#------------------------------------------------------------------------------ #$Date: 2024-06-13 01:12:39 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292318 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571808.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_1571808 loop_ _publ_author_name 'Zhang, Jingxian' 'Sun, Tao' 'Wang, Kangmin' 'Hu, Ruike' 'Zhou, Chunlin' 'Ge, Haibo' 'Li, Bijin' _publ_section_title ; Rh(III)-Catalyzed Build-Up Fused Heterocyclic Cations: Facile Access to White-Light-Emitting Materials ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02188F _journal_year 2024 _chemical_formula_moiety '2(F3 Sb0.5), C39 H26 N O' _chemical_formula_sum 'C39 H26 F6 N O Sb' _chemical_formula_weight 760.36 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-07-04 _audit_creation_method ; Olex2 1.5 (compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410) ; _audit_update_record ; 2023-10-03 deposited with the CCDC. 2024-06-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.9020(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.2592(2) _cell_length_b 12.03160(10) _cell_length_c 18.0659(2) _cell_measurement_reflns_used 11648 _cell_measurement_temperature 250.01(10) _cell_measurement_theta_max 70.4060 _cell_measurement_theta_min 2.9750 _cell_volume 3219.61(6) _computing_cell_refinement 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.117a (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 250.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0892 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 -20.00 17.00 1.00 1.00 -- 0.00 57.00 -90.00 37 2 \w 27.00 68.00 1.00 1.00 -- 0.00 57.00 150.00 41 3 \w 26.00 60.00 1.00 1.00 -- 0.00 57.00 -90.00 34 4 \w 23.00 102.00 1.00 1.00 -- 54.00-125.00 90.00 79 5 \w 37.00 93.00 1.00 1.00 -- 54.00 57.00 0.00 56 6 \w 66.00 115.00 1.00 1.00 -- 54.00 57.00 30.00 49 7 \w 9.00 71.00 1.00 1.00 -- 54.00 -57.00 120.00 62 8 \w 31.00 80.00 1.00 1.00 -- 54.00-125.00 -30.00 49 9 \w 79.00 130.00 1.00 1.00 -- 108.00 -63.00 -30.00 51 10 \w 100.00 136.00 1.00 1.00 -- 108.00 50.00-120.00 36 11 \w 44.00 73.00 1.00 1.00 -- 108.00 -50.00-180.00 29 12 \w 96.00 122.00 1.00 1.00 -- 108.00 -50.00-180.00 26 13 \w 91.00 177.00 1.00 1.00 -- 108.00 38.00 90.00 86 14 \w 36.00 139.00 1.00 1.00 -- 108.00 -25.00 120.00 103 15 \w 87.00 153.00 1.00 1.00 -- 108.00 63.00 -30.00 66 16 \w 85.00 111.00 1.00 1.00 -- 108.00-111.00-150.00 26 17 \w 42.00 68.00 1.00 1.00 -- 108.00-111.00-150.00 26 18 \w 141.00 173.00 1.00 1.00 -- 108.00 63.00 30.00 32 19 \w 87.00 137.00 1.00 1.00 -- 108.00 63.00 30.00 50 20 \w 117.00 143.00 1.00 1.00 -- 108.00 111.00-120.00 26 21 \w 61.00 137.00 1.00 1.00 -- 108.00 -77.00 150.00 76 22 \w 104.00 158.00 1.00 1.00 -- 108.00 50.00 0.00 54 23 \w 104.00 129.00 1.00 1.00 -- 108.00 -63.00 120.00 25 24 \w 66.00 91.00 1.00 1.00 -- 108.00-111.00-120.00 25 25 \w 70.00 102.00 1.00 1.00 -- 108.00-111.00 30.00 32 26 \w 61.00 129.00 1.00 1.00 -- 108.00 -63.00-120.00 68 27 \w 95.00 126.00 1.00 1.00 -- 108.00 -91.00-150.00 31 28 \w 42.00 67.00 1.00 1.00 -- 108.00-111.00 -90.00 25 29 \w 75.00 100.00 1.00 1.00 -- 108.00-111.00 -60.00 25 30 \w 92.00 118.00 1.00 1.00 -- 108.00 -63.00 30.00 26 31 \w 87.00 112.00 1.00 1.00 -- 108.00-111.00 90.00 25 32 \w 56.00 82.00 1.00 1.00 -- 108.00 -50.00-150.00 26 33 \w 137.00 168.00 1.00 1.00 -- 108.00 0.00 30.00 31 34 \w 71.00 97.00 1.00 1.00 -- 108.00 0.00 30.00 26 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0896652000 _diffrn_orient_matrix_UB_12 0.0399708000 _diffrn_orient_matrix_UB_13 0.0158197000 _diffrn_orient_matrix_UB_21 0.0453522000 _diffrn_orient_matrix_UB_22 0.1099832000 _diffrn_orient_matrix_UB_23 0.0321956000 _diffrn_orient_matrix_UB_31 -0.0268600000 _diffrn_orient_matrix_UB_32 0.0520144000 _diffrn_orient_matrix_UB_33 -0.0801739000 _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 0.0260 _diffrn_reflns_av_unetI/netI 0.0241 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 20747 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.569 _diffrn_reflns_theta_min 2.983 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.391 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.58894 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear reddish red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.569 _exptl_crystal_description block _exptl_crystal_F_000 1520 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.23 _refine_diff_density_max 1.412 _refine_diff_density_min -1.744 _refine_diff_density_rms 0.067 _refine_ls_extinction_coef 0.00115(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 454 _refine_ls_number_reflns 6179 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0445 _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^)+(0.0560P)^2^+3.9253P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1144 _refine_ls_wR_factor_ref 0.1190 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5595 _reflns_number_total 6179 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 20230703-zjx-61031-250k_a.res in P2/c 20230703-zjx-61031-250k.res created by SHELXL-2018/3 at 14:52:03 on 04-Jul-2023 REM Old TITL 20230703-zjx-61031-250k_a.res in P2/c REM SHELXT solution in P2/c: R1 0.231, Rweak 0.032, Alpha 0.047 REM 0.695 for 316 systematic absences, Orientation as input REM Formula found by SHELXT: C44 F3 N O Sb CELL 1.54184 15.2592 12.0316 18.0659 90 103.902 90 ZERR 4 0.0002 0.0001 0.0002 0 0.001 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H F N O Sb UNIT 156 104 24 4 4 4 L.S. 30 PLAN 30 TEMP -23 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.056000 3.925300 EXTI 0.001155 FVAR 0.33235 0.50835 SB01 6 0.000000 0.464930 0.250000 10.50000 0.04985 0.07209 = 0.05631 0.00000 0.00747 0.00000 SB02 6 0.500000 0.939606 0.250000 10.50000 0.11273 0.03404 = 0.11621 0.00000 0.08396 0.00000 O003 5 0.305713 0.340250 0.322841 11.00000 0.08150 0.02819 = 0.05369 0.00200 0.03395 0.00421 N004 4 0.284979 0.573697 0.325757 11.00000 0.04007 0.02940 = 0.03973 -0.00125 0.01170 0.00098 F005 3 0.583516 1.049625 0.243986 11.00000 0.07635 0.06367 = 0.12236 0.02158 0.04685 0.00398 C006 1 0.227339 0.554338 0.438823 11.00000 0.03689 0.03308 = 0.04024 -0.00126 0.00899 -0.00007 C007 1 0.276869 0.391323 0.380296 11.00000 0.04646 0.03203 = 0.04200 -0.00161 0.01372 0.00164 C008 1 0.173477 0.720679 0.498741 11.00000 0.05400 0.03402 = 0.04386 0.00046 0.01437 0.00867 C009 1 0.263338 0.506594 0.380848 11.00000 0.03710 0.03184 = 0.03930 0.00026 0.00934 0.00093 C00A 1 0.326531 0.521493 0.270810 11.00000 0.04019 0.03405 = 0.03799 -0.00192 0.01046 0.00186 C00B 1 0.333935 0.406386 0.271122 11.00000 0.04958 0.03341 = 0.04186 0.00154 0.01400 0.00267 C00C 1 0.402071 0.410314 0.164035 11.00000 0.04033 0.04153 = 0.03781 -0.00155 0.00728 0.00456 C00D 1 0.211289 0.483988 0.496699 11.00000 0.04759 0.03518 = 0.04161 -0.00011 0.01360 -0.00001 AFIX 43 H00D 2 0.190235 0.515213 0.536889 11.00000 -1.20000 AFIX 0 C00E 1 0.225542 0.370961 0.496073 11.00000 0.04724 0.03584 = 0.04167 0.00174 0.01096 -0.00298 C00F 1 0.438994 0.350611 0.106033 11.00000 0.03894 0.04531 = 0.04219 -0.00516 0.00830 0.00205 C00G 1 0.209841 0.670802 0.436984 11.00000 0.03609 0.03347 = 0.04298 -0.00253 0.00847 0.00125 C00H 1 0.370029 0.351834 0.218244 11.00000 0.05524 0.03226 = 0.04394 -0.00095 0.01370 0.00664 AFIX 43 H00H 2 0.372974 0.273790 0.218933 11.00000 -1.20000 AFIX 0 C00I 1 0.205233 0.854260 0.366509 11.00000 0.04925 0.03245 = 0.04564 -0.00115 0.01461 0.00547 C00J 1 0.258757 0.325591 0.436292 11.00000 0.05596 0.02930 = 0.04644 0.00127 0.01377 -0.00016 AFIX 43 H00J 2 0.268620 0.248574 0.434974 11.00000 -1.20000 AFIX 0 F00K 3 0.113555 0.466606 0.230872 11.00000 0.06261 0.18747 = 0.12529 0.00792 0.03133 -0.02751 C00L 1 0.228440 0.733751 0.378207 11.00000 0.04200 0.03043 = 0.04667 0.00014 0.01101 0.00308 C00M 1 0.267381 0.682594 0.324531 11.00000 0.04467 0.02959 = 0.04664 0.00400 0.01272 0.00261 AFIX 43 H00M 2 0.281781 0.726437 0.286037 11.00000 -1.20000 AFIX 0 C00N 1 0.396788 0.526302 0.165575 11.00000 0.04882 0.04064 = 0.04662 0.00376 0.01812 0.00107 AFIX 43 H00N 2 0.419357 0.567985 0.130227 11.00000 -1.20000 AFIX 0 C00O 1 0.204543 0.296714 0.554793 11.00000 0.06775 0.03773 = 0.04404 0.00252 0.01639 -0.00380 C00P 1 0.268562 0.930948 0.355189 11.00000 0.05949 0.03388 = 0.06092 -0.00124 0.02573 0.00390 AFIX 43 H00P 2 0.328293 0.908162 0.358444 11.00000 -1.20000 AFIX 0 C00Q 1 0.359361 0.581157 0.217553 11.00000 0.05017 0.03443 = 0.05062 0.00071 0.01798 0.00220 AFIX 43 H00Q 2 0.356089 0.659180 0.216891 11.00000 -1.20000 AFIX 0 C00R 1 0.435878 0.398294 0.035173 11.00000 0.04388 0.05492 = 0.04254 -0.00224 0.01211 0.00059 AFIX 43 H00R 2 0.413632 0.470982 0.025077 11.00000 -1.20000 AFIX 0 C00S 1 0.244352 1.041333 0.339053 11.00000 0.08408 0.03331 = 0.06364 -0.00111 0.02813 -0.00186 AFIX 43 H00S 2 0.287613 1.092742 0.331188 11.00000 -1.20000 AFIX 0 F00T 3 0.540213 0.940940 0.355577 11.00000 0.19208 0.12823 = 0.12611 0.06211 0.08628 0.04900 C00U 1 0.227610 0.790625 0.552120 11.00000 0.07383 0.04112 = 0.05719 -0.00892 0.00698 0.00566 AFIX 43 H00U 2 0.284844 0.812553 0.546650 11.00000 -1.20000 AFIX 0 C00V 1 0.465103 0.340136 -0.020699 11.00000 0.05239 0.07578 = 0.04525 -0.00753 0.01661 -0.00428 AFIX 43 H00V 2 0.462321 0.373481 -0.068263 11.00000 -1.20000 AFIX 0 C00W 1 0.117474 0.889352 0.362058 11.00000 0.05069 0.04243 = 0.07162 0.00408 0.01740 0.00803 AFIX 43 H00W 2 0.073812 0.838322 0.369653 11.00000 -1.20000 AFIX 0 C00X 1 0.474501 0.243759 0.119526 11.00000 0.06126 0.05376 = 0.05060 -0.00261 0.01586 0.01194 AFIX 43 H00X 2 0.478520 0.210323 0.167252 11.00000 -1.20000 AFIX 0 F00Y 3 0.417580 0.830263 0.259294 11.00000 0.23799 0.05905 = 0.29571 -0.05438 0.20620 -0.06115 C00Z 1 0.147587 0.327009 0.599208 11.00000 0.05831 0.05388 = 0.06195 0.00861 0.02261 -0.00244 AFIX 43 H00Z 2 0.123027 0.399048 0.594023 11.00000 -1.20000 AFIX 0 C010 1 0.087846 0.692392 0.506312 11.00000 0.05849 0.06728 = 0.06264 0.00003 0.02674 0.00635 AFIX 43 H010 2 0.051380 0.644809 0.470466 11.00000 -1.20000 AFIX 0 C011 1 0.157246 1.075377 0.334587 11.00000 0.08798 0.03402 = 0.06153 0.00123 0.01445 0.01669 AFIX 43 H011 2 0.140795 1.149936 0.323521 11.00000 -1.20000 AFIX 0 C012 1 0.503941 0.186096 0.063749 11.00000 0.07024 0.05753 = 0.07080 -0.01186 0.02514 0.01410 AFIX 43 H012 2 0.527946 0.114220 0.073962 11.00000 -1.20000 AFIX 0 C013 1 0.124795 0.255539 0.651477 11.00000 0.06771 0.07702 = 0.05562 0.00678 0.02300 -0.01248 AFIX 43 H013 2 0.084045 0.278445 0.680062 11.00000 -1.20000 AFIX 0 C014 1 0.498229 0.233574 -0.006730 11.00000 0.06057 0.07746 = 0.06009 -0.02275 0.02413 0.00058 AFIX 43 H014 2 0.516788 0.193571 -0.044987 11.00000 -1.20000 AFIX 0 C015 1 0.094259 0.999935 0.346371 11.00000 0.06474 0.04930 = 0.07801 0.00207 0.01369 0.02305 AFIX 43 H015 2 0.034860 1.023486 0.343777 11.00000 -1.20000 AFIX 0 C016 1 0.195345 0.827769 0.614113 11.00000 0.12455 0.05075 = 0.05605 -0.01395 0.00885 0.01594 AFIX 43 H016 2 0.232362 0.872171 0.651820 11.00000 -1.20000 AFIX 0 C017 1 0.109953 0.799866 0.620335 11.00000 0.13041 0.07549 = 0.06632 0.00119 0.04568 0.03791 AFIX 43 H017 2 0.088703 0.826222 0.661801 11.00000 -1.20000 AFIX 0 C018 1 0.055769 0.733879 0.566407 11.00000 0.08537 0.09258 = 0.07918 0.00888 0.04719 0.02316 AFIX 43 H018 2 -0.003118 0.716729 0.570133 11.00000 -1.20000 AFIX 0 C019 1 0.161282 0.152517 0.661404 11.00000 0.16027 0.06274 = 0.06295 0.00896 0.04886 -0.02712 AFIX 43 H019 2 0.142354 0.101293 0.693656 11.00000 -1.20000 AFIX 0 C01A 1 0.249092 0.194820 0.570658 11.00000 0.16907 0.04920 = 0.09661 0.02025 0.07846 0.02098 AFIX 43 H01A 2 0.294033 0.174847 0.545534 11.00000 -1.20000 AFIX 0 C01B 1 0.226920 0.123212 0.623509 11.00000 0.23957 0.05303 = 0.11322 0.02828 0.09521 0.01715 AFIX 43 H01B 2 0.256538 0.054404 0.633722 11.00000 -1.20000 AFIX 0 PART 1 F1 3 -0.051209 0.415430 0.151663 21.00000 0.07358 0.32694 = 0.11130 -0.11197 -0.00801 0.04123 F2 3 0.042631 0.605682 0.286183 21.00000 0.12808 0.10980 = 0.18375 -0.07323 0.07813 -0.05109 PART 2 F1A 3 -0.032521 0.517165 0.154481 -21.00000 0.07062 0.27057 = 0.08736 0.07275 -0.01568 -0.03155 F2A 3 0.029541 0.325187 0.282702 -21.00000 0.11948 0.09416 = 0.22460 0.05740 0.09352 0.04314 HKLF 4 REM 20230703-zjx-61031-250k_a.res in P2/c REM wR2 = 0.1190, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0445 for 5595 Fo > 4sig(Fo) and 0.0488 for all 6179 data REM 454 parameters refined using 0 restraints END WGHT 0.0559 3.9391 REM Highest difference peak 1.412, deepest hole -1.744, 1-sigma level 0.067 Q1 1 0.4624 0.9060 0.2202 11.00000 0.05 1.41 Q2 1 0.1746 0.1794 0.5354 11.00000 0.05 0.76 Q3 1 0.1416 0.1116 0.5807 11.00000 0.05 0.67 Q4 1 0.5000 0.9668 0.2500 10.50000 0.05 0.61 Q5 1 0.0023 0.4455 0.2022 11.00000 0.05 0.47 Q6 1 0.0393 0.4393 0.2375 11.00000 0.05 0.42 Q7 1 0.5833 0.9832 0.2585 11.00000 0.05 0.39 Q8 1 0.0897 0.4612 0.1809 11.00000 0.05 0.34 Q9 1 0.0990 0.3894 0.2591 11.00000 0.05 0.33 Q10 1 0.0875 0.5209 0.2627 11.00000 0.05 0.31 Q11 1 0.0000 0.6161 0.2500 10.50000 0.05 0.28 Q12 1 0.4815 0.7755 0.2866 11.00000 0.05 0.26 Q13 1 0.0000 0.5270 0.2500 10.50000 0.05 0.26 Q14 1 0.0822 0.5718 0.2622 11.00000 0.05 0.25 Q15 1 -0.0183 0.5226 0.1396 11.00000 0.05 0.24 Q16 1 0.5967 1.0577 0.2606 11.00000 0.05 0.24 Q17 1 0.4038 0.8459 0.2018 11.00000 0.05 0.23 Q18 1 0.0245 0.2948 0.2930 11.00000 0.05 0.23 Q19 1 0.1374 0.7006 0.5165 11.00000 0.05 0.22 Q20 1 0.0586 0.3618 0.3187 11.00000 0.05 0.21 Q21 1 0.1608 0.8750 0.3576 11.00000 0.05 0.21 Q22 1 0.5639 0.9562 0.3590 11.00000 0.05 0.21 Q23 1 0.1955 0.7455 0.5217 11.00000 0.05 0.21 Q24 1 0.1027 0.1444 0.6339 11.00000 0.05 0.20 Q25 1 0.0000 0.3403 0.2500 10.50000 0.05 0.20 Q26 1 0.1509 0.8442 0.5833 11.00000 0.05 0.20 Q27 1 0.2232 0.7822 0.3747 11.00000 0.05 0.20 Q28 1 0.2011 0.6986 0.4026 11.00000 0.05 0.20 Q29 1 0.1044 0.7407 0.5910 11.00000 0.05 0.20 Q30 1 0.2220 0.3315 0.5313 11.00000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0445 for 5595 Fo > 4sig(Fo) and 0.0488 for all 21364 data REM 454 parameters refined using n/a restraints REM Highest difference peak 1.41, deepest hole -1.74 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0488 REM R1_gt = 0.0445 REM wR_ref = 0.1190 REM GOOF = 1.046 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 21364 REM Reflections_gt = 5595 REM Parameters = 454 REM Hole = -1.74 REM Peak = 1.41 REM Flack = n/a ; _cod_data_source_file d4sc02188f2.cif _cod_data_source_block 20230703-zjx-61031-250k _cod_database_code 1571808 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C39 H26 N O Sb F6' _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 2. Others Sof(F1A)=Sof(F2A)=1-FVAR(1) Sof(F1)=Sof(F2)=FVAR(1) 3.a Aromatic/amide H refined with riding coordinates: C00D(H00D), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B) ; _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 1.799 _oxdiff_exptl_absorpt_empirical_full_min 0.765 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' 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 Sb01 Sb 0.000000 0.46493(3) 0.250000 0.06031(14) Uani 1 2 d S T P . . Sb02 Sb 0.500000 0.93961(3) 0.250000 0.07806(18) Uani 1 2 d S T P . . O003 O 0.30571(18) 0.34025(18) 0.32284(13) 0.0514(6) Uani 1 1 d . . . . . N004 N 0.28498(16) 0.57370(19) 0.32576(13) 0.0360(5) Uani 1 1 d . . . . . F005 F 0.58352(19) 1.0496(2) 0.24399(19) 0.0836(8) Uani 1 1 d . . . . . C006 C 0.2273(2) 0.5543(2) 0.43882(16) 0.0368(6) Uani 1 1 d . . . . . C007 C 0.2769(2) 0.3913(2) 0.38030(17) 0.0396(6) Uani 1 1 d . . . . . C008 C 0.1735(2) 0.7207(3) 0.49874(17) 0.0435(7) Uani 1 1 d . . . . . C009 C 0.26334(19) 0.5066(2) 0.38085(16) 0.0361(6) Uani 1 1 d . . . . . C00A C 0.3265(2) 0.5215(2) 0.27081(16) 0.0372(6) Uani 1 1 d . . . . . C00B C 0.3339(2) 0.4064(3) 0.27112(17) 0.0411(6) Uani 1 1 d . . . . . C00C C 0.4021(2) 0.4103(3) 0.16403(16) 0.0402(6) Uani 1 1 d . . . . . C00D C 0.2113(2) 0.4840(3) 0.49670(17) 0.0410(6) Uani 1 1 d . . . . . H00D H 0.190235 0.515213 0.536889 0.049 Uiso 1 1 calc R U . . . C00E C 0.2255(2) 0.3710(3) 0.49607(17) 0.0415(6) Uani 1 1 d . . . . . C00F C 0.4390(2) 0.3506(3) 0.10603(17) 0.0424(7) Uani 1 1 d . . . . . C00G C 0.20984(19) 0.6708(2) 0.43698(16) 0.0377(6) Uani 1 1 d . . . . . C00H C 0.3700(2) 0.3518(3) 0.21824(17) 0.0435(7) Uani 1 1 d . . . . . H00H H 0.372974 0.273790 0.218933 0.052 Uiso 1 1 calc R U . . . C00I C 0.2052(2) 0.8543(2) 0.36651(17) 0.0419(7) Uani 1 1 d . . . . . C00J C 0.2588(2) 0.3256(3) 0.43629(18) 0.0437(7) Uani 1 1 d . . . . . H00J H 0.268620 0.248574 0.434974 0.052 Uiso 1 1 calc R U . . . F00K F 0.1136(2) 0.4666(4) 0.2309(2) 0.1236(14) Uani 1 1 d . . . . . C00L C 0.2284(2) 0.7338(2) 0.37821(17) 0.0396(6) Uani 1 1 d . . . . . C00M C 0.2674(2) 0.6826(2) 0.32453(17) 0.0400(6) Uani 1 1 d . . . . . H00M H 0.281781 0.726437 0.286037 0.048 Uiso 1 1 calc R U . . . C00N C 0.3968(2) 0.5263(3) 0.16557(19) 0.0442(7) Uani 1 1 d . . . . . H00N H 0.419357 0.567985 0.130227 0.053 Uiso 1 1 calc R U . . . C00O C 0.2045(3) 0.2967(3) 0.55479(18) 0.0493(8) Uani 1 1 d . . . . . C00P C 0.2686(3) 0.9309(3) 0.3552(2) 0.0495(8) Uani 1 1 d . . . . . H00P H 0.328293 0.908162 0.358444 0.059 Uiso 1 1 calc R U . . . C00Q C 0.3594(2) 0.5812(3) 0.21755(18) 0.0441(7) Uani 1 1 d . . . . . H00Q H 0.356089 0.659180 0.216891 0.053 Uiso 1 1 calc R U . . . C00R C 0.4359(2) 0.3983(3) 0.03517(18) 0.0468(7) Uani 1 1 d . . . . . H00R H 0.413632 0.470982 0.025077 0.056 Uiso 1 1 calc R U . . . C00S C 0.2444(3) 1.0413(3) 0.3391(2) 0.0586(9) Uani 1 1 d . . . . . H00S H 0.287613 1.092742 0.331188 0.070 Uiso 1 1 calc R U . . . F00T F 0.5402(4) 0.9409(4) 0.3556(2) 0.1406(18) Uani 1 1 d . . . . . C00U C 0.2276(3) 0.7906(3) 0.5521(2) 0.0589(9) Uani 1 1 d . . . . . H00U H 0.284844 0.812553 0.546650 0.071 Uiso 1 1 calc R U . . . C00V C 0.4651(2) 0.3401(4) -0.0207(2) 0.0570(9) Uani 1 1 d . . . . . H00V H 0.462321 0.373481 -0.068263 0.068 Uiso 1 1 calc R U . . . C00W C 0.1175(2) 0.8894(3) 0.3621(2) 0.0545(8) Uani 1 1 d . . . . . H00W H 0.073812 0.838322 0.369653 0.065 Uiso 1 1 calc R U . . . C00X C 0.4745(3) 0.2438(3) 0.1195(2) 0.0548(8) Uani 1 1 d . . . . . H00X H 0.478520 0.210323 0.167252 0.066 Uiso 1 1 calc R U . . . F00Y F 0.4176(4) 0.8303(3) 0.2593(3) 0.173(2) Uani 1 1 d . . . . . C00Z C 0.1476(3) 0.3270(3) 0.5992(2) 0.0567(8) Uani 1 1 d . . . . . H00Z H 0.123027 0.399048 0.594023 0.068 Uiso 1 1 calc R U . . . C010 C 0.0878(3) 0.6924(4) 0.5063(2) 0.0607(9) Uani 1 1 d . . . . . H010 H 0.051380 0.644809 0.470466 0.073 Uiso 1 1 calc R U . . . C011 C 0.1572(3) 1.0754(3) 0.3346(2) 0.0618(10) Uani 1 1 d . . . . . H011 H 0.140795 1.149936 0.323521 0.074 Uiso 1 1 calc R U . . . C012 C 0.5039(3) 0.1861(4) 0.0637(2) 0.0648(10) Uani 1 1 d . . . . . H012 H 0.527946 0.114220 0.073962 0.078 Uiso 1 1 calc R U . . . C013 C 0.1248(3) 0.2555(4) 0.6515(2) 0.0654(10) Uani 1 1 d . . . . . H013 H 0.084045 0.278445 0.680062 0.078 Uiso 1 1 calc R U . . . C014 C 0.4982(3) 0.2336(4) -0.0067(2) 0.0644(10) Uani 1 1 d . . . . . H014 H 0.516788 0.193571 -0.044987 0.077 Uiso 1 1 calc R U . . . C015 C 0.0943(3) 0.9999(3) 0.3464(2) 0.0646(10) Uani 1 1 d . . . . . H015 H 0.034860 1.023486 0.343777 0.078 Uiso 1 1 calc R U . . . C016 C 0.1953(4) 0.8278(4) 0.6141(2) 0.0793(14) Uani 1 1 d . . . . . H016 H 0.232362 0.872171 0.651820 0.095 Uiso 1 1 calc R U . . . C017 C 0.1100(4) 0.7999(4) 0.6203(3) 0.0870(16) Uani 1 1 d . . . . . H017 H 0.088703 0.826222 0.661801 0.104 Uiso 1 1 calc R U . . . C018 C 0.0558(4) 0.7339(5) 0.5664(3) 0.0810(14) Uani 1 1 d . . . . . H018 H -0.003118 0.716729 0.570133 0.097 Uiso 1 1 calc R U . . . C019 C 0.1613(5) 0.1525(4) 0.6614(3) 0.0916(17) Uani 1 1 d . . . . . H019 H 0.142354 0.101293 0.693656 0.110 Uiso 1 1 calc R U . . . C01A C 0.2491(5) 0.1948(4) 0.5707(3) 0.0970(19) Uani 1 1 d . . . . . H01A H 0.294033 0.174847 0.545534 0.116 Uiso 1 1 calc R U . . . C01B C 0.2269(6) 0.1232(5) 0.6235(4) 0.126(3) Uani 1 1 d . . . . . H01B H 0.256538 0.054404 0.633722 0.152 Uiso 1 1 calc R U . . . F1 F -0.0512(6) 0.4154(17) 0.1517(6) 0.176(9) Uani 0.508(11) 1 d . . P A 1 F2 F 0.0426(5) 0.6057(7) 0.2862(7) 0.134(4) Uani 0.508(11) 1 d . . P A 1 F1A F -0.0325(6) 0.5172(14) 0.1545(5) 0.149(7) Uani 0.492(11) 1 d . . P A 2 F2A F 0.0295(7) 0.3252(7) 0.2827(8) 0.137(6) Uani 0.492(11) 1 d . . P A 2 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 Sb01 0.0499(2) 0.0721(3) 0.0563(2) 0.000 0.00747(14) 0.000 Sb02 0.1127(4) 0.03404(19) 0.1162(4) 0.000 0.0840(3) 0.000 O003 0.0815(17) 0.0282(10) 0.0537(12) 0.0020(9) 0.0340(12) 0.0042(10) N004 0.0401(12) 0.0294(11) 0.0397(12) -0.0013(9) 0.0117(10) 0.0010(10) F005 0.0763(16) 0.0637(15) 0.122(2) 0.0216(14) 0.0469(16) 0.0040(12) C006 0.0369(14) 0.0331(14) 0.0402(14) -0.0013(11) 0.0090(11) -0.0001(11) C007 0.0465(16) 0.0320(14) 0.0420(15) -0.0016(11) 0.0137(12) 0.0016(12) C008 0.0540(18) 0.0340(15) 0.0439(15) 0.0005(12) 0.0144(13) 0.0087(13) C009 0.0371(14) 0.0318(14) 0.0393(14) 0.0003(11) 0.0093(11) 0.0009(11) C00A 0.0402(15) 0.0341(14) 0.0380(14) -0.0019(11) 0.0105(12) 0.0019(12) C00B 0.0496(17) 0.0334(14) 0.0419(15) 0.0015(12) 0.0140(13) 0.0027(13) C00C 0.0403(15) 0.0415(16) 0.0378(14) -0.0016(12) 0.0073(11) 0.0046(13) C00D 0.0476(17) 0.0352(15) 0.0416(15) -0.0001(12) 0.0136(13) 0.0000(13) C00E 0.0472(16) 0.0358(15) 0.0417(15) 0.0017(12) 0.0110(12) -0.0030(13) C00F 0.0389(15) 0.0453(17) 0.0422(15) -0.0052(13) 0.0083(12) 0.0020(13) C00G 0.0361(14) 0.0335(14) 0.0430(14) -0.0025(11) 0.0085(11) 0.0012(11) C00H 0.0552(18) 0.0323(15) 0.0439(15) -0.0009(12) 0.0137(13) 0.0066(13) C00I 0.0493(17) 0.0325(15) 0.0456(16) -0.0011(12) 0.0146(13) 0.0055(13) C00J 0.0560(18) 0.0293(14) 0.0464(16) 0.0013(12) 0.0138(14) -0.0002(13) F00K 0.0626(17) 0.187(4) 0.125(3) 0.008(3) 0.0313(18) -0.028(2) C00L 0.0420(15) 0.0304(14) 0.0467(15) 0.0001(12) 0.0110(12) 0.0031(12) C00M 0.0447(16) 0.0296(14) 0.0466(15) 0.0040(12) 0.0127(12) 0.0026(12) C00N 0.0488(17) 0.0406(16) 0.0466(16) 0.0038(13) 0.0181(14) 0.0011(13) C00O 0.068(2) 0.0377(16) 0.0440(16) 0.0025(13) 0.0164(15) -0.0038(15) C00P 0.059(2) 0.0339(16) 0.061(2) -0.0012(14) 0.0257(16) 0.0039(14) C00Q 0.0502(18) 0.0344(15) 0.0506(17) 0.0007(13) 0.0180(14) 0.0022(13) C00R 0.0439(17) 0.0549(19) 0.0425(15) -0.0022(14) 0.0121(13) 0.0006(14) C00S 0.084(3) 0.0333(16) 0.064(2) -0.0011(15) 0.028(2) -0.0019(17) F00T 0.192(4) 0.128(3) 0.126(3) 0.062(3) 0.086(3) 0.049(3) C00U 0.074(2) 0.0411(18) 0.057(2) -0.0089(15) 0.0070(17) 0.0057(17) C00V 0.0524(19) 0.076(3) 0.0453(17) -0.0075(17) 0.0166(15) -0.0043(18) C00W 0.0507(19) 0.0424(18) 0.072(2) 0.0041(16) 0.0174(16) 0.0080(15) C00X 0.061(2) 0.054(2) 0.0506(18) -0.0026(15) 0.0159(16) 0.0119(17) F00Y 0.238(5) 0.0591(18) 0.296(6) -0.054(3) 0.206(5) -0.061(3) C00Z 0.058(2) 0.054(2) 0.062(2) 0.0086(16) 0.0226(17) -0.0024(17) C010 0.058(2) 0.067(2) 0.063(2) 0.0000(18) 0.0267(17) 0.0064(18) C011 0.088(3) 0.0340(17) 0.062(2) 0.0012(15) 0.0144(19) 0.0167(18) C012 0.070(2) 0.058(2) 0.071(2) -0.0119(19) 0.025(2) 0.0141(19) C013 0.068(2) 0.077(3) 0.056(2) 0.0068(19) 0.0230(18) -0.012(2) C014 0.061(2) 0.077(3) 0.060(2) -0.023(2) 0.0241(18) 0.001(2) C015 0.065(2) 0.049(2) 0.078(3) 0.0021(19) 0.014(2) 0.0231(19) C016 0.125(4) 0.051(2) 0.056(2) -0.0139(18) 0.009(2) 0.016(3) C017 0.130(5) 0.075(3) 0.066(3) 0.001(2) 0.046(3) 0.038(3) C018 0.085(3) 0.093(3) 0.079(3) 0.009(3) 0.047(3) 0.023(3) C019 0.160(5) 0.063(3) 0.063(3) 0.009(2) 0.049(3) -0.027(3) C01A 0.169(6) 0.049(2) 0.097(3) 0.020(2) 0.078(4) 0.021(3) C01B 0.240(9) 0.053(3) 0.113(4) 0.028(3) 0.095(5) 0.017(4) F1 0.074(5) 0.33(2) 0.111(8) -0.112(12) -0.008(5) 0.041(8) F2 0.128(6) 0.110(6) 0.184(10) -0.073(6) 0.078(6) -0.051(4) F1A 0.071(5) 0.271(16) 0.087(7) 0.073(9) -0.016(4) -0.032(7) F2A 0.119(9) 0.094(5) 0.225(17) 0.057(7) 0.094(9) 0.043(5) 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' Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 -1 0.09 0.06 0 0 -2 4358.94 70.81 0 0 2 4240.21 70.81 0 0 -3 -0.09 0.21 0 0 3 3.57 0.37 0 0 4 732.99 13.1 0 0 -4 702.07 12.99 0 0 -5 0.73 0.35 0 0 -5 0.22 0.29 0 0 5 0.03 0.3 0 0 -5 0.49 0.31 0 0 -5 0.58 0.31 0 0 -6 317.73 6.86 0 0 6 301.9 5.56 0 0 -6 298.67 6.54 0 0 -6 306.96 6.5 0 0 -6 308.77 6.73 0 0 -7 -0.19 0.57 0 0 -7 -0.56 0.42 0 0 -7 -0.14 0.52 0 0 -8 3412.29 58.16 0 0 -8 3368.31 57.49 0 0 -8 3352.77 58.02 0 0 -9 -0.89 0.81 0 0 -9 1.05 0.49 0 0 -9 -0.03 0.69 0 0 -10 2407.98 43.04 0 0 -10 2382.57 43.02 0 0 -11 0.54 0.75 0 0 -12 827.44 18.2 0 0 -13 0.02 0.84 0 0 -14 72.53 3.94 0 0 -14 73.2 4.34 0 0 -14 67.39 3.75 0 0 -14 65.34 4 0 0 -15 -1.22 1.02 0 0 -15 0.53 0.72 0 0 -15 0.71 0.78 0 0 -15 1.24 0.85 0 0 -15 -0.9 0.95 0 0 -16 309.11 9.49 0 0 -16 294.39 10 0 0 -16 291.22 9.55 0 0 -17 0.47 0.85 0 0 -17 -0.6 1.02 0 0 -17 1.86 1.08 0 0 -18 81.16 4.24 0 0 -18 77.66 4.15 0 0 -18 81.03 4.39 0 0 -19 0.4 0.8 0 0 -19 -0.81 0.91 0 0 -19 0.19 0.8 0 0 -19 1.5 0.99 0 0 -20 2.03 0.77 0 0 -20 1.53 0.65 0 0 -20 1.38 0.76 0 0 -20 3.69 0.97 0 0 -21 -0.04 0.46 0 0 -21 0.49 0.49 0 -1 0 2493.93 41.16 0 -1 -1 111.38 2.37 0 -1 -2 71.84 1.88 0 -1 3 41.33 1.25 0 -1 -3 45.37 1.52 0 -1 -4 2202.72 37.03 0 -1 4 2125.96 36.57 0 -1 -4 2208.79 36.84 0 1 -5 135.66 3.66 0 -1 -5 134.78 3.61 0 -1 5 132.95 3.34 0 1 -5 130.54 3.22 0 -1 -5 136.17 3.46 0 1 -5 130.08 3.5 0 -1 -6 44.95 1.98 0 1 -6 42.72 1.98 0 -1 6 41.25 1.74 0 1 -6 46.32 1.96 0 -1 -6 46.55 1.89 0 1 -6 43.6 1.68 0 -1 -6 43.04 1.89 0 1 -7 17.31 1.35 0 -1 7 16.25 1.18 0 1 -7 16.64 1.3 0 -1 -7 18.36 1.27 0 1 -7 14.16 1.02 0 -1 -7 14.43 1.16 0 1 -8 8.69 1.09 0 1 -8 10.31 1.13 0 -1 -8 11.09 1.16 0 1 -9 63.92 3.06 0 -1 -9 60.52 2.91 0 1 -9 61.31 2.56 0 1 -9 67 3.03 0 1 -10 101.4 4.23 0 -1 -10 104.93 4.18 0 1 -10 99.34 4.07 0 1 -10 107.45 3.69 0 1 -11 18.39 1.94 0 -1 -11 16.94 1.8 0 1 -11 15.21 1.76 0 1 -12 53.89 3.31 0 1 -12 50.99 3.2 0 -1 -12 51.64 3.23 0 1 -13 5.5 1.31 0 -1 -13 3.67 1.16 0 1 -14 56.49 3.59 0 -1 -14 52.28 3.33 0 1 -14 51.82 3.28 0 -1 -14 56.77 3.54 0 1 -14 54.24 3.71 0 1 -14 53.27 3.38 0 -1 -14 54.05 3.79 0 -1 -14 59.25 3.81 0 1 -14 55.84 3.72 0 -1 -15 37.5 2.98 0 1 -15 32.39 2.7 0 -1 -15 39.56 3.31 0 1 -15 37.48 2.91 0 1 -15 35.22 2.93 0 -1 -15 32.93 2.91 0 1 -15 42.04 3.34 0 -1 -16 38.9 3.04 0 1 -16 39.11 2.98 0 -1 -16 38.91 3.34 0 1 -16 36.02 2.86 0 1 -16 34.61 3.01 0 -1 -16 37.6 3.02 0 -1 -17 4.31 1.31 0 1 -17 6.15 1.37 0 -1 -17 3.36 1.4 0 -1 -17 3.92 1.23 0 1 -17 4.45 1.43 0 -1 -17 1.86 1.01 0 1 -17 2.83 1.29 0 1 -18 23.8 2.28 0 -1 -18 26.49 2.49 0 1 -18 17.87 2.07 0 -1 -18 19.06 1.97 0 1 -18 22.88 2.36 0 1 -18 24.41 2.5 0 -1 -18 23.07 2.35 0 1 -19 1.54 0.75 0 -1 -19 2.68 1.05 0 1 -19 1.79 0.8 0 1 -19 1.61 0.95 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10 -7 -9 8.34 1.69 10 7 -9 9.86 1.72 10 7 -9 9.57 1.64 10 -7 -9 10.63 1.67 10 -7 -9 10.05 1.58 10 -7 -8 45.1 3.63 10 7 -8 48.02 3.58 10 7 -8 47.45 3.46 10 -7 -8 35.96 3.29 10 -7 -8 51.21 3.41 10 -7 -7 6.84 1.67 10 7 -7 3.35 1.28 10 -7 -7 3.69 1.45 10 -7 -7 6.31 1.27 10 7 -6 145.53 6.1 10 -7 -6 157.3 7.2 10 7 -6 155.3 6.8 10 -7 -6 146.08 6.75 10 -7 -6 158.93 7.64 10 -7 -5 30.58 3.03 10 7 -5 38.61 2.92 10 -7 -5 35.35 3.56 10 -7 -4 358.62 12.45 10 -7 -4 329.04 10.86 10 -7 -3 49.79 3.79 -10 -7 3 52.91 3.6 10 -7 -3 51.69 4.58 -10 7 3 50.13 3.76 10 -7 -2 23.54 2.69 10 -7 -2 20.13 3.03 -10 7 2 22.94 2.38 -10 -7 2 17.03 2.11 -10 7 2 20.13 2.48 10 -7 -1 47.21 4.53 -10 -7 1 40.12 3.27 -10 7 1 45.79 3.6 -10 7 0 1.69 1.17 -10 -7 0 1.24 0.8 -10 7 -1 24.53 2.68 -10 -7 -1 22.76 2.5 -10 7 -2 34.73 3.13 -10 -7 -2 34.79 3.1 -10 7 -3 6.29 1.54 -10 -7 -3 2.79 1.3 -10 7 -4 23.26 2.6 -10 -7 -4 20.99 2.07 -10 -7 -4 22.27 2.52 -10 7 -5 27.15 2.7 -10 -7 -5 26.38 2.3 -10 -7 -5 24.72 2.54 -10 7 -6 3.82 1.33 -10 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115.52 5.65 10 8 -9 110 5.4 10 8 -8 103.5 5.1 10 -8 -8 106.67 5.62 10 -8 -8 108.71 4.93 10 -8 -8 106.96 5.46 10 8 -8 112.87 5.51 10 -8 -7 8.45 1.83 10 8 -7 10.14 1.87 10 8 -7 11.18 1.69 10 -8 -7 7.2 1.63 10 -8 -6 179.25 7.73 10 8 -6 180.67 7.34 10 8 -6 177.74 6.71 10 -8 -6 173.58 7.24 10 -8 -5 58.75 4.04 10 -8 -5 54.02 4.19 10 8 -5 58.07 4.07 10 -8 -4 33.93 3.03 10 -8 -3 52.78 3.76 -10 -8 3 49.71 3.51 10 -8 -2 18.36 2.27 -10 -8 2 24.54 2.59 10 -8 -1 41.9 3.31 -10 8 1 43.34 3.48 -10 -8 1 45.94 3.46 -10 8 0 27.26 2.73 -10 -8 0 21.62 2.45 -10 8 -1 82.16 4.66 -10 -8 -1 66.94 4.27 -10 8 -2 33.75 2.99 -10 -8 -2 30.66 2.92 -10 8 -3 42.35 3.28 -10 -8 -3 43.64 3.39 -10 8 -4 52.15 3.55 -10 -8 -4 51.97 3.66 -10 8 -5 45.22 3.17 -10 -8 -5 52.48 3.56 -10 8 -6 22.18 2.16 -10 -8 -6 20.22 1.86 -10 -8 -6 21.91 2.29 -10 -8 -7 44.74 3.04 -10 8 -7 49.47 3.04 -10 -8 -7 46.84 2.7 -10 8 -8 0.3 0.66 -10 -8 -8 0.97 0.74 -10 -8 -8 0.06 0.54 -10 8 -9 10.69 1.42 -10 -8 -9 11.84 1.34 -10 -8 -9 12.12 1.28 -10 8 -10 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-5 -1 1.85 0.64 -16 5 -1 2.48 0.74 16 5 1 0.84 0.59 -16 -5 -2 5.41 0.96 16 5 2 7.65 1.04 -16 5 -2 8.86 1.13 16 -5 3 12.32 1.36 -16 5 -3 11.15 1.12 16 -6 -11 38.29 2.18 16 -6 -10 2.14 0.65 16 -6 -10 1.43 0.66 16 -6 -9 19.04 1.6 16 -6 -9 25.06 2.06 16 -6 -8 12.03 1.32 16 -6 -8 10.91 1.46 16 -6 -7 34.36 2.21 16 6 -7 37.86 2.37 16 -6 -7 39.52 2.76 16 6 -6 1.43 0.79 16 -6 -6 1.21 0.64 16 -6 -6 1.28 0.89 16 -6 -5 40.6 2.42 16 -6 -5 38.71 2.79 16 -6 -4 8.88 1.46 16 6 -4 8.28 1.36 16 -6 -3 13.15 1.68 16 6 -3 15.65 1.72 16 -6 -2 23.66 2.13 -16 -6 2 25.19 1.83 16 6 -2 26.58 2.17 16 -6 -1 54.93 3.1 16 6 -1 55.01 3.01 -16 -6 1 49.96 2.65 16 6 0 3.93 0.93 16 -6 0 1.6 0.82 -16 -6 0 2.21 0.72 16 6 1 10.97 1.27 16 -6 1 10.63 1.27 -16 -6 -1 10.77 1.14 -16 -6 -2 1.49 0.55 16 -7 -8 2.22 0.72 16 -7 -8 3.46 0.82 16 -7 -7 4.38 0.81 16 -7 -7 3.41 0.87 16 -7 -6 3.89 0.89 16 7 -5 0.89 0.59 16 -7 -5 0.46 0.57 16 7 -4 1.95 0.78 16 -7 -4 0.17 0.64 16 7 -3 2.09 0.71 16 -7 -3 1.59 0.63 16 7 -2 17.06 1.52 16 -7 -2 14.8 1.42 16 7 -1 17.18 1.48 17 0 -13 -0.59 0.59 17 0 -12 -1.3 0.84 17 0 -12 0.13 0.53 17 0 -11 0.49 0.61 17 0 -11 0.1 0.68 17 0 -10 3.95 0.97 17 0 -9 1.36 0.81 17 0 -8 -0.9 0.9 17 0 -7 0.25 0.98 17 0 -6 1.77 1 17 0 -5 0.01 0.96 17 0 -4 14.15 1.99 17 0 -3 -0.83 1.18 17 0 -2 7.86 1.62 17 0 -1 -1.7 1.1 17 0 0 1.04 0.98 17 0 1 1.94 1.1 17 0 2 55.29 3.18 17 0 3 -0.52 0.67 17 0 4 18.03 1.56 17 -1 -13 5.71 0.93 17 1 -13 5.9 0.96 17 1 -12 54.1 2.85 17 -1 -12 48.3 2.69 17 -1 -12 52.64 2.87 17 -1 -11 12.48 1.42 17 -1 -11 15.24 1.65 17 -1 -10 31.41 2.29 17 1 -10 33.5 2.31 17 -1 -10 30.7 2.45 17 1 -9 6.05 1.2 17 -1 -9 6.77 1.4 17 1 -8 11.76 1.58 17 -1 -8 11.09 1.79 17 -1 -7 5.25 1.45 17 1 -7 4.18 1.14 17 1 -6 8.4 1.5 17 -1 -6 7.4 1.58 17 1 -6 8.61 1.52 17 1 -5 1.7 0.97 17 -1 -5 -0.39 1.22 17 1 -5 0.34 0.89 17 -1 -5 1.03 0.87 17 1 -4 45.63 3.17 17 -1 -4 52.06 3.59 17 1 -4 52.47 3.5 17 -1 -3 4.74 1.37 17 1 -3 6.66 1.5 17 1 -3 3.64 1.13 17 -1 -2 38.51 3.04 17 1 -2 33.44 2.77 17 1 -2 32.34 2.51 17 -1 -1 7.35 1.39 17 1 -1 7.07 1.43 17 1 -1 7.25 1.2 17 -1 0 14.37 1.83 17 1 0 16.25 1.89 17 1 0 12.93 1.49 17 -1 1 -1.55 1.05 17 1 1 1.24 0.87 17 -1 2 34.73 2.47 17 1 2 36.32 2.54 17 -1 3 -1.03 0.79 17 1 3 0.64 0.72 17 -2 -13 0.78 0.52 17 -2 -12 1.21 0.62 17 -2 -12 0.59 0.64 17 -2 -11 -0.94 0.78 17 -2 -11 0.17 0.54 17 -2 -10 2.66 0.95 17 -2 -10 2.12 0.78 17 -2 -9 39.14 2.85 17 -2 -9 32.47 2.23 17 -2 -8 4.9 0.97 17 -2 -8 5.07 1.16 17 2 -7 -1.86 0.99 17 -2 -7 -0.79 0.71 17 2 -7 -0.01 0.64 17 -2 -7 -1.1 1.1 17 -2 -7 -1.01 0.77 17 2 -6 4.85 1.24 17 -2 -6 4.42 1.31 17 2 -6 3.4 0.97 17 -2 -6 3.09 1.14 17 2 -5 -0.69 0.93 17 -2 -5 -0.02 0.99 17 2 -5 -0.37 0.71 17 -2 -5 -0.58 1.01 17 -2 -4 26.5 2.52 17 2 -4 28.74 2.44 17 2 -4 29.38 2.47 17 -2 -4 26.17 2.53 17 -2 -3 2.77 1.15 17 2 -3 4.49 1.2 17 2 -3 4.79 1.19 17 -2 -2 11.51 1.7 17 2 -2 11.95 1.65 17 2 -2 11.42 1.57 17 -2 -1 -0.91 0.93 17 2 -1 0.11 0.83 17 2 -1 1.42 0.78 17 -2 0 9.04 1.43 17 2 0 7.91 1.3 17 2 0 8.11 1.21 17 -2 1 0.5 0.74 17 2 1 0.88 0.76 17 2 1 0.05 0.55 17 -2 2 9.95 1.36 17 2 2 10.8 1.38 17 -2 3 0.61 0.61 17 2 3 1.2 0.77 17 -3 -12 14.47 1.48 17 -3 -12 13.88 1.31 17 -3 -11 29 2.16 17 -3 -11 27.02 1.86 17 -3 -10 57.11 3.18 17 -3 -10 49.21 2.61 17 -3 -9 25.77 2.19 17 -3 -9 20.31 1.67 17 -3 -9 22.62 1.94 17 -3 -8 2.76 0.74 17 -3 -8 2.03 0.92 17 -3 -8 2.73 0.97 17 -3 -7 56.45 3.43 17 3 -7 52.91 3.21 17 -3 -7 49.66 3.23 17 -3 -6 37.47 2.85 17 3 -6 47.3 3.08 17 -3 -6 42.35 3.06 17 3 -5 12.82 1.69 17 -3 -5 13.81 1.84 17 -3 -5 12.64 1.71 17 3 -4 13.69 1.72 17 -3 -4 11.98 1.62 17 -3 -4 10.88 1.74 17 -3 -3 39.1 2.82 17 3 -3 39.64 2.79 17 -3 -3 46.63 3.22 17 3 -2 27.55 2.23 17 3 -2 24.9 2 17 -3 -2 27.33 2.33 17 -3 -1 4.73 1.12 17 3 -1 3.64 0.94 17 3 -1 4.53 1.05 17 3 0 23.32 1.92 17 3 0 23.25 1.89 17 -3 0 24.45 2.04 17 -3 1 12.02 1.41 17 3 1 10.45 1.27 17 3 1 12.53 1.34 17 -3 2 4.97 0.89 17 -4 -11 16.53 1.53 17 -4 -10 18.18 1.7 17 -4 -9 0.69 0.46 17 -4 -9 0.33 0.63 17 -4 -9 -0.32 0.69 17 4 -8 3.96 0.92 17 -4 -8 4.63 1.07 17 -4 -8 4.78 1.07 17 4 -7 5.94 1.03 17 -4 -7 6.79 1.19 17 -4 -7 9.45 1.43 17 -4 -6 40.19 2.69 17 -4 -6 45.78 3.03 17 4 -5 0.15 0.8 17 -4 -5 0.37 0.7 17 -4 -5 0.76 0.88 17 4 -4 2.94 0.95 17 -4 -4 1.51 0.85 17 -4 -4 -0.32 0.85 17 4 -3 3.76 1.01 17 -4 -3 6.11 1.15 17 -4 -3 4.92 1.26 17 4 -2 5.41 1.03 17 -4 -2 6.08 1.08 17 -4 -2 7.03 1.35 17 4 -1 -0.16 0.57 17 -4 -1 -0.47 0.66 17 -4 -1 0.59 0.84 17 4 0 6 1.03 17 -4 0 4.03 0.78 17 -4 0 4.45 1.06 17 -4 1 0.87 0.62 17 -5 -9 71.58 3.09 17 -5 -8 7.78 1.08 17 -5 -8 4.96 0.97 17 -5 -7 56.55 2.82 17 5 -7 54.93 2.77 17 -5 -7 55.2 3.02 17 5 -6 6 1.08 17 -5 -6 6.1 1.01 17 -5 -6 4.92 1.07 17 -5 -5 41.76 2.42 17 5 -5 49.37 2.76 17 -5 -5 50.46 2.95 17 5 -4 4.06 0.96 17 -5 -4 3.7 0.82 17 -5 -4 4.33 1.06 17 -5 -3 34.12 2.08 17 5 -3 42.18 2.52 17 -5 -3 40.05 2.58 17 5 -2 4.14 0.91 17 -5 -2 3.41 0.96 17 5 -1 28.36 1.94 17 -5 -1 33.74 2.26 17 -5 0 0.71 0.64 17 -6 -6 -0.06 0.6 17 -6 -5 6.29 1.02 17 -6 -4 28.95 1.96 18 0 -10 64.64 2.84 18 0 -9 -0.1 0.49 18 0 -9 -0.26 0.58 18 0 -8 66.34 3.22 18 0 -7 -0.37 0.64 18 0 -6 35.71 2.48 18 0 -5 2.6 0.93 18 0 -4 6.59 1.17 18 0 -3 -0.66 0.79 18 0 -2 2.6 0.76 18 0 -1 0.03 0.6 18 0 0 75.89 3.36 18 1 -10 2.8 0.68 18 -1 -10 3.7 0.76 18 -1 -9 -0.28 0.64 18 -1 -9 0.88 0.47 18 -1 -8 1.38 0.49 18 1 -8 1.81 0.66 18 -1 -8 2.09 0.79 18 -1 -7 -0.69 0.51 18 1 -7 1.11 0.72 18 -1 -7 -0.18 0.69 18 1 -6 8.57 1.24 18 -1 -6 7.82 1.28 18 -1 -5 5.69 1.16 18 1 -5 5.85 1.05 18 -1 -4 4.41 0.95 18 1 -4 5.58 1.08 18 -1 -3 -0.41 0.83 18 1 -3 0.53 0.67 18 -1 -3 1.37 0.73 18 -1 -2 13.19 1.5 18 1 -2 12.64 1.42 18 -1 -2 13.21 1.42 18 -1 -1 -0.69 0.74 18 1 -1 -0.87 0.67 18 -1 0 35.3 2.21 18 -2 -9 35.51 2.26 18 -2 -8 16.34 1.6 18 -2 -7 48.88 2.84 18 -2 -6 42.01 2.66 18 -2 -5 9.27 1.36 18 -2 -5 8.9 1.21 18 -2 -4 15.17 1.65 18 2 -4 14.64 1.38 18 -2 -4 16.64 1.61 18 -2 -3 2.76 0.85 18 2 -3 1.66 0.67 18 -2 -3 1.6 0.7 18 -2 -2 12.6 1.42 18 -2 -2 13.05 1.47 18 -2 -1 7.78 1.07 18 -2 -1 7.55 1.15 18 -3 -8 0.98 0.69 18 -3 -7 3.13 0.83 18 -3 -6 7.86 1.15 18 -3 -5 -0.44 0.65 18 -3 -5 0.29 0.68 18 -3 -4 17.15 1.58 18 -3 -4 16.65 1.59 18 3 -4 17.63 1.59 18 -3 -3 0.03 0.58 18 3 -3 -0.89 0.69 18 -3 -3 0.32 0.63 18 3 -2 2.43 0.63 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 F00K Sb01 F00K 178.7(3) . 2 ? F00K Sb01 F1 91.3(4) 2 2 ? F00K Sb01 F1 89.1(3) 2 . ? F00K Sb01 F1 89.1(3) . 2 ? F00K Sb01 F1 91.3(4) . . ? F00K Sb01 F2 78.0(3) . . ? F00K Sb01 F2 100.8(3) 2 . ? F00K Sb01 F2 78.0(3) 2 2 ? F00K Sb01 F2 100.8(3) . 2 ? F1 Sb01 F1 142.6(13) . 2 ? F1 Sb01 F2 85.7(6) 2 . ? F1 Sb01 F2 130.8(9) . . ? F1 Sb01 F2 85.7(6) . 2 ? F1 Sb01 F2 130.8(9) 2 2 ? F2 Sb01 F2 50.8(7) . 2 ? F1A Sb01 F00K 82.6(3) . . ? F1A Sb01 F00K 97.0(3) 2 . ? F1A Sb01 F1A 138.9(11) 2 . ? F1A Sb01 F2A 91.3(6) 2 . ? F1A Sb01 F2A 129.2(8) 2 2 ? F1A Sb01 F2A 129.2(8) . . ? F1A Sb01 F2A 91.3(6) . 2 ? F2A Sb01 F00K 96.9(3) 2 . ? F2A Sb01 F00K 84.2(3) . . ? F2A Sb01 F2A 42.4(9) . 2 ? F005 Sb02 F005 89.17(16) 2_655 . ? F00T Sb02 F005 89.76(17) . 2_655 ? F00T Sb02 F005 89.54(18) 2_655 2_655 ? F00T Sb02 F005 89.53(18) . . ? F00T Sb02 F005 89.76(17) 2_655 . ? F00T Sb02 F00T 179.0(3) . 2_655 ? F00Y Sb02 F005 178.2(2) . . ? F00Y Sb02 F005 90.60(16) . 2_655 ? F00Y Sb02 F005 90.60(16) 2_655 . ? F00Y Sb02 F005 178.2(2) 2_655 2_655 ? F00Y Sb02 F00T 92.0(2) . 2_655 ? F00Y Sb02 F00T 92.0(2) 2_655 . ? F00Y Sb02 F00T 88.7(2) . . ? F00Y Sb02 F00T 88.7(2) 2_655 2_655 ? F00Y Sb02 F00Y 89.7(3) . 2_655 ? C007 O003 C00B 117.8(2) . . ? C009 N004 C00A 117.5(2) . . ? C00M N004 C009 120.2(3) . . ? C00M N004 C00A 122.3(3) . . ? C009 C006 C00G 119.0(3) . . ? C00D C006 C009 118.1(3) . . ? C00D C006 C00G 122.8(3) . . ? O003 C007 C009 121.7(3) . . ? C00J C007 O003 117.5(3) . . ? C00J C007 C009 120.8(3) . . ? C00U C008 C00G 119.8(3) . . ? C010 C008 C00G 120.3(3) . . ? C010 C008 C00U 119.7(3) . . ? N004 C009 C006 119.9(3) . . ? N004 C009 C007 120.8(3) . . ? C007 C009 C006 119.4(3) . . ? C00B C00A N004 118.7(3) . . ? C00Q C00A N004 122.9(3) . . ? C00Q C00A C00B 118.4(3) . . ? O003 C00B C00A 122.8(3) . . ? O003 C00B C00H 116.0(3) . . ? C00H C00B C00A 121.2(3) . . ? C00H C00C C00F 120.6(3) . . ? C00H C00C C00N 117.4(3) . . ? C00N C00C C00F 121.9(3) . . ? C006 C00D H00D 119.0 . . ? C00E C00D C006 122.0(3) . . ? C00E C00D H00D 119.0 . . ? C00D C00E C00J 118.4(3) . . ? C00D C00E C00O 121.9(3) . . ? C00J C00E C00O 119.7(3) . . ? C00R C00F C00C 120.9(3) . . ? C00R C00F C00X 117.8(3) . . ? C00X C00F C00C 121.3(3) . . ? C006 C00G C008 118.7(3) . . ? C00L C00G C006 118.9(3) . . ? C00L C00G C008 122.4(3) . . ? C00B C00H C00C 121.0(3) . . ? C00B C00H H00H 119.5 . . ? C00C C00H H00H 119.5 . . ? C00P C00I C00L 121.1(3) . . ? C00P C00I C00W 119.1(3) . . ? C00W C00I C00L 119.7(3) . . ? C007 C00J C00E 121.2(3) . . ? C007 C00J H00J 119.4 . . ? C00E C00J H00J 119.4 . . ? C00G C00L C00I 123.5(3) . . ? C00G C00L C00M 119.4(3) . . ? C00M C00L C00I 117.1(3) . . ? N004 C00M C00L 122.5(3) . . ? N004 C00M H00M 118.7 . . ? C00L C00M H00M 118.7 . . ? C00C C00N H00N 119.1 . . ? C00Q C00N C00C 121.8(3) . . ? C00Q C00N H00N 119.1 . . ? C00Z C00O C00E 122.5(3) . . ? C00Z C00O C01A 117.4(3) . . ? C01A C00O C00E 119.9(3) . . ? C00I C00P H00P 119.8 . . ? C00I C00P C00S 120.5(3) . . ? C00S C00P H00P 119.8 . . ? C00A C00Q H00Q 119.9 . . ? C00N C00Q C00A 120.2(3) . . ? C00N C00Q H00Q 119.9 . . ? C00F C00R H00R 119.5 . . ? C00V C00R C00F 121.0(3) . . ? C00V C00R H00R 119.5 . . ? C00P C00S H00S 120.0 . . ? C011 C00S C00P 120.1(4) . . ? C011 C00S H00S 120.0 . . ? C008 C00U H00U 120.6 . . ? C008 C00U C016 118.9(4) . . ? C016 C00U H00U 120.6 . . ? C00R C00V H00V 119.9 . . ? C014 C00V C00R 120.2(4) . . ? C014 C00V H00V 119.9 . . ? C00I C00W H00W 120.0 . . ? C00I C00W C015 119.9(4) . . ? C015 C00W H00W 120.0 . . ? C00F C00X H00X 119.5 . . ? C012 C00X C00F 121.0(4) . . ? C012 C00X H00X 119.5 . . ? C00O C00Z H00Z 118.8 . . ? C00O C00Z C013 122.4(4) . . ? C013 C00Z H00Z 118.8 . . ? C008 C010 H010 119.8 . . ? C018 C010 C008 120.4(4) . . ? C018 C010 H010 119.8 . . ? C00S C011 H011 120.1 . . ? C00S C011 C015 119.7(3) . . ? C015 C011 H011 120.1 . . ? C00X C012 H012 119.8 . . ? C014 C012 C00X 120.3(4) . . ? C014 C012 H012 119.8 . . ? C00Z C013 H013 120.1 . . ? C019 C013 C00Z 119.8(4) . . ? C019 C013 H013 120.1 . . ? C00V C014 H014 120.2 . . ? C012 C014 C00V 119.5(3) . . ? C012 C014 H014 120.2 . . ? C00W C015 H015 119.7 . . ? C011 C015 C00W 120.7(4) . . ? C011 C015 H015 119.7 . . ? C00U C016 H016 119.7 . . ? C017 C016 C00U 120.6(4) . . ? C017 C016 H016 119.7 . . ? C016 C017 H017 119.8 . . ? C018 C017 C016 120.3(4) . . ? C018 C017 H017 119.8 . . ? C010 C018 H018 120.0 . . ? C017 C018 C010 120.0(5) . . ? C017 C018 H018 120.0 . . ? C013 C019 H019 120.3 . . ? C013 C019 C01B 119.4(4) . . ? C01B C019 H019 120.3 . . ? C00O C01A H01A 120.0 . . ? C01B C01A C00O 119.9(5) . . ? C01B C01A H01A 120.0 . . ? C019 C01B H01B 119.8 . . ? C01A C01B C019 120.4(5) . . ? C01A C01B H01B 119.8 . . ? F2 F2 Sb01 64.6(4) 2 . ? F2A F2A Sb01 68.8(5) 2 . ? 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 Sb01 F00K 1.847(3) . ? Sb01 F00K 1.847(3) 2 ? Sb01 F1 1.859(7) 2 ? Sb01 F1 1.859(7) . ? Sb01 F2 1.875(7) . ? Sb01 F2 1.875(7) 2 ? Sb01 F1A 1.791(7) 2 ? Sb01 F1A 1.791(7) . ? Sb01 F2A 1.803(7) 2 ? Sb01 F2A 1.803(7) . ? Sb02 F005 1.859(3) 2_655 ? Sb02 F005 1.859(3) . ? Sb02 F00T 1.858(5) 2_655 ? Sb02 F00T 1.858(5) . ? Sb02 F00Y 1.855(3) 2_655 ? Sb02 F00Y 1.855(3) . ? O003 C007 1.367(4) . ? O003 C00B 1.373(4) . ? N004 C009 1.382(4) . ? N004 C00A 1.444(4) . ? N004 C00M 1.337(4) . ? C006 C009 1.416(4) . ? C006 C00D 1.412(4) . ? C006 C00G 1.425(4) . ? C007 C009 1.403(4) . ? C007 C00J 1.364(4) . ? C008 C00G 1.487(4) . ? C008 C00U 1.392(5) . ? C008 C010 1.388(5) . ? C00A C00B 1.389(4) . ? C00A C00Q 1.387(4) . ? C00B C00H 1.378(4) . ? C00C C00F 1.488(4) . ? C00C C00H 1.387(4) . ? C00C C00N 1.399(4) . ? C00D H00D 0.9400 . ? C00D C00E 1.378(4) . ? C00E C00J 1.409(4) . ? C00E C00O 1.480(4) . ? C00F C00R 1.393(5) . ? C00F C00X 1.394(5) . ? C00G C00L 1.388(4) . ? C00H H00H 0.9400 . ? C00I C00L 1.495(4) . ? C00I C00P 1.386(5) . ? C00I C00W 1.388(5) . ? C00J H00J 0.9400 . ? C00L C00M 1.396(4) . ? C00M H00M 0.9400 . ? C00N H00N 0.9400 . ? C00N C00Q 1.379(4) . ? C00O C00Z 1.366(5) . ? C00O C01A 1.398(6) . ? C00P H00P 0.9400 . ? C00P C00S 1.391(5) . ? C00Q H00Q 0.9400 . ? C00R H00R 0.9400 . ? C00R C00V 1.387(5) . ? C00S H00S 0.9400 . ? C00S C011 1.375(6) . ? C00U H00U 0.9400 . ? C00U C016 1.401(6) . ? C00V H00V 0.9400 . ? C00V C014 1.379(6) . ? C00W H00W 0.9400 . ? C00W C015 1.388(5) . ? C00X H00X 0.9400 . ? C00X C012 1.384(5) . ? C00Z H00Z 0.9400 . ? C00Z C013 1.382(5) . ? C010 H010 0.9400 . ? C010 C018 1.387(5) . ? C011 H011 0.9400 . ? C011 C015 1.375(6) . ? C012 H012 0.9400 . ? C012 C014 1.379(6) . ? C013 H013 0.9400 . ? C013 C019 1.353(7) . ? C014 H014 0.9400 . ? C015 H015 0.9400 . ? C016 H016 0.9400 . ? C016 C017 1.376(8) . ? C017 H017 0.9400 . ? C017 C018 1.370(8) . ? C018 H018 0.9400 . ? C019 H019 0.9400 . ? C019 C01B 1.388(9) . ? C01A H01A 0.9400 . ? C01A C01B 1.387(7) . ? C01B H01B 0.9400 . ? F2 F2 1.61(2) 2 ? F2A F2A 1.30(3) 2 ? 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 O003 C007 C009 N004 -4.6(5) . . . . ? O003 C007 C009 C006 175.6(3) . . . . ? O003 C007 C00J C00E -177.6(3) . . . . ? O003 C00B C00H C00C -179.0(3) . . . . ? N004 C00A C00B O003 -1.9(5) . . . . ? N004 C00A C00B C00H 177.6(3) . . . . ? N004 C00A C00Q C00N -178.7(3) . . . . ? C006 C00D C00E C00J 1.2(5) . . . . ? C006 C00D C00E C00O -177.0(3) . . . . ? C006 C00G C00L C00I 174.3(3) . . . . ? C006 C00G C00L C00M -2.8(4) . . . . ? C007 O003 C00B C00A -6.1(5) . . . . ? C007 O003 C00B C00H 174.4(3) . . . . ? C008 C00G C00L C00I -6.5(5) . . . . ? C008 C00G C00L C00M 176.3(3) . . . . ? C008 C00U C016 C017 -3.0(6) . . . . ? C008 C010 C018 C017 -2.4(7) . . . . ? C009 N004 C00A C00B 6.6(4) . . . . ? C009 N004 C00A C00Q -173.5(3) . . . . ? C009 N004 C00M C00L 1.0(5) . . . . ? C009 C006 C00D C00E -3.1(5) . . . . ? C009 C006 C00G C008 -179.0(3) . . . . ? C009 C006 C00G C00L 0.2(4) . . . . ? C009 C007 C00J C00E 0.3(5) . . . . ? C00A N004 C009 C006 176.3(3) . . . . ? C00A N004 C009 C007 -3.5(4) . . . . ? C00A N004 C00M C00L -179.0(3) . . . . ? C00A C00B C00H C00C 1.5(5) . . . . ? C00B O003 C007 C009 9.4(4) . . . . ? C00B O003 C007 C00J -172.7(3) . . . . ? C00B C00A C00Q C00N 1.2(5) . . . . ? C00C C00F C00R C00V -176.0(3) . . . . ? C00C C00F C00X C012 176.2(3) . . . . ? C00C C00N C00Q C00A 0.7(5) . . . . ? C00D C006 C009 N004 -176.2(3) . . . . ? C00D C006 C009 C007 3.6(4) . . . . ? C00D C006 C00G C008 0.3(4) . . . . ? C00D C006 C00G C00L 179.4(3) . . . . ? C00D C00E C00J C007 0.2(5) . . . . ? C00D C00E C00O C00Z 19.2(5) . . . . ? C00D C00E C00O C01A -155.7(4) . . . . ? C00E C00O C00Z C013 176.9(4) . . . . ? C00E C00O C01A C01B -177.4(6) . . . . ? C00F C00C C00H C00B -178.6(3) . . . . ? C00F C00C C00N C00Q 177.5(3) . . . . ? C00F C00R C00V C014 -0.2(5) . . . . ? C00F C00X C012 C014 -0.3(6) . . . . ? C00G C006 C009 N004 3.1(4) . . . . ? C00G C006 C009 C007 -177.1(3) . . . . ? C00G C006 C00D C00E 177.6(3) . . . . ? C00G C008 C00U C016 -173.7(3) . . . . ? C00G C008 C010 C018 176.3(4) . . . . ? C00G C00L C00M N004 2.3(5) . . . . ? C00H C00C C00F C00R 152.7(3) . . . . ? C00H C00C C00F C00X -24.7(5) . . . . ? C00H C00C C00N C00Q -1.5(5) . . . . ? C00I C00L C00M N004 -175.0(3) . . . . ? C00I C00P C00S C011 0.3(6) . . . . ? C00I C00W C015 C011 0.5(6) . . . . ? C00J C007 C009 N004 177.5(3) . . . . ? C00J C007 C009 C006 -2.3(5) . . . . ? C00J C00E C00O C00Z -159.0(3) . . . . ? C00J C00E C00O C01A 26.1(6) . . . . ? F00K Sb01 F2 F2 -64.7(6) 2 . . 2 ? F00K Sb01 F2 F2 114.9(6) . . . 2 ? F00K Sb01 F2A F2A 73.5(8) 2 . . 2 ? F00K Sb01 F2A F2A -106.9(8) . . . 2 ? C00L C00I C00P C00S 175.5(3) . . . . ? C00L C00I C00W C015 -175.9(3) . . . . ? C00M N004 C009 C006 -3.7(4) . . . . ? C00M N004 C009 C007 176.5(3) . . . . ? C00M N004 C00A C00B -173.4(3) . . . . ? C00M N004 C00A C00Q 6.5(4) . . . . ? C00N C00C C00F C00R -26.2(5) . . . . ? C00N C00C C00F C00X 156.3(3) . . . . ? C00N C00C C00H C00B 0.4(5) . . . . ? C00O C00E C00J C007 178.5(3) . . . . ? C00O C00Z C013 C019 1.8(7) . . . . ? C00O C01A C01B C019 -0.6(11) . . . . ? C00P C00I C00L C00G 131.0(3) . . . . ? C00P C00I C00L C00M -51.7(4) . . . . ? C00P C00I C00W C015 0.1(5) . . . . ? C00P C00S C011 C015 0.2(6) . . . . ? C00Q C00A C00B O003 178.2(3) . . . . ? C00Q C00A C00B C00H -2.3(5) . . . . ? C00R C00F C00X C012 -1.3(5) . . . . ? C00R C00V C014 C012 -1.4(6) . . . . ? C00S C011 C015 C00W -0.6(6) . . . . ? C00U C008 C00G C006 110.2(4) . . . . ? C00U C008 C00G C00L -69.0(4) . . . . ? C00U C008 C010 C018 0.4(6) . . . . ? C00U C016 C017 C018 1.0(7) . . . . ? C00W C00I C00L C00G -53.1(4) . . . . ? C00W C00I C00L C00M 124.1(3) . . . . ? C00W C00I C00P C00S -0.5(5) . . . . ? C00X C00F C00R C00V 1.6(5) . . . . ? C00X C012 C014 C00V 1.7(6) . . . . ? C00Z C00O C01A C01B 7.4(9) . . . . ? C00Z C013 C019 C01B 5.3(8) . . . . ? C010 C008 C00G C006 -65.8(4) . . . . ? C010 C008 C00G C00L 115.1(4) . . . . ? C010 C008 C00U C016 2.3(5) . . . . ? C013 C019 C01B C01A -5.9(11) . . . . ? C016 C017 C018 C010 1.8(8) . . . . ? C01A C00O C00Z C013 -8.2(6) . . . . ? F1 Sb01 F2 F2 -155.1(8) 2 . . 2 ? F1 Sb01 F2 F2 33.6(8) . . . 2 ? F1A Sb01 F2A F2A 156.2(8) 2 . . 2 ? F1A Sb01 F2A F2A -31.4(10) . . . 2 ?