#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:08 +0300 (Sat, 18 May 2019) $ #$Revision: 215291 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700014.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_7700014 loop_ _publ_author_name 'Sugahara, Tomohiro' 'Sasamori, Takahiro' 'Tokitoh, Norihiro' _publ_section_title ; The formation of a 1,4-disilabenzene and its isomerization into a disilabenzvalene derivative ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT01322A _journal_year 2019 _chemical_formula_moiety 'C62 H108 Si10, 0.5(C6H14)' _chemical_formula_sum 'C65 H115 Si10' _chemical_formula_weight 1177.46 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc21yfjz _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-04-27 deposited with the CCDC. 2019-05-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.937(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.9911(3) _cell_length_b 38.3496(6) _cell_length_c 14.8258(3) _cell_measurement_reflns_used 92849 _cell_measurement_temperature 103(2) _cell_measurement_theta_max 26.00 _cell_measurement_theta_min 1.476 _cell_volume 7368.8(3) _computing_cell_refinement HKL2000 _computing_data_collection CrystalClear _computing_data_reduction HKL2000 _computing_molecular_graphics 'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)' _computing_publication_material 'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 103(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku VariMax Saturn' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0684 _diffrn_reflns_av_unetI/netI 0.0465 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 92849 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.476 _diffrn_source 'rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_T_max 0.996 _exptl_absorpt_correction_T_min 0.983 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; MULABS - Empirical Correction for Absorption Anisotropy. Blessing, R. H., Acta Cryst., A51, 33-38 (1995). ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.061 _exptl_crystal_description prism _exptl_crystal_F_000 2580 _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.664 _refine_diff_density_min -0.293 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 763 _refine_ls_number_reflns 14413 _refine_ls_number_restraints 80 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0674 _refine_ls_R_factor_gt 0.0452 _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^)+(0.0415P)^2^+4.9802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0928 _refine_ls_wR_factor_ref 0.1012 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11199 _reflns_number_total 14413 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01322a2.cif _cod_data_source_block compound6 _cod_database_code 7700014 _shelx_shelxl_version_number 2014/7 _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 0.983 _shelx_estimated_absorpt_t_max 0.996 _shelx_res_file ; 190319.res created by SHELXL-2014/7 TITL 190319_a.res REM Yadorkari-X generated CELL 0.71073 12.9911 38.3496 14.8258 90.0000 93.9370 90.0000 ZERR 4.0 0.0003 0.0006 0.0003 0.0000 0.0020 0.0000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z REM SPGR P21/n monoclinic SFAC Si C H UNIT 40 260 460 SIZE 0.08 0.03 0.02 TEMP -170.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 OMIT -10.000000 52.000000 SIMU 0.01 0.01 2.0 C63 C64 C65 C69 C70 C71 SADI 0.01 C63 C64 C69 C70 SADI 0.01 C64 C65 C70 C71 ISOR 0.01 0.01 C67 C68 WGHT 0.041500 4.980200 FVAR 1.28727 0.81640 0.75964 SI1 1 0.375581 0.635510 0.377353 11.00000 0.01394 0.01393 = 0.01054 0.00089 0.00148 -0.00044 H1 3 0.432288 0.663153 0.418495 11.00000 0.02131 SI2 1 0.449334 0.622769 0.238907 11.00000 0.01301 0.01102 = 0.00928 0.00089 0.00215 -0.00029 C1 2 0.316534 0.640258 0.204028 11.00000 0.01312 0.01150 = 0.01339 0.00184 0.00000 -0.00221 C2 2 0.284317 0.653704 0.282479 11.00000 0.01203 0.01396 = 0.01372 0.00283 0.00001 -0.00372 C3 2 0.270176 0.646004 0.110540 11.00000 0.02002 0.01675 = 0.01314 -0.00016 0.00061 0.00660 C4 2 0.314838 0.669723 0.054226 11.00000 0.03487 0.02462 = 0.01797 0.00418 0.00149 0.00482 AFIX 43 H2 3 0.374245 0.682396 0.076080 11.00000 -1.20000 AFIX 0 C5 2 0.273856 0.675163 -0.033556 11.00000 0.05522 0.02955 = 0.02025 0.00737 0.00493 0.01215 AFIX 43 H3 3 0.303851 0.691963 -0.070866 11.00000 -1.20000 AFIX 0 C6 2 0.189850 0.656190 -0.066280 11.00000 0.06021 0.03100 = 0.01680 -0.00304 -0.00941 0.01985 AFIX 43 H4 3 0.162187 0.659823 -0.126534 11.00000 -1.20000 AFIX 0 C7 2 0.145392 0.632015 -0.012822 11.00000 0.03663 0.03029 = 0.03154 -0.01122 -0.01521 0.00835 AFIX 43 H5 3 0.087900 0.618752 -0.036356 11.00000 -1.20000 AFIX 0 C8 2 0.184925 0.626940 0.076444 11.00000 0.02497 0.02258 = 0.02437 -0.00034 -0.00609 0.00526 AFIX 43 H6 3 0.153569 0.610473 0.113804 11.00000 -1.20000 AFIX 0 C9 2 0.206750 0.681356 0.294134 11.00000 0.01387 0.01463 = 0.01924 0.00302 0.00325 0.00056 C10 2 0.144408 0.696603 0.223957 11.00000 0.02405 0.02264 = 0.02661 0.00024 -0.00405 0.00634 AFIX 43 H7 3 0.147838 0.688220 0.163941 11.00000 -1.20000 AFIX 0 C11 2 0.077996 0.723655 0.240712 11.00000 0.02752 0.02406 = 0.03770 0.00317 -0.00775 0.00964 AFIX 43 H8 3 0.036285 0.733516 0.192098 11.00000 -1.20000 AFIX 0 C12 2 0.071426 0.736549 0.327146 11.00000 0.02421 0.02145 = 0.04654 -0.00067 0.00867 0.00964 AFIX 43 H9 3 0.025714 0.755182 0.338036 11.00000 -1.20000 AFIX 0 C13 2 0.131913 0.722072 0.397296 11.00000 0.03926 0.03472 = 0.02855 -0.00388 0.00919 0.01448 AFIX 43 H10 3 0.128269 0.730817 0.456944 11.00000 -1.20000 AFIX 0 C14 2 0.198195 0.694741 0.381130 11.00000 0.02942 0.03239 = 0.02039 0.00284 0.00473 0.01356 AFIX 43 H11 3 0.238818 0.684860 0.430388 11.00000 -1.20000 AFIX 0 C15 2 0.318853 0.610939 0.474355 11.00000 0.01406 0.01065 = 0.01099 0.00088 0.00259 0.00099 C16 2 0.218275 0.595943 0.467763 11.00000 0.01578 0.01266 = 0.01045 -0.00102 -0.00041 0.00263 C17 2 0.176699 0.582817 0.544997 11.00000 0.01304 0.01687 = 0.01544 -0.00129 0.00236 -0.00442 AFIX 43 H12 3 0.109339 0.573074 0.539068 11.00000 -1.20000 AFIX 0 C18 2 0.228371 0.583196 0.630223 11.00000 0.01924 0.01085 = 0.01376 0.00020 0.00368 -0.00016 C19 2 0.327361 0.596889 0.635672 11.00000 0.01746 0.01388 = 0.00892 -0.00022 -0.00259 -0.00088 AFIX 43 H13 3 0.365140 0.597155 0.692852 11.00000 -1.20000 AFIX 0 C20 2 0.374457 0.610396 0.560604 11.00000 0.01335 0.00947 = 0.01166 -0.00071 0.00150 0.00028 C21 2 0.150978 0.591484 0.380643 11.00000 0.01714 0.01708 = 0.01082 0.00198 0.00142 -0.00415 AFIX 13 H14 3 0.181533 0.606892 0.335072 11.00000 -1.20000 AFIX 0 SI3 1 0.011854 0.606575 0.387060 11.00000 0.01444 0.02398 = 0.01954 0.00200 -0.00178 -0.00233 C22 2 -0.000060 0.642213 0.471944 11.00000 0.02402 0.02951 = 0.04284 -0.00493 0.00544 0.00487 AFIX 137 H15 3 0.046452 0.661390 0.458759 11.00000 -1.50000 H16 3 0.018454 0.633166 0.532721 11.00000 -1.50000 H17 3 -0.071323 0.650745 0.468800 11.00000 -1.50000 AFIX 0 C23 2 -0.077168 0.570791 0.419003 11.00000 0.01951 0.03573 = 0.02795 0.00250 0.00152 -0.00592 AFIX 137 H18 3 -0.147625 0.579890 0.419424 11.00000 -1.50000 H19 3 -0.054940 0.562014 0.479300 11.00000 -1.50000 H20 3 -0.075439 0.551778 0.374968 11.00000 -1.50000 AFIX 0 C24 2 -0.035755 0.623271 0.273379 11.00000 0.02046 0.04162 = 0.03388 0.01350 -0.00669 -0.00581 AFIX 137 H21 3 -0.108121 0.630331 0.274847 11.00000 -1.50000 H22 3 -0.029947 0.604850 0.228197 11.00000 -1.50000 H23 3 0.005828 0.643391 0.257457 11.00000 -1.50000 AFIX 0 SI4 1 0.167001 0.545304 0.339165 11.00000 0.02469 0.01930 = 0.01350 -0.00321 0.00231 -0.00439 C25 2 0.131178 0.510870 0.421057 11.00000 0.04136 0.01996 = 0.02672 -0.00150 0.00677 -0.00532 AFIX 137 H24 3 0.139734 0.487787 0.394220 11.00000 -1.50000 H25 3 0.059109 0.514013 0.434998 11.00000 -1.50000 H26 3 0.175959 0.512805 0.476779 11.00000 -1.50000 AFIX 0 C26 2 0.089509 0.538355 0.229480 11.00000 0.03914 0.03134 = 0.02012 -0.00902 -0.00002 -0.01085 AFIX 137 H27 3 0.109900 0.555528 0.185117 11.00000 -1.50000 H28 3 0.015996 0.541103 0.238802 11.00000 -1.50000 H29 3 0.102063 0.514797 0.207096 11.00000 -1.50000 AFIX 0 C27 2 0.306279 0.538360 0.321636 11.00000 0.03025 0.02258 = 0.02601 -0.00450 0.00615 0.00069 AFIX 137 H30 3 0.346846 0.540731 0.379521 11.00000 -1.50000 H31 3 0.329188 0.555767 0.278957 11.00000 -1.50000 H32 3 0.316003 0.514934 0.297216 11.00000 -1.50000 AFIX 0 C28 2 0.484763 0.623051 0.579060 11.00000 0.01458 0.01449 = 0.01022 0.00166 -0.00035 -0.00221 AFIX 13 H33 3 0.507820 0.630132 0.518741 11.00000 -1.20000 AFIX 0 SI5 1 0.491100 0.664563 0.650001 11.00000 0.01871 0.01370 = 0.01485 -0.00147 0.00183 -0.00309 C29 2 0.404531 0.698217 0.594974 11.00000 0.03297 0.01621 = 0.02622 -0.00374 0.00242 0.00220 AFIX 137 H34 3 0.403123 0.718778 0.634122 11.00000 -1.50000 H35 3 0.334644 0.688714 0.585051 11.00000 -1.50000 H36 3 0.430283 0.704863 0.536799 11.00000 -1.50000 AFIX 0 C30 2 0.444819 0.659411 0.765888 11.00000 0.04683 0.02199 = 0.02089 -0.00571 0.00884 -0.00690 AFIX 137 H37 3 0.455967 0.681215 0.799625 11.00000 -1.50000 H38 3 0.483166 0.640535 0.797551 11.00000 -1.50000 H39 3 0.371063 0.653781 0.761244 11.00000 -1.50000 AFIX 0 C31 2 0.626823 0.680671 0.661699 11.00000 0.02759 0.02599 = 0.03192 -0.00964 0.00088 -0.00716 AFIX 137 H40 3 0.654602 0.681670 0.601946 11.00000 -1.50000 H41 3 0.668818 0.664780 0.700722 11.00000 -1.50000 H42 3 0.628364 0.704028 0.688576 11.00000 -1.50000 AFIX 0 SI6 1 0.574501 0.585756 0.618403 11.00000 0.01892 0.01720 = 0.01370 0.00116 -0.00042 0.00279 C32 2 0.579933 0.576429 0.742896 11.00000 0.03395 0.03239 = 0.01915 0.00575 0.00000 0.00965 AFIX 137 H43 3 0.510713 0.570544 0.760550 11.00000 -1.50000 H44 3 0.605291 0.597083 0.776417 11.00000 -1.50000 H45 3 0.626633 0.556788 0.756734 11.00000 -1.50000 AFIX 0 C33 2 0.529302 0.545047 0.558684 11.00000 0.03023 0.01696 = 0.02975 0.00059 0.00270 0.00322 AFIX 137 H46 3 0.581591 0.526780 0.568695 11.00000 -1.50000 H47 3 0.518151 0.549708 0.493756 11.00000 -1.50000 H48 3 0.464468 0.537312 0.582293 11.00000 -1.50000 AFIX 0 C34 2 0.709550 0.596570 0.591585 11.00000 0.02047 0.02995 = 0.02241 -0.00353 -0.00297 0.00487 AFIX 137 H49 3 0.750311 0.575094 0.590342 11.00000 -1.50000 H50 3 0.740564 0.612284 0.637972 11.00000 -1.50000 H51 3 0.708479 0.607994 0.532400 11.00000 -1.50000 AFIX 0 C35 2 0.174226 0.569477 0.711760 11.00000 0.02060 0.02211 = 0.01181 0.00221 0.00326 -0.00532 C36 2 0.244955 0.569761 0.798717 11.00000 0.02846 0.03498 = 0.01245 0.00420 0.00390 -0.00748 AFIX 137 H52 3 0.207435 0.560578 0.848703 11.00000 -1.50000 H53 3 0.267138 0.593711 0.812516 11.00000 -1.50000 H54 3 0.305566 0.555175 0.790597 11.00000 -1.50000 AFIX 0 C37 2 0.080258 0.592718 0.725524 11.00000 0.03084 0.03921 = 0.01734 0.00462 0.01184 0.00204 AFIX 137 H55 3 0.031911 0.591408 0.671904 11.00000 -1.50000 H56 3 0.102977 0.616896 0.734879 11.00000 -1.50000 H57 3 0.045948 0.584676 0.778568 11.00000 -1.50000 AFIX 0 C38 2 0.137879 0.531827 0.693639 11.00000 0.03419 0.02732 = 0.01797 0.00570 0.00418 -0.01109 AFIX 137 H58 3 0.104614 0.522964 0.746392 11.00000 -1.50000 H59 3 0.197371 0.517141 0.682333 11.00000 -1.50000 H60 3 0.088477 0.531371 0.640637 11.00000 -1.50000 AFIX 0 C39 2 0.551339 0.652292 0.199731 11.00000 0.01227 0.01439 = 0.01030 0.00209 0.00256 0.00093 C40 2 0.590176 0.625087 0.148349 11.00000 0.01309 0.01291 = 0.00957 0.00211 -0.00087 0.00099 C41 2 0.666669 0.631199 0.089150 11.00000 0.01770 0.01549 = 0.01240 -0.00129 0.00330 0.00297 AFIX 43 H61 3 0.692322 0.612644 0.054646 11.00000 -1.20000 AFIX 0 C42 2 0.705353 0.664956 0.081015 11.00000 0.01369 0.01712 = 0.01216 0.00306 0.00065 -0.00097 C43 2 0.667050 0.691601 0.133707 11.00000 0.01780 0.01248 = 0.01866 0.00157 0.00353 -0.00255 AFIX 43 H62 3 0.694409 0.714424 0.128373 11.00000 -1.20000 AFIX 0 C44 2 0.590097 0.686167 0.194060 11.00000 0.01565 0.01431 = 0.01324 0.00101 0.00253 0.00117 C45 2 0.530203 0.591384 0.168008 11.00000 0.01453 0.01198 = 0.01130 -0.00014 0.00370 0.00086 SI7 1 0.472554 0.570058 0.060493 11.00000 0.01859 0.01460 = 0.01293 -0.00315 0.00291 -0.00137 C46 2 0.353065 0.544876 0.080977 11.00000 0.01948 0.02246 = 0.02388 -0.00534 0.00122 -0.00056 AFIX 137 H63 3 0.303672 0.560177 0.108642 11.00000 -1.50000 H64 3 0.370730 0.525309 0.121650 11.00000 -1.50000 H65 3 0.322193 0.535951 0.023370 11.00000 -1.50000 AFIX 0 C47 2 0.568263 0.540558 0.009692 11.00000 0.02330 0.02190 = 0.02399 -0.00830 0.00667 -0.00311 AFIX 137 H66 3 0.536808 0.530186 -0.045991 11.00000 -1.50000 H67 3 0.588730 0.522023 0.052765 11.00000 -1.50000 H68 3 0.629231 0.554058 -0.004225 11.00000 -1.50000 AFIX 0 C48 2 0.439915 0.602600 -0.030342 11.00000 0.03551 0.02647 = 0.01243 -0.00212 -0.00068 -0.00040 AFIX 137 H69 3 0.442135 0.591357 -0.089537 11.00000 -1.50000 H70 3 0.489956 0.621746 -0.025629 11.00000 -1.50000 H71 3 0.370490 0.611809 -0.023632 11.00000 -1.50000 AFIX 0 SI8 1 0.617581 0.560923 0.239337 11.00000 0.01567 0.01405 = 0.01563 0.00238 0.00351 0.00226 C49 2 0.561011 0.516330 0.250972 11.00000 0.02111 0.02153 = 0.04158 0.01242 0.00522 0.00295 AFIX 137 H72 3 0.609343 0.501705 0.287836 11.00000 -1.50000 H73 3 0.548293 0.505852 0.190952 11.00000 -1.50000 H74 3 0.495815 0.518114 0.280213 11.00000 -1.50000 AFIX 0 C50 2 0.747099 0.555983 0.192458 11.00000 0.01817 0.02047 = 0.02385 0.00011 0.00044 0.00229 AFIX 137 H75 3 0.777864 0.579055 0.185122 11.00000 -1.50000 H76 3 0.739092 0.544295 0.133613 11.00000 -1.50000 H77 3 0.792086 0.542016 0.234119 11.00000 -1.50000 AFIX 0 C51 2 0.641117 0.579322 0.355070 11.00000 0.02949 0.03592 = 0.01836 0.00375 -0.00127 0.01590 AFIX 137 H78 3 0.574936 0.583636 0.381049 11.00000 -1.50000 H79 3 0.679219 0.601294 0.351901 11.00000 -1.50000 H80 3 0.681591 0.562725 0.393204 11.00000 -1.50000 AFIX 0 C52 2 0.555905 0.715641 0.253495 11.00000 0.02061 0.01318 = 0.01871 0.00042 0.00910 -0.00225 AFIX 13 H81 3 0.493619 0.706415 0.281612 11.00000 -1.20000 AFIX 0 SI9 1 0.510348 0.757464 0.194160 11.00000 0.03116 0.01396 = 0.02444 -0.00032 0.00743 0.00379 C53 2 0.615987 0.790119 0.181480 11.00000 0.05668 0.01974 = 0.03830 0.00491 -0.00501 -0.00963 AFIX 137 H82 3 0.587909 0.810535 0.148521 11.00000 -1.50000 H83 3 0.670410 0.779563 0.147870 11.00000 -1.50000 H84 3 0.644805 0.797309 0.241427 11.00000 -1.50000 AFIX 0 C54 2 0.410535 0.777652 0.261553 11.00000 0.07084 0.04794 = 0.04393 0.00851 0.02306 0.03647 AFIX 137 H85 3 0.381782 0.798225 0.229729 11.00000 -1.50000 H86 3 0.441875 0.784621 0.320829 11.00000 -1.50000 H87 3 0.355338 0.760751 0.269621 11.00000 -1.50000 AFIX 0 C55 2 0.449705 0.749747 0.077758 11.00000 0.03644 0.02092 = 0.03470 0.00658 -0.00070 0.00008 AFIX 137 H88 3 0.380271 0.740148 0.081856 11.00000 -1.50000 H89 3 0.491817 0.733203 0.045901 11.00000 -1.50000 H90 3 0.445259 0.771849 0.044538 11.00000 -1.50000 AFIX 0 SI10 1 0.657289 0.720736 0.351421 11.00000 0.02381 0.01801 = 0.01786 -0.00275 0.00697 -0.00405 C56 2 0.606529 0.749518 0.439993 11.00000 0.03864 0.02657 = 0.02684 -0.00841 0.01256 -0.00602 AFIX 137 H91 3 0.655613 0.749918 0.493217 11.00000 -1.50000 H92 3 0.540031 0.740503 0.457117 11.00000 -1.50000 H93 3 0.597340 0.773219 0.416065 11.00000 -1.50000 AFIX 0 C57 2 0.686541 0.676747 0.401320 11.00000 0.02885 0.02718 = 0.02493 0.00265 -0.00228 -0.00149 AFIX 137 H94 3 0.714882 0.661709 0.355670 11.00000 -1.50000 H95 3 0.623022 0.666365 0.421264 11.00000 -1.50000 H96 3 0.737046 0.679121 0.453169 11.00000 -1.50000 AFIX 0 C58 2 0.783773 0.737746 0.317175 11.00000 0.02763 0.03661 = 0.02557 -0.00368 0.00533 -0.01095 AFIX 137 H97 3 0.774073 0.761145 0.291410 11.00000 -1.50000 H98 3 0.810567 0.722171 0.271907 11.00000 -1.50000 H99 3 0.832954 0.738835 0.370263 11.00000 -1.50000 AFIX 0 C59 2 0.785991 0.672562 0.012224 11.00000 0.01920 0.02187 = 0.01536 0.00143 0.00714 -0.00292 PART 1 C60 2 0.734674 0.667720 -0.082573 21.00000 0.03588 0.05399 = 0.01546 0.00393 0.00761 -0.01703 AFIX 33 H100 3 0.676685 0.683973 -0.091719 21.00000 -1.50000 H101 3 0.784997 0.672344 -0.127410 21.00000 -1.50000 H102 3 0.709362 0.643731 -0.089510 21.00000 -1.50000 AFIX 0 C61 2 0.876683 0.647202 0.026795 21.00000 0.02614 0.04299 = 0.04776 0.01368 0.02037 0.00521 AFIX 33 H103 3 0.909517 0.650366 0.087749 21.00000 -1.50000 H104 3 0.851464 0.623199 0.019929 21.00000 -1.50000 H105 3 0.927099 0.651812 -0.017971 21.00000 -1.50000 AFIX 0 C62 2 0.830491 0.709488 0.020931 21.00000 0.03676 0.03038 = 0.03366 -0.00627 0.02238 -0.01546 AFIX 33 H106 3 0.863557 0.712714 0.081777 21.00000 -1.50000 H107 3 0.881620 0.712834 -0.023917 21.00000 -1.50000 H108 3 0.774767 0.726544 0.010503 21.00000 -1.50000 AFIX 0 C63 2 0.051836 0.491961 0.007098 31.00000 0.10006 0.06706 = 0.03578 -0.02624 0.03550 -0.05415 AFIX 23 H125 3 0.100836 0.509085 0.035778 31.00000 -1.20000 H126 3 0.077057 0.485195 -0.051936 31.00000 -1.20000 AFIX 0 C64 2 0.046828 0.459744 0.067536 31.00000 0.07653 0.07376 = 0.06061 -0.01732 0.03885 -0.04170 AFIX 23 H127 3 0.013017 0.465901 0.123224 31.00000 -1.20000 H128 3 0.005040 0.441424 0.035377 31.00000 -1.20000 AFIX 0 C65 2 0.151639 0.446286 0.091757 31.00000 0.07677 0.08342 = 0.07793 -0.02929 0.04114 -0.02593 AFIX 33 H129 3 0.147184 0.425687 0.130413 31.00000 -1.50000 H130 3 0.184652 0.439903 0.036612 31.00000 -1.50000 H131 3 0.192615 0.464339 0.124315 31.00000 -1.50000 PART 2 AFIX 0 C66 2 0.878773 0.690790 0.058648 -21.00000 0.03970 0.01956 = 0.04907 -0.00226 0.03680 0.00166 AFIX 33 H116 3 0.856005 0.711762 0.089376 -21.00000 -1.50000 H117 3 0.913327 0.675013 0.103053 -21.00000 -1.50000 H118 3 0.926924 0.697370 0.013505 -21.00000 -1.50000 AFIX 0 C67 2 0.822625 0.639953 -0.035338 -21.00000 0.02887 0.04366 = 0.03606 -0.00210 0.02746 -0.01130 AFIX 33 H119 3 0.763156 0.627992 -0.065553 -21.00000 -1.50000 H120 3 0.870909 0.646652 -0.080261 -21.00000 -1.50000 H121 3 0.857312 0.624295 0.009287 -21.00000 -1.50000 AFIX 0 C68 2 0.728863 0.696837 -0.060311 -21.00000 0.04914 0.06784 = 0.03907 0.02180 0.02567 0.01152 AFIX 33 H122 3 0.669396 0.684451 -0.089196 -21.00000 -1.50000 H123 3 0.705185 0.717969 -0.030866 -21.00000 -1.50000 H124 3 0.776345 0.703246 -0.106154 -21.00000 -1.50000 AFIX 0 C69 2 0.007441 0.483640 0.027585 -31.00000 0.09244 0.06790 = 0.04234 -0.03301 0.03410 -0.03998 AFIX 23 H132 3 -0.037518 0.465569 -0.002124 -31.00000 -1.20000 H133 3 -0.019829 0.488351 0.087118 -31.00000 -1.20000 AFIX 0 C70 2 0.115765 0.467063 0.046154 -31.00000 0.08807 0.08588 = 0.06020 -0.03177 0.03511 -0.03205 AFIX 23 H134 3 0.133814 0.456190 -0.011233 -31.00000 -1.20000 H135 3 0.164706 0.486576 0.058090 -31.00000 -1.20000 AFIX 0 C71 2 0.139403 0.440615 0.119004 -31.00000 0.07051 0.09112 = 0.07253 -0.03503 0.04361 -0.03408 AFIX 33 H136 3 0.211984 0.433657 0.118943 -31.00000 -1.50000 H137 3 0.126421 0.450764 0.177817 -31.00000 -1.50000 H138 3 0.095269 0.420123 0.107911 -31.00000 -1.50000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 190319_a.res REM R1 = 0.0452 for 11199 Fo > 4sig(Fo) and 0.0674 for all 14413 data REM 763 parameters refined using 80 restraints END WGHT 0.0415 4.9810 REM Highest difference peak 0.664, deepest hole -0.293, 1-sigma level 0.055 Q1 1 0.3460 0.6124 0.3459 11.00000 0.05 0.66 Q2 1 0.5947 0.7167 0.2953 11.00000 0.05 0.40 Q3 1 0.7219 0.7310 0.3553 11.00000 0.05 0.40 Q4 1 0.3749 0.6308 0.2076 11.00000 0.05 0.37 Q5 1 0.0837 0.5962 0.3975 11.00000 0.05 0.36 Q6 1 0.5138 0.6409 0.2424 11.00000 0.05 0.35 Q7 1 0.4991 0.7574 0.1189 11.00000 0.05 0.33 Q8 1 0.3163 0.6465 0.3256 11.00000 0.05 0.33 Q9 1 0.4193 0.6253 0.3203 11.00000 0.05 0.33 Q10 1 0.1359 0.5288 0.3742 11.00000 0.05 0.33 Q11 1 0.4734 0.7560 0.2453 11.00000 0.05 0.32 Q12 1 0.5556 0.6727 0.6516 11.00000 0.05 0.31 Q13 1 0.5208 0.5593 0.0146 11.00000 0.05 0.31 Q14 1 -0.0443 0.5924 0.4170 11.00000 0.05 0.30 Q15 1 0.6845 0.5623 0.2201 11.00000 0.05 0.29 Q16 1 0.4708 0.6613 0.7187 11.00000 0.05 0.29 Q17 1 0.1995 0.5770 0.6726 11.00000 0.05 0.29 Q18 1 0.3433 0.6215 0.4346 11.00000 0.05 0.29 Q19 1 0.2402 0.5245 0.3331 11.00000 0.05 0.29 Q20 1 0.6806 0.6971 0.3615 11.00000 0.05 0.29 ; _shelx_res_checksum 33917 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.37558(4) 0.63551(2) 0.37735(4) 0.01278(12) Uani 1 1 d . . . . . H1 H 0.4323(17) 0.6632(6) 0.4185(15) 0.021(6) Uiso 1 1 d . . . . . Si2 Si 0.44933(4) 0.62277(2) 0.23891(4) 0.01104(12) Uani 1 1 d . . . . . C1 C 0.31653(15) 0.64026(5) 0.20403(13) 0.0127(4) Uani 1 1 d . . . . . C2 C 0.28432(16) 0.65370(5) 0.28248(13) 0.0133(4) Uani 1 1 d . . . . . C3 C 0.27018(17) 0.64600(5) 0.11054(14) 0.0167(5) Uani 1 1 d . . . . . C4 C 0.3148(2) 0.66972(6) 0.05423(15) 0.0258(5) Uani 1 1 d . . . . . H2 H 0.3742 0.6824 0.0761 0.031 Uiso 1 1 calc R U . . . C5 C 0.2739(2) 0.67516(7) -0.03356(16) 0.0349(6) Uani 1 1 d . . . . . H3 H 0.3039 0.6920 -0.0709 0.042 Uiso 1 1 calc R U . . . C6 C 0.1898(2) 0.65619(7) -0.06628(16) 0.0366(7) Uani 1 1 d . . . . . H4 H 0.1622 0.6598 -0.1265 0.044 Uiso 1 1 calc R U . . . C7 C 0.1454(2) 0.63201(7) -0.01282(17) 0.0336(6) Uani 1 1 d . . . . . H5 H 0.0879 0.6188 -0.0364 0.040 Uiso 1 1 calc R U . . . C8 C 0.18493(18) 0.62694(6) 0.07644(15) 0.0243(5) Uani 1 1 d . . . . . H6 H 0.1536 0.6105 0.1138 0.029 Uiso 1 1 calc R U . . . C9 C 0.20675(16) 0.68136(5) 0.29413(14) 0.0158(4) Uani 1 1 d . . . . . C10 C 0.14441(18) 0.69660(6) 0.22396(16) 0.0247(5) Uani 1 1 d . . . . . H7 H 0.1478 0.6882 0.1639 0.030 Uiso 1 1 calc R U . . . C11 C 0.07800(19) 0.72365(6) 0.24071(17) 0.0302(6) Uani 1 1 d . . . . . H8 H 0.0363 0.7335 0.1921 0.036 Uiso 1 1 calc R U . . . C12 C 0.07143(19) 0.73655(6) 0.32715(18) 0.0304(6) Uani 1 1 d . . . . . H9 H 0.0257 0.7552 0.3380 0.037 Uiso 1 1 calc R U . . . C13 C 0.1319(2) 0.72207(7) 0.39730(17) 0.0339(6) Uani 1 1 d . . . . . H10 H 0.1283 0.7308 0.4569 0.041 Uiso 1 1 calc R U . . . C14 C 0.19820(19) 0.69474(6) 0.38113(16) 0.0273(6) Uani 1 1 d . . . . . H11 H 0.2388 0.6849 0.4304 0.033 Uiso 1 1 calc R U . . . C15 C 0.31885(16) 0.61094(5) 0.47436(13) 0.0118(4) Uani 1 1 d . . . . . C16 C 0.21827(16) 0.59594(5) 0.46776(13) 0.0130(4) Uani 1 1 d . . . . . C17 C 0.17670(16) 0.58282(5) 0.54500(13) 0.0151(4) Uani 1 1 d . . . . . H12 H 0.1093 0.5731 0.5391 0.018 Uiso 1 1 calc R U . . . C18 C 0.22837(16) 0.58320(5) 0.63022(13) 0.0145(4) Uani 1 1 d . . . . . C19 C 0.32736(16) 0.59689(5) 0.63567(13) 0.0136(4) Uani 1 1 d . . . . . H13 H 0.3651 0.5972 0.6929 0.016 Uiso 1 1 calc R U . . . C20 C 0.37446(15) 0.61040(5) 0.56060(13) 0.0115(4) Uani 1 1 d . . . . . C21 C 0.15098(16) 0.59148(5) 0.38064(13) 0.0150(4) Uani 1 1 d . . . . . H14 H 0.1815 0.6069 0.3351 0.018 Uiso 1 1 calc R U . . . Si3 Si 0.01185(5) 0.60658(2) 0.38706(4) 0.01946(14) Uani 1 1 d . . . . . C22 C -0.00006(19) 0.64221(6) 0.47194(18) 0.0320(6) Uani 1 1 d . . . . . H15 H 0.0465 0.6614 0.4588 0.048 Uiso 1 1 calc R U . . . H16 H 0.0185 0.6332 0.5327 0.048 Uiso 1 1 calc R U . . . H17 H -0.0713 0.6507 0.4688 0.048 Uiso 1 1 calc R U . . . C23 C -0.07717(18) 0.57079(6) 0.41900(16) 0.0277(5) Uani 1 1 d . . . . . H18 H -0.1476 0.5799 0.4194 0.042 Uiso 1 1 calc R U . . . H19 H -0.0549 0.5620 0.4793 0.042 Uiso 1 1 calc R U . . . H20 H -0.0754 0.5518 0.3750 0.042 Uiso 1 1 calc R U . . . C24 C -0.03576(19) 0.62327(7) 0.27338(17) 0.0324(6) Uani 1 1 d . . . . . H21 H -0.1081 0.6303 0.2748 0.049 Uiso 1 1 calc R U . . . H22 H -0.0299 0.6049 0.2282 0.049 Uiso 1 1 calc R U . . . H23 H 0.0058 0.6434 0.2575 0.049 Uiso 1 1 calc R U . . . Si4 Si 0.16700(5) 0.54530(2) 0.33917(4) 0.01912(14) Uani 1 1 d . . . . . C25 C 0.1312(2) 0.51087(6) 0.42106(16) 0.0291(6) Uani 1 1 d . . . . . H24 H 0.1397 0.4878 0.3942 0.044 Uiso 1 1 calc R U . . . H25 H 0.0591 0.5140 0.4350 0.044 Uiso 1 1 calc R U . . . H26 H 0.1760 0.5128 0.4768 0.044 Uiso 1 1 calc R U . . . C26 C 0.0895(2) 0.53836(7) 0.22948(15) 0.0303(6) Uani 1 1 d . . . . . H27 H 0.1099 0.5555 0.1851 0.045 Uiso 1 1 calc R U . . . H28 H 0.0160 0.5411 0.2388 0.045 Uiso 1 1 calc R U . . . H29 H 0.1021 0.5148 0.2071 0.045 Uiso 1 1 calc R U . . . C27 C 0.30628(18) 0.53836(6) 0.32164(16) 0.0261(5) Uani 1 1 d . . . . . H30 H 0.3468 0.5407 0.3795 0.039 Uiso 1 1 calc R U . . . H31 H 0.3292 0.5558 0.2790 0.039 Uiso 1 1 calc R U . . . H32 H 0.3160 0.5149 0.2972 0.039 Uiso 1 1 calc R U . . . C28 C 0.48476(16) 0.62305(5) 0.57906(13) 0.0132(4) Uani 1 1 d . . . . . H33 H 0.5078 0.6301 0.5187 0.016 Uiso 1 1 calc R U . . . Si5 Si 0.49110(5) 0.66456(2) 0.65000(4) 0.01573(13) Uani 1 1 d . . . . . C29 C 0.40453(19) 0.69822(6) 0.59497(16) 0.0251(5) Uani 1 1 d . . . . . H34 H 0.4031 0.7188 0.6341 0.038 Uiso 1 1 calc R U . . . H35 H 0.3346 0.6887 0.5851 0.038 Uiso 1 1 calc R U . . . H36 H 0.4303 0.7049 0.5368 0.038 Uiso 1 1 calc R U . . . C30 C 0.4448(2) 0.65941(6) 0.76589(15) 0.0296(6) Uani 1 1 d . . . . . H37 H 0.4560 0.6812 0.7996 0.044 Uiso 1 1 calc R U . . . H38 H 0.4832 0.6405 0.7976 0.044 Uiso 1 1 calc R U . . . H39 H 0.3711 0.6538 0.7612 0.044 Uiso 1 1 calc R U . . . C31 C 0.62682(18) 0.68067(6) 0.66170(17) 0.0286(6) Uani 1 1 d . . . . . H40 H 0.6546 0.6817 0.6019 0.043 Uiso 1 1 calc R U . . . H41 H 0.6688 0.6648 0.7007 0.043 Uiso 1 1 calc R U . . . H42 H 0.6284 0.7040 0.6886 0.043 Uiso 1 1 calc R U . . . Si6 Si 0.57450(5) 0.58576(2) 0.61840(4) 0.01668(13) Uani 1 1 d . . . . . C32 C 0.5799(2) 0.57643(7) 0.74290(15) 0.0286(6) Uani 1 1 d . . . . . H43 H 0.5107 0.5705 0.7606 0.043 Uiso 1 1 calc R U . . . H44 H 0.6053 0.5971 0.7764 0.043 Uiso 1 1 calc R U . . . H45 H 0.6266 0.5568 0.7567 0.043 Uiso 1 1 calc R U . . . C33 C 0.52930(19) 0.54505(6) 0.55868(16) 0.0256(5) Uani 1 1 d . . . . . H46 H 0.5816 0.5268 0.5687 0.038 Uiso 1 1 calc R U . . . H47 H 0.5182 0.5497 0.4938 0.038 Uiso 1 1 calc R U . . . H48 H 0.4645 0.5373 0.5823 0.038 Uiso 1 1 calc R U . . . C34 C 0.70955(17) 0.59657(6) 0.59158(16) 0.0245(5) Uani 1 1 d . . . . . H49 H 0.7503 0.5751 0.5903 0.037 Uiso 1 1 calc R U . . . H50 H 0.7406 0.6123 0.6380 0.037 Uiso 1 1 calc R U . . . H51 H 0.7085 0.6080 0.5324 0.037 Uiso 1 1 calc R U . . . C35 C 0.17423(17) 0.56948(6) 0.71176(14) 0.0181(5) Uani 1 1 d . . . . . C36 C 0.24495(18) 0.56976(6) 0.79872(14) 0.0252(5) Uani 1 1 d . . . . . H52 H 0.2074 0.5606 0.8487 0.038 Uiso 1 1 calc R U . . . H53 H 0.2671 0.5937 0.8125 0.038 Uiso 1 1 calc R U . . . H54 H 0.3056 0.5552 0.7906 0.038 Uiso 1 1 calc R U . . . C37 C 0.08026(19) 0.59272(7) 0.72552(15) 0.0287(6) Uani 1 1 d . . . . . H55 H 0.0319 0.5914 0.6719 0.043 Uiso 1 1 calc R U . . . H56 H 0.1030 0.6169 0.7349 0.043 Uiso 1 1 calc R U . . . H57 H 0.0459 0.5847 0.7786 0.043 Uiso 1 1 calc R U . . . C38 C 0.13788(19) 0.53183(6) 0.69364(15) 0.0264(5) Uani 1 1 d . . . . . H58 H 0.1046 0.5230 0.7464 0.040 Uiso 1 1 calc R U . . . H59 H 0.1974 0.5171 0.6823 0.040 Uiso 1 1 calc R U . . . H60 H 0.0885 0.5314 0.6406 0.040 Uiso 1 1 calc R U . . . C39 C 0.55134(15) 0.65229(5) 0.19973(13) 0.0122(4) Uani 1 1 d . . . . . C40 C 0.59018(15) 0.62509(5) 0.14835(13) 0.0119(4) Uani 1 1 d . . . . . C41 C 0.66667(16) 0.63120(5) 0.08915(13) 0.0151(4) Uani 1 1 d . . . . . H61 H 0.6923 0.6126 0.0546 0.018 Uiso 1 1 calc R U . . . C42 C 0.70535(16) 0.66496(5) 0.08102(13) 0.0143(4) Uani 1 1 d . . . . . C43 C 0.66705(16) 0.69160(5) 0.13371(14) 0.0162(4) Uani 1 1 d . . . . . H62 H 0.6944 0.7144 0.1284 0.019 Uiso 1 1 calc R U . . . C44 C 0.59010(16) 0.68617(5) 0.19406(13) 0.0143(4) Uani 1 1 d . . . . . C45 C 0.53020(16) 0.59138(5) 0.16801(13) 0.0125(4) Uani 1 1 d . . . . . Si7 Si 0.47255(5) 0.57006(2) 0.06049(4) 0.01529(13) Uani 1 1 d . . . . . C46 C 0.35306(17) 0.54488(6) 0.08098(15) 0.0220(5) Uani 1 1 d . . . . . H63 H 0.3037 0.5602 0.1086 0.033 Uiso 1 1 calc R U . . . H64 H 0.3707 0.5253 0.1216 0.033 Uiso 1 1 calc R U . . . H65 H 0.3222 0.5360 0.0234 0.033 Uiso 1 1 calc R U . . . C47 C 0.56826(18) 0.54056(6) 0.00969(15) 0.0228(5) Uani 1 1 d . . . . . H66 H 0.5368 0.5302 -0.0460 0.034 Uiso 1 1 calc R U . . . H67 H 0.5887 0.5220 0.0528 0.034 Uiso 1 1 calc R U . . . H68 H 0.6292 0.5541 -0.0042 0.034 Uiso 1 1 calc R U . . . C48 C 0.43992(19) 0.60260(6) -0.03034(14) 0.0249(5) Uani 1 1 d . . . . . H69 H 0.4421 0.5914 -0.0895 0.037 Uiso 1 1 calc R U . . . H70 H 0.4900 0.6217 -0.0256 0.037 Uiso 1 1 calc R U . . . H71 H 0.3705 0.6118 -0.0236 0.037 Uiso 1 1 calc R U . . . Si8 Si 0.61758(5) 0.56092(2) 0.23934(4) 0.01501(13) Uani 1 1 d . . . . . C49 C 0.56101(18) 0.51633(6) 0.25097(18) 0.0279(6) Uani 1 1 d . . . . . H72 H 0.6093 0.5017 0.2878 0.042 Uiso 1 1 calc R U . . . H73 H 0.5483 0.5059 0.1910 0.042 Uiso 1 1 calc R U . . . H74 H 0.4958 0.5181 0.2802 0.042 Uiso 1 1 calc R U . . . C50 C 0.74710(17) 0.55598(6) 0.19246(15) 0.0209(5) Uani 1 1 d . . . . . H75 H 0.7779 0.5791 0.1851 0.031 Uiso 1 1 calc R U . . . H76 H 0.7391 0.5443 0.1336 0.031 Uiso 1 1 calc R U . . . H77 H 0.7921 0.5420 0.2341 0.031 Uiso 1 1 calc R U . . . C51 C 0.64112(19) 0.57932(7) 0.35507(15) 0.0281(6) Uani 1 1 d . . . . . H78 H 0.5749 0.5836 0.3810 0.042 Uiso 1 1 calc R U . . . H79 H 0.6792 0.6013 0.3519 0.042 Uiso 1 1 calc R U . . . H80 H 0.6816 0.5627 0.3932 0.042 Uiso 1 1 calc R U . . . C52 C 0.55591(17) 0.71564(5) 0.25350(14) 0.0171(5) Uani 1 1 d . . . . . H81 H 0.4936 0.7064 0.2816 0.021 Uiso 1 1 calc R U . . . Si9 Si 0.51035(5) 0.75746(2) 0.19416(4) 0.02293(15) Uani 1 1 d . . . . . C53 C 0.6160(2) 0.79012(6) 0.18148(18) 0.0386(7) Uani 1 1 d . . . . . H82 H 0.5879 0.8105 0.1485 0.058 Uiso 1 1 calc R U . . . H83 H 0.6704 0.7796 0.1479 0.058 Uiso 1 1 calc R U . . . H84 H 0.6448 0.7973 0.2414 0.058 Uiso 1 1 calc R U . . . C54 C 0.4105(3) 0.77765(8) 0.2616(2) 0.0534(9) Uani 1 1 d . . . . . H85 H 0.3818 0.7982 0.2297 0.080 Uiso 1 1 calc R U . . . H86 H 0.4419 0.7846 0.3208 0.080 Uiso 1 1 calc R U . . . H87 H 0.3553 0.7608 0.2696 0.080 Uiso 1 1 calc R U . . . C55 C 0.4497(2) 0.74975(6) 0.07776(17) 0.0308(6) Uani 1 1 d . . . . . H88 H 0.3803 0.7401 0.0819 0.046 Uiso 1 1 calc R U . . . H89 H 0.4918 0.7332 0.0459 0.046 Uiso 1 1 calc R U . . . H90 H 0.4453 0.7718 0.0445 0.046 Uiso 1 1 calc R U . . . Si10 Si 0.65729(5) 0.72074(2) 0.35142(4) 0.01964(14) Uani 1 1 d . . . . . C56 C 0.6065(2) 0.74952(6) 0.43999(16) 0.0302(6) Uani 1 1 d . . . . . H91 H 0.6556 0.7499 0.4932 0.045 Uiso 1 1 calc R U . . . H92 H 0.5400 0.7405 0.4571 0.045 Uiso 1 1 calc R U . . . H93 H 0.5973 0.7732 0.4161 0.045 Uiso 1 1 calc R U . . . C57 C 0.68654(19) 0.67675(6) 0.40132(16) 0.0272(5) Uani 1 1 d . . . . . H94 H 0.7149 0.6617 0.3557 0.041 Uiso 1 1 calc R U . . . H95 H 0.6230 0.6664 0.4213 0.041 Uiso 1 1 calc R U . . . H96 H 0.7370 0.6791 0.4532 0.041 Uiso 1 1 calc R U . . . C58 C 0.78377(19) 0.73775(7) 0.31717(16) 0.0298(6) Uani 1 1 d . . . . . H97 H 0.7741 0.7611 0.2914 0.045 Uiso 1 1 calc R U . . . H98 H 0.8106 0.7222 0.2719 0.045 Uiso 1 1 calc R U . . . H99 H 0.8330 0.7388 0.3703 0.045 Uiso 1 1 calc R U . . . C59 C 0.78599(17) 0.67256(6) 0.01222(14) 0.0185(5) Uani 1 1 d . . . . . C60 C 0.7347(3) 0.66772(10) -0.08257(19) 0.0348(10) Uani 0.816(5) 1 d . . P A 1 H100 H 0.6767 0.6840 -0.0917 0.052 Uiso 0.816(5) 1 calc R U P A 1 H101 H 0.7850 0.6723 -0.1274 0.052 Uiso 0.816(5) 1 calc R U P A 1 H102 H 0.7094 0.6437 -0.0895 0.052 Uiso 0.816(5) 1 calc R U P A 1 C61 C 0.8767(3) 0.64720(9) 0.0268(3) 0.0381(10) Uani 0.816(5) 1 d . . P A 1 H103 H 0.9095 0.6504 0.0877 0.057 Uiso 0.816(5) 1 calc R U P A 1 H104 H 0.8515 0.6232 0.0199 0.057 Uiso 0.816(5) 1 calc R U P A 1 H105 H 0.9271 0.6518 -0.0180 0.057 Uiso 0.816(5) 1 calc R U P A 1 C62 C 0.8305(3) 0.70949(9) 0.0209(2) 0.0327(9) Uani 0.816(5) 1 d . . P A 1 H106 H 0.8636 0.7127 0.0818 0.049 Uiso 0.816(5) 1 calc R U P A 1 H107 H 0.8816 0.7128 -0.0239 0.049 Uiso 0.816(5) 1 calc R U P A 1 H108 H 0.7748 0.7265 0.0105 0.049 Uiso 0.816(5) 1 calc R U P A 1 C63 C 0.0518(5) 0.49196(12) 0.0071(3) 0.0662(17) Uani 0.760(6) 1 d D U P B 1 H125 H 0.1008 0.5091 0.0358 0.079 Uiso 0.760(6) 1 calc R U P B 1 H126 H 0.0771 0.4852 -0.0519 0.079 Uiso 0.760(6) 1 calc R U P B 1 C64 C 0.0468(4) 0.45974(13) 0.0675(3) 0.0687(15) Uani 0.760(6) 1 d D U P B 1 H127 H 0.0130 0.4659 0.1232 0.082 Uiso 0.760(6) 1 calc R U P B 1 H128 H 0.0050 0.4414 0.0354 0.082 Uiso 0.760(6) 1 calc R U P B 1 C65 C 0.1516(5) 0.4463(2) 0.0918(5) 0.078(2) Uani 0.760(6) 1 d D U P B 1 H129 H 0.1472 0.4257 0.1304 0.117 Uiso 0.760(6) 1 calc R U P B 1 H130 H 0.1847 0.4399 0.0366 0.117 Uiso 0.760(6) 1 calc R U P B 1 H131 H 0.1926 0.4643 0.1243 0.117 Uiso 0.760(6) 1 calc R U P B 1 C66 C 0.8788(12) 0.6908(4) 0.0586(11) 0.035(4) Uani 0.184(5) 1 d . . P A 2 H116 H 0.8560 0.7118 0.0894 0.052 Uiso 0.184(5) 1 calc R U P A 2 H117 H 0.9133 0.6750 0.1031 0.052 Uiso 0.184(5) 1 calc R U P A 2 H118 H 0.9269 0.6974 0.0135 0.052 Uiso 0.184(5) 1 calc R U P A 2 C67 C 0.8226(12) 0.6400(4) -0.0353(11) 0.035(4) Uani 0.184(5) 1 d . U P A 2 H119 H 0.7632 0.6280 -0.0656 0.053 Uiso 0.184(5) 1 calc R U P A 2 H120 H 0.8709 0.6467 -0.0803 0.053 Uiso 0.184(5) 1 calc R U P A 2 H121 H 0.8573 0.6243 0.0093 0.053 Uiso 0.184(5) 1 calc R U P A 2 C68 C 0.7289(13) 0.6968(5) -0.0603(11) 0.051(5) Uani 0.184(5) 1 d . U P A 2 H122 H 0.6694 0.6845 -0.0892 0.076 Uiso 0.184(5) 1 calc R U P A 2 H123 H 0.7052 0.7180 -0.0309 0.076 Uiso 0.184(5) 1 calc R U P A 2 H124 H 0.7763 0.7032 -0.1062 0.076 Uiso 0.184(5) 1 calc R U P A 2 C69 C 0.0074(13) 0.4836(5) 0.0276(11) 0.066(3) Uani 0.240(6) 1 d D U P B 2 H132 H -0.0375 0.4656 -0.0021 0.079 Uiso 0.240(6) 1 calc R U P B 2 H133 H -0.0198 0.4884 0.0871 0.079 Uiso 0.240(6) 1 calc R U P B 2 C70 C 0.1158(14) 0.4671(5) 0.0462(11) 0.077(3) Uani 0.240(6) 1 d D U P B 2 H134 H 0.1338 0.4562 -0.0112 0.092 Uiso 0.240(6) 1 calc R U P B 2 H135 H 0.1647 0.4866 0.0581 0.092 Uiso 0.240(6) 1 calc R U P B 2 C71 C 0.139(2) 0.4406(7) 0.1190(16) 0.076(3) Uani 0.240(6) 1 d D U P B 2 H136 H 0.2120 0.4337 0.1189 0.114 Uiso 0.240(6) 1 calc R U P B 2 H137 H 0.1264 0.4508 0.1778 0.114 Uiso 0.240(6) 1 calc R U P B 2 H138 H 0.0953 0.4201 0.1079 0.114 Uiso 0.240(6) 1 calc R U P B 2 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 Si1 0.0139(3) 0.0139(3) 0.0105(3) 0.0009(2) 0.0015(2) -0.0004(2) Si2 0.0130(3) 0.0110(3) 0.0093(3) 0.0009(2) 0.0022(2) -0.0003(2) C1 0.0131(11) 0.0115(10) 0.0134(10) 0.0018(8) 0.0000(8) -0.0022(8) C2 0.0120(11) 0.0140(10) 0.0137(10) 0.0028(8) 0.0000(8) -0.0037(8) C3 0.0200(12) 0.0168(11) 0.0131(10) -0.0002(8) 0.0006(9) 0.0066(9) C4 0.0349(15) 0.0246(12) 0.0180(12) 0.0042(9) 0.0015(10) 0.0048(11) C5 0.0552(19) 0.0296(14) 0.0203(13) 0.0074(10) 0.0049(12) 0.0122(13) C6 0.0602(19) 0.0310(14) 0.0168(12) -0.0030(11) -0.0094(12) 0.0198(14) C7 0.0366(16) 0.0303(14) 0.0315(14) -0.0112(11) -0.0152(12) 0.0084(12) C8 0.0250(13) 0.0226(12) 0.0244(12) -0.0003(10) -0.0061(10) 0.0053(10) C9 0.0139(11) 0.0146(10) 0.0192(11) 0.0030(8) 0.0032(9) 0.0006(9) C10 0.0241(13) 0.0226(12) 0.0266(13) 0.0002(10) -0.0040(10) 0.0063(10) C11 0.0275(14) 0.0241(13) 0.0377(15) 0.0032(11) -0.0078(11) 0.0096(11) C12 0.0242(14) 0.0215(12) 0.0465(16) -0.0007(11) 0.0087(12) 0.0096(11) C13 0.0393(16) 0.0347(14) 0.0286(14) -0.0039(11) 0.0092(12) 0.0145(12) C14 0.0294(14) 0.0324(13) 0.0204(12) 0.0028(10) 0.0047(10) 0.0136(11) C15 0.0141(11) 0.0106(10) 0.0110(10) 0.0009(8) 0.0026(8) 0.0010(8) C16 0.0158(11) 0.0127(10) 0.0104(10) -0.0010(8) -0.0004(8) 0.0026(8) C17 0.0130(11) 0.0169(10) 0.0154(10) -0.0013(8) 0.0024(8) -0.0044(9) C18 0.0192(12) 0.0109(10) 0.0138(10) 0.0002(8) 0.0037(9) -0.0002(9) C19 0.0175(11) 0.0139(10) 0.0089(10) -0.0002(8) -0.0026(8) -0.0009(9) C20 0.0133(11) 0.0095(9) 0.0117(10) -0.0007(7) 0.0015(8) 0.0003(8) C21 0.0171(11) 0.0171(11) 0.0108(10) 0.0020(8) 0.0014(8) -0.0042(9) Si3 0.0144(3) 0.0240(3) 0.0195(3) 0.0020(3) -0.0018(3) -0.0023(3) C22 0.0240(14) 0.0295(14) 0.0428(16) -0.0049(12) 0.0054(12) 0.0049(11) C23 0.0195(13) 0.0357(14) 0.0280(13) 0.0025(11) 0.0015(10) -0.0059(11) C24 0.0205(13) 0.0416(15) 0.0339(14) 0.0135(12) -0.0067(11) -0.0058(11) Si4 0.0247(4) 0.0193(3) 0.0135(3) -0.0032(2) 0.0023(3) -0.0044(3) C25 0.0414(16) 0.0200(12) 0.0267(13) -0.0015(10) 0.0068(11) -0.0053(11) C26 0.0391(16) 0.0313(14) 0.0201(12) -0.0090(10) 0.0000(11) -0.0108(12) C27 0.0303(14) 0.0226(12) 0.0260(13) -0.0045(10) 0.0062(11) 0.0007(10) C28 0.0146(11) 0.0145(10) 0.0102(10) 0.0017(8) -0.0003(8) -0.0022(8) Si5 0.0187(3) 0.0137(3) 0.0149(3) -0.0015(2) 0.0018(2) -0.0031(2) C29 0.0330(14) 0.0162(11) 0.0262(13) -0.0037(9) 0.0024(11) 0.0022(10) C30 0.0468(17) 0.0220(12) 0.0209(12) -0.0057(10) 0.0088(11) -0.0069(11) C31 0.0276(14) 0.0260(13) 0.0319(14) -0.0096(10) 0.0009(11) -0.0072(11) Si6 0.0189(3) 0.0172(3) 0.0137(3) 0.0012(2) -0.0004(2) 0.0028(3) C32 0.0339(15) 0.0324(14) 0.0191(12) 0.0058(10) 0.0000(10) 0.0097(11) C33 0.0302(14) 0.0170(11) 0.0298(13) 0.0006(10) 0.0027(11) 0.0032(10) C34 0.0205(13) 0.0299(13) 0.0224(12) -0.0035(10) -0.0030(10) 0.0049(10) C35 0.0206(12) 0.0221(11) 0.0118(10) 0.0022(9) 0.0033(9) -0.0053(9) C36 0.0285(14) 0.0350(14) 0.0124(11) 0.0042(10) 0.0039(10) -0.0075(11) C37 0.0308(14) 0.0392(15) 0.0173(12) 0.0046(10) 0.0118(10) 0.0020(12) C38 0.0342(15) 0.0273(13) 0.0180(12) 0.0057(10) 0.0042(10) -0.0111(11) C39 0.0123(11) 0.0144(10) 0.0103(10) 0.0021(8) 0.0026(8) 0.0009(8) C40 0.0131(11) 0.0129(10) 0.0096(9) 0.0021(8) -0.0009(8) 0.0010(8) C41 0.0177(11) 0.0155(10) 0.0124(10) -0.0013(8) 0.0033(9) 0.0030(9) C42 0.0137(11) 0.0171(10) 0.0122(10) 0.0031(8) 0.0006(8) -0.0010(9) C43 0.0178(12) 0.0125(10) 0.0187(11) 0.0016(8) 0.0035(9) -0.0026(9) C44 0.0157(11) 0.0143(10) 0.0132(10) 0.0010(8) 0.0025(8) 0.0012(9) C45 0.0145(11) 0.0120(10) 0.0113(10) -0.0001(8) 0.0037(8) 0.0009(8) Si7 0.0186(3) 0.0146(3) 0.0129(3) -0.0031(2) 0.0029(2) -0.0014(2) C46 0.0195(12) 0.0225(12) 0.0239(12) -0.0053(9) 0.0012(10) -0.0006(10) C47 0.0233(13) 0.0219(12) 0.0240(12) -0.0083(10) 0.0067(10) -0.0031(10) C48 0.0355(15) 0.0265(12) 0.0124(11) -0.0021(9) -0.0007(10) -0.0004(11) Si8 0.0157(3) 0.0141(3) 0.0156(3) 0.0024(2) 0.0035(2) 0.0023(2) C49 0.0211(13) 0.0215(12) 0.0416(15) 0.0124(11) 0.0052(11) 0.0030(10) C50 0.0182(12) 0.0205(11) 0.0238(12) 0.0001(9) 0.0004(10) 0.0023(9) C51 0.0295(14) 0.0359(14) 0.0184(12) 0.0037(10) -0.0013(10) 0.0159(11) C52 0.0206(12) 0.0132(10) 0.0187(11) 0.0004(8) 0.0091(9) -0.0022(9) Si9 0.0312(4) 0.0140(3) 0.0244(3) -0.0003(2) 0.0074(3) 0.0038(3) C53 0.0567(19) 0.0197(13) 0.0383(15) 0.0049(11) -0.0050(14) -0.0096(13) C54 0.071(2) 0.0479(18) 0.0439(18) 0.0085(14) 0.0231(16) 0.0365(17) C55 0.0364(15) 0.0209(12) 0.0347(14) 0.0066(10) -0.0007(12) 0.0001(11) Si10 0.0238(4) 0.0180(3) 0.0179(3) -0.0027(2) 0.0070(3) -0.0041(3) C56 0.0386(16) 0.0266(13) 0.0268(13) -0.0084(10) 0.0126(11) -0.0060(11) C57 0.0289(14) 0.0272(13) 0.0249(13) 0.0026(10) -0.0023(11) -0.0015(11) C58 0.0276(14) 0.0366(14) 0.0256(13) -0.0037(11) 0.0053(11) -0.0110(11) C59 0.0192(12) 0.0219(11) 0.0154(11) 0.0014(9) 0.0071(9) -0.0029(9) C60 0.036(2) 0.054(2) 0.0155(15) 0.0039(14) 0.0076(13) -0.0170(17) C61 0.0261(19) 0.043(2) 0.048(2) 0.0137(17) 0.0204(17) 0.0052(15) C62 0.037(2) 0.0304(19) 0.0337(19) -0.0063(15) 0.0224(16) -0.0155(16) C63 0.100(4) 0.067(3) 0.036(3) -0.026(2) 0.036(3) -0.054(3) C64 0.077(3) 0.074(3) 0.061(3) -0.017(2) 0.039(2) -0.042(3) C65 0.077(4) 0.083(4) 0.078(5) -0.029(4) 0.041(3) -0.026(3) C66 0.040(9) 0.020(7) 0.049(10) -0.002(7) 0.037(8) 0.002(7) C67 0.029(7) 0.044(7) 0.036(7) -0.002(6) 0.027(6) -0.011(6) C68 0.049(8) 0.068(9) 0.039(7) 0.022(7) 0.026(6) 0.012(7) C69 0.092(6) 0.068(6) 0.042(6) -0.033(5) 0.034(5) -0.040(6) C70 0.088(5) 0.086(5) 0.060(5) -0.032(4) 0.035(5) -0.032(5) C71 0.071(6) 0.091(6) 0.073(7) -0.035(6) 0.044(6) -0.034(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' 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 C2 Si1 C15 118.90(9) . C2 Si1 Si2 72.86(7) . C15 Si1 Si2 138.51(7) . C39 Si2 C1 110.73(9) . C39 Si2 C45 77.67(9) . C1 Si2 C45 125.91(9) . C39 Si2 C40 36.84(8) . C1 Si2 C40 124.31(8) . C45 Si2 C40 40.95(7) . C39 Si2 Si1 118.79(7) . C1 Si2 Si1 75.44(6) . C45 Si2 Si1 148.92(6) . C40 Si2 Si1 149.80(6) . C2 C1 C3 127.55(19) . C2 C1 Si2 103.22(14) . C3 C1 Si2 127.62(15) . C1 C2 C9 128.40(18) . C1 C2 Si1 106.19(15) . C9 C2 Si1 124.68(15) . C4 C3 C8 118.7(2) . C4 C3 C1 119.8(2) . C8 C3 C1 121.39(19) . C5 C4 C3 120.9(2) . C6 C5 C4 119.8(2) . C5 C6 C7 120.7(2) . C6 C7 C8 119.9(2) . C3 C8 C7 120.1(2) . C14 C9 C10 116.9(2) . C14 C9 C2 117.89(19) . C10 C9 C2 125.11(19) . C11 C10 C9 121.0(2) . C12 C11 C10 120.9(2) . C13 C12 C11 119.2(2) . C12 C13 C14 120.2(2) . C13 C14 C9 121.7(2) . C16 C15 C20 117.49(17) . C16 C15 Si1 123.17(15) . C20 C15 Si1 119.02(15) . C17 C16 C15 119.66(18) . C17 C16 C21 115.17(18) . C15 C16 C21 125.13(18) . C18 C17 C16 123.59(19) . C19 C18 C17 116.44(18) . C19 C18 C35 123.93(18) . C17 C18 C35 119.63(19) . C18 C19 C20 123.10(18) . C19 C20 C15 119.65(18) . C19 C20 C28 115.56(17) . C15 C20 C28 124.78(17) . C16 C21 Si4 108.19(14) . C16 C21 Si3 114.56(14) . Si4 C21 Si3 115.24(11) . C24 Si3 C22 108.59(12) . C24 Si3 C23 107.86(11) . C22 Si3 C23 106.47(12) . C24 Si3 C21 108.38(11) . C22 Si3 C21 112.19(10) . C23 Si3 C21 113.17(10) . C27 Si4 C26 109.13(11) . C27 Si4 C25 106.03(11) . C26 Si4 C25 108.65(11) . C27 Si4 C21 107.98(10) . C26 Si4 C21 110.56(11) . C25 Si4 C21 114.30(10) . C20 C28 Si5 111.74(14) . C20 C28 Si6 111.34(13) . Si5 C28 Si6 117.01(10) . C29 Si5 C31 110.47(11) . C29 Si5 C30 104.66(11) . C31 Si5 C30 108.13(12) . C29 Si5 C28 109.57(10) . C31 Si5 C28 109.43(10) . C30 Si5 C28 114.48(10) . C33 Si6 C34 110.67(11) . C33 Si6 C32 107.22(11) . C34 Si6 C32 106.18(11) . C33 Si6 C28 108.38(10) . C34 Si6 C28 109.29(10) . C32 Si6 C28 115.08(10) . C36 C35 C18 112.35(18) . C36 C35 C37 108.69(18) . C18 C35 C37 108.51(17) . C36 C35 C38 108.26(18) . C18 C35 C38 109.67(17) . C37 C35 C38 109.32(19) . C44 C39 C40 120.86(18) . C44 C39 Si2 148.12(16) . C40 C39 Si2 90.42(13) . C41 C40 C39 121.04(18) . C41 C40 C45 130.60(18) . C39 C40 C45 108.29(17) . C41 C40 Si2 171.06(15) . C39 C40 Si2 52.74(10) . C45 C40 Si2 55.77(10) . C40 C41 C42 119.19(19) . C41 C42 C43 119.02(19) . C41 C42 C59 119.87(18) . C43 C42 C59 121.07(18) . C42 C43 C44 122.99(19) . C39 C44 C43 116.87(18) . C39 C44 C52 122.41(18) . C43 C44 C52 120.63(18) . C40 C45 Si8 109.22(13) . C40 C45 Si7 112.10(13) . Si8 C45 Si7 112.87(10) . C40 C45 Si2 83.28(11) . Si8 C45 Si2 113.75(10) . Si7 C45 Si2 121.45(11) . C48 Si7 C46 108.23(11) . C48 Si7 C47 103.76(11) . C46 Si7 C47 109.51(10) . C48 Si7 C45 112.04(10) . C46 Si7 C45 111.71(9) . C47 Si7 C45 111.25(10) . C51 Si8 C50 106.59(11) . C51 Si8 C49 107.56(12) . C50 Si8 C49 108.04(10) . C51 Si8 C45 109.53(10) . C50 Si8 C45 111.92(9) . C49 Si8 C45 112.92(10) . C44 C52 Si10 107.74(14) . C44 C52 Si9 116.94(14) . Si10 C52 Si9 116.30(11) . C54 Si9 C55 107.25(14) . C54 Si9 C53 108.53(15) . C55 Si9 C53 106.12(12) . C54 Si9 C52 107.98(11) . C55 Si9 C52 113.00(10) . C53 Si9 C52 113.71(11) . C56 Si10 C58 110.09(11) . C56 Si10 C57 109.06(11) . C58 Si10 C57 105.28(12) . C56 Si10 C52 109.73(11) . C58 Si10 C52 113.82(10) . C57 Si10 C52 108.69(10) . C66 C59 C67 108.9(8) . C60 C59 C61 109.6(2) . C60 C59 C62 109.2(2) . C61 C59 C62 107.0(2) . C66 C59 C42 110.0(5) . C60 C59 C42 108.25(19) . C67 C59 C42 113.5(5) . C61 C59 C42 109.76(19) . C62 C59 C42 112.92(19) . C66 C59 C68 111.2(10) . C67 C59 C68 108.5(9) . C42 C59 C68 104.8(6) . C63 C63 C64 110.1(6) 3_565 C65 C64 C63 110.4(5) . C69 C69 C70 121(2) 3_565 C71 C70 C69 123.0(19) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Si1 C2 1.908(2) . Si1 C15 1.909(2) . Si1 Si2 2.3748(8) . Si2 C39 1.866(2) . Si2 C1 1.890(2) . Si2 C45 1.952(2) . Si2 C40 2.344(2) . C1 C2 1.364(3) . C1 C3 1.489(3) . C2 C9 1.481(3) . C3 C4 1.388(3) . C3 C8 1.393(3) . C4 C5 1.388(3) . C5 C6 1.372(4) . C6 C7 1.373(4) . C7 C8 1.400(3) . C9 C14 1.400(3) . C9 C10 1.402(3) . C10 C11 1.383(3) . C11 C12 1.382(4) . C12 C13 1.377(4) . C13 C14 1.388(3) . C15 C16 1.425(3) . C15 C20 1.425(3) . C16 C17 1.393(3) . C16 C21 1.519(3) . C17 C18 1.390(3) . C18 C19 1.386(3) . C18 C35 1.533(3) . C19 C20 1.405(3) . C20 C28 1.520(3) . C21 Si4 1.891(2) . C21 Si3 1.906(2) . Si3 C24 1.868(2) . Si3 C22 1.871(2) . Si3 C23 1.876(2) . Si4 C27 1.865(2) . Si4 C26 1.872(2) . Si4 C25 1.874(2) . C28 Si5 1.907(2) . C28 Si6 1.911(2) . Si5 C29 1.863(2) . Si5 C31 1.865(2) . Si5 C30 1.869(2) . Si6 C33 1.869(2) . Si6 C34 1.872(2) . Si6 C32 1.877(2) . C35 C36 1.531(3) . C35 C37 1.536(3) . C35 C38 1.537(3) . C39 C44 1.398(3) . C39 C40 1.406(3) . C40 C41 1.390(3) . C40 C45 1.547(3) . C41 C42 1.397(3) . C42 C43 1.398(3) . C42 C59 1.539(3) . C43 C44 1.402(3) . C44 C52 1.518(3) . C45 Si8 1.899(2) . C45 Si7 1.899(2) . Si7 C48 1.863(2) . Si7 C46 1.871(2) . Si7 C47 1.877(2) . Si8 C51 1.861(2) . Si8 C50 1.874(2) . Si8 C49 1.874(2) . C52 Si10 1.902(2) . C52 Si9 1.904(2) . Si9 C54 1.859(3) . Si9 C55 1.871(3) . Si9 C53 1.877(3) . Si10 C56 1.870(2) . Si10 C58 1.870(2) . Si10 C57 1.871(2) . C59 C66 1.517(16) . C59 C60 1.525(4) . C59 C67 1.528(14) . C59 C61 1.532(4) . C59 C62 1.532(4) . C59 C68 1.570(16) . C63 C63 1.483(12) 3_565 C63 C64 1.530(6) . C64 C65 1.477(8) . C69 C69 1.50(4) 3_565 C69 C70 1.551(10) . C70 C71 1.498(11) . 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 C39 Si2 C1 C2 -104.06(14) . C45 Si2 C1 C2 166.38(13) . C40 Si2 C1 C2 -143.02(13) . Si1 Si2 C1 C2 11.64(12) . C39 Si2 C1 C3 62.2(2) . C45 Si2 C1 C3 -27.3(2) . C40 Si2 C1 C3 23.3(2) . Si1 Si2 C1 C3 177.92(19) . C3 C1 C2 C9 -10.5(3) . Si2 C1 C2 C9 155.79(18) . C3 C1 C2 Si1 179.05(17) . Si2 C1 C2 Si1 -14.66(15) . C2 C1 C3 C4 100.7(3) . Si2 C1 C3 C4 -62.4(3) . C2 C1 C3 C8 -82.2(3) . Si2 C1 C3 C8 114.8(2) . C8 C3 C4 C5 1.8(3) . C1 C3 C4 C5 179.1(2) . C3 C4 C5 C6 -1.9(4) . C4 C5 C6 C7 0.5(4) . C5 C6 C7 C8 1.0(4) . C4 C3 C8 C7 -0.4(3) . C1 C3 C8 C7 -177.6(2) . C6 C7 C8 C3 -1.0(4) . C1 C2 C9 C14 -170.0(2) . Si1 C2 C9 C14 -1.2(3) . C1 C2 C9 C10 6.5(4) . Si1 C2 C9 C10 175.29(17) . C14 C9 C10 C11 0.1(3) . C2 C9 C10 C11 -176.4(2) . C9 C10 C11 C12 0.3(4) . C10 C11 C12 C13 -0.2(4) . C11 C12 C13 C14 -0.3(4) . C12 C13 C14 C9 0.7(4) . C10 C9 C14 C13 -0.6(4) . C2 C9 C14 C13 176.2(2) . C20 C15 C16 C17 2.6(3) . Si1 C15 C16 C17 -170.86(15) . C20 C15 C16 C21 -174.87(18) . Si1 C15 C16 C21 11.7(3) . C15 C16 C17 C18 -0.4(3) . C21 C16 C17 C18 177.32(19) . C16 C17 C18 C19 -1.4(3) . C16 C17 C18 C35 177.48(19) . C17 C18 C19 C20 1.0(3) . C35 C18 C19 C20 -177.84(19) . C18 C19 C20 C15 1.2(3) . C18 C19 C20 C28 -177.84(18) . C16 C15 C20 C19 -3.0(3) . Si1 C15 C20 C19 170.77(15) . C16 C15 C20 C28 175.95(18) . Si1 C15 C20 C28 -10.3(3) . C17 C16 C21 Si4 -80.20(19) . C15 C16 C21 Si4 97.4(2) . C17 C16 C21 Si3 49.9(2) . C15 C16 C21 Si3 -132.54(18) . C16 C21 Si4 C27 -58.72(16) . Si3 C21 Si4 C27 171.58(11) . C16 C21 Si4 C26 -178.04(14) . Si3 C21 Si4 C26 52.26(14) . C16 C21 Si4 C25 58.99(17) . Si3 C21 Si4 C25 -70.71(14) . C19 C20 C28 Si5 -70.2(2) . C15 C20 C28 Si5 110.85(19) . C19 C20 C28 Si6 62.7(2) . C15 C20 C28 Si6 -116.25(18) . C19 C18 C35 C36 -4.8(3) . C17 C18 C35 C36 176.37(19) . C19 C18 C35 C37 115.4(2) . C17 C18 C35 C37 -63.4(2) . C19 C18 C35 C38 -125.2(2) . C17 C18 C35 C38 55.9(3) . C1 Si2 C39 C44 49.5(3) . C45 Si2 C39 C44 173.5(3) . C40 Si2 C39 C44 169.4(4) . Si1 Si2 C39 C44 -34.9(3) . C1 Si2 C39 C40 -119.99(13) . C45 Si2 C39 C40 4.02(12) . Si1 Si2 C39 C40 155.68(10) . C44 C39 C40 C41 -1.3(3) . Si2 C39 C40 C41 172.23(17) . C44 C39 C40 C45 -178.75(18) . Si2 C39 C40 C45 -5.22(16) . C44 C39 C40 Si2 -173.5(2) . C39 C40 C41 C42 0.1(3) . C45 C40 C41 C42 176.92(19) . C40 C41 C42 C43 0.9(3) . C40 C41 C42 C59 -176.84(18) . C41 C42 C43 C44 -0.8(3) . C59 C42 C43 C44 176.91(19) . C40 C39 C44 C43 1.4(3) . Si2 C39 C44 C43 -166.3(2) . C40 C39 C44 C52 -175.33(19) . Si2 C39 C44 C52 17.0(4) . C42 C43 C44 C39 -0.3(3) . C42 C43 C44 C52 176.44(19) . C41 C40 C45 Si8 75.1(2) . C39 C40 C45 Si8 -107.83(16) . Si2 C40 C45 Si8 -112.85(12) . C41 C40 C45 Si7 -50.8(3) . C39 C40 C45 Si7 126.30(15) . Si2 C40 C45 Si7 121.28(13) . C41 C40 C45 Si2 -172.1(2) . C39 C40 C45 Si2 5.02(15) . C40 C45 Si7 C48 -29.93(17) . Si8 C45 Si7 C48 -153.78(11) . Si2 C45 Si7 C48 65.83(15) . C40 C45 Si7 C46 -151.56(14) . Si8 C45 Si7 C46 84.59(13) . Si2 C45 Si7 C46 -55.81(14) . C40 C45 Si7 C47 85.72(16) . Si8 C45 Si7 C47 -38.14(14) . Si2 C45 Si7 C47 -178.53(11) . C40 C45 Si8 C51 69.88(16) . Si7 C45 Si8 C51 -164.69(11) . Si2 C45 Si8 C51 -21.15(15) . C40 C45 Si8 C50 -48.10(16) . Si7 C45 Si8 C50 77.32(13) . Si2 C45 Si8 C50 -139.13(11) . C40 C45 Si8 C49 -170.28(14) . Si7 C45 Si8 C49 -44.85(14) . Si2 C45 Si8 C49 98.69(13) . C39 C44 C52 Si10 98.6(2) . C43 C44 C52 Si10 -78.0(2) . C39 C44 C52 Si9 -128.26(18) . C43 C44 C52 Si9 55.2(2) . C41 C42 C59 C66 -127.6(7) . C43 C42 C59 C66 54.7(7) . C41 C42 C59 C60 66.7(3) . C43 C42 C59 C60 -111.1(3) . C41 C42 C59 C67 -5.3(8) . C43 C42 C59 C67 177.0(7) . C41 C42 C59 C61 -53.0(3) . C43 C42 C59 C61 129.3(3) . C41 C42 C59 C62 -172.3(2) . C43 C42 C59 C62 10.0(3) . C41 C42 C59 C68 112.9(9) . C43 C42 C59 C68 -64.9(9) . C63 C63 C64 C65 -172.6(5) 3_565 C69 C69 C70 C71 163(2) 3_565