#------------------------------------------------------------------------------ #$Date: 2022-03-25 12:26:23 +0200 (Fri, 25 Mar 2022) $ #$Revision: 273998 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104883.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_8104883 loop_ _publ_author_name 'Luan, Ming-Zhu' 'Wang, Hui-yun' 'Zhang, Mei' 'Song, Jia' 'Hou, Gui-Ge' 'Zhao, Feng-Lan' 'Meng, Qing-Guo' _publ_section_title ; Crystal structure of (E)-2-(3,5-bis(trifluoromethyl)benzylidene)-7-methoxy-3,4-dihydronaphthalen- 1(2H)-one, C20H14F6O2 ; _journal_issue 1 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 61 _journal_page_last 63 _journal_paper_doi 10.1515/ncrs-2020-0446 _journal_volume 236 _journal_year 2021 _chemical_formula_moiety 'C20 H14 F6 O2' _chemical_formula_sum 'C20 H14 F6 O2' _chemical_formula_weight 400.31 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 115.474(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.791(2) _cell_length_b 8.5303(9) _cell_length_c 15.531(3) _cell_measurement_reflns_used 2344 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 25.6340 _cell_measurement_theta_min 2.6430 _cell_volume 1769.1(5) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 99.99(10) _diffrn_detector_area_resol_mean 5.2684 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method 'four-circle diffractometer' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0268 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 8090 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.496 _diffrn_reflns_theta_min 2.637 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.139 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.53431 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.503 _exptl_crystal_description block _exptl_crystal_F_000 816 _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.207 _refine_diff_density_min -0.268 _refine_diff_density_rms 0.038 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 282 _refine_ls_number_reflns 3297 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0901 _refine_ls_R_factor_gt 0.0574 _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^)+(0.0521P)^2^+0.7463P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1253 _refine_ls_wR_factor_ref 0.1451 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2189 _reflns_number_total 3297 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file suppl_j_ncrs-2020-0446_suppl.cif _cod_data_source_block bz08 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 8104883 _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 0.982 _shelx_estimated_absorpt_t_max 0.986 _shelx_res_file ; TITL bz08 in P2(1)/c bz08.res created by SHELXL-2017/1 at 16:30:39 on 27-Jun-2020 CELL 0.71073 14.7914 8.5303 15.5312 90.000 115.474 90.000 ZERR 4.00 0.0020 0.0009 0.0027 0.000 0.019 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O F UNIT 80 56 8 24 omit 5 1 3 omit -6 3 3 OMIT -3.00 51.00 L.S. 12 ACTA BOND $H FMAP 2 PLAN 20 delu 0.002 0.001 F2 C19 size 0.13 0.12 0.10 htab conf WGHT 0.052100 0.746300 FVAR 0.43284 0.50000 MOLE 1 C1 1 0.474615 0.115265 0.124088 11.00000 0.04739 0.05644 = 0.05372 -0.00497 0.02352 -0.00218 C2 1 0.369089 0.079824 0.108076 11.00000 0.04845 0.05196 = 0.05559 -0.00576 0.02752 -0.00515 C3 1 0.289419 0.175393 0.032544 11.00000 0.04839 0.07252 = 0.08011 0.00817 0.03160 -0.00171 AFIX 23 H3A 2 0.291862 0.282213 0.054855 11.00000 -1.20000 H3B 2 0.224084 0.132339 0.019421 11.00000 -1.20000 AFIX 0 C4 1 0.304696 0.174969 -0.058482 11.00000 0.05209 0.07906 = 0.06640 0.01231 0.01856 -0.00120 AFIX 23 H4A 2 0.294702 0.069663 -0.084519 11.00000 -1.20000 H4B 2 0.255408 0.242855 -0.105403 11.00000 -1.20000 AFIX 0 C5 1 0.426147 0.309321 -0.108974 11.00000 0.06375 0.07564 = 0.05727 0.00859 0.02810 0.00633 AFIX 43 H5 2 0.373400 0.328156 -0.168287 11.00000 -1.20000 AFIX 0 C6 1 0.520707 0.360036 -0.091326 11.00000 0.07606 0.06838 = 0.06193 0.00825 0.04557 0.00714 AFIX 43 H6 2 0.531200 0.413260 -0.138502 11.00000 -1.20000 AFIX 0 C7 1 0.600230 0.332446 -0.003977 11.00000 0.05715 0.06239 = 0.06075 -0.00400 0.03885 0.00161 C8 1 0.584681 0.252292 0.065191 11.00000 0.05109 0.06209 = 0.04961 -0.00474 0.02714 -0.00045 AFIX 43 H8 2 0.638189 0.231863 0.123758 11.00000 -1.20000 AFIX 0 C9 1 0.488387 0.201390 0.047558 11.00000 0.05074 0.04729 = 0.04914 -0.00420 0.02813 0.00005 C10 1 0.407963 0.230237 -0.039586 11.00000 0.05586 0.05246 = 0.05492 0.00048 0.02770 0.00284 C11 1 0.775073 0.356647 0.091081 11.00000 0.06032 0.14129 = 0.09115 0.00971 0.03747 -0.01872 AFIX 137 H11A 2 0.765592 0.399739 0.143713 11.00000 -1.50000 H11B 2 0.833515 0.402354 0.089219 11.00000 -1.50000 H11C 2 0.783664 0.245171 0.098772 11.00000 -1.50000 AFIX 0 C12 1 0.355702 -0.035928 0.158947 11.00000 0.05019 0.05395 = 0.05538 -0.00153 0.02613 -0.00002 AFIX 43 H12 2 0.413263 -0.086342 0.201750 11.00000 -1.20000 AFIX 0 C13 1 0.259781 -0.093433 0.155143 11.00000 0.05242 0.05183 = 0.04846 -0.00372 0.02668 -0.00741 C14 1 0.244005 -0.254564 0.154446 11.00000 0.06468 0.04966 = 0.05467 -0.00033 0.03340 0.00323 AFIX 43 H14 2 0.294294 -0.323454 0.158182 11.00000 -1.20000 AFIX 0 C15 1 0.153866 -0.313039 0.148224 11.00000 0.07407 0.04475 = 0.05456 -0.00099 0.03515 -0.00874 C16 1 0.079671 -0.213384 0.146178 11.00000 0.06255 0.05517 = 0.06157 -0.00378 0.03569 -0.01390 AFIX 43 H16 2 0.019643 -0.253201 0.142653 11.00000 -1.20000 AFIX 0 C17 1 0.095598 -0.054205 0.149422 11.00000 0.05297 0.05047 = 0.05648 -0.00389 0.03094 -0.00640 C18 1 0.184319 0.005316 0.153339 11.00000 0.05900 0.04793 = 0.06135 -0.00576 0.03388 -0.00758 AFIX 43 H18 2 0.193578 0.113288 0.154787 11.00000 -1.20000 AFIX 0 C19 1 0.137692 -0.485979 0.144428 11.00000 0.10064 0.05120 = 0.10127 0.00240 0.06313 -0.00519 C20 1 0.017689 0.055592 0.149878 11.00000 0.06444 0.06290 = 0.08063 -0.00352 0.03976 -0.00376 PART 1 F1 4 0.191972 -0.555875 0.220299 10.50000 0.13157 0.07977 = 0.11883 0.06268 0.01243 -0.00756 F3 4 0.042164 -0.517678 0.129119 10.50000 0.07827 0.04877 = 0.17999 -0.00891 0.06059 -0.02704 F6 4 -0.060697 -0.010284 0.154475 10.50000 0.11959 0.06957 = 0.21323 0.00550 0.13416 -0.00535 PART 2 F1' 4 0.228692 -0.566053 0.188297 10.50000 0.13979 0.04715 = 0.18454 0.00635 0.04148 -0.00348 F3' 4 0.081857 -0.537410 0.177565 10.50000 0.34950 0.05974 = 0.33302 -0.00243 0.30782 -0.02532 F6' 4 -0.067711 -0.015632 0.127646 10.50000 0.04056 0.10768 = 0.23204 -0.04752 0.05253 -0.01543 PART 0 F2 4 0.128626 -0.547581 0.063827 11.00000 0.18699 0.06981 = 0.14331 -0.03170 0.10238 -0.02313 F4 4 -0.009849 0.159733 0.079540 11.00000 0.11146 0.09846 = 0.11343 0.02667 0.05950 0.04126 F5 4 0.048950 0.142339 0.227603 11.00000 0.10722 0.10956 = 0.10896 -0.03155 0.06094 0.01610 O1 3 0.546026 0.073332 0.196554 11.00000 0.05177 0.10405 = 0.06072 0.01726 0.02100 -0.00989 O2 3 0.690884 0.389817 0.005561 11.00000 0.06318 0.10318 = 0.07665 0.00572 0.04672 -0.00910 HKLF 4 REM bz08 in P2(1)/c REM R1 = 0.0574 for 2189 Fo > 4sig(Fo) and 0.0901 for all 3297 data REM 282 parameters refined using 1 restraints END WGHT 0.0524 0.7430 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.207, deepest hole -0.268, 1-sigma level 0.038 Q1 1 0.0470 0.1886 0.1555 11.00000 0.05 0.21 Q2 1 0.0274 0.0158 0.2502 11.00000 0.05 0.20 Q3 1 0.0741 -0.5475 0.0860 11.00000 0.05 0.19 Q4 1 0.1997 -0.5318 0.1192 11.00000 0.05 0.16 Q5 1 0.0840 -0.1177 0.1072 11.00000 0.05 0.15 Q6 1 0.6742 0.4083 -0.0699 11.00000 0.05 0.14 Q7 1 0.2113 -0.2890 0.1896 11.00000 0.05 0.14 Q8 1 0.2254 0.2005 0.0643 11.00000 0.05 0.13 Q9 1 0.4207 -0.1287 0.1773 11.00000 0.05 0.13 Q10 1 0.4389 0.2611 0.0200 11.00000 0.05 0.13 Q11 1 -0.0441 0.0576 0.0671 11.00000 0.05 0.12 Q12 1 0.1339 0.2393 0.1396 11.00000 0.05 0.12 Q13 1 0.3639 0.0787 0.1642 11.00000 0.05 0.12 Q14 1 0.1696 0.1745 0.1036 11.00000 0.05 0.12 Q15 1 0.5531 0.3893 -0.0161 11.00000 0.05 0.12 Q16 1 0.0570 -0.0295 0.1419 11.00000 0.05 0.12 Q17 1 0.3019 0.2742 0.0957 11.00000 0.05 0.12 Q18 1 0.5285 0.1861 0.1974 11.00000 0.05 0.12 Q19 1 0.0833 -0.5787 0.2211 11.00000 0.05 0.12 Q20 1 0.1837 -0.6252 0.2441 11.00000 0.05 0.11 ; _shelx_hkl_file ; 0 0 -2 382.72 5.32 0 0 -3 0.71 0.52 0 0 -4 3621.03 23.25 0 0 -5 0.63 0.66 0 0 -6 313.10 8.43 0 0 -7 0.05 0.86 0 0 -8 4.83 1.11 0 0 -9 -0.20 1.06 0 0 -10 137.06 7.45 0 0 -11 2.48 1.54 0 0 -12 11.80 2.74 0 0 -13 10.10 2.87 0 0 -14 31.27 4.43 0 0 -14 31.59 3.03 0 0 -15 6.20 2.47 0 0 -15 3.84 1.30 0 0 -16 9.05 2.61 0 0 -17 2.02 1.53 0 -1 0 -0.02 0.06 0 -1 -1 112.56 1.72 0 1 1 115.34 1.88 0 -1 -1 113.68 2.34 0 -1 -2 2.23 0.44 0 -1 2 3.31 0.43 0 -1 3 1931.88 11.59 0 1 -3 1915.04 10.94 0 1 -4 456.39 6.03 0 -1 -4 454.01 8.47 0 1 -5 0.78 0.41 0 -1 -5 0.39 0.63 0 1 -6 542.85 7.90 0 -1 -6 523.72 11.06 0 1 -7 45.86 3.72 0 -1 -7 44.94 3.54 0 1 -7 44.56 2.45 0 -1 -8 284.03 9.46 0 1 -8 284.02 6.54 0 1 -8 286.39 9.75 0 1 -9 73.49 5.30 0 1 -9 73.48 3.56 0 1 9 89.59 6.01 0 -1 -9 79.06 5.29 0 1 -10 0.89 0.54 0 1 -10 -0.03 1.20 0 1 -11 34.42 2.67 0 -1 -11 34.71 3.94 0 1 -11 27.60 3.73 0 1 -12 4.33 1.83 0 -1 -12 3.85 1.65 0 1 -13 0.51 1.13 0 -1 -13 0.99 1.01 0 -1 -14 10.21 2.82 0 1 -14 13.52 3.21 0 1 -14 10.87 1.75 0 -1 -15 2.44 1.83 0 1 -15 -0.60 1.39 0 1 -15 1.73 0.88 0 1 -16 1.05 1.62 0 -1 -16 -0.97 1.10 0 1 -17 1.95 1.94 0 -1 -17 0.29 1.01 0 -2 0 381.02 5.34 0 2 1 276.05 3.40 0 -2 -1 273.81 4.58 0 -2 -1 277.40 3.31 0 2 2 1802.96 10.88 0 -2 -2 1782.73 9.38 0 -2 -2 1777.30 13.00 0 -2 -3 39.60 1.77 0 -2 3 46.76 2.05 0 -2 -3 43.36 2.27 0 -2 4 403.80 6.62 0 -2 -4 398.16 6.68 0 -2 -4 405.37 7.88 0 -2 5 37.10 2.15 0 -2 -5 34.28 2.51 0 -2 6 273.94 6.30 0 2 -6 252.53 5.34 0 -2 -6 262.53 7.65 0 2 -7 121.52 4.00 0 -2 -7 120.10 5.65 0 -2 -8 20.08 2.46 0 2 -8 20.30 1.76 0 2 -9 0.66 0.36 0 -2 -9 -0.11 0.86 0 2 9 -0.48 0.85 0 2 -10 1.48 1.32 0 2 -10 0.85 0.57 0 -2 -10 -0.84 1.04 0 -2 -11 44.51 4.44 0 2 -11 43.38 4.65 0 -2 -12 5.26 1.72 0 2 -12 6.64 2.07 0 -2 -13 -1.68 1.56 0 2 -13 -2.19 1.51 0 2 -14 0.88 0.52 0 2 -14 2.24 1.48 0 -2 -14 1.29 1.40 0 2 -15 0.32 0.56 0 -2 -15 1.98 1.32 0 2 -15 1.44 1.36 0 -2 -16 -0.59 0.89 0 2 -16 0.98 1.21 0 2 -17 -0.25 1.58 0 -2 -17 0.84 1.12 0 -3 0 0.13 0.27 0 3 0 0.20 0.21 0 -3 -1 28.68 1.81 0 3 1 27.36 1.32 0 -3 -2 828.71 10.11 0 -3 -2 830.38 7.06 0 3 2 816.72 7.86 0 -3 -3 192.15 3.68 0 -3 -3 187.37 5.15 0 3 3 193.43 4.62 0 -3 4 87.26 3.36 0 -3 -4 81.23 2.80 0 -3 -4 87.16 3.81 0 -3 -5 0.24 0.37 0 -3 5 0.01 0.39 0 -3 -5 0.68 0.53 0 -3 6 10.85 1.45 0 -3 -6 10.94 1.63 0 -3 -6 9.76 1.32 0 -3 -7 368.96 8.43 0 -3 7 392.56 8.61 0 -3 -7 370.71 9.77 0 -3 -8 20.17 2.16 0 -3 -8 18.33 2.45 0 3 8 20.31 3.00 0 -3 -9 14.50 2.30 0 -3 -10 39.39 3.90 0 -3 -11 80.05 5.63 0 3 -12 7.23 2.43 0 -3 -12 5.83 1.75 0 -3 -13 14.79 3.02 0 3 -13 13.42 3.05 0 -3 -14 3.11 1.40 0 3 -14 4.77 2.30 0 3 -15 4.26 2.23 0 -3 -15 2.31 1.54 0 3 -16 0.92 1.31 0 -3 -16 1.50 1.44 0 4 0 74.68 2.55 0 4 1 547.77 6.82 0 -4 -1 543.92 9.10 0 4 2 32.77 1.73 0 -4 -2 33.61 2.32 0 4 3 85.58 3.21 0 -4 -3 83.90 3.75 0 -4 -3 88.87 2.70 0 4 4 259.73 6.25 0 -4 -4 269.92 7.05 0 -4 4 276.05 6.71 0 -4 -4 264.60 4.95 0 -4 5 0.63 0.46 0 -4 -5 1.01 0.42 0 -4 -6 108.90 5.05 0 4 6 111.82 6.25 0 -4 6 110.92 4.70 0 -4 -6 100.07 3.66 0 -4 -7 11.55 1.46 0 -4 -7 10.49 1.72 0 -4 7 10.52 1.59 0 4 7 12.92 2.46 0 -4 8 12.48 1.77 0 -4 -8 9.64 1.46 0 -4 -8 9.69 1.82 0 -4 9 4.48 1.25 0 -4 -9 4.62 1.16 0 -4 -9 4.48 1.50 0 -4 -10 156.03 6.37 0 -4 -10 166.24 7.60 0 -4 -11 8.61 2.03 0 -4 -11 4.15 1.25 0 -4 -12 4.01 1.44 0 -4 -13 3.58 1.74 0 -4 -14 -0.52 0.77 0 4 -14 0.26 1.32 0 -4 -15 7.86 2.33 0 4 -15 3.01 2.14 0 -4 -16 3.58 1.67 0 4 -16 6.96 2.94 0 5 0 -0.33 0.61 0 5 0 -0.06 0.31 0 -5 -1 19.28 1.94 0 5 1 19.61 2.05 0 5 -1 16.87 1.86 0 5 1 18.12 1.43 0 -5 -2 2.11 0.71 0 5 2 2.36 0.64 0 5 -2 2.07 0.66 0 5 2 2.52 0.82 0 -5 -3 122.67 5.05 0 5 3 125.93 5.54 0 5 -3 122.30 5.12 0 5 3 119.93 4.11 0 -5 -4 12.65 1.17 0 5 4 13.87 2.08 0 5 4 12.38 1.49 0 -5 -4 11.99 1.67 0 5 5 18.55 2.57 0 -5 -5 19.09 1.48 0 -5 -5 24.73 2.47 0 -5 5 19.87 2.11 0 -5 -6 20.73 2.31 0 5 6 20.19 2.84 0 -5 -6 21.03 1.63 0 -5 6 18.46 2.12 0 -5 -7 14.02 2.02 0 -5 -7 14.91 1.51 0 -5 7 12.60 1.84 0 -5 -8 37.30 3.41 0 -5 8 35.92 3.17 0 -5 -8 36.97 2.51 0 -5 -9 17.39 2.60 0 -5 -9 21.07 2.07 0 -5 9 23.63 2.70 0 -5 -10 4.94 1.19 0 -5 -10 4.84 1.58 0 -5 10 3.66 1.14 0 -5 -11 0.38 0.49 0 -5 -11 -2.05 1.15 0 -5 -12 2.27 1.14 0 -5 -13 1.25 0.94 0 -5 -14 3.34 1.42 0 -5 -15 0.48 1.34 0 5 -15 -2.36 2.29 0 6 0 13.04 1.36 0 6 0 15.65 2.06 0 6 -1 96.70 3.67 0 6 1 107.44 5.30 0 6 1 101.70 3.75 0 6 -1 100.57 4.97 0 6 2 15.51 1.47 0 -6 -2 17.81 2.24 0 6 2 19.84 2.40 0 6 -2 17.88 2.17 0 -6 -3 3.36 1.08 0 6 3 3.93 0.86 0 -6 -4 0.06 0.51 0 6 4 0.28 0.53 0 -6 -5 4.52 0.76 0 -6 5 4.22 1.17 0 -6 -5 5.57 1.46 0 -6 6 5.53 1.39 0 -6 -6 6.03 0.93 0 -6 -7 1.09 0.75 0 -6 -7 0.65 0.37 0 -6 -8 6.65 1.59 0 -6 -8 5.93 1.03 0 -6 -9 0.32 0.38 0 -6 -9 -0.41 0.75 0 -6 -10 1.76 1.15 0 -6 -10 1.01 0.63 0 -6 -11 2.89 1.38 0 -6 -12 1.22 0.85 0 -6 -13 0.97 1.05 0 -6 -14 -1.01 0.80 0 7 0 0.44 0.48 0 7 -1 14.00 1.59 0 7 1 13.37 1.52 0 7 2 0.45 0.55 0 -7 -2 1.44 1.14 0 7 -2 0.63 0.45 0 -7 -3 -0.33 0.50 0 7 3 1.32 0.72 0 -7 -4 1.84 0.86 0 7 4 1.27 0.76 0 -7 -5 1.77 0.97 0 -7 -6 23.31 2.83 0 -7 -7 15.44 1.58 0 -7 -7 21.94 2.88 0 -7 -8 -0.38 0.58 0 -7 -9 2.10 1.12 0 -7 -10 0.86 1.16 0 -7 -11 -0.39 0.85 0 -7 -12 -0.58 0.81 0 -7 -13 -0.42 0.82 0 8 0 10.18 1.45 0 8 -1 0.78 0.56 0 8 1 0.33 0.42 0 8 -2 0.01 0.46 0 8 2 0.22 0.37 0 8 -3 0.18 0.46 0 -8 -3 1.28 0.76 0 8 3 1.68 0.87 0 -8 -4 0.96 0.67 0 8 4 2.14 0.93 0 -8 -5 -0.95 0.90 0 8 5 2.22 1.05 0 -8 -6 0.03 0.62 0 -8 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-1.31 1.22 15 0 -12 0.37 0.78 15 0 -11 -0.30 0.85 15 0 -10 1.01 0.79 15 0 -9 -0.83 0.88 15 0 -8 16.94 2.68 -15 0 8 20.54 3.01 -15 0 7 1.02 1.06 15 0 -7 -0.40 0.68 -15 0 6 4.13 1.47 15 0 -6 4.23 1.35 15 0 -5 0.36 0.82 -15 0 5 1.39 1.28 15 0 -4 3.14 1.11 -15 0 4 4.20 1.34 15 0 -3 -0.03 0.59 -15 0 3 0.32 0.62 15 0 -2 0.41 0.48 -15 0 2 1.35 0.86 -15 0 1 -0.37 0.87 -15 0 0 1.04 0.67 -15 0 -1 1.13 0.65 -15 0 -2 3.25 1.16 -15 0 -3 -0.22 0.62 15 1 -17 -2.97 1.76 15 -1 -17 -4.04 2.16 15 1 -16 -1.98 1.69 15 -1 -16 1.09 1.22 15 1 -15 -1.44 1.33 15 1 -14 3.62 1.88 15 1 -13 2.78 1.15 15 1 -12 0.54 0.85 15 1 -11 0.99 0.98 15 1 -10 0.82 0.76 -15 1 9 2.34 1.15 15 1 -9 2.53 1.37 15 -1 -9 3.05 1.26 -15 1 8 6.33 1.82 15 1 -8 5.00 1.52 15 -1 -8 4.59 1.50 15 1 -7 7.76 1.88 15 -1 -7 8.52 1.79 -15 1 7 8.56 1.96 -15 -1 6 22.76 2.96 -15 1 6 23.66 3.20 15 -1 -6 18.00 2.56 15 1 -6 21.29 2.83 15 -1 -5 2.33 1.02 -15 -1 5 1.19 0.69 15 1 -5 2.08 0.92 -15 1 5 1.51 0.97 15 -1 -4 9.00 1.67 15 1 -4 9.78 1.74 -15 1 4 11.14 2.08 -15 -1 4 12.22 2.15 15 1 -3 1.93 0.90 15 -1 -3 0.15 0.47 -15 1 3 0.51 0.75 -15 -1 3 -0.18 0.66 -15 1 2 0.38 0.51 -15 -1 2 1.37 0.79 15 -1 -2 0.61 0.60 -15 1 1 2.23 0.89 -15 -1 1 2.46 1.04 -15 1 0 1.11 0.82 -15 -1 0 0.61 0.68 -15 1 -1 2.98 1.11 -15 -1 -1 2.25 0.93 -15 1 -2 -0.50 0.83 -15 1 -3 0.11 0.61 -15 1 -4 0.13 0.57 -15 1 -5 -0.14 0.80 15 2 -16 -0.31 1.01 15 2 -15 2.56 1.61 15 2 -14 -0.87 0.98 15 2 -13 7.43 2.21 15 2 -12 1.13 1.15 15 2 -11 2.13 1.41 -15 2 10 15.11 2.99 15 2 -10 17.14 2.97 15 2 -9 -0.33 0.71 -15 2 9 0.05 0.99 -15 2 8 1.24 1.13 15 2 -8 4.35 1.59 15 2 -7 0.50 0.95 -15 2 7 0.60 0.82 -15 2 6 0.48 0.76 15 2 -6 0.15 0.65 -15 2 5 3.58 1.38 15 2 -5 1.54 0.80 -15 -2 4 1.83 0.81 -15 2 4 3.46 1.28 15 -2 -4 1.30 0.77 -15 -2 3 1.18 0.63 -15 2 3 1.97 0.92 15 -2 -3 1.67 0.95 15 -2 -2 0.63 0.72 -15 -2 2 0.80 0.49 -15 2 1 2.12 0.92 -15 -2 1 2.04 0.86 -15 2 0 -0.22 0.67 -15 2 -1 2.36 1.08 -15 2 -2 0.02 0.56 -15 2 -3 0.22 0.68 -15 2 -4 -1.58 1.02 -15 2 -5 -0.43 0.72 -15 2 -6 -0.05 1.01 15 3 -15 6.73 2.31 15 3 -14 25.93 4.04 15 3 -13 0.62 1.13 15 3 -12 1.40 1.18 -15 3 11 6.21 2.00 15 3 -11 3.30 1.71 -15 3 10 -0.78 1.28 15 3 -10 1.23 1.34 15 3 -9 1.44 1.19 -15 3 9 0.66 0.86 15 3 -8 1.14 0.93 -15 3 8 2.42 1.33 15 3 -7 0.67 0.83 -15 3 7 2.20 1.34 15 3 -6 1.41 0.88 -15 3 6 0.13 0.94 -15 3 5 -0.42 0.62 -15 3 4 0.01 0.90 -15 3 3 1.00 0.96 -15 3 2 1.00 0.87 15 -3 -2 -0.60 0.62 -15 3 1 1.54 1.08 -15 3 0 0.09 0.64 -15 3 -1 0.17 0.78 -15 3 -2 3.32 1.32 -15 3 -3 6.33 1.74 -15 3 -4 0.53 0.84 15 4 -14 0.50 1.03 15 4 -13 2.36 1.51 15 4 -12 1.70 1.30 15 4 -11 0.77 1.23 -15 4 11 0.99 1.49 -15 4 10 0.38 1.34 15 4 -10 4.08 1.61 15 4 -9 3.37 1.74 -15 4 9 1.23 1.08 -15 4 8 0.66 1.07 -15 4 7 7.73 2.09 -15 4 6 0.93 0.81 -15 4 5 1.57 0.96 -15 4 4 0.40 1.13 -15 4 3 3.41 1.17 -15 4 2 -0.76 0.84 -15 4 1 3.44 1.33 -15 4 0 -0.01 0.62 -15 4 -1 -0.36 0.94 -15 4 -2 4.30 1.57 -15 5 12 -2.25 1.76 -15 5 11 -1.05 1.73 -15 5 10 3.79 1.88 -15 5 9 0.69 1.20 -15 5 8 2.45 1.12 -15 5 7 0.90 1.04 -15 5 6 0.11 0.86 -15 5 5 0.39 0.83 -15 5 4 1.82 1.11 -15 5 3 0.84 0.93 -15 5 2 -0.12 0.78 -15 5 1 0.43 0.88 -15 5 0 0.23 0.83 -15 6 10 -2.11 1.76 -15 6 9 1.96 1.63 -15 6 8 15.46 3.35 -15 6 7 2.85 1.19 -15 6 6 4.34 1.77 -15 6 5 5.76 1.96 -15 6 4 -0.50 0.91 -15 6 3 6.45 1.91 16 0 -16 4.68 2.14 16 0 -15 -0.69 1.08 16 0 -14 4.07 1.81 16 0 -13 1.40 1.14 16 0 -12 -0.82 1.15 16 0 -11 0.03 0.91 16 0 -10 1.58 0.81 16 0 -9 -0.15 0.79 -16 0 8 4.70 1.72 16 0 -8 2.77 1.11 -16 0 7 -0.24 0.91 16 0 -7 0.55 0.69 -16 0 6 -0.22 0.87 16 0 -6 -0.11 0.68 16 0 -5 -0.46 0.64 -16 0 5 -0.98 0.98 16 0 -4 0.54 0.67 -16 0 4 0.70 0.63 16 0 -3 0.46 0.72 -16 0 3 1.27 0.99 -16 0 2 5.87 1.60 -16 0 1 0.61 1.02 -16 0 0 -0.51 0.64 -16 0 -1 1.87 1.06 16 1 -16 2.70 1.70 16 -1 -16 0.11 0.97 16 1 -15 -1.59 1.34 16 -1 -15 -0.21 1.12 16 1 -14 -1.24 1.30 16 -1 -14 0.73 0.95 16 1 -13 0.39 0.79 16 -1 -13 0.03 0.89 16 1 -12 7.78 2.21 16 -1 -12 3.77 1.42 16 1 -11 1.51 0.96 16 -1 -11 0.83 0.90 16 1 -10 0.68 0.86 16 -1 -10 2.02 1.19 -16 1 9 -1.71 1.47 16 1 -9 -1.50 1.35 16 -1 -9 -0.28 0.66 -16 1 8 2.19 1.36 16 1 -8 1.44 1.07 16 -1 -8 2.46 1.14 -16 1 7 -0.09 0.77 16 1 -7 -0.31 0.92 16 -1 -7 -0.35 0.55 16 -1 -6 0.74 0.77 -16 -1 6 3.12 1.38 16 1 -6 0.63 0.88 -16 1 6 0.36 0.68 -16 -1 5 3.56 1.39 16 -1 -5 5.25 1.40 16 1 -5 3.89 1.32 -16 1 5 5.53 1.64 16 -1 -4 -0.31 0.83 16 1 -4 1.46 1.06 -16 1 4 -0.40 1.01 -16 -1 4 -0.66 0.72 -16 1 3 4.85 1.40 16 -1 -3 4.91 1.28 -16 -1 3 2.89 1.20 -16 1 2 0.55 0.74 -16 -1 2 -0.20 0.60 -16 1 1 1.42 0.90 -16 -1 1 2.70 1.12 -16 1 0 8.32 1.80 -16 1 -1 3.32 1.37 -16 1 -2 1.43 0.87 -16 1 -3 0.32 0.74 16 2 -15 1.86 1.43 16 2 -14 -1.12 0.98 16 2 -13 0.00 0.85 16 2 -12 -1.63 1.36 16 2 -11 -0.27 0.88 16 2 -10 0.20 0.86 -16 2 10 -0.69 1.24 -16 2 9 2.76 1.50 16 2 -9 0.70 0.77 -16 2 8 -0.75 1.28 16 2 -8 0.28 0.79 16 2 -7 14.40 2.60 -16 2 7 16.76 3.00 16 2 -6 5.88 1.68 16 -2 -6 3.59 1.25 -16 2 6 5.18 1.65 -16 2 5 2.32 1.31 16 -2 -5 0.23 0.78 16 2 -5 1.19 1.00 -16 2 4 0.39 0.62 16 -2 -4 1.15 0.95 16 -2 -3 0.44 0.62 -16 2 3 1.84 1.07 -16 2 2 0.31 0.63 -16 2 1 3.43 1.26 -16 2 0 3.19 1.21 -16 2 -1 5.99 1.70 -16 2 -2 3.54 1.49 -16 2 -3 0.27 0.71 -16 2 -4 0.95 0.77 16 3 -14 2.45 1.61 16 3 -13 5.26 1.94 16 3 -12 0.99 1.11 -16 3 11 1.90 1.39 16 3 -11 1.44 1.02 -16 3 10 1.43 1.20 16 3 -10 2.48 1.55 -16 3 9 1.37 1.47 16 3 -9 0.72 0.90 16 3 -8 0.15 0.75 -16 3 8 1.05 1.22 16 3 -7 2.21 1.22 -16 3 7 3.15 1.65 -16 3 6 0.69 0.87 -16 3 5 6.26 1.79 -16 3 4 0.77 0.90 -16 3 3 -0.63 0.87 -16 3 2 1.28 0.92 -16 3 1 -0.66 0.84 -16 3 0 -0.70 0.87 -16 3 -1 -0.30 0.76 -16 3 -2 2.92 1.48 -16 3 -3 1.97 1.23 16 4 -13 3.32 1.71 16 4 -12 2.89 1.64 -16 4 12 -0.38 1.31 -16 4 11 7.17 2.37 16 4 -11 8.10 2.30 -16 4 10 0.05 1.07 16 4 -10 1.59 1.29 -16 4 9 18.29 3.42 -16 4 8 3.88 1.79 -16 4 7 1.98 1.37 -16 4 6 1.58 1.38 -16 4 5 0.52 0.88 -16 4 4 3.61 1.47 -16 4 3 1.40 1.02 -16 4 2 0.17 0.79 -16 4 1 1.75 1.00 -16 4 0 -0.06 0.77 -16 5 11 1.54 1.11 -16 5 10 12.78 3.14 -16 5 9 1.15 1.17 -16 5 8 0.77 1.01 -16 5 7 -0.39 1.03 -16 5 6 1.16 1.20 -16 5 5 2.39 1.23 -16 5 4 -0.56 0.90 -16 5 3 0.55 1.10 17 0 -15 0.53 1.12 17 0 -14 2.60 1.50 17 0 -13 0.06 0.89 17 0 -12 1.24 1.06 17 0 -11 0.20 0.75 17 0 -10 1.71 1.12 17 0 -9 0.44 0.79 17 0 -8 -0.56 0.79 -17 0 7 0.30 1.03 17 0 -7 0.15 0.62 -17 0 6 5.09 1.64 17 0 -6 6.50 1.75 17 0 -5 -0.47 0.86 -17 0 5 1.58 1.23 17 0 -4 3.89 1.28 -17 0 4 4.55 1.56 -17 0 3 0.58 0.71 -17 0 2 22.15 3.19 -17 0 1 2.63 1.30 17 1 -15 -0.17 0.95 17 -1 -15 0.47 1.11 17 1 -14 2.53 1.27 17 -1 -14 0.50 0.78 17 1 -13 0.02 1.01 17 -1 -13 1.58 1.16 17 1 -12 -0.80 0.86 17 -1 -12 -0.29 0.80 17 1 -11 0.45 0.97 17 -1 -11 0.06 0.74 17 1 -10 0.07 0.72 17 -1 -10 1.71 1.33 -17 1 9 0.53 0.82 17 1 -9 -0.32 0.79 17 -1 -9 -0.37 0.64 17 -1 -8 -0.73 0.69 -17 1 8 0.02 1.24 17 1 -8 -0.26 0.99 -17 1 7 5.14 1.71 17 -1 -7 4.60 1.46 17 1 -7 6.50 1.75 -17 -1 6 0.66 0.70 17 -1 -6 -0.18 0.73 17 1 -6 0.27 0.94 -17 1 6 -0.33 0.85 -17 -1 5 2.76 1.06 17 1 -5 2.15 1.14 17 -1 -5 0.63 0.67 -17 1 5 4.13 1.55 -17 -1 4 0.80 0.73 17 1 -4 1.92 0.99 17 -1 -4 0.29 0.60 -17 1 4 -0.49 1.06 -17 1 3 -0.76 0.63 -17 -1 3 1.47 0.84 -17 1 2 1.73 1.17 -17 1 1 3.43 1.29 -17 1 0 -0.24 0.84 -17 1 -1 1.55 0.95 17 2 -14 0.90 0.95 17 2 -13 2.94 1.49 17 2 -12 -0.30 0.95 17 2 -11 3.45 1.58 -17 2 10 -0.78 1.81 17 2 -10 1.10 0.99 -17 2 9 2.50 1.63 17 2 -9 0.48 0.87 -17 2 8 1.73 1.39 17 -2 -8 -0.34 0.72 17 2 -8 -0.12 0.65 17 -2 -7 -0.26 0.61 -17 2 7 -0.55 1.19 17 2 -6 4.77 1.52 -17 2 6 2.47 1.38 17 -2 -6 2.99 1.23 17 -2 -5 0.00 0.77 -17 2 5 -0.01 0.80 -17 2 4 4.38 1.68 -17 2 3 2.29 1.25 -17 2 2 0.41 0.81 -17 2 1 0.24 0.91 -17 2 0 1.64 1.08 -17 2 -1 2.04 1.25 -17 2 -2 2.02 1.26 17 3 -13 9.89 2.52 17 3 -12 3.82 1.88 17 3 -11 -2.33 1.52 -17 3 11 0.68 0.94 -17 3 10 5.11 1.89 17 3 -10 7.98 2.21 -17 3 9 6.93 2.24 17 3 -9 9.49 2.38 17 3 -8 2.66 1.47 -17 3 8 0.56 1.06 -17 3 7 1.33 1.48 -17 3 6 1.56 1.28 17 -3 -5 0.77 0.96 -17 3 5 -0.09 1.09 -17 3 4 4.07 1.50 -17 3 3 2.40 1.17 -17 3 2 0.18 0.93 -17 3 1 0.35 0.68 -17 3 0 2.69 1.23 -17 3 -1 0.00 0.72 17 4 -12 1.77 1.36 -17 4 11 0.09 1.20 17 4 -11 3.78 1.72 -17 4 10 7.98 2.45 -17 4 9 2.65 1.21 -17 4 8 4.12 1.96 -17 4 7 6.75 2.21 -17 4 6 3.68 1.51 -17 4 5 0.84 1.17 -17 4 4 0.49 1.12 -17 4 3 4.38 1.80 -17 4 2 -1.37 1.39 18 0 -14 -0.28 0.89 18 0 -13 -1.44 1.53 18 0 -12 -1.00 0.72 18 0 -11 -2.24 1.22 18 0 -10 5.47 1.74 18 0 -9 0.34 0.73 18 0 -8 -0.04 0.84 -18 0 7 1.36 1.44 18 0 -7 0.70 0.88 -18 0 6 3.18 1.85 18 0 -6 4.01 1.40 -18 0 5 -1.20 1.01 -18 0 4 4.77 1.76 -18 0 3 0.93 1.35 18 1 -13 0.51 1.01 18 -1 -13 0.67 0.88 18 1 -12 -2.77 1.50 18 -1 -12 1.16 1.04 18 -1 -11 2.20 1.30 18 1 -11 1.22 1.10 18 -1 -10 1.50 1.13 18 1 -10 1.25 1.02 18 -1 -9 -0.59 0.97 -18 1 9 -0.38 0.86 -18 1 8 0.34 0.94 18 -1 -8 0.99 1.02 18 1 -8 1.06 0.88 -18 1 7 0.05 0.93 18 -1 -7 -1.11 1.00 18 1 -7 2.30 1.14 18 1 -6 1.67 1.00 18 -1 -6 0.45 0.97 -18 1 6 0.88 0.97 -18 1 5 0.35 0.82 -18 1 4 1.28 1.02 -18 1 3 2.15 1.24 -18 1 2 -0.31 0.94 -18 1 1 3.11 1.28 18 2 -13 2.46 1.75 18 -2 -13 0.23 0.87 18 2 -12 3.74 1.68 18 -2 -12 3.74 1.52 18 2 -11 1.34 1.10 18 -2 -11 -0.09 0.77 -18 2 10 0.64 1.08 18 -2 -10 -0.04 1.02 -18 2 9 -0.36 0.94 18 2 -9 1.70 1.10 -18 2 8 0.66 1.05 18 2 -8 0.80 1.04 18 -2 -8 -0.08 0.94 18 2 -7 1.77 1.11 -18 2 7 0.62 1.14 18 -2 -7 0.93 1.06 18 -2 -6 1.11 0.98 -18 2 6 0.14 0.82 -18 2 5 1.82 1.11 -18 2 4 0.64 0.75 -18 2 3 2.65 1.38 -18 2 2 6.17 1.84 -18 2 1 0.93 0.71 -18 2 0 -0.35 0.75 18 3 -12 6.21 2.03 -18 3 11 6.49 2.51 18 3 -11 2.77 1.55 18 3 -10 2.32 1.32 -18 3 10 -1.55 1.44 -18 3 9 1.83 1.20 18 3 -9 0.49 0.85 -18 3 8 -0.26 0.94 18 -3 -7 -0.01 0.67 -18 3 7 -0.17 1.04 -18 3 6 1.12 1.16 -18 3 5 -1.05 0.91 -18 3 4 2.65 1.41 -18 3 3 1.25 1.02 -18 3 2 0.13 0.87 19 0 -12 1.88 1.18 19 0 -11 -1.30 1.27 19 0 -10 0.39 0.74 19 0 -9 0.41 0.90 19 0 -8 -1.13 1.04 -19 0 7 -3.17 1.65 19 0 -7 0.94 1.02 -19 0 6 0.45 1.14 19 -1 -12 2.44 1.36 19 1 -12 1.06 1.06 19 -1 -11 -0.83 0.85 19 1 -11 1.02 1.08 19 1 -10 0.54 0.71 19 -1 -10 -0.30 0.75 -19 1 9 0.25 1.04 19 -1 -9 0.92 0.84 19 1 -9 2.26 1.38 -19 1 8 -0.34 1.36 19 -1 -8 1.98 1.14 19 1 -8 0.71 0.95 -19 1 7 -1.58 1.53 19 1 -7 0.92 0.91 -19 1 6 6.14 1.99 -19 1 5 -1.02 0.94 -19 1 4 -1.61 1.36 -19 1 3 0.99 0.90 19 -2 -12 0.98 1.05 19 2 -11 3.34 1.64 19 -2 -11 0.29 0.79 -19 2 10 2.58 1.63 19 2 -10 -0.19 1.07 19 -2 -10 -0.06 0.71 -19 2 9 -0.48 1.18 19 2 -9 -0.47 0.75 19 -2 -9 1.36 1.07 -19 2 8 0.65 0.94 19 -2 -8 1.36 1.17 19 2 -8 0.72 0.77 19 2 -7 9.68 2.18 -19 2 7 6.85 2.20 -19 2 6 2.73 1.54 -19 2 5 -0.64 1.06 -19 2 4 2.49 1.49 -19 2 3 4.63 1.84 19 3 -10 7.35 2.13 19 -3 -9 -0.75 0.94 20 0 -11 1.62 1.31 20 0 -10 -0.26 0.81 20 0 -9 -0.64 0.84 20 -1 -11 -0.99 1.08 20 -1 -10 -0.53 0.94 20 1 -10 1.33 1.46 20 -1 -9 0.90 0.99 20 1 -9 0.58 1.25 -20 1 8 1.76 1.33 -20 1 7 5.87 2.46 -20 1 6 1.72 1.87 20 -2 -10 1.18 1.10 20 2 -10 -0.15 0.83 20 2 -9 3.49 1.63 0 0 0 0.00 0.00 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_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 C1 C 0.47461(19) 0.1153(3) 0.1241(2) 0.0519(7) Uani 1 1 d . . . . . C2 C 0.36909(17) 0.0798(3) 0.10808(19) 0.0502(6) Uani 1 1 d . . . . . C3 C 0.28942(19) 0.1754(4) 0.0325(2) 0.0656(8) Uani 1 1 d . . . . . H3A H 0.291862 0.282213 0.054855 0.079 Uiso 1 1 calc R U . . . H3B H 0.224084 0.132339 0.019421 0.079 Uiso 1 1 calc R U . . . C4 C 0.30470(19) 0.1750(4) -0.0585(2) 0.0683(8) Uani 1 1 d . . . . . H4A H 0.294702 0.069663 -0.084519 0.082 Uiso 1 1 calc R U . . . H4B H 0.255408 0.242855 -0.105403 0.082 Uiso 1 1 calc R U . . . C5 C 0.4261(2) 0.3093(4) -0.1090(2) 0.0648(8) Uani 1 1 d . . . . . H5 H 0.373400 0.328156 -0.168287 0.078 Uiso 1 1 calc R U . . . C6 C 0.5207(2) 0.3600(3) -0.0913(2) 0.0632(8) Uani 1 1 d . . . . . H6 H 0.531200 0.413260 -0.138502 0.076 Uiso 1 1 calc R U . . . C7 C 0.60023(19) 0.3324(3) -0.0040(2) 0.0554(7) Uani 1 1 d . . . . . C8 C 0.58468(18) 0.2523(3) 0.06519(19) 0.0523(7) Uani 1 1 d . . . . . H8 H 0.638189 0.231863 0.123758 0.063 Uiso 1 1 calc R U . . . C9 C 0.48839(17) 0.2014(3) 0.04756(18) 0.0467(6) Uani 1 1 d . . . . . C10 C 0.40796(18) 0.2302(3) -0.03959(19) 0.0530(7) Uani 1 1 d . . . . . C11 C 0.7751(2) 0.3566(5) 0.0911(3) 0.0959(12) Uani 1 1 d . . . . . H11A H 0.765592 0.399739 0.143713 0.144 Uiso 1 1 calc R U . . . H11B H 0.833515 0.402354 0.089219 0.144 Uiso 1 1 calc R U . . . H11C H 0.783664 0.245171 0.098772 0.144 Uiso 1 1 calc R U . . . C12 C 0.35570(18) -0.0359(3) 0.15895(19) 0.0520(7) Uani 1 1 d . . . . . H12 H 0.413263 -0.086342 0.201750 0.062 Uiso 1 1 calc R U . . . C13 C 0.25978(17) -0.0934(3) 0.15514(18) 0.0492(6) Uani 1 1 d . . . . . C14 C 0.24401(19) -0.2546(3) 0.15445(19) 0.0536(7) Uani 1 1 d . . . . . H14 H 0.294294 -0.323454 0.158182 0.064 Uiso 1 1 calc R U . . . C15 C 0.1539(2) -0.3130(3) 0.14822(19) 0.0552(7) Uani 1 1 d . . . . . C16 C 0.0797(2) -0.2134(3) 0.14618(19) 0.0566(7) Uani 1 1 d . . . . . H16 H 0.019643 -0.253201 0.142653 0.068 Uiso 1 1 calc R U . . . C17 C 0.09560(18) -0.0542(3) 0.14942(19) 0.0507(6) Uani 1 1 d . . . . . C18 C 0.18432(18) 0.0053(3) 0.15334(19) 0.0533(7) Uani 1 1 d . . . . . H18 H 0.193578 0.113288 0.154787 0.064 Uiso 1 1 calc R U . . . C19 C 0.1377(3) -0.4860(4) 0.1444(3) 0.0774(9) Uani 1 1 d . U . . . C20 C 0.0177(2) 0.0556(4) 0.1499(3) 0.0663(8) Uani 1 1 d . . . . . F1 F 0.1920(7) -0.5559(10) 0.2203(7) 0.125(3) Uani 0.5 1 d . . P A 1 F3 F 0.0422(5) -0.5177(10) 0.1291(7) 0.101(3) Uani 0.5 1 d . . P A 1 F6 F -0.0607(8) -0.0103(14) 0.1545(10) 0.112(4) Uani 0.5 1 d . . P B 1 F1' F 0.2287(7) -0.5661(10) 0.1883(8) 0.134(3) Uani 0.5 1 d . . P A 2 F3' F 0.0819(10) -0.5374(12) 0.1776(10) 0.191(6) Uani 0.5 1 d . . P A 2 F6' F -0.0677(6) -0.0156(16) 0.1276(11) 0.129(5) Uani 0.5 1 d . . P B 2 F2 F 0.1286(2) -0.5476(2) 0.06383(19) 0.1223(9) Uani 1 1 d . U . . . F4 F -0.00985(15) 0.1597(3) 0.07954(16) 0.1039(7) Uani 1 1 d . . . . . F5 F 0.04895(15) 0.1423(3) 0.22760(16) 0.1035(7) Uani 1 1 d . . . . . O1 O 0.54603(13) 0.0733(3) 0.19655(15) 0.0733(6) Uani 1 1 d . . . . . O2 O 0.69088(14) 0.3898(3) 0.00556(15) 0.0751(6) Uani 1 1 d . . . . . 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 C1 0.0474(14) 0.0564(16) 0.0537(17) -0.0050(13) 0.0235(14) -0.0022(12) C2 0.0485(13) 0.0520(15) 0.0556(17) -0.0058(13) 0.0275(13) -0.0052(12) C3 0.0484(14) 0.0725(19) 0.080(2) 0.0082(16) 0.0316(15) -0.0017(13) C4 0.0521(15) 0.079(2) 0.066(2) 0.0123(16) 0.0186(15) -0.0012(14) C5 0.0637(17) 0.076(2) 0.0573(19) 0.0086(15) 0.0281(15) 0.0063(15) C6 0.0761(19) 0.0684(19) 0.062(2) 0.0082(15) 0.0456(17) 0.0071(15) C7 0.0572(15) 0.0624(17) 0.0608(19) -0.0040(14) 0.0389(15) 0.0016(13) C8 0.0511(14) 0.0621(17) 0.0496(16) -0.0047(13) 0.0271(13) -0.0005(12) C9 0.0507(14) 0.0473(14) 0.0491(16) -0.0042(12) 0.0281(13) 0.0000(11) C10 0.0559(15) 0.0525(15) 0.0549(18) 0.0005(13) 0.0277(14) 0.0028(12) C11 0.0603(19) 0.141(3) 0.091(3) 0.010(2) 0.037(2) -0.019(2) C12 0.0502(14) 0.0540(16) 0.0554(17) -0.0015(13) 0.0261(13) 0.0000(12) C13 0.0524(14) 0.0518(15) 0.0485(16) -0.0037(12) 0.0267(12) -0.0074(12) C14 0.0647(16) 0.0497(15) 0.0547(17) -0.0003(13) 0.0334(14) 0.0032(13) C15 0.0741(17) 0.0447(15) 0.0546(17) -0.0010(13) 0.0351(15) -0.0087(13) C16 0.0625(16) 0.0552(17) 0.0616(18) -0.0038(14) 0.0357(15) -0.0139(13) C17 0.0530(14) 0.0505(15) 0.0565(17) -0.0039(13) 0.0309(13) -0.0064(12) C18 0.0590(15) 0.0479(15) 0.0613(18) -0.0058(13) 0.0339(14) -0.0076(12) C19 0.101(3) 0.0512(19) 0.101(3) 0.0024(18) 0.063(2) -0.0052(18) C20 0.0644(18) 0.0629(19) 0.081(2) -0.0035(18) 0.0398(18) -0.0038(15) F1 0.132(7) 0.080(5) 0.119(6) 0.063(4) 0.012(5) -0.008(5) F3 0.078(3) 0.049(3) 0.180(7) -0.009(4) 0.061(3) -0.027(2) F6 0.120(7) 0.070(5) 0.213(9) 0.005(5) 0.134(7) -0.005(4) F1' 0.140(6) 0.047(3) 0.185(9) 0.006(4) 0.041(5) -0.003(3) F3' 0.349(16) 0.060(4) 0.333(17) -0.002(8) 0.308(15) -0.025(9) F6' 0.041(3) 0.108(6) 0.232(11) -0.048(6) 0.053(4) -0.015(3) F2 0.187(2) 0.0698(13) 0.143(2) -0.0317(14) 0.102(2) -0.0231(14) F4 0.1115(15) 0.0985(15) 0.1134(18) 0.0267(14) 0.0595(14) 0.0413(12) F5 0.1072(15) 0.1096(16) 0.1090(17) -0.0315(13) 0.0609(13) 0.0161(12) O1 0.0518(11) 0.1040(17) 0.0607(13) 0.0173(12) 0.0210(10) -0.0099(11) O2 0.0632(12) 0.1032(16) 0.0767(15) 0.0057(12) 0.0467(12) -0.0091(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 C1 C9 121.4(2) . . O1 C1 C2 121.3(2) . . C9 C1 C2 117.3(2) . . C12 C2 C3 126.9(2) . . C12 C2 C1 117.4(2) . . C3 C2 C1 115.6(2) . . C2 C3 C4 110.2(2) . . C2 C3 H3A 109.6 . . C4 C3 H3A 109.6 . . C2 C3 H3B 109.6 . . C4 C3 H3B 109.6 . . H3A C3 H3B 108.1 . . C10 C4 C3 111.2(2) . . C10 C4 H4A 109.4 . . C3 C4 H4A 109.4 . . C10 C4 H4B 109.4 . . C3 C4 H4B 109.4 . . H4A C4 H4B 108.0 . . C6 C5 C10 121.1(3) . . C6 C5 H5 119.4 . . C10 C5 H5 119.4 . . C5 C6 C7 120.4(3) . . C5 C6 H6 119.8 . . C7 C6 H6 119.8 . . C8 C7 O2 125.2(3) . . C8 C7 C6 119.7(2) . . O2 C7 C6 115.1(2) . . C7 C8 C9 120.0(3) . . C7 C8 H8 120.0 . . C9 C8 H8 120.0 . . C10 C9 C8 120.7(2) . . C10 C9 C1 120.9(2) . . C8 C9 C1 118.4(2) . . C9 C10 C5 118.1(2) . . C9 C10 C4 120.6(2) . . C5 C10 C4 121.3(3) . . O2 C11 H11A 109.5 . . O2 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . O2 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C2 C12 C13 127.4(2) . . C2 C12 H12 116.3 . . C13 C12 H12 116.3 . . C18 C13 C14 117.9(2) . . C18 C13 C12 123.3(2) . . C14 C13 C12 118.8(2) . . C15 C14 C13 120.5(2) . . C15 C14 H14 119.7 . . C13 C14 H14 119.7 . . C16 C15 C14 120.8(2) . . C16 C15 C19 119.8(2) . . C14 C15 C19 119.4(3) . . C17 C16 C15 119.1(2) . . C17 C16 H16 120.5 . . C15 C16 H16 120.5 . . C16 C17 C18 120.5(2) . . C16 C17 C20 120.1(2) . . C18 C17 C20 119.4(2) . . C17 C18 C13 121.1(2) . . C17 C18 H18 119.4 . . C13 C18 H18 119.4 . . F3' C19 F2 116.5(7) . . F1 C19 F2 117.9(6) . . F1 C19 F3 105.5(6) . . F2 C19 F3 94.7(5) . . F3' C19 F1' 107.6(7) . . F2 C19 F1' 87.2(5) . . F3' C19 C15 117.6(5) . . F1 C19 C15 113.9(5) . . F2 C19 C15 112.5(3) . . F3 C19 C15 110.0(5) . . F1' C19 C15 111.1(5) . . F6' C20 F5 114.9(7) . . F6 C20 F5 99.2(7) . . F6' C20 F4 100.0(7) . . F6 C20 F4 111.3(6) . . F5 C20 F4 103.9(3) . . F6' C20 C17 111.6(6) . . F6 C20 C17 115.7(6) . . F5 C20 C17 113.0(3) . . F4 C20 C17 112.4(2) . . C7 O2 C11 117.2(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 O1 1.220(3) . C1 C9 1.484(4) . C1 C2 1.502(3) . C2 C12 1.332(3) . C2 C3 1.497(4) . C3 C4 1.525(4) . C3 H3A 0.9700 . C3 H3B 0.9700 . C4 C10 1.502(3) . C4 H4A 0.9700 . C4 H4B 0.9700 . C5 C6 1.374(4) . C5 C10 1.392(4) . C5 H5 0.9300 . C6 C7 1.381(4) . C6 H6 0.9300 . C7 C8 1.374(4) . C7 O2 1.374(3) . C8 C9 1.399(3) . C8 H8 0.9300 . C9 C10 1.387(3) . C11 O2 1.404(4) . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C12 C13 1.478(3) . C12 H12 0.9300 . C13 C18 1.389(3) . C13 C14 1.393(3) . C14 C15 1.387(3) . C14 H14 0.9300 . C15 C16 1.378(4) . C15 C19 1.492(4) . C16 C17 1.375(4) . C16 H16 0.9300 . C17 C18 1.384(3) . C17 C20 1.487(4) . C18 H18 0.9300 . C19 F3' 1.227(9) . C19 F1 1.255(8) . C19 F2 1.310(4) . C19 F3 1.355(8) . C19 F1' 1.398(10) . C20 F6' 1.307(9) . C20 F6 1.318(9) . C20 F5 1.319(4) . C20 F4 1.329(4) . 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 O1 C1 C2 C12 -19.9(4) . . . . C9 C1 C2 C12 159.3(2) . . . . O1 C1 C2 C3 162.7(3) . . . . C9 C1 C2 C3 -18.1(3) . . . . C12 C2 C3 C4 -127.9(3) . . . . C1 C2 C3 C4 49.2(3) . . . . C2 C3 C4 C10 -55.3(3) . . . . C10 C5 C6 C7 0.4(4) . . . . C5 C6 C7 C8 0.7(4) . . . . C5 C6 C7 O2 -179.5(2) . . . . O2 C7 C8 C9 179.1(2) . . . . C6 C7 C8 C9 -1.1(4) . . . . C7 C8 C9 C10 0.3(4) . . . . C7 C8 C9 C1 -180.0(2) . . . . O1 C1 C9 C10 171.4(3) . . . . C2 C1 C9 C10 -7.8(4) . . . . O1 C1 C9 C8 -8.3(4) . . . . C2 C1 C9 C8 172.5(2) . . . . C8 C9 C10 C5 0.8(4) . . . . C1 C9 C10 C5 -178.9(2) . . . . C8 C9 C10 C4 179.8(2) . . . . C1 C9 C10 C4 0.1(4) . . . . C6 C5 C10 C9 -1.1(4) . . . . C6 C5 C10 C4 179.8(3) . . . . C3 C4 C10 C9 31.9(4) . . . . C3 C4 C10 C5 -149.1(3) . . . . C3 C2 C12 C13 -2.2(4) . . . . C1 C2 C12 C13 -179.3(2) . . . . C2 C12 C13 C18 -44.7(4) . . . . C2 C12 C13 C14 136.1(3) . . . . C18 C13 C14 C15 2.6(4) . . . . C12 C13 C14 C15 -178.2(2) . . . . C13 C14 C15 C16 -2.4(4) . . . . C13 C14 C15 C19 178.0(3) . . . . C14 C15 C16 C17 0.7(4) . . . . C19 C15 C16 C17 -179.8(3) . . . . C15 C16 C17 C18 0.9(4) . . . . C15 C16 C17 C20 -178.4(3) . . . . C16 C17 C18 C13 -0.7(4) . . . . C20 C17 C18 C13 178.6(3) . . . . C14 C13 C18 C17 -1.0(4) . . . . C12 C13 C18 C17 179.8(2) . . . . C16 C15 C19 F3' -29.0(10) . . . . C14 C15 C19 F3' 150.5(9) . . . . C16 C15 C19 F1 -111.8(6) . . . . C14 C15 C19 F1 67.7(7) . . . . C16 C15 C19 F2 110.6(3) . . . . C14 C15 C19 F2 -69.9(4) . . . . C16 C15 C19 F3 6.4(6) . . . . C14 C15 C19 F3 -174.0(5) . . . . C16 C15 C19 F1' -153.5(5) . . . . C14 C15 C19 F1' 26.1(6) . . . . C16 C17 C20 F6' -12.9(8) . . . . C18 C17 C20 F6' 167.8(8) . . . . C16 C17 C20 F6 5.0(8) . . . . C18 C17 C20 F6 -174.3(7) . . . . C16 C17 C20 F5 118.4(3) . . . . C18 C17 C20 F5 -60.9(4) . . . . C16 C17 C20 F4 -124.4(3) . . . . C18 C17 C20 F4 56.3(4) . . . . C8 C7 O2 C11 3.5(4) . . . . C6 C7 O2 C11 -176.3(3) . . . .