#------------------------------------------------------------------------------ #$Date: 2024-03-05 21:44:13 +0100 (Tue, 05 Mar 2024) $ #$Revision: 290337 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023007.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_2023007 loop_ _publ_author_name 'Barnå, Fredrik' 'Hribersek, Matic' 'Orthaber, Andreas' 'Pilarski, Lukasz T.' _publ_section_title ; Synthesis and crystal structures of boryl ortho-silylaryl tri-fluoro-methane-sulfonates. ; _journal_coeditor_code DJ2074 _journal_issue 'Pt 2' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 143 _journal_page_last 147 _journal_paper_doi 10.1107/S2056989024000264 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac 'C16 H24 B F3 O5 S Si' _chemical_formula_moiety 'C16 H24 B F3 O5 S Si' _chemical_formula_sum 'C16 H24 B F3 O5 S Si' _chemical_formula_weight 424.31 _chemical_name_systematic ; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trimethylsilyl)phenyl trifluoromethanesulfonate ; _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.4316(7) _cell_length_b 25.1732(17) _cell_length_c 7.7756(5) _cell_measurement_reflns_used 3068 _cell_measurement_temperature 150 _cell_measurement_theta_max 26.566 _cell_measurement_theta_min 2.536 _cell_volume 2041.8(2) _computing_cell_refinement ; SAINT v8.34A (Bruker, 2013) ; _computing_data_collection ; APEX2 (Bruker, 2013) ; _computing_data_reduction ; SAINT v8.34A (Bruker, 2013) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/4 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 150.00 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0420 _diffrn_reflns_av_unetI/netI 0.0530 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 13726 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.749 _diffrn_reflns_theta_min 1.618 _exptl_absorpt_coefficient_mu 0.267 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.380 _exptl_crystal_description block _exptl_crystal_F_000 888 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.309 _refine_diff_density_min -0.249 _refine_ls_abs_structure_details ; Flack x determined using 1809 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.11(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 251 _refine_ls_number_reflns 5205 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0470 _refine_ls_R_factor_gt 0.0404 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.1163P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0876 _refine_ls_wR_factor_ref 0.0912 _reflns_number_gt 4654 _reflns_number_total 5205 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dj2074sup1.cif _cod_data_source_block 1_a _cod_depositor_comments 'Adding full bibliography for 2023007--2023009.cif.' _cod_database_code 2023007 _cod_database_fobs_code 2023007 _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 0.924 _shelx_estimated_absorpt_t_max 0.953 _shelx_hkl_file ; 0 0 1 -8.90 0.80 0 0 -1 -7.70 0.60 0 0 -2 5889.71 176.68 0 0 2 6018.00 178.98 0 0 -3 0.10 1.40 0 0 3 -2.20 1.40 0 0 4 1439.36 52.39 0 0 -4 1479.75 48.40 0 0 -5 8.60 2.90 0 0 5 13.20 4.80 0 0 -6 211.18 12.70 0 0 6 210.08 16.40 0 0 7 39.40 8.80 0 0 8 721.73 38.10 0 0 9 10.20 6.80 0 0 10 110.49 18.90 -1 0 0 -0.20 0.50 -1 0 1 1.70 1.20 -1 0 1 0.90 1.10 -1 0 -1 -0.30 0.50 1 0 -1 1.10 1.10 1 0 1 -1.00 1.10 -1 0 2 -1.00 1.50 -1 0 -2 -1.90 0.70 1 0 2 -0.90 1.70 1 0 -2 -0.70 1.40 -1 0 -3 3.20 1.50 -1 0 3 11.70 3.40 1 0 -3 6.60 2.60 1 0 3 1.80 2.50 -1 0 4 11.20 4.00 -1 0 -4 2.90 1.80 1 0 4 7.00 3.60 1 0 -4 6.90 2.70 -1 0 -5 1.50 1.90 -1 0 5 6.80 3.70 1 0 -5 3.70 2.90 1 0 5 0.30 2.70 -1 0 -6 -0.20 2.10 -1 0 6 3.10 3.90 1 0 6 1.50 3.70 1 0 -6 1.50 2.90 -1 0 7 9.80 5.60 1 0 -7 5.40 3.90 1 0 7 1.40 4.50 -1 0 8 3.20 6.10 1 0 8 -0.50 4.20 -1 0 9 1.70 6.20 1 0 9 4.90 6.70 -1 0 10 -1.20 7.90 1 0 10 -6.60 5.80 -2 0 -2 338.07 11.30 -2 0 2 339.07 14.50 -2 0 2 333.07 14.50 2 0 -2 317.47 14.50 2 0 2 333.17 14.50 -2 0 3 2038.60 68.99 -2 0 -3 2129.69 63.49 2 0 -3 2052.59 68.29 2 0 3 2161.38 69.49 -2 0 -4 566.34 19.60 -2 0 4 566.64 25.30 2 0 -4 563.84 24.10 2 0 4 553.14 25.40 -2 0 5 1339.87 52.19 -2 0 -5 1425.26 45.00 2 0 -5 1384.56 49.99 2 0 5 1387.26 52.99 -2 0 6 334.07 20.80 -2 0 -6 327.27 15.50 2 0 -6 281.07 17.60 2 0 6 362.46 22.10 -2 0 7 170.28 18.50 2 0 -7 200.78 17.40 2 0 7 157.48 18.40 -2 0 8 25.00 9.20 2 0 -8 31.40 7.80 2 0 8 14.80 7.30 -2 0 9 261.97 27.30 2 0 9 223.58 25.70 -2 0 10 158.98 22.20 2 0 10 164.28 23.20 -3 0 0 0.70 1.50 3 0 0 -2.10 1.20 -3 0 -1 2.70 1.50 -3 0 1 2.90 2.10 3 0 -1 1.70 2.00 -3 0 2 -1.90 2.00 -3 0 -2 1.60 1.30 -3 0 2 3.60 2.30 3 0 -2 3.30 2.80 -3 0 -3 -0.20 0.80 -3 0 3 1.90 2.60 3 0 3 3.40 3.10 3 0 -3 -2.40 2.20 -3 0 4 15.30 4.30 3 0 -4 5.30 3.40 3 0 4 21.00 5.10 -3 0 5 3.90 3.30 -3 0 -5 6.10 1.90 3 0 -5 -0.90 2.30 3 0 5 5.20 3.70 -3 0 6 14.90 5.40 3 0 6 6.70 5.30 3 0 -6 12.80 5.30 -3 0 7 0.70 5.50 3 0 7 2.60 5.20 3 0 -7 -0.30 3.80 -3 0 8 0.60 6.50 3 0 -8 6.40 5.20 3 0 8 5.90 6.20 -3 0 9 9.60 7.60 3 0 9 8.90 7.30 -3 0 10 3.00 8.10 3 0 10 -3.80 7.60 -4 0 0 552.14 21.20 4 0 0 540.45 21.40 -4 0 1 2988.40 93.49 -4 0 -1 3050.99 91.29 4 0 -1 2923.81 93.89 4 0 1 2918.31 91.59 -4 0 -2 3950.80 118.59 -4 0 2 4014.10 122.39 -4 0 2 3948.20 123.29 4 0 2 3875.71 121.69 4 0 -2 3923.91 123.79 -4 0 3 1021.60 38.00 -4 0 -3 987.80 32.50 -4 0 3 987.60 38.50 4 0 3 1108.19 39.00 4 0 -3 1020.00 39.40 -4 0 -4 137.89 6.30 -4 0 4 111.69 11.80 4 0 4 156.98 11.90 4 0 -4 159.48 14.80 -4 0 5 113.79 13.40 4 0 -5 119.79 13.00 4 0 5 127.89 14.50 -4 0 6 1340.37 55.69 4 0 -6 1422.76 55.39 4 0 6 1511.85 58.29 -4 0 7 186.38 19.60 4 0 7 169.18 19.50 4 0 -7 144.39 16.60 -4 0 8 469.35 29.70 4 0 -8 461.95 27.70 4 0 8 468.05 30.80 -4 0 9 58.39 13.80 4 0 9 54.19 14.00 4 0 -9 43.00 10.50 -4 0 10 102.29 18.20 4 0 10 84.39 17.80 -5 0 0 14.20 3.60 -5 0 1 4.20 2.60 -5 0 -1 1.50 1.80 5 0 -1 5.60 3.00 5 0 1 4.50 2.10 5 0 1 2.70 2.10 -5 0 2 1.60 2.70 -5 0 -2 -1.50 1.40 5 0 -2 1.80 2.90 -5 0 -3 4.00 1.80 -5 0 3 8.30 3.40 -5 0 3 2.50 3.30 5 0 3 10.10 3.70 5 0 -3 4.20 3.90 -5 0 4 10.50 3.90 -5 0 -4 5.80 1.70 5 0 -4 -4.50 2.20 5 0 4 12.50 4.70 -5 0 5 5.00 3.80 5 0 5 13.30 5.70 5 0 -5 0.40 3.20 -5 0 6 4.20 4.30 5 0 -6 0.20 3.80 5 0 6 1.50 4.50 -5 0 7 3.90 4.90 5 0 7 1.80 5.30 5 0 -7 -5.70 3.80 -5 0 8 -1.50 4.50 5 0 -8 10.30 6.60 5 0 8 14.80 8.50 -5 0 9 5.80 7.30 5 0 -9 -0.80 5.40 5 0 9 -2.10 7.40 -6 0 0 845.12 33.30 6 0 0 919.71 34.40 -6 0 -1 1408.76 47.60 -6 0 1 1423.46 49.99 6 0 1 1325.97 47.20 6 0 -1 1350.96 50.19 6 0 1 1408.36 48.00 -6 0 2 44.50 7.40 -6 0 -2 57.49 6.30 6 0 -2 53.69 8.50 6 0 2 50.39 6.00 6 0 2 68.09 8.00 -6 0 3 678.13 30.30 -6 0 -3 634.64 23.70 -6 0 3 612.94 27.70 6 0 3 653.53 28.50 6 0 -3 674.83 31.00 -6 0 4 1530.75 57.59 6 0 4 1528.05 58.09 6 0 -4 1646.34 60.49 -6 0 5 469.25 25.70 6 0 -5 480.15 27.00 6 0 5 484.85 26.80 -6 0 6 174.48 17.90 6 0 6 164.58 19.00 6 0 -6 187.28 19.30 -6 0 7 166.78 19.20 6 0 -7 216.88 21.60 6 0 7 211.78 23.30 -6 0 8 70.19 13.60 6 0 -8 66.99 13.50 6 0 8 92.19 16.30 -6 0 9 82.89 15.70 6 0 9 79.79 16.50 6 0 -9 105.99 17.40 -7 0 1 1.70 2.90 -7 0 -1 3.00 2.60 7 0 -1 2.40 3.10 7 0 1 1.00 2.60 -7 0 -2 4.60 2.70 -7 0 2 -1.40 2.70 7 0 2 7.00 3.20 7 0 -2 3.20 3.80 7 0 2 11.40 3.90 -7 0 -3 3.50 2.30 -7 0 3 3.50 4.30 7 0 3 3.60 3.40 7 0 3 2.60 2.50 7 0 -3 4.70 5.00 -7 0 4 3.50 3.80 7 0 4 9.00 5.00 7 0 -4 0.00 3.90 -7 0 5 12.40 5.40 7 0 -5 8.50 6.00 7 0 5 3.70 5.20 -7 0 6 -3.40 3.40 7 0 -6 -0.70 4.80 7 0 6 0.80 5.70 -7 0 7 1.00 4.60 7 0 7 2.50 6.70 7 0 -7 -0.60 4.50 -7 0 8 -0.70 6.10 7 0 8 -6.10 7.60 7 0 -8 3.30 5.60 -7 0 9 7.70 7.10 7 0 -9 -2.20 6.10 7 0 9 -9.60 7.10 -8 0 0 1018.40 41.10 8 0 0 1096.39 42.50 -8 0 -1 804.82 33.50 -8 0 1 846.42 36.20 8 0 1 859.51 34.70 8 0 -1 904.51 37.50 8 0 1 822.42 33.70 -8 0 -2 124.79 9.70 -8 0 2 129.29 14.30 8 0 -2 172.48 17.30 8 0 2 117.39 12.40 8 0 2 122.99 11.50 -8 0 3 246.98 18.40 8 0 -3 293.27 20.30 8 0 3 287.67 17.90 8 0 -4 387.06 25.10 8 0 4 419.36 24.30 -8 0 5 722.33 35.70 8 0 -5 740.83 38.30 8 0 5 757.52 37.40 -8 0 6 27.70 8.40 8 0 6 16.90 9.20 8 0 -6 17.70 8.70 -8 0 7 140.39 18.30 8 0 -7 119.09 17.70 8 0 7 134.49 19.50 -8 0 8 12.00 8.00 8 0 8 -0.90 7.90 8 0 -8 2.90 6.20 -9 0 0 4.30 3.70 9 0 0 0.80 2.90 9 0 0 0.30 3.00 -9 0 1 -1.70 4.10 -9 0 -1 1.60 3.30 9 0 1 2.70 3.30 9 0 1 2.00 3.30 9 0 -1 2.30 4.40 -9 0 2 16.00 6.10 -9 0 -2 15.30 4.70 9 0 2 23.50 6.10 9 0 -2 20.30 6.90 9 0 3 0.60 4.10 9 0 -3 -6.50 4.20 9 0 4 9.40 5.50 9 0 -4 4.50 5.80 9 0 -5 4.90 5.60 9 0 5 2.60 6.40 9 0 -6 12.80 7.80 9 0 6 3.10 6.00 -9 0 7 0.10 5.10 9 0 7 11.90 8.10 9 0 -7 3.90 7.30 -9 0 8 11.00 8.70 9 0 -8 -8.30 6.40 9 0 8 3.00 9.20 -10 0 0 323.17 19.90 10 0 0 305.07 20.30 10 0 0 313.57 19.10 -10 0 -1 198.98 14.90 -10 0 1 236.98 17.60 10 0 1 179.18 17.30 10 0 1 185.78 17.30 10 0 -1 189.28 19.70 -10 0 2 57.39 10.90 10 0 2 73.59 11.50 10 0 -2 53.69 10.80 10 0 -3 275.97 25.30 10 0 3 277.57 19.90 10 0 4 52.79 11.20 10 0 -4 32.30 9.90 10 0 -5 59.09 13.60 10 0 5 58.79 12.10 10 0 6 430.66 30.00 10 0 -6 387.66 29.30 10 0 7 43.10 13.70 10 0 -7 51.19 13.60 -11 0 0 0.10 4.60 11 0 0 3.50 5.10 11 0 0 0.40 4.20 -11 0 1 5.00 4.90 -11 0 -1 11.70 5.80 11 0 1 2.90 5.00 11 0 -1 10.20 5.90 11 0 1 4.00 4.60 11 0 2 1.00 4.30 11 0 -2 1.40 4.80 11 0 -3 2.20 6.60 11 0 3 8.10 6.20 11 0 -4 1.20 5.60 11 0 4 1.30 6.50 11 0 5 3.40 6.90 11 0 -5 7.40 7.70 11 0 6 2.10 9.60 11 0 -6 -0.90 6.30 12 0 0 30.30 9.30 12 0 0 28.70 8.40 12 0 -1 115.49 16.60 12 0 1 100.49 14.60 12 0 -1 109.09 14.50 12 0 -2 86.99 15.00 12 0 2 98.99 14.90 12 0 -3 113.69 17.80 12 0 3 150.28 18.90 12 0 -4 138.59 19.90 12 0 4 119.19 17.70 12 0 -5 102.69 18.10 13 0 0 11.90 7.00 13 0 1 5.10 6.80 13 0 -1 2.30 7.10 13 0 -1 4.30 6.00 13 0 2 0.80 6.70 13 0 -2 5.90 8.00 13 0 3 6.90 7.70 13 0 -3 0.80 6.30 13 0 -4 9.10 8.70 14 0 0 19.60 9.40 14 0 -1 21.70 10.30 14 0 -1 35.20 10.10 14 0 1 10.40 8.60 0 -1 10 14.00 8.40 0 -1 9 -4.80 6.00 0 -1 8 10.70 6.70 0 -1 7 1317.57 54.99 0 1 -7 1281.67 47.00 0 1 -6 1.30 2.50 0 -1 6 2.30 3.80 0 1 -5 521.35 21.30 0 -1 5 502.65 25.50 0 -1 4 6.50 3.40 0 1 -4 5.30 2.40 0 1 -3 54.39 5.00 0 -1 3 32.20 5.40 0 -1 2 5.30 2.40 0 1 -2 0.00 1.30 0 -1 1 1573.94 48.50 0 1 -1 1559.44 46.90 0 -1 1 1547.65 46.80 0 1 0 -1.40 0.10 0 -1 0 -1.40 0.10 0 1 1 1520.55 46.80 0 -1 -1 1522.95 46.20 0 -1 -2 -1.60 1.30 0 1 2 -0.80 1.60 0 -1 -3 50.49 5.10 0 1 3 44.30 6.10 0 1 4 3.80 3.00 0 -1 -4 1.00 1.80 0 1 5 503.75 24.90 0 -1 -5 502.25 21.40 0 1 6 3.90 4.00 0 -1 -6 0.10 2.50 0 -1 -7 1241.88 46.30 0 1 7 1278.17 53.09 0 1 8 1.80 5.70 0 1 9 18.80 8.30 0 1 10 -5.70 6.20 -1 -1 10 68.39 16.10 1 -1 10 52.39 14.10 -1 -1 9 135.29 19.20 1 -1 9 119.79 19.10 -1 -1 8 -3.00 4.10 1 -1 8 1.70 5.90 -1 -1 7 166.78 18.40 1 1 -7 140.59 13.60 1 -1 7 120.29 15.80 -1 -1 6 29.30 7.40 -1 1 -6 44.20 5.80 1 1 -6 44.70 7.30 1 -1 6 41.00 8.90 -1 1 -5 405.36 16.20 -1 -1 5 345.77 20.70 1 1 -5 388.76 18.40 1 -1 5 375.76 21.30 -1 -1 4 465.15 22.80 -1 1 -4 519.35 18.40 1 -1 4 454.95 22.90 1 1 -4 513.55 20.80 -1 1 -3 1277.97 40.00 -1 -1 3 1281.77 44.80 1 -1 3 1311.47 45.20 1 1 -3 1226.28 42.50 -1 -1 2 46.20 5.40 -1 -1 2 53.59 4.90 -1 1 -2 46.60 2.60 1 -1 2 40.90 5.10 1 1 -2 42.30 4.50 -1 -1 1 1670.33 53.39 -1 -1 1 1772.92 53.39 1 1 -1 1770.62 53.49 1 -1 1 1721.83 53.49 -1 -1 0 127.69 5.50 1 -1 0 129.99 5.40 -1 -1 -1 1746.83 50.79 -1 1 1 1654.63 51.99 1 -1 -1 1694.13 52.29 1 1 1 1663.53 51.79 -1 1 2 38.80 4.50 -1 -1 -2 40.90 3.00 1 -1 -2 44.20 4.50 1 1 2 41.10 5.00 -1 1 3 1208.88 42.80 -1 -1 -3 1235.58 39.40 1 -1 -3 1187.78 41.40 1 1 3 1289.47 43.50 -1 1 4 439.46 21.80 -1 -1 -4 507.35 18.60 1 1 4 466.65 22.30 1 -1 -4 498.45 20.70 -1 -1 -5 395.96 16.60 -1 1 5 381.06 20.70 1 -1 -5 366.26 18.30 1 1 5 377.66 20.90 -1 -1 -6 44.70 6.20 -1 1 6 52.29 9.80 1 1 6 47.90 9.60 1 -1 -6 43.40 7.40 -1 1 7 134.89 16.30 1 -1 -7 168.38 14.90 1 1 7 167.38 18.40 -1 1 8 1.30 5.10 1 1 8 4.20 6.00 -1 1 9 173.48 22.00 1 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317.17 21.20 7 9 3 306.97 17.70 -7 -9 -4 551.54 25.70 7 -9 -4 586.64 31.00 7 -9 -5 261.77 24.60 7 -9 -6 56.89 12.00 7 -9 -7 46.70 11.90 -7 9 8 220.48 24.40 7 -9 -8 226.28 25.50 -8 -9 8 55.69 13.70 8 9 -8 45.70 13.00 8 -9 8 92.79 20.30 -8 -9 7 26.70 9.10 -8 -9 7 29.90 9.50 8 9 -7 28.80 9.80 8 -9 7 25.40 11.20 -8 -9 6 51.69 10.80 -8 -9 6 47.50 10.90 8 9 -6 57.49 12.50 8 -9 6 65.79 14.60 -8 -9 5 25.00 8.50 -8 -9 5 11.50 6.10 8 -9 5 40.50 11.10 8 9 -5 17.40 8.60 -8 -9 4 97.29 12.70 -8 -9 4 133.09 16.20 8 9 -4 100.79 15.10 8 -9 4 139.29 18.10 -8 -9 3 6.10 4.90 8 -9 3 9.60 5.60 8 9 -3 -1.00 4.40 -8 -9 2 148.49 15.90 8 -9 2 136.19 15.10 -8 -9 1 130.09 14.60 8 -9 1 138.39 14.80 8 -9 1 145.89 11.20 -8 -9 0 68.59 10.20 8 -9 0 85.39 11.00 8 -9 0 95.29 11.90 -8 -9 -1 121.29 13.00 8 9 1 118.29 8.80 8 -9 -1 147.29 15.00 -8 -9 -2 123.19 13.30 8 -9 -2 142.39 15.60 -8 -9 -3 7.20 4.30 8 -9 -3 3.40 5.40 -8 -9 -4 132.19 13.20 8 -9 -4 106.09 15.40 8 -9 -5 19.20 8.60 8 -9 -6 75.69 14.30 8 -9 -7 31.60 11.00 8 -9 -8 64.29 15.10 -9 -9 7 40.20 10.60 9 9 -7 31.30 11.00 9 -9 7 32.00 12.60 -9 -9 6 83.89 14.60 -9 -9 6 76.99 13.40 9 9 -6 50.39 12.40 9 -9 6 83.89 16.70 -9 -9 5 174.58 18.20 -9 -9 5 175.68 20.30 9 -9 5 152.08 21.00 9 9 -5 179.48 21.40 -9 -9 4 48.70 10.70 9 -9 4 78.69 14.50 9 9 -4 76.59 13.80 -9 -9 3 151.38 17.50 9 9 -3 113.19 16.20 9 -9 3 154.88 17.90 -9 -9 2 376.06 23.80 9 -9 2 385.16 23.60 9 9 -2 386.16 24.80 -9 -9 1 136.79 15.50 9 -9 1 141.29 15.70 9 -9 1 144.39 13.90 -9 -9 0 11.00 5.40 9 -9 0 6.70 4.50 9 -9 0 7.80 4.80 9 9 0 15.60 4.70 -9 -9 -1 132.89 14.90 9 -9 -1 151.18 16.10 -9 -9 -2 395.26 22.10 9 -9 -2 364.66 23.50 -9 -9 -3 140.59 14.30 9 -9 -3 117.99 16.10 9 -9 -4 63.19 12.50 9 -9 -5 148.59 20.00 9 -9 -6 65.29 14.10 9 -9 -7 18.90 10.30 -10 -9 6 14.10 8.00 10 9 -6 6.00 7.40 10 -9 6 8.10 8.80 -10 -9 5 15.60 8.30 10 9 -5 27.70 10.10 10 -9 5 12.10 9.10 -10 -9 4 17.30 7.90 10 9 -4 13.40 7.60 10 -9 4 14.20 8.70 -10 -9 3 6.00 6.10 10 9 -3 3.90 5.60 10 -9 3 4.60 6.80 -10 -9 2 16.70 8.00 10 9 -2 25.80 8.70 10 -9 2 18.90 7.50 -10 -9 1 -0.50 3.80 10 -9 1 6.30 5.70 10 9 -1 2.20 5.20 -10 -9 0 56.69 10.90 10 -9 0 42.10 9.40 10 -9 0 28.90 7.90 -10 -9 -1 2.00 4.50 10 -9 -1 10.60 5.30 10 -9 -1 -0.10 4.80 -10 -9 -2 22.40 7.00 10 -9 -2 9.50 6.20 -10 -9 -3 9.80 6.20 10 -9 -3 2.40 6.20 10 -9 -4 25.70 9.30 10 -9 -5 18.50 9.30 10 -9 -6 32.10 11.00 -11 -9 5 6.30 8.80 11 9 -5 -3.50 7.10 11 -9 5 8.80 8.60 -11 -9 4 81.39 14.80 11 9 -4 85.19 16.30 11 -9 4 69.39 15.30 -11 -9 3 309.17 24.20 11 -9 3 313.17 24.50 11 9 -3 322.37 29.90 -11 -9 2 31.10 9.70 11 9 -2 25.10 9.40 11 -9 2 27.30 8.70 -11 -9 1 140.49 17.80 11 9 -1 145.59 18.30 11 -9 1 134.69 16.90 -11 -9 0 4.30 5.50 11 9 0 7.00 6.30 11 -9 0 5.70 5.30 11 -9 0 5.20 5.60 -11 -9 -1 144.19 17.30 11 -9 -1 172.88 18.60 11 -9 -1 135.29 17.00 -11 -9 -2 27.10 8.00 11 -9 -2 19.20 7.70 11 -9 -3 263.67 25.60 11 -9 -4 58.79 13.30 11 -9 -5 -0.40 7.00 -12 -9 4 22.20 10.10 12 9 -4 40.10 12.50 12 -9 4 22.20 12.00 -12 -9 3 18.80 9.30 12 9 -3 10.10 8.40 12 -9 3 5.60 8.00 -12 -9 2 5.60 6.90 12 -9 2 -0.40 6.40 12 9 -2 6.60 7.20 -12 -9 1 42.00 10.70 12 9 -1 56.59 12.90 12 -9 1 82.69 14.90 -12 -9 0 8.60 6.60 12 9 0 2.90 6.60 12 -9 0 11.60 6.70 -12 -9 -1 47.80 11.20 12 9 1 67.19 13.00 12 -9 -1 62.69 11.90 12 -9 -1 51.69 11.70 12 -9 -2 -7.00 5.40 12 -9 -3 18.80 10.10 12 -9 -4 20.30 9.80 13 -9 3 28.40 11.60 13 9 -3 40.70 11.90 -13 -9 2 27.60 10.20 13 -9 2 34.30 11.50 13 9 -2 31.60 11.00 -13 -9 1 114.29 17.20 13 9 -1 76.09 15.00 13 -9 1 87.99 16.60 -13 -9 0 131.99 18.60 13 9 0 144.79 19.70 13 -9 0 115.79 17.60 -13 -9 -1 121.09 17.00 13 9 1 92.09 18.20 13 -9 -1 78.89 14.90 13 -9 -2 19.70 9.70 13 -9 -2 31.40 10.60 13 -9 -3 36.40 12.10 0 -10 10 54.19 14.60 0 -10 9 -6.50 5.30 0 -10 8 99.79 16.90 0 -10 7 2.70 5.00 0 -10 6 276.17 20.60 0 10 -5 7.60 3.10 0 -10 5 4.10 4.50 0 -10 5 5.60 2.80 0 -10 4 1116.49 38.30 0 -10 4 1094.69 44.20 0 -10 3 0.40 2.70 0 -10 3 0.10 1.60 0 -10 2 816.12 29.00 0 -10 2 832.62 31.40 0 -10 1 1.50 1.80 0 -10 1 1.30 1.70 0 -10 0 179.28 9.60 0 -10 0 160.78 7.70 0 -10 -1 4.20 2.40 0 -10 -2 860.21 32.30 0 -10 -3 -0.60 2.10 0 10 3 -2.70 1.20 0 -10 -4 1025.30 40.80 0 10 4 1143.89 39.30 0 -10 -5 2.70 3.00 0 10 5 3.40 3.10 0 10 6 250.77 16.30 0 -10 -6 267.27 17.30 0 10 7 6.80 5.20 0 -10 -7 -7.60 2.80 0 -10 -8 109.29 13.80 0 10 8 86.79 13.70 0 10 9 7.50 7.40 -1 -10 10 22.90 11.30 1 -10 10 9.90 9.80 -1 -10 9 13.20 8.40 1 -10 9 -3.20 7.00 -1 -10 8 170.58 21.40 1 -10 8 159.28 22.00 -1 -10 7 270.17 25.50 1 -10 7 248.58 24.80 -1 -10 6 103.59 10.50 -1 -10 6 135.39 16.50 1 -10 6 123.49 15.90 1 10 -6 99.79 10.90 -1 -10 5 17.80 4.40 -1 -10 5 13.20 5.60 -1 10 -5 15.20 3.30 1 10 -5 16.30 4.60 1 -10 5 10.80 5.80 1 -10 5 19.70 3.60 -1 -10 4 259.17 13.60 -1 -10 4 253.27 16.50 1 -10 4 298.87 18.20 1 -10 4 261.67 11.80 -1 -10 3 2088.19 68.69 -1 -10 3 1941.41 64.69 1 -10 3 2011.70 62.79 1 -10 3 1953.10 68.89 -1 -10 2 4.00 2.10 -1 -10 2 6.80 2.90 1 -10 2 3.80 2.60 1 -10 2 4.60 2.10 -1 -10 1 1081.59 36.30 -1 -10 1 1080.59 37.20 1 -10 1 1043.20 36.10 1 -10 1 1096.89 37.30 -1 -10 0 289.77 10.80 -1 -10 0 276.97 13.40 1 -10 0 275.67 11.70 1 -10 0 270.87 12.90 -1 -10 -1 1107.09 38.10 -1 -10 -1 1054.89 32.70 1 -10 -1 1088.39 38.00 -1 -10 -2 3.40 2.40 1 10 2 6.60 1.50 1 -10 -2 13.00 3.60 -1 -10 -3 1987.50 66.89 -1 10 3 2066.89 65.09 1 -10 -3 2026.10 67.99 1 10 3 1961.30 63.29 -1 10 4 274.47 14.10 -1 -10 -4 248.68 14.50 1 -10 -4 245.18 15.10 1 10 4 245.48 13.00 -1 10 5 20.60 5.30 -1 -10 -5 19.00 5.40 1 10 5 21.30 5.20 1 -10 -5 26.00 6.50 -1 -10 -6 111.89 12.10 -1 10 6 141.09 14.50 1 -10 -6 110.69 13.10 1 10 6 112.09 12.20 -1 -10 -7 228.58 16.00 -1 10 7 225.98 16.90 1 10 7 238.98 17.30 1 -10 -7 216.58 16.90 -1 10 8 175.38 19.10 1 10 8 143.19 17.30 1 -10 -8 162.88 17.60 -1 10 9 9.00 7.00 1 10 9 -5.90 5.70 -1 10 10 1.00 7.30 -2 -10 9 103.89 17.90 2 -10 9 117.39 19.80 -2 -10 8 142.69 19.70 2 -10 8 129.19 20.20 -2 -10 7 167.38 20.00 2 -10 7 132.79 18.40 -2 -10 6 6.50 3.80 -2 -10 6 4.00 5.00 2 10 -6 -3.20 2.70 2 -10 6 4.70 5.30 -2 -10 5 372.36 21.70 -2 -10 5 295.07 16.70 2 -10 5 306.07 21.20 2 10 -5 298.47 17.20 -2 -10 4 15.90 5.40 -2 -10 4 19.50 4.50 2 -10 4 20.50 2.90 2 -10 4 13.00 5.20 -2 -10 3 132.19 10.50 -2 -10 3 147.39 9.80 2 -10 3 169.08 12.30 2 -10 3 141.59 7.10 -2 -10 2 1107.29 38.60 -2 -10 2 1107.89 38.80 2 -10 2 1062.29 35.50 2 -10 2 1049.20 39.70 -2 -10 1 706.43 24.90 -2 -10 1 714.63 27.10 2 -10 1 700.13 26.60 2 -10 1 687.73 25.20 -2 -10 0 243.88 12.70 -2 -10 0 254.97 9.00 2 -10 0 260.97 11.90 2 -10 0 248.98 12.30 -2 -10 -1 691.43 26.80 2 -10 -1 693.23 27.00 -2 -10 -2 1044.20 38.00 2 -10 -2 1085.29 39.10 2 10 2 1047.30 32.60 -2 10 3 139.19 9.10 -2 -10 -3 146.39 9.90 2 10 3 132.29 7.50 2 -10 -3 151.48 10.90 -2 -10 -4 25.60 5.30 -2 10 4 13.30 4.10 2 -10 -4 23.00 5.70 2 10 4 18.70 4.10 -2 10 5 316.67 17.80 -2 -10 -5 317.57 17.20 2 -10 -5 312.37 19.00 2 10 5 334.47 17.20 -2 -10 -6 -0.20 3.00 -2 10 6 5.50 4.10 2 10 6 0.90 3.60 2 -10 -6 3.40 4.70 -2 -10 -7 132.19 13.80 -2 10 7 143.59 15.80 2 10 7 132.39 14.90 2 -10 -7 143.19 16.10 -2 10 8 162.28 18.80 2 -10 -8 174.38 19.00 2 10 8 141.79 17.00 -2 10 9 126.09 17.50 2 -10 -9 127.59 17.30 -3 -10 9 35.00 11.00 3 -10 9 28.10 11.10 -3 -10 8 21.60 9.70 3 -10 8 18.50 9.30 -3 -10 7 67.79 12.50 -3 -10 7 73.99 10.70 3 10 -7 56.69 10.00 3 -10 7 65.09 14.20 -3 -10 6 3.50 3.90 -3 -10 6 -0.70 3.60 3 -10 6 10.30 6.30 3 10 -6 5.30 4.50 -3 -10 5 49.99 9.50 -3 -10 5 46.20 7.70 3 -10 5 57.99 10.60 3 10 -5 55.09 8.70 -3 -10 4 5.10 3.60 -3 -10 4 7.00 3.70 3 -10 4 3.50 3.90 -3 -10 3 287.67 15.60 -3 -10 3 286.57 15.60 3 -10 3 296.27 17.50 3 -10 3 280.37 10.90 -3 -10 2 1166.28 40.40 -3 -10 2 1159.88 41.80 3 -10 2 1146.09 42.80 3 -10 2 1138.59 37.60 -3 -10 1 1081.59 39.40 -3 -10 1 1081.59 36.20 3 -10 1 1103.59 37.20 3 -10 1 1115.09 39.20 -3 -10 0 25.30 4.70 3 -10 0 27.40 4.60 3 -10 0 25.20 4.30 -3 -10 -1 1063.99 38.80 3 -10 -1 1099.99 39.10 -3 -10 -2 1114.19 40.70 3 10 2 1156.38 35.20 3 -10 -2 1125.39 41.90 -3 -10 -3 297.57 15.60 3 10 3 310.47 13.10 3 -10 -3 291.87 17.00 -3 -10 -4 3.50 2.80 -3 10 4 9.00 3.80 3 10 4 5.30 2.70 3 -10 -4 7.00 4.10 -3 -10 -5 49.00 7.40 -3 10 5 49.20 8.00 3 -10 -5 63.19 10.00 3 10 5 62.89 8.50 -3 10 6 0.70 3.50 -3 -10 -6 11.90 4.70 3 -10 -6 1.50 4.50 3 10 6 1.30 3.30 -3 10 7 60.19 11.10 3 -10 -7 58.49 10.80 3 10 7 57.09 10.00 -3 10 8 18.10 7.40 3 -10 -8 34.30 9.30 -3 10 9 57.29 13.30 3 -10 -9 34.60 10.30 -4 -10 9 45.70 12.40 4 -10 9 39.30 13.50 -4 -10 8 38.30 11.80 4 -10 8 49.60 13.70 -4 -10 7 159.98 19.50 -4 -10 7 159.78 16.70 4 10 -7 189.28 19.30 4 -10 7 184.98 22.30 -4 -10 6 20.80 7.60 -4 -10 6 27.20 6.90 4 -10 6 37.50 10.00 4 10 -6 47.10 9.60 -4 -10 5 60.59 10.70 -4 -10 5 64.29 9.90 4 10 -5 76.39 11.40 4 -10 5 59.89 11.30 -4 -10 4 212.48 14.50 -4 -10 4 192.78 14.30 4 -10 4 220.68 16.70 -4 -10 3 174.58 12.50 -4 -10 3 190.78 12.50 4 -10 3 221.38 15.00 4 -10 3 190.48 7.90 -4 -10 2 310.37 17.50 -4 -10 2 376.16 16.60 4 -10 2 348.77 14.30 4 -10 2 400.66 19.30 -4 -10 1 785.02 27.20 -4 -10 1 783.62 31.10 4 -10 1 804.22 28.60 4 -10 1 738.83 30.30 -4 -10 0 188.38 12.40 4 -10 0 211.58 11.80 4 -10 0 222.98 12.00 -4 -10 -1 733.83 29.40 4 -10 -1 781.92 30.00 4 10 1 727.73 23.60 -4 -10 -2 327.77 16.60 4 -10 -2 332.67 18.10 4 10 2 340.47 12.80 -4 -10 -3 189.58 12.00 4 10 3 191.18 10.00 4 -10 -3 191.68 13.70 -4 -10 -4 207.08 12.90 4 10 4 204.78 11.90 4 -10 -4 185.48 14.60 -4 -10 -5 54.49 8.10 -4 10 5 51.89 8.50 4 10 5 51.79 7.70 4 -10 -5 39.40 8.50 -4 10 6 41.20 8.90 -4 -10 -6 43.00 7.20 4 10 6 40.90 8.00 4 -10 -6 46.20 10.00 -4 10 7 158.18 17.70 4 -10 -7 186.58 19.70 -4 10 8 47.60 10.70 4 -10 -8 39.00 10.40 -4 10 9 38.50 11.20 4 -10 -9 26.20 9.70 -5 -10 9 -3.50 6.10 5 -10 9 26.30 11.10 -5 -10 8 22.00 8.30 5 -10 8 55.59 13.90 5 10 -8 18.80 8.60 -5 -10 7 27.00 9.10 -5 -10 7 21.20 6.90 5 10 -7 15.40 6.70 5 -10 7 23.10 10.60 -5 -10 6 70.79 12.20 -5 -10 6 79.59 11.80 5 -10 6 81.49 14.80 5 10 -6 63.89 11.50 -5 -10 5 89.89 12.00 -5 -10 5 113.59 13.50 5 -10 5 100.49 14.70 5 10 -5 99.19 13.40 -5 -10 4 38.70 7.60 -5 -10 4 42.00 7.80 5 10 -4 38.60 8.50 5 -10 4 40.00 9.10 -5 -10 3 182.88 12.20 -5 -10 3 192.58 13.80 5 -10 3 156.68 15.90 -5 -10 2 45.00 6.10 -5 -10 2 34.90 6.50 5 -10 2 27.00 6.20 5 -10 2 38.90 4.70 -5 -10 1 384.06 19.50 -5 -10 1 354.26 15.20 5 -10 1 365.86 18.50 5 -10 1 368.66 16.50 -5 -10 0 141.89 10.70 5 -10 0 149.19 10.30 5 -10 0 148.99 10.20 -5 -10 -1 408.16 19.50 5 -10 -1 370.06 19.30 5 10 1 379.36 14.20 -5 -10 -2 36.00 6.60 5 -10 -2 41.50 7.60 5 10 2 36.20 4.40 -5 -10 -3 174.88 11.60 5 10 3 161.28 9.60 5 -10 -3 152.98 14.90 -5 -10 -4 34.60 6.20 5 10 4 41.80 6.40 5 -10 -4 31.40 7.70 -5 10 5 142.19 15.10 -5 -10 -5 115.89 11.70 5 -10 -5 112.89 14.20 -5 10 6 81.39 12.10 5 -10 -6 117.79 15.90 -5 10 7 21.60 7.60 5 -10 -7 8.80 6.80 -5 10 8 24.20 9.50 5 -10 -8 8.80 7.10 -5 10 9 -4.60 5.40 5 -10 -9 2.70 5.90 -6 -10 9 1.70 7.90 6 -10 9 -7.50 7.80 -6 -10 8 158.58 20.90 6 10 -8 171.58 21.20 6 -10 8 195.48 25.90 -6 -10 7 29.40 9.70 -6 -10 7 38.50 9.30 6 10 -7 37.40 9.80 6 -10 7 22.60 9.70 -6 -10 6 137.19 16.80 -6 -10 6 112.79 15.30 6 10 -6 145.89 17.80 6 -10 6 146.89 19.60 -6 -10 5 7.70 5.30 -6 -10 5 5.30 4.60 6 -10 5 6.10 5.90 6 10 -5 4.30 5.30 -6 -10 4 535.25 25.50 -6 -10 4 484.65 26.30 6 -10 4 463.45 27.50 6 10 -4 500.35 27.70 -6 -10 3 209.08 13.50 -6 -10 3 205.18 15.40 6 -10 3 192.28 18.20 -6 -10 2 49.30 8.20 -6 -10 2 49.99 6.70 6 -10 2 52.99 5.90 6 -10 2 45.20 8.10 -6 -10 1 26.80 6.00 6 -10 1 10.00 4.10 6 -10 1 19.40 4.40 -6 -10 0 580.34 26.70 6 -10 0 604.74 25.70 6 -10 0 570.44 25.70 -6 -10 -1 20.10 5.40 6 10 1 18.50 3.20 6 -10 -1 22.30 5.60 -6 -10 -2 45.30 7.20 6 10 2 57.39 6.00 6 -10 -2 35.30 7.60 -6 -10 -3 161.08 11.60 6 10 3 161.28 10.50 6 -10 -3 162.48 16.10 -6 -10 -4 512.55 23.30 6 -10 -4 437.66 26.30 -6 -10 -5 9.70 4.30 6 -10 -5 -3.10 4.50 6 -10 -6 147.79 18.40 -6 10 7 25.20 8.10 6 -10 -7 32.60 9.70 -6 10 8 205.98 22.00 6 -10 -8 189.48 22.80 -6 10 9 1.00 6.60 6 -10 -9 -0.20 7.30 -7 -10 8 23.30 8.90 7 -10 8 9.90 9.90 7 10 -8 10.80 9.00 -7 -10 7 56.89 12.00 -7 -10 7 29.70 9.20 7 10 -7 29.90 9.40 7 -10 7 15.30 10.90 -7 -10 6 77.89 13.20 -7 -10 6 39.20 10.10 7 10 -6 66.79 13.10 7 -10 6 45.00 12.40 -7 -10 5 39.50 9.30 -7 -10 5 37.40 8.40 7 -10 5 48.50 11.40 7 10 -5 54.29 11.20 -7 -10 4 55.89 9.30 -7 -10 4 46.60 9.40 7 -10 4 50.19 10.50 7 10 -4 70.79 12.20 -7 -10 3 704.03 34.00 -7 -10 3 743.63 31.00 7 -10 3 710.53 34.50 -7 -10 2 206.98 15.50 7 -10 2 205.98 11.60 7 -10 2 199.98 15.60 -7 -10 1 47.70 8.70 7 -10 1 54.29 8.60 7 -10 1 56.89 7.60 -7 -10 0 152.98 14.80 7 -10 0 143.29 13.90 7 -10 0 153.08 13.60 -7 -10 -1 38.00 7.30 7 -10 -1 44.40 7.80 7 10 1 55.09 5.90 -7 -10 -2 186.28 13.50 7 -10 -2 216.08 16.00 -7 -10 -3 747.83 32.40 7 -10 -3 771.42 36.30 -7 -10 -4 55.49 8.50 7 -10 -4 49.90 10.40 7 -10 -5 54.49 11.30 7 -10 -6 63.79 12.70 7 -10 -7 51.49 12.30 7 -10 -8 11.70 9.00 -8 -10 8 4.40 7.80 8 10 -8 -2.90 6.40 8 -10 8 -0.60 8.40 -8 -10 7 29.40 9.60 -8 -10 7 42.10 11.20 8 -10 7 38.20 13.50 8 10 -7 45.90 12.70 -8 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176.98 13.40 -6 -12 0 6.10 4.10 6 -12 0 11.30 4.10 6 -12 0 16.70 4.90 -6 -12 -1 212.28 14.70 6 -12 -1 205.38 14.30 -6 -12 -2 536.25 25.40 6 -12 -2 525.45 26.50 -6 -12 -3 363.16 19.90 6 -12 -3 351.86 21.80 -6 -12 -4 190.78 13.80 6 -12 -4 185.28 18.70 -6 -12 -5 60.39 8.80 6 -12 -5 59.99 11.60 6 -12 -6 178.48 20.10 6 -12 -7 3.80 6.10 6 -12 -8 52.19 13.30 -7 -12 8 115.39 18.40 7 12 -8 105.09 17.40 7 -12 8 122.89 21.60 -7 -12 7 91.79 14.70 -7 -12 7 132.09 17.30 7 -12 7 69.19 15.90 7 12 -7 97.89 16.00 -7 -12 6 108.99 15.30 -7 -12 6 66.69 11.80 7 -12 6 100.79 17.50 7 12 -6 86.49 14.70 -7 -12 5 5.90 4.90 -7 -12 5 30.50 8.40 7 12 -5 1.90 5.40 7 -12 5 15.60 8.10 -7 -12 4 4.90 4.70 -7 -12 4 3.20 4.00 7 12 -4 8.70 5.60 7 -12 4 10.40 6.70 -7 -12 3 134.29 12.80 -7 -12 3 152.38 16.50 7 -12 3 110.89 14.70 -7 -12 2 256.27 17.50 7 -12 2 189.08 18.30 -7 -12 1 382.26 22.10 7 -12 1 375.76 18.90 7 -12 1 387.36 21.80 -7 -12 0 0.60 3.30 7 -12 0 0.80 3.40 7 -12 0 0.00 3.10 -7 -12 -1 339.47 20.40 7 -12 -1 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80.79 15.40 -8 -13 4 151.08 17.70 -8 -13 4 123.29 13.40 8 -13 4 130.69 17.90 8 13 -4 158.78 19.00 -8 -13 3 97.99 13.80 8 -13 3 111.79 15.60 -8 -13 2 115.39 14.60 8 -13 2 86.79 13.00 -8 -13 1 108.09 13.90 8 -13 1 86.49 10.40 8 -13 1 93.59 12.70 -8 -13 0 87.59 12.30 8 -13 0 93.39 11.60 8 -13 0 98.39 13.00 -8 -13 -1 86.69 12.10 8 -13 -1 96.69 12.60 8 -13 -1 93.49 12.70 -8 -13 -2 98.89 12.90 8 -13 -2 123.39 14.80 -8 -13 -3 145.39 15.30 8 -13 -3 103.09 14.70 -8 -13 -4 130.09 14.70 8 -13 -4 156.98 18.70 8 -13 -5 93.29 15.30 8 -13 -6 8.40 6.60 8 -13 -7 54.59 13.60 -9 -13 7 94.59 16.10 -9 -13 7 67.29 13.30 9 -13 7 113.39 22.00 9 13 -7 77.49 16.00 -9 -13 6 2.20 6.10 -9 -13 6 19.40 8.30 9 -13 6 8.10 8.50 9 13 -6 12.90 8.50 -9 -13 5 62.29 12.70 -9 -13 5 47.40 10.10 9 -13 5 39.00 11.50 9 13 -5 75.09 14.60 -9 -13 4 136.99 17.50 9 -13 4 115.39 18.00 9 13 -4 90.99 15.40 -9 -13 3 60.89 11.90 9 13 -3 39.60 10.80 9 -13 3 29.20 9.00 -9 -13 2 23.10 7.40 9 -13 2 4.10 5.20 -9 -13 1 34.80 8.80 9 -13 1 14.50 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34.80 8.40 2 -23 2 35.40 8.30 2 -23 2 39.40 7.80 -2 -23 1 109.19 13.30 2 -23 1 135.19 13.80 2 -23 1 99.09 12.10 -2 -23 0 10.00 5.40 2 -23 0 7.50 4.80 2 -23 0 9.70 4.70 -2 -23 -1 126.99 15.20 2 -23 -1 145.79 16.00 -2 -23 -2 44.10 9.20 2 -23 -2 46.30 9.40 -2 -23 -3 226.08 20.90 2 -23 -3 192.38 19.20 -2 -23 -4 121.29 15.80 2 -23 -4 158.48 17.90 -2 -23 -5 88.09 14.30 2 -23 -5 55.09 11.40 -2 -23 -6 51.29 11.30 2 -23 -6 80.29 14.10 -2 -23 -7 108.99 16.50 2 -23 -7 96.99 16.40 3 -23 7 12.20 10.70 3 -23 6 12.40 8.50 -3 -23 5 63.79 11.20 3 -23 5 59.39 13.60 -3 -23 4 120.59 14.90 3 -23 4 92.59 15.00 -3 -23 3 232.98 20.90 3 -23 3 218.38 21.90 -3 -23 2 106.89 13.90 3 -23 2 110.49 12.40 3 -23 2 95.49 13.30 -3 -23 1 44.50 9.10 3 -23 1 65.09 10.00 3 -23 1 55.09 9.80 -3 -23 0 121.89 14.40 3 -23 0 107.59 12.90 3 -23 0 113.09 12.70 -3 -23 -1 40.10 9.00 3 -23 -1 53.89 9.40 3 -23 -1 42.80 7.60 -3 -23 -2 106.29 14.30 3 -23 -2 115.39 14.90 -3 -23 -3 285.17 20.20 3 -23 -3 208.38 20.80 -3 -23 -4 106.09 14.70 3 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6.60 -5 -27 2 46.00 11.10 5 -27 2 44.20 12.20 -5 -27 1 46.10 10.80 5 -27 1 47.20 10.70 -5 -27 0 82.69 14.20 5 -27 0 86.99 13.60 -5 -27 -1 42.50 10.40 5 -27 -1 52.99 11.00 -5 -27 -2 29.10 9.20 5 -27 -2 27.60 8.60 -5 -27 -3 4.90 5.80 5 -27 -3 1.60 5.20 -5 -27 -4 62.89 12.90 5 -27 -4 39.20 11.00 -5 -27 -5 4.40 7.70 5 -27 -5 25.40 9.70 -6 -27 4 7.70 8.10 6 -27 4 15.40 10.30 -6 -27 3 105.39 16.70 6 -27 3 53.19 13.20 -6 -27 2 31.50 10.00 6 -27 2 38.80 11.60 -6 -27 1 85.59 15.10 6 -27 1 100.59 16.20 -6 -27 0 14.00 7.90 6 -27 0 25.80 8.30 6 -27 0 33.60 9.90 -6 -27 -1 100.19 16.00 6 -27 -1 93.19 21.60 6 -27 -1 102.69 15.30 -6 -27 -2 30.70 9.60 6 -27 -2 4.70 6.00 -6 -27 -3 77.39 14.70 6 -27 -3 70.69 14.10 -6 -27 -4 33.40 9.90 6 -27 -4 4.10 8.10 -7 -27 3 0.40 6.30 7 -27 3 -6.60 5.70 -7 -27 2 28.80 10.30 7 -27 2 3.40 8.00 -7 -27 1 36.10 11.00 7 -27 1 28.00 10.20 -7 -27 0 156.08 20.80 7 -27 0 182.18 20.90 -7 -27 -1 40.10 10.90 7 -27 -1 40.00 10.50 7 -27 -1 23.10 8.90 -7 -27 -2 6.70 6.80 7 -27 -2 19.10 7.80 -7 -27 -3 -1.20 5.60 7 -27 -3 6.50 7.70 -8 -27 2 72.99 14.80 8 -27 2 73.99 15.20 -8 -27 1 33.90 11.10 8 -27 1 36.80 12.10 -8 -27 0 -3.70 7.30 8 -27 0 -0.20 7.20 -8 -27 -1 17.90 8.80 8 -27 -1 24.50 9.50 -8 -27 -2 78.79 15.90 8 -27 -2 94.89 15.90 8 -27 -2 80.09 14.90 0 -28 3 -1.20 4.60 0 -28 2 48.00 10.10 0 -28 1 2.00 4.40 0 -28 0 394.46 25.50 0 -28 -1 -2.50 4.80 0 -28 -2 41.20 10.20 0 -28 -3 9.40 7.00 0 -28 -4 529.95 33.00 0 -28 -5 -1.30 5.70 -1 -28 3 146.69 16.90 -1 -28 2 9.30 6.20 1 -28 2 12.70 5.90 -1 -28 1 23.10 8.50 1 -28 1 7.40 5.80 -1 -28 0 4.80 5.60 1 -28 0 17.60 7.20 -1 -28 -1 31.30 9.40 1 -28 -1 20.10 7.40 -1 -28 -2 1.80 5.10 1 -28 -2 12.60 6.70 -1 -28 -3 113.79 16.90 1 -28 -3 131.79 17.50 -1 -28 -4 27.70 10.00 1 -28 -4 19.90 8.50 -1 -28 -5 18.80 9.10 1 -28 -5 12.40 8.60 -2 -28 4 27.90 8.60 -2 -28 3 36.90 9.60 -2 -28 2 150.58 17.80 2 -28 2 132.99 15.50 -2 -28 1 93.19 14.00 2 -28 1 114.29 14.40 -2 -28 0 65.89 12.10 2 -28 0 53.79 10.50 -2 -28 -1 126.49 16.60 2 -28 -1 83.39 13.70 -2 -28 -2 144.39 18.60 2 -28 -2 141.59 18.20 -2 -28 -3 39.90 10.80 2 -28 -3 31.00 9.70 -2 -28 -4 29.50 10.60 2 -28 -4 31.70 10.30 -2 -28 -5 53.69 12.60 2 -28 -5 62.19 13.00 3 -28 5 23.10 10.50 -3 -28 4 3.40 6.20 -3 -28 3 -2.90 5.30 -3 -28 2 4.90 6.00 -3 -28 1 0.70 5.10 3 -28 1 5.30 5.60 -3 -28 0 37.80 9.70 3 -28 0 40.30 9.40 -3 -28 -1 -3.40 4.30 3 -28 -1 3.00 5.00 -3 -28 -2 -3.90 4.50 3 -28 -2 2.50 5.70 -3 -28 -3 -4.10 4.80 3 -28 -3 7.50 6.10 -3 -28 -4 -0.70 5.70 3 -28 -4 -0.10 5.50 -3 -28 -5 32.30 10.50 3 -28 -5 17.50 8.70 -4 -28 5 69.69 13.60 4 -28 5 111.19 19.20 -4 -28 4 310.97 23.20 4 -28 4 264.57 27.40 -4 -28 3 118.59 16.80 4 -28 3 114.29 19.50 -4 -28 2 200.18 21.90 -4 -28 1 60.99 12.00 4 -28 1 65.29 11.50 -4 -28 0 8.20 6.70 4 -28 0 0.50 5.20 -4 -28 -1 71.19 13.20 4 -28 -1 66.59 12.10 -4 -28 -2 199.78 21.70 4 -28 -2 204.28 20.90 -4 -28 -3 93.19 15.30 4 -28 -3 104.29 15.80 -4 -28 -4 293.27 27.60 4 -28 -4 295.27 27.90 -4 -28 -5 74.69 15.00 4 -28 -5 93.09 16.60 -5 -28 4 55.99 12.70 5 -28 4 50.99 14.10 -5 -28 3 23.00 8.80 5 -28 3 14.50 8.90 -5 -28 2 28.00 9.60 5 -28 2 32.10 9.90 -5 -28 1 7.40 7.00 -5 -28 0 3.60 5.60 5 -28 0 -1.40 5.00 -5 -28 -1 7.60 7.00 5 -28 -1 3.90 5.30 -5 -28 -2 33.00 10.20 5 -28 -2 42.90 10.70 -5 -28 -3 26.10 9.50 5 -28 -3 14.20 7.70 -5 -28 -4 30.90 11.00 5 -28 -4 42.60 12.20 -6 -28 3 115.69 18.00 6 -28 3 121.59 19.60 -6 -28 2 15.40 8.20 6 -28 2 7.00 8.00 -6 -28 1 107.49 17.10 6 -28 1 83.89 15.10 -6 -28 0 204.68 22.70 6 -28 0 233.58 24.70 -6 -28 -1 90.79 15.60 6 -28 -1 54.29 11.90 -6 -28 -2 7.50 7.80 6 -28 -2 7.40 6.70 -6 -28 -3 110.09 17.40 6 -28 -3 98.49 16.10 -7 -28 2 11.80 8.10 7 -28 2 15.80 8.80 -7 -28 1 22.30 10.20 7 -28 1 19.10 10.40 -7 -28 0 4.00 7.10 7 -28 0 11.90 7.70 -7 -28 -1 23.50 9.50 7 -28 -1 19.80 8.50 -7 -28 -2 16.30 8.80 7 -28 -2 15.00 8.00 -8 -28 0 94.69 17.40 8 -28 0 112.09 18.40 0 -29 3 104.29 14.00 0 -29 2 -0.90 4.20 0 -29 1 14.50 7.20 0 -29 0 2.80 5.80 0 -29 -1 12.00 7.40 0 -29 -2 -4.70 4.60 0 -29 -3 72.89 14.10 0 -29 -4 -4.60 5.30 0 -29 -5 7.20 7.30 -1 -29 3 123.49 15.90 -1 -29 2 20.80 7.90 1 -29 2 19.00 7.80 -1 -29 1 43.30 9.80 1 -29 1 58.79 11.10 -1 -29 0 234.88 22.60 1 -29 0 218.28 21.30 -1 -29 -1 56.09 11.60 1 -29 -1 66.39 12.20 -1 -29 -2 21.60 8.20 1 -29 -2 11.80 6.80 -1 -29 -3 147.89 19.60 1 -29 -3 108.49 16.40 -1 -29 -4 58.59 13.30 1 -29 -4 56.49 12.60 -1 -29 -5 53.29 13.50 1 -29 -5 40.30 11.70 -2 -29 4 8.50 7.00 -2 -29 3 243.98 23.40 -2 -29 2 38.10 9.60 2 -29 2 20.20 7.80 -2 -29 1 43.80 10.00 2 -29 1 33.30 9.20 -2 -29 0 22.00 8.00 2 -29 0 12.70 7.00 -2 -29 -1 53.49 11.20 2 -29 -1 49.20 11.00 -2 -29 -2 20.00 8.70 2 -29 -2 14.10 7.90 -2 -29 -3 251.77 25.30 2 -29 -3 206.98 22.20 -2 -29 -4 13.30 8.30 2 -29 -4 16.70 8.50 -2 -29 -5 50.69 13.00 2 -29 -5 42.10 11.60 -3 -29 4 156.78 19.40 -3 -29 3 2.10 6.50 -3 -29 2 103.39 15.70 -3 -29 1 19.30 8.60 3 -29 1 12.30 6.50 -3 -29 0 5.00 5.90 3 -29 0 -2.40 4.40 -3 -29 -1 6.60 5.70 3 -29 -1 13.00 6.80 -3 -29 -2 90.49 14.80 3 -29 -2 90.59 14.50 -3 -29 -3 2.90 6.70 3 -29 -3 -4.90 4.40 -3 -29 -4 142.39 20.10 3 -29 -4 127.19 18.30 -3 -29 -5 106.29 17.90 3 -29 -5 58.69 13.30 -4 -29 4 12.90 7.60 -4 -29 3 94.19 15.20 -4 -29 2 10.90 7.90 -4 -29 1 0.70 5.70 4 -29 1 7.00 6.20 -4 -29 0 6.20 6.50 4 -29 0 2.90 5.60 -4 -29 -1 -1.90 5.30 4 -29 -1 2.50 4.90 -4 -29 -2 18.00 8.90 4 -29 -2 23.70 8.50 -4 -29 -3 75.99 14.20 4 -29 -3 67.19 12.80 -4 -29 -4 6.00 7.10 4 -29 -4 -1.00 5.80 -5 -29 4 7.50 7.70 5 -29 4 6.70 8.40 -5 -29 3 100.99 16.20 -5 -29 2 44.30 12.00 -5 -29 1 78.69 14.50 -5 -29 0 184.68 22.30 5 -29 0 144.89 17.80 -5 -29 -1 81.79 14.70 5 -29 -1 84.99 14.10 -5 -29 -2 65.69 13.40 5 -29 -2 50.99 11.60 -5 -29 -3 84.79 15.30 5 -29 -3 84.89 14.90 -5 -29 -4 7.90 7.30 5 -29 -4 -0.80 6.20 -6 -29 3 49.40 12.30 6 -29 3 82.19 17.00 -6 -29 2 52.89 13.20 6 -29 2 36.70 12.10 -6 -29 1 70.29 14.20 -6 -29 0 -2.00 5.50 -6 -29 -1 52.89 12.40 6 -29 -1 59.29 12.10 -6 -29 -2 66.69 14.40 6 -29 -2 35.00 10.30 -6 -29 -3 70.49 14.60 6 -29 -3 62.29 13.60 -7 -29 1 42.00 12.40 7 -29 1 28.60 11.60 -7 -29 0 20.50 9.70 -7 -29 -1 32.90 11.40 7 -29 -1 51.59 11.80 0 -30 2 119.09 15.80 0 -30 1 6.20 6.00 0 -30 0 45.30 10.90 0 -30 -1 -0.30 4.80 0 -30 -2 85.09 14.60 0 -30 -3 6.10 7.00 0 -30 -4 7.60 7.80 -1 -30 3 104.59 15.70 -1 -30 2 8.00 6.70 1 -30 2 15.30 7.00 -1 -30 1 162.08 18.60 1 -30 1 153.98 18.40 -1 -30 0 96.09 14.80 1 -30 0 92.79 14.30 -1 -30 -1 117.29 17.00 1 -30 -1 170.58 19.60 -1 -30 -2 4.10 6.40 1 -30 -2 18.90 8.50 -1 -30 -3 89.39 15.50 1 -30 -3 91.69 16.00 -1 -30 -4 1.30 6.70 1 -30 -4 -2.50 6.30 -2 -30 3 19.70 8.50 -2 -30 2 5.80 5.80 -2 -30 1 56.69 11.80 2 -30 1 51.29 11.50 -2 -30 0 6.00 6.50 2 -30 0 6.90 6.00 -2 -30 -1 59.69 13.00 2 -30 -1 34.40 9.80 -2 -30 -2 6.90 6.90 2 -30 -2 9.40 6.80 -2 -30 -3 19.30 9.10 2 -30 -3 25.30 8.80 -2 -30 -4 120.99 18.50 2 -30 -4 92.09 15.70 -3 -30 4 153.78 19.70 -3 -30 3 17.10 8.10 -3 -30 2 -0.30 6.20 -3 -30 1 18.10 8.40 3 -30 1 35.10 9.60 -3 -30 0 11.30 6.80 3 -30 0 6.40 6.30 -3 -30 -1 42.10 10.80 3 -30 -1 21.90 8.20 -3 -30 -2 -2.30 5.30 3 -30 -2 -0.40 5.20 -3 -30 -3 23.80 10.10 3 -30 -3 20.80 9.00 -3 -30 -4 176.78 22.90 3 -30 -4 107.19 17.10 -4 -30 3 28.20 9.40 -4 -30 2 2.60 6.20 -4 -30 1 6.50 6.70 -4 -30 0 50.69 12.30 4 -30 0 32.30 9.30 -4 -30 -1 1.90 6.30 4 -30 -1 20.10 8.10 -4 -30 -2 3.80 6.40 4 -30 -2 -8.00 5.50 -4 -30 -3 12.40 8.20 4 -30 -3 34.80 10.90 -5 -30 3 55.99 13.00 -5 -30 2 112.09 17.40 -5 -30 1 3.90 7.30 -5 -30 0 2.10 6.00 5 -30 0 6.40 6.50 -5 -30 -1 15.90 8.60 5 -30 -1 21.70 8.20 -5 -30 -2 102.39 17.00 5 -30 -2 99.29 16.30 -5 -30 -3 33.50 10.70 5 -30 -3 24.10 10.20 -6 -30 2 108.39 17.90 -6 -30 1 3.80 7.50 -6 -30 0 13.90 8.30 -6 -30 -1 24.00 9.20 6 -30 -1 6.80 7.20 -6 -30 -2 115.59 18.70 6 -30 -2 127.89 18.00 0 -31 2 -3.30 5.40 0 -31 1 18.90 7.80 0 -31 0 -2.60 5.00 0 -31 -1 23.90 8.90 0 -31 -2 -2.30 5.20 0 -31 -3 133.59 18.20 0 -31 -4 -1.00 6.10 -1 -31 3 6.80 6.80 -1 -31 2 175.58 20.60 1 -31 2 206.88 20.90 -1 -31 1 37.10 10.50 1 -31 1 33.90 9.80 -1 -31 0 71.39 13.10 1 -31 0 83.69 14.40 -1 -31 -1 27.80 9.40 1 -31 -1 44.10 10.90 -1 -31 -2 220.28 24.00 1 -31 -2 213.98 23.30 -1 -31 -3 21.50 9.10 1 -31 -3 8.10 7.20 -1 -31 -4 43.40 12.10 1 -31 -4 55.89 13.10 -2 -31 3 12.90 7.20 -2 -31 2 28.90 9.50 -2 -31 1 55.29 12.50 2 -31 1 38.30 10.40 -2 -31 0 108.49 16.30 2 -31 0 114.39 16.10 -2 -31 -1 20.70 8.30 2 -31 -1 13.80 7.50 -2 -31 -2 28.40 10.10 2 -31 -2 12.80 7.50 -2 -31 -3 58.69 13.80 2 -31 -3 29.70 10.30 -2 -31 -4 97.29 16.50 2 -31 -4 82.19 15.30 -3 -31 3 18.40 8.70 -3 -31 2 23.60 9.00 -3 -31 1 13.40 7.80 3 -31 1 28.10 9.30 -3 -31 0 172.18 21.20 3 -31 0 187.08 20.30 -3 -31 -1 27.00 10.00 3 -31 -1 31.20 9.90 -3 -31 -2 36.50 10.80 3 -31 -2 20.90 9.20 -3 -31 -3 22.30 9.20 3 -31 -3 15.10 7.90 -4 -31 3 6.10 7.60 -4 -31 2 36.30 11.10 -4 -31 1 66.79 13.40 -4 -31 0 94.19 16.40 4 -31 0 91.79 14.70 -4 -31 -1 85.89 15.60 4 -31 -1 81.39 14.40 -4 -31 -2 44.60 11.90 4 -31 -2 24.60 9.50 -4 -31 -3 8.10 7.20 4 -31 -3 -1.20 7.00 -5 -31 2 88.19 15.60 -5 -31 1 17.30 8.60 -5 -31 0 36.50 11.20 5 -31 0 49.60 13.20 -5 -31 -1 13.70 8.00 5 -31 -1 21.30 8.60 -5 -31 -2 133.49 19.60 5 -31 -2 93.39 16.50 0 -32 2 140.69 17.50 0 -32 1 -2.90 5.70 0 -32 0 -0.90 5.50 0 -32 -1 -3.40 5.20 0 -32 -2 131.89 19.00 0 -32 -3 12.40 7.70 -1 -32 3 18.30 9.10 -1 -32 2 69.29 13.20 1 -32 2 49.10 11.80 -1 -32 1 30.90 9.10 1 -32 1 31.60 10.00 -1 -32 0 10.70 7.10 1 -32 0 -4.10 5.60 -1 -32 -1 44.30 11.30 1 -32 -1 28.30 9.50 -1 -32 -2 37.90 11.00 1 -32 -2 59.39 12.80 -1 -32 -3 3.30 7.20 1 -32 -3 4.00 7.90 -2 -32 3 20.50 9.20 -2 -32 2 -2.50 4.90 -2 -32 1 35.40 10.50 2 -32 1 30.40 9.60 -2 -32 0 14.40 8.00 2 -32 0 9.50 7.50 -2 -32 -1 51.09 11.90 2 -32 -1 22.80 9.00 -2 -32 -2 -7.30 5.80 2 -32 -2 3.90 6.90 -2 -32 -3 22.50 9.70 2 -32 -3 37.40 11.80 -3 -32 2 7.50 6.50 -3 -32 1 18.70 8.50 -3 -32 0 14.00 8.80 3 -32 0 0.70 5.10 -3 -32 -1 28.70 9.80 -3 -32 -2 5.70 7.10 3 -32 -2 3.90 6.10 -4 -32 1 20.70 9.20 -4 -32 0 8.50 8.10 4 -32 0 17.50 7.90 -4 -32 -1 23.20 10.30 4 -32 -1 16.40 8.20 0 -33 2 0.90 5.90 0 -33 1 139.99 18.90 0 -33 0 6.40 6.50 0 -33 -1 164.18 20.80 0 -33 -2 0.50 6.70 -1 -33 2 30.60 10.20 -1 -33 1 5.90 7.30 1 -33 1 4.50 7.20 -1 -33 0 116.89 17.40 1 -33 0 109.69 17.10 -1 -33 -1 6.30 7.60 1 -33 -1 9.90 7.10 -1 -33 -2 12.20 7.80 1 -33 -2 23.10 9.40 -2 -33 2 5.40 6.50 -2 -33 1 54.59 12.70 2 -33 1 77.09 13.80 -2 -33 0 12.90 7.40 2 -33 0 11.50 7.20 -2 -33 -1 103.39 16.80 2 -33 -1 86.29 15.50 -2 -33 -2 -4.60 5.10 2 -33 -2 10.00 8.80 -3 -33 1 -1.60 6.50 -3 -33 0 27.80 9.90 3 -33 0 43.20 11.70 -3 -33 -1 3.00 7.70 3 -33 -1 8.40 7.40 0 -34 0 31.30 10.20 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 34553 _shelx_res_file ; TITL 1_a.res in Pna2(1) 1_a.res created by SHELXL-2018/3 at 16:38:13 on 08-Nov-2023 REM Old TITL 1 in Pna2(1) REM SHELXT solution in Pna2(1) REM R1 0.088, Rweak 0.020, Alpha 0.002, Orientation as input REM Flack x= 0.121 ( 0.044 ) from Parsons' quotients REM Formula found by SHELXT: C17 F3 O5 S Si CELL 0.71073 10.4316 25.1732 7.7756 90 90 90 ZERR 4 0.0007 0.0017 0.0005 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,0.5+Z SFAC C H B F O S Si UNIT 64 96 4 12 20 4 4 L.S. 20 PLAN 4 SIZE 0.3 0.22 0.18 TEMP -123.15 CONF BOND $H MORE -1 fmap 2 acta REM REM REM WGHT 0.041600 0.116300 FVAR 0.64396 S1 6 1.013400 0.661392 0.659460 11.00000 0.01939 0.02279 = 0.02719 0.00509 -0.00570 -0.00352 SI1 7 0.843693 0.551363 0.936408 11.00000 0.01668 0.02411 = 0.01247 0.00179 -0.00206 0.00167 O4 5 0.521088 0.675051 0.226159 11.00000 0.02437 0.02421 = 0.01982 -0.00095 -0.01064 -0.00031 O5 5 0.455620 0.589085 0.190905 11.00000 0.02360 0.02296 = 0.02017 0.00176 -0.01100 0.00026 O1 5 0.869717 0.660105 0.716774 11.00000 0.02016 0.02056 = 0.01803 -0.00158 -0.00624 -0.00232 F3 4 0.958302 0.698715 0.355946 11.00000 0.05924 0.04854 = 0.02147 0.00449 -0.00907 -0.01848 F2 4 0.948289 0.756398 0.558119 11.00000 0.06938 0.02297 = 0.04259 0.00663 0.00583 0.01058 F1 4 1.131634 0.728716 0.468042 11.00000 0.03713 0.04236 = 0.04949 0.01223 0.00257 -0.01627 O2 5 1.049433 0.614472 0.573204 11.00000 0.02869 0.02357 = 0.05952 0.00165 0.00931 0.00270 O3 5 1.083622 0.682228 0.800340 11.00000 0.02983 0.05163 = 0.03562 0.01060 -0.01788 -0.01557 C2 1 0.780264 0.622070 0.644508 11.00000 0.01379 0.01989 = 0.01723 -0.00335 -0.00195 -0.00074 C1 1 0.764282 0.573969 0.727603 11.00000 0.01582 0.01905 = 0.01450 -0.00187 0.00058 0.00172 C11 1 0.447029 0.674128 0.064674 11.00000 0.02378 0.02555 = 0.01439 0.00151 -0.00802 0.00331 C6 1 0.672157 0.540728 0.651554 11.00000 0.02140 0.02036 = 0.02165 0.00411 -0.00241 -0.00319 AFIX 43 H6 2 0.657274 0.506655 0.700137 11.00000 -1.20000 AFIX 0 C12 1 0.370283 0.621302 0.082440 11.00000 0.01986 0.02587 = 0.01935 0.00140 -0.01003 0.00395 C9 1 0.728500 0.505666 1.043771 11.00000 0.02696 0.03807 = 0.01937 0.00730 -0.00191 -0.00418 AFIX 137 H9A 2 0.720683 0.472937 0.976334 11.00000 -1.50000 H9B 2 0.644498 0.522905 1.052125 11.00000 -1.50000 H9C 2 0.759667 0.497095 1.159385 11.00000 -1.50000 AFIX 0 C5 1 0.602051 0.555908 0.507843 11.00000 0.01817 0.02487 = 0.01930 -0.00188 -0.00349 -0.00330 AFIX 43 H5 2 0.542556 0.531702 0.458700 11.00000 -1.20000 AFIX 0 C3 1 0.709684 0.639381 0.504952 11.00000 0.01660 0.01997 = 0.01701 0.00021 -0.00222 0.00223 AFIX 43 H3 2 0.724025 0.673676 0.457729 11.00000 -1.20000 AFIX 0 C4 1 0.617421 0.605986 0.434503 11.00000 0.01522 0.02410 = 0.01443 -0.00127 0.00020 0.00392 C7 1 0.875181 0.608628 1.082405 11.00000 0.02728 0.03266 = 0.01611 -0.00248 -0.00351 0.00246 AFIX 137 H7A 2 0.798144 0.630777 1.090236 11.00000 -1.50000 H7B 2 0.946258 0.629812 1.036707 11.00000 -1.50000 H7C 2 0.897695 0.595400 1.197029 11.00000 -1.50000 AFIX 0 C10 1 1.011500 0.714930 0.499419 11.00000 0.03128 0.02436 = 0.02272 -0.00056 -0.00207 -0.00471 C13 1 0.364974 0.723701 0.052958 11.00000 0.03547 0.02809 = 0.03149 -0.00170 -0.01307 0.00942 AFIX 137 H13A 2 0.311296 0.726531 0.155987 11.00000 -1.50000 H13B 2 0.310190 0.721590 -0.049200 11.00000 -1.50000 H13C 2 0.420394 0.755027 0.044514 11.00000 -1.50000 AFIX 0 C8 1 0.994786 0.515728 0.884219 11.00000 0.02390 0.03891 = 0.02148 0.00440 0.00077 0.00995 AFIX 137 H8A 2 1.034537 0.502920 0.990621 11.00000 -1.50000 H8B 2 1.053749 0.539992 0.825421 11.00000 -1.50000 H8C 2 0.975750 0.485481 0.809093 11.00000 -1.50000 AFIX 0 C14 1 0.544854 0.673148 -0.079889 11.00000 0.03102 0.04380 = 0.02386 0.00720 0.00435 0.00361 AFIX 137 H14A 2 0.600916 0.704253 -0.070567 11.00000 -1.50000 H14B 2 0.500365 0.673849 -0.190873 11.00000 -1.50000 H14C 2 0.596418 0.640708 -0.071530 11.00000 -1.50000 AFIX 0 C15 1 0.245811 0.627237 0.181869 11.00000 0.01875 0.04861 = 0.03819 0.00967 -0.00162 0.00117 AFIX 137 H15A 2 0.210566 0.591997 0.207024 11.00000 -1.50000 H15B 2 0.184177 0.647459 0.112863 11.00000 -1.50000 H15C 2 0.262362 0.646087 0.289887 11.00000 -1.50000 AFIX 0 C16 1 0.348064 0.592206 -0.084822 11.00000 0.04710 0.03179 = 0.02921 -0.00640 -0.02074 0.00024 AFIX 137 H16A 2 0.430777 0.583498 -0.137516 11.00000 -1.50000 H16B 2 0.298674 0.614841 -0.163079 11.00000 -1.50000 H16C 2 0.300326 0.559400 -0.062388 11.00000 -1.50000 AFIX 0 B1 3 0.530497 0.623972 0.279924 11.00000 0.01680 0.02396 = 0.01611 -0.00279 -0.00141 0.00098 HKLF 4 REM 1_a.res in Pna2(1) REM wR2 = 0.0912, GooF = S = 1.039, Restrained GooF = 1.039 for all data REM R1 = 0.0404 for 4654 Fo > 4sig(Fo) and 0.0470 for all 5205 data REM 251 parameters refined using 1 restraints END WGHT 0.0416 0.1163 REM Highest difference peak 0.309, deepest hole -0.249, 1-sigma level 0.052 Q1 1 0.8582 0.5908 0.9405 11.00000 0.05 0.31 Q2 1 1.0152 0.6900 0.5862 11.00000 0.05 0.28 Q3 1 0.9258 0.5305 0.8916 11.00000 0.05 0.28 Q4 1 0.8841 0.5803 1.0272 11.00000 0.05 0.25 ; _shelx_res_checksum 47402 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' 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 S S1 1.01340(7) 0.66139(3) 0.65946(11) 0.02312(17) Uani d 1 . . Si Si1 0.84369(7) 0.55136(3) 0.93641(11) 0.01775(17) Uani d 1 . . O O4 0.5211(2) 0.67505(8) 0.2262(3) 0.0228(5) Uani d 1 . . O O5 0.45562(19) 0.58908(8) 0.1909(3) 0.0222(4) Uani d 1 . . O O1 0.86972(19) 0.66011(7) 0.7168(3) 0.0196(4) Uani d 1 . . F F3 0.9583(2) 0.69871(8) 0.3559(3) 0.0431(6) Uani d 1 . . F F2 0.9483(2) 0.75640(8) 0.5581(3) 0.0450(6) Uani d 1 . . F F1 1.13163(19) 0.72872(8) 0.4680(3) 0.0430(6) Uani d 1 . . O O2 1.0494(2) 0.61447(9) 0.5732(4) 0.0373(6) Uani d 1 . . O O3 1.0836(2) 0.68223(10) 0.8003(3) 0.0390(6) Uani d 1 . . C C2 0.7803(2) 0.62207(11) 0.6445(4) 0.0170(5) Uani d 1 . . C C1 0.7643(3) 0.57397(11) 0.7276(4) 0.0165(5) Uani d 1 . . C C11 0.4470(3) 0.67413(12) 0.0647(4) 0.0212(6) Uani d 1 . . C C6 0.6722(3) 0.54073(11) 0.6516(4) 0.0211(6) Uani d 1 . . H H6 0.657274 0.506655 0.700137 0.025 Uiso calc 1 . . C C12 0.3703(3) 0.62130(12) 0.0824(4) 0.0217(6) Uani d 1 . . C C9 0.7285(3) 0.50567(13) 1.0438(4) 0.0281(7) Uani d 1 . . H H9A 0.720683 0.472937 0.976334 0.042 Uiso calc 1 . . H H9B 0.644498 0.522905 1.052125 0.042 Uiso calc 1 . . H H9C 0.759667 0.497095 1.159385 0.042 Uiso calc 1 . . C C5 0.6021(3) 0.55591(12) 0.5078(4) 0.0208(6) Uani d 1 . . H H5 0.542556 0.531702 0.458700 0.025 Uiso calc 1 . . C C3 0.7097(3) 0.63938(11) 0.5050(4) 0.0179(6) Uani d 1 . . H H3 0.724025 0.673676 0.457729 0.021 Uiso calc 1 . . C C4 0.6174(2) 0.60599(11) 0.4345(4) 0.0179(5) Uani d 1 . . C C7 0.8752(3) 0.60863(12) 1.0824(4) 0.0253(7) Uani d 1 . . H H7A 0.798144 0.630777 1.090236 0.038 Uiso calc 1 . . H H7B 0.946258 0.629812 1.036707 0.038 Uiso calc 1 . . H H7C 0.897695 0.595400 1.197029 0.038 Uiso calc 1 . . C C10 1.0115(3) 0.71493(13) 0.4994(4) 0.0261(7) Uani d 1 . . C C13 0.3650(3) 0.72370(12) 0.0530(5) 0.0317(8) Uani d 1 . . H H13A 0.311296 0.726531 0.155987 0.048 Uiso calc 1 . . H H13B 0.310190 0.721590 -0.049200 0.048 Uiso calc 1 . . H H13C 0.420394 0.755027 0.044514 0.048 Uiso calc 1 . . C C8 0.9948(3) 0.51573(13) 0.8842(4) 0.0281(7) Uani d 1 . . H H8A 1.034537 0.502920 0.990621 0.042 Uiso calc 1 . . H H8B 1.053749 0.539992 0.825421 0.042 Uiso calc 1 . . H H8C 0.975750 0.485481 0.809093 0.042 Uiso calc 1 . . C C14 0.5449(3) 0.67315(15) -0.0799(5) 0.0329(8) Uani d 1 . . H H14A 0.600916 0.704253 -0.070567 0.049 Uiso calc 1 . . H H14B 0.500365 0.673849 -0.190873 0.049 Uiso calc 1 . . H H14C 0.596418 0.640708 -0.071530 0.049 Uiso calc 1 . . C C15 0.2458(3) 0.62724(15) 0.1819(5) 0.0352(8) Uani d 1 . . H H15A 0.210566 0.591997 0.207024 0.053 Uiso calc 1 . . H H15B 0.184177 0.647459 0.112863 0.053 Uiso calc 1 . . H H15C 0.262362 0.646087 0.289887 0.053 Uiso calc 1 . . C C16 0.3481(4) 0.59221(13) -0.0848(5) 0.0360(9) Uani d 1 . . H H16A 0.430777 0.583498 -0.137516 0.054 Uiso calc 1 . . H H16B 0.298674 0.614841 -0.163079 0.054 Uiso calc 1 . . H H16C 0.300326 0.559400 -0.062388 0.054 Uiso calc 1 . . B B1 0.5305(3) 0.62397(14) 0.2799(4) 0.0190(7) 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 S1 0.0194(3) 0.0228(3) 0.0272(4) -0.0035(3) -0.0057(3) 0.0051(3) Si1 0.0167(3) 0.0241(4) 0.0125(3) 0.0017(3) -0.0021(3) 0.0018(3) O4 0.0244(11) 0.0242(11) 0.0198(10) -0.0003(9) -0.0106(9) -0.0009(9) O5 0.0236(10) 0.0230(10) 0.0202(11) 0.0003(8) -0.0110(9) 0.0018(9) O1 0.0202(9) 0.0206(10) 0.0180(10) -0.0023(8) -0.0062(8) -0.0016(8) F3 0.0592(14) 0.0485(13) 0.0215(10) -0.0185(11) -0.0091(10) 0.0045(10) F2 0.0694(15) 0.0230(10) 0.0426(13) 0.0106(10) 0.0058(12) 0.0066(10) F1 0.0371(11) 0.0424(12) 0.0495(15) -0.0163(9) 0.0026(10) 0.0122(10) O2 0.0287(12) 0.0236(12) 0.0595(17) 0.0027(9) 0.0093(12) 0.0017(12) O3 0.0298(12) 0.0516(16) 0.0356(14) -0.0156(12) -0.0179(11) 0.0106(12) C2 0.0138(12) 0.0199(13) 0.0172(13) -0.0007(10) -0.0020(12) -0.0033(12) C1 0.0158(12) 0.0190(13) 0.0145(13) 0.0017(11) 0.0006(11) -0.0019(11) C11 0.0238(15) 0.0256(15) 0.0144(14) 0.0033(12) -0.0080(13) 0.0015(12) C6 0.0214(13) 0.0204(13) 0.0216(14) -0.0032(11) -0.0024(13) 0.0041(13) C12 0.0199(14) 0.0259(15) 0.0193(14) 0.0040(12) -0.0100(12) 0.0014(12) C9 0.0270(16) 0.0381(19) 0.0194(15) -0.0042(13) -0.0019(13) 0.0073(14) C5 0.0182(13) 0.0249(15) 0.0193(14) -0.0033(11) -0.0035(12) -0.0019(12) C3 0.0166(13) 0.0200(14) 0.0170(13) 0.0022(11) -0.0022(11) 0.0002(12) C4 0.0152(11) 0.0241(14) 0.0144(12) 0.0039(10) 0.0002(12) -0.0013(12) C7 0.0273(15) 0.0327(17) 0.0161(14) 0.0025(13) -0.0035(12) -0.0025(13) C10 0.0313(16) 0.0244(16) 0.0227(16) -0.0047(13) -0.0021(13) -0.0006(13) C13 0.0355(17) 0.0281(17) 0.0315(18) 0.0094(14) -0.0131(16) -0.0017(15) C8 0.0239(15) 0.0389(19) 0.0215(16) 0.0099(14) 0.0008(12) 0.0044(14) C14 0.0310(17) 0.044(2) 0.0239(17) 0.0036(14) 0.0043(15) 0.0072(16) C15 0.0187(14) 0.049(2) 0.038(2) 0.0012(14) -0.0016(15) 0.0097(17) C16 0.047(2) 0.0318(18) 0.029(2) 0.0002(15) -0.0207(17) -0.0064(15) B1 0.0168(14) 0.0240(17) 0.0161(15) 0.0010(13) -0.0014(13) -0.0028(13) 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Si Si 0.0817 0.0704 '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 O1 S1 C10 . . 101.43(13) ? O2 S1 O1 . . 111.95(13) ? O2 S1 O3 . . 122.67(16) ? O2 S1 C10 . . 107.20(16) ? O3 S1 O1 . . 106.41(14) ? O3 S1 C10 . . 104.94(14) ? C9 Si1 C1 . . 106.59(13) ? C9 Si1 C7 . . 108.58(16) ? C7 Si1 C1 . . 111.33(13) ? C8 Si1 C1 . . 109.03(14) ? C8 Si1 C9 . . 110.32(15) ? C8 Si1 C7 . . 110.91(15) ? B1 O4 C11 . . 106.6(2) ? B1 O5 C12 . . 106.4(2) ? C2 O1 S1 . . 121.32(17) ? C1 C2 O1 . . 118.3(2) ? C3 C2 O1 . . 116.0(2) ? C3 C2 C1 . . 125.4(3) ? C2 C1 Si1 . . 127.3(2) ? C2 C1 C6 . . 114.0(2) ? C6 C1 Si1 . . 118.5(2) ? O4 C11 C12 . . 102.0(2) ? O4 C11 C13 . . 109.5(2) ? O4 C11 C14 . . 106.2(2) ? C13 C11 C12 . . 114.7(2) ? C13 C11 C14 . . 110.4(3) ? C14 C11 C12 . . 113.4(3) ? C1 C6 H6 . . 118.8 ? C5 C6 C1 . . 122.3(3) ? C5 C6 H6 . . 118.8 ? O5 C12 C11 . . 102.2(2) ? O5 C12 C15 . . 106.3(2) ? O5 C12 C16 . . 108.6(2) ? C15 C12 C11 . . 113.6(3) ? C16 C12 C11 . . 114.6(3) ? C16 C12 C15 . . 110.8(3) ? Si1 C9 H9A . . 109.5 ? Si1 C9 H9B . . 109.5 ? Si1 C9 H9C . . 109.5 ? H9A C9 H9B . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? C6 C5 H5 . . 119.4 ? C6 C5 C4 . . 121.2(3) ? C4 C5 H5 . . 119.4 ? C2 C3 H3 . . 120.4 ? C2 C3 C4 . . 119.2(3) ? C4 C3 H3 . . 120.4 ? C5 C4 B1 . . 120.5(3) ? C3 C4 C5 . . 117.7(3) ? C3 C4 B1 . . 121.8(3) ? Si1 C7 H7A . . 109.5 ? Si1 C7 H7B . . 109.5 ? Si1 C7 H7C . . 109.5 ? H7A C7 H7B . . 109.5 ? H7A C7 H7C . . 109.5 ? H7B C7 H7C . . 109.5 ? F3 C10 S1 . . 110.7(2) ? F3 C10 F2 . . 109.3(3) ? F3 C10 F1 . . 109.0(3) ? F2 C10 S1 . . 110.7(2) ? F2 C10 F1 . . 109.3(3) ? F1 C10 S1 . . 107.9(2) ? C11 C13 H13A . . 109.5 ? C11 C13 H13B . . 109.5 ? C11 C13 H13C . . 109.5 ? H13A C13 H13B . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? Si1 C8 H8A . . 109.5 ? Si1 C8 H8B . . 109.5 ? Si1 C8 H8C . . 109.5 ? H8A C8 H8B . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? C11 C14 H14A . . 109.5 ? C11 C14 H14B . . 109.5 ? C11 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C12 C15 H15A . . 109.5 ? C12 C15 H15B . . 109.5 ? C12 C15 H15C . . 109.5 ? H15A C15 H15B . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? C12 C16 H16A . . 109.5 ? C12 C16 H16B . . 109.5 ? C12 C16 H16C . . 109.5 ? H16A C16 H16B . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? O4 B1 O5 . . 114.4(3) ? O4 B1 C4 . . 123.4(3) ? O5 B1 C4 . . 122.2(3) ? 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 S1 O1 . 1.564(2) ? S1 O2 . 1.409(3) ? S1 O3 . 1.418(2) ? S1 C10 . 1.834(3) ? Si1 C1 . 1.909(3) ? Si1 C9 . 1.861(3) ? Si1 C7 . 1.864(3) ? Si1 C8 . 1.858(3) ? O4 C11 . 1.474(3) ? O4 B1 . 1.356(4) ? O5 C12 . 1.470(3) ? O5 B1 . 1.364(4) ? O1 C2 . 1.450(3) ? F3 C10 . 1.311(4) ? F2 C10 . 1.316(4) ? F1 C10 . 1.323(4) ? C2 C1 . 1.383(4) ? C2 C3 . 1.382(4) ? C1 C6 . 1.405(4) ? C11 C12 . 1.558(4) ? C11 C13 . 1.516(4) ? C11 C14 . 1.518(5) ? C6 H6 . 0.9500 ? C6 C5 . 1.389(4) ? C12 C15 . 1.519(4) ? C12 C16 . 1.511(4) ? C9 H9A . 0.9800 ? C9 H9B . 0.9800 ? C9 H9C . 0.9800 ? C5 H5 . 0.9500 ? C5 C4 . 1.393(4) ? C3 H3 . 0.9500 ? C3 C4 . 1.390(4) ? C4 B1 . 1.572(4) ? C7 H7A . 0.9800 ? C7 H7B . 0.9800 ? C7 H7C . 0.9800 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? C14 H14A . 0.9800 ? C14 H14B . 0.9800 ? C14 H14C . 0.9800 ? C15 H15A . 0.9800 ? C15 H15B . 0.9800 ? C15 H15C . 0.9800 ? C16 H16A . 0.9800 ? C16 H16B . 0.9800 ? C16 H16C . 0.9800 ? 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 S1 O1 C2 C1 . . . . 91.5(3) ? S1 O1 C2 C3 . . . . -93.9(3) ? Si1 C1 C6 C5 . . . . 174.5(2) ? O4 C11 C12 O5 . . . . -28.5(3) ? O4 C11 C12 C15 . . . . 85.5(3) ? O4 C11 C12 C16 . . . . -145.7(3) ? O1 S1 C10 F3 . . . . -74.9(2) ? O1 S1 C10 F2 . . . . 46.4(2) ? O1 S1 C10 F1 . . . . 165.9(2) ? O1 C2 C1 Si1 . . . . 2.2(4) ? O1 C2 C1 C6 . . . . 177.7(2) ? O1 C2 C3 C4 . . . . -176.8(2) ? O2 S1 O1 C2 . . . . -16.3(2) ? O2 S1 C10 F3 . . . . 42.6(3) ? O2 S1 C10 F2 . . . . 163.9(2) ? O2 S1 C10 F1 . . . . -76.5(2) ? O3 S1 O1 C2 . . . . -152.8(2) ? O3 S1 C10 F3 . . . . 174.5(2) ? O3 S1 C10 F2 . . . . -64.2(3) ? O3 S1 C10 F1 . . . . 55.3(3) ? C2 C1 C6 C5 . . . . -1.4(4) ? C2 C3 C4 C5 . . . . -0.9(4) ? C2 C3 C4 B1 . . . . 177.8(3) ? C1 C2 C3 C4 . . . . -2.6(4) ? C1 C6 C5 C4 . . . . -1.9(5) ? C11 O4 B1 O5 . . . . -9.8(3) ? C11 O4 B1 C4 . . . . 171.6(3) ? C6 C5 C4 C3 . . . . 3.0(4) ? C6 C5 C4 B1 . . . . -175.7(3) ? C12 O5 B1 O4 . . . . -9.9(3) ? C12 O5 B1 C4 . . . . 168.7(3) ? C5 C4 B1 O4 . . . . 165.7(3) ? C5 C4 B1 O5 . . . . -12.8(4) ? C3 C2 C1 Si1 . . . . -171.8(2) ? C3 C2 C1 C6 . . . . 3.7(4) ? C3 C4 B1 O4 . . . . -13.0(5) ? C3 C4 B1 O5 . . . . 168.5(3) ? C10 S1 O1 C2 . . . . 97.7(2) ? C13 C11 C12 O5 . . . . -146.7(3) ? C13 C11 C12 C15 . . . . -32.7(4) ? C13 C11 C12 C16 . . . . 96.0(3) ? C14 C11 C12 O5 . . . . 85.2(3) ? C14 C11 C12 C15 . . . . -160.8(3) ? C14 C11 C12 C16 . . . . -32.0(4) ? B1 O4 C11 C12 . . . . 23.7(3) ? B1 O4 C11 C13 . . . . 145.5(3) ? B1 O4 C11 C14 . . . . -95.3(3) ? B1 O5 C12 C11 . . . . 23.8(3) ? B1 O5 C12 C15 . . . . -95.5(3) ? B1 O5 C12 C16 . . . . 145.2(3) ?