#------------------------------------------------------------------------------ #$Date: 2025-01-11 04:25:19 +0200 (Sat, 11 Jan 2025) $ #$Revision: 297286 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573683.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573683 loop_ _publ_author_name 'Artis, Rylan' 'Callaway, Waylan' 'Heyward, Elizabeth' 'Reyes, Naomi' 'Roberts, Gavin' 'Van Ostenbridge, Kaitlyn' 'Padgett, Clifford W.' 'Lynch, Will E.' _journal_coeditor_code EJ2011 _journal_paper_doi 10.1107/S2056989025000118 _journal_year 2025 _chemical_formula_iupac 'C18 H15 S +, P F6 -' _chemical_formula_moiety 'C18 H15 S +, P F6 -' _chemical_formula_sum 'C18 H15 F6 P S' _chemical_formula_weight 408.33 _chemical_name_systematic ; Triphenylsulfonium hexafluorophosphate ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 98.251(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4524(2) _cell_length_b 18.1483(5) _cell_length_c 11.4344(3) _cell_measurement_reflns_used 4889 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 69.4210 _cell_measurement_theta_min 4.5850 _cell_volume 1735.84(8) _computing_cell_refinement ; CrysAlisPro 1.171.42.84a (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlisPro 1.171.42.84a (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlisPro 1.171.42.84a (Rigaku OD, 2023) ; _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 ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.15 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8136 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 69.853 _diffrn_reflns_theta_min 4.605 _exptl_absorpt_coefficient_mu 3.103 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.22473 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2023) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.562 _exptl_crystal_description irregular _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.271 _exptl_crystal_size_mid 0.178 _exptl_crystal_size_min 0.091 _refine_diff_density_max 1.027 _refine_diff_density_min -0.756 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment refU _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 3235 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.105 _refine_ls_R_factor_all 0.0636 _refine_ls_R_factor_gt 0.0566 _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^)+(0.0797P)^2^+2.0739P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1516 _refine_ls_wR_factor_ref 0.1580 _reflns_number_gt 2782 _reflns_number_total 3235 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ej2011.cif _cod_data_source_block III _cod_database_code 1573683 _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 0.487 _shelx_estimated_absorpt_t_max 0.765 _shelx_hkl_file ; 0 0 -1 0.02 0.14 0 0 1 -0.02 0.16 0 0 1 0.04 0.08 0 0 -2 1781.09 65.94 0 0 2 1788.85 65.53 0 0 2 1811.62 66.07 0 0 -3 0.20 0.45 0 0 3 0.08 0.55 0 0 -3 0.06 0.45 0 0 -4 66.99 3.72 0 0 -4 64.19 3.80 0 0 -5 0.13 0.72 0 0 5 0.29 0.58 0 0 -5 -0.12 0.53 0 0 -6 455.73 19.28 0 0 6 445.12 19.55 0 0 7 0.67 0.89 0 0 8 0.78 0.99 0 0 8 0.89 1.36 0 0 9 1.14 1.30 0 0 9 -0.57 1.62 0 0 9 2.11 1.71 0 0 10 27.14 4.47 0 0 10 28.79 4.18 0 0 11 0.44 1.76 0 0 11 0.34 1.79 0 0 12 13.62 3.55 0 0 12 23.13 3.70 0 0 13 -0.26 1.56 0 -1 0 0.03 0.10 0 1 1 28.78 1.53 0 -1 1 33.25 1.34 0 -1 1 31.16 1.59 0 -1 1 29.96 1.54 0 1 1 29.02 1.30 0 1 1 30.70 1.52 0 1 2 790.43 29.71 0 1 -2 805.74 29.55 0 1 2 793.08 29.75 0 -1 -2 777.49 29.67 0 -1 -3 274.54 10.97 0 1 -3 264.77 10.87 0 1 3 263.66 11.01 0 1 -3 279.26 10.77 0 1 3 253.48 10.34 0 1 3 268.43 11.05 0 1 4 675.84 26.26 0 1 4 672.64 26.22 0 1 -4 656.86 25.75 0 -1 -4 667.20 26.06 0 1 5 366.36 16.10 0 -1 -5 386.49 15.95 0 -1 -5 373.73 15.79 0 -1 6 449.83 20.34 0 1 6 505.25 20.69 0 -1 -6 477.03 20.15 0 -1 7 69.44 5.67 0 1 7 77.18 5.68 0 -1 7 75.84 5.56 0 1 7 72.84 5.76 0 1 8 50.53 5.18 0 -1 8 59.71 5.12 0 -1 8 50.11 5.17 0 -1 9 7.16 1.95 0 -1 9 2.47 1.72 0 -1 9 5.00 1.96 0 1 9 7.15 2.31 0 1 10 174.46 11.45 0 -1 10 159.83 11.55 0 1 10 187.24 11.89 0 -1 10 166.10 10.36 0 -1 11 4.94 2.30 0 -1 11 4.53 1.96 0 1 11 4.60 2.49 0 1 11 4.61 2.26 0 1 12 1.67 1.85 0 -1 12 0.55 1.57 0 1 12 0.74 1.94 0 -1 12 0.92 1.98 0 1 13 11.17 2.71 0 -2 0 10.42 0.66 0 -2 1 348.41 13.11 0 -2 1 346.24 12.93 0 -2 1 336.62 13.11 0 2 2 1339.60 48.91 0 -2 2 1317.05 49.02 0 2 2 1304.93 48.37 0 -2 2 1323.74 48.40 0 2 2 1320.59 48.98 0 -2 -3 561.37 21.79 0 2 3 567.90 21.88 0 2 3 555.31 21.76 0 2 4 291.07 12.76 0 2 4 299.00 12.72 0 -2 -4 309.54 12.76 0 2 5 1023.15 40.17 0 2 5 1041.20 40.29 0 -2 -5 1044.23 40.08 0 -2 -6 181.30 9.20 0 2 6 195.74 9.65 0 -2 -6 174.38 9.01 0 2 7 429.54 18.32 0 -2 7 382.12 18.25 0 -2 7 377.42 17.81 0 2 7 382.92 18.08 0 -2 8 405.44 19.46 0 2 8 455.01 20.79 0 -2 8 448.07 20.86 0 -2 8 461.34 20.43 0 -2 9 248.99 13.66 0 -2 9 246.11 13.15 0 -2 9 274.26 14.76 0 2 9 259.64 14.30 0 2 10 0.73 1.66 0 -2 10 -1.35 1.80 0 2 10 1.15 2.16 0 -2 10 0.39 1.69 0 2 11 12.24 3.13 0 -2 11 13.36 3.22 0 2 11 10.88 3.28 0 -2 11 10.96 2.56 0 2 12 21.72 3.73 0 -2 12 19.58 4.07 0 2 12 14.37 3.48 0 2 13 5.20 2.42 0 -3 0 2.99 0.52 0 -3 1 52.62 2.48 0 -3 1 47.15 2.52 0 -3 2 750.57 28.12 0 -3 2 757.33 27.57 0 -3 2 701.07 28.04 0 3 3 149.29 6.78 0 -3 -3 143.52 6.68 0 3 4 42.72 3.03 0 3 4 43.11 2.94 0 -3 -4 41.75 2.96 0 3 5 44.44 3.31 0 3 5 43.18 3.37 0 -3 -5 41.10 3.20 0 3 6 6.25 1.43 0 -3 -6 5.05 1.23 0 3 6 4.46 1.23 0 -3 -6 6.97 1.46 0 3 7 92.38 6.46 0 -3 7 102.04 6.83 0 3 8 10.85 2.40 0 -3 8 14.50 2.74 0 -3 8 10.26 2.21 0 3 9 95.47 7.44 0 -3 9 108.37 7.72 0 -3 9 96.68 7.62 0 3 10 147.99 10.73 0 3 10 142.96 9.82 0 -3 10 145.39 10.25 0 3 11 15.33 3.87 0 3 11 16.78 3.41 0 -3 11 22.11 3.84 0 3 12 22.53 4.49 0 -3 12 31.20 4.52 0 3 12 27.49 3.89 0 -3 13 0.14 0.86 0 3 13 -1.06 2.32 0 -4 0 2516.44 98.09 0 -4 0 2766.21 97.72 0 -4 1 2122.95 77.80 0 -4 1 2110.84 77.88 0 -4 -1 2100.84 77.50 0 -4 2 0.19 0.30 0 -4 2 0.08 0.41 0 -4 2 0.16 0.43 0 4 3 4.13 0.92 0 -4 3 3.49 0.82 0 4 4 33.03 2.69 0 -4 -4 32.37 2.58 0 -4 -5 97.44 5.57 0 4 5 93.51 5.63 0 -4 -6 162.00 8.64 0 4 6 165.52 8.89 0 -4 -7 161.02 9.19 0 4 7 170.54 9.75 0 -4 -7 183.63 8.82 0 -4 -8 286.93 12.61 0 -4 8 247.68 13.51 0 -4 8 246.57 13.59 0 -4 9 61.67 5.78 0 -4 9 63.56 5.89 0 4 9 60.89 5.66 0 4 10 21.58 3.32 0 4 10 19.09 4.16 0 -4 10 15.95 3.16 0 4 11 47.35 6.08 0 -4 11 51.89 5.65 0 4 11 40.87 4.68 0 -4 12 2.93 1.90 0 4 12 2.42 1.54 0 4 12 4.06 2.59 0 4 13 54.17 5.76 0 -4 13 63.17 4.23 0 -5 0 0.08 0.46 0 -5 1 15.42 1.43 0 -5 1 14.12 1.46 0 -5 -1 15.81 1.28 0 -5 2 1.05 0.51 0 -5 -2 0.79 0.45 0 -5 2 0.13 0.41 0 -5 2 0.79 0.61 0 -5 3 115.27 5.99 0 5 3 111.79 6.01 0 -5 -4 66.31 4.20 0 5 4 66.68 4.41 0 5 5 460.00 20.07 0 -5 -5 486.51 19.91 0 5 6 267.22 12.97 0 -5 -6 264.49 12.59 0 -5 -7 49.55 4.32 0 -5 -7 49.09 3.95 0 -5 -7 52.14 4.42 0 -5 -8 107.01 6.41 0 -5 8 93.36 7.28 0 -5 -9 0.59 0.87 0 -5 9 1.35 1.22 0 5 10 119.73 9.41 0 5 11 46.06 5.85 0 -5 12 9.25 1.88 0 5 12 9.26 2.93 0 5 13 0.78 1.58 0 -5 13 4.17 1.26 0 -6 0 1390.16 52.16 0 -6 1 156.13 7.73 0 -6 1 174.28 7.70 0 -6 -1 175.42 7.35 0 -6 2 142.62 6.99 0 -6 -2 131.11 5.99 0 -6 2 141.49 7.25 0 -6 2 131.60 6.34 0 -6 3 4.73 1.15 0 -6 3 3.49 1.02 0 6 4 5.46 1.32 0 6 5 41.96 3.70 0 -6 -5 35.43 3.22 0 -6 -6 6.28 1.48 0 -6 -6 4.97 1.31 0 6 6 2.97 1.29 0 -6 -7 146.54 8.69 0 6 7 152.53 9.38 0 -6 -7 152.37 8.13 0 -6 -8 28.81 3.16 0 6 8 32.31 4.15 0 -6 -9 34.26 3.44 0 -6 9 30.83 4.29 0 6 10 41.01 5.41 0 -6 -10 59.03 4.55 0 -6 11 19.52 2.71 0 6 11 13.20 3.24 0 -6 12 12.72 2.10 0 6 12 11.99 2.82 0 -6 13 0.14 0.89 0 6 13 0.20 1.33 0 -7 0 0.10 0.50 0 -7 1 104.27 6.02 0 -7 1 137.12 6.22 0 -7 2 4.00 1.10 0 -7 2 1.60 0.65 0 -7 2 3.66 1.19 0 -7 3 42.16 3.82 0 -7 3 40.51 3.58 0 -7 4 601.75 25.66 0 7 4 612.84 25.92 0 7 5 356.68 16.29 0 -7 -5 321.55 15.29 0 -7 -6 477.21 21.42 0 7 6 507.85 22.49 0 -7 -6 478.29 20.54 0 -7 6 499.67 20.80 0 7 7 3.75 1.61 0 -7 -7 2.93 1.19 0 -7 -7 4.41 1.46 0 7 8 50.11 5.49 0 -7 -8 46.50 4.10 0 -7 -9 69.70 5.26 0 -7 -10 46.10 3.98 0 -7 10 51.38 4.58 0 -7 -11 112.17 6.41 0 -7 11 122.51 7.24 0 -7 12 20.94 2.63 0 7 12 10.60 2.38 0 -8 0 65.95 3.99 0 -8 1 306.54 13.33 0 -8 1 312.54 13.51 0 -8 2 8.15 1.81 0 -8 2 7.06 1.29 0 -8 3 70.94 5.87 0 -8 3 85.30 5.69 0 8 4 7.45 2.01 0 -8 4 6.72 1.89 0 8 5 120.97 8.10 0 -8 5 108.57 6.51 0 -8 -5 104.66 6.86 0 -8 6 100.50 6.03 0 -8 6 87.92 5.71 0 -8 -6 82.31 6.13 0 8 6 79.73 6.79 0 -8 -6 83.93 5.52 0 -8 -7 247.68 12.42 0 -8 -7 243.97 13.43 0 -8 7 280.56 12.91 0 8 7 267.14 14.86 0 8 8 293.55 17.08 0 -8 8 324.67 15.01 0 -8 -8 293.68 14.39 0 -8 -9 80.10 5.79 0 -8 9 83.74 6.29 0 -8 -10 64.16 5.04 0 -8 10 76.11 5.93 0 -8 11 75.84 5.81 0 -8 -11 68.18 4.88 0 -8 -12 0.26 0.64 0 -8 12 0.55 1.14 0 -9 0 0.83 0.67 0 -9 1 107.13 5.77 0 -9 1 83.76 5.22 0 -9 2 44.91 4.55 0 -9 2 45.35 3.42 0 -9 2 39.31 3.64 0 -9 3 596.78 24.55 0 -9 3 507.31 25.30 0 9 4 41.57 4.80 0 -9 4 43.90 5.00 0 -9 5 1.52 1.34 0 -9 -5 0.24 0.68 0 -9 5 0.69 1.06 0 9 5 0.70 1.21 0 9 6 104.54 8.48 0 -9 -6 100.90 7.37 0 -9 6 116.22 6.83 0 -9 -6 106.37 6.53 0 -9 6 123.17 7.42 0 -9 -7 1.78 1.27 0 -9 -7 1.00 1.05 0 9 7 1.69 1.60 0 -9 7 0.77 1.12 0 -9 7 0.70 1.36 0 -9 -8 15.77 2.45 0 -9 8 23.97 3.30 0 -9 -9 28.34 3.23 0 -9 9 27.42 3.73 0 -9 10 33.51 4.07 0 -9 -10 35.25 3.51 0 -9 11 7.27 2.14 0 -9 -11 6.27 1.51 0 -9 12 19.37 2.61 0 -9 -12 26.33 2.39 0 -10 0 1.54 0.81 0 -10 1 60.83 4.27 0 -10 -1 63.56 4.48 0 -10 2 273.22 14.64 0 -10 2 275.24 12.72 0 -10 3 16.30 3.25 0 -10 3 20.93 2.97 0 -10 4 10.13 1.94 0 -10 4 6.81 2.52 0 10 4 14.92 3.18 0 -10 4 14.56 2.93 0 -10 -5 2.16 1.24 0 -10 5 2.19 1.83 0 -10 5 1.80 1.20 0 10 5 3.75 1.85 0 -10 6 72.53 5.23 0 -10 6 79.31 6.23 0 -10 -6 71.41 5.13 0 -10 -6 72.14 6.13 0 10 6 74.68 7.40 0 -10 7 106.47 7.49 0 -10 -7 101.22 7.76 0 10 7 96.82 9.00 0 -10 -7 95.51 6.39 0 -10 7 100.91 6.51 0 -10 -8 5.11 1.49 0 -10 8 7.53 2.33 0 -10 8 2.75 1.40 0 -10 -9 54.58 4.55 0 -10 9 58.41 5.63 0 -10 10 7.19 2.28 0 -10 -10 10.55 1.82 0 -10 -11 110.25 6.13 0 -10 11 91.62 6.80 0 -10 -12 2.48 0.80 0 -11 0 1.70 0.85 0 -11 -1 167.32 8.92 0 -11 1 166.89 8.72 0 -11 2 46.37 3.92 0 -11 -2 40.23 3.79 0 -11 3 157.74 10.96 0 -11 -3 153.73 8.53 0 -11 3 135.00 7.83 0 -11 -4 90.33 5.69 0 -11 4 94.68 5.89 0 -11 4 88.32 8.48 0 11 4 75.62 7.67 0 -11 5 53.39 4.32 0 -11 -5 46.58 4.92 0 -11 5 54.59 5.66 0 11 5 48.86 6.22 0 11 6 53.79 6.50 0 -11 -6 49.81 4.13 0 -11 -6 45.64 4.94 0 -11 6 47.30 4.19 0 -11 6 43.16 5.01 0 -11 7 53.44 4.49 0 -11 -7 62.47 4.70 0 -11 7 47.96 5.34 0 -11 8 112.05 6.72 0 -11 -8 104.11 6.68 0 -11 -9 77.51 5.32 0 -11 9 58.27 5.99 0 -11 -10 35.22 3.25 0 -11 10 31.65 4.10 0 -11 -11 9.81 1.56 0 -12 0 45.71 3.94 0 -12 1 236.76 11.59 0 -12 -1 235.24 11.77 0 -12 2 185.01 11.05 0 -12 -2 166.67 9.38 0 -12 3 3.44 1.85 0 -12 -3 5.18 1.44 0 -12 -3 5.06 1.50 0 -12 3 4.03 1.46 0 -12 4 288.94 13.43 0 -12 -4 280.78 13.39 0 12 4 252.77 16.44 0 -12 -5 59.63 5.73 0 12 5 54.35 6.81 0 -12 5 60.93 4.80 0 -12 -6 225.65 11.13 0 12 6 190.87 14.30 0 -12 -6 217.75 12.89 0 -12 6 225.29 11.25 0 -12 7 382.87 16.95 0 -12 7 338.12 18.49 0 -12 -7 382.20 16.98 0 -12 8 209.55 10.96 0 -12 -8 228.53 11.28 0 -12 8 227.90 13.04 0 -12 -9 4.60 1.33 0 -12 -10 0.77 0.71 0 -12 -11 6.40 1.19 0 -13 0 0.63 0.76 0 -13 0 -0.68 0.82 0 -13 1 0.21 0.73 0 -13 -1 0.18 0.90 0 -13 -1 0.44 0.83 0 -13 -2 0.46 0.79 0 -13 -2 4.11 1.41 0 -13 2 4.26 1.68 0 -13 3 167.89 9.10 0 -13 -3 178.80 9.45 0 -13 3 186.94 12.27 0 -13 -3 172.66 9.91 0 -13 4 14.70 2.45 0 -13 4 9.49 3.02 0 13 4 16.87 3.66 0 -13 -4 19.28 2.50 0 -13 5 222.39 11.37 0 -13 -5 234.98 11.37 0 -13 -5 220.70 13.03 0 13 5 206.99 14.70 0 -13 6 -0.61 1.24 0 -13 -7 3.10 1.20 0 -13 7 3.70 1.43 0 -13 8 7.64 1.74 0 -13 -8 5.76 1.46 0 -13 -9 34.19 3.14 0 -13 9 31.76 3.02 0 -13 -10 2.00 0.88 0 -13 -11 41.33 2.82 0 -14 0 211.17 11.25 0 -14 0 211.32 10.71 0 -14 1 21.36 2.77 0 -14 1 11.94 2.37 0 -14 -1 17.18 2.59 0 -14 -1 17.21 2.45 0 -14 2 288.66 15.19 0 -14 -2 249.20 13.47 0 -14 -2 279.47 13.26 0 -14 -3 30.07 3.26 0 -14 3 28.43 3.11 0 -14 -3 25.13 3.24 0 -14 3 22.06 3.89 0 -14 4 13.09 3.35 0 -14 4 16.99 2.45 0 -14 -4 15.11 2.35 0 14 4 16.18 3.57 0 -14 -5 57.26 4.62 0 -14 5 55.08 4.56 0 -14 6 1.80 1.29 0 -14 -7 279.74 13.01 0 -14 7 270.13 13.02 0 -14 8 3.78 1.27 0 -14 -8 3.50 1.14 0 -14 9 62.27 4.21 0 -14 -9 68.80 4.43 0 -14 -10 7.57 1.25 0 -15 0 -0.25 0.71 0 -15 0 -0.19 0.84 0 -15 -1 46.85 4.07 0 -15 1 38.86 4.08 0 -15 1 49.30 4.80 0 -15 -1 34.18 3.92 0 -15 -2 89.58 6.04 0 -15 -2 72.54 6.10 0 -15 2 96.42 7.42 0 -15 -3 151.28 8.69 0 -15 4 57.68 4.59 0 -15 -4 56.68 4.65 0 -15 -5 -0.20 1.16 0 -15 5 -0.20 1.11 0 -15 6 104.39 6.58 0 -15 7 11.67 1.99 0 -15 8 0.74 0.86 0 -15 9 11.16 1.57 0 -15 -9 13.54 1.67 0 -16 0 105.84 6.62 0 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1.44 -8 -5 6 10.74 2.68 -8 5 6 18.51 2.44 -8 5 6 12.97 2.58 -8 -5 5 8.51 2.57 -8 5 5 5.35 1.90 -8 5 5 7.15 1.69 -8 -5 4 10.73 2.62 -8 5 4 10.46 2.42 -8 5 4 16.26 2.39 -8 -5 3 3.14 1.91 -8 5 3 2.47 1.34 -8 5 3 3.84 1.70 -8 5 3 4.41 1.55 -8 5 2 320.34 15.06 -8 5 2 311.55 15.03 -8 5 1 4.12 1.48 -8 5 1 3.67 1.51 -8 5 0 101.00 6.73 -8 5 0 103.79 6.63 -8 5 -1 1.76 1.17 -8 5 -1 0.63 1.00 -8 5 -2 13.75 2.27 -8 5 -2 11.79 2.13 -8 5 -3 10.15 1.88 -8 5 -4 10.92 1.84 -8 5 -5 4.41 1.23 8 -5 6 4.39 1.87 -8 5 -6 12.85 1.62 -8 -6 9 11.51 1.96 -8 6 9 10.69 1.45 -8 -6 8 15.43 2.66 -8 6 8 28.30 2.56 -8 -6 7 25.62 3.55 -8 6 7 35.77 3.18 -8 6 6 92.30 5.94 -8 6 6 103.39 7.07 -8 -6 5 32.11 4.08 -8 6 5 29.39 3.16 -8 6 5 33.33 3.98 -8 -6 4 93.41 7.11 -8 6 4 88.34 6.07 -8 6 4 95.67 7.05 -8 6 3 5.59 1.91 -8 6 3 3.30 1.40 -8 6 2 75.48 5.48 -8 6 2 72.34 5.39 -8 6 1 4.18 1.47 -8 6 1 5.04 1.57 -8 6 0 11.73 2.07 -8 6 0 10.40 2.05 -8 6 -1 4.78 1.50 -8 6 -1 1.41 1.13 -8 6 -2 8.13 1.76 -8 6 -2 8.00 1.74 -8 6 -3 16.01 2.25 -8 6 -4 7.83 1.61 -8 6 -5 1.19 0.90 8 -6 6 0.60 1.10 -8 6 -6 0.41 0.66 -8 -7 8 4.55 1.56 -8 7 8 7.98 1.45 -8 -7 7 16.01 2.72 -8 7 7 18.07 2.21 -8 -7 6 -0.25 1.36 -8 7 6 -0.23 1.26 -8 7 6 -0.17 0.94 -8 -7 5 21.58 3.33 -8 7 5 19.94 2.61 -8 7 5 27.57 3.48 -8 -7 4 2.87 1.69 -8 7 4 4.05 1.64 -8 7 4 3.10 1.30 -8 7 3 10.98 2.37 -8 7 3 11.13 2.06 -8 7 2 9.98 1.96 -8 7 2 9.27 1.95 -8 7 1 10.77 1.96 -8 7 1 10.07 1.95 -8 7 0 21.29 2.70 -8 7 0 18.21 2.55 -8 7 -1 6.49 1.62 -8 7 -1 7.69 1.71 -8 7 -2 1.78 1.13 -8 7 -3 3.46 1.21 -8 7 -4 8.02 1.57 8 -7 5 39.18 4.25 -8 7 -5 73.60 4.15 -8 -8 8 30.08 2.99 -8 8 8 39.80 2.89 -8 -8 7 0.19 1.08 -8 8 7 0.69 0.85 -8 -8 6 26.34 3.39 -8 8 6 33.57 3.09 -8 -8 5 22.18 2.99 -8 8 5 16.58 2.31 -8 8 5 21.76 2.94 -8 8 4 7.06 1.86 -8 8 4 5.83 1.54 -8 8 3 36.12 3.50 -8 8 3 37.98 3.97 -8 8 2 54.32 4.26 -8 8 2 38.02 3.64 -8 8 1 7.76 1.71 -8 8 1 7.18 1.73 -8 8 0 2.37 1.22 -8 8 0 0.73 0.98 -8 8 -1 25.44 2.92 -8 8 -2 46.52 3.84 -8 8 -3 97.04 5.82 -8 8 -4 1.33 0.93 8 -8 5 29.45 3.22 -8 8 -5 48.88 3.14 -8 9 8 84.88 4.60 -8 9 7 17.19 1.93 -8 9 6 36.30 3.13 -8 9 6 40.02 3.55 -8 9 5 8.74 1.80 -8 9 5 9.60 1.68 -8 9 4 -0.20 1.13 -8 9 4 1.01 0.96 -8 9 3 24.54 2.75 -8 9 3 29.02 3.28 -8 9 2 24.29 2.78 -8 9 1 16.72 2.36 -8 9 0 2.09 1.23 -8 9 -1 20.95 2.56 -8 9 -2 22.08 2.51 8 -9 3 7.66 2.22 -8 9 -3 8.53 1.57 8 -9 4 5.22 1.84 -8 9 -4 9.65 1.46 8 -9 5 33.59 2.85 -8 10 7 23.43 2.11 -8 10 6 1.61 0.86 -8 10 5 37.94 3.15 -8 10 5 39.52 3.45 -8 10 4 0.35 1.00 -8 10 4 0.15 0.84 -8 10 3 115.46 6.57 -8 10 3 111.35 6.78 -8 10 3 118.81 6.97 -8 10 2 2.50 1.44 -8 10 2 4.80 1.50 -8 10 1 94.60 5.92 -8 10 1 88.79 5.68 -8 10 0 10.20 2.01 -8 10 0 16.58 2.17 -8 10 -1 0.16 0.80 -8 10 -1 0.15 0.90 -8 10 -2 4.52 1.25 -8 10 -3 36.70 2.94 8 -10 4 -0.41 0.98 -8 10 -4 1.28 0.71 -8 11 6 2.45 0.85 -8 11 5 0.13 0.80 -8 11 5 0.70 0.82 -8 11 4 1.49 1.02 -8 11 3 57.71 4.23 -8 11 3 56.05 4.19 -8 11 2 3.37 1.32 -8 11 2 4.43 1.40 -8 11 1 21.15 2.47 -8 11 0 4.58 1.42 -8 11 0 8.53 1.56 -8 11 -1 188.80 9.13 -8 11 -1 182.78 9.00 -8 11 -2 27.88 2.59 -8 11 -2 30.44 2.62 -8 11 -3 9.42 1.44 -8 12 5 7.32 1.29 -8 12 4 15.70 1.92 -8 12 3 13.44 1.94 -8 12 3 17.90 2.12 -8 12 2 33.81 2.99 -8 12 2 31.88 2.94 -8 12 1 8.73 1.69 -8 12 1 12.93 1.98 -8 12 0 80.08 4.92 -8 12 -1 77.67 4.71 -8 12 -2 4.23 1.07 -8 13 3 1.99 0.89 -8 13 2 -0.24 0.79 -8 13 2 -0.59 0.78 -8 13 1 7.35 1.35 -8 13 1 5.62 1.27 -8 13 0 3.95 1.08 -8 13 0 4.74 1.13 -8 13 -1 7.67 1.28 -8 13 -1 7.40 1.29 -9 0 8 -0.27 0.88 -9 0 7 70.43 4.84 -9 0 6 -0.73 1.11 -9 0 5 5.33 1.82 -9 0 5 8.31 1.84 -9 0 4 -0.47 1.42 -9 0 3 26.86 3.38 -9 0 2 -0.69 0.93 -9 0 2 -0.68 1.34 -9 0 1 5.51 1.51 -9 0 1 6.97 1.83 -9 0 0 0.62 1.17 -9 0 -1 20.17 2.67 -9 0 -2 -0.18 1.05 -9 0 -3 56.69 4.27 -9 0 -4 0.13 0.77 -9 -1 8 -0.13 0.87 -9 1 8 1.04 0.90 -9 -1 7 36.56 3.29 -9 1 7 33.25 3.16 -9 -1 6 -0.18 1.06 -9 1 6 -0.36 1.01 -9 -1 5 12.14 2.33 -9 1 5 16.09 2.53 -9 -1 5 9.37 1.95 -9 1 5 8.77 1.91 -9 -1 4 8.02 2.11 -9 1 4 12.79 2.35 -9 1 3 69.73 4.88 -9 -1 3 68.75 5.57 -9 1 3 75.32 5.63 -9 1 2 155.41 8.49 -9 -1 2 162.89 9.25 -9 1 2 159.61 9.14 -9 -1 1 1.54 1.00 -9 1 1 2.18 1.16 -9 -1 1 3.26 1.47 -9 1 1 0.21 1.14 -9 1 0 52.31 4.29 -9 -1 0 55.21 4.61 -9 1 0 64.90 4.89 -9 -1 -1 -0.59 1.17 -9 1 -1 0.96 1.10 -9 -1 -2 63.20 4.75 -9 1 -2 64.57 4.78 -9 -1 -3 44.82 3.74 -9 1 -3 49.11 3.81 -9 -1 -4 57.84 4.03 -9 1 -4 61.78 4.06 -9 -2 8 5.42 1.26 -9 2 8 7.89 1.38 -9 -2 7 22.52 2.57 -9 2 7 22.36 2.48 -9 -2 6 12.50 2.04 -9 2 6 13.14 2.07 -9 -2 5 45.26 3.91 -9 2 5 44.71 3.92 -9 -2 5 47.69 4.35 -9 2 5 42.57 4.01 -9 2 4 52.50 4.04 -9 -2 4 54.88 4.72 -9 2 4 47.00 4.33 -9 2 3 9.97 1.82 -9 -2 3 14.36 2.46 -9 2 3 10.01 2.09 -9 2 2 1.99 1.12 -9 -2 2 2.19 1.42 -9 2 2 0.41 1.20 -9 2 1 26.08 2.94 -9 -2 1 25.84 3.10 -9 2 1 27.99 3.18 -9 2 0 51.96 4.23 -9 -2 0 58.25 4.59 -9 2 0 53.60 4.43 -9 -2 -1 39.16 3.75 -9 2 -1 43.97 3.81 -9 -2 -2 8.47 1.73 -9 2 -2 10.87 1.89 -9 -2 -3 1.40 1.04 -9 2 -3 0.90 0.97 -9 -2 -4 2.82 1.01 -9 2 -4 3.71 1.11 -9 -3 8 1.54 1.01 -9 -3 7 1.06 1.03 -9 -3 7 2.24 1.03 -9 3 7 1.09 0.91 -9 -3 6 5.94 1.70 -9 -3 6 3.05 1.20 -9 3 6 3.78 1.27 -9 3 5 210.15 9.80 -9 -3 5 193.66 10.33 -9 3 5 185.75 9.94 -9 3 4 7.66 1.57 -9 -3 4 6.05 1.79 -9 3 4 7.72 1.76 -9 3 3 121.40 6.88 -9 -3 3 106.64 6.99 -9 3 3 112.53 6.92 -9 3 2 0.36 0.95 -9 -3 2 0.20 1.30 -9 3 2 -1.14 1.44 -9 3 1 0.18 1.05 -9 -3 1 1.98 1.20 -9 3 1 0.37 0.98 -9 3 0 4.18 1.37 -9 -3 0 4.18 1.41 -9 3 0 2.17 1.23 -9 -3 -1 6.09 1.60 -9 3 -1 7.55 1.65 -9 -3 -2 6.29 1.50 -9 3 -2 6.63 1.50 -9 3 -3 0.77 0.82 -9 -3 -3 0.29 0.87 -9 3 -3 0.69 0.85 -9 3 -4 -0.11 0.63 -9 -3 -4 0.12 0.73 -9 3 -4 0.11 0.71 -9 -4 7 5.23 1.50 -9 -4 6 2.49 1.36 -9 4 6 4.30 1.17 -9 4 5 21.32 2.38 -9 -4 5 19.70 2.55 -9 4 5 15.58 2.17 -9 -4 4 4.81 1.48 -9 4 4 6.09 1.42 -9 4 4 5.71 1.50 -9 4 3 13.32 2.05 -9 -4 3 14.62 2.30 -9 4 3 14.34 2.23 -9 4 2 6.23 1.55 -9 -4 2 4.44 1.60 -9 4 2 5.04 1.65 -9 4 1 40.53 3.65 -9 -4 1 42.97 3.78 -9 4 1 38.45 3.56 -9 4 0 21.08 2.53 -9 -4 0 17.57 2.38 -9 4 0 17.11 2.31 -9 4 -1 17.61 2.24 -9 -4 -1 18.07 2.33 -9 4 -1 18.22 2.31 -9 4 -2 40.71 3.31 -9 -4 -2 40.28 3.38 -9 4 -3 2.50 0.97 -9 -4 -3 3.00 1.04 -9 4 -4 0.92 0.71 -9 5 7 7.96 1.28 -9 5 6 0.52 0.75 -9 5 5 8.27 1.55 -9 5 4 113.99 6.54 -9 5 3 2.18 1.07 -9 5 2 55.99 4.28 -9 5 1 2.56 1.10 -9 5 1 2.07 1.05 -9 5 0 0.31 0.89 -9 5 0 0.17 0.87 -9 5 -1 4.29 1.24 -9 5 -2 64.02 4.28 -9 5 -3 149.25 7.40 -9 5 -4 25.81 2.17 -9 6 7 7.04 1.18 -9 6 6 58.76 3.88 -9 6 5 4.82 1.38 -9 6 5 5.73 1.34 -9 6 4 16.35 2.09 -9 6 4 13.69 2.15 -9 6 3 3.60 1.35 -9 6 3 2.23 1.04 -9 6 2 2.91 1.38 -9 6 2 6.54 1.42 -9 6 1 121.08 6.78 -9 6 1 106.60 6.42 -9 6 1 123.19 7.00 -9 6 0 75.99 4.95 -9 6 0 70.27 4.72 -9 6 -1 12.38 1.79 -9 6 -2 19.62 2.14 -9 6 -3 0.22 0.77 -9 7 6 59.68 3.79 -9 7 5 17.46 2.04 -9 7 5 15.80 2.10 -9 7 4 143.76 7.46 -9 7 4 143.51 7.76 -9 7 3 1.85 1.13 -9 7 3 2.07 0.96 -9 7 2 20.16 2.37 -9 7 2 25.44 2.77 -9 7 1 9.44 1.61 -9 7 1 9.20 1.78 -9 7 1 7.97 1.55 -9 7 0 11.01 1.70 -9 7 0 12.16 1.80 -9 7 -1 6.69 1.37 -9 7 -2 5.92 1.23 -9 7 -3 44.70 3.06 -9 8 6 21.30 1.98 -9 8 5 3.38 1.09 -9 8 5 4.23 1.08 -9 8 4 3.45 1.16 -9 8 4 3.28 1.02 -9 8 3 6.53 1.48 -9 8 3 5.47 1.23 -9 8 2 2.80 1.21 -9 8 2 3.00 1.02 -9 8 1 5.65 1.27 -9 8 1 6.59 1.46 -9 8 0 7.57 1.44 -9 8 -1 8.75 1.42 -9 8 -2 30.24 2.50 -9 9 5 17.16 1.74 -9 9 4 11.78 1.54 -9 9 4 13.81 1.76 -9 9 3 24.26 2.33 -9 9 3 32.49 2.77 -9 9 2 -0.96 1.17 -9 9 2 0.24 0.66 -9 9 1 86.63 5.21 -9 9 0 2.61 1.03 -9 9 -1 17.69 1.84 -9 10 4 30.14 2.45 -9 10 3 0.90 0.77 -9 10 2 41.48 3.11 -9 10 1 -0.83 0.99 -9 10 0 55.10 3.64 -10 0 4 18.50 2.17 -10 0 3 -0.70 0.95 -10 0 2 26.16 2.61 -10 0 1 -1.10 1.04 -10 0 0 26.89 2.58 -10 0 -1 0.69 0.74 -10 -1 4 5.45 1.32 -10 1 4 3.75 1.20 -10 -1 3 23.69 2.47 -10 1 3 23.92 2.41 -10 -1 2 -0.56 0.99 -10 1 2 -0.14 0.93 -10 -1 1 -0.82 1.05 -10 1 1 -0.13 1.00 -10 -1 0 0.13 0.82 -10 1 0 0.13 0.80 -10 -1 -1 1.26 0.82 -10 1 -1 0.78 0.78 -10 -2 4 4.77 1.22 -10 2 4 3.95 1.16 -10 2 3 1.41 0.73 -10 -2 3 0.26 0.87 -10 2 3 0.88 0.92 -10 -2 2 60.26 4.02 -10 2 2 55.51 3.89 -10 -2 1 -0.91 0.93 -10 2 1 -1.00 1.05 -10 -2 0 1.09 0.87 -10 2 0 0.71 0.83 -10 3 3 0.32 0.62 -10 -3 3 -0.24 0.85 -10 3 3 0.23 0.82 -10 3 2 9.86 1.43 -10 -3 2 9.34 1.50 -10 3 2 8.79 1.48 -10 -3 1 0.24 0.74 -10 3 1 -0.45 0.85 -10 -3 0 118.44 6.11 -10 4 3 0.31 0.67 -10 4 2 69.20 4.18 -10 5 2 2.64 0.85 0 0 0 0.00 0.00 TITL i1178a_auto in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 1.54184 8.452365 18.148336 11.434432 90.0000 98.2510 90.0000 ZERR 4.00 0.000215 0.000506 0.000314 0.0000 0.0025 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H F P S UNIT 72.00 60.00 24.00 4.00 4.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 80458 _shelx_res_file ; TITL I1178A_AUTO OLEX2: imported from CIF i1178a_auto.res created by SHELXL-2018/3 at 16:26:25 on 01-Dec-2024 CELL 1.54184 8.4524 18.1483 11.4344 90 98.251 90 ZERR 4 0.0002 0.0005 0.0003 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H F P S UNIT 72 60 24 4 4 L.S. 10 PLAN 5 SIZE 0.091 0.178 0.271 TEMP -173 CONF MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.079700 2.073900 FVAR 0.44734 S1 5 0.472557 0.227739 0.321978 11.00000 0.02530 0.02342 = 0.02403 0.00322 0.00402 -0.00261 P1 4 0.325347 0.081380 0.751728 11.00000 0.02754 0.02877 = 0.02620 0.00066 0.00330 -0.00072 F6 3 0.429595 0.153600 0.779698 11.00000 0.05201 0.03108 = 0.07315 0.00125 -0.02577 -0.00707 F3 3 0.217615 0.009574 0.724724 11.00000 0.04209 0.05040 = 0.06295 0.00997 0.00491 -0.01985 F5 3 0.475152 0.040732 0.715285 11.00000 0.03850 0.06493 = 0.09849 -0.03800 0.02433 -0.00589 F1 3 0.272533 0.105866 0.620367 11.00000 0.07929 0.09838 = 0.04342 0.03507 -0.02553 -0.05327 F4 3 0.377822 0.053722 0.883072 11.00000 0.04255 0.13798 = 0.03898 0.03024 -0.00307 -0.02707 F2 3 0.174012 0.119926 0.793471 11.00000 0.03512 0.10063 = 0.11342 -0.06191 -0.00670 0.01996 C5 1 0.104265 0.082940 0.298974 11.00000 0.02494 0.02845 = 0.03283 0.00145 0.00584 -0.00185 AFIX 43 H5 2 0.028270 0.065529 0.346123 11.00000 0.03207 AFIX 0 C7 1 0.628481 0.177952 0.410989 11.00000 0.02353 0.02647 = 0.02183 -0.00118 0.00541 0.00108 C4 1 0.104844 0.054753 0.186433 11.00000 0.02724 0.02345 = 0.03336 -0.00312 -0.00055 0.00025 AFIX 43 H4 2 0.029907 0.017782 0.157169 11.00000 0.03362 AFIX 0 C1 1 0.323488 0.160423 0.272792 11.00000 0.02322 0.02385 = 0.02216 0.00219 0.00027 -0.00015 C12 1 0.769207 0.217223 0.444115 11.00000 0.02850 0.02619 = 0.02956 -0.00505 0.00738 -0.00356 AFIX 43 H12 2 0.780691 0.266254 0.417475 11.00000 0.03418 AFIX 0 C14 1 0.403531 0.261206 0.546021 11.00000 0.03026 0.01887 = 0.03271 0.00121 0.00668 -0.00241 AFIX 43 H14 2 0.461917 0.218357 0.573505 11.00000 0.03695 AFIX 0 C2 1 0.324711 0.133509 0.158734 11.00000 0.02991 0.02899 = 0.02652 0.00351 0.00618 0.00370 AFIX 43 H2 2 0.399730 0.151332 0.111099 11.00000 0.02562 AFIX 0 C6 1 0.213949 0.136410 0.343186 11.00000 0.02709 0.02959 = 0.02152 0.00132 0.00171 -0.00046 AFIX 43 H6 2 0.213792 0.156095 0.420153 11.00000 0.03677 AFIX 0 C13 1 0.387654 0.281555 0.428163 11.00000 0.02410 0.02170 = 0.03210 -0.00098 0.00383 -0.00360 C11 1 0.891593 0.182784 0.516844 11.00000 0.02534 0.03584 = 0.03107 -0.00896 0.00383 -0.00150 AFIX 43 H11 2 0.988554 0.208555 0.541217 11.00000 0.04278 AFIX 0 C3 1 0.213717 0.080073 0.116504 11.00000 0.03484 0.02900 = 0.02546 -0.00438 0.00366 0.00299 AFIX 43 H3 2 0.212555 0.060797 0.039141 11.00000 0.03454 AFIX 0 C15 1 0.332001 0.305000 0.622756 11.00000 0.03199 0.03075 = 0.03528 -0.00458 0.00946 -0.00697 AFIX 43 H15 2 0.340487 0.292018 0.703904 11.00000 0.03090 AFIX 0 C10 1 0.874609 0.110823 0.554842 11.00000 0.02972 0.03637 = 0.03010 -0.00303 0.00017 0.00740 AFIX 43 H10 2 0.959295 0.087819 0.605437 11.00000 0.03785 AFIX 0 C18 1 0.304372 0.344183 0.384957 11.00000 0.02727 0.02696 = 0.04279 0.00405 -0.00166 -0.00173 AFIX 43 H18 2 0.296378 0.357282 0.303882 11.00000 0.06602 AFIX 0 C8 1 0.608302 0.106218 0.445989 11.00000 0.02645 0.02771 = 0.03998 0.00328 0.00284 -0.00175 AFIX 43 H8 2 0.511436 0.080494 0.421077 11.00000 0.04822 AFIX 0 C17 1 0.233256 0.387051 0.463256 11.00000 0.02412 0.02244 = 0.05886 -0.00274 -0.00170 0.00142 AFIX 43 H17 2 0.174288 0.429746 0.435789 11.00000 0.04396 AFIX 0 C9 1 0.733695 0.072604 0.518751 11.00000 0.03298 0.03044 = 0.04370 0.00595 -0.00041 0.00297 AFIX 43 H9 2 0.722888 0.023202 0.543915 11.00000 0.05366 AFIX 0 C16 1 0.248159 0.367632 0.581704 11.00000 0.02508 0.02859 = 0.05718 -0.01511 0.01025 -0.00533 AFIX 43 H16 2 0.200411 0.397574 0.635155 11.00000 0.03657 AFIX 0 HKLF 4 REM I1178A_AUTO OLEX2: imported from CIF REM wR2 = 0.1580, GooF = S = 1.105, Restrained GooF = 1.105 for all data REM R1 = 0.0566 for 2782 Fo > 4sig(Fo) and 0.0636 for all 3235 data REM 250 parameters refined using 0 restraints END WGHT 0.0794 2.0801 REM Highest difference peak 1.027, deepest hole -0.756, 1-sigma level 0.082 Q1 1 0.2124 0.1544 0.7348 11.00000 0.05 1.03 Q2 1 0.3471 0.1031 0.8809 11.00000 0.05 0.83 Q3 1 0.4346 0.0206 0.7816 11.00000 0.05 0.81 Q4 1 0.4912 0.1372 0.7269 11.00000 0.05 0.54 Q5 1 0.1826 0.0414 0.7798 11.00000 0.05 0.54 ; _shelx_res_checksum 85368 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.47256(8) 0.22774(4) 0.32198(6) 0.0242(2) Uani d 1 . . P P1 0.32535(9) 0.08138(4) 0.75173(7) 0.0276(2) Uani d 1 . . F F6 0.4296(3) 0.15360(12) 0.7797(2) 0.0555(7) Uani d 1 . . F F3 0.2176(3) 0.00957(13) 0.7247(2) 0.0521(6) Uani d 1 . . F F5 0.4752(3) 0.04073(15) 0.7153(3) 0.0659(8) Uani d 1 . . F F1 0.2725(3) 0.10587(17) 0.6204(2) 0.0770(10) Uani d 1 . . F F4 0.3778(3) 0.05372(19) 0.8831(2) 0.0740(9) Uani d 1 . . F F2 0.1740(3) 0.11993(18) 0.7935(3) 0.0848(11) Uani d 1 . . C C5 0.1043(4) 0.08294(17) 0.2990(3) 0.0286(7) Uani d 1 . . H H5 0.028270 0.065529 0.346123 0.032(9) Uiso calc 1 . . C C7 0.6285(3) 0.17795(16) 0.4110(3) 0.0237(6) Uani d 1 . . C C4 0.1048(4) 0.05475(17) 0.1864(3) 0.0285(6) Uani d 1 . . H H4 0.029907 0.017782 0.157169 0.034(9) Uiso calc 1 . . C C1 0.3235(3) 0.16042(16) 0.2728(3) 0.0234(6) Uani d 1 . . C C12 0.7692(3) 0.21722(17) 0.4441(3) 0.0278(7) Uani d 1 . . H H12 0.780691 0.266254 0.417475 0.034(10) Uiso calc 1 . . C C14 0.4035(4) 0.26121(16) 0.5460(3) 0.0271(6) Uani d 1 . . H H14 0.461917 0.218357 0.573505 0.037(10) Uiso calc 1 . . C C2 0.3247(4) 0.13351(17) 0.1587(3) 0.0283(6) Uani d 1 . . H H2 0.399730 0.151332 0.111099 0.026(8) Uiso calc 1 . . C C6 0.2139(3) 0.13641(17) 0.3432(3) 0.0262(6) Uani d 1 . . H H6 0.213792 0.156095 0.420153 0.037(10) Uiso calc 1 . . C C13 0.3877(3) 0.28156(16) 0.4282(3) 0.0260(6) Uani d 1 . . C C11 0.8916(4) 0.18278(18) 0.5168(3) 0.0308(7) Uani d 1 . . H H11 0.988554 0.208555 0.541217 0.043(11) Uiso calc 1 . . C C3 0.2137(4) 0.08007(17) 0.1165(3) 0.0298(7) Uani d 1 . . H H3 0.212555 0.060797 0.039141 0.035(9) Uiso calc 1 . . C C15 0.3320(4) 0.30500(18) 0.6228(3) 0.0322(7) Uani d 1 . . H H15 0.340487 0.292018 0.703904 0.031(9) Uiso calc 1 . . C C10 0.8746(4) 0.11082(18) 0.5548(3) 0.0325(7) Uani d 1 . . H H10 0.959295 0.087819 0.605437 0.038(10) Uiso calc 1 . . C C18 0.3044(4) 0.34418(18) 0.3850(3) 0.0330(7) Uani d 1 . . H H18 0.296378 0.357282 0.303882 0.066(14) Uiso calc 1 . . C C8 0.6083(4) 0.10622(17) 0.4460(3) 0.0316(7) Uani d 1 . . H H8 0.511436 0.080494 0.421077 0.048(11) Uiso calc 1 . . C C17 0.2333(4) 0.38705(17) 0.4633(3) 0.0359(8) Uani d 1 . . H H17 0.174288 0.429746 0.435789 0.044(11) Uiso calc 1 . . C C9 0.7337(4) 0.07260(19) 0.5188(3) 0.0363(8) Uani d 1 . . H H9 0.722888 0.023202 0.543915 0.054(12) Uiso calc 1 . . C C16 0.2482(4) 0.36763(18) 0.5817(3) 0.0365(8) Uani d 1 . . H H16 0.200411 0.397574 0.635155 0.037(10) Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 0.0253(4) 0.0234(4) 0.0240(4) -0.0026(3) 0.0040(3) 0.0032(3) P1 0.0275(4) 0.0288(4) 0.0262(4) -0.0007(3) 0.0033(3) 0.0007(3) F6 0.0520(13) 0.0311(11) 0.0732(16) -0.0071(9) -0.0258(11) 0.0013(10) F3 0.0421(11) 0.0504(13) 0.0629(15) -0.0198(10) 0.0049(10) 0.0100(11) F5 0.0385(12) 0.0649(16) 0.098(2) -0.0059(11) 0.0243(13) -0.0380(15) F1 0.0793(18) 0.098(2) 0.0434(14) -0.0533(16) -0.0255(13) 0.0351(14) F4 0.0425(13) 0.138(3) 0.0390(13) -0.0271(15) -0.0031(10) 0.0302(15) F2 0.0351(12) 0.101(2) 0.113(2) 0.0200(13) -0.0067(13) -0.0619(19) C5 0.0249(14) 0.0285(15) 0.0328(17) -0.0018(12) 0.0058(12) 0.0014(12) C7 0.0235(13) 0.0265(15) 0.0218(14) 0.0011(11) 0.0054(11) -0.0012(11) C4 0.0272(14) 0.0235(14) 0.0334(17) 0.0002(12) -0.0006(12) -0.0031(12) C1 0.0232(13) 0.0238(14) 0.0222(14) -0.0001(11) 0.0003(11) 0.0022(11) C12 0.0285(15) 0.0262(15) 0.0296(16) -0.0036(12) 0.0074(13) -0.0051(12) C14 0.0303(15) 0.0189(14) 0.0327(17) -0.0024(11) 0.0067(13) 0.0012(12) C2 0.0299(15) 0.0290(15) 0.0265(15) 0.0037(12) 0.0062(12) 0.0035(12) C6 0.0271(14) 0.0296(15) 0.0215(14) -0.0005(12) 0.0017(11) 0.0013(12) C13 0.0241(14) 0.0217(14) 0.0321(17) -0.0036(11) 0.0038(12) -0.0010(12) C11 0.0253(14) 0.0358(17) 0.0311(17) -0.0015(13) 0.0038(12) -0.0090(13) C3 0.0348(16) 0.0290(16) 0.0255(16) 0.0030(13) 0.0037(13) -0.0044(12) C15 0.0320(16) 0.0307(16) 0.0353(18) -0.0070(13) 0.0095(13) -0.0046(13) C10 0.0297(15) 0.0364(18) 0.0301(17) 0.0074(13) 0.0002(13) -0.0030(13) C18 0.0273(15) 0.0270(16) 0.0428(19) -0.0017(12) -0.0017(13) 0.0040(13) C8 0.0264(15) 0.0277(16) 0.0400(18) -0.0018(12) 0.0028(13) 0.0033(13) C17 0.0241(15) 0.0224(15) 0.059(2) 0.0014(12) -0.0017(14) -0.0027(14) C9 0.0330(16) 0.0304(17) 0.044(2) 0.0030(13) -0.0004(14) 0.0060(14) C16 0.0251(15) 0.0286(16) 0.057(2) -0.0053(12) 0.0102(15) -0.0151(15) 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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 C1 S1 C7 . . 105.20(13) ? C1 S1 C13 . . 104.70(13) ? C13 S1 C7 . . 102.96(14) ? F6 P1 F3 . . 178.82(14) ? F6 P1 F2 . . 91.35(15) ? F5 P1 F6 . . 89.77(13) ? F5 P1 F3 . . 91.40(13) ? F5 P1 F4 . . 88.63(16) ? F5 P1 F2 . . 177.39(19) ? F1 P1 F6 . . 91.86(13) ? F1 P1 F3 . . 88.28(13) ? F1 P1 F5 . . 90.49(18) ? F1 P1 F4 . . 178.00(18) ? F1 P1 F2 . . 91.84(19) ? F4 P1 F6 . . 89.93(14) ? F4 P1 F3 . . 89.95(14) ? F4 P1 F2 . . 89.01(17) ? F2 P1 F3 . . 87.48(14) ? C4 C5 H5 . . 119.8 ? C4 C5 C6 . . 120.4(3) ? C6 C5 H5 . . 119.8 ? C12 C7 S1 . . 115.3(2) ? C8 C7 S1 . . 122.0(2) ? C8 C7 C12 . . 122.7(3) ? C5 C4 H4 . . 119.8 ? C3 C4 C5 . . 120.4(3) ? C3 C4 H4 . . 119.8 ? C2 C1 S1 . . 115.7(2) ? C6 C1 S1 . . 122.2(2) ? C6 C1 C2 . . 122.0(3) ? C7 C12 H12 . . 121.0 ? C11 C12 C7 . . 118.0(3) ? C11 C12 H12 . . 121.0 ? C13 C14 H14 . . 120.9 ? C13 C14 C15 . . 118.2(3) ? C15 C14 H14 . . 120.9 ? C1 C2 H2 . . 120.8 ? C3 C2 C1 . . 118.4(3) ? C3 C2 H2 . . 120.8 ? C5 C6 H6 . . 120.7 ? C1 C6 C5 . . 118.5(3) ? C1 C6 H6 . . 120.7 ? C14 C13 S1 . . 121.5(2) ? C14 C13 C18 . . 122.5(3) ? C18 C13 S1 . . 116.0(3) ? C12 C11 H11 . . 119.6 ? C12 C11 C10 . . 120.8(3) ? C10 C11 H11 . . 119.6 ? C4 C3 C2 . . 120.3(3) ? C4 C3 H3 . . 119.8 ? C2 C3 H3 . . 119.9 ? C14 C15 H15 . . 119.8 ? C16 C15 C14 . . 120.3(3) ? C16 C15 H15 . . 119.8 ? C11 C10 H10 . . 120.0 ? C9 C10 C11 . . 119.9(3) ? C9 C10 H10 . . 120.0 ? C13 C18 H18 . . 120.9 ? C17 C18 C13 . . 118.3(3) ? C17 C18 H18 . . 120.9 ? C7 C8 H8 . . 120.9 ? C7 C8 C9 . . 118.2(3) ? C9 C8 H8 . . 120.9 ? C18 C17 H17 . . 120.0 ? C18 C17 C16 . . 120.0(3) ? C16 C17 H17 . . 120.0 ? C10 C9 C8 . . 120.4(3) ? C10 C9 H9 . . 119.8 ? C8 C9 H9 . . 119.8 ? C15 C16 C17 . . 120.6(3) ? C15 C16 H16 . . 119.7 ? C17 C16 H16 . . 119.7 ? 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 C7 . 1.790(3) ? S1 C1 . 1.787(3) ? S1 C13 . 1.787(3) ? P1 F6 . 1.586(2) ? P1 F3 . 1.594(2) ? P1 F5 . 1.572(2) ? P1 F1 . 1.569(2) ? P1 F4 . 1.585(2) ? P1 F2 . 1.590(2) ? C5 H5 . 0.9500 ? C5 C4 . 1.385(4) ? C5 C6 . 1.386(4) ? C7 C12 . 1.392(4) ? C7 C8 . 1.380(4) ? C4 H4 . 0.9500 ? C4 C3 . 1.382(4) ? C1 C2 . 1.394(4) ? C1 C6 . 1.382(4) ? C12 H12 . 0.9500 ? C12 C11 . 1.380(4) ? C14 H14 . 0.9500 ? C14 C13 . 1.385(4) ? C14 C15 . 1.385(4) ? C2 H2 . 0.9500 ? C2 C3 . 1.387(4) ? C6 H6 . 0.9500 ? C13 C18 . 1.390(4) ? C11 H11 . 0.9500 ? C11 C10 . 1.390(5) ? C3 H3 . 0.9500 ? C15 H15 . 0.9500 ? C15 C16 . 1.385(5) ? C10 H10 . 0.9500 ? C10 C9 . 1.389(5) ? C18 H18 . 0.9500 ? C18 C17 . 1.387(5) ? C8 H8 . 0.9500 ? C8 C9 . 1.391(5) ? C17 H17 . 0.9500 ? C17 C16 . 1.388(5) ? C9 H9 . 0.9500 ? C16 H16 . 0.9500 ? 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 C7 C12 C11 . . . . 177.4(2) ? S1 C7 C8 C9 . . . . -177.6(3) ? S1 C1 C2 C3 . . . . 178.8(2) ? S1 C1 C6 C5 . . . . -178.7(2) ? S1 C13 C18 C17 . . . . 178.7(2) ? C5 C4 C3 C2 . . . . 0.6(5) ? C7 S1 C1 C2 . . . . -99.1(2) ? C7 S1 C1 C6 . . . . 80.8(3) ? C7 S1 C13 C14 . . . . -22.8(3) ? C7 S1 C13 C18 . . . . 157.7(2) ? C7 C12 C11 C10 . . . . 0.5(4) ? C7 C8 C9 C10 . . . . 0.2(5) ? C4 C5 C6 C1 . . . . -0.3(4) ? C1 S1 C7 C12 . . . . 170.4(2) ? C1 S1 C7 C8 . . . . -11.0(3) ? C1 S1 C13 C14 . . . . 87.0(3) ? C1 S1 C13 C18 . . . . -92.5(2) ? C1 C2 C3 C4 . . . . 0.2(4) ? C12 C7 C8 C9 . . . . 0.9(5) ? C12 C11 C10 C9 . . . . 0.5(5) ? C14 C13 C18 C17 . . . . -0.8(4) ? C14 C15 C16 C17 . . . . 0.6(5) ? C2 C1 C6 C5 . . . . 1.2(4) ? C6 C5 C4 C3 . . . . -0.6(5) ? C6 C1 C2 C3 . . . . -1.1(4) ? C13 S1 C7 C12 . . . . -80.2(2) ? C13 S1 C7 C8 . . . . 98.4(3) ? C13 S1 C1 C2 . . . . 152.7(2) ? C13 S1 C1 C6 . . . . -27.3(3) ? C13 C14 C15 C16 . . . . -0.5(4) ? C13 C18 C17 C16 . . . . 0.9(4) ? C11 C10 C9 C8 . . . . -0.9(5) ? C15 C14 C13 S1 . . . . -178.9(2) ? C15 C14 C13 C18 . . . . 0.6(4) ? C18 C17 C16 C15 . . . . -0.9(5) ? C8 C7 C12 C11 . . . . -1.3(4) ?