 -23 1 0 0.12 0.09 -23 -1 -1 3.10 0.16 -23 1 -1 3.09 0.17 -23 -1 -2 1.11 0.10 -23 -1 -2 1.24 0.11 -23 3 4 2.26 0.14 -23 3 3 2.73 0.16 -23 3 2 3.49 0.17 -23 3 1 83.85 1.03 TITL 3Pic2_autored in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 18.576331 11.617930 15.899824 90.0000 97.4476 90.0000 ZERR 5.00 0.000123 0.000070 0.000099 0.0000 0.0006 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O S Ni UNIT 150.00 200.00 30.00 10.00 10.00 5.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58181 _shelx_res_file ; TITL 3pic2_autored_a.res in C2/c 3pic2.res created by SHELXL-2016/6 at 08:42:52 on 09-May-2022 REM Old TITL 3Pic2_autored in C2/c REM SHELXT solution in C2/c REM R1 0.131, Rweak 0.009, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C30 N6 O2 S1 Ni CELL 1.54184 18.5763 11.6179 15.8998 90 97.448 90 ZERR 4 0.0001 0.0001 0.0001 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N Ni O S UNIT 120 160 24 4 8 8 EQIV $1 1-X,+Y,1.5-Z L.S. 10 PLAN 6 TEMP -173 HTAB C15 O31_$1 HTAB O31 S1 BOND $H HTAB fmap 2 acta REM REM REM WGHT 0.045400 3.919400 EXTI 0.000154 FVAR 0.27648 NI1 4 0.500000 0.254198 0.750000 10.50000 0.01946 0.01906 = 0.01550 0.00000 0.00346 0.00000 N1 3 0.420114 0.254225 0.828544 11.00000 0.02324 0.02726 = 0.02352 0.00200 0.00539 0.00142 C1 1 0.365853 0.252165 0.856833 11.00000 0.02706 0.02140 = 0.01784 0.00148 0.00241 0.00304 S1 6 0.288775 0.247937 0.896994 11.00000 0.02152 0.04334 = 0.02946 0.00623 0.00857 0.00391 N11 3 0.557312 0.383244 0.825549 11.00000 0.02827 0.02386 = 0.02182 -0.00311 0.00456 -0.00371 C11 1 0.522376 0.471645 0.855843 11.00000 0.03684 0.02494 = 0.02569 -0.00257 0.00791 -0.00140 AFIX 43 H11 2 0.470896 0.473317 0.844620 11.00000 -1.20000 AFIX 0 C12 1 0.557208 0.561426 0.902931 11.00000 0.05279 0.03173 = 0.03832 -0.01163 0.01898 -0.01071 C13 1 0.631934 0.556839 0.919294 11.00000 0.05015 0.06825 = 0.07539 -0.04581 0.02437 -0.03145 AFIX 43 H13 2 0.657909 0.615808 0.951651 11.00000 -1.20000 AFIX 0 C14 1 0.668628 0.466574 0.888570 11.00000 0.03190 0.08799 = 0.08518 -0.05327 0.01381 -0.02135 AFIX 43 H14 2 0.720101 0.462974 0.899044 11.00000 -1.20000 AFIX 0 C15 1 0.629801 0.381090 0.842263 11.00000 0.02717 0.04771 = 0.04352 -0.01879 0.00665 -0.00733 AFIX 43 H15 2 0.655461 0.318635 0.821579 11.00000 -1.20000 AFIX 0 C16 1 0.514270 0.658646 0.933771 11.00000 0.07402 0.03562 = 0.05467 -0.01983 0.02209 -0.00569 AFIX 137 H16A 2 0.506739 0.718348 0.889971 11.00000 -1.50000 H16B 2 0.540910 0.691251 0.985543 11.00000 -1.50000 H16C 2 0.467130 0.629800 0.945930 11.00000 -1.50000 AFIX 0 N21 3 0.442904 0.124645 0.674707 11.00000 0.02314 0.02330 = 0.01717 -0.00040 0.00309 -0.00320 C21 1 0.437978 0.126924 0.589749 11.00000 0.02302 0.02466 = 0.01839 0.00146 0.00344 -0.00155 AFIX 43 H21 2 0.460160 0.189164 0.564102 11.00000 -1.20000 AFIX 0 C22 1 0.402372 0.043680 0.537084 11.00000 0.02418 0.02971 = 0.02017 -0.00221 0.00191 -0.00096 C23 1 0.370358 -0.046678 0.575663 11.00000 0.03709 0.03244 = 0.02897 -0.00579 0.00342 -0.01321 AFIX 43 H23 2 0.345507 -0.105716 0.542233 11.00000 -1.20000 AFIX 0 C24 1 0.374918 -0.050123 0.663329 11.00000 0.05036 0.03536 = 0.02953 0.00010 0.00907 -0.02058 AFIX 43 H24 2 0.353266 -0.111351 0.690695 11.00000 -1.20000 AFIX 0 C25 1 0.411401 0.036776 0.710217 11.00000 0.03787 0.03145 = 0.01946 0.00185 0.00567 -0.01019 AFIX 43 H25 2 0.414269 0.034090 0.770276 11.00000 -1.20000 AFIX 0 C26 1 0.399624 0.052150 0.442141 11.00000 0.03935 0.03705 = 0.01973 -0.00433 0.00140 -0.00445 AFIX 137 H26A 2 0.361753 0.106922 0.419902 11.00000 -1.50000 H26B 2 0.388635 -0.023684 0.416676 11.00000 -1.50000 H26C 2 0.446699 0.078720 0.428104 11.00000 -1.50000 AFIX 0 O31 5 0.210999 0.265940 0.696054 11.00000 0.04297 0.07678 = 0.04441 -0.01487 -0.00061 0.00497 H31 2 0.229730 0.253495 0.749121 11.00000 0.08140 PART 1 C31 1 0.213854 0.176019 0.641629 10.50000 0.03803 0.04779 = 0.04120 -0.00827 0.00674 -0.00174 AFIX 23 H31A 2 0.263961 0.165811 0.627965 10.50000 -1.20000 H31B 2 0.181366 0.190337 0.588223 10.50000 -1.20000 AFIX 0 C32 1 0.189633 0.069575 0.685365 10.50000 0.05247 0.04101 = 0.08865 -0.01344 0.01827 -0.01629 AFIX 137 H32A 2 0.224565 0.052494 0.735440 10.50000 -1.50000 H32B 2 0.187016 0.004215 0.646123 10.50000 -1.50000 H32C 2 0.141655 0.083178 0.702817 10.50000 -1.50000 AFIX 0 SAME 0.02 0.04 C31 C32 PART 2 C31' 1 0.203213 0.131335 0.679694 10.50000 0.07478 0.06778 = 0.04954 0.00100 -0.00634 -0.00703 AFIX 23 H31C 2 0.244289 0.088968 0.711492 10.50000 -1.20000 H31D 2 0.157185 0.101977 0.696669 10.50000 -1.20000 AFIX 0 C32' 1 0.203823 0.119579 0.585994 10.50000 0.09291 0.07748 = 0.05847 -0.02031 -0.01014 0.02099 AFIX 137 H32D 2 0.162597 0.161779 0.555935 10.50000 -1.50000 H32E 2 0.200058 0.038053 0.570215 10.50000 -1.50000 H32F 2 0.249214 0.151212 0.570516 10.50000 -1.50000 AFIX 0 HKLF 4 REM 3pic2_autored_a.res in C2/c REM R1 = 0.0360 for 3589 Fo > 4sig(Fo) and 0.0364 for all 3672 data REM 213 parameters refined using 1 restraints END WGHT 0.0454 3.9197 REM Instructions for potential hydrogen bonds HTAB C15 O31_$1 HTAB O31 S1 REM Highest difference peak 0.437, deepest hole -0.381, 1-sigma level 0.047 Q1 1 0.6408 0.4814 0.9207 11.00000 0.05 0.44 Q2 1 0.2975 0.3179 0.9020 11.00000 0.05 0.41 Q3 1 0.4059 0.2733 0.8709 11.00000 0.05 0.38 Q4 1 0.5938 0.5528 0.9388 11.00000 0.05 0.34 Q5 1 0.7231 0.4633 0.9494 11.00000 0.05 0.30 Q6 1 0.3826 0.0032 0.5569 11.00000 0.05 0.27 ; _shelx_res_checksum 27064 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 _atom_site_disorder_assembly _atom_site_disorder_group Ni Ni1 0.500000 0.25420(2) 0.750000 0.01790(12) Uani d 1 . . N N1 0.42011(7) 0.25422(10) 0.82854(8) 0.0245(3) Uani d 1 . . C C1 0.36585(8) 0.25217(11) 0.85683(9) 0.0221(3) Uani d 1 . . S S1 0.28878(2) 0.24794(3) 0.89699(2) 0.03098(12) Uani d 1 . . N N11 0.55731(6) 0.38324(10) 0.82555(7) 0.0245(2) Uani d 1 . . C C11 0.52238(9) 0.47165(12) 0.85584(9) 0.0288(3) Uani d 1 . . H H11 0.470896 0.473317 0.844620 0.035 Uiso calc 1 . . C C12 0.55721(10) 0.56143(14) 0.90293(11) 0.0398(4) Uani d 1 . . C C13 0.63193(12) 0.5568(2) 0.91929(16) 0.0632(7) Uani d 1 . . H H13 0.657909 0.615808 0.951651 0.076 Uiso calc 1 . . C C14 0.66863(11) 0.4666(2) 0.88857(16) 0.0678(7) Uani d 1 . . H H14 0.720101 0.462974 0.899044 0.081 Uiso calc 1 . . C C15 0.62980(9) 0.38109(16) 0.84226(11) 0.0393(4) Uani d 1 . . H H15 0.655461 0.318635 0.821579 0.047 Uiso calc 1 . . C C16 0.51427(13) 0.65865(17) 0.93377(14) 0.0536(5) Uani d 1 . . H H16A 0.506739 0.718348 0.889971 0.080 Uiso calc 1 . . H H16B 0.540910 0.691251 0.985543 0.080 Uiso calc 1 . . H H16C 0.467130 0.629800 0.945930 0.080 Uiso calc 1 . . N N21 0.44290(6) 0.12465(10) 0.67471(7) 0.0212(2) Uani d 1 . . C C21 0.43798(7) 0.12692(12) 0.58975(8) 0.0220(3) Uani d 1 . . H H21 0.460160 0.189164 0.564102 0.026 Uiso calc 1 . . C C22 0.40237(7) 0.04368(12) 0.53708(8) 0.0248(3) Uani d 1 . . C C23 0.37036(9) -0.04668(14) 0.57566(10) 0.0329(3) Uani d 1 . . H H23 0.345507 -0.105716 0.542233 0.039 Uiso calc 1 . . C C24 0.37492(10) -0.05012(15) 0.66333(10) 0.0381(4) Uani d 1 . . H H24 0.353266 -0.111351 0.690695 0.046 Uiso calc 1 . . C C25 0.41140(8) 0.03678(13) 0.71022(9) 0.0294(3) Uani d 1 . . H H25 0.414269 0.034090 0.770276 0.035 Uiso calc 1 . . C C26 0.39962(9) 0.05215(14) 0.44214(9) 0.0323(3) Uani d 1 . . H H26A 0.361753 0.106922 0.419902 0.048 Uiso calc 1 . . H H26B 0.388635 -0.023684 0.416676 0.048 Uiso calc 1 . . H H26C 0.446699 0.078720 0.428104 0.048 Uiso calc 1 . . O O31 0.21100(8) 0.26594(14) 0.69605(11) 0.0553(4) Uani d 1 . . H H31 0.2297(17) 0.253(2) 0.749(2) 0.081(10) Uiso d 1 . . C C31 0.2139(2) 0.1760(4) 0.6416(3) 0.0422(8) Uani d 0.5 A 1 H H31A 0.263961 0.165811 0.627965 0.051 Uiso calc 0.5 A 1 H H31B 0.181366 0.190337 0.588223 0.051 Uiso calc 0.5 A 1 C C32 0.1896(3) 0.0696(4) 0.6854(4) 0.0599(13) Uani d 0.5 A 1 H H32A 0.224565 0.052494 0.735440 0.090 Uiso calc 0.5 A 1 H H32B 0.187016 0.004215 0.646123 0.090 Uiso calc 0.5 A 1 H H32C 0.141655 0.083178 0.702817 0.090 Uiso calc 0.5 A 1 C C31' 0.2032(3) 0.1313(6) 0.6797(3) 0.0653(13) Uani d 0.5 A 2 H H31C 0.244289 0.088968 0.711492 0.078 Uiso calc 0.5 A 2 H H31D 0.157185 0.101977 0.696669 0.078 Uiso calc 0.5 A 2 C C32' 0.2038(3) 0.1196(5) 0.5860(3) 0.0780(16) Uani d 0.5 A 2 H H32D 0.162597 0.161779 0.555935 0.117 Uiso calc 0.5 A 2 H H32E 0.200058 0.038053 0.570215 0.117 Uiso calc 0.5 A 2 H H32F 0.249214 0.151212 0.570516 0.117 Uiso calc 0.5 A 2 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 Ni1 0.01946(19) 0.01906(18) 0.01550(18) 0.000 0.00346(12) 0.000 N1 0.0232(6) 0.0273(6) 0.0235(6) 0.0014(4) 0.0054(5) 0.0020(4) C1 0.0271(7) 0.0214(6) 0.0178(6) 0.0030(5) 0.0024(5) 0.0015(4) S1 0.0215(2) 0.0433(2) 0.0295(2) 0.00391(13) 0.00857(15) 0.00623(14) N11 0.0283(6) 0.0239(6) 0.0218(5) -0.0037(5) 0.0046(4) -0.0031(4) C11 0.0368(8) 0.0249(7) 0.0257(7) -0.0014(6) 0.0079(6) -0.0026(5) C12 0.0528(10) 0.0317(8) 0.0383(8) -0.0107(7) 0.0190(7) -0.0116(7) C13 0.0501(11) 0.0683(14) 0.0754(15) -0.0315(10) 0.0244(10) -0.0458(12) C14 0.0319(9) 0.0880(17) 0.0852(16) -0.0214(10) 0.0138(10) -0.0533(14) C15 0.0272(7) 0.0477(10) 0.0435(9) -0.0073(7) 0.0067(7) -0.0188(8) C16 0.0740(14) 0.0356(9) 0.0547(11) -0.0057(9) 0.0221(10) -0.0198(8) N21 0.0231(5) 0.0233(5) 0.0172(5) -0.0032(4) 0.0031(4) -0.0004(4) C21 0.0230(6) 0.0247(6) 0.0184(6) -0.0016(5) 0.0034(5) 0.0015(5) C22 0.0242(6) 0.0297(7) 0.0202(6) -0.0010(5) 0.0019(5) -0.0022(5) C23 0.0371(8) 0.0324(8) 0.0290(7) -0.0132(6) 0.0034(6) -0.0058(6) C24 0.0504(10) 0.0354(8) 0.0295(8) -0.0206(7) 0.0091(7) 0.0001(6) C25 0.0379(8) 0.0315(7) 0.0195(6) -0.0102(6) 0.0057(6) 0.0019(5) C26 0.0393(8) 0.0371(8) 0.0197(7) -0.0045(6) 0.0014(6) -0.0043(6) O31 0.0430(8) 0.0768(11) 0.0444(8) 0.0050(7) -0.0006(6) -0.0149(7) C31 0.0380(19) 0.048(2) 0.041(2) -0.0017(16) 0.0067(16) -0.0083(19) C32 0.052(3) 0.041(2) 0.089(4) -0.016(2) 0.018(2) -0.013(3) C31' 0.075(4) 0.068(4) 0.050(3) -0.007(3) -0.006(3) 0.001(3) C32' 0.093(4) 0.077(3) 0.058(3) 0.021(3) -0.010(3) -0.020(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 Ni1 N1 2_656 . 179.98(6) ? N1 Ni1 N11 . . 90.27(5) ? N1 Ni1 N11 2_656 . 89.72(5) ? N1 Ni1 N11 . 2_656 89.72(5) ? N1 Ni1 N11 2_656 2_656 90.27(5) ? N1 Ni1 N21 . 2_656 90.27(4) ? N1 Ni1 N21 2_656 2_656 89.74(5) ? N1 Ni1 N21 2_656 . 90.27(4) ? N1 Ni1 N21 . . 89.74(5) ? N11 Ni1 N11 2_656 . 89.96(7) ? N11 Ni1 N21 2_656 . 90.25(5) ? N11 Ni1 N21 . 2_656 90.25(5) ? N11 Ni1 N21 . . 179.79(5) ? N11 Ni1 N21 2_656 2_656 179.79(5) ? N21 Ni1 N21 2_656 . 89.53(6) ? C1 N1 Ni1 . . 165.69(12) ? N1 C1 S1 . . 179.47(12) ? C11 N11 Ni1 . . 121.04(10) ? C11 N11 C15 . . 117.74(13) ? C15 N11 Ni1 . . 121.18(10) ? N11 C11 H11 . . 118.1 ? N11 C11 C12 . . 123.72(15) ? C12 C11 H11 . . 118.1 ? C11 C12 C16 . . 120.62(17) ? C13 C12 C11 . . 117.27(16) ? C13 C12 C16 . . 122.11(17) ? C12 C13 H13 . . 120.1 ? C14 C13 C12 . . 119.71(17) ? C14 C13 H13 . . 120.1 ? C13 C14 H14 . . 120.4 ? C13 C14 C15 . . 119.27(18) ? C15 C14 H14 . . 120.4 ? N11 C15 C14 . . 122.30(17) ? N11 C15 H15 . . 118.9 ? C14 C15 H15 . . 118.9 ? C12 C16 H16A . . 109.5 ? C12 C16 H16B . . 109.5 ? C12 C16 H16C . . 109.5 ? H16A C16 H16B . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? C21 N21 Ni1 . . 121.21(9) ? C25 N21 Ni1 . . 121.18(9) ? C25 N21 C21 . . 117.61(12) ? N21 C21 H21 . . 118.0 ? N21 C21 C22 . . 123.90(12) ? C22 C21 H21 . . 118.0 ? C21 C22 C26 . . 120.66(13) ? C23 C22 C21 . . 117.25(12) ? C23 C22 C26 . . 122.09(13) ? C22 C23 H23 . . 120.2 ? C24 C23 C22 . . 119.50(14) ? C24 C23 H23 . . 120.2 ? C23 C24 H24 . . 120.5 ? C25 C24 C23 . . 118.95(14) ? C25 C24 H24 . . 120.5 ? N21 C25 C24 . . 122.79(13) ? N21 C25 H25 . . 118.6 ? C24 C25 H25 . . 118.6 ? C22 C26 H26A . . 109.5 ? C22 C26 H26B . . 109.5 ? C22 C26 H26C . . 109.5 ? H26A C26 H26B . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? C31 O31 H31 . . 116.0(18) ? C31' O31 H31 . . 90.7(18) ? O31 C31 H31A . . 110.3 ? O31 C31 H31B . . 110.3 ? O31 C31 C32 . . 107.2(4) ? H31A C31 H31B . . 108.5 ? C32 C31 H31A . . 110.3 ? C32 C31 H31B . . 110.3 ? C31 C32 H32A . . 109.5 ? C31 C32 H32B . . 109.5 ? C31 C32 H32C . . 109.5 ? H32A C32 H32B . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? O31 C31' H31C . . 111.0 ? O31 C31' H31D . . 111.0 ? H31C C31' H31D . . 109.0 ? C32' C31' O31 . . 103.9(5) ? C32' C31' H31C . . 111.0 ? C32' C31' H31D . . 111.0 ? C31' C32' H32D . . 109.5 ? C31' C32' H32E . . 109.5 ? C31' C32' H32F . . 109.5 ? H32D C32' H32E . . 109.5 ? H32D C32' H32F . . 109.5 ? H32E C32' H32F . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 N1 2_656 2.0596(13) ? Ni1 N1 . 2.0597(13) y Ni1 N11 2_656 2.1195(12) ? Ni1 N11 . 2.1196(12) y Ni1 N21 . 2.1200(11) y Ni1 N21 2_656 2.1200(11) ? N1 C1 . 1.156(2) ? C1 S1 . 1.6423(15) ? N11 C11 . 1.3375(19) ? N11 C15 . 1.339(2) ? C11 H11 . 0.9500 ? C11 C12 . 1.393(2) ? C12 C13 . 1.380(3) ? C12 C16 . 1.501(2) ? C13 H13 . 0.9500 ? C13 C14 . 1.375(3) ? C14 H14 . 0.9500 ? C14 C15 . 1.382(2) ? C15 H15 . 0.9500 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? N21 C21 . 1.3423(16) ? N21 C25 . 1.3376(17) ? C21 H21 . 0.9500 ? C21 C22 . 1.3894(19) ? C22 C23 . 1.388(2) ? C22 C26 . 1.5070(19) ? C23 H23 . 0.9500 ? C23 C24 . 1.386(2) ? C24 H24 . 0.9500 ? C24 C25 . 1.380(2) ? C25 H25 . 0.9500 ? C26 H26A . 0.9800 ? C26 H26B . 0.9800 ? C26 H26C . 0.9800 ? O31 H31 . 0.88(4) ? O31 C31 . 1.362(4) ? O31 C31' . 1.589(7) ? C31 H31A . 0.9900 ? C31 H31B . 0.9900 ? C31 C32 . 1.515(6) ? C32 H32A . 0.9800 ? C32 H32B . 0.9800 ? C32 H32C . 0.9800 ? C31' H31C . 0.9900 ? C31' H31D . 0.9900 ? C31' C32' . 1.498(7) ? C32' H32D . 0.9800 ? C32' H32E . 0.9800 ? C32' H32F . 0.9800 ? 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 C15 H15 O31 2_656 0.95 2.61 3.373(2) 138.1 O31 H31 S1 . 0.88(4) 2.46(4) 3.3379(17) 172(2) _cod_database_fobs_code 2244207