#------------------------------------------------------------------------------ #$Date: 2021-05-26 07:24:28 +0300 (Wed, 26 May 2021) $ #$Revision: 265497 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/29/7242917.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_7242917 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 'C40 H66 S2 Si4' _chemical_formula_weight 723.40 _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_update_record ; 2021-01-13 deposited with the CCDC. 2021-05-19 downloaded from the CCDC. ; _cell_angle_alpha 72.5230(10) _cell_angle_beta 89.9300(10) _cell_angle_gamma 81.0900(10) _cell_formula_units_Z 2 _cell_length_a 7.5572(9) _cell_length_b 13.6372(16) _cell_length_c 22.295(3) _cell_measurement_reflns_used 10428 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 28.7567 _cell_measurement_theta_min 2.0866 _cell_volume 2162.7(5) _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 0.986 _diffrn_measured_fraction_theta_max 0.986 _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 0.0408 _diffrn_reflns_av_unetI/netI 0.0576 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 25883 _diffrn_reflns_theta_full 27.98 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_min 1.92 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'Bruker Turbo X-ray Source' _exptl_absorpt_coefficient_mu 0.259 _exptl_absorpt_correction_T_max 0.98 _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 1.111 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 788 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.580 _refine_diff_density_min -0.418 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 435 _refine_ls_number_reflns 10234 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_gt 0.0449 _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^)+(0.0439P)^2^+0.9078P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0991 _refine_ls_wR_factor_ref 0.1092 _reflns_number_gt 7519 _reflns_number_total 10234 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ra01189h2.cif _cod_data_source_block 20201126BBTSi4 _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_original_cell_volume 2162.7(4) _cod_database_code 7242917 _shelx_res_file ; TITL 20201126BBTSi4_0m_a.res in P-1 20201126BBTSi4_0m_a.res created by SHELXL-2017/1 at 14:38:46 on 09-Dec-2020 CELL 0.71073 7.5572 13.6372 22.2953 72.523 89.930 81.090 ZERR 2.000 0.0009 0.0016 0.0025 0.001 0.001 0.001 LATT 1 SFAC C H S Si UNIT 80 132 4 8 L.S. 20 ACTA 50 BOND $H FMAP 2 PLAN 20 SIZE 0.06 0.11 0.15 TEMP -173 WGHT 0.043900 0.907800 FVAR 0.56278 C1 1 0.297786 1.008930 0.650892 11.00000 0.01724 0.01634 = 0.01673 -0.00521 -0.00105 -0.00125 C2 1 0.222985 0.918351 0.675938 11.00000 0.01571 0.01398 = 0.01595 -0.00749 0.00122 -0.00042 C3 1 0.059176 0.898599 0.653910 11.00000 0.01917 0.01655 = 0.01950 -0.00711 -0.00465 0.00179 AFIX 43 H3 2 -0.008465 0.949067 0.619336 11.00000 -1.20000 AFIX 0 C4 1 -0.000261 0.807340 0.682465 11.00000 0.01449 0.02060 = 0.02575 -0.01164 -0.00220 -0.00251 AFIX 43 H4 2 -0.112755 0.795790 0.669368 11.00000 -1.20000 AFIX 0 C5 1 0.105362 0.729515 0.731698 11.00000 0.01571 0.01392 = 0.02172 -0.00754 0.00177 -0.00239 AFIX 43 H5 2 0.061960 0.665972 0.750323 11.00000 -1.20000 AFIX 0 C6 1 0.267973 0.741789 0.753766 11.00000 0.01355 0.01447 = 0.01500 -0.00687 0.00329 0.00065 C7 1 0.327823 0.841508 0.728366 11.00000 0.01385 0.01600 = 0.01384 -0.00649 0.00127 0.00003 C8 1 0.479901 0.876602 0.746290 11.00000 0.01652 0.01510 = 0.01601 -0.00361 0.00210 -0.00096 C9 1 0.422368 1.199162 0.566125 11.00000 0.03098 0.02607 = 0.02237 -0.00132 0.00486 -0.00617 AFIX 137 H9A 2 0.469569 1.210680 0.603941 11.00000 -1.50000 H9B 2 0.387536 1.266303 0.533605 11.00000 -1.50000 H9C 2 0.514947 1.155485 0.550507 11.00000 -1.50000 AFIX 0 C10 1 0.143012 1.103019 0.514438 11.00000 0.05648 0.03151 = 0.02131 -0.00627 -0.01042 -0.00590 AFIX 137 H10A 2 0.228637 1.046925 0.506640 11.00000 -1.50000 H10B 2 0.133786 1.165559 0.477894 11.00000 -1.50000 H10C 2 0.025154 1.081175 0.521463 11.00000 -1.50000 AFIX 0 C11 1 0.040288 1.219204 0.613432 11.00000 0.02686 0.01708 = 0.02856 -0.00348 0.00113 -0.00089 C12 1 -0.024141 1.318739 0.559164 11.00000 0.09088 0.03832 = 0.04531 0.00161 0.00729 0.03407 AFIX 137 H12A 2 -0.115003 1.364577 0.573916 11.00000 -1.50000 H12B 2 -0.076234 1.300490 0.524512 11.00000 -1.50000 H12C 2 0.077656 1.354731 0.544401 11.00000 -1.50000 AFIX 0 C13 1 -0.117569 1.162579 0.636648 11.00000 0.02212 0.04334 = 0.12712 -0.04143 0.02135 -0.00625 AFIX 137 H13A 2 -0.076637 1.100523 0.672352 11.00000 -1.50000 H13B 2 -0.166714 1.141746 0.602532 11.00000 -1.50000 H13C 2 -0.210677 1.209122 0.649962 11.00000 -1.50000 AFIX 0 C14 1 0.113975 1.250160 0.667556 11.00000 0.03737 0.05147 = 0.05030 -0.03346 0.00747 -0.00185 AFIX 137 H14A 2 0.018703 1.294206 0.681813 11.00000 -1.50000 H14B 2 0.212988 1.288802 0.653184 11.00000 -1.50000 H14C 2 0.157595 1.187367 0.702457 11.00000 -1.50000 AFIX 0 C15 1 0.810186 0.935573 0.796100 11.00000 0.01836 0.02666 = 0.02525 -0.01290 0.00095 -0.00544 AFIX 137 H15A 2 0.883441 0.930003 0.833577 11.00000 -1.50000 H15B 2 0.759312 1.008762 0.775607 11.00000 -1.50000 H15C 2 0.885080 0.908778 0.766759 11.00000 -1.50000 AFIX 0 C16 1 0.734519 0.722696 0.862496 11.00000 0.01895 0.02202 = 0.02278 -0.00788 -0.00582 -0.00010 AFIX 137 H16A 2 0.791527 0.689679 0.832368 11.00000 -1.50000 H16B 2 0.644556 0.682323 0.884601 11.00000 -1.50000 H16C 2 0.825628 0.725048 0.893054 11.00000 -1.50000 AFIX 0 C17 1 0.478224 0.914443 0.874823 11.00000 0.02206 0.02518 = 0.01879 -0.01158 0.00183 -0.00094 C18 1 0.408508 1.030736 0.843193 11.00000 0.03990 0.03014 = 0.03183 -0.01323 0.00763 0.01023 AFIX 137 H18A 2 0.329783 1.039036 0.806510 11.00000 -1.50000 H18B 2 0.510087 1.067565 0.829663 11.00000 -1.50000 H18C 2 0.341185 1.059788 0.873230 11.00000 -1.50000 AFIX 0 C19 1 0.317212 0.857573 0.893914 11.00000 0.02641 0.04758 = 0.02927 -0.02224 0.00976 -0.00853 AFIX 137 H19A 2 0.245929 0.887530 0.922786 11.00000 -1.50000 H19B 2 0.360105 0.783448 0.914869 11.00000 -1.50000 H19C 2 0.242801 0.865433 0.856274 11.00000 -1.50000 AFIX 0 C20 1 0.590941 0.902590 0.934832 11.00000 0.03372 0.03670 = 0.02419 -0.01818 0.00344 -0.00549 AFIX 137 H20A 2 0.517242 0.933003 0.962992 11.00000 -1.50000 H20B 2 0.694282 0.938704 0.923461 11.00000 -1.50000 H20C 2 0.633021 0.828522 0.956226 11.00000 -1.50000 AFIX 0 C21 1 0.785556 0.457549 0.837613 11.00000 0.01883 0.01301 = 0.01443 -0.00427 0.00076 -0.00255 C22 1 0.620090 0.508442 0.849694 11.00000 0.01719 0.01365 = 0.01507 -0.00418 0.00107 -0.00389 C23 1 0.537882 0.486818 0.908942 11.00000 0.02360 0.01677 = 0.01359 -0.00251 0.00022 -0.00223 AFIX 43 H23 2 0.595579 0.433466 0.944437 11.00000 -1.20000 AFIX 0 C24 1 0.377372 0.542625 0.914364 11.00000 0.02390 0.02211 = 0.01632 -0.00661 0.00512 -0.00387 AFIX 43 H24 2 0.320102 0.526221 0.953276 11.00000 -1.20000 AFIX 0 C25 1 0.294048 0.625633 0.862158 11.00000 0.01713 0.01892 = 0.02061 -0.00821 0.00506 -0.00127 AFIX 43 H25 2 0.183030 0.664707 0.867587 11.00000 -1.20000 AFIX 0 C26 1 0.367436 0.651653 0.804207 11.00000 0.01481 0.01322 = 0.01724 -0.00571 0.00065 -0.00336 C27 1 0.531107 0.588648 0.794871 11.00000 0.01583 0.01196 = 0.01366 -0.00452 0.00166 -0.00355 C28 1 0.624314 0.593290 0.739427 11.00000 0.01331 0.01296 = 0.01631 -0.00376 0.00083 -0.00231 C29 1 1.173039 0.355574 0.849223 11.00000 0.01887 0.03049 = 0.03364 -0.00871 0.00132 -0.00015 AFIX 137 H29A 2 1.157061 0.351689 0.806427 11.00000 -1.50000 H29B 2 1.262612 0.296902 0.873202 11.00000 -1.50000 H29C 2 1.213828 0.421189 0.847350 11.00000 -1.50000 AFIX 0 C30 1 0.981674 0.367944 0.967829 11.00000 0.03111 0.03783 = 0.02315 -0.01444 -0.00719 0.00359 AFIX 137 H30A 2 0.975166 0.442264 0.963018 11.00000 -1.50000 H30B 2 1.098122 0.330112 0.987739 11.00000 -1.50000 H30C 2 0.885593 0.340989 0.994226 11.00000 -1.50000 AFIX 0 C31 1 0.880356 0.220642 0.895825 11.00000 0.02698 0.01532 = 0.02180 -0.00382 0.00460 0.00012 C32 1 0.685370 0.222085 0.915624 11.00000 0.03205 0.02219 = 0.04344 -0.00734 0.01025 -0.01023 AFIX 137 H32A 2 0.606395 0.276099 0.883470 11.00000 -1.50000 H32B 2 0.674831 0.237036 0.955932 11.00000 -1.50000 H32C 2 0.650531 0.154039 0.920096 11.00000 -1.50000 AFIX 0 C33 1 1.001500 0.133360 0.945729 11.00000 0.04667 0.01998 = 0.02922 0.00259 0.00522 0.00672 AFIX 137 H33A 2 0.984350 0.143708 0.987116 11.00000 -1.50000 H33B 2 1.127152 0.134928 0.935159 11.00000 -1.50000 H33C 2 0.970242 0.065792 0.946731 11.00000 -1.50000 AFIX 0 C34 1 0.894194 0.198233 0.832309 11.00000 0.04513 0.02273 = 0.02883 -0.01152 0.00414 -0.00656 AFIX 137 H34A 2 0.854229 0.131672 0.836182 11.00000 -1.50000 H34B 2 1.018991 0.194604 0.819992 11.00000 -1.50000 H34C 2 0.818191 0.254127 0.800229 11.00000 -1.50000 AFIX 0 C35 1 0.789920 0.610358 0.613730 11.00000 0.02402 0.02569 = 0.01753 -0.00583 0.00602 -0.00332 AFIX 137 H35A 2 0.767681 0.627656 0.568158 11.00000 -1.50000 H35B 2 0.852391 0.538462 0.630376 11.00000 -1.50000 H35C 2 0.864196 0.657824 0.622456 11.00000 -1.50000 AFIX 0 C36 1 0.449606 0.756200 0.610421 11.00000 0.03204 0.02881 = 0.01220 -0.00276 0.00134 0.00401 AFIX 137 H36A 2 0.510177 0.808523 0.620167 11.00000 -1.50000 H36B 2 0.326155 0.763037 0.624024 11.00000 -1.50000 H36C 2 0.448335 0.766857 0.564943 11.00000 -1.50000 AFIX 0 C37 1 0.443069 0.519447 0.642559 11.00000 0.01978 0.02872 = 0.02785 -0.01703 0.00203 -0.00414 C38 1 0.260227 0.528988 0.670701 11.00000 0.02344 0.03994 = 0.07612 -0.03671 0.01112 -0.01207 AFIX 137 H38A 2 0.191173 0.597949 0.649662 11.00000 -1.50000 H38B 2 0.275657 0.520011 0.715774 11.00000 -1.50000 H38C 2 0.195985 0.475154 0.664810 11.00000 -1.50000 AFIX 0 C39 1 0.421201 0.530548 0.572654 11.00000 0.08097 0.08248 = 0.03721 -0.03166 -0.00364 -0.03886 AFIX 137 H39A 2 0.357382 0.476083 0.567464 11.00000 -1.50000 H39B 2 0.539678 0.523539 0.555029 11.00000 -1.50000 H39C 2 0.352503 0.599147 0.550595 11.00000 -1.50000 AFIX 0 C40 1 0.544416 0.409498 0.676828 11.00000 0.02775 0.02716 = 0.08404 -0.02652 -0.00376 -0.00288 AFIX 137 H40A 2 0.548361 0.398767 0.722316 11.00000 -1.50000 H40B 2 0.666935 0.402500 0.662388 11.00000 -1.50000 H40C 2 0.482383 0.357326 0.667567 11.00000 -1.50000 AFIX 0 S1 3 0.490173 0.997215 0.693742 11.00000 0.01848 0.01842 = 0.01720 -0.00315 -0.00048 -0.00599 S2 3 0.821483 0.506453 0.760084 11.00000 0.01408 0.01592 = 0.01493 -0.00375 0.00225 -0.00080 SI1 4 0.222298 1.132469 0.585802 11.00000 0.02448 0.01703 = 0.01550 -0.00312 -0.00172 -0.00325 SI2 4 0.624161 0.857504 0.819729 11.00000 0.01379 0.01762 = 0.01589 -0.00713 -0.00053 -0.00131 SI3 4 0.571094 0.623986 0.652331 11.00000 0.01657 0.01773 = 0.01310 -0.00495 0.00206 -0.00116 SI4 4 0.955221 0.349750 0.888623 11.00000 0.01675 0.01649 = 0.01549 -0.00466 -0.00145 0.00137 HKLF 4 REM 20201126BBTSi4_0m_a.res in P-1 REM R1 = 0.0449 for 7519 Fo > 4sig(Fo) and 0.0681 for all 10234 data REM 435 parameters refined using 0 restraints END WGHT 0.0495 0.4583 REM Highest difference peak 0.580, deepest hole -0.418, 1-sigma level 0.061 Q1 1 0.5386 0.4353 0.6306 11.00000 0.05 0.58 Q2 1 0.3178 0.5818 0.5716 11.00000 0.05 0.58 Q3 1 0.9151 0.2748 0.8908 11.00000 0.05 0.47 Q4 1 0.5023 0.5570 0.6490 11.00000 0.05 0.44 Q5 1 0.3188 0.6943 0.7767 11.00000 0.05 0.40 Q6 1 0.9745 0.3555 0.9288 11.00000 0.05 0.40 Q7 1 0.5156 0.6964 0.6324 11.00000 0.05 0.39 Q8 1 0.8432 0.4059 0.8582 11.00000 0.05 0.36 Q9 1 0.1119 1.1803 0.6022 11.00000 0.05 0.36 Q10 1 0.7074 0.8997 0.8031 11.00000 0.05 0.36 Q11 1 0.7052 0.5591 0.7432 11.00000 0.05 0.36 Q12 1 0.6638 0.7795 0.8316 11.00000 0.05 0.34 Q13 1 0.1583 0.9729 0.7375 11.00000 0.05 0.34 Q14 1 0.5493 0.8469 0.7818 11.00000 0.05 0.33 Q15 1 0.8177 0.4705 0.8069 11.00000 0.05 0.32 Q16 1 0.5917 0.6173 0.6998 11.00000 0.05 0.32 Q17 1 0.5736 0.5446 0.8225 11.00000 0.05 0.31 Q18 1 0.4920 0.4778 0.8054 11.00000 0.05 0.31 Q19 1 0.4679 0.9251 0.7213 11.00000 0.05 0.29 Q20 1 0.2721 1.0529 0.6126 11.00000 0.05 0.29 ; _shelx_res_checksum 25767 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.2978(3) 1.00893(15) 0.65089(9) 0.0169(4) Uani d . . . 1 . . C C2 0.2230(3) 0.91835(14) 0.67594(9) 0.0148(4) Uani d . . . 1 . . C C3 0.0592(3) 0.89860(15) 0.65391(9) 0.0186(4) Uani d . . . 1 . . H H3 -0.008465 0.949067 0.619336 0.022 Uiso calc U . R 1 . . C C4 -0.0003(3) 0.80734(15) 0.68246(10) 0.0193(4) Uani d . . . 1 . . H H4 -0.112755 0.79579 0.669368 0.023 Uiso calc U . R 1 . . C C5 0.1054(3) 0.72952(15) 0.73170(9) 0.0166(4) Uani d . . . 1 . . H H5 0.06196 0.665972 0.750323 0.02 Uiso calc U . R 1 . . C C6 0.2680(2) 0.74179(14) 0.75377(9) 0.0141(4) Uani d . . . 1 . . C C7 0.3278(2) 0.84151(15) 0.72837(9) 0.0144(4) Uani d . . . 1 . . C C8 0.4799(3) 0.87660(15) 0.74629(9) 0.0163(4) Uani d . . . 1 . . C C9 0.4224(3) 1.19916(17) 0.56613(10) 0.0277(5) Uani d . . . 1 . . H H9A 0.469569 1.21068 0.603941 0.041 Uiso calc U . R 1 . . H H9B 0.387536 1.266303 0.533605 0.041 Uiso calc U . R 1 . . H H9C 0.514947 1.155485 0.550507 0.041 Uiso calc U . R 1 . . C C10 0.1430(4) 1.10302(19) 0.51444(11) 0.0369(6) Uani d . . . 1 . . H H10A 0.228637 1.046925 0.50664 0.055 Uiso calc U . R 1 . . H H10B 0.133786 1.165559 0.477894 0.055 Uiso calc U . R 1 . . H H10C 0.025154 1.081175 0.521463 0.055 Uiso calc U . R 1 . . C C11 0.0403(3) 1.21920(16) 0.61343(11) 0.0252(5) Uani d . . . 1 . . C C12 -0.0241(5) 1.3187(2) 0.55916(14) 0.0663(10) Uani d . . . 1 . . H H12A -0.115003 1.364577 0.573916 0.099 Uiso calc U . R 1 . . H H12B -0.076234 1.30049 0.524512 0.099 Uiso calc U . R 1 . . H H12C 0.077656 1.354731 0.544401 0.099 Uiso calc U . R 1 . . C C13 -0.1176(3) 1.1626(2) 0.63665(18) 0.0606(10) Uani d . . . 1 . . H H13A -0.076637 1.100523 0.672352 0.091 Uiso calc U . R 1 . . H H13B -0.166714 1.141746 0.602532 0.091 Uiso calc U . R 1 . . H H13C -0.210677 1.209122 0.649962 0.091 Uiso calc U . R 1 . . C C14 0.1140(4) 1.2502(2) 0.66756(13) 0.0430(7) Uani d . . . 1 . . H H14A 0.018703 1.294206 0.681813 0.064 Uiso calc U . R 1 . . H H14B 0.212988 1.288802 0.653184 0.064 Uiso calc U . R 1 . . H H14C 0.157595 1.187367 0.702457 0.064 Uiso calc U . R 1 . . C C15 0.8102(3) 0.93557(17) 0.79610(10) 0.0221(4) Uani d . . . 1 . . H H15A 0.883441 0.930003 0.833577 0.033 Uiso calc U . R 1 . . H H15B 0.759312 1.008762 0.775607 0.033 Uiso calc U . R 1 . . H H15C 0.88508 0.908778 0.766759 0.033 Uiso calc U . R 1 . . C C16 0.7345(3) 0.72270(16) 0.86250(10) 0.0214(4) Uani d . . . 1 . . H H16A 0.791527 0.689679 0.832368 0.032 Uiso calc U . R 1 . . H H16B 0.644556 0.682323 0.884601 0.032 Uiso calc U . R 1 . . H H16C 0.825628 0.725048 0.893054 0.032 Uiso calc U . R 1 . . C C17 0.4782(3) 0.91444(16) 0.87482(10) 0.0212(4) Uani d . . . 1 . . C C18 0.4085(3) 1.03074(18) 0.84319(11) 0.0349(6) Uani d . . . 1 . . H H18A 0.329783 1.039036 0.80651 0.052 Uiso calc U . R 1 . . H H18B 0.510087 1.067565 0.829663 0.052 Uiso calc U . R 1 . . H H18C 0.341185 1.059788 0.87323 0.052 Uiso calc U . R 1 . . C C19 0.3172(3) 0.8576(2) 0.89391(11) 0.0318(5) Uani d . . . 1 . . H H19A 0.245929 0.88753 0.922786 0.048 Uiso calc U . R 1 . . H H19B 0.360105 0.783448 0.914869 0.048 Uiso calc U . R 1 . . H H19C 0.242801 0.865433 0.856274 0.048 Uiso calc U . R 1 . . C C20 0.5909(3) 0.90259(19) 0.93483(10) 0.0296(5) Uani d . . . 1 . . H H20A 0.517242 0.933003 0.962992 0.044 Uiso calc U . R 1 . . H H20B 0.694282 0.938704 0.923461 0.044 Uiso calc U . R 1 . . H H20C 0.633021 0.828522 0.956226 0.044 Uiso calc U . R 1 . . C C21 0.7856(3) 0.45755(14) 0.83761(9) 0.0154(4) Uani d . . . 1 . . C C22 0.6201(3) 0.50844(14) 0.84969(9) 0.0152(4) Uani d . . . 1 . . C C23 0.5379(3) 0.48682(15) 0.90894(9) 0.0186(4) Uani d . . . 1 . . H H23 0.595579 0.433466 0.944437 0.022 Uiso calc U . R 1 . . C C24 0.3774(3) 0.54262(16) 0.91436(10) 0.0206(4) Uani d . . . 1 . . H H24 0.320102 0.526221 0.953276 0.025 Uiso calc U . R 1 . . C C25 0.2940(3) 0.62563(15) 0.86216(9) 0.0186(4) Uani d . . . 1 . . H H25 0.18303 0.664707 0.867587 0.022 Uiso calc U . R 1 . . C C26 0.3674(3) 0.65165(14) 0.80421(9) 0.0147(4) Uani d . . . 1 . . C C27 0.5311(2) 0.58865(14) 0.79487(9) 0.0135(4) Uani d . . . 1 . . C C28 0.6243(2) 0.59329(14) 0.73943(9) 0.0143(4) Uani d . . . 1 . . C C29 1.1730(3) 0.35557(18) 0.84922(11) 0.0283(5) Uani d . . . 1 . . H H29A 1.157061 0.351689 0.806427 0.042 Uiso calc U . R 1 . . H H29B 1.262612 0.296902 0.873202 0.042 Uiso calc U . R 1 . . H H29C 1.213828 0.421189 0.84735 0.042 Uiso calc U . R 1 . . C C30 0.9817(3) 0.36794(19) 0.96783(10) 0.0306(5) Uani d . . . 1 . . H H30A 0.975166 0.442264 0.963018 0.046 Uiso calc U . R 1 . . H H30B 1.098122 0.330112 0.987739 0.046 Uiso calc U . R 1 . . H H30C 0.885593 0.340989 0.994226 0.046 Uiso calc U . R 1 . . C C31 0.8804(3) 0.22064(15) 0.89583(10) 0.0222(5) Uani d . . . 1 . . C C32 0.6854(3) 0.22208(18) 0.91562(12) 0.0325(6) Uani d . . . 1 . . H H32A 0.606395 0.276099 0.88347 0.049 Uiso calc U . R 1 . . H H32B 0.674831 0.237036 0.955932 0.049 Uiso calc U . R 1 . . H H32C 0.650531 0.154039 0.920096 0.049 Uiso calc U . R 1 . . C C33 1.0015(3) 0.13336(17) 0.94573(11) 0.0356(6) Uani d . . . 1 . . H H33A 0.98435 0.143708 0.987116 0.053 Uiso calc U . R 1 . . H H33B 1.127152 0.134928 0.935159 0.053 Uiso calc U . R 1 . . H H33C 0.970242 0.065792 0.946731 0.053 Uiso calc U . R 1 . . C C34 0.8942(3) 0.19823(18) 0.83231(11) 0.0313(5) Uani d . . . 1 . . H H34A 0.854229 0.131672 0.836182 0.047 Uiso calc U . R 1 . . H H34B 1.018991 0.194604 0.819992 0.047 Uiso calc U . R 1 . . H H34C 0.818191 0.254127 0.800229 0.047 Uiso calc U . R 1 . . C C35 0.7899(3) 0.61036(17) 0.61373(10) 0.0227(5) Uani d . . . 1 . . H H35A 0.767681 0.627656 0.568158 0.034 Uiso calc U . R 1 . . H H35B 0.852391 0.538462 0.630376 0.034 Uiso calc U . R 1 . . H H35C 0.864196 0.657824 0.622456 0.034 Uiso calc U . R 1 . . C C36 0.4496(3) 0.75620(17) 0.61042(9) 0.0261(5) Uani d . . . 1 . . H H36A 0.510177 0.808523 0.620167 0.039 Uiso calc U . R 1 . . H H36B 0.326155 0.763037 0.624024 0.039 Uiso calc U . R 1 . . H H36C 0.448335 0.766857 0.564943 0.039 Uiso calc U . R 1 . . C C37 0.4431(3) 0.51945(17) 0.64256(10) 0.0235(5) Uani d . . . 1 . . C C38 0.2602(3) 0.5290(2) 0.67070(14) 0.0415(7) Uani d . . . 1 . . H H38A 0.191173 0.597949 0.649662 0.062 Uiso calc U . R 1 . . H H38B 0.275657 0.520011 0.715774 0.062 Uiso calc U . R 1 . . H H38C 0.195985 0.475154 0.66481 0.062 Uiso calc U . R 1 . . C C39 0.4212(5) 0.5305(3) 0.57265(13) 0.0610(9) Uani d . . . 1 . . H H39A 0.357382 0.476083 0.567464 0.092 Uiso calc U . R 1 . . H H39B 0.539678 0.523539 0.555029 0.092 Uiso calc U . R 1 . . H H39C 0.352503 0.599147 0.550595 0.092 Uiso calc U . R 1 . . C C40 0.5444(3) 0.40950(19) 0.67683(15) 0.0443(7) Uani d . . . 1 . . H H40A 0.548361 0.398767 0.722316 0.066 Uiso calc U . R 1 . . H H40B 0.666935 0.4025 0.662388 0.066 Uiso calc U . R 1 . . H H40C 0.482383 0.357326 0.667567 0.066 Uiso calc U . R 1 . . S S1 0.49017(7) 0.99721(4) 0.69374(2) 0.01820(12) Uani d . . . 1 . . S S2 0.82148(6) 0.50645(4) 0.76008(2) 0.01537(11) Uani d . . . 1 . . Si Si1 0.22230(8) 1.13247(4) 0.58580(3) 0.01942(13) Uani d . . . 1 . . Si Si2 0.62416(7) 0.85750(4) 0.81973(3) 0.01544(12) Uani d . . . 1 . . Si Si3 0.57109(7) 0.62399(4) 0.65233(3) 0.01592(12) Uani d . . . 1 . . Si Si4 0.95522(7) 0.34975(4) 0.88862(3) 0.01674(12) 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 0.0172(10) 0.0163(10) 0.0167(10) -0.0012(8) -0.0010(8) -0.0052(8) C2 0.0157(10) 0.0140(9) 0.0159(10) -0.0004(8) 0.0012(8) -0.0075(8) C3 0.0192(10) 0.0166(10) 0.0195(10) 0.0018(8) -0.0046(8) -0.0071(8) C4 0.0145(10) 0.0206(10) 0.0257(11) -0.0025(8) -0.0022(8) -0.0116(9) C5 0.0157(10) 0.0139(9) 0.0217(11) -0.0024(8) 0.0018(8) -0.0075(8) C6 0.0136(9) 0.0145(9) 0.0150(10) 0.0007(7) 0.0033(7) -0.0069(8) C7 0.0138(9) 0.0160(9) 0.0138(9) 0.0000(8) 0.0013(7) -0.0065(8) C8 0.0165(10) 0.0151(10) 0.0160(10) -0.0010(8) 0.0021(8) -0.0036(8) C9 0.0310(13) 0.0261(12) 0.0224(11) -0.0062(10) 0.0049(9) -0.0013(9) C10 0.0565(17) 0.0315(13) 0.0213(12) -0.0059(12) -0.0104(11) -0.0063(10) C11 0.0269(12) 0.0171(11) 0.0286(12) -0.0009(9) 0.0011(9) -0.0035(9) C12 0.091(3) 0.0383(17) 0.0453(18) 0.0341(17) 0.0073(17) 0.0016(14) C13 0.0221(14) 0.0433(17) 0.127(3) -0.0063(12) 0.0214(16) -0.0414(19) C14 0.0374(15) 0.0515(17) 0.0503(17) -0.0019(13) 0.0075(12) -0.0335(14) C15 0.0184(10) 0.0267(11) 0.0252(11) -0.0054(9) 0.0009(9) -0.0129(9) C16 0.0190(10) 0.0220(11) 0.0228(11) -0.0001(9) -0.0058(8) -0.0079(9) C17 0.0221(11) 0.0252(11) 0.0188(11) -0.0009(9) 0.0018(8) -0.0116(9) C18 0.0399(14) 0.0301(13) 0.0318(13) 0.0102(11) 0.0076(11) -0.0132(11) C19 0.0264(12) 0.0476(15) 0.0293(13) -0.0085(11) 0.0098(10) -0.0222(11) C20 0.0337(13) 0.0367(13) 0.0242(12) -0.0055(11) 0.0034(10) -0.0182(10) C21 0.0188(10) 0.0130(9) 0.0144(10) -0.0026(8) 0.0008(8) -0.0043(7) C22 0.0172(10) 0.0136(9) 0.0151(10) -0.0039(8) 0.0011(8) -0.0042(8) C23 0.0236(11) 0.0168(10) 0.0136(10) -0.0022(8) 0.0002(8) -0.0025(8) C24 0.0239(11) 0.0221(11) 0.0163(10) -0.0039(9) 0.0051(8) -0.0066(8) C25 0.0171(10) 0.0189(10) 0.0206(10) -0.0013(8) 0.0051(8) -0.0082(8) C26 0.0148(9) 0.0132(9) 0.0172(10) -0.0034(8) 0.0007(8) -0.0057(8) C27 0.0158(9) 0.0120(9) 0.0137(9) -0.0035(7) 0.0017(7) -0.0045(7) C28 0.0133(9) 0.0130(9) 0.0163(10) -0.0023(7) 0.0008(7) -0.0038(7) C29 0.0189(11) 0.0305(12) 0.0336(13) -0.0001(9) 0.0013(9) -0.0087(10) C30 0.0311(13) 0.0378(14) 0.0232(12) 0.0036(11) -0.0072(10) -0.0144(10) C31 0.0270(12) 0.0153(10) 0.0218(11) 0.0001(9) 0.0046(9) -0.0038(8) C32 0.0320(13) 0.0222(12) 0.0434(15) -0.0102(10) 0.0102(11) -0.0073(11) C33 0.0467(15) 0.0200(12) 0.0292(13) 0.0067(11) 0.0052(11) 0.0026(10) C34 0.0451(15) 0.0227(12) 0.0288(13) -0.0066(11) 0.0041(11) -0.0115(10) C35 0.0240(11) 0.0257(11) 0.0175(11) -0.0033(9) 0.0060(9) -0.0058(9) C36 0.0320(12) 0.0288(12) 0.0122(10) 0.0040(10) 0.0013(9) -0.0028(9) C37 0.0198(11) 0.0287(12) 0.0279(12) -0.0041(9) 0.0020(9) -0.0170(10) C38 0.0234(13) 0.0399(15) 0.076(2) -0.0121(11) 0.0111(13) -0.0367(15) C39 0.081(2) 0.082(2) 0.0372(17) -0.039(2) -0.0036(16) -0.0317(17) C40 0.0277(14) 0.0272(13) 0.084(2) -0.0029(11) -0.0038(13) -0.0265(14) S1 0.0185(3) 0.0184(3) 0.0172(3) -0.0060(2) -0.00048(19) -0.0032(2) S2 0.0141(2) 0.0159(2) 0.0149(2) -0.00080(19) 0.00225(18) -0.00375(19) Si1 0.0245(3) 0.0170(3) 0.0155(3) -0.0033(2) -0.0017(2) -0.0031(2) Si2 0.0138(3) 0.0176(3) 0.0159(3) -0.0013(2) -0.0005(2) -0.0071(2) Si3 0.0166(3) 0.0177(3) 0.0131(3) -0.0012(2) 0.0021(2) -0.0049(2) Si4 0.0167(3) 0.0165(3) 0.0155(3) 0.0014(2) -0.0015(2) -0.0047(2) 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 . . 108.02(14) ? C2 C1 Si1 . . 132.96(15) ? S1 C1 Si1 . . 118.96(11) ? C1 C2 C3 . . 125.40(18) ? C1 C2 C7 . . 114.14(17) ? C3 C2 C7 . . 120.45(17) ? C4 C3 C2 . . 119.92(18) ? C4 C3 H3 . . 120.0 ? C2 C3 H3 . . 120.0 ? C3 C4 C5 . . 120.12(19) ? C3 C4 H4 . . 119.9 ? C5 C4 H4 . . 119.9 ? C6 C5 C4 . . 123.00(18) ? C6 C5 H5 . . 118.5 ? C4 C5 H5 . . 118.5 ? C5 C6 C7 . . 118.34(17) ? C5 C6 C26 . . 117.04(17) ? C7 C6 C26 . . 124.58(17) ? C8 C7 C2 . . 112.77(17) ? C8 C7 C6 . . 129.44(17) ? C2 C7 C6 . . 117.78(17) ? C7 C8 S1 . . 107.56(14) ? C7 C8 Si2 . . 139.05(15) ? S1 C8 Si2 . . 109.46(10) ? Si1 C9 H9A . . 109.5 ? Si1 C9 H9B . . 109.5 ? H9A C9 H9B . . 109.5 ? Si1 C9 H9C . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? Si1 C10 H10A . . 109.5 ? Si1 C10 H10B . . 109.5 ? H10A C10 H10B . . 109.5 ? Si1 C10 H10C . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? C13 C11 C14 . . 108.2(2) ? C13 C11 C12 . . 109.8(2) ? C14 C11 C12 . . 108.3(2) ? C13 C11 Si1 . . 110.85(16) ? C14 C11 Si1 . . 110.09(16) ? C12 C11 Si1 . . 109.55(17) ? C11 C12 H12A . . 109.5 ? C11 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C11 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C11 C13 H13A . . 109.5 ? C11 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C11 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C11 C14 H14A . . 109.5 ? C11 C14 H14B . . 109.5 ? H14A C14 H14B . . 109.5 ? C11 C14 H14C . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? Si2 C15 H15A . . 109.5 ? Si2 C15 H15B . . 109.5 ? H15A C15 H15B . . 109.5 ? Si2 C15 H15C . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? Si2 C16 H16A . . 109.5 ? Si2 C16 H16B . . 109.5 ? H16A C16 H16B . . 109.5 ? Si2 C16 H16C . . 109.5 ? H16A C16 H16C . . 109.5 ? H16B C16 H16C . . 109.5 ? C19 C17 C20 . . 108.43(18) ? C19 C17 C18 . . 108.72(19) ? C20 C17 C18 . . 108.64(18) ? C19 C17 Si2 . . 111.23(14) ? C20 C17 Si2 . . 109.10(14) ? C18 C17 Si2 . . 110.65(15) ? C17 C18 H18A . . 109.5 ? C17 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C17 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C17 C19 H19A . . 109.5 ? C17 C19 H19B . . 109.5 ? H19A C19 H19B . . 109.5 ? C17 C19 H19C . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? C17 C20 H20A . . 109.5 ? C17 C20 H20B . . 109.5 ? H20A C20 H20B . . 109.5 ? C17 C20 H20C . . 109.5 ? H20A C20 H20C . . 109.5 ? H20B C20 H20C . . 109.5 ? C22 C21 S2 . . 108.33(14) ? C22 C21 Si4 . . 132.64(15) ? S2 C21 Si4 . . 118.99(11) ? C21 C22 C23 . . 125.73(18) ? C21 C22 C27 . . 113.82(17) ? C23 C22 C27 . . 120.45(17) ? C24 C23 C22 . . 119.77(18) ? C24 C23 H23 . . 120.1 ? C22 C23 H23 . . 120.1 ? C23 C24 C25 . . 120.39(19) ? C23 C24 H24 . . 119.8 ? C25 C24 H24 . . 119.8 ? C26 C25 C24 . . 122.72(19) ? C26 C25 H25 . . 118.6 ? C24 C25 H25 . . 118.6 ? C25 C26 C27 . . 118.70(17) ? C25 C26 C6 . . 117.31(17) ? C27 C26 C6 . . 123.95(17) ? C28 C27 C26 . . 129.78(17) ? C28 C27 C22 . . 112.64(16) ? C26 C27 C22 . . 117.58(17) ? C27 C28 S2 . . 107.66(14) ? C27 C28 Si3 . . 138.32(15) ? S2 C28 Si3 . . 109.29(10) ? Si4 C29 H29A . . 109.5 ? Si4 C29 H29B . . 109.5 ? H29A C29 H29B . . 109.5 ? Si4 C29 H29C . . 109.5 ? H29A C29 H29C . . 109.5 ? H29B C29 H29C . . 109.5 ? Si4 C30 H30A . . 109.5 ? Si4 C30 H30B . . 109.5 ? H30A C30 H30B . . 109.5 ? Si4 C30 H30C . . 109.5 ? H30A C30 H30C . . 109.5 ? H30B C30 H30C . . 109.5 ? C32 C31 C33 . . 108.76(18) ? C32 C31 C34 . . 108.82(19) ? C33 C31 C34 . . 109.19(18) ? C32 C31 Si4 . . 110.88(14) ? C33 C31 Si4 . . 109.36(16) ? C34 C31 Si4 . . 109.79(14) ? C31 C32 H32A . . 109.5 ? C31 C32 H32B . . 109.5 ? H32A C32 H32B . . 109.5 ? C31 C32 H32C . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? C31 C33 H33A . . 109.5 ? C31 C33 H33B . . 109.5 ? H33A C33 H33B . . 109.5 ? C31 C33 H33C . . 109.5 ? H33A C33 H33C . . 109.5 ? H33B C33 H33C . . 109.5 ? C31 C34 H34A . . 109.5 ? C31 C34 H34B . . 109.5 ? H34A C34 H34B . . 109.5 ? C31 C34 H34C . . 109.5 ? H34A C34 H34C . . 109.5 ? H34B C34 H34C . . 109.5 ? Si3 C35 H35A . . 109.5 ? Si3 C35 H35B . . 109.5 ? H35A C35 H35B . . 109.5 ? Si3 C35 H35C . . 109.5 ? H35A C35 H35C . . 109.5 ? H35B C35 H35C . . 109.5 ? Si3 C36 H36A . . 109.5 ? Si3 C36 H36B . . 109.5 ? H36A C36 H36B . . 109.5 ? Si3 C36 H36C . . 109.5 ? H36A C36 H36C . . 109.5 ? H36B C36 H36C . . 109.5 ? C38 C37 C39 . . 110.0(2) ? C38 C37 C40 . . 107.2(2) ? C39 C37 C40 . . 108.7(2) ? C38 C37 Si3 . . 110.68(15) ? C39 C37 Si3 . . 109.20(17) ? C40 C37 Si3 . . 111.06(15) ? C37 C38 H38A . . 109.5 ? C37 C38 H38B . . 109.5 ? H38A C38 H38B . . 109.5 ? C37 C38 H38C . . 109.5 ? H38A C38 H38C . . 109.5 ? H38B C38 H38C . . 109.5 ? C37 C39 H39A . . 109.5 ? C37 C39 H39B . . 109.5 ? H39A C39 H39B . . 109.5 ? C37 C39 H39C . . 109.5 ? H39A C39 H39C . . 109.5 ? H39B C39 H39C . . 109.5 ? C37 C40 H40A . . 109.5 ? C37 C40 H40B . . 109.5 ? H40A C40 H40B . . 109.5 ? C37 C40 H40C . . 109.5 ? H40A C40 H40C . . 109.5 ? H40B C40 H40C . . 109.5 ? C1 S1 C8 . . 97.35(10) ? C21 S2 C28 . . 97.35(9) ? C9 Si1 C10 . . 108.93(11) ? C9 Si1 C1 . . 106.61(10) ? C10 Si1 C1 . . 110.44(10) ? C9 Si1 C11 . . 109.38(10) ? C10 Si1 C11 . . 111.31(11) ? C1 Si1 C11 . . 110.05(9) ? C16 Si2 C15 . . 105.87(10) ? C16 Si2 C8 . . 117.51(9) ? C15 Si2 C8 . . 107.73(9) ? C16 Si2 C17 . . 110.09(10) ? C15 Si2 C17 . . 108.12(9) ? C8 Si2 C17 . . 107.17(9) ? C36 Si3 C35 . . 106.30(10) ? C36 Si3 C28 . . 117.16(9) ? C35 Si3 C28 . . 107.16(9) ? C36 Si3 C37 . . 110.92(10) ? C35 Si3 C37 . . 108.02(9) ? C28 Si3 C37 . . 106.93(9) ? C29 Si4 C30 . . 109.35(11) ? C29 Si4 C21 . . 107.49(10) ? C30 Si4 C21 . . 110.22(9) ? C29 Si4 C31 . . 109.83(10) ? C30 Si4 C31 . . 110.94(10) ? C21 Si4 C31 . . 108.94(9) ? 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 . 1.399(3) ? C1 S1 . 1.701(2) ? C1 Si1 . 1.872(2) ? C2 C3 . 1.425(3) ? C2 C7 . 1.450(3) ? C3 C4 . 1.361(3) ? C3 H3 . 0.95 ? C4 C5 . 1.417(3) ? C4 H4 . 0.95 ? C5 C6 . 1.377(3) ? C5 H5 . 0.95 ? C6 C7 . 1.450(3) ? C6 C26 . 1.492(3) ? C7 C8 . 1.413(3) ? C8 S1 . 1.722(2) ? C8 Si2 . 1.897(2) ? C9 Si1 . 1.868(2) ? C9 H9A . 0.98 ? C9 H9B . 0.98 ? C9 H9C . 0.98 ? C10 Si1 . 1.874(2) ? C10 H10A . 0.98 ? C10 H10B . 0.98 ? C10 H10C . 0.98 ? C11 C13 . 1.527(3) ? C11 C14 . 1.525(3) ? C11 C12 . 1.534(3) ? C11 Si1 . 1.898(2) ? C12 H12A . 0.98 ? C12 H12B . 0.98 ? C12 H12C . 0.98 ? C13 H13A . 0.98 ? C13 H13B . 0.98 ? C13 H13C . 0.98 ? C14 H14A . 0.98 ? C14 H14B . 0.98 ? C14 H14C . 0.98 ? C15 Si2 . 1.874(2) ? C15 H15A . 0.98 ? C15 H15B . 0.98 ? C15 H15C . 0.98 ? C16 Si2 . 1.860(2) ? C16 H16A . 0.98 ? C16 H16B . 0.98 ? C16 H16C . 0.98 ? C17 C19 . 1.535(3) ? C17 C20 . 1.540(3) ? C17 C18 . 1.536(3) ? C17 Si2 . 1.906(2) ? C18 H18A . 0.98 ? C18 H18B . 0.98 ? C18 H18C . 0.98 ? C19 H19A . 0.98 ? C19 H19B . 0.98 ? C19 H19C . 0.98 ? C20 H20A . 0.98 ? C20 H20B . 0.98 ? C20 H20C . 0.98 ? C21 C22 . 1.400(3) ? C21 S2 . 1.6938(19) ? C21 Si4 . 1.875(2) ? C22 C23 . 1.428(3) ? C22 C27 . 1.454(3) ? C23 C24 . 1.354(3) ? C23 H23 . 0.95 ? C24 C25 . 1.422(3) ? C24 H24 . 0.95 ? C25 C26 . 1.374(3) ? C25 H25 . 0.95 ? C26 C27 . 1.445(3) ? C27 C28 . 1.412(3) ? C28 S2 . 1.7211(19) ? C28 Si3 . 1.889(2) ? C29 Si4 . 1.866(2) ? C29 H29A . 0.98 ? C29 H29B . 0.98 ? C29 H29C . 0.98 ? C30 Si4 . 1.871(2) ? C30 H30A . 0.98 ? C30 H30B . 0.98 ? C30 H30C . 0.98 ? C31 C32 . 1.537(3) ? C31 C33 . 1.537(3) ? C31 C34 . 1.536(3) ? C31 Si4 . 1.893(2) ? C32 H32A . 0.98 ? C32 H32B . 0.98 ? C32 H32C . 0.98 ? C33 H33A . 0.98 ? C33 H33B . 0.98 ? C33 H33C . 0.98 ? C34 H34A . 0.98 ? C34 H34B . 0.98 ? C34 H34C . 0.98 ? C35 Si3 . 1.873(2) ? C35 H35A . 0.98 ? C35 H35B . 0.98 ? C35 H35C . 0.98 ? C36 Si3 . 1.856(2) ? C36 H36A . 0.98 ? C36 H36B . 0.98 ? C36 H36C . 0.98 ? C37 C38 . 1.520(3) ? C37 C39 . 1.527(3) ? C37 C40 . 1.541(3) ? C37 Si3 . 1.905(2) ? C38 H38A . 0.98 ? C38 H38B . 0.98 ? C38 H38C . 0.98 ? C39 H39A . 0.98 ? C39 H39B . 0.98 ? C39 H39C . 0.98 ? C40 H40A . 0.98 ? C40 H40B . 0.98 ? C40 H40C . 0.98 ?