#------------------------------------------------------------------------------ #$Date: 2019-05-22 07:50:00 +0300 (Wed, 22 May 2019) $ #$Revision: 215399 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551092.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_1551092 loop_ _publ_author_name 'Liu, Jiapan' 'Di, Youying' 'Chen, Fengying' _publ_section_title ; Dodecan-1-aminium sulfate trihydrate ; _journal_coeditor_code ZQ4036 _journal_issue 5 _journal_name_full IUCrData _journal_page_first x190704 _journal_paper_doi 10.1107/S2414314619007041 _journal_volume 4 _journal_year 2019 _chemical_formula_iupac '2C12 H28 N +, S O4 2-, 3H2 O' _chemical_formula_moiety '2(C12 H28 N +), O4 S 2-, 3(H2 O)' _chemical_formula_sum 'C24 H62 N2 O7 S' _chemical_formula_weight 522.81 _chemical_name_systematic ; Dodecan-1-aminium sulfate trihydrate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.3-alpha (compiled 2019.04.16 svn.r3589 for OlexSys, GUI svn.r5734) ; _cell_angle_alpha 89.110(3) _cell_angle_beta 87.052(3) _cell_angle_gamma 78.876(3) _cell_formula_units_Z 2 _cell_length_a 6.9477(4) _cell_length_b 10.8782(7) _cell_length_c 20.8769(11) _cell_measurement_reflns_used 8618 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.399 _cell_measurement_theta_min 2.992 _cell_volume 1546.13(16) _computing_cell_refinement ; APEX2 (Bruker, 2016) ; _computing_data_collection ; SAINT (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150.39 _diffrn_detector_area_resol_mean 10 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator Graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0743 _diffrn_reflns_av_unetI/netI 0.0449 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 37596 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.022 _diffrn_reflns_theta_min 2.139 _diffrn_source 'fine-focus sealed tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.144 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.682 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2016) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.123 _exptl_crystal_description block _exptl_crystal_F_000 584 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.422 _refine_diff_density_min -0.395 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 6095 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0753 _refine_ls_R_factor_gt 0.0467 _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^)+(0.0630P)^2^+0.3840P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1106 _refine_ls_wR_factor_ref 0.1253 _reflns_number_gt 4414 _reflns_number_total 6095 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zq4036sup1.cif _cod_data_source_block I _cod_database_code 1551092 _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 0.993 _shelx_estimated_absorpt_t_max 0.996 _shelx_hkl_file ; -1 0 0 518.85 15.00 -1 0 0 498.95 14.80 -1 0 0 478.55 14.90 1 0 0 516.55 15.00 1 0 0 480.55 14.90 1 0 0 480.85 14.80 -2 0 0 2903.41 85.49 -2 0 0 2964.70 85.59 -2 0 0 2953.70 85.29 2 0 0 3048.40 85.59 2 0 0 2916.41 85.29 2 0 0 2967.00 85.59 -3 0 0 59.79 4.30 -3 0 0 55.79 4.00 -3 0 0 56.19 4.20 3 0 0 57.29 4.20 3 0 0 57.99 4.20 3 0 0 58.49 4.00 -4 0 0 342.67 13.20 -4 0 0 323.47 13.10 4 0 0 333.57 12.80 4 0 0 338.07 13.30 4 0 0 331.37 13.20 -5 0 0 0.10 2.60 -5 0 0 0.50 2.70 5 0 0 -0.40 2.50 5 0 0 -0.90 1.60 5 0 0 0.30 2.40 -6 0 0 57.89 7.50 6 0 0 49.90 4.70 6 0 0 34.20 5.40 6 0 0 38.60 8.40 6 0 0 68.09 7.30 -7 0 0 10.30 5.20 -7 0 0 14.10 5.70 7 0 0 12.10 3.20 7 0 0 14.80 5.40 7 0 0 18.00 5.20 7 0 0 5.60 5.10 -8 0 0 -16.70 8.10 -8 0 0 3.10 7.10 8 0 0 -2.80 6.30 8 0 0 3.60 7.30 8 0 0 10.00 6.70 8 -1 0 8.40 7.60 8 -1 0 12.90 7.60 8 -1 0 17.20 7.40 8 -1 0 21.40 4.90 -8 1 0 38.40 9.30 -8 1 0 14.50 7.90 7 -1 0 6.10 5.50 7 -1 0 5.70 5.40 7 -1 0 5.20 4.80 -7 1 0 7.70 5.90 -7 1 0 9.40 5.90 6 -1 0 19.40 5.30 6 -1 0 21.80 5.20 6 -1 0 27.10 3.60 -6 1 0 24.50 4.90 -6 1 0 21.50 5.10 5 -1 0 5.90 3.20 5 -1 0 6.50 3.10 -5 1 0 4.50 3.00 -5 1 0 2.00 3.20 4 -1 0 8.00 2.60 4 -1 0 8.70 2.70 4 -1 0 4.50 2.30 -4 1 0 3.90 2.10 -4 1 0 4.90 2.50 -4 1 0 9.10 2.70 3 -1 0 62.29 4.60 3 -1 0 63.29 4.30 3 -1 0 58.89 4.50 -3 1 0 70.19 4.80 -3 1 0 64.39 4.40 -3 1 0 65.19 4.60 2 -1 0 925.91 28.80 2 -1 0 953.70 28.90 2 -1 0 951.80 28.50 -2 1 0 945.31 28.80 -2 1 0 943.41 28.50 -2 1 0 940.61 28.80 1 -1 0 93.29 3.00 1 -1 0 86.99 3.80 1 -1 0 85.89 3.60 1 -1 0 85.79 3.80 -1 1 0 82.49 3.80 -1 1 0 91.69 3.60 -1 1 0 89.39 3.80 -1 -1 0 1.60 0.80 -1 -1 0 2.80 0.80 1 1 0 2.60 0.70 1 1 0 0.60 0.70 -2 -1 0 138.99 5.70 -2 -1 0 132.09 5.60 2 1 0 133.79 5.60 2 1 0 134.49 5.60 -3 -1 0 167.08 7.10 -3 -1 0 165.68 7.20 3 1 0 158.48 6.90 3 1 0 153.98 7.10 3 1 0 156.48 7.10 -4 -1 0 151.68 7.70 -4 -1 0 163.08 8.10 4 1 0 159.68 7.60 4 1 0 146.49 7.80 4 1 0 154.18 5.90 4 1 0 169.38 8.10 -5 -1 0 58.29 5.90 -5 -1 0 54.59 6.00 5 1 0 53.79 3.60 5 1 0 41.00 5.10 5 1 0 57.69 6.00 5 1 0 64.89 5.80 -6 -1 0 34.40 5.50 6 1 0 41.50 5.40 6 1 0 35.30 5.30 6 1 0 35.00 5.40 6 1 0 45.00 4.00 -7 -1 0 11.10 6.90 -7 -1 0 7.10 5.50 7 1 0 10.30 2.60 7 1 0 2.70 4.60 7 1 0 -0.20 4.40 -8 -1 0 4.20 6.80 -8 -1 0 9.50 7.40 8 1 0 19.20 3.80 8 1 0 8.20 6.40 8 1 0 1.30 6.90 8 1 0 11.10 6.50 8 -2 0 10.90 8.40 8 -2 0 -8.80 7.60 8 -2 0 3.50 7.10 8 -2 0 -4.30 6.00 -8 2 0 3.90 8.10 -8 2 0 24.60 9.40 7 -2 0 18.20 6.30 7 -2 0 33.00 6.30 7 -2 0 25.40 6.50 7 -2 0 25.70 4.70 -7 2 0 20.80 6.40 6 -2 0 34.40 5.40 6 -2 0 34.20 6.10 -6 2 0 44.40 5.70 -6 2 0 46.40 6.70 -6 2 0 31.50 5.70 5 -2 0 55.89 6.90 5 -2 0 58.19 6.30 5 -2 0 53.69 6.80 -5 2 0 51.49 6.90 4 -2 0 9.20 3.00 4 -2 0 12.00 3.00 4 -2 0 5.70 2.40 -4 2 0 14.10 2.80 -4 2 0 12.20 3.20 -4 2 0 10.20 3.00 3 -2 0 1805.02 53.89 3 -2 0 1801.42 54.49 3 -2 0 1789.92 54.39 -3 2 0 1805.82 53.89 -3 2 0 1822.12 54.49 -3 2 0 1806.02 54.49 2 -2 0 297.77 10.90 2 -2 0 301.47 11.00 2 -2 0 293.87 10.50 -2 2 0 293.57 10.50 -2 2 0 315.27 11.00 -2 2 0 292.37 10.90 1 -2 0 3049.59 89.89 1 -2 0 3182.38 90.19 1 -2 0 3096.09 89.99 1 -2 0 3124.69 90.19 -1 2 0 3107.99 89.99 -1 2 0 3202.48 90.19 -1 2 0 3152.58 90.29 0 -2 0 1.00 0.90 0 -2 0 1.90 0.60 0 -2 0 1.40 0.90 0 -2 0 0.80 0.80 0 2 0 1.40 0.90 0 2 0 0.50 0.80 0 2 0 1.70 0.90 0 2 0 1.90 0.70 -1 -2 0 2137.59 62.69 -1 -2 0 2204.88 62.89 -1 -2 0 2193.88 62.79 1 2 0 2191.08 62.79 1 2 0 2178.88 62.69 1 2 0 2156.98 62.79 -2 -2 0 595.54 18.70 -2 -2 0 602.74 18.80 2 2 0 586.34 18.70 2 2 0 610.74 18.80 -3 -2 0 95.69 5.20 -3 -2 0 91.99 5.10 3 2 0 92.69 5.20 3 2 0 90.99 5.10 3 2 0 93.99 3.00 -4 -2 0 122.19 6.70 -4 -2 0 111.09 6.40 4 2 0 112.79 6.50 4 2 0 123.39 6.60 4 2 0 114.79 4.10 4 2 0 107.29 6.50 -5 -2 0 7.10 3.10 -5 -2 0 9.50 3.10 5 2 0 7.30 3.00 5 2 0 11.70 3.00 6 2 0 10.40 3.60 6 2 0 14.20 5.00 6 2 0 17.50 4.10 6 2 0 15.20 1.90 -7 -2 0 5.20 5.10 7 2 0 1.10 4.30 7 2 0 -2.70 4.20 7 2 0 0.00 1.80 7 2 0 0.80 4.60 -8 -2 0 -4.30 6.40 -8 -2 0 -14.10 7.10 8 2 0 10.00 6.90 8 2 0 -1.50 2.10 8 2 0 -0.50 5.90 8 2 0 7.30 6.00 7 -3 0 -9.50 5.20 7 -3 0 5.60 6.50 7 -3 0 -8.50 6.20 7 -3 0 2.80 8.20 -7 3 0 1.40 7.20 -7 3 0 1.80 5.70 -7 3 0 1.10 6.50 6 -3 0 5.50 3.90 6 -3 0 9.50 5.20 6 -3 0 3.80 4.80 6 -3 0 12.90 4.50 -6 3 0 1.40 5.00 -6 3 0 -5.90 4.40 5 -3 0 19.70 4.00 5 -3 0 8.00 3.90 5 -3 0 25.50 4.90 -5 3 0 23.80 4.60 -5 3 0 19.10 4.20 -5 3 0 15.20 4.60 4 -3 0 180.58 9.80 4 -3 0 195.38 9.40 4 -3 0 195.78 10.00 -4 3 0 179.68 9.90 -4 3 0 185.28 9.30 -4 3 0 191.48 10.00 3 -3 0 131.69 6.80 3 -3 0 130.09 7.10 3 -3 0 128.79 6.60 3 -3 0 126.49 7.20 -3 3 0 125.59 6.50 -3 3 0 122.69 7.10 -3 3 0 120.69 7.00 2 -3 0 231.68 9.30 2 -3 0 222.78 9.30 2 -3 0 229.88 8.80 2 -3 0 227.08 8.90 -2 3 0 230.48 9.30 -2 3 0 230.38 9.30 -2 3 0 226.38 8.90 1 -3 0 287.57 10.20 1 -3 0 292.47 10.50 1 -3 0 302.77 10.60 1 -3 0 293.77 10.30 -1 3 0 303.97 10.30 -1 3 0 300.27 10.60 -1 3 0 292.47 10.50 -1 3 0 288.47 10.20 0 -3 0 53.69 3.20 0 -3 0 54.69 3.20 0 -3 0 55.09 2.60 0 -3 0 59.69 3.30 0 3 0 56.09 3.30 0 3 0 57.09 3.30 0 3 0 59.19 2.70 0 3 0 50.99 3.10 0 3 0 54.69 3.30 -1 -3 0 2.80 1.30 -1 -3 0 1.80 1.20 -1 -3 0 1.60 1.00 -1 -3 0 2.70 1.00 1 3 0 2.10 1.10 1 3 0 1.90 1.10 1 3 0 2.80 1.30 -2 -3 0 0.20 1.30 -2 -3 0 -0.10 1.10 -2 -3 0 0.70 0.40 2 3 0 -1.40 0.90 2 3 0 0.20 1.10 2 3 0 0.10 1.10 -3 -3 0 109.29 5.60 -3 -3 0 104.79 5.50 3 3 0 103.89 5.60 3 3 0 107.19 5.50 3 3 0 99.39 5.50 -4 -3 0 33.00 4.10 -4 -3 0 39.70 4.20 4 3 0 25.60 3.30 4 3 0 28.80 3.40 -5 -3 0 62.19 5.70 -5 -3 0 68.49 6.30 5 3 0 62.29 6.20 5 3 0 57.19 5.70 -6 -3 0 89.89 8.10 6 3 0 91.69 7.70 6 3 0 101.49 8.60 -7 -3 0 23.90 6.10 7 3 0 26.10 5.80 7 3 0 23.50 5.30 7 3 0 31.80 5.50 -8 -3 0 -2.30 7.00 -8 -3 0 1.10 6.50 8 3 0 2.80 6.80 8 3 0 -2.30 5.60 8 3 0 8.70 6.50 7 -4 0 1.40 6.60 7 -4 0 3.70 5.80 7 -4 0 14.80 8.10 7 -4 0 17.70 6.40 7 -4 0 16.50 7.40 -7 4 0 6.60 6.70 -7 4 0 9.70 8.50 -7 4 0 0.90 7.30 6 -4 0 373.16 18.30 6 -4 0 301.37 16.70 6 -4 0 349.37 17.90 6 -4 0 297.77 15.40 -6 4 0 349.67 16.40 -6 4 0 306.57 17.40 -6 4 0 315.17 17.20 5 -4 0 -0.40 3.60 5 -4 0 -1.80 3.90 5 -4 0 0.80 3.40 -5 4 0 4.00 3.80 -5 4 0 -3.80 3.10 4 -4 0 47.50 6.10 4 -4 0 35.90 4.50 4 -4 0 44.50 5.30 -4 4 0 30.60 4.50 -4 4 0 36.80 5.00 3 -4 0 69.49 5.10 3 -4 0 61.99 5.60 3 -4 0 67.99 5.80 3 -4 0 66.19 5.20 -3 4 0 62.59 5.70 -3 4 0 71.69 5.90 -3 4 0 58.29 4.90 2 -4 0 489.55 16.80 2 -4 0 478.45 16.20 2 -4 0 458.95 16.50 2 -4 0 452.35 16.10 -2 4 0 455.05 16.50 -2 4 0 475.25 16.70 -2 4 0 475.35 16.20 1 -4 0 7.10 1.70 1 -4 0 8.50 1.90 1 -4 0 6.20 1.80 1 -4 0 8.30 1.80 -1 4 0 4.40 1.60 -1 4 0 7.30 1.70 -1 4 0 5.40 1.80 -1 4 0 7.10 1.50 -1 4 0 7.20 1.90 0 -4 0 1088.59 32.10 0 -4 0 1049.49 31.00 0 -4 0 1043.00 31.90 0 -4 0 1017.30 31.90 0 4 0 1067.49 32.10 0 4 0 1019.90 32.00 0 4 0 1037.30 31.90 0 4 0 1050.99 31.90 0 4 0 1109.19 31.10 -1 -4 0 0.70 1.20 -1 -4 0 2.40 1.10 -1 -4 0 1.80 1.40 -1 -4 0 2.40 1.30 1 4 0 1.40 1.40 1 4 0 3.70 1.40 1 4 0 1.00 1.30 -2 -4 0 411.66 14.10 -2 -4 0 403.16 14.30 -2 -4 0 421.76 12.80 -2 -4 0 433.46 14.20 2 4 0 420.66 14.20 2 4 0 403.96 14.10 2 4 0 431.36 14.40 -3 -4 0 74.29 4.70 -3 -4 0 74.19 4.90 3 4 0 73.59 4.80 3 4 0 72.69 4.90 3 4 0 72.79 4.70 -4 -4 0 75.59 5.70 -4 -4 0 85.99 5.70 4 4 0 79.99 5.60 4 4 0 82.09 5.70 4 4 0 78.39 5.60 -5 -4 0 18.10 3.80 -5 -4 0 18.60 3.60 5 4 0 20.40 3.70 5 4 0 17.40 3.50 -6 -4 0 21.50 4.80 6 4 0 8.70 4.10 6 4 0 22.00 4.50 -7 -4 0 20.40 5.20 7 4 0 0.50 4.80 7 4 0 -6.40 4.20 7 4 0 6.70 5.00 -8 -4 0 1.10 6.80 8 4 0 -7.70 6.50 8 4 0 5.30 5.80 8 4 0 10.80 7.00 7 -5 0 -1.10 6.10 7 -5 0 12.70 6.80 7 -5 0 8.40 6.80 7 -5 0 -4.60 8.40 7 -5 0 11.20 8.10 -7 5 0 6.70 8.20 -7 5 0 -5.40 8.60 -7 5 0 11.20 6.90 6 -5 0 22.00 5.80 6 -5 0 29.50 6.80 6 -5 0 39.80 7.70 6 -5 0 26.20 6.10 6 -5 0 36.90 6.90 -6 5 0 26.80 5.90 -6 5 0 33.60 7.20 -6 5 0 43.20 8.20 5 -5 0 -4.00 3.80 5 -5 0 9.20 5.20 5 -5 0 3.50 3.70 5 -5 0 5.30 4.50 -5 5 0 1.10 3.70 -5 5 0 4.30 4.60 -5 5 0 4.80 6.60 4 -5 0 5.20 3.10 4 -5 0 5.20 3.30 4 -5 0 1.40 3.60 -4 5 0 3.20 3.70 -4 5 0 5.90 3.10 -4 5 0 6.00 3.80 3 -5 0 19.60 3.70 3 -5 0 17.50 3.40 3 -5 0 18.50 3.30 3 -5 0 18.50 3.30 -3 5 0 21.90 3.40 -3 5 0 18.50 3.80 2 -5 0 51.19 5.00 2 -5 0 46.90 4.40 2 -5 0 49.10 4.50 2 -5 0 46.30 4.80 -2 5 0 38.20 4.50 -2 5 0 50.99 5.00 -2 5 0 41.10 4.40 1 -5 0 152.28 7.40 1 -5 0 163.78 7.20 1 -5 0 147.59 7.20 -1 5 0 137.29 7.20 -1 5 0 150.58 6.00 -1 5 0 143.79 6.90 -1 5 0 152.08 7.20 -1 5 0 144.99 7.30 0 -5 0 4.60 1.90 0 -5 0 7.20 1.90 0 -5 0 6.70 1.80 0 -5 0 9.50 1.60 0 5 0 7.50 1.90 0 5 0 6.30 1.90 0 5 0 8.40 2.00 0 5 0 8.80 1.80 0 5 0 5.30 1.80 -1 -5 0 24.90 3.10 -1 -5 0 20.50 2.20 -1 -5 0 21.60 2.90 -1 -5 0 27.60 3.30 1 5 0 18.00 2.40 1 5 0 27.90 2.70 1 5 0 23.40 3.00 1 5 0 17.60 2.50 -2 -5 0 28.80 3.60 -2 -5 0 33.70 3.60 -2 -5 0 31.20 2.50 -2 -5 0 34.60 3.40 -2 -5 0 32.30 2.80 2 5 0 30.00 3.60 2 5 0 34.80 3.60 2 5 0 30.50 3.50 -3 -5 0 0.10 0.60 -3 -5 0 0.60 1.70 -3 -5 0 -0.10 1.90 3 5 0 -0.70 1.50 3 5 0 2.80 1.80 3 5 0 -1.60 1.70 -4 -5 0 8.90 2.70 4 5 0 13.40 2.50 -5 -5 0 70.09 6.70 -5 -5 0 79.69 6.60 5 5 0 86.49 6.80 5 5 0 79.99 6.60 5 5 0 65.69 6.20 -6 -5 0 85.69 9.00 6 5 0 89.59 8.20 6 5 0 92.49 8.60 6 5 0 70.39 7.90 -8 -5 0 18.90 7.00 -8 -5 0 44.30 11.20 8 5 0 26.20 7.10 8 5 0 21.50 7.50 8 5 0 42.80 8.10 8 5 0 22.60 6.90 6 -6 0 0.30 7.20 6 -6 0 10.50 5.90 6 -6 0 3.60 6.10 6 -6 0 1.10 5.50 6 -6 0 -0.90 6.60 -6 6 0 13.30 6.80 -6 6 0 -11.90 6.10 -6 6 0 7.90 5.60 5 -6 0 206.28 12.90 5 -6 0 226.98 14.30 5 -6 0 208.18 12.50 5 -6 0 201.38 13.80 -5 6 0 226.58 12.50 -5 6 0 216.18 14.10 -5 6 0 208.88 13.70 4 -6 0 28.40 5.50 4 -6 0 43.40 6.10 4 -6 0 43.40 5.50 -4 6 0 35.70 5.10 -4 6 0 39.60 5.80 -4 6 0 41.50 5.70 3 -6 0 150.38 9.40 3 -6 0 127.09 8.30 3 -6 0 137.99 8.60 3 -6 0 155.68 9.50 -3 6 0 138.09 8.90 -3 6 0 127.59 9.10 2 -6 0 139.99 8.10 2 -6 0 132.59 7.50 2 -6 0 114.69 7.70 2 -6 0 130.49 7.50 -2 6 0 126.89 7.80 -2 6 0 137.19 7.60 1 -6 0 7.10 2.40 1 -6 0 6.10 2.40 -1 6 0 7.30 2.30 -1 6 0 4.40 2.40 -1 6 0 7.50 2.20 -1 6 0 6.60 2.10 -1 6 0 5.30 2.20 0 -6 0 16.00 2.10 0 -6 0 13.60 2.70 0 -6 0 10.50 2.40 0 -6 0 11.40 2.50 0 6 0 14.90 2.50 0 6 0 14.00 2.60 0 6 0 13.90 2.50 0 6 0 12.60 2.60 0 6 0 15.00 2.30 -1 -6 0 69.39 4.80 -1 -6 0 68.49 4.00 -1 -6 0 60.39 4.90 -1 -6 0 74.29 5.10 1 6 0 73.19 5.00 1 6 0 66.59 4.80 1 6 0 69.19 4.60 1 6 0 74.89 4.90 -2 -6 0 132.39 7.00 -2 -6 0 117.69 5.80 -2 -6 0 127.79 6.60 -2 -6 0 119.69 5.50 -2 -6 0 131.89 6.80 2 6 0 127.69 6.60 2 6 0 132.59 6.70 2 6 0 127.69 6.90 -3 -6 0 74.99 4.80 -3 -6 0 72.99 5.50 -3 -6 0 71.69 5.30 -3 -6 0 75.19 5.80 -3 -6 0 71.89 3.40 3 6 0 71.79 5.40 3 6 0 69.49 5.20 3 6 0 74.59 5.50 -4 -6 0 54.39 5.30 -4 -6 0 68.79 6.00 4 6 0 54.59 5.30 4 6 0 51.29 5.40 -5 -6 0 -2.60 2.90 -5 -6 0 -2.40 3.40 5 6 0 2.50 2.80 5 6 0 -1.00 2.90 5 6 0 0.60 2.80 -6 -6 0 20.60 5.60 6 6 0 11.90 4.40 6 6 0 18.10 4.80 6 6 0 9.90 4.10 -8 -6 0 5.20 6.80 -8 -6 0 -11.70 8.70 8 6 0 -1.00 6.10 8 6 0 0.20 6.60 8 6 0 1.50 7.30 8 6 0 -1.30 6.70 6 -7 0 -20.10 7.20 6 -7 0 2.70 8.80 6 -7 0 5.30 6.60 6 -7 0 5.10 6.40 6 -7 0 -0.40 6.60 -6 7 0 1.20 6.50 -6 7 0 -7.50 7.40 -6 7 0 -1.60 7.70 5 -7 0 13.80 6.20 5 -7 0 23.10 5.90 5 -7 0 25.90 7.30 5 -7 0 16.90 6.00 5 -7 0 15.70 5.30 -5 7 0 26.90 6.60 -5 7 0 17.30 6.40 -5 7 0 5.70 5.30 4 -7 0 81.89 7.90 4 -7 0 49.00 6.10 4 -7 0 77.89 10.00 4 -7 0 50.09 7.00 -4 7 0 55.09 7.50 -4 7 0 54.99 7.10 3 -7 0 36.40 6.10 3 -7 0 39.40 5.00 3 -7 0 39.50 5.10 -3 7 0 47.60 5.70 -3 7 0 43.50 5.60 -3 7 0 48.10 6.20 2 -7 0 3.10 2.70 2 -7 0 -0.60 2.80 2 -7 0 5.80 3.30 2 -7 0 -0.80 2.40 -2 7 0 2.00 2.80 -2 7 0 2.00 3.10 1 -7 0 29.30 4.00 1 -7 0 30.70 3.90 1 -7 0 27.50 3.90 -1 7 0 30.80 3.90 -1 7 0 25.10 3.70 0 -7 0 80.39 5.90 0 -7 0 67.39 5.50 0 -7 0 72.29 6.20 0 7 0 59.49 5.30 0 7 0 69.59 5.40 0 7 0 71.99 5.70 0 7 0 68.09 5.40 -1 -7 0 56.79 4.90 -1 -7 0 62.59 5.10 -1 -7 0 60.49 5.20 -1 -7 0 57.29 4.00 1 7 0 50.79 4.90 1 7 0 55.29 5.00 -2 -7 0 4.70 2.50 -2 -7 0 5.50 2.10 -2 -7 0 5.00 2.40 -2 -7 0 3.30 2.50 -2 -7 0 5.90 1.80 2 7 0 5.30 2.10 2 7 0 4.20 2.20 -3 -7 0 25.10 3.90 -3 -7 0 25.80 3.40 -3 -7 0 26.30 3.60 -3 -7 0 23.30 3.50 -3 -7 0 26.20 2.70 3 7 0 24.20 3.50 -4 -7 0 35.80 2.00 -4 -7 0 36.60 4.90 -4 -7 0 43.20 4.60 -4 -7 0 26.80 4.00 4 7 0 45.30 5.40 4 7 0 37.40 5.00 4 7 0 34.00 4.60 -5 -7 0 3.90 3.30 -5 -7 0 2.30 3.70 5 7 0 -1.20 3.10 5 7 0 -0.50 2.90 5 7 0 9.70 3.80 -6 -7 0 21.40 5.80 6 7 0 8.20 4.50 6 7 0 8.90 4.60 6 7 0 17.40 4.80 -8 -7 0 3.60 7.40 -8 -7 0 -7.50 9.90 8 7 0 -1.60 6.90 8 7 0 -4.90 6.60 8 7 0 9.20 7.60 8 7 0 -5.10 7.60 5 -8 0 6.80 8.10 5 -8 0 -3.30 6.10 5 -8 0 8.50 6.90 5 -8 0 -0.30 6.00 5 -8 0 0.20 6.30 -5 8 0 4.60 6.80 -5 8 0 -1.90 5.60 -5 8 0 6.30 6.90 4 -8 0 25.50 8.20 4 -8 0 12.20 5.70 4 -8 0 23.50 6.10 4 -8 0 5.30 4.80 4 -8 0 2.60 4.50 -4 8 0 17.30 5.90 -4 8 0 9.00 4.90 -4 8 0 1.60 5.50 3 -8 0 14.80 4.70 3 -8 0 14.70 5.10 3 -8 0 13.20 4.30 3 -8 0 9.40 4.30 -3 8 0 15.70 4.60 -3 8 0 11.20 4.70 -3 8 0 15.60 4.50 2 -8 0 53.59 6.90 -2 8 0 47.70 5.50 -2 8 0 48.70 6.00 -2 8 0 41.70 5.60 -2 8 0 56.49 7.10 1 -8 0 23.80 3.90 1 -8 0 28.40 4.50 1 -8 0 26.30 4.40 -1 8 0 30.50 4.20 -1 8 0 26.60 3.90 -1 8 0 26.70 4.00 -1 8 0 21.20 4.20 0 -8 0 126.79 8.30 0 -8 0 123.19 8.10 0 -8 0 123.59 8.20 0 8 0 143.29 8.20 0 8 0 122.59 8.10 0 8 0 156.98 7.80 -1 -8 0 74.39 4.90 -1 -8 0 82.79 6.70 -1 -8 0 77.39 6.30 -1 -8 0 84.99 6.50 1 8 0 96.59 5.90 1 8 0 78.39 6.40 -2 -8 0 329.17 12.80 -2 -8 0 348.87 14.10 -2 -8 0 342.17 14.10 -2 -8 0 343.27 12.90 -2 -8 0 349.37 14.50 2 8 0 396.66 14.20 2 8 0 339.47 14.10 2 8 0 355.46 14.40 -3 -8 0 6.80 3.00 -3 -8 0 8.00 1.90 -3 -8 0 10.50 2.90 -3 -8 0 9.10 3.50 -3 -8 0 8.20 3.20 3 8 0 7.80 3.00 3 8 0 7.30 3.10 3 8 0 5.70 3.20 -4 -8 0 3.00 3.30 -4 -8 0 0.10 1.20 -4 -8 0 -3.70 2.50 4 8 0 -2.10 2.80 4 8 0 2.00 3.20 4 8 0 -4.50 2.60 -5 -8 0 4.30 4.10 -5 -8 0 -1.50 3.00 -5 -8 0 -2.30 4.20 5 8 0 -1.20 3.50 5 8 0 1.20 3.60 5 8 0 2.60 3.50 -6 -8 0 9.30 6.00 -6 -8 0 0.90 4.60 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10 0 3.90 4.30 -1 10 0 -2.10 4.20 0 -10 0 33.40 6.50 0 -10 0 40.90 6.00 0 -10 0 53.29 6.90 0 10 0 43.10 6.00 0 10 0 36.10 5.50 0 10 0 48.20 5.90 0 10 0 44.60 5.60 -1 -10 0 61.69 7.60 -1 -10 0 61.99 8.20 -1 -10 0 68.79 7.10 -1 -10 0 61.49 5.40 1 10 0 60.09 7.60 1 10 0 66.59 7.50 1 10 0 61.39 8.00 1 10 0 61.69 7.60 -2 -10 0 67.69 7.70 -2 -10 0 63.39 5.70 -2 -10 0 64.89 8.20 2 10 0 64.89 7.20 2 10 0 70.59 7.80 -3 -10 0 29.30 4.30 -3 -10 0 35.90 5.90 -3 -10 0 38.10 4.90 3 10 0 32.00 5.20 3 10 0 21.90 4.70 3 10 0 22.20 4.60 -4 -10 0 7.40 3.60 -4 -10 0 7.40 4.40 -4 -10 0 5.20 2.30 4 10 0 9.30 4.60 4 10 0 11.10 4.50 4 10 0 12.50 4.30 -5 -10 0 1.50 4.50 -5 -10 0 -7.60 3.10 -5 -10 0 3.70 5.70 5 10 0 -2.80 4.30 5 10 0 2.50 4.70 5 10 0 -5.70 4.90 -6 -10 0 4.40 6.10 -6 -10 0 7.50 4.20 6 10 0 4.80 6.10 6 10 0 7.00 5.80 6 10 0 5.10 5.30 3 -11 0 -14.10 6.30 3 -11 0 -0.20 9.30 3 -11 0 2.40 6.80 3 -11 0 2.50 7.10 -3 11 0 1.90 6.50 -3 11 0 8.70 7.80 -3 11 0 15.50 7.20 2 -11 0 -9.50 7.40 2 -11 0 8.80 6.20 2 -11 0 1.00 5.60 2 -11 0 -2.00 5.80 -2 11 0 -8.40 5.40 -2 11 0 -0.50 6.10 -2 11 0 -3.50 5.20 1 -11 0 -1.30 5.90 1 -11 0 7.70 5.00 1 -11 0 8.00 5.10 1 -11 0 5.70 5.60 -1 11 0 -4.80 4.50 -1 11 0 0.50 4.90 -1 11 0 2.10 5.40 -1 11 0 5.70 5.10 0 -11 0 4.70 4.60 0 -11 0 14.50 5.30 0 -11 0 12.30 4.70 0 11 0 25.60 5.70 0 11 0 16.30 5.10 0 11 0 3.80 5.10 0 11 0 12.70 4.60 -1 -11 0 46.10 6.70 -1 -11 0 21.90 5.20 -1 -11 0 29.30 5.90 1 11 0 27.50 5.30 1 11 0 32.20 5.40 1 11 0 27.40 5.90 1 11 0 26.00 5.50 -2 -11 0 8.00 3.50 -2 -11 0 5.10 3.30 -2 -11 0 9.70 5.30 -2 -11 0 5.30 4.20 2 11 0 12.50 5.00 2 11 0 1.50 4.40 2 11 0 14.80 4.70 2 11 0 8.60 4.30 -3 -11 0 24.90 5.20 -3 -11 0 21.00 4.20 -3 -11 0 29.50 6.30 3 11 0 29.90 5.90 3 11 0 36.30 5.90 3 11 0 27.90 5.20 -4 -11 0 2.20 2.70 -4 -11 0 1.10 4.50 -4 -11 0 -3.50 5.50 -4 -11 0 10.70 3.90 -4 -11 0 18.00 5.70 4 11 0 7.10 5.30 4 11 0 9.50 4.70 4 11 0 6.30 5.00 -5 -11 0 5.00 4.10 -5 -11 0 12.20 5.80 5 11 0 9.00 5.60 5 11 0 13.50 5.50 5 11 0 -2.70 5.70 2 -12 0 39.50 8.60 2 -12 0 44.00 8.40 2 -12 0 33.00 8.70 2 -12 0 41.00 9.60 -2 12 0 19.70 8.20 -2 12 0 49.50 9.50 -2 12 0 33.30 8.10 1 -12 0 39.50 8.50 1 -12 0 33.10 7.10 1 -12 0 30.70 7.50 1 -12 0 29.10 7.10 -1 12 0 27.70 7.40 -1 12 0 50.59 7.80 -1 12 0 28.80 7.70 -1 12 0 17.40 6.60 0 -12 0 9.30 5.70 0 -12 0 -6.70 5.90 0 -12 0 -0.20 5.70 0 -12 0 3.00 6.00 0 12 0 10.00 6.20 0 12 0 4.70 5.50 0 12 0 12.50 6.20 0 12 0 8.70 5.60 -1 -12 0 -2.70 5.10 -1 -12 0 1.50 4.80 -1 -12 0 -0.80 5.30 1 12 0 -2.40 4.90 1 12 0 2.10 5.30 1 12 0 6.70 5.10 1 12 0 6.10 5.60 -2 -12 0 38.60 6.80 -2 -12 0 30.20 4.70 -2 -12 0 22.20 6.50 2 12 0 41.80 7.20 2 12 0 42.90 6.80 2 12 0 41.80 6.90 2 12 0 31.60 6.50 -3 -12 0 2.10 5.90 -3 -12 0 -2.60 3.70 -3 -12 0 3.50 5.40 -3 -12 0 0.00 3.50 3 12 0 1.20 5.50 3 12 0 4.60 5.80 -4 -12 0 6.80 6.00 -4 -12 0 9.90 4.10 -4 -12 0 15.30 7.20 4 12 0 9.20 6.30 4 12 0 2.90 5.30 4 12 0 18.90 6.30 -5 -12 0 31.80 5.70 -5 -12 0 22.60 7.60 -5 -12 0 18.60 3.00 5 12 0 36.50 7.70 5 12 0 20.90 7.40 5 12 0 3.80 5.90 0 -13 0 -7.50 6.40 0 -13 0 -15.20 7.90 0 -13 0 4.70 7.30 0 -13 0 3.30 7.50 0 13 0 0.00 6.60 0 13 0 -6.80 6.40 0 13 0 -1.30 7.20 0 13 0 0.20 7.30 -1 -13 0 24.80 7.50 -1 -13 0 33.00 8.30 -1 -13 0 28.70 8.00 -1 -13 0 14.10 6.10 1 13 0 17.50 6.70 1 13 0 19.80 7.60 1 13 0 13.10 6.70 -2 -13 0 -10.70 7.70 -2 -13 0 1.50 4.10 -2 -13 0 8.30 7.50 -2 -13 0 16.70 5.60 -2 -13 0 9.30 6.50 2 13 0 20.90 7.70 2 13 0 2.50 6.50 2 13 0 14.30 6.50 2 13 0 7.50 6.50 -3 -13 0 8.00 6.00 -3 -13 0 -3.10 6.50 -3 -13 0 5.30 8.00 -3 -13 0 8.90 4.40 3 13 0 4.30 5.90 3 13 0 -8.90 6.60 3 13 0 22.50 7.50 3 13 0 13.20 7.40 3 13 -1 1.80 6.60 3 13 -1 13.20 8.80 3 13 -1 7.80 6.30 -3 -13 1 -3.50 8.00 -3 -13 1 6.50 7.00 -3 -13 1 9.10 4.10 -3 -13 1 15.50 8.10 2 13 -1 2.20 6.00 2 13 -1 -8.00 6.10 2 13 -1 11.10 7.40 -2 -13 1 -0.10 3.90 -2 -13 1 -0.20 7.30 -2 -13 1 7.60 5.30 -2 -13 1 -2.50 6.60 -2 -13 1 -2.20 7.80 1 13 -1 29.10 7.70 1 13 -1 23.10 7.20 1 13 -1 19.40 7.20 1 13 -1 20.30 7.60 -1 -13 1 17.40 7.60 -1 -13 1 10.20 7.70 -1 -13 1 31.30 9.10 -1 -13 1 19.10 6.30 0 13 -1 10.20 7.70 0 13 -1 -2.20 6.60 0 13 -1 -10.30 6.30 0 13 -1 7.70 7.60 0 -13 1 13.50 8.40 0 -13 1 0.40 7.00 0 -13 1 7.80 7.80 0 -13 1 -9.80 6.40 5 12 -1 6.60 6.60 5 12 -1 10.30 6.90 5 12 -1 24.20 7.60 -5 -12 1 -1.80 7.90 -5 -12 1 14.90 7.30 -5 -12 1 11.50 2.70 -5 -12 1 12.40 4.90 4 12 -1 12.90 6.50 4 12 -1 26.00 7.00 4 12 -1 10.60 5.80 -4 -12 1 28.00 7.80 -4 -12 1 12.40 6.20 -4 -12 1 20.50 4.70 3 12 -1 7.10 5.60 3 12 -1 -0.50 5.70 -3 -12 1 -1.00 5.40 -3 -12 1 -4.20 3.20 -3 -12 1 -5.80 6.00 -3 -12 1 -8.20 3.40 2 12 -1 11.40 5.20 2 12 -1 8.40 5.80 2 12 -1 24.10 6.50 2 12 -1 19.40 5.90 -2 -12 1 22.50 6.10 -2 -12 1 4.50 6.10 -2 -12 1 16.20 5.20 1 12 -1 13.40 6.00 1 12 -1 10.00 5.50 1 12 -1 2.60 5.30 1 12 -1 -0.30 5.60 -1 -12 1 5.50 5.50 -1 -12 1 15.80 6.10 -1 -12 1 8.90 4.80 -1 -12 1 3.30 6.70 0 12 -1 -5.10 5.70 0 12 -1 5.80 5.50 0 12 -1 7.90 5.40 0 12 -1 15.00 11.50 0 -12 1 11.20 6.80 0 -12 1 11.20 6.50 0 -12 1 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141.09 7.90 -3 -10 4 153.08 11.00 2 10 -4 -4.50 3.70 2 10 -4 2.80 4.00 2 10 -4 -3.50 3.60 -2 -10 4 -2.10 4.10 -2 -10 4 -5.10 5.50 -2 -10 4 -0.70 2.40 1 10 -4 16.20 4.60 0 10 -4 55.79 6.80 0 10 -4 41.60 6.30 0 10 -4 33.40 5.50 0 10 -4 47.50 6.00 0 -10 4 47.20 7.00 -1 10 -4 12.60 8.60 -1 10 -4 11.70 5.10 -1 10 -4 16.50 4.60 1 -10 4 18.60 5.60 1 -10 4 27.40 5.70 -2 10 -4 28.20 6.10 -2 10 -4 20.30 2.40 -2 10 -4 18.50 6.30 -2 10 -4 32.60 6.30 2 -10 4 9.30 5.40 2 -10 4 16.40 6.70 2 -10 4 12.20 5.70 -3 10 -4 125.69 13.50 -3 10 -4 134.89 12.90 -3 10 -4 127.59 12.00 3 -10 4 135.49 13.50 3 -10 4 125.19 13.00 3 -10 4 142.79 13.90 -4 10 -4 11.80 8.00 -4 10 -4 22.40 7.60 -4 10 -4 7.10 7.80 4 -10 4 -8.90 7.30 4 -10 4 -1.90 8.00 4 -10 4 16.70 9.50 7 9 -4 42.90 8.20 7 9 -4 34.80 7.80 7 9 -4 32.80 8.40 -7 -9 4 51.69 12.40 -7 -9 4 19.20 8.10 6 9 -4 15.50 5.90 6 9 -4 14.60 6.40 6 9 -4 12.30 6.00 -6 -9 4 12.10 4.40 -6 -9 4 14.60 7.80 -6 -9 4 12.30 6.10 5 9 -4 6.10 4.90 5 9 -4 6.20 4.90 5 9 -4 4.50 4.40 -5 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4 13.60 9.70 5 -9 4 0.40 7.60 5 -9 4 -2.50 7.80 7 8 -4 2.40 6.40 7 8 -4 2.10 6.70 7 8 -4 5.80 6.30 7 8 -4 4.50 6.10 -7 -8 4 1.70 6.60 -7 -8 4 7.70 9.40 6 8 -4 195.48 13.00 6 8 -4 160.18 19.20 6 8 -4 176.88 12.20 -6 -8 4 228.98 14.30 5 8 -4 27.60 5.10 5 8 -4 20.50 5.20 5 8 -4 33.90 5.50 4 8 -4 160.58 9.60 4 8 -4 150.38 10.30 -4 -8 4 159.08 8.30 -4 -8 4 200.08 11.00 3 8 -4 -0.90 3.10 3 8 -4 -1.70 2.90 3 8 -4 -2.10 2.70 -3 -8 4 2.50 2.20 -3 -8 4 2.10 3.00 -3 -8 4 -1.20 3.00 -3 -8 4 0.90 3.50 2 8 -4 171.38 9.80 2 8 -4 172.88 9.70 2 8 -4 174.98 9.40 -2 -8 4 169.58 9.80 -2 -8 4 174.48 9.70 -2 -8 4 164.98 7.30 -2 -8 4 168.58 9.50 1 8 -4 56.39 6.30 1 8 -4 58.19 5.90 -1 -8 4 52.89 6.00 -1 -8 4 54.69 3.80 -1 -8 4 53.39 6.00 -1 -8 4 50.19 6.40 0 8 -4 187.38 9.30 0 8 -4 180.48 10.30 0 8 -4 173.88 9.50 0 8 -4 178.78 10.20 0 -8 4 188.28 10.00 0 -8 4 178.68 10.10 0 -8 4 194.88 10.70 -1 8 -4 54.99 6.80 -1 8 -4 59.59 6.10 -1 8 -4 63.99 7.10 -1 8 -4 54.99 4.20 1 -8 4 38.30 5.30 1 -8 4 52.69 6.50 -2 8 -4 10.50 3.10 -2 8 -4 11.50 1.90 -2 8 -4 7.60 4.30 -2 8 -4 13.20 4.30 2 -8 4 6.40 4.20 2 -8 4 8.40 4.30 -3 8 -4 51.69 6.80 -3 8 -4 58.19 7.10 -3 8 -4 61.69 6.60 3 -8 4 52.99 7.20 -4 8 -4 3.00 5.90 -4 8 -4 12.70 6.10 4 -8 4 10.70 4.80 4 -8 4 21.20 6.80 4 -8 4 14.40 5.40 4 -8 4 9.70 5.10 -5 8 -4 56.09 9.30 -5 8 -4 64.19 7.90 -5 8 -4 62.99 9.60 5 -8 4 52.79 7.40 5 -8 4 49.90 8.60 5 -8 4 48.30 8.20 5 -8 4 62.89 9.90 7 7 -4 7.50 6.00 7 7 -4 0.50 6.40 7 7 -4 -6.60 5.60 7 7 -4 6.50 5.90 -7 -7 4 3.40 14.10 -7 -7 4 11.10 6.40 6 7 -4 3.80 5.10 6 7 -4 7.70 4.80 6 7 -4 1.50 4.40 -6 -7 4 8.60 6.20 5 7 -4 -1.60 3.80 5 7 -4 5.10 3.80 5 7 -4 3.00 3.40 4 7 -4 6.00 3.00 4 7 -4 1.70 2.90 4 7 -4 -3.20 3.00 -4 -7 4 3.80 3.60 -4 -7 4 5.90 3.30 3 7 -4 70.49 6.60 3 7 -4 77.99 6.60 -3 -7 4 77.59 6.50 -3 -7 4 73.79 6.50 -3 -7 4 72.09 6.70 -3 -7 4 77.29 5.10 2 7 -4 40.60 5.50 -2 -7 4 42.80 3.50 -2 -7 4 42.70 5.60 -2 -7 4 53.29 5.50 -2 -7 4 47.50 5.20 1 7 -4 49.10 5.60 1 7 -4 60.59 4.80 1 7 -4 68.59 5.00 -1 -7 4 44.40 5.50 -1 -7 4 50.29 3.40 -1 -7 4 44.10 5.10 -1 -7 4 52.59 5.40 0 7 -4 0.10 2.60 0 7 -4 1.90 2.10 0 -7 4 -5.30 2.20 0 -7 4 1.30 2.80 0 -7 4 0.50 2.50 -1 7 -4 -2.70 2.60 -1 7 -4 -1.80 1.70 -1 7 -4 0.40 2.30 1 -7 4 -1.60 2.50 1 -7 4 -0.80 2.70 1 -7 4 -0.20 2.80 -2 7 -4 22.40 4.40 -2 7 -4 23.70 4.40 -2 7 -4 27.30 2.60 -2 7 -4 27.00 2.80 -2 7 -4 20.50 3.60 2 -7 4 19.40 4.00 2 -7 4 19.20 4.30 -3 7 -4 29.90 5.40 -3 7 -4 28.40 5.50 -3 7 -4 35.10 4.40 -3 7 -4 32.00 6.70 -3 7 -4 34.50 2.50 3 -7 4 31.70 4.30 3 -7 4 21.80 4.60 3 -7 4 37.60 5.70 -4 7 -4 -1.60 4.70 -4 7 -4 9.40 4.00 -4 7 -4 4.70 4.40 4 -7 4 3.50 4.90 4 -7 4 -0.80 4.20 4 -7 4 -3.00 3.50 -5 7 -4 10.70 6.60 -5 7 -4 26.30 6.10 -5 7 -4 36.70 7.60 5 -7 4 27.60 7.10 5 -7 4 27.40 5.50 5 -7 4 34.60 6.50 5 -7 4 18.20 7.10 -6 7 -4 19.90 9.40 -6 7 -4 19.20 8.80 -6 7 -4 38.30 7.30 6 -7 4 21.60 7.00 6 -7 4 19.50 7.70 6 -7 4 28.20 8.80 6 -7 4 43.00 9.80 8 6 -4 15.30 8.30 8 6 -4 -13.90 7.00 8 6 -4 -10.60 6.90 8 6 -4 3.40 7.40 -8 -6 4 6.40 12.10 -8 -6 4 3.30 7.70 7 6 -4 322.37 15.80 7 6 -4 305.87 17.80 7 6 -4 304.37 17.20 7 6 -4 315.67 16.90 -7 -6 4 308.47 17.00 6 6 -4 7.60 4.30 6 6 -4 2.00 4.50 6 6 -4 -6.60 4.20 -6 -6 4 -13.60 4.90 5 6 -4 138.29 9.40 5 6 -4 145.19 8.80 5 6 -4 123.59 9.40 4 6 -4 16.70 3.50 4 6 -4 12.70 3.40 -4 -6 4 12.60 3.40 -4 -6 4 9.20 3.90 3 6 -4 21.50 3.20 3 6 -4 14.60 3.30 -3 -6 4 16.70 3.50 -3 -6 4 14.30 3.20 -3 -6 4 8.60 2.90 2 6 -4 21.90 3.50 2 6 -4 23.40 3.20 2 6 -4 22.70 3.30 -2 -6 4 22.60 3.20 -2 -6 4 27.70 3.80 -2 -6 4 24.30 3.20 -2 -6 4 27.70 2.80 1 6 -4 4.30 2.00 1 6 -4 1.30 2.30 1 6 -4 -0.90 1.80 -1 -6 4 2.40 2.20 -1 -6 4 0.20 1.90 -1 -6 4 0.50 1.20 -1 -6 4 4.00 2.40 0 6 -4 106.59 6.70 0 6 -4 94.49 5.90 0 6 -4 99.09 5.70 0 6 -4 101.29 6.40 0 -6 4 96.19 6.40 0 -6 4 101.39 4.10 0 -6 4 103.39 6.60 0 -6 4 91.69 6.10 -1 6 -4 15.20 3.20 -1 6 -4 12.50 2.70 -1 6 -4 12.20 2.90 -1 6 -4 12.20 2.60 -1 6 -4 15.00 1.70 1 -6 4 8.10 2.80 1 -6 4 15.10 3.30 1 -6 4 15.90 2.80 -2 6 -4 22.40 3.20 -2 6 -4 27.80 2.40 -2 6 -4 27.10 4.20 -2 6 -4 33.90 3.00 2 -6 4 26.30 3.80 2 -6 4 28.30 4.20 -3 6 -4 403.26 16.50 -3 6 -4 400.36 15.00 -3 6 -4 386.26 12.00 -3 6 -4 381.76 16.50 3 -6 4 388.56 16.50 3 -6 4 377.86 15.70 3 -6 4 358.16 14.60 3 -6 4 384.96 16.40 -4 6 -4 138.99 10.50 -4 6 -4 141.99 10.70 4 -6 4 127.49 8.70 4 -6 4 157.98 10.80 4 -6 4 129.79 9.40 -5 6 -4 -0.30 5.30 -5 6 -4 -2.80 3.90 -5 6 -4 2.30 5.20 5 -6 4 -7.00 4.50 5 -6 4 -3.20 4.90 5 -6 4 7.10 4.70 5 -6 4 2.40 4.80 -6 6 -4 11.90 8.10 -6 6 -4 -2.30 6.90 -6 6 -4 4.20 5.30 6 -6 4 11.90 7.00 6 -6 4 10.70 7.20 6 -6 4 1.40 5.20 6 -6 4 -0.20 5.70 8 5 -4 1.70 6.60 8 5 -4 -4.20 7.40 8 5 -4 -1.20 6.80 8 5 -4 8.20 7.30 -8 -5 4 -16.20 9.60 -8 -5 4 0.70 7.30 7 5 -4 28.60 6.50 7 5 -4 34.50 6.10 7 5 -4 10.90 5.50 7 5 -4 32.30 6.40 -7 -5 4 29.80 6.60 -7 -5 4 8.50 11.30 6 5 -4 39.50 5.60 6 5 -4 32.90 5.80 6 5 -4 29.60 5.40 -6 -5 4 41.80 6.60 5 5 -4 107.89 8.20 5 5 -4 106.39 8.10 5 5 -4 131.59 7.10 -5 -5 4 98.59 8.60 -5 -5 4 109.79 8.50 4 5 -4 2.40 2.30 4 5 -4 -1.30 2.40 -4 -5 4 0.00 3.00 -4 -5 4 3.50 2.70 -4 -5 4 2.10 0.60 3 5 -4 -1.90 2.00 3 5 -4 0.20 1.90 3 5 -4 0.70 1.70 -3 -5 4 0.00 2.00 -3 -5 4 2.10 2.40 -3 -5 4 -1.30 1.80 2 5 -4 7.10 2.20 2 5 -4 8.90 2.10 2 5 -4 10.10 2.60 -2 -5 4 7.00 2.00 -2 -5 4 8.80 2.40 -2 -5 4 5.30 2.20 1 5 -4 7.00 2.10 1 5 -4 6.00 1.90 1 5 -4 7.30 2.10 -1 -5 4 6.70 2.00 -1 -5 4 5.40 1.20 -1 -5 4 6.20 2.00 -1 -5 4 6.00 2.20 0 5 -4 20.60 2.70 0 5 -4 19.20 2.80 0 -5 4 17.20 2.60 0 -5 4 20.30 3.10 0 -5 4 21.60 1.70 0 -5 4 17.40 2.70 -1 5 -4 117.39 6.10 -1 5 -4 119.89 4.30 -1 5 -4 118.09 5.90 -1 5 -4 107.49 6.60 -1 5 -4 110.99 6.70 1 -5 4 112.79 6.90 1 -5 4 118.09 6.40 1 -5 4 116.09 6.60 -2 5 -4 8.00 2.80 -2 5 -4 5.60 2.50 -2 5 -4 5.50 2.10 -2 5 -4 9.60 1.50 2 -5 4 7.30 2.60 2 -5 4 7.90 2.60 2 -5 4 9.30 2.20 2 -5 4 6.50 2.30 -3 5 -4 56.49 3.10 -3 5 -4 58.29 5.20 -3 5 -4 54.19 6.00 -3 5 -4 61.79 6.20 3 -5 4 49.80 5.30 3 -5 4 53.19 4.80 3 -5 4 60.09 6.20 3 -5 4 51.99 5.50 -4 5 -4 24.80 4.90 -4 5 -4 31.60 5.00 4 -5 4 21.40 3.60 4 -5 4 25.30 4.80 4 -5 4 29.90 5.00 4 -5 4 21.60 5.00 -5 5 -4 8.30 3.90 -5 5 -4 11.90 4.90 -5 5 -4 -0.40 4.60 5 -5 4 4.30 3.80 5 -5 4 -7.80 4.20 5 -5 4 -6.60 4.10 -6 5 -4 2.60 5.40 -6 5 -4 5.40 6.90 -6 5 -4 10.40 6.20 6 -5 4 18.70 5.80 6 -5 4 2.20 5.80 6 -5 4 0.50 4.50 6 -5 4 -2.10 5.80 -7 5 -4 12.60 7.70 -7 5 -4 25.10 9.80 -7 5 -4 -6.40 8.20 7 -5 4 13.70 8.00 7 -5 4 12.20 7.70 7 -5 4 29.40 8.80 7 -5 4 8.50 6.50 8 4 -4 103.69 11.90 8 4 -4 113.79 13.90 8 4 -4 115.49 14.00 8 4 -4 74.09 10.30 -8 -4 4 110.09 14.60 -8 -4 4 97.19 13.10 7 4 -4 35.10 6.60 7 4 -4 35.20 6.90 7 4 -4 45.10 6.40 7 4 -4 42.40 6.70 -7 -4 4 36.20 6.60 6 4 -4 78.09 7.70 6 4 -4 75.39 8.40 6 4 -4 82.09 8.10 -6 -4 4 67.29 7.50 -6 -4 4 77.19 8.70 5 4 -4 13.80 3.40 5 4 -4 16.20 3.90 5 4 -4 6.40 3.20 -5 -4 4 14.20 3.90 -5 -4 4 12.00 3.60 4 4 -4 115.09 6.40 4 4 -4 106.49 7.20 4 4 -4 124.79 7.20 -4 -4 4 108.59 7.30 -4 -4 4 104.49 7.20 3 4 -4 71.39 5.10 3 4 -4 61.99 4.60 3 4 -4 50.19 4.90 -3 -4 4 54.49 5.10 -3 -4 4 60.69 5.00 2 4 -4 492.85 17.00 2 4 -4 502.75 16.30 2 4 -4 490.05 16.90 -2 -4 4 481.25 16.90 -2 -4 4 478.75 16.30 -2 -4 4 485.85 16.80 1 4 -4 36.60 3.20 1 4 -4 34.90 3.50 1 4 -4 39.50 3.70 -1 -4 4 32.90 3.50 -1 -4 4 32.00 3.10 -1 -4 4 38.80 3.60 0 4 -4 -0.70 1.50 0 4 -4 -0.70 1.50 0 4 -4 2.40 1.40 0 -4 4 -1.40 1.50 0 -4 4 -0.60 1.20 0 -4 4 0.00 0.60 0 -4 4 -0.80 1.20 -1 4 -4 -1.10 1.70 -1 4 -4 1.70 1.80 -1 4 -4 1.20 1.50 -1 4 -4 0.20 0.70 -1 4 -4 0.10 1.30 1 -4 4 -0.40 1.60 1 -4 4 -0.80 1.60 1 -4 4 0.40 1.50 -2 4 -4 61.39 5.00 -2 4 -4 61.49 5.10 -2 4 -4 54.29 4.10 -2 4 -4 62.39 3.00 2 -4 4 58.39 5.00 2 -4 4 70.49 4.80 2 -4 4 62.29 4.90 2 -4 4 54.69 4.00 -3 4 -4 150.98 8.30 -3 4 -4 148.19 5.60 -3 4 -4 144.49 8.30 -3 4 -4 152.38 7.20 3 -4 4 143.49 7.10 3 -4 4 152.88 8.50 3 -4 4 141.39 8.30 3 -4 4 149.09 7.90 -4 4 -4 82.69 5.90 -4 4 -4 85.09 7.30 4 -4 4 79.39 6.10 4 -4 4 77.69 7.30 4 -4 4 78.79 7.00 4 -4 4 72.49 6.70 -5 4 -4 166.88 11.20 -5 4 -4 173.68 11.30 5 -4 4 155.78 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1.80 1.50 1 3 -4 2.00 1.20 -1 -3 4 2.00 1.20 -1 -3 4 1.90 1.40 -1 -3 4 1.00 1.50 0 3 -4 0.00 1.10 0 3 -4 1.10 1.30 0 3 -4 -0.40 1.10 0 -3 4 0.70 1.30 0 -3 4 0.30 0.40 0 -3 4 0.50 1.10 0 -3 4 1.80 1.40 -1 3 -4 -0.20 1.40 -1 3 -4 0.40 1.40 -1 3 -4 0.70 1.00 1 -3 4 0.40 1.30 1 -3 4 0.30 1.50 -2 3 -4 268.47 10.70 -2 3 -4 274.77 8.80 -2 3 -4 262.27 9.50 -2 3 -4 281.27 10.80 2 -3 4 275.77 10.80 2 -3 4 268.97 10.40 2 -3 4 272.27 10.70 2 -3 4 258.17 9.50 -3 3 -4 11.80 2.80 -3 3 -4 15.00 2.90 -3 3 -4 13.90 2.10 -3 3 -4 17.50 1.90 3 -3 4 13.30 2.30 3 -3 4 12.50 2.80 3 -3 4 14.90 2.90 -4 3 -4 33.80 4.00 -4 3 -4 28.60 4.10 -4 3 -4 30.00 4.40 4 -3 4 32.30 4.30 4 -3 4 34.90 4.40 5 -3 4 3.20 3.70 5 -3 4 0.20 2.80 5 -3 4 -3.50 3.20 -6 3 -4 27.90 5.20 -6 3 -4 12.80 5.20 -6 3 -4 9.70 5.60 6 -3 4 21.50 5.50 6 -3 4 13.60 5.30 -7 3 -4 18.00 8.30 -7 3 -4 1.70 6.30 7 -3 4 -1.90 5.80 7 -3 4 10.50 5.60 7 -3 4 3.30 6.40 8 2 -4 -1.50 6.80 8 2 -4 8.90 6.40 8 2 -4 7.80 7.50 -8 -2 4 1.40 7.80 -8 -2 4 -0.50 7.70 7 2 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5.80 4.30 -6 -1 4 11.30 4.30 5 1 -4 51.39 5.70 5 1 -4 36.70 4.90 5 1 -4 47.30 3.70 -5 -1 4 50.79 6.20 4 1 -4 12.80 2.70 4 1 -4 11.80 1.70 4 1 -4 10.50 2.60 4 1 -4 8.40 2.70 -4 -1 4 3.80 2.50 -4 -1 4 9.90 2.70 3 1 -4 29.90 3.60 3 1 -4 37.20 3.90 3 1 -4 31.90 3.60 3 1 -4 28.40 2.30 -3 -1 4 35.40 3.80 -3 -1 4 30.10 2.40 -3 -1 4 30.80 3.70 2 1 -4 71.79 4.10 2 1 -4 70.49 4.30 2 1 -4 74.09 4.30 -2 -1 4 85.39 4.50 -2 -1 4 77.59 4.40 -2 -1 4 76.29 3.40 1 1 -4 161.98 6.30 1 1 -4 167.68 5.50 1 1 -4 169.58 6.30 1 1 -4 168.68 6.00 -1 -1 4 155.98 6.20 -1 -1 4 164.28 5.50 -1 -1 4 164.78 6.30 0 1 -4 10.80 1.30 0 1 -4 14.00 1.40 0 1 -4 13.30 1.70 0 -1 4 13.60 1.80 0 -1 4 13.40 1.70 0 -1 4 13.40 1.50 -1 1 -4 65.19 3.40 -1 1 -4 68.59 3.40 -1 1 -4 70.49 3.00 -1 1 -4 68.49 2.40 1 -1 4 61.29 3.30 1 -1 4 64.99 3.40 1 -1 4 64.19 2.40 -2 1 -4 74.49 3.40 -2 1 -4 64.49 3.90 -2 1 -4 70.59 3.30 -2 1 -4 63.39 3.90 2 -1 4 67.89 3.20 2 -1 4 70.69 4.00 2 -1 4 66.79 3.90 -3 1 -4 398.46 12.90 -3 1 -4 379.76 13.70 -3 1 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3.60 2.30 3 6 -6 4.00 3.00 -3 -6 6 -1.20 2.30 -3 -6 6 0.60 2.90 -3 -6 6 2.70 3.00 2 6 -6 77.99 6.40 2 6 -6 87.19 6.60 2 6 -6 94.99 5.80 -2 -6 6 99.79 6.80 -2 -6 6 86.59 6.50 -2 -6 6 93.59 6.00 1 6 -6 11.50 2.80 1 6 -6 5.60 2.60 1 6 -6 6.80 2.30 -1 -6 6 8.40 2.50 -1 -6 6 12.10 2.90 -1 -6 6 8.30 2.70 -1 -6 6 8.30 1.50 0 6 -6 4.90 2.00 0 6 -6 1.20 2.30 0 -6 6 2.50 2.50 0 -6 6 -2.30 2.20 0 -6 6 -0.50 2.00 -1 6 -6 15.80 3.30 -1 6 -6 11.90 2.40 -1 6 -6 13.50 3.20 -1 6 -6 22.40 3.20 1 -6 6 18.80 3.30 1 -6 6 12.10 3.10 1 -6 6 18.10 3.40 -2 6 -6 40.60 3.80 -2 6 -6 38.00 4.90 -2 6 -6 45.20 2.60 -2 6 -6 50.29 4.70 2 -6 6 36.00 4.70 2 -6 6 57.99 5.70 -3 6 -6 62.79 5.50 -3 6 -6 68.09 7.60 3 -6 6 63.39 7.10 3 -6 6 66.09 6.80 3 -6 6 59.59 7.50 3 -6 6 62.59 5.60 -4 6 -6 111.09 9.70 -4 6 -6 112.99 9.80 4 -6 6 98.29 7.50 4 -6 6 89.49 11.20 -5 6 -6 25.80 4.70 -5 6 -6 16.10 6.20 -5 6 -6 16.70 6.00 5 -6 6 18.70 6.00 5 -6 6 14.40 5.90 5 -6 6 14.00 4.40 -6 6 -6 7.50 7.30 -6 6 -6 26.40 9.30 -6 6 -6 10.30 6.00 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2.70 1.10 -5 -6 7 12.20 5.20 4 6 -7 2.00 3.10 4 6 -7 2.90 3.20 -4 -6 7 1.60 3.30 3 6 -7 21.80 4.00 3 6 -7 19.90 3.20 -3 -6 7 17.40 3.30 -3 -6 7 16.80 3.80 -3 -6 7 18.60 3.90 2 6 -7 89.19 6.80 2 6 -7 70.89 6.30 2 6 -7 69.59 5.30 -2 -6 7 81.89 6.60 -2 -6 7 81.79 5.70 -2 -6 7 74.29 6.80 1 6 -7 -0.10 2.00 1 6 -7 -0.30 2.20 1 6 -7 -0.10 2.30 -1 -6 7 0.30 2.50 -1 -6 7 0.20 1.90 -1 -6 7 0.50 2.40 -1 -6 7 0.90 1.10 0 6 -7 2.60 2.60 0 6 -7 2.00 2.00 0 -6 7 5.70 2.60 0 -6 7 3.90 2.30 0 -6 7 6.00 3.00 -1 6 -7 5.00 3.00 -1 6 -7 8.20 2.20 -1 6 -7 6.80 2.80 1 -6 7 10.00 2.90 1 -6 7 5.80 2.60 1 -6 7 11.50 3.20 -2 6 -7 48.60 6.20 -2 6 -7 52.39 3.80 -2 6 -7 46.60 4.70 -2 6 -7 54.19 2.30 2 -6 7 53.99 5.90 2 -6 7 51.49 6.20 -3 6 -7 30.80 3.40 -3 6 -7 23.70 4.90 -3 6 -7 29.10 3.70 3 -6 7 35.40 5.10 -4 6 -7 46.80 6.50 -4 6 -7 50.29 4.20 -4 6 -7 56.59 6.90 4 -6 7 55.89 6.20 4 -6 7 42.30 6.30 -5 6 -7 48.30 8.00 -5 6 -7 22.90 4.90 -5 6 -7 41.70 7.10 5 -6 7 35.80 5.40 5 -6 7 46.60 7.30 5 -6 7 34.10 6.80 -6 6 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29.90 9.40 7 -4 -7 23.50 6.50 -7 4 7 17.70 8.80 -7 4 7 15.60 7.80 -7 4 7 8.00 8.00 6 -4 -7 18.80 4.70 6 -4 -7 12.60 5.40 6 -4 -7 9.90 6.10 6 -4 -7 17.30 7.00 6 -4 -7 16.50 6.10 -6 4 7 14.50 5.80 -6 4 7 10.20 6.10 -6 4 7 22.60 6.60 5 -4 -7 30.30 5.90 5 -4 -7 37.80 5.30 5 -4 -7 30.20 4.20 -5 4 7 25.50 5.70 -5 4 7 26.50 5.20 -5 4 7 31.80 5.70 4 -4 -7 5.60 3.10 4 -4 -7 11.30 4.10 4 -4 -7 5.90 2.70 -4 4 7 7.20 3.40 -4 4 7 10.80 3.60 -4 4 7 5.40 3.50 3 -4 -7 40.90 4.70 3 -4 -7 46.80 5.50 3 -4 -7 40.70 4.30 3 -4 -7 40.00 2.60 3 -4 -7 41.50 4.10 3 -4 -7 35.40 4.30 -3 4 7 49.20 5.20 -3 4 7 46.00 5.20 -3 4 7 42.40 4.50 2 -4 -7 98.19 6.00 2 -4 -7 93.39 5.90 2 -4 -7 90.79 5.90 2 -4 -7 82.19 4.80 2 -4 -7 97.29 3.90 2 -4 -7 90.39 6.30 -2 4 7 103.29 6.00 -2 4 7 102.19 6.40 -2 4 7 91.59 5.60 1 -4 -7 6.40 1.70 1 -4 -7 7.50 2.10 1 -4 -7 5.20 1.70 1 -4 -7 7.30 2.30 1 -4 -7 5.80 1.60 1 -4 -7 8.60 1.40 -1 4 7 4.30 1.60 -1 4 7 5.30 1.50 -1 4 7 8.10 2.20 -1 4 7 6.00 1.70 -1 4 7 7.10 2.20 0 -4 -7 -0.30 1.20 0 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8 7 18.90 5.30 -3 8 7 26.80 5.10 -3 8 7 20.20 5.10 2 -8 -7 1.10 3.70 2 -8 -7 8.90 3.60 2 -8 -7 0.10 3.00 2 -8 -7 -0.40 3.40 -2 8 7 2.90 3.40 -2 8 7 4.60 3.50 -2 8 7 2.10 3.80 -2 8 7 -1.50 3.90 1 -8 -7 -2.30 2.60 1 -8 -7 -2.20 2.90 1 -8 -7 2.90 2.80 -1 8 7 -1.00 2.50 -1 8 7 2.10 3.30 -1 8 7 3.20 2.80 0 -8 -7 3.00 2.70 0 -8 -7 7.10 3.10 0 -8 -7 2.90 2.40 0 -8 -7 -0.50 2.40 0 8 7 4.80 3.20 0 8 7 -1.00 2.20 -1 -8 -7 135.79 6.90 -1 -8 -7 128.09 6.80 -1 -8 -7 119.59 7.80 -1 -8 -7 119.69 7.50 1 8 7 128.09 8.40 1 8 7 123.09 6.80 -2 -8 -7 124.39 6.40 -2 -8 -7 128.49 7.40 -2 -8 -7 132.59 6.80 -2 -8 -7 127.19 8.50 -2 -8 -7 121.49 7.50 2 8 7 129.89 6.70 2 8 7 126.39 8.40 2 8 7 122.79 8.30 -3 -8 -7 4.80 2.20 -3 -8 -7 0.60 2.20 -3 -8 -7 2.00 1.90 3 8 7 2.10 2.10 3 8 7 2.80 3.20 -4 -8 -7 21.30 3.20 -4 -8 -7 24.20 3.30 -4 -8 -7 18.50 4.00 4 8 7 22.40 3.20 4 8 7 22.80 3.20 -5 -8 -7 -2.30 2.80 -5 -8 -7 1.00 5.20 -5 -8 -7 -0.30 3.20 5 8 7 -4.00 4.30 5 8 7 4.90 2.80 5 8 7 1.90 2.80 -6 -8 -7 4.40 3.60 -6 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28.70 4.00 -1 -5 10 40.70 4.90 -1 -5 10 25.20 3.70 -1 -5 10 33.40 4.30 0 5 -10 36.50 4.20 0 5 -10 37.50 4.90 0 5 -10 26.80 3.90 0 -5 10 24.30 3.20 0 -5 10 25.80 3.70 -1 5 -10 3.00 2.60 -1 5 -10 3.00 2.80 -1 5 -10 4.90 1.60 1 -5 10 4.10 2.40 1 -5 10 4.20 2.80 -2 5 -10 -1.20 2.90 -2 5 -10 0.60 1.50 -2 5 -10 3.60 3.00 -2 5 -10 0.00 2.00 2 -5 10 4.30 2.70 2 -5 10 1.40 2.60 2 -5 10 2.10 2.90 -3 5 -10 98.49 5.60 -3 5 -10 96.69 3.40 -3 5 -10 98.99 8.50 -3 5 -10 98.99 5.50 3 -5 10 91.89 7.90 3 -5 10 102.39 8.00 3 -5 10 92.59 7.80 -4 5 -10 23.30 3.30 -4 5 -10 23.40 3.20 4 -5 10 18.40 4.70 4 -5 10 16.20 4.70 4 -5 10 22.30 3.10 -5 5 -10 0.90 3.20 -5 5 -10 10.30 6.10 -5 5 -10 7.00 2.90 5 -5 10 8.00 3.30 5 -5 10 -6.90 8.10 5 -5 10 9.00 5.10 5 -5 10 0.30 4.70 -6 5 -10 14.50 8.80 -6 5 -10 14.60 6.90 6 -5 10 21.70 6.90 6 -5 10 13.80 6.50 6 -5 10 13.60 4.80 6 -5 10 10.70 6.90 7 4 -10 22.00 6.60 7 4 -10 1.00 6.70 7 4 -10 8.70 7.00 7 4 -10 9.60 6.40 -7 -4 10 0.30 7.10 -7 -4 10 7.10 7.90 6 4 -10 13.50 5.50 6 4 -10 5.70 4.00 6 4 -10 6.20 5.60 6 4 -10 12.00 5.70 -6 -4 10 7.00 5.90 -6 -4 10 13.70 5.90 5 4 -10 115.99 9.60 5 4 -10 97.89 6.90 5 4 -10 107.59 9.70 5 4 -10 99.79 8.50 -5 -4 10 95.59 9.50 -5 -4 10 120.99 10.60 -5 -4 10 95.09 5.70 4 4 -10 9.20 4.00 4 4 -10 11.80 3.40 4 4 -10 7.80 2.60 -4 -4 10 8.30 3.70 -4 -4 10 13.70 3.90 -4 -4 10 10.10 2.20 3 4 -10 267.67 12.60 3 4 -10 267.27 10.50 3 4 -10 296.67 12.70 3 4 -10 287.57 11.80 -3 -4 10 253.27 12.30 2 4 -10 45.00 3.90 2 4 -10 52.99 5.40 2 4 -10 44.10 5.20 -2 -4 10 49.30 5.20 -2 -4 10 39.80 5.10 -2 -4 10 50.39 4.00 1 4 -10 1835.02 54.39 1 4 -10 1695.73 54.19 1 4 -10 1765.12 52.69 -1 -4 10 1796.32 52.79 -1 -4 10 1757.02 54.19 -1 -4 10 1805.92 54.39 0 4 -10 98.39 6.60 0 4 -10 107.39 5.90 0 4 -10 107.89 6.80 0 -4 10 110.79 3.60 0 -4 10 105.49 5.90 0 -4 10 108.29 6.60 0 -4 10 112.09 6.70 -1 4 -10 527.05 19.40 -1 4 -10 562.14 17.00 -1 4 -10 537.95 18.10 -1 4 -10 559.44 19.60 1 -4 10 542.95 18.80 1 -4 10 580.64 19.90 1 -4 10 552.44 19.50 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1.10 -4 3 -10 0.20 2.10 -4 3 -10 5.00 3.40 -4 3 -10 -0.90 3.20 4 -3 10 5.50 3.10 4 -3 10 1.00 1.70 4 -3 10 8.20 3.20 -5 3 -10 5.30 2.60 -5 3 -10 -4.70 4.40 5 -3 10 7.70 2.80 5 -3 10 3.60 4.10 5 -3 10 4.00 4.10 -6 3 -10 -6.10 5.80 -6 3 -10 5.00 5.10 6 -3 10 10.60 4.70 6 -3 10 2.90 3.40 6 -3 10 2.10 5.10 -7 3 -10 0.70 14.50 -7 3 -10 -0.80 7.10 7 -3 10 19.40 7.50 7 -3 10 9.70 6.60 7 2 -10 48.70 8.20 7 2 -10 59.09 9.30 7 2 -10 59.79 6.50 7 2 -10 40.40 8.10 -7 -2 10 21.70 8.00 -7 -2 10 40.80 8.30 6 2 -10 77.99 9.70 6 2 -10 38.30 6.40 6 2 -10 66.89 7.90 -6 -2 10 58.49 7.60 -6 -2 10 57.49 7.80 5 2 -10 23.20 3.30 5 2 -10 20.90 4.80 5 2 -10 28.70 5.30 5 2 -10 31.20 5.00 -5 -2 10 21.90 5.00 -5 -2 10 24.30 3.30 -5 -2 10 26.00 5.40 4 2 -10 789.32 27.70 4 2 -10 800.02 24.80 4 2 -10 776.22 27.30 4 2 -10 787.32 26.90 -4 -2 10 777.52 27.60 -4 -2 10 798.92 25.40 -4 -2 10 788.72 27.60 3 2 -10 4.10 2.70 3 2 -10 2.20 2.30 3 2 -10 -4.50 2.20 3 2 -10 0.80 1.30 -3 -2 10 3.50 1.90 -3 -2 10 -1.70 2.30 2 2 -10 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-5.70 5.80 -1 -1 24 -1.30 5.20 0 1 -24 0.60 4.30 0 1 -24 -3.40 3.40 0 -1 24 -1.30 5.80 0 -1 24 5.80 4.30 0 -1 24 -2.40 4.50 -1 1 -24 3.90 4.30 -1 1 -24 1.60 3.90 -1 1 -24 3.90 4.10 1 -1 24 7.00 4.20 1 -1 24 6.90 3.00 1 -1 24 3.60 4.40 -2 1 -24 3.40 4.10 -2 1 -24 4.80 4.30 -2 1 -24 -4.80 4.00 2 -1 24 3.00 4.00 2 -1 24 -3.60 4.30 2 -1 24 -5.50 3.90 -3 1 -24 12.80 4.70 -3 1 -24 1.90 4.50 -3 1 -24 -0.30 5.10 3 -1 24 6.00 5.00 3 -1 24 5.60 4.70 3 -1 24 1.30 4.50 2 0 -24 7.00 5.40 2 0 -24 11.00 5.80 2 0 -24 7.40 4.30 2 0 -24 12.30 5.30 -2 0 24 4.20 6.80 -2 0 24 10.00 5.50 -2 0 24 14.70 5.70 1 0 -24 8.40 4.60 1 0 -24 5.90 3.80 1 0 -24 6.60 4.30 1 0 -24 8.80 4.70 -1 0 24 9.30 4.90 -1 0 24 -0.30 6.00 -1 0 24 -1.00 4.60 0 0 -24 1.50 3.50 0 0 24 -1.00 3.80 0 0 24 -1.00 4.00 0 0 24 -3.00 5.80 -1 0 -24 27.00 5.50 1 0 24 32.50 4.70 1 0 24 28.50 3.10 1 0 24 26.90 4.50 1 0 24 28.60 6.80 -2 0 -24 14.90 4.80 -2 0 -24 15.30 4.10 -2 0 -24 17.80 3.90 2 0 24 25.10 4.20 2 0 24 11.30 6.50 2 0 24 27.30 4.50 2 0 24 31.80 4.40 -3 0 -24 2.90 3.50 3 0 24 -2.10 3.80 2 -1 -24 -3.30 4.80 2 -1 -24 -1.70 4.20 2 -1 -24 5.20 5.40 2 -1 -24 6.40 5.50 -2 1 24 8.20 5.30 -2 1 24 5.20 7.20 -2 1 24 1.40 5.10 1 -1 -24 8.00 4.40 1 -1 -24 -4.70 3.80 1 -1 -24 -1.60 4.00 1 -1 -24 3.30 4.40 -1 1 24 -2.70 4.20 -1 1 24 0.60 4.20 -1 1 24 5.30 6.70 0 -1 -24 -3.20 3.80 0 -1 -24 -3.80 3.70 0 1 24 -0.20 3.60 0 1 24 -1.60 3.60 0 1 24 -2.70 5.70 -1 -1 -24 18.10 5.00 -1 -1 -24 13.80 3.10 1 1 24 14.90 4.60 1 1 24 19.40 2.40 1 1 24 16.80 6.40 1 1 24 14.80 2.40 1 1 24 16.50 3.90 -2 -1 -24 22.90 2.80 -2 -1 -24 24.40 2.90 -2 -1 -24 23.90 5.50 2 1 24 23.80 4.00 2 1 24 26.00 7.10 2 1 24 22.90 3.50 2 1 24 31.40 4.40 -3 -1 -24 -0.40 2.00 -3 -1 -24 3.80 1.90 3 1 24 -0.80 2.90 3 1 24 -2.70 6.70 3 1 24 -10.50 4.20 2 -2 -24 65.49 7.20 2 -2 -24 97.59 9.70 2 -2 -24 70.49 7.80 2 -2 -24 80.69 9.70 -2 2 24 82.19 10.20 -2 2 24 73.09 9.90 -2 2 24 57.99 7.10 -2 2 24 84.09 10.70 1 -2 -24 2.00 4.80 1 -2 -24 -1.60 3.90 -1 2 24 -7.00 6.10 -1 2 24 1.10 4.10 -1 2 24 3.10 4.30 -1 2 24 0.00 4.00 0 -2 -24 10.00 4.60 0 -2 -24 7.50 3.60 0 2 24 -0.20 3.40 0 2 24 16.00 6.10 0 2 24 10.10 3.80 0 2 24 3.00 3.40 -1 -2 -24 10.80 1.40 -1 -2 -24 8.90 4.30 -1 -2 -24 9.70 1.30 1 2 24 10.50 1.70 1 2 24 4.10 2.70 1 2 24 23.20 6.30 1 2 24 9.40 2.60 1 2 24 10.70 1.80 -2 -2 -24 -1.60 4.00 2 2 24 -1.10 1.60 2 2 24 -8.60 5.70 2 2 24 -1.60 3.50 2 2 24 -5.10 3.10 3 2 24 2.60 6.90 1 -3 -24 7.90 3.70 1 -3 -24 5.80 4.20 -1 3 24 6.30 4.90 -1 3 24 5.30 4.10 -1 3 24 8.00 6.90 -1 3 24 4.80 5.50 0 -3 -24 -0.70 1.80 0 -3 -24 -2.70 1.90 0 -3 -24 -0.50 3.80 0 3 24 2.60 2.80 0 3 24 -4.90 2.80 0 3 24 5.20 6.70 -1 -3 -24 24.40 5.00 1 3 24 13.80 6.90 1 3 24 21.20 2.00 1 3 24 16.80 3.80 -2 -3 -24 3.40 4.30 2 3 24 -1.30 3.40 2 3 24 -0.10 6.10 2 3 24 -1.40 2.70 -3 -3 -24 -0.90 4.70 3 3 24 1.30 6.60 3 3 24 -5.10 4.70 1 -4 -24 91.69 6.70 1 -4 -24 90.59 8.90 1 -4 -24 105.39 7.10 -1 4 24 114.59 8.20 -1 4 24 91.79 8.50 -1 4 24 110.29 11.50 -1 4 24 73.89 10.50 0 -4 -24 -5.40 3.90 0 4 24 3.50 2.00 0 4 24 0.40 4.50 0 4 24 5.80 6.70 -1 -4 -24 13.10 5.00 1 4 24 2.20 6.80 1 4 24 9.60 1.30 -2 -4 -24 2.60 4.50 2 4 24 2.70 3.50 2 4 24 4.00 7.00 2 4 24 7.40 3.60 -1 -5 -24 27.50 6.00 1 5 24 26.20 3.20 1 5 24 32.40 5.80 1 5 24 15.40 7.80 0 3 -25 11.70 6.40 0 3 -25 6.80 4.40 0 3 -25 22.60 6.20 0 -3 25 14.00 3.30 0 -3 25 18.00 6.40 0 -3 25 18.30 6.30 1 2 -25 25.40 5.50 1 2 -25 22.10 6.20 1 2 -25 17.30 3.70 1 2 -25 10.90 6.40 -1 -2 25 27.00 6.90 -1 -2 25 26.90 6.80 -1 -2 25 20.50 7.80 0 2 -25 11.80 5.80 0 2 -25 8.40 5.70 0 2 -25 -2.90 4.80 0 -2 25 5.50 1.70 0 -2 25 5.80 5.20 0 -2 25 2.00 7.10 0 -2 25 2.40 5.70 -1 2 -25 25.30 6.20 -1 2 -25 8.20 5.60 -1 2 -25 17.50 5.40 1 -2 25 29.70 6.00 1 -2 25 19.80 5.40 1 -2 25 28.20 4.20 1 1 -25 1.60 3.60 1 1 -25 -8.20 5.10 1 1 -25 4.40 5.50 -1 -1 25 6.30 5.30 -1 -1 25 -0.40 7.00 -1 -1 25 2.50 5.60 0 1 -25 4.80 5.00 0 -1 25 13.40 5.70 0 -1 25 4.70 6.90 0 -1 25 16.90 5.10 -1 1 -25 -1.50 4.50 -1 1 -25 -1.70 4.50 1 -1 25 3.20 4.50 1 -1 25 -0.70 4.60 1 -1 25 10.90 6.80 1 -1 25 3.40 3.00 -2 1 -25 34.10 5.40 -2 1 -25 37.70 5.40 -2 1 -25 36.10 6.40 2 -1 25 43.80 5.90 2 -1 25 31.90 5.50 2 -1 25 43.20 5.40 1 0 -25 90.69 8.80 1 0 -25 129.89 10.50 1 0 -25 99.79 10.50 1 0 -25 120.59 10.50 -1 0 25 118.09 11.20 -1 0 25 105.29 12.70 -1 0 25 123.59 10.50 0 0 -25 2.00 4.50 0 0 -25 -2.80 4.40 0 0 25 -2.80 6.50 0 0 25 -1.80 4.80 0 0 25 3.70 4.20 1 0 25 35.00 4.20 1 0 25 24.40 3.10 1 0 25 19.70 4.60 1 0 25 26.10 7.00 1 0 25 36.60 5.10 -2 0 -25 55.39 8.40 -2 0 -25 43.50 4.90 2 0 25 61.29 7.20 2 0 25 34.10 8.30 2 0 25 60.59 7.40 1 -1 -25 106.99 9.20 1 -1 -25 129.69 10.10 1 -1 -25 112.09 10.00 1 -1 -25 114.59 9.50 -1 1 25 121.89 11.00 -1 1 25 129.99 14.50 -1 1 25 110.49 10.10 0 -1 -25 37.40 6.00 0 -1 -25 25.90 4.60 0 1 25 27.50 5.00 0 1 25 24.20 7.70 0 1 25 33.90 5.20 -1 -1 -25 9.10 3.20 -1 -1 -25 5.90 5.40 -1 -1 -25 7.30 3.10 1 1 25 9.80 1.80 1 1 25 12.40 6.90 1 1 25 7.60 1.60 1 1 25 2.40 3.40 1 1 25 11.30 4.00 -2 -1 -25 -0.80 4.80 -2 -1 -25 0.90 2.10 -2 -1 -25 4.40 2.30 2 1 25 -6.20 3.60 2 1 25 4.20 3.10 2 1 25 1.00 7.00 2 1 25 1.00 3.50 1 -2 -25 18.00 4.70 1 -2 -25 10.70 4.80 -1 2 25 14.20 4.80 -1 2 25 10.80 4.60 -1 2 25 12.70 5.10 -1 2 25 13.10 7.70 0 -2 -25 128.09 7.20 0 -2 -25 114.99 9.40 0 -2 -25 121.89 7.40 0 2 25 109.59 13.30 0 2 25 125.99 8.60 0 2 25 110.39 8.30 -1 -2 -25 2.00 4.70 1 2 25 1.50 2.80 1 2 25 -0.90 6.80 1 2 25 4.10 2.60 -2 -2 -25 -4.00 4.30 2 2 25 1.70 3.70 2 2 25 -1.40 6.70 2 2 25 1.10 3.30 0 -3 -25 27.70 5.60 0 -3 -25 27.60 2.20 0 3 25 23.70 7.60 0 3 25 29.40 3.70 -1 -3 -25 20.80 6.10 1 3 25 16.00 4.00 1 3 25 18.20 7.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 63807 _shelx_res_file ; TITL mo_1121_3_0m_a.res in P-1 mo_1121_3_0m.res created by SHELXL-2018/3 at 17:19:34 on 17-Apr-2019 REM Old TITL mo_1121_3_0m in P-1 REM SHELXT solution in P-1: R1 0.191, Rweak 0.009, Alpha 0.042 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C33 Cl CELL 0.71073 6.9477 10.8782 20.8769 89.11 87.052 78.876 ZERR 2 0.0004 0.0007 0.0011 0.003 0.003 0.003 LATT 1 SFAC C H N O S UNIT 48 124 4 14 2 EQIV $1 1+X,+Y,+Z EQIV $2 -X,1-Y,-Z EQIV $3 1-X,1-Y,-Z EQIV $4 -X,-Y,-Z EQIV $5 1-X,-Y,-Z L.S. 10 PLAN 1 SIZE 0.03 0.04 0.05 TEMP -122.76 HTAB O5 O6 HTAB O5 O3_$1 HTAB O6 O1_$2 HTAB O6 O2_$3 HTAB O7 O1_$4 HTAB O7 O4 HTAB N1 O3 HTAB N1 O5 HTAB N1 O4_$2 HTAB N2 O2 HTAB N2 O7_$5 HTAB N2 O1_$4 BOND $H conf more -1 list 4 fmap 2 53 acta REM REM REM WGHT 0.063000 0.384000 FVAR 0.44664 S1 5 -0.031197 0.245746 0.015172 11.00000 0.01740 0.01695 = 0.01923 -0.00098 -0.00217 -0.00339 O1 4 -0.164912 0.160444 0.033280 11.00000 0.03300 0.02945 = 0.03775 0.00520 -0.00335 -0.01940 O2 4 0.152078 0.209505 0.049280 11.00000 0.02134 0.03049 = 0.02849 0.00289 -0.00892 -0.00060 O3 4 -0.121343 0.375309 0.032202 11.00000 0.02507 0.01782 = 0.02380 -0.00409 -0.00040 0.00069 O4 4 0.013043 0.238741 -0.054798 11.00000 0.02843 0.02266 = 0.01771 -0.00236 -0.00071 0.00109 AFIX 6 O5 4 0.534924 0.511989 0.088459 11.00000 0.03044 0.03772 = 0.04110 -0.00523 0.01177 -0.00079 H5C 2 0.534570 0.579486 0.065517 11.00000 -1.50000 H5D 2 0.634794 0.458389 0.072630 11.00000 -1.50000 AFIX 0 O6 4 0.526593 0.730773 0.021311 11.00000 0.02514 0.04170 = 0.08098 0.00643 -0.00266 -0.00958 AFIX 3 H6C 2 0.425733 0.747683 -0.002589 11.00000 -1.50000 H6D 2 0.626213 0.738523 -0.004389 11.00000 -1.50000 AFIX 6 O7 4 0.327649 0.037453 -0.092345 11.00000 0.02424 0.02300 = 0.03767 -0.00106 0.00496 -0.00499 H7C 2 0.278255 -0.026217 -0.078413 11.00000 -1.50000 H7D 2 0.239991 0.102613 -0.080573 11.00000 -1.50000 AFIX 0 N1 3 0.137458 0.504599 0.091925 11.00000 0.02913 0.02060 = 0.01547 -0.00047 -0.00315 -0.00697 AFIX 137 H1A 2 0.082017 0.458202 0.064882 11.00000 -1.20000 H1B 2 0.269318 0.491922 0.082900 11.00000 -1.20000 H1C 2 0.084489 0.587208 0.086756 11.00000 -1.20000 AFIX 0 C1 1 0.099245 0.466247 0.159128 11.00000 0.02739 0.02350 = 0.01344 0.00120 -0.00129 -0.00896 AFIX 23 H1D 2 0.156437 0.376298 0.164712 11.00000 -1.20000 H1E 2 -0.044199 0.477890 0.168588 11.00000 -1.20000 AFIX 0 C2 1 0.187736 0.542844 0.205539 11.00000 0.02425 0.02324 = 0.01799 -0.00157 -0.00068 -0.00778 AFIX 23 H2A 2 0.134073 0.632919 0.198629 11.00000 -1.20000 H2B 2 0.331674 0.528916 0.196774 11.00000 -1.20000 AFIX 0 C3 1 0.144673 0.508490 0.275213 11.00000 0.02538 0.02493 = 0.01568 -0.00079 -0.00137 -0.00862 AFIX 23 H3A 2 0.000686 0.524069 0.284053 11.00000 -1.20000 H3B 2 0.195469 0.417920 0.281685 11.00000 -1.20000 AFIX 0 C4 1 0.236043 0.582315 0.322631 11.00000 0.02470 0.02524 = 0.01601 -0.00046 -0.00265 -0.00795 AFIX 23 H4A 2 0.380637 0.562749 0.315424 11.00000 -1.20000 H4B 2 0.191563 0.672943 0.314333 11.00000 -1.20000 AFIX 0 C5 1 0.183851 0.554237 0.392279 11.00000 0.02409 0.02539 = 0.01698 -0.00051 -0.00357 -0.00781 AFIX 23 H5A 2 0.229109 0.463675 0.400568 11.00000 -1.20000 H5B 2 0.039183 0.573130 0.399313 11.00000 -1.20000 AFIX 0 C6 1 0.273585 0.628504 0.440229 11.00000 0.02496 0.02388 = 0.01825 -0.00113 -0.00214 -0.00744 AFIX 23 H6A 2 0.418443 0.607857 0.434110 11.00000 -1.20000 H6B 2 0.231178 0.719078 0.431322 11.00000 -1.20000 AFIX 0 C7 1 0.215877 0.602102 0.509652 11.00000 0.02444 0.02388 = 0.01541 -0.00035 -0.00238 -0.00757 AFIX 23 H7A 2 0.258812 0.511548 0.518502 11.00000 -1.20000 H7B 2 0.070950 0.622202 0.515589 11.00000 -1.20000 AFIX 0 C8 1 0.303872 0.676399 0.558186 11.00000 0.02503 0.02467 = 0.01732 -0.00072 -0.00173 -0.00706 AFIX 23 H8A 2 0.448837 0.656295 0.552409 11.00000 -1.20000 H8B 2 0.260877 0.767008 0.549494 11.00000 -1.20000 AFIX 0 C9 1 0.244769 0.648945 0.627399 11.00000 0.02506 0.02432 = 0.01736 -0.00006 -0.00053 -0.00811 AFIX 23 H9A 2 0.288222 0.558317 0.635941 11.00000 -1.20000 H9B 2 0.099720 0.668408 0.632895 11.00000 -1.20000 AFIX 0 C10 1 0.329911 0.722541 0.676738 11.00000 0.02772 0.02369 = 0.01759 -0.00017 -0.00198 -0.00974 AFIX 23 H10A 2 0.286415 0.813227 0.668366 11.00000 -1.20000 H10B 2 0.474997 0.703053 0.671430 11.00000 -1.20000 AFIX 0 C11 1 0.269104 0.693875 0.745833 11.00000 0.03445 0.02708 = 0.01874 0.00025 -0.00154 -0.01138 AFIX 23 H11A 2 0.123958 0.712363 0.750940 11.00000 -1.20000 H11B 2 0.313908 0.603334 0.754292 11.00000 -1.20000 AFIX 0 C12 1 0.351452 0.767916 0.795214 11.00000 0.05140 0.04038 = 0.01996 -0.00365 -0.00563 -0.01663 AFIX 137 H12A 2 0.305746 0.857738 0.787763 11.00000 -1.50000 H12B 2 0.495274 0.748233 0.791433 11.00000 -1.50000 H12C 2 0.306512 0.745588 0.838333 11.00000 -1.50000 AFIX 0 N2 3 0.259976 -0.037152 0.083992 11.00000 0.02273 0.02312 = 0.02007 -0.00519 -0.00542 -0.00188 AFIX 137 H2C 2 0.393411 -0.053548 0.084313 11.00000 -1.20000 H2D 2 0.217462 0.043994 0.072111 11.00000 -1.20000 H2E 2 0.220465 -0.088786 0.055626 11.00000 -1.20000 AFIX 0 C13 1 0.176262 -0.058511 0.149009 11.00000 0.02422 0.02666 = 0.02010 -0.00086 -0.00337 -0.00868 AFIX 23 H13A 2 0.219300 -0.147372 0.161465 11.00000 -1.20000 H13B 2 0.031088 -0.040656 0.148715 11.00000 -1.20000 AFIX 0 C14 1 0.242227 0.024995 0.197408 11.00000 0.02391 0.02208 = 0.01935 -0.00153 -0.00309 -0.00763 AFIX 23 H14A 2 0.192600 0.113701 0.185958 11.00000 -1.20000 H14B 2 0.387506 0.010803 0.195329 11.00000 -1.20000 AFIX 0 C15 1 0.169784 0.000908 0.265790 11.00000 0.02422 0.02356 = 0.01986 -0.00172 -0.00107 -0.00833 AFIX 23 H15A 2 0.024442 0.021141 0.268585 11.00000 -1.20000 H15B 2 0.211010 -0.089188 0.276069 11.00000 -1.20000 AFIX 0 C16 1 0.247916 0.077802 0.315132 11.00000 0.02568 0.02449 = 0.01918 -0.00073 -0.00183 -0.00923 AFIX 23 H16A 2 0.202145 0.167848 0.305645 11.00000 -1.20000 H16B 2 0.393187 0.060243 0.310807 11.00000 -1.20000 AFIX 0 C17 1 0.184571 0.051700 0.384321 11.00000 0.02489 0.02468 = 0.01806 -0.00097 -0.00204 -0.00833 AFIX 23 H17A 2 0.039491 0.072834 0.389251 11.00000 -1.20000 H17B 2 0.225501 -0.038924 0.393387 11.00000 -1.20000 AFIX 0 C18 1 0.270675 0.125238 0.433156 11.00000 0.02591 0.02351 = 0.01898 -0.00099 -0.00174 -0.00735 AFIX 23 H18A 2 0.228132 0.215853 0.424385 11.00000 -1.20000 H18B 2 0.415702 0.105083 0.427677 11.00000 -1.20000 AFIX 0 C19 1 0.210706 0.098409 0.502568 11.00000 0.02479 0.02331 = 0.01791 -0.00334 -0.00159 -0.00807 AFIX 23 H19A 2 0.252310 0.007721 0.511340 11.00000 -1.20000 H19B 2 0.065765 0.119373 0.508256 11.00000 -1.20000 AFIX 0 C20 1 0.299614 0.172043 0.551207 11.00000 0.02423 0.02632 = 0.01883 -0.00147 -0.00153 -0.00794 AFIX 23 H20A 2 0.444542 0.151211 0.545428 11.00000 -1.20000 H20B 2 0.257801 0.262723 0.542459 11.00000 -1.20000 AFIX 0 C21 1 0.240318 0.145258 0.620599 11.00000 0.02609 0.02247 = 0.01911 -0.00045 -0.00107 -0.00692 AFIX 23 H21A 2 0.095308 0.164852 0.626256 11.00000 -1.20000 H21B 2 0.284056 0.054829 0.629599 11.00000 -1.20000 AFIX 0 C22 1 0.326799 0.220421 0.668841 11.00000 0.02428 0.02208 = 0.01781 -0.00137 -0.00214 -0.00480 AFIX 23 H22A 2 0.284280 0.310777 0.659406 11.00000 -1.20000 H22B 2 0.471817 0.200144 0.663348 11.00000 -1.20000 AFIX 0 C23 1 0.266989 0.195591 0.738476 11.00000 0.02948 0.02336 = 0.02074 0.00059 -0.00168 -0.00503 AFIX 23 H23A 2 0.121890 0.213651 0.743856 11.00000 -1.20000 H23B 2 0.313123 0.105798 0.748468 11.00000 -1.20000 AFIX 0 C24 1 0.349916 0.274138 0.785669 11.00000 0.03931 0.03115 = 0.01993 -0.00070 -0.00578 -0.00724 AFIX 137 H24A 2 0.306372 0.255006 0.829455 11.00000 -1.50000 H24B 2 0.303168 0.363214 0.776483 11.00000 -1.50000 H24C 2 0.493712 0.254871 0.781516 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_1121_3_0m_a.res in P-1 REM wR2 = 0.1253, GooF = S = 1.024, Restrained GooF = 1.024 for all data REM R1 = 0.0467 for 4414 Fo > 4sig(Fo) and 0.0753 for all 6095 data REM 317 parameters refined using 0 restraints END WGHT 0.0630 0.3840 REM Highest difference peak 0.422, deepest hole -0.395, 1-sigma level 0.056 Q1 1 0.5594 0.6810 -0.0214 11.00000 0.05 0.42 ; _shelx_res_checksum 93322 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy S S1 -0.03120(7) 0.24575(4) 0.01517(2) 0.01780(13) Uani d 1 O O1 -0.1649(2) 0.16044(12) 0.03328(7) 0.0316(3) Uani d 1 O O2 0.15208(19) 0.20951(12) 0.04928(6) 0.0271(3) Uani d 1 O O3 -0.12134(19) 0.37531(11) 0.03220(6) 0.0229(3) Uani d 1 O O4 0.01304(19) 0.23874(11) -0.05480(6) 0.0237(3) Uani d 1 O O5 0.5349(2) 0.51199(14) 0.08846(7) 0.0376(4) Uani d 1 H H5C 0.534570 0.579486 0.065517 0.056 Uiso d 1 H H5D 0.634794 0.458389 0.072630 0.056 Uiso d 1 O O6 0.5266(2) 0.73077(14) 0.02131(8) 0.0489(5) Uani d 1 H H6C 0.425733 0.747683 -0.002589 0.073 Uiso d 1 H H6D 0.626213 0.738523 -0.004389 0.073 Uiso d 1 O O7 0.3276(2) 0.03745(12) -0.09235(7) 0.0285(3) Uani d 1 H H7C 0.278255 -0.026217 -0.078413 0.043 Uiso d 1 H H7D 0.239991 0.102613 -0.080573 0.043 Uiso d 1 N N1 0.1375(2) 0.50460(14) 0.09193(6) 0.0214(4) Uani d 1 H H1A 0.082017 0.458202 0.064882 0.026 Uiso calc 1 H H1B 0.269318 0.491922 0.082900 0.026 Uiso calc 1 H H1C 0.084489 0.587208 0.086756 0.026 Uiso calc 1 C C1 0.0992(3) 0.46625(17) 0.15913(8) 0.0209(4) Uani d 1 H H1D 0.156437 0.376298 0.164712 0.025 Uiso calc 1 H H1E -0.044199 0.477890 0.168588 0.025 Uiso calc 1 C C2 0.1877(3) 0.54284(17) 0.20554(8) 0.0214(4) Uani d 1 H H2A 0.134073 0.632919 0.198629 0.026 Uiso calc 1 H H2B 0.331674 0.528916 0.196774 0.026 Uiso calc 1 C C3 0.1447(3) 0.50849(17) 0.27521(8) 0.0215(4) Uani d 1 H H3A 0.000686 0.524069 0.284053 0.026 Uiso calc 1 H H3B 0.195469 0.417920 0.281685 0.026 Uiso calc 1 C C4 0.2360(3) 0.58231(17) 0.32263(8) 0.0215(4) Uani d 1 H H4A 0.380637 0.562749 0.315424 0.026 Uiso calc 1 H H4B 0.191563 0.672943 0.314333 0.026 Uiso calc 1 C C5 0.1839(3) 0.55424(17) 0.39228(8) 0.0217(4) Uani d 1 H H5A 0.229109 0.463675 0.400568 0.026 Uiso calc 1 H H5B 0.039183 0.573130 0.399313 0.026 Uiso calc 1 C C6 0.2736(3) 0.62850(17) 0.44023(8) 0.0219(4) Uani d 1 H H6A 0.418443 0.607857 0.434110 0.026 Uiso calc 1 H H6B 0.231178 0.719078 0.431322 0.026 Uiso calc 1 C C7 0.2159(3) 0.60210(17) 0.50965(8) 0.0208(4) Uani d 1 H H7A 0.258812 0.511548 0.518502 0.025 Uiso calc 1 H H7B 0.070950 0.622202 0.515589 0.025 Uiso calc 1 C C8 0.3039(3) 0.67640(17) 0.55819(8) 0.0220(4) Uani d 1 H H8A 0.448837 0.656295 0.552409 0.026 Uiso calc 1 H H8B 0.260877 0.767008 0.549494 0.026 Uiso calc 1 C C9 0.2448(3) 0.64894(17) 0.62740(8) 0.0218(4) Uani d 1 H H9A 0.288222 0.558317 0.635941 0.026 Uiso calc 1 H H9B 0.099720 0.668408 0.632895 0.026 Uiso calc 1 C C10 0.3299(3) 0.72254(17) 0.67674(8) 0.0223(4) Uani d 1 H H10A 0.286415 0.813227 0.668366 0.027 Uiso calc 1 H H10B 0.474997 0.703053 0.671430 0.027 Uiso calc 1 C C11 0.2691(3) 0.69388(18) 0.74583(8) 0.0260(4) Uani d 1 H H11A 0.123958 0.712363 0.750940 0.031 Uiso calc 1 H H11B 0.313908 0.603334 0.754292 0.031 Uiso calc 1 C C12 0.3515(4) 0.7679(2) 0.79521(9) 0.0360(5) Uani d 1 H H12A 0.305746 0.857738 0.787763 0.054 Uiso calc 1 H H12B 0.495274 0.748233 0.791433 0.054 Uiso calc 1 H H12C 0.306512 0.745588 0.838333 0.054 Uiso calc 1 N N2 0.2600(2) -0.03715(14) 0.08399(7) 0.0221(4) Uani d 1 H H2C 0.393411 -0.053548 0.084313 0.027 Uiso calc 1 H H2D 0.217462 0.043994 0.072111 0.027 Uiso calc 1 H H2E 0.220465 -0.088786 0.055626 0.027 Uiso calc 1 C C13 0.1763(3) -0.05851(18) 0.14901(8) 0.0231(4) Uani d 1 H H13A 0.219300 -0.147372 0.161465 0.028 Uiso calc 1 H H13B 0.031088 -0.040656 0.148715 0.028 Uiso calc 1 C C14 0.2422(3) 0.02499(17) 0.19741(8) 0.0213(4) Uani d 1 H H14A 0.192600 0.113701 0.185958 0.026 Uiso calc 1 H H14B 0.387506 0.010803 0.195329 0.026 Uiso calc 1 C C15 0.1698(3) 0.00091(17) 0.26579(8) 0.0220(4) Uani d 1 H H15A 0.024442 0.021141 0.268585 0.026 Uiso calc 1 H H15B 0.211010 -0.089188 0.276069 0.026 Uiso calc 1 C C16 0.2479(3) 0.07780(17) 0.31513(8) 0.0225(4) Uani d 1 H H16A 0.202145 0.167848 0.305645 0.027 Uiso calc 1 H H16B 0.393187 0.060243 0.310807 0.027 Uiso calc 1 C C17 0.1846(3) 0.05170(17) 0.38432(8) 0.0220(4) Uani d 1 H H17A 0.039491 0.072834 0.389251 0.026 Uiso calc 1 H H17B 0.225501 -0.038924 0.393387 0.026 Uiso calc 1 C C18 0.2707(3) 0.12524(17) 0.43316(8) 0.0224(4) Uani d 1 H H18A 0.228132 0.215853 0.424385 0.027 Uiso calc 1 H H18B 0.415702 0.105083 0.427677 0.027 Uiso calc 1 C C19 0.2107(3) 0.09841(17) 0.50257(8) 0.0215(4) Uani d 1 H H19A 0.252310 0.007721 0.511340 0.026 Uiso calc 1 H H19B 0.065765 0.119373 0.508256 0.026 Uiso calc 1 C C20 0.2996(3) 0.17204(17) 0.55121(8) 0.0227(4) Uani d 1 H H20A 0.444542 0.151211 0.545428 0.027 Uiso calc 1 H H20B 0.257801 0.262723 0.542459 0.027 Uiso calc 1 C C21 0.2403(3) 0.14526(17) 0.62060(8) 0.0223(4) Uani d 1 H H21A 0.095308 0.164852 0.626256 0.027 Uiso calc 1 H H21B 0.284056 0.054829 0.629599 0.027 Uiso calc 1 C C22 0.3268(3) 0.22042(17) 0.66884(8) 0.0213(4) Uani d 1 H H22A 0.284280 0.310777 0.659406 0.026 Uiso calc 1 H H22B 0.471817 0.200144 0.663348 0.026 Uiso calc 1 C C23 0.2670(3) 0.19559(18) 0.73848(8) 0.0245(4) Uani d 1 H H23A 0.121890 0.213651 0.743856 0.029 Uiso calc 1 H H23B 0.313123 0.105798 0.748468 0.029 Uiso calc 1 C C24 0.3499(3) 0.27414(19) 0.78567(9) 0.0299(5) Uani d 1 H H24A 0.306372 0.255006 0.829455 0.045 Uiso calc 1 H H24B 0.303168 0.363214 0.776483 0.045 Uiso calc 1 H H24C 0.493712 0.254871 0.781516 0.045 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 S1 0.0174(2) 0.0170(2) 0.0192(2) -0.00339(18) -0.00217(17) -0.00098(16) O1 0.0330(9) 0.0295(8) 0.0378(8) -0.0194(7) -0.0034(6) 0.0052(6) O2 0.0213(8) 0.0305(8) 0.0285(7) -0.0006(6) -0.0089(6) 0.0029(6) O3 0.0251(8) 0.0178(7) 0.0238(7) 0.0007(6) -0.0004(5) -0.0041(5) O4 0.0284(8) 0.0227(7) 0.0177(7) 0.0011(6) -0.0007(5) -0.0024(5) O5 0.0304(9) 0.0377(9) 0.0411(9) -0.0008(7) 0.0118(7) -0.0052(7) O6 0.0251(9) 0.0417(10) 0.0810(13) -0.0096(8) -0.0027(8) 0.0064(9) O7 0.0242(8) 0.0230(7) 0.0377(8) -0.0050(6) 0.0050(6) -0.0011(6) N1 0.0291(9) 0.0206(8) 0.0155(8) -0.0070(7) -0.0032(6) -0.0005(6) C1 0.0274(11) 0.0235(10) 0.0134(8) -0.0090(8) -0.0013(7) 0.0012(7) C2 0.0242(11) 0.0232(10) 0.0180(9) -0.0078(8) -0.0007(7) -0.0016(7) C3 0.0254(11) 0.0249(10) 0.0157(9) -0.0086(8) -0.0014(7) -0.0008(7) C4 0.0247(11) 0.0252(10) 0.0160(9) -0.0079(8) -0.0027(7) -0.0005(7) C5 0.0241(11) 0.0254(10) 0.0170(9) -0.0078(8) -0.0036(8) -0.0005(8) C6 0.0250(11) 0.0239(10) 0.0182(9) -0.0074(8) -0.0021(8) -0.0011(8) C7 0.0244(11) 0.0239(10) 0.0154(9) -0.0076(8) -0.0024(7) -0.0004(7) C8 0.0250(11) 0.0247(10) 0.0173(9) -0.0071(8) -0.0017(8) -0.0007(7) C9 0.0251(11) 0.0243(10) 0.0174(9) -0.0081(8) -0.0005(8) -0.0001(7) C10 0.0277(11) 0.0237(10) 0.0176(9) -0.0097(8) -0.0020(8) -0.0002(7) C11 0.0345(12) 0.0271(10) 0.0187(9) -0.0114(9) -0.0015(8) 0.0003(8) C12 0.0514(15) 0.0404(13) 0.0200(10) -0.0166(11) -0.0056(10) -0.0037(9) N2 0.0227(9) 0.0231(8) 0.0201(8) -0.0019(7) -0.0054(6) -0.0052(6) C13 0.0242(11) 0.0267(10) 0.0201(9) -0.0087(8) -0.0034(8) -0.0009(8) C14 0.0239(11) 0.0221(10) 0.0193(9) -0.0076(8) -0.0031(8) -0.0015(7) C15 0.0242(11) 0.0236(10) 0.0199(9) -0.0083(8) -0.0011(8) -0.0017(8) C16 0.0257(11) 0.0245(10) 0.0192(9) -0.0092(8) -0.0018(8) -0.0007(8) C17 0.0249(11) 0.0247(10) 0.0181(9) -0.0083(8) -0.0020(8) -0.0010(8) C18 0.0259(11) 0.0235(10) 0.0190(9) -0.0074(8) -0.0017(8) -0.0010(8) C19 0.0248(11) 0.0233(10) 0.0179(9) -0.0081(8) -0.0016(8) -0.0033(7) C20 0.0242(11) 0.0263(10) 0.0188(9) -0.0079(9) -0.0015(8) -0.0015(8) C21 0.0261(11) 0.0225(10) 0.0191(9) -0.0069(8) -0.0011(8) -0.0005(8) C22 0.0243(11) 0.0221(10) 0.0178(9) -0.0048(8) -0.0021(8) -0.0014(7) C23 0.0295(11) 0.0234(10) 0.0207(10) -0.0050(9) -0.0017(8) 0.0006(8) C24 0.0393(13) 0.0311(11) 0.0199(10) -0.0072(10) -0.0058(9) -0.0007(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 S1 O2 109.64(8) O1 S1 O3 110.60(8) O1 S1 O4 109.18(8) O2 S1 O4 109.78(8) O3 S1 O2 108.64(7) O3 S1 O4 108.99(7) H5C O5 H5D 104.5 H6C O6 H6D 104.5 H7C O7 H7D 104.4 H1A N1 H1B 109.5 H1A N1 H1C 109.5 H1B N1 H1C 109.5 C1 N1 H1A 109.5 C1 N1 H1B 109.5 C1 N1 H1C 109.5 N1 C1 H1D 109.5 N1 C1 H1E 109.5 N1 C1 C2 110.84(14) H1D C1 H1E 108.1 C2 C1 H1D 109.5 C2 C1 H1E 109.5 C1 C2 H2A 109.2 C1 C2 H2B 109.2 C1 C2 C3 112.01(15) H2A C2 H2B 107.9 C3 C2 H2A 109.2 C3 C2 H2B 109.2 C2 C3 H3A 109.0 C2 C3 H3B 109.0 H3A C3 H3B 107.8 C4 C3 C2 112.89(15) C4 C3 H3A 109.0 C4 C3 H3B 109.0 C3 C4 H4A 108.9 C3 C4 H4B 108.9 H4A C4 H4B 107.7 C5 C4 C3 113.23(15) C5 C4 H4A 108.9 C5 C4 H4B 108.9 C4 C5 H5A 108.8 C4 C5 H5B 108.8 C4 C5 C6 113.65(15) H5A C5 H5B 107.7 C6 C5 H5A 108.8 C6 C5 H5B 108.8 C5 C6 H6A 109.0 C5 C6 H6B 109.0 H6A C6 H6B 107.8 C7 C6 C5 113.12(15) C7 C6 H6A 109.0 C7 C6 H6B 109.0 C6 C7 H7A 108.8 C6 C7 H7B 108.8 C6 C7 C8 113.67(15) H7A C7 H7B 107.7 C8 C7 H7A 108.8 C8 C7 H7B 108.8 C7 C8 H8A 109.0 C7 C8 H8B 109.0 H8A C8 H8B 107.8 C9 C8 C7 113.03(15) C9 C8 H8A 109.0 C9 C8 H8B 109.0 C8 C9 H9A 108.8 C8 C9 H9B 108.8 C8 C9 C10 114.01(15) H9A C9 H9B 107.6 C10 C9 H9A 108.8 C10 C9 H9B 108.8 C9 C10 H10A 108.9 C9 C10 H10B 108.9 C9 C10 C11 113.29(15) H10A C10 H10B 107.7 C11 C10 H10A 108.9 C11 C10 H10B 108.9 C10 C11 H11A 108.8 C10 C11 H11B 108.8 H11A C11 H11B 107.7 C12 C11 C10 113.59(16) C12 C11 H11A 108.8 C12 C11 H11B 108.8 C11 C12 H12A 109.5 C11 C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 H2C N2 H2D 109.5 H2C N2 H2E 109.5 H2D N2 H2E 109.5 C13 N2 H2C 109.5 C13 N2 H2D 109.5 C13 N2 H2E 109.5 N2 C13 H13A 109.5 N2 C13 H13B 109.5 N2 C13 C14 110.58(15) H13A C13 H13B 108.1 C14 C13 H13A 109.5 C14 C13 H13B 109.5 C13 C14 H14A 109.1 C13 C14 H14B 109.1 C13 C14 C15 112.56(15) H14A C14 H14B 107.8 C15 C14 H14A 109.1 C15 C14 H14B 109.1 C14 C15 H15A 109.0 C14 C15 H15B 109.0 H15A C15 H15B 107.8 C16 C15 C14 112.75(15) C16 C15 H15A 109.0 C16 C15 H15B 109.0 C15 C16 H16A 108.8 C15 C16 H16B 108.8 C15 C16 C17 113.92(15) H16A C16 H16B 107.7 C17 C16 H16A 108.8 C17 C16 H16B 108.8 C16 C17 H17A 108.9 C16 C17 H17B 108.9 H17A C17 H17B 107.7 C18 C17 C16 113.26(15) C18 C17 H17A 108.9 C18 C17 H17B 108.9 C17 C18 H18A 108.8 C17 C18 H18B 108.8 C17 C18 C19 113.71(15) H18A C18 H18B 107.7 C19 C18 H18A 108.8 C19 C18 H18B 108.8 C18 C19 H19A 108.9 C18 C19 H19B 108.9 C18 C19 C20 113.20(15) H19A C19 H19B 107.8 C20 C19 H19A 108.9 C20 C19 H19B 108.9 C19 C20 H20A 108.9 C19 C20 H20B 108.9 H20A C20 H20B 107.7 C21 C20 C19 113.33(15) C21 C20 H20A 108.9 C21 C20 H20B 108.9 C20 C21 H21A 109.0 C20 C21 H21B 109.0 H21A C21 H21B 107.8 C22 C21 C20 113.11(15) C22 C21 H21A 109.0 C22 C21 H21B 109.0 C21 C22 H22A 108.8 C21 C22 H22B 108.8 C21 C22 C23 113.70(15) H22A C22 H22B 107.7 C23 C22 H22A 108.8 C23 C22 H22B 108.8 C22 C23 H23A 109.0 C22 C23 H23B 109.0 H23A C23 H23B 107.8 C24 C23 C22 112.87(16) C24 C23 H23A 109.0 C24 C23 H23B 109.0 C23 C24 H24A 109.5 C23 C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 O1 1.4672(14) S1 O2 1.4747(13) S1 O3 1.4687(12) S1 O4 1.4773(13) O5 H5C 0.8701 O5 H5D 0.8700 O6 H6C 0.8702 O6 H6D 0.8700 O7 H7C 0.8702 O7 H7D 0.8702 N1 H1A 0.9100 N1 H1B 0.9100 N1 H1C 0.9100 N1 C1 1.483(2) C1 H1D 0.9900 C1 H1E 0.9900 C1 C2 1.515(2) C2 H2A 0.9900 C2 H2B 0.9900 C2 C3 1.525(2) C3 H3A 0.9900 C3 H3B 0.9900 C3 C4 1.521(2) C4 H4A 0.9900 C4 H4B 0.9900 C4 C5 1.521(2) C5 H5A 0.9900 C5 H5B 0.9900 C5 C6 1.526(2) C6 H6A 0.9900 C6 H6B 0.9900 C6 C7 1.522(2) C7 H7A 0.9900 C7 H7B 0.9900 C7 C8 1.528(2) C8 H8A 0.9900 C8 H8B 0.9900 C8 C9 1.523(2) C9 H9A 0.9900 C9 H9B 0.9900 C9 C10 1.524(2) C10 H10A 0.9900 C10 H10B 0.9900 C10 C11 1.527(2) C11 H11A 0.9900 C11 H11B 0.9900 C11 C12 1.518(3) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 N2 H2C 0.9100 N2 H2D 0.9100 N2 H2E 0.9100 N2 C13 1.482(2) C13 H13A 0.9900 C13 H13B 0.9900 C13 C14 1.514(2) C14 H14A 0.9900 C14 H14B 0.9900 C14 C15 1.525(2) C15 H15A 0.9900 C15 H15B 0.9900 C15 C16 1.522(2) C16 H16A 0.9900 C16 H16B 0.9900 C16 C17 1.527(2) C17 H17A 0.9900 C17 H17B 0.9900 C17 C18 1.520(2) C18 H18A 0.9900 C18 H18B 0.9900 C18 C19 1.527(2) C19 H19A 0.9900 C19 H19B 0.9900 C19 C20 1.528(2) C20 H20A 0.9900 C20 H20B 0.9900 C20 C21 1.525(2) C21 H21A 0.9900 C21 H21B 0.9900 C21 C22 1.524(2) C22 H22A 0.9900 C22 H22B 0.9900 C22 C23 1.526(2) C23 H23A 0.9900 C23 H23B 0.9900 C23 C24 1.519(2) C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 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 _geom_hbond_publ_flag O5 H5C O6 . 0.87 1.87 2.736(2) 176.0 yes O5 H5D O3 1_655 0.87 1.92 2.7729(19) 166.4 yes O6 H6C O1 2_565 0.87 2.02 2.849(2) 158.1 yes O6 H6D O2 2_665 0.87 1.93 2.787(2) 166.3 yes O7 H7C O1 2 0.87 1.99 2.8542(19) 171.2 yes O7 H7D O4 . 0.87 2.00 2.8665(19) 172.7 yes N1 H1A O3 . 0.91 1.97 2.8331(19) 157.5 yes N1 H1B O5 . 0.91 1.91 2.775(2) 158.4 yes N1 H1C O4 2_565 0.91 2.00 2.8947(19) 167.2 yes N2 H2C O7 2_655 0.91 1.99 2.879(2) 163.4 yes N2 H2D O2 . 0.91 1.83 2.740(2) 175.3 yes N2 H2E O1 2 0.91 2.11 2.9731(19) 158.8 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N1 C1 C2 C3 178.04(15) C1 C2 C3 C4 178.74(16) C2 C3 C4 C5 176.60(16) C3 C4 C5 C6 -179.59(16) C4 C5 C6 C7 178.48(16) C5 C6 C7 C8 -179.69(16) C6 C7 C8 C9 180.00(16) C7 C8 C9 C10 -179.68(16) C8 C9 C10 C11 179.98(16) C9 C10 C11 C12 -179.34(18) N2 C13 C14 C15 -176.57(15) C13 C14 C15 C16 175.83(16) C14 C15 C16 C17 -177.64(16) C15 C16 C17 C18 177.61(16) C16 C17 C18 C19 -179.15(16) C17 C18 C19 C20 179.50(16) C18 C19 C20 C21 -179.89(15) C19 C20 C21 C22 -179.11(16) C20 C21 C22 C23 179.40(16) C21 C22 C23 C24 -178.35(16) _cod_database_fobs_code 1551092