#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:08 +0300 (Sat, 18 May 2019) $ #$Revision: 215291 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700013.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_7700013 loop_ _publ_author_name 'Sugahara, Tomohiro' 'Sasamori, Takahiro' 'Tokitoh, Norihiro' _publ_section_title ; The formation of a 1,4-disilabenzene and its isomerization into a disilabenzvalene derivative ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT01322A _journal_year 2019 _chemical_formula_moiety 'C60 H118 Si10' _chemical_formula_sum 'C63 H125 Si10' _chemical_formula_weight 1163.52 _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_block_doi 10.5517/ccdc.csd.cc21yfgx _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-03-23 deposited with the CCDC. 2019-05-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.3697(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.4494(3) _cell_length_b 23.4849(6) _cell_length_c 18.8183(6) _cell_measurement_reflns_used 104560 _cell_measurement_temperature 103(2) _cell_measurement_theta_max 26.00 _cell_measurement_theta_min 1.210 _cell_volume 7435.9(3) _computing_cell_refinement HKL2000 _computing_data_collection CrystalClear _computing_data_reduction HKL2000 _computing_molecular_graphics 'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)' _computing_publication_material 'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 103(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Rigaku VariMax Saturn' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_unetI/netI 0.0271 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 104560 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.000 _diffrn_reflns_theta_min 1.210 _diffrn_source 'rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 0.210 _exptl_absorpt_correction_T_max 0.977 _exptl_absorpt_correction_T_min 0.975 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; MULABS - Empirical Correction for Absorption Anisotropy. Blessing, R. H., Acta Cryst., A51, 33-38 (1995). ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.039 _exptl_crystal_description prism _exptl_crystal_F_000 2572 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.764 _refine_diff_density_min -0.576 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 906 _refine_ls_number_reflns 14469 _refine_ls_number_restraints 148 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.1037 _refine_ls_R_factor_gt 0.0801 _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^)+(0.0785P)^2^+12.2447P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1896 _refine_ls_wR_factor_ref 0.2155 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11042 _reflns_number_total 14469 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01322a2.cif _cod_data_source_block compound3 _cod_database_code 7700013 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.975 _shelx_estimated_absorpt_t_max 0.977 _shelx_res_file ; dsbv.res created by SHELXL-2014/7 TITL DSBV_a.res REM Yadorkari-X generated CELL 0.71075 17.4494 23.4849 18.8183 90.0000 105.3697 90.0000 ZERR 4.0 0.0003 0.0006 0.0006 0.0000 0.0011 0.0000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z REM SPGR P21/c monoclinic SFAC C H Si UNIT 252 500 40 SIZE 0.12 0.12 0.11 TEMP -170.0 L.S. 50 FMAP 2 PLAN -50 ACTA CONF LIST 4 OMIT -10.000000 52.000000 OMIT 0 4 0 EQIV $2 2-X, 2-Y, 2-Z DFIX 2.53 0.01 C64 C66 C65 C63 C64 C62 C63 C61 DFIX 1.53 0.01 C66 C65 C65 C64 C64 C63 C63 C62 C62 C61 SIMU 0.01 0.01 2.5 C61 C62 C63 C64 C65 C66 SIMU 0.02 0.02 3.0 C55 C56 C57 C82 C81 C83 SIMU 0.02 0.02 3.0 C44 C45 C46 C75 C76 C77 DFIX -2.0 0.02 H67 H141_$2 WGHT 0.078500 12.244699 FVAR 1.13714 0.54180 0.61789 0.69833 0.61326 0.59866 SI1 3 0.758225 0.662070 0.690724 11.00000 0.05070 0.07900 = 0.03898 0.01859 0.01841 0.01924 C1 1 0.718841 0.655221 0.587841 11.00000 0.07345 0.07592 = 0.04351 0.01489 0.01956 0.02701 C2 1 0.647443 0.681924 0.565394 11.00000 0.08549 0.07152 = 0.03665 0.00868 0.01142 0.03215 SI2 3 0.618281 0.711945 0.647665 11.00000 0.05337 0.04899 = 0.03451 0.00903 0.00834 0.01040 C3 1 0.711700 0.726272 0.719565 11.00000 0.04779 0.06847 = 0.03978 0.01063 0.01619 0.00589 C4 1 0.668966 0.666525 0.727279 11.00000 0.04655 0.06521 = 0.04282 0.01765 0.01542 0.01359 C5 1 0.756396 0.624687 0.533745 11.00000 0.10750 0.10295 = 0.06077 0.01645 0.03884 0.04487 PART 1 AFIX 23 H1 2 0.716168 0.597605 0.505647 31.00000 -1.20000 H2 2 0.764263 0.653687 0.498151 31.00000 -1.20000 PART 2 AFIX 23 H3 2 0.754522 0.650320 0.491554 -31.00000 -1.20000 H4 2 0.813011 0.617204 0.558527 -31.00000 -1.20000 PART 1 AFIX 0 C6 1 0.829091 0.593989 0.557488 31.00000 0.06380 0.18153 = 0.04904 0.00068 0.01773 0.03863 AFIX 33 H5 2 0.842940 0.577656 0.514597 31.00000 -1.50000 H6 2 0.871413 0.619853 0.583326 31.00000 -1.50000 H7 2 0.822945 0.563334 0.590880 31.00000 -1.50000 PART 0 AFIX 0 C7 1 0.601741 0.684660 0.484240 11.00000 0.16226 0.13660 = 0.04556 -0.00044 -0.00964 0.09406 PART 1 AFIX 23 H8 2 0.639762 0.697486 0.456763 21.00000 -1.20000 H9 2 0.586686 0.645115 0.468258 21.00000 -1.20000 PART 2 AFIX 23 H10 2 0.638741 0.689326 0.452844 -21.00000 -1.20000 H11 2 0.564052 0.717032 0.475202 -21.00000 -1.20000 PART 1 AFIX 0 C8 1 0.532192 0.718546 0.459530 21.00000 0.08537 0.09775 = 0.03447 -0.00172 0.00665 0.05436 AFIX 33 H12 2 0.511572 0.714691 0.405996 21.00000 -1.50000 H13 2 0.491808 0.705767 0.483575 21.00000 -1.50000 H14 2 0.545278 0.758527 0.471994 21.00000 -1.50000 PART 0 AFIX 0 C9 1 0.740306 0.770610 0.779053 11.00000 0.05276 0.09927 = 0.04853 0.00185 0.00803 -0.00164 PART 1 AFIX 23 H15 2 0.769584 0.799855 0.758856 51.00000 -1.20000 H16 2 0.692590 0.789460 0.787181 51.00000 -1.20000 PART 2 AFIX 23 H17 2 0.793074 0.759495 0.810712 -51.00000 -1.20000 H18 2 0.745911 0.807778 0.756121 -51.00000 -1.20000 PART 1 AFIX 0 C10 1 0.791853 0.753856 0.853132 51.00000 0.05490 0.05190 = 0.04437 0.00573 0.00165 -0.00137 AFIX 33 H19 2 0.804660 0.787677 0.884552 51.00000 -1.50000 H20 2 0.763571 0.726232 0.875915 51.00000 -1.50000 H21 2 0.841062 0.736694 0.847407 51.00000 -1.50000 PART 0 AFIX 0 C11 1 0.646412 0.644535 0.794515 11.00000 0.05681 0.08521 = 0.05718 0.03508 0.02828 0.02883 PART 1 AFIX 23 H22 2 0.613314 0.673482 0.810606 41.00000 -1.20000 H23 2 0.695355 0.639281 0.834999 41.00000 -1.20000 PART 2 AFIX 23 H24 2 0.694958 0.634181 0.833217 -41.00000 -1.20000 H25 2 0.613136 0.609990 0.781454 -41.00000 -1.20000 PART 1 AFIX 0 C12 1 0.599072 0.586072 0.780656 41.00000 0.04519 0.12218 = 0.12314 0.08626 0.01919 0.00471 AFIX 33 H26 2 0.586242 0.574132 0.826066 41.00000 -1.50000 H27 2 0.549824 0.591116 0.741468 41.00000 -1.50000 H28 2 0.631932 0.556887 0.765880 41.00000 -1.50000 PART 0 AFIX 0 C13 1 0.860494 0.633740 0.734699 11.00000 0.04800 0.06812 = 0.03618 0.01074 0.01767 0.01317 C14 1 0.870947 0.576442 0.758127 11.00000 0.04280 0.06342 = 0.03455 0.00136 0.01262 0.00502 C15 1 0.945186 0.550651 0.769754 11.00000 0.04322 0.05196 = 0.04490 -0.00435 0.01532 0.00199 AFIX 43 H29 2 0.950572 0.511711 0.783875 11.00000 -1.20000 AFIX 0 C16 1 1.011676 0.579774 0.761462 11.00000 0.04481 0.05209 = 0.05207 -0.00583 0.01930 0.00306 C17 1 1.002319 0.637301 0.743909 11.00000 0.04924 0.05824 = 0.05853 0.00135 0.02518 0.00029 AFIX 43 H30 2 1.047473 0.658419 0.740039 11.00000 -1.20000 AFIX 0 C18 1 0.929022 0.665584 0.731641 11.00000 0.05852 0.06262 = 0.04433 0.01223 0.02346 0.01234 C19 1 0.805647 0.541764 0.777315 11.00000 0.03661 0.06644 = 0.04010 0.00590 0.01023 0.00755 AFIX 13 H31 2 0.759818 0.568712 0.769770 11.00000 -1.20000 AFIX 0 SI3 3 0.834319 0.526430 0.880313 11.00000 0.04555 0.07609 = 0.04061 0.01231 0.01233 0.00511 C20 1 0.743308 0.511124 0.910745 11.00000 0.07148 0.08816 = 0.07466 0.02598 0.04066 0.02102 AFIX 33 H32 2 0.716205 0.477802 0.884198 11.00000 -1.50000 H33 2 0.758123 0.503415 0.963823 11.00000 -1.50000 H34 2 0.707656 0.544093 0.900246 11.00000 -1.50000 AFIX 0 C21 1 0.902415 0.463547 0.907705 11.00000 0.05639 0.13532 = 0.08203 0.05896 0.02474 0.02928 AFIX 33 H35 2 0.877204 0.429621 0.881228 11.00000 -1.50000 H36 2 0.952578 0.471028 0.895268 11.00000 -1.50000 H37 2 0.912963 0.457210 0.960899 11.00000 -1.50000 AFIX 0 C22 1 0.883999 0.589467 0.931398 11.00000 0.11568 0.11562 = 0.04004 0.00251 0.00643 -0.03047 AFIX 33 H38 2 0.932157 0.598152 0.916020 11.00000 -1.50000 H39 2 0.847840 0.622152 0.920823 11.00000 -1.50000 H40 2 0.898307 0.581474 0.984400 11.00000 -1.50000 AFIX 0 SI4 3 0.765885 0.480124 0.712794 11.00000 0.05153 0.07774 = 0.05550 -0.00501 0.01056 -0.00384 PART 1 C23 1 0.842707 0.437912 0.683929 61.00000 0.06023 0.05369 = 0.07686 -0.01035 -0.00417 -0.00302 AFIX 33 H41 2 0.816995 0.407188 0.650901 61.00000 -1.50000 H42 2 0.871647 0.462738 0.658138 61.00000 -1.50000 H43 2 0.879949 0.421572 0.727541 61.00000 -1.50000 AFIX 0 C24 1 0.689603 0.505666 0.626263 61.00000 0.06183 0.08060 = 0.05667 -0.00591 -0.00229 0.00569 AFIX 33 H44 2 0.648522 0.528042 0.640314 61.00000 -1.50000 H45 2 0.715994 0.529379 0.596980 61.00000 -1.50000 H46 2 0.665078 0.472707 0.597013 61.00000 -1.50000 AFIX 0 C25 1 0.706323 0.425607 0.753373 61.00000 0.06848 0.10566 = 0.09913 0.01608 0.00476 -0.03557 AFIX 33 H47 2 0.664556 0.445377 0.769730 61.00000 -1.50000 H48 2 0.682101 0.397516 0.715575 61.00000 -1.50000 H49 2 0.742060 0.406238 0.795424 61.00000 -1.50000 PART 0 AFIX 0 C26 1 1.091833 0.549126 0.777657 11.00000 0.04171 0.04736 = 0.08139 -0.01444 0.02375 -0.00384 C27 1 1.083046 0.493368 0.733793 11.00000 0.04647 0.06337 = 0.09727 -0.02904 0.02592 -0.00060 AFIX 33 H50 2 1.041436 0.469971 0.745369 11.00000 -1.50000 H51 2 1.068543 0.501921 0.680935 11.00000 -1.50000 H52 2 1.133545 0.472585 0.747050 11.00000 -1.50000 AFIX 0 C28 1 1.117553 0.535143 0.861144 11.00000 0.04565 0.07160 = 0.08092 -0.00448 0.01013 0.00072 AFIX 33 H53 2 1.076613 0.511780 0.873931 11.00000 -1.50000 H54 2 1.167915 0.514189 0.872723 11.00000 -1.50000 H55 2 1.124388 0.570622 0.889549 11.00000 -1.50000 AFIX 0 C29 1 1.156260 0.585237 0.759628 11.00000 0.05057 0.06248 = 0.10887 -0.01069 0.03827 -0.00137 AFIX 33 H56 2 1.206207 0.563784 0.770923 11.00000 -1.50000 H57 2 1.140675 0.595095 0.707151 11.00000 -1.50000 H58 2 1.163528 0.620164 0.789159 11.00000 -1.50000 AFIX 0 C30 1 0.929930 0.730269 0.722793 11.00000 0.06514 0.06712 = 0.07596 0.02667 0.03508 0.01718 AFIX 13 H59 2 0.874222 0.742955 0.718711 11.00000 -1.20000 AFIX 0 SI5 3 0.993528 0.764992 0.811298 11.00000 0.09846 0.04996 = 0.09893 0.01138 0.03168 0.02229 C31 1 1.000382 0.719116 0.893143 11.00000 0.19340 0.06423 = 0.07669 -0.00587 0.04033 0.02495 AFIX 33 H60 2 0.946801 0.710533 0.897360 11.00000 -1.50000 H61 2 1.027638 0.683554 0.887655 11.00000 -1.50000 H62 2 1.030323 0.739054 0.937600 11.00000 -1.50000 AFIX 0 C32 1 1.098213 0.777476 0.810572 11.00000 0.08921 0.07478 = 0.14379 0.01789 0.01034 0.02336 AFIX 33 H63 2 1.099616 0.801639 0.768478 11.00000 -1.50000 H64 2 1.126525 0.796444 0.856400 11.00000 -1.50000 H65 2 1.123841 0.740945 0.806455 11.00000 -1.50000 AFIX 0 C33 1 0.949919 0.835682 0.826222 11.00000 0.12642 0.05321 = 0.15650 0.00341 0.05070 0.02109 AFIX 33 H66 2 0.894385 0.830500 0.826884 11.00000 -1.50000 H67 2 0.980171 0.851743 0.873389 11.00000 -1.50000 H68 2 0.952447 0.861688 0.786179 11.00000 -1.50000 AFIX 0 SI6 3 0.955413 0.759780 0.638424 11.00000 0.08758 0.11851 = 0.09828 0.04939 0.04774 0.00021 C34 1 1.052552 0.734660 0.627385 11.00000 0.15744 0.15504 = 0.16216 0.06442 0.11968 0.02787 AFIX 33 H69 2 1.094661 0.744101 0.671730 11.00000 -1.50000 H70 2 1.050699 0.693318 0.620053 11.00000 -1.50000 H71 2 1.063542 0.753310 0.584547 11.00000 -1.50000 AFIX 0 C35 1 0.958375 0.840442 0.643907 11.00000 0.08391 0.11040 = 0.14343 0.06976 0.03535 0.01475 AFIX 33 H72 2 0.997802 0.852290 0.688963 11.00000 -1.50000 H73 2 0.972957 0.855861 0.600889 11.00000 -1.50000 H74 2 0.905897 0.854843 0.644702 11.00000 -1.50000 AFIX 0 C36 1 0.881526 0.740505 0.554065 11.00000 0.20705 0.26090 = 0.07958 0.05805 0.03819 -0.09276 AFIX 33 H75 2 0.828882 0.752918 0.557146 11.00000 -1.50000 H76 2 0.894346 0.759098 0.512024 11.00000 -1.50000 H77 2 0.881503 0.699106 0.547531 11.00000 -1.50000 AFIX 0 C37 1 0.523897 0.753752 0.628920 11.00000 0.04973 0.03725 = 0.02644 0.00094 0.00709 -0.00072 C38 1 0.448857 0.725817 0.612058 11.00000 0.05729 0.03473 = 0.03685 0.00107 0.00610 -0.00573 C39 1 0.381543 0.754348 0.571574 11.00000 0.05269 0.04418 = 0.03816 -0.00090 -0.00008 -0.01145 AFIX 43 H78 2 0.332060 0.734872 0.560033 11.00000 -1.20000 AFIX 0 C40 1 0.383436 0.809857 0.547350 11.00000 0.05088 0.04066 = 0.03239 -0.00140 0.00531 0.00229 C41 1 0.454724 0.838601 0.570717 11.00000 0.05349 0.03482 = 0.04274 0.00419 0.01113 -0.00109 AFIX 43 H79 2 0.456286 0.877746 0.558451 11.00000 -1.20000 AFIX 0 C42 1 0.524595 0.812773 0.611536 11.00000 0.04915 0.03552 = 0.03721 0.00164 0.01241 -0.00251 PART 1 C43 1 0.436754 0.662371 0.636613 21.00000 0.07905 0.02043 = 0.04025 0.00422 0.00084 -0.01522 AFIX 13 H80 2 0.490966 0.651115 0.666582 21.00000 -1.20000 AFIX 0 SI7 3 0.412364 0.607315 0.562297 21.00000 0.09015 0.03915 = 0.04779 -0.00958 0.01469 -0.01470 C44 1 0.492336 0.583067 0.530066 21.00000 0.10332 0.07236 = 0.11525 -0.04792 -0.02662 0.02959 AFIX 33 H81 2 0.536465 0.572102 0.572024 21.00000 -1.50000 H82 2 0.475439 0.550044 0.497889 21.00000 -1.50000 H83 2 0.509700 0.613533 0.502311 21.00000 -1.50000 AFIX 0 C45 1 0.366177 0.545189 0.605380 21.00000 0.17887 0.06729 = 0.14066 0.01562 -0.04201 -0.04574 AFIX 33 H84 2 0.321779 0.559621 0.622962 21.00000 -1.50000 H85 2 0.346843 0.515711 0.568073 21.00000 -1.50000 H86 2 0.406633 0.528928 0.646816 21.00000 -1.50000 AFIX 0 C46 1 0.324554 0.629515 0.488251 21.00000 0.09903 0.05944 = 0.08622 -0.00577 -0.02591 -0.02518 AFIX 33 H87 2 0.282514 0.642462 0.510138 21.00000 -1.50000 H88 2 0.339470 0.660660 0.459926 21.00000 -1.50000 H89 2 0.305210 0.597172 0.455503 21.00000 -1.50000 AFIX 0 SI8 3 0.381556 0.669588 0.703727 21.00000 0.05085 0.04830 = 0.05109 0.00951 0.01975 -0.01057 C47 1 0.395049 0.739576 0.752703 21.00000 0.14970 0.07734 = 0.06515 0.01391 0.06271 0.02251 AFIX 33 H90 2 0.363114 0.740310 0.788397 21.00000 -1.50000 H91 2 0.451246 0.744780 0.778566 21.00000 -1.50000 H92 2 0.377863 0.770345 0.716835 21.00000 -1.50000 AFIX 0 C48 1 0.395507 0.604450 0.770732 21.00000 0.16361 0.05332 = 0.05915 0.02348 0.04525 0.02850 AFIX 33 H93 2 0.364226 0.610362 0.806349 21.00000 -1.50000 H94 2 0.377469 0.569701 0.742396 21.00000 -1.50000 H95 2 0.451816 0.600654 0.797017 21.00000 -1.50000 AFIX 0 C49 1 0.271720 0.667847 0.657337 21.00000 0.05534 0.21723 = 0.08782 0.05398 0.02328 -0.03122 AFIX 33 H96 2 0.241973 0.671827 0.694522 21.00000 -1.50000 H97 2 0.258026 0.699265 0.621960 21.00000 -1.50000 H98 2 0.258033 0.631543 0.631400 21.00000 -1.50000 PART 0 AFIX 0 C50 1 0.308571 0.836959 0.497964 11.00000 0.05690 0.04538 = 0.04945 -0.00192 -0.00372 0.00352 C51 1 0.323992 0.897457 0.473681 11.00000 0.06937 0.04962 = 0.05855 0.00422 -0.00185 0.01149 AFIX 33 H99 2 0.274586 0.913215 0.442200 11.00000 -1.50000 H100 2 0.342845 0.921648 0.517256 11.00000 -1.50000 H101 2 0.364371 0.896060 0.446115 11.00000 -1.50000 AFIX 0 C52 1 0.243878 0.840309 0.539023 11.00000 0.05095 0.08674 = 0.10647 0.01928 0.00732 0.00912 AFIX 33 H102 2 0.196045 0.857733 0.507014 11.00000 -1.50000 H103 2 0.231302 0.801874 0.552808 11.00000 -1.50000 H104 2 0.262839 0.863466 0.583550 11.00000 -1.50000 AFIX 0 C53 1 0.278814 0.800718 0.428652 11.00000 0.12306 0.05817 = 0.06355 -0.00496 -0.03898 0.00497 AFIX 33 H105 2 0.230755 0.817989 0.396815 11.00000 -1.50000 H106 2 0.320042 0.798673 0.402086 11.00000 -1.50000 H107 2 0.266568 0.762255 0.442616 11.00000 -1.50000 AFIX 0 C54 1 0.597126 0.850311 0.638521 11.00000 0.04873 0.03952 = 0.05521 0.00966 0.00829 -0.00535 PART 1 AFIX 13 H108 2 0.641055 0.824213 0.664162 21.00000 -1.20000 PART 2 AFIX 13 H109 2 0.636821 0.825719 0.673224 -21.00000 -1.20000 PART 1 AFIX 0 SI9 3 0.633305 0.886883 0.567602 21.00000 0.05493 0.05597 = 0.06217 0.02049 0.02744 0.00994 C55 1 0.613668 0.829642 0.485575 21.00000 0.11663 0.21339 = 0.11837 0.04453 0.03733 -0.02318 AFIX 33 H110 2 0.641015 0.793996 0.503922 21.00000 -1.50000 H111 2 0.556460 0.822532 0.467381 21.00000 -1.50000 H112 2 0.633937 0.844443 0.445365 21.00000 -1.50000 AFIX 0 C56 1 0.737464 0.890204 0.597673 21.00000 0.06198 0.21807 = 0.13271 0.04836 0.04223 -0.02661 AFIX 33 H113 2 0.757653 0.856653 0.627794 21.00000 -1.50000 H114 2 0.759456 0.891084 0.554868 21.00000 -1.50000 H115 2 0.753405 0.924727 0.627137 21.00000 -1.50000 AFIX 0 C57 1 0.577286 0.939316 0.512911 21.00000 0.10822 0.20932 = 0.14651 0.11600 0.06510 0.02101 AFIX 33 H116 2 0.520785 0.929521 0.502279 21.00000 -1.50000 H117 2 0.586657 0.975875 0.538885 21.00000 -1.50000 H118 2 0.592709 0.942232 0.466615 21.00000 -1.50000 AFIX 0 SI10 3 0.578471 0.902093 0.716820 21.00000 0.05467 0.03178 = 0.03461 0.00458 0.00629 -0.00321 C58 1 0.534142 0.863782 0.780079 21.00000 0.09928 0.05311 = 0.05940 0.00218 0.04939 0.00463 AFIX 33 H119 2 0.482584 0.848233 0.752900 21.00000 -1.50000 H120 2 0.569343 0.832593 0.803099 21.00000 -1.50000 H121 2 0.526632 0.889893 0.818296 21.00000 -1.50000 AFIX 0 C59 1 0.676756 0.928993 0.778150 21.00000 0.06997 0.08787 = 0.06442 -0.01988 -0.00950 -0.02342 AFIX 33 H122 2 0.705088 0.950429 0.748307 21.00000 -1.50000 H123 2 0.666536 0.953849 0.816458 21.00000 -1.50000 H124 2 0.709247 0.896549 0.801260 21.00000 -1.50000 AFIX 0 C60 1 0.501029 0.961422 0.676639 21.00000 0.05400 0.03977 = 0.07196 -0.00127 0.01004 0.00948 AFIX 33 H125 2 0.520120 0.984548 0.641486 21.00000 -1.50000 H126 2 0.450124 0.943870 0.651452 21.00000 -1.50000 H127 2 0.493896 0.985684 0.716774 21.00000 -1.50000 PART -1 AFIX 0 C61 1 1.103471 0.891489 1.002424 10.50000 0.18900 0.19909 = 0.11391 0.04975 0.08518 0.03546 AFIX 33 H128 2 1.094563 0.850625 1.007154 10.50000 -1.50000 H129 2 1.112364 0.899201 0.954051 10.50000 -1.50000 H130 2 1.150196 0.903431 1.041195 10.50000 -1.50000 AFIX 0 C62 1 1.030095 0.924806 1.010078 10.50000 0.21329 0.18739 = 0.08530 0.04288 0.08643 0.04974 AFIX 23 H131 2 0.982823 0.912134 0.971420 10.50000 -1.20000 H132 2 1.020677 0.916367 1.058614 10.50000 -1.20000 AFIX 0 C63 1 1.040631 0.988263 1.003203 10.50000 0.23791 0.19340 = 0.07875 0.03770 0.08819 0.06301 AFIX 23 H133 2 1.092887 0.998703 1.036416 10.50000 -1.20000 H134 2 1.043368 0.996026 0.952225 10.50000 -1.20000 AFIX 0 C64 1 0.981123 1.026694 1.019060 10.50000 0.27729 0.18364 = 0.10472 0.02561 0.05885 0.07083 AFIX 23 H135 2 1.007129 1.048402 1.064092 10.50000 -1.20000 H136 2 0.939394 1.002917 1.031054 10.50000 -1.20000 AFIX 0 C65 1 0.940558 1.068784 0.961186 10.50000 0.31178 0.19103 = 0.12926 0.01552 0.04139 0.08123 AFIX 23 H137 2 0.888344 1.053063 0.934096 10.50000 -1.20000 H138 2 0.972819 1.073395 0.925496 10.50000 -1.20000 AFIX 0 C66 1 0.927654 1.127093 0.991225 10.50000 0.33067 0.20691 = 0.16326 0.01270 0.02200 0.07108 AFIX 33 H139 2 0.901042 1.152056 0.950401 10.50000 -1.50000 H140 2 0.894502 1.123217 1.025622 10.50000 -1.50000 H141 2 0.979103 1.143580 1.017010 10.50000 -1.50000 PART 2 AFIX 0 C67 1 0.722186 0.576572 0.508566 -31.00000 0.11641 0.10293 = 0.06366 -0.02013 0.00398 0.03251 AFIX 33 H142 2 0.749505 0.559662 0.474414 -31.00000 -1.50000 H143 2 0.724990 0.550402 0.549740 -31.00000 -1.50000 H144 2 0.666409 0.583570 0.482662 -31.00000 -1.50000 AFIX 0 C68 1 0.548716 0.617654 0.464463 -21.00000 0.15019 0.10384 = 0.13178 -0.03210 0.01555 0.03019 AFIX 33 H145 2 0.518030 0.616949 0.412667 -21.00000 -1.50000 H146 2 0.586870 0.586124 0.473901 -21.00000 -1.50000 H147 2 0.512593 0.613677 0.496135 -21.00000 -1.50000 AFIX 0 C69 1 0.685822 0.775783 0.822480 -51.00000 0.06301 0.12182 = 0.06638 -0.04742 0.01387 0.02036 AFIX 33 H148 2 0.704991 0.804585 0.860752 -51.00000 -1.50000 H149 2 0.633813 0.787274 0.791150 -51.00000 -1.50000 H150 2 0.680891 0.739077 0.845643 -51.00000 -1.50000 AFIX 0 C70 1 0.599184 0.691685 0.824379 -41.00000 0.04934 0.04881 = 0.03236 0.00312 0.02047 0.01280 AFIX 33 H151 2 0.584647 0.677321 0.867942 -41.00000 -1.50000 H152 2 0.632535 0.725645 0.837737 -41.00000 -1.50000 H153 2 0.550900 0.701510 0.786093 -41.00000 -1.50000 AFIX 0 C71 1 0.776302 0.412362 0.759707 -61.00000 0.21992 0.06961 = 0.09191 -0.03626 0.08459 -0.03917 AFIX 33 H154 2 0.832770 0.404418 0.781632 -61.00000 -1.50000 H155 2 0.748464 0.413598 0.798583 -61.00000 -1.50000 H156 2 0.753327 0.382290 0.724369 -61.00000 -1.50000 AFIX 0 C72 1 0.830357 0.474376 0.646350 -61.00000 0.06683 0.10606 = 0.06194 -0.03410 0.02337 -0.00918 AFIX 33 H157 2 0.884256 0.463023 0.673341 -61.00000 -1.50000 H158 2 0.807914 0.445788 0.608639 -61.00000 -1.50000 H159 2 0.832235 0.511346 0.622717 -61.00000 -1.50000 AFIX 0 C73 1 0.665090 0.500790 0.669463 -61.00000 0.06066 0.16068 = 0.09753 -0.04677 0.01454 -0.00290 AFIX 33 H160 2 0.664822 0.537836 0.645429 -61.00000 -1.50000 H161 2 0.640190 0.472244 0.632566 -61.00000 -1.50000 H162 2 0.635327 0.503552 0.706780 -61.00000 -1.50000 AFIX 0 C74 1 0.437838 0.672453 0.645956 -21.00000 0.04378 0.03133 = 0.07386 0.00089 -0.01547 -0.01231 AFIX 13 H163 2 0.491987 0.656508 0.668424 -21.00000 -1.20000 AFIX 0 SI11 3 0.377612 0.613531 0.578812 -21.00000 0.08228 0.03972 = 0.11850 -0.01492 0.05927 -0.01379 C75 1 0.427294 0.544774 0.594854 -21.00000 0.14515 0.06232 = 0.12551 -0.04632 -0.02150 0.02780 AFIX 33 H164 2 0.484261 0.549914 0.600102 -21.00000 -1.50000 H165 2 0.419465 0.527880 0.640030 -21.00000 -1.50000 H166 2 0.404913 0.519500 0.553067 -21.00000 -1.50000 AFIX 0 C76 1 0.356761 0.641308 0.475607 -21.00000 0.12375 0.06630 = 0.09641 -0.04480 -0.02667 0.01605 AFIX 33 H167 2 0.330034 0.678344 0.471211 -21.00000 -1.50000 H168 2 0.407225 0.645290 0.462485 -21.00000 -1.50000 H169 2 0.322749 0.613978 0.442269 -21.00000 -1.50000 AFIX 0 C77 1 0.269315 0.600069 0.569413 -21.00000 0.14433 0.10438 = 0.14366 -0.02148 -0.00812 -0.02528 AFIX 33 H170 2 0.240241 0.636204 0.560667 -21.00000 -1.50000 H171 2 0.248313 0.574298 0.527851 -21.00000 -1.50000 H172 2 0.262866 0.582678 0.614814 -21.00000 -1.50000 AFIX 0 SI12 3 0.384200 0.681005 0.728307 -21.00000 0.03904 0.10549 = 0.06033 0.03035 0.02273 0.00932 C78 1 0.394908 0.621265 0.783815 -21.00000 0.07794 0.09416 = 0.20216 0.09149 0.05460 0.01576 AFIX 33 H173 2 0.362898 0.590097 0.756457 -21.00000 -1.50000 H174 2 0.450940 0.609906 0.798696 -21.00000 -1.50000 H175 2 0.376955 0.629942 0.827746 -21.00000 -1.50000 AFIX 0 C79 1 0.447894 0.727319 0.793118 -21.00000 0.08155 0.25495 = 0.06598 -0.04352 0.04059 -0.05270 AFIX 33 H176 2 0.449332 0.764768 0.770532 -21.00000 -1.50000 H177 2 0.427664 0.731325 0.836725 -21.00000 -1.50000 H178 2 0.501649 0.711289 0.807675 -21.00000 -1.50000 AFIX 0 C80 1 0.282547 0.709413 0.702474 -21.00000 0.05535 0.06785 = 0.06407 0.01685 0.02352 0.01395 AFIX 33 H179 2 0.280347 0.743058 0.671190 -21.00000 -1.50000 H180 2 0.246050 0.680310 0.675393 -21.00000 -1.50000 H181 2 0.266984 0.720036 0.747050 -21.00000 -1.50000 AFIX 0 SI13 3 0.649091 0.871275 0.559792 -21.00000 0.05468 0.07319 = 0.09438 0.04352 0.02428 -0.00568 C81 1 0.706994 0.819164 0.534201 -21.00000 0.03317 0.20118 = 0.06459 0.04630 0.02307 -0.00186 AFIX 33 H182 2 0.748225 0.806631 0.577627 -21.00000 -1.50000 H183 2 0.673438 0.786680 0.512976 -21.00000 -1.50000 H184 2 0.732035 0.834737 0.497542 -21.00000 -1.50000 AFIX 0 C82 1 0.718273 0.937925 0.601140 -21.00000 0.08396 0.17319 = 0.16753 0.09604 -0.00776 -0.07319 AFIX 33 H185 2 0.686038 0.967616 0.615766 -21.00000 -1.50000 H186 2 0.760163 0.925716 0.644254 -21.00000 -1.50000 H187 2 0.742453 0.953041 0.563623 -21.00000 -1.50000 AFIX 0 C83 1 0.570775 0.893708 0.473864 -21.00000 0.06340 0.20301 = 0.09289 0.08323 0.01174 -0.01165 AFIX 33 H188 2 0.536974 0.923233 0.486557 -21.00000 -1.50000 H189 2 0.596717 0.908777 0.437573 -21.00000 -1.50000 H190 2 0.538120 0.860719 0.453008 -21.00000 -1.50000 AFIX 0 SI14 3 0.580487 0.908095 0.693112 -21.00000 0.05283 0.04364 = 0.12140 -0.03095 -0.00313 0.00384 C84 1 0.673627 0.937344 0.748043 -21.00000 0.05418 0.05846 = 0.07328 -0.01689 0.00427 0.00343 AFIX 33 H191 2 0.662754 0.969158 0.777638 -21.00000 -1.50000 H192 2 0.703273 0.907753 0.780739 -21.00000 -1.50000 H193 2 0.705168 0.950922 0.715426 -21.00000 -1.50000 AFIX 0 C85 1 0.516570 0.884430 0.750812 -21.00000 0.05215 0.19596 = 0.16270 -0.14200 0.03031 -0.01651 AFIX 33 H194 2 0.507233 0.916291 0.781096 -21.00000 -1.50000 H195 2 0.465674 0.871067 0.719249 -21.00000 -1.50000 H196 2 0.542701 0.853307 0.782877 -21.00000 -1.50000 AFIX 0 C86 1 0.540984 0.971788 0.645427 -21.00000 0.07810 0.04797 = 0.39092 -0.06269 -0.01283 0.01158 AFIX 33 H197 2 0.534361 1.000552 0.681060 -21.00000 -1.50000 H198 2 0.577596 0.986146 0.618102 -21.00000 -1.50000 H199 2 0.489319 0.963614 0.610955 -21.00000 -1.50000 PART 0 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM DSBV_a.res REM R1 = 0.0801 for 11042 Fo > 4sig(Fo) and 0.1037 for all 14469 data REM 906 parameters refined using 148 restraints END WGHT 0.0785 12.2395 REM Highest difference peak 0.764, deepest hole -0.576, 1-sigma level 0.060 Q1 1 0.6245 0.9713 0.5650 11.00000 0.05 0.76 Q2 1 0.9430 0.7313 0.6041 11.00000 0.05 0.72 Q3 1 0.6553 0.7342 0.4488 11.00000 0.05 0.67 Q4 1 0.3303 0.5656 0.6434 11.00000 0.05 0.50 Q5 1 0.9760 0.7392 0.8340 11.00000 0.05 0.47 Q6 1 0.9714 0.7604 0.7669 11.00000 0.05 0.46 Q7 1 0.9323 0.8194 0.5950 11.00000 0.05 0.46 Q8 1 0.4709 0.5741 0.5727 11.00000 0.05 0.44 Q9 1 0.7957 0.4558 0.7470 11.00000 0.05 0.43 Q10 1 0.9190 0.7767 0.6253 11.00000 0.05 0.41 Q11 1 0.8720 0.7021 0.5288 11.00000 0.05 0.40 Q12 1 0.7284 0.9222 0.5637 11.00000 0.05 0.38 Q13 1 0.9786 0.9676 1.0100 11.00000 0.05 0.38 Q14 1 1.0200 0.7202 0.8986 11.00000 0.05 0.37 Q15 1 0.9316 0.9583 0.9786 11.00000 0.05 0.37 Q16 1 0.5743 0.6735 0.4822 11.00000 0.05 0.35 Q17 1 0.5597 0.9169 0.4879 11.00000 0.05 0.35 Q18 1 0.9132 0.8408 0.7779 11.00000 0.05 0.33 Q19 1 1.0010 0.7794 0.8205 11.00000 0.05 0.33 Q20 1 0.8315 0.4926 0.8716 11.00000 0.05 0.32 Q21 1 0.7079 0.8002 0.5308 11.00000 0.05 0.32 Q22 1 0.6845 0.5413 0.5231 11.00000 0.05 0.31 Q23 1 0.7547 0.7384 0.7972 11.00000 0.05 0.31 Q24 1 1.0316 0.7604 0.7785 11.00000 0.05 0.30 Q25 1 0.5771 0.8690 0.4728 11.00000 0.05 0.29 Q26 1 0.9620 0.9272 1.0204 11.00000 0.05 0.29 Q27 1 0.4912 0.5962 0.5103 11.00000 0.05 0.29 Q28 1 1.0038 0.7405 0.6046 11.00000 0.05 0.29 Q29 1 0.7328 0.9296 0.6267 11.00000 0.05 0.28 Q30 1 0.6370 0.6114 0.7703 11.00000 0.05 0.27 Q31 1 0.6999 0.8422 0.5161 11.00000 0.05 0.26 Q32 1 0.5398 0.9735 0.6102 11.00000 0.05 0.26 Q33 1 1.0698 0.7256 0.6372 11.00000 0.05 0.26 Q34 1 0.5412 0.5834 0.5396 11.00000 0.05 0.26 Q35 1 1.0853 0.7595 0.8446 11.00000 0.05 0.25 Q36 1 0.7728 0.4583 0.6830 11.00000 0.05 0.25 Q37 1 0.7296 0.5931 0.5468 11.00000 0.05 0.24 Q38 1 0.6748 0.4568 0.7121 11.00000 0.05 0.24 Q39 1 0.5619 0.8743 0.7556 11.00000 0.05 0.24 Q40 1 0.5700 0.7300 0.6393 11.00000 0.05 0.23 Q41 1 0.7965 0.6785 0.7022 11.00000 0.05 0.23 Q42 1 0.6008 0.8826 0.5288 11.00000 0.05 0.23 Q43 1 0.4309 0.7662 0.7768 11.00000 0.05 0.23 Q44 1 0.7810 0.5192 0.8964 11.00000 0.05 0.22 Q45 1 0.8212 0.6509 0.7252 11.00000 0.05 0.22 Q46 1 0.8020 0.5159 0.7546 11.00000 0.05 0.22 Q47 1 0.8783 0.5615 0.9305 11.00000 0.05 0.22 Q48 1 0.7116 0.6917 0.7297 11.00000 0.05 0.22 Q49 1 1.0800 0.7650 0.6179 11.00000 0.05 0.22 Q50 1 0.7502 0.6573 0.6290 11.00000 0.05 0.21 ; _shelx_res_checksum 10155 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 0.75823(6) 0.66207(5) 0.69072(6) 0.0550(3) Uani 1 1 d . . . . . C1 C 0.7188(3) 0.65522(19) 0.5878(2) 0.0635(11) Uani 1 1 d . . . . . C2 C 0.6474(3) 0.68192(19) 0.5654(2) 0.0655(11) Uani 1 1 d . . . . . Si2 Si 0.61828(6) 0.71194(4) 0.64767(5) 0.0463(2) Uani 1 1 d . . . . . C3 C 0.7117(2) 0.72627(17) 0.71957(19) 0.0511(9) Uani 1 1 d . . . . . C4 C 0.6690(2) 0.66653(17) 0.72728(19) 0.0508(9) Uani 1 1 d . . . . . C5 C 0.7564(4) 0.6247(3) 0.5337(3) 0.0873(17) Uani 1 1 d . . . . . H1 H 0.7162 0.5976 0.5056 0.105 Uiso 0.618(11) 1 calc R U P A 1 H2 H 0.7643 0.6537 0.4982 0.105 Uiso 0.618(11) 1 calc R U P A 1 H3 H 0.7545 0.6503 0.4916 0.105 Uiso 0.382(11) 1 calc R U P A 2 H4 H 0.8130 0.6172 0.5585 0.105 Uiso 0.382(11) 1 calc R U P A 2 C6 C 0.8291(5) 0.5940(5) 0.5575(4) 0.098(4) Uani 0.618(11) 1 d . . P A 1 H5 H 0.8429 0.5777 0.5146 0.146 Uiso 0.618(11) 1 calc R U P A 1 H6 H 0.8714 0.6199 0.5833 0.146 Uiso 0.618(11) 1 calc R U P A 1 H7 H 0.8229 0.5633 0.5909 0.146 Uiso 0.618(11) 1 calc R U P A 1 C7 C 0.6017(4) 0.6847(3) 0.4842(3) 0.122(3) Uani 1 1 d . . . . . H8 H 0.6398 0.6975 0.4568 0.146 Uiso 0.542(4) 1 calc R U P B 1 H9 H 0.5867 0.6451 0.4683 0.146 Uiso 0.542(4) 1 calc R U P B 1 H10 H 0.6387 0.6893 0.4528 0.146 Uiso 0.458(4) 1 calc R U P B 2 H11 H 0.5641 0.7170 0.4752 0.146 Uiso 0.458(4) 1 calc R U P B 2 C8 C 0.5322(5) 0.7185(4) 0.4595(4) 0.074(3) Uani 0.542(4) 1 d . . P B 1 H12 H 0.5116 0.7147 0.4060 0.111 Uiso 0.542(4) 1 calc R U P B 1 H13 H 0.4918 0.7058 0.4836 0.111 Uiso 0.542(4) 1 calc R U P B 1 H14 H 0.5453 0.7585 0.4720 0.111 Uiso 0.542(4) 1 calc R U P B 1 C9 C 0.7403(2) 0.7706(2) 0.7791(2) 0.0679(12) Uani 1 1 d . . . . . H15 H 0.7696 0.7999 0.7589 0.081 Uiso 0.613(9) 1 calc R U P C 1 H16 H 0.6926 0.7895 0.7872 0.081 Uiso 0.613(9) 1 calc R U P C 1 H17 H 0.7931 0.7595 0.8107 0.081 Uiso 0.387(9) 1 calc R U P C 2 H18 H 0.7459 0.8078 0.7561 0.081 Uiso 0.387(9) 1 calc R U P C 2 C10 C 0.7919(4) 0.7539(3) 0.8531(3) 0.0526(18) Uani 0.613(9) 1 d . . P C 1 H19 H 0.8047 0.7877 0.8846 0.079 Uiso 0.613(9) 1 calc R U P C 1 H20 H 0.7636 0.7262 0.8759 0.079 Uiso 0.613(9) 1 calc R U P C 1 H21 H 0.8411 0.7367 0.8474 0.079 Uiso 0.613(9) 1 calc R U P C 1 C11 C 0.6464(2) 0.64454(19) 0.7945(2) 0.0639(12) Uani 1 1 d . . . . . H22 H 0.6133 0.6735 0.8106 0.077 Uiso 0.698(9) 1 calc R U P D 1 H23 H 0.6954 0.6393 0.8350 0.077 Uiso 0.698(9) 1 calc R U P D 1 H24 H 0.6950 0.6342 0.8332 0.077 Uiso 0.302(9) 1 calc R U P D 2 H25 H 0.6131 0.6100 0.7815 0.077 Uiso 0.302(9) 1 calc R U P D 2 C12 C 0.5991(4) 0.5861(3) 0.7807(5) 0.097(3) Uani 0.698(9) 1 d . . P D 1 H26 H 0.5862 0.5741 0.8261 0.146 Uiso 0.698(9) 1 calc R U P D 1 H27 H 0.5498 0.5911 0.7415 0.146 Uiso 0.698(9) 1 calc R U P D 1 H28 H 0.6319 0.5569 0.7659 0.146 Uiso 0.698(9) 1 calc R U P D 1 C13 C 0.8605(2) 0.63374(17) 0.73470(18) 0.0495(9) Uani 1 1 d . . . . . C14 C 0.8709(2) 0.57644(16) 0.75813(18) 0.0465(8) Uani 1 1 d . . . . . C15 C 0.9452(2) 0.55065(16) 0.76975(19) 0.0460(8) Uani 1 1 d . . . . . H29 H 0.9506 0.5117 0.7839 0.055 Uiso 1 1 calc R U . . . C16 C 1.0117(2) 0.57977(16) 0.7615(2) 0.0484(8) Uani 1 1 d . . . . . C17 C 1.0023(2) 0.63730(17) 0.7439(2) 0.0533(9) Uani 1 1 d . . . . . H30 H 1.0475 0.6584 0.7400 0.064 Uiso 1 1 calc R U . . . C18 C 0.9290(2) 0.66558(17) 0.7316(2) 0.0533(9) Uani 1 1 d . . . . . C19 C 0.80565(19) 0.54176(17) 0.77732(18) 0.0477(8) Uani 1 1 d . . . . . H31 H 0.7598 0.5687 0.7698 0.057 Uiso 1 1 calc R U . . . Si3 Si 0.83432(6) 0.52643(5) 0.88031(6) 0.0539(3) Uani 1 1 d . . . . . C20 C 0.7433(3) 0.5111(2) 0.9107(3) 0.0741(13) Uani 1 1 d . . . . . H32 H 0.7162 0.4778 0.8842 0.111 Uiso 1 1 calc R U . . . H33 H 0.7581 0.5034 0.9638 0.111 Uiso 1 1 calc R U . . . H34 H 0.7077 0.5441 0.9002 0.111 Uiso 1 1 calc R U . . . C21 C 0.9024(3) 0.4635(3) 0.9077(3) 0.0900(18) Uani 1 1 d . . . . . H35 H 0.8772 0.4296 0.8812 0.135 Uiso 1 1 calc R U . . . H36 H 0.9526 0.4710 0.8953 0.135 Uiso 1 1 calc R U . . . H37 H 0.9130 0.4572 0.9609 0.135 Uiso 1 1 calc R U . . . C22 C 0.8840(4) 0.5895(3) 0.9314(2) 0.0931(17) Uani 1 1 d . . . . . H38 H 0.9322 0.5982 0.9160 0.140 Uiso 1 1 calc R U . . . H39 H 0.8478 0.6222 0.9208 0.140 Uiso 1 1 calc R U . . . H40 H 0.8983 0.5815 0.9844 0.140 Uiso 1 1 calc R U . . . Si4 Si 0.76589(7) 0.48012(6) 0.71279(7) 0.0623(3) Uani 1 1 d . . . . . C23 C 0.8427(4) 0.4379(4) 0.6839(5) 0.068(2) Uani 0.599(11) 1 d . . P E 1 H41 H 0.8170 0.4072 0.6509 0.102 Uiso 0.599(11) 1 calc R U P E 1 H42 H 0.8716 0.4627 0.6581 0.102 Uiso 0.599(11) 1 calc R U P E 1 H43 H 0.8799 0.4216 0.7275 0.102 Uiso 0.599(11) 1 calc R U P E 1 C24 C 0.6896(5) 0.5057(4) 0.6263(5) 0.070(2) Uani 0.599(11) 1 d . . P E 1 H44 H 0.6485 0.5280 0.6403 0.105 Uiso 0.599(11) 1 calc R U P E 1 H45 H 0.7160 0.5294 0.5970 0.105 Uiso 0.599(11) 1 calc R U P E 1 H46 H 0.6651 0.4727 0.5970 0.105 Uiso 0.599(11) 1 calc R U P E 1 C25 C 0.7063(6) 0.4256(5) 0.7534(6) 0.094(3) Uani 0.599(11) 1 d . . P E 1 H47 H 0.6646 0.4454 0.7697 0.142 Uiso 0.599(11) 1 calc R U P E 1 H48 H 0.6821 0.3975 0.7156 0.142 Uiso 0.599(11) 1 calc R U P E 1 H49 H 0.7421 0.4062 0.7954 0.142 Uiso 0.599(11) 1 calc R U P E 1 C26 C 1.0918(2) 0.54913(16) 0.7777(2) 0.0554(9) Uani 1 1 d . . . . . C27 C 1.0830(2) 0.49337(18) 0.7338(3) 0.0677(12) Uani 1 1 d . . . . . H50 H 1.0414 0.4700 0.7454 0.102 Uiso 1 1 calc R U . . . H51 H 1.0685 0.5019 0.6809 0.102 Uiso 1 1 calc R U . . . H52 H 1.1335 0.4726 0.7470 0.102 Uiso 1 1 calc R U . . . C28 C 1.1176(2) 0.5351(2) 0.8611(3) 0.0673(11) Uani 1 1 d . . . . . H53 H 1.0766 0.5118 0.8739 0.101 Uiso 1 1 calc R U . . . H54 H 1.1679 0.5142 0.8727 0.101 Uiso 1 1 calc R U . . . H55 H 1.1244 0.5706 0.8895 0.101 Uiso 1 1 calc R U . . . C29 C 1.1563(2) 0.58524(19) 0.7596(3) 0.0707(12) Uani 1 1 d . . . . . H56 H 1.2062 0.5638 0.7709 0.106 Uiso 1 1 calc R U . . . H57 H 1.1407 0.5951 0.7072 0.106 Uiso 1 1 calc R U . . . H58 H 1.1635 0.6202 0.7892 0.106 Uiso 1 1 calc R U . . . C30 C 0.9299(3) 0.73027(19) 0.7228(2) 0.0663(11) Uani 1 1 d . . . . . H59 H 0.8742 0.7430 0.7187 0.080 Uiso 1 1 calc R U . . . Si5 Si 0.99353(10) 0.76499(6) 0.81130(9) 0.0814(4) Uani 1 1 d . . . . . C31 C 1.0004(5) 0.7191(2) 0.8931(3) 0.111(2) Uani 1 1 d . . . . . H60 H 0.9468 0.7105 0.8974 0.166 Uiso 1 1 calc R U . . . H61 H 1.0276 0.6836 0.8877 0.166 Uiso 1 1 calc R U . . . H62 H 1.0303 0.7391 0.9376 0.166 Uiso 1 1 calc R U . . . C32 C 1.0982(3) 0.7775(2) 0.8106(4) 0.106(2) Uani 1 1 d . . . . . H63 H 1.0996 0.8016 0.7685 0.160 Uiso 1 1 calc R U . . . H64 H 1.1265 0.7964 0.8564 0.160 Uiso 1 1 calc R U . . . H65 H 1.1238 0.7409 0.8065 0.160 Uiso 1 1 calc R U . . . C33 C 0.9499(4) 0.8357(2) 0.8262(4) 0.110(2) Uani 1 1 d . . . . . H66 H 0.8944 0.8305 0.8269 0.164 Uiso 1 1 calc R U . . . H67 H 0.9802 0.8517 0.8734 0.164 Uiso 1 1 calc DR U . . . H68 H 0.9524 0.8617 0.7862 0.164 Uiso 1 1 calc R U . . . Si6 Si 0.95541(10) 0.75978(8) 0.63842(10) 0.0971(5) Uani 1 1 d . . . . . C34 C 1.0526(5) 0.7347(3) 0.6274(4) 0.144(3) Uani 1 1 d . . . . . H69 H 1.0947 0.7441 0.6717 0.215 Uiso 1 1 calc R U . . . H70 H 1.0507 0.6933 0.6201 0.215 Uiso 1 1 calc R U . . . H71 H 1.0635 0.7533 0.5845 0.215 Uiso 1 1 calc R U . . . C35 C 0.9584(3) 0.8404(3) 0.6439(4) 0.112(2) Uani 1 1 d . . . . . H72 H 0.9978 0.8523 0.6890 0.167 Uiso 1 1 calc R U . . . H73 H 0.9730 0.8559 0.6009 0.167 Uiso 1 1 calc R U . . . H74 H 0.9059 0.8548 0.6447 0.167 Uiso 1 1 calc R U . . . C36 C 0.8815(6) 0.7405(5) 0.5541(4) 0.182(5) Uani 1 1 d . . . . . H75 H 0.8289 0.7529 0.5571 0.274 Uiso 1 1 calc R U . . . H76 H 0.8943 0.7591 0.5120 0.274 Uiso 1 1 calc R U . . . H77 H 0.8815 0.6991 0.5475 0.274 Uiso 1 1 calc R U . . . C37 C 0.52390(19) 0.75375(13) 0.62892(16) 0.0384(7) Uani 1 1 d . . . . . C38 C 0.4489(2) 0.72582(14) 0.61206(18) 0.0442(8) Uani 1 1 d . . . . . C39 C 0.3815(2) 0.75435(15) 0.57157(18) 0.0473(8) Uani 1 1 d . . . . . H78 H 0.3321 0.7349 0.5600 0.057 Uiso 1 1 calc R U . . . C40 C 0.3834(2) 0.80986(14) 0.54735(17) 0.0424(7) Uani 1 1 d . . . . . C41 C 0.4547(2) 0.83860(14) 0.57072(18) 0.0440(7) Uani 1 1 d . . . . . H79 H 0.4563 0.8777 0.5585 0.053 Uiso 1 1 calc R U . . . C42 C 0.5246(2) 0.81277(13) 0.61154(18) 0.0404(7) Uani 1 1 d . . . . . C43 C 0.4368(17) 0.6624(13) 0.6366(14) 0.049(5) Uani 0.542(4) 1 d . . P B 1 H80 H 0.4910 0.6511 0.6666 0.059 Uiso 0.542(4) 1 calc R U P B 1 Si7 Si 0.4124(2) 0.60731(10) 0.56230(14) 0.0597(8) Uani 0.542(4) 1 d . . P B 1 C44 C 0.4923(6) 0.5831(4) 0.5301(7) 0.108(4) Uani 0.542(4) 1 d . U P B 1 H81 H 0.5365 0.5721 0.5720 0.161 Uiso 0.542(4) 1 calc R U P B 1 H82 H 0.4754 0.5500 0.4979 0.161 Uiso 0.542(4) 1 calc R U P B 1 H83 H 0.5097 0.6135 0.5023 0.161 Uiso 0.542(4) 1 calc R U P B 1 C45 C 0.3662(11) 0.5452(5) 0.6054(9) 0.145(5) Uani 0.542(4) 1 d . U P B 1 H84 H 0.3218 0.5596 0.6230 0.217 Uiso 0.542(4) 1 calc R U P B 1 H85 H 0.3468 0.5157 0.5681 0.217 Uiso 0.542(4) 1 calc R U P B 1 H86 H 0.4066 0.5289 0.6468 0.217 Uiso 0.542(4) 1 calc R U P B 1 C46 C 0.3246(8) 0.6295(6) 0.4883(9) 0.091(4) Uani 0.542(4) 1 d . U P B 1 H87 H 0.2825 0.6425 0.5101 0.137 Uiso 0.542(4) 1 calc R U P B 1 H88 H 0.3395 0.6607 0.4599 0.137 Uiso 0.542(4) 1 calc R U P B 1 H89 H 0.3052 0.5972 0.4555 0.137 Uiso 0.542(4) 1 calc R U P B 1 Si8 Si 0.3816(3) 0.6696(2) 0.7037(2) 0.0489(9) Uani 0.542(4) 1 d . . P B 1 C47 C 0.3950(9) 0.7396(5) 0.7527(6) 0.091(4) Uani 0.542(4) 1 d . . P B 1 H90 H 0.3631 0.7403 0.7884 0.136 Uiso 0.542(4) 1 calc R U P B 1 H91 H 0.4512 0.7448 0.7786 0.136 Uiso 0.542(4) 1 calc R U P B 1 H92 H 0.3779 0.7703 0.7168 0.136 Uiso 0.542(4) 1 calc R U P B 1 C48 C 0.3955(14) 0.6044(8) 0.7707(9) 0.089(6) Uani 0.542(4) 1 d . . P B 1 H93 H 0.3642 0.6104 0.8063 0.134 Uiso 0.542(4) 1 calc R U P B 1 H94 H 0.3775 0.5697 0.7424 0.134 Uiso 0.542(4) 1 calc R U P B 1 H95 H 0.4518 0.6007 0.7970 0.134 Uiso 0.542(4) 1 calc R U P B 1 C49 C 0.2717(5) 0.6678(7) 0.6573(6) 0.119(5) Uani 0.542(4) 1 d . . P B 1 H96 H 0.2420 0.6718 0.6945 0.179 Uiso 0.542(4) 1 calc R U P B 1 H97 H 0.2580 0.6993 0.6220 0.179 Uiso 0.542(4) 1 calc R U P B 1 H98 H 0.2580 0.6315 0.6314 0.179 Uiso 0.542(4) 1 calc R U P B 1 C50 C 0.3086(2) 0.83696(16) 0.4980(2) 0.0540(9) Uani 1 1 d . . . . . C51 C 0.3240(3) 0.89746(16) 0.4737(2) 0.0628(11) Uani 1 1 d . . . . . H99 H 0.2746 0.9132 0.4422 0.094 Uiso 1 1 calc R U . . . H100 H 0.3428 0.9216 0.5173 0.094 Uiso 1 1 calc R U . . . H101 H 0.3644 0.8961 0.4461 0.094 Uiso 1 1 calc R U . . . C52 C 0.2439(3) 0.8403(2) 0.5390(3) 0.0840(15) Uani 1 1 d . . . . . H102 H 0.1960 0.8577 0.5070 0.126 Uiso 1 1 calc R U . . . H103 H 0.2313 0.8019 0.5528 0.126 Uiso 1 1 calc R U . . . H104 H 0.2628 0.8635 0.5836 0.126 Uiso 1 1 calc R U . . . C53 C 0.2788(4) 0.8007(2) 0.4287(3) 0.0937(19) Uani 1 1 d . . . . . H105 H 0.2308 0.8180 0.3968 0.141 Uiso 1 1 calc R U . . . H106 H 0.3200 0.7987 0.4021 0.141 Uiso 1 1 calc R U . . . H107 H 0.2666 0.7623 0.4426 0.141 Uiso 1 1 calc R U . . . C54 C 0.5971(2) 0.85031(14) 0.6385(2) 0.0489(8) Uani 1 1 d . . . . . H108 H 0.6411 0.8242 0.6642 0.059 Uiso 0.542(4) 1 calc R U P B 1 H109 H 0.6368 0.8257 0.6732 0.059 Uiso 0.458(4) 1 calc R U P B 2 Si9 Si 0.6333(4) 0.8869(2) 0.5676(4) 0.0554(10) Uani 0.542(4) 1 d . . P B 1 C55 C 0.6137(9) 0.8296(8) 0.4856(8) 0.148(4) Uani 0.542(4) 1 d . U P B 1 H110 H 0.6410 0.7940 0.5039 0.222 Uiso 0.542(4) 1 calc R U P B 1 H111 H 0.5565 0.8225 0.4674 0.222 Uiso 0.542(4) 1 calc R U P B 1 H112 H 0.6339 0.8444 0.4454 0.222 Uiso 0.542(4) 1 calc R U P B 1 C56 C 0.7375(7) 0.8902(8) 0.5977(8) 0.134(4) Uani 0.542(4) 1 d . U P B 1 H113 H 0.7577 0.8567 0.6278 0.202 Uiso 0.542(4) 1 calc R U P B 1 H114 H 0.7595 0.8911 0.5549 0.202 Uiso 0.542(4) 1 calc R U P B 1 H115 H 0.7534 0.9247 0.6271 0.202 Uiso 0.542(4) 1 calc R U P B 1 C57 C 0.5773(9) 0.9393(8) 0.5129(9) 0.149(5) Uani 0.542(4) 1 d . U P B 1 H116 H 0.5208 0.9295 0.5023 0.223 Uiso 0.542(4) 1 calc R U P B 1 H117 H 0.5867 0.9759 0.5389 0.223 Uiso 0.542(4) 1 calc R U P B 1 H118 H 0.5927 0.9422 0.4666 0.223 Uiso 0.542(4) 1 calc R U P B 1 Si10 Si 0.5785(4) 0.9021(2) 0.7168(2) 0.0414(8) Uani 0.542(4) 1 d . . P B 1 C58 C 0.5341(9) 0.8638(5) 0.7801(7) 0.065(4) Uani 0.542(4) 1 d . . P B 1 H119 H 0.4826 0.8482 0.7529 0.098 Uiso 0.542(4) 1 calc R U P B 1 H120 H 0.5693 0.8326 0.8031 0.098 Uiso 0.542(4) 1 calc R U P B 1 H121 H 0.5266 0.8899 0.8183 0.098 Uiso 0.542(4) 1 calc R U P B 1 C59 C 0.6768(12) 0.9290(9) 0.7781(7) 0.079(5) Uani 0.542(4) 1 d . . P B 1 H122 H 0.7051 0.9504 0.7483 0.119 Uiso 0.542(4) 1 calc R U P B 1 H123 H 0.6665 0.9538 0.8165 0.119 Uiso 0.542(4) 1 calc R U P B 1 H124 H 0.7092 0.8965 0.8013 0.119 Uiso 0.542(4) 1 calc R U P B 1 C60 C 0.5010(5) 0.9614(3) 0.6766(5) 0.0565(19) Uani 0.542(4) 1 d . . P B 1 H125 H 0.5201 0.9845 0.6415 0.085 Uiso 0.542(4) 1 calc R U P B 1 H126 H 0.4501 0.9439 0.6515 0.085 Uiso 0.542(4) 1 calc R U P B 1 H127 H 0.4939 0.9857 0.7168 0.085 Uiso 0.542(4) 1 calc R U P B 1 C61 C 1.1035(11) 0.8915(7) 1.0024(10) 0.159(6) Uani 0.5 1 d D U P F -1 H128 H 1.0946 0.8506 1.0072 0.238 Uiso 0.5 1 calc R U P F -1 H129 H 1.1124 0.8992 0.9541 0.238 Uiso 0.5 1 calc R U P F -1 H130 H 1.1502 0.9034 1.0412 0.238 Uiso 0.5 1 calc R U P F -1 C62 C 1.0301(10) 0.9248(6) 1.0101(9) 0.153(5) Uani 0.5 1 d D U P F -1 H131 H 0.9828 0.9121 0.9714 0.184 Uiso 0.5 1 calc R U P F -1 H132 H 1.0207 0.9164 1.0586 0.184 Uiso 0.5 1 calc R U P F -1 C63 C 1.0406(12) 0.9883(6) 1.0032(10) 0.161(5) Uani 0.5 1 d D U P F -1 H133 H 1.0929 0.9987 1.0364 0.193 Uiso 0.5 1 calc R U P F -1 H134 H 1.0434 0.9960 0.9522 0.193 Uiso 0.5 1 calc R U P F -1 C64 C 0.9811(17) 1.0267(7) 1.0191(10) 0.187(6) Uani 0.5 1 d D U P F -1 H135 H 1.0071 1.0484 1.0641 0.224 Uiso 0.5 1 calc R U P F -1 H136 H 0.9394 1.0029 1.0311 0.224 Uiso 0.5 1 calc R U P F -1 C65 C 0.9406(16) 1.0688(9) 0.9612(9) 0.214(7) Uani 0.5 1 d D U P F -1 H137 H 0.8883 1.0531 0.9341 0.257 Uiso 0.5 1 calc R U P F -1 H138 H 0.9728 1.0734 0.9255 0.257 Uiso 0.5 1 calc R U P F -1 C66 C 0.9277(19) 1.1271(8) 0.9912(10) 0.242(8) Uani 0.5 1 d D U P F -1 H139 H 0.9010 1.1521 0.9504 0.363 Uiso 0.5 1 calc R U P F -1 H140 H 0.8945 1.1232 1.0256 0.363 Uiso 0.5 1 calc R U P F -1 H141 H 0.9791 1.1436 1.0170 0.363 Uiso 0.5 1 calc R U P F -1 C67 C 0.7222(10) 0.5766(7) 0.5086(8) 0.098(6) Uani 0.382(11) 1 d . . P A 2 H142 H 0.7495 0.5597 0.4744 0.147 Uiso 0.382(11) 1 calc R U P A 2 H143 H 0.7250 0.5504 0.5497 0.147 Uiso 0.382(11) 1 calc R U P A 2 H144 H 0.6664 0.5836 0.4827 0.147 Uiso 0.382(11) 1 calc R U P A 2 C68 C 0.5487(10) 0.6177(7) 0.4645(10) 0.133(6) Uani 0.458(4) 1 d . . P B 2 H145 H 0.5180 0.6169 0.4127 0.199 Uiso 0.458(4) 1 calc R U P B 2 H146 H 0.5869 0.5861 0.4739 0.199 Uiso 0.458(4) 1 calc R U P B 2 H147 H 0.5126 0.6137 0.4961 0.199 Uiso 0.458(4) 1 calc R U P B 2 C69 C 0.6858(7) 0.7758(6) 0.8225(7) 0.084(5) Uani 0.387(9) 1 d . . P C 2 H148 H 0.7050 0.8046 0.8608 0.127 Uiso 0.387(9) 1 calc R U P C 2 H149 H 0.6338 0.7873 0.7911 0.127 Uiso 0.387(9) 1 calc R U P C 2 H150 H 0.6809 0.7391 0.8456 0.127 Uiso 0.387(9) 1 calc R U P C 2 C70 C 0.5992(7) 0.6917(5) 0.8244(6) 0.042(3) Uani 0.302(9) 1 d . . P D 2 H151 H 0.5846 0.6773 0.8679 0.063 Uiso 0.302(9) 1 calc R U P D 2 H152 H 0.6325 0.7256 0.8377 0.063 Uiso 0.302(9) 1 calc R U P D 2 H153 H 0.5509 0.7015 0.7861 0.063 Uiso 0.302(9) 1 calc R U P D 2 C71 C 0.7763(16) 0.4124(6) 0.7597(9) 0.119(8) Uani 0.401(11) 1 d . . P E 2 H154 H 0.8328 0.4044 0.7816 0.178 Uiso 0.401(11) 1 calc R U P E 2 H155 H 0.7485 0.4136 0.7986 0.178 Uiso 0.401(11) 1 calc R U P E 2 H156 H 0.7533 0.3823 0.7244 0.178 Uiso 0.401(11) 1 calc R U P E 2 C72 C 0.8304(7) 0.4744(7) 0.6463(7) 0.077(5) Uani 0.401(11) 1 d . . P E 2 H157 H 0.8843 0.4630 0.6733 0.116 Uiso 0.401(11) 1 calc R U P E 2 H158 H 0.8079 0.4458 0.6086 0.116 Uiso 0.401(11) 1 calc R U P E 2 H159 H 0.8322 0.5113 0.6227 0.116 Uiso 0.401(11) 1 calc R U P E 2 C73 C 0.6651(8) 0.5008(8) 0.6695(11) 0.108(6) Uani 0.401(11) 1 d . . P E 2 H160 H 0.6648 0.5378 0.6454 0.161 Uiso 0.401(11) 1 calc R U P E 2 H161 H 0.6402 0.4722 0.6326 0.161 Uiso 0.401(11) 1 calc R U P E 2 H162 H 0.6353 0.5036 0.7068 0.161 Uiso 0.401(11) 1 calc R U P E 2 C74 C 0.4378(17) 0.6725(15) 0.6460(19) 0.056(8) Uani 0.458(4) 1 d . . P B 2 H163 H 0.4920 0.6565 0.6684 0.067 Uiso 0.458(4) 1 calc R U P B 2 Si11 Si 0.3776(2) 0.61353(14) 0.5788(3) 0.0740(11) Uani 0.458(4) 1 d . . P B 2 C75 C 0.4273(11) 0.5448(6) 0.5949(9) 0.122(5) Uani 0.458(4) 1 d . U P B 2 H164 H 0.4843 0.5499 0.6001 0.183 Uiso 0.458(4) 1 calc R U P B 2 H165 H 0.4195 0.5279 0.6400 0.183 Uiso 0.458(4) 1 calc R U P B 2 H166 H 0.4049 0.5195 0.5531 0.183 Uiso 0.458(4) 1 calc R U P B 2 C76 C 0.3568(11) 0.6413(7) 0.4756(11) 0.106(5) Uani 0.458(4) 1 d . U P B 2 H167 H 0.3300 0.6783 0.4712 0.159 Uiso 0.458(4) 1 calc R U P B 2 H168 H 0.4072 0.6453 0.4625 0.159 Uiso 0.458(4) 1 calc R U P B 2 H169 H 0.3227 0.6140 0.4423 0.159 Uiso 0.458(4) 1 calc R U P B 2 C77 C 0.2693(10) 0.6001(7) 0.5694(10) 0.140(5) Uani 0.458(4) 1 d . U P B 2 H170 H 0.2402 0.6362 0.5607 0.209 Uiso 0.458(4) 1 calc R U P B 2 H171 H 0.2483 0.5743 0.5279 0.209 Uiso 0.458(4) 1 calc R U P B 2 H172 H 0.2629 0.5827 0.6148 0.209 Uiso 0.458(4) 1 calc R U P B 2 Si12 Si 0.3842(4) 0.6810(3) 0.7283(3) 0.0665(18) Uani 0.458(4) 1 d . . P B 2 C78 C 0.3949(14) 0.6213(10) 0.7838(16) 0.121(11) Uani 0.458(4) 1 d . . P B 2 H173 H 0.3629 0.5901 0.7565 0.182 Uiso 0.458(4) 1 calc R U P B 2 H174 H 0.4509 0.6099 0.7987 0.182 Uiso 0.458(4) 1 calc R U P B 2 H175 H 0.3770 0.6299 0.8277 0.182 Uiso 0.458(4) 1 calc R U P B 2 C79 C 0.4479(8) 0.7273(9) 0.7931(8) 0.130(7) Uani 0.458(4) 1 d . . P B 2 H176 H 0.4493 0.7648 0.7705 0.195 Uiso 0.458(4) 1 calc R U P B 2 H177 H 0.4277 0.7313 0.8367 0.195 Uiso 0.458(4) 1 calc R U P B 2 H178 H 0.5016 0.7113 0.8077 0.195 Uiso 0.458(4) 1 calc R U P B 2 C80 C 0.2825(5) 0.7094(4) 0.7025(6) 0.061(2) Uani 0.458(4) 1 d . . P B 2 H179 H 0.2803 0.7431 0.6712 0.091 Uiso 0.458(4) 1 calc R U P B 2 H180 H 0.2460 0.6803 0.6754 0.091 Uiso 0.458(4) 1 calc R U P B 2 H181 H 0.2670 0.7200 0.7471 0.091 Uiso 0.458(4) 1 calc R U P B 2 Si13 Si 0.6491(4) 0.8713(3) 0.5598(5) 0.0732(18) Uani 0.458(4) 1 d . . P B 2 C81 C 0.7070(5) 0.8192(6) 0.5342(6) 0.098(4) Uani 0.458(4) 1 d . U P B 2 H182 H 0.7482 0.8066 0.5776 0.147 Uiso 0.458(4) 1 calc R U P B 2 H183 H 0.6734 0.7867 0.5130 0.147 Uiso 0.458(4) 1 calc R U P B 2 H184 H 0.7320 0.8347 0.4975 0.147 Uiso 0.458(4) 1 calc R U P B 2 C82 C 0.7183(9) 0.9379(8) 0.6011(11) 0.149(6) Uani 0.458(4) 1 d . U P B 2 H185 H 0.6860 0.9676 0.6158 0.224 Uiso 0.458(4) 1 calc R U P B 2 H186 H 0.7602 0.9257 0.6443 0.224 Uiso 0.458(4) 1 calc R U P B 2 H187 H 0.7425 0.9530 0.5636 0.224 Uiso 0.458(4) 1 calc R U P B 2 C83 C 0.5708(8) 0.8937(9) 0.4739(8) 0.121(5) Uani 0.458(4) 1 d . U P B 2 H188 H 0.5370 0.9232 0.4866 0.182 Uiso 0.458(4) 1 calc R U P B 2 H189 H 0.5967 0.9088 0.4376 0.182 Uiso 0.458(4) 1 calc R U P B 2 H190 H 0.5381 0.8607 0.4530 0.182 Uiso 0.458(4) 1 calc R U P B 2 Si14 Si 0.5805(4) 0.9081(3) 0.6931(4) 0.0776(19) Uani 0.458(4) 1 d . . P B 2 C84 C 0.6736(12) 0.9373(9) 0.7480(9) 0.064(4) Uani 0.458(4) 1 d . . P B 2 H191 H 0.6628 0.9692 0.7776 0.097 Uiso 0.458(4) 1 calc R U P B 2 H192 H 0.7033 0.9078 0.7807 0.097 Uiso 0.458(4) 1 calc R U P B 2 H193 H 0.7052 0.9509 0.7154 0.097 Uiso 0.458(4) 1 calc R U P B 2 C85 C 0.5166(10) 0.8844(9) 0.7508(11) 0.137(10) Uani 0.458(4) 1 d . . P B 2 H194 H 0.5072 0.9163 0.7811 0.205 Uiso 0.458(4) 1 calc R U P B 2 H195 H 0.4657 0.8711 0.7192 0.205 Uiso 0.458(4) 1 calc R U P B 2 H196 H 0.5427 0.8533 0.7829 0.205 Uiso 0.458(4) 1 calc R U P B 2 C86 C 0.5410(9) 0.9718(6) 0.6454(16) 0.187(13) Uani 0.458(4) 1 d . . P B 2 H197 H 0.5344 1.0006 0.6811 0.280 Uiso 0.458(4) 1 calc R U P B 2 H198 H 0.5776 0.9861 0.6181 0.280 Uiso 0.458(4) 1 calc R U P B 2 H199 H 0.4893 0.9636 0.6110 0.280 Uiso 0.458(4) 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0507(6) 0.0790(7) 0.0390(5) 0.0186(5) 0.0184(4) 0.0192(5) C1 0.073(3) 0.076(3) 0.044(2) 0.0149(19) 0.0196(19) 0.027(2) C2 0.085(3) 0.072(3) 0.037(2) 0.0087(18) 0.0114(19) 0.032(2) Si2 0.0534(6) 0.0490(5) 0.0345(5) 0.0090(4) 0.0083(4) 0.0104(4) C3 0.0478(19) 0.068(2) 0.0398(19) 0.0106(17) 0.0162(15) 0.0059(17) C4 0.0466(19) 0.065(2) 0.0428(19) 0.0176(17) 0.0154(15) 0.0136(17) C5 0.107(4) 0.103(4) 0.061(3) 0.016(3) 0.039(3) 0.045(3) C6 0.064(5) 0.182(10) 0.049(4) 0.001(5) 0.018(4) 0.039(6) C7 0.162(6) 0.137(5) 0.046(3) 0.000(3) -0.010(3) 0.094(5) C8 0.085(6) 0.098(6) 0.034(4) -0.002(4) 0.007(4) 0.054(5) C9 0.053(2) 0.099(3) 0.049(2) 0.002(2) 0.0080(18) -0.002(2) C10 0.055(4) 0.052(4) 0.044(3) 0.006(3) 0.002(3) -0.001(3) C11 0.057(2) 0.085(3) 0.057(2) 0.035(2) 0.0283(19) 0.029(2) C12 0.045(3) 0.122(7) 0.123(6) 0.086(5) 0.019(4) 0.005(4) C13 0.0480(19) 0.068(2) 0.0362(18) 0.0107(16) 0.0177(15) 0.0132(17) C14 0.0428(18) 0.063(2) 0.0345(17) 0.0014(15) 0.0126(14) 0.0050(16) C15 0.0432(18) 0.052(2) 0.0449(19) -0.0043(15) 0.0153(15) 0.0020(15) C16 0.0448(19) 0.052(2) 0.052(2) -0.0058(16) 0.0193(16) 0.0031(15) C17 0.049(2) 0.058(2) 0.059(2) 0.0014(18) 0.0252(17) 0.0003(17) C18 0.059(2) 0.063(2) 0.044(2) 0.0122(17) 0.0235(17) 0.0123(18) C19 0.0366(17) 0.066(2) 0.0401(18) 0.0059(16) 0.0102(14) 0.0075(16) Si3 0.0456(5) 0.0761(7) 0.0406(5) 0.0123(5) 0.0123(4) 0.0051(5) C20 0.071(3) 0.088(3) 0.075(3) 0.026(2) 0.041(2) 0.021(2) C21 0.056(3) 0.135(5) 0.082(3) 0.059(3) 0.025(2) 0.029(3) C22 0.116(4) 0.116(4) 0.040(2) 0.003(3) 0.006(2) -0.030(3) Si4 0.0515(6) 0.0777(8) 0.0555(7) -0.0050(6) 0.0106(5) -0.0038(5) C23 0.060(4) 0.054(4) 0.077(6) -0.010(4) -0.004(4) -0.003(3) C24 0.062(5) 0.081(5) 0.057(5) -0.006(4) -0.002(4) 0.006(4) C25 0.068(6) 0.106(7) 0.099(7) 0.016(6) 0.005(5) -0.036(5) C26 0.0417(18) 0.047(2) 0.081(3) -0.0144(19) 0.0238(18) -0.0038(15) C27 0.046(2) 0.063(3) 0.097(3) -0.029(2) 0.026(2) -0.0006(18) C28 0.046(2) 0.072(3) 0.081(3) -0.004(2) 0.010(2) 0.0007(19) C29 0.051(2) 0.062(3) 0.109(4) -0.011(2) 0.038(2) -0.0014(19) C30 0.065(3) 0.067(3) 0.076(3) 0.027(2) 0.035(2) 0.017(2) Si5 0.0985(10) 0.0500(7) 0.0989(11) 0.0114(7) 0.0317(8) 0.0223(7) C31 0.193(7) 0.064(3) 0.077(4) -0.006(3) 0.040(4) 0.025(4) C32 0.089(4) 0.075(3) 0.144(6) 0.018(3) 0.010(4) 0.023(3) C33 0.126(5) 0.053(3) 0.156(6) 0.003(3) 0.051(5) 0.021(3) Si6 0.0876(10) 0.1185(13) 0.0983(11) 0.0494(10) 0.0477(9) 0.0002(9) C34 0.157(7) 0.155(7) 0.162(7) 0.064(6) 0.120(6) 0.028(5) C35 0.084(4) 0.110(5) 0.143(6) 0.070(4) 0.035(4) 0.015(3) C36 0.207(9) 0.261(11) 0.080(5) 0.058(6) 0.038(5) -0.093(8) C37 0.0497(18) 0.0373(16) 0.0264(15) 0.0009(12) 0.0071(13) -0.0007(13) C38 0.057(2) 0.0347(17) 0.0369(17) 0.0011(13) 0.0061(15) -0.0057(14) C39 0.053(2) 0.0442(19) 0.0382(18) -0.0009(14) -0.0001(15) -0.0114(15) C40 0.0509(19) 0.0407(17) 0.0324(16) -0.0014(13) 0.0053(14) 0.0023(14) C41 0.0535(19) 0.0348(16) 0.0427(18) 0.0042(14) 0.0111(15) -0.0011(14) C42 0.0492(18) 0.0355(16) 0.0372(17) 0.0016(13) 0.0124(14) -0.0025(14) C43 0.079(9) 0.020(8) 0.040(6) 0.004(6) 0.001(5) -0.015(5) Si7 0.090(2) 0.0391(11) 0.0478(13) -0.0096(9) 0.0147(13) -0.0147(13) C44 0.103(7) 0.072(6) 0.115(8) -0.048(5) -0.027(6) 0.030(5) C45 0.179(10) 0.067(6) 0.141(9) 0.016(6) -0.042(9) -0.046(8) C46 0.099(8) 0.059(6) 0.086(7) -0.006(5) -0.026(6) -0.025(5) Si8 0.0509(14) 0.0483(14) 0.051(2) 0.0095(15) 0.0198(17) -0.0106(10) C47 0.150(11) 0.077(7) 0.065(6) 0.014(5) 0.063(7) 0.023(7) C48 0.164(14) 0.053(7) 0.059(6) 0.023(5) 0.045(7) 0.029(7) C49 0.055(5) 0.217(16) 0.088(8) 0.054(9) 0.023(5) -0.031(7) C50 0.057(2) 0.045(2) 0.049(2) -0.0019(16) -0.0037(17) 0.0035(16) C51 0.069(3) 0.050(2) 0.059(2) 0.0042(18) -0.002(2) 0.0115(19) C52 0.051(2) 0.087(3) 0.106(4) 0.019(3) 0.007(2) 0.009(2) C53 0.123(4) 0.058(3) 0.064(3) -0.005(2) -0.039(3) 0.005(3) C54 0.0487(19) 0.0395(18) 0.055(2) 0.0097(15) 0.0083(16) -0.0053(15) Si9 0.055(2) 0.056(2) 0.0622(16) 0.0205(16) 0.0274(15) 0.0099(14) C55 0.117(7) 0.213(11) 0.118(8) 0.045(8) 0.037(7) -0.023(8) C56 0.062(6) 0.218(12) 0.133(8) 0.048(9) 0.042(5) -0.027(8) C57 0.108(7) 0.209(12) 0.147(9) 0.116(8) 0.065(7) 0.021(9) Si10 0.0547(15) 0.0318(12) 0.0346(13) 0.0046(10) 0.0063(11) -0.0032(9) C58 0.099(10) 0.053(5) 0.059(6) 0.002(4) 0.049(7) 0.005(5) C59 0.070(7) 0.088(9) 0.064(9) -0.020(8) -0.009(8) -0.023(6) C60 0.054(5) 0.040(4) 0.072(5) -0.001(3) 0.010(4) 0.009(3) C61 0.189(12) 0.199(13) 0.114(8) 0.050(9) 0.085(9) 0.035(10) C62 0.213(11) 0.187(11) 0.085(7) 0.043(8) 0.086(8) 0.050(9) C63 0.238(11) 0.193(11) 0.079(7) 0.038(8) 0.088(8) 0.063(9) C64 0.277(12) 0.184(12) 0.105(10) 0.026(8) 0.059(9) 0.071(10) C65 0.312(14) 0.191(13) 0.129(11) 0.016(9) 0.041(11) 0.081(12) C66 0.331(17) 0.207(15) 0.163(13) 0.013(12) 0.022(13) 0.071(15) C67 0.116(12) 0.103(12) 0.064(8) -0.020(8) 0.004(8) 0.033(10) C68 0.150(14) 0.104(11) 0.132(13) -0.032(10) 0.016(11) 0.030(10) C69 0.063(7) 0.122(11) 0.066(8) -0.047(7) 0.014(6) 0.020(7) C70 0.049(6) 0.049(7) 0.032(6) 0.003(4) 0.020(5) 0.013(5) C71 0.22(2) 0.070(9) 0.092(11) -0.036(8) 0.085(14) -0.039(12) C72 0.067(7) 0.106(12) 0.062(8) -0.034(8) 0.023(6) -0.009(7) C73 0.061(8) 0.161(16) 0.098(13) -0.047(11) 0.015(8) -0.003(9) C74 0.044(8) 0.031(13) 0.074(14) 0.001(8) -0.015(7) -0.012(6) Si11 0.082(2) 0.0397(14) 0.118(3) -0.0149(15) 0.059(2) -0.0138(14) C75 0.145(10) 0.062(6) 0.126(8) -0.046(6) -0.021(9) 0.028(7) C76 0.124(11) 0.066(8) 0.096(9) -0.045(7) -0.027(8) 0.016(7) C77 0.144(9) 0.104(8) 0.144(9) -0.021(7) -0.008(8) -0.025(7) Si12 0.0390(17) 0.105(5) 0.060(3) 0.030(3) 0.023(2) 0.009(2) C78 0.078(10) 0.094(17) 0.20(3) 0.091(16) 0.055(13) 0.016(10) C79 0.082(9) 0.25(2) 0.066(9) -0.044(11) 0.041(7) -0.053(11) C80 0.055(5) 0.068(6) 0.064(6) 0.017(5) 0.024(5) 0.014(4) Si13 0.055(3) 0.073(4) 0.094(4) 0.044(3) 0.024(2) -0.006(3) C81 0.033(4) 0.201(10) 0.065(6) 0.046(6) 0.023(4) -0.002(6) C82 0.084(8) 0.173(12) 0.168(10) 0.096(10) -0.008(8) -0.073(9) C83 0.063(6) 0.203(12) 0.093(8) 0.083(8) 0.012(6) -0.012(8) Si14 0.053(2) 0.044(3) 0.121(5) -0.031(3) -0.003(4) 0.0038(19) C84 0.054(7) 0.058(7) 0.073(12) -0.017(8) 0.004(9) 0.003(5) C85 0.052(7) 0.20(2) 0.16(2) -0.142(17) 0.030(11) -0.017(12) C86 0.078(10) 0.048(7) 0.39(4) -0.063(13) -0.013(15) 0.012(7) 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' 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 C3 Si1 C4 51.33(17) C3 Si1 C13 126.55(18) C4 Si1 C13 130.25(15) C3 Si1 C1 107.51(17) C4 Si1 C1 105.74(18) C13 Si1 C1 117.92(17) C3 Si1 Si2 44.67(12) C4 Si1 Si2 44.92(11) C13 Si1 Si2 170.98(13) C1 Si1 Si2 70.47(13) C2 C1 C5 122.0(4) C2 C1 Si1 109.6(3) C5 C1 Si1 128.4(3) C1 C2 C7 121.6(4) C1 C2 Si2 110.0(3) C7 C2 Si2 128.4(3) C3 Si2 C4 51.51(17) C3 Si2 C37 127.10(16) C4 Si2 C37 131.31(15) C3 Si2 C2 106.87(19) C4 Si2 C2 105.79(17) C37 Si2 C2 117.17(16) C3 Si2 Si1 44.91(12) C4 Si2 Si1 45.05(11) C37 Si2 Si1 171.92(11) C2 Si2 Si1 69.95(13) C9 C3 C4 127.0(3) C9 C3 Si2 136.0(3) C4 C3 Si2 64.51(19) C9 C3 Si1 133.6(3) C4 C3 Si1 64.5(2) Si2 C3 Si1 90.42(18) C11 C4 C3 127.0(4) C11 C4 Si2 134.1(3) C3 C4 Si2 63.99(18) C11 C4 Si1 135.9(3) C3 C4 Si1 64.18(18) Si2 C4 Si1 90.02(15) C67 C5 C1 114.3(9) C6 C5 C1 122.2(5) C8 C7 C2 121.7(5) C2 C7 C68 105.8(7) C69 C9 C3 110.3(6) C10 C9 C3 120.4(4) C4 C11 C70 109.6(5) C4 C11 C12 113.4(5) C14 C13 C18 118.2(3) C14 C13 Si1 120.3(3) C18 C13 Si1 120.4(3) C15 C14 C13 120.0(3) C15 C14 C19 117.0(3) C13 C14 C19 122.8(3) C16 C15 C14 122.5(3) C17 C16 C15 117.1(3) C17 C16 C26 123.2(3) C15 C16 C26 119.5(3) C16 C17 C18 122.9(4) C17 C18 C13 118.9(3) C17 C18 C30 116.9(4) C13 C18 C30 124.0(3) C14 C19 Si4 115.2(2) C14 C19 Si3 109.4(2) Si4 C19 Si3 117.4(2) C22 Si3 C20 108.4(3) C22 Si3 C21 108.1(3) C20 Si3 C21 107.0(2) C22 Si3 C19 109.8(2) C20 Si3 C19 109.55(19) C21 Si3 C19 113.8(2) C73 Si4 C71 114.8(10) C73 Si4 C72 113.6(7) C71 Si4 C72 105.0(7) C73 Si4 C19 103.4(5) C71 Si4 C19 112.8(5) C23 Si4 C19 115.1(2) C72 Si4 C19 107.2(4) C23 Si4 C24 108.2(4) C19 Si4 C24 111.1(3) C23 Si4 C25 105.5(5) C19 Si4 C25 113.4(4) C24 Si4 C25 102.7(4) C29 C26 C16 112.6(3) C29 C26 C27 109.3(3) C16 C26 C27 109.8(3) C29 C26 C28 108.2(3) C16 C26 C28 107.8(3) C27 C26 C28 109.0(4) C18 C30 Si6 117.9(3) C18 C30 Si5 110.3(3) Si6 C30 Si5 111.2(2) C32 Si5 C31 104.5(3) C32 Si5 C33 107.5(3) C31 Si5 C33 109.2(3) C32 Si5 C30 113.9(3) C31 Si5 C30 111.6(2) C33 Si5 C30 109.9(3) C36 Si6 C34 106.3(5) C36 Si6 C30 111.8(3) C34 Si6 C30 113.7(3) C36 Si6 C35 107.4(4) C34 Si6 C35 108.1(3) C30 Si6 C35 109.2(3) C38 C37 C42 117.4(3) C38 C37 Si2 120.8(2) C42 C37 Si2 119.6(2) C39 C38 C37 119.6(3) C39 C38 C74 117.9(11) C37 C38 C74 121.6(11) C39 C38 C43 116.9(10) C37 C38 C43 123.5(10) C40 C39 C38 122.9(3) C41 C40 C39 117.0(3) C41 C40 C50 122.9(3) C39 C40 C50 120.1(3) C40 C41 C42 123.0(3) C41 C42 C37 119.3(3) C41 C42 C54 117.5(3) C37 C42 C54 123.1(3) C38 C43 Si8 104.7(19) C38 C43 Si7 116.9(14) Si8 C43 Si7 122.4(15) C44 Si7 C46 113.9(7) C44 Si7 C43 116.0(10) C46 Si7 C43 110.3(10) C44 Si7 C45 110.8(7) C46 Si7 C45 100.0(6) C43 Si7 C45 104.1(9) C43 Si8 C47 114.3(10) C43 Si8 C49 110.1(9) C47 Si8 C49 103.1(8) C43 Si8 C48 112.5(11) C47 Si8 C48 113.1(6) C49 Si8 C48 102.7(8) C40 C50 C53 109.2(3) C40 C50 C52 109.9(3) C53 C50 C52 109.3(4) C40 C50 C51 112.2(3) C53 C50 C51 107.9(4) C52 C50 C51 108.3(4) C42 C54 Si14 112.9(4) C42 C54 Si9 116.5(3) C42 C54 Si13 113.5(4) Si14 C54 Si13 114.7(3) C42 C54 Si10 108.4(3) Si9 C54 Si10 113.9(3) C57 Si9 C56 122.2(8) C57 Si9 C54 121.1(5) C56 Si9 C54 108.2(6) C57 Si9 C55 93.7(9) C56 Si9 C55 103.2(8) C54 Si9 C55 103.0(5) C58 Si10 C59 103.8(7) C58 Si10 C60 103.7(6) C59 Si10 C60 114.7(7) C58 Si10 C54 111.2(5) C59 Si10 C54 110.6(7) C60 Si10 C54 112.3(3) C63 C62 C61 111.7(9) C64 C63 C62 118.8(9) C63 C64 C65 118.8(11) C64 C65 C66 114.3(10) C38 C74 Si11 115.8(19) C38 C74 Si12 113(2) Si11 C74 Si12 106.5(14) C75 Si11 C77 106.8(8) C75 Si11 C74 111.5(10) C77 Si11 C74 121.9(11) C75 Si11 C76 114.1(8) C77 Si11 C76 92.5(8) C74 Si11 C76 108.8(10) C78 Si12 C79 97.7(12) C78 Si12 C80 113.4(9) C79 Si12 C80 110.0(8) C78 Si12 C74 112.6(13) C79 Si12 C74 104.7(11) C80 Si12 C74 116.4(9) C81 Si13 C83 107.5(9) C81 Si13 C54 116.4(5) C83 Si13 C54 109.6(6) C81 Si13 C82 108.9(9) C83 Si13 C82 109.8(8) C54 Si13 C82 104.5(7) C54 Si14 C86 116.8(9) C54 Si14 C84 111.1(7) C86 Si14 C84 97.9(8) C54 Si14 C85 109.2(7) C86 Si14 C85 109.7(11) C84 Si14 C85 111.7(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si1 C3 1.860(4) Si1 C4 1.865(4) Si1 C13 1.879(4) Si1 C1 1.882(4) Si1 Si2 2.6349(14) C1 C2 1.358(6) C1 C5 1.528(6) C2 C7 1.525(6) C2 Si2 1.890(4) Si2 C3 1.853(4) Si2 C4 1.861(3) Si2 C37 1.869(3) C3 C9 1.513(6) C3 C4 1.613(5) C4 C11 1.512(5) C5 C67 1.307(16) C5 C6 1.424(9) C7 C8 1.422(8) C7 C68 1.813(18) C9 C69 1.414(12) C9 C10 1.498(7) C11 C70 1.571(10) C11 C12 1.588(9) C13 C14 1.413(5) C13 C18 1.424(5) C14 C15 1.394(5) C14 C19 1.520(5) C15 C16 1.391(5) C16 C17 1.390(5) C16 C26 1.530(5) C17 C18 1.405(5) C18 C30 1.529(6) C19 Si4 1.899(4) C19 Si3 1.903(3) Si3 C22 1.851(5) Si3 C20 1.860(4) Si3 C21 1.880(5) Si4 C73 1.798(14) Si4 C71 1.806(16) Si4 C23 1.860(8) Si4 C72 1.895(11) Si4 C24 1.906(7) Si4 C25 1.930(9) C26 C29 1.517(5) C26 C27 1.534(5) C26 C28 1.550(6) C30 Si6 1.890(4) C30 Si5 1.921(5) Si5 C32 1.854(6) Si5 C31 1.857(6) Si5 C33 1.878(5) Si6 C36 1.817(8) Si6 C34 1.858(7) Si6 C35 1.897(7) C37 C38 1.423(5) C37 C42 1.425(4) C38 C39 1.391(5) C38 C74 1.44(3) C38 C43 1.59(3) C39 C40 1.384(5) C40 C41 1.381(5) C40 C50 1.527(5) C41 C42 1.396(5) C42 C54 1.515(5) C43 Si8 1.79(3) C43 Si7 1.87(3) Si7 C44 1.757(13) Si7 C46 1.852(15) Si7 C45 1.945(14) Si8 C47 1.869(11) Si8 C49 1.884(11) Si8 C48 1.956(18) C50 C53 1.528(6) C50 C52 1.530(6) C50 C51 1.538(5) C54 Si14 1.772(8) C54 Si9 1.834(7) C54 Si13 1.993(8) C54 Si10 2.003(7) Si9 C57 1.731(14) Si9 C56 1.756(13) Si9 C55 2.007(18) Si10 C58 1.820(11) Si10 C59 1.90(2) Si10 C60 1.949(9) C61 C62 1.540(9) C62 C63 1.511(10) C63 C64 1.465(9) C64 C65 1.502(10) C65 C66 1.521(10) C74 Si11 1.98(4) C74 Si12 2.02(4) Si11 C75 1.820(13) Si11 C77 1.878(18) Si11 C76 1.99(2) Si12 C78 1.73(2) Si12 C79 1.785(15) Si12 C80 1.836(11) Si13 C81 1.734(14) Si13 C83 1.894(15) Si13 C82 2.004(19) Si14 C86 1.786(19) Si14 C84 1.81(2) Si14 C85 1.84(2) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C3 Si1 C1 C2 -24.2(4) C4 Si1 C1 C2 29.5(4) C13 Si1 C1 C2 -175.1(3) Si2 Si1 C1 C2 1.2(3) C3 Si1 C1 C5 156.5(5) C4 Si1 C1 C5 -149.7(5) C13 Si1 C1 C5 5.6(6) Si2 Si1 C1 C5 -178.0(5) C5 C1 C2 C7 -2.1(8) Si1 C1 C2 C7 178.6(5) C5 C1 C2 Si2 177.6(4) Si1 C1 C2 Si2 -1.7(4) C1 C2 Si2 C3 27.3(4) C7 C2 Si2 C3 -153.1(5) C1 C2 Si2 C4 -26.6(4) C7 C2 Si2 C4 153.1(5) C1 C2 Si2 C37 177.1(3) C7 C2 Si2 C37 -3.3(6) C1 C2 Si2 Si1 1.2(3) C7 C2 Si2 Si1 -179.1(6) C4 Si2 C3 C9 -117.7(5) C37 Si2 C3 C9 -0.6(5) C2 Si2 C3 C9 145.2(4) Si1 Si2 C3 C9 -179.0(5) C37 Si2 C3 C4 117.1(2) C2 Si2 C3 C4 -97.0(2) Si1 Si2 C3 C4 -61.27(19) C4 Si2 C3 Si1 61.27(19) C37 Si2 C3 Si1 178.40(14) C2 Si2 C3 Si1 -35.7(2) C4 Si1 C3 C9 117.8(4) C13 Si1 C3 C9 1.9(5) C1 Si1 C3 C9 -145.8(4) Si2 Si1 C3 C9 179.0(5) C13 Si1 C3 C4 -115.9(2) C1 Si1 C3 C4 96.4(2) Si2 Si1 C3 C4 61.29(18) C4 Si1 C3 Si2 -61.29(18) C13 Si1 C3 Si2 -177.19(15) C1 Si1 C3 Si2 35.1(2) C9 C3 C4 C11 2.6(6) Si2 C3 C4 C11 -127.0(4) Si1 C3 C4 C11 129.3(4) C9 C3 C4 Si2 129.7(4) Si1 C3 C4 Si2 -103.68(15) C9 C3 C4 Si1 -126.7(4) Si2 C3 C4 Si1 103.68(15) C3 Si2 C4 C11 117.3(5) C37 Si2 C4 C11 8.2(6) C2 Si2 C4 C11 -143.5(5) Si1 Si2 C4 C11 178.3(6) C37 Si2 C4 C3 -109.1(2) C2 Si2 C4 C3 99.2(2) Si1 Si2 C4 C3 61.00(18) C3 Si2 C4 Si1 -61.00(18) C37 Si2 C4 Si1 -170.10(15) C2 Si2 C4 Si1 38.2(2) C3 Si1 C4 C11 -117.4(5) C13 Si1 C4 C11 -8.6(6) C1 Si1 C4 C11 142.5(5) Si2 Si1 C4 C11 -178.3(6) C13 Si1 C4 C3 108.8(3) C1 Si1 C4 C3 -100.1(2) Si2 Si1 C4 C3 -60.83(18) C3 Si1 C4 Si2 60.83(18) C13 Si1 C4 Si2 169.62(19) C1 Si1 C4 Si2 -39.2(2) C2 C1 C5 C67 -73.1(9) Si1 C1 C5 C67 106.1(9) C2 C1 C5 C6 -176.5(7) Si1 C1 C5 C6 2.7(10) C1 C2 C7 C8 -171.9(8) Si2 C2 C7 C8 8.5(11) C1 C2 C7 C68 82.8(8) Si2 C2 C7 C68 -96.8(7) C4 C3 C9 C69 -38.9(8) Si2 C3 C9 C69 51.3(8) Si1 C3 C9 C69 -127.3(7) C4 C3 C9 C10 50.4(6) Si2 C3 C9 C10 140.6(4) Si1 C3 C9 C10 -38.0(6) C3 C4 C11 C70 49.9(7) Si2 C4 C11 C70 -38.0(7) Si1 C4 C11 C70 139.5(6) C3 C4 C11 C12 175.5(4) Si2 C4 C11 C12 87.5(5) Si1 C4 C11 C12 -94.9(5) C3 Si1 C13 C14 126.3(3) C4 Si1 C13 C14 59.4(4) C1 Si1 C13 C14 -88.9(3) C3 Si1 C13 C18 -66.2(3) C4 Si1 C13 C18 -133.2(3) C1 Si1 C13 C18 78.5(4) C18 C13 C14 C15 -7.0(5) Si1 C13 C14 C15 160.7(3) C18 C13 C14 C19 168.2(3) Si1 C13 C14 C19 -24.1(5) C13 C14 C15 C16 2.1(5) C19 C14 C15 C16 -173.4(3) C14 C15 C16 C17 2.7(5) C14 C15 C16 C26 178.0(3) C15 C16 C17 C18 -2.6(6) C26 C16 C17 C18 -177.7(4) C16 C17 C18 C13 -2.3(6) C16 C17 C18 C30 172.2(4) C14 C13 C18 C17 7.0(5) Si1 C13 C18 C17 -160.6(3) C14 C13 C18 C30 -167.1(4) Si1 C13 C18 C30 25.3(5) C15 C14 C19 Si4 -71.4(4) C13 C14 C19 Si4 113.3(3) C15 C14 C19 Si3 63.5(4) C13 C14 C19 Si3 -111.9(3) C14 C19 Si4 C73 -113.7(8) Si3 C19 Si4 C73 115.2(8) C14 C19 Si4 C71 121.7(9) Si3 C19 Si4 C71 -9.4(9) C14 C19 Si4 C23 42.1(5) Si3 C19 Si4 C23 -89.0(4) C14 C19 Si4 C72 6.6(6) Si3 C19 Si4 C72 -124.5(6) C14 C19 Si4 C24 -81.3(4) Si3 C19 Si4 C24 147.6(4) C14 C19 Si4 C25 163.7(4) Si3 C19 Si4 C25 32.5(4) C17 C16 C26 C29 -10.0(5) C15 C16 C26 C29 175.1(4) C17 C16 C26 C27 -132.1(4) C15 C16 C26 C27 53.0(5) C17 C16 C26 C28 109.3(4) C15 C16 C26 C28 -65.6(4) C17 C18 C30 Si6 67.1(5) C13 C18 C30 Si6 -118.7(4) C17 C18 C30 Si5 -62.2(4) C13 C18 C30 Si5 112.0(4) C18 C30 Si6 C36 64.6(5) Si5 C30 Si6 C36 -166.5(4) C18 C30 Si6 C34 -55.8(5) Si5 C30 Si6 C34 73.1(4) C18 C30 Si6 C35 -176.6(3) Si5 C30 Si6 C35 -47.8(3) C3 Si2 C37 C38 -139.0(3) C4 Si2 C37 C38 -71.0(3) C2 Si2 C37 C38 78.1(3) C3 Si2 C37 C42 58.1(3) C4 Si2 C37 C42 126.2(3) C2 Si2 C37 C42 -84.7(3) C42 C37 C38 C39 8.1(5) Si2 C37 C38 C39 -155.1(3) C42 C37 C38 C74 -161.2(19) Si2 C37 C38 C74 35.5(19) C42 C37 C38 C43 -172.4(14) Si2 C37 C38 C43 24.4(14) C37 C38 C39 C40 -1.1(5) C74 C38 C39 C40 168.6(18) C43 C38 C39 C40 179.3(13) C38 C39 C40 C41 -5.7(5) C38 C39 C40 C50 175.1(3) C39 C40 C41 C42 5.5(5) C50 C40 C41 C42 -175.4(3) C40 C41 C42 C37 1.5(5) C40 C41 C42 C54 -175.5(3) C38 C37 C42 C41 -8.3(5) Si2 C37 C42 C41 155.1(3) C38 C37 C42 C54 168.6(3) Si2 C37 C42 C54 -28.0(4) C39 C38 C43 Si8 -69.0(14) C37 C38 C43 Si8 111.4(12) C39 C38 C43 Si7 69.9(19) C37 C38 C43 Si7 -109.6(14) C38 C43 Si7 C44 77.5(18) Si8 C43 Si7 C44 -151.3(13) C38 C43 Si7 C46 -54.0(19) Si8 C43 Si7 C46 77.3(16) C38 C43 Si7 C45 -160.4(15) Si8 C43 Si7 C45 -29.2(18) C38 C43 Si8 C47 -25.7(16) Si7 C43 Si8 C47 -161.8(12) C38 C43 Si8 C49 89.7(14) Si7 C43 Si8 C49 -46.4(18) C38 C43 Si8 C48 -156.5(11) Si7 C43 Si8 C48 67.5(18) C41 C40 C50 C53 123.6(4) C39 C40 C50 C53 -57.3(5) C41 C40 C50 C52 -116.5(4) C39 C40 C50 C52 62.6(5) C41 C40 C50 C51 4.0(5) C39 C40 C50 C51 -176.9(3) C41 C42 C54 Si14 56.8(4) C37 C42 C54 Si14 -120.1(4) C41 C42 C54 Si9 -60.5(4) C37 C42 C54 Si9 122.6(3) C41 C42 C54 Si13 -76.0(4) C37 C42 C54 Si13 107.1(4) C41 C42 C54 Si10 69.6(4) C37 C42 C54 Si10 -107.3(3) C42 C54 Si9 C57 66.5(10) Si10 C54 Si9 C57 -60.9(10) C42 C54 Si9 C56 -144.9(7) Si10 C54 Si9 C56 87.7(8) C42 C54 Si9 C55 -36.1(6) Si10 C54 Si9 C55 -163.4(5) C61 C62 C63 C64 -171.8(13) C62 C63 C64 C65 -124(2) C63 C64 C65 C66 -140(2) C39 C38 C74 Si11 56(2) C37 C38 C74 Si11 -134.6(11) C39 C38 C74 Si12 -67.6(19) C37 C38 C74 Si12 101.9(14) C42 C54 Si14 C86 -87.7(8) Si13 C54 Si14 C86 44.5(9) C42 C54 Si14 C84 161.2(7) Si13 C54 Si14 C84 -66.6(8) C42 C54 Si14 C85 37.5(8) Si13 C54 Si14 C85 169.6(8)