#------------------------------------------------------------------------------ #$Date: 2019-03-15 01:20:12 +0200 (Fri, 15 Mar 2019) $ #$Revision: 214124 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550745.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_1550745 loop_ _publ_author_name 'Heider, Yannic' 'Poitiers, Nadine Elisabeth' 'Willmes, Philipp' 'Leszczynska, Kinga' 'Huch, Volker' 'Scheschkewitz, David' _publ_section_title ; Site-Selective Functionalization of Si6R6 Siliconoids ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C8SC05591B _journal_year 2019 _chemical_formula_moiety 'C158 H252 B2 Li2 O2 Si12, 2(C6 H6)' _chemical_formula_sum 'C170 H264 B2 Li2 O2 Si12' _chemical_formula_weight 2712.38 _chemical_properties_physical Air-sensitive,Moisture-sensitive _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2018-11-06 deposited with the CCDC. 2019-03-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.856(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.8496(8) _cell_length_b 24.9370(10) _cell_length_c 20.3519(9) _cell_measurement_reflns_used 7163 _cell_measurement_temperature 192(2) _cell_measurement_theta_max 29.40 _cell_measurement_theta_min 2.33 _cell_volume 8925.2(7) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 192(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0341 _diffrn_reflns_av_unetI/netI 0.0388 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 96855 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.617 _diffrn_reflns_theta_min 1.158 _exptl_absorpt_coefficient_mu 0.133 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.6970 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.009 _exptl_crystal_description block _exptl_crystal_F_000 2968 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: benzene' _exptl_crystal_size_max 0.778 _exptl_crystal_size_mid 0.754 _exptl_crystal_size_min 0.306 _refine_diff_density_max 1.192 _refine_diff_density_min -0.383 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.403 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 950 _refine_ls_number_reflns 25096 _refine_ls_number_restraints 192 _refine_ls_restrained_S_all 1.421 _refine_ls_R_factor_all 0.0991 _refine_ls_R_factor_gt 0.0643 _refine_ls_shift/su_max 0.021 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+5.8666P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1752 _refine_ls_wR_factor_ref 0.1926 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17999 _reflns_number_total 25096 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc05591b2.cif _cod_data_source_block sh3732 _cod_database_code 1550745 _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 0.904 _shelx_estimated_absorpt_t_max 0.961 _shelxl_version_number 2014/6 _shelx_res_file ; TITL sh3732 in P2(1)/c CELL 0.71073 17.8496 24.9370 20.3519 90.000 99.856 90.000 ZERR 2.000 0.0008 0.0010 0.0009 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H O Si B Li UNIT 340 528 4 24 4 4 L.S. 10 ACTA BOND $H FMAP 2 PLAN -5 SIZE 0.306 0.754 0.778 TEMP -80.500 WGHT 0.056000 5.866600 FVAR 0.28038 0.58357 0.78141 MOLE 1 SI1 4 0.110558 0.509559 0.256328 11.00000 0.02360 0.02060 = 0.02050 -0.00057 0.00522 -0.00033 SI2 4 0.141964 0.548030 0.156461 11.00000 0.02678 0.02056 = 0.01852 -0.00056 0.00441 -0.00157 SI3 4 0.230004 0.483562 0.205832 11.00000 0.02476 0.02188 = 0.02229 -0.00103 0.00723 -0.00097 SI4 4 0.142138 0.421521 0.236461 11.00000 0.02526 0.01893 = 0.02014 -0.00106 0.00421 -0.00188 SI5 4 0.221996 0.410139 0.341868 11.00000 0.02377 0.02033 = 0.02056 0.00080 0.00445 0.00105 SI6 4 0.234558 0.502699 0.318447 11.00000 0.02315 0.01975 = 0.02042 -0.00104 0.00333 -0.00129 B 5 0.069149 0.532830 0.070792 11.00000 0.03355 0.03262 = 0.02350 -0.00252 0.00196 -0.00370 H1 2 0.019055 0.559489 0.069958 11.00000 0.05392 H2 2 0.045529 0.488651 0.073161 11.00000 0.04339 H3 2 0.102267 0.540010 0.023503 11.00000 0.05925 C1 1 0.089822 0.372062 0.173475 11.00000 0.03147 0.01828 = 0.02004 -0.00019 0.00365 -0.00126 C2 1 0.009896 0.367489 0.162806 11.00000 0.03142 0.02150 = 0.02334 -0.00039 0.00312 -0.00255 C3 1 -0.026543 0.334117 0.111972 11.00000 0.03333 0.02856 = 0.02993 -0.00247 -0.00145 -0.00344 AFIX 43 H4 2 -0.080454 0.331812 0.104768 11.00000 -1.20000 AFIX 0 C4 1 0.012847 0.304363 0.071813 11.00000 0.04698 0.02222 = 0.02426 -0.00195 -0.00116 -0.00173 C5 1 0.091212 0.308083 0.083835 11.00000 0.04474 0.02708 = 0.02696 -0.00583 0.00598 0.00367 AFIX 43 H5 2 0.119233 0.287593 0.057021 11.00000 -1.20000 AFIX 0 C6 1 0.130892 0.340615 0.133624 11.00000 0.03437 0.02380 = 0.02532 -0.00090 0.00583 0.00200 C7 1 -0.039625 0.398012 0.204057 11.00000 0.02647 0.03170 = 0.02722 -0.00417 0.00506 -0.00313 AFIX 13 H7 2 -0.006031 0.410078 0.245884 11.00000 -1.20000 AFIX 0 C8 1 -0.073984 0.448009 0.167748 11.00000 0.04045 0.03706 = 0.04423 -0.00472 0.00370 0.00872 AFIX 137 H8A 2 -0.033123 0.471638 0.158592 11.00000 -1.50000 H8B 2 -0.104998 0.466943 0.195684 11.00000 -1.50000 H8C 2 -0.105931 0.437604 0.125614 11.00000 -1.50000 AFIX 0 C9 1 -0.102322 0.362979 0.224516 11.00000 0.04253 0.05291 = 0.04865 -0.00723 0.01730 -0.01593 AFIX 137 H9A 2 -0.139672 0.353946 0.184931 11.00000 -1.50000 H9B 2 -0.127506 0.382622 0.256314 11.00000 -1.50000 H9C 2 -0.079879 0.329966 0.245388 11.00000 -1.50000 AFIX 0 C10 1 -0.025750 0.269162 0.014945 11.00000 0.05361 0.02663 = 0.02680 -0.00495 -0.00392 -0.00001 AFIX 13 H10 2 0.007296 0.237041 0.012844 11.00000 -1.20000 AFIX 0 C11 1 -0.031690 0.298532 -0.051020 11.00000 0.06673 0.04582 = 0.02752 -0.00260 0.00250 -0.00869 AFIX 137 H11A 2 -0.053114 0.274449 -0.087481 11.00000 -1.50000 H11B 2 0.019009 0.310256 -0.057306 11.00000 -1.50000 H11C 2 -0.064802 0.329866 -0.050888 11.00000 -1.50000 AFIX 0 C12 1 -0.103995 0.249122 0.023095 11.00000 0.08266 0.05320 = 0.03389 -0.00693 0.00191 -0.03522 AFIX 137 H12A 2 -0.138882 0.279604 0.021720 11.00000 -1.50000 H12B 2 -0.100541 0.230623 0.065993 11.00000 -1.50000 H12C 2 -0.123046 0.224209 -0.013170 11.00000 -1.50000 AFIX 0 C13 1 0.216809 0.341457 0.141799 11.00000 0.03474 0.03742 = 0.03433 -0.01005 0.01006 0.00085 AFIX 13 H13 2 0.236641 0.360370 0.184571 11.00000 -1.20000 AFIX 0 C14 1 0.241423 0.373705 0.085188 11.00000 0.05894 0.06219 = 0.04614 -0.00992 0.02522 -0.01335 AFIX 137 H14A 2 0.223225 0.355835 0.042556 11.00000 -1.50000 H14B 2 0.297031 0.376072 0.092377 11.00000 -1.50000 H14C 2 0.219781 0.409865 0.084366 11.00000 -1.50000 AFIX 0 C15 1 0.252183 0.285499 0.145769 11.00000 0.04175 0.05014 = 0.06178 -0.01342 0.00726 0.01313 AFIX 137 H15A 2 0.234084 0.264859 0.180927 11.00000 -1.50000 H15B 2 0.307694 0.288576 0.156020 11.00000 -1.50000 H15C 2 0.237460 0.267174 0.102906 11.00000 -1.50000 AFIX 0 C16 1 0.273563 0.562468 0.371690 11.00000 0.02527 0.02226 = 0.02216 -0.00261 0.00360 -0.00032 C17 1 0.233628 0.581708 0.421601 11.00000 0.02708 0.02691 = 0.02438 -0.00175 0.00645 -0.00047 C18 1 0.254717 0.630319 0.452890 11.00000 0.03404 0.03173 = 0.02894 -0.00800 0.01124 -0.00190 AFIX 43 H18 2 0.227262 0.642980 0.485855 11.00000 -1.20000 AFIX 0 C19 1 0.314221 0.660961 0.437810 11.00000 0.03448 0.03084 = 0.03453 -0.00871 0.00571 -0.00503 C20 1 0.355243 0.640337 0.391571 11.00000 0.03213 0.03288 = 0.03712 -0.00916 0.01088 -0.00924 AFIX 43 H20 2 0.397545 0.660031 0.381784 11.00000 -1.20000 AFIX 0 C21 1 0.336756 0.591921 0.359019 11.00000 0.02515 0.03016 = 0.02569 -0.00578 0.00489 -0.00299 C22 1 0.168399 0.551268 0.443819 11.00000 0.03245 0.02715 = 0.03112 -0.00355 0.01255 -0.00250 AFIX 13 H22 2 0.163631 0.515874 0.420376 11.00000 -1.20000 AFIX 0 C23 1 0.183525 0.540295 0.519235 11.00000 0.04864 0.04405 = 0.03288 0.00221 0.01588 -0.00055 AFIX 137 H23A 2 0.233808 0.523876 0.531892 11.00000 -1.50000 H23B 2 0.144587 0.515882 0.530473 11.00000 -1.50000 H23C 2 0.181825 0.574128 0.543433 11.00000 -1.50000 AFIX 0 C24 1 0.093116 0.580846 0.424599 11.00000 0.03119 0.03680 = 0.04184 -0.00285 0.01282 -0.00108 AFIX 137 H24A 2 0.097002 0.616428 0.445347 11.00000 -1.50000 H24B 2 0.052569 0.560435 0.440091 11.00000 -1.50000 H24C 2 0.081370 0.584694 0.376002 11.00000 -1.50000 AFIX 0 C25 1 0.334001 0.714687 0.471135 11.00000 0.04347 0.03723 = 0.04808 -0.02051 0.01604 -0.01032 AFIX 13 H25 2 0.296532 0.721823 0.501420 11.00000 -1.20000 AFIX 0 C26 1 0.326771 0.759689 0.419877 11.00000 0.09656 0.03192 = 0.07719 -0.01555 0.02470 -0.00857 AFIX 137 H26A 2 0.361343 0.752875 0.388237 11.00000 -1.50000 H26B 2 0.339976 0.793914 0.442593 11.00000 -1.50000 H26C 2 0.274338 0.761245 0.395808 11.00000 -1.50000 AFIX 0 C27 1 0.412970 0.713879 0.513643 11.00000 0.05273 0.07055 = 0.06950 -0.03998 0.00730 -0.01711 AFIX 137 H27A 2 0.415192 0.685928 0.547771 11.00000 -1.50000 H27B 2 0.423658 0.748825 0.535245 11.00000 -1.50000 H27C 2 0.450888 0.706364 0.485271 11.00000 -1.50000 AFIX 0 C28 1 0.389544 0.571537 0.313059 11.00000 0.02495 0.03754 = 0.03348 -0.01155 0.00858 -0.00738 AFIX 13 H28 2 0.368317 0.537013 0.292888 11.00000 -1.20000 AFIX 0 C29 1 0.394802 0.610265 0.256980 11.00000 0.05237 0.07924 = 0.03781 0.00702 0.01849 0.00963 AFIX 137 H29A 2 0.343715 0.617509 0.232247 11.00000 -1.50000 H29B 2 0.426170 0.594558 0.226852 11.00000 -1.50000 H29C 2 0.417933 0.643857 0.275452 11.00000 -1.50000 AFIX 0 C30 1 0.468110 0.560234 0.352655 11.00000 0.03767 0.06028 = 0.05350 -0.00373 0.00919 0.01212 AFIX 137 H30A 2 0.491256 0.593880 0.370931 11.00000 -1.50000 H30B 2 0.500012 0.544014 0.323330 11.00000 -1.50000 H30C 2 0.463737 0.535517 0.389243 11.00000 -1.50000 AFIX 0 C31 1 0.187395 0.617904 0.160119 11.00000 0.02795 0.02005 = 0.02026 0.00116 0.00371 -0.00110 C32 1 0.237964 0.629151 0.115524 11.00000 0.03166 0.02549 = 0.02291 -0.00126 0.00697 -0.00070 C33 1 0.273350 0.679387 0.116864 11.00000 0.03809 0.02857 = 0.02896 -0.00003 0.01266 -0.00693 AFIX 43 H33 2 0.307159 0.686248 0.086517 11.00000 -1.20000 AFIX 0 C34 1 0.260757 0.719311 0.160825 11.00000 0.04105 0.02382 = 0.03079 -0.00021 0.00888 -0.00594 C35 1 0.210665 0.708215 0.204277 11.00000 0.04132 0.02230 = 0.02854 -0.00423 0.00927 -0.00248 AFIX 43 H35 2 0.201296 0.735183 0.234831 11.00000 -1.20000 AFIX 0 C36 1 0.173667 0.659152 0.204814 11.00000 0.03118 0.02338 = 0.02118 0.00102 0.00563 0.00127 C37 1 0.256201 0.588817 0.064198 11.00000 0.04053 0.02864 = 0.03000 -0.00468 0.01597 -0.00522 AFIX 13 H37 2 0.226044 0.555656 0.068851 11.00000 -1.20000 AFIX 0 C38 1 0.230571 0.610263 -0.006428 11.00000 0.09350 0.03935 = 0.02906 -0.00512 0.01846 -0.01253 AFIX 137 H38A 2 0.175104 0.614038 -0.015091 11.00000 -1.50000 H38B 2 0.246083 0.585200 -0.038681 11.00000 -1.50000 H38C 2 0.254091 0.645302 -0.010795 11.00000 -1.50000 AFIX 0 C39 1 0.339800 0.572995 0.076268 11.00000 0.04693 0.06491 = 0.07452 -0.03311 0.02283 0.00170 AFIX 137 H39A 2 0.371129 0.604933 0.073594 11.00000 -1.50000 H39B 2 0.348877 0.547020 0.042358 11.00000 -1.50000 H39C 2 0.353213 0.556847 0.120624 11.00000 -1.50000 AFIX 0 C40 1 0.301120 0.772940 0.162318 11.00000 0.05448 0.02909 = 0.04087 -0.00526 0.01937 -0.01313 AFIX 13 H40 2 0.334873 0.771718 0.127871 11.00000 -1.20000 AFIX 0 C41 1 0.246084 0.818685 0.144500 11.00000 0.07953 0.03169 = 0.06884 0.01008 0.00075 -0.01088 AFIX 137 H41A 2 0.212682 0.810830 0.102163 11.00000 -1.50000 H41B 2 0.274437 0.851765 0.140065 11.00000 -1.50000 H41C 2 0.215381 0.823177 0.179697 11.00000 -1.50000 AFIX 0 C42 1 0.351679 0.783192 0.229726 11.00000 0.06845 0.05214 = 0.08188 0.00194 -0.01244 -0.02638 AFIX 137 H42A 2 0.383459 0.814802 0.226467 11.00000 -1.50000 H42B 2 0.384243 0.751919 0.242270 11.00000 -1.50000 H42C 2 0.319741 0.789426 0.263644 11.00000 -1.50000 AFIX 0 C43 1 0.117718 0.650932 0.252656 11.00000 0.03743 0.02264 = 0.02346 -0.00017 0.01069 0.00132 AFIX 13 H43 2 0.129373 0.615130 0.274118 11.00000 -1.20000 AFIX 0 C44 1 0.036592 0.648143 0.214819 11.00000 0.03702 0.05691 = 0.03933 0.00249 0.01435 0.00745 AFIX 137 H44A 2 0.021139 0.683559 0.196458 11.00000 -1.50000 H44B 2 0.002513 0.636933 0.245239 11.00000 -1.50000 H44C 2 0.033849 0.622142 0.178379 11.00000 -1.50000 AFIX 0 C45 1 0.122979 0.691863 0.308792 11.00000 0.07409 0.03334 = 0.03569 -0.00903 0.02654 -0.00732 AFIX 137 H45A 2 0.109587 0.727444 0.289927 11.00000 -1.50000 H45B 2 0.175008 0.692569 0.333828 11.00000 -1.50000 H45C 2 0.087728 0.681917 0.338747 11.00000 -1.50000 AFIX 0 C46 1 0.289620 0.351883 0.330707 11.00000 0.03112 0.02650 = 0.02676 -0.00136 0.00436 0.00493 C47 1 0.363889 0.356434 0.314782 11.00000 0.03202 0.03436 = 0.03802 -0.00310 0.00600 0.00653 C48 1 0.403266 0.310113 0.302490 11.00000 0.03498 0.04479 = 0.06451 -0.01329 0.01234 0.01057 AFIX 43 H48 2 0.452314 0.313860 0.290840 11.00000 -1.20000 AFIX 0 C49 1 0.374265 0.259238 0.306480 11.00000 0.04930 0.03829 = 0.07089 -0.01641 0.00208 0.01815 C50 1 0.303007 0.254806 0.324080 11.00000 0.05018 0.02621 = 0.06139 -0.00534 0.00510 0.00598 AFIX 43 H50 2 0.282567 0.220090 0.328600 11.00000 -1.20000 AFIX 0 C51 1 0.260330 0.299425 0.335368 11.00000 0.03964 0.02446 = 0.03546 0.00000 0.00420 0.00325 C52 1 0.404266 0.409282 0.309255 11.00000 0.02946 0.03760 = 0.05186 -0.00040 0.01417 0.00540 AFIX 13 H52 2 0.371369 0.438587 0.322118 11.00000 -1.20000 AFIX 0 C53 1 0.416437 0.419877 0.237744 11.00000 0.04695 0.06389 = 0.06203 0.00831 0.02548 0.00898 AFIX 137 H53A 2 0.452753 0.393769 0.225571 11.00000 -1.50000 H53B 2 0.436483 0.456206 0.234654 11.00000 -1.50000 H53C 2 0.367867 0.416438 0.207225 11.00000 -1.50000 AFIX 0 C54 1 0.481280 0.411737 0.356687 11.00000 0.03346 0.05105 = 0.07253 -0.00377 0.00568 0.00173 AFIX 137 H54A 2 0.514881 0.383675 0.344604 11.00000 -1.50000 H54B 2 0.473330 0.406173 0.402664 11.00000 -1.50000 H54C 2 0.504642 0.446927 0.352981 11.00000 -1.50000 AFIX 0 SADI .01 C55 C56a C55 C57a C55 C56b C55 C57b SIMU .005 C56a C56b C57a C57b ISOR .01 C55 C56a C56b C57a C57b C55 1 0.418148 0.209301 0.291607 11.00000 0.07012 0.05602 = 0.11425 -0.02991 0.00023 0.03304 PART 1 AFIX 13 H55A 2 0.463426 0.223636 0.274423 21.00000 -1.20000 AFIX 13 PART 2 H55B 2 0.389913 0.179649 0.309706 -21.00000 -1.20000 AFIX 0 PART 1 C56A 1 0.379953 0.176180 0.238489 21.00000 0.07988 0.07060 = 0.14160 -0.06422 0.00322 0.03009 AFIX 137 H56A 2 0.416288 0.150816 0.224784 21.00000 -1.50000 H56B 2 0.358626 0.198794 0.200484 21.00000 -1.50000 H56C 2 0.338888 0.156333 0.253960 21.00000 -1.50000 AFIX 0 C57A 1 0.449848 0.179831 0.351006 21.00000 0.09694 0.08876 = 0.15165 -0.03452 -0.01621 0.04658 AFIX 137 H57A 2 0.408618 0.166992 0.373135 21.00000 -1.50000 H57B 2 0.483515 0.203360 0.381383 21.00000 -1.50000 H57C 2 0.478913 0.149152 0.338791 21.00000 -1.50000 AFIX 0 PART 2 C56B 1 0.492749 0.205323 0.330899 -21.00000 0.03403 0.05284 = 0.09573 -0.02582 0.00238 0.01779 AFIX 137 H56D 2 0.514811 0.170350 0.323304 -21.00000 -1.50000 H56E 2 0.489327 0.209031 0.378232 -21.00000 -1.50000 H56F 2 0.525072 0.233871 0.318003 -21.00000 -1.50000 AFIX 0 C57B 1 0.409190 0.196472 0.221732 -21.00000 0.09903 0.09532 = 0.11713 -0.05497 -0.00697 0.05238 AFIX 137 H57D 2 0.427942 0.226330 0.197757 -21.00000 -1.50000 H57E 2 0.355275 0.190344 0.204055 -21.00000 -1.50000 H57F 2 0.438255 0.164008 0.215815 -21.00000 -1.50000 AFIX 0 PART 0 C58 1 0.182322 0.288450 0.353027 11.00000 0.04325 0.02255 = 0.04115 0.00256 0.00897 -0.00131 AFIX 13 H58 2 0.156627 0.323877 0.355256 11.00000 -1.20000 AFIX 0 C59 1 0.132049 0.254864 0.299693 11.00000 0.05092 0.03302 = 0.05785 -0.00231 0.00741 -0.00846 AFIX 137 H59A 2 0.129268 0.272154 0.256100 11.00000 -1.50000 H59B 2 0.080838 0.252049 0.310676 11.00000 -1.50000 H59C 2 0.153911 0.218925 0.298217 11.00000 -1.50000 AFIX 0 C60 1 0.189563 0.262604 0.422136 11.00000 0.06633 0.04169 = 0.05155 0.01484 0.01109 0.00107 AFIX 137 H60A 2 0.214792 0.227726 0.421788 11.00000 -1.50000 H60B 2 0.138827 0.257615 0.433473 11.00000 -1.50000 H60C 2 0.219702 0.285941 0.455345 11.00000 -1.50000 AFIX 0 C61 1 0.195893 0.403045 0.429299 11.00000 0.03047 0.02270 = 0.02184 0.00309 0.00445 0.00284 C62 1 0.257179 0.405004 0.483999 11.00000 0.03246 0.03163 = 0.02490 0.00137 0.00234 0.00527 C63 1 0.243024 0.399336 0.548944 11.00000 0.04002 0.04440 = 0.02504 0.00322 -0.00013 0.00728 AFIX 43 H63 2 0.284856 0.400022 0.584747 11.00000 -1.20000 AFIX 0 C64 1 0.170964 0.392789 0.563352 11.00000 0.04754 0.04044 = 0.02318 0.00661 0.00856 0.00891 C65 1 0.110919 0.392105 0.510043 11.00000 0.03582 0.03871 = 0.02781 0.00656 0.00981 0.00319 AFIX 43 H65 2 0.060589 0.388386 0.518818 11.00000 -1.20000 AFIX 0 C66 1 0.121936 0.396691 0.444009 11.00000 0.03188 0.02601 = 0.02503 0.00427 0.00653 0.00215 C67 1 0.339777 0.412727 0.475667 11.00000 0.02923 0.04771 = 0.02789 -0.00152 0.00026 0.00574 AFIX 13 H67 2 0.340527 0.415779 0.426791 11.00000 -1.20000 AFIX 0 C68 1 0.374027 0.464316 0.508471 11.00000 0.03445 0.05843 = 0.04165 -0.00476 -0.00122 -0.00062 AFIX 137 H68A 2 0.343260 0.495029 0.489865 11.00000 -1.50000 H68B 2 0.426093 0.468529 0.499921 11.00000 -1.50000 H68C 2 0.374694 0.462476 0.556668 11.00000 -1.50000 AFIX 0 C69 1 0.387686 0.363807 0.501298 11.00000 0.04287 0.05936 = 0.05312 0.00065 0.00115 0.01788 AFIX 137 H69A 2 0.440493 0.369697 0.495647 11.00000 -1.50000 H69B 2 0.367550 0.331988 0.476007 11.00000 -1.50000 H69C 2 0.385713 0.358390 0.548664 11.00000 -1.50000 AFIX 0 C70 1 0.157946 0.387436 0.635125 11.00000 0.05491 0.06373 = 0.02321 0.00976 0.00873 0.01362 AFIX 13 H70 2 0.208393 0.380903 0.663912 11.00000 -1.20000 AFIX 0 C71 1 0.125589 0.439297 0.658547 11.00000 0.09361 0.06288 = 0.03415 -0.00577 0.01476 0.01021 AFIX 137 H71A 2 0.161572 0.468663 0.656386 11.00000 -1.50000 H71B 2 0.117235 0.434974 0.704605 11.00000 -1.50000 H71C 2 0.077175 0.447567 0.629694 11.00000 -1.50000 AFIX 0 C72 1 0.106206 0.340560 0.644529 11.00000 0.10168 0.06054 = 0.04513 0.02071 0.03733 0.01788 AFIX 137 H72A 2 0.054811 0.347711 0.620395 11.00000 -1.50000 H72B 2 0.104625 0.336038 0.692105 11.00000 -1.50000 H72C 2 0.125869 0.307748 0.627143 11.00000 -1.50000 AFIX 0 C73 1 0.051086 0.394081 0.390320 11.00000 0.02791 0.03170 = 0.02547 0.00517 0.00673 -0.00083 AFIX 13 H73 2 0.068160 0.390162 0.346262 11.00000 -1.20000 AFIX 0 C74 1 0.005347 0.445786 0.388403 11.00000 0.03210 0.04155 = 0.03631 0.00611 0.00767 0.00602 AFIX 137 H74A 2 -0.008609 0.452190 0.432261 11.00000 -1.50000 H74B 2 -0.040860 0.442629 0.354829 11.00000 -1.50000 H74C 2 0.036078 0.475809 0.376885 11.00000 -1.50000 AFIX 0 C75 1 0.000562 0.345844 0.399134 11.00000 0.04015 0.04419 = 0.04743 0.01119 0.00445 -0.01045 AFIX 137 H75A 2 0.030848 0.312901 0.401562 11.00000 -1.50000 H75B 2 -0.041216 0.343729 0.361102 11.00000 -1.50000 H75C 2 -0.020260 0.350050 0.440374 11.00000 -1.50000 AFIX 0 LI 6 0.064876 0.475782 -0.024832 11.00000 0.03836 0.07463 = 0.05112 -0.02682 0.00569 -0.00044 O 3 0.144199 0.446665 -0.063835 11.00000 0.03846 0.05147 = 0.05695 -0.01681 0.00802 0.00185 C76 1 0.221646 0.463376 -0.055280 11.00000 0.04889 0.05347 = 0.06272 -0.00192 0.00828 -0.00986 PART 1 AFIX 23 H76A 2 0.243290 0.466763 -0.007318 31.00000 -1.20000 H76B 2 0.225984 0.498416 -0.077186 31.00000 -1.20000 PART 2 AFIX 23 H76C 2 0.253098 0.445144 -0.016963 -31.00000 -1.20000 H76D 2 0.226616 0.502699 -0.049412 -31.00000 -1.20000 AFIX 0 PART 1 C77A 1 0.262910 0.419933 -0.087700 31.00000 0.05347 0.07087 = 0.07960 0.01881 0.02973 0.01331 AFIX 23 H77A 2 0.309427 0.433997 -0.102014 31.00000 -1.20000 H77B 2 0.276405 0.389055 -0.057411 31.00000 -1.20000 AFIX 0 PART 2 C77B 1 0.242432 0.445249 -0.121606 -31.00000 0.07926 0.06217 = 0.06903 0.00510 0.03467 -0.00453 AFIX 23 H77C 2 0.233835 0.475280 -0.153833 -31.00000 -1.20000 H77D 2 0.297149 0.435986 -0.114780 -31.00000 -1.20000 AFIX 0 PART 0 C78 1 0.204071 0.405329 -0.145689 11.00000 0.09302 0.08003 = 0.09558 -0.03409 0.03556 0.00692 PART 1 AFIX 23 H78A 2 0.212367 0.368555 -0.161314 31.00000 -1.20000 H78B 2 0.204298 0.430724 -0.183044 31.00000 -1.20000 PART 2 AFIX 23 H78C 2 0.231071 0.371521 -0.131344 -31.00000 -1.20000 H78D 2 0.194432 0.406820 -0.195027 -31.00000 -1.20000 PART 0 AFIX 0 C79 1 0.130870 0.408881 -0.119024 11.00000 0.06143 0.07028 = 0.09901 -0.04416 0.01762 -0.01023 AFIX 23 H79A 2 0.089326 0.421737 -0.154060 11.00000 -1.20000 H79B 2 0.116664 0.373300 -0.103412 11.00000 -1.20000 AFIX 66 MOLE 2 RESI 1 BENZ PART 2 ISOR .01 C80 > C85 SIMU .005 C80 > C85 C80 1 0.436379 0.146371 0.493057 -21.00000 0.07979 0.09480 = 0.10819 0.01968 0.01494 -0.00453 AFIX 43 H80 2 0.424182 0.128234 0.451554 -21.00000 -1.20000 AFIX 65 C81 1 0.405192 0.196489 0.501315 -21.00000 0.05195 0.08295 = 0.09768 0.03605 0.02018 -0.00120 AFIX 43 H81 2 0.371680 0.212604 0.465454 -21.00000 -1.20000 AFIX 65 C82 1 0.423038 0.223027 0.562041 -21.00000 0.05046 0.07834 = 0.08843 0.04288 0.04146 0.00123 AFIX 43 H82 2 0.401723 0.257280 0.567684 -21.00000 -1.20000 AFIX 65 C83 1 0.472070 0.199448 0.614510 -21.00000 0.06298 0.09065 = 0.08522 0.03606 0.04356 0.00731 AFIX 43 H83 2 0.484267 0.217586 0.656014 -21.00000 -1.20000 AFIX 65 C84 1 0.503258 0.149331 0.606254 -21.00000 0.07186 0.09038 = 0.09216 0.04148 0.03591 0.01371 AFIX 43 H84 2 0.536769 0.133216 0.642115 -21.00000 -1.20000 AFIX 65 C85 1 0.485412 0.122792 0.545528 -21.00000 0.08453 0.09016 = 0.10933 0.02830 0.01806 0.00966 AFIX 43 H85 2 0.506727 0.088539 0.539885 -21.00000 -1.20000 AFIX 66 MOLE 3 RESI 2 BENZ PART 1 ISOR .01 C86 > C91 SIMU .005 C86 > C91 C86 1 0.592112 0.006898 0.651141 21.00000 0.09259 0.09660 = 0.12872 -0.01463 0.04747 0.02480 AFIX 43 H86 2 0.555439 -0.001994 0.613140 21.00000 -1.20000 AFIX 65 C87 1 0.597048 -0.023256 0.709165 21.00000 0.08246 0.08670 = 0.12246 -0.00560 0.06419 0.01496 AFIX 43 H87 2 0.563747 -0.052757 0.710821 21.00000 -1.20000 AFIX 65 C88 1 0.650706 -0.010245 0.764767 21.00000 0.10079 0.09853 = 0.12092 0.00057 0.05674 0.02914 AFIX 43 H88 2 0.654079 -0.030854 0.804424 21.00000 -1.20000 AFIX 65 C89 1 0.699430 0.032919 0.762345 21.00000 0.10329 0.10319 = 0.13525 -0.01868 0.03106 0.02994 AFIX 43 H89 2 0.736103 0.041811 0.800346 21.00000 -1.20000 AFIX 65 C90 1 0.694496 0.063073 0.704321 21.00000 0.09750 0.08619 = 0.14210 -0.00637 0.04207 0.01956 AFIX 43 H90 2 0.727796 0.092574 0.702666 21.00000 -1.20000 AFIX 65 C91 1 0.640837 0.050063 0.648719 21.00000 0.09548 0.09453 = 0.13277 0.00251 0.05148 0.02209 AFIX 43 H91 2 0.637465 0.070672 0.609062 21.00000 -1.20000 RESI 0 AFIX 0 HKLF 4 REM sh3732 in P2(1)/c REM R1 = 0.0643 for 17999 Fo > 4sig(Fo) and 0.0991 for all 25096 data REM 950 parameters refined using 192 restraints END WGHT 0.1071 6.6249 REM Highest difference peak 1.192, deepest hole -0.383, 1-sigma level 0.092 Q1 1 0.4093 0.2083 0.5317 11.00000 0.05 1.19 Q2 1 0.6882 0.0073 0.7905 11.00000 0.05 1.13 Q3 1 0.4769 0.1293 0.5823 11.00000 0.05 1.12 Q4 1 0.6816 0.0533 0.6752 11.00000 0.05 1.09 Q5 1 0.6067 -0.0165 0.6904 11.00000 0.05 1.00 ; _shelx_res_checksum 19651 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_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 0.11056(3) 0.50956(2) 0.25633(3) 0.02140(13) Uani 1 1 d . . . . . Si2 Si 0.14196(4) 0.54803(2) 0.15646(3) 0.02189(13) Uani 1 1 d . . . . . Si3 Si 0.23000(3) 0.48356(2) 0.20583(3) 0.02260(13) Uani 1 1 d . . . . . Si4 Si 0.14214(3) 0.42152(2) 0.23646(3) 0.02141(13) Uani 1 1 d . . . . . Si5 Si 0.22200(3) 0.41014(2) 0.34187(3) 0.02148(13) Uani 1 1 d . . . . . Si6 Si 0.23456(3) 0.50270(2) 0.31845(3) 0.02115(13) Uani 1 1 d . . . . . B B 0.06915(17) 0.53283(12) 0.07079(14) 0.0302(6) Uani 1 1 d . . . . . H1 H 0.0191(19) 0.5595(14) 0.0700(17) 0.054(9) Uiso 1 1 d . . . . . H2 H 0.0455(17) 0.4887(12) 0.0732(15) 0.043(8) Uiso 1 1 d . . . . . H3 H 0.102(2) 0.5400(14) 0.0235(17) 0.059(10) Uiso 1 1 d . . . . . C1 C 0.08982(13) 0.37206(9) 0.17347(11) 0.0234(4) Uani 1 1 d . . . . . C2 C 0.00990(13) 0.36749(9) 0.16281(11) 0.0256(5) Uani 1 1 d . . . . . C3 C -0.02654(15) 0.33412(10) 0.11197(12) 0.0314(5) Uani 1 1 d . . . . . H4 H -0.0805 0.3318 0.1048 0.038 Uiso 1 1 calc R U . . . C4 C 0.01285(16) 0.30436(10) 0.07181(12) 0.0320(5) Uani 1 1 d . . . . . C5 C 0.09121(15) 0.30808(10) 0.08384(12) 0.0329(5) Uani 1 1 d . . . . . H5 H 0.1192 0.2876 0.0570 0.040 Uiso 1 1 calc R U . . . C6 C 0.13089(14) 0.34061(9) 0.13362(12) 0.0277(5) Uani 1 1 d . . . . . C7 C -0.03963(13) 0.39801(10) 0.20406(12) 0.0284(5) Uani 1 1 d . . . . . H7 H -0.0060 0.4101 0.2459 0.034 Uiso 1 1 calc R U . . . C8 C -0.07398(17) 0.44801(11) 0.16775(15) 0.0410(6) Uani 1 1 d . . . . . H8A H -0.0331 0.4716 0.1586 0.061 Uiso 1 1 calc R U . . . H8B H -0.1050 0.4669 0.1957 0.061 Uiso 1 1 calc R U . . . H8C H -0.1059 0.4376 0.1256 0.061 Uiso 1 1 calc R U . . . C9 C -0.10232(17) 0.36298(13) 0.22452(16) 0.0469(7) Uani 1 1 d . . . . . H9A H -0.1397 0.3539 0.1849 0.070 Uiso 1 1 calc R U . . . H9B H -0.1275 0.3826 0.2563 0.070 Uiso 1 1 calc R U . . . H9C H -0.0799 0.3300 0.2454 0.070 Uiso 1 1 calc R U . . . C10 C -0.02575(17) 0.26916(11) 0.01495(13) 0.0370(6) Uani 1 1 d . . . . . H10 H 0.0073 0.2370 0.0128 0.044 Uiso 1 1 calc R U . . . C11 C -0.0317(2) 0.29853(13) -0.05102(14) 0.0473(7) Uani 1 1 d . . . . . H11A H -0.0531 0.2744 -0.0875 0.071 Uiso 1 1 calc R U . . . H11B H 0.0190 0.3103 -0.0573 0.071 Uiso 1 1 calc R U . . . H11C H -0.0648 0.3299 -0.0509 0.071 Uiso 1 1 calc R U . . . C12 C -0.1040(2) 0.24912(14) 0.02309(16) 0.0575(9) Uani 1 1 d . . . . . H12A H -0.1389 0.2796 0.0217 0.086 Uiso 1 1 calc R U . . . H12B H -0.1005 0.2306 0.0660 0.086 Uiso 1 1 calc R U . . . H12C H -0.1230 0.2242 -0.0132 0.086 Uiso 1 1 calc R U . . . C13 C 0.21681(15) 0.34146(11) 0.14180(13) 0.0350(6) Uani 1 1 d . . . . . H13 H 0.2366 0.3604 0.1846 0.042 Uiso 1 1 calc R U . . . C14 C 0.2414(2) 0.37370(15) 0.08519(16) 0.0538(8) Uani 1 1 d . . . . . H14A H 0.2232 0.3558 0.0426 0.081 Uiso 1 1 calc R U . . . H14B H 0.2970 0.3761 0.0924 0.081 Uiso 1 1 calc R U . . . H14C H 0.2198 0.4099 0.0844 0.081 Uiso 1 1 calc R U . . . C15 C 0.25218(18) 0.28550(13) 0.14577(18) 0.0514(8) Uani 1 1 d . . . . . H15A H 0.2341 0.2649 0.1809 0.077 Uiso 1 1 calc R U . . . H15B H 0.3077 0.2886 0.1560 0.077 Uiso 1 1 calc R U . . . H15C H 0.2375 0.2672 0.1029 0.077 Uiso 1 1 calc R U . . . C16 C 0.27356(12) 0.56247(9) 0.37169(11) 0.0233(4) Uani 1 1 d . . . . . C17 C 0.23363(13) 0.58171(9) 0.42160(11) 0.0259(5) Uani 1 1 d . . . . . C18 C 0.25472(14) 0.63032(10) 0.45289(12) 0.0309(5) Uani 1 1 d . . . . . H18 H 0.2273 0.6430 0.4859 0.037 Uiso 1 1 calc R U . . . C19 C 0.31422(15) 0.66096(10) 0.43781(13) 0.0333(5) Uani 1 1 d . . . . . C20 C 0.35524(14) 0.64034(10) 0.39157(13) 0.0335(5) Uani 1 1 d . . . . . H20 H 0.3975 0.6600 0.3818 0.040 Uiso 1 1 calc R U . . . C21 C 0.33676(13) 0.59192(10) 0.35902(12) 0.0269(5) Uani 1 1 d . . . . . C22 C 0.16840(14) 0.55127(10) 0.44382(12) 0.0294(5) Uani 1 1 d . . . . . H22 H 0.1636 0.5159 0.4204 0.035 Uiso 1 1 calc R U . . . C23 C 0.18352(17) 0.54029(12) 0.51924(14) 0.0408(6) Uani 1 1 d . . . . . H23A H 0.2338 0.5239 0.5319 0.061 Uiso 1 1 calc R U . . . H23B H 0.1446 0.5159 0.5305 0.061 Uiso 1 1 calc R U . . . H23C H 0.1818 0.5741 0.5434 0.061 Uiso 1 1 calc R U . . . C24 C 0.09312(14) 0.58085(11) 0.42460(14) 0.0358(6) Uani 1 1 d . . . . . H24A H 0.0970 0.6164 0.4453 0.054 Uiso 1 1 calc R U . . . H24B H 0.0526 0.5604 0.4401 0.054 Uiso 1 1 calc R U . . . H24C H 0.0814 0.5847 0.3760 0.054 Uiso 1 1 calc R U . . . C25 C 0.33400(16) 0.71469(11) 0.47114(15) 0.0420(7) Uani 1 1 d . . . . . H25 H 0.2965 0.7218 0.5014 0.050 Uiso 1 1 calc R U . . . C26 C 0.3268(3) 0.75969(13) 0.4199(2) 0.0674(11) Uani 1 1 d . . . . . H26A H 0.3613 0.7529 0.3882 0.101 Uiso 1 1 calc R U . . . H26B H 0.3400 0.7939 0.4426 0.101 Uiso 1 1 calc R U . . . H26C H 0.2743 0.7612 0.3958 0.101 Uiso 1 1 calc R U . . . C27 C 0.4130(2) 0.71388(16) 0.5136(2) 0.0646(10) Uani 1 1 d . . . . . H27A H 0.4152 0.6859 0.5478 0.097 Uiso 1 1 calc R U . . . H27B H 0.4237 0.7488 0.5352 0.097 Uiso 1 1 calc R U . . . H27C H 0.4509 0.7064 0.4853 0.097 Uiso 1 1 calc R U . . . C28 C 0.38954(13) 0.57154(11) 0.31306(13) 0.0316(5) Uani 1 1 d . . . . . H28 H 0.3683 0.5370 0.2929 0.038 Uiso 1 1 calc R U . . . C29 C 0.39480(19) 0.61026(16) 0.25698(16) 0.0552(9) Uani 1 1 d . . . . . H29A H 0.3437 0.6175 0.2322 0.083 Uiso 1 1 calc R U . . . H29B H 0.4262 0.5946 0.2269 0.083 Uiso 1 1 calc R U . . . H29C H 0.4179 0.6439 0.2755 0.083 Uiso 1 1 calc R U . . . C30 C 0.46811(17) 0.56023(14) 0.35265(17) 0.0503(8) Uani 1 1 d . . . . . H30A H 0.4913 0.5939 0.3709 0.075 Uiso 1 1 calc R U . . . H30B H 0.5000 0.5440 0.3233 0.075 Uiso 1 1 calc R U . . . H30C H 0.4637 0.5355 0.3892 0.075 Uiso 1 1 calc R U . . . C31 C 0.18740(13) 0.61790(9) 0.16012(11) 0.0228(4) Uani 1 1 d . . . . . C32 C 0.23796(13) 0.62915(9) 0.11552(11) 0.0264(5) Uani 1 1 d . . . . . C33 C 0.27335(15) 0.67939(10) 0.11686(12) 0.0311(5) Uani 1 1 d . . . . . H33 H 0.3072 0.6862 0.0865 0.037 Uiso 1 1 calc R U . . . C34 C 0.26076(15) 0.71931(10) 0.16083(13) 0.0316(5) Uani 1 1 d . . . . . C35 C 0.21067(15) 0.70821(10) 0.20428(12) 0.0303(5) Uani 1 1 d . . . . . H35 H 0.2013 0.7352 0.2348 0.036 Uiso 1 1 calc R U . . . C36 C 0.17367(13) 0.65915(9) 0.20481(11) 0.0251(4) Uani 1 1 d . . . . . C37 C 0.25620(15) 0.58882(10) 0.06420(12) 0.0319(5) Uani 1 1 d . . . . . H37 H 0.2260 0.5557 0.0689 0.038 Uiso 1 1 calc R U . . . C38 C 0.2306(2) 0.61026(13) -0.00643(14) 0.0530(8) Uani 1 1 d . . . . . H38A H 0.1751 0.6140 -0.0151 0.080 Uiso 1 1 calc R U . . . H38B H 0.2461 0.5852 -0.0387 0.080 Uiso 1 1 calc R U . . . H38C H 0.2541 0.6453 -0.0108 0.080 Uiso 1 1 calc R U . . . C39 C 0.33980(19) 0.57300(15) 0.0763(2) 0.0607(10) Uani 1 1 d . . . . . H39A H 0.3711 0.6049 0.0736 0.091 Uiso 1 1 calc R U . . . H39B H 0.3489 0.5470 0.0424 0.091 Uiso 1 1 calc R U . . . H39C H 0.3532 0.5568 0.1206 0.091 Uiso 1 1 calc R U . . . C40 C 0.30112(17) 0.77294(11) 0.16232(14) 0.0402(6) Uani 1 1 d . . . . . H40 H 0.3349 0.7717 0.1279 0.048 Uiso 1 1 calc R U . . . C41 C 0.2461(2) 0.81869(13) 0.1445(2) 0.0614(10) Uani 1 1 d . . . . . H41A H 0.2127 0.8108 0.1022 0.092 Uiso 1 1 calc R U . . . H41B H 0.2744 0.8518 0.1401 0.092 Uiso 1 1 calc R U . . . H41C H 0.2154 0.8232 0.1797 0.092 Uiso 1 1 calc R U . . . C42 C 0.3517(2) 0.78319(15) 0.2297(2) 0.0705(11) Uani 1 1 d . . . . . H42A H 0.3835 0.8148 0.2265 0.106 Uiso 1 1 calc R U . . . H42B H 0.3842 0.7519 0.2423 0.106 Uiso 1 1 calc R U . . . H42C H 0.3197 0.7894 0.2636 0.106 Uiso 1 1 calc R U . . . C43 C 0.11772(14) 0.65093(9) 0.25266(11) 0.0272(5) Uani 1 1 d . . . . . H43 H 0.1294 0.6151 0.2741 0.033 Uiso 1 1 calc R U . . . C44 C 0.03659(16) 0.64814(13) 0.21482(15) 0.0435(7) Uani 1 1 d . . . . . H44A H 0.0211 0.6836 0.1965 0.065 Uiso 1 1 calc R U . . . H44B H 0.0025 0.6369 0.2452 0.065 Uiso 1 1 calc R U . . . H44C H 0.0338 0.6221 0.1784 0.065 Uiso 1 1 calc R U . . . C45 C 0.1230(2) 0.69186(11) 0.30879(14) 0.0457(7) Uani 1 1 d . . . . . H45A H 0.1096 0.7274 0.2899 0.069 Uiso 1 1 calc R U . . . H45B H 0.1750 0.6926 0.3338 0.069 Uiso 1 1 calc R U . . . H45C H 0.0877 0.6819 0.3387 0.069 Uiso 1 1 calc R U . . . C46 C 0.28962(14) 0.35188(10) 0.33071(12) 0.0282(5) Uani 1 1 d . . . . . C47 C 0.36389(15) 0.35643(11) 0.31478(14) 0.0348(6) Uani 1 1 d . . . . . C48 C 0.40327(17) 0.31011(12) 0.30249(17) 0.0476(7) Uani 1 1 d . . . . . H48 H 0.4523 0.3139 0.2908 0.057 Uiso 1 1 calc R U . . . C49 C 0.37427(19) 0.25924(13) 0.30648(18) 0.0538(8) Uani 1 1 d . . . . . C50 C 0.30301(18) 0.25481(12) 0.32408(17) 0.0464(7) Uani 1 1 d . . . . . H50 H 0.2826 0.2201 0.3286 0.056 Uiso 1 1 calc R U . . . C51 C 0.26033(15) 0.29943(10) 0.33537(13) 0.0334(5) Uani 1 1 d . . . . . C52 C 0.40427(15) 0.40928(11) 0.30925(15) 0.0388(6) Uani 1 1 d . . . . . H52 H 0.3714 0.4386 0.3221 0.047 Uiso 1 1 calc R U . . . C53 C 0.41644(19) 0.41988(15) 0.23774(18) 0.0557(8) Uani 1 1 d . . . . . H53A H 0.4528 0.3938 0.2256 0.084 Uiso 1 1 calc R U . . . H53B H 0.4365 0.4562 0.2347 0.084 Uiso 1 1 calc R U . . . H53C H 0.3679 0.4164 0.2072 0.084 Uiso 1 1 calc R U . . . C54 C 0.48128(17) 0.41174(14) 0.35669(19) 0.0527(8) Uani 1 1 d . . . . . H54A H 0.5149 0.3837 0.3446 0.079 Uiso 1 1 calc R U . . . H54B H 0.4733 0.4062 0.4027 0.079 Uiso 1 1 calc R U . . . H54C H 0.5046 0.4469 0.3530 0.079 Uiso 1 1 calc R U . . . C55 C 0.4181(2) 0.20930(17) 0.2916(2) 0.0820(14) Uani 1 1 d D U . . . H55A H 0.4634 0.2236 0.2744 0.098 Uiso 0.584(3) 1 calc R U P A 1 H55B H 0.3899 0.1796 0.3097 0.098 Uiso 0.416(3) 1 calc R U P A 2 C56A C 0.3800(6) 0.1762(4) 0.2385(5) 0.099(4) Uani 0.584(3) 1 d D U P A 1 H56A H 0.4163 0.1508 0.2248 0.149 Uiso 0.584(3) 1 calc R U P A 1 H56B H 0.3586 0.1988 0.2005 0.149 Uiso 0.584(3) 1 calc R U P A 1 H56C H 0.3389 0.1563 0.2540 0.149 Uiso 0.584(3) 1 calc R U P A 1 C57A C 0.4498(6) 0.1798(4) 0.3510(4) 0.117(3) Uani 0.584(3) 1 d D U P A 1 H57A H 0.4086 0.1670 0.3731 0.175 Uiso 0.584(3) 1 calc R U P A 1 H57B H 0.4835 0.2034 0.3814 0.175 Uiso 0.584(3) 1 calc R U P A 1 H57C H 0.4789 0.1492 0.3388 0.175 Uiso 0.584(3) 1 calc R U P A 1 C56B C 0.4927(4) 0.2053(4) 0.3309(5) 0.062(2) Uani 0.416(3) 1 d D U P A 2 H56D H 0.5148 0.1704 0.3233 0.093 Uiso 0.416(3) 1 calc R U P A 2 H56E H 0.4893 0.2090 0.3782 0.093 Uiso 0.416(3) 1 calc R U P A 2 H56F H 0.5251 0.2339 0.3180 0.093 Uiso 0.416(3) 1 calc R U P A 2 C57B C 0.4092(10) 0.1965(7) 0.2217(5) 0.107(5) Uani 0.416(3) 1 d D U P A 2 H57D H 0.4279 0.2263 0.1978 0.160 Uiso 0.416(3) 1 calc R U P A 2 H57E H 0.3553 0.1903 0.2041 0.160 Uiso 0.416(3) 1 calc R U P A 2 H57F H 0.4383 0.1640 0.2158 0.160 Uiso 0.416(3) 1 calc R U P A 2 C58 C 0.18232(16) 0.28845(10) 0.35303(14) 0.0354(6) Uani 1 1 d . . . . . H58 H 0.1566 0.3239 0.3553 0.043 Uiso 1 1 calc R U . . . C59 C 0.13205(18) 0.25486(12) 0.29969(17) 0.0475(7) Uani 1 1 d . . . . . H59A H 0.1293 0.2722 0.2561 0.071 Uiso 1 1 calc R U . . . H59B H 0.0808 0.2520 0.3107 0.071 Uiso 1 1 calc R U . . . H59C H 0.1539 0.2189 0.2982 0.071 Uiso 1 1 calc R U . . . C60 C 0.1896(2) 0.26260(13) 0.42214(17) 0.0531(8) Uani 1 1 d . . . . . H60A H 0.2148 0.2277 0.4218 0.080 Uiso 1 1 calc R U . . . H60B H 0.1388 0.2576 0.4335 0.080 Uiso 1 1 calc R U . . . H60C H 0.2197 0.2859 0.4553 0.080 Uiso 1 1 calc R U . . . C61 C 0.19589(13) 0.40305(9) 0.42930(11) 0.0250(4) Uani 1 1 d . . . . . C62 C 0.25718(14) 0.40500(10) 0.48400(12) 0.0300(5) Uani 1 1 d . . . . . C63 C 0.24302(16) 0.39934(11) 0.54894(13) 0.0372(6) Uani 1 1 d . . . . . H63 H 0.2849 0.4000 0.5847 0.045 Uiso 1 1 calc R U . . . C64 C 0.17096(16) 0.39279(11) 0.56335(12) 0.0368(6) Uani 1 1 d . . . . . C65 C 0.11092(15) 0.39210(11) 0.51004(12) 0.0336(5) Uani 1 1 d . . . . . H65 H 0.0606 0.3884 0.5188 0.040 Uiso 1 1 calc R U . . . C66 C 0.12194(14) 0.39669(10) 0.44401(12) 0.0274(5) Uani 1 1 d . . . . . C67 C 0.33978(14) 0.41273(12) 0.47567(13) 0.0355(6) Uani 1 1 d . . . . . H67 H 0.3405 0.4158 0.4268 0.043 Uiso 1 1 calc R U . . . C68 C 0.37403(17) 0.46432(13) 0.50847(15) 0.0458(7) Uani 1 1 d . . . . . H68A H 0.3433 0.4950 0.4899 0.069 Uiso 1 1 calc R U . . . H68B H 0.4261 0.4685 0.4999 0.069 Uiso 1 1 calc R U . . . H68C H 0.3747 0.4625 0.5567 0.069 Uiso 1 1 calc R U . . . C69 C 0.38769(18) 0.36381(14) 0.50130(17) 0.0526(8) Uani 1 1 d . . . . . H69A H 0.4405 0.3697 0.4956 0.079 Uiso 1 1 calc R U . . . H69B H 0.3676 0.3320 0.4760 0.079 Uiso 1 1 calc R U . . . H69C H 0.3857 0.3584 0.5487 0.079 Uiso 1 1 calc R U . . . C70 C 0.15795(19) 0.38744(14) 0.63513(13) 0.0470(7) Uani 1 1 d . . . . . H70 H 0.2084 0.3809 0.6639 0.056 Uiso 1 1 calc R U . . . C71 C 0.1256(2) 0.43930(15) 0.65855(17) 0.0631(10) Uani 1 1 d . . . . . H71A H 0.1616 0.4687 0.6564 0.095 Uiso 1 1 calc R U . . . H71B H 0.1172 0.4350 0.7046 0.095 Uiso 1 1 calc R U . . . H71C H 0.0772 0.4476 0.6297 0.095 Uiso 1 1 calc R U . . . C72 C 0.1062(3) 0.34056(15) 0.64453(18) 0.0662(11) Uani 1 1 d . . . . . H72A H 0.0548 0.3477 0.6204 0.099 Uiso 1 1 calc R U . . . H72B H 0.1046 0.3360 0.6921 0.099 Uiso 1 1 calc R U . . . H72C H 0.1259 0.3077 0.6271 0.099 Uiso 1 1 calc R U . . . C73 C 0.05109(13) 0.39408(10) 0.39032(12) 0.0281(5) Uani 1 1 d . . . . . H73 H 0.0682 0.3902 0.3463 0.034 Uiso 1 1 calc R U . . . C74 C 0.00535(15) 0.44579(11) 0.38840(14) 0.0364(6) Uani 1 1 d . . . . . H74A H -0.0086 0.4522 0.4323 0.055 Uiso 1 1 calc R U . . . H74B H -0.0409 0.4426 0.3548 0.055 Uiso 1 1 calc R U . . . H74C H 0.0361 0.4758 0.3769 0.055 Uiso 1 1 calc R U . . . C75 C 0.00056(17) 0.34584(12) 0.39913(16) 0.0443(7) Uani 1 1 d . . . . . H75A H 0.0308 0.3129 0.4016 0.066 Uiso 1 1 calc R U . . . H75B H -0.0412 0.3437 0.3611 0.066 Uiso 1 1 calc R U . . . H75C H -0.0203 0.3501 0.4404 0.066 Uiso 1 1 calc R U . . . Li Li 0.0649(3) 0.4758(3) -0.0248(3) 0.0549(14) Uani 1 1 d . . . . . O O 0.14420(12) 0.44667(9) -0.06383(11) 0.0490(5) Uani 1 1 d . . . . . C76 C 0.22165(19) 0.46338(14) -0.05528(19) 0.0552(8) Uani 1 1 d . . . . . H76A H 0.2433 0.4668 -0.0073 0.066 Uiso 0.781(15) 1 calc R U P B 1 H76B H 0.2260 0.4984 -0.0772 0.066 Uiso 0.781(15) 1 calc R U P B 1 H76C H 0.2531 0.4451 -0.0170 0.066 Uiso 0.219(15) 1 calc R U P B 2 H76D H 0.2266 0.5027 -0.0494 0.066 Uiso 0.219(15) 1 calc R U P B 2 C77A C 0.2629(3) 0.4199(3) -0.0877(3) 0.0658(19) Uani 0.781(15) 1 d . . P B 1 H77A H 0.3094 0.4340 -0.1020 0.079 Uiso 0.781(15) 1 calc R U P B 1 H77B H 0.2764 0.3891 -0.0574 0.079 Uiso 0.781(15) 1 calc R U P B 1 C77B C 0.2424(13) 0.4452(10) -0.1216(12) 0.068(7) Uani 0.219(15) 1 d . . P B 2 H77C H 0.2338 0.4753 -0.1538 0.081 Uiso 0.219(15) 1 calc R U P B 2 H77D H 0.2971 0.4360 -0.1148 0.081 Uiso 0.219(15) 1 calc R U P B 2 C78 C 0.2041(3) 0.4053(2) -0.1457(3) 0.0873(14) Uani 1 1 d . . . . . H78A H 0.2124 0.3686 -0.1613 0.105 Uiso 0.781(15) 1 calc R U P B 1 H78B H 0.2043 0.4307 -0.1830 0.105 Uiso 0.781(15) 1 calc R U P B 1 H78C H 0.2311 0.3715 -0.1313 0.105 Uiso 0.219(15) 1 calc R U P B 2 H78D H 0.1944 0.4068 -0.1950 0.105 Uiso 0.219(15) 1 calc R U P B 2 C79 C 0.1309(2) 0.40888(17) -0.1190(2) 0.0764(13) Uani 1 1 d . . . . . H79A H 0.0893 0.4217 -0.1541 0.092 Uiso 1 1 calc R U . . . H79B H 0.1167 0.3733 -0.1034 0.092 Uiso 1 1 calc R U . . . C80_1 C 0.4364(4) 0.1464(3) 0.4931(3) 0.094(2) Uani 0.416(3) 1 d G U P A 2 H80_1 H 0.4242 0.1282 0.4516 0.113 Uiso 0.416(3) 1 calc R U P A 2 C81_1 C 0.4052(3) 0.1965(3) 0.5013(3) 0.077(2) Uani 0.416(3) 1 d G U P A 2 H81_1 H 0.3717 0.2126 0.4655 0.092 Uiso 0.416(3) 1 calc R U P A 2 C82_1 C 0.4230(3) 0.2230(2) 0.5620(3) 0.0689(19) Uani 0.416(3) 1 d G U P A 2 H82_1 H 0.4017 0.2573 0.5677 0.083 Uiso 0.416(3) 1 calc R U P A 2 C83_1 C 0.4721(4) 0.1994(3) 0.6145(3) 0.076(2) Uani 0.416(3) 1 d G U P A 2 H83_1 H 0.4843 0.2176 0.6560 0.091 Uiso 0.416(3) 1 calc R U P A 2 C84_1 C 0.5033(3) 0.1493(3) 0.6063(3) 0.082(2) Uani 0.416(3) 1 d G U P A 2 H84_1 H 0.5368 0.1332 0.6421 0.099 Uiso 0.416(3) 1 calc R U P A 2 C85_1 C 0.4854(4) 0.1228(2) 0.5455(4) 0.095(2) Uani 0.416(3) 1 d G U P A 2 H85_1 H 0.5067 0.0885 0.5399 0.113 Uiso 0.416(3) 1 calc R U P A 2 C86_2 C 0.5921(3) 0.0069(3) 0.6511(3) 0.103(2) Uani 0.584(3) 1 d G U P A 1 H86_2 H 0.5554 -0.0020 0.6131 0.123 Uiso 0.584(3) 1 calc R U P A 1 C87_2 C 0.5970(3) -0.0233(2) 0.7092(4) 0.0917(19) Uani 0.584(3) 1 d G U P A 1 H87_2 H 0.5637 -0.0528 0.7108 0.110 Uiso 0.584(3) 1 calc R U P A 1 C88_2 C 0.6507(4) -0.0102(2) 0.7648(3) 0.102(2) Uani 0.584(3) 1 d G U P A 1 H88_2 H 0.6541 -0.0309 0.8044 0.123 Uiso 0.584(3) 1 calc R U P A 1 C89_2 C 0.6994(3) 0.0329(3) 0.7623(3) 0.113(2) Uani 0.584(3) 1 d G U P A 1 H89_2 H 0.7361 0.0418 0.8003 0.135 Uiso 0.584(3) 1 calc R U P A 1 C90_2 C 0.6945(3) 0.0631(2) 0.7043(4) 0.106(2) Uani 0.584(3) 1 d G U P A 1 H90_2 H 0.7278 0.0926 0.7027 0.127 Uiso 0.584(3) 1 calc R U P A 1 C91_2 C 0.6408(4) 0.0501(2) 0.6487(3) 0.104(2) Uani 0.584(3) 1 d G U P A 1 H91_2 H 0.6375 0.0707 0.6091 0.125 Uiso 0.584(3) 1 calc R U P A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0236(3) 0.0206(3) 0.0205(3) -0.0006(2) 0.0052(2) -0.0003(2) Si2 0.0268(3) 0.0206(3) 0.0185(3) -0.0006(2) 0.0044(2) -0.0016(2) Si3 0.0248(3) 0.0219(3) 0.0223(3) -0.0010(2) 0.0072(2) -0.0010(2) Si4 0.0253(3) 0.0189(3) 0.0201(3) -0.0011(2) 0.0042(2) -0.0019(2) Si5 0.0238(3) 0.0203(3) 0.0206(3) 0.0008(2) 0.0045(2) 0.0011(2) Si6 0.0231(3) 0.0197(3) 0.0204(3) -0.0010(2) 0.0033(2) -0.0013(2) B 0.0335(14) 0.0326(15) 0.0235(13) -0.0025(11) 0.0020(10) -0.0037(11) C1 0.0315(11) 0.0183(10) 0.0200(10) -0.0002(8) 0.0036(8) -0.0013(8) C2 0.0314(12) 0.0215(11) 0.0233(11) -0.0004(9) 0.0031(9) -0.0026(9) C3 0.0333(12) 0.0286(13) 0.0299(12) -0.0025(10) -0.0015(10) -0.0034(10) C4 0.0470(15) 0.0222(12) 0.0243(11) -0.0020(9) -0.0012(10) -0.0017(10) C5 0.0447(14) 0.0271(13) 0.0270(12) -0.0058(10) 0.0060(10) 0.0037(10) C6 0.0344(12) 0.0238(11) 0.0253(11) -0.0009(9) 0.0058(9) 0.0020(9) C7 0.0265(11) 0.0317(13) 0.0272(11) -0.0042(10) 0.0051(9) -0.0031(9) C8 0.0405(15) 0.0371(15) 0.0442(16) -0.0047(12) 0.0037(12) 0.0087(12) C9 0.0425(16) 0.0529(18) 0.0487(17) -0.0072(14) 0.0173(13) -0.0159(13) C10 0.0536(16) 0.0266(13) 0.0268(12) -0.0049(10) -0.0039(11) 0.0000(11) C11 0.067(2) 0.0458(17) 0.0275(13) -0.0026(12) 0.0025(13) -0.0087(15) C12 0.083(2) 0.053(2) 0.0339(15) -0.0069(14) 0.0019(15) -0.0352(18) C13 0.0347(13) 0.0374(14) 0.0343(13) -0.0101(11) 0.0101(10) 0.0008(11) C14 0.059(2) 0.062(2) 0.0461(18) -0.0099(15) 0.0252(15) -0.0133(16) C15 0.0417(16) 0.0501(19) 0.062(2) -0.0134(16) 0.0073(14) 0.0131(14) C16 0.0253(10) 0.0223(11) 0.0222(10) -0.0026(8) 0.0036(8) -0.0003(8) C17 0.0271(11) 0.0269(12) 0.0244(11) -0.0017(9) 0.0065(9) -0.0005(9) C18 0.0340(13) 0.0317(13) 0.0289(12) -0.0080(10) 0.0112(10) -0.0019(10) C19 0.0345(13) 0.0308(13) 0.0345(13) -0.0087(10) 0.0057(10) -0.0050(10) C20 0.0321(12) 0.0329(13) 0.0371(13) -0.0092(11) 0.0109(10) -0.0092(10) C21 0.0251(11) 0.0302(12) 0.0257(11) -0.0058(9) 0.0049(9) -0.0030(9) C22 0.0325(12) 0.0271(12) 0.0311(12) -0.0035(10) 0.0125(10) -0.0025(9) C23 0.0486(16) 0.0441(16) 0.0329(14) 0.0022(12) 0.0159(12) -0.0006(13) C24 0.0312(12) 0.0368(14) 0.0418(15) -0.0028(11) 0.0128(11) -0.0011(10) C25 0.0435(15) 0.0372(15) 0.0481(16) -0.0205(13) 0.0160(13) -0.0103(12) C26 0.097(3) 0.0319(17) 0.077(3) -0.0156(17) 0.025(2) -0.0086(18) C27 0.053(2) 0.071(2) 0.070(2) -0.040(2) 0.0073(17) -0.0171(17) C28 0.0249(11) 0.0375(14) 0.0335(13) -0.0115(11) 0.0086(9) -0.0074(10) C29 0.0524(19) 0.079(2) 0.0378(16) 0.0070(16) 0.0185(14) 0.0096(17) C30 0.0377(15) 0.060(2) 0.0535(19) -0.0037(16) 0.0092(13) 0.0121(14) C31 0.0279(11) 0.0201(10) 0.0203(10) 0.0012(8) 0.0037(8) -0.0011(8) C32 0.0317(12) 0.0255(11) 0.0229(11) -0.0013(9) 0.0070(9) -0.0007(9) C33 0.0381(13) 0.0286(12) 0.0290(12) 0.0000(10) 0.0127(10) -0.0069(10) C34 0.0410(14) 0.0238(12) 0.0308(12) -0.0002(10) 0.0089(10) -0.0059(10) C35 0.0413(13) 0.0223(11) 0.0285(12) -0.0042(9) 0.0093(10) -0.0025(10) C36 0.0312(11) 0.0234(11) 0.0212(10) 0.0010(9) 0.0056(9) 0.0013(9) C37 0.0405(13) 0.0286(13) 0.0300(12) -0.0047(10) 0.0160(10) -0.0052(10) C38 0.093(3) 0.0394(17) 0.0291(14) -0.0051(12) 0.0185(15) -0.0125(16) C39 0.0469(18) 0.065(2) 0.075(2) -0.0331(19) 0.0228(17) 0.0017(16) C40 0.0545(17) 0.0291(14) 0.0409(15) -0.0053(11) 0.0194(13) -0.0131(12) C41 0.080(3) 0.0317(16) 0.069(2) 0.0101(15) 0.0007(19) -0.0109(16) C42 0.068(2) 0.052(2) 0.082(3) 0.0019(19) -0.012(2) -0.0264(18) C43 0.0374(13) 0.0226(11) 0.0235(11) -0.0002(9) 0.0107(9) 0.0013(9) C44 0.0370(14) 0.0569(19) 0.0393(15) 0.0025(13) 0.0143(12) 0.0074(13) C45 0.074(2) 0.0333(15) 0.0357(14) -0.0090(12) 0.0265(14) -0.0073(14) C46 0.0311(12) 0.0265(12) 0.0268(11) -0.0014(9) 0.0044(9) 0.0049(9) C47 0.0320(13) 0.0344(14) 0.0380(14) -0.0031(11) 0.0060(10) 0.0065(10) C48 0.0350(14) 0.0448(17) 0.065(2) -0.0133(15) 0.0123(14) 0.0106(12) C49 0.0493(18) 0.0383(17) 0.071(2) -0.0164(15) 0.0021(16) 0.0182(14) C50 0.0502(17) 0.0262(14) 0.061(2) -0.0053(13) 0.0051(14) 0.0060(12) C51 0.0396(14) 0.0245(12) 0.0355(13) 0.0000(10) 0.0042(11) 0.0032(10) C52 0.0295(13) 0.0376(15) 0.0519(17) -0.0004(12) 0.0142(12) 0.0054(11) C53 0.0469(18) 0.064(2) 0.062(2) 0.0083(17) 0.0255(16) 0.0090(15) C54 0.0335(15) 0.0511(19) 0.073(2) -0.0038(16) 0.0057(14) 0.0017(13) C55 0.070(2) 0.056(2) 0.114(4) -0.030(2) 0.000(2) 0.033(2) C56A 0.080(7) 0.071(7) 0.142(7) -0.064(6) 0.003(5) 0.030(5) C57A 0.097(6) 0.089(6) 0.152(7) -0.035(5) -0.016(6) 0.047(5) C56B 0.034(4) 0.053(5) 0.096(6) -0.026(4) 0.002(4) 0.018(3) C57B 0.099(9) 0.095(10) 0.117(8) -0.055(7) -0.007(7) 0.052(7) C58 0.0432(14) 0.0225(12) 0.0411(14) 0.0026(11) 0.0090(11) -0.0013(10) C59 0.0509(17) 0.0330(15) 0.0578(19) -0.0023(14) 0.0074(14) -0.0085(13) C60 0.066(2) 0.0417(17) 0.0516(19) 0.0148(14) 0.0111(16) 0.0011(15) C61 0.0305(11) 0.0227(11) 0.0218(10) 0.0031(9) 0.0045(9) 0.0028(9) C62 0.0325(12) 0.0316(13) 0.0249(11) 0.0014(10) 0.0023(9) 0.0053(10) C63 0.0400(14) 0.0444(16) 0.0250(12) 0.0032(11) -0.0001(10) 0.0073(12) C64 0.0475(15) 0.0404(15) 0.0232(12) 0.0066(11) 0.0086(11) 0.0089(12) C65 0.0358(13) 0.0387(14) 0.0278(12) 0.0066(11) 0.0098(10) 0.0032(11) C66 0.0319(12) 0.0260(12) 0.0250(11) 0.0043(9) 0.0065(9) 0.0022(9) C67 0.0292(12) 0.0477(16) 0.0279(12) -0.0015(11) 0.0003(10) 0.0057(11) C68 0.0345(14) 0.0584(19) 0.0416(16) -0.0048(14) -0.0012(12) -0.0006(13) C69 0.0429(17) 0.059(2) 0.0531(19) 0.0006(16) 0.0012(14) 0.0179(15) C70 0.0549(18) 0.064(2) 0.0232(12) 0.0098(13) 0.0087(12) 0.0136(15) C71 0.094(3) 0.063(2) 0.0341(16) -0.0058(15) 0.0148(17) 0.010(2) C72 0.102(3) 0.061(2) 0.0451(19) 0.0207(17) 0.037(2) 0.018(2) C73 0.0279(11) 0.0317(13) 0.0255(11) 0.0052(9) 0.0067(9) -0.0008(9) C74 0.0321(13) 0.0415(15) 0.0363(14) 0.0061(12) 0.0077(11) 0.0060(11) C75 0.0402(15) 0.0442(17) 0.0474(17) 0.0112(13) 0.0045(13) -0.0105(12) Li 0.038(3) 0.075(4) 0.051(3) -0.027(3) 0.006(2) 0.000(3) O 0.0385(11) 0.0515(13) 0.0570(13) -0.0168(10) 0.0080(10) 0.0019(9) C76 0.0489(18) 0.053(2) 0.063(2) -0.0019(16) 0.0083(16) -0.0099(15) C77A 0.053(3) 0.071(4) 0.080(4) 0.019(3) 0.030(3) 0.013(2) C77B 0.079(14) 0.062(13) 0.069(14) 0.005(11) 0.035(11) -0.005(11) C78 0.093(3) 0.080(3) 0.096(4) -0.034(3) 0.036(3) 0.007(3) C79 0.061(2) 0.070(3) 0.099(3) -0.044(2) 0.018(2) -0.0102(19) C80_1 0.080(4) 0.095(4) 0.108(4) 0.020(4) 0.015(4) -0.005(3) C81_1 0.052(3) 0.083(4) 0.098(4) 0.036(3) 0.020(3) -0.001(3) C82_1 0.050(3) 0.078(4) 0.088(4) 0.043(3) 0.041(3) 0.001(3) C83_1 0.063(3) 0.091(4) 0.085(4) 0.036(3) 0.044(3) 0.007(3) C84_1 0.072(4) 0.090(4) 0.092(4) 0.041(3) 0.036(3) 0.014(3) C85_1 0.085(4) 0.090(4) 0.109(4) 0.028(4) 0.018(4) 0.010(3) C86_2 0.093(4) 0.097(4) 0.129(4) -0.015(3) 0.047(3) 0.025(3) C87_2 0.082(3) 0.087(3) 0.122(4) -0.006(3) 0.064(3) 0.015(3) C88_2 0.101(4) 0.099(4) 0.121(4) 0.001(3) 0.057(3) 0.029(3) C89_2 0.103(4) 0.103(4) 0.135(4) -0.019(3) 0.031(4) 0.030(3) C90_2 0.097(4) 0.086(4) 0.142(4) -0.006(3) 0.042(3) 0.020(3) C91_2 0.095(4) 0.095(4) 0.133(4) 0.003(3) 0.051(3) 0.022(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Si4 Si1 Si6 77.94(3) . . Si4 Si1 Si2 97.58(3) . . Si6 Si1 Si2 98.58(3) . . Si4 Si1 Si3 57.00(2) . . Si6 Si1 Si3 55.72(2) . . Si2 Si1 Si3 55.88(2) . . C31 Si2 B 114.11(11) . . C31 Si2 Si3 110.95(7) . . B Si2 Si3 121.60(9) . . C31 Si2 Si1 119.27(7) . . B Si2 Si1 116.50(9) . . Si3 Si2 Si1 66.44(3) . . Si6 Si3 Si2 100.88(3) . . Si6 Si3 Si4 77.72(3) . . Si2 Si3 Si4 97.78(3) . . Si6 Si3 Si1 56.86(2) . . Si2 Si3 Si1 57.68(2) . . Si4 Si3 Si1 55.45(2) . . C1 Si4 Si1 128.65(8) . . C1 Si4 Si3 121.19(7) . . Si1 Si4 Si3 67.55(3) . . C1 Si4 Si5 132.71(7) . . Si1 Si4 Si5 94.68(3) . . Si3 Si4 Si5 89.64(3) . . C61 Si5 C46 107.19(10) . . C61 Si5 Si6 108.74(7) . . C46 Si5 Si6 128.79(8) . . C61 Si5 Si4 129.96(8) . . C46 Si5 Si4 105.91(8) . . Si6 Si5 Si4 76.46(3) . . C16 Si6 Si3 131.96(8) . . C16 Si6 Si1 117.80(7) . . Si3 Si6 Si1 67.42(3) . . C16 Si6 Si5 133.21(8) . . Si3 Si6 Si5 90.56(3) . . Si1 Si6 Si5 93.78(3) . . Si2 B Li 137.4(2) . . Si2 B Li 142.62(19) . 3_565 Li B Li 75.1(2) . 3_565 Si2 B H1 107.3(17) . . Li B H1 115.3(17) . . Li B H1 46.3(17) 3_565 . Si2 B H2 108.7(15) . . Li B H2 61.3(15) . . Li B H2 66.3(15) 3_565 . H1 B H2 105(2) . . Si2 B H3 108.9(16) . . Li B H3 53.3(16) . . Li B H3 106.7(16) 3_565 . H1 B H3 113(2) . . H2 B H3 113(2) . . C2 C1 C6 118.4(2) . . C2 C1 Si4 121.50(17) . . C6 C1 Si4 120.06(17) . . C3 C2 C1 119.5(2) . . C3 C2 C7 117.7(2) . . C1 C2 C7 122.8(2) . . C4 C3 C2 122.5(2) . . C4 C3 H4 118.7 . . C2 C3 H4 118.7 . . C3 C4 C5 117.5(2) . . C3 C4 C10 123.4(2) . . C5 C4 C10 119.1(2) . . C4 C5 C6 122.8(2) . . C4 C5 H5 118.6 . . C6 C5 H5 118.6 . . C5 C6 C1 119.3(2) . . C5 C6 C13 117.9(2) . . C1 C6 C13 122.8(2) . . C2 C7 C8 111.4(2) . . C2 C7 C9 112.6(2) . . C8 C7 C9 110.3(2) . . C2 C7 H7 107.4 . . C8 C7 H7 107.4 . . C9 C7 H7 107.4 . . C7 C8 H8A 109.5 . . C7 C8 H8B 109.5 . . H8A C8 H8B 109.5 . . C7 C8 H8C 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . C7 C9 H9A 109.5 . . C7 C9 H9B 109.5 . . H9A C9 H9B 109.5 . . C7 C9 H9C 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C11 C10 C12 109.2(2) . . C11 C10 C4 110.4(2) . . C12 C10 C4 114.3(2) . . C11 C10 H10 107.5 . . C12 C10 H10 107.5 . . C4 C10 H10 107.5 . . C10 C11 H11A 109.5 . . C10 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . C10 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C10 C12 H12A 109.5 . . C10 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . C10 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C6 C13 C14 109.9(2) . . C6 C13 C15 113.2(2) . . C14 C13 C15 110.5(2) . . C6 C13 H13 107.6 . . C14 C13 H13 107.6 . . C15 C13 H13 107.6 . . C13 C14 H14A 109.5 . . C13 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . C13 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C13 C15 H15A 109.5 . . C13 C15 H15B 109.5 . . H15A C15 H15B 109.5 . . C13 C15 H15C 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . C21 C16 C17 118.1(2) . . C21 C16 Si6 122.09(17) . . C17 C16 Si6 119.48(17) . . C18 C17 C16 119.5(2) . . C18 C17 C22 117.4(2) . . C16 C17 C22 123.2(2) . . C19 C18 C17 122.5(2) . . C19 C18 H18 118.8 . . C17 C18 H18 118.8 . . C18 C19 C20 117.4(2) . . C18 C19 C25 121.1(2) . . C20 C19 C25 121.5(2) . . C19 C20 C21 122.4(2) . . C19 C20 H20 118.8 . . C21 C20 H20 118.8 . . C20 C21 C16 119.9(2) . . C20 C21 C28 117.5(2) . . C16 C21 C28 122.5(2) . . C17 C22 C24 111.6(2) . . C17 C22 C23 111.9(2) . . C24 C22 C23 109.8(2) . . C17 C22 H22 107.8 . . C24 C22 H22 107.8 . . C23 C22 H22 107.8 . . C22 C23 H23A 109.5 . . C22 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C22 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C22 C24 H24A 109.5 . . C22 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C22 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C19 C25 C26 111.0(3) . . C19 C25 C27 111.4(3) . . C26 C25 C27 111.1(3) . . C19 C25 H25 107.7 . . C26 C25 H25 107.7 . . C27 C25 H25 107.7 . . 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 . . C29 C28 C30 110.4(2) . . C29 C28 C21 112.1(2) . . C30 C28 C21 110.4(2) . . C29 C28 H28 108.0 . . C30 C28 H28 108.0 . . C21 C28 H28 108.0 . . C28 C29 H29A 109.5 . . C28 C29 H29B 109.5 . . H29A C29 H29B 109.5 . . C28 C29 H29C 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C28 C30 H30A 109.5 . . C28 C30 H30B 109.5 . . H30A C30 H30B 109.5 . . C28 C30 H30C 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . C32 C31 C36 117.8(2) . . C32 C31 Si2 117.88(16) . . C36 C31 Si2 124.33(16) . . C33 C32 C31 120.0(2) . . C33 C32 C37 117.0(2) . . C31 C32 C37 122.9(2) . . C34 C33 C32 122.3(2) . . C34 C33 H33 118.9 . . C32 C33 H33 118.9 . . C33 C34 C35 117.5(2) . . C33 C34 C40 121.2(2) . . C35 C34 C40 121.2(2) . . C34 C35 C36 122.6(2) . . C34 C35 H35 118.7 . . C36 C35 H35 118.7 . . C35 C36 C31 119.8(2) . . C35 C36 C43 119.2(2) . . C31 C36 C43 121.0(2) . . C39 C37 C32 112.3(2) . . C39 C37 C38 111.7(3) . . C32 C37 C38 110.4(2) . . C39 C37 H37 107.4 . . C32 C37 H37 107.4 . . C38 C37 H37 107.4 . . 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 . . C41 C40 C34 112.0(3) . . C41 C40 C42 110.4(3) . . C34 C40 C42 111.8(2) . . C41 C40 H40 107.5 . . C34 C40 H40 107.5 . . C42 C40 H40 107.5 . . C40 C41 H41A 109.5 . . C40 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . C40 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . C40 C42 H42A 109.5 . . C40 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . C40 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . C44 C43 C36 110.7(2) . . C44 C43 C45 110.0(2) . . C36 C43 C45 115.2(2) . . C44 C43 H43 106.8 . . C36 C43 H43 106.8 . . C45 C43 H43 106.8 . . C43 C44 H44A 109.5 . . C43 C44 H44B 109.5 . . H44A C44 H44B 109.5 . . C43 C44 H44C 109.5 . . H44A C44 H44C 109.5 . . H44B C44 H44C 109.5 . . C43 C45 H45A 109.5 . . C43 C45 H45B 109.5 . . H45A C45 H45B 109.5 . . C43 C45 H45C 109.5 . . H45A C45 H45C 109.5 . . H45B C45 H45C 109.5 . . C51 C46 C47 117.2(2) . . C51 C46 Si5 116.24(18) . . C47 C46 Si5 126.43(19) . . C48 C47 C46 119.5(3) . . C48 C47 C52 116.5(2) . . C46 C47 C52 124.1(2) . . C49 C48 C47 123.0(3) . . C49 C48 H48 118.5 . . C47 C48 H48 118.5 . . C48 C49 C50 117.4(3) . . C48 C49 C55 121.9(3) . . C50 C49 C55 120.7(3) . . C49 C50 C51 122.2(3) . . C49 C50 H50 118.9 . . C51 C50 H50 118.9 . . C50 C51 C46 120.6(3) . . C50 C51 C58 116.4(2) . . C46 C51 C58 123.0(2) . . C47 C52 C53 111.6(3) . . C47 C52 C54 111.9(2) . . C53 C52 C54 109.4(2) . . C47 C52 H52 107.9 . . C53 C52 H52 107.9 . . C54 C52 H52 107.9 . . C52 C53 H53A 109.5 . . C52 C53 H53B 109.5 . . H53A C53 H53B 109.5 . . C52 C53 H53C 109.5 . . H53A C53 H53C 109.5 . . H53B C53 H53C 109.5 . . C52 C54 H54A 109.5 . . C52 C54 H54B 109.5 . . H54A C54 H54B 109.5 . . C52 C54 H54C 109.5 . . H54A C54 H54C 109.5 . . H54B C54 H54C 109.5 . . C56B C55 C57B 118.1(9) . . C56A C55 C57A 113.9(8) . . C56B C55 C49 113.8(4) . . C56A C55 C49 115.1(5) . . C57B C55 C49 113.7(8) . . C57A C55 C49 112.9(5) . . C56A C55 H55A 104.5 . . C57A C55 H55A 104.5 . . C49 C55 H55A 104.5 . . C56B C55 H55B 102.8 . . C57B C55 H55B 102.8 . . C49 C55 H55B 102.8 . . C55 C56A H56A 109.5 . . C55 C56A H56B 109.5 . . H56A C56A H56B 109.5 . . C55 C56A H56C 109.5 . . H56A C56A H56C 109.5 . . H56B C56A H56C 109.5 . . C55 C57A H57A 109.5 . . C55 C57A H57B 109.5 . . H57A C57A H57B 109.5 . . C55 C57A H57C 109.5 . . H57A C57A H57C 109.5 . . H57B C57A H57C 109.5 . . C55 C56B H56D 109.5 . . C55 C56B H56E 109.5 . . H56D C56B H56E 109.5 . . C55 C56B H56F 109.5 . . H56D C56B H56F 109.5 . . H56E C56B H56F 109.5 . . C55 C57B H57D 109.5 . . C55 C57B H57E 109.5 . . H57D C57B H57E 109.5 . . C55 C57B H57F 109.5 . . H57D C57B H57F 109.5 . . H57E C57B H57F 109.5 . . C51 C58 C60 110.8(2) . . C51 C58 C59 112.3(2) . . C60 C58 C59 111.5(2) . . C51 C58 H58 107.3 . . C60 C58 H58 107.3 . . C59 C58 H58 107.3 . . C58 C59 H59A 109.5 . . C58 C59 H59B 109.5 . . H59A C59 H59B 109.5 . . C58 C59 H59C 109.5 . . H59A C59 H59C 109.5 . . H59B C59 H59C 109.5 . . C58 C60 H60A 109.5 . . C58 C60 H60B 109.5 . . H60A C60 H60B 109.5 . . C58 C60 H60C 109.5 . . H60A C60 H60C 109.5 . . H60B C60 H60C 109.5 . . C66 C61 C62 117.4(2) . . C66 C61 Si5 126.16(17) . . C62 C61 Si5 116.46(17) . . C63 C62 C61 119.9(2) . . C63 C62 C67 117.0(2) . . C61 C62 C67 123.1(2) . . C64 C63 C62 122.8(2) . . C64 C63 H63 118.6 . . C62 C63 H63 118.6 . . C63 C64 C65 117.3(2) . . C63 C64 C70 121.1(3) . . C65 C64 C70 121.6(3) . . C64 C65 C66 122.3(2) . . C64 C65 H65 118.9 . . C66 C65 H65 118.9 . . C65 C66 C61 120.3(2) . . C65 C66 C73 116.8(2) . . C61 C66 C73 122.9(2) . . C62 C67 C68 112.3(2) . . C62 C67 C69 110.9(2) . . C68 C67 C69 111.3(2) . . C62 C67 H67 107.3 . . C68 C67 H67 107.3 . . C69 C67 H67 107.3 . . C67 C68 H68A 109.5 . . C67 C68 H68B 109.5 . . H68A C68 H68B 109.5 . . C67 C68 H68C 109.5 . . H68A C68 H68C 109.5 . . H68B C68 H68C 109.5 . . C67 C69 H69A 109.5 . . C67 C69 H69B 109.5 . . H69A C69 H69B 109.5 . . C67 C69 H69C 109.5 . . H69A C69 H69C 109.5 . . H69B C69 H69C 109.5 . . C64 C70 C72 112.5(3) . . C64 C70 C71 110.7(3) . . C72 C70 C71 110.0(3) . . C64 C70 H70 107.8 . . C72 C70 H70 107.8 . . C71 C70 H70 107.8 . . C70 C71 H71A 109.5 . . C70 C71 H71B 109.5 . . H71A C71 H71B 109.5 . . C70 C71 H71C 109.5 . . H71A C71 H71C 109.5 . . H71B C71 H71C 109.5 . . C70 C72 H72A 109.5 . . C70 C72 H72B 109.5 . . H72A C72 H72B 109.5 . . C70 C72 H72C 109.5 . . H72A C72 H72C 109.5 . . H72B C72 H72C 109.5 . . C74 C73 C66 110.9(2) . . C74 C73 C75 110.1(2) . . C66 C73 C75 112.5(2) . . C74 C73 H73 107.7 . . C66 C73 H73 107.7 . . C75 C73 H73 107.7 . . C73 C74 H74A 109.5 . . C73 C74 H74B 109.5 . . H74A C74 H74B 109.5 . . C73 C74 H74C 109.5 . . H74A C74 H74C 109.5 . . H74B C74 H74C 109.5 . . C73 C75 H75A 109.5 . . C73 C75 H75B 109.5 . . H75A C75 H75B 109.5 . . C73 C75 H75C 109.5 . . H75A C75 H75C 109.5 . . H75B C75 H75C 109.5 . . O Li B 130.4(3) . . O Li B 124.5(3) . 3_565 B Li B 104.9(2) . 3_565 O Li Li 175.2(4) . 3_565 B Li Li 52.82(18) . 3_565 B Li Li 52.10(18) 3_565 3_565 O Li H2 135.6(9) . . B Li H2 29.5(8) . . B Li H2 93.9(9) 3_565 . Li Li H2 49.1(8) 3_565 . O Li H3 108.3(11) . . B Li H3 30.5(10) . . B Li H3 120.0(11) 3_565 . Li Li H3 73.1(10) 3_565 . H2 Li H3 59.4(13) . . C76 O C79 108.1(3) . . C76 O Li 128.2(3) . . C79 O Li 122.7(3) . . O C76 C77B 100.5(9) . . O C76 C77A 105.7(3) . . O C76 H76A 110.6 . . C77A C76 H76A 110.6 . . O C76 H76B 110.6 . . C77A C76 H76B 110.6 . . H76A C76 H76B 108.7 . . O C76 H76C 111.7 . . C77B C76 H76C 111.7 . . O C76 H76D 111.7 . . C77B C76 H76D 111.7 . . H76C C76 H76D 109.4 . . C78 C77A C76 101.0(4) . . C78 C77A H77A 111.6 . . C76 C77A H77A 111.6 . . C78 C77A H77B 111.6 . . C76 C77A H77B 111.6 . . H77A C77A H77B 109.4 . . C78 C77B C76 112.3(13) . . C78 C77B H77C 109.1 . . C76 C77B H77C 109.1 . . C78 C77B H77D 109.1 . . C76 C77B H77D 109.1 . . H77C C77B H77D 107.9 . . C77B C78 C79 105.2(9) . . C77A C78 C79 103.8(4) . . C77A C78 H78A 111.0 . . C79 C78 H78A 111.0 . . C77A C78 H78B 111.0 . . C79 C78 H78B 111.0 . . H78A C78 H78B 109.0 . . C77B C78 H78C 110.7 . . C79 C78 H78C 110.7 . . C77B C78 H78D 110.7 . . C79 C78 H78D 110.7 . . H78C C78 H78D 108.8 . . O C79 C78 106.3(3) . . O C79 H79A 110.5 . . C78 C79 H79A 110.5 . . O C79 H79B 110.5 . . C78 C79 H79B 110.5 . . H79A C79 H79B 108.7 . . C81_1 C80_1 C85_1 120.0 . . C81_1 C80_1 H80_1 120.0 . . C85_1 C80_1 H80_1 120.0 . . C80_1 C81_1 C82_1 120.0 . . C80_1 C81_1 H81_1 120.0 . . C82_1 C81_1 H81_1 120.0 . . C83_1 C82_1 C81_1 120.0 . . C83_1 C82_1 H82_1 120.0 . . C81_1 C82_1 H82_1 120.0 . . C82_1 C83_1 C84_1 120.0 . . C82_1 C83_1 H83_1 120.0 . . C84_1 C83_1 H83_1 120.0 . . C85_1 C84_1 C83_1 120.0 . . C85_1 C84_1 H84_1 120.0 . . C83_1 C84_1 H84_1 120.0 . . C84_1 C85_1 C80_1 120.0 . . C84_1 C85_1 H85_1 120.0 . . C80_1 C85_1 H85_1 120.0 . . C87_2 C86_2 C91_2 120.0 . . C87_2 C86_2 H86_2 120.0 . . C91_2 C86_2 H86_2 120.0 . . C88_2 C87_2 C86_2 120.0 . . C88_2 C87_2 H87_2 120.0 . . C86_2 C87_2 H87_2 120.0 . . C87_2 C88_2 C89_2 120.0 . . C87_2 C88_2 H88_2 120.0 . . C89_2 C88_2 H88_2 120.0 . . C88_2 C89_2 C90_2 120.0 . . C88_2 C89_2 H89_2 120.0 . . C90_2 C89_2 H89_2 120.0 . . C89_2 C90_2 C91_2 120.0 . . C89_2 C90_2 H90_2 120.0 . . C91_2 C90_2 H90_2 120.0 . . C90_2 C91_2 C86_2 120.0 . . C90_2 C91_2 H91_2 120.0 . . C86_2 C91_2 H91_2 120.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Si1 Si4 2.3193(9) . Si1 Si6 2.3598(9) . Si1 Si2 2.3991(8) . Si1 Si3 2.6024(8) . Si2 C31 1.918(2) . Si2 B 2.024(3) . Si2 Si3 2.3501(9) . Si3 Si6 2.3289(9) . Si3 Si4 2.3615(8) . Si4 C1 1.904(2) . Si4 Si5 2.3807(9) . Si5 C61 1.923(2) . Si5 C46 1.927(2) . Si5 Si6 2.3752(9) . Si6 C16 1.903(2) . B Li 2.401(6) . B Li 2.425(6) 3_565 B H1 1.11(3) . B H2 1.18(3) . B H3 1.23(3) . C1 C2 1.410(3) . C1 C6 1.419(3) . C2 C3 1.398(3) . C2 C7 1.523(3) . C3 C4 1.382(4) . C3 H4 0.9500 . C4 C5 1.381(4) . C4 C10 1.520(3) . C5 C6 1.393(3) . C5 H5 0.9500 . C6 C13 1.514(3) . C7 C8 1.524(4) . C7 C9 1.532(4) . C7 H7 1.0000 . C8 H8A 0.9800 . C8 H8B 0.9800 . C8 H8C 0.9800 . C9 H9A 0.9800 . C9 H9B 0.9800 . C9 H9C 0.9800 . C10 C11 1.517(4) . C10 C12 1.519(4) . C10 H10 1.0000 . C11 H11A 0.9800 . C11 H11B 0.9800 . C11 H11C 0.9800 . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . C13 C14 1.530(4) . C13 C15 1.528(4) . C13 H13 1.0000 . C14 H14A 0.9800 . C14 H14B 0.9800 . C14 H14C 0.9800 . C15 H15A 0.9800 . C15 H15B 0.9800 . C15 H15C 0.9800 . C16 C21 1.406(3) . C16 C17 1.421(3) . C17 C18 1.391(3) . C17 C22 1.522(3) . C18 C19 1.385(4) . C18 H18 0.9500 . C19 C20 1.386(3) . C19 C25 1.516(4) . C20 C21 1.389(3) . C20 H20 0.9500 . C21 C28 1.524(3) . C22 C24 1.524(4) . C22 C23 1.537(4) . C22 H22 1.0000 . C23 H23A 0.9800 . C23 H23B 0.9800 . C23 H23C 0.9800 . C24 H24A 0.9800 . C24 H24B 0.9800 . C24 H24C 0.9800 . C25 C26 1.523(5) . C25 C27 1.523(5) . C25 H25 1.0000 . C26 H26A 0.9800 . C26 H26B 0.9800 . C26 H26C 0.9800 . C27 H27A 0.9800 . C27 H27B 0.9800 . C27 H27C 0.9800 . C28 C29 1.510(4) . C28 C30 1.519(4) . C28 H28 1.0000 . C29 H29A 0.9800 . C29 H29B 0.9800 . C29 H29C 0.9800 . C30 H30A 0.9800 . C30 H30B 0.9800 . C30 H30C 0.9800 . C31 C32 1.413(3) . C31 C36 1.422(3) . C32 C33 1.401(3) . C32 C37 1.525(3) . C33 C34 1.382(3) . C33 H33 0.9500 . C34 C35 1.389(3) . C34 C40 1.517(3) . C35 C36 1.391(3) . C35 H35 0.9500 . C36 C43 1.523(3) . C37 C39 1.522(4) . C37 C38 1.528(4) . C37 H37 1.0000 . C38 H38A 0.9800 . C38 H38B 0.9800 . C38 H38C 0.9800 . C39 H39A 0.9800 . C39 H39B 0.9800 . C39 H39C 0.9800 . C40 C41 1.509(5) . C40 C42 1.529(5) . C40 H40 1.0000 . C41 H41A 0.9800 . C41 H41B 0.9800 . C41 H41C 0.9800 . C42 H42A 0.9800 . C42 H42B 0.9800 . C42 H42C 0.9800 . C43 C44 1.521(4) . C43 C45 1.523(3) . C43 H43 1.0000 . C44 H44A 0.9800 . C44 H44B 0.9800 . C44 H44C 0.9800 . C45 H45A 0.9800 . C45 H45B 0.9800 . C45 H45C 0.9800 . C46 C51 1.418(4) . C46 C47 1.422(3) . C47 C48 1.397(4) . C47 C52 1.515(4) . C48 C49 1.378(5) . C48 H48 0.9500 . C49 C50 1.384(5) . C49 C55 1.529(4) . C50 C51 1.390(4) . C50 H50 0.9500 . C51 C58 1.521(4) . C52 C53 1.531(4) . C52 C54 1.540(4) . C52 H52 1.0000 . C53 H53A 0.9800 . C53 H53B 0.9800 . C53 H53C 0.9800 . C54 H54A 0.9800 . C54 H54B 0.9800 . C54 H54C 0.9800 . C55 C56B 1.435(6) . C55 C56A 1.436(7) . C55 C57B 1.440(8) . C55 C57A 1.445(7) . C55 H55A 1.0000 . C55 H55B 1.0000 . C56A H56A 0.9800 . C56A H56B 0.9800 . C56A H56C 0.9800 . C57A H57A 0.9800 . C57A H57B 0.9800 . C57A H57C 0.9800 . C56B H56D 0.9800 . C56B H56E 0.9800 . C56B H56F 0.9800 . C57B H57D 0.9800 . C57B H57E 0.9800 . C57B H57F 0.9800 . C58 C60 1.532(4) . C58 C59 1.533(4) . C58 H58 1.0000 . C59 H59A 0.9800 . C59 H59B 0.9800 . C59 H59C 0.9800 . C60 H60A 0.9800 . C60 H60B 0.9800 . C60 H60C 0.9800 . C61 C66 1.412(3) . C61 C62 1.422(3) . C62 C63 1.395(3) . C62 C67 1.525(4) . C63 C64 1.377(4) . C63 H63 0.9500 . C64 C65 1.389(4) . C64 C70 1.524(4) . C65 C66 1.396(3) . C65 H65 0.9500 . C66 C73 1.525(3) . C67 C68 1.528(4) . C67 C69 1.529(4) . C67 H67 1.0000 . C68 H68A 0.9800 . C68 H68B 0.9800 . C68 H68C 0.9800 . C69 H69A 0.9800 . C69 H69B 0.9800 . C69 H69C 0.9800 . C70 C72 1.522(5) . C70 C71 1.526(5) . C70 H70 1.0000 . C71 H71A 0.9800 . C71 H71B 0.9800 . C71 H71C 0.9800 . C72 H72A 0.9800 . C72 H72B 0.9800 . C72 H72C 0.9800 . C73 C74 1.523(4) . C73 C75 1.532(4) . C73 H73 1.0000 . C74 H74A 0.9800 . C74 H74B 0.9800 . C74 H74C 0.9800 . C75 H75A 0.9800 . C75 H75B 0.9800 . C75 H75C 0.9800 . Li O 1.883(6) . Li B 2.424(6) 3_565 Li Li 2.940(11) 3_565 Li H2 2.11(3) . Li H3 1.94(3) . O C76 1.426(4) . O C79 1.454(4) . C76 C77B 1.528(19) . C76 C77A 1.522(6) . C76 H76A 0.9900 . C76 H76B 0.9900 . C76 H76C 0.9900 . C76 H76D 0.9900 . C77A C78 1.485(8) . C77A H77A 0.9900 . C77A H77B 0.9900 . C77B C78 1.26(2) . C77B H77C 0.9900 . C77B H77D 0.9900 . C78 C79 1.501(6) . C78 H78A 0.9900 . C78 H78B 0.9900 . C78 H78C 0.9900 . C78 H78D 0.9900 . C79 H79A 0.9900 . C79 H79B 0.9900 . C80_1 C81_1 1.3900 . C80_1 C85_1 1.3900 . C80_1 H80_1 0.9500 . C81_1 C82_1 1.3900 . C81_1 H81_1 0.9500 . C82_1 C83_1 1.3900 . C82_1 H82_1 0.9500 . C83_1 C84_1 1.3900 . C83_1 H83_1 0.9500 . C84_1 C85_1 1.3900 . C84_1 H84_1 0.9500 . C85_1 H85_1 0.9500 . C86_2 C87_2 1.3900 . C86_2 C91_2 1.3900 . C86_2 H86_2 0.9500 . C87_2 C88_2 1.3900 . C87_2 H87_2 0.9500 . C88_2 C89_2 1.3900 . C88_2 H88_2 0.9500 . C89_2 C90_2 1.3900 . C89_2 H89_2 0.9500 . C90_2 C91_2 1.3900 . C90_2 H90_2 0.9500 . C91_2 H91_2 0.9500 .