#------------------------------------------------------------------------------ #$Date: 2021-05-26 07:24:28 +0300 (Wed, 26 May 2021) $ #$Revision: 265497 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242916.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_7242916 loop_ _publ_author_name 'Obayashi, Kotaro' 'Imato, Keiichi' 'Aoyama, Satoshi' 'Enoki, Toshiaki' 'Akiyama, Seiji' 'Ishida, Mio' 'Suga, Seiji' 'Mitsudo, Koichi' 'Ooyama, Yousuke' _publ_section_title ; Synthesis, optical and electrochemical properties of 4,4′-bibenzo[c]thiophene derivatives ; _journal_issue 31 _journal_name_full 'RSC Advances' _journal_page_first 18870 _journal_page_last 18880 _journal_paper_doi 10.1039/D1RA01189H _journal_volume 11 _journal_year 2021 _chemical_formula_sum 'C28 H38 S2 Si2' _chemical_formula_weight 494.88 _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 _audit_update_record ; 2021-01-13 deposited with the CCDC. 2021-05-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.1210(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.6427(9) _cell_length_b 11.2395(6) _cell_length_c 14.1794(7) _cell_measurement_reflns_used 17974 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 28.8896 _cell_measurement_theta_min 2.1116 _cell_volume 2800.5(2) _computing_cell_refinement 'APEX3 v2018.1-0 (Bruker AXS)' _computing_data_collection 'APEX2(Bruker AXS)' _computing_data_reduction 'SAINT V8.38A (Bruker AXS Inc., 2017)' _computing_molecular_graphics 'XSHELL V6.3.1(Bruker AXS)' _computing_publication_material 'Generate Report (Bruker AXS)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 goniometer' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator 'multilayered confocal mirror' _diffrn_radiation_type MoKa _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0215 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 32763 _diffrn_reflns_theta_full 27.98 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_min 2.15 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'Bruker Turbo X-ray Source' _exptl_absorpt_coefficient_mu 0.290 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.174 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1064 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.160 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.430 _refine_diff_density_min -0.205 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.955 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 299 _refine_ls_number_reflns 6739 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.955 _refine_ls_R_factor_all 0.0343 _refine_ls_R_factor_gt 0.0292 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.8895P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0711 _refine_ls_wR_factor_ref 0.0743 _reflns_number_gt 5949 _reflns_number_total 6739 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra01189h2.cif _cod_data_source_block 20201014_BBTSi _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7242916 _shelx_res_file ; TITL 20201014_BBTSi_0ma_a.res in P2(1)/c 20201014_BBTSi_0ma_a.res created by SHELXL-2017/1 at 18:04:29 on 14-Oct-2020 CELL 0.71073 17.6427 11.2395 14.1794 90.000 95.121 90.000 ZERR 4.000 0.0009 0.0006 0.0007 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H S Si UNIT 112 152 8 8 L.S. 20 ACTA 50 BOND $H FMAP 2 PLAN 20 SIZE 0.11 0.16 0.22 TEMP -173 WGHT 0.031300 1.889500 FVAR 0.38893 C1 1 0.613056 0.247006 0.492141 11.00000 0.01459 0.01308 = 0.01952 0.00191 0.00101 -0.00028 C2 1 0.583848 0.339534 0.544784 11.00000 0.01319 0.01442 = 0.01664 0.00194 0.00074 0.00027 C3 1 0.609329 0.460088 0.551460 11.00000 0.01590 0.01550 = 0.02161 0.00287 0.00435 -0.00195 AFIX 43 H3 2 0.649284 0.486226 0.515802 11.00000 -1.20000 AFIX 0 C4 1 0.576085 0.537422 0.609186 11.00000 0.01838 0.01364 = 0.02321 0.00102 0.00237 -0.00350 AFIX 43 H4 2 0.594407 0.616798 0.615034 11.00000 -1.20000 AFIX 0 C5 1 0.514357 0.501575 0.660972 11.00000 0.01676 0.01575 = 0.01659 -0.00084 0.00228 0.00004 AFIX 43 H5 2 0.492287 0.558123 0.700133 11.00000 -1.20000 AFIX 0 C6 1 0.485803 0.388099 0.656092 11.00000 0.01295 0.01539 = 0.01304 0.00163 0.00011 0.00011 C7 1 0.521791 0.303150 0.598712 11.00000 0.01256 0.01397 = 0.01499 0.00220 -0.00019 -0.00025 C8 1 0.505873 0.182880 0.587339 11.00000 0.01417 0.01599 = 0.01895 0.00154 0.00318 -0.00064 AFIX 43 H8 2 0.467560 0.141677 0.617257 11.00000 -1.20000 AFIX 0 C9 1 0.220564 0.248218 0.662210 11.00000 0.01575 0.01579 = 0.01232 -0.00116 0.00328 0.00043 C10 1 0.284803 0.291632 0.716901 11.00000 0.01558 0.01302 = 0.01327 0.00120 0.00280 0.00056 C11 1 0.290317 0.322814 0.814868 11.00000 0.01942 0.01714 = 0.01310 0.00061 0.00524 -0.00159 AFIX 43 H11 2 0.247992 0.311866 0.850936 11.00000 -1.20000 AFIX 0 C12 1 0.356600 0.368313 0.856214 11.00000 0.02414 0.01721 = 0.01091 -0.00006 0.00263 -0.00277 AFIX 43 H12 2 0.359937 0.389566 0.921298 11.00000 -1.20000 AFIX 0 C13 1 0.421215 0.384782 0.803877 11.00000 0.01817 0.01644 = 0.01534 0.00127 -0.00061 -0.00292 AFIX 43 H13 2 0.466737 0.415735 0.835470 11.00000 -1.20000 AFIX 0 C14 1 0.419801 0.357463 0.709635 11.00000 0.01458 0.01180 = 0.01521 0.00195 0.00216 0.00045 C15 1 0.350065 0.309638 0.663876 11.00000 0.01580 0.01164 = 0.01259 0.00102 0.00271 0.00102 C16 1 0.333860 0.281766 0.569008 11.00000 0.01434 0.01764 = 0.01495 -0.00032 0.00297 -0.00073 AFIX 43 H16 2 0.368945 0.288831 0.522238 11.00000 -1.20000 AFIX 0 C17 1 0.680360 0.094194 0.345566 11.00000 0.02698 0.03207 = 0.02943 -0.01054 0.00361 0.00327 AFIX 137 H17A 2 0.631726 0.094359 0.306340 11.00000 -1.50000 H17B 2 0.681177 0.028101 0.390725 11.00000 -1.50000 H17C 2 0.722127 0.084758 0.305019 11.00000 -1.50000 AFIX 0 C18 1 0.685514 0.362147 0.323755 11.00000 0.03664 0.03747 = 0.03313 0.01591 0.01658 0.01476 AFIX 137 H18A 2 0.637215 0.356584 0.284118 11.00000 -1.50000 H18B 2 0.727898 0.356383 0.283775 11.00000 -1.50000 H18C 2 0.688062 0.438551 0.357189 11.00000 -1.50000 AFIX 0 C19 1 0.787380 0.240934 0.484908 11.00000 0.01472 0.02290 = 0.03128 -0.00237 0.00295 0.00167 C20 1 0.794438 0.131693 0.549978 11.00000 0.02550 0.03864 = 0.03165 0.00609 -0.00310 0.00740 AFIX 137 H20A 2 0.843558 0.133749 0.588122 11.00000 -1.50000 H20B 2 0.791090 0.059147 0.511490 11.00000 -1.50000 H20C 2 0.753175 0.132403 0.591887 11.00000 -1.50000 AFIX 0 C21 1 0.796414 0.354262 0.545332 11.00000 0.02005 0.03815 = 0.05870 -0.01988 -0.00525 0.00021 AFIX 137 H21A 2 0.847391 0.356000 0.578991 11.00000 -1.50000 H21B 2 0.758107 0.354847 0.591305 11.00000 -1.50000 H21C 2 0.789511 0.424271 0.504266 11.00000 -1.50000 AFIX 0 C22 1 0.851677 0.237955 0.418358 11.00000 0.01830 0.03483 = 0.05284 0.00295 0.01136 0.00307 AFIX 137 H22A 2 0.850496 0.311269 0.380843 11.00000 -1.50000 H22B 2 0.844601 0.169286 0.375894 11.00000 -1.50000 H22C 2 0.900870 0.231416 0.455967 11.00000 -1.50000 AFIX 0 C23 1 0.078547 0.110463 0.597967 11.00000 0.02134 0.02565 = 0.03154 -0.00942 0.00249 -0.00460 AFIX 137 H23A 2 0.080361 0.149254 0.536312 11.00000 -1.50000 H23B 2 0.025471 0.094631 0.609185 11.00000 -1.50000 H23C 2 0.106706 0.035273 0.598477 11.00000 -1.50000 AFIX 0 C24 1 0.129287 0.130395 0.809355 11.00000 0.02586 0.03073 = 0.02754 0.01007 0.00269 -0.00818 AFIX 137 H24A 2 0.079684 0.095769 0.819489 11.00000 -1.50000 H24B 2 0.144290 0.186607 0.860475 11.00000 -1.50000 H24C 2 0.167358 0.066947 0.808961 11.00000 -1.50000 AFIX 0 C25 1 0.063138 0.350253 0.699044 11.00000 0.01688 0.02041 = 0.02489 -0.00170 0.00559 0.00105 C26 1 0.048969 0.404777 0.599817 11.00000 0.03196 0.02875 = 0.03513 0.00798 0.00744 0.00896 AFIX 137 H26A 2 0.019370 0.478175 0.603342 11.00000 -1.50000 H26B 2 0.020658 0.348119 0.557573 11.00000 -1.50000 H26C 2 0.097831 0.422859 0.575167 11.00000 -1.50000 AFIX 0 C27 1 -0.013558 0.317254 0.735944 11.00000 0.01966 0.03335 = 0.03988 0.00020 0.01144 0.00361 AFIX 137 H27A 2 -0.004723 0.285191 0.800257 11.00000 -1.50000 H27B 2 -0.039159 0.257181 0.694335 11.00000 -1.50000 H27C 2 -0.045628 0.388376 0.736735 11.00000 -1.50000 AFIX 0 C28 1 0.103095 0.442750 0.765421 11.00000 0.02796 0.02551 = 0.04388 -0.01350 0.00437 0.00285 AFIX 137 H28A 2 0.152603 0.462710 0.743312 11.00000 -1.50000 H28B 2 0.110564 0.410094 0.829662 11.00000 -1.50000 H28C 2 0.071689 0.514640 0.765766 11.00000 -1.50000 AFIX 0 S1 3 0.564043 0.119427 0.512840 11.00000 0.01602 0.01264 = 0.02227 -0.00083 0.00325 -0.00001 S2 3 0.242822 0.233296 0.547720 11.00000 0.01491 0.02176 = 0.01220 -0.00260 0.00169 -0.00157 SI1 4 0.691925 0.238208 0.411711 11.00000 0.01585 0.01746 = 0.01876 0.00140 0.00410 0.00310 SI2 4 0.122668 0.210207 0.693316 11.00000 0.01403 0.01507 = 0.01697 -0.00073 0.00307 -0.00221 HKLF 4 REM 20201014_BBTSi_0ma_a.res in P2(1)/c REM R1 = 0.0292 for 5949 Fo > 4sig(Fo) and 0.0343 for all 6739 data REM 299 parameters refined using 0 restraints END WGHT 0.0375 1.2086 REM Highest difference peak 0.430, deepest hole -0.205, 1-sigma level 0.047 Q1 1 0.7335 0.2398 0.4786 11.00000 0.05 0.43 Q2 1 0.4493 0.3756 0.6808 11.00000 0.05 0.39 Q3 1 0.3195 0.2915 0.6921 11.00000 0.05 0.37 Q4 1 0.6805 0.1588 0.3762 11.00000 0.05 0.35 Q5 1 0.1241 0.1593 0.7557 11.00000 0.05 0.34 Q6 1 0.4172 0.3754 0.7521 11.00000 0.05 0.34 Q7 1 0.3899 0.3656 0.8299 11.00000 0.05 0.34 Q8 1 0.2949 0.2495 0.5585 11.00000 0.05 0.34 Q9 1 0.6526 0.2484 0.4641 11.00000 0.05 0.33 Q10 1 0.5586 0.3199 0.5817 11.00000 0.05 0.33 Q11 1 0.3811 0.3375 0.6860 11.00000 0.05 0.32 Q12 1 0.5051 0.4388 0.6715 11.00000 0.05 0.32 Q13 1 0.3296 0.3222 0.8363 11.00000 0.05 0.32 Q14 1 0.0980 0.1585 0.6416 11.00000 0.05 0.31 Q15 1 0.6883 0.3078 0.3613 11.00000 0.05 0.31 Q16 1 0.1801 0.2254 0.6755 11.00000 0.05 0.31 Q17 1 0.0887 0.2906 0.7019 11.00000 0.05 0.31 Q18 1 0.2871 0.3018 0.7664 11.00000 0.05 0.31 Q19 1 0.5424 0.5172 0.6272 11.00000 0.05 0.30 Q20 1 0.3411 0.3140 0.6181 11.00000 0.05 0.30 ; _shelx_res_checksum 71419 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_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.61306(7) 0.24701(11) 0.49214(9) 0.0158(2) Uani d . . . 1 . . C C2 0.58385(7) 0.33953(11) 0.54478(8) 0.0148(2) Uani d . . . 1 . . C C3 0.60933(7) 0.46009(11) 0.55146(9) 0.0175(2) Uani d . . . 1 . . H H3 0.649284 0.486226 0.515802 0.021 Uiso calc U . R 1 . . C C4 0.57608(7) 0.53742(11) 0.60919(9) 0.0184(2) Uani d . . . 1 . . H H4 0.594407 0.616798 0.615034 0.022 Uiso calc U . R 1 . . C C5 0.51436(7) 0.50157(11) 0.66097(9) 0.0163(2) Uani d . . . 1 . . H H5 0.492287 0.558123 0.700133 0.02 Uiso calc U . R 1 . . C C6 0.48580(7) 0.38810(11) 0.65609(8) 0.0139(2) Uani d . . . 1 . . C C7 0.52179(6) 0.30315(11) 0.59871(8) 0.0139(2) Uani d . . . 1 . . C C8 0.50587(7) 0.18288(11) 0.58734(9) 0.0163(2) Uani d . . . 1 . . H H8 0.46756 0.141677 0.617257 0.02 Uiso calc U . R 1 . . C C9 0.22056(7) 0.24822(11) 0.66221(8) 0.0145(2) Uani d . . . 1 . . C C10 0.28480(7) 0.29163(10) 0.71690(8) 0.0139(2) Uani d . . . 1 . . C C11 0.29032(7) 0.32281(11) 0.81487(8) 0.0163(2) Uani d . . . 1 . . H H11 0.247992 0.311866 0.850936 0.02 Uiso calc U . R 1 . . C C12 0.35660(7) 0.36831(11) 0.85621(8) 0.0174(2) Uani d . . . 1 . . H H12 0.359937 0.389566 0.921298 0.021 Uiso calc U . R 1 . . C C13 0.42122(7) 0.38478(11) 0.80388(9) 0.0168(2) Uani d . . . 1 . . H H13 0.466737 0.415735 0.83547 0.02 Uiso calc U . R 1 . . C C14 0.41980(7) 0.35746(10) 0.70964(8) 0.0138(2) Uani d . . . 1 . . C C15 0.35007(7) 0.30964(10) 0.66388(8) 0.0133(2) Uani d . . . 1 . . C C16 0.33386(7) 0.28177(11) 0.56901(8) 0.0155(2) Uani d . . . 1 . . H H16 0.368945 0.288831 0.522238 0.019 Uiso calc U . R 1 . . C C17 0.68036(8) 0.09419(14) 0.34557(11) 0.0294(3) Uani d . . . 1 . . H H17A 0.631726 0.094359 0.30634 0.044 Uiso calc U . R 1 . . H H17B 0.681177 0.028101 0.390725 0.044 Uiso calc U . R 1 . . H H17C 0.722127 0.084758 0.305019 0.044 Uiso calc U . R 1 . . C C18 0.68551(9) 0.36215(15) 0.32375(11) 0.0349(4) Uani d . . . 1 . . H H18A 0.637215 0.356584 0.284118 0.052 Uiso calc U . R 1 . . H H18B 0.727898 0.356383 0.283775 0.052 Uiso calc U . R 1 . . H H18C 0.688062 0.438551 0.357189 0.052 Uiso calc U . R 1 . . C C19 0.78738(7) 0.24093(12) 0.48491(10) 0.0229(3) Uani d . . . 1 . . C C20 0.79444(9) 0.13169(15) 0.54998(11) 0.0323(3) Uani d . . . 1 . . H H20A 0.843558 0.133749 0.588122 0.048 Uiso calc U . R 1 . . H H20B 0.79109 0.059147 0.51149 0.048 Uiso calc U . R 1 . . H H20C 0.753175 0.132403 0.591887 0.048 Uiso calc U . R 1 . . C C21 0.79641(9) 0.35426(16) 0.54533(14) 0.0395(4) Uani d . . . 1 . . H H21A 0.847391 0.356 0.578991 0.059 Uiso calc U . R 1 . . H H21B 0.758107 0.354847 0.591305 0.059 Uiso calc U . R 1 . . H H21C 0.789511 0.424271 0.504266 0.059 Uiso calc U . R 1 . . C C22 0.85168(8) 0.23796(15) 0.41836(13) 0.0348(4) Uani d . . . 1 . . H H22A 0.850496 0.311269 0.380843 0.052 Uiso calc U . R 1 . . H H22B 0.844601 0.169286 0.375894 0.052 Uiso calc U . R 1 . . H H22C 0.90087 0.231416 0.455967 0.052 Uiso calc U . R 1 . . C C23 0.07855(8) 0.11046(13) 0.59797(10) 0.0262(3) Uani d . . . 1 . . H H23A 0.080361 0.149254 0.536312 0.039 Uiso calc U . R 1 . . H H23B 0.025471 0.094631 0.609185 0.039 Uiso calc U . R 1 . . H H23C 0.106706 0.035273 0.598477 0.039 Uiso calc U . R 1 . . C C24 0.12929(8) 0.13039(14) 0.80935(10) 0.0280(3) Uani d . . . 1 . . H H24A 0.079684 0.095769 0.819489 0.042 Uiso calc U . R 1 . . H H24B 0.14429 0.186607 0.860475 0.042 Uiso calc U . R 1 . . H H24C 0.167358 0.066947 0.808961 0.042 Uiso calc U . R 1 . . C C25 0.06314(7) 0.35025(12) 0.69904(9) 0.0205(3) Uani d . . . 1 . . C C26 0.04897(9) 0.40478(14) 0.59982(11) 0.0317(3) Uani d . . . 1 . . H H26A 0.01937 0.478175 0.603342 0.048 Uiso calc U . R 1 . . H H26B 0.020658 0.348119 0.557573 0.048 Uiso calc U . R 1 . . H H26C 0.097831 0.422859 0.575167 0.048 Uiso calc U . R 1 . . C C27 -0.01356(8) 0.31725(14) 0.73594(12) 0.0304(3) Uani d . . . 1 . . H H27A -0.004723 0.285191 0.800257 0.046 Uiso calc U . R 1 . . H H27B -0.039159 0.257181 0.694335 0.046 Uiso calc U . R 1 . . H H27C -0.045628 0.388376 0.736735 0.046 Uiso calc U . R 1 . . C C28 0.10310(9) 0.44275(14) 0.76542(12) 0.0324(3) Uani d . . . 1 . . H H28A 0.152603 0.46271 0.743312 0.049 Uiso calc U . R 1 . . H H28B 0.110564 0.410094 0.829662 0.049 Uiso calc U . R 1 . . H H28C 0.071689 0.51464 0.765766 0.049 Uiso calc U . R 1 . . S S1 0.56404(2) 0.11943(3) 0.51284(2) 0.01688(7) Uani d . . . 1 . . S S2 0.24282(2) 0.23330(3) 0.54772(2) 0.01626(7) Uani d . . . 1 . . Si Si1 0.69193(2) 0.23821(3) 0.41171(3) 0.01720(8) Uani d . . . 1 . . Si Si2 0.12267(2) 0.21021(3) 0.69332(2) 0.01526(8) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0146(5) 0.0131(5) 0.0195(6) -0.0003(4) 0.0010(4) 0.0019(5) C2 0.0132(5) 0.0144(6) 0.0166(5) 0.0003(4) 0.0007(4) 0.0019(5) C3 0.0159(6) 0.0155(6) 0.0216(6) -0.0020(5) 0.0044(5) 0.0029(5) C4 0.0184(6) 0.0136(6) 0.0232(6) -0.0035(5) 0.0024(5) 0.0010(5) C5 0.0168(6) 0.0158(6) 0.0166(6) 0.0000(5) 0.0023(4) -0.0008(5) C6 0.0129(5) 0.0154(6) 0.0130(5) 0.0001(4) 0.0001(4) 0.0016(4) C7 0.0126(5) 0.0140(5) 0.0150(5) -0.0003(4) -0.0002(4) 0.0022(4) C8 0.0142(5) 0.0160(6) 0.0190(6) -0.0006(4) 0.0032(4) 0.0015(5) C9 0.0157(5) 0.0158(5) 0.0123(5) 0.0004(4) 0.0033(4) -0.0012(4) C10 0.0156(5) 0.0130(5) 0.0133(5) 0.0006(4) 0.0028(4) 0.0012(4) C11 0.0194(6) 0.0171(6) 0.0131(5) -0.0016(5) 0.0052(4) 0.0006(4) C12 0.0241(6) 0.0172(6) 0.0109(5) -0.0028(5) 0.0026(5) -0.0001(4) C13 0.0182(6) 0.0164(6) 0.0153(6) -0.0029(5) -0.0006(4) 0.0013(5) C14 0.0146(5) 0.0118(5) 0.0152(5) 0.0004(4) 0.0022(4) 0.0019(4) C15 0.0158(5) 0.0116(5) 0.0126(5) 0.0010(4) 0.0027(4) 0.0010(4) C16 0.0143(5) 0.0176(6) 0.0149(5) -0.0007(4) 0.0030(4) -0.0003(4) C17 0.0270(7) 0.0321(8) 0.0294(7) 0.0033(6) 0.0036(6) -0.0105(6) C18 0.0366(8) 0.0375(9) 0.0331(8) 0.0148(7) 0.0166(7) 0.0159(7) C19 0.0147(6) 0.0229(7) 0.0313(7) 0.0017(5) 0.0029(5) -0.0024(6) C20 0.0255(7) 0.0386(9) 0.0317(8) 0.0074(6) -0.0031(6) 0.0061(7) C21 0.0201(7) 0.0381(9) 0.0587(11) 0.0002(6) -0.0052(7) -0.0199(8) C22 0.0183(7) 0.0348(8) 0.0528(10) 0.0031(6) 0.0114(7) 0.0029(7) C23 0.0213(6) 0.0257(7) 0.0315(7) -0.0046(5) 0.0025(6) -0.0094(6) C24 0.0259(7) 0.0307(8) 0.0275(7) -0.0082(6) 0.0027(6) 0.0101(6) C25 0.0169(6) 0.0204(6) 0.0249(6) 0.0011(5) 0.0056(5) -0.0017(5) C26 0.0320(8) 0.0287(8) 0.0351(8) 0.0090(6) 0.0074(6) 0.0080(6) C27 0.0197(7) 0.0333(8) 0.0399(8) 0.0036(6) 0.0114(6) 0.0002(7) C28 0.0280(7) 0.0255(7) 0.0439(9) 0.0028(6) 0.0044(6) -0.0135(7) S1 0.01602(14) 0.01264(14) 0.02227(15) -0.00001(11) 0.00325(11) -0.00083(11) S2 0.01491(14) 0.02176(16) 0.01220(13) -0.00157(11) 0.00169(10) -0.00260(11) Si1 0.01585(16) 0.01746(17) 0.01876(17) 0.00310(13) 0.00410(13) 0.00140(13) Si2 0.01403(16) 0.01507(16) 0.01697(16) -0.00221(12) 0.00307(12) -0.00073(13) 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 C1 S1 . . 108.30(9) ? C2 C1 Si1 . . 133.49(9) ? S1 C1 Si1 . . 118.19(7) ? C1 C2 C3 . . 127.55(11) ? C1 C2 C7 . . 113.69(11) ? C3 C2 C7 . . 118.75(11) ? C4 C3 C2 . . 119.70(11) ? C4 C3 H3 . . 120.2 ? C2 C3 H3 . . 120.2 ? C3 C4 C5 . . 121.28(12) ? C3 C4 H4 . . 119.4 ? C5 C4 H4 . . 119.4 ? C6 C5 C4 . . 122.10(11) ? C6 C5 H5 . . 118.9 ? C4 C5 H5 . . 118.9 ? C5 C6 C7 . . 117.86(11) ? C5 C6 C14 . . 119.40(11) ? C7 C6 C14 . . 122.73(11) ? C8 C7 C6 . . 128.14(11) ? C8 C7 C2 . . 111.61(11) ? C6 C7 C2 . . 120.24(11) ? C7 C8 S1 . . 110.79(9) ? C7 C8 H8 . . 124.6 ? S1 C8 H8 . . 124.6 ? C10 C9 S2 . . 108.42(9) ? C10 C9 Si2 . . 131.83(9) ? S2 C9 Si2 . . 119.74(7) ? C9 C10 C11 . . 127.23(11) ? C9 C10 C15 . . 113.78(10) ? C11 C10 C15 . . 118.94(11) ? C12 C11 C10 . . 119.54(11) ? C12 C11 H11 . . 120.2 ? C10 C11 H11 . . 120.2 ? C11 C12 C13 . . 121.38(11) ? C11 C12 H12 . . 119.3 ? C13 C12 H12 . . 119.3 ? C14 C13 C12 . . 122.19(11) ? C14 C13 H13 . . 118.9 ? C12 C13 H13 . . 118.9 ? C13 C14 C15 . . 117.58(11) ? C13 C14 C6 . . 119.98(11) ? C15 C14 C6 . . 122.16(10) ? C16 C15 C10 . . 111.63(10) ? C16 C15 C14 . . 127.92(11) ? C10 C15 C14 . . 120.37(10) ? C15 C16 S2 . . 110.80(9) ? C15 C16 H16 . . 124.6 ? S2 C16 H16 . . 124.6 ? Si1 C17 H17A . . 109.5 ? Si1 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? Si1 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? Si1 C18 H18A . . 109.5 ? Si1 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? Si1 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C20 C19 C21 . . 109.24(13) ? C20 C19 C22 . . 109.06(12) ? C21 C19 C22 . . 108.34(13) ? C20 C19 Si1 . . 109.66(10) ? C21 C19 Si1 . . 111.18(10) ? C22 C19 Si1 . . 109.32(11) ? C19 C20 H20A . . 109.5 ? C19 C20 H20B . . 109.5 ? H20A C20 H20B . . 109.5 ? C19 C20 H20C . . 109.5 ? H20A C20 H20C . . 109.5 ? H20B C20 H20C . . 109.5 ? C19 C21 H21A . . 109.5 ? C19 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C19 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C19 C22 H22A . . 109.5 ? C19 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? C19 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? Si2 C23 H23A . . 109.5 ? Si2 C23 H23B . . 109.5 ? H23A C23 H23B . . 109.5 ? Si2 C23 H23C . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? Si2 C24 H24A . . 109.5 ? Si2 C24 H24B . . 109.5 ? H24A C24 H24B . . 109.5 ? Si2 C24 H24C . . 109.5 ? H24A C24 H24C . . 109.5 ? H24B C24 H24C . . 109.5 ? C28 C25 C26 . . 108.71(12) ? C28 C25 C27 . . 108.97(12) ? C26 C25 C27 . . 109.37(12) ? C28 C25 Si2 . . 111.30(9) ? C26 C25 Si2 . . 109.72(9) ? C27 C25 Si2 . . 108.74(10) ? C25 C26 H26A . . 109.5 ? C25 C26 H26B . . 109.5 ? H26A C26 H26B . . 109.5 ? C25 C26 H26C . . 109.5 ? H26A C26 H26C . . 109.5 ? H26B C26 H26C . . 109.5 ? C25 C27 H27A . . 109.5 ? C25 C27 H27B . . 109.5 ? H27A C27 H27B . . 109.5 ? C25 C27 H27C . . 109.5 ? H27A C27 H27C . . 109.5 ? H27B C27 H27C . . 109.5 ? C25 C28 H28A . . 109.5 ? C25 C28 H28B . . 109.5 ? H28A C28 H28B . . 109.5 ? C25 C28 H28C . . 109.5 ? H28A C28 H28C . . 109.5 ? H28B C28 H28C . . 109.5 ? C8 S1 C1 . . 95.60(6) ? C16 S2 C9 . . 95.36(6) ? C18 Si1 C17 . . 108.24(8) ? C18 Si1 C1 . . 111.24(6) ? C17 Si1 C1 . . 107.22(6) ? C18 Si1 C19 . . 110.56(7) ? C17 Si1 C19 . . 109.85(6) ? C1 Si1 C19 . . 109.65(6) ? C24 Si2 C23 . . 109.74(7) ? C24 Si2 C9 . . 109.33(6) ? C23 Si2 C9 . . 107.45(6) ? C24 Si2 C25 . . 110.60(7) ? C23 Si2 C25 . . 109.37(6) ? C9 Si2 C25 . . 110.30(6) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.4046(17) ? C1 S1 . 1.7133(12) ? C1 Si1 . 1.8788(13) ? C2 C3 . 1.4281(17) ? C2 C7 . 1.4492(16) ? C3 C4 . 1.3621(18) ? C3 H3 . 0.95 ? C4 C5 . 1.4249(17) ? C4 H4 . 0.95 ? C5 C6 . 1.3708(17) ? C5 H5 . 0.95 ? C6 C7 . 1.4384(16) ? C6 C14 . 1.4862(16) ? C7 C8 . 1.3871(17) ? C8 S1 . 1.6945(12) ? C8 H8 . 0.95 ? C9 C10 . 1.4025(17) ? C9 S2 . 1.7122(12) ? C9 Si2 . 1.8698(12) ? C10 C11 . 1.4275(16) ? C10 C15 . 1.4445(16) ? C11 C12 . 1.3603(17) ? C11 H11 . 0.95 ? C12 C13 . 1.4267(17) ? C12 H12 . 0.95 ? C13 C14 . 1.3692(16) ? C13 H13 . 0.95 ? C14 C15 . 1.4426(16) ? C15 C16 . 1.3859(16) ? C16 S2 . 1.6974(12) ? C16 H16 . 0.95 ? C17 Si1 . 1.8727(15) ? C17 H17A . 0.98 ? C17 H17B . 0.98 ? C17 H17C . 0.98 ? C18 Si1 . 1.8664(15) ? C18 H18A . 0.98 ? C18 H18B . 0.98 ? C18 H18C . 0.98 ? C19 C20 . 1.534(2) ? C19 C21 . 1.535(2) ? C19 C22 . 1.539(2) ? C19 Si1 . 1.8980(14) ? C20 H20A . 0.98 ? C20 H20B . 0.98 ? C20 H20C . 0.98 ? C21 H21A . 0.98 ? C21 H21B . 0.98 ? C21 H21C . 0.98 ? C22 H22A . 0.98 ? C22 H22B . 0.98 ? C22 H22C . 0.98 ? C23 Si2 . 1.8716(14) ? C23 H23A . 0.98 ? C23 H23B . 0.98 ? C23 H23C . 0.98 ? C24 Si2 . 1.8685(14) ? C24 H24A . 0.98 ? C24 H24B . 0.98 ? C24 H24C . 0.98 ? C25 C28 . 1.5314(19) ? C25 C26 . 1.535(2) ? C25 C27 . 1.5390(18) ? C25 Si2 . 1.8980(14) ? C26 H26A . 0.98 ? C26 H26B . 0.98 ? C26 H26C . 0.98 ? C27 H27A . 0.98 ? C27 H27B . 0.98 ? C27 H27C . 0.98 ? C28 H28A . 0.98 ? C28 H28B . 0.98 ? C28 H28C . 0.98 ?