#------------------------------------------------------------------------------ #$Date: 2026-06-17 23:23:47 +0100 (Wed, 17 Jun 2026) $ #$Revision: 306587 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577410.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_1577410 loop_ _publ_author_name 'Wang, Haiwen' 'Bhaduri, Nilanjan' 'Greaney, Michael F.' _publ_section_title ; Trifluoromethylation of pyridines through skeletal rearrangement ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC04438G _journal_year 2026 _chemical_absolute_configuration unk _chemical_formula_moiety 'C19 H12 F3 N O' _chemical_formula_sum 'C19 H12 F3 N O' _chemical_formula_weight 327.30 _space_group_crystal_system orthorhombic _space_group_IT_number 41 _space_group_name_Hall 'A 2 -2ab' _space_group_name_H-M_alt 'A e a 2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-09-02 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2025-09-11 deposited with the CCDC. 2026-06-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 24 _cell_length_a 31.5336(3) _cell_length_b 35.2182(4) _cell_length_c 8.08290(10) _cell_measurement_reflns_used 29778 _cell_measurement_temperature 99.99(10) _cell_measurement_theta_max 77.4330 _cell_measurement_theta_min 2.5320 _cell_volume 8976.52(17) _computing_cell_refinement 'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)' _computing_data_reduction 'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 99.99(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _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 -56.00 26.00 0.50 0.10 -- -46.87 57.00 54.00 164 2 \w -22.00 21.00 0.50 0.10 -- -46.87 19.00-150.00 86 3 \w -39.00 -12.00 0.50 0.10 -- -46.87 38.00-180.00 54 4 \w 66.00 100.00 0.50 0.10 -- 107.75 -95.00 0.00 68 5 \w 35.00 60.00 0.50 0.10 -- 107.75 -95.00 0.00 50 6 \w 38.00 64.00 0.50 0.10 -- 107.75 -61.00 60.00 52 7 \w 36.00 66.00 0.50 0.10 -- 107.75 -61.00 120.00 60 8 \w 36.00 70.00 0.50 0.10 -- 107.75 -61.00 150.00 68 9 \w 48.00 73.00 0.50 0.10 -- 107.75 -61.00 90.00 50 10 \w 47.00 73.00 0.50 0.10 -- 107.75 -61.00 -30.00 52 11 \w 35.00 67.00 0.50 0.10 -- 107.75 -57.00 -86.00 64 12 \w 14.00 40.00 0.50 0.10 -- 46.87 -57.00 -86.00 52 13 \w 104.00 156.00 0.50 0.10 -- 107.75 15.00 -30.00 104 14 \w 135.00 172.00 0.50 0.10 -- 107.75 61.00 -30.00 74 15 \w 92.00 119.00 0.50 0.10 -- 107.75 61.00 -30.00 54 16 \w 85.00 116.00 0.50 0.10 -- 107.75 77.00 120.00 62 17 \w 92.00 118.00 0.50 0.10 -- 107.75 61.00 150.00 52 18 \w 127.00 172.00 0.50 0.10 -- 107.75 77.00 120.00 90 19 \w 93.00 144.00 0.50 0.10 -- 107.75 57.00 54.00 102 20 \w 95.00 126.00 0.50 0.10 -- 107.75 45.00-180.00 62 21 \w 116.00 170.00 0.50 0.10 -- 107.75 45.00-120.00 108 22 \w 56.00 82.00 0.50 0.10 -- 46.87 57.00 54.00 52 23 \w 35.00 118.00 0.50 0.10 -- 46.87 38.00 150.00 166 24 \w -71.00 -36.00 0.50 0.10 -- -109.00 61.00 -90.00 70 25 \w -65.00 -36.00 0.50 0.10 -- -109.00 57.00 54.00 58 26 \w -66.00 -40.00 0.50 0.10 -- -109.00 61.00 90.00 52 27 \w -69.00 -41.00 0.50 0.10 -- -109.00 61.00 120.00 56 28 \w 35.00 92.00 0.50 0.10 -- 46.87 57.00-180.00 114 29 \w -111.00 -86.00 0.50 0.10 -- -109.00 -77.00-180.00 50 30 \w -118.00 -92.00 0.50 0.10 -- -109.00 -61.00-150.00 52 31 \w -152.00 -92.00 0.50 0.10 -- -109.00 -61.00-120.00 120 32 \w -122.00 -95.00 0.50 0.10 -- -109.00 -57.00 -86.00 54 33 \w -119.00 -32.00 0.50 0.10 -- -46.87 -57.00 -86.00 174 34 \w -123.00 -98.00 0.50 0.10 -- -109.00 -49.00-155.73 50 35 \w -118.00 -93.00 0.50 0.10 -- -109.00 -60.00 155.30 50 36 \w -118.00 -93.00 0.50 0.10 -- -109.00 -59.00 165.43 50 37 \w -174.00-108.00 0.50 0.10 -- -109.00 -49.00 134.41 132 38 \w -147.00-100.00 0.50 0.10 -- -109.00 -56.00 146.28 94 39 \w -119.00 -94.00 0.50 0.10 -- -109.00 -55.00 178.32 50 40 \w -120.00 -95.00 0.50 0.10 -- -109.00 -48.00 156.55 50 41 \w -162.00-104.00 0.50 0.10 -- -109.00 -15.00 0.00 116 42 \w -163.00-138.00 0.50 0.10 -- -109.00 -15.00 120.00 50 43 \w -167.00-104.00 0.50 0.10 -- -109.00 -45.00 -30.00 126 44 \w -132.00 -97.00 0.50 0.10 -- -109.00 -45.00-180.00 70 45 \w -164.00-139.00 0.50 0.10 -- -109.00 -45.00-180.00 50 46 \w -170.00-102.00 0.50 0.10 -- -109.00 -15.00-180.00 136 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, SynergyCustom DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1254687000 _diffrn_orient_matrix_UB_12 -0.0326361000 _diffrn_orient_matrix_UB_13 -0.0048856000 _diffrn_orient_matrix_UB_21 -0.0348991000 _diffrn_orient_matrix_UB_22 -0.0125758000 _diffrn_orient_matrix_UB_23 0.0459416000 _diffrn_orient_matrix_UB_31 -0.1391357000 _diffrn_orient_matrix_UB_32 -0.0262527000 _diffrn_orient_matrix_UB_33 -0.0159378000 _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 0.0579 _diffrn_reflns_av_unetI/netI 0.0360 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_k_max 44 _diffrn_reflns_limit_k_min -44 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 54418 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 77.821 _diffrn_reflns_theta_min 2.509 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.986 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.82233 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.453 _exptl_crystal_description block _exptl_crystal_F_000 4032 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.135 _refine_diff_density_min -0.202 _refine_diff_density_rms 0.035 _refine_ls_abs_structure_details ; Flack x determined using 3624 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.05(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 649 _refine_ls_number_reflns 9357 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0324 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+2.7643P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0772 _refine_ls_wR_factor_ref 0.0790 _reflns_Friedel_coverage 0.831 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.958 _reflns_number_gt 8633 _reflns_number_total 9357 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc04438g2.cif _cod_data_source_block s6748r _cod_original_sg_symbol_Hall 'A 2 -2ac' _cod_database_code 1577410 _shelx_shelxl_version_number 2019/3 _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. ; _diffrn_oxdiff_digest_hkl ; 43df8feb2d19f6d5337d93e88b437f43d7c92c ; _diffrn_oxdiff_digest_od_ed ; ; _diffrn_oxdiff_measurement_exp_name s6748r.par _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C5C(H5C), C11C(H11C), C5B(H5B), C9A(H9A), C12C(H12C), C8A(H8A), C1B(H1B), C8B(H8B), C9B(H9B), C1C(H1C), C4B(H4B), C3B(H3B), C11B(H11B), C4C(H4C), C4A(H4A), C17A(H17A), C12A(H12A), C16B(H16B), C15B(H15B), C12B(H12B), C1A(H1A), C15A(H15A), C3A(H3A), C3C(H3C), C2B(H2B), C2A(H2A), C16A(H16A), C9C(H9C), C17B(H17B), C8C(H8C), C11A(H11A), C2C(H2C), C5A(H5A), C15C(H15C), C17C(H17C), C16C(H16C) ; _shelx_res_file ; TITL s6748r_a.res in Aba2 s6748r.res created by SHELXL-2019/3 at 11:56:03 on 02-Sep-2025 REM Old TITL s6748r in Cmce REM SHELXT solution in Aba2: R1 0.087, Rweak 0.024, Alpha 0.001 REM 0.736 for 172 systematic absences, Orientation a'=c, b'=-b, c'=a REM Flack x = -0.037 ( 0.043 ) from 3644 Parsons' quotients REM Formula found by SHELXT: C57 F9 N3 O3 CELL 1.54184 31.5336 35.2182 8.0829 90 90 90 ZERR 24 0.0003 0.0004 0.0001 0 0 0 LATT -5 SYMM -X,-Y,+Z SYMM 0.5+X,0.5-Y,+Z SYMM 0.5-X,0.5+Y,+Z SFAC C H F N O UNIT 456 288 72 24 24 L.S. 14 PLAN 5 TEMP -173 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.036200 2.764300 FVAR 0.15819 F1A 3 0.343406 0.250740 -0.166913 11.00000 0.02819 0.04557 = 0.02436 0.00842 -0.00110 -0.00695 F3A 3 0.276108 0.242737 -0.154306 11.00000 0.02803 0.04078 = 0.03747 0.01325 -0.00851 -0.00013 F1B 3 0.326454 0.561423 0.180506 11.00000 0.05966 0.02413 = 0.02848 -0.00240 0.00232 -0.00223 F3C 3 0.497681 0.538746 0.832183 11.00000 0.04614 0.04263 = 0.03639 0.00330 -0.01073 0.01240 F2A 3 0.316413 0.196279 -0.223867 11.00000 0.06416 0.03834 = 0.02260 -0.00589 -0.00499 0.00212 F2C 3 0.489906 0.597789 0.780049 11.00000 0.06234 0.02939 = 0.03011 -0.00503 0.00601 -0.01410 F1C 3 0.435905 0.563200 0.837376 11.00000 0.02800 0.06226 = 0.03163 0.00211 0.00611 -0.00043 O1A 5 0.416833 0.230369 0.054120 11.00000 0.02378 0.03078 = 0.03734 -0.00193 0.00086 0.00385 F2B 3 0.315697 0.620511 0.140694 11.00000 0.09909 0.02932 = 0.03590 0.00266 -0.02570 0.00911 O1C 5 0.568098 0.567940 0.541188 11.00000 0.02694 0.02851 = 0.04393 0.00337 -0.00716 0.00160 F3B 3 0.378665 0.597863 0.123636 11.00000 0.06640 0.08238 = 0.02904 -0.00401 0.01635 -0.02620 O1B 5 0.253978 0.578229 0.407788 11.00000 0.02669 0.03517 = 0.04728 0.00686 -0.00972 0.00362 N1A 4 0.284698 0.190282 0.099471 11.00000 0.02316 0.02571 = 0.02759 0.00078 -0.00041 0.00008 N1C 4 0.433490 0.533263 0.539227 11.00000 0.02634 0.02503 = 0.03681 0.00002 -0.00129 -0.00391 N1B 4 0.381606 0.626737 0.423865 11.00000 0.03362 0.02206 = 0.03118 0.00374 0.00305 -0.00149 C6B 1 0.292201 0.400561 0.566471 11.00000 0.01734 0.02998 = 0.02091 0.00233 0.00372 -0.00223 C5C 1 0.568094 0.768919 0.627217 11.00000 0.02102 0.03222 = 0.02396 0.00061 0.00247 -0.00232 AFIX 43 H5C 2 0.581319 0.754233 0.711223 11.00000 -1.20000 AFIX 0 C11C 1 0.504452 0.650751 0.441161 11.00000 0.01749 0.02865 = 0.02366 -0.00001 -0.00046 -0.00205 AFIX 43 H11C 2 0.479057 0.638563 0.406835 11.00000 -1.20000 AFIX 0 C10A 1 0.386366 0.290411 0.114094 11.00000 0.02211 0.02689 = 0.02230 -0.00055 -0.00228 -0.00051 C10C 1 0.539377 0.629018 0.488930 11.00000 0.02211 0.02471 = 0.02351 0.00173 0.00061 -0.00147 C7A 1 0.385162 0.369948 0.094627 11.00000 0.02372 0.02747 = 0.02149 -0.00312 -0.00111 -0.00122 C19A 1 0.313277 0.225802 -0.122250 11.00000 0.02576 0.02798 = 0.02435 -0.00069 -0.00398 -0.00199 C5B 1 0.318663 0.383684 0.684540 11.00000 0.01855 0.03264 = 0.02106 0.00074 0.00091 0.00000 AFIX 43 H5B 2 0.335549 0.399301 0.754138 11.00000 -1.20000 AFIX 0 C9A 1 0.422757 0.310189 0.067336 11.00000 0.01930 0.03296 = 0.03278 -0.00223 0.00068 0.00038 AFIX 43 H9A 2 0.447988 0.296677 0.041659 11.00000 -1.20000 AFIX 0 C12C 1 0.506684 0.690055 0.443618 11.00000 0.01815 0.02728 = 0.02224 0.00066 -0.00162 0.00137 AFIX 43 H12C 2 0.482715 0.704614 0.411282 11.00000 -1.20000 AFIX 0 C19C 1 0.472452 0.563550 0.755127 11.00000 0.02383 0.02416 = 0.03023 0.00336 0.00253 0.00095 C14A 1 0.347815 0.226493 0.162084 11.00000 0.02179 0.02319 = 0.02407 -0.00165 0.00006 0.00309 C6C 1 0.546161 0.750613 0.499505 11.00000 0.01600 0.02690 = 0.02376 -0.00002 0.00356 -0.00437 C8A 1 0.422251 0.349414 0.058205 11.00000 0.01961 0.03125 = 0.03236 -0.00249 0.00218 -0.00345 AFIX 43 H8A 2 0.447259 0.362635 0.026956 11.00000 -1.20000 AFIX 0 C7B 1 0.290186 0.442453 0.547575 11.00000 0.02041 0.02952 = 0.01814 0.00233 0.00232 0.00057 C1B 1 0.268008 0.376630 0.466371 11.00000 0.02348 0.03307 = 0.02686 0.00634 -0.00376 -0.00206 AFIX 43 H1B 2 0.249906 0.387387 0.384948 11.00000 -1.20000 AFIX 0 C6A 1 0.382974 0.411674 0.070433 11.00000 0.02110 0.02659 = 0.02486 -0.00372 -0.00291 -0.00256 C14C 1 0.496906 0.566496 0.456760 11.00000 0.02377 0.02071 = 0.02968 0.00101 -0.00252 -0.00017 C8B 1 0.325287 0.465356 0.584171 11.00000 0.01794 0.03087 = 0.02193 -0.00073 -0.00089 0.00089 AFIX 43 H8B 2 0.350675 0.453921 0.623169 11.00000 -1.20000 AFIX 0 C7C 1 0.543814 0.708495 0.493151 11.00000 0.01872 0.02809 = 0.01930 0.00128 0.00195 -0.00213 C9B 1 0.323589 0.504253 0.564502 11.00000 0.01801 0.03022 = 0.02321 0.00041 -0.00022 -0.00077 AFIX 43 H9B 2 0.347625 0.519268 0.591721 11.00000 -1.20000 AFIX 0 C14B 1 0.323135 0.587081 0.511741 11.00000 0.02182 0.02421 = 0.02850 0.00292 0.00170 0.00526 C18C 1 0.467379 0.554548 0.574076 11.00000 0.02400 0.01939 = 0.02934 0.00195 -0.00029 0.00076 C13A 1 0.386431 0.248257 0.105732 11.00000 0.02092 0.02853 = 0.02195 -0.00091 -0.00338 0.00186 C13C 1 0.537731 0.587030 0.499666 11.00000 0.02326 0.02750 = 0.02287 0.00016 0.00035 -0.00017 C1C 1 0.526828 0.772921 0.378118 11.00000 0.02084 0.02918 = 0.02249 -0.00020 -0.00024 -0.00346 AFIX 43 H1C 2 0.511561 0.761069 0.290942 11.00000 -1.20000 AFIX 0 C18A 1 0.316152 0.213866 0.056304 11.00000 0.02220 0.02163 = 0.02189 -0.00062 0.00110 0.00251 C10B 1 0.286786 0.521822 0.504812 11.00000 0.02127 0.02852 = 0.02313 0.00127 0.00170 0.00003 C4B 1 0.320622 0.344546 0.701531 11.00000 0.02018 0.03399 = 0.02360 0.00583 0.00138 0.00360 AFIX 43 H4B 2 0.338609 0.333626 0.782929 11.00000 -1.20000 AFIX 0 C3B 1 0.296401 0.321222 0.600063 11.00000 0.02715 0.02917 = 0.02966 0.00573 0.00467 -0.00019 AFIX 43 H3B 2 0.298013 0.294394 0.610567 11.00000 -1.20000 AFIX 0 C11B 1 0.251555 0.499182 0.469038 11.00000 0.01892 0.03387 = 0.03083 0.00440 -0.00143 0.00081 AFIX 43 H11B 2 0.226248 0.510662 0.429482 11.00000 -1.20000 AFIX 0 C4C 1 0.570779 0.808195 0.632771 11.00000 0.02412 0.03396 = 0.02488 -0.00729 0.00486 -0.00626 AFIX 43 H4C 2 0.585728 0.820212 0.720356 11.00000 -1.20000 AFIX 0 C4A 1 0.401301 0.467497 -0.090118 11.00000 0.02764 0.02899 = 0.02705 -0.00153 -0.00011 -0.00750 AFIX 43 H4A 2 0.416978 0.478899 -0.177322 11.00000 -1.20000 AFIX 0 C17A 1 0.283464 0.179139 0.257074 11.00000 0.02592 0.02599 = 0.03021 0.00463 0.00457 0.00280 AFIX 43 H17A 2 0.262009 0.161773 0.289973 11.00000 -1.20000 AFIX 0 C18B 1 0.349154 0.603436 0.391419 11.00000 0.03097 0.01963 = 0.02595 0.00247 0.00207 0.00261 C12A 1 0.349472 0.349813 0.147312 11.00000 0.02211 0.02891 = 0.02783 -0.00366 0.00262 0.00026 AFIX 43 H12A 2 0.324469 0.363266 0.176686 11.00000 -1.20000 AFIX 0 C16B 1 0.365939 0.619256 0.711520 11.00000 0.02691 0.02939 = 0.02841 -0.00033 -0.00322 0.00404 AFIX 43 H16B 2 0.372775 0.625199 0.823019 11.00000 -1.20000 AFIX 0 C15B 1 0.332685 0.595080 0.675890 11.00000 0.02425 0.03043 = 0.02668 0.00252 0.00396 0.00287 AFIX 43 H15B 2 0.316523 0.584044 0.762642 11.00000 -1.20000 AFIX 0 C13B 1 0.284937 0.563155 0.469893 11.00000 0.02259 0.03216 = 0.02747 0.00217 0.00208 0.00115 C12B 1 0.253128 0.460379 0.490525 11.00000 0.01814 0.03332 = 0.02972 0.00254 -0.00276 -0.00371 AFIX 43 H12B 2 0.228771 0.445503 0.466386 11.00000 -1.20000 AFIX 0 C1A 1 0.356406 0.434230 0.166834 11.00000 0.02767 0.02879 = 0.02416 -0.00313 0.00287 -0.00419 AFIX 43 H1A 2 0.341321 0.423137 0.256359 11.00000 -1.20000 AFIX 0 C15A 1 0.344909 0.215360 0.327320 11.00000 0.02889 0.03035 = 0.02265 -0.00181 -0.00517 0.00389 AFIX 43 H15A 2 0.365193 0.223872 0.405907 11.00000 -1.20000 AFIX 0 C3A 1 0.373802 0.489269 0.004984 11.00000 0.02630 0.02575 = 0.03051 -0.00226 -0.00391 -0.00302 AFIX 43 H3A 2 0.370196 0.515505 -0.018433 11.00000 -1.20000 AFIX 0 C3C 1 0.551730 0.829933 0.511003 11.00000 0.02955 0.02542 = 0.03173 -0.00330 0.00774 -0.00511 AFIX 43 H3C 2 0.553701 0.856838 0.514476 11.00000 -1.20000 AFIX 0 C2B 1 0.269822 0.337574 0.483173 11.00000 0.02909 0.03181 = 0.03015 0.00245 -0.00486 -0.00573 AFIX 43 H2B 2 0.252804 0.321877 0.414416 11.00000 -1.20000 AFIX 0 C2A 1 0.351657 0.472624 0.134038 11.00000 0.02623 0.02974 = 0.02972 -0.00727 -0.00004 -0.00090 AFIX 43 H2A 2 0.333174 0.487561 0.200208 11.00000 -1.20000 AFIX 0 C16A 1 0.312087 0.191764 0.375045 11.00000 0.03735 0.02971 = 0.02090 0.00367 0.00379 0.00520 AFIX 43 H16A 2 0.309178 0.184284 0.487397 11.00000 -1.20000 AFIX 0 C9C 1 0.576926 0.647370 0.534254 11.00000 0.01901 0.02996 = 0.03456 0.00382 -0.00354 -0.00012 AFIX 43 H9C 2 0.601179 0.632831 0.563375 11.00000 -1.20000 AFIX 0 C17B 1 0.389144 0.634695 0.583081 11.00000 0.02728 0.02304 = 0.03366 0.00169 -0.00083 0.00089 AFIX 43 H17B 2 0.411505 0.651764 0.609004 11.00000 -1.20000 AFIX 0 C8C 1 0.578923 0.686332 0.536885 11.00000 0.01870 0.03029 = 0.03121 0.00235 -0.00477 -0.00429 AFIX 43 H8C 2 0.604561 0.698440 0.568924 11.00000 -1.20000 AFIX 0 C11A 1 0.349930 0.310611 0.157425 11.00000 0.02093 0.02851 = 0.02615 -0.00122 0.00178 -0.00271 AFIX 43 H11A 2 0.325390 0.297399 0.193948 11.00000 -1.20000 AFIX 0 C19B 1 0.342657 0.595942 0.209107 11.00000 0.04851 0.02466 = 0.02682 0.00425 0.00063 -0.00157 C2C 1 0.529699 0.812216 0.383599 11.00000 0.02770 0.02835 = 0.02860 0.00283 0.00153 -0.00128 AFIX 43 H2C 2 0.516558 0.827070 0.299954 11.00000 -1.20000 AFIX 0 C5A 1 0.405770 0.429068 -0.057253 11.00000 0.02184 0.03187 = 0.02727 -0.00356 0.00243 -0.00219 AFIX 43 H5A 2 0.424629 0.414301 -0.122529 11.00000 -1.20000 AFIX 0 C15C 1 0.489708 0.555983 0.293162 11.00000 0.03251 0.03830 = 0.02926 0.00032 0.00005 -0.00613 AFIX 43 H15C 2 0.508591 0.563889 0.208307 11.00000 -1.20000 AFIX 0 C17C 1 0.427960 0.523117 0.381629 11.00000 0.03068 0.03468 = 0.04142 -0.00398 -0.00478 -0.01037 AFIX 43 H17C 2 0.404282 0.507625 0.354718 11.00000 -1.20000 AFIX 0 C16C 1 0.454931 0.534011 0.255749 11.00000 0.03691 0.04340 = 0.03281 -0.00625 -0.00356 -0.00822 AFIX 43 H16C 2 0.449556 0.526445 0.144901 11.00000 -1.20000 AFIX 0 HKLF 4 REM s6748r_a.res in Aba2 REM wR2 = 0.0790, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0324 for 8633 Fo > 4sig(Fo) and 0.0362 for all 9357 data REM 649 parameters refined using 1 restraints END WGHT 0.0362 2.7585 REM Highest difference peak 0.135, deepest hole -0.202, 1-sigma level 0.035 Q1 1 0.3967 0.4198 0.0272 11.00000 0.05 0.14 Q2 1 0.5595 0.7382 0.8344 11.00000 0.05 0.13 Q3 1 0.3996 0.2995 0.0545 11.00000 0.05 0.12 Q4 1 0.5992 0.8192 0.9066 11.00000 0.05 0.12 Q5 1 0.5000 0.5000 0.5983 10.50000 0.05 0.12 ; _shelx_res_checksum 71073 _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 1.266 _oxdiff_exptl_absorpt_empirical_full_min 0.819 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1, z+1/2' '-x+1/2, y+1, 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 F1A F 0.34341(4) 0.25074(4) -0.16691(18) 0.0327(3) Uani 1 1 d . . . . . F3A F 0.27611(4) 0.24274(4) -0.15431(19) 0.0354(3) Uani 1 1 d . . . . . F1B F 0.32645(5) 0.56142(4) 0.18051(18) 0.0374(4) Uani 1 1 d . . . . . F3C F 0.49768(5) 0.53875(5) 0.8322(2) 0.0417(4) Uani 1 1 d . . . . . F2A F 0.31641(6) 0.19628(5) -0.22387(18) 0.0417(4) Uani 1 1 d . . . . . F2C F 0.48991(6) 0.59779(4) 0.78005(19) 0.0406(4) Uani 1 1 d . . . . . F1C F 0.43590(5) 0.56320(5) 0.8374(2) 0.0406(4) Uani 1 1 d . . . . . O1A O 0.41683(5) 0.23037(5) 0.0541(2) 0.0306(4) Uani 1 1 d . . . . . F2B F 0.31570(7) 0.62051(5) 0.1407(2) 0.0548(5) Uani 1 1 d . . . . . O1C O 0.56810(5) 0.56794(5) 0.5412(2) 0.0331(4) Uani 1 1 d . . . . . F3B F 0.37867(7) 0.59786(6) 0.1236(2) 0.0593(5) Uani 1 1 d . . . . . O1B O 0.25398(6) 0.57823(5) 0.4078(3) 0.0364(4) Uani 1 1 d . . . . . N1A N 0.28470(6) 0.19028(6) 0.0995(3) 0.0255(4) Uani 1 1 d . . . . . N1C N 0.43349(6) 0.53326(6) 0.5392(3) 0.0294(5) Uani 1 1 d . . . . . N1B N 0.38161(7) 0.62674(6) 0.4239(3) 0.0290(4) Uani 1 1 d . . . . . C6B C 0.29220(7) 0.40056(7) 0.5665(3) 0.0227(4) Uani 1 1 d . . . . . C5C C 0.56809(7) 0.76892(7) 0.6272(3) 0.0257(5) Uani 1 1 d . . . . . H5C H 0.581319 0.754233 0.711223 0.031 Uiso 1 1 calc R U . . . C11C C 0.50445(7) 0.65075(7) 0.4412(3) 0.0233(5) Uani 1 1 d . . . . . H11C H 0.479057 0.638563 0.406835 0.028 Uiso 1 1 calc R U . . . C10A C 0.38637(7) 0.29041(7) 0.1141(3) 0.0238(5) Uani 1 1 d . . . . . C10C C 0.53938(7) 0.62902(7) 0.4889(3) 0.0234(5) Uani 1 1 d . . . . . C7A C 0.38516(7) 0.36995(6) 0.0946(3) 0.0242(5) Uani 1 1 d . . . . . C19A C 0.31328(7) 0.22580(7) -0.1222(3) 0.0260(5) Uani 1 1 d . . . . . C5B C 0.31866(7) 0.38368(7) 0.6845(3) 0.0241(5) Uani 1 1 d . . . . . H5B H 0.335549 0.399301 0.754138 0.029 Uiso 1 1 calc R U . . . C9A C 0.42276(7) 0.31019(7) 0.0673(3) 0.0283(5) Uani 1 1 d . . . . . H9A H 0.447988 0.296677 0.041659 0.034 Uiso 1 1 calc R U . . . C12C C 0.50668(7) 0.69006(7) 0.4436(3) 0.0226(4) Uani 1 1 d . . . . . H12C H 0.482715 0.704614 0.411282 0.027 Uiso 1 1 calc R U . . . C19C C 0.47245(8) 0.56355(7) 0.7551(3) 0.0261(5) Uani 1 1 d . . . . . C14A C 0.34781(7) 0.22649(6) 0.1621(3) 0.0230(5) Uani 1 1 d . . . . . C6C C 0.54616(7) 0.75061(7) 0.4995(3) 0.0222(4) Uani 1 1 d . . . . . C8A C 0.42225(7) 0.34941(7) 0.0582(3) 0.0277(5) Uani 1 1 d . . . . . H8A H 0.447259 0.362635 0.026956 0.033 Uiso 1 1 calc R U . . . C7B C 0.29019(7) 0.44245(7) 0.5476(3) 0.0227(5) Uani 1 1 d . . . . . C1B C 0.26801(7) 0.37663(7) 0.4664(3) 0.0278(5) Uani 1 1 d . . . . . H1B H 0.249906 0.387387 0.384948 0.033 Uiso 1 1 calc R U . . . C6A C 0.38297(7) 0.41167(7) 0.0704(3) 0.0242(5) Uani 1 1 d . . . . . C14C C 0.49691(7) 0.56650(7) 0.4568(3) 0.0247(5) Uani 1 1 d . . . . . C8B C 0.32529(7) 0.46536(7) 0.5842(3) 0.0236(5) Uani 1 1 d . . . . . H8B H 0.350675 0.453921 0.623169 0.028 Uiso 1 1 calc R U . . . C7C C 0.54381(7) 0.70850(7) 0.4932(3) 0.0220(4) Uani 1 1 d . . . . . C9B C 0.32359(7) 0.50425(7) 0.5645(3) 0.0238(5) Uani 1 1 d . . . . . H9B H 0.347625 0.519268 0.591721 0.029 Uiso 1 1 calc R U . . . C14B C 0.32313(7) 0.58708(7) 0.5117(3) 0.0248(5) Uani 1 1 d . . . . . C18C C 0.46738(7) 0.55455(6) 0.5741(3) 0.0242(5) Uani 1 1 d . . . . . C13A C 0.38643(7) 0.24826(7) 0.1057(3) 0.0238(5) Uani 1 1 d . . . . . C13C C 0.53773(7) 0.58703(7) 0.4997(3) 0.0245(5) Uani 1 1 d . . . . . C1C C 0.52683(7) 0.77292(7) 0.3781(3) 0.0242(5) Uani 1 1 d . . . . . H1C H 0.511561 0.761069 0.290942 0.029 Uiso 1 1 calc R U . . . C18A C 0.31615(7) 0.21387(6) 0.0563(3) 0.0219(4) Uani 1 1 d . . . . . C10B C 0.28679(7) 0.52182(7) 0.5048(3) 0.0243(5) Uani 1 1 d . . . . . C4B C 0.32062(7) 0.34455(7) 0.7015(3) 0.0259(5) Uani 1 1 d . . . . . H4B H 0.338609 0.333626 0.782929 0.031 Uiso 1 1 calc R U . . . C3B C 0.29640(8) 0.32122(7) 0.6001(3) 0.0287(5) Uani 1 1 d . . . . . H3B H 0.298013 0.294394 0.610567 0.034 Uiso 1 1 calc R U . . . C11B C 0.25155(8) 0.49918(7) 0.4690(3) 0.0279(5) Uani 1 1 d . . . . . H11B H 0.226248 0.510662 0.429482 0.033 Uiso 1 1 calc R U . . . C4C C 0.57078(8) 0.80819(7) 0.6328(3) 0.0277(5) Uani 1 1 d . . . . . H4C H 0.585728 0.820212 0.720356 0.033 Uiso 1 1 calc R U . . . C4A C 0.40130(8) 0.46750(7) -0.0901(3) 0.0279(5) Uani 1 1 d . . . . . H4A H 0.416978 0.478899 -0.177322 0.033 Uiso 1 1 calc R U . . . C17A C 0.28346(8) 0.17914(7) 0.2571(3) 0.0274(5) Uani 1 1 d . . . . . H17A H 0.262009 0.161773 0.289973 0.033 Uiso 1 1 calc R U . . . C18B C 0.34915(8) 0.60344(7) 0.3914(3) 0.0255(5) Uani 1 1 d . . . . . C12A C 0.34947(7) 0.34981(7) 0.1473(3) 0.0263(5) Uani 1 1 d . . . . . H12A H 0.324469 0.363266 0.176686 0.032 Uiso 1 1 calc R U . . . C16B C 0.36594(8) 0.61926(7) 0.7115(3) 0.0282(5) Uani 1 1 d . . . . . H16B H 0.372775 0.625199 0.823019 0.034 Uiso 1 1 calc R U . . . C15B C 0.33269(8) 0.59508(7) 0.6759(3) 0.0271(5) Uani 1 1 d . . . . . H15B H 0.316523 0.584044 0.762642 0.033 Uiso 1 1 calc R U . . . C13B C 0.28494(7) 0.56316(7) 0.4699(3) 0.0274(5) Uani 1 1 d . . . . . C12B C 0.25313(7) 0.46038(7) 0.4905(3) 0.0271(5) Uani 1 1 d . . . . . H12B H 0.228771 0.445503 0.466386 0.032 Uiso 1 1 calc R U . . . C1A C 0.35641(8) 0.43423(7) 0.1668(3) 0.0269(5) Uani 1 1 d . . . . . H1A H 0.341321 0.423137 0.256359 0.032 Uiso 1 1 calc R U . . . C15A C 0.34491(8) 0.21536(7) 0.3273(3) 0.0273(5) Uani 1 1 d . . . . . H15A H 0.365193 0.223872 0.405907 0.033 Uiso 1 1 calc R U . . . C3A C 0.37380(7) 0.48927(7) 0.0050(3) 0.0275(5) Uani 1 1 d . . . . . H3A H 0.370196 0.515505 -0.018433 0.033 Uiso 1 1 calc R U . . . C3C C 0.55173(8) 0.82993(7) 0.5110(3) 0.0289(5) Uani 1 1 d . . . . . H3C H 0.553701 0.856838 0.514476 0.035 Uiso 1 1 calc R U . . . C2B C 0.26982(8) 0.33757(7) 0.4832(3) 0.0304(5) Uani 1 1 d . . . . . H2B H 0.252804 0.321877 0.414416 0.036 Uiso 1 1 calc R U . . . C2A C 0.35166(8) 0.47262(7) 0.1340(3) 0.0286(5) Uani 1 1 d . . . . . H2A H 0.333174 0.487561 0.200208 0.034 Uiso 1 1 calc R U . . . C16A C 0.31209(8) 0.19176(7) 0.3750(3) 0.0293(5) Uani 1 1 d . . . . . H16A H 0.309178 0.184284 0.487397 0.035 Uiso 1 1 calc R U . . . C9C C 0.57693(7) 0.64737(7) 0.5343(3) 0.0278(5) Uani 1 1 d . . . . . H9C H 0.601179 0.632831 0.563375 0.033 Uiso 1 1 calc R U . . . C17B C 0.38914(8) 0.63469(7) 0.5831(3) 0.0280(5) Uani 1 1 d . . . . . H17B H 0.411505 0.651764 0.609004 0.034 Uiso 1 1 calc R U . . . C8C C 0.57892(7) 0.68633(7) 0.5369(3) 0.0267(5) Uani 1 1 d . . . . . H8C H 0.604561 0.698440 0.568924 0.032 Uiso 1 1 calc R U . . . C11A C 0.34993(7) 0.31061(7) 0.1574(3) 0.0252(5) Uani 1 1 d . . . . . H11A H 0.325390 0.297399 0.193948 0.030 Uiso 1 1 calc R U . . . C19B C 0.34266(9) 0.59594(7) 0.2091(3) 0.0333(6) Uani 1 1 d . . . . . C2C C 0.52970(8) 0.81222(7) 0.3836(3) 0.0282(5) Uani 1 1 d . . . . . H2C H 0.516558 0.827070 0.299954 0.034 Uiso 1 1 calc R U . . . C5A C 0.40577(8) 0.42907(7) -0.0573(3) 0.0270(5) Uani 1 1 d . . . . . H5A H 0.424629 0.414301 -0.122529 0.032 Uiso 1 1 calc R U . . . C15C C 0.48971(9) 0.55598(8) 0.2932(3) 0.0334(6) Uani 1 1 d . . . . . H15C H 0.508591 0.563889 0.208307 0.040 Uiso 1 1 calc R U . . . C17C C 0.42796(8) 0.52312(8) 0.3816(4) 0.0356(6) Uani 1 1 d . . . . . H17C H 0.404282 0.507625 0.354718 0.043 Uiso 1 1 calc R U . . . C16C C 0.45493(9) 0.53401(8) 0.2557(4) 0.0377(6) Uani 1 1 d . . . . . H16C H 0.449556 0.526445 0.144901 0.045 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 F1A 0.0282(7) 0.0456(9) 0.0244(7) 0.0084(6) -0.0011(6) -0.0069(6) F3A 0.0280(7) 0.0408(8) 0.0375(8) 0.0133(7) -0.0085(6) -0.0001(6) F1B 0.0597(10) 0.0241(7) 0.0285(8) -0.0024(6) 0.0023(7) -0.0022(7) F3C 0.0461(9) 0.0426(9) 0.0364(8) 0.0033(7) -0.0107(7) 0.0124(7) F2A 0.0642(11) 0.0383(9) 0.0226(7) -0.0059(6) -0.0050(7) 0.0021(8) F2C 0.0623(10) 0.0294(8) 0.0301(8) -0.0050(6) 0.0060(7) -0.0141(7) F1C 0.0280(7) 0.0623(11) 0.0316(8) 0.0021(7) 0.0061(6) -0.0004(7) O1A 0.0238(8) 0.0308(9) 0.0373(10) -0.0019(7) 0.0009(7) 0.0038(7) F2B 0.0991(15) 0.0293(8) 0.0359(9) 0.0027(7) -0.0257(9) 0.0091(9) O1C 0.0269(9) 0.0285(9) 0.0439(11) 0.0034(8) -0.0072(8) 0.0016(7) F3B 0.0664(12) 0.0824(14) 0.0290(9) -0.0040(9) 0.0163(8) -0.0262(11) O1B 0.0267(9) 0.0352(9) 0.0473(12) 0.0069(8) -0.0097(8) 0.0036(8) N1A 0.0232(10) 0.0257(10) 0.0276(10) 0.0008(8) -0.0004(8) 0.0001(8) N1C 0.0263(10) 0.0250(10) 0.0368(12) 0.0000(9) -0.0013(9) -0.0039(8) N1B 0.0336(11) 0.0221(10) 0.0312(11) 0.0037(8) 0.0031(9) -0.0015(8) C6B 0.0173(10) 0.0300(12) 0.0209(10) 0.0023(9) 0.0037(8) -0.0022(9) C5C 0.0210(11) 0.0322(13) 0.0240(11) 0.0006(9) 0.0025(9) -0.0023(9) C11C 0.0175(10) 0.0287(12) 0.0237(11) 0.0000(9) -0.0005(8) -0.0021(9) C10A 0.0221(11) 0.0269(11) 0.0223(11) -0.0006(9) -0.0023(8) -0.0005(9) C10C 0.0221(11) 0.0247(11) 0.0235(11) 0.0017(9) 0.0006(9) -0.0015(9) C7A 0.0237(11) 0.0275(12) 0.0215(11) -0.0031(9) -0.0011(9) -0.0012(9) C19A 0.0258(12) 0.0280(12) 0.0243(12) -0.0007(9) -0.0040(9) -0.0020(9) C5B 0.0186(10) 0.0326(12) 0.0211(11) 0.0007(9) 0.0009(9) 0.0000(9) C9A 0.0193(11) 0.0330(13) 0.0328(12) -0.0022(10) 0.0007(10) 0.0004(9) C12C 0.0181(10) 0.0273(12) 0.0222(11) 0.0007(9) -0.0016(8) 0.0014(9) C19C 0.0238(11) 0.0242(12) 0.0302(12) 0.0034(9) 0.0025(9) 0.0010(9) C14A 0.0218(10) 0.0232(11) 0.0241(11) -0.0016(9) 0.0001(9) 0.0031(9) C6C 0.0160(10) 0.0269(12) 0.0238(11) 0.0000(9) 0.0036(8) -0.0044(8) C8A 0.0196(11) 0.0313(13) 0.0324(13) -0.0025(10) 0.0022(9) -0.0034(9) C7B 0.0204(10) 0.0295(12) 0.0181(10) 0.0023(8) 0.0023(8) 0.0006(9) C1B 0.0235(11) 0.0331(13) 0.0269(12) 0.0063(10) -0.0038(10) -0.0021(10) C6A 0.0211(11) 0.0266(11) 0.0249(11) -0.0037(9) -0.0029(9) -0.0026(9) C14C 0.0238(11) 0.0207(11) 0.0297(12) 0.0010(9) -0.0025(9) -0.0002(9) C8B 0.0179(10) 0.0309(12) 0.0219(11) -0.0007(9) -0.0009(9) 0.0009(9) C7C 0.0187(10) 0.0281(12) 0.0193(10) 0.0013(9) 0.0020(8) -0.0021(9) C9B 0.0180(10) 0.0302(12) 0.0232(11) 0.0004(9) -0.0002(9) -0.0008(9) C14B 0.0218(11) 0.0242(12) 0.0285(12) 0.0029(9) 0.0017(9) 0.0053(9) C18C 0.0240(11) 0.0194(11) 0.0293(12) 0.0019(9) -0.0003(9) 0.0008(8) C13A 0.0209(11) 0.0285(12) 0.0220(11) -0.0009(9) -0.0034(9) 0.0019(9) C13C 0.0233(11) 0.0275(12) 0.0229(11) 0.0002(9) 0.0004(9) -0.0002(9) C1C 0.0208(11) 0.0292(12) 0.0225(11) -0.0002(9) -0.0002(9) -0.0035(9) C18A 0.0222(11) 0.0216(11) 0.0219(11) -0.0006(8) 0.0011(9) 0.0025(8) C10B 0.0213(11) 0.0285(12) 0.0231(11) 0.0013(9) 0.0017(9) 0.0000(9) C4B 0.0202(10) 0.0340(13) 0.0236(11) 0.0058(10) 0.0014(9) 0.0036(9) C3B 0.0271(12) 0.0292(12) 0.0297(12) 0.0057(10) 0.0047(10) -0.0002(10) C11B 0.0189(10) 0.0339(13) 0.0308(13) 0.0044(10) -0.0014(10) 0.0008(10) C4C 0.0241(11) 0.0340(13) 0.0249(12) -0.0073(10) 0.0049(9) -0.0063(10) C4A 0.0276(12) 0.0290(13) 0.0270(12) -0.0015(9) -0.0001(10) -0.0075(10) C17A 0.0259(12) 0.0260(12) 0.0302(12) 0.0046(10) 0.0046(10) 0.0028(9) C18B 0.0310(12) 0.0196(11) 0.0260(12) 0.0025(9) 0.0021(10) 0.0026(9) C12A 0.0221(11) 0.0289(12) 0.0278(12) -0.0037(9) 0.0026(9) 0.0003(9) C16B 0.0269(12) 0.0294(12) 0.0284(12) -0.0003(10) -0.0032(10) 0.0040(10) C15B 0.0242(11) 0.0304(12) 0.0267(12) 0.0025(10) 0.0040(10) 0.0029(9) C13B 0.0226(11) 0.0322(13) 0.0275(12) 0.0022(10) 0.0021(9) 0.0011(9) C12B 0.0181(10) 0.0333(13) 0.0297(13) 0.0025(10) -0.0028(9) -0.0037(9) C1A 0.0277(12) 0.0288(12) 0.0242(11) -0.0031(10) 0.0029(9) -0.0042(9) C15A 0.0289(12) 0.0304(12) 0.0226(11) -0.0018(9) -0.0052(9) 0.0039(10) C3A 0.0263(12) 0.0257(12) 0.0305(12) -0.0023(10) -0.0039(10) -0.0030(9) C3C 0.0295(12) 0.0254(12) 0.0317(12) -0.0033(10) 0.0077(10) -0.0051(9) C2B 0.0291(12) 0.0318(13) 0.0302(13) 0.0024(10) -0.0049(10) -0.0057(10) C2A 0.0262(12) 0.0297(12) 0.0297(13) -0.0073(10) 0.0000(10) -0.0009(10) C16A 0.0373(13) 0.0297(13) 0.0209(12) 0.0037(9) 0.0038(10) 0.0052(10) C9C 0.0190(11) 0.0300(13) 0.0346(14) 0.0038(10) -0.0035(9) -0.0001(9) C17B 0.0273(12) 0.0230(11) 0.0337(13) 0.0017(10) -0.0008(10) 0.0009(9) C8C 0.0187(11) 0.0303(13) 0.0312(13) 0.0024(10) -0.0048(9) -0.0043(9) C11A 0.0209(11) 0.0285(12) 0.0262(11) -0.0012(9) 0.0018(9) -0.0027(9) C19B 0.0485(16) 0.0247(12) 0.0268(13) 0.0043(10) 0.0006(11) -0.0016(11) C2C 0.0277(12) 0.0283(12) 0.0286(12) 0.0028(10) 0.0015(10) -0.0013(10) C5A 0.0218(11) 0.0319(13) 0.0273(12) -0.0036(10) 0.0024(9) -0.0022(9) C15C 0.0325(13) 0.0383(14) 0.0293(13) 0.0003(11) 0.0001(10) -0.0061(11) C17C 0.0307(13) 0.0347(14) 0.0414(15) -0.0040(12) -0.0048(11) -0.0104(11) C16C 0.0369(14) 0.0434(16) 0.0328(14) -0.0062(12) -0.0036(11) -0.0082(12) 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 C17A N1A C18A 116.9(2) . . ? C17C N1C C18C 117.1(2) . . ? C18B N1B C17B 116.9(2) . . ? C5B C6B C7B 121.2(2) . . ? C1B C6B C5B 117.7(2) . . ? C1B C6B C7B 121.1(2) . . ? C6C C5C H5C 119.6 . . ? C4C C5C H5C 119.6 . . ? C4C C5C C6C 120.9(2) . . ? C10C C11C H11C 119.9 . . ? C12C C11C H11C 119.9 . . ? C12C C11C C10C 120.2(2) . . ? C9A C10A C13A 119.0(2) . . ? C9A C10A C11A 119.4(2) . . ? C11A C10A C13A 121.4(2) . . ? C11C C10C C13C 122.4(2) . . ? C11C C10C C9C 119.2(2) . . ? C9C C10C C13C 118.4(2) . . ? C8A C7A C6A 121.4(2) . . ? C12A C7A C8A 118.2(2) . . ? C12A C7A C6A 120.4(2) . . ? F1A C19A C18A 113.42(19) . . ? F3A C19A F1A 106.00(19) . . ? F3A C19A C18A 111.2(2) . . ? F2A C19A F1A 107.0(2) . . ? F2A C19A F3A 107.08(19) . . ? F2A C19A C18A 111.7(2) . . ? C6B C5B H5B 119.5 . . ? C4B C5B C6B 121.1(2) . . ? C4B C5B H5B 119.5 . . ? C10A C9A H9A 119.9 . . ? C8A C9A C10A 120.2(2) . . ? C8A C9A H9A 119.9 . . ? C11C C12C H12C 119.6 . . ? C11C C12C C7C 120.7(2) . . ? C7C C12C H12C 119.6 . . ? F3C C19C F2C 105.9(2) . . ? F3C C19C C18C 112.3(2) . . ? F2C C19C C18C 112.27(19) . . ? F1C C19C F3C 106.1(2) . . ? F1C C19C F2C 106.8(2) . . ? F1C C19C C18C 113.1(2) . . ? C18A C14A C13A 123.9(2) . . ? C18A C14A C15A 116.9(2) . . ? C15A C14A C13A 119.0(2) . . ? C5C C6C C7C 120.6(2) . . ? C1C C6C C5C 118.3(2) . . ? C1C C6C C7C 121.0(2) . . ? C7A C8A H8A 119.6 . . ? C9A C8A C7A 120.8(2) . . ? C9A C8A H8A 119.6 . . ? C8B C7B C6B 121.1(2) . . ? C8B C7B C12B 117.9(2) . . ? C12B C7B C6B 121.0(2) . . ? C6B C1B H1B 119.3 . . ? C2B C1B C6B 121.4(2) . . ? C2B C1B H1B 119.3 . . ? C1A C6A C7A 121.3(2) . . ? C1A C6A C5A 118.2(2) . . ? C5A C6A C7A 120.5(2) . . ? C18C C14C C13C 123.7(2) . . ? C15C C14C C18C 117.2(2) . . ? C15C C14C C13C 118.8(2) . . ? C7B C8B H8B 119.5 . . ? C9B C8B C7B 121.1(2) . . ? C9B C8B H8B 119.5 . . ? C12C C7C C6C 121.0(2) . . ? C12C C7C C8C 118.4(2) . . ? C8C C7C C6C 120.6(2) . . ? C8B C9B H9B 119.7 . . ? C8B C9B C10B 120.7(2) . . ? C10B C9B H9B 119.7 . . ? C18B C14B C13B 122.9(2) . . ? C15B C14B C18B 117.0(2) . . ? C15B C14B C13B 120.0(2) . . ? N1C C18C C19C 114.1(2) . . ? N1C C18C C14C 124.1(2) . . ? C14C C18C C19C 121.8(2) . . ? O1A C13A C10A 122.2(2) . . ? O1A C13A C14A 118.3(2) . . ? C10A C13A C14A 119.51(19) . . ? O1C C13C C10C 122.7(2) . . ? O1C C13C C14C 117.9(2) . . ? C10C C13C C14C 119.47(19) . . ? C6C C1C H1C 119.7 . . ? C2C C1C C6C 120.7(2) . . ? C2C C1C H1C 119.7 . . ? N1A C18A C19A 112.2(2) . . ? N1A C18A C14A 124.8(2) . . ? C14A C18A C19A 123.0(2) . . ? C9B C10B C13B 122.1(2) . . ? C11B C10B C9B 118.5(2) . . ? C11B C10B C13B 119.3(2) . . ? C5B C4B H4B 119.8 . . ? C5B C4B C3B 120.3(2) . . ? C3B C4B H4B 119.8 . . ? C4B C3B H3B 120.4 . . ? C2B C3B C4B 119.2(2) . . ? C2B C3B H3B 120.4 . . ? C10B C11B H11B 119.6 . . ? C12B C11B C10B 120.7(2) . . ? C12B C11B H11B 119.6 . . ? C5C C4C H4C 119.9 . . ? C3C C4C C5C 120.2(2) . . ? C3C C4C H4C 119.9 . . ? C3A C4A H4A 120.1 . . ? C5A C4A H4A 120.1 . . ? C5A C4A C3A 119.7(2) . . ? N1A C17A H17A 118.5 . . ? N1A C17A C16A 122.9(2) . . ? C16A C17A H17A 118.5 . . ? N1B C18B C14B 124.5(2) . . ? N1B C18B C19B 113.7(2) . . ? C14B C18B C19B 121.8(2) . . ? C7A C12A H12A 119.5 . . ? C11A C12A C7A 121.1(2) . . ? C11A C12A H12A 119.5 . . ? C15B C16B H16B 120.4 . . ? C15B C16B C17B 119.2(2) . . ? C17B C16B H16B 120.4 . . ? C14B C15B H15B 120.4 . . ? C16B C15B C14B 119.3(2) . . ? C16B C15B H15B 120.4 . . ? O1B C13B C14B 119.2(2) . . ? O1B C13B C10B 122.5(2) . . ? C10B C13B C14B 118.3(2) . . ? C7B C12B H12B 119.5 . . ? C11B C12B C7B 121.1(2) . . ? C11B C12B H12B 119.5 . . ? C6A C1A H1A 119.5 . . ? C2A C1A C6A 121.0(2) . . ? C2A C1A H1A 119.5 . . ? C14A C15A H15A 120.5 . . ? C16A C15A C14A 119.0(2) . . ? C16A C15A H15A 120.5 . . ? C4A C3A H3A 120.1 . . ? C2A C3A C4A 119.8(2) . . ? C2A C3A H3A 120.1 . . ? C4C C3C H3C 120.2 . . ? C4C C3C C2C 119.7(2) . . ? C2C C3C H3C 120.2 . . ? C1B C2B C3B 120.3(2) . . ? C1B C2B H2B 119.9 . . ? C3B C2B H2B 119.9 . . ? C1A C2A H2A 119.9 . . ? C3A C2A C1A 120.2(2) . . ? C3A C2A H2A 119.9 . . ? C17A C16A H16A 120.4 . . ? C15A C16A C17A 119.2(2) . . ? C15A C16A H16A 120.4 . . ? C10C C9C H9C 119.8 . . ? C8C C9C C10C 120.3(2) . . ? C8C C9C H9C 119.8 . . ? N1B C17B C16B 123.1(2) . . ? N1B C17B H17B 118.5 . . ? C16B C17B H17B 118.5 . . ? C7C C8C H8C 119.4 . . ? C9C C8C C7C 121.1(2) . . ? C9C C8C H8C 119.4 . . ? C10A C11A H11A 119.9 . . ? C12A C11A C10A 120.2(2) . . ? C12A C11A H11A 119.9 . . ? F1B C19B C18B 112.3(2) . . ? F2B C19B F1B 105.9(2) . . ? F2B C19B C18B 112.2(2) . . ? F3B C19B F1B 106.4(2) . . ? F3B C19B F2B 107.2(2) . . ? F3B C19B C18B 112.4(2) . . ? C1C C2C C3C 120.3(2) . . ? C1C C2C H2C 119.9 . . ? C3C C2C H2C 119.9 . . ? C6A C5A H5A 119.4 . . ? C4A C5A C6A 121.1(2) . . ? C4A C5A H5A 119.4 . . ? C14C C15C H15C 120.4 . . ? C16C C15C C14C 119.2(3) . . ? C16C C15C H15C 120.4 . . ? N1C C17C H17C 118.4 . . ? N1C C17C C16C 123.3(2) . . ? C16C C17C H17C 118.4 . . ? C15C C16C C17C 119.0(3) . . ? C15C C16C H16C 120.5 . . ? C17C C16C H16C 120.5 . . ? 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 F1A C19A 1.343(3) . ? F3A C19A 1.340(3) . ? F1B C19B 1.339(3) . ? F3C C19C 1.336(3) . ? F2A C19A 1.329(3) . ? F2C C19C 1.341(3) . ? F1C C19C 1.331(3) . ? O1A C13A 1.221(3) . ? F2B C19B 1.333(3) . ? O1C C13C 1.217(3) . ? F3B C19B 1.331(3) . ? O1B C13B 1.219(3) . ? N1A C18A 1.340(3) . ? N1A C17A 1.334(3) . ? N1C C18C 1.335(3) . ? N1C C17C 1.334(4) . ? N1B C18B 1.338(3) . ? N1B C17B 1.338(3) . ? C6B C5B 1.400(3) . ? C6B C7B 1.485(3) . ? C6B C1B 1.395(3) . ? C5C H5C 0.9500 . ? C5C C6C 1.400(3) . ? C5C C4C 1.387(4) . ? C11C H11C 0.9500 . ? C11C C10C 1.396(3) . ? C11C C12C 1.386(3) . ? C10A C9A 1.395(3) . ? C10A C13A 1.486(3) . ? C10A C11A 1.396(3) . ? C10C C13C 1.482(3) . ? C10C C9C 1.398(3) . ? C7A C8A 1.406(3) . ? C7A C6A 1.484(3) . ? C7A C12A 1.397(3) . ? C19A C18A 1.506(3) . ? C5B H5B 0.9500 . ? C5B C4B 1.387(3) . ? C9A H9A 0.9500 . ? C9A C8A 1.384(4) . ? C12C H12C 0.9500 . ? C12C C7C 1.397(3) . ? C19C C18C 1.506(4) . ? C14A C13A 1.509(3) . ? C14A C18A 1.388(3) . ? C14A C15A 1.395(3) . ? C6C C7C 1.486(3) . ? C6C C1C 1.397(3) . ? C8A H8A 0.9500 . ? C7B C8B 1.401(3) . ? C7B C12B 1.406(3) . ? C1B H1B 0.9500 . ? C1B C2B 1.383(4) . ? C6A C1A 1.393(3) . ? C6A C5A 1.399(3) . ? C14C C18C 1.394(3) . ? C14C C13C 1.517(3) . ? C14C C15C 1.392(4) . ? C8B H8B 0.9500 . ? C8B C9B 1.380(3) . ? C7C C8C 1.400(3) . ? C9B H9B 0.9500 . ? C9B C10B 1.401(3) . ? C14B C18B 1.397(3) . ? C14B C15B 1.389(4) . ? C14B C13B 1.508(3) . ? C1C H1C 0.9500 . ? C1C C2C 1.388(3) . ? C10B C11B 1.398(3) . ? C10B C13B 1.484(3) . ? C4B H4B 0.9500 . ? C4B C3B 1.390(4) . ? C3B H3B 0.9500 . ? C3B C2B 1.388(4) . ? C11B H11B 0.9500 . ? C11B C12B 1.378(3) . ? C4C H4C 0.9500 . ? C4C C3C 1.384(4) . ? C4A H4A 0.9500 . ? C4A C3A 1.390(3) . ? C4A C5A 1.386(4) . ? C17A H17A 0.9500 . ? C17A C16A 1.386(4) . ? C18B C19B 1.511(4) . ? C12A H12A 0.9500 . ? C12A C11A 1.383(3) . ? C16B H16B 0.9500 . ? C16B C15B 1.381(4) . ? C16B C17B 1.382(4) . ? C15B H15B 0.9500 . ? C12B H12B 0.9500 . ? C1A H1A 0.9500 . ? C1A C2A 1.386(4) . ? C15A H15A 0.9500 . ? C15A C16A 1.382(4) . ? C3A H3A 0.9500 . ? C3A C2A 1.385(4) . ? C3C H3C 0.9500 . ? C3C C2C 1.390(4) . ? C2B H2B 0.9500 . ? C2A H2A 0.9500 . ? C16A H16A 0.9500 . ? C9C H9C 0.9500 . ? C9C C8C 1.374(4) . ? C17B H17B 0.9500 . ? C8C H8C 0.9500 . ? C11A H11A 0.9500 . ? C2C H2C 0.9500 . ? C5A H5A 0.9500 . ? C15C H15C 0.9500 . ? C15C C16C 1.376(4) . ? C17C H17C 0.9500 . ? C17C C16C 1.380(4) . ? C16C H16C 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag F1A C19A C18A N1A 177.32(19) . . . . ? F1A C19A C18A C14A -2.1(3) . . . . ? F3A C19A C18A N1A 57.9(3) . . . . ? F3A C19A C18A C14A -121.5(2) . . . . ? F3C C19C C18C N1C 93.6(3) . . . . ? F3C C19C C18C C14C -84.0(3) . . . . ? F2A C19A C18A N1A -61.6(3) . . . . ? F2A C19A C18A C14A 118.9(2) . . . . ? F2C C19C C18C N1C -147.2(2) . . . . ? F2C C19C C18C C14C 35.2(3) . . . . ? F1C C19C C18C N1C -26.3(3) . . . . ? F1C C19C C18C C14C 156.1(2) . . . . ? N1A C17A C16A C15A -3.6(4) . . . . ? N1C C17C C16C C15C 0.9(5) . . . . ? N1B C18B C19B F1B 149.6(2) . . . . ? N1B C18B C19B F2B -91.3(3) . . . . ? N1B C18B C19B F3B 29.6(3) . . . . ? C6B C5B C4B C3B 0.5(3) . . . . ? C6B C7B C8B C9B 179.1(2) . . . . ? C6B C7B C12B C11B -178.4(2) . . . . ? C6B C1B C2B C3B -0.7(4) . . . . ? C5C C6C C7C C12C 141.4(2) . . . . ? C5C C6C C7C C8C -38.6(3) . . . . ? C5C C6C C1C C2C 0.6(3) . . . . ? C5C C4C C3C C2C 0.3(4) . . . . ? C11C C10C C13C O1C 180.0(2) . . . . ? C11C C10C C13C C14C 0.3(4) . . . . ? C11C C10C C9C C8C 2.1(4) . . . . ? C11C C12C C7C C6C -178.7(2) . . . . ? C11C C12C C7C C8C 1.3(3) . . . . ? C10A C9A C8A C7A -0.4(4) . . . . ? C10C C11C C12C C7C 0.2(3) . . . . ? C10C C9C C8C C7C -0.6(4) . . . . ? C7A C6A C1A C2A -174.2(2) . . . . ? C7A C6A C5A C4A 174.5(2) . . . . ? C7A C12A C11A C10A -0.2(4) . . . . ? C5B C6B C7B C8B 29.5(3) . . . . ? C5B C6B C7B C12B -151.2(2) . . . . ? C5B C6B C1B C2B 0.3(4) . . . . ? C5B C4B C3B C2B -0.9(4) . . . . ? C9A C10A C13A O1A -2.4(3) . . . . ? C9A C10A C13A C14A 177.7(2) . . . . ? C9A C10A C11A C12A 2.7(4) . . . . ? C12C C11C C10C C13C 175.7(2) . . . . ? C12C C11C C10C C9C -1.9(4) . . . . ? C12C C7C C8C C9C -1.1(4) . . . . ? C14A C15A C16A C17A 1.3(4) . . . . ? C6C C5C C4C C3C -0.1(4) . . . . ? C6C C7C C8C C9C 178.9(2) . . . . ? C6C C1C C2C C3C -0.4(4) . . . . ? C8A C7A C6A C1A -151.4(2) . . . . ? C8A C7A C6A C5A 32.6(3) . . . . ? C8A C7A C12A C11A -2.5(4) . . . . ? C7B C6B C5B C4B -179.7(2) . . . . ? C7B C6B C1B C2B 179.9(2) . . . . ? C7B C8B C9B C10B -1.0(4) . . . . ? C1B C6B C5B C4B -0.2(3) . . . . ? C1B C6B C7B C8B -150.0(2) . . . . ? C1B C6B C7B C12B 29.2(3) . . . . ? C6A C7A C8A C9A -174.3(2) . . . . ? C6A C7A C12A C11A 174.6(2) . . . . ? C6A C1A C2A C3A -0.7(4) . . . . ? C14C C15C C16C C17C 0.3(4) . . . . ? C8B C7B C12B C11B 0.9(3) . . . . ? C8B C9B C10B C11B 1.4(4) . . . . ? C8B C9B C10B C13B -175.2(2) . . . . ? C7C C6C C1C C2C -179.0(2) . . . . ? C9B C10B C11B C12B -0.6(4) . . . . ? C9B C10B C13B O1B 175.1(2) . . . . ? C9B C10B C13B C14B -4.3(3) . . . . ? C14B C18B C19B F1B -30.4(3) . . . . ? C14B C18B C19B F2B 88.7(3) . . . . ? C14B C18B C19B F3B -150.3(2) . . . . ? C18C N1C C17C C16C -1.0(4) . . . . ? C18C C14C C13C O1C 83.1(3) . . . . ? C18C C14C C13C C10C -97.2(3) . . . . ? C18C C14C C15C C16C -1.3(4) . . . . ? C13A C10A C9A C8A 173.6(2) . . . . ? C13A C10A C11A C12A -173.2(2) . . . . ? C13A C14A C18A N1A 170.6(2) . . . . ? C13A C14A C18A C19A -10.1(3) . . . . ? C13A C14A C15A C16A -172.6(2) . . . . ? C13C C10C C9C C8C -175.6(2) . . . . ? C13C C14C C18C N1C -173.2(2) . . . . ? C13C C14C C18C C19C 4.2(4) . . . . ? C13C C14C C15C C16C 173.4(2) . . . . ? C1C C6C C7C C12C -38.9(3) . . . . ? C1C C6C C7C C8C 141.1(2) . . . . ? C18A N1A C17A C16A 2.0(4) . . . . ? C18A C14A C13A O1A -84.1(3) . . . . ? C18A C14A C13A C10A 95.8(3) . . . . ? C18A C14A C15A C16A 2.1(3) . . . . ? C10B C11B C12B C7B -0.5(4) . . . . ? C4B C3B C2B C1B 1.0(4) . . . . ? C11B C10B C13B O1B -1.4(4) . . . . ? C11B C10B C13B C14B 179.2(2) . . . . ? C4C C5C C6C C7C 179.3(2) . . . . ? C4C C5C C6C C1C -0.3(3) . . . . ? C4C C3C C2C C1C -0.1(4) . . . . ? C4A C3A C2A C1A -1.0(4) . . . . ? C17A N1A C18A C19A -177.6(2) . . . . ? C17A N1A C18A C14A 1.9(3) . . . . ? C18B N1B C17B C16B 1.8(4) . . . . ? C18B C14B C15B C16B 2.0(3) . . . . ? C18B C14B C13B O1B -69.1(3) . . . . ? C18B C14B C13B C10B 110.3(3) . . . . ? C12A C7A C8A C9A 2.8(4) . . . . ? C12A C7A C6A C1A 31.6(3) . . . . ? C12A C7A C6A C5A -144.4(2) . . . . ? C15B C14B C18B N1B -1.7(4) . . . . ? C15B C14B C18B C19B 178.3(2) . . . . ? C15B C14B C13B O1B 108.0(3) . . . . ? C15B C14B C13B C10B -72.6(3) . . . . ? C15B C16B C17B N1B -1.5(4) . . . . ? C13B C14B C18B N1B 175.5(2) . . . . ? C13B C14B C18B C19B -4.5(4) . . . . ? C13B C14B C15B C16B -175.4(2) . . . . ? C13B C10B C11B C12B 176.0(2) . . . . ? C12B C7B C8B C9B -0.1(3) . . . . ? C1A C6A C5A C4A -1.7(3) . . . . ? C15A C14A C13A O1A 90.3(3) . . . . ? C15A C14A C13A C10A -89.9(3) . . . . ? C15A C14A C18A N1A -3.9(3) . . . . ? C15A C14A C18A C19A 175.5(2) . . . . ? C3A C4A C5A C6A 0.1(4) . . . . ? C9C C10C C13C O1C -2.4(4) . . . . ? C9C C10C C13C C14C 178.0(2) . . . . ? C17B N1B C18B C14B -0.2(3) . . . . ? C17B N1B C18B C19B 179.9(2) . . . . ? C17B C16B C15B C14B -0.5(4) . . . . ? C11A C10A C9A C8A -2.3(4) . . . . ? C11A C10A C13A O1A 173.4(2) . . . . ? C11A C10A C13A C14A -6.4(3) . . . . ? C5A C6A C1A C2A 2.0(3) . . . . ? C5A C4A C3A C2A 1.3(4) . . . . ? C15C C14C C18C N1C 1.3(4) . . . . ? C15C C14C C18C C19C 178.7(2) . . . . ? C15C C14C C13C O1C -91.3(3) . . . . ? C15C C14C C13C C10C 88.4(3) . . . . ? C17C N1C C18C C19C -177.7(2) . . . . ? C17C N1C C18C C14C -0.2(4) . . . . ?