#------------------------------------------------------------------------------ #$Date: 2024-09-06 02:56:03 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294486 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572124.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_1572124 loop_ _publ_author_name 'Seki, Tomohiro' 'Kobayashi, Shiori' 'Ishikawa, Rintaro' 'Yano, Keigo' 'Matsuo, Takumi' 'Hayashi, Shotaro' _publ_section_title ; Preparation of intrinsically fragile bent crystals. ; _journal_issue 31 _journal_name_full 'Chemical science' _journal_page_first 12258 _journal_page_last 12263 _journal_paper_doi 10.1039/d4sc02918f _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C15 H12 F3 N O2' _chemical_formula_sum 'C15 H12 F3 N O2' _chemical_formula_weight 295.26 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-11-28 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-04-24 deposited with the CCDC. 2024-07-08 downloaded from the CCDC. ; _cell_angle_alpha 82.822(5) _cell_angle_beta 80.835(6) _cell_angle_gamma 65.136(7) _cell_formula_units_Z 2 _cell_length_a 6.6355(5) _cell_length_b 7.3234(5) _cell_length_c 15.7183(10) _cell_measurement_reflns_used 4225 _cell_measurement_temperature 173.00(10) _cell_measurement_theta_max 77.2210 _cell_measurement_theta_min 2.8600 _cell_volume 682.74(9) _computing_cell_refinement 'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.102a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 173.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 95.00 121.00 0.50 0.09 -- 108.21 57.00 0.00 52 2 \w 142.00 170.00 0.50 0.09 -- 108.21 57.00 0.00 56 3 \w 93.00 167.00 0.50 0.09 -- 108.21 19.00 0.00 148 4 \w 98.00 137.00 0.50 0.09 -- 108.21 38.00 -60.00 78 5 \w 142.00 171.00 0.50 0.09 -- 108.21 38.00 -60.00 58 6 \w 89.00 118.00 0.50 0.05 -- 47.23 125.00 0.00 58 7 \w 64.00 115.00 0.50 0.05 -- 47.23 145.00 100.00 102 8 \w 91.00 116.00 0.50 0.09 -- 108.21 145.00 100.00 50 9 \w 94.00 119.00 0.50 0.05 -- 47.23 127.00 -68.00 50 10 \w 98.00 133.00 0.50 0.09 -- 108.21 127.00 -68.00 70 11 \w 47.00 103.00 0.50 0.09 -- 108.21 -77.00 90.00 112 12 \w 67.00 103.00 0.50 0.09 -- 108.21 -77.00 30.00 72 13 \w 37.00 63.00 0.50 0.09 -- 108.21 -57.00 0.00 52 14 \w 36.00 61.00 0.50 0.09 -- 108.21 -57.00 -90.00 50 15 \w 43.00 88.00 0.50 0.09 -- 108.21 -77.00-150.00 90 16 \w 37.00 93.00 0.50 0.09 -- 108.21 -77.00-120.00 112 17 \w -20.00 24.00 0.50 0.05 -- 47.23 -19.00-150.00 88 18 \w -28.00 25.00 0.50 0.05 -- 47.23 -19.00 90.00 106 19 \w 40.00 65.00 0.50 0.09 -- 108.21 -57.00 90.00 50 20 \w 40.00 65.00 0.50 0.09 -- 108.21 -57.00 150.00 50 21 \w 45.00 70.00 0.50 0.05 -- 47.23-145.00 47.00 50 22 \w 60.00 102.00 0.50 0.09 -- 108.21-145.00 47.00 84 23 \w 77.00 102.00 0.50 0.09 -- 108.21-127.00-144.00 50 24 \w 38.00 63.00 0.50 0.05 -- 47.23-127.00-144.00 50 25 \w -25.00 27.00 0.50 0.05 -- -47.23 19.00 60.00 104 26 \w -1.00 27.00 0.50 0.05 -- -47.23 38.00 120.00 56 27 \w -42.00 -10.00 0.50 0.05 -- -47.23 38.00 120.00 64 28 \w -112.00 -39.00 0.50 0.09 -- -106.00 127.00 -68.00 146 29 \w -96.00 -45.00 0.50 0.05 -- -47.23 127.00 -68.00 102 30 \w -110.00 -33.00 0.50 0.09 -- -106.00 125.00 0.00 154 31 \w -104.00 -79.00 0.50 0.09 -- -106.00 145.00 100.00 50 32 \w -101.00 -62.00 0.50 0.05 -- -47.23 145.00 100.00 78 33 \w -60.00 -35.00 0.50 0.09 -- -106.00 57.00 -30.00 50 34 \w -65.00 -37.00 0.50 0.09 -- -106.00 57.00-120.00 56 35 \w -66.00 -41.00 0.50 0.09 -- -106.00 57.00 90.00 50 36 \w -64.00 -34.00 0.50 0.09 -- -106.00 57.00 120.00 60 37 \w -172.00 -93.00 0.50 0.09 -- -106.00 -38.00 120.00 158 38 \w -177.00-101.00 0.50 0.09 -- -106.00 -38.00 90.00 152 39 \w -177.00-149.00 0.50 0.09 -- -106.00 -38.00-120.00 56 40 \w -132.00-107.00 0.50 0.09 -- -106.00 -38.00-120.00 50 41 \w -120.00 -95.00 0.50 0.05 -- -47.23-127.00-144.00 50 42 \w -149.00-124.00 0.50 0.09 -- -106.00-127.00-144.00 50 43 \w -110.00 -60.00 0.50 0.05 -- -47.23-145.00 47.00 100 44 \w -127.00 -97.00 0.50 0.09 -- -106.00-145.00 47.00 60 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1288884000 _diffrn_orient_matrix_UB_12 -0.2242416000 _diffrn_orient_matrix_UB_13 0.0274036000 _diffrn_orient_matrix_UB_21 -0.0554677000 _diffrn_orient_matrix_UB_22 0.0507737000 _diffrn_orient_matrix_UB_23 0.0954553000 _diffrn_orient_matrix_UB_31 -0.2161579000 _diffrn_orient_matrix_UB_32 -0.0334579000 _diffrn_orient_matrix_UB_33 0.0059095000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_unetI/netI 0.0351 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.925 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 6755 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.925 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.477 _diffrn_reflns_theta_min 2.854 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.064 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59321 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.436 _exptl_crystal_description plate _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.271 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 192 _refine_ls_number_reflns 2658 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.084 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0614 _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^)+(0.1315P)^2^+0.0951P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1776 _refine_ls_wR_factor_ref 0.1873 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2303 _reflns_number_total 2658 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02918f3.cif _cod_data_source_block ffa4ch3-2wb-231128_auto _cod_depositor_comments 'Adding full bibliography for 1572123--1572125.cif.' _cod_database_code 1572124 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHONF _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Aromatic/amide H refined with riding coordinates: N006(H006), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J) 2.b Idealised Me refined as rotating group: C00L(H00A,H00C,H00G) 2.c Idealised tetrahedral OH refined as rotating group: O002(H002) ; _shelx_res_file ; TITL ffa4ch3-2wb-231128_auto_a.res in P-1 ffa4ch3-2wb-231128_auto.res created by SHELXL-2018/3 at 16:10:05 on 28-Nov-2023 REM Old TITL ffa4ch3-2wb-231128_auto_a.res in P-1 REM SHELXT solution in P-1: R1 0.162, Rweak 0.005, Alpha 0.033 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C15 F3 N O2 CELL 1.54184 6.6355 7.3234 15.7183 82.822 80.835 65.136 ZERR 2 0.0005 0.0005 0.001 0.005 0.006 0.007 LATT 1 SFAC C H F N O UNIT 30 24 6 2 4 L.S. 4 PLAN 5 TEMP -100 CONF BOND list 4 fmap 2 ACTA MORE -1 BOND $H REM REM REM WGHT 0.131500 0.095100 FVAR 0.99694 O001 5 0.139490 0.081242 0.920835 11.00000 0.02613 0.02781 = 0.03917 0.00638 -0.00202 -0.01107 O002 5 0.276013 -0.202315 1.004581 11.00000 0.02914 0.03158 = 0.03686 0.01031 -0.00029 -0.01211 AFIX 147 H002 2 0.141662 -0.159185 1.026476 11.00000 -1.50000 AFIX 0 F003 3 0.040925 0.879670 0.588037 11.00000 0.04696 0.05002 = 0.04997 0.00833 -0.00879 0.00387 F004 3 0.310378 0.721064 0.493841 11.00000 0.06923 0.07028 = 0.02878 0.00906 -0.00454 -0.00330 F005 3 0.085364 0.590088 0.555545 11.00000 0.09028 0.07273 = 0.07825 0.01534 -0.05389 -0.03441 N006 4 0.424132 0.180601 0.806657 11.00000 0.02651 0.02628 = 0.04453 0.00911 -0.00023 -0.01078 AFIX 43 H006 2 0.285157 0.193092 0.819737 11.00000 -1.20000 AFIX 0 C007 1 0.301585 -0.071612 0.942837 11.00000 0.02895 0.02396 = 0.02847 0.00017 -0.00340 -0.01399 C008 1 0.532193 -0.122659 0.903182 11.00000 0.02705 0.02305 = 0.02769 -0.00083 -0.00226 -0.01132 C009 1 0.457330 0.341019 0.755235 11.00000 0.02914 0.02172 = 0.03012 0.00186 0.00331 -0.00837 C00A 1 0.587621 0.007385 0.838125 11.00000 0.02707 0.02302 = 0.03088 -0.00150 -0.00083 -0.01108 C00B 1 0.330680 0.430122 0.687331 11.00000 0.02892 0.02750 = 0.03436 -0.00265 -0.00117 -0.00980 AFIX 43 H00B 2 0.234035 0.375742 0.673109 11.00000 -1.20000 AFIX 0 C00C 1 0.344637 0.598969 0.639923 11.00000 0.03429 0.02874 = 0.02685 0.00094 0.00021 -0.00726 C00D 1 0.703267 -0.303150 0.931189 11.00000 0.03161 0.02564 = 0.03026 0.00138 -0.00326 -0.01090 AFIX 43 H00D 2 0.665933 -0.390336 0.974462 11.00000 -1.20000 AFIX 0 C00E 1 0.600410 0.419464 0.774065 11.00000 0.03545 0.02727 = 0.03076 0.00449 -0.00536 -0.01230 AFIX 43 H00E 2 0.688118 0.359904 0.820439 11.00000 -1.20000 AFIX 0 C00F 1 0.977308 -0.227152 0.834288 11.00000 0.02624 0.03221 = 0.03604 -0.00688 0.00101 -0.01014 AFIX 43 H00F 2 1.129343 -0.261491 0.811616 11.00000 -1.20000 AFIX 0 C00G 1 0.487678 0.680915 0.657839 11.00000 0.03839 0.02733 = 0.03288 0.00509 0.00211 -0.01188 C00H 1 0.814194 -0.051019 0.804377 11.00000 0.02955 0.02684 = 0.03319 -0.00159 0.00391 -0.01234 AFIX 43 H00H 2 0.854947 0.032603 0.760256 11.00000 -1.20000 AFIX 0 C00I 1 0.922722 -0.356059 0.897422 11.00000 0.02925 0.02716 = 0.03450 -0.00048 -0.00556 -0.00622 AFIX 43 H00I 2 1.036000 -0.478870 0.916785 11.00000 -1.20000 AFIX 0 C00J 1 0.615664 0.585493 0.725056 11.00000 0.03713 0.02997 = 0.04070 0.00180 -0.00403 -0.01849 AFIX 43 H00J 2 0.717369 0.635669 0.737971 11.00000 -1.20000 AFIX 0 C00K 1 0.197504 0.695306 0.569437 11.00000 0.04633 0.04183 = 0.03726 0.00359 -0.00984 -0.01004 C00L 1 0.508816 0.864568 0.609086 11.00000 0.05728 0.03991 = 0.05447 0.01806 -0.00461 -0.02361 AFIX 137 H00A 2 0.587352 0.829620 0.551182 11.00000 -1.50000 H00C 2 0.593400 0.911234 0.640143 11.00000 -1.50000 H00G 2 0.359408 0.971974 0.604308 11.00000 -1.50000 AFIX 0 HKLF 4 REM ffa4ch3-2wb-231128_auto_a.res in P-1 REM wR2 = 0.1873, GooF = S = 1.084, Restrained GooF = 1.084 for all data REM R1 = 0.0614 for 2303 Fo > 4sig(Fo) and 0.0666 for all 2658 data REM 192 parameters refined using 0 restraints END WGHT 0.1315 0.0951 REM Highest difference peak 0.271, deepest hole -0.377, 1-sigma level 0.083 Q1 1 0.2389 0.6376 0.4989 11.00000 0.05 0.26 Q2 1 0.4392 0.9095 0.5521 11.00000 0.05 0.26 Q3 1 0.1073 0.5502 0.4783 11.00000 0.05 0.26 Q4 1 0.1219 -0.0245 0.8502 11.00000 0.05 0.25 Q5 1 0.0205 0.4933 0.6092 11.00000 0.05 0.24 ; _shelx_res_checksum 31612 _shelx_hkl_file ; 0 0 1 25.34 0.77 0 0 2 177.05 4.82 0 0 3 171.42 4.79 0 0 4 18.22 0.87 0 0 5 178.92 5.26 0 0 -6 144.92 4.68 0 0 6 137.67 4.38 0 0 -7 262.61 8.03 0 0 -8 204.77 6.71 0 0 -9 4.08 0.80 0 0 -10 147.36 5.75 0 0 -10 138.90 4.76 0 0 -11 71.75 3.01 0 0 -11 75.17 3.16 0 0 -11 77.95 4.06 0 0 -12 551.65 16.39 0 0 -12 550.93 16.22 0 0 12 583.39 17.94 0 0 13 1.54 0.77 0 0 -13 0.84 0.59 0 0 -13 1.58 1.03 0 0 -13 1.58 0.68 0 0 14 75.35 4.72 0 0 -14 73.57 3.51 0 0 -14 76.27 3.65 0 0 -14 79.08 5.00 0 0 -15 15.94 1.62 0 0 -15 14.74 1.51 0 0 -16 16.22 1.58 0 0 -16 19.55 1.80 0 0 16 21.21 2.32 0 0 -17 1.12 0.66 0 0 -17 1.91 0.83 0 0 17 1.28 1.28 0 0 -18 13.68 1.38 0 0 -19 3.38 0.71 0 1 -18 3.32 0.84 0 -1 17 58.15 3.29 0 1 -17 64.39 3.28 0 -1 16 13.31 1.94 0 1 -16 13.99 1.61 0 1 -15 77.07 3.82 0 -1 15 81.54 4.31 0 -1 14 9.32 1.71 0 1 -14 12.82 1.98 0 1 -14 12.71 1.56 0 1 -14 10.05 1.33 0 -1 14 14.86 2.25 0 1 -13 4.55 1.32 0 -1 13 4.09 1.19 0 1 -13 5.45 1.02 0 1 -13 5.56 1.06 0 -1 12 248.70 9.73 0 1 -12 239.64 8.23 0 1 -12 241.69 8.15 0 -1 11 111.07 5.36 0 1 -11 101.91 4.08 0 1 -11 99.82 4.13 0 1 -11 117.69 4.92 0 1 -10 133.70 4.82 0 -1 10 143.93 5.96 0 1 -10 153.42 5.61 0 1 -10 125.69 4.70 0 -1 9 777.19 22.62 0 -1 8 10.90 1.26 0 -1 7 165.56 5.85 0 -1 6 76.54 2.94 0 -1 6 74.01 1.68 0 1 -5 433.54 12.49 0 -1 5 455.26 12.22 0 -1 4 756.57 20.71 0 -1 3 2025.25 53.45 0 -1 2 5.13 0.53 0 -1 1 6003.87 156.60 0 -1 0 16.23 0.98 0 1 0 17.23 1.00 0 1 1 292.07 8.50 0 -1 -2 1917.53 49.90 0 -1 -3 6023.69 157.14 0 -1 -4 541.38 15.12 0 -1 -5 795.00 20.68 0 -1 -5 731.88 19.73 0 -1 -6 5.14 0.30 0 -1 -6 5.99 0.36 0 -1 -6 6.73 0.83 0 1 7 18.98 1.26 0 -1 -7 20.58 1.56 0 1 8 330.01 9.82 0 -1 -8 334.38 10.58 0 1 9 79.01 3.28 0 -1 -9 76.67 3.89 0 -1 -10 236.15 8.53 0 -1 -10 214.45 6.59 0 1 10 221.66 7.30 0 -1 -11 172.59 5.60 0 -1 -11 190.81 7.68 0 -1 -12 10.93 1.80 0 -1 -12 7.97 0.92 0 -1 -13 37.84 2.17 0 1 13 41.54 3.17 0 -1 -13 40.55 3.53 0 -1 -14 -1.67 1.79 0 1 14 0.10 0.81 0 -1 -14 -0.05 0.66 0 -1 -15 27.24 2.00 0 -1 -16 0.73 0.65 0 -1 -17 55.91 2.92 0 -1 -17 66.01 3.17 0 1 17 62.23 3.40 0 -1 -18 -0.54 0.68 0 -1 -18 -0.13 0.56 0 -1 -19 -0.36 0.58 0 2 -18 14.16 1.08 0 -2 18 0.31 0.64 0 2 -17 9.88 1.20 0 2 -16 120.85 5.01 0 -2 16 114.40 5.10 0 2 -15 25.68 2.19 0 -2 15 20.52 2.32 0 -2 14 27.24 2.67 0 2 -14 27.15 2.29 0 2 -13 241.50 8.77 0 -2 13 254.18 9.28 0 2 -13 241.05 9.19 0 2 -12 899.92 26.80 0 2 -12 993.97 27.56 0 2 -11 48.15 2.82 0 2 -11 53.03 3.23 0 2 -10 0.31 0.50 0 2 -10 0.05 0.52 0 2 -10 0.77 0.41 0 2 -9 14.39 1.30 0 -2 9 14.65 1.72 0 2 -9 13.32 1.03 0 -2 8 5.14 1.03 0 -2 7 133.89 5.55 0 -2 7 155.75 4.08 0 -2 6 81.49 2.95 0 -2 5 26.83 1.55 0 -2 4 900.66 25.82 0 -2 3 53.42 2.91 0 -2 2 1118.77 31.01 0 -2 1 40.19 2.31 0 -2 0 131.78 4.96 0 2 0 140.49 5.06 0 2 1 4.53 0.82 0 -2 -1 4.99 0.79 0 2 2 313.37 9.98 0 2 3 497.77 14.94 0 2 4 1.02 0.60 0 -2 -6 654.75 18.49 0 -2 -6 732.18 18.78 0 -2 -7 101.32 3.72 0 -2 -7 124.79 3.75 0 2 9 14.97 1.47 0 -2 -9 12.75 0.94 0 2 10 280.10 9.06 0 -2 -10 281.20 8.30 0 2 11 33.89 2.40 0 -2 -11 38.91 1.90 0 2 12 49.11 3.04 0 -2 -12 55.37 2.47 0 -2 -13 10.59 1.11 0 -2 -14 7.41 1.03 0 -2 -15 34.65 2.12 0 2 16 0.09 0.99 0 -2 -16 0.53 0.58 0 -2 -17 0.40 0.59 0 -2 -18 1.21 0.57 0 3 -16 -0.04 0.53 0 3 -15 34.86 2.38 0 3 -14 39.91 2.71 0 3 -14 35.02 1.97 0 3 -13 37.73 2.73 0 3 -12 259.98 9.50 0 3 -12 282.15 9.91 0 3 -11 43.04 2.96 0 3 -11 45.65 2.29 0 3 -10 361.53 10.59 0 3 -10 348.90 11.62 0 3 -9 5.49 0.86 0 3 -9 7.37 0.84 0 3 -9 6.86 1.14 0 3 -8 23.49 1.43 0 -3 8 22.37 2.89 0 3 -8 22.25 1.83 0 3 -8 24.34 1.61 0 3 -7 258.62 7.84 0 -3 7 275.58 10.74 0 3 -7 254.19 7.53 0 -3 6 3.70 1.24 0 -3 6 6.67 0.89 0 -3 5 179.56 7.81 0 -3 5 181.19 6.43 0 -3 4 156.70 6.88 0 -3 3 109.77 5.30 0 -3 2 731.75 21.88 0 -3 1 1.79 0.76 0 -3 0 184.07 7.32 0 3 0 217.25 7.76 0 3 1 160.80 6.39 0 -3 -1 151.36 6.22 0 3 2 168.35 6.73 0 3 3 879.49 25.90 0 3 4 184.72 7.68 0 3 5 840.83 23.22 0 -3 -5 674.22 20.43 0 -3 -6 5.20 0.80 0 3 6 9.38 1.77 0 -3 -7 62.87 2.84 0 3 7 68.78 4.62 0 -3 -8 20.93 1.42 0 3 8 17.02 2.50 0 3 9 31.85 3.45 0 3 10 96.11 6.45 0 3 10 106.14 4.58 0 3 11 127.37 7.80 0 3 11 148.42 5.81 0 3 12 48.57 3.19 0 3 12 44.93 4.65 0 3 13 1.29 1.15 0 -3 -13 1.80 0.66 0 3 13 1.51 1.03 0 -3 -13 2.05 0.75 0 -3 -14 157.16 5.77 0 -3 -14 155.84 5.52 0 -3 -15 13.51 1.34 0 3 15 13.83 2.08 0 -3 -15 14.26 1.33 0 -3 -16 5.97 0.92 0 3 16 5.71 1.36 0 -3 -16 6.08 0.93 0 -3 -17 0.45 0.54 0 -3 -17 1.13 0.57 0 -3 -18 9.78 0.87 0 -3 -18 8.55 0.85 0 -4 16 0.53 0.63 0 -4 16 17.78 1.24 0 4 -14 2.78 0.80 0 4 -13 2.36 0.74 0 4 -12 5.78 1.09 0 4 -11 0.56 0.71 0 4 -11 0.11 0.48 0 4 -10 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25.93 2.14 -6 -1 -11 14.06 1.50 -6 -1 -12 -0.14 0.58 -6 -1 -13 22.42 1.60 -6 -1 -13 29.74 1.59 -6 -1 -14 5.79 0.70 -6 -2 11 31.43 1.59 -6 -2 10 98.64 3.40 -6 -2 10 50.64 2.76 -6 -2 9 30.10 2.10 -6 -2 9 21.50 1.83 -6 -2 8 0.51 1.07 -6 -2 8 0.18 0.80 -6 -2 7 0.96 0.88 -6 -2 6 23.92 2.31 -6 -2 5 1.61 1.02 -6 -2 5 1.42 1.00 -6 -2 4 13.69 1.85 -6 -2 4 15.56 1.15 -6 -2 4 13.58 1.86 -6 -2 4 15.12 1.77 -6 -2 3 50.83 3.24 -6 -2 3 56.13 2.36 -6 -2 3 48.41 3.29 -6 -2 3 52.57 2.67 -6 -2 3 48.94 3.05 -6 -2 2 37.96 2.81 -6 -2 2 43.35 2.10 -6 -2 2 38.39 2.88 -6 -2 2 40.79 3.17 -6 -2 2 40.00 2.34 -6 -2 2 43.95 2.93 -6 -2 1 30.04 2.47 -6 -2 1 33.98 2.58 -6 -2 1 34.35 1.89 -6 -2 1 34.58 2.91 -6 -2 1 33.39 2.13 -6 -2 1 39.51 2.73 -6 -2 0 1.27 0.89 -6 -2 0 0.66 0.55 -6 -2 0 0.13 0.80 -6 -2 0 0.58 0.68 -6 -2 0 0.10 0.54 -6 -2 0 1.02 1.11 -6 -2 -1 12.40 1.54 -6 -2 -1 12.90 1.81 -6 -2 -1 12.88 1.31 -6 -2 -1 15.15 1.94 -6 -2 -2 9.55 1.40 -6 -2 -2 9.35 1.59 -6 -2 -2 12.56 1.31 -6 -2 -2 10.09 1.81 -6 -2 -3 4.88 0.81 -6 -2 -3 3.59 1.01 -6 -2 -3 3.74 0.88 -6 -2 -4 26.04 1.96 -6 -2 -4 26.29 1.64 -6 -2 -4 28.44 2.26 -6 -2 -4 25.31 2.52 -6 -2 -4 27.78 1.92 -6 -2 -4 25.08 1.87 -6 -2 -5 198.99 6.59 -6 -2 -5 180.17 5.94 -6 -2 -5 168.01 6.75 -6 -2 -5 179.46 7.67 -6 -2 -5 188.41 6.39 -6 -2 -5 182.94 6.41 -6 -2 -6 2.66 0.70 -6 -2 -6 3.82 0.91 -6 -2 -6 2.92 0.99 -6 -2 -6 2.82 1.02 -6 -2 -6 1.83 0.81 -6 -2 -6 1.54 1.49 -6 -2 -6 2.22 1.14 -6 -2 -7 17.43 1.27 -6 -2 -7 14.16 1.70 -6 -2 -7 17.27 1.48 -6 -2 -7 16.76 2.09 -6 -2 -7 15.41 1.68 -6 -2 -8 5.21 0.75 -6 -2 -8 5.48 1.22 -6 -2 -8 4.56 0.84 -6 -2 -8 5.87 1.74 -6 -2 -8 6.32 1.35 -6 -2 -9 90.30 3.19 -6 -2 -9 99.71 4.51 -6 -2 -10 173.63 6.95 -6 -2 -10 212.19 7.24 -6 -2 -11 1.13 0.79 -6 -2 -11 2.53 1.55 -6 -2 -12 6.60 1.56 -6 -2 -13 3.63 1.40 -6 -2 -13 3.96 0.96 -6 -2 -14 4.72 1.24 -6 -2 -14 5.29 0.90 -6 -2 -15 34.11 1.58 -6 -3 11 27.83 1.57 -6 -3 10 49.60 2.58 -6 -3 9 178.20 6.45 -6 -3 8 0.77 0.74 -6 -3 7 107.39 4.86 -6 -3 7 115.90 4.76 -6 -3 6 102.50 4.77 -6 -3 6 103.70 4.59 -6 -3 5 30.70 2.58 -6 -3 5 27.86 2.41 -6 -3 5 27.48 2.38 -6 -3 4 -0.22 1.06 -6 -3 4 0.15 0.78 -6 -3 4 -0.13 1.10 -6 -3 3 0.46 1.20 -6 -3 3 0.21 0.98 -6 -3 3 -0.09 0.52 -6 -3 3 0.64 0.73 -6 -3 3 0.90 1.08 -6 -3 2 1.75 1.27 -6 -3 2 1.65 1.04 -6 -3 2 1.46 0.58 -6 -3 2 1.23 0.80 -6 -3 2 2.13 1.27 -6 -3 1 3.82 1.33 -6 -3 1 3.68 1.08 -6 -3 1 3.38 0.75 -6 -3 1 2.85 0.93 -6 -3 1 4.44 1.40 -6 -3 0 53.51 2.42 -6 -3 0 47.78 2.91 -6 -3 0 49.92 2.72 -6 -3 0 59.25 3.54 -6 -3 0 50.44 3.32 -6 -3 -1 0.51 0.79 -6 -3 -1 0.97 0.67 -6 -3 -1 2.35 0.79 -6 -3 -1 1.52 1.31 -6 -3 -2 8.67 1.19 -6 -3 -2 8.63 1.19 -6 -3 -2 8.95 1.84 -6 -3 -3 14.06 1.43 -6 -3 -3 17.68 1.34 -6 -3 -3 15.99 1.58 -6 -3 -3 19.16 2.13 -6 -3 -4 9.32 1.69 -6 -3 -4 6.77 1.00 -6 -3 -4 7.19 0.93 -6 -3 -4 7.73 1.24 -6 -3 -5 46.89 2.42 -6 -3 -5 45.78 2.21 -6 -3 -5 40.01 3.17 -6 -3 -5 39.97 2.40 -6 -3 -5 42.21 2.64 -6 -3 -5 46.26 3.20 -6 -3 -6 12.32 1.16 -6 -3 -6 14.50 2.11 -6 -3 -6 12.53 1.58 -6 -3 -6 13.72 1.87 -6 -3 -7 7.53 1.55 -6 -3 -7 3.67 0.77 -6 -3 -7 6.82 1.78 -6 -3 -7 6.06 1.35 -6 -3 -8 23.14 1.48 -6 -3 -8 26.30 2.14 -6 -3 -9 1.15 1.58 -6 -3 -10 11.82 2.09 -6 -3 -11 14.10 2.16 -6 -3 -12 35.49 2.77 -6 -3 -12 35.81 2.31 -6 -3 -13 6.28 1.14 -6 -3 -14 33.63 1.91 -6 -3 -15 1.08 0.60 -6 -4 10 12.27 1.26 -6 -4 9 -0.12 0.92 -6 -4 8 14.68 1.61 -6 -4 7 73.36 3.72 -6 -4 6 103.85 4.75 -6 -4 6 89.30 4.50 -6 -4 5 102.59 4.71 -6 -4 5 84.63 4.48 -6 -4 4 38.28 2.74 -6 -4 4 36.32 2.90 -6 -4 3 1.93 1.20 -6 -4 3 2.99 1.18 -6 -4 3 2.59 1.54 -6 -4 2 5.65 1.46 -6 -4 2 7.82 1.38 -6 -4 1 10.85 1.76 -6 -4 1 8.43 1.43 -6 -4 0 10.47 1.46 -6 -4 0 13.53 2.43 -6 -4 0 14.76 1.88 -6 -4 -2 79.47 4.18 -6 -4 -2 68.92 3.43 -6 -4 -3 25.20 2.78 -6 -4 -3 34.19 3.16 -6 -4 -3 22.20 2.00 -6 -4 -3 37.62 3.76 -6 -4 -3 33.99 2.71 -6 -4 -4 52.83 3.65 -6 -4 -4 66.88 4.19 -6 -4 -4 53.06 3.16 -6 -4 -4 54.41 4.43 -6 -4 -4 64.59 3.62 -6 -4 -5 1.23 1.02 -6 -4 -5 0.50 1.66 -6 -4 -5 0.28 1.07 -6 -4 -6 6.91 1.41 -6 -4 -6 6.82 1.93 -6 -4 -6 6.83 1.40 -6 -4 -7 4.90 1.32 -6 -4 -7 0.36 1.91 -6 -4 -7 1.52 1.18 -6 -4 -8 9.63 1.51 -6 -4 -8 9.11 2.16 -6 -4 -8 11.36 1.65 -6 -4 -9 43.17 3.21 -6 -4 -9 21.42 2.05 -6 -4 -10 1.88 1.69 -6 -4 -12 7.99 1.42 -6 -4 -13 0.37 0.88 -6 -4 -14 1.48 0.80 -6 -5 9 -0.04 0.76 -6 -5 8 11.38 1.44 -6 -5 7 -0.22 0.93 -6 -5 6 0.54 0.97 -6 -5 5 11.96 1.66 -6 -5 4 114.38 4.93 -6 -5 4 100.50 4.63 -6 -5 3 16.05 1.84 -6 -5 3 20.82 2.05 -6 -5 2 37.92 2.69 -6 -5 2 43.49 2.96 -6 -5 1 5.26 1.48 -6 -5 1 2.87 1.09 -6 -5 1 3.67 1.70 -6 -5 0 425.53 13.40 -6 -5 0 373.97 12.61 -6 -5 -1 74.62 4.34 -6 -5 -1 87.11 4.67 -6 -5 -2 56.01 3.72 -6 -5 -2 56.62 3.92 -6 -5 -3 43.35 3.49 -6 -5 -3 50.41 3.61 -6 -5 -3 47.59 3.01 -6 -5 -4 14.62 2.43 -6 -5 -4 18.02 2.47 -6 -5 -4 14.78 1.73 -6 -5 -5 30.75 2.99 -6 -5 -5 30.09 2.36 -6 -5 -6 26.67 2.85 -6 -5 -6 23.56 2.27 -6 -5 -6 25.44 2.19 -6 -5 -7 1.60 0.94 -6 -5 -7 3.15 1.87 -6 -5 -7 3.70 1.40 -6 -5 -8 1.57 0.94 -6 -5 -8 1.14 1.76 -6 -5 -9 6.67 1.20 -6 -5 -11 6.80 1.45 -6 -5 -13 -0.50 1.21 -6 -5 -14 0.31 0.95 -6 -5 -15 2.91 0.74 -6 -6 8 30.02 1.76 -6 -6 7 15.39 1.47 -6 -6 7 17.46 1.61 -6 -6 6 -0.05 0.83 -6 -6 6 0.26 0.97 -6 -6 5 54.09 2.90 -6 -6 5 53.04 3.11 -6 -6 4 7.96 1.63 -6 -6 3 26.38 2.41 -6 -6 3 22.21 1.96 -6 -6 2 31.55 2.77 -6 -6 2 33.02 2.45 -6 -6 1 163.59 6.65 -6 -6 1 158.06 6.13 -6 -6 0 255.30 9.68 -6 -6 0 274.96 9.34 -6 -6 -1 101.66 5.16 -6 -6 -1 125.57 5.49 -6 -6 -2 4.78 1.72 -6 -6 -2 3.38 1.89 -6 -6 -3 145.19 6.21 -6 -6 -3 135.85 5.55 -6 -6 -4 136.55 6.18 -6 -6 -4 150.75 6.23 -6 -6 -4 137.29 5.55 -6 -6 -5 41.82 3.07 -6 -6 -5 43.05 2.70 -6 -6 -6 7.24 1.42 -6 -6 -6 9.36 1.36 -6 -6 -7 6.92 1.21 -6 -6 -8 13.64 1.49 -6 -6 -9 0.04 0.74 -6 -6 -11 23.26 2.17 -6 -6 -12 22.62 1.91 -6 -6 -13 10.30 1.31 -6 -7 6 7.05 0.94 -6 -7 5 26.44 1.80 -6 -7 4 6.87 1.18 -6 -7 3 17.23 1.71 -6 -7 2 6.08 1.06 -6 -7 2 7.67 1.34 -6 -7 1 20.55 1.97 -6 -7 1 17.70 1.65 -6 -7 0 0.89 0.83 -6 -7 0 0.88 0.97 -6 -7 0 1.40 1.11 -6 -7 -1 7.24 1.41 -6 -7 -1 8.73 1.49 -6 -7 -2 20.55 2.19 -6 -7 -2 24.60 2.30 -6 -7 -3 183.80 6.55 -6 -7 -4 38.65 2.42 -6 -7 -5 4.04 1.04 -6 -7 -6 2.71 0.94 -6 -7 -6 1.25 0.96 -6 -7 -7 2.45 0.87 -6 -7 -8 0.40 0.65 -6 -8 0 0.45 3.14 -6 -8 -1 4.21 0.88 -6 -8 -2 3.45 0.93 -6 -8 -3 -0.04 0.70 -6 -8 -4 18.58 1.46 -6 -8 -5 72.47 2.99 -6 -8 -6 0.33 0.61 -6 -8 -7 -0.57 0.54 -7 1 0 58.94 1.96 -7 1 0 64.04 2.14 -7 1 -1 1.20 0.33 -7 1 -2 0.23 0.27 -7 1 -3 3.35 0.38 -7 1 -4 0.67 0.24 -7 1 -4 0.55 0.28 -7 1 -5 1.64 0.25 -7 1 -5 1.53 0.30 -7 0 5 0.02 0.23 -7 0 4 2.84 0.48 -7 0 3 0.43 0.38 -7 0 2 51.93 2.30 -7 0 2 64.07 2.29 -7 0 1 25.98 1.52 -7 0 1 29.66 1.32 -7 0 1 30.71 1.52 -7 0 0 18.71 1.30 -7 0 0 20.12 1.11 -7 0 0 20.55 1.28 -7 0 -1 175.48 5.56 -7 0 -2 19.83 1.27 -7 0 -3 29.44 1.38 -7 0 -4 40.08 1.65 -7 0 -4 39.54 1.84 -7 0 -5 21.02 1.06 -7 0 -5 20.38 1.21 -7 0 -6 2.52 0.41 -7 0 -6 2.38 0.46 -7 0 -7 15.47 0.77 -7 -1 7 0.23 0.26 -7 -1 5 1.51 0.51 -7 -1 4 0.60 0.51 -7 -1 3 6.25 0.91 -7 -1 2 22.51 1.59 -7 -1 2 23.35 1.24 -7 -1 2 20.77 1.39 -7 -1 1 -0.18 0.46 -7 -1 1 0.04 0.58 -7 -1 1 -0.36 0.52 -7 -1 0 26.92 1.76 -7 -1 0 28.90 1.50 -7 -1 0 27.84 1.71 -7 -1 -1 7.87 1.03 -7 -1 -1 9.28 1.03 -7 -1 -2 5.39 0.92 -7 -1 -2 4.66 0.82 -7 -1 -3 67.56 2.97 -7 -1 -3 67.26 2.62 -7 -1 -4 51.88 2.16 -7 -1 -5 8.13 0.78 -7 -1 -5 7.93 0.91 -7 -1 -6 0.95 0.41 -7 -1 -6 0.65 0.48 -7 -1 -7 0.05 0.31 -7 -1 -8 3.21 0.43 -7 -1 -10 0.29 0.52 -7 -1 -11 0.65 0.44 -7 -2 7 7.77 0.73 -7 -2 6 26.11 1.53 -7 -2 5 0.96 0.54 -7 -2 4 0.48 0.56 -7 -2 3 0.30 0.60 -7 -2 2 25.10 1.76 -7 -2 2 26.99 1.45 -7 -2 1 16.88 1.49 -7 -2 1 17.81 1.22 -7 -2 0 3.73 0.70 -7 -2 0 3.46 0.79 -7 -2 0 3.82 0.82 -7 -2 -1 -0.17 0.62 -7 -2 -1 0.08 0.59 -7 -2 -2 21.32 1.59 -7 -2 -2 19.12 1.56 -7 -2 -3 0.18 0.54 -7 -2 -3 0.24 0.60 -7 -2 -4 0.03 0.51 -7 -2 -4 0.49 0.53 -7 -2 -5 6.49 0.81 -7 -2 -5 6.29 0.95 -7 -2 -6 15.80 1.13 -7 -2 -7 1.11 0.45 -7 -2 -8 0.71 0.75 -7 -2 -9 19.14 1.48 -7 -2 -10 111.57 3.93 -7 -2 -11 52.50 2.23 -7 -3 6 12.61 1.33 -7 -3 5 0.18 0.75 -7 -3 4 3.06 0.96 -7 -3 3 1.13 0.89 -7 -3 3 1.20 1.04 -7 -3 2 2.22 0.92 -7 -3 2 2.78 1.19 -7 -3 1 32.19 2.02 -7 -3 1 45.46 2.93 -7 -3 0 13.52 1.31 -7 -3 0 15.00 1.21 -7 -3 -1 63.70 2.88 -7 -3 -2 30.97 1.86 -7 -3 -3 33.09 1.82 -7 -3 -4 5.91 0.87 -7 -3 -5 4.39 0.76 -7 -3 -6 21.13 1.40 -7 -3 -7 8.53 1.22 -7 -3 -8 5.37 1.16 -7 -3 -9 128.43 4.68 -7 -3 -10 108.61 4.07 -7 -4 7 22.13 1.49 -7 -4 6 116.50 4.36 -7 -4 5 14.20 1.42 -7 -4 5 16.20 1.62 -7 -4 4 34.40 2.26 -7 -4 4 40.38 2.55 -7 -4 3 3.23 1.24 -7 -4 2 7.43 1.52 -7 -4 1 5.62 1.66 -7 -4 0 78.51 4.06 -7 -4 0 61.11 3.76 -7 -4 -1 16.24 2.25 -7 -4 -3 37.03 2.86 -7 -4 -4 5.68 1.49 -7 -4 -5 15.71 1.86 -7 -4 -6 0.91 1.00 -7 -4 -7 2.25 1.00 -7 -4 -8 12.38 1.47 -7 -4 -9 -0.36 1.21 -7 -4 -10 0.43 1.05 -7 -5 6 15.12 1.39 -7 -5 5 6.75 1.19 -7 -5 4 0.25 1.00 -7 -5 2 1.16 1.07 -7 -5 1 1.14 1.07 -7 -5 0 0.80 1.11 -7 -5 -1 1.45 1.47 -7 -5 -2 7.79 1.81 -7 -5 -3 20.69 2.16 -7 -5 -4 42.93 2.94 -7 -5 -5 18.03 1.97 -7 -5 -6 0.24 0.98 -7 -5 -7 2.17 1.05 -7 -5 -8 20.56 2.07 -7 -5 -9 0.17 1.25 -7 -5 -10 1.58 1.17 -7 -5 -11 1.54 1.08 -7 -5 -12 1.78 0.89 -7 -6 3 0.23 0.94 -7 -6 2 79.44 3.75 -7 -6 1 2.48 1.08 -7 -6 1 2.91 1.23 -7 -6 0 0.99 0.93 -7 -6 0 -0.23 1.19 -7 -6 -1 0.75 0.94 -7 -6 -1 0.18 1.21 -7 -6 -2 8.79 1.71 -7 -6 -3 7.94 1.46 -7 -6 -4 15.29 1.73 -7 -6 -5 12.11 1.57 -7 -6 -6 0.40 0.86 -7 -6 -7 2.09 0.91 -7 -6 -8 0.26 0.70 -7 -6 -8 0.86 1.21 -7 -6 -9 0.07 1.13 -7 -7 2 0.81 0.73 -7 -7 0 39.81 2.26 -7 -7 -1 29.44 2.03 -7 -7 -4 132.98 4.95 -7 -7 -5 53.45 2.69 -7 -7 -6 2.04 0.84 -7 -7 -7 13.43 1.20 0 0 0 0.00 0.00 TITL FFA4CH3-2WB-231128_auto in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 6.635484 7.323406 15.718317 82.8223 80.8351 65.1358 ZERR 10.00 0.000452 0.000471 0.001030 0.0053 0.0056 0.0065 LATT 1 SFAC C H N O F UNIT 10.00 10.00 10.00 10.00 10.00 REM CrysAlisPro recorded range (K): Min=173.0; max=173.0; aver:173.0 TEMP -100 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 56573 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.057 _oxdiff_exptl_absorpt_empirical_full_min 0.445 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O001 O 0.13949(19) 0.08124(17) 0.92083(8) 0.0320(3) Uani 1 1 d . . . . . O002 O 0.27601(19) -0.20232(17) 1.00458(8) 0.0342(3) Uani 1 1 d . . . . . H002 H 0.141662 -0.159185 1.026476 0.051 Uiso 1 1 calc R U . . . F003 F 0.0409(2) 0.87967(19) 0.58804(9) 0.0578(4) Uani 1 1 d . . . . . F004 F 0.3104(2) 0.7211(2) 0.49384(8) 0.0661(5) Uani 1 1 d . . . . . F005 F 0.0854(3) 0.5901(2) 0.55555(11) 0.0767(5) Uani 1 1 d . . . . . N006 N 0.4241(2) 0.1806(2) 0.80666(10) 0.0340(4) Uani 1 1 d . . . . . H006 H 0.285157 0.193092 0.819737 0.041 Uiso 1 1 calc R U . . . C007 C 0.3016(3) -0.0716(2) 0.94284(10) 0.0262(4) Uani 1 1 d . . . . . C008 C 0.5322(3) -0.1227(2) 0.90318(10) 0.0258(4) Uani 1 1 d . . . . . C009 C 0.4573(3) 0.3410(2) 0.75524(11) 0.0288(4) Uani 1 1 d . . . . . C00A C 0.5876(3) 0.0074(2) 0.83812(11) 0.0270(4) Uani 1 1 d . . . . . C00B C 0.3307(3) 0.4301(2) 0.68733(12) 0.0311(4) Uani 1 1 d . . . . . H00B H 0.234035 0.375742 0.673109 0.037 Uiso 1 1 calc R U . . . C00C C 0.3446(3) 0.5990(2) 0.63992(11) 0.0326(4) Uani 1 1 d . . . . . C00D C 0.7033(3) -0.3032(2) 0.93119(11) 0.0298(4) Uani 1 1 d . . . . . H00D H 0.665933 -0.390336 0.974462 0.036 Uiso 1 1 calc R U . . . C00E C 0.6004(3) 0.4195(2) 0.77406(12) 0.0318(4) Uani 1 1 d . . . . . H00E H 0.688118 0.359904 0.820439 0.038 Uiso 1 1 calc R U . . . C00F C 0.9773(3) -0.2272(2) 0.83429(12) 0.0322(4) Uani 1 1 d . . . . . H00F H 1.129343 -0.261491 0.811616 0.039 Uiso 1 1 calc R U . . . C00G C 0.4877(3) 0.6809(2) 0.65784(12) 0.0348(4) Uani 1 1 d . . . . . C00H C 0.8142(3) -0.0510(2) 0.80438(12) 0.0305(4) Uani 1 1 d . . . . . H00H H 0.854947 0.032603 0.760256 0.037 Uiso 1 1 calc R U . . . C00I C 0.9227(3) -0.3561(2) 0.89742(12) 0.0321(4) Uani 1 1 d . . . . . H00I H 1.036000 -0.478870 0.916785 0.038 Uiso 1 1 calc R U . . . C00J C 0.6157(3) 0.5855(3) 0.72506(13) 0.0347(4) Uani 1 1 d . . . . . H00J H 0.717369 0.635669 0.737971 0.042 Uiso 1 1 calc R U . . . C00K C 0.1975(3) 0.6953(3) 0.56944(13) 0.0445(5) Uani 1 1 d . . . . . C00L C 0.5088(4) 0.8646(3) 0.60909(16) 0.0515(6) Uani 1 1 d . . . . . H00A H 0.587352 0.829620 0.551182 0.077 Uiso 1 1 calc R U . . . H00C H 0.593400 0.911234 0.640143 0.077 Uiso 1 1 calc R U . . . H00G H 0.359408 0.971974 0.604308 0.077 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O001 0.0261(6) 0.0278(6) 0.0392(7) 0.0064(5) -0.0020(5) -0.0111(5) O002 0.0291(6) 0.0316(6) 0.0369(7) 0.0103(5) -0.0003(5) -0.0121(5) F003 0.0470(7) 0.0500(7) 0.0500(8) 0.0083(6) -0.0088(6) 0.0039(5) F004 0.0692(9) 0.0703(9) 0.0288(7) 0.0091(6) -0.0045(6) -0.0033(7) F005 0.0903(12) 0.0727(10) 0.0782(11) 0.0153(8) -0.0539(9) -0.0344(9) N006 0.0265(7) 0.0263(7) 0.0445(9) 0.0091(6) -0.0002(6) -0.0108(6) C007 0.0290(8) 0.0240(7) 0.0285(8) 0.0002(6) -0.0034(6) -0.0140(6) C008 0.0270(8) 0.0231(7) 0.0277(9) -0.0008(6) -0.0023(7) -0.0113(6) C009 0.0291(8) 0.0217(7) 0.0301(9) 0.0019(6) 0.0033(6) -0.0084(6) C00A 0.0271(8) 0.0230(7) 0.0309(8) -0.0015(6) -0.0008(6) -0.0111(6) C00B 0.0289(8) 0.0275(8) 0.0344(9) -0.0026(6) -0.0012(7) -0.0098(6) C00C 0.0343(9) 0.0287(8) 0.0268(9) 0.0009(6) 0.0002(7) -0.0073(7) C00D 0.0316(8) 0.0256(7) 0.0303(9) 0.0014(6) -0.0033(6) -0.0109(6) C00E 0.0355(9) 0.0273(8) 0.0308(9) 0.0045(6) -0.0054(7) -0.0123(6) C00F 0.0262(8) 0.0322(8) 0.0360(9) -0.0069(7) 0.0010(7) -0.0101(6) C00G 0.0384(9) 0.0273(8) 0.0329(9) 0.0051(7) 0.0021(7) -0.0119(7) C00H 0.0295(8) 0.0268(8) 0.0332(9) -0.0016(6) 0.0039(7) -0.0123(6) C00I 0.0292(8) 0.0272(8) 0.0345(9) -0.0005(6) -0.0056(7) -0.0062(6) C00J 0.0371(9) 0.0300(8) 0.0407(10) 0.0018(7) -0.0040(7) -0.0185(7) C00K 0.0463(11) 0.0418(10) 0.0373(11) 0.0036(8) -0.0098(8) -0.0100(8) C00L 0.0573(13) 0.0399(10) 0.0545(13) 0.0181(9) -0.0046(10) -0.0236(9) 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C007 O002 H002 109.5 . . ? C009 N006 H006 116.8 . . ? C00A N006 H006 116.8 . . ? C00A N006 C009 126.39(14) . . ? O001 C007 O002 121.36(14) . . ? O001 C007 C008 123.72(14) . . ? O002 C007 C008 114.92(13) . . ? C00A C008 C007 121.50(14) . . ? C00D C008 C007 119.18(14) . . ? C00D C008 C00A 119.31(15) . . ? C00B C009 N006 118.53(15) . . ? C00E C009 N006 122.12(16) . . ? C00E C009 C00B 119.21(15) . . ? N006 C00A C008 120.93(14) . . ? N006 C00A C00H 121.04(15) . . ? C00H C00A C008 117.97(14) . . ? C009 C00B H00B 119.9 . . ? C009 C00B C00C 120.22(16) . . ? C00C C00B H00B 119.9 . . ? C00B C00C C00G 121.55(16) . . ? C00B C00C C00K 118.32(17) . . ? C00G C00C C00K 120.11(16) . . ? C008 C00D H00D 119.2 . . ? C00I C00D C008 121.52(16) . . ? C00I C00D H00D 119.2 . . ? C009 C00E H00E 120.1 . . ? C009 C00E C00J 119.84(16) . . ? C00J C00E H00E 120.1 . . ? C00H C00F H00F 119.5 . . ? C00H C00F C00I 120.97(16) . . ? C00I C00F H00F 119.5 . . ? C00C C00G C00L 123.94(17) . . ? C00J C00G C00C 116.75(15) . . ? C00J C00G C00L 119.31(18) . . ? C00A C00H H00H 119.5 . . ? C00F C00H C00A 121.08(16) . . ? C00F C00H H00H 119.5 . . ? C00D C00I C00F 119.13(15) . . ? C00D C00I H00I 120.4 . . ? C00F C00I H00I 120.4 . . ? C00E C00J C00G 122.39(16) . . ? C00E C00J H00J 118.8 . . ? C00G C00J H00J 118.8 . . ? F003 C00K C00C 112.05(17) . . ? F004 C00K F003 105.81(16) . . ? F004 C00K C00C 113.04(17) . . ? F005 C00K F003 105.56(18) . . ? F005 C00K F004 107.02(18) . . ? F005 C00K C00C 112.79(17) . . ? C00G C00L H00A 109.5 . . ? C00G C00L H00C 109.5 . . ? C00G C00L H00G 109.5 . . ? H00A C00L H00C 109.5 . . ? H00A C00L H00G 109.5 . . ? H00C C00L H00G 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O001 C007 1.2405(19) . ? O002 H002 0.8400 . ? O002 C007 1.319(2) . ? F003 C00K 1.345(2) . ? F004 C00K 1.337(3) . ? F005 C00K 1.331(3) . ? N006 H006 0.8800 . ? N006 C009 1.416(2) . ? N006 C00A 1.374(2) . ? C007 C008 1.464(2) . ? C008 C00A 1.421(2) . ? C008 C00D 1.408(2) . ? C009 C00B 1.386(2) . ? C009 C00E 1.382(3) . ? C00A C00H 1.409(2) . ? C00B H00B 0.9500 . ? C00B C00C 1.392(2) . ? C00C C00G 1.395(3) . ? C00C C00K 1.499(3) . ? C00D H00D 0.9500 . ? C00D C00I 1.372(2) . ? C00E H00E 0.9500 . ? C00E C00J 1.388(2) . ? C00F H00F 0.9500 . ? C00F C00H 1.376(2) . ? C00F C00I 1.395(3) . ? C00G C00J 1.389(3) . ? C00G C00L 1.511(2) . ? C00H H00H 0.9500 . ? C00I H00I 0.9500 . ? C00J H00J 0.9500 . ? C00L H00A 0.9800 . ? C00L H00C 0.9800 . ? C00L H00G 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O001 C007 C008 C00A 3.0(3) . . . . ? O001 C007 C008 C00D -178.07(15) . . . . ? O002 C007 C008 C00A -177.49(14) . . . . ? O002 C007 C008 C00D 1.5(2) . . . . ? N006 C009 C00B C00C 174.55(14) . . . . ? N006 C009 C00E C00J -175.67(15) . . . . ? N006 C00A C00H C00F -178.28(16) . . . . ? C007 C008 C00A N006 -3.8(3) . . . . ? C007 C008 C00A C00H 178.84(14) . . . . ? C007 C008 C00D C00I -178.64(15) . . . . ? C008 C00A C00H C00F -0.9(3) . . . . ? C008 C00D C00I C00F 0.4(3) . . . . ? C009 N006 C00A C008 166.83(16) . . . . ? C009 N006 C00A C00H -15.9(3) . . . . ? C009 C00B C00C C00G 1.2(3) . . . . ? C009 C00B C00C C00K -177.51(15) . . . . ? C009 C00E C00J C00G 1.5(3) . . . . ? C00A N006 C009 C00B 139.41(18) . . . . ? C00A N006 C009 C00E -44.9(2) . . . . ? C00A C008 C00D C00I 0.3(3) . . . . ? C00B C009 C00E C00J 0.0(3) . . . . ? C00B C00C C00G C00J 0.2(3) . . . . ? C00B C00C C00G C00L -179.56(17) . . . . ? C00B C00C C00K F003 112.37(19) . . . . ? C00B C00C C00K F004 -128.17(19) . . . . ? C00B C00C C00K F005 -6.6(3) . . . . ? C00C C00G C00J C00E -1.5(3) . . . . ? C00D C008 C00A N006 177.29(15) . . . . ? C00D C008 C00A C00H -0.1(2) . . . . ? C00E C009 C00B C00C -1.3(2) . . . . ? C00G C00C C00K F003 -66.4(2) . . . . ? C00G C00C C00K F004 53.1(2) . . . . ? C00G C00C C00K F005 174.69(18) . . . . ? C00H C00F C00I C00D -1.4(3) . . . . ? C00I C00F C00H C00A 1.7(3) . . . . ? C00K C00C C00G C00J 178.85(16) . . . . ? C00K C00C C00G C00L -0.9(3) . . . . ? C00L C00G C00J C00E 178.24(17) . . . . ?