#------------------------------------------------------------------------------ #$Date: 2023-07-06 20:19:13 +0200 (Thu, 06 Jul 2023) $ #$Revision: 285055 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022764.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_2022764 loop_ _publ_author_name 'Madhan, S.' 'NizamMohideen, M.' 'Pavunkumar, Vinayagam' 'MohanaKrishnan, Arasambattu K.' _publ_section_title ; The synthesis, crystal structure and Hirshfeld surface analysis of the thio-phene derivatives 5-(phenyl-sulfon-yl)-5,6-di-hydro-benzo[4,5]thieno[3,2-j]phenanthridine and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]phen-yl}-N-(prop-2-yn-1-yl)benzene-sulfonamide. ; _journal_coeditor_code ZN2028 _journal_issue 'Pt 6' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 521 _journal_page_last 525 _journal_paper_doi 10.1107/S2056989023003821 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C25 H19 N O2 S2' _chemical_formula_moiety 'C25 H19 N O2 S2' _chemical_formula_sum 'C25 H19 N O2 S2' _chemical_formula_weight 429.53 _chemical_name_systematic ; (E)-N-{2-[2-(Benzo[b]thiophen-2-yl)ethenyl]phenyl}-\ N-(prop-2-yn-1-yl)benzenesulfonamide ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 91.560(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.0085(4) _cell_length_b 8.6474(3) _cell_length_c 24.9024(10) _cell_measurement_reflns_used 9879 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 69.96 _cell_measurement_theta_min 3.55 _cell_volume 2154.44(14) _computing_cell_refinement ; APEX3/SAINT (Bruker, 2016) ; _computing_data_collection ; APEX3 (Bruker, 2016) ; _computing_data_reduction ; SAINT/XPREP (Bruker, 2016) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al., 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8 VENTURE diffractometer with PHOTON II detector' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'micro-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0621 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 51958 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.178 _diffrn_reflns_theta_min 3.551 _exptl_absorpt_coefficient_mu 2.410 _exptl_absorpt_correction_T_max 0.7522 _exptl_absorpt_correction_T_min 0.4732 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour White _exptl_crystal_density_diffrn 1.324 _exptl_crystal_description Solid _exptl_crystal_F_000 896 _exptl_crystal_size_max 0.549 _exptl_crystal_size_mid 0.157 _exptl_crystal_size_min 0.085 _refine_diff_density_max 0.481 _refine_diff_density_min -0.436 _refine_ls_extinction_coef 0.0022(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018/3 (Sheldrick 2015b) ; _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 272 _refine_ls_number_reflns 4099 _refine_ls_number_restraints 79 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0598 _refine_ls_R_factor_gt 0.0530 _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^)+(0.1029P)^2^+0.5764P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1645 _refine_ls_wR_factor_ref 0.1758 _reflns_number_gt 3475 _reflns_number_total 4099 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn2028sup1.cif _cod_data_source_block II _cod_depositor_comments 'Adding full bibliography for 2022763--2022764.cif.' _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2022764 _cod_database_fobs_code 2022764 _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 0.351 _shelx_estimated_absorpt_t_max 0.821 _shelx_hkl_file ; -1 0 0 471.15 30.80 1 0 0 409.66 30.50 1 0 0 461.05 30.60 -1 0 0 470.65 31.50 -2 0 0 979.20 65.39 -2 0 0 927.81 63.49 2 0 0 921.71 63.69 -2 0 0 940.81 64.09 3 0 0 7.60 0.90 3 0 0 8.10 1.10 -3 0 0 8.10 1.10 -3 0 0 8.60 1.00 -3 0 0 4.80 4.50 3 0 0 8.60 1.80 -3 0 0 8.30 1.20 -4 0 0 787.72 54.19 4 0 0 776.32 53.89 -4 0 0 765.62 53.89 4 0 0 806.12 53.89 -4 0 0 840.32 57.99 -5 0 0 472.05 31.90 5 0 0 468.05 33.30 -5 0 0 436.36 32.20 5 0 0 447.46 31.80 -5 0 0 478.05 37.90 -5 0 0 458.35 32.20 5 0 0 449.36 31.80 5 0 0 490.75 31.90 -6 0 0 150.18 12.00 -6 0 0 150.08 11.00 -6 0 0 152.08 11.70 -6 0 0 156.28 11.30 6 0 0 144.29 12.00 6 0 0 144.49 11.40 6 0 0 149.49 11.70 6 0 0 145.09 10.80 6 0 0 127.69 11.50 6 0 0 157.08 10.80 -6 0 0 145.69 11.40 -6 0 0 128.39 20.60 -6 0 0 143.39 11.30 -7 0 0 4.00 1.20 -7 0 0 2.50 1.20 7 0 0 1.70 1.20 7 0 0 4.60 1.30 7 0 0 0.90 1.20 7 0 0 0.70 0.80 7 0 0 2.50 0.90 -7 0 0 3.50 1.20 7 0 0 0.20 0.90 -7 0 0 14.00 21.10 -7 0 0 1.10 1.10 7 0 0 2.60 1.60 -7 0 0 2.20 1.30 -7 0 0 1.90 1.20 -8 0 0 219.68 17.70 8 0 0 247.68 18.60 8 0 0 251.47 18.00 -8 0 0 258.17 18.80 -8 0 0 229.58 17.80 -8 0 0 222.68 18.60 -8 0 0 240.18 17.90 -9 0 0 124.69 10.10 9 0 0 104.09 9.40 9 0 0 101.99 8.80 9 0 0 105.89 9.60 -9 0 0 91.39 8.50 -9 0 0 92.39 8.50 -9 0 0 120.69 10.10 -9 0 0 103.39 8.90 10 0 0 2.40 1.70 -10 0 0 2.60 1.40 -10 0 0 2.40 1.20 10 0 0 0.10 1.00 10 0 0 2.60 1.40 -10 0 0 2.10 1.20 11 0 0 7.70 1.80 11 0 0 5.80 1.70 -11 0 0 3.40 1.40 11 0 0 1.50 0.90 -11 0 0 4.40 1.60 -12 0 0 0.80 1.00 12 0 0 1.30 0.80 -12 0 0 1.50 0.80 -1 -1 0 742.93 48.20 -1 -1 0 661.03 48.20 1 -1 0 717.83 48.00 1 1 0 726.83 48.00 1 1 0 699.33 48.00 -2 -1 0 211.08 16.30 -2 -1 0 211.58 14.50 -2 -1 0 213.18 14.60 -2 -1 0 229.68 14.90 2 1 0 201.68 14.80 -2 1 0 208.38 14.40 2 1 0 197.58 14.50 -2 1 0 215.08 14.80 3 -1 0 2585.54 161.98 -3 -1 0 2381.46 164.08 3 -1 0 2432.76 161.38 -3 1 0 2490.85 164.18 -3 1 0 2177.98 161.88 -3 1 0 2275.87 161.48 -4 -1 0 851.31 59.29 4 -1 0 911.81 58.79 -4 -1 0 879.31 59.09 4 -1 0 920.21 58.79 4 -1 0 940.31 59.79 4 -1 0 857.31 58.99 -4 -1 0 851.31 62.79 -4 1 0 825.32 63.19 4 1 0 819.72 59.89 4 1 0 860.61 59.09 -4 1 0 828.52 58.99 4 1 0 839.92 59.09 -5 -1 0 10.60 2.10 5 -1 0 11.40 1.50 5 -1 0 11.70 1.00 -5 -1 0 11.60 8.10 -5 -1 0 10.00 1.60 5 -1 0 11.80 1.10 5 -1 0 9.60 1.90 -5 -1 0 13.30 1.80 -5 1 0 11.80 1.60 -5 1 0 10.30 1.70 -5 1 0 12.30 1.50 5 1 0 11.20 1.50 5 1 0 10.90 1.40 -5 1 0 8.50 1.60 -5 1 0 24.60 13.50 5 1 0 16.30 2.30 -6 -1 0 86.49 7.00 -6 -1 0 82.79 7.60 6 -1 0 83.19 7.60 -6 -1 0 93.89 7.80 -6 -1 0 85.19 16.40 6 -1 0 76.79 7.20 -6 -1 0 77.19 6.90 6 -1 0 89.79 7.50 -6 -1 0 72.99 6.80 -6 1 0 81.49 7.10 6 1 0 100.79 8.00 -6 1 0 84.59 7.00 6 1 0 81.49 6.50 6 1 0 83.09 6.80 -6 1 0 90.79 7.70 6 1 0 76.69 6.50 6 1 0 80.49 7.60 6 1 0 87.59 6.80 -6 1 0 72.89 7.10 6 1 0 89.89 6.70 -6 1 0 83.89 6.60 6 1 0 92.39 7.30 -6 1 0 89.69 7.10 7 -1 0 273.87 18.30 7 -1 0 258.67 18.70 7 -1 0 255.37 18.90 7 -1 0 230.38 17.90 -7 -1 0 229.98 17.80 -7 -1 0 285.27 30.40 -7 -1 0 212.08 17.60 -7 -1 0 222.78 17.80 -7 -1 0 236.68 17.70 -7 -1 0 257.87 18.90 -7 -1 0 231.48 18.60 7 -1 0 242.58 18.50 -7 1 0 248.38 18.00 -7 1 0 255.77 17.60 7 1 0 219.28 18.30 7 1 0 250.57 17.50 7 1 0 226.88 17.50 7 1 0 253.17 17.40 -7 1 0 255.67 18.10 7 1 0 243.28 17.50 -7 1 0 247.08 18.10 -7 1 0 227.78 18.60 7 1 0 253.07 17.40 -7 1 0 231.18 18.30 7 1 0 235.48 18.10 -8 -1 0 40.10 4.90 8 -1 0 40.40 4.20 8 -1 0 42.20 4.70 -8 -1 0 40.50 4.90 8 -1 0 42.20 4.90 -8 -1 0 29.20 3.80 -8 -1 0 47.90 30.10 -8 1 0 42.80 4.40 -8 1 0 45.10 4.50 8 1 0 39.80 3.80 -8 1 0 43.30 5.10 -8 1 0 43.90 4.80 8 1 0 30.90 3.30 8 1 0 33.90 4.20 8 1 0 52.09 5.40 8 1 0 31.20 3.50 -8 1 0 32.90 4.10 8 1 0 40.10 4.40 8 1 0 47.50 5.00 -9 -1 0 3.40 1.80 9 -1 0 1.70 1.30 -9 -1 0 32.30 47.30 9 -1 0 1.70 2.20 9 -1 0 1.20 1.30 9 -1 0 -0.40 0.90 -9 -1 0 1.00 1.30 -9 -1 0 4.20 2.20 9 -1 0 -1.20 1.50 -9 1 0 2.40 1.60 -9 1 0 0.30 1.80 9 1 0 0.90 0.80 -9 1 0 5.00 1.70 9 1 0 2.50 1.50 -9 1 0 3.00 1.70 -9 1 0 2.10 1.40 -9 1 0 3.40 1.80 9 1 0 2.40 1.30 9 1 0 0.90 1.80 -10 -1 0 2.10 1.20 10 -1 0 1.50 1.20 10 -1 0 1.20 1.30 10 -1 0 1.50 1.30 -10 -1 0 1.00 1.40 -10 1 0 1.50 0.90 10 1 0 2.00 1.30 -10 1 0 2.30 2.20 -10 1 0 1.30 1.00 -10 1 0 2.50 1.20 10 1 0 2.80 1.50 -10 1 0 0.50 1.20 10 1 0 0.60 0.90 -11 -1 0 1.60 1.40 11 -1 0 2.70 1.40 11 -1 0 1.80 1.20 -11 -1 0 -0.80 1.00 11 1 0 1.10 1.00 -11 1 0 1.40 1.30 -11 1 0 0.70 0.90 11 1 0 1.10 0.90 11 1 0 1.10 0.80 -11 1 0 1.50 1.20 -12 -1 0 0.00 1.20 12 -1 0 3.20 1.00 -12 -1 0 2.40 1.00 12 1 0 5.00 1.40 -12 1 0 3.30 1.00 -12 1 0 2.20 1.10 -1 -2 0 913.11 57.59 -1 -2 0 773.62 57.69 -1 -2 0 939.61 58.59 -1 -2 0 851.71 58.29 1 -2 0 835.82 57.49 -1 2 0 885.91 57.39 1 2 0 841.22 57.29 1 2 0 765.22 57.49 1 2 0 831.32 57.29 2 -2 0 1605.74 113.19 -2 -2 0 1722.93 115.09 -2 -2 0 1558.14 113.49 -2 -2 0 1767.42 115.69 -2 -2 0 1810.62 113.59 2 -2 0 1593.84 113.59 2 2 0 1596.14 113.19 -2 2 0 1601.44 113.19 -2 2 0 1835.12 113.59 -3 -2 0 16.90 2.00 -3 -2 0 13.00 4.70 -3 -2 0 16.30 1.80 -3 -2 0 15.50 1.60 3 -2 0 19.30 2.10 -3 2 0 17.50 1.50 3 2 0 16.30 1.60 -3 2 0 15.90 1.60 -3 2 0 17.30 3.30 3 2 0 19.00 1.90 3 2 0 15.30 1.60 3 2 0 16.70 2.00 -4 -2 0 743.03 51.89 -4 -2 0 706.23 47.70 4 2 0 664.03 47.50 4 2 0 727.93 48.00 4 2 0 614.54 48.00 4 2 0 743.63 47.60 -4 2 0 672.23 47.60 -4 2 0 704.23 47.40 5 -2 0 1084.59 73.79 -5 -2 0 1083.59 73.59 -5 -2 0 1124.49 78.39 -5 -2 0 1093.19 72.79 5 2 0 1124.89 72.79 -5 2 0 1004.10 72.49 -5 2 0 1038.80 73.29 -5 2 0 1050.39 72.89 5 2 0 1050.39 73.19 5 2 0 1007.40 73.49 5 2 0 1082.09 72.69 5 2 0 1062.69 72.69 -6 -2 0 4.10 1.60 6 -2 0 1.20 1.20 -6 -2 0 2.20 1.80 -6 -2 0 -8.30 9.30 6 -2 0 2.30 1.20 -6 -2 0 1.90 1.70 6 -2 0 2.70 1.40 6 -2 0 2.90 1.50 6 2 0 3.40 1.10 -6 2 0 -0.50 1.30 -6 2 0 1.40 1.00 -6 2 0 2.40 1.60 6 2 0 3.00 1.10 6 2 0 5.90 1.50 -6 2 0 3.30 1.00 -6 2 0 1.70 1.10 6 2 0 3.30 1.10 -6 2 0 1.50 1.30 6 2 0 3.20 1.30 6 2 0 2.80 1.10 6 2 0 6.50 1.30 6 2 0 1.70 1.00 7 -2 0 -0.50 1.00 -7 -2 0 -0.10 1.10 7 -2 0 -0.40 0.90 -7 -2 0 -0.30 1.10 7 -2 0 -0.20 0.90 7 -2 0 -0.60 1.60 -7 -2 0 12.30 14.50 7 -2 0 -1.30 0.70 7 2 0 0.10 1.50 -7 2 0 -1.00 1.10 7 2 0 0.10 1.00 -7 2 0 -0.60 1.10 -7 2 0 0.40 1.00 7 2 0 0.10 0.90 7 2 0 0.00 0.80 7 2 0 -0.20 0.80 7 2 0 0.60 0.60 -7 2 0 -0.10 0.70 7 2 0 0.70 0.90 -7 2 0 -0.50 0.70 -7 2 0 -0.30 0.70 -8 -2 0 77.89 26.40 8 -2 0 57.19 7.40 8 -2 0 68.99 7.30 8 -2 0 72.89 6.90 8 -2 0 78.09 7.60 -8 -2 0 59.49 6.70 8 -2 0 75.29 6.80 -8 -2 0 78.29 7.50 -8 2 0 81.59 6.90 8 2 0 72.09 6.20 -8 2 0 71.39 6.90 -8 2 0 70.69 7.20 -8 2 0 69.49 6.70 8 2 0 76.19 7.10 8 2 0 67.89 6.70 8 2 0 58.09 6.20 8 2 0 72.39 6.00 8 2 0 68.19 6.90 8 2 0 73.49 6.10 -8 2 0 70.89 6.70 -8 2 0 76.29 6.30 -9 -2 0 6.60 2.20 9 -2 0 3.40 2.50 -9 -2 0 4.80 1.90 -9 -2 0 -13.40 32.90 9 -2 0 4.60 1.70 9 -2 0 5.70 2.10 9 -2 0 3.90 1.90 9 2 0 3.50 1.10 -9 2 0 5.40 2.10 -9 2 0 4.20 1.70 9 2 0 1.30 1.10 9 2 0 4.60 1.90 9 2 0 6.60 2.00 -9 2 0 3.90 1.50 9 2 0 1.80 0.90 -9 2 0 9.90 2.10 -9 2 0 5.00 1.60 -10 -2 0 33.40 4.30 10 -2 0 42.10 5.10 10 -2 0 39.00 4.60 -10 -2 0 49.10 5.30 -10 2 0 48.00 4.60 -10 2 0 36.50 4.40 10 2 0 43.70 4.60 -10 2 0 35.10 4.30 10 2 0 46.70 5.00 -10 2 0 37.80 4.20 10 2 0 50.49 5.00 -10 2 0 52.59 5.60 11 -2 0 2.70 1.20 -11 -2 0 1.70 1.40 11 -2 0 3.80 1.30 -11 -2 0 2.00 1.10 11 2 0 3.20 1.30 -11 2 0 2.20 1.10 11 2 0 0.50 1.00 -11 2 0 2.50 1.00 -11 2 0 2.40 1.20 -11 2 0 2.20 1.10 11 2 0 1.60 1.20 0 -3 0 -0.10 0.30 0 3 0 -0.10 0.30 -1 -3 0 247.98 18.90 -1 -3 0 255.27 18.70 1 -3 0 251.77 18.40 -1 3 0 286.77 18.20 1 3 0 261.07 18.20 1 3 0 265.17 17.90 1 3 0 259.77 17.90 -2 -3 0 676.03 43.30 -2 -3 0 623.74 41.10 2 -3 0 561.04 40.40 -2 3 0 563.64 40.00 -2 3 0 590.34 40.00 -2 3 0 646.74 40.70 2 3 0 550.44 40.10 -2 3 0 557.34 40.00 -3 -3 0 502.05 38.10 -3 -3 0 473.25 32.50 -3 -3 0 418.46 34.70 3 -3 0 502.95 32.80 -3 3 0 491.05 32.60 -3 3 0 449.16 31.80 -3 3 0 498.75 32.10 3 3 0 438.46 31.90 3 3 0 457.85 32.40 3 3 0 442.46 31.90 -3 3 0 455.05 31.70 4 -3 0 124.09 10.10 -4 -3 0 113.79 13.00 -4 -3 0 127.49 9.60 -4 -3 0 142.39 10.10 4 3 0 113.59 9.50 4 3 0 133.19 9.30 -4 3 0 129.09 9.10 4 3 0 118.49 9.10 4 3 0 109.89 9.60 -4 3 0 125.19 8.90 4 3 0 124.09 9.10 -5 -3 0 285.27 27.00 5 -3 0 268.77 21.80 5 -3 0 257.97 22.90 5 -3 0 280.97 21.40 5 -3 0 318.27 22.30 5 -3 0 289.27 22.20 -5 -3 0 331.47 22.70 -5 3 0 307.07 21.20 5 3 0 307.97 21.00 5 3 0 316.37 21.00 5 3 0 303.47 21.90 -5 3 0 287.77 20.70 5 3 0 275.77 21.40 -5 3 0 289.67 21.00 5 3 0 314.67 21.10 -6 -3 0 711.73 55.99 6 -3 0 817.12 55.69 6 -3 0 689.03 55.89 -6 -3 0 846.92 62.39 -6 -3 0 883.61 56.09 6 -3 0 793.22 55.19 -6 -3 0 796.12 55.49 6 -3 0 729.03 55.79 6 3 0 855.11 56.09 6 3 0 774.32 54.59 -6 3 0 706.13 54.69 -6 3 0 818.22 54.39 -6 3 0 820.52 54.99 -6 3 0 786.32 55.09 6 3 0 846.12 54.59 6 3 0 840.42 55.39 -6 3 0 762.92 55.19 6 3 0 778.72 54.59 6 3 0 754.72 55.09 6 3 0 862.81 54.89 -6 3 0 848.32 55.79 6 3 0 758.52 55.19 7 -3 0 29.60 5.90 7 -3 0 36.30 4.20 7 -3 0 31.90 3.90 -7 -3 0 22.10 14.80 7 -3 0 30.70 4.30 -7 -3 0 34.40 4.50 7 -3 0 35.10 4.60 7 3 0 26.60 3.20 7 3 0 23.90 3.90 -7 3 0 35.50 3.80 -7 3 0 31.30 4.20 -7 3 0 36.20 4.00 7 3 0 33.80 3.90 7 3 0 35.30 3.60 7 3 0 42.00 3.70 7 3 0 36.20 4.10 7 3 0 30.60 3.80 -7 3 0 37.20 3.50 7 3 0 34.40 3.40 -7 3 0 28.90 3.70 -8 -3 0 2.50 1.50 -8 -3 0 3.40 1.80 8 -3 0 4.10 2.10 8 -3 0 5.00 2.10 -8 -3 0 4.60 18.10 8 -3 0 5.60 1.90 8 -3 0 2.60 1.30 8 -3 0 5.30 2.70 8 3 0 3.50 1.50 -8 3 0 4.00 2.00 8 3 0 1.30 1.70 -8 3 0 5.00 1.80 -8 3 0 3.20 1.50 8 3 0 1.30 1.20 -8 3 0 3.80 1.60 -8 3 0 3.30 1.60 8 3 0 3.30 1.50 8 3 0 2.60 1.00 8 3 0 4.50 1.30 8 3 0 3.00 1.50 -8 3 0 4.10 1.50 8 3 0 4.00 1.20 9 -3 0 37.80 5.20 -9 -3 0 50.09 5.70 9 -3 0 39.80 5.10 9 -3 0 46.60 4.70 9 -3 0 40.70 4.60 9 -3 0 40.90 5.10 -9 -3 0 11.80 26.20 9 3 0 36.50 4.40 -9 3 0 48.30 4.60 -9 3 0 33.20 4.20 9 3 0 23.60 5.70 9 3 0 43.10 4.70 -9 3 0 45.20 4.60 -9 3 0 45.80 5.00 9 3 0 35.40 3.60 9 3 0 31.90 3.60 -10 -3 0 12.30 2.80 10 -3 0 15.70 2.30 10 -3 0 15.70 3.30 10 -3 0 10.80 3.30 -10 -3 0 3.80 1.70 10 -3 0 9.50 2.70 -10 3 0 9.70 2.30 -10 3 0 10.70 2.10 10 3 0 10.10 2.40 10 3 0 10.00 2.10 10 3 0 6.80 1.20 -10 3 0 9.20 2.00 -10 3 0 7.10 1.80 -10 3 0 8.70 2.10 10 3 0 8.80 2.10 -11 -3 0 1.60 1.20 11 -3 0 1.90 0.90 11 3 0 2.80 1.10 11 3 0 1.50 1.00 -11 3 0 2.80 1.30 -11 3 0 2.10 0.80 -11 3 0 1.40 0.90 -11 3 0 1.70 1.00 0 -4 0 8.90 1.70 0 4 0 11.30 1.40 0 4 0 11.10 1.20 1 -4 0 251.27 19.80 1 4 0 257.37 19.50 -1 4 0 271.17 19.50 -1 4 0 300.67 19.50 1 4 0 292.67 19.10 1 4 0 298.47 19.40 -2 -4 0 505.85 34.60 -2 -4 0 529.85 35.50 2 -4 0 531.15 33.90 -2 4 0 477.25 33.90 2 4 0 461.95 33.80 -2 4 0 502.85 33.20 -2 4 0 475.85 33.10 2 4 0 449.16 33.30 2 4 0 494.45 33.30 2 4 0 468.75 33.30 -3 -4 0 14.70 10.60 -3 -4 0 21.80 5.80 -3 -4 0 24.40 2.90 3 4 0 24.90 2.40 3 4 0 23.60 2.20 3 4 0 24.30 2.20 -3 4 0 18.00 2.10 3 4 0 25.50 2.70 -3 4 0 23.10 2.00 -3 4 0 25.60 2.00 -4 -4 0 268.57 32.30 -4 -4 0 283.47 19.00 -4 -4 0 227.38 18.80 -4 -4 0 272.17 22.80 4 -4 0 219.98 18.90 -4 -4 0 252.47 18.70 4 -4 0 253.87 19.00 4 -4 0 236.98 20.40 4 4 0 258.87 18.40 -4 4 0 245.48 17.50 4 4 0 257.47 17.80 -4 4 0 264.37 17.90 4 4 0 265.57 17.90 4 4 0 244.38 17.70 4 4 0 256.17 18.60 -4 4 0 240.18 17.70 5 -4 0 59.29 5.30 -5 -4 0 45.80 10.60 5 -4 0 53.99 5.70 5 -4 0 57.59 6.00 -5 -4 0 62.89 6.30 5 -4 0 60.49 6.00 -5 -4 0 51.39 5.40 -5 -4 0 47.50 5.40 -5 -4 0 60.79 5.90 -5 4 0 58.29 5.30 -5 4 0 57.89 4.80 5 4 0 59.49 4.90 5 4 0 54.19 5.30 -5 4 0 55.39 5.10 5 4 0 44.30 5.20 5 4 0 56.69 6.00 5 4 0 57.09 5.60 5 4 0 52.39 5.20 -6 -4 0 -1.00 0.90 -6 -4 0 -1.20 1.30 -6 -4 0 12.00 10.50 6 -4 0 5.20 2.40 6 -4 0 1.60 1.80 -6 -4 0 1.50 1.40 -6 -4 0 0.80 1.20 6 -4 0 0.20 0.90 6 -4 0 -1.40 1.20 6 -4 0 -0.90 0.90 -6 4 0 -0.30 0.80 -6 4 0 -0.10 0.70 -6 4 0 0.90 1.10 6 4 0 0.40 0.90 6 4 0 0.40 2.00 6 4 0 0.60 1.10 -6 4 0 -1.10 1.30 -6 4 0 -2.20 1.60 -6 4 0 -0.60 0.90 6 4 0 0.40 0.90 6 4 0 0.30 0.80 6 4 0 0.00 1.00 6 4 0 0.70 0.90 6 4 0 1.00 0.90 7 -4 0 60.89 7.80 7 -4 0 68.39 6.90 -7 -4 0 83.19 7.60 7 -4 0 71.29 7.40 7 -4 0 57.79 7.20 7 -4 0 80.79 6.80 -7 -4 0 21.70 15.00 -7 -4 0 64.39 7.30 -7 4 0 73.49 5.90 -7 4 0 67.99 6.30 -7 4 0 67.19 6.80 7 4 0 68.69 6.00 7 4 0 64.19 6.40 -7 4 0 69.99 6.40 7 4 0 64.29 6.00 7 4 0 74.69 6.10 7 4 0 78.49 6.80 -7 4 0 62.19 6.30 7 4 0 73.79 6.80 7 4 0 71.19 6.00 -8 -4 0 53.79 6.20 8 -4 0 45.30 6.50 8 -4 0 54.59 5.40 8 -4 0 60.79 6.50 8 -4 0 55.69 6.30 -8 -4 0 38.10 18.60 8 -4 0 55.19 5.80 -8 4 0 57.09 5.50 8 4 0 60.79 5.20 8 4 0 58.79 5.70 -8 4 0 57.29 5.90 -8 4 0 44.10 5.20 -8 4 0 65.09 5.60 8 4 0 52.49 5.00 8 4 0 56.49 5.70 -8 4 0 52.49 5.40 8 4 0 54.89 4.90 8 4 0 48.60 4.80 -8 4 0 47.80 4.80 -9 -4 0 28.70 4.60 -9 -4 0 28.80 37.90 9 -4 0 24.00 3.90 9 -4 0 31.10 3.60 9 -4 0 27.10 3.40 9 -4 0 30.30 4.60 9 4 0 26.40 3.50 9 4 0 33.00 3.80 9 4 0 28.50 3.00 9 4 0 34.00 3.20 -9 4 0 29.50 3.50 -9 4 0 35.00 4.10 -9 4 0 22.40 3.20 -9 4 0 22.90 3.30 -9 4 0 32.10 3.70 10 -4 0 5.60 1.90 -10 -4 0 11.80 2.40 10 -4 0 12.30 1.80 10 -4 0 9.20 1.80 10 4 0 8.90 1.90 -10 4 0 9.30 1.90 -10 4 0 9.40 2.10 -10 4 0 10.70 1.80 10 4 0 10.90 2.20 -10 4 0 4.50 1.60 10 4 0 7.60 1.60 10 4 0 8.70 1.60 -10 4 0 9.70 1.90 -11 -4 0 17.80 3.50 -11 4 0 12.40 2.10 -11 4 0 16.00 1.90 -11 4 0 17.90 2.00 11 4 0 19.50 2.10 0 -5 0 1.60 0.90 0 5 0 0.80 0.60 0 5 0 1.20 0.30 -1 -5 0 67.09 5.70 -1 -5 0 49.90 5.50 1 -5 0 62.49 5.10 1 5 0 49.30 3.90 1 5 0 52.89 4.80 1 5 0 49.70 3.90 1 5 0 56.19 4.50 -1 5 0 54.69 3.70 -1 5 0 51.59 4.30 -1 5 0 52.39 4.40 -1 5 0 55.29 3.80 -2 -5 0 126.59 10.70 2 -5 0 117.99 10.00 -2 -5 0 104.59 10.00 2 -5 0 104.59 10.80 -2 -5 0 118.69 10.00 2 -5 0 108.99 11.00 2 5 0 112.49 9.00 -2 5 0 116.59 8.40 -2 5 0 130.79 8.80 -2 5 0 124.09 8.20 2 5 0 114.19 8.50 -2 5 0 121.79 8.30 2 5 0 109.99 9.30 2 5 0 123.99 8.50 -3 -5 0 28.30 3.50 3 -5 0 29.10 4.80 3 -5 0 26.80 4.50 -3 -5 0 17.40 5.60 3 -5 0 31.70 3.90 -3 -5 0 33.80 4.10 -3 -5 0 31.20 3.80 3 -5 0 31.10 3.90 -3 -5 0 49.50 9.80 -3 -5 0 27.70 3.80 -3 5 0 30.10 2.40 3 5 0 28.80 2.70 3 5 0 32.80 2.90 3 5 0 31.50 2.80 -3 5 0 29.60 2.60 3 5 0 29.40 3.50 3 5 0 33.00 3.40 4 -5 0 147.69 12.00 4 -5 0 120.69 13.40 -4 -5 0 132.79 11.70 4 -5 0 118.29 13.10 -4 -5 0 135.99 15.20 -4 -5 0 141.69 11.80 -4 -5 0 120.39 23.20 4 -5 0 161.08 12.00 4 5 0 134.59 11.20 -4 5 0 146.59 10.20 4 5 0 156.68 10.60 4 5 0 141.19 11.10 4 5 0 139.19 11.00 -4 5 0 134.29 10.30 -4 5 0 148.99 10.50 4 5 0 134.69 10.30 4 5 0 135.99 11.30 4 5 0 136.39 11.00 -5 -5 0 455.75 34.00 -5 -5 0 409.16 28.30 5 -5 0 419.16 28.50 -5 -5 0 363.16 28.00 -5 -5 0 375.26 28.10 5 5 0 375.86 27.00 -5 5 0 387.76 26.80 -5 5 0 375.96 26.40 5 5 0 376.16 27.40 5 5 0 349.47 27.70 5 5 0 369.56 26.70 5 5 0 394.26 27.50 5 5 0 361.26 27.70 5 5 0 395.26 26.70 -5 5 0 335.57 27.00 5 5 0 366.16 26.80 -5 5 0 401.36 27.00 -6 -5 0 -3.60 11.00 -6 -5 0 -0.40 1.10 -6 -5 0 -0.90 1.20 6 -5 0 -0.90 1.00 -6 -5 0 -0.30 1.10 6 -5 0 -1.50 0.90 -6 -5 0 -0.40 1.30 6 -5 0 0.10 1.20 -6 5 0 0.30 0.90 6 5 0 0.30 1.00 -6 5 0 0.20 0.90 -6 5 0 0.20 1.20 -6 5 0 0.00 1.60 6 5 0 0.40 0.90 6 5 0 -0.10 0.70 -6 5 0 -0.70 0.60 6 5 0 0.40 0.80 6 5 0 -0.40 0.70 6 5 0 0.70 1.20 6 5 0 0.60 0.90 -7 -5 0 18.30 3.40 7 -5 0 14.60 4.10 -7 -5 0 14.00 2.90 -7 -5 0 12.20 2.40 -7 -5 0 20.00 3.70 7 -5 0 19.10 3.20 7 -5 0 17.20 3.90 7 5 0 14.50 2.80 -7 5 0 18.90 2.20 -7 5 0 14.20 2.40 7 5 0 17.90 2.50 7 5 0 19.40 2.30 -7 5 0 19.40 2.60 -7 5 0 15.80 2.60 -7 5 0 11.30 2.90 7 5 0 17.90 2.30 8 -5 0 95.79 11.80 8 -5 0 97.09 9.40 -8 -5 0 77.69 22.10 -8 -5 0 100.69 9.90 -8 5 0 111.39 9.50 -8 5 0 118.99 9.20 -8 5 0 121.19 9.30 -8 5 0 124.39 9.00 8 5 0 101.29 9.10 8 5 0 103.89 8.70 8 5 0 120.49 9.40 8 5 0 106.79 8.60 -8 5 0 108.09 9.10 9 -5 0 1.10 1.60 9 -5 0 -1.00 1.20 9 -5 0 -0.60 1.00 -9 -5 0 -0.60 1.20 9 -5 0 -0.40 1.00 9 5 0 -0.10 0.70 -9 5 0 -0.60 0.70 -9 5 0 1.10 1.20 9 5 0 0.50 0.70 -9 5 0 2.70 1.30 9 5 0 -0.20 0.90 9 5 0 -1.40 0.80 -9 5 0 -1.10 1.10 9 5 0 0.60 0.90 10 -5 0 5.90 1.70 10 -5 0 4.60 1.80 10 -5 0 4.20 1.20 10 5 0 5.20 1.30 -10 5 0 3.60 1.30 10 5 0 3.90 0.90 -10 5 0 3.20 1.40 -10 5 0 5.60 1.30 10 5 0 4.50 1.00 10 5 0 2.30 1.80 -10 5 0 2.60 1.50 0 -6 0 77.79 7.20 0 -6 0 65.29 7.20 0 -6 0 80.79 7.60 0 -6 0 70.19 7.80 0 -6 0 74.09 8.20 0 -6 0 74.89 7.10 0 6 0 80.09 5.40 0 6 0 82.69 6.50 1 -6 0 117.69 11.80 -1 -6 0 122.09 10.70 1 -6 0 114.39 11.90 -1 -6 0 127.19 11.90 1 -6 0 146.79 11.40 -1 -6 0 139.39 11.50 -1 -6 0 137.89 11.20 1 -6 0 122.39 10.90 1 -6 0 122.39 11.00 -1 -6 0 111.79 10.70 -1 -6 0 134.29 11.60 1 -6 0 140.49 10.80 -1 -6 0 137.19 11.50 -1 6 0 123.39 8.90 1 6 0 132.09 9.10 -1 6 0 142.99 9.00 1 6 0 125.39 10.20 -1 6 0 123.19 9.70 1 6 0 125.99 9.20 2 -6 0 42.50 4.90 2 -6 0 41.50 5.80 -2 -6 0 43.30 5.20 2 -6 0 40.30 4.90 2 -6 0 36.30 5.60 -2 -6 0 42.70 5.00 2 -6 0 49.10 4.60 -2 -6 0 45.40 5.00 -2 -6 0 48.20 5.40 -2 -6 0 42.90 5.50 -2 -6 0 42.40 5.30 2 -6 0 44.40 4.90 2 6 0 40.10 4.40 2 6 0 39.80 3.50 2 6 0 41.30 3.40 -2 6 0 39.40 3.10 -3 -6 0 222.48 17.90 3 -6 0 212.98 16.70 3 -6 0 221.58 19.30 -3 -6 0 228.18 17.90 3 -6 0 203.18 18.90 -3 -6 0 196.28 17.30 3 -6 0 238.68 17.60 3 -6 0 252.37 17.60 3 6 0 215.78 15.70 3 6 0 223.68 15.50 -3 6 0 218.88 15.10 3 6 0 215.78 15.50 3 6 0 206.58 16.70 -3 6 0 208.48 15.30 4 -6 0 0.90 1.70 -4 -6 0 2.50 1.20 4 -6 0 1.60 2.10 4 -6 0 3.30 1.90 -4 -6 0 3.80 2.30 -4 -6 0 1.20 1.50 4 -6 0 2.20 1.70 -4 -6 0 2.70 1.90 -4 6 0 2.90 0.70 4 6 0 4.20 1.60 -4 6 0 1.90 0.90 4 6 0 -0.40 1.40 4 6 0 3.10 1.00 4 6 0 3.20 1.10 4 6 0 1.40 1.00 4 6 0 3.20 0.90 -5 -6 0 19.10 3.60 5 -6 0 21.30 3.80 5 -6 0 16.60 4.80 5 -6 0 21.80 3.50 5 -6 0 16.00 5.10 -5 -6 0 37.90 18.10 -5 -6 0 20.60 9.30 -5 -6 0 18.10 3.70 -5 -6 0 17.00 3.20 5 6 0 19.50 2.40 5 6 0 18.60 2.30 5 6 0 19.00 2.70 -5 6 0 18.30 2.40 5 6 0 21.60 2.70 5 6 0 17.50 2.50 5 6 0 21.30 2.40 -5 6 0 22.50 3.50 -5 6 0 17.50 2.00 5 6 0 18.20 3.50 -6 -6 0 0.50 1.30 6 -6 0 0.20 1.40 -6 -6 0 1.00 1.60 6 -6 0 2.20 1.80 6 -6 0 -0.10 2.00 -6 -6 0 1.50 1.40 -6 -6 0 -0.90 11.90 6 6 0 0.80 0.90 6 6 0 0.40 1.00 -6 6 0 1.60 1.10 6 6 0 1.20 0.70 -6 6 0 1.20 1.00 -6 6 0 1.10 0.70 6 6 0 0.50 0.80 6 6 0 0.40 0.90 6 6 0 -0.50 0.90 -6 6 0 1.30 1.60 7 -6 0 6.10 2.40 7 -6 0 4.00 2.20 -7 -6 0 6.20 2.20 7 -6 0 4.70 2.40 -7 -6 0 3.30 1.30 7 -6 0 5.20 2.10 -7 -6 0 4.30 1.70 -7 -6 0 2.60 14.40 7 6 0 4.40 1.30 7 6 0 2.60 1.40 -7 6 0 3.10 1.50 7 6 0 3.60 1.20 -7 6 0 2.90 1.20 -7 6 0 4.30 1.50 7 6 0 5.00 1.50 -7 6 0 3.70 1.60 7 6 0 3.40 1.30 7 6 0 5.10 1.50 -8 -6 0 12.60 2.10 8 -6 0 20.00 2.90 8 -6 0 18.90 4.90 8 -6 0 21.60 4.00 8 -6 0 14.40 2.90 8 6 0 14.30 2.00 -8 6 0 24.20 3.60 8 6 0 20.70 3.00 -8 6 0 19.20 2.40 -8 6 0 12.20 2.80 -8 6 0 20.70 2.60 8 6 0 15.50 2.10 8 6 0 15.00 2.30 8 6 0 15.60 2.30 9 -6 0 -0.70 0.90 -9 -6 0 -0.40 1.90 9 -6 0 -0.60 1.20 9 -6 0 -0.10 0.80 9 6 0 -0.60 0.60 -9 6 0 -1.00 0.70 -9 6 0 0.60 0.90 9 6 0 -1.20 0.90 9 6 0 -0.30 0.90 -9 6 0 -1.10 1.40 -9 6 0 -0.60 0.90 9 6 0 0.10 0.60 9 6 0 -0.20 0.50 10 -6 0 1.80 0.60 10 -6 0 0.30 0.70 -10 6 0 1.60 1.00 10 6 0 3.80 0.80 10 6 0 1.60 0.70 -10 6 0 1.30 0.70 0 -7 0 -0.10 0.90 0 -7 0 -1.00 1.90 0 -7 0 0.50 1.50 0 -7 0 0.20 1.10 0 -7 0 -0.20 1.40 0 7 0 0.20 0.30 0 7 0 -2.00 1.00 -1 -7 0 225.98 19.60 -1 -7 0 265.87 20.80 1 -7 0 272.27 19.60 1 -7 0 261.07 19.00 1 -7 0 230.58 19.20 1 -7 0 238.58 20.80 -1 -7 0 249.18 19.40 1 -7 0 233.88 20.50 -1 -7 0 257.87 20.00 1 -7 0 230.58 19.10 1 7 0 242.68 18.40 1 7 0 247.78 17.00 1 7 0 241.78 17.20 2 -7 0 90.19 8.70 -2 -7 0 99.39 9.70 -2 -7 0 97.29 9.10 2 -7 0 98.99 8.90 -2 -7 0 94.29 8.80 2 -7 0 90.79 10.10 -2 -7 0 101.29 9.60 2 -7 0 91.29 8.50 2 -7 0 92.29 8.00 2 -7 0 83.49 10.10 -2 -7 0 86.79 8.80 2 7 0 90.29 8.20 2 7 0 91.79 6.90 -2 7 0 84.99 6.30 2 7 0 90.79 6.80 -3 -7 0 69.59 7.20 -3 -7 0 62.29 6.70 -3 -7 0 54.69 6.30 3 -7 0 50.59 7.40 3 -7 0 58.19 5.70 3 -7 0 48.50 5.90 -3 -7 0 51.59 5.80 3 -7 0 42.20 4.90 3 -7 0 56.59 6.00 3 -7 0 52.29 7.50 -3 -7 0 54.99 6.30 3 7 0 55.29 4.50 3 7 0 58.89 4.70 -3 7 0 54.79 4.00 3 7 0 51.39 5.10 3 7 0 50.19 4.40 -3 7 0 49.70 4.50 3 7 0 47.40 6.70 4 -7 0 172.58 13.10 -4 -7 0 143.79 12.80 4 -7 0 165.38 13.10 4 -7 0 134.59 14.70 -4 -7 0 146.89 12.90 4 -7 0 160.88 15.20 -4 -7 0 126.19 12.80 -4 7 0 152.68 12.30 4 7 0 135.59 11.20 4 7 0 152.38 11.90 4 7 0 146.09 11.00 4 7 0 170.88 11.30 -4 7 0 143.49 10.50 4 7 0 131.59 12.00 -5 -7 0 186.78 17.10 -5 -7 0 220.28 17.10 -5 -7 0 249.48 18.00 5 -7 0 219.78 17.20 5 -7 0 191.58 19.40 -5 -7 0 190.08 16.70 -5 7 0 226.28 15.70 5 7 0 214.48 15.40 5 7 0 243.08 15.50 -5 7 0 199.68 15.30 5 7 0 219.28 15.30 5 7 0 200.08 15.40 -5 7 0 202.28 14.80 5 7 0 182.28 15.60 5 7 0 196.98 15.60 6 -7 0 22.40 3.40 6 -7 0 14.50 4.30 -6 -7 0 22.60 3.70 -6 -7 0 21.20 3.30 -6 7 0 26.10 2.80 6 7 0 18.30 2.50 6 7 0 22.50 3.10 6 7 0 15.40 2.70 6 7 0 14.10 2.60 6 7 0 22.00 2.50 6 7 0 14.40 2.40 -6 7 0 22.90 2.80 7 -7 0 16.50 3.00 -7 -7 0 11.80 2.40 -7 -7 0 11.60 2.40 7 -7 0 16.90 4.00 7 -7 0 13.30 4.20 7 -7 0 17.60 3.00 7 7 0 12.60 2.10 7 7 0 20.50 2.20 7 7 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6.20 1.80 5 6 -14 7.10 2.00 -5 6 14 6.20 1.70 -5 6 14 6.70 2.50 5 6 -14 4.80 1.40 -5 6 14 7.40 1.80 -5 6 14 7.20 2.30 4 -6 -14 46.20 4.70 4 -6 -14 61.19 6.60 -4 -6 14 59.39 7.20 -4 -6 14 37.50 6.00 -4 -6 14 63.49 7.50 -4 -6 14 46.10 5.40 4 -6 -14 38.10 6.00 4 -6 -14 52.79 5.30 4 6 -14 49.00 4.60 -4 6 14 43.90 5.30 4 6 -14 52.09 5.10 -4 6 14 45.00 4.40 -4 6 14 54.89 5.20 4 6 -14 52.49 4.60 4 6 -14 56.39 4.70 -4 6 14 64.09 5.50 -3 -6 14 7.60 2.90 -3 -6 14 8.10 3.00 -3 -6 14 9.30 2.90 3 -6 -14 5.20 2.90 -3 -6 14 7.00 2.60 -3 -6 14 6.70 2.30 -3 6 14 5.00 2.50 -3 6 14 8.20 3.10 3 6 -14 7.50 1.50 3 6 -14 8.20 2.10 -3 6 14 12.80 1.70 3 6 -14 7.30 1.50 -3 6 14 6.80 1.90 -3 6 14 7.70 1.90 3 6 -14 5.30 1.80 -2 -6 14 7.30 2.90 -2 -6 14 5.50 2.00 2 -6 -14 13.10 3.30 2 -6 -14 4.40 1.40 -2 -6 14 8.00 2.90 -2 -6 14 10.80 3.00 2 -6 -14 9.20 2.90 -2 -6 14 2.30 1.80 -2 6 14 6.90 2.10 2 6 -14 7.70 2.10 -2 6 14 6.10 1.60 2 6 -14 4.80 1.40 2 6 -14 5.00 1.20 -2 6 14 6.40 2.20 -2 6 14 5.10 1.20 2 6 -14 4.10 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0.70 0 -1 -28 -0.10 1.00 0 -1 -28 0.70 0.90 0 -1 28 0.40 0.90 0 -1 28 -1.70 1.50 0 1 28 -0.40 0.70 0 1 -28 0.80 0.90 0 1 -28 -0.10 1.10 0 1 -28 -0.20 0.80 0 1 28 0.00 0.90 0 1 -28 0.30 0.70 -1 -1 -28 -0.70 0.80 -1 -1 -28 -1.00 0.60 -1 -1 -28 -0.30 0.80 1 -1 28 -0.10 0.80 1 1 28 0.10 0.80 -1 1 -28 -2.30 0.80 -1 1 -28 3.10 1.40 1 1 28 0.40 0.80 -1 1 -28 -1.70 0.70 -2 -1 -28 2.90 1.10 2 -1 28 1.40 1.00 -2 -1 -28 2.80 1.00 -2 -1 -28 1.10 0.90 -2 1 -28 2.90 1.20 2 1 28 2.50 0.90 2 1 28 3.00 1.20 3 -1 28 4.40 1.30 -3 -1 -28 7.30 2.20 -3 -1 -28 7.60 1.50 3 1 28 10.50 1.70 -3 1 -28 7.30 1.50 4 -1 28 0.50 0.60 -4 -1 -28 -0.30 0.50 -4 1 -28 0.60 0.60 4 1 28 0.60 0.70 4 -2 -28 6.40 1.30 -4 -2 28 4.40 1.00 -4 2 28 3.00 1.00 4 2 -28 7.00 1.20 -4 2 28 3.70 0.90 -3 -2 28 0.00 0.80 3 -2 -28 -0.50 0.60 -3 -2 28 0.40 0.70 3 2 -28 -0.20 0.60 -3 2 28 0.80 0.80 -3 2 28 -1.40 0.80 2 -2 -28 10.80 1.90 -2 -2 28 4.80 1.40 2 -2 -28 4.00 1.90 2 2 -28 6.30 1.20 -2 2 28 8.20 1.80 -2 2 28 8.10 1.60 2 2 -28 4.70 1.30 1 -2 -28 3.10 1.10 -1 -2 28 2.40 0.90 1 -2 -28 0.80 1.50 -1 -2 28 0.60 0.90 1 -2 -28 0.10 1.40 -1 2 28 2.50 1.10 1 2 -28 1.00 0.70 1 2 -28 0.50 0.90 1 2 -28 1.90 1.10 -1 2 28 3.40 1.10 0 -2 28 -0.70 1.20 0 -2 28 0.40 0.70 0 -2 -28 -0.60 0.90 0 -2 -28 1.20 0.90 0 -2 -28 0.90 0.90 0 2 28 1.10 0.90 0 2 -28 0.50 0.90 0 2 28 0.20 0.80 0 2 -28 0.60 0.70 0 2 -28 -1.60 1.90 0 2 -28 2.10 1.10 -1 -2 -28 0.40 0.70 -1 -2 -28 -0.90 1.00 1 -2 28 2.10 1.10 1 2 28 0.60 0.70 -1 2 -28 -0.60 0.60 -1 2 -28 1.10 1.30 1 2 28 0.70 0.80 -1 2 -28 -0.30 0.70 2 -2 28 9.60 1.60 -2 -2 -28 7.40 1.70 -2 -2 -28 10.50 1.70 2 2 28 12.10 1.90 -2 2 -28 8.00 1.70 -3 -2 -28 7.70 1.50 3 -2 28 8.90 1.40 -3 2 -28 11.30 1.60 3 2 28 6.90 1.20 3 2 28 9.10 1.50 -3 2 -28 9.20 1.20 3 -3 -28 -0.20 0.60 -3 -3 28 0.40 1.00 -3 -3 28 0.20 0.50 3 3 -28 0.00 0.40 -3 3 28 0.70 0.90 3 3 -28 0.90 0.60 -2 -3 28 6.40 1.60 -2 3 28 6.20 1.30 2 3 -28 5.50 0.90 -2 3 28 5.70 1.90 -1 3 28 13.80 1.90 1 3 -28 7.90 1.60 -1 3 28 13.20 1.90 1 3 -28 11.00 1.40 0 -3 28 5.60 1.30 0 -3 -28 5.70 1.40 0 -3 28 2.10 1.00 0 3 28 5.50 1.30 0 3 -28 5.10 1.20 0 3 28 2.40 1.30 0 3 -28 4.40 1.00 0 3 -28 3.10 0.90 1 -3 28 0.90 0.70 -1 -3 -28 1.80 0.90 1 -3 28 0.20 1.30 -1 3 -28 1.30 1.00 1 3 28 2.10 0.90 -1 3 -28 2.00 0.70 1 3 28 1.10 1.00 -1 3 -28 1.20 0.80 -2 -3 -28 5.90 1.30 2 -3 28 2.10 0.60 2 3 28 2.10 0.90 2 3 28 3.90 1.20 -2 3 -28 2.60 0.70 -2 3 -28 4.60 1.10 1 -4 -28 2.60 1.20 -1 -4 28 0.80 0.70 1 4 -28 1.70 0.60 -1 4 28 1.80 1.00 1 4 -28 1.00 0.60 0 -4 -28 9.60 1.70 0 4 28 6.90 1.30 0 4 -28 6.60 1.10 0 4 -28 5.60 1.10 3 0 -29 -1.20 0.70 -3 0 29 -0.10 0.70 -2 0 29 0.00 0.70 2 0 -29 -1.50 0.70 -2 0 29 -1.90 1.20 2 0 -29 0.20 0.60 1 0 -29 0.40 1.10 1 0 -29 -1.00 0.80 -1 0 29 -1.20 0.70 0 0 -29 -0.80 0.70 0 0 29 0.60 0.90 0 0 -29 0.20 0.90 0 0 -29 0.40 0.80 -1 0 -29 -0.30 0.80 1 0 29 -0.10 0.80 -1 0 -29 0.20 0.80 -2 0 -29 -0.40 0.70 -2 0 -29 -1.70 0.80 2 0 29 -0.50 0.70 3 0 29 2.30 1.00 -3 0 -29 0.80 0.90 -3 -1 29 8.20 1.70 3 -1 -29 7.80 1.50 -3 1 29 9.90 1.80 2 -1 -29 20.30 2.30 2 -1 -29 15.50 1.90 -2 -1 29 25.40 2.80 -2 1 29 17.30 2.40 2 1 -29 23.60 2.50 -1 -1 29 3.40 1.10 1 -1 -29 1.90 1.00 1 -1 -29 2.40 1.20 -1 1 29 0.20 0.80 -1 1 29 3.10 1.20 1 1 -29 2.00 1.00 1 1 -29 2.40 1.40 0 -1 29 0.30 0.80 0 -1 -29 0.00 0.60 0 -1 -29 -0.30 0.60 0 1 29 -0.60 1.00 0 1 -29 -0.70 0.60 0 1 29 -0.20 0.80 -1 -1 -29 -0.50 0.70 1 -1 29 0.20 0.80 -1 -1 -29 -0.20 0.90 -1 1 -29 -0.70 0.60 1 1 29 0.70 0.80 -2 -1 -29 1.10 0.80 2 -1 29 0.10 0.70 -2 -1 -29 0.20 0.60 2 1 29 1.00 0.80 -2 1 -29 0.70 0.70 -3 -1 -29 -0.30 0.50 3 -1 29 0.70 0.70 3 1 29 -0.30 0.60 -3 1 -29 2.00 1.00 3 -2 -29 1.20 0.80 -3 -2 29 1.20 0.80 -3 -2 29 0.80 0.60 3 2 -29 0.50 0.60 -3 2 29 -0.50 0.60 -3 2 29 -0.20 0.70 -2 -2 29 3.90 1.20 2 -2 -29 3.10 1.00 -2 2 29 1.80 0.90 1 -2 -29 0.00 0.60 -1 -2 29 0.10 0.70 -1 -2 29 -0.10 0.70 -1 2 29 -0.30 0.80 -1 2 29 0.70 0.80 1 2 -29 1.10 0.80 0 -2 29 15.40 2.10 0 -2 -29 18.10 2.20 0 2 -29 11.90 2.10 0 2 29 20.10 2.30 0 2 -29 19.40 2.30 -1 -2 -29 15.20 1.80 1 -2 29 10.90 1.70 -1 2 -29 10.90 1.80 -2 -2 -29 0.00 0.60 2 -2 29 -0.30 0.60 -2 2 -29 -0.40 0.60 2 2 29 -0.90 0.70 1 -3 -29 -0.70 0.90 -1 -3 29 0.60 0.50 -1 -3 29 -0.30 0.50 1 3 -29 -0.40 0.50 -1 3 29 0.80 0.60 1 3 -29 0.80 0.50 0 -3 -29 1.00 0.90 0 -3 29 1.10 0.60 0 3 29 -0.10 0.50 0 3 -29 0.80 0.50 0 3 -29 0.60 0.60 -2 0 30 3.50 1.10 2 0 -30 1.60 0.70 2 0 -30 2.50 0.80 1 0 -30 -0.40 0.60 1 0 -30 0.80 1.00 -1 0 30 -0.20 0.60 0 0 -30 2.80 0.90 0 0 -30 1.40 0.60 -1 0 -30 0.20 0.50 1 0 30 1.30 0.80 -1 -1 30 1.60 0.80 1 -1 -30 2.00 0.90 1 1 -30 2.10 0.80 -1 1 30 1.10 0.80 0 -1 30 -0.30 0.50 0 -1 -30 -1.30 0.60 0 -1 -30 0.60 0.70 0 1 -30 -0.20 0.50 0 1 30 -0.30 0.60 1 -1 30 0.30 0.80 -1 -1 -30 0.30 0.50 1 1 30 0.90 0.70 -1 1 -30 -0.30 0.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 45781 _shelx_res_file ; TITL shelxt_a.res in P2(1)/c shelx.res created by SHELXL-2018/3 at 14:53:05 on 07-Dec-2022 CELL 1.54178 10.0085 8.6474 24.9024 90.000 91.560 90.000 ZERR 4.00 0.0004 0.0003 0.0010 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O S UNIT 100 76 4 8 8 MERG 2 DELU HTAB C23 O1 EQIV $1 x, -1+Y, z HTAB C25 O2_$1 DELU 0.002 C7 C6 C8 C7 FMAP 2 PLAN 20 SIZE 0.085 0.157 0.549 ACTA BOND BOND $H CONF L.S. 10 TEMP 24.85 WGHT 0.102900 0.576400 EXTI 0.002203 FVAR 0.69120 C1 1 0.153224 0.969323 0.568417 11.00000 0.07248 0.05999 = 0.07282 0.00610 0.00144 0.00798 C2 1 0.208911 1.087903 0.599286 11.00000 0.08218 0.07385 = 0.09561 -0.00534 -0.00139 0.00372 AFIX 43 H2 2 0.294440 1.124310 0.592867 11.00000 -1.20000 AFIX 0 C3 1 0.134983 1.149761 0.639312 11.00000 0.10392 0.08205 = 0.08972 -0.01579 -0.00536 0.01544 AFIX 43 H3 2 0.170944 1.229010 0.660409 11.00000 -1.20000 AFIX 0 C4 1 0.007425 1.096431 0.648986 11.00000 0.11272 0.08960 = 0.07914 0.00073 0.01498 0.02943 AFIX 43 H4 2 -0.040772 1.139698 0.676637 11.00000 -1.20000 AFIX 0 C5 1 -0.048244 0.981451 0.618509 11.00000 0.08344 0.08524 = 0.08885 0.01500 0.01872 0.01328 AFIX 43 H5 2 -0.134220 0.947089 0.625262 11.00000 -1.20000 AFIX 0 C6 1 0.023809 0.914779 0.576970 11.00000 0.07100 0.06244 = 0.07131 0.01147 0.00561 0.00788 C7 1 -0.019379 0.791149 0.540112 11.00000 0.08217 0.06095 = 0.07133 0.00165 -0.00281 0.01288 AFIX 43 H7 2 -0.101598 0.741005 0.539835 11.00000 -1.20000 AFIX 0 C8 1 0.088296 0.761454 0.504489 11.00000 0.06951 0.05989 = 0.07070 0.00686 -0.00101 0.00457 C9 1 0.084951 0.650797 0.460953 11.00000 0.07206 0.06570 = 0.07610 0.00399 -0.00249 0.00101 AFIX 43 H9 2 0.003002 0.606209 0.451630 11.00000 -1.20000 AFIX 0 C10 1 0.190695 0.608119 0.433248 11.00000 0.07368 0.06176 = 0.07474 0.00056 -0.00550 0.00511 AFIX 43 H10 2 0.273528 0.645705 0.444964 11.00000 -1.20000 AFIX 0 C11 1 0.188307 0.506887 0.385784 11.00000 0.07584 0.05806 = 0.06789 0.00346 -0.00386 -0.00079 C12 1 0.073597 0.488222 0.353311 11.00000 0.07915 0.08265 = 0.08475 0.00147 -0.01161 0.00141 AFIX 43 H12 2 -0.004815 0.537783 0.362753 11.00000 -1.20000 AFIX 0 C13 1 0.073441 0.399188 0.308077 11.00000 0.09397 0.09752 = 0.08496 -0.00166 -0.02266 -0.01173 AFIX 43 H13 2 -0.004121 0.390672 0.286857 11.00000 -1.20000 AFIX 0 C14 1 0.187950 0.321321 0.293491 11.00000 0.10789 0.08942 = 0.07166 -0.01397 -0.01031 -0.01383 AFIX 43 H14 2 0.187589 0.261028 0.262562 11.00000 -1.20000 AFIX 0 C15 1 0.302377 0.334103 0.325267 11.00000 0.08796 0.06635 = 0.06905 -0.00745 -0.00056 -0.00716 AFIX 43 H15 2 0.378979 0.280031 0.316357 11.00000 -1.20000 AFIX 0 C16 1 0.303236 0.427545 0.370491 11.00000 0.07569 0.05388 = 0.06259 0.00082 -0.00369 -0.00391 C17 1 0.619127 0.443193 0.330965 11.00000 0.07075 0.05508 = 0.06871 0.00131 0.00203 -0.00657 C18 1 0.593754 0.495575 0.279122 11.00000 0.10904 0.06887 = 0.07608 0.00911 0.00153 0.00561 AFIX 43 H18 2 0.545850 0.586357 0.273075 11.00000 -1.20000 AFIX 0 C19 1 0.640435 0.411377 0.236767 11.00000 0.12294 0.10171 = 0.06774 -0.00039 0.00718 -0.00253 AFIX 43 H19 2 0.624473 0.446264 0.201853 11.00000 -1.20000 AFIX 0 C20 1 0.709956 0.277163 0.245165 11.00000 0.09478 0.08603 = 0.09111 -0.01605 0.02388 -0.00891 AFIX 43 H20 2 0.739550 0.220487 0.216061 11.00000 -1.20000 AFIX 0 C21 1 0.735839 0.226524 0.296016 11.00000 0.09428 0.07746 = 0.10535 -0.00137 0.02318 0.01425 AFIX 43 H21 2 0.783481 0.135327 0.301581 11.00000 -1.20000 AFIX 0 C22 1 0.691892 0.309534 0.339555 11.00000 0.08340 0.07611 = 0.07882 0.00708 0.00794 0.01485 AFIX 43 H22 2 0.711203 0.275587 0.374343 11.00000 -1.20000 AFIX 0 C23 1 0.436488 0.317556 0.447435 11.00000 0.07979 0.06803 = 0.06012 0.00007 0.00013 0.00384 AFIX 23 H23A 2 0.518561 0.337577 0.467869 11.00000 -1.20000 H23B 2 0.362892 0.327825 0.471735 11.00000 -1.20000 AFIX 0 C24 1 0.439486 0.159140 0.427541 11.00000 0.07447 0.06418 = 0.07368 0.00816 0.00103 -0.00114 C25 1 0.440016 0.030289 0.413338 11.00000 0.10212 0.06137 = 0.09947 0.00328 -0.00690 -0.00300 AFIX 163 H25 2 0.440438 -0.072212 0.402039 11.00000 -1.20000 AFIX 0 N1 3 0.421562 0.435574 0.404844 11.00000 0.07029 0.05451 = 0.06251 -0.00171 -0.00040 -0.00109 O1 4 0.644381 0.537040 0.429639 11.00000 0.08624 0.09275 = 0.07935 -0.01672 -0.01164 -0.01519 O2 4 0.495825 0.681836 0.366490 11.00000 0.10870 0.04638 = 0.10298 -0.00232 0.00919 0.00037 S1 5 0.229063 0.874166 0.516526 11.00000 0.07290 0.07695 = 0.08424 -0.00321 0.00648 0.00016 S2 5 0.548699 0.538479 0.385764 11.00000 0.07824 0.05137 = 0.07402 -0.00888 0.00045 -0.00568 HKLF 4 REM shelxt_a.res in P2(1)/c REM wR2 = 0.1758, GooF = S = 1.081, Restrained GooF = 1.076 for all data REM R1 = 0.0530 for 3475 Fo > 4sig(Fo) and 0.0598 for all 4099 data REM 272 parameters refined using 79 restraints END WGHT 0.1026 0.5828 REM Highest difference peak 0.481, deepest hole -0.436, 1-sigma level 0.050 Q1 1 0.0103 0.7822 0.5279 11.00000 0.05 0.48 Q2 1 -0.0578 0.7625 0.5494 11.00000 0.05 0.47 Q3 1 -0.0039 0.8386 0.5488 11.00000 0.05 0.38 Q4 1 0.6035 0.4523 0.3117 11.00000 0.05 0.19 Q5 1 0.0548 0.5399 0.3526 11.00000 0.05 0.17 Q6 1 0.4077 0.5366 0.3925 11.00000 0.05 0.17 Q7 1 0.6560 0.4175 0.3283 11.00000 0.05 0.17 Q8 1 0.1077 0.3583 0.3023 11.00000 0.05 0.17 Q9 1 0.1650 1.0080 0.5819 11.00000 0.05 0.16 Q10 1 0.0740 1.0881 0.6504 11.00000 0.05 0.16 Q11 1 0.1017 0.8064 0.5056 11.00000 0.05 0.16 Q12 1 0.0423 1.1173 0.6435 11.00000 0.05 0.16 Q13 1 0.2147 0.7558 0.5429 11.00000 0.05 0.15 Q14 1 0.5038 0.6708 0.3534 11.00000 0.05 0.15 Q15 1 0.1420 0.9369 0.5744 11.00000 0.05 0.15 Q16 1 0.2394 0.4588 0.3776 11.00000 0.05 0.15 Q17 1 0.4881 0.6394 0.3887 11.00000 0.05 0.15 Q18 1 0.4272 0.6475 0.3662 11.00000 0.05 0.14 Q19 1 0.1784 0.5084 0.3994 11.00000 0.05 0.14 Q20 1 0.2681 0.4732 0.3696 11.00000 0.05 0.14 ; _shelx_res_checksum 77457 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.1532(3) 0.9693(3) 0.56842(11) 0.0684(6) Uani d 1 . . C C2 0.2089(3) 1.0879(3) 0.59929(13) 0.0840(7) Uani d 1 . . H H2 0.294440 1.124310 0.592867 0.101 Uiso calc 1 . . C C3 0.1350(4) 1.1498(4) 0.63931(13) 0.0920(9) Uani d 1 . . H H3 0.170944 1.229010 0.660409 0.110 Uiso calc 1 . . C C4 0.0074(4) 1.0964(4) 0.64899(13) 0.0936(9) Uani d 1 . . H H4 -0.040772 1.139698 0.676637 0.112 Uiso calc 1 . . C C5 -0.0482(3) 0.9815(4) 0.61851(12) 0.0855(8) Uani d 1 . . H H5 -0.134220 0.947089 0.625262 0.103 Uiso calc 1 . . C C6 0.0238(3) 0.9148(3) 0.57697(10) 0.0682(6) Uani d 1 . . C C7 -0.0194(3) 0.7911(3) 0.54011(10) 0.0716(6) Uani d 1 . . H H7 -0.101598 0.741005 0.539835 0.086 Uiso calc 1 . . C C8 0.0883(2) 0.7615(3) 0.50449(10) 0.0668(5) Uani d 1 . . C C9 0.0850(3) 0.6508(3) 0.46095(11) 0.0714(6) Uani d 1 . . H H9 0.003002 0.606209 0.451630 0.086 Uiso calc 1 . . C C10 0.1907(3) 0.6081(3) 0.43325(11) 0.0702(6) Uani d 1 . . H H10 0.273528 0.645705 0.444964 0.084 Uiso calc 1 . . C C11 0.1883(3) 0.5069(3) 0.38578(10) 0.0674(6) Uani d 1 . . C C12 0.0736(3) 0.4882(4) 0.35331(12) 0.0824(7) Uani d 1 . . H H12 -0.004815 0.537783 0.362753 0.099 Uiso calc 1 . . C C13 0.0734(4) 0.3992(4) 0.30808(13) 0.0926(9) Uani d 1 . . H H13 -0.004121 0.390672 0.286857 0.111 Uiso calc 1 . . C C14 0.1880(3) 0.3213(4) 0.29349(12) 0.0899(8) Uani d 1 . . H H14 0.187589 0.261028 0.262562 0.108 Uiso calc 1 . . C C15 0.3024(3) 0.3341(3) 0.32527(11) 0.0745(6) Uani d 1 . . H H15 0.378979 0.280031 0.316357 0.089 Uiso calc 1 . . C C16 0.3032(3) 0.4275(3) 0.37049(9) 0.0642(5) Uani d 1 . . C C17 0.6191(2) 0.4432(3) 0.33097(10) 0.0648(6) Uani d 1 . . C C18 0.5938(3) 0.4956(4) 0.27912(12) 0.0847(8) Uani d 1 . . H H18 0.545850 0.586357 0.273075 0.102 Uiso calc 1 . . C C19 0.6404(4) 0.4114(4) 0.23677(13) 0.0974(9) Uani d 1 . . H H19 0.624473 0.446264 0.201853 0.117 Uiso calc 1 . . C C20 0.7100(3) 0.2772(4) 0.24517(14) 0.0903(8) Uani d 1 . . H H20 0.739550 0.220487 0.216061 0.108 Uiso calc 1 . . C C21 0.7358(3) 0.2265(4) 0.29602(14) 0.0920(9) Uani d 1 . . H H21 0.783481 0.135327 0.301581 0.110 Uiso calc 1 . . C C22 0.6919(3) 0.3095(3) 0.33956(12) 0.0793(7) Uani d 1 . . H H22 0.711203 0.275587 0.374343 0.095 Uiso calc 1 . . C C23 0.4365(3) 0.3176(3) 0.44743(10) 0.0693(6) Uani d 1 . . H H23A 0.518561 0.337577 0.467869 0.083 Uiso calc 1 . . H H23B 0.362892 0.327825 0.471735 0.083 Uiso calc 1 . . C C24 0.4395(3) 0.1591(3) 0.42754(11) 0.0708(6) Uani d 1 . . C C25 0.4400(3) 0.0303(3) 0.41334(13) 0.0878(8) Uani d 1 . . H H25 0.440438 -0.072212 0.402039 0.105 Uiso calc 1 . . N N1 0.4216(2) 0.4356(2) 0.40484(8) 0.0625(5) Uani d 1 . . O O1 0.6444(2) 0.5370(2) 0.42964(8) 0.0864(6) Uani d 1 . . O O2 0.4958(2) 0.6818(2) 0.36649(9) 0.0859(6) Uani d 1 . . S S1 0.22906(7) 0.87417(8) 0.51653(3) 0.0780(3) Uani d 1 . . S S2 0.54870(6) 0.53848(6) 0.38576(3) 0.0679(2) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0725(14) 0.0600(13) 0.0728(14) 0.0080(10) 0.0014(11) 0.0061(10) C2 0.0822(17) 0.0739(16) 0.0956(19) 0.0037(13) -0.0014(14) -0.0053(14) C3 0.104(2) 0.0820(19) 0.090(2) 0.0154(16) -0.0054(16) -0.0158(15) C4 0.113(2) 0.090(2) 0.0791(18) 0.0294(18) 0.0150(16) 0.0007(15) C5 0.0834(18) 0.0852(19) 0.0888(19) 0.0133(14) 0.0187(15) 0.0150(14) C6 0.0710(13) 0.0624(13) 0.0713(13) 0.0079(10) 0.0056(11) 0.0115(9) C7 0.0822(15) 0.0609(13) 0.0713(14) 0.0129(11) -0.0028(10) 0.0017(10) C8 0.0695(13) 0.0599(13) 0.0707(13) 0.0046(10) -0.0010(10) 0.0069(10) C9 0.0721(14) 0.0657(14) 0.0761(15) 0.0010(11) -0.0025(11) 0.0040(11) C10 0.0737(14) 0.0618(13) 0.0747(15) 0.0051(11) -0.0055(11) 0.0006(11) C11 0.0758(14) 0.0581(12) 0.0679(14) -0.0008(11) -0.0039(11) 0.0035(10) C12 0.0791(17) 0.0826(18) 0.0847(18) 0.0014(14) -0.0116(14) 0.0015(14) C13 0.094(2) 0.098(2) 0.0850(19) -0.0117(17) -0.0227(16) -0.0017(16) C14 0.108(2) 0.0894(19) 0.0717(16) -0.0138(17) -0.0103(15) -0.0140(14) C15 0.0880(16) 0.0663(14) 0.0691(14) -0.0072(12) -0.0006(12) -0.0074(11) C16 0.0757(14) 0.0539(11) 0.0626(12) -0.0039(10) -0.0037(10) 0.0008(9) C17 0.0708(13) 0.0551(12) 0.0687(13) -0.0066(10) 0.0020(10) 0.0013(10) C18 0.109(2) 0.0689(15) 0.0761(16) 0.0056(15) 0.0015(15) 0.0091(13) C19 0.123(3) 0.102(2) 0.0677(17) -0.003(2) 0.0072(16) -0.0004(15) C20 0.0948(19) 0.086(2) 0.0911(19) -0.0089(16) 0.0239(16) -0.0161(16) C21 0.094(2) 0.0775(18) 0.105(2) 0.0143(15) 0.0232(17) -0.0014(15) C22 0.0834(17) 0.0761(16) 0.0788(16) 0.0148(13) 0.0079(13) 0.0071(13) C23 0.0798(15) 0.0680(14) 0.0601(13) 0.0038(11) 0.0001(11) 0.0001(10) C24 0.0745(14) 0.0642(14) 0.0737(15) -0.0011(11) 0.0010(11) 0.0082(11) C25 0.102(2) 0.0614(16) 0.099(2) -0.0030(14) -0.0069(17) 0.0033(14) N1 0.0703(11) 0.0545(10) 0.0625(11) -0.0011(8) -0.0004(8) -0.0017(8) O1 0.0862(12) 0.0927(14) 0.0794(12) -0.0152(10) -0.0116(9) -0.0167(10) O2 0.1087(14) 0.0464(9) 0.1030(14) 0.0004(9) 0.0092(11) -0.0023(9) S1 0.0729(4) 0.0769(5) 0.0842(5) 0.0002(3) 0.0065(3) -0.0032(3) S2 0.0782(4) 0.0514(3) 0.0740(4) -0.0057(2) 0.0004(3) -0.0089(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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' 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 C2 C1 C6 . . 121.6(3) ? C2 C1 S1 . . 126.0(2) ? C6 C1 S1 . . 112.4(2) ? C3 C2 C1 . . 118.4(3) ? C3 C2 H2 . . 120.8 ? C1 C2 H2 . . 120.8 ? C2 C3 C4 . . 121.1(3) ? C2 C3 H3 . . 119.4 ? C4 C3 H3 . . 119.4 ? C5 C4 C3 . . 120.8(3) ? C5 C4 H4 . . 119.6 ? C3 C4 H4 . . 119.6 ? C4 C5 C6 . . 120.1(3) ? C4 C5 H5 . . 120.0 ? C6 C5 H5 . . 120.0 ? C1 C6 C5 . . 118.1(3) ? C1 C6 C7 . . 114.1(2) ? C5 C6 C7 . . 127.8(3) ? C8 C7 C6 . . 107.7(2) ? C8 C7 H7 . . 126.2 ? C6 C7 H7 . . 126.2 ? C7 C8 C9 . . 125.3(2) ? C7 C8 S1 . . 114.4(2) ? C9 C8 S1 . . 120.28(19) ? C10 C9 C8 . . 124.7(3) ? C10 C9 H9 . . 117.6 ? C8 C9 H9 . . 117.6 ? C9 C10 C11 . . 125.9(3) ? C9 C10 H10 . . 117.1 ? C11 C10 H10 . . 117.1 ? C12 C11 C16 . . 117.0(2) ? C12 C11 C10 . . 122.0(2) ? C16 C11 C10 . . 121.0(2) ? C13 C12 C11 . . 121.7(3) ? C13 C12 H12 . . 119.1 ? C11 C12 H12 . . 119.1 ? C12 C13 C14 . . 120.5(3) ? C12 C13 H13 . . 119.7 ? C14 C13 H13 . . 119.7 ? C15 C14 C13 . . 119.4(3) ? C15 C14 H14 . . 120.3 ? C13 C14 H14 . . 120.3 ? C14 C15 C16 . . 120.0(3) ? C14 C15 H15 . . 120.0 ? C16 C15 H15 . . 120.0 ? C15 C16 C11 . . 121.3(2) ? C15 C16 N1 . . 119.8(2) ? C11 C16 N1 . . 118.8(2) ? C22 C17 C18 . . 120.1(3) ? C22 C17 S2 . . 119.6(2) ? C18 C17 S2 . . 120.2(2) ? C19 C18 C17 . . 119.0(3) ? C19 C18 H18 . . 120.5 ? C17 C18 H18 . . 120.5 ? C20 C19 C18 . . 121.0(3) ? C20 C19 H19 . . 119.5 ? C18 C19 H19 . . 119.5 ? C21 C20 C19 . . 120.0(3) ? C21 C20 H20 . . 120.0 ? C19 C20 H20 . . 120.0 ? C20 C21 C22 . . 120.5(3) ? C20 C21 H21 . . 119.8 ? C22 C21 H21 . . 119.8 ? C17 C22 C21 . . 119.4(3) ? C17 C22 H22 . . 120.3 ? C21 C22 H22 . . 120.3 ? C24 C23 N1 . . 114.1(2) ? C24 C23 H23A . . 108.7 ? N1 C23 H23A . . 108.7 ? C24 C23 H23B . . 108.7 ? N1 C23 H23B . . 108.7 ? H23A C23 H23B . . 107.6 ? C25 C24 C23 . . 177.5(3) ? C24 C25 H25 . . 180.0 ? C16 N1 C23 . . 117.24(19) ? C16 N1 S2 . . 119.12(16) ? C23 N1 S2 . . 121.40(17) ? C1 S1 C8 . . 91.47(13) ? O2 S2 O1 . . 119.89(13) ? O2 S2 N1 . . 106.65(11) ? O1 S2 N1 . . 106.44(12) ? O2 S2 C17 . . 107.41(12) ? O1 S2 C17 . . 108.30(13) ? N1 S2 C17 . . 107.60(11) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.389(4) ? C1 C6 . 1.400(4) ? C1 S1 . 1.725(3) ? C2 C3 . 1.366(5) ? C2 H2 . 0.9300 ? C3 C4 . 1.385(5) ? C3 H3 . 0.9300 ? C4 C5 . 1.361(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.401(4) ? C5 H5 . 0.9300 ? C6 C7 . 1.467(4) ? C7 C8 . 1.437(4) ? C7 H7 . 0.9300 ? C8 C9 . 1.446(4) ? C8 S1 . 1.733(3) ? C9 C10 . 1.331(4) ? C9 H9 . 0.9300 ? C10 C11 . 1.471(4) ? C10 H10 . 0.9300 ? C11 C12 . 1.396(4) ? C11 C16 . 1.401(4) ? C12 C13 . 1.364(5) ? C12 H12 . 0.9300 ? C13 C14 . 1.386(5) ? C13 H13 . 0.9300 ? C14 C15 . 1.379(4) ? C14 H14 . 0.9300 ? C15 C16 . 1.386(3) ? C15 H15 . 0.9300 ? C16 N1 . 1.444(3) ? C17 C22 . 1.380(4) ? C17 C18 . 1.385(4) ? C17 S2 . 1.758(3) ? C18 C19 . 1.374(5) ? C18 H18 . 0.9300 ? C19 C20 . 1.366(5) ? C19 H19 . 0.9300 ? C20 C21 . 1.358(5) ? C20 H20 . 0.9300 ? C21 C22 . 1.382(4) ? C21 H21 . 0.9300 ? C22 H22 . 0.9300 ? C23 C24 . 1.457(4) ? C23 N1 . 1.477(3) ? C23 H23A . 0.9700 ? C23 H23B . 0.9700 ? C24 C25 . 1.169(4) ? C25 H25 . 0.9300 ? N1 S2 . 1.634(2) ? O1 S2 . 1.433(2) ? O2 S2 . 1.426(2) ? 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 C23 H23A O1 . 0.97 2.35 2.860(3) 112 yes C25 H25 O2 1_545 0.93 2.38 3.285(4) 166 yes C21 H21 Cg1 3_666 0.93 2.97 3.772(2) 139 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 C1 C2 C3 . . . . 1.0(4) ? S1 C1 C2 C3 . . . . -179.4(2) ? C1 C2 C3 C4 . . . . -0.2(5) ? C2 C3 C4 C5 . . . . -0.5(5) ? C3 C4 C5 C6 . . . . 0.4(5) ? C2 C1 C6 C5 . . . . -1.1(4) ? S1 C1 C6 C5 . . . . 179.3(2) ? C2 C1 C6 C7 . . . . 179.0(2) ? S1 C1 C6 C7 . . . . -0.6(3) ? C4 C5 C6 C1 . . . . 0.4(4) ? C4 C5 C6 C7 . . . . -179.8(3) ? C1 C6 C7 C8 . . . . -0.1(3) ? C5 C6 C7 C8 . . . . -180.0(2) ? C6 C7 C8 C9 . . . . -178.1(2) ? C6 C7 C8 S1 . . . . 0.8(3) ? C7 C8 C9 C10 . . . . -169.8(3) ? S1 C8 C9 C10 . . . . 11.4(4) ? C8 C9 C10 C11 . . . . -174.1(2) ? C9 C10 C11 C12 . . . . 23.3(4) ? C9 C10 C11 C16 . . . . -158.3(3) ? C16 C11 C12 C13 . . . . -1.2(4) ? C10 C11 C12 C13 . . . . 177.2(3) ? C11 C12 C13 C14 . . . . 1.3(5) ? C12 C13 C14 C15 . . . . 0.2(5) ? C13 C14 C15 C16 . . . . -1.8(5) ? C14 C15 C16 C11 . . . . 1.9(4) ? C14 C15 C16 N1 . . . . 177.5(2) ? C12 C11 C16 C15 . . . . -0.4(4) ? C10 C11 C16 C15 . . . . -178.8(2) ? C12 C11 C16 N1 . . . . -176.0(2) ? C10 C11 C16 N1 . . . . 5.5(3) ? C22 C17 C18 C19 . . . . 0.9(5) ? S2 C17 C18 C19 . . . . -174.4(3) ? C17 C18 C19 C20 . . . . 0.6(5) ? C18 C19 C20 C21 . . . . -1.1(5) ? C19 C20 C21 C22 . . . . 0.2(5) ? C18 C17 C22 C21 . . . . -1.8(4) ? S2 C17 C22 C21 . . . . 173.6(2) ? C20 C21 C22 C17 . . . . 1.2(5) ? C15 C16 N1 C23 . . . . -86.4(3) ? C11 C16 N1 C23 . . . . 89.3(3) ? C15 C16 N1 S2 . . . . 76.8(3) ? C11 C16 N1 S2 . . . . -107.4(2) ? C24 C23 N1 C16 . . . . 59.7(3) ? C24 C23 N1 S2 . . . . -103.1(2) ? C2 C1 S1 C8 . . . . -178.7(3) ? C6 C1 S1 C8 . . . . 0.87(19) ? C7 C8 S1 C1 . . . . -1.0(2) ? C9 C8 S1 C1 . . . . 178.0(2) ? C16 N1 S2 O2 . . . . 45.4(2) ? C23 N1 S2 O2 . . . . -152.10(18) ? C16 N1 S2 O1 . . . . 174.46(17) ? C23 N1 S2 O1 . . . . -23.0(2) ? C16 N1 S2 C17 . . . . -69.6(2) ? C23 N1 S2 C17 . . . . 92.91(19) ? C22 C17 S2 O2 . . . . 172.2(2) ? C18 C17 S2 O2 . . . . -12.4(3) ? C22 C17 S2 O1 . . . . 41.4(2) ? C18 C17 S2 O1 . . . . -143.2(2) ? C22 C17 S2 N1 . . . . -73.3(2) ? C18 C17 S2 N1 . . . . 102.1(2) ?