#------------------------------------------------------------------------------ #$Date: 2025-01-18 01:05:39 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297369 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573713.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_1573713 loop_ _publ_author_name 'Matsuo, Tomotoki' 'Sano, Masaki' 'Sumida, Yuto' 'Ohmiya, Hirohisa' _publ_section_title ; Organic photoredox-catalyzed unimolecular PCET of benzylic alcohols ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07048H _journal_year 2025 _chemical_formula_sum 'C27 H19 F3 O2 Si' _chemical_formula_weight 460.51 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2jyp4b _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-04-30 deposited with the CCDC. 2025-01-14 downloaded from the CCDC. ; _cell_angle_alpha 106.882(5) _cell_angle_beta 94.204(3) _cell_angle_gamma 111.756(3) _cell_formula_units_Z 2 _cell_length_a 8.589(3) _cell_length_b 9.902(4) _cell_length_c 14.679(6) _cell_measurement_reflns_used 5426 _cell_measurement_temperature 86(2) _cell_measurement_theta_max 25.08 _cell_measurement_theta_min 2.32 _cell_volume 1086.3(7) _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_molecular_graphics 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_publication_material 'Yadokari-XG (Wakita, Nemoto et al., 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 86(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker Smart APEX II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_unetI/netI 0.0224 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 10602 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.018 _diffrn_reflns_theta_max 25.018 _diffrn_reflns_theta_min 2.314 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.157 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.906 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details multi-scan _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.408 _exptl_crystal_description block _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.640 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.120 _exptl_transmission_factor_max 0.7452 _exptl_transmission_factor_min 0.6511 _refine_diff_density_max 0.453 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 3814 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0383 _refine_ls_R_factor_gt 0.0348 _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^)+(0.0498P)^2^+0.5678P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0919 _refine_ls_wR_factor_ref 0.0945 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3468 _reflns_number_total 3814 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07048h2.cif _cod_data_source_block YMi2_a _cod_original_cell_volume 1086.2(7) _cod_database_code 1573713 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_min 0.906 _shelx_estimated_absorpt_t_max 0.981 _shelx_res_file ; TITL YMi2_a_a.res in P-1 YMi2_a.res created by SHELXL-2018/3 at 18:09:58 on 28-Nov-2023 REM Yadorkari-X generated CELL 0.71073 8.5887 9.9022 14.6786 106.8820 94.2040 111.7560 ZERR 2.0 0.0034 0.0039 0.0059 0.0050 0.0030 0.0030 LATT 1 REM SPGR P-1 triclinic SFAC C H O F Si UNIT 54 38 4 6 2 SIZE 0.12 0.24 0.64 TEMP -187.0 L.S. 4 FMAP 2 PLAN -5 ACTA CONF HTAB LIST 4 BOND $H OMIT -10.000000 51.000000 WGHT 0.049800 0.567800 FVAR 0.65677 C1 1 0.197239 0.404683 0.402812 11.00000 0.01719 0.01870 = 0.01718 0.00498 0.00286 0.00906 C2 1 0.091655 0.274116 0.420856 11.00000 0.01957 0.02105 = 0.01848 0.00413 0.00342 0.00732 AFIX 43 H2 2 0.039356 0.178085 0.368680 11.00000 -1.20000 AFIX 0 C3 1 0.060285 0.280313 0.513901 11.00000 0.01856 0.02574 = 0.02337 0.01060 0.00601 0.01031 C4 1 0.139014 0.420282 0.591524 11.00000 0.02777 0.03295 = 0.01663 0.00928 0.00823 0.01613 AFIX 43 H4 2 0.120733 0.425642 0.655293 11.00000 -1.20000 AFIX 0 C5 1 0.244069 0.551044 0.574108 11.00000 0.02928 0.02406 = 0.01620 0.00197 0.00282 0.01342 AFIX 43 H5 2 0.296380 0.646533 0.626726 11.00000 -1.20000 AFIX 0 C6 1 0.275601 0.546854 0.481236 11.00000 0.02275 0.02127 = 0.01681 0.00452 0.00277 0.01188 C7 1 0.389770 0.695563 0.471751 11.00000 0.03038 0.01846 = 0.01691 0.00330 -0.00146 0.01166 C8 1 0.461743 0.704446 0.381093 11.00000 0.02122 0.01692 = 0.02075 0.00572 -0.00076 0.00811 C9 1 0.586441 0.848988 0.389267 11.00000 0.02760 0.01661 = 0.02415 0.00354 -0.00211 0.00503 AFIX 43 H9 2 0.621790 0.932279 0.449330 11.00000 -1.20000 AFIX 0 C10 1 0.658897 0.872199 0.311081 11.00000 0.02231 0.01832 = 0.03671 0.01065 0.00083 0.00256 AFIX 43 H10 2 0.742925 0.971072 0.317282 11.00000 -1.20000 AFIX 0 C11 1 0.608066 0.749673 0.222892 11.00000 0.01651 0.02311 = 0.03160 0.01350 0.00491 0.00877 C12 1 0.484859 0.604873 0.214107 11.00000 0.01759 0.01896 = 0.02264 0.00574 0.00346 0.00778 AFIX 43 H12 2 0.451787 0.521793 0.154102 11.00000 -1.20000 AFIX 0 C13 1 0.409035 0.579904 0.292338 11.00000 0.01599 0.01645 = 0.02051 0.00544 0.00171 0.00699 C14 1 0.031356 0.392128 0.204713 11.00000 0.01922 0.01673 = 0.01323 0.00154 0.00332 0.00760 C15 1 0.043021 0.502029 0.160374 11.00000 0.02024 0.02294 = 0.02793 0.01153 0.00831 0.00907 AFIX 43 H15 2 0.151968 0.580618 0.165529 11.00000 -1.20000 AFIX 0 C16 1 -0.102268 0.498336 0.108774 11.00000 0.03049 0.03515 = 0.03148 0.01931 0.01090 0.01950 AFIX 43 H16 2 -0.091586 0.573525 0.078768 11.00000 -1.20000 AFIX 0 C17 1 -0.262342 0.385056 0.101195 11.00000 0.02414 0.03574 = 0.02116 0.00551 0.00315 0.01871 AFIX 43 H17 2 -0.361356 0.382833 0.066242 11.00000 -1.20000 AFIX 0 C18 1 -0.277700 0.274843 0.144785 11.00000 0.01842 0.02325 = 0.02295 0.00078 0.00355 0.00636 AFIX 43 H18 2 -0.387220 0.197287 0.139926 11.00000 -1.20000 AFIX 0 C19 1 -0.132142 0.278422 0.195586 11.00000 0.02276 0.01772 = 0.02008 0.00405 0.00275 0.00692 AFIX 43 H19 2 -0.143662 0.202151 0.224774 11.00000 -1.20000 AFIX 0 C20 1 0.253180 0.213455 0.212689 11.00000 0.01554 0.01427 = 0.01840 0.00497 0.00565 0.00348 C21 1 0.200321 0.139266 0.111751 11.00000 0.02103 0.01965 = 0.01875 0.00473 0.00341 0.00682 AFIX 43 H21 2 0.153564 0.183714 0.073979 11.00000 -1.20000 AFIX 0 C22 1 0.215151 0.001534 0.065868 11.00000 0.02474 0.02107 = 0.02264 -0.00038 0.00602 0.00537 AFIX 43 H22 2 0.179351 -0.046943 -0.002697 11.00000 -1.20000 AFIX 0 C23 1 0.282413 -0.064941 0.120529 11.00000 0.02894 0.01789 = 0.03682 0.00669 0.01699 0.01075 AFIX 43 H23 2 0.290540 -0.159979 0.089473 11.00000 -1.20000 AFIX 0 C24 1 0.337864 0.007662 0.220737 11.00000 0.03222 0.02896 = 0.03344 0.01740 0.01556 0.01948 AFIX 43 H24 2 0.385311 -0.036906 0.258088 11.00000 -1.20000 AFIX 0 C25 1 0.323548 0.145801 0.266026 11.00000 0.02357 0.02430 = 0.01969 0.00915 0.00744 0.01138 AFIX 43 H25 2 0.362227 0.195154 0.334406 11.00000 -1.20000 AFIX 0 C26 1 0.683275 0.781391 0.138655 11.00000 0.02102 0.02618 = 0.03652 0.01405 0.00805 0.00827 C27 1 -0.086434 0.142654 0.613221 11.00000 0.03222 0.03913 = 0.02253 0.01465 0.00934 0.01098 AFIX 137 H27 2 0.020033 0.177976 0.659938 11.00000 -1.50000 H27A 2 -0.162164 0.037371 0.608121 11.00000 -1.50000 H27B 2 -0.143346 0.212106 0.635406 11.00000 -1.50000 AFIX 0 SI1 5 0.223949 0.393606 0.275954 11.00000 0.01629 0.01279 = 0.01356 0.00288 0.00238 0.00432 F1 4 0.637133 0.655266 0.059802 11.00000 0.02994 0.02771 = 0.03231 0.01402 0.01021 0.00927 F2 4 0.635157 0.881243 0.110502 11.00000 0.05741 0.03729 = 0.05553 0.03284 0.02939 0.02769 F3 4 0.855633 0.848010 0.159951 11.00000 0.02148 0.05045 = 0.04769 0.01563 0.01212 0.00027 O1 3 -0.048195 0.143399 0.520012 11.00000 0.03104 0.03273 = 0.02160 0.01179 0.01041 0.00576 O2 3 0.431722 0.816804 0.540079 11.00000 0.06354 0.01730 = 0.01848 0.00137 0.00234 0.01378 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM YMi2_a_a.res in P-1 REM wR2 = 0.0945, GooF = S = 1.036, Restrained GooF = 1.036 for all data REM R1 = 0.0348 for 3468 Fo > 4sig(Fo) and 0.0383 for all 3814 data REM 299 parameters refined using 0 restraints END WGHT 0.0450 0.6534 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.453, deepest hole -0.260, 1-sigma level 0.049 Q1 1 -0.1756 0.2011 0.5907 11.00000 0.05 0.37 Q2 1 0.1135 0.4045 0.2370 11.00000 0.05 0.33 Q3 1 0.2093 0.4021 0.3473 11.00000 0.05 0.29 Q4 1 -0.0905 0.0365 0.4980 11.00000 0.05 0.26 Q5 1 0.3360 0.5010 0.2855 11.00000 0.05 0.25 ; _shelx_res_checksum 43966 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.1972(2) 0.40468(18) 0.40281(11) 0.0175(3) Uani 1 1 d . . . . . C2 C 0.0917(2) 0.27412(19) 0.42086(12) 0.0207(3) Uani 1 1 d . . . . . H2 H 0.039356 0.178085 0.368680 0.025 Uiso 1 1 calc R U . . . C3 C 0.0603(2) 0.28031(19) 0.51390(12) 0.0216(4) Uani 1 1 d . . . . . C4 C 0.1390(2) 0.4203(2) 0.59152(12) 0.0242(4) Uani 1 1 d . . . . . H4 H 0.120733 0.425642 0.655293 0.029 Uiso 1 1 calc R U . . . C5 C 0.2441(2) 0.5510(2) 0.57411(12) 0.0237(4) Uani 1 1 d . . . . . H5 H 0.296380 0.646533 0.626726 0.028 Uiso 1 1 calc R U . . . C6 C 0.2756(2) 0.54685(18) 0.48124(11) 0.0199(3) Uani 1 1 d . . . . . C7 C 0.3898(2) 0.69556(18) 0.47175(11) 0.0224(4) Uani 1 1 d . . . . . C8 C 0.4617(2) 0.70445(18) 0.38109(12) 0.0200(3) Uani 1 1 d . . . . . C9 C 0.5864(2) 0.84899(19) 0.38927(13) 0.0253(4) Uani 1 1 d . . . . . H9 H 0.621790 0.932279 0.449330 0.030 Uiso 1 1 calc R U . . . C10 C 0.6589(2) 0.8722(2) 0.31108(13) 0.0276(4) Uani 1 1 d . . . . . H10 H 0.742925 0.971072 0.317282 0.033 Uiso 1 1 calc R U . . . C11 C 0.6081(2) 0.74967(19) 0.22289(13) 0.0226(4) Uani 1 1 d . . . . . C12 C 0.4849(2) 0.60487(18) 0.21411(12) 0.0200(3) Uani 1 1 d . . . . . H12 H 0.451787 0.521793 0.154102 0.024 Uiso 1 1 calc R U . . . C13 C 0.40904(19) 0.57990(18) 0.29234(11) 0.0179(3) Uani 1 1 d . . . . . C14 C 0.0314(2) 0.39213(18) 0.20471(11) 0.0172(3) Uani 1 1 d . . . . . C15 C 0.0430(2) 0.50203(19) 0.16037(12) 0.0228(4) Uani 1 1 d . . . . . H15 H 0.151968 0.580618 0.165529 0.027 Uiso 1 1 calc R U . . . C16 C -0.1023(2) 0.4983(2) 0.10877(13) 0.0284(4) Uani 1 1 d . . . . . H16 H -0.091586 0.573525 0.078768 0.034 Uiso 1 1 calc R U . . . C17 C -0.2623(2) 0.3851(2) 0.10120(12) 0.0261(4) Uani 1 1 d . . . . . H17 H -0.361356 0.382833 0.066242 0.031 Uiso 1 1 calc R U . . . C18 C -0.2777(2) 0.27484(19) 0.14479(12) 0.0240(4) Uani 1 1 d . . . . . H18 H -0.387220 0.197287 0.139926 0.029 Uiso 1 1 calc R U . . . C19 C -0.1321(2) 0.27842(18) 0.19559(11) 0.0213(3) Uani 1 1 d . . . . . H19 H -0.143662 0.202151 0.224774 0.026 Uiso 1 1 calc R U . . . C20 C 0.25318(19) 0.21345(17) 0.21269(11) 0.0169(3) Uani 1 1 d . . . . . C21 C 0.2003(2) 0.13927(18) 0.11175(11) 0.0208(3) Uani 1 1 d . . . . . H21 H 0.153564 0.183714 0.073979 0.025 Uiso 1 1 calc R U . . . C22 C 0.2152(2) 0.00153(19) 0.06587(12) 0.0259(4) Uani 1 1 d . . . . . H22 H 0.179351 -0.046943 -0.002697 0.031 Uiso 1 1 calc R U . . . C23 C 0.2824(2) -0.06494(19) 0.12053(13) 0.0276(4) Uani 1 1 d . . . . . H23 H 0.290540 -0.159979 0.089473 0.033 Uiso 1 1 calc R U . . . C24 C 0.3379(2) 0.0077(2) 0.22074(13) 0.0273(4) Uani 1 1 d . . . . . H24 H 0.385311 -0.036906 0.258088 0.033 Uiso 1 1 calc R U . . . C25 C 0.3235(2) 0.14580(19) 0.26603(12) 0.0215(4) Uani 1 1 d . . . . . H25 H 0.362227 0.195154 0.334406 0.026 Uiso 1 1 calc R U . . . C26 C 0.6833(2) 0.7814(2) 0.13866(14) 0.0274(4) Uani 1 1 d . . . . . C27 C -0.0864(2) 0.1427(2) 0.61322(13) 0.0313(4) Uani 1 1 d . . . . . H27 H 0.020033 0.177976 0.659938 0.047 Uiso 1 1 calc R U . . . H27A H -0.162164 0.037371 0.608121 0.047 Uiso 1 1 calc R U . . . H27B H -0.143346 0.212106 0.635406 0.047 Uiso 1 1 calc R U . . . Si1 Si 0.22395(5) 0.39361(5) 0.27595(3) 0.01516(13) Uani 1 1 d . . . . . F1 F 0.63713(13) 0.65527(11) 0.05980(7) 0.0297(2) Uani 1 1 d . . . . . F2 F 0.63516(16) 0.88124(13) 0.11050(9) 0.0425(3) Uani 1 1 d . . . . . F3 F 0.85563(13) 0.84801(14) 0.15995(9) 0.0444(3) Uani 1 1 d . . . . . O1 O -0.04819(16) 0.14340(14) 0.52001(8) 0.0299(3) Uani 1 1 d . . . . . O2 O 0.43172(19) 0.81680(14) 0.54008(9) 0.0355(3) 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 0.0172(8) 0.0187(8) 0.0172(8) 0.0050(6) 0.0029(6) 0.0091(6) C2 0.0196(8) 0.0211(8) 0.0185(8) 0.0041(6) 0.0034(6) 0.0073(7) C3 0.0186(8) 0.0257(9) 0.0234(8) 0.0106(7) 0.0060(7) 0.0103(7) C4 0.0278(9) 0.0330(9) 0.0166(8) 0.0093(7) 0.0082(7) 0.0161(8) C5 0.0293(9) 0.0241(9) 0.0162(8) 0.0020(7) 0.0028(7) 0.0134(7) C6 0.0228(8) 0.0213(8) 0.0168(8) 0.0045(6) 0.0028(6) 0.0119(7) C7 0.0304(9) 0.0185(8) 0.0169(8) 0.0033(7) -0.0015(7) 0.0117(7) C8 0.0212(8) 0.0169(8) 0.0208(8) 0.0057(6) -0.0008(6) 0.0081(7) C9 0.0276(9) 0.0166(8) 0.0242(9) 0.0035(7) -0.0021(7) 0.0050(7) C10 0.0223(9) 0.0183(8) 0.0367(10) 0.0106(8) 0.0008(7) 0.0026(7) C11 0.0165(8) 0.0231(9) 0.0316(9) 0.0135(7) 0.0049(7) 0.0088(7) C12 0.0176(8) 0.0190(8) 0.0226(8) 0.0057(7) 0.0035(6) 0.0078(6) C13 0.0160(7) 0.0164(8) 0.0205(8) 0.0054(6) 0.0017(6) 0.0070(6) C14 0.0192(8) 0.0167(8) 0.0132(7) 0.0015(6) 0.0033(6) 0.0076(6) C15 0.0202(8) 0.0229(9) 0.0279(9) 0.0115(7) 0.0083(7) 0.0091(7) C16 0.0305(10) 0.0352(10) 0.0315(10) 0.0193(8) 0.0109(8) 0.0195(8) C17 0.0241(9) 0.0357(10) 0.0212(8) 0.0055(7) 0.0031(7) 0.0187(8) C18 0.0184(8) 0.0232(9) 0.0229(8) 0.0008(7) 0.0036(7) 0.0064(7) C19 0.0228(8) 0.0177(8) 0.0201(8) 0.0040(6) 0.0028(7) 0.0069(7) C20 0.0155(7) 0.0143(7) 0.0184(8) 0.0050(6) 0.0056(6) 0.0035(6) C21 0.0210(8) 0.0197(8) 0.0187(8) 0.0047(7) 0.0034(6) 0.0068(7) C22 0.0247(9) 0.0211(9) 0.0226(9) -0.0004(7) 0.0060(7) 0.0054(7) C23 0.0289(9) 0.0179(8) 0.0368(10) 0.0067(7) 0.0170(8) 0.0107(7) C24 0.0322(10) 0.0290(9) 0.0334(10) 0.0174(8) 0.0156(8) 0.0195(8) C25 0.0236(8) 0.0243(8) 0.0197(8) 0.0091(7) 0.0074(7) 0.0114(7) C26 0.0210(9) 0.0262(9) 0.0365(10) 0.0141(8) 0.0080(7) 0.0083(7) C27 0.0322(10) 0.0391(11) 0.0225(9) 0.0146(8) 0.0093(7) 0.0110(8) Si1 0.0163(2) 0.0128(2) 0.0136(2) 0.00288(16) 0.00238(16) 0.00432(17) F1 0.0299(6) 0.0277(5) 0.0323(6) 0.0140(5) 0.0102(4) 0.0093(4) F2 0.0574(8) 0.0373(6) 0.0555(7) 0.0328(6) 0.0294(6) 0.0277(6) F3 0.0215(6) 0.0505(7) 0.0477(7) 0.0156(6) 0.0121(5) 0.0003(5) O1 0.0310(7) 0.0327(7) 0.0216(6) 0.0118(5) 0.0104(5) 0.0058(6) O2 0.0635(9) 0.0173(6) 0.0185(6) 0.0014(5) 0.0023(6) 0.0138(6) 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' Si Si 0.0817 0.0704 '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 C2 C1 C6 118.65(14) . . ? C2 C1 Si1 120.18(12) . . ? C6 C1 Si1 121.07(12) . . ? C1 C2 C3 121.73(15) . . ? C1 C2 H2 119.1 . . ? C3 C2 H2 119.1 . . ? O1 C3 C4 125.35(15) . . ? O1 C3 C2 115.01(14) . . ? C4 C3 C2 119.63(15) . . ? C5 C4 C3 118.99(15) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 122.00(15) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C5 C6 C1 118.98(15) . . ? C5 C6 C7 116.88(14) . . ? C1 C6 C7 124.13(14) . . ? O2 C7 C6 119.51(15) . . ? O2 C7 C8 117.66(15) . . ? C6 C7 C8 122.81(13) . . ? C9 C8 C13 119.99(15) . . ? C9 C8 C7 115.50(14) . . ? C13 C8 C7 124.51(14) . . ? C10 C9 C8 120.83(16) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 119.71(16) . . ? C9 C10 H10 120.1 . . ? C11 C10 H10 120.1 . . ? C12 C11 C10 119.97(16) . . ? C12 C11 C26 121.90(15) . . ? C10 C11 C26 118.07(15) . . ? C11 C12 C13 121.01(15) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C12 C13 C8 118.49(15) . . ? C12 C13 Si1 120.89(12) . . ? C8 C13 Si1 120.21(12) . . ? C15 C14 C19 117.50(15) . . ? C15 C14 Si1 122.67(12) . . ? C19 C14 Si1 119.82(12) . . ? C16 C15 C14 121.23(15) . . ? C16 C15 H15 119.4 . . ? C14 C15 H15 119.4 . . ? C17 C16 C15 120.08(16) . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 119.90(16) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C19 119.77(15) . . ? C17 C18 H18 120.1 . . ? C19 C18 H18 120.1 . . ? C18 C19 C14 121.52(16) . . ? C18 C19 H19 119.2 . . ? C14 C19 H19 119.2 . . ? C25 C20 C21 117.95(15) . . ? C25 C20 Si1 120.53(12) . . ? C21 C20 Si1 121.49(12) . . ? C22 C21 C20 121.12(16) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C23 C22 C21 119.89(16) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 120.02(16) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C23 C24 C25 119.75(16) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C24 C25 C20 121.25(16) . . ? C24 C25 H25 119.4 . . ? C20 C25 H25 119.4 . . ? F1 C26 F3 106.83(14) . . ? F1 C26 F2 106.16(15) . . ? F3 C26 F2 105.47(14) . . ? F1 C26 C11 113.74(14) . . ? F3 C26 C11 112.61(15) . . ? F2 C26 C11 111.45(14) . . ? O1 C27 H27 109.5 . . ? O1 C27 H27A 109.5 . . ? H27 C27 H27A 109.5 . . ? O1 C27 H27B 109.5 . . ? H27 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C1 Si1 C13 103.90(7) . . ? C1 Si1 C20 110.03(7) . . ? C13 Si1 C20 115.51(7) . . ? C1 Si1 C14 110.86(7) . . ? C13 Si1 C14 107.43(7) . . ? C20 Si1 C14 109.00(7) . . ? C3 O1 C27 117.63(14) . . ? 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 C1 C2 1.389(2) . ? C1 C6 1.415(2) . ? C1 Si1 1.8694(17) . ? C2 C3 1.400(2) . ? C2 H2 0.9500 . ? C3 O1 1.364(2) . ? C3 C4 1.397(2) . ? C4 C5 1.384(2) . ? C4 H4 0.9500 . ? C5 C6 1.401(2) . ? C5 H5 0.9500 . ? C6 C7 1.489(2) . ? C7 O2 1.226(2) . ? C7 C8 1.520(2) . ? C8 C9 1.398(2) . ? C8 C13 1.411(2) . ? C9 C10 1.382(3) . ? C9 H9 0.9500 . ? C10 C11 1.397(2) . ? C10 H10 0.9500 . ? C11 C12 1.393(2) . ? C11 C26 1.496(2) . ? C12 C13 1.400(2) . ? C12 H12 0.9500 . ? C13 Si1 1.8709(17) . ? C14 C15 1.399(2) . ? C14 C19 1.404(2) . ? C14 Si1 1.8840(17) . ? C15 C16 1.394(2) . ? C15 H15 0.9500 . ? C16 C17 1.387(3) . ? C16 H16 0.9500 . ? C17 C18 1.389(3) . ? C17 H17 0.9500 . ? C18 C19 1.391(2) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C25 1.401(2) . ? C20 C21 1.401(2) . ? C20 Si1 1.8740(17) . ? C21 C22 1.392(2) . ? C21 H21 0.9500 . ? C22 C23 1.390(3) . ? C22 H22 0.9500 . ? C23 C24 1.392(3) . ? C23 H23 0.9500 . ? C24 C25 1.392(2) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 F1 1.335(2) . ? C26 F3 1.346(2) . ? C26 F2 1.354(2) . ? C27 O1 1.432(2) . ? C27 H27 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 0.5(2) . . . . ? Si1 C1 C2 C3 -175.98(12) . . . . ? C1 C2 C3 O1 178.98(14) . . . . ? C1 C2 C3 C4 -1.2(2) . . . . ? O1 C3 C4 C5 -178.86(16) . . . . ? C2 C3 C4 C5 1.3(2) . . . . ? C3 C4 C5 C6 -0.8(3) . . . . ? C4 C5 C6 C1 0.2(2) . . . . ? C4 C5 C6 C7 179.50(15) . . . . ? C2 C1 C6 C5 0.0(2) . . . . ? Si1 C1 C6 C5 176.45(12) . . . . ? C2 C1 C6 C7 -179.27(15) . . . . ? Si1 C1 C6 C7 -2.8(2) . . . . ? C5 C6 C7 O2 -9.9(2) . . . . ? C1 C6 C7 O2 169.34(16) . . . . ? C5 C6 C7 C8 168.48(15) . . . . ? C1 C6 C7 C8 -12.2(2) . . . . ? O2 C7 C8 C9 7.6(2) . . . . ? C6 C7 C8 C9 -170.82(15) . . . . ? O2 C7 C8 C13 -171.32(16) . . . . ? C6 C7 C8 C13 10.2(2) . . . . ? C13 C8 C9 C10 0.3(3) . . . . ? C7 C8 C9 C10 -178.68(15) . . . . ? C8 C9 C10 C11 -0.5(3) . . . . ? C9 C10 C11 C12 0.0(3) . . . . ? C9 C10 C11 C26 177.11(16) . . . . ? C10 C11 C12 C13 0.7(2) . . . . ? C26 C11 C12 C13 -176.36(15) . . . . ? C11 C12 C13 C8 -0.8(2) . . . . ? C11 C12 C13 Si1 171.92(12) . . . . ? C9 C8 C13 C12 0.3(2) . . . . ? C7 C8 C13 C12 179.21(14) . . . . ? C9 C8 C13 Si1 -172.45(12) . . . . ? C7 C8 C13 Si1 6.4(2) . . . . ? C19 C14 C15 C16 -0.2(2) . . . . ? Si1 C14 C15 C16 -179.50(13) . . . . ? C14 C15 C16 C17 0.5(3) . . . . ? C15 C16 C17 C18 -0.2(3) . . . . ? C16 C17 C18 C19 -0.2(2) . . . . ? C17 C18 C19 C14 0.5(2) . . . . ? C15 C14 C19 C18 -0.2(2) . . . . ? Si1 C14 C19 C18 179.05(12) . . . . ? C25 C20 C21 C22 0.8(2) . . . . ? Si1 C20 C21 C22 -176.95(12) . . . . ? C20 C21 C22 C23 0.4(2) . . . . ? C21 C22 C23 C24 -1.2(3) . . . . ? C22 C23 C24 C25 0.9(3) . . . . ? C23 C24 C25 C20 0.4(3) . . . . ? C21 C20 C25 C24 -1.2(2) . . . . ? Si1 C20 C25 C24 176.60(12) . . . . ? C12 C11 C26 F1 -7.7(2) . . . . ? C10 C11 C26 F1 175.25(14) . . . . ? C12 C11 C26 F3 -129.41(17) . . . . ? C10 C11 C26 F3 53.5(2) . . . . ? C12 C11 C26 F2 112.29(18) . . . . ? C10 C11 C26 F2 -64.8(2) . . . . ? C2 C1 Si1 C13 -168.11(13) . . . . ? C6 C1 Si1 C13 15.49(14) . . . . ? C2 C1 Si1 C20 -43.88(15) . . . . ? C6 C1 Si1 C20 139.71(13) . . . . ? C2 C1 Si1 C14 76.77(14) . . . . ? C6 C1 Si1 C14 -99.64(14) . . . . ? C12 C13 Si1 C1 170.32(13) . . . . ? C8 C13 Si1 C1 -17.08(14) . . . . ? C12 C13 Si1 C20 49.71(15) . . . . ? C8 C13 Si1 C20 -137.69(13) . . . . ? C12 C13 Si1 C14 -72.15(14) . . . . ? C8 C13 Si1 C14 100.45(14) . . . . ? C25 C20 Si1 C1 -27.03(15) . . . . ? C21 C20 Si1 C1 150.66(13) . . . . ? C25 C20 Si1 C13 90.19(14) . . . . ? C21 C20 Si1 C13 -92.12(14) . . . . ? C25 C20 Si1 C14 -148.79(12) . . . . ? C21 C20 Si1 C14 28.90(15) . . . . ? C15 C14 Si1 C1 122.87(13) . . . . ? C19 C14 Si1 C1 -56.39(14) . . . . ? C15 C14 Si1 C13 9.96(15) . . . . ? C19 C14 Si1 C13 -169.29(12) . . . . ? C15 C14 Si1 C20 -115.88(14) . . . . ? C19 C14 Si1 C20 64.87(14) . . . . ? C4 C3 O1 C27 0.7(2) . . . . ? C2 C3 O1 C27 -179.48(14) . . . . ?