#------------------------------------------------------------------------------ #$Date: 2019-03-15 01:20:12 +0200 (Fri, 15 Mar 2019) $ #$Revision: 214124 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550746.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_1550746 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 'C82 H120 O Si6' _chemical_formula_sum 'C82 H120 O Si6' _chemical_formula_weight 1290.31 _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 geom _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 107.786(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.8229(6) _cell_length_b 28.6659(10) _cell_length_c 30.7990(12) _cell_measurement_reflns_used 9744 _cell_measurement_temperature 132(2) _cell_measurement_theta_max 27.69 _cell_measurement_theta_min 2.24 _cell_volume 15824.1(10) _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 132(2) _diffrn_measured_fraction_theta_full 0.999 _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 0.0485 _diffrn_reflns_av_unetI/netI 0.0551 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 152878 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.929 _diffrn_reflns_theta_min 0.993 _exptl_absorpt_coefficient_mu 0.147 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.083 _exptl_crystal_description block _exptl_crystal_F_000 5632 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.672 _exptl_crystal_size_mid 0.453 _exptl_crystal_size_min 0.385 _refine_diff_density_max 0.801 _refine_diff_density_min -0.476 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1743 _refine_ls_number_reflns 37861 _refine_ls_number_restraints 192 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.1038 _refine_ls_R_factor_gt 0.0648 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+20.6860P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1395 _refine_ls_wR_factor_ref 0.1598 _reflns_Friedel_coverage 0.000 _reflns_number_gt 26157 _reflns_number_total 37861 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8sc05591b2.cif _cod_data_source_block sh3716 _cod_database_code 1550746 _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 0.908 _shelx_estimated_absorpt_t_max 0.946 _shelxl_version_number 2014/6 _shelx_res_file ; TITL sh3716 in P2(1)/c CELL 0.71073 18.8229 28.6659 30.7990 90.000 107.786 90.000 ZERR 8.000 0.0006 0.0010 0.0012 0.000 0.002 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H O Si UNIT 656 960 8 48 L.S. 6 BOND $H FMAP 2 PLAN -5 ACTA SIZE 0.385 0.453 0.672 TEMP -140.500 WGHT 0.048500 20.686001 FVAR 0.12317 0.50160 0.21438 0.51011 0.40190 0.64583 SI1 4 -0.025995 0.766375 0.738019 11.00000 0.01811 0.02010 = 0.01731 0.00088 0.00556 -0.00229 SI2 4 0.094902 0.746904 0.787580 11.00000 0.01875 0.01798 = 0.01537 0.00160 0.00315 -0.00286 SI3 4 0.098373 0.769180 0.714196 11.00000 0.01628 0.01824 = 0.01692 0.00115 0.00371 -0.00252 SI4 4 0.012570 0.830804 0.705227 11.00000 0.02047 0.01588 = 0.01746 -0.00104 0.00450 -0.00158 SI5 4 -0.049678 0.810027 0.629371 11.00000 0.01718 0.01515 = 0.01560 0.00109 0.00420 0.00049 SI6 4 -0.016340 0.737739 0.668342 11.00000 0.01593 0.01439 = 0.01662 0.00105 0.00393 -0.00181 O1 3 0.051909 0.921557 0.698980 11.00000 0.05525 0.03161 = 0.05077 0.00393 0.01731 -0.01022 C1 1 0.023316 0.896739 0.721338 11.00000 0.02809 0.02562 = 0.03203 -0.00185 0.00392 -0.00398 C2 1 -0.010504 0.918077 0.754669 11.00000 0.03001 0.03244 = 0.04651 -0.01624 0.00596 -0.00339 C3 1 -0.033672 0.964921 0.748855 11.00000 0.04856 0.03954 = 0.07505 -0.02134 0.01017 0.00101 AFIX 43 H3 2 -0.027263 0.982590 0.724224 11.00000 -1.20000 AFIX 0 C4 1 -0.065597 0.985104 0.778855 11.00000 0.05850 0.05422 = 0.11101 -0.04304 0.01720 0.00652 AFIX 43 H4 2 -0.081837 1.016635 0.774910 11.00000 -1.20000 AFIX 0 C5 1 -0.073957 0.958871 0.815178 11.00000 0.06345 0.09795 = 0.11025 -0.06899 0.04277 -0.01563 AFIX 43 H5 2 -0.095809 0.972675 0.836092 11.00000 -1.20000 AFIX 0 C6 1 -0.050783 0.913244 0.820849 11.00000 0.06751 0.09088 = 0.07870 -0.03916 0.04494 -0.01383 AFIX 43 H6 2 -0.056532 0.895827 0.845803 11.00000 -1.20000 AFIX 0 C7 1 -0.019612 0.892585 0.791129 11.00000 0.05386 0.05091 = 0.05055 -0.01698 0.02275 -0.00556 AFIX 43 H7 2 -0.004160 0.860913 0.795275 11.00000 -1.20000 AFIX 0 C8 1 -0.050165 0.676828 0.648306 11.00000 0.01807 0.01557 = 0.01652 0.00164 0.00218 -0.00227 C9 1 -0.126014 0.665726 0.642733 11.00000 0.01722 0.02049 = 0.02335 0.00265 0.00346 -0.00166 C10 1 -0.150505 0.619958 0.632650 11.00000 0.01636 0.02399 = 0.03028 0.00117 -0.00032 -0.00617 AFIX 43 H10 2 -0.201378 0.612856 0.628744 11.00000 -1.20000 AFIX 0 C11 1 -0.103298 0.584413 0.628112 11.00000 0.02457 0.01843 = 0.03080 0.00116 -0.00086 -0.00375 C12 1 -0.030265 0.596060 0.631644 11.00000 0.02474 0.01558 = 0.03068 -0.00057 0.00275 0.00084 AFIX 43 H12 2 0.002259 0.572371 0.627370 11.00000 -1.20000 AFIX 0 C13 1 -0.002880 0.641325 0.641251 11.00000 0.01744 0.01933 = 0.01994 0.00154 0.00121 -0.00127 C14 1 -0.182592 0.701204 0.648898 11.00000 0.01835 0.02053 = 0.04034 0.00051 0.01058 -0.00170 AFIX 13 H14 2 -0.159635 0.732883 0.650664 11.00000 -1.20000 AFIX 0 C15 1 -0.255510 0.701463 0.609228 11.00000 0.01869 0.02897 = 0.05289 0.00566 0.00642 0.00003 AFIX 137 H15A 2 -0.244253 0.705557 0.580427 11.00000 -1.50000 H15B 2 -0.287181 0.727191 0.613283 11.00000 -1.50000 H15C 2 -0.281691 0.671805 0.608627 11.00000 -1.50000 AFIX 0 C16 1 -0.199578 0.692431 0.693831 11.00000 0.02969 0.03471 = 0.04972 -0.00256 0.02056 -0.00606 AFIX 137 H16A 2 -0.219587 0.660851 0.693690 11.00000 -1.50000 H16B 2 -0.236390 0.715223 0.697134 11.00000 -1.50000 H16C 2 -0.153612 0.695613 0.719388 11.00000 -1.50000 AFIX 0 C17 1 -0.129977 0.534224 0.620804 11.00000 0.02633 0.01737 = 0.05584 -0.00187 -0.00163 -0.00508 AFIX 13 H17 2 -0.089208 0.515241 0.615031 11.00000 -1.20000 AFIX 0 C18 1 -0.199005 0.529180 0.579494 11.00000 0.04255 0.03160 = 0.04532 -0.00745 0.00020 -0.01284 AFIX 137 H18A 2 -0.240208 0.547041 0.584498 11.00000 -1.50000 H18B 2 -0.213050 0.496199 0.575048 11.00000 -1.50000 H18C 2 -0.188189 0.541054 0.552347 11.00000 -1.50000 AFIX 0 C19 1 -0.144719 0.514836 0.663220 11.00000 0.06240 0.03517 = 0.06199 0.01944 -0.01334 -0.02413 AFIX 137 H19A 2 -0.099458 0.517674 0.689325 11.00000 -1.50000 H19B 2 -0.158902 0.481905 0.658357 11.00000 -1.50000 H19C 2 -0.185293 0.532437 0.669304 11.00000 -1.50000 AFIX 0 C20 1 0.078411 0.650187 0.644792 11.00000 0.01924 0.01398 = 0.03334 -0.00056 0.00786 0.00029 AFIX 13 H20 2 0.084788 0.684624 0.642366 11.00000 -1.20000 AFIX 0 C21 1 0.130804 0.634567 0.690989 11.00000 0.01935 0.03925 = 0.03704 -0.00213 0.00193 -0.00010 AFIX 137 H21A 2 0.118418 0.651381 0.715427 11.00000 -1.50000 H21B 2 0.182507 0.641352 0.692438 11.00000 -1.50000 H21C 2 0.125052 0.600960 0.694697 11.00000 -1.50000 AFIX 0 C22 1 0.100393 0.627138 0.605937 11.00000 0.02723 0.02625 = 0.04168 -0.00085 0.01181 0.00225 AFIX 137 H22A 2 0.102172 0.593214 0.610076 11.00000 -1.50000 H22B 2 0.149608 0.638464 0.606120 11.00000 -1.50000 H22C 2 0.063476 0.634975 0.576736 11.00000 -1.50000 AFIX 0 C23 1 0.125807 0.790644 0.836872 11.00000 0.02201 0.02053 = 0.01604 0.00127 0.00180 -0.00006 C24 1 0.092662 0.785500 0.872182 11.00000 0.02486 0.02800 = 0.02386 0.00036 0.00736 -0.00329 C25 1 0.108516 0.816789 0.908565 11.00000 0.03499 0.03746 = 0.02428 -0.00506 0.01294 -0.00583 AFIX 43 H25 2 0.085495 0.812402 0.931750 11.00000 -1.20000 AFIX 0 C26 1 0.156724 0.854036 0.911974 11.00000 0.03189 0.02967 = 0.02523 -0.00699 0.00578 -0.00131 C27 1 0.189633 0.858688 0.877808 11.00000 0.02896 0.02285 = 0.02854 -0.00357 0.00579 -0.00601 AFIX 43 H27 2 0.223375 0.883812 0.879746 11.00000 -1.20000 AFIX 0 C28 1 0.176045 0.828462 0.840505 11.00000 0.02203 0.02036 = 0.02056 0.00329 0.00390 0.00013 RIGU C29 > C31b SADI .01 C29 c30 c29 c31a C29 c31b C29 1 0.040511 0.745388 0.873638 11.00000 0.05167 0.03903 = 0.02816 -0.00987 0.02196 -0.02290 PART 1 AFIX 13 H29A 2 0.027636 0.728021 0.844091 21.00000 -1.20000 AFIX 13 PART 2 H29B 2 0.034928 0.727205 0.845078 -21.00000 -1.20000 AFIX 0 PART 0 C30 1 0.078483 0.712003 0.912687 11.00000 0.12718 0.05824 = 0.02948 0.00467 0.01337 -0.04896 AFIX 137 H30A 2 0.092630 0.729104 0.941622 11.00000 -1.50000 H30B 2 0.123206 0.698722 0.907535 11.00000 -1.50000 H30C 2 0.043898 0.686832 0.913880 11.00000 -1.50000 AFIX 0 SIMU .005 C31a C31b PART 1 C31A 1 -0.031248 0.758993 0.883702 21.00000 0.06434 0.07544 = 0.06314 -0.02461 0.05063 -0.03766 AFIX 33 H31A 2 -0.060916 0.730949 0.883919 21.00000 -1.50000 H31B 2 -0.018876 0.774290 0.913542 21.00000 -1.50000 H31C 2 -0.060040 0.780476 0.860109 21.00000 -1.50000 AFIX 0 PART 2 C31B 1 -0.037378 0.766249 0.868083 -21.00000 0.05671 0.07068 = 0.06486 -0.03110 0.04487 -0.02845 AFIX 33 H31D 2 -0.072253 0.741121 0.868895 -21.00000 -1.50000 H31E 2 -0.034203 0.788210 0.892991 -21.00000 -1.50000 H31F 2 -0.055124 0.782658 0.838837 -21.00000 -1.50000 AFIX 0 PART 0 C32 1 0.170834 0.889164 0.950611 11.00000 0.04616 0.03387 = 0.03372 -0.01302 0.01428 -0.00917 AFIX 13 H32 2 0.215544 0.908002 0.950602 11.00000 -1.20000 AFIX 0 C33 1 0.187106 0.866615 0.997295 11.00000 0.14533 0.05989 = 0.03042 -0.01852 0.01334 -0.01501 AFIX 137 H33A 2 0.198961 0.890860 1.020854 11.00000 -1.50000 H33B 2 0.229637 0.845357 1.002342 11.00000 -1.50000 H33C 2 0.143212 0.849089 0.998790 11.00000 -1.50000 AFIX 0 C34 1 0.105194 0.922252 0.942068 11.00000 0.06098 0.04286 = 0.08068 -0.02928 0.02750 -0.00429 AFIX 137 H34A 2 0.095877 0.936890 0.912090 11.00000 -1.50000 H34B 2 0.116459 0.946409 0.965711 11.00000 -1.50000 H34C 2 0.060799 0.904853 0.942879 11.00000 -1.50000 AFIX 0 C35 1 0.217643 0.840051 0.806537 11.00000 0.03699 0.02778 = 0.01936 -0.00527 0.00731 -0.01606 AFIX 13 H35 2 0.201767 0.817319 0.780743 11.00000 -1.20000 AFIX 0 C36 1 0.197520 0.889368 0.787122 11.00000 0.04573 0.04172 = 0.03529 0.01428 -0.00516 -0.02142 AFIX 137 H36A 2 0.217981 0.912436 0.811183 11.00000 -1.50000 H36B 2 0.143133 0.892616 0.775707 11.00000 -1.50000 H36C 2 0.218612 0.894503 0.762095 11.00000 -1.50000 AFIX 0 C37 1 0.302346 0.836524 0.827487 11.00000 0.03668 0.02933 = 0.04797 -0.00707 0.02055 -0.00910 AFIX 137 H37A 2 0.319413 0.859796 0.851759 11.00000 -1.50000 H37B 2 0.326353 0.842273 0.803886 11.00000 -1.50000 H37C 2 0.315536 0.805242 0.840237 11.00000 -1.50000 AFIX 0 C38 1 0.126040 0.684619 0.806960 11.00000 0.02461 0.01801 = 0.01647 0.00049 0.00646 -0.00169 C39 1 0.078203 0.646090 0.806520 11.00000 0.02476 0.02294 = 0.01792 0.00243 0.00578 -0.00417 C40 1 0.109221 0.602804 0.823094 11.00000 0.02908 0.02254 = 0.03613 0.00676 0.01120 -0.00647 AFIX 43 H40 2 0.076527 0.577697 0.823574 11.00000 -1.20000 AFIX 0 C41 1 0.185112 0.594942 0.838765 11.00000 0.03278 0.02368 = 0.05059 0.01077 0.01424 0.00106 C42 1 0.231342 0.632403 0.838331 11.00000 0.02280 0.02750 = 0.05600 0.01190 0.01069 0.00129 AFIX 43 H42 2 0.283819 0.627768 0.848586 11.00000 -1.20000 AFIX 0 C43 1 0.203951 0.676431 0.823497 11.00000 0.02326 0.02199 = 0.02686 0.00333 0.00735 -0.00155 C44 1 -0.006487 0.646788 0.787736 11.00000 0.02526 0.02290 = 0.03808 0.00950 -0.00035 -0.00617 AFIX 13 H44 2 -0.022369 0.678635 0.775273 11.00000 -1.20000 AFIX 0 C45 1 -0.044529 0.635937 0.823908 11.00000 0.03309 0.04369 = 0.06282 -0.00921 0.02116 -0.01274 AFIX 137 H45A 2 -0.030070 0.604649 0.836284 11.00000 -1.50000 H45B 2 -0.098794 0.637264 0.810079 11.00000 -1.50000 H45C 2 -0.029104 0.658943 0.848545 11.00000 -1.50000 AFIX 0 C46 1 -0.034354 0.611469 0.749006 11.00000 0.04943 0.04667 = 0.02801 0.00631 -0.00394 -0.02604 AFIX 137 H46A 2 -0.009902 0.617317 0.725637 11.00000 -1.50000 H46B 2 -0.088482 0.614655 0.735515 11.00000 -1.50000 H46C 2 -0.022529 0.579812 0.761060 11.00000 -1.50000 AFIX 0 C47 1 0.216733 0.546927 0.855448 11.00000 0.03445 0.02785 = 0.09213 0.02372 0.01854 0.00277 AFIX 13 H47 2 0.173744 0.524938 0.850501 11.00000 -1.20000 AFIX 0 C48 1 0.257775 0.547853 0.905980 11.00000 0.12268 0.06372 = 0.10000 0.05064 0.01727 0.02432 AFIX 137 H48A 2 0.300705 0.568896 0.911825 11.00000 -1.50000 H48B 2 0.275128 0.516346 0.916326 11.00000 -1.50000 H48C 2 0.224098 0.558918 0.922547 11.00000 -1.50000 AFIX 0 C49 1 0.265705 0.528954 0.828508 11.00000 0.06831 0.02576 = 0.15234 0.00683 0.05072 0.00481 AFIX 137 H49A 2 0.237241 0.528245 0.796035 11.00000 -1.50000 H49B 2 0.282766 0.497378 0.838777 11.00000 -1.50000 H49C 2 0.308956 0.549549 0.833192 11.00000 -1.50000 AFIX 0 C50 1 0.261730 0.714410 0.825125 11.00000 0.02221 0.01961 = 0.03821 0.00489 0.00432 -0.00170 AFIX 13 H50 2 0.234802 0.744953 0.819404 11.00000 -1.20000 AFIX 0 C51 1 0.319467 0.717124 0.871686 11.00000 0.06541 0.05571 = 0.06636 0.02608 -0.02809 -0.03421 AFIX 137 H51A 2 0.294985 0.725328 0.894523 11.00000 -1.50000 H51B 2 0.356574 0.740985 0.871337 11.00000 -1.50000 H51C 2 0.344220 0.686816 0.879341 11.00000 -1.50000 AFIX 0 C52 1 0.297925 0.707482 0.787594 11.00000 0.05121 0.03682 = 0.09973 -0.01293 0.05054 -0.01341 AFIX 137 H52A 2 0.324822 0.677721 0.792247 11.00000 -1.50000 H52B 2 0.332956 0.733029 0.788522 11.00000 -1.50000 H52C 2 0.259280 0.707241 0.757871 11.00000 -1.50000 AFIX 0 C53 1 -0.155024 0.814116 0.601193 11.00000 0.01739 0.01758 = 0.02072 0.00172 0.00437 -0.00086 C54 1 -0.184122 0.794889 0.557115 11.00000 0.02436 0.02309 = 0.02268 -0.00049 0.00418 0.00029 C55 1 -0.260000 0.799623 0.533168 11.00000 0.02725 0.03146 = 0.02145 -0.00173 -0.00080 -0.00122 AFIX 43 H55 2 -0.278415 0.786935 0.503327 11.00000 -1.20000 AFIX 0 C56 1 -0.308904 0.822167 0.551587 11.00000 0.02124 0.02556 = 0.03408 0.00261 0.00101 0.00041 C57 1 -0.280616 0.839688 0.595175 11.00000 0.01885 0.02543 = 0.03394 0.00023 0.00669 0.00355 AFIX 43 H57 2 -0.313971 0.854483 0.608570 11.00000 -1.20000 AFIX 0 C58 1 -0.205195 0.836743 0.620639 11.00000 0.02055 0.01841 = 0.02447 0.00099 0.00567 0.00006 C59 1 -0.135586 0.769950 0.532580 11.00000 0.02709 0.04506 = 0.02285 -0.01024 0.00298 0.00027 AFIX 13 H59 2 -0.084225 0.767287 0.554607 11.00000 -1.20000 AFIX 0 C60 1 -0.129941 0.799324 0.492230 11.00000 0.04193 0.08674 = 0.01897 -0.00096 0.00683 0.00687 AFIX 137 H60A 2 -0.179936 0.804166 0.470827 11.00000 -1.50000 H60B 2 -0.098847 0.783018 0.476711 11.00000 -1.50000 H60C 2 -0.107429 0.829584 0.503332 11.00000 -1.50000 AFIX 0 C61 1 -0.162665 0.720326 0.517094 11.00000 0.03809 0.05416 = 0.05785 -0.03340 0.01014 -0.00198 AFIX 137 H61A 2 -0.214248 0.721563 0.496975 11.00000 -1.50000 H61B 2 -0.160311 0.701131 0.543828 11.00000 -1.50000 H61C 2 -0.130701 0.706643 0.500605 11.00000 -1.50000 AFIX 0 RIGU C62 > C64b SADI .01 C62 C63 C62 C64a C62 C64b C62 1 -0.390922 0.829312 0.525293 11.00000 0.02020 0.04732 = 0.03669 -0.00173 -0.00363 0.00338 Part 1 AFIX 13 H62A 2 -0.409931 0.832679 0.552109 31.00000 -1.20000 AFIX 13 Part 2 H62B 2 -0.420960 0.823717 0.546547 -31.00000 -1.20000 AFIX 0 PART 0 C63 1 -0.403760 0.879175 0.508323 11.00000 0.04991 0.06808 = 0.11270 0.02787 -0.01668 0.01464 AFIX 137 H63A 2 -0.384476 0.900646 0.533995 11.00000 -1.50000 H63B 2 -0.457332 0.884533 0.494367 11.00000 -1.50000 H63C 2 -0.377771 0.884584 0.485636 11.00000 -1.50000 AFIX 0 SIMU .005 C64a C64b PART 1 C64A 1 -0.425589 0.782344 0.508931 31.00000 0.02182 0.06518 = 0.07312 -0.01831 -0.00737 -0.00021 AFIX 137 H64A 2 -0.396724 0.766742 0.491528 31.00000 -1.50000 H64B 2 -0.477061 0.786790 0.489417 31.00000 -1.50000 H64C 2 -0.425424 0.763092 0.535256 31.00000 -1.50000 AFIX 0 PART 2 C64B 1 -0.420588 0.798181 0.484302 -31.00000 0.03186 0.07837 = 0.06766 -0.02414 -0.01753 0.01136 AFIX 137 H64D 2 -0.397930 0.807002 0.460762 -31.00000 -1.50000 H64E 2 -0.474885 0.801654 0.472271 -31.00000 -1.50000 H64F 2 -0.408240 0.765644 0.493219 -31.00000 -1.50000 AFIX 0 PART 0 C65 1 -0.182250 0.858033 0.667994 11.00000 0.01764 0.02879 = 0.03030 -0.00569 0.00843 0.00240 AFIX 13 H65 2 -0.126476 0.858402 0.679197 11.00000 -1.20000 AFIX 0 C66 1 -0.208675 0.827882 0.701104 11.00000 0.03362 0.03421 = 0.02925 -0.00351 0.01066 0.00581 AFIX 137 H66A 2 -0.263333 0.827557 0.691679 11.00000 -1.50000 H66B 2 -0.189491 0.840819 0.731940 11.00000 -1.50000 H66C 2 -0.190113 0.795970 0.700885 11.00000 -1.50000 AFIX 0 C67 1 -0.208716 0.908535 0.668673 11.00000 0.03457 0.02785 = 0.04259 -0.00774 0.01238 0.00197 AFIX 137 H67A 2 -0.191458 0.927304 0.647268 11.00000 -1.50000 H67B 2 -0.188266 0.921326 0.699493 11.00000 -1.50000 H67C 2 -0.263342 0.909257 0.659691 11.00000 -1.50000 AFIX 0 C68 1 -0.003353 0.838038 0.588325 11.00000 0.02115 0.01700 = 0.01730 0.00195 0.00567 -0.00047 C69 1 -0.021480 0.885345 0.575409 11.00000 0.02516 0.02031 = 0.02663 0.00470 0.00866 0.00351 C70 1 0.007336 0.906455 0.543622 11.00000 0.03424 0.02035 = 0.03470 0.01086 0.01146 0.00500 AFIX 43 H70 2 -0.005426 0.937999 0.535382 11.00000 -1.20000 AFIX 0 C71 1 0.053754 0.883322 0.523600 11.00000 0.03307 0.02738 = 0.02546 0.00784 0.01210 -0.00082 C72 1 0.071619 0.837641 0.536377 11.00000 0.02852 0.02634 = 0.02352 0.00293 0.01112 0.00304 AFIX 43 H72 2 0.103682 0.821201 0.523150 11.00000 -1.20000 AFIX 0 C73 1 0.044403 0.814552 0.568040 11.00000 0.02149 0.02006 = 0.02053 0.00246 0.00507 0.00039 C74 1 -0.074894 0.914576 0.592716 11.00000 0.03531 0.01988 = 0.04244 0.00799 0.01985 0.00593 AFIX 13 H74 2 -0.084041 0.897837 0.618993 11.00000 -1.20000 AFIX 0 C75 1 -0.150041 0.920801 0.555413 11.00000 0.04152 0.03666 = 0.05919 0.02146 0.02248 0.01977 AFIX 137 H75A 2 -0.142035 0.936628 0.529091 11.00000 -1.50000 H75B 2 -0.183434 0.939591 0.567318 11.00000 -1.50000 H75C 2 -0.172595 0.890158 0.546034 11.00000 -1.50000 AFIX 0 C76 1 -0.043411 0.962924 0.609016 11.00000 0.06199 0.02466 = 0.06241 0.00041 0.03430 0.00588 AFIX 137 H76A 2 0.005298 0.959594 0.632229 11.00000 -1.50000 H76B 2 -0.077682 0.979380 0.622115 11.00000 -1.50000 H76C 2 -0.037691 0.980756 0.583142 11.00000 -1.50000 AFIX 0 C77 1 0.082806 0.906478 0.487891 11.00000 0.04705 0.03004 = 0.03576 0.01236 0.02264 0.00530 AFIX 13 H77 2 0.113613 0.882875 0.477824 11.00000 -1.20000 AFIX 0 C78 1 0.018402 0.920060 0.446210 11.00000 0.07302 0.04285 = 0.03294 0.01063 0.01801 0.00132 AFIX 137 H78A 2 -0.013767 0.892901 0.435407 11.00000 -1.50000 H78B 2 0.038154 0.930944 0.422010 11.00000 -1.50000 H78C 2 -0.010632 0.945076 0.454385 11.00000 -1.50000 AFIX 0 C79 1 0.133122 0.947764 0.507436 11.00000 0.06107 0.04708 = 0.04595 0.00831 0.02863 -0.01459 AFIX 137 H79A 2 0.104428 0.971703 0.517481 11.00000 -1.50000 H79B 2 0.152661 0.960796 0.483953 11.00000 -1.50000 H79C 2 0.174707 0.937405 0.533471 11.00000 -1.50000 AFIX 0 C80 1 0.069460 0.764153 0.578327 11.00000 0.02724 0.01899 = 0.02622 0.00281 0.01385 0.00221 AFIX 13 H80 2 0.039169 0.750104 0.596599 11.00000 -1.20000 AFIX 0 C81 1 0.057072 0.734589 0.534952 11.00000 0.05682 0.02769 = 0.03925 -0.00392 0.02568 0.00240 AFIX 137 H81A 2 0.004863 0.737129 0.516053 11.00000 -1.50000 H81B 2 0.068836 0.701894 0.543436 11.00000 -1.50000 H81C 2 0.089625 0.745913 0.517738 11.00000 -1.50000 AFIX 0 C82 1 0.151375 0.762483 0.607313 11.00000 0.02455 0.02937 = 0.04607 0.01001 0.01623 0.00712 AFIX 137 H82A 2 0.182499 0.775349 0.589864 11.00000 -1.50000 H82B 2 0.165909 0.730074 0.615593 11.00000 -1.50000 H82C 2 0.158242 0.780957 0.635068 11.00000 -1.50000 AFIX 0 SI7 4 0.602834 0.461600 0.739530 11.00000 0.01706 0.02042 = 0.02356 0.00414 0.00737 0.00280 SI8 4 0.603542 0.486786 0.812711 11.00000 0.02210 0.01740 = 0.02526 0.00046 0.00875 0.00001 SI9 4 0.480854 0.468725 0.765271 11.00000 0.01986 0.01877 = 0.02613 0.00304 0.01027 0.00149 SI10 4 0.514499 0.401957 0.733458 11.00000 0.02083 0.01655 = 0.01974 0.00402 0.00411 0.00243 SI11 4 0.451938 0.421868 0.657211 11.00000 0.01725 0.02445 = 0.01926 0.00470 0.00500 0.00508 SI12 4 0.489006 0.494509 0.694590 11.00000 0.01798 0.01844 = 0.02698 0.00748 0.00934 0.00489 O2 3 0.552060 0.309968 0.732847 11.00000 0.05770 0.02613 = 0.05138 -0.00197 0.01522 0.00868 C83 1 0.523501 0.337148 0.753136 11.00000 0.03082 0.02053 = 0.03203 0.00154 -0.00093 0.00152 C84 1 0.488292 0.319831 0.787491 11.00000 0.02430 0.02713 = 0.03821 0.01272 -0.00032 -0.00028 C85 1 0.483946 0.347474 0.823495 11.00000 0.04247 0.03729 = 0.04621 0.00997 0.01459 -0.00846 AFIX 43 H85 2 0.503521 0.378265 0.826559 11.00000 -1.20000 AFIX 0 C86 1 0.451384 0.330687 0.855033 11.00000 0.05254 0.06123 = 0.05797 0.01046 0.02571 -0.00593 AFIX 43 H86 2 0.450124 0.349589 0.880123 11.00000 -1.20000 AFIX 0 C87 1 0.420761 0.286573 0.850105 11.00000 0.04339 0.06161 = 0.07498 0.02833 0.02264 -0.00380 AFIX 43 H87 2 0.397858 0.275295 0.871590 11.00000 -1.20000 AFIX 0 C88 1 0.423307 0.258755 0.814023 11.00000 0.03652 0.03712 = 0.08508 0.02840 0.00821 -0.00801 AFIX 43 H88 2 0.401254 0.228624 0.810398 11.00000 -1.20000 AFIX 0 C89 1 0.458144 0.274743 0.782880 11.00000 0.04110 0.03072 = 0.06128 0.01207 0.00245 -0.00280 AFIX 43 H89 2 0.461422 0.255176 0.758670 11.00000 -1.20000 AFIX 0 C90 1 0.457140 0.555376 0.673835 11.00000 0.02239 0.02137 = 0.03179 0.00940 0.01130 0.00526 C91 1 0.381881 0.567389 0.669199 11.00000 0.02222 0.02109 = 0.04126 0.00653 0.01262 0.00489 C92 1 0.358556 0.613332 0.658478 11.00000 0.02399 0.02562 = 0.04222 0.00885 0.01177 0.00796 AFIX 43 H92 2 0.308358 0.621285 0.655687 11.00000 -1.20000 AFIX 0 C93 1 0.405740 0.647831 0.651740 11.00000 0.03398 0.02053 = 0.03462 0.00841 0.01042 0.00747 C94 1 0.477896 0.635286 0.654831 11.00000 0.02908 0.02154 = 0.03614 0.00644 0.01285 -0.00087 AFIX 43 H94 2 0.510629 0.658365 0.649665 11.00000 -1.20000 AFIX 0 C95 1 0.504563 0.589838 0.665291 11.00000 0.02482 0.02387 = 0.02817 0.00924 0.00788 0.00234 C96 1 0.324816 0.532894 0.676362 11.00000 0.02200 0.02059 = 0.06464 0.01075 0.01808 0.00802 AFIX 13 H96 2 0.346297 0.500860 0.677369 11.00000 -1.20000 AFIX 0 C97 1 0.251022 0.533859 0.637833 11.00000 0.02228 0.03029 = 0.08741 0.00475 0.01823 0.00491 AFIX 137 H97A 2 0.225128 0.563295 0.638894 11.00000 -1.50000 H97B 2 0.219771 0.507698 0.641424 11.00000 -1.50000 H97C 2 0.260804 0.531202 0.608451 11.00000 -1.50000 AFIX 0 C98 1 0.309208 0.541252 0.721669 11.00000 0.03984 0.03222 = 0.07533 0.01359 0.03701 0.00920 AFIX 137 H98A 2 0.355378 0.537129 0.746896 11.00000 -1.50000 H98B 2 0.271711 0.518901 0.724843 11.00000 -1.50000 H98C 2 0.290540 0.573081 0.722286 11.00000 -1.50000 AFIX 0 C99 1 0.378674 0.697607 0.640943 11.00000 0.03818 0.01869 = 0.05766 0.01074 0.01746 0.00644 AFIX 13 H99 2 0.421822 0.716698 0.638606 11.00000 -1.20000 AFIX 0 C100 1 0.317943 0.699989 0.595083 11.00000 0.04868 0.04076 = 0.05892 0.02427 0.02151 0.01948 AFIX 137 H10A 2 0.337013 0.687153 0.571320 11.00000 -1.50000 H10B 2 0.303105 0.732551 0.587905 11.00000 -1.50000 H10C 2 0.274635 0.681798 0.596517 11.00000 -1.50000 AFIX 0 C101 1 0.352239 0.718309 0.678773 11.00000 0.06796 0.03000 = 0.06735 -0.00248 0.02449 0.01183 AFIX 137 H10D 2 0.308568 0.701007 0.680977 11.00000 -1.50000 H10E 2 0.338777 0.751115 0.671927 11.00000 -1.50000 H10F 2 0.392333 0.716150 0.707799 11.00000 -1.50000 AFIX 0 C102 1 0.585569 0.580121 0.668894 11.00000 0.02630 0.02523 = 0.03848 0.01205 0.01508 0.00226 AFIX 13 H102 2 0.591247 0.545646 0.666254 11.00000 -1.20000 AFIX 0 C103 1 0.609596 0.603522 0.630639 11.00000 0.03793 0.05509 = 0.06659 0.02988 0.03139 0.01019 AFIX 137 H10G 2 0.614073 0.637257 0.635928 11.00000 -1.50000 H10H 2 0.572151 0.597339 0.601188 11.00000 -1.50000 H10I 2 0.657865 0.590873 0.630441 11.00000 -1.50000 AFIX 0 C104 1 0.637580 0.595351 0.715115 11.00000 0.02919 0.04050 = 0.05448 0.00705 0.00987 -0.00227 AFIX 137 H10J 2 0.633193 0.629114 0.718592 11.00000 -1.50000 H10K 2 0.689155 0.587561 0.717057 11.00000 -1.50000 H10L 2 0.623827 0.579169 0.739410 11.00000 -1.50000 AFIX 0 C105 1 0.635509 0.550031 0.826332 11.00000 0.03119 0.02000 = 0.02581 -0.00004 0.00942 -0.00253 C106 1 0.587984 0.589009 0.824783 11.00000 0.03894 0.02200 = 0.03551 -0.00325 0.01787 -0.00023 C107 1 0.616798 0.634299 0.827267 11.00000 0.04860 0.02234 = 0.05121 -0.00614 0.02644 0.00014 AFIX 43 H107 2 0.584436 0.659856 0.826787 11.00000 -1.20000 AFIX 0 C108 1 0.689199 0.643297 0.830341 11.00000 0.05006 0.02363 = 0.04410 -0.01024 0.02066 -0.00710 C109 1 0.737211 0.605172 0.834126 11.00000 0.03613 0.03279 = 0.04391 -0.00744 0.01504 -0.01097 AFIX 43 H109 2 0.788489 0.610728 0.837850 11.00000 -1.20000 AFIX 0 C110 1 0.711926 0.559200 0.832589 11.00000 0.03405 0.02578 = 0.03505 -0.00339 0.01193 -0.00564 C111 1 0.505460 0.586568 0.820589 11.00000 0.03753 0.02431 = 0.04987 -0.00254 0.01887 0.00380 AFIX 13 H111 2 0.489293 0.553234 0.815805 11.00000 -1.20000 AFIX 0 C112 1 0.458171 0.615039 0.779826 11.00000 0.05123 0.03980 = 0.06192 -0.00133 0.01210 0.01716 AFIX 137 H11A 2 0.471972 0.648046 0.784437 11.00000 -1.50000 H11B 2 0.405228 0.611378 0.777128 11.00000 -1.50000 H11C 2 0.467093 0.603885 0.751865 11.00000 -1.50000 AFIX 0 C113 1 0.491455 0.603881 0.864162 11.00000 0.05403 0.03684 = 0.06122 -0.00324 0.03386 0.00473 AFIX 137 H11D 2 0.524123 0.587114 0.890448 11.00000 -1.50000 H11E 2 0.439238 0.598256 0.862266 11.00000 -1.50000 H11F 2 0.502018 0.637380 0.867729 11.00000 -1.50000 AFIX 0 C114 1 0.716665 0.693378 0.830105 11.00000 0.04923 0.02664 = 0.05573 -0.00853 0.02087 -0.00417 AFIX 13 H114 2 0.671884 0.714040 0.824037 11.00000 -1.20000 AFIX 0 C115 1 0.750610 0.702152 0.792897 11.00000 0.07338 0.02197 = 0.06676 0.00447 0.02925 -0.00241 AFIX 137 H11G 2 0.769126 0.734288 0.795036 11.00000 -1.50000 H11H 2 0.712859 0.697463 0.763249 11.00000 -1.50000 H11I 2 0.792112 0.680461 0.795999 11.00000 -1.50000 AFIX 0 C116 1 0.767185 0.706443 0.875170 11.00000 0.10181 0.05173 = 0.04802 0.00278 -0.00221 -0.03176 AFIX 137 H11J 2 0.740944 0.703430 0.898046 11.00000 -1.50000 H11K 2 0.783496 0.738804 0.874324 11.00000 -1.50000 H11L 2 0.810765 0.685797 0.883158 11.00000 -1.50000 AFIX 0 C117 1 0.769938 0.520818 0.838211 11.00000 0.02501 0.02683 = 0.05100 0.00108 0.00624 -0.00606 AFIX 13 H117 2 0.744883 0.490473 0.840163 11.00000 -1.20000 AFIX 0 C118 1 0.800379 0.517749 0.797539 11.00000 0.03448 0.03464 = 0.08068 -0.00203 0.02504 -0.00048 AFIX 137 H11M 2 0.759218 0.511728 0.769673 11.00000 -1.50000 H11N 2 0.836754 0.492300 0.802505 11.00000 -1.50000 H11O 2 0.824651 0.547254 0.794403 11.00000 -1.50000 AFIX 0 C119 1 0.833066 0.527157 0.882869 11.00000 0.04211 0.04722 = 0.07386 0.00110 -0.01150 -0.00650 AFIX 137 H11P 2 0.858598 0.556797 0.882099 11.00000 -1.50000 H11Q 2 0.868690 0.501403 0.886673 11.00000 -1.50000 H11R 2 0.812368 0.527334 0.908456 11.00000 -1.50000 AFIX 0 C120 1 0.634027 0.441850 0.860946 11.00000 0.02321 0.02107 = 0.02262 -0.00054 0.00485 -0.00174 C121 1 0.599147 0.444506 0.895611 11.00000 0.03172 0.02837 = 0.02811 -0.00082 0.00975 -0.00079 C122 1 0.609466 0.409137 0.928031 11.00000 0.04130 0.03602 = 0.02951 0.00446 0.01439 -0.00093 AFIX 43 H122 2 0.584816 0.411370 0.950657 11.00000 -1.20000 AFIX 0 C123 1 0.654209 0.371100 0.928309 11.00000 0.04213 0.03414 = 0.03380 0.00933 0.00973 0.00159 C124 1 0.690582 0.369519 0.895579 11.00000 0.03803 0.02962 = 0.03605 0.00557 0.00838 0.00969 AFIX 43 H124 2 0.722894 0.343962 0.895950 11.00000 -1.20000 AFIX 0 C125 1 0.682272 0.403524 0.862034 11.00000 0.02357 0.02469 = 0.02527 0.00005 0.00244 -0.00175 C126 1 0.550052 0.485307 0.900001 11.00000 0.05883 0.03908 = 0.03696 0.00378 0.02636 0.01447 AFIX 13 H126 2 0.550795 0.508583 0.875959 11.00000 -1.20000 AFIX 0 C127 1 0.581559 0.509112 0.945991 11.00000 0.13914 0.05708 = 0.05080 -0.01272 0.02680 0.02841 AFIX 137 H12A 2 0.586020 0.486328 0.970404 11.00000 -1.50000 H12B 2 0.548084 0.534366 0.948714 11.00000 -1.50000 H12C 2 0.630885 0.521991 0.948507 11.00000 -1.50000 AFIX 0 C128 1 0.468730 0.470759 0.891926 11.00000 0.06147 0.06968 = 0.09183 0.03014 0.05127 0.02843 AFIX 137 H12D 2 0.448954 0.457025 0.861465 11.00000 -1.50000 H12E 2 0.439040 0.498205 0.894220 11.00000 -1.50000 H12F 2 0.466168 0.447742 0.914927 11.00000 -1.50000 AFIX 0 RIGU C129 > C1b1 C129 1 0.663822 0.332526 0.963599 11.00000 0.06740 0.04389 = 0.04547 0.01947 0.01950 0.01349 PART 1 AFIX 13 H2A7 2 0.701054 0.311024 0.956978 41.00000 -1.20000 AFIX 13 PART 2 H2B7 2 0.652668 0.303216 0.945151 -41.00000 -1.20000 AFIX 0 PART 0 SIMU .005 C1a0 C1b0 C1a1 c1b1 SADI .01 C129 C1a0 c129 c1b0 C129 C1a1 C129 C1b1 PART 1 C1A0 1 0.704004 0.351865 1.009859 41.00000 0.07135 0.08069 = 0.05372 0.03369 0.01777 0.00600 AFIX 137 H1A1 2 0.670150 0.372019 1.020044 41.00000 -1.50000 H1A2 2 0.747190 0.370062 1.008223 41.00000 -1.50000 H1A3 2 0.720921 0.326146 1.031525 41.00000 -1.50000 AFIX 0 C1A1 1 0.599041 0.304212 0.956763 41.00000 0.06314 0.04831 = 0.08892 0.03376 0.02395 -0.00030 AFIX 137 H1A4 2 0.610834 0.277689 0.977832 41.00000 -1.50000 H1A5 2 0.582693 0.292723 0.925293 41.00000 -1.50000 H1A6 2 0.559072 0.322763 0.962467 41.00000 -1.50000 AFIX 0 PART 2 C1B0 1 0.737245 0.325203 0.994447 -41.00000 0.04785 0.07804 = 0.05906 0.04023 0.01908 0.00961 AFIX 137 H1B1 2 0.772378 0.320359 0.977045 -41.00000 -1.50000 H1B2 2 0.737085 0.297647 1.013249 -41.00000 -1.50000 H1B3 2 0.752472 0.352597 1.014138 -41.00000 -1.50000 AFIX 0 C1B1 1 0.605423 0.333327 0.989337 -41.00000 0.06103 0.07830 = 0.07890 0.04767 0.03024 0.01338 AFIX 137 H1B4 2 0.606305 0.303481 1.005011 -41.00000 -1.50000 H1B5 2 0.555743 0.338342 0.967619 -41.00000 -1.50000 H1B6 2 0.617042 0.358668 1.011766 -41.00000 -1.50000 AFIX 0 PART 0 C132 1 0.730963 0.397366 0.830927 11.00000 0.02482 0.03027 = 0.02614 0.00313 0.00440 0.00668 AFIX 13 H132 2 0.719341 0.423275 0.808095 11.00000 -1.20000 AFIX 0 C133 1 0.813929 0.400639 0.858580 11.00000 0.02533 0.03904 = 0.04118 0.00530 0.00459 0.00674 AFIX 137 H13A 2 0.822452 0.428886 0.877395 11.00000 -1.50000 H13B 2 0.844104 0.401945 0.837706 11.00000 -1.50000 H13C 2 0.828152 0.373173 0.878278 11.00000 -1.50000 AFIX 0 C134 1 0.717172 0.351091 0.805011 11.00000 0.03679 0.04008 = 0.03413 -0.00346 0.00134 0.01210 AFIX 137 H13D 2 0.718656 0.325506 0.826374 11.00000 -1.50000 H13E 2 0.755899 0.346259 0.790233 11.00000 -1.50000 H13F 2 0.668121 0.351848 0.781813 11.00000 -1.50000 AFIX 0 C135 1 0.497249 0.392343 0.616380 11.00000 0.01828 0.04055 = 0.01809 0.00054 0.00131 0.01261 C136 1 0.545059 0.414910 0.595288 11.00000 0.02218 0.05325 = 0.02099 0.00654 0.00410 0.01274 C137 1 0.570012 0.390311 0.563188 11.00000 0.02371 0.08943 = 0.02302 -0.00170 0.00829 0.01471 AFIX 43 H137 2 0.602077 0.405775 0.549273 11.00000 -1.20000 AFIX 0 C138 1 0.550072 0.344900 0.551058 11.00000 0.02712 0.09494 = 0.04098 -0.03263 0.00260 0.01553 C139 1 0.504918 0.323049 0.572189 11.00000 0.02849 0.06806 = 0.04747 -0.03007 0.00267 0.00858 AFIX 43 H139 2 0.491324 0.291466 0.564678 11.00000 -1.20000 AFIX 0 C140 1 0.478146 0.345296 0.604248 11.00000 0.02285 0.04538 = 0.03173 -0.00989 -0.00096 0.01111 C141 1 0.571569 0.464760 0.604922 11.00000 0.02746 0.05100 = 0.02633 0.01318 0.01623 0.01311 AFIX 13 H141 2 0.543100 0.479115 0.624128 11.00000 -1.20000 AFIX 0 C142 1 0.654363 0.466459 0.632312 11.00000 0.02696 0.04165 = 0.04705 0.00794 0.01791 0.00946 AFIX 137 H14A 2 0.662654 0.448831 0.660692 11.00000 -1.50000 H14B 2 0.669602 0.498961 0.639482 11.00000 -1.50000 H14C 2 0.683879 0.452674 0.614310 11.00000 -1.50000 AFIX 0 C143 1 0.557345 0.494619 0.561688 11.00000 0.05020 0.08982 = 0.04206 0.03362 0.02588 0.02340 AFIX 137 H14D 2 0.586741 0.482414 0.542870 11.00000 -1.50000 H14E 2 0.572019 0.526950 0.570258 11.00000 -1.50000 H14F 2 0.504200 0.493542 0.544353 11.00000 -1.50000 AFIX 0 RIGU C1a4 > C146 SADI .01 C1a4 c1a5 c1b4 c1b5 C1a4 c146 c1b4 C146 SIMU .005 C1a4 c1b4 C1a5 C1b5 PART 1 C1A4 1 0.583021 0.333140 0.511435 51.00000 0.04858 0.04216 = 0.03722 -0.00676 0.02160 0.00184 AFIX 13 H1A7 2 0.612576 0.360067 0.505538 51.00000 -1.20000 AFIX 0 C1A5 1 0.632472 0.292357 0.528838 51.00000 0.05192 0.04217 = 0.04333 -0.00414 0.02822 0.00271 AFIX 137 H1A8 2 0.603975 0.267698 0.538032 51.00000 -1.50000 H1A9 2 0.674188 0.301912 0.555174 51.00000 -1.50000 H1AX 2 0.651808 0.280612 0.504765 51.00000 -1.50000 AFIX 0 PART 2 C1B4 1 0.573967 0.312493 0.517688 -51.00000 0.03816 0.04678 = 0.03932 -0.02045 0.01724 -0.00615 AFIX 13 H1B7 2 0.563139 0.279959 0.525542 -51.00000 -1.20000 AFIX 0 C1B5 1 0.656745 0.315076 0.527035 -51.00000 0.04391 0.05443 = 0.04701 -0.01621 0.02288 0.00189 AFIX 137 H1B8 2 0.672147 0.292385 0.507862 -51.00000 -1.50000 H1B9 2 0.681702 0.307987 0.559225 -51.00000 -1.50000 H1BX 2 0.670563 0.346546 0.520133 -51.00000 -1.50000 AFIX 0 PART 0 C146 1 0.523295 0.321367 0.470652 11.00000 0.08604 0.14106 = 0.03066 -0.01432 0.01538 0.04260 PART 1 AFIX 137 H14G 2 0.544329 0.313326 0.446177 51.00000 -1.50000 H14H 2 0.489714 0.348139 0.461278 51.00000 -1.50000 H14I 2 0.495383 0.294659 0.476874 51.00000 -1.50000 AFIX 137 PART 2 H14J 2 0.533352 0.298532 0.449583 -51.00000 -1.50000 H14K 2 0.531971 0.352906 0.461079 -51.00000 -1.50000 H14L 2 0.471301 0.318487 0.470419 -51.00000 -1.50000 AFIX 0 PART 0 C147 1 0.426282 0.316614 0.623026 11.00000 0.03081 0.03660 = 0.04370 -0.01489 0.00686 0.00197 AFIX 13 H147 2 0.418087 0.334175 0.649143 11.00000 -1.20000 AFIX 0 C148 1 0.459372 0.268708 0.640786 11.00000 0.05138 0.04204 = 0.06949 -0.01627 0.00744 0.00652 AFIX 137 H14M 2 0.461610 0.249257 0.615069 11.00000 -1.50000 H14N 2 0.427816 0.253509 0.656692 11.00000 -1.50000 H14O 2 0.509778 0.272828 0.661914 11.00000 -1.50000 AFIX 0 C149 1 0.350025 0.309970 0.586676 11.00000 0.03292 0.05744 = 0.05441 -0.02253 0.00686 -0.00243 AFIX 137 H14P 2 0.327815 0.340541 0.576546 11.00000 -1.50000 H14Q 2 0.317006 0.292192 0.599733 11.00000 -1.50000 H14R 2 0.356691 0.292947 0.560601 11.00000 -1.50000 AFIX 0 C150 1 0.345954 0.419781 0.629430 11.00000 0.01965 0.02842 = 0.02283 0.00526 0.00672 0.00835 C151 1 0.317222 0.439994 0.585438 11.00000 0.02446 0.04777 = 0.02550 0.00866 0.00711 0.01017 C152 1 0.240902 0.439479 0.563333 11.00000 0.02880 0.05928 = 0.02427 0.01196 0.00245 0.01118 AFIX 43 H152 2 0.222780 0.452513 0.533624 11.00000 -1.20000 AFIX 0 C153 1 0.190238 0.420680 0.582977 11.00000 0.02075 0.04630 = 0.03460 0.00257 0.00296 0.00581 C154 1 0.218415 0.401035 0.625703 11.00000 0.02192 0.03372 = 0.03330 0.00477 0.00748 0.00191 AFIX 43 H154 2 0.184557 0.387787 0.639660 11.00000 -1.20000 AFIX 0 C155 1 0.294831 0.399812 0.649351 11.00000 0.02078 0.02381 = 0.02755 0.00197 0.00505 0.00398 C156 1 0.366370 0.462043 0.559760 11.00000 0.02532 0.06744 = 0.02716 0.02113 0.00761 0.01490 AFIX 13 H156 2 0.418261 0.463333 0.581315 11.00000 -1.20000 AFIX 0 C157 1 0.343593 0.512170 0.544322 11.00000 0.03379 0.07610 = 0.04288 0.03226 0.01724 0.01458 AFIX 137 H15D 2 0.292097 0.512426 0.524016 11.00000 -1.50000 H15E 2 0.376897 0.524448 0.528039 11.00000 -1.50000 H15F 2 0.347225 0.531681 0.571043 11.00000 -1.50000 AFIX 0 C158 1 0.368541 0.431128 0.519865 11.00000 0.03862 0.09791 = 0.02844 0.01993 0.01182 0.02472 AFIX 137 H15G 2 0.386604 0.400017 0.531205 11.00000 -1.50000 H15H 2 0.402153 0.444901 0.504564 11.00000 -1.50000 H15I 2 0.318260 0.428607 0.498199 11.00000 -1.50000 AFIX 0 RIGU C159 > c1b6 SADI .01 C159 C1a6 c159 c1b6 c159 c1a7 C159 C1b7 C159 1 0.106307 0.422913 0.559417 11.00000 0.02088 0.06428 = 0.03890 0.00773 -0.00043 0.00511 PART 1 AFIX 13 H2A9 2 0.080037 0.404772 0.577652 61.00000 -1.20000 AFIX 13 PART 2 H2B9 2 0.082371 0.419819 0.584136 -61.00000 -1.20000 AFIX 0 SIMU .005 C1a6 C1b6 C1a7 C1b7 PART 1 C1A7 1 0.080595 0.474033 0.556409 61.00000 0.02083 0.07351 = 0.06213 0.01519 -0.00914 0.01027 AFIX 137 H16D 2 0.106457 0.491983 0.538724 61.00000 -1.50000 H16E 2 0.092300 0.487131 0.587186 61.00000 -1.50000 H16F 2 0.026635 0.475577 0.541401 61.00000 -1.50000 AFIX 0 C1A6 1 0.084901 0.403635 0.511418 61.00000 0.04136 0.11352 = 0.05934 -0.02243 -0.00724 0.00584 AFIX 33 H1AY 2 0.030700 0.405733 0.497591 61.00000 -1.50000 H1AZ 2 0.109688 0.421756 0.493243 61.00000 -1.50000 H1AA 2 0.100451 0.370929 0.512330 61.00000 -1.50000 AFIX 0 PART 2 C1B7 1 0.076779 0.467568 0.534792 -61.00000 0.03687 0.09566 = 0.06958 0.02162 -0.00811 0.00963 AFIX 137 H16M 2 0.091538 0.469675 0.506972 -61.00000 -1.50000 H16N 2 0.097345 0.494182 0.554620 -61.00000 -1.50000 H16O 2 0.022229 0.467923 0.526750 -61.00000 -1.50000 AFIX 0 C1B6 1 0.082738 0.379683 0.529227 -61.00000 0.03492 0.10462 = 0.06728 -0.02558 0.00369 0.01188 AFIX 33 H1BY 2 0.103375 0.351705 0.546869 -61.00000 -1.50000 H1BZ 2 0.028170 0.377582 0.518530 -61.00000 -1.50000 H1BA 2 0.101584 0.382096 0.502960 -61.00000 -1.50000 AFIX 0 PART 0 C162 1 0.317789 0.377484 0.696378 11.00000 0.01960 0.03058 = 0.02831 0.00560 0.00648 -0.00025 AFIX 13 H162 2 0.373483 0.375407 0.706891 11.00000 -1.20000 AFIX 0 C163 1 0.294977 0.407898 0.730641 11.00000 0.03726 0.03295 = 0.03298 0.00233 0.01457 -0.00490 AFIX 137 H16G 2 0.316565 0.439100 0.731321 11.00000 -1.50000 H16H 2 0.313270 0.393808 0.761022 11.00000 -1.50000 H16I 2 0.240466 0.410292 0.721556 11.00000 -1.50000 AFIX 0 C164 1 0.287393 0.327720 0.696162 11.00000 0.03449 0.02827 = 0.04211 0.00554 0.00949 -0.00238 AFIX 137 H16J 2 0.232824 0.328703 0.687756 11.00000 -1.50000 H16K 2 0.307594 0.314000 0.726601 11.00000 -1.50000 H16L 2 0.302371 0.308710 0.673989 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 -1 0 -1 0 -1 REM sh3716 in P2(1)/c REM R1 = 0.0648 for 26157 Fo > 4sig(Fo) and 0.1038 for all 37861 data REM 1743 parameters refined using 192 restraints END WGHT 0.0485 20.6859 REM Highest difference peak 0.801, deepest hole -0.476, 1-sigma level 0.065 Q1 1 0.7611 0.6810 0.8512 11.00000 0.05 0.80 Q2 1 0.7233 0.6301 0.8519 11.00000 0.05 0.74 Q3 1 -0.0725 0.9029 0.7928 11.00000 0.05 0.56 Q4 1 -0.0459 0.8627 0.8258 11.00000 0.05 0.56 Q5 1 0.6584 0.6302 0.8500 11.00000 0.05 0.55 ; _shelx_res_checksum 73201 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 -0.02600(4) 0.76637(2) 0.73802(2) 0.01847(14) Uani 1 1 d . . . . . Si2 Si 0.09490(4) 0.74690(2) 0.78758(2) 0.01783(14) Uani 1 1 d . . . . . Si3 Si 0.09837(3) 0.76918(2) 0.71420(2) 0.01745(13) Uani 1 1 d . . . . . Si4 Si 0.01257(4) 0.83080(2) 0.70523(2) 0.01823(14) Uani 1 1 d . . . . . Si5 Si -0.04968(3) 0.81003(2) 0.62937(2) 0.01616(13) Uani 1 1 d . . . . . Si6 Si -0.01634(3) 0.73774(2) 0.66834(2) 0.01588(13) Uani 1 1 d . . . . . O1 O 0.05191(13) 0.92156(8) 0.69898(8) 0.0456(5) Uani 1 1 d . . . . . C1 C 0.02332(15) 0.89674(10) 0.72134(9) 0.0298(6) Uani 1 1 d . . . . . C2 C -0.01050(16) 0.91808(11) 0.75467(11) 0.0376(7) Uani 1 1 d . . . . . C3 C -0.0337(2) 0.96492(13) 0.74886(14) 0.0563(10) Uani 1 1 d . . . . . H3 H -0.0273 0.9826 0.7242 0.068 Uiso 1 1 calc R U . . . C4 C -0.0656(2) 0.98510(16) 0.77885(19) 0.0765(14) Uani 1 1 d . . . . . H4 H -0.0818 1.0166 0.7749 0.092 Uiso 1 1 calc R U . . . C5 C -0.0740(3) 0.9589(2) 0.81518(19) 0.0869(17) Uani 1 1 d . . . . . H5 H -0.0958 0.9727 0.8361 0.104 Uiso 1 1 calc R U . . . C6 C -0.0508(2) 0.91324(18) 0.82085(16) 0.0740(13) Uani 1 1 d . . . . . H6 H -0.0565 0.8958 0.8458 0.089 Uiso 1 1 calc R U . . . C7 C -0.0196(2) 0.89259(13) 0.79113(12) 0.0502(9) Uani 1 1 d . . . . . H7 H -0.0042 0.8609 0.7953 0.060 Uiso 1 1 calc R U . . . C8 C -0.05017(13) 0.67683(8) 0.64831(8) 0.0174(5) Uani 1 1 d . . . . . C9 C -0.12601(13) 0.66573(9) 0.64273(8) 0.0210(5) Uani 1 1 d . . . . . C10 C -0.15051(14) 0.61996(9) 0.63265(9) 0.0252(5) Uani 1 1 d . . . . . H10 H -0.2014 0.6129 0.6287 0.030 Uiso 1 1 calc R U . . . C11 C -0.10330(14) 0.58441(9) 0.62811(9) 0.0267(6) Uani 1 1 d . . . . . C12 C -0.03026(14) 0.59606(9) 0.63164(9) 0.0249(5) Uani 1 1 d . . . . . H12 H 0.0023 0.5724 0.6274 0.030 Uiso 1 1 calc R U . . . C13 C -0.00288(13) 0.64133(8) 0.64125(8) 0.0199(5) Uani 1 1 d . . . . . C14 C -0.18259(14) 0.70120(9) 0.64890(9) 0.0260(6) Uani 1 1 d . . . . . H14 H -0.1596 0.7329 0.6507 0.031 Uiso 1 1 calc R U . . . C15 C -0.25551(14) 0.70146(10) 0.60923(11) 0.0345(7) Uani 1 1 d . . . . . H15A H -0.2443 0.7056 0.5804 0.052 Uiso 1 1 calc R U . . . H15B H -0.2872 0.7272 0.6133 0.052 Uiso 1 1 calc R U . . . H15C H -0.2817 0.6718 0.6086 0.052 Uiso 1 1 calc R U . . . C16 C -0.19958(16) 0.69243(11) 0.69383(10) 0.0361(7) Uani 1 1 d . . . . . H16A H -0.2196 0.6609 0.6937 0.054 Uiso 1 1 calc R U . . . H16B H -0.2364 0.7152 0.6971 0.054 Uiso 1 1 calc R U . . . H16C H -0.1536 0.6956 0.7194 0.054 Uiso 1 1 calc R U . . . C17 C -0.12998(15) 0.53422(9) 0.62080(11) 0.0364(7) Uani 1 1 d . . . . . H17 H -0.0892 0.5152 0.6150 0.044 Uiso 1 1 calc R U . . . C18 C -0.19900(18) 0.52918(11) 0.57949(11) 0.0428(8) Uani 1 1 d . . . . . H18A H -0.2402 0.5470 0.5845 0.064 Uiso 1 1 calc R U . . . H18B H -0.2131 0.4962 0.5750 0.064 Uiso 1 1 calc R U . . . H18C H -0.1882 0.5411 0.5523 0.064 Uiso 1 1 calc R U . . . C19 C -0.1447(2) 0.51484(12) 0.66322(13) 0.0604(11) Uani 1 1 d . . . . . H19A H -0.0995 0.5177 0.6893 0.091 Uiso 1 1 calc R U . . . H19B H -0.1589 0.4819 0.6584 0.091 Uiso 1 1 calc R U . . . H19C H -0.1853 0.5324 0.6693 0.091 Uiso 1 1 calc R U . . . C20 C 0.07841(13) 0.65019(8) 0.64479(9) 0.0222(5) Uani 1 1 d . . . . . H20 H 0.0848 0.6846 0.6424 0.027 Uiso 1 1 calc R U . . . C21 C 0.13080(14) 0.63457(11) 0.69099(10) 0.0334(6) Uani 1 1 d . . . . . H21A H 0.1184 0.6514 0.7154 0.050 Uiso 1 1 calc R U . . . H21B H 0.1825 0.6414 0.6924 0.050 Uiso 1 1 calc R U . . . H21C H 0.1251 0.6010 0.6947 0.050 Uiso 1 1 calc R U . . . C22 C 0.10039(15) 0.62714(10) 0.60594(10) 0.0314(6) Uani 1 1 d . . . . . H22A H 0.1022 0.5932 0.6101 0.047 Uiso 1 1 calc R U . . . H22B H 0.1496 0.6385 0.6061 0.047 Uiso 1 1 calc R U . . . H22C H 0.0635 0.6350 0.5767 0.047 Uiso 1 1 calc R U . . . C23 C 0.12581(13) 0.79064(9) 0.83687(8) 0.0204(5) Uani 1 1 d . . . . . C24 C 0.09266(14) 0.78550(9) 0.87218(8) 0.0256(5) Uani 1 1 d . . . . . C25 C 0.10852(16) 0.81679(10) 0.90856(9) 0.0314(6) Uani 1 1 d . . . . . H25 H 0.0855 0.8124 0.9317 0.038 Uiso 1 1 calc R U . . . C26 C 0.15672(15) 0.85404(10) 0.91197(9) 0.0296(6) Uani 1 1 d . . . . . C27 C 0.18963(15) 0.85869(9) 0.87781(9) 0.0275(6) Uani 1 1 d . . . . . H27 H 0.2234 0.8838 0.8797 0.033 Uiso 1 1 calc R U . . . C28 C 0.17605(13) 0.82846(9) 0.84051(8) 0.0216(5) Uani 1 1 d . . . . . C29 C 0.04051(16) 0.74539(10) 0.87364(9) 0.0374(7) Uani 1 1 d D U . . . H29A H 0.0276 0.7280 0.8441 0.045 Uiso 0.50(5) 1 calc R U P A 1 H29B H 0.0349 0.7272 0.8451 0.045 Uiso 0.50(5) 1 calc R U P A 2 C30 C 0.0785(3) 0.71200(14) 0.91269(11) 0.0740(13) Uani 1 1 d D U . . . H30A H 0.0926 0.7291 0.9416 0.111 Uiso 1 1 calc R U . . . H30B H 0.1232 0.6987 0.9075 0.111 Uiso 1 1 calc R U . . . H30C H 0.0439 0.6868 0.9139 0.111 Uiso 1 1 calc R U . . . C31A C -0.0312(9) 0.7590(8) 0.8837(10) 0.061(3) Uani 0.50(5) 1 d D U P A 1 H31A H -0.0609 0.7309 0.8839 0.091 Uiso 0.50(5) 1 calc R U P A 1 H31B H -0.0189 0.7743 0.9135 0.091 Uiso 0.50(5) 1 calc R U P A 1 H31C H -0.0600 0.7805 0.8601 0.091 Uiso 0.50(5) 1 calc R U P A 1 C31B C -0.0374(7) 0.7662(8) 0.8681(10) 0.058(3) Uani 0.50(5) 1 d D U P A 2 H31D H -0.0723 0.7411 0.8689 0.087 Uiso 0.50(5) 1 calc R U P A 2 H31E H -0.0342 0.7882 0.8930 0.087 Uiso 0.50(5) 1 calc R U P A 2 H31F H -0.0551 0.7827 0.8388 0.087 Uiso 0.50(5) 1 calc R U P A 2 C32 C 0.17083(18) 0.88916(11) 0.95061(10) 0.0375(7) Uani 1 1 d . . . . . H32 H 0.2155 0.9080 0.9506 0.045 Uiso 1 1 calc R U . . . C33 C 0.1871(3) 0.86662(15) 0.99729(12) 0.0816(15) Uani 1 1 d . . . . . H33A H 0.1990 0.8909 1.0209 0.122 Uiso 1 1 calc R U . . . H33B H 0.2296 0.8454 1.0023 0.122 Uiso 1 1 calc R U . . . H33C H 0.1432 0.8491 0.9988 0.122 Uiso 1 1 calc R U . . . C34 C 0.1052(2) 0.92225(13) 0.94207(14) 0.0602(10) Uani 1 1 d . . . . . H34A H 0.0959 0.9369 0.9121 0.090 Uiso 1 1 calc R U . . . H34B H 0.1165 0.9464 0.9657 0.090 Uiso 1 1 calc R U . . . H34C H 0.0608 0.9049 0.9429 0.090 Uiso 1 1 calc R U . . . C35 C 0.21764(15) 0.84005(9) 0.80654(8) 0.0283(6) Uani 1 1 d . . . . . H35 H 0.2018 0.8173 0.7807 0.034 Uiso 1 1 calc R U . . . C36 C 0.19752(18) 0.88937(11) 0.78712(11) 0.0448(8) Uani 1 1 d . . . . . H36A H 0.2180 0.9124 0.8112 0.067 Uiso 1 1 calc R U . . . H36B H 0.1431 0.8926 0.7757 0.067 Uiso 1 1 calc R U . . . H36C H 0.2186 0.8945 0.7621 0.067 Uiso 1 1 calc R U . . . C37 C 0.30235(16) 0.83652(10) 0.82749(11) 0.0363(7) Uani 1 1 d . . . . . H37A H 0.3194 0.8598 0.8518 0.054 Uiso 1 1 calc R U . . . H37B H 0.3264 0.8423 0.8039 0.054 Uiso 1 1 calc R U . . . H37C H 0.3155 0.8052 0.8402 0.054 Uiso 1 1 calc R U . . . C38 C 0.12604(13) 0.68462(8) 0.80696(8) 0.0197(5) Uani 1 1 d . . . . . C39 C 0.07820(14) 0.64609(9) 0.80652(8) 0.0220(5) Uani 1 1 d . . . . . C40 C 0.10922(15) 0.60280(9) 0.82309(9) 0.0290(6) Uani 1 1 d . . . . . H40 H 0.0765 0.5777 0.8236 0.035 Uiso 1 1 calc R U . . . C41 C 0.18511(16) 0.59494(10) 0.83876(11) 0.0353(7) Uani 1 1 d . . . . . C42 C 0.23134(15) 0.63240(10) 0.83833(11) 0.0357(7) Uani 1 1 d . . . . . H42 H 0.2838 0.6278 0.8486 0.043 Uiso 1 1 calc R U . . . C43 C 0.20395(14) 0.67643(9) 0.82350(9) 0.0241(5) Uani 1 1 d . . . . . C44 C -0.00649(15) 0.64679(10) 0.78774(10) 0.0310(6) Uani 1 1 d . . . . . H44 H -0.0224 0.6786 0.7753 0.037 Uiso 1 1 calc R U . . . C45 C -0.04453(17) 0.63594(12) 0.82391(12) 0.0451(8) Uani 1 1 d . . . . . H45A H -0.0301 0.6046 0.8363 0.068 Uiso 1 1 calc R U . . . H45B H -0.0988 0.6373 0.8101 0.068 Uiso 1 1 calc R U . . . H45C H -0.0291 0.6589 0.8485 0.068 Uiso 1 1 calc R U . . . C46 C -0.03435(18) 0.61147(12) 0.74901(10) 0.0449(8) Uani 1 1 d . . . . . H46A H -0.0099 0.6173 0.7256 0.067 Uiso 1 1 calc R U . . . H46B H -0.0885 0.6147 0.7355 0.067 Uiso 1 1 calc R U . . . H46C H -0.0225 0.5798 0.7611 0.067 Uiso 1 1 calc R U . . . C47 C 0.21673(18) 0.54693(11) 0.85545(14) 0.0517(9) Uani 1 1 d . . . . . H47 H 0.1737 0.5249 0.8505 0.062 Uiso 1 1 calc R U . . . C48 C 0.2578(3) 0.54785(17) 0.90598(18) 0.0992(18) Uani 1 1 d . . . . . H48A H 0.3007 0.5689 0.9118 0.149 Uiso 1 1 calc R U . . . H48B H 0.2751 0.5163 0.9163 0.149 Uiso 1 1 calc R U . . . H48C H 0.2241 0.5589 0.9225 0.149 Uiso 1 1 calc R U . . . C49 C 0.2657(2) 0.52895(13) 0.82851(19) 0.0783(14) Uani 1 1 d . . . . . H49A H 0.2372 0.5282 0.7960 0.117 Uiso 1 1 calc R U . . . H49B H 0.2828 0.4974 0.8388 0.117 Uiso 1 1 calc R U . . . H49C H 0.3090 0.5495 0.8332 0.117 Uiso 1 1 calc R U . . . C50 C 0.26173(14) 0.71441(9) 0.82513(9) 0.0278(6) Uani 1 1 d . . . . . H50 H 0.2348 0.7450 0.8194 0.033 Uiso 1 1 calc R U . . . C51 C 0.3195(2) 0.71712(14) 0.87169(14) 0.0733(14) Uani 1 1 d . . . . . H51A H 0.2950 0.7253 0.8945 0.110 Uiso 1 1 calc R U . . . H51B H 0.3566 0.7410 0.8713 0.110 Uiso 1 1 calc R U . . . H51C H 0.3442 0.6868 0.8793 0.110 Uiso 1 1 calc R U . . . C52 C 0.2979(2) 0.70748(12) 0.78759(15) 0.0564(10) Uani 1 1 d . . . . . H52A H 0.3248 0.6777 0.7922 0.085 Uiso 1 1 calc R U . . . H52B H 0.3330 0.7330 0.7885 0.085 Uiso 1 1 calc R U . . . H52C H 0.2593 0.7072 0.7579 0.085 Uiso 1 1 calc R U . . . C53 C -0.15502(13) 0.81412(8) 0.60119(8) 0.0189(5) Uani 1 1 d . . . . . C54 C -0.18412(14) 0.79489(9) 0.55712(8) 0.0241(5) Uani 1 1 d . . . . . C55 C -0.26000(15) 0.79962(10) 0.53317(9) 0.0286(6) Uani 1 1 d . . . . . H55 H -0.2784 0.7869 0.5033 0.034 Uiso 1 1 calc R U . . . C56 C -0.30890(14) 0.82217(9) 0.55159(9) 0.0286(6) Uani 1 1 d . . . . . C57 C -0.28062(14) 0.83969(9) 0.59517(9) 0.0264(6) Uani 1 1 d . . . . . H57 H -0.3140 0.8545 0.6086 0.032 Uiso 1 1 calc R U . . . C58 C -0.20519(13) 0.83674(9) 0.62064(8) 0.0214(5) Uani 1 1 d . . . . . C59 C -0.13559(15) 0.76995(11) 0.53258(9) 0.0327(6) Uani 1 1 d . . . . . H59 H -0.0842 0.7673 0.5546 0.039 Uiso 1 1 calc R U . . . C60 C -0.12994(18) 0.79932(14) 0.49223(10) 0.0498(9) Uani 1 1 d . . . . . H60A H -0.1799 0.8042 0.4708 0.075 Uiso 1 1 calc R U . . . H60B H -0.0988 0.7830 0.4767 0.075 Uiso 1 1 calc R U . . . H60C H -0.1074 0.8296 0.5033 0.075 Uiso 1 1 calc R U . . . C61 C -0.16266(18) 0.72033(12) 0.51709(12) 0.0510(9) Uani 1 1 d . . . . . H61A H -0.2142 0.7216 0.4970 0.077 Uiso 1 1 calc R U . . . H61B H -0.1603 0.7011 0.5438 0.077 Uiso 1 1 calc R U . . . H61C H -0.1307 0.7066 0.5006 0.077 Uiso 1 1 calc R U . . . C62 C -0.39092(15) 0.82931(10) 0.52529(10) 0.0375(7) Uani 1 1 d D U . . . H62A H -0.4099 0.8327 0.5521 0.045 Uiso 0.214(15) 1 calc R U P B 1 H62B H -0.4210 0.8237 0.5465 0.045 Uiso 0.786(15) 1 calc R U P B 2 C63 C -0.4038(2) 0.87917(15) 0.50832(18) 0.0862(16) Uani 1 1 d D U . . . H63A H -0.3845 0.9006 0.5340 0.129 Uiso 1 1 calc R U . . . H63B H -0.4573 0.8845 0.4944 0.129 Uiso 1 1 calc R U . . . H63C H -0.3778 0.8846 0.4856 0.129 Uiso 1 1 calc R U . . . C64A C -0.4256(10) 0.7823(5) 0.5089(11) 0.058(4) Uani 0.214(15) 1 d D U P B 1 H64A H -0.3967 0.7667 0.4915 0.087 Uiso 0.214(15) 1 calc R U P B 1 H64B H -0.4771 0.7868 0.4894 0.087 Uiso 0.214(15) 1 calc R U P B 1 H64C H -0.4254 0.7631 0.5353 0.087 Uiso 0.214(15) 1 calc R U P B 1 C64B C -0.4206(3) 0.7982(3) 0.4843(3) 0.067(2) Uani 0.786(15) 1 d D U P B 2 H64D H -0.3979 0.8070 0.4608 0.100 Uiso 0.786(15) 1 calc R U P B 2 H64E H -0.4749 0.8017 0.4723 0.100 Uiso 0.786(15) 1 calc R U P B 2 H64F H -0.4082 0.7656 0.4932 0.100 Uiso 0.786(15) 1 calc R U P B 2 C65 C -0.18225(14) 0.85803(9) 0.66799(9) 0.0253(5) Uani 1 1 d . . . . . H65 H -0.1265 0.8584 0.6792 0.030 Uiso 1 1 calc R U . . . C66 C -0.20867(16) 0.82788(10) 0.70110(9) 0.0321(6) Uani 1 1 d . . . . . H66A H -0.2633 0.8276 0.6917 0.048 Uiso 1 1 calc R U . . . H66B H -0.1895 0.8408 0.7319 0.048 Uiso 1 1 calc R U . . . H66C H -0.1901 0.7960 0.7009 0.048 Uiso 1 1 calc R U . . . C67 C -0.20872(16) 0.90854(10) 0.66867(10) 0.0349(7) Uani 1 1 d . . . . . H67A H -0.1915 0.9273 0.6473 0.052 Uiso 1 1 calc R U . . . H67B H -0.1883 0.9213 0.6995 0.052 Uiso 1 1 calc R U . . . H67C H -0.2633 0.9093 0.6597 0.052 Uiso 1 1 calc R U . . . C68 C -0.00335(13) 0.83804(8) 0.58832(8) 0.0185(5) Uani 1 1 d . . . . . C69 C -0.02148(14) 0.88534(9) 0.57541(9) 0.0239(5) Uani 1 1 d . . . . . C70 C 0.00734(15) 0.90646(9) 0.54362(9) 0.0296(6) Uani 1 1 d . . . . . H70 H -0.0054 0.9380 0.5354 0.035 Uiso 1 1 calc R U . . . C71 C 0.05375(15) 0.88332(10) 0.52360(9) 0.0279(6) Uani 1 1 d . . . . . C72 C 0.07162(14) 0.83764(9) 0.53638(8) 0.0254(5) Uani 1 1 d . . . . . H72 H 0.1037 0.8212 0.5231 0.030 Uiso 1 1 calc R U . . . C73 C 0.04440(13) 0.81455(9) 0.56804(8) 0.0210(5) Uani 1 1 d . . . . . C74 C -0.07489(16) 0.91458(9) 0.59272(10) 0.0307(6) Uani 1 1 d . . . . . H74 H -0.0840 0.8978 0.6190 0.037 Uiso 1 1 calc R U . . . C75 C -0.15004(17) 0.92080(11) 0.55541(12) 0.0442(8) Uani 1 1 d . . . . . H75A H -0.1420 0.9366 0.5291 0.066 Uiso 1 1 calc R U . . . H75B H -0.1834 0.9396 0.5673 0.066 Uiso 1 1 calc R U . . . H75C H -0.1726 0.8902 0.5460 0.066 Uiso 1 1 calc R U . . . C76 C -0.0434(2) 0.96292(10) 0.60902(12) 0.0463(8) Uani 1 1 d . . . . . H76A H 0.0053 0.9596 0.6322 0.069 Uiso 1 1 calc R U . . . H76B H -0.0777 0.9794 0.6221 0.069 Uiso 1 1 calc R U . . . H76C H -0.0377 0.9808 0.5831 0.069 Uiso 1 1 calc R U . . . C77 C 0.08281(17) 0.90648(10) 0.48789(10) 0.0354(7) Uani 1 1 d . . . . . H77 H 0.1136 0.8829 0.4778 0.042 Uiso 1 1 calc R U . . . C78 C 0.0184(2) 0.92006(12) 0.44621(11) 0.0492(9) Uani 1 1 d . . . . . H78A H -0.0138 0.8929 0.4354 0.074 Uiso 1 1 calc R U . . . H78B H 0.0382 0.9309 0.4220 0.074 Uiso 1 1 calc R U . . . H78C H -0.0106 0.9451 0.4544 0.074 Uiso 1 1 calc R U . . . C79 C 0.1331(2) 0.94776(12) 0.50744(11) 0.0486(9) Uani 1 1 d . . . . . H79A H 0.1044 0.9717 0.5175 0.073 Uiso 1 1 calc R U . . . H79B H 0.1527 0.9608 0.4840 0.073 Uiso 1 1 calc R U . . . H79C H 0.1747 0.9374 0.5335 0.073 Uiso 1 1 calc R U . . . C80 C 0.06946(14) 0.76415(9) 0.57833(8) 0.0229(5) Uani 1 1 d . . . . . H80 H 0.0392 0.7501 0.5966 0.027 Uiso 1 1 calc R U . . . C81 C 0.05707(19) 0.73459(10) 0.53495(10) 0.0388(7) Uani 1 1 d . . . . . H81A H 0.0049 0.7371 0.5161 0.058 Uiso 1 1 calc R U . . . H81B H 0.0688 0.7019 0.5434 0.058 Uiso 1 1 calc R U . . . H81C H 0.0896 0.7459 0.5177 0.058 Uiso 1 1 calc R U . . . C82 C 0.15137(14) 0.76248(10) 0.60731(10) 0.0321(6) Uani 1 1 d . . . . . H82A H 0.1825 0.7753 0.5899 0.048 Uiso 1 1 calc R U . . . H82B H 0.1659 0.7301 0.6156 0.048 Uiso 1 1 calc R U . . . H82C H 0.1582 0.7810 0.6351 0.048 Uiso 1 1 calc R U . . . Si7 Si 0.60283(4) 0.46160(2) 0.73953(2) 0.02008(14) Uani 1 1 d . . . . . Si8 Si 0.60354(4) 0.48679(2) 0.81271(2) 0.02124(14) Uani 1 1 d . . . . . Si9 Si 0.48085(4) 0.46873(2) 0.76527(2) 0.02085(14) Uani 1 1 d . . . . . Si10 Si 0.51450(4) 0.40196(2) 0.73346(2) 0.01951(14) Uani 1 1 d . . . . . Si11 Si 0.45194(4) 0.42187(2) 0.65721(2) 0.02045(14) Uani 1 1 d . . . . . Si12 Si 0.48901(4) 0.49451(2) 0.69459(2) 0.02058(14) Uani 1 1 d . . . . . O2 O 0.55206(13) 0.30997(7) 0.73285(8) 0.0454(5) Uani 1 1 d . . . . . C83 C 0.52350(15) 0.33715(9) 0.75314(9) 0.0302(6) Uani 1 1 d . . . . . C84 C 0.48829(15) 0.31983(10) 0.78749(10) 0.0321(6) Uani 1 1 d . . . . . C85 C 0.48395(18) 0.34747(12) 0.82350(11) 0.0418(7) Uani 1 1 d . . . . . H85 H 0.5035 0.3783 0.8266 0.050 Uiso 1 1 calc R U . . . C86 C 0.4514(2) 0.33069(14) 0.85503(13) 0.0553(9) Uani 1 1 d . . . . . H86 H 0.4501 0.3496 0.8801 0.066 Uiso 1 1 calc R U . . . C87 C 0.4208(2) 0.28657(15) 0.85011(15) 0.0590(10) Uani 1 1 d . . . . . H87 H 0.3979 0.2753 0.8716 0.071 Uiso 1 1 calc R U . . . C88 C 0.42331(18) 0.25875(13) 0.81402(14) 0.0552(10) Uani 1 1 d . . . . . H88 H 0.4013 0.2286 0.8104 0.066 Uiso 1 1 calc R U . . . C89 C 0.45814(18) 0.27474(11) 0.78288(13) 0.0473(8) Uani 1 1 d . . . . . H89 H 0.4614 0.2552 0.7587 0.057 Uiso 1 1 calc R U . . . C90 C 0.45714(14) 0.55538(9) 0.67384(9) 0.0245(5) Uani 1 1 d . . . . . C91 C 0.38188(14) 0.56739(9) 0.66920(10) 0.0275(6) Uani 1 1 d . . . . . C92 C 0.35856(15) 0.61333(9) 0.65848(10) 0.0302(6) Uani 1 1 d . . . . . H92 H 0.3084 0.6213 0.6557 0.036 Uiso 1 1 calc R U . . . C93 C 0.40574(16) 0.64783(9) 0.65174(9) 0.0297(6) Uani 1 1 d . . . . . C94 C 0.47790(15) 0.63529(9) 0.65483(9) 0.0283(6) Uani 1 1 d . . . . . H94 H 0.5106 0.6584 0.6497 0.034 Uiso 1 1 calc R U . . . C95 C 0.50456(14) 0.58984(9) 0.66529(9) 0.0257(5) Uani 1 1 d . . . . . C96 C 0.32482(15) 0.53289(10) 0.67636(11) 0.0347(7) Uani 1 1 d . . . . . H96 H 0.3463 0.5009 0.6774 0.042 Uiso 1 1 calc R U . . . C97 C 0.25102(16) 0.53386(11) 0.63783(13) 0.0463(8) Uani 1 1 d . . . . . H97A H 0.2251 0.5633 0.6389 0.069 Uiso 1 1 calc R U . . . H97B H 0.2198 0.5077 0.6414 0.069 Uiso 1 1 calc R U . . . H97C H 0.2608 0.5312 0.6085 0.069 Uiso 1 1 calc R U . . . C98 C 0.30921(18) 0.54125(11) 0.72167(12) 0.0448(8) Uani 1 1 d . . . . . H98A H 0.3554 0.5371 0.7469 0.067 Uiso 1 1 calc R U . . . H98B H 0.2717 0.5189 0.7248 0.067 Uiso 1 1 calc R U . . . H98C H 0.2905 0.5731 0.7223 0.067 Uiso 1 1 calc R U . . . C99 C 0.37867(17) 0.69761(10) 0.64094(11) 0.0375(7) Uani 1 1 d . . . . . H99 H 0.4218 0.7167 0.6386 0.045 Uiso 1 1 calc R U . . . C100 C 0.31794(19) 0.69999(12) 0.59508(12) 0.0483(9) Uani 1 1 d . . . . . H10A H 0.3370 0.6872 0.5713 0.072 Uiso 1 1 calc R U . . . H10B H 0.3031 0.7326 0.5879 0.072 Uiso 1 1 calc R U . . . H10C H 0.2746 0.6818 0.5965 0.072 Uiso 1 1 calc R U . . . C101 C 0.3522(2) 0.71831(12) 0.67877(13) 0.0542(9) Uani 1 1 d . . . . . H10D H 0.3086 0.7010 0.6810 0.081 Uiso 1 1 calc R U . . . H10E H 0.3388 0.7511 0.6719 0.081 Uiso 1 1 calc R U . . . H10F H 0.3923 0.7161 0.7078 0.081 Uiso 1 1 calc R U . . . C102 C 0.58557(14) 0.58012(10) 0.66889(9) 0.0288(6) Uani 1 1 d . . . . . H102 H 0.5912 0.5456 0.6663 0.035 Uiso 1 1 calc R U . . . C103 C 0.60960(18) 0.60352(13) 0.63064(12) 0.0497(9) Uani 1 1 d . . . . . H10G H 0.6141 0.6373 0.6359 0.075 Uiso 1 1 calc R U . . . H10H H 0.5722 0.5973 0.6012 0.075 Uiso 1 1 calc R U . . . H10I H 0.6579 0.5909 0.6304 0.075 Uiso 1 1 calc R U . . . C104 C 0.63758(16) 0.59535(12) 0.71512(11) 0.0420(7) Uani 1 1 d . . . . . H10J H 0.6332 0.6291 0.7186 0.063 Uiso 1 1 calc R U . . . H10K H 0.6892 0.5876 0.7171 0.063 Uiso 1 1 calc R U . . . H10L H 0.6238 0.5792 0.7394 0.063 Uiso 1 1 calc R U . . . C105 C 0.63551(15) 0.55003(9) 0.82633(9) 0.0255(5) Uani 1 1 d . . . . . C106 C 0.58798(16) 0.58901(9) 0.82478(10) 0.0307(6) Uani 1 1 d . . . . . C107 C 0.61680(18) 0.63430(10) 0.82727(11) 0.0382(7) Uani 1 1 d . . . . . H107 H 0.5844 0.6599 0.8268 0.046 Uiso 1 1 calc R U . . . C108 C 0.68920(18) 0.64330(10) 0.83034(11) 0.0379(7) Uani 1 1 d . . . . . C109 C 0.73721(17) 0.60517(10) 0.83413(10) 0.0370(7) Uani 1 1 d . . . . . H109 H 0.7885 0.6107 0.8378 0.044 Uiso 1 1 calc R U . . . C110 C 0.71193(16) 0.55920(10) 0.83259(10) 0.0313(6) Uani 1 1 d . . . . . C111 C 0.50546(17) 0.58657(10) 0.82059(11) 0.0360(7) Uani 1 1 d . . . . . H111 H 0.4893 0.5532 0.8158 0.043 Uiso 1 1 calc R U . . . C112 C 0.4582(2) 0.61504(12) 0.77983(12) 0.0521(9) Uani 1 1 d . . . . . H11A H 0.4720 0.6480 0.7844 0.078 Uiso 1 1 calc R U . . . H11B H 0.4052 0.6114 0.7771 0.078 Uiso 1 1 calc R U . . . H11C H 0.4671 0.6039 0.7519 0.078 Uiso 1 1 calc R U . . . C113 C 0.4915(2) 0.60388(12) 0.86416(12) 0.0470(8) Uani 1 1 d . . . . . H11D H 0.5241 0.5871 0.8904 0.071 Uiso 1 1 calc R U . . . H11E H 0.4392 0.5983 0.8623 0.071 Uiso 1 1 calc R U . . . H11F H 0.5020 0.6374 0.8677 0.071 Uiso 1 1 calc R U . . . C114 C 0.71666(19) 0.69338(11) 0.83010(12) 0.0428(8) Uani 1 1 d . . . . . H114 H 0.6719 0.7140 0.8240 0.051 Uiso 1 1 calc R U . . . C115 C 0.7506(2) 0.70215(11) 0.79290(13) 0.0523(9) Uani 1 1 d . . . . . H11G H 0.7691 0.7343 0.7950 0.078 Uiso 1 1 calc R U . . . H11H H 0.7129 0.6975 0.7632 0.078 Uiso 1 1 calc R U . . . H11I H 0.7921 0.6805 0.7960 0.078 Uiso 1 1 calc R U . . . C116 C 0.7672(3) 0.70644(14) 0.87517(13) 0.0728(13) Uani 1 1 d . . . . . H11J H 0.7409 0.7034 0.8980 0.109 Uiso 1 1 calc R U . . . H11K H 0.7835 0.7388 0.8743 0.109 Uiso 1 1 calc R U . . . H11L H 0.8108 0.6858 0.8832 0.109 Uiso 1 1 calc R U . . . C117 C 0.76994(15) 0.52082(10) 0.83821(11) 0.0355(7) Uani 1 1 d . . . . . H117 H 0.7449 0.4905 0.8402 0.043 Uiso 1 1 calc R U . . . C118 C 0.80038(18) 0.51775(12) 0.79754(13) 0.0483(8) Uani 1 1 d . . . . . H11M H 0.7592 0.5117 0.7697 0.072 Uiso 1 1 calc R U . . . H11N H 0.8368 0.4923 0.8025 0.072 Uiso 1 1 calc R U . . . H11O H 0.8247 0.5473 0.7944 0.072 Uiso 1 1 calc R U . . . C119 C 0.8331(2) 0.52716(13) 0.88287(14) 0.0610(11) Uani 1 1 d . . . . . H11P H 0.8586 0.5568 0.8821 0.091 Uiso 1 1 calc R U . . . H11Q H 0.8687 0.5014 0.8867 0.091 Uiso 1 1 calc R U . . . H11R H 0.8124 0.5273 0.9085 0.091 Uiso 1 1 calc R U . . . C120 C 0.63403(14) 0.44185(9) 0.86095(8) 0.0228(5) Uani 1 1 d . . . . . C121 C 0.59915(15) 0.44451(10) 0.89561(9) 0.0293(6) Uani 1 1 d . . . . . C122 C 0.60947(17) 0.40914(10) 0.92803(10) 0.0348(7) Uani 1 1 d . . . . . H122 H 0.5848 0.4114 0.9507 0.042 Uiso 1 1 calc R U . . . C123 C 0.65421(17) 0.37110(11) 0.92831(10) 0.0371(7) Uani 1 1 d . . . . . C124 C 0.69058(17) 0.36952(10) 0.89558(10) 0.0352(7) Uani 1 1 d . . . . . H124 H 0.7229 0.3440 0.8960 0.042 Uiso 1 1 calc R U . . . C125 C 0.68227(14) 0.40352(9) 0.86203(9) 0.0256(5) Uani 1 1 d . . . . . C126 C 0.55005(19) 0.48531(11) 0.90000(11) 0.0423(8) Uani 1 1 d . . . . . H126 H 0.5508 0.5086 0.8760 0.051 Uiso 1 1 calc R U . . . C127 C 0.5816(3) 0.50911(15) 0.94599(14) 0.0828(15) Uani 1 1 d . . . . . H12A H 0.5860 0.4863 0.9704 0.124 Uiso 1 1 calc R U . . . H12B H 0.5481 0.5344 0.9487 0.124 Uiso 1 1 calc R U . . . H12C H 0.6309 0.5220 0.9485 0.124 Uiso 1 1 calc R U . . . C128 C 0.4687(2) 0.47076(15) 0.89193(15) 0.0681(12) Uani 1 1 d . . . . . H12D H 0.4490 0.4570 0.8615 0.102 Uiso 1 1 calc R U . . . H12E H 0.4390 0.4982 0.8942 0.102 Uiso 1 1 calc R U . . . H12F H 0.4662 0.4477 0.9149 0.102 Uiso 1 1 calc R U . . . C129 C 0.66382(19) 0.33253(12) 0.96360(11) 0.0517(9) Uani 1 1 d D U . . . H2A7 H 0.7011 0.3110 0.9570 0.062 Uiso 0.510(6) 1 calc R U P C 1 H2B7 H 0.6527 0.3032 0.9452 0.062 Uiso 0.490(6) 1 calc R U P C 2 C1A0 C 0.7040(5) 0.3519(3) 1.0099(2) 0.069(2) Uani 0.510(6) 1 d D U P C 1 H1A1 H 0.6701 0.3720 1.0200 0.103 Uiso 0.510(6) 1 calc R U P C 1 H1A2 H 0.7472 0.3701 1.0082 0.103 Uiso 0.510(6) 1 calc R U P C 1 H1A3 H 0.7209 0.3261 1.0315 0.103 Uiso 0.510(6) 1 calc R U P C 1 C1A1 C 0.5990(4) 0.3042(3) 0.9568(3) 0.067(2) Uani 0.510(6) 1 d D U P C 1 H1A4 H 0.6108 0.2777 0.9778 0.100 Uiso 0.510(6) 1 calc R U P C 1 H1A5 H 0.5827 0.2927 0.9253 0.100 Uiso 0.510(6) 1 calc R U P C 1 H1A6 H 0.5591 0.3228 0.9625 0.100 Uiso 0.510(6) 1 calc R U P C 1 C1B0 C 0.7372(4) 0.3252(3) 0.9944(3) 0.061(2) Uani 0.490(6) 1 d D U P C 2 H1B1 H 0.7724 0.3204 0.9770 0.092 Uiso 0.490(6) 1 calc R U P C 2 H1B2 H 0.7371 0.2976 1.0132 0.092 Uiso 0.490(6) 1 calc R U P C 2 H1B3 H 0.7525 0.3526 1.0141 0.092 Uiso 0.490(6) 1 calc R U P C 2 C1B1 C 0.6054(5) 0.3333(4) 0.9893(3) 0.071(2) Uani 0.490(6) 1 d D U P C 2 H1B4 H 0.6063 0.3035 1.0050 0.106 Uiso 0.490(6) 1 calc R U P C 2 H1B5 H 0.5557 0.3383 0.9676 0.106 Uiso 0.490(6) 1 calc R U P C 2 H1B6 H 0.6170 0.3587 1.0118 0.106 Uiso 0.490(6) 1 calc R U P C 2 C132 C 0.73096(14) 0.39737(10) 0.83093(9) 0.0278(6) Uani 1 1 d . . . . . H132 H 0.7193 0.4233 0.8081 0.033 Uiso 1 1 calc R U . . . C133 C 0.81393(15) 0.40064(11) 0.85858(10) 0.0364(7) Uani 1 1 d . . . . . H13A H 0.8225 0.4289 0.8774 0.055 Uiso 1 1 calc R U . . . H13B H 0.8441 0.4019 0.8377 0.055 Uiso 1 1 calc R U . . . H13C H 0.8282 0.3732 0.8783 0.055 Uiso 1 1 calc R U . . . C134 C 0.71717(17) 0.35109(11) 0.80501(10) 0.0391(7) Uani 1 1 d . . . . . H13D H 0.7187 0.3255 0.8264 0.059 Uiso 1 1 calc R U . . . H13E H 0.7559 0.3463 0.7902 0.059 Uiso 1 1 calc R U . . . H13F H 0.6681 0.3518 0.7818 0.059 Uiso 1 1 calc R U . . . C135 C 0.49725(14) 0.39234(10) 0.61638(8) 0.0266(6) Uani 1 1 d . . . . . C136 C 0.54506(15) 0.41491(11) 0.59529(9) 0.0327(7) Uani 1 1 d . . . . . C137 C 0.57001(16) 0.39031(14) 0.56319(10) 0.0451(9) Uani 1 1 d . . . . . H137 H 0.6021 0.4058 0.5493 0.054 Uiso 1 1 calc R U . . . C138 C 0.55007(18) 0.34490(16) 0.55106(11) 0.0561(11) Uani 1 1 d . . . . . C139 C 0.50492(17) 0.32305(14) 0.57219(11) 0.0500(9) Uani 1 1 d . . . . . H139 H 0.4913 0.2915 0.5647 0.060 Uiso 1 1 calc R U . . . C140 C 0.47815(15) 0.34530(11) 0.60425(10) 0.0354(7) Uani 1 1 d . . . . . C141 C 0.57157(15) 0.46476(11) 0.60492(9) 0.0331(7) Uani 1 1 d . . . . . H141 H 0.5431 0.4791 0.6241 0.040 Uiso 1 1 calc R U . . . C142 C 0.65436(15) 0.46646(11) 0.63231(11) 0.0371(7) Uani 1 1 d . . . . . H14A H 0.6627 0.4488 0.6607 0.056 Uiso 1 1 calc R U . . . H14B H 0.6696 0.4990 0.6395 0.056 Uiso 1 1 calc R U . . . H14C H 0.6839 0.4527 0.6143 0.056 Uiso 1 1 calc R U . . . C143 C 0.5573(2) 0.49462(15) 0.56169(11) 0.0580(11) Uani 1 1 d . . . . . H14D H 0.5867 0.4824 0.5429 0.087 Uiso 1 1 calc R U . . . H14E H 0.5720 0.5270 0.5703 0.087 Uiso 1 1 calc R U . . . H14F H 0.5042 0.4935 0.5444 0.087 Uiso 1 1 calc R U . . . C1A4 C 0.5830(5) 0.3331(3) 0.5114(3) 0.0407(18) Uani 0.402(9) 1 d D U P D 1 H1A7 H 0.6126 0.3601 0.5055 0.049 Uiso 0.402(9) 1 calc R U P D 1 C1A5 C 0.6325(6) 0.2924(3) 0.5288(3) 0.0427(19) Uani 0.402(9) 1 d D U P D 1 H1A8 H 0.6040 0.2677 0.5380 0.064 Uiso 0.402(9) 1 calc R U P D 1 H1A9 H 0.6742 0.3019 0.5552 0.064 Uiso 0.402(9) 1 calc R U P D 1 H1AX H 0.6518 0.2806 0.5048 0.064 Uiso 0.402(9) 1 calc R U P D 1 C1B4 C 0.5740(3) 0.3125(3) 0.51769(17) 0.0402(14) Uani 0.598(9) 1 d D U P D 2 H1B7 H 0.5631 0.2800 0.5255 0.048 Uiso 0.598(9) 1 calc R U P D 2 C1B5 C 0.6567(3) 0.3151(3) 0.5270(2) 0.0464(16) Uani 0.598(9) 1 d D U P D 2 H1B8 H 0.6721 0.2924 0.5079 0.070 Uiso 0.598(9) 1 calc R U P D 2 H1B9 H 0.6817 0.3080 0.5592 0.070 Uiso 0.598(9) 1 calc R U P D 2 H1BX H 0.6706 0.3465 0.5201 0.070 Uiso 0.598(9) 1 calc R U P D 2 C146 C 0.5233(3) 0.3214(2) 0.47065(12) 0.0865(16) Uani 1 1 d D U . . . H14G H 0.5443 0.3133 0.4462 0.130 Uiso 0.402(9) 1 calc R U P D 1 H14H H 0.4897 0.3481 0.4613 0.130 Uiso 0.402(9) 1 calc R U P D 1 H14I H 0.4954 0.2947 0.4769 0.130 Uiso 0.402(9) 1 calc R U P D 1 H14J H 0.5334 0.2985 0.4496 0.130 Uiso 0.598(9) 1 calc R U P D 2 H14K H 0.5320 0.3529 0.4611 0.130 Uiso 0.598(9) 1 calc R U P D 2 H14L H 0.4713 0.3185 0.4704 0.130 Uiso 0.598(9) 1 calc R U P D 2 C147 C 0.42628(16) 0.31661(11) 0.62303(11) 0.0380(7) Uani 1 1 d . . . . . H147 H 0.4181 0.3342 0.6491 0.046 Uiso 1 1 calc R U . . . C148 C 0.4594(2) 0.26871(12) 0.64079(14) 0.0568(10) Uani 1 1 d . . . . . H14M H 0.4616 0.2493 0.6151 0.085 Uiso 1 1 calc R U . . . H14N H 0.4278 0.2535 0.6567 0.085 Uiso 1 1 calc R U . . . H14O H 0.5098 0.2728 0.6619 0.085 Uiso 1 1 calc R U . . . C149 C 0.35002(17) 0.30997(13) 0.58668(12) 0.0497(9) Uani 1 1 d . . . . . H14P H 0.3278 0.3405 0.5765 0.075 Uiso 1 1 calc R U . . . H14Q H 0.3170 0.2922 0.5997 0.075 Uiso 1 1 calc R U . . . H14R H 0.3567 0.2929 0.5606 0.075 Uiso 1 1 calc R U . . . C150 C 0.34595(13) 0.41978(9) 0.62943(8) 0.0236(5) Uani 1 1 d . . . . . C151 C 0.31722(15) 0.43999(11) 0.58544(9) 0.0327(6) Uani 1 1 d . . . . . C152 C 0.24090(16) 0.43948(12) 0.56333(10) 0.0387(7) Uani 1 1 d . . . . . H152 H 0.2228 0.4525 0.5336 0.046 Uiso 1 1 calc R U . . . C153 C 0.19024(15) 0.42068(11) 0.58298(10) 0.0351(7) Uani 1 1 d . . . . . C154 C 0.21841(14) 0.40104(10) 0.62570(9) 0.0299(6) Uani 1 1 d . . . . . H154 H 0.1846 0.3878 0.6397 0.036 Uiso 1 1 calc R U . . . C155 C 0.29483(14) 0.39981(9) 0.64935(9) 0.0246(5) Uani 1 1 d . . . . . C156 C 0.36637(16) 0.46204(12) 0.55976(10) 0.0401(8) Uani 1 1 d . . . . . H156 H 0.4183 0.4633 0.5813 0.048 Uiso 1 1 calc R U . . . C157 C 0.34359(18) 0.51217(13) 0.54432(11) 0.0497(9) Uani 1 1 d . . . . . H15D H 0.2921 0.5124 0.5240 0.075 Uiso 1 1 calc R U . . . H15E H 0.3769 0.5244 0.5280 0.075 Uiso 1 1 calc R U . . . H15F H 0.3472 0.5317 0.5710 0.075 Uiso 1 1 calc R U . . . C158 C 0.36854(18) 0.43113(15) 0.51987(10) 0.0546(10) Uani 1 1 d . . . . . H15G H 0.3866 0.4000 0.5312 0.082 Uiso 1 1 calc R U . . . H15H H 0.4022 0.4449 0.5046 0.082 Uiso 1 1 calc R U . . . H15I H 0.3183 0.4286 0.4982 0.082 Uiso 1 1 calc R U . . . C159 C 0.10631(16) 0.42291(12) 0.55942(10) 0.0435(8) Uani 1 1 d D U . . . H2A9 H 0.0800 0.4048 0.5777 0.052 Uiso 0.646(14) 1 calc R U P E 1 H2B9 H 0.0824 0.4198 0.5841 0.052 Uiso 0.354(14) 1 calc R U P E 2 C1A7 C 0.0806(4) 0.4740(2) 0.5564(3) 0.057(2) Uani 0.646(14) 1 d D U P E 1 H16D H 0.1065 0.4920 0.5387 0.086 Uiso 0.646(14) 1 calc R U P E 1 H16E H 0.0923 0.4871 0.5872 0.086 Uiso 0.646(14) 1 calc R U P E 1 H16F H 0.0266 0.4756 0.5414 0.086 Uiso 0.646(14) 1 calc R U P E 1 C1A6 C 0.0849(4) 0.4036(4) 0.5114(2) 0.076(2) Uani 0.646(14) 1 d D U P E 1 H1AY H 0.0307 0.4057 0.4976 0.115 Uiso 0.646(14) 1 calc R U P E 1 H1AZ H 0.1097 0.4218 0.4932 0.115 Uiso 0.646(14) 1 calc R U P E 1 H1AA H 0.1005 0.3709 0.5123 0.115 Uiso 0.646(14) 1 calc R U P E 1 C1B7 C 0.0768(10) 0.4676(5) 0.5348(7) 0.073(3) Uani 0.354(14) 1 d D U P E 2 H16M H 0.0915 0.4697 0.5070 0.109 Uiso 0.354(14) 1 calc R U P E 2 H16N H 0.0973 0.4942 0.5546 0.109 Uiso 0.354(14) 1 calc R U P E 2 H16O H 0.0222 0.4679 0.5268 0.109 Uiso 0.354(14) 1 calc R U P E 2 C1B6 C 0.0827(8) 0.3797(5) 0.5292(6) 0.072(4) Uani 0.354(14) 1 d D U P E 2 H1BY H 0.1034 0.3517 0.5469 0.107 Uiso 0.354(14) 1 calc R U P E 2 H1BZ H 0.0282 0.3776 0.5185 0.107 Uiso 0.354(14) 1 calc R U P E 2 H1BA H 0.1016 0.3821 0.5030 0.107 Uiso 0.354(14) 1 calc R U P E 2 C162 C 0.31779(14) 0.37748(9) 0.69638(9) 0.0264(6) Uani 1 1 d . . . . . H162 H 0.3735 0.3754 0.7069 0.032 Uiso 1 1 calc R U . . . C163 C 0.29498(16) 0.40790(10) 0.73064(10) 0.0335(6) Uani 1 1 d . . . . . H16G H 0.3166 0.4391 0.7313 0.050 Uiso 1 1 calc R U . . . H16H H 0.3133 0.3938 0.7610 0.050 Uiso 1 1 calc R U . . . H16I H 0.2405 0.4103 0.7216 0.050 Uiso 1 1 calc R U . . . C164 C 0.28739(16) 0.32772(10) 0.69616(10) 0.0355(7) Uani 1 1 d . . . . . H16J H 0.2328 0.3287 0.6878 0.053 Uiso 1 1 calc R U . . . H16K H 0.3076 0.3140 0.7266 0.053 Uiso 1 1 calc R U . . . H16L H 0.3024 0.3087 0.6740 0.053 Uiso 1 1 calc R U . . . 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 0.0181(3) 0.0201(3) 0.0173(3) 0.0009(3) 0.0056(2) -0.0023(3) Si2 0.0187(3) 0.0180(3) 0.0154(3) 0.0016(2) 0.0032(2) -0.0029(3) Si3 0.0163(3) 0.0182(3) 0.0169(3) 0.0012(2) 0.0037(2) -0.0025(2) Si4 0.0205(3) 0.0159(3) 0.0175(3) -0.0010(2) 0.0045(2) -0.0016(3) Si5 0.0172(3) 0.0152(3) 0.0156(3) 0.0011(2) 0.0042(2) 0.0005(2) Si6 0.0159(3) 0.0144(3) 0.0166(3) 0.0011(2) 0.0039(2) -0.0018(2) O1 0.0553(14) 0.0316(12) 0.0508(13) 0.0039(10) 0.0173(11) -0.0102(10) C1 0.0281(14) 0.0256(14) 0.0320(14) -0.0019(11) 0.0039(11) -0.0040(11) C2 0.0300(15) 0.0324(16) 0.0465(18) -0.0162(14) 0.0060(13) -0.0034(12) C3 0.049(2) 0.040(2) 0.075(3) -0.0213(18) 0.0102(18) 0.0010(16) C4 0.059(3) 0.054(3) 0.111(4) -0.043(3) 0.017(3) 0.007(2) C5 0.063(3) 0.098(4) 0.110(4) -0.069(3) 0.043(3) -0.016(3) C6 0.068(3) 0.091(4) 0.079(3) -0.039(3) 0.045(2) -0.014(2) C7 0.054(2) 0.051(2) 0.051(2) -0.0170(17) 0.0227(17) -0.0056(17) C8 0.0181(11) 0.0156(11) 0.0165(11) 0.0016(9) 0.0022(9) -0.0023(9) C9 0.0172(11) 0.0205(12) 0.0234(12) 0.0026(10) 0.0035(9) -0.0017(9) C10 0.0164(12) 0.0240(13) 0.0303(13) 0.0012(11) -0.0003(10) -0.0062(10) C11 0.0246(13) 0.0184(13) 0.0308(14) 0.0012(10) -0.0009(11) -0.0037(10) C12 0.0247(13) 0.0156(12) 0.0307(13) -0.0006(10) 0.0028(10) 0.0008(10) C13 0.0174(11) 0.0193(12) 0.0199(11) 0.0015(9) 0.0012(9) -0.0013(9) C14 0.0184(12) 0.0205(13) 0.0403(15) 0.0005(11) 0.0106(11) -0.0017(10) C15 0.0187(13) 0.0290(15) 0.0529(18) 0.0057(13) 0.0064(12) 0.0000(11) C16 0.0297(15) 0.0347(17) 0.0497(18) -0.0026(14) 0.0206(13) -0.0061(12) C17 0.0263(14) 0.0174(13) 0.0558(19) -0.0019(13) -0.0016(13) -0.0051(11) C18 0.0425(18) 0.0316(17) 0.0453(18) -0.0075(14) 0.0002(14) -0.0128(14) C19 0.062(2) 0.0352(19) 0.062(2) 0.0194(17) -0.0133(18) -0.0241(17) C20 0.0192(12) 0.0140(12) 0.0333(14) -0.0006(10) 0.0079(10) 0.0003(9) C21 0.0193(13) 0.0392(17) 0.0370(15) -0.0021(13) 0.0019(11) -0.0001(12) C22 0.0272(14) 0.0262(14) 0.0417(16) -0.0008(12) 0.0118(12) 0.0022(11) C23 0.0220(12) 0.0205(12) 0.0160(11) 0.0013(9) 0.0018(9) -0.0001(10) C24 0.0249(13) 0.0280(14) 0.0239(13) 0.0004(11) 0.0074(10) -0.0033(11) C25 0.0350(15) 0.0375(16) 0.0243(13) -0.0051(12) 0.0129(11) -0.0058(12) C26 0.0319(14) 0.0297(15) 0.0252(13) -0.0070(11) 0.0058(11) -0.0013(12) C27 0.0290(14) 0.0229(14) 0.0285(13) -0.0036(11) 0.0058(11) -0.0060(11) C28 0.0220(12) 0.0204(12) 0.0206(12) 0.0033(10) 0.0039(9) 0.0001(10) C29 0.0517(18) 0.0390(17) 0.0282(14) -0.0099(12) 0.0220(13) -0.0229(14) C30 0.127(4) 0.058(2) 0.0295(17) 0.0047(16) 0.013(2) -0.049(2) C31A 0.064(4) 0.075(6) 0.063(9) -0.025(6) 0.051(5) -0.038(4) C31B 0.057(4) 0.071(7) 0.065(9) -0.031(6) 0.045(5) -0.028(3) C32 0.0462(18) 0.0339(17) 0.0337(15) -0.0130(13) 0.0143(13) -0.0092(14) C33 0.145(5) 0.060(3) 0.0304(19) -0.0185(18) 0.013(2) -0.015(3) C34 0.061(2) 0.043(2) 0.081(3) -0.029(2) 0.027(2) -0.0043(18) C35 0.0370(15) 0.0278(14) 0.0194(12) -0.0053(10) 0.0073(11) -0.0161(12) C36 0.0457(18) 0.0417(19) 0.0353(16) 0.0143(14) -0.0052(14) -0.0214(15) C37 0.0367(16) 0.0293(16) 0.0480(18) -0.0071(13) 0.0205(14) -0.0091(13) C38 0.0246(12) 0.0180(12) 0.0165(11) 0.0005(9) 0.0065(9) -0.0017(10) C39 0.0248(13) 0.0229(13) 0.0179(11) 0.0024(10) 0.0058(10) -0.0042(10) C40 0.0291(14) 0.0225(14) 0.0361(15) 0.0068(11) 0.0112(12) -0.0065(11) C41 0.0328(15) 0.0237(14) 0.0506(18) 0.0108(13) 0.0142(13) 0.0011(12) C42 0.0228(14) 0.0275(15) 0.0560(19) 0.0119(13) 0.0107(13) 0.0013(11) C43 0.0233(12) 0.0220(13) 0.0269(13) 0.0033(10) 0.0074(10) -0.0016(10) C44 0.0253(13) 0.0229(14) 0.0381(15) 0.0095(12) -0.0003(11) -0.0062(11) C45 0.0331(16) 0.0437(19) 0.063(2) -0.0092(16) 0.0212(15) -0.0127(14) C46 0.0494(19) 0.047(2) 0.0280(15) 0.0063(13) -0.0039(13) -0.0260(15) C47 0.0344(17) 0.0279(17) 0.092(3) 0.0237(17) 0.0185(18) 0.0028(13) C48 0.123(4) 0.064(3) 0.100(4) 0.051(3) 0.017(3) 0.024(3) C49 0.068(3) 0.0258(19) 0.152(5) 0.007(2) 0.051(3) 0.0048(18) C50 0.0222(13) 0.0196(13) 0.0382(15) 0.0049(11) 0.0043(11) -0.0017(10) C51 0.065(2) 0.056(2) 0.066(2) 0.026(2) -0.028(2) -0.034(2) C52 0.051(2) 0.0368(19) 0.100(3) -0.0129(19) 0.051(2) -0.0134(16) C53 0.0174(11) 0.0176(12) 0.0207(11) 0.0017(9) 0.0044(9) -0.0009(9) C54 0.0244(13) 0.0231(13) 0.0227(12) -0.0005(10) 0.0042(10) 0.0003(10) C55 0.0273(14) 0.0315(15) 0.0214(12) -0.0017(11) -0.0008(10) -0.0012(11) C56 0.0212(13) 0.0256(14) 0.0341(14) 0.0026(11) 0.0010(11) 0.0004(10) C57 0.0189(12) 0.0254(14) 0.0339(14) 0.0002(11) 0.0067(10) 0.0035(10) C58 0.0205(12) 0.0184(12) 0.0245(12) 0.0010(10) 0.0057(10) 0.0001(9) C59 0.0271(14) 0.0451(18) 0.0228(13) -0.0102(12) 0.0030(11) 0.0003(12) C60 0.0419(18) 0.087(3) 0.0190(14) -0.0010(15) 0.0068(13) 0.0069(18) C61 0.0381(18) 0.054(2) 0.058(2) -0.0334(18) 0.0101(16) -0.0020(16) C62 0.0202(13) 0.0473(18) 0.0367(16) -0.0017(13) -0.0036(11) 0.0034(12) C63 0.050(2) 0.068(3) 0.113(4) 0.028(3) -0.017(2) 0.015(2) C64A 0.022(6) 0.065(6) 0.073(9) -0.018(6) -0.007(7) 0.000(5) C64B 0.032(2) 0.078(4) 0.068(4) -0.024(3) -0.018(3) 0.011(2) C65 0.0176(12) 0.0288(14) 0.0303(13) -0.0057(11) 0.0084(10) 0.0024(10) C66 0.0336(15) 0.0342(16) 0.0293(14) -0.0035(12) 0.0107(12) 0.0058(12) C67 0.0346(16) 0.0279(15) 0.0426(17) -0.0077(13) 0.0124(13) 0.0020(12) C68 0.0211(12) 0.0170(12) 0.0173(11) 0.0020(9) 0.0057(9) -0.0005(9) C69 0.0252(13) 0.0203(13) 0.0266(13) 0.0047(10) 0.0087(10) 0.0035(10) C70 0.0342(15) 0.0203(13) 0.0347(15) 0.0109(11) 0.0115(12) 0.0050(11) C71 0.0331(14) 0.0274(14) 0.0255(13) 0.0078(11) 0.0121(11) -0.0008(11) C72 0.0285(13) 0.0263(14) 0.0235(12) 0.0029(10) 0.0111(10) 0.0030(11) C73 0.0215(12) 0.0201(12) 0.0205(12) 0.0025(10) 0.0051(9) 0.0004(10) C74 0.0353(15) 0.0199(13) 0.0424(16) 0.0080(12) 0.0199(13) 0.0059(11) C75 0.0415(18) 0.0367(18) 0.059(2) 0.0215(15) 0.0225(16) 0.0198(14) C76 0.062(2) 0.0247(16) 0.062(2) 0.0004(15) 0.0343(18) 0.0059(15) C77 0.0471(18) 0.0300(16) 0.0358(15) 0.0124(12) 0.0226(13) 0.0053(13) C78 0.073(2) 0.043(2) 0.0329(16) 0.0106(14) 0.0180(16) 0.0013(17) C79 0.061(2) 0.047(2) 0.0460(19) 0.0083(16) 0.0286(17) -0.0146(17) C80 0.0272(13) 0.0190(12) 0.0262(13) 0.0028(10) 0.0138(10) 0.0022(10) C81 0.057(2) 0.0277(16) 0.0393(16) -0.0039(13) 0.0257(15) 0.0024(14) C82 0.0245(14) 0.0294(15) 0.0461(17) 0.0100(13) 0.0162(12) 0.0071(11) Si7 0.0171(3) 0.0204(3) 0.0236(3) 0.0041(3) 0.0074(3) 0.0028(3) Si8 0.0221(3) 0.0174(3) 0.0253(3) 0.0005(3) 0.0088(3) 0.0000(3) Si9 0.0199(3) 0.0188(3) 0.0261(3) 0.0030(3) 0.0103(3) 0.0015(3) Si10 0.0208(3) 0.0166(3) 0.0197(3) 0.0040(3) 0.0041(3) 0.0024(3) Si11 0.0173(3) 0.0244(4) 0.0193(3) 0.0047(3) 0.0050(3) 0.0051(3) Si12 0.0180(3) 0.0184(3) 0.0270(3) 0.0075(3) 0.0093(3) 0.0049(3) O2 0.0577(14) 0.0261(11) 0.0514(13) -0.0020(10) 0.0152(11) 0.0087(10) C83 0.0308(14) 0.0205(14) 0.0320(14) 0.0015(11) -0.0009(11) 0.0015(11) C84 0.0243(13) 0.0271(15) 0.0382(16) 0.0127(12) -0.0003(11) -0.0003(11) C85 0.0425(18) 0.0373(18) 0.0462(18) 0.0100(14) 0.0146(14) -0.0085(14) C86 0.053(2) 0.061(2) 0.058(2) 0.0105(19) 0.0257(18) -0.0059(18) C87 0.043(2) 0.062(3) 0.075(3) 0.028(2) 0.0226(19) -0.0038(18) C88 0.0365(18) 0.0371(19) 0.085(3) 0.0284(19) 0.0082(18) -0.0080(15) C89 0.0411(18) 0.0307(17) 0.061(2) 0.0121(15) 0.0025(16) -0.0028(14) C90 0.0224(12) 0.0214(13) 0.0318(14) 0.0094(11) 0.0113(11) 0.0053(10) C91 0.0222(13) 0.0211(13) 0.0413(15) 0.0065(11) 0.0126(11) 0.0049(10) C92 0.0240(13) 0.0256(14) 0.0422(16) 0.0088(12) 0.0118(12) 0.0080(11) C93 0.0340(15) 0.0205(13) 0.0346(15) 0.0084(11) 0.0104(12) 0.0075(11) C94 0.0291(14) 0.0215(13) 0.0361(15) 0.0064(11) 0.0129(12) -0.0009(11) C95 0.0248(13) 0.0239(14) 0.0282(13) 0.0092(11) 0.0079(10) 0.0023(10) C96 0.0220(13) 0.0206(14) 0.065(2) 0.0108(13) 0.0181(13) 0.0080(11) C97 0.0223(14) 0.0303(17) 0.087(3) 0.0047(16) 0.0182(16) 0.0049(12) C98 0.0398(17) 0.0322(17) 0.075(2) 0.0136(16) 0.0370(17) 0.0092(14) C99 0.0382(16) 0.0187(14) 0.0577(19) 0.0107(13) 0.0175(14) 0.0064(12) C100 0.049(2) 0.0408(19) 0.059(2) 0.0243(16) 0.0215(17) 0.0195(15) C101 0.068(2) 0.0300(18) 0.067(2) -0.0025(16) 0.024(2) 0.0118(16) C102 0.0263(13) 0.0252(14) 0.0385(15) 0.0120(12) 0.0151(12) 0.0023(11) C103 0.0379(18) 0.055(2) 0.067(2) 0.0299(18) 0.0314(17) 0.0102(16) C104 0.0292(15) 0.0405(18) 0.054(2) 0.0070(15) 0.0099(14) -0.0023(13) C105 0.0312(14) 0.0200(13) 0.0258(13) 0.0000(10) 0.0094(11) -0.0025(10) C106 0.0389(16) 0.0220(14) 0.0355(15) -0.0033(11) 0.0179(12) -0.0002(12) C107 0.0486(19) 0.0223(15) 0.0512(18) -0.0061(13) 0.0264(15) 0.0001(13) C108 0.0501(19) 0.0236(15) 0.0441(17) -0.0102(13) 0.0207(15) -0.0071(13) C109 0.0361(16) 0.0328(16) 0.0439(17) -0.0074(13) 0.0150(13) -0.0110(13) C110 0.0340(15) 0.0258(14) 0.0350(15) -0.0034(12) 0.0119(12) -0.0056(12) C111 0.0375(16) 0.0243(15) 0.0499(18) -0.0025(13) 0.0189(14) 0.0038(12) C112 0.051(2) 0.0398(19) 0.062(2) -0.0013(17) 0.0121(17) 0.0172(16) C113 0.054(2) 0.0368(18) 0.061(2) -0.0032(16) 0.0339(18) 0.0047(15) C114 0.0492(19) 0.0266(16) 0.056(2) -0.0085(14) 0.0209(16) -0.0042(14) C115 0.073(3) 0.0220(16) 0.067(2) 0.0045(15) 0.029(2) -0.0024(16) C116 0.102(3) 0.052(2) 0.048(2) 0.0028(18) -0.002(2) -0.032(2) C117 0.0250(14) 0.0268(15) 0.0510(18) 0.0011(13) 0.0062(13) -0.0061(11) C118 0.0345(17) 0.0346(18) 0.081(3) -0.0020(17) 0.0250(17) -0.0005(14) C119 0.0421(19) 0.047(2) 0.074(3) 0.0011(19) -0.0115(18) -0.0065(16) C120 0.0232(12) 0.0211(13) 0.0226(12) -0.0005(10) 0.0049(10) -0.0017(10) C121 0.0317(14) 0.0284(15) 0.0281(14) -0.0008(11) 0.0097(11) -0.0008(11) C122 0.0413(17) 0.0360(17) 0.0295(14) 0.0045(12) 0.0144(13) -0.0009(13) C123 0.0421(17) 0.0341(17) 0.0338(15) 0.0093(13) 0.0097(13) 0.0016(13) C124 0.0380(16) 0.0296(15) 0.0360(15) 0.0056(12) 0.0084(13) 0.0097(13) C125 0.0236(13) 0.0247(14) 0.0253(13) 0.0001(10) 0.0024(10) -0.0018(10) C126 0.059(2) 0.0391(18) 0.0370(16) 0.0038(14) 0.0264(15) 0.0145(15) C127 0.139(5) 0.057(3) 0.051(2) -0.013(2) 0.027(3) 0.028(3) C128 0.061(2) 0.070(3) 0.092(3) 0.030(2) 0.051(2) 0.028(2) C129 0.067(2) 0.044(2) 0.0455(18) 0.0195(15) 0.0195(16) 0.0135(16) C1A0 0.071(4) 0.081(5) 0.054(4) 0.034(3) 0.018(3) 0.006(4) C1A1 0.063(4) 0.048(4) 0.089(5) 0.034(4) 0.024(4) 0.000(3) C1B0 0.048(4) 0.078(6) 0.059(4) 0.040(4) 0.019(3) 0.010(3) C1B1 0.061(4) 0.078(5) 0.079(5) 0.048(4) 0.030(4) 0.013(4) C132 0.0248(13) 0.0303(15) 0.0261(13) 0.0031(11) 0.0044(11) 0.0067(11) C133 0.0253(14) 0.0390(17) 0.0412(16) 0.0053(13) 0.0046(12) 0.0067(12) C134 0.0368(16) 0.0401(18) 0.0341(16) -0.0035(13) 0.0013(13) 0.0121(13) C135 0.0183(12) 0.0405(16) 0.0181(12) 0.0005(11) 0.0013(9) 0.0126(11) C136 0.0222(13) 0.0532(19) 0.0210(13) 0.0065(12) 0.0041(10) 0.0127(12) C137 0.0237(14) 0.089(3) 0.0230(14) -0.0017(16) 0.0083(11) 0.0147(16) C138 0.0271(16) 0.095(3) 0.0410(18) -0.0326(19) 0.0026(14) 0.0155(18) C139 0.0285(16) 0.068(2) 0.0475(19) -0.0301(17) 0.0027(14) 0.0086(16) C140 0.0228(13) 0.0454(18) 0.0317(15) -0.0099(13) -0.0010(11) 0.0111(12) C141 0.0275(14) 0.0510(19) 0.0263(14) 0.0132(13) 0.0162(11) 0.0131(13) C142 0.0270(14) 0.0416(18) 0.0471(17) 0.0079(14) 0.0179(13) 0.0095(13) C143 0.050(2) 0.090(3) 0.0421(19) 0.0336(19) 0.0259(16) 0.023(2) C1A4 0.049(3) 0.042(4) 0.037(3) -0.007(3) 0.022(3) 0.002(3) C1A5 0.052(4) 0.042(4) 0.043(3) -0.004(3) 0.028(3) 0.003(3) C1B4 0.038(2) 0.047(4) 0.039(2) -0.020(3) 0.017(2) -0.006(2) C1B5 0.044(3) 0.054(4) 0.047(3) -0.016(3) 0.023(2) 0.002(3) C146 0.086(3) 0.141(5) 0.0307(18) -0.014(2) 0.0154(18) 0.043(3) C147 0.0308(15) 0.0366(17) 0.0437(17) -0.0149(14) 0.0069(13) 0.0020(13) C148 0.051(2) 0.042(2) 0.069(2) -0.0163(18) 0.0074(18) 0.0065(16) C149 0.0329(17) 0.057(2) 0.054(2) -0.0225(17) 0.0069(15) -0.0024(15) C150 0.0196(12) 0.0284(14) 0.0228(12) 0.0053(10) 0.0067(10) 0.0084(10) C151 0.0245(14) 0.0478(18) 0.0255(13) 0.0087(12) 0.0071(11) 0.0102(12) C152 0.0288(15) 0.059(2) 0.0243(14) 0.0120(14) 0.0024(11) 0.0112(14) C153 0.0208(13) 0.0463(18) 0.0346(15) 0.0026(13) 0.0030(11) 0.0058(12) C154 0.0219(13) 0.0337(15) 0.0333(14) 0.0048(12) 0.0075(11) 0.0019(11) C155 0.0208(12) 0.0238(13) 0.0275(13) 0.0020(10) 0.0050(10) 0.0040(10) C156 0.0253(14) 0.067(2) 0.0272(14) 0.0211(14) 0.0076(11) 0.0149(14) C157 0.0338(17) 0.076(3) 0.0429(18) 0.0323(18) 0.0172(14) 0.0146(16) C158 0.0386(18) 0.098(3) 0.0284(16) 0.0199(18) 0.0118(14) 0.0247(19) C159 0.0209(14) 0.064(2) 0.0389(16) 0.0077(15) -0.0004(12) 0.0051(14) C1A7 0.021(2) 0.074(4) 0.062(5) 0.015(3) -0.009(3) 0.010(2) C1A6 0.041(3) 0.114(6) 0.059(4) -0.022(4) -0.007(3) 0.006(4) C1B7 0.037(5) 0.096(5) 0.070(7) 0.022(5) -0.008(6) 0.010(4) C1B6 0.035(5) 0.105(7) 0.067(7) -0.026(6) 0.004(6) 0.012(6) C162 0.0196(12) 0.0306(15) 0.0283(13) 0.0056(11) 0.0065(10) -0.0003(10) C163 0.0373(16) 0.0330(16) 0.0330(15) 0.0023(12) 0.0146(12) -0.0049(12) C164 0.0345(15) 0.0283(15) 0.0421(17) 0.0055(13) 0.0095(13) -0.0024(12) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Si4 Si1 Si6 76.11(3) Si4 Si1 Si2 95.76(3) Si6 Si1 Si2 100.21(3) Si4 Si1 Si3 55.82(3) Si6 Si1 Si3 55.94(2) Si2 Si1 Si3 55.67(2) C38 Si2 C23 111.88(10) C38 Si2 Si3 116.96(8) C23 Si2 Si3 119.28(8) C38 Si2 Si1 123.92(8) C23 Si2 Si1 110.66(8) Si3 Si2 Si1 68.01(3) Si4 Si3 Si6 75.37(3) Si4 Si3 Si2 95.53(3) Si6 Si3 Si2 100.40(3) Si4 Si3 Si1 54.86(3) Si6 Si3 Si1 55.52(2) Si2 Si3 Si1 56.32(3) C1 Si4 Si1 132.97(9) C1 Si4 Si5 118.74(9) Si1 Si4 Si5 95.95(3) C1 Si4 Si3 133.18(9) Si1 Si4 Si3 69.31(3) Si5 Si4 Si3 92.43(3) C53 Si5 C68 107.03(10) C53 Si5 Si4 124.74(8) C68 Si5 Si4 111.13(8) C53 Si5 Si6 111.08(8) C68 Si5 Si6 126.44(8) Si4 Si5 Si6 75.20(3) C8 Si6 Si1 120.38(8) C8 Si6 Si3 134.35(8) Si1 Si6 Si3 68.54(3) C8 Si6 Si5 128.82(7) Si1 Si6 Si5 94.25(3) Si3 Si6 Si5 91.22(3) O1 C1 C2 120.1(3) O1 C1 Si4 116.7(2) C2 C1 Si4 122.6(2) C7 C2 C3 119.6(3) C7 C2 C1 121.5(3) C3 C2 C1 119.0(3) C4 C3 C2 119.9(4) C4 C3 H3 120.0 C2 C3 H3 120.0 C3 C4 C5 119.4(4) C3 C4 H4 120.3 C5 C4 H4 120.3 C6 C5 C4 120.4(4) C6 C5 H5 119.8 C4 C5 H5 119.8 C7 C6 C5 120.9(5) C7 C6 H6 119.6 C5 C6 H6 119.6 C6 C7 C2 119.8(4) C6 C7 H7 120.1 C2 C7 H7 120.1 C13 C8 C9 118.5(2) C13 C8 Si6 123.31(17) C9 C8 Si6 118.08(18) C10 C9 C8 119.3(2) C10 C9 C14 117.3(2) C8 C9 C14 123.3(2) C11 C10 C9 122.4(2) C11 C10 H10 118.8 C9 C10 H10 118.8 C12 C11 C10 117.8(2) C12 C11 C17 121.0(2) C10 C11 C17 121.2(2) C11 C12 C13 122.3(2) C11 C12 H12 118.9 C13 C12 H12 118.9 C12 C13 C8 119.6(2) C12 C13 C20 118.0(2) C8 C13 C20 122.4(2) C9 C14 C16 110.4(2) C9 C14 C15 113.1(2) C16 C14 C15 109.7(2) C9 C14 H14 107.8 C16 C14 H14 107.8 C15 C14 H14 107.8 C14 C15 H15A 109.5 C14 C15 H15B 109.5 H15A C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C14 C16 H16A 109.5 C14 C16 H16B 109.5 H16A C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C11 C17 C19 111.0(3) C11 C17 C18 111.9(2) C19 C17 C18 110.5(3) C11 C17 H17 107.8 C19 C17 H17 107.8 C18 C17 H17 107.8 C17 C18 H18A 109.5 C17 C18 H18B 109.5 H18A C18 H18B 109.5 C17 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C17 C19 H19A 109.5 C17 C19 H19B 109.5 H19A C19 H19B 109.5 C17 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C13 C20 C21 111.5(2) C13 C20 C22 112.2(2) C21 C20 C22 110.5(2) C13 C20 H20 107.5 C21 C20 H20 107.5 C22 C20 H20 107.5 C20 C21 H21A 109.5 C20 C21 H21B 109.5 H21A C21 H21B 109.5 C20 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C20 C22 H22A 109.5 C20 C22 H22B 109.5 H22A C22 H22B 109.5 C20 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C24 C23 C28 117.2(2) C24 C23 Si2 116.19(18) C28 C23 Si2 126.53(18) C25 C24 C23 120.9(2) C25 C24 C29 116.4(2) C23 C24 C29 122.7(2) C26 C25 C24 122.1(2) C26 C25 H25 118.9 C24 C25 H25 118.9 C27 C26 C25 116.9(2) C27 C26 C32 121.4(3) C25 C26 C32 121.6(3) C26 C27 C28 123.6(2) C26 C27 H27 118.2 C28 C27 H27 118.2 C27 C28 C23 119.2(2) C27 C28 C35 115.2(2) C23 C28 C35 125.6(2) C24 C29 C31A 115.6(9) C24 C29 C30 110.2(3) C31A C29 C30 103.3(12) C24 C29 C31B 107.7(10) C30 C29 C31B 121.9(12) C24 C29 H29A 109.2 C31A C29 H29A 109.2 C30 C29 H29A 109.2 C24 C29 H29B 105.3 C30 C29 H29B 105.3 C31B C29 H29B 105.3 C29 C30 H30A 109.5 C29 C30 H30B 109.5 H30A C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 C29 C31A H31A 109.5 C29 C31A H31B 109.5 H31A C31A H31B 109.5 C29 C31A H31C 109.5 H31A C31A H31C 109.5 H31B C31A H31C 109.5 C29 C31B H31D 109.5 C29 C31B H31E 109.5 H31D C31B H31E 109.5 C29 C31B H31F 109.5 H31D C31B H31F 109.5 H31E C31B H31F 109.5 C34 C32 C26 109.9(3) C34 C32 C33 110.4(3) C26 C32 C33 113.3(3) C34 C32 H32 107.7 C26 C32 H32 107.7 C33 C32 H32 107.7 C32 C33 H33A 109.5 C32 C33 H33B 109.5 H33A C33 H33B 109.5 C32 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C32 C34 H34A 109.5 C32 C34 H34B 109.5 H34A C34 H34B 109.5 C32 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C28 C35 C37 112.6(2) C28 C35 C36 110.5(2) C37 C35 C36 109.0(2) C28 C35 H35 108.2 C37 C35 H35 108.2 C36 C35 H35 108.2 C35 C36 H36A 109.5 C35 C36 H36B 109.5 H36A C36 H36B 109.5 C35 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C35 C37 H37A 109.5 C35 C37 H37B 109.5 H37A C37 H37B 109.5 C35 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C43 C38 C39 117.2(2) C43 C38 Si2 116.78(18) C39 C38 Si2 126.00(18) C40 C39 C38 119.5(2) C40 C39 C44 115.0(2) C38 C39 C44 125.5(2) C41 C40 C39 123.0(2) C41 C40 H40 118.5 C39 C40 H40 118.5 C40 C41 C42 117.2(3) C40 C41 C47 121.4(3) C42 C41 C47 121.4(3) C41 C42 C43 122.5(3) C41 C42 H42 118.7 C43 C42 H42 118.7 C42 C43 C38 120.6(2) C42 C43 C50 116.6(2) C38 C43 C50 122.8(2) C39 C44 C45 112.9(2) C39 C44 C46 111.0(3) C45 C44 C46 107.9(2) C39 C44 H44 108.3 C45 C44 H44 108.3 C46 C44 H44 108.3 C44 C45 H45A 109.5 C44 C45 H45B 109.5 H45A C45 H45B 109.5 C44 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C44 C46 H46A 109.5 C44 C46 H46B 109.5 H46A C46 H46B 109.5 C44 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C49 C47 C48 111.5(4) C49 C47 C41 111.4(3) C48 C47 C41 110.8(3) C49 C47 H47 107.6 C48 C47 H47 107.6 C41 C47 H47 107.6 C47 C48 H48A 109.5 C47 C48 H48B 109.5 H48A C48 H48B 109.5 C47 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 C47 C49 H49A 109.5 C47 C49 H49B 109.5 H49A C49 H49B 109.5 C47 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 C51 C50 C52 111.6(3) C51 C50 C43 111.4(2) C52 C50 C43 111.1(2) C51 C50 H50 107.5 C52 C50 H50 107.5 C43 C50 H50 107.5 C50 C51 H51A 109.5 C50 C51 H51B 109.5 H51A C51 H51B 109.5 C50 C51 H51C 109.5 H51A C51 H51C 109.5 H51B C51 H51C 109.5 C50 C52 H52A 109.5 C50 C52 H52B 109.5 H52A C52 H52B 109.5 C50 C52 H52C 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C54 C53 C58 118.1(2) C54 C53 Si5 117.20(18) C58 C53 Si5 124.63(17) C55 C54 C53 120.2(2) C55 C54 C59 116.9(2) C53 C54 C59 122.9(2) C56 C55 C54 122.0(2) C56 C55 H55 119.0 C54 C55 H55 119.0 C57 C56 C55 117.6(2) C57 C56 C62 119.7(2) C55 C56 C62 122.7(2) C56 C57 C58 123.2(2) C56 C57 H57 118.4 C58 C57 H57 118.4 C57 C58 C53 118.9(2) C57 C58 C65 117.2(2) C53 C58 C65 124.0(2) C54 C59 C60 110.1(3) C54 C59 C61 113.2(2) C60 C59 C61 110.8(3) C54 C59 H59 107.5 C60 C59 H59 107.5 C61 C59 H59 107.5 C59 C60 H60A 109.5 C59 C60 H60B 109.5 H60A C60 H60B 109.5 C59 C60 H60C 109.5 H60A C60 H60C 109.5 H60B C60 H60C 109.5 C59 C61 H61A 109.5 C59 C61 H61B 109.5 H61A C61 H61B 109.5 C59 C61 H61C 109.5 H61A C61 H61C 109.5 H61B C61 H61C 109.5 C64B C62 C63 106.9(5) C64A C62 C63 135.8(11) C64B C62 C56 115.0(3) C64A C62 C56 108.7(8) C63 C62 C56 109.8(3) C64A C62 H62A 97.7 C63 C62 H62A 97.7 C56 C62 H62A 97.7 C64B C62 H62B 108.3 C63 C62 H62B 108.3 C56 C62 H62B 108.3 C62 C63 H63A 109.5 C62 C63 H63B 109.5 H63A C63 H63B 109.5 C62 C63 H63C 109.5 H63A C63 H63C 109.5 H63B C63 H63C 109.5 C62 C64A H64A 109.5 C62 C64A H64B 109.5 H64A C64A H64B 109.5 C62 C64A H64C 109.5 H64A C64A H64C 109.5 H64B C64A H64C 109.5 C62 C64B H64D 109.5 C62 C64B H64E 109.5 H64D C64B H64E 109.5 C62 C64B H64F 109.5 H64D C64B H64F 109.5 H64E C64B H64F 109.5 C58 C65 C66 111.0(2) C58 C65 C67 113.2(2) C66 C65 C67 110.5(2) C58 C65 H65 107.3 C66 C65 H65 107.3 C67 C65 H65 107.3 C65 C66 H66A 109.5 C65 C66 H66B 109.5 H66A C66 H66B 109.5 C65 C66 H66C 109.5 H66A C66 H66C 109.5 H66B C66 H66C 109.5 C65 C67 H67A 109.5 C65 C67 H67B 109.5 H67A C67 H67B 109.5 C65 C67 H67C 109.5 H67A C67 H67C 109.5 H67B C67 H67C 109.5 C73 C68 C69 117.4(2) C73 C68 Si5 124.83(18) C69 C68 Si5 117.66(18) C70 C69 C68 119.9(2) C70 C69 C74 116.5(2) C68 C69 C74 123.5(2) C71 C70 C69 122.6(2) C71 C70 H70 118.7 C69 C70 H70 118.7 C72 C71 C70 117.4(2) C72 C71 C77 120.7(2) C70 C71 C77 121.9(2) C71 C72 C73 122.6(2) C71 C72 H72 118.7 C73 C72 H72 118.7 C72 C73 C68 120.1(2) C72 C73 C80 116.0(2) C68 C73 C80 124.0(2) C69 C74 C76 112.4(2) C69 C74 C75 110.9(2) C76 C74 C75 108.4(2) C69 C74 H74 108.3 C76 C74 H74 108.3 C75 C74 H74 108.3 C74 C75 H75A 109.5 C74 C75 H75B 109.5 H75A C75 H75B 109.5 C74 C75 H75C 109.5 H75A C75 H75C 109.5 H75B C75 H75C 109.5 C74 C76 H76A 109.5 C74 C76 H76B 109.5 H76A C76 H76B 109.5 C74 C76 H76C 109.5 H76A C76 H76C 109.5 H76B C76 H76C 109.5 C79 C77 C71 111.8(2) C79 C77 C78 112.0(3) C71 C77 C78 110.6(3) C79 C77 H77 107.4 C71 C77 H77 107.4 C78 C77 H77 107.4 C77 C78 H78A 109.5 C77 C78 H78B 109.5 H78A C78 H78B 109.5 C77 C78 H78C 109.5 H78A C78 H78C 109.5 H78B C78 H78C 109.5 C77 C79 H79A 109.5 C77 C79 H79B 109.5 H79A C79 H79B 109.5 C77 C79 H79C 109.5 H79A C79 H79C 109.5 H79B C79 H79C 109.5 C73 C80 C82 110.1(2) C73 C80 C81 112.8(2) C82 C80 C81 110.4(2) C73 C80 H80 107.8 C82 C80 H80 107.8 C81 C80 H80 107.8 C80 C81 H81A 109.5 C80 C81 H81B 109.5 H81A C81 H81B 109.5 C80 C81 H81C 109.5 H81A C81 H81C 109.5 H81B C81 H81C 109.5 C80 C82 H82A 109.5 C80 C82 H82B 109.5 H82A C82 H82B 109.5 C80 C82 H82C 109.5 H82A C82 H82C 109.5 H82B C82 H82C 109.5 Si10 Si7 Si8 95.50(3) Si10 Si7 Si12 75.59(3) Si8 Si7 Si12 100.17(3) Si10 Si7 Si9 54.91(3) Si8 Si7 Si9 56.31(3) Si12 Si7 Si9 55.41(3) C105 Si8 C120 117.81(11) C105 Si8 Si7 114.07(8) C120 Si8 Si7 116.55(8) C105 Si8 Si9 121.38(9) C120 Si8 Si9 109.51(8) Si7 Si8 Si9 68.07(3) Si10 Si9 Si12 76.41(3) Si10 Si9 Si8 95.72(3) Si12 Si9 Si8 100.06(3) Si10 Si9 Si7 55.89(3) Si12 Si9 Si7 55.96(3) Si8 Si9 Si7 55.62(3) C83 Si10 Si9 131.61(9) C83 Si10 Si7 132.62(9) Si9 Si10 Si7 69.21(3) C83 Si10 Si11 120.79(9) Si9 Si10 Si11 95.92(3) Si7 Si10 Si11 91.67(3) C150 Si11 C135 107.71(11) C150 Si11 Si10 124.98(8) C135 Si11 Si10 111.10(8) C150 Si11 Si12 110.79(9) C135 Si11 Si12 125.46(9) Si10 Si11 Si12 75.28(3) C90 Si12 Si9 119.99(9) C90 Si12 Si7 134.69(9) Si9 Si12 Si7 68.63(3) C90 Si12 Si11 128.91(9) Si9 Si12 Si11 94.62(3) Si7 Si12 Si11 90.77(3) O2 C83 C84 120.7(3) O2 C83 Si10 117.4(2) C84 C83 Si10 121.5(2) C85 C84 C89 119.2(3) C85 C84 C83 121.6(3) C89 C84 C83 119.2(3) C86 C85 C84 120.7(3) C86 C85 H85 119.7 C84 C85 H85 119.7 C87 C86 C85 120.1(4) C87 C86 H86 119.9 C85 C86 H86 119.9 C86 C87 C88 120.1(3) C86 C87 H87 119.9 C88 C87 H87 119.9 C87 C88 C89 120.2(3) C87 C88 H88 119.9 C89 C88 H88 119.9 C88 C89 C84 119.6(4) C88 C89 H89 120.2 C84 C89 H89 120.2 C95 C90 C91 118.7(2) C95 C90 Si12 123.79(19) C91 C90 Si12 117.43(19) C92 C91 C90 118.9(2) C92 C91 C96 117.5(2) C90 C91 C96 123.5(2) C93 C92 C91 122.6(2) C93 C92 H92 118.7 C91 C92 H92 118.7 C94 C93 C92 117.8(2) C94 C93 C99 121.2(3) C92 C93 C99 121.1(2) C93 C94 C95 122.4(2) C93 C94 H94 118.8 C95 C94 H94 118.8 C94 C95 C90 119.5(2) C94 C95 C102 118.0(2) C90 C95 C102 122.4(2) C91 C96 C97 112.9(2) C91 C96 C98 111.7(3) C97 C96 C98 108.9(2) C91 C96 H96 107.7 C97 C96 H96 107.7 C98 C96 H96 107.7 C96 C97 H97A 109.5 C96 C97 H97B 109.5 H97A C97 H97B 109.5 C96 C97 H97C 109.5 H97A C97 H97C 109.5 H97B C97 H97C 109.5 C96 C98 H98A 109.5 C96 C98 H98B 109.5 H98A C98 H98B 109.5 C96 C98 H98C 109.5 H98A C98 H98C 109.5 H98B C98 H98C 109.5 C93 C99 C101 111.4(3) C93 C99 C100 110.6(3) C101 C99 C100 111.4(3) C93 C99 H99 107.7 C101 C99 H99 107.7 C100 C99 H99 107.7 C99 C100 H10A 109.5 C99 C100 H10B 109.5 H10A C100 H10B 109.5 C99 C100 H10C 109.5 H10A C100 H10C 109.5 H10B C100 H10C 109.5 C99 C101 H10D 109.5 C99 C101 H10E 109.5 H10D C101 H10E 109.5 C99 C101 H10F 109.5 H10D C101 H10F 109.5 H10E C101 H10F 109.5 C95 C102 C104 111.1(2) C95 C102 C103 112.8(2) C104 C102 C103 109.6(3) C95 C102 H102 107.7 C104 C102 H102 107.7 C103 C102 H102 107.7 C102 C103 H10G 109.5 C102 C103 H10H 109.5 H10G C103 H10H 109.5 C102 C103 H10I 109.5 H10G C103 H10I 109.5 H10H C103 H10I 109.5 C102 C104 H10J 109.5 C102 C104 H10K 109.5 H10J C104 H10K 109.5 C102 C104 H10L 109.5 H10J C104 H10L 109.5 H10K C104 H10L 109.5 C110 C105 C106 117.4(2) C110 C105 Si8 116.3(2) C106 C105 Si8 125.7(2) C107 C106 C105 119.8(3) C107 C106 C111 114.6(2) C105 C106 C111 125.6(2) C108 C107 C106 122.8(3) C108 C107 H107 118.6 C106 C107 H107 118.6 C107 C108 C109 117.7(3) C107 C108 C114 120.7(3) C109 C108 C114 121.6(3) C110 C109 C108 121.9(3) C110 C109 H109 119.0 C108 C109 H109 119.0 C109 C110 C105 120.1(3) C109 C110 C117 116.9(3) C105 C110 C117 123.0(2) C106 C111 C113 110.9(3) C106 C111 C112 111.6(3) C113 C111 C112 109.5(3) C106 C111 H111 108.3 C113 C111 H111 108.3 C112 C111 H111 108.3 C111 C112 H11A 109.5 C111 C112 H11B 109.5 H11A C112 H11B 109.5 C111 C112 H11C 109.5 H11A C112 H11C 109.5 H11B C112 H11C 109.5 C111 C113 H11D 109.5 C111 C113 H11E 109.5 H11D C113 H11E 109.5 C111 C113 H11F 109.5 H11D C113 H11F 109.5 H11E C113 H11F 109.5 C116 C114 C115 112.1(3) C116 C114 C108 110.9(3) C115 C114 C108 112.8(3) C116 C114 H114 106.9 C115 C114 H114 106.9 C108 C114 H114 106.9 C114 C115 H11G 109.5 C114 C115 H11H 109.5 H11G C115 H11H 109.5 C114 C115 H11I 109.5 H11G C115 H11I 109.5 H11H C115 H11I 109.5 C114 C116 H11J 109.5 C114 C116 H11K 109.5 H11J C116 H11K 109.5 C114 C116 H11L 109.5 H11J C116 H11L 109.5 H11K C116 H11L 109.5 C110 C117 C119 110.5(3) C110 C117 C118 112.5(3) C119 C117 C118 111.1(3) C110 C117 H117 107.5 C119 C117 H117 107.5 C118 C117 H117 107.5 C117 C118 H11M 109.5 C117 C118 H11N 109.5 H11M C118 H11N 109.5 C117 C118 H11O 109.5 H11M C118 H11O 109.5 H11N C118 H11O 109.5 C117 C119 H11P 109.5 C117 C119 H11Q 109.5 H11P C119 H11Q 109.5 C117 C119 H11R 109.5 H11P C119 H11R 109.5 H11Q C119 H11R 109.5 C121 C120 C125 117.7(2) C121 C120 Si8 116.76(19) C125 C120 Si8 125.20(19) C122 C121 C120 120.4(3) C122 C121 C126 116.8(2) C120 C121 C126 122.8(2) C123 C122 C121 122.1(3) C123 C122 H122 118.9 C121 C122 H122 118.9 C122 C123 C124 117.4(3) C122 C123 C129 121.3(3) C124 C123 C129 121.3(3) C123 C124 C125 123.3(3) C123 C124 H124 118.3 C125 C124 H124 118.3 C124 C125 C120 119.0(2) C124 C125 C132 115.6(2) C120 C125 C132 125.3(2) C127 C126 C121 110.7(3) C127 C126 C128 111.1(3) C121 C126 C128 112.3(3) C127 C126 H126 107.5 C121 C126 H126 107.5 C128 C126 H126 107.5 C126 C127 H12A 109.5 C126 C127 H12B 109.5 H12A C127 H12B 109.5 C126 C127 H12C 109.5 H12A C127 H12C 109.5 H12B C127 H12C 109.5 C126 C128 H12D 109.5 C126 C128 H12E 109.5 H12D C128 H12E 109.5 C126 C128 H12F 109.5 H12D C128 H12F 109.5 H12E C128 H12F 109.5 C1A1 C129 C1A0 120.7(6) C1A1 C129 C123 113.5(4) C1B0 C129 C123 117.4(4) C1A0 C129 C123 109.0(4) C1B0 C129 C1B1 110.9(5) C123 C129 C1B1 114.1(4) C1A1 C129 H2A7 103.9 C1A0 C129 H2A7 103.9 C123 C129 H2A7 103.9 C1B0 C129 H2B7 104.2 C123 C129 H2B7 104.2 C1B1 C129 H2B7 104.2 C129 C1A0 H1A1 109.5 C129 C1A0 H1A2 109.5 H1A1 C1A0 H1A2 109.5 C129 C1A0 H1A3 109.5 H1A1 C1A0 H1A3 109.5 H1A2 C1A0 H1A3 109.5 C129 C1A1 H1A4 109.5 C129 C1A1 H1A5 109.5 H1A4 C1A1 H1A5 109.5 C129 C1A1 H1A6 109.5 H1A4 C1A1 H1A6 109.5 H1A5 C1A1 H1A6 109.5 C129 C1B0 H1B1 109.5 C129 C1B0 H1B2 109.5 H1B1 C1B0 H1B2 109.5 C129 C1B0 H1B3 109.5 H1B1 C1B0 H1B3 109.5 H1B2 C1B0 H1B3 109.5 C129 C1B1 H1B4 109.5 C129 C1B1 H1B5 109.5 H1B4 C1B1 H1B5 109.5 C129 C1B1 H1B6 109.5 H1B4 C1B1 H1B6 109.5 H1B5 C1B1 H1B6 109.5 C125 C132 C134 112.9(2) C125 C132 C133 110.4(2) C134 C132 C133 108.9(2) C125 C132 H132 108.1 C134 C132 H132 108.1 C133 C132 H132 108.1 C132 C133 H13A 109.5 C132 C133 H13B 109.5 H13A C133 H13B 109.5 C132 C133 H13C 109.5 H13A C133 H13C 109.5 H13B C133 H13C 109.5 C132 C134 H13D 109.5 C132 C134 H13E 109.5 H13D C134 H13E 109.5 C132 C134 H13F 109.5 H13D C134 H13F 109.5 H13E C134 H13F 109.5 C140 C135 C136 117.4(2) C140 C135 Si11 117.7(2) C136 C135 Si11 124.8(2) C137 C136 C135 119.2(3) C137 C136 C141 116.8(3) C135 C136 C141 124.0(2) C138 C137 C136 122.9(3) C138 C137 H137 118.5 C136 C137 H137 118.5 C139 C138 C137 117.5(3) C139 C138 C1B4 112.9(4) C137 C138 C1B4 129.6(4) C139 C138 C1A4 136.3(5) C137 C138 C1A4 106.0(5) C138 C139 C140 122.6(3) C138 C139 H139 118.7 C140 C139 H139 118.7 C139 C140 C135 120.4(3) C139 C140 C147 115.8(3) C135 C140 C147 123.8(3) C136 C141 C142 111.0(2) C136 C141 C143 113.4(3) C142 C141 C143 109.8(3) C136 C141 H141 107.5 C142 C141 H141 107.5 C143 C141 H141 107.5 C141 C142 H14A 109.5 C141 C142 H14B 109.5 H14A C142 H14B 109.5 C141 C142 H14C 109.5 H14A C142 H14C 109.5 H14B C142 H14C 109.5 C141 C143 H14D 109.5 C141 C143 H14E 109.5 H14D C143 H14E 109.5 C141 C143 H14F 109.5 H14D C143 H14F 109.5 H14E C143 H14F 109.5 C146 C1A4 C1A5 111.3(7) C146 C1A4 C138 109.8(6) C1A5 C1A4 C138 104.0(7) C146 C1A4 H1A7 110.5 C1A5 C1A4 H1A7 110.5 C138 C1A4 H1A7 110.5 C1A4 C1A5 H1A8 109.5 C1A4 C1A5 H1A9 109.5 H1A8 C1A5 H1A9 109.5 C1A4 C1A5 H1AX 109.5 H1A8 C1A5 H1AX 109.5 H1A9 C1A5 H1AX 109.5 C146 C1B4 C1B5 119.8(5) C146 C1B4 C138 108.2(5) C1B5 C1B4 C138 109.8(5) C146 C1B4 H1B7 106.1 C1B5 C1B4 H1B7 106.1 C138 C1B4 H1B7 106.1 C1B4 C1B5 H1B8 109.5 C1B4 C1B5 H1B9 109.5 H1B8 C1B5 H1B9 109.5 C1B4 C1B5 H1BX 109.5 H1B8 C1B5 H1BX 109.5 H1B9 C1B5 H1BX 109.5 C1A4 C146 H14G 109.5 C1A4 C146 H14H 109.5 H14G C146 H14H 109.5 C1A4 C146 H14I 109.5 H14G C146 H14I 109.5 H14H C146 H14I 109.5 C1B4 C146 H14J 109.5 C1B4 C146 H14K 109.5 H14J C146 H14K 109.5 C1B4 C146 H14L 109.5 H14J C146 H14L 109.5 H14K C146 H14L 109.5 C140 C147 C148 112.4(3) C140 C147 C149 110.8(3) C148 C147 C149 109.6(3) C140 C147 H147 108.0 C148 C147 H147 108.0 C149 C147 H147 108.0 C147 C148 H14M 109.5 C147 C148 H14N 109.5 H14M C148 H14N 109.5 C147 C148 H14O 109.5 H14M C148 H14O 109.5 H14N C148 H14O 109.5 C147 C149 H14P 109.5 C147 C149 H14Q 109.5 H14P C149 H14Q 109.5 C147 C149 H14R 109.5 H14P C149 H14R 109.5 H14Q C149 H14R 109.5 C155 C150 C151 118.0(2) C155 C150 Si11 125.01(18) C151 C150 Si11 117.03(19) C152 C151 C150 119.9(3) C152 C151 C156 116.8(2) C150 C151 C156 123.3(2) C153 C152 C151 122.5(3) C153 C152 H152 118.8 C151 C152 H152 118.8 C154 C153 C152 117.4(2) C154 C153 C159 120.8(3) C152 C153 C159 121.8(3) C153 C154 C155 122.7(3) C153 C154 H154 118.6 C155 C154 H154 118.6 C154 C155 C150 119.5(2) C154 C155 C162 117.0(2) C150 C155 C162 123.5(2) C158 C156 C151 110.3(3) C158 C156 C157 111.6(3) C151 C156 C157 113.1(2) C158 C156 H156 107.2 C151 C156 H156 107.2 C157 C156 H156 107.2 C156 C157 H15D 109.5 C156 C157 H15E 109.5 H15D C157 H15E 109.5 C156 C157 H15F 109.5 H15D C157 H15F 109.5 H15E C157 H15F 109.5 C156 C158 H15G 109.5 C156 C158 H15H 109.5 H15G C158 H15H 109.5 C156 C158 H15I 109.5 H15G C158 H15I 109.5 H15H C158 H15I 109.5 C1B7 C159 C153 116.4(7) C1A6 C159 C153 112.2(4) C1B7 C159 C1B6 112.9(8) C153 C159 C1B6 108.7(6) C1A6 C159 C1A7 107.7(5) C153 C159 C1A7 109.3(4) C1A6 C159 H2A9 109.2 C153 C159 H2A9 109.2 C1A7 C159 H2A9 109.2 C1B7 C159 H2B9 106.0 C153 C159 H2B9 106.0 C1B6 C159 H2B9 106.0 C159 C1A7 H16D 109.5 C159 C1A7 H16E 109.5 H16D C1A7 H16E 109.5 C159 C1A7 H16F 109.5 H16D C1A7 H16F 109.5 H16E C1A7 H16F 109.5 C159 C1A6 H1AY 109.5 C159 C1A6 H1AZ 109.5 H1AY C1A6 H1AZ 109.5 C159 C1A6 H1AA 109.5 H1AY C1A6 H1AA 109.5 H1AZ C1A6 H1AA 109.5 C159 C1B7 H16M 109.5 C159 C1B7 H16N 109.5 H16M C1B7 H16N 109.5 C159 C1B7 H16O 109.5 H16M C1B7 H16O 109.5 H16N C1B7 H16O 109.5 C159 C1B6 H1BY 109.5 C159 C1B6 H1BZ 109.5 H1BY C1B6 H1BZ 109.5 C159 C1B6 H1BA 109.5 H1BY C1B6 H1BA 109.5 H1BZ C1B6 H1BA 109.5 C155 C162 C163 111.1(2) C155 C162 C164 112.9(2) C163 C162 C164 110.5(2) C155 C162 H162 107.4 C163 C162 H162 107.4 C164 C162 H162 107.4 C162 C163 H16G 109.5 C162 C163 H16H 109.5 H16G C163 H16H 109.5 C162 C163 H16I 109.5 H16G C163 H16I 109.5 H16H C163 H16I 109.5 C162 C164 H16J 109.5 C162 C164 H16K 109.5 H16J C164 H16K 109.5 C162 C164 H16L 109.5 H16J C164 H16L 109.5 H16K C164 H16L 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si1 Si4 2.3251(9) Si1 Si6 2.3559(9) Si1 Si2 2.3870(9) Si1 Si3 2.6598(9) Si2 C38 1.917(2) Si2 C23 1.917(2) Si2 Si3 2.3687(9) Si3 Si4 2.3522(9) Si3 Si6 2.3677(9) Si4 C1 1.949(3) Si4 Si5 2.3481(9) Si5 C53 1.910(2) Si5 C68 1.917(2) Si5 Si6 2.3808(9) Si6 C8 1.896(2) O1 C1 1.223(3) C1 C2 1.494(4) C2 C7 1.394(5) C2 C3 1.406(5) C3 C4 1.374(6) C3 H3 0.9500 C4 C5 1.396(7) C4 H4 0.9500 C5 C6 1.373(7) C5 H5 0.9500 C6 C7 1.364(5) C6 H6 0.9500 C7 H7 0.9500 C8 C13 1.412(3) C8 C9 1.421(3) C9 C10 1.394(3) C9 C14 1.526(3) C10 C11 1.387(4) C10 H10 0.9500 C11 C12 1.386(4) C11 C17 1.518(4) C12 C13 1.394(3) C12 H12 0.9500 C13 C20 1.522(3) C14 C16 1.533(4) C14 C15 1.534(4) C14 H14 1.0000 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C17 C19 1.521(5) C17 C18 1.522(4) C17 H17 1.0000 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C19 H19A 0.9800 C19 H19B 0.9800 C19 H19C 0.9800 C20 C21 1.530(4) C20 C22 1.530(4) C20 H20 1.0000 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 C24 1.417(3) C23 C28 1.420(3) C24 C25 1.395(4) C24 C29 1.521(4) C25 C26 1.384(4) C25 H25 0.9500 C26 C27 1.381(4) C26 C32 1.519(4) C27 C28 1.399(3) C27 H27 0.9500 C28 C35 1.523(4) C29 C31A 1.526(7) C29 C30 1.532(4) C29 C31B 1.544(7) C29 H29A 1.0000 C29 H29B 1.0000 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 C31A H31A 0.9800 C31A H31B 0.9800 C31A H31C 0.9800 C31B H31D 0.9800 C31B H31E 0.9800 C31B H31F 0.9800 C32 C34 1.516(5) C32 C33 1.520(5) C32 H32 1.0000 C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C37 1.530(4) C35 C36 1.537(4) C35 H35 1.0000 C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C38 C43 1.417(3) C38 C39 1.422(3) C39 C40 1.400(4) C39 C44 1.521(4) C40 C41 1.380(4) C40 H40 0.9500 C41 C42 1.385(4) C41 C47 1.525(4) C42 C43 1.387(4) C42 H42 0.9500 C43 C50 1.529(3) C44 C45 1.529(4) C44 C46 1.530(4) C44 H44 1.0000 C45 H45A 0.9800 C45 H45B 0.9800 C45 H45C 0.9800 C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C47 C49 1.507(6) C47 C48 1.512(6) C47 H47 1.0000 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 C49 H49A 0.9800 C49 H49B 0.9800 C49 H49C 0.9800 C50 C51 1.514(4) C50 C52 1.523(4) C50 H50 1.0000 C51 H51A 0.9800 C51 H51B 0.9800 C51 H51C 0.9800 C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C53 C54 1.412(3) C53 C58 1.420(3) C54 C55 1.400(3) C54 C59 1.529(4) C55 C56 1.380(4) C55 H55 0.9500 C56 C57 1.379(4) C56 C62 1.522(4) C57 C58 1.399(3) C57 H57 0.9500 C58 C65 1.517(3) C59 C60 1.531(4) C59 C61 1.537(4) C59 H59 1.0000 C60 H60A 0.9800 C60 H60B 0.9800 C60 H60C 0.9800 C61 H61A 0.9800 C61 H61B 0.9800 C61 H61C 0.9800 C62 C64B 1.507(5) C62 C64A 1.514(8) C62 C63 1.516(4) C62 H62A 1.0000 C62 H62B 1.0000 C63 H63A 0.9800 C63 H63B 0.9800 C63 H63C 0.9800 C64A H64A 0.9800 C64A H64B 0.9800 C64A H64C 0.9800 C64B H64D 0.9800 C64B H64E 0.9800 C64B H64F 0.9800 C65 C66 1.531(4) C65 C67 1.533(4) C65 H65 1.0000 C66 H66A 0.9800 C66 H66B 0.9800 C66 H66C 0.9800 C67 H67A 0.9800 C67 H67B 0.9800 C67 H67C 0.9800 C68 C73 1.412(3) C68 C69 1.425(3) C69 C70 1.394(4) C69 C74 1.525(4) C70 C71 1.383(4) C70 H70 0.9500 C71 C72 1.379(4) C71 C77 1.522(4) C72 C73 1.399(3) C72 H72 0.9500 C73 C80 1.523(3) C74 C76 1.530(4) C74 C75 1.536(4) C74 H74 1.0000 C75 H75A 0.9800 C75 H75B 0.9800 C75 H75C 0.9800 C76 H76A 0.9800 C76 H76B 0.9800 C76 H76C 0.9800 C77 C79 1.520(4) C77 C78 1.523(4) C77 H77 1.0000 C78 H78A 0.9800 C78 H78B 0.9800 C78 H78C 0.9800 C79 H79A 0.9800 C79 H79B 0.9800 C79 H79C 0.9800 C80 C82 1.528(4) C80 C81 1.538(4) C80 H80 1.0000 C81 H81A 0.9800 C81 H81B 0.9800 C81 H81C 0.9800 C82 H82A 0.9800 C82 H82B 0.9800 C82 H82C 0.9800 Si7 Si10 2.3522(10) Si7 Si8 2.3629(10) Si7 Si12 2.3632(9) Si7 Si9 2.6559(9) Si8 C105 1.916(3) Si8 C120 1.917(3) Si8 Si9 2.3821(10) Si9 Si10 2.3245(10) Si9 Si12 2.3479(10) Si10 C83 1.945(3) Si10 Si11 2.3532(9) Si11 C150 1.916(3) Si11 C135 1.918(3) Si11 Si12 2.3785(10) Si12 C90 1.892(3) O2 C83 1.221(3) C83 C84 1.495(4) C84 C85 1.386(4) C84 C89 1.401(4) C85 C86 1.384(4) C85 H85 0.9500 C86 C87 1.379(5) C86 H86 0.9500 C87 C88 1.380(6) C87 H87 0.9500 C88 C89 1.394(5) C88 H88 0.9500 C89 H89 0.9500 C90 C95 1.409(4) C90 C91 1.422(3) C91 C92 1.396(4) C91 C96 1.525(4) C92 C93 1.387(4) C92 H92 0.9500 C93 C94 1.380(4) C93 C99 1.517(4) C94 C95 1.398(4) C94 H94 0.9500 C95 C102 1.520(4) C96 C97 1.527(4) C96 C98 1.530(4) C96 H96 1.0000 C97 H97A 0.9800 C97 H97B 0.9800 C97 H97C 0.9800 C98 H98A 0.9800 C98 H98B 0.9800 C98 H98C 0.9800 C99 C101 1.520(5) C99 C100 1.523(5) C99 H99 1.0000 C100 H10A 0.9800 C100 H10B 0.9800 C100 H10C 0.9800 C101 H10D 0.9800 C101 H10E 0.9800 C101 H10F 0.9800 C102 C104 1.525(4) C102 C103 1.539(4) C102 H102 1.0000 C103 H10G 0.9800 C103 H10H 0.9800 C103 H10I 0.9800 C104 H10J 0.9800 C104 H10K 0.9800 C104 H10L 0.9800 C105 C110 1.416(4) C105 C106 1.423(4) C106 C107 1.400(4) C106 C111 1.520(4) C107 C108 1.362(4) C107 H107 0.9500 C108 C109 1.400(4) C108 C114 1.527(4) C109 C110 1.397(4) C109 H109 0.9500 C110 C117 1.522(4) C111 C113 1.527(4) C111 C112 1.534(4) C111 H111 1.0000 C112 H11A 0.9800 C112 H11B 0.9800 C112 H11C 0.9800 C113 H11D 0.9800 C113 H11E 0.9800 C113 H11F 0.9800 C114 C116 1.471(5) C114 C115 1.494(5) C114 H114 1.0000 C115 H11G 0.9800 C115 H11H 0.9800 C115 H11I 0.9800 C116 H11J 0.9800 C116 H11K 0.9800 C116 H11L 0.9800 C117 C119 1.529(4) C117 C118 1.531(5) C117 H117 1.0000 C118 H11M 0.9800 C118 H11N 0.9800 C118 H11O 0.9800 C119 H11P 0.9800 C119 H11Q 0.9800 C119 H11R 0.9800 C120 C121 1.416(4) C120 C125 1.419(4) C121 C122 1.394(4) C121 C126 1.522(4) C122 C123 1.376(4) C122 H122 0.9500 C123 C124 1.382(4) C123 C129 1.522(4) C124 C125 1.394(4) C124 H124 0.9500 C125 C132 1.525(4) C126 C127 1.520(5) C126 C128 1.532(5) C126 H126 1.0000 C127 H12A 0.9800 C127 H12B 0.9800 C127 H12C 0.9800 C128 H12D 0.9800 C128 H12E 0.9800 C128 H12F 0.9800 C129 C1A1 1.426(6) C129 C1B0 1.433(6) C129 C1A0 1.500(7) C129 C1B1 1.539(6) C129 H2A7 1.0000 C129 H2B7 1.0000 C1A0 H1A1 0.9800 C1A0 H1A2 0.9800 C1A0 H1A3 0.9800 C1A1 H1A4 0.9800 C1A1 H1A5 0.9800 C1A1 H1A6 0.9800 C1B0 H1B1 0.9800 C1B0 H1B2 0.9800 C1B0 H1B3 0.9800 C1B1 H1B4 0.9800 C1B1 H1B5 0.9800 C1B1 H1B6 0.9800 C132 C134 1.529(4) C132 C133 1.536(4) C132 H132 1.0000 C133 H13A 0.9800 C133 H13B 0.9800 C133 H13C 0.9800 C134 H13D 0.9800 C134 H13E 0.9800 C134 H13F 0.9800 C135 C140 1.416(4) C135 C136 1.417(4) C136 C137 1.407(4) C136 C141 1.513(4) C137 C138 1.375(5) C137 H137 0.9500 C138 C139 1.370(5) C138 C1B4 1.550(7) C138 C1A4 1.565(11) C139 C140 1.393(4) C139 H139 0.9500 C140 C147 1.519(4) C141 C142 1.530(4) C141 C143 1.536(4) C141 H141 1.0000 C142 H14A 0.9800 C142 H14B 0.9800 C142 H14C 0.9800 C143 H14D 0.9800 C143 H14E 0.9800 C143 H14F 0.9800 C1A4 C146 1.447(7) C1A4 C1A5 1.488(7) C1A4 H1A7 1.0000 C1A5 H1A8 0.9800 C1A5 H1A9 0.9800 C1A5 H1AX 0.9800 C1B4 C146 1.493(6) C1B4 C1B5 1.497(6) C1B4 H1B7 1.0000 C1B5 H1B8 0.9800 C1B5 H1B9 0.9800 C1B5 H1BX 0.9800 C146 H14G 0.9800 C146 H14H 0.9800 C146 H14I 0.9800 C146 H14J 0.9800 C146 H14K 0.9800 C146 H14L 0.9800 C147 C148 1.538(5) C147 C149 1.539(4) C147 H147 1.0000 C148 H14M 0.9800 C148 H14N 0.9800 C148 H14O 0.9800 C149 H14P 0.9800 C149 H14Q 0.9800 C149 H14R 0.9800 C150 C155 1.411(4) C150 C151 1.420(3) C151 C152 1.389(4) C151 C156 1.526(4) C152 C153 1.385(4) C152 H152 0.9500 C153 C154 1.380(4) C153 C159 1.525(4) C154 C155 1.400(3) C154 H154 0.9500 C155 C162 1.520(4) C156 C158 1.526(5) C156 C157 1.533(5) C156 H156 1.0000 C157 H15D 0.9800 C157 H15E 0.9800 C157 H15F 0.9800 C158 H15G 0.9800 C158 H15H 0.9800 C158 H15I 0.9800 C159 C1B7 1.505(8) C159 C1A6 1.513(6) C159 C1B6 1.531(7) C159 C1A7 1.537(6) C159 H2A9 1.0000 C159 H2B9 1.0000 C1A7 H16D 0.9800 C1A7 H16E 0.9800 C1A7 H16F 0.9800 C1A6 H1AY 0.9800 C1A6 H1AZ 0.9800 C1A6 H1AA 0.9800 C1B7 H16M 0.9800 C1B7 H16N 0.9800 C1B7 H16O 0.9800 C1B6 H1BY 0.9800 C1B6 H1BZ 0.9800 C1B6 H1BA 0.9800 C162 C163 1.528(4) C162 C164 1.536(4) C162 H162 1.0000 C163 H16G 0.9800 C163 H16H 0.9800 C163 H16I 0.9800 C164 H16J 0.9800 C164 H16K 0.9800 C164 H16L 0.9800