#------------------------------------------------------------------------------ #$Date: 2019-05-18 05:06:08 +0300 (Sat, 18 May 2019) $ #$Revision: 215291 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700015.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_7700015 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 O2 Si10' _chemical_formula_sum 'C60 H118 O2 Si10' _chemical_formula_weight 1152.44 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc21yfhy _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 75.400(3) _cell_angle_beta 86.427(4) _cell_angle_gamma 69.949(4) _cell_formula_units_Z 4 _cell_length_a 17.4581(11) _cell_length_b 19.3720(4) _cell_length_c 23.8816(10) _cell_measurement_reflns_used 32323 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 25.5 _cell_measurement_theta_min 0.970 _cell_volume 7339.6(6) _computing_cell_refinement Rapid _computing_data_collection Rapid _computing_data_reduction Rapid _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 'SHELXS-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 90(2) _diffrn_detector_area_resol_mean 29 _diffrn_measured_fraction_theta_full 0.956 _diffrn_measured_fraction_theta_max 0.956 _diffrn_measurement_device_type 'Rigaku Saturn 724' _diffrn_measurement_method 'Oscillation Photograph' _diffrn_radiation_monochromator 'Si(111) Channel Cut' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.78255 _diffrn_reflns_av_R_equivalents 0.1596 _diffrn_reflns_av_unetI/netI 0.2839 _diffrn_reflns_Laue_measured_fraction_full 0.956 _diffrn_reflns_Laue_measured_fraction_max 0.956 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 32323 _diffrn_reflns_point_group_measured_fraction_full 0.956 _diffrn_reflns_point_group_measured_fraction_max 0.956 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 25.500 _diffrn_reflns_theta_min 0.970 _diffrn_source 'synchrotron radiation SPring-8 BL40XU' _exptl_absorpt_coefficient_mu 0.274 _exptl_absorpt_correction_T_max 0.998 _exptl_absorpt_correction_T_min 0.996 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (T.Higashi, 2001)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.043 _exptl_crystal_description block _exptl_crystal_F_000 2536 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.010 _exptl_crystal_size_min 0.010 _refine_diff_density_max 1.312 _refine_diff_density_min -0.758 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.234 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1267 _refine_ls_number_reflns 19593 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.234 _refine_ls_R_factor_all 0.2981 _refine_ls_R_factor_gt 0.1639 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3802 _refine_ls_wR_factor_ref 0.5098 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7451 _reflns_number_total 19593 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01322a2.cif _cod_data_source_block compound5 _cod_database_code 7700015 _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 0.996 _shelx_estimated_absorpt_t_max 0.998 _shelx_res_file ; DIBZO.res created by SHELXL-2014/7 TITL DIBZO_a.res in P-1 REM Yadorkari-X generated CELL 0.78255 17.4581 19.3720 23.8816 75.4000 86.4270 69.9490 ZERR 4.0 0.0011 0.0004 0.0010 0.0030 0.0040 0.0040 LATT 1 REM SPGR P-1 triclinic SFAC C H Si O UNIT 240 472 40 8 SIZE 0.02 0.01 0.01 TEMP -183.0 L.S. 10 FMAP 2 PLAN -20 ACTA CONF LIST 4 BOND $H OMIT -10.000000 51.000000 WGHT 0.200000 FVAR 2.32719 SI01 3 0.266305 0.402209 0.912139 11.00000 0.05044 0.04367 = 0.05303 -0.01066 0.01169 -0.02144 SI02 3 0.138545 1.158305 0.312886 11.00000 0.06686 0.04223 = 0.03815 -0.00458 0.00583 -0.01522 SI03 3 0.264981 0.892999 0.408475 11.00000 0.04675 0.04291 = 0.05214 -0.01058 0.00466 -0.01969 SI04 3 0.241986 0.733548 0.408220 11.00000 0.05181 0.04610 = 0.05958 -0.01945 0.01995 -0.02477 SI05 3 0.141514 0.666476 0.810977 11.00000 0.05969 0.04991 = 0.04601 -0.00238 0.00523 -0.01797 SI06 3 0.247412 0.241505 0.915527 11.00000 0.05619 0.04781 = 0.06668 -0.01848 0.02206 -0.02457 SI07 3 0.149007 0.783478 0.248408 11.00000 0.08146 0.05615 = 0.04047 -0.00086 0.00152 -0.02374 SI08 3 0.333042 1.090858 0.309215 11.00000 0.07159 0.05338 = 0.06806 -0.00880 0.02153 -0.03221 SI09 3 0.105715 0.077530 1.034419 11.00000 0.08564 0.07774 = 0.06228 -0.03145 0.03568 -0.05773 SI0A 3 0.334598 0.584006 0.796761 11.00000 0.06289 0.07053 = 0.06193 0.00085 0.01851 -0.03041 SI0B 3 0.391752 0.388984 1.093023 11.00000 0.06564 0.07240 = 0.06184 0.00021 0.00494 -0.03162 SI0C 3 0.122156 0.559024 0.541046 11.00000 0.08274 0.08838 = 0.05422 -0.02135 0.02724 -0.05763 SI0D 3 0.217205 0.871602 0.589770 11.00000 0.07553 0.07568 = 0.04447 -0.00965 0.01816 -0.03798 SI0E 3 0.295409 -0.012636 1.042136 11.00000 0.08245 0.05321 = 0.07348 0.00735 -0.00441 -0.03427 SI0F 3 0.309552 0.470331 0.524756 11.00000 0.08335 0.06206 = 0.06865 0.01516 -0.01484 -0.03745 SI0G 3 0.402655 0.869397 0.584794 11.00000 0.07454 0.08621 = 0.05882 0.00134 0.00617 -0.03732 SI0H 3 0.343649 0.681773 0.263536 11.00000 0.08236 0.05884 = 0.06621 0.00133 0.03053 -0.01572 SI0I 3 0.181460 0.285030 0.751167 11.00000 0.16034 0.05490 = 0.04130 -0.00611 0.01175 -0.04097 SI0J 3 0.201152 0.417655 1.092070 11.00000 0.08049 0.14362 = 0.05490 0.00568 0.01714 -0.05788 SI0K 3 0.374946 0.182230 0.781576 11.00000 0.12659 0.06735 = 0.09945 -0.01820 0.06933 -0.03961 O1 4 0.284117 0.914305 0.337123 11.00000 0.07551 0.04815 = 0.04790 -0.00717 0.00625 -0.02775 AFIX 83 H68 2 0.280729 0.880438 0.322299 11.00000 -1.50000 AFIX 0 O2 4 0.291792 0.416445 0.842653 11.00000 0.08037 0.05341 = 0.04091 -0.01226 0.01762 -0.02872 AFIX 83 H235 2 0.293765 0.378924 0.830326 11.00000 -1.50000 AFIX 0 O3 4 0.272920 0.267664 0.845217 11.00000 0.10047 0.05404 = 0.06146 -0.01466 0.04575 -0.03106 O4 4 0.256152 0.762965 0.335825 11.00000 0.06960 0.05458 = 0.06185 -0.00795 0.02293 -0.02293 C00P 1 0.235838 1.078658 0.338938 11.00000 0.04649 0.04077 = 0.04804 -0.00297 0.01606 -0.01708 AFIX 13 H116 2 0.231894 1.034922 0.325711 11.00000 -1.20000 AFIX 0 C00Q 1 0.267151 0.488263 0.939276 11.00000 0.02620 0.03094 = 0.05295 -0.00539 0.01771 -0.01086 C00R 1 0.235476 0.152373 0.904784 11.00000 0.04668 0.02698 = 0.05058 -0.00865 0.02671 -0.01298 C00S 1 0.214058 0.091964 0.940547 11.00000 0.05571 0.03476 = 0.04207 -0.00674 0.02062 -0.00895 C00T 1 0.156009 0.323206 0.920830 11.00000 0.03031 0.04993 = 0.03162 -0.00821 0.00312 -0.01291 C00U 1 0.224363 0.646203 0.398685 11.00000 0.06407 0.04565 = 0.02407 -0.01463 0.02725 -0.01920 C00V 1 0.163094 0.391553 0.913679 11.00000 0.05509 0.03036 = 0.03257 -0.00222 0.00447 -0.01467 C00W 1 0.237826 0.581057 0.835485 11.00000 0.04466 0.03791 = 0.04404 0.00404 0.00247 -0.01361 AFIX 13 H117 2 0.226602 0.537421 0.826946 11.00000 -1.20000 AFIX 0 C00X 1 0.207999 0.582131 0.435135 11.00000 0.04843 0.04780 = 0.02719 0.00429 0.01645 -0.01241 C00Y 1 0.255298 0.558778 0.900889 11.00000 0.03832 0.05083 = 0.05627 -0.02104 0.00969 -0.03161 C00Z 1 0.161936 0.880456 0.415177 11.00000 0.05366 0.04233 = 0.03489 -0.01488 0.00978 -0.01845 C010 1 0.249180 1.050022 0.405027 11.00000 0.05820 0.03531 = 0.05880 -0.01409 -0.00057 -0.02541 C011 1 0.223085 0.651579 0.339116 11.00000 0.05124 0.04286 = 0.05671 -0.00634 0.02074 -0.02425 C012 1 0.265924 0.975806 0.437934 11.00000 0.05668 0.02853 = 0.03994 -0.00894 0.01232 -0.00961 C013 1 0.242192 0.155784 0.845860 11.00000 0.08858 0.05267 = 0.04804 -0.02222 0.03655 -0.03185 C014 1 0.151839 0.812382 0.422529 11.00000 0.03827 0.03728 = 0.05569 -0.01077 -0.00396 -0.00733 C015 1 0.070096 0.314260 0.925275 11.00000 0.06837 0.05614 = 0.06026 -0.02368 0.02220 -0.03309 AFIX 23 H168 2 0.030858 0.358431 0.898819 11.00000 -1.20000 H169 2 0.073136 0.268067 0.913292 11.00000 -1.20000 AFIX 0 C016 1 0.239131 1.111205 0.433241 11.00000 0.06145 0.02194 = 0.07319 0.00780 -0.00007 -0.00444 AFIX 43 H1 2 0.227217 1.161698 0.410449 11.00000 -1.20000 AFIX 0 C017 1 0.278451 0.962091 0.500144 11.00000 0.05132 0.05552 = 0.05038 -0.00072 0.00462 -0.02058 C018 1 0.200098 0.038575 0.914660 11.00000 0.05499 0.03139 = 0.07599 -0.00281 0.02974 -0.02358 AFIX 43 H188 2 0.187791 -0.002891 0.939328 11.00000 -1.20000 AFIX 0 C019 1 0.282041 0.482306 0.998956 11.00000 0.04937 0.05539 = 0.03390 0.01553 -0.00125 -0.01896 C01A 1 0.087908 0.955266 0.405288 11.00000 0.04712 0.07198 = 0.04007 -0.02884 0.01401 -0.01825 AFIX 23 H2 2 0.043830 0.947290 0.431479 11.00000 -1.20000 H3 2 0.104391 0.995052 0.414950 11.00000 -1.20000 AFIX 0 C01B 1 0.201707 0.600632 0.317244 11.00000 0.07153 0.06278 = 0.03592 -0.01971 0.01908 -0.01989 AFIX 43 H69 2 0.200718 0.607132 0.276484 11.00000 -1.20000 AFIX 0 C01C 1 0.218002 0.563241 0.501697 11.00000 0.06279 0.03541 = 0.05739 -0.00003 0.00958 -0.02754 AFIX 13 H118 2 0.232739 0.604454 0.511454 11.00000 -1.20000 AFIX 0 C01D 1 0.210170 0.077434 1.005765 11.00000 0.05297 0.04485 = 0.05144 0.00338 0.02311 -0.02971 AFIX 13 H236 2 0.220328 0.120403 1.016301 11.00000 -1.20000 AFIX 0 C01E 1 0.280923 0.547494 1.016285 11.00000 0.07052 0.06331 = 0.07098 -0.03010 0.01897 -0.02953 AFIX 43 H119 2 0.288284 0.543043 1.056281 11.00000 -1.20000 AFIX 0 C01F 1 0.185704 0.532080 0.411556 11.00000 0.05956 0.03649 = 0.04832 0.00912 0.01540 -0.01450 AFIX 43 H70 2 0.173139 0.491439 0.437246 11.00000 -1.20000 AFIX 0 C01G 1 0.257710 0.620381 0.921069 11.00000 0.08357 0.05732 = 0.04108 0.00979 -0.01438 -0.00520 AFIX 43 H120 2 0.250605 0.667236 0.893593 11.00000 -1.20000 AFIX 0 C01H 1 0.088304 0.464635 0.902406 11.00000 0.06135 0.04968 = 0.06713 -0.00328 0.00562 -0.00619 AFIX 23 H170 2 0.042476 0.455597 0.926077 11.00000 -1.20000 H171 2 0.101560 0.505216 0.913541 11.00000 -1.20000 AFIX 0 C01I 1 0.067934 0.803158 0.433749 11.00000 0.03464 0.06723 = 0.07786 -0.01806 -0.00149 -0.02933 AFIX 23 H4 2 0.067516 0.757854 0.421905 11.00000 -1.20000 H5 2 0.025479 0.848060 0.410493 11.00000 -1.20000 AFIX 0 C01J 1 0.241424 0.716806 0.296044 11.00000 0.06599 0.03713 = 0.03955 -0.00906 0.01801 -0.01896 C01K 1 0.334012 0.733501 0.441451 11.00000 0.04900 0.04850 = 0.05129 0.00566 -0.01053 -0.02115 C01L 1 0.423771 0.504453 0.837252 11.00000 0.03833 0.09939 = 0.05604 -0.00276 -0.00625 -0.02482 AFIX 33 H121 2 0.414672 0.456183 0.841728 11.00000 -1.50000 H122 2 0.473581 0.503414 0.815633 11.00000 -1.50000 H123 2 0.429608 0.512238 0.875529 11.00000 -1.50000 AFIX 0 C01M 1 0.347201 0.799645 0.434922 11.00000 0.05632 0.03514 = 0.06928 -0.00757 0.00027 -0.02146 C01N 1 0.226447 0.103132 0.823420 11.00000 0.08307 0.05430 = 0.04358 -0.00913 0.02650 -0.02595 AFIX 43 H189 2 0.231483 0.107462 0.782949 11.00000 -1.20000 AFIX 0 C01O 1 0.056383 1.159408 0.364435 11.00000 0.05421 0.06022 = 0.05270 -0.00557 -0.00684 -0.01963 AFIX 33 H6 2 0.072867 1.165004 0.401066 11.00000 -1.50000 H7 2 0.007098 1.202027 0.348659 11.00000 -1.50000 H8 2 0.045165 1.111784 0.371201 11.00000 -1.50000 AFIX 0 C01P 1 0.267310 0.219391 0.806247 11.00000 0.07262 0.04689 = 0.04368 -0.02436 0.03106 -0.02572 C01Q 1 0.049040 0.794491 0.498708 11.00000 0.06208 0.10361 = 0.05654 -0.02778 0.01984 -0.04699 AFIX 33 H9 2 -0.004575 0.788626 0.505600 11.00000 -1.50000 H10 2 0.090827 0.749667 0.521560 11.00000 -1.50000 H11 2 0.048880 0.839681 0.510172 11.00000 -1.50000 AFIX 0 C01R 1 0.295595 0.411708 1.047046 11.00000 0.06748 0.07136 = 0.02124 -0.01236 0.00341 -0.03370 AFIX 13 H124 2 0.305171 0.368740 1.028441 11.00000 -1.20000 AFIX 0 C01S 1 0.304327 0.886329 0.543243 11.00000 0.04910 0.06263 = 0.01908 -0.00058 -0.00792 -0.02531 AFIX 13 H125 2 0.318746 0.847524 0.519992 11.00000 -1.20000 AFIX 0 C01T 1 0.181212 0.539140 0.353065 11.00000 0.07268 0.05251 = 0.05352 -0.00603 0.01911 -0.02445 C01U 1 0.106307 0.659715 0.743230 11.00000 0.09097 0.08324 = 0.02150 -0.00771 -0.00960 -0.02928 AFIX 33 H126 2 0.149089 0.659290 0.714598 11.00000 -1.50000 H127 2 0.093653 0.612841 0.749559 11.00000 -1.50000 H128 2 0.057183 0.703365 0.728977 11.00000 -1.50000 AFIX 0 C01V 1 0.397999 0.656546 0.469943 11.00000 0.05813 0.03872 = 0.06729 0.00289 0.00173 -0.01713 AFIX 23 H12 2 0.391593 0.616519 0.453724 11.00000 -1.20000 H13 2 0.453404 0.658754 0.461146 11.00000 -1.20000 AFIX 0 C01W 1 0.310612 1.153795 0.551475 11.00000 0.08190 0.08866 = 0.09814 -0.05432 0.01730 -0.04902 AFIX 33 H14 2 0.299996 1.195762 0.570053 11.00000 -1.50000 H15 2 0.329799 1.105500 0.580731 11.00000 -1.50000 H16 2 0.352407 1.155866 0.522355 11.00000 -1.50000 AFIX 0 C01X 1 0.119161 0.935887 0.552927 11.00000 0.06272 0.04174 = 0.06728 0.00905 0.02664 -0.00690 AFIX 33 H17 2 0.117180 0.928189 0.514101 11.00000 -1.50000 H18 2 0.073929 0.924900 0.575335 11.00000 -1.50000 H19 2 0.114481 0.988598 0.549844 11.00000 -1.50000 AFIX 0 C01Y 1 0.269290 1.022603 0.523100 11.00000 0.07994 0.05050 = 0.05341 -0.01632 -0.00111 -0.02762 AFIX 43 H20 2 0.279618 1.011861 0.563524 11.00000 -1.20000 AFIX 0 C01Z 1 0.055367 0.982306 0.342034 11.00000 0.07912 0.05295 = 0.06518 -0.01547 0.00028 -0.00900 AFIX 33 H21 2 0.008782 1.029533 0.337323 11.00000 -1.50000 H22 2 0.098591 0.991141 0.316052 11.00000 -1.50000 H23 2 0.038070 0.943410 0.332571 11.00000 -1.50000 AFIX 0 C020 1 0.106720 1.147802 0.244602 11.00000 0.08569 0.08012 = 0.03968 -0.03473 0.00428 -0.01996 AFIX 33 H24 2 0.150415 1.147155 0.216699 11.00000 -1.50000 H25 2 0.095407 1.100200 0.251590 11.00000 -1.50000 H26 2 0.057340 1.190443 0.229048 11.00000 -1.50000 AFIX 0 C021 1 0.269808 0.616491 0.978481 11.00000 0.09339 0.01182 = 0.07896 0.00072 0.01754 0.00320 C022 1 0.203230 0.043115 0.857420 11.00000 0.08046 0.05358 = 0.06470 -0.01296 0.02159 -0.02680 C023 1 0.063501 0.489304 0.838066 11.00000 0.08298 0.04696 = 0.05816 -0.00159 0.00229 -0.02036 AFIX 33 H172 2 0.015849 0.535869 0.830837 11.00000 -1.50000 H173 2 0.108864 0.498659 0.814853 11.00000 -1.50000 H174 2 0.049928 0.449163 0.827358 11.00000 -1.50000 AFIX 0 C024 1 0.193771 1.238827 0.483042 11.00000 0.06627 0.05655 = 0.10428 -0.03903 0.01169 -0.02597 AFIX 33 H27 2 0.143767 1.240759 0.465226 11.00000 -1.50000 H28 2 0.180407 1.277028 0.505635 11.00000 -1.50000 H29 2 0.231685 1.249156 0.452725 11.00000 -1.50000 AFIX 0 C025 1 0.246839 1.096284 0.493285 11.00000 0.06682 0.05895 = 0.05601 -0.00490 0.00273 -0.02360 C026 1 0.024102 0.133353 0.976739 11.00000 0.06155 AFIX 33 H190 2 0.035422 0.110609 0.943498 11.00000 -1.50000 H191 2 -0.029056 0.132740 0.992202 11.00000 -1.50000 H192 2 0.023396 0.185808 0.964446 11.00000 -1.50000 AFIX 0 C027 1 0.428951 0.315634 0.960113 11.00000 0.05285 0.06101 = 0.05773 0.00547 -0.00033 -0.02079 AFIX 23 H175 2 0.421062 0.367786 0.962813 11.00000 -1.20000 H176 2 0.451795 0.280377 0.997701 11.00000 -1.20000 AFIX 0 C028 1 0.147438 1.254527 0.297814 11.00000 0.06059 0.06092 = 0.07713 0.02209 -0.00285 -0.01186 AFIX 33 H30 2 0.190863 1.257441 0.270224 11.00000 -1.50000 H31 2 0.095611 1.292819 0.281365 11.00000 -1.50000 H32 2 0.160511 1.263859 0.333936 11.00000 -1.50000 AFIX 0 C029 1 0.032663 0.615637 0.492759 11.00000 0.07682 0.11285 = 0.05806 -0.04071 0.03279 -0.06079 AFIX 33 H71 2 0.034157 0.667021 0.477080 11.00000 -1.50000 H72 2 0.033402 0.591961 0.460892 11.00000 -1.50000 H73 2 -0.017234 0.618083 0.514588 11.00000 -1.50000 AFIX 0 C02A 1 0.055812 0.787389 0.287589 11.00000 0.09304 0.06203 = 0.05486 -0.01729 0.00105 -0.02971 AFIX 33 H74 2 0.058155 0.802746 0.323352 11.00000 -1.50000 H75 2 0.009030 0.824287 0.263475 11.00000 -1.50000 H76 2 0.049897 0.737247 0.297111 11.00000 -1.50000 AFIX 0 C02B 1 0.060371 0.667325 0.865830 11.00000 0.06745 0.05037 = 0.06361 -0.00557 0.00585 -0.02266 AFIX 33 H129 2 0.079654 0.670978 0.902289 11.00000 -1.50000 H130 2 0.011201 0.710983 0.851704 11.00000 -1.50000 H131 2 0.047670 0.620459 0.872285 11.00000 -1.50000 AFIX 0 C02C 1 0.388359 0.636568 0.535695 11.00000 0.09725 0.06359 = 0.08020 0.01176 -0.00343 -0.04059 AFIX 33 H33 2 0.429575 0.587523 0.552888 11.00000 -1.50000 H34 2 0.395536 0.675794 0.551826 11.00000 -1.50000 H35 2 0.333804 0.633613 0.544413 11.00000 -1.50000 AFIX 0 C02D 1 0.331744 0.244629 0.955199 11.00000 0.09272 0.03345 = 0.09098 0.01472 -0.01968 -0.02944 C02E 1 0.233373 1.160323 0.522775 11.00000 0.10164 0.04936 = 0.06752 -0.02892 -0.00577 -0.02828 C02F 1 0.040350 0.308541 0.987241 11.00000 0.06892 0.10251 = 0.12054 -0.03375 0.04686 -0.05286 AFIX 33 H177 2 -0.013537 0.302960 0.989322 11.00000 -1.50000 H178 2 0.078855 0.264389 1.013305 11.00000 -1.50000 H179 2 0.036646 0.354606 0.998855 11.00000 -1.50000 AFIX 0 C02G 1 0.184368 -0.015414 0.830929 11.00000 0.11106 0.02498 = 0.06817 -0.01492 0.01398 -0.02758 C02H 1 0.422622 1.004570 0.343434 11.00000 0.06046 0.08362 = 0.09080 -0.00806 0.02116 -0.01268 AFIX 33 H36 2 0.425177 1.000078 0.385132 11.00000 -1.50000 H37 2 0.415809 0.959041 0.336880 11.00000 -1.50000 H38 2 0.473241 1.009935 0.325999 11.00000 -1.50000 AFIX 0 C02I 1 0.476893 0.905764 0.539637 11.00000 0.06878 0.12772 = 0.06971 -0.01936 0.00397 -0.03956 AFIX 33 H39 2 0.451641 0.960367 0.523114 11.00000 -1.50000 H40 2 0.524766 0.896453 0.563515 11.00000 -1.50000 H41 2 0.493682 0.879780 0.508309 11.00000 -1.50000 AFIX 0 C02J 1 0.152044 0.763202 0.798018 11.00000 0.07405 0.05967 = 0.08270 0.00693 -0.00560 -0.00672 AFIX 33 H132 2 0.171020 0.768795 0.833849 11.00000 -1.50000 H133 2 0.191561 0.768409 0.767655 11.00000 -1.50000 H134 2 0.099006 0.802520 0.785834 11.00000 -1.50000 AFIX 0 C02K 1 0.346143 0.309812 0.947248 11.00000 0.04260 0.04216 = 0.10602 0.01541 -0.00723 -0.02061 C02L 1 0.168285 1.152045 0.572122 11.00000 0.11400 0.08688 = 0.09473 -0.04547 0.03834 -0.04135 AFIX 33 H42 2 0.117276 1.156128 0.554390 11.00000 -1.50000 H43 2 0.189947 1.102574 0.599740 11.00000 -1.50000 H44 2 0.157831 1.192373 0.592409 11.00000 -1.50000 AFIX 0 C02M 1 0.156484 0.481763 0.328996 11.00000 0.11023 0.02249 = 0.05766 -0.00730 -0.00119 -0.01986 C02N 1 0.430969 0.802881 0.447389 11.00000 0.04324 0.06058 = 0.08283 0.00666 0.01106 -0.02757 AFIX 23 H45 2 0.456768 0.763064 0.482388 11.00000 -1.20000 H46 2 0.424776 0.852829 0.454216 11.00000 -1.20000 AFIX 0 C02O 1 0.114281 0.433496 1.046678 11.00000 0.05259 0.11226 = 0.04861 -0.02021 0.01246 -0.02740 AFIX 33 H135 2 0.107118 0.478780 1.014966 11.00000 -1.50000 H136 2 0.123685 0.389466 1.030698 11.00000 -1.50000 H137 2 0.065087 0.440805 1.069836 11.00000 -1.50000 AFIX 0 C02P 1 0.442100 0.285732 1.123207 11.00000 0.08825 0.06619 = 0.08042 -0.00627 -0.00501 -0.01625 AFIX 33 H138 2 0.403103 0.264645 1.146070 11.00000 -1.50000 H139 2 0.461040 0.260799 1.091482 11.00000 -1.50000 H140 2 0.488760 0.277191 1.148020 11.00000 -1.50000 AFIX 0 C02Q 1 0.300105 -0.017611 1.119895 11.00000 0.09778 AFIX 33 H193 2 0.247167 -0.016257 1.136822 11.00000 -1.50000 H194 2 0.342300 -0.064885 1.139172 11.00000 -1.50000 H195 2 0.313347 0.025660 1.125090 11.00000 -1.50000 AFIX 0 C02R 1 0.221763 0.769841 0.600832 11.00000 0.09969 0.07860 = 0.09309 0.00805 0.03304 -0.05414 AFIX 33 H47 2 0.222223 0.758324 0.563114 11.00000 -1.50000 H48 2 0.271481 0.735645 0.623087 11.00000 -1.50000 H49 2 0.173942 0.762954 0.622013 11.00000 -1.50000 AFIX 0 C02S 1 0.188619 0.383328 0.732214 11.00000 0.15261 0.06421 = 0.03833 -0.00608 0.01493 -0.02931 AFIX 33 H196 2 0.185281 0.401101 0.767545 11.00000 -1.50000 H197 2 0.240697 0.381948 0.713786 11.00000 -1.50000 H198 2 0.143592 0.417934 0.705479 11.00000 -1.50000 AFIX 0 C02T 1 0.082349 0.287290 0.782416 11.00000 0.13302 0.05980 = 0.08226 -0.01013 -0.02457 -0.03840 AFIX 33 H199 2 0.077014 0.303835 0.818447 11.00000 -1.50000 H200 2 0.038654 0.322767 0.754939 11.00000 -1.50000 H201 2 0.078363 0.236475 0.790579 11.00000 -1.50000 AFIX 0 C02U 1 0.394442 0.169838 0.990638 11.00000 0.08807 0.05164 = 0.10067 0.02348 -0.01362 -0.03017 AFIX 23 H180 2 0.396577 0.127104 0.974256 11.00000 -1.20000 H181 2 0.449444 0.174271 0.988399 11.00000 -1.20000 AFIX 0 C02V 1 0.120165 0.595945 0.607177 11.00000 0.14470 0.10853 = 0.03512 -0.03698 0.03222 -0.08410 AFIX 33 H77 2 0.168696 0.564348 0.631675 11.00000 -1.50000 H78 2 0.119670 0.648352 0.595269 11.00000 -1.50000 H79 2 0.071095 0.594330 0.628973 11.00000 -1.50000 AFIX 0 C02W 1 0.157247 0.880822 0.227835 11.00000 0.10113 0.05682 = 0.06159 0.00957 0.01585 -0.02733 AFIX 33 H80 2 0.207479 0.879220 0.206629 11.00000 -1.50000 H81 2 0.110116 0.916010 0.203244 11.00000 -1.50000 H82 2 0.158445 0.898024 0.262901 11.00000 -1.50000 AFIX 0 C02X 1 0.424654 0.637027 0.320277 11.00000 0.05954 0.07101 = 0.09069 -0.00936 0.02244 -0.02063 AFIX 33 H83 2 0.423401 0.673330 0.342722 11.00000 -1.50000 H84 2 0.415821 0.592395 0.345993 11.00000 -1.50000 H85 2 0.477832 0.621552 0.302302 11.00000 -1.50000 AFIX 0 C02Y 1 0.304728 0.668181 1.058750 11.00000 0.11566 0.07986 = 0.05261 -0.02100 -0.01041 -0.04681 AFIX 33 H141 2 0.359285 0.629905 1.061449 11.00000 -1.50000 H142 2 0.308603 0.714302 1.066342 11.00000 -1.50000 H143 2 0.269772 0.648557 1.087378 11.00000 -1.50000 AFIX 0 C02Z 1 0.355457 1.173282 0.324184 11.00000 0.09507 0.05300 = 0.11039 -0.01400 0.00660 -0.03734 AFIX 33 H50 2 0.358371 1.167126 0.366090 11.00000 -1.50000 H51 2 0.407684 1.174843 0.307387 11.00000 -1.50000 H52 2 0.311950 1.220664 0.306845 11.00000 -1.50000 AFIX 0 C030 1 0.467811 0.423951 1.051250 11.00000 0.06621 0.09665 = 0.07860 0.00133 -0.00311 -0.02725 AFIX 33 H144 2 0.443531 0.478594 1.034474 11.00000 -1.50000 H145 2 0.514239 0.414217 1.076687 11.00000 -1.50000 H146 2 0.486519 0.397825 1.020149 11.00000 -1.50000 AFIX 0 C031 1 0.373027 0.429640 1.157997 11.00000 0.07738 0.07743 = 0.05259 -0.02142 0.00036 -0.03211 AFIX 33 H147 2 0.332334 0.412490 1.182077 11.00000 -1.50000 H148 2 0.424081 0.412569 1.180493 11.00000 -1.50000 H149 2 0.352875 0.485123 1.145402 11.00000 -1.50000 AFIX 0 C032 1 0.142304 0.754558 0.181794 11.00000 0.15414 0.10172 = 0.02058 -0.02003 0.02368 -0.04833 AFIX 33 H86 2 0.192183 0.752092 0.159938 11.00000 -1.50000 H87 2 0.136010 0.704558 0.191775 11.00000 -1.50000 H88 2 0.095143 0.791598 0.158139 11.00000 -1.50000 AFIX 0 C033 1 0.488296 0.295990 0.912258 11.00000 0.06075 0.07575 = 0.11772 -0.02489 0.02807 -0.03398 AFIX 33 H182 2 0.540630 0.299858 0.920839 11.00000 -1.50000 H183 2 0.496534 0.244123 0.910002 11.00000 -1.50000 H184 2 0.465860 0.331366 0.875179 11.00000 -1.50000 AFIX 0 C034 1 0.216520 0.889269 0.662386 11.00000 0.12167 0.16325 = 0.05484 -0.00050 0.00758 -0.07699 AFIX 33 H53 2 0.267663 0.856147 0.683346 11.00000 -1.50000 H54 2 0.211043 0.942361 0.658406 11.00000 -1.50000 H55 2 0.170491 0.878663 0.683897 11.00000 -1.50000 AFIX 0 C035 1 0.112741 0.463820 0.567835 11.00000 0.16023 0.12442 = 0.05743 -0.01707 0.01405 -0.10526 AFIX 33 H89 2 0.159037 0.430746 0.594007 11.00000 -1.50000 H90 2 0.061787 0.468258 0.588677 11.00000 -1.50000 H91 2 0.112424 0.442136 0.534981 11.00000 -1.50000 AFIX 0 C036 1 0.368946 0.154542 1.054182 11.00000 0.14405 0.07932 = 0.07826 0.01996 -0.01800 -0.07171 AFIX 33 H185 2 0.408421 0.107458 1.076485 11.00000 -1.50000 H186 2 0.367460 0.196740 1.070316 11.00000 -1.50000 H187 2 0.314721 0.149688 1.056207 11.00000 -1.50000 AFIX 0 C037 1 0.337525 0.455810 0.602157 11.00000 0.15934 0.10006 = 0.03510 0.02121 -0.03095 -0.08144 AFIX 33 H92 2 0.290108 0.454851 0.626166 11.00000 -1.50000 H93 2 0.382229 0.407565 0.614747 11.00000 -1.50000 H94 2 0.354912 0.497397 0.606158 11.00000 -1.50000 AFIX 0 C038 1 0.484461 0.790282 0.394479 11.00000 0.04272 0.07538 = 0.10711 -0.00605 0.01869 -0.02059 AFIX 33 H56 2 0.538347 0.792128 0.401522 11.00000 -1.50000 H57 2 0.490446 0.740636 0.388190 11.00000 -1.50000 H58 2 0.458568 0.830079 0.360119 11.00000 -1.50000 AFIX 0 C039 1 0.286975 -0.105521 1.036395 11.00000 0.09121 AFIX 33 H202 2 0.235224 -0.109643 1.052444 11.00000 -1.50000 H203 2 0.288935 -0.107202 0.995644 11.00000 -1.50000 H204 2 0.332400 -0.147783 1.058126 11.00000 -1.50000 AFIX 0 C03A 1 0.185751 0.744024 0.991483 11.00000 0.03863 0.07355 = 0.21261 -0.08652 -0.02663 0.00116 AFIX 33 H150 2 0.165774 0.753243 0.951900 11.00000 -1.50000 H151 2 0.148917 0.725597 1.019046 11.00000 -1.50000 H152 2 0.187748 0.791342 0.998010 11.00000 -1.50000 AFIX 0 C03B 1 0.127582 0.429625 0.373949 11.00000 0.16848 0.08630 = 0.11199 -0.05980 0.03985 -0.09621 AFIX 33 H95 2 0.078145 0.458638 0.390781 11.00000 -1.50000 H96 2 0.115337 0.393592 0.356717 11.00000 -1.50000 H97 2 0.170003 0.401900 0.404306 11.00000 -1.50000 AFIX 0 C03C 1 0.398460 0.472334 0.478492 11.00000 0.06508 0.06137 = 0.11963 0.01562 -0.01327 -0.01790 AFIX 33 H98 2 0.383071 0.479972 0.438040 11.00000 -1.50000 H99 2 0.415994 0.513961 0.482197 11.00000 -1.50000 H100 2 0.443312 0.424128 0.490786 11.00000 -1.50000 AFIX 0 C03D 1 0.453332 0.763649 0.616129 11.00000 0.08700 0.07186 = 0.09916 0.02626 -0.02131 -0.01797 AFIX 33 H59 2 0.414654 0.743436 0.640259 11.00000 -1.50000 H60 2 0.470205 0.738133 0.584547 11.00000 -1.50000 H61 2 0.501289 0.754807 0.639753 11.00000 -1.50000 AFIX 0 C03E 1 0.093500 -0.016540 1.060183 11.00000 0.08463 AFIX 33 H205 2 0.102664 -0.041510 1.028212 11.00000 -1.50000 H206 2 0.133207 -0.047745 1.091687 11.00000 -1.50000 H207 2 0.038164 -0.010145 1.074282 11.00000 -1.50000 AFIX 0 C03F 1 0.269199 0.686005 0.999845 11.00000 0.11647 0.05697 = 0.07120 -0.02730 0.01575 -0.00411 C03G 1 0.389062 0.919289 0.645602 11.00000 0.15828 0.08718 = 0.05823 -0.01604 -0.00364 -0.07346 AFIX 33 H62 2 0.350153 0.904414 0.673158 11.00000 -1.50000 H63 2 0.441702 0.904907 0.665514 11.00000 -1.50000 H64 2 0.368315 0.974290 0.629514 11.00000 -1.50000 AFIX 0 C03H 1 0.087088 0.118211 1.098068 11.00000 0.08267 AFIX 33 H208 2 0.092635 0.168515 1.087372 11.00000 -1.50000 H209 2 0.031846 0.122663 1.111618 11.00000 -1.50000 H210 2 0.126888 0.085063 1.129023 11.00000 -1.50000 AFIX 0 C03I 1 0.367246 0.763005 0.214461 11.00000 0.13056 0.08981 = 0.08976 0.01472 0.06475 -0.01353 AFIX 33 H101 2 0.364168 0.800822 0.235900 11.00000 -1.50000 H102 2 0.422323 0.744838 0.199730 11.00000 -1.50000 H103 2 0.327653 0.786063 0.181952 11.00000 -1.50000 AFIX 0 C03J 1 0.394220 -0.015163 1.010549 11.00000 0.11247 AFIX 33 H211 2 0.391727 -0.012514 0.969147 11.00000 -1.50000 H212 2 0.407460 0.028108 1.015748 11.00000 -1.50000 H213 2 0.436413 -0.062436 1.029830 11.00000 -1.50000 AFIX 0 C03K 1 0.295615 0.379033 0.518441 11.00000 0.10686 0.06266 = 0.12242 0.03221 -0.01546 -0.02843 AFIX 33 H104 2 0.249370 0.371716 0.541569 11.00000 -1.50000 H105 2 0.285071 0.382533 0.477813 11.00000 -1.50000 H106 2 0.345248 0.335981 0.532698 11.00000 -1.50000 AFIX 0 C03L 1 0.349406 0.611370 0.223543 11.00000 0.12003 0.07632 = 0.10341 -0.00254 0.01312 -0.01069 AFIX 33 H107 2 0.307007 0.633286 0.192858 11.00000 -1.50000 H108 2 0.403155 0.596095 0.206306 11.00000 -1.50000 H109 2 0.341145 0.566938 0.249996 11.00000 -1.50000 AFIX 0 C03M 1 0.386473 0.114112 0.736731 11.00000 0.19312 0.09656 = 0.06920 0.00039 0.04094 -0.08349 AFIX 33 H214 2 0.350436 0.139157 0.702328 11.00000 -1.50000 H215 2 0.443184 0.096325 0.724810 11.00000 -1.50000 H216 2 0.371897 0.070822 0.759333 11.00000 -1.50000 AFIX 0 C03N 1 0.327043 1.100461 0.230228 11.00000 0.10955 0.15650 = 0.04150 -0.01617 0.02928 -0.04923 AFIX 33 H65 2 0.376989 1.107056 0.212411 11.00000 -1.50000 H66 2 0.321093 1.054726 0.223400 11.00000 -1.50000 H67 2 0.279879 1.144677 0.213127 11.00000 -1.50000 AFIX 0 C03O 1 0.187865 0.254059 0.684680 11.00000 0.34805 0.10673 = 0.03658 -0.03257 0.03096 -0.11454 AFIX 33 H217 2 0.240397 0.252258 0.666857 11.00000 -1.50000 H218 2 0.183179 0.203466 0.693494 11.00000 -1.50000 H219 2 0.143470 0.289758 0.657854 11.00000 -1.50000 AFIX 0 C03P 1 0.329447 0.726510 0.960206 11.00000 0.15312 0.10562 = 0.13907 -0.06246 0.04431 -0.08091 AFIX 33 H153 2 0.311842 0.741206 0.919452 11.00000 -1.50000 H154 2 0.326956 0.771696 0.972673 11.00000 -1.50000 H155 2 0.385574 0.690851 0.964790 11.00000 -1.50000 AFIX 0 C03Q 1 0.230300 0.434554 0.305839 11.00000 0.15928 0.11419 = 0.17602 -0.10569 0.06138 -0.07800 AFIX 33 H110 2 0.251956 0.466964 0.275538 11.00000 -1.50000 H111 2 0.271410 0.406766 0.337065 11.00000 -1.50000 H112 2 0.216744 0.398458 0.289476 11.00000 -1.50000 AFIX 0 C03R 1 0.164070 0.509327 1.123951 11.00000 0.13893 0.18440 = 0.10162 -0.09131 0.02042 -0.02602 AFIX 33 H156 2 0.154216 0.554907 1.092137 11.00000 -1.50000 H157 2 0.113520 0.511563 1.144887 11.00000 -1.50000 H158 2 0.206267 0.506520 1.150480 11.00000 -1.50000 AFIX 0 C03S 1 0.326990 0.567422 0.723319 11.00000 0.10747 0.16398 = 0.03342 -0.02109 0.01540 -0.01704 AFIX 33 H159 2 0.315273 0.520370 0.727744 11.00000 -1.50000 H160 2 0.283007 0.609971 0.700355 11.00000 -1.50000 H161 2 0.378729 0.563284 0.703601 11.00000 -1.50000 AFIX 0 C03T 1 0.407277 0.262760 0.739997 11.00000 0.14711 0.07793 = 0.10768 -0.02851 0.08064 -0.04761 AFIX 33 H220 2 0.370162 0.291310 0.706533 11.00000 -1.50000 H221 2 0.405701 0.296280 0.765008 11.00000 -1.50000 H222 2 0.462927 0.242926 0.726642 11.00000 -1.50000 AFIX 0 C03U 1 0.356928 0.673326 0.790224 11.00000 0.09166 0.07285 = 0.26002 0.02722 0.03124 -0.05379 AFIX 33 H162 2 0.311744 0.716624 0.769251 11.00000 -1.50000 H163 2 0.363392 0.679520 0.828943 11.00000 -1.50000 H164 2 0.407364 0.670695 0.769047 11.00000 -1.50000 AFIX 0 C03V 1 0.218111 0.337602 1.149877 11.00000 0.10991 0.21892 = 0.08687 0.02609 0.02650 -0.05778 AFIX 33 H165 2 0.265455 0.331291 1.173138 11.00000 -1.50000 H166 2 0.169894 0.343985 1.174021 11.00000 -1.50000 H167 2 0.228492 0.292647 1.134882 11.00000 -1.50000 AFIX 0 C03W 1 0.443607 0.130098 0.843022 11.00000 0.13220 0.06477 = 0.16353 0.03783 0.04478 -0.01171 AFIX 33 H223 2 0.440397 0.163244 0.868683 11.00000 -1.50000 H224 2 0.428224 0.086609 0.864149 11.00000 -1.50000 H225 2 0.499511 0.112112 0.829625 11.00000 -1.50000 AFIX 0 C03X 1 0.086021 0.525884 0.283521 11.00000 0.24904 0.07636 = 0.10075 0.00904 -0.09266 -0.05776 AFIX 33 H113 2 0.038956 0.556033 0.301754 11.00000 -1.50000 H114 2 0.104004 0.559589 0.251797 11.00000 -1.50000 H115 2 0.070538 0.489936 0.268252 11.00000 -1.50000 AFIX 0 C03Y 1 0.260757 -0.070014 0.819452 11.00000 0.16661 0.10543 = 0.29233 -0.14849 -0.01070 0.00531 AFIX 33 H226 2 0.293397 -0.043295 0.794103 11.00000 -1.50000 H227 2 0.290944 -0.098608 0.856016 11.00000 -1.50000 H228 2 0.249517 -0.105012 0.800487 11.00000 -1.50000 AFIX 0 C03Z 1 0.137164 -0.056118 0.868433 11.00000 0.31383 0.27062 = 0.16903 -0.17620 0.13115 -0.25125 AFIX 33 H229 2 0.085310 -0.019938 0.876584 11.00000 -1.50000 H230 2 0.126419 -0.091171 0.849272 11.00000 -1.50000 H231 2 0.167846 -0.084767 0.904801 11.00000 -1.50000 AFIX 0 C040 1 0.137003 0.024290 0.774296 11.00000 0.56244 0.07332 = 0.17590 0.01731 -0.23528 -0.10279 AFIX 33 H232 2 0.167564 0.052376 0.747987 11.00000 -1.50000 H233 2 0.128829 -0.013358 0.756761 11.00000 -1.50000 H234 2 0.083899 0.059600 0.781411 11.00000 -1.50000 AFIX 0 HKLF 4 REM DIBZO_a.res in P-1 REM R1 = 0.1639 for 7451 Fo > 4sig(Fo) and 0.2981 for all 19593 data REM 1267 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.312, deepest hole -0.758, 1-sigma level 0.126 Q1 1 0.2237 0.3591 1.0925 11.00000 0.05 1.31 Q2 1 0.1996 0.9336 0.5924 11.00000 0.05 1.20 Q3 1 0.2271 0.2803 1.0992 11.00000 0.05 0.87 Q4 1 0.1693 0.6620 1.0698 11.00000 0.05 0.81 Q5 1 0.3214 -0.0312 1.0141 11.00000 0.05 0.80 Q6 1 0.4200 0.8296 0.5395 11.00000 0.05 0.80 Q7 1 0.4147 0.3413 1.0447 11.00000 0.05 0.76 Q8 1 0.2197 0.6691 1.0269 11.00000 0.05 0.69 Q9 1 0.1561 0.2841 0.7488 11.00000 0.05 0.69 Q10 1 0.2839 0.6976 0.4978 11.00000 0.05 0.68 Q11 1 0.3385 0.7530 0.3817 11.00000 0.05 0.66 Q12 1 0.3272 0.1669 0.7506 11.00000 0.05 0.64 Q13 1 0.2817 0.4835 0.5372 11.00000 0.05 0.63 Q14 1 0.3972 0.8455 0.3418 11.00000 0.05 0.60 Q15 1 0.2630 0.0010 1.1286 11.00000 0.05 0.57 Q16 1 0.2836 0.3292 0.9885 11.00000 0.05 0.57 Q17 1 0.3421 0.2722 0.8799 11.00000 0.05 0.56 Q18 1 0.2826 0.3637 1.0212 11.00000 0.05 0.55 Q19 1 0.3208 0.8257 0.3623 11.00000 0.05 0.55 Q20 1 0.1674 0.5055 0.2615 11.00000 0.05 0.55 ; _shelx_res_checksum 4186 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Si01 Si 0.2663(2) 0.4022(2) 0.91214(16) 0.0483(10) Uani 1 1 d . . Si02 Si 0.1385(3) 1.1583(2) 0.31289(16) 0.0512(11) Uani 1 1 d . . Si03 Si 0.2650(2) 0.8930(2) 0.40848(16) 0.0464(10) Uani 1 1 d . . Si04 Si 0.2420(2) 0.7335(2) 0.40822(17) 0.0499(11) Uani 1 1 d . . Si05 Si 0.1415(3) 0.6665(2) 0.81098(16) 0.0540(11) Uani 1 1 d . . Si06 Si 0.2474(3) 0.2415(2) 0.91553(18) 0.0551(11) Uani 1 1 d . . Si07 Si 0.1490(3) 0.7835(2) 0.24841(17) 0.0613(12) Uani 1 1 d . . Si08 Si 0.3330(3) 1.0909(2) 0.30922(19) 0.0635(12) Uani 1 1 d . . Si09 Si 0.1057(3) 0.0775(2) 1.03442(19) 0.0660(14) Uani 1 1 d . . Si0A Si 0.3346(3) 0.5840(2) 0.79676(19) 0.0671(13) Uani 1 1 d . . Si0B Si 0.3918(3) 0.3890(3) 1.09302(19) 0.0678(13) Uani 1 1 d . . Si0C Si 0.1222(3) 0.5590(3) 0.54105(18) 0.0679(13) Uani 1 1 d . . Si0D Si 0.2172(3) 0.8716(2) 0.58977(17) 0.0637(13) Uani 1 1 d . . Si0E Si 0.2954(3) -0.0126(2) 1.0421(2) 0.0708(13) Uani 1 1 d . . Si0F Si 0.3096(3) 0.4703(2) 0.5248(2) 0.0731(14) Uani 1 1 d . . Si0G Si 0.4027(3) 0.8694(3) 0.58479(19) 0.0744(14) Uani 1 1 d . . Si0H Si 0.3436(3) 0.6818(2) 0.2635(2) 0.0758(15) Uani 1 1 d . . Si0I Si 0.1815(4) 0.2850(2) 0.75117(19) 0.0858(18) Uani 1 1 d . . Si0J Si 0.2012(3) 0.4177(3) 1.0921(2) 0.0941(18) Uani 1 1 d . . Si0K Si 0.3749(4) 0.1822(3) 0.7816(2) 0.099(2) Uani 1 1 d . . O1 O 0.2841(6) 0.9143(5) 0.3371(4) 0.056(2) Uani 1 1 d . . H68 H 0.2807 0.8804 0.3223 0.085 Uiso 1 1 calc R U O2 O 0.2918(6) 0.4164(5) 0.8427(3) 0.057(3) Uani 1 1 d . . H235 H 0.2938 0.3789 0.8303 0.086 Uiso 1 1 calc R U O3 O 0.2729(6) 0.2677(5) 0.8452(4) 0.073(3) Uani 1 1 d . . O4 O 0.2562(6) 0.7630(5) 0.3358(4) 0.064(3) Uani 1 1 d . . C00P C 0.2358(8) 1.0787(7) 0.3389(5) 0.047(3) Uani 1 1 d . . H116 H 0.2319 1.0349 0.3257 0.056 Uiso 1 1 calc R U C00Q C 0.2672(7) 0.4883(6) 0.9393(5) 0.038(3) Uani 1 1 d . . C00R C 0.2355(8) 0.1524(6) 0.9048(5) 0.043(3) Uani 1 1 d . . C00S C 0.2141(8) 0.0920(7) 0.9405(5) 0.047(3) Uani 1 1 d . . C00T C 0.1560(7) 0.3232(7) 0.9208(5) 0.038(3) Uani 1 1 d . . C00U C 0.2244(8) 0.6462(7) 0.3987(5) 0.044(3) Uani 1 1 d . . C00V C 0.1631(8) 0.3916(6) 0.9137(5) 0.040(3) Uani 1 1 d . . C00W C 0.2378(7) 0.5811(7) 0.8355(5) 0.045(3) Uani 1 1 d . . H117 H 0.2266 0.5374 0.8269 0.054 Uiso 1 1 calc R U C00X C 0.2080(8) 0.5821(7) 0.4351(5) 0.045(3) Uani 1 1 d . . C00Y C 0.2553(7) 0.5588(7) 0.9009(6) 0.043(3) Uani 1 1 d . . C00Z C 0.1619(8) 0.8805(7) 0.4152(5) 0.042(3) Uani 1 1 d . . C010 C 0.2492(8) 1.0500(7) 0.4050(6) 0.048(3) Uani 1 1 d . . C011 C 0.2231(8) 0.6516(7) 0.3391(6) 0.050(4) Uani 1 1 d . . C012 C 0.2659(8) 0.9758(6) 0.4379(5) 0.043(3) Uani 1 1 d . . C013 C 0.2422(9) 0.1558(8) 0.8459(6) 0.061(4) Uani 1 1 d . . C014 C 0.1518(7) 0.8124(7) 0.4225(5) 0.045(3) Uani 1 1 d . . C015 C 0.0701(9) 0.3143(8) 0.9253(6) 0.058(4) Uani 1 1 d . . H168 H 0.0309 0.3584 0.8988 0.069 Uiso 1 1 calc R U H169 H 0.0731 0.2681 0.9133 0.069 Uiso 1 1 calc R U C016 C 0.2391(8) 1.1112(7) 0.4332(6) 0.058(4) Uani 1 1 d . . H1 H 0.2272 1.1617 0.4104 0.070 Uiso 1 1 calc R U C017 C 0.2785(8) 0.9621(8) 0.5001(6) 0.054(4) Uani 1 1 d . . C018 C 0.2001(8) 0.0386(7) 0.9147(6) 0.055(4) Uani 1 1 d . . H188 H 0.1878 -0.0029 0.9393 0.066 Uiso 1 1 calc R U C019 C 0.2820(8) 0.4823(7) 0.9990(5) 0.051(4) Uani 1 1 d . . C01A C 0.0879(8) 0.9553(8) 0.4053(5) 0.051(4) Uani 1 1 d . . H2 H 0.0438 0.9473 0.4315 0.062 Uiso 1 1 calc R U H3 H 0.1044 0.9951 0.4149 0.062 Uiso 1 1 calc R U C01B C 0.2017(9) 0.6006(8) 0.3172(6) 0.057(4) Uani 1 1 d . . H69 H 0.2007 0.6071 0.2765 0.068 Uiso 1 1 calc R U C01C C 0.2180(8) 0.5632(7) 0.5017(6) 0.051(4) Uani 1 1 d . . H118 H 0.2327 0.6045 0.5115 0.062 Uiso 1 1 calc R U C01D C 0.2102(8) 0.0774(7) 1.0058(5) 0.050(4) Uani 1 1 d . . H236 H 0.2203 0.1204 1.0163 0.060 Uiso 1 1 calc R U C01E C 0.2809(9) 0.5475(8) 1.0163(7) 0.065(4) Uani 1 1 d . . H119 H 0.2883 0.5430 1.0563 0.078 Uiso 1 1 calc R U C01F C 0.1857(8) 0.5321(7) 0.4116(6) 0.053(4) Uani 1 1 d . . H70 H 0.1731 0.4914 0.4372 0.064 Uiso 1 1 calc R U C01G C 0.2577(9) 0.6204(8) 0.9211(6) 0.069(5) Uani 1 1 d . . H120 H 0.2506 0.6672 0.8936 0.083 Uiso 1 1 calc R U C01H C 0.0883(9) 0.4646(7) 0.9024(6) 0.065(4) Uani 1 1 d . . H170 H 0.0425 0.4556 0.9261 0.078 Uiso 1 1 calc R U H171 H 0.1016 0.5052 0.9135 0.078 Uiso 1 1 calc R U C01I C 0.0679(8) 0.8032(8) 0.4337(6) 0.057(4) Uani 1 1 d . . H4 H 0.0675 0.7579 0.4219 0.068 Uiso 1 1 calc R U H5 H 0.0255 0.8481 0.4105 0.068 Uiso 1 1 calc R U C01J C 0.2414(8) 0.7168(7) 0.2960(5) 0.048(4) Uani 1 1 d . . C01K C 0.3340(8) 0.7335(7) 0.4415(6) 0.051(4) Uani 1 1 d . . C01L C 0.4238(8) 0.5045(8) 0.8373(6) 0.067(4) Uani 1 1 d . . H121 H 0.4147 0.4562 0.8417 0.100 Uiso 1 1 calc R U H122 H 0.4736 0.5034 0.8156 0.100 Uiso 1 1 calc R U H123 H 0.4296 0.5122 0.8755 0.100 Uiso 1 1 calc R U C01M C 0.3472(8) 0.7996(7) 0.4349(6) 0.053(4) Uani 1 1 d . . C01N C 0.2264(9) 0.1031(7) 0.8234(6) 0.061(4) Uani 1 1 d . . H189 H 0.2315 0.1075 0.7829 0.074 Uiso 1 1 calc R U C01O C 0.0564(8) 1.1594(7) 0.3644(6) 0.057(4) Uani 1 1 d . . H6 H 0.0729 1.1650 0.4011 0.085 Uiso 1 1 calc R U H7 H 0.0071 1.2020 0.3487 0.085 Uiso 1 1 calc R U H8 H 0.0452 1.1118 0.3712 0.085 Uiso 1 1 calc R U C01P C 0.2673(9) 0.2194(7) 0.8062(5) 0.052(4) Uani 1 1 d . . C01Q C 0.0490(9) 0.7945(9) 0.4987(6) 0.068(4) Uani 1 1 d . . H9 H -0.0046 0.7886 0.5056 0.102 Uiso 1 1 calc R U H10 H 0.0908 0.7497 0.5216 0.102 Uiso 1 1 calc R U H11 H 0.0489 0.8397 0.5102 0.102 Uiso 1 1 calc R U C01R C 0.2956(8) 0.4117(8) 1.0470(5) 0.051(4) Uani 1 1 d . . H124 H 0.3052 0.3687 1.0284 0.061 Uiso 1 1 calc R U C01S C 0.3043(7) 0.8863(7) 0.5432(5) 0.043(3) Uani 1 1 d . . H125 H 0.3187 0.8475 0.5200 0.052 Uiso 1 1 calc R U C01T C 0.1812(9) 0.5391(8) 0.3531(6) 0.061(4) Uani 1 1 d . . C01U C 0.1063(9) 0.6597(8) 0.7432(5) 0.066(4) Uani 1 1 d . . H126 H 0.1491 0.6593 0.7146 0.099 Uiso 1 1 calc R U H127 H 0.0937 0.6128 0.7496 0.099 Uiso 1 1 calc R U H128 H 0.0572 0.7034 0.7290 0.099 Uiso 1 1 calc R U C01V C 0.3980(9) 0.6565(7) 0.4699(6) 0.058(4) Uani 1 1 d . . H12 H 0.3916 0.6165 0.4537 0.069 Uiso 1 1 calc R U H13 H 0.4534 0.6588 0.4611 0.069 Uiso 1 1 calc R U C01W C 0.3106(10) 1.1538(9) 0.5515(7) 0.079(5) Uani 1 1 d . . H14 H 0.3000 1.1958 0.5701 0.118 Uiso 1 1 calc R U H15 H 0.3298 1.1055 0.5807 0.118 Uiso 1 1 calc R U H16 H 0.3524 1.1559 0.5224 0.118 Uiso 1 1 calc R U C01X C 0.1192(8) 0.9359(7) 0.5529(6) 0.066(4) Uani 1 1 d . . H17 H 0.1172 0.9282 0.5141 0.098 Uiso 1 1 calc R U H18 H 0.0739 0.9249 0.5753 0.098 Uiso 1 1 calc R U H19 H 0.1145 0.9886 0.5498 0.098 Uiso 1 1 calc R U C01Y C 0.2693(9) 1.0226(8) 0.5231(6) 0.059(4) Uani 1 1 d . . H20 H 0.2796 1.0119 0.5635 0.071 Uiso 1 1 calc R U C01Z C 0.0554(9) 0.9823(8) 0.3420(6) 0.069(4) Uani 1 1 d . . H21 H 0.0088 1.0295 0.3373 0.104 Uiso 1 1 calc R U H22 H 0.0986 0.9911 0.3161 0.104 Uiso 1 1 calc R U H23 H 0.0381 0.9434 0.3326 0.104 Uiso 1 1 calc R U C020 C 0.1067(9) 1.1478(8) 0.2446(5) 0.067(4) Uani 1 1 d . . H24 H 0.1504 1.1472 0.2167 0.100 Uiso 1 1 calc R U H25 H 0.0954 1.1002 0.2516 0.100 Uiso 1 1 calc R U H26 H 0.0573 1.1904 0.2290 0.100 Uiso 1 1 calc R U C021 C 0.2698(10) 0.6165(6) 0.9785(7) 0.070(5) Uani 1 1 d . . C022 C 0.2032(10) 0.0431(8) 0.8574(7) 0.066(4) Uani 1 1 d . . C023 C 0.0635(9) 0.4893(7) 0.8381(6) 0.065(4) Uani 1 1 d . . H172 H 0.0158 0.5359 0.8308 0.098 Uiso 1 1 calc R U H173 H 0.1089 0.4987 0.8149 0.098 Uiso 1 1 calc R U H174 H 0.0499 0.4492 0.8274 0.098 Uiso 1 1 calc R U C024 C 0.1938(9) 1.2388(8) 0.4830(7) 0.071(5) Uani 1 1 d . . H27 H 0.1438 1.2408 0.4652 0.107 Uiso 1 1 calc R U H28 H 0.1804 1.2770 0.5056 0.107 Uiso 1 1 calc R U H29 H 0.2317 1.2492 0.4527 0.107 Uiso 1 1 calc R U C025 C 0.2468(9) 1.0963(8) 0.4933(6) 0.062(4) Uani 1 1 d . . C026 C 0.0241(9) 0.1334(7) 0.9767(6) 0.062(4) Uiso 1 1 d . . H190 H 0.0354 0.1106 0.9435 0.092 Uiso 1 1 calc R U H191 H -0.0291 0.1327 0.9922 0.092 Uiso 1 1 calc R U H192 H 0.0234 0.1858 0.9644 0.092 Uiso 1 1 calc R U C027 C 0.4290(8) 0.3156(8) 0.9601(6) 0.061(4) Uani 1 1 d . . H175 H 0.4211 0.3678 0.9628 0.073 Uiso 1 1 calc R U H176 H 0.4518 0.2804 0.9977 0.073 Uiso 1 1 calc R U C028 C 0.1474(9) 1.2545(7) 0.2978(6) 0.076(5) Uani 1 1 d . . H30 H 0.1909 1.2574 0.2702 0.114 Uiso 1 1 calc R U H31 H 0.0956 1.2928 0.2814 0.114 Uiso 1 1 calc R U H32 H 0.1605 1.2639 0.3339 0.114 Uiso 1 1 calc R U C029 C 0.0327(9) 0.6156(9) 0.4928(6) 0.073(5) Uani 1 1 d . . H71 H 0.0342 0.6670 0.4771 0.109 Uiso 1 1 calc R U H72 H 0.0334 0.5920 0.4609 0.109 Uiso 1 1 calc R U H73 H -0.0172 0.6181 0.5146 0.109 Uiso 1 1 calc R U C02A C 0.0558(9) 0.7874(8) 0.2876(6) 0.068(4) Uani 1 1 d . . H74 H 0.0582 0.8027 0.3234 0.103 Uiso 1 1 calc R U H75 H 0.0090 0.8243 0.2635 0.103 Uiso 1 1 calc R U H76 H 0.0499 0.7372 0.2971 0.103 Uiso 1 1 calc R U C02B C 0.0604(9) 0.6673(7) 0.8658(6) 0.062(4) Uani 1 1 d . . H129 H 0.0797 0.6710 0.9023 0.092 Uiso 1 1 calc R U H130 H 0.0112 0.7110 0.8517 0.092 Uiso 1 1 calc R U H131 H 0.0477 0.6205 0.8723 0.092 Uiso 1 1 calc R U C02C C 0.3884(10) 0.6366(8) 0.5357(7) 0.082(5) Uani 1 1 d . . H33 H 0.4296 0.5875 0.5529 0.123 Uiso 1 1 calc R U H34 H 0.3955 0.6758 0.5518 0.123 Uiso 1 1 calc R U H35 H 0.3338 0.6336 0.5444 0.123 Uiso 1 1 calc R U C02D C 0.3317(10) 0.2446(7) 0.9552(7) 0.075(5) Uani 1 1 d . . C02E C 0.2334(11) 1.1603(8) 0.5228(7) 0.069(5) Uani 1 1 d . . C02F C 0.0403(10) 0.3085(9) 0.9872(7) 0.092(6) Uani 1 1 d . . H177 H -0.0135 0.3030 0.9893 0.138 Uiso 1 1 calc R U H178 H 0.0789 0.2644 1.0133 0.138 Uiso 1 1 calc R U H179 H 0.0366 0.3546 0.9989 0.138 Uiso 1 1 calc R U C02G C 0.1844(11) -0.0154(7) 0.8309(7) 0.067(5) Uani 1 1 d . . C02H C 0.4226(9) 1.0046(9) 0.3434(7) 0.085(5) Uani 1 1 d . . H36 H 0.4252 1.0001 0.3851 0.127 Uiso 1 1 calc R U H37 H 0.4158 0.9590 0.3369 0.127 Uiso 1 1 calc R U H38 H 0.4732 1.0099 0.3260 0.127 Uiso 1 1 calc R U C02I C 0.4769(10) 0.9058(10) 0.5396(7) 0.088(5) Uani 1 1 d . . H39 H 0.4516 0.9604 0.5231 0.132 Uiso 1 1 calc R U H40 H 0.5248 0.8965 0.5635 0.132 Uiso 1 1 calc R U H41 H 0.4937 0.8798 0.5083 0.132 Uiso 1 1 calc R U C02J C 0.1520(10) 0.7632(8) 0.7980(7) 0.081(5) Uani 1 1 d . . H132 H 0.1710 0.7688 0.8338 0.121 Uiso 1 1 calc R U H133 H 0.1916 0.7684 0.7677 0.121 Uiso 1 1 calc R U H134 H 0.0990 0.8025 0.7858 0.121 Uiso 1 1 calc R U C02K C 0.3461(8) 0.3098(7) 0.9472(7) 0.068(4) Uani 1 1 d . . C02L C 0.1683(11) 1.1520(9) 0.5721(7) 0.094(6) Uani 1 1 d . . H42 H 0.1173 1.1561 0.5544 0.141 Uiso 1 1 calc R U H43 H 0.1899 1.1026 0.5997 0.141 Uiso 1 1 calc R U H44 H 0.1578 1.1924 0.5924 0.141 Uiso 1 1 calc R U C02M C 0.1565(11) 0.4818(7) 0.3290(6) 0.064(4) Uani 1 1 d . . C02N C 0.4310(8) 0.8029(8) 0.4474(6) 0.065(4) Uani 1 1 d . . H45 H 0.4568 0.7631 0.4824 0.078 Uiso 1 1 calc R U H46 H 0.4248 0.8528 0.4542 0.078 Uiso 1 1 calc R U C02O C 0.1143(8) 0.4335(9) 1.0467(6) 0.072(5) Uani 1 1 d . . H135 H 0.1071 0.4788 1.0150 0.108 Uiso 1 1 calc R U H136 H 0.1237 0.3895 1.0307 0.108 Uiso 1 1 calc R U H137 H 0.0651 0.4408 1.0698 0.108 Uiso 1 1 calc R U C02P C 0.4421(10) 0.2857(8) 1.1232(7) 0.083(5) Uani 1 1 d . . H138 H 0.4031 0.2646 1.1461 0.124 Uiso 1 1 calc R U H139 H 0.4610 0.2608 1.0915 0.124 Uiso 1 1 calc R U H140 H 0.4888 0.2772 1.1480 0.124 Uiso 1 1 calc R U C02Q C 0.3001(11) -0.0176(10) 1.1199(7) 0.098(6) Uiso 1 1 d . . H193 H 0.2472 -0.0163 1.1368 0.147 Uiso 1 1 calc R U H194 H 0.3423 -0.0649 1.1392 0.147 Uiso 1 1 calc R U H195 H 0.3133 0.0257 1.1251 0.147 Uiso 1 1 calc R U C02R C 0.2218(10) 0.7698(8) 0.6008(7) 0.091(6) Uani 1 1 d . . H47 H 0.2222 0.7583 0.5631 0.137 Uiso 1 1 calc R U H48 H 0.2715 0.7356 0.6231 0.137 Uiso 1 1 calc R U H49 H 0.1739 0.7630 0.6220 0.137 Uiso 1 1 calc R U C02S C 0.1886(12) 0.3833(8) 0.7322(6) 0.089(6) Uani 1 1 d . . H196 H 0.1853 0.4011 0.7675 0.133 Uiso 1 1 calc R U H197 H 0.2407 0.3819 0.7138 0.133 Uiso 1 1 calc R U H198 H 0.1436 0.4179 0.7055 0.133 Uiso 1 1 calc R U C02T C 0.0823(11) 0.2873(8) 0.7824(7) 0.090(6) Uani 1 1 d . . H199 H 0.0770 0.3038 0.8184 0.135 Uiso 1 1 calc R U H200 H 0.0387 0.3228 0.7549 0.135 Uiso 1 1 calc R U H201 H 0.0784 0.2365 0.7906 0.135 Uiso 1 1 calc R U C02U C 0.3944(10) 0.1698(8) 0.9906(7) 0.086(5) Uani 1 1 d . . H180 H 0.3966 0.1271 0.9743 0.103 Uiso 1 1 calc R U H181 H 0.4494 0.1743 0.9884 0.103 Uiso 1 1 calc R U C02V C 0.1202(11) 0.5959(9) 0.6072(6) 0.083(6) Uani 1 1 d . . H77 H 0.1687 0.5643 0.6317 0.124 Uiso 1 1 calc R U H78 H 0.1197 0.6484 0.5953 0.124 Uiso 1 1 calc R U H79 H 0.0711 0.5943 0.6290 0.124 Uiso 1 1 calc R U C02W C 0.1572(10) 0.8808(7) 0.2278(6) 0.078(5) Uani 1 1 d . . H80 H 0.2075 0.8792 0.2066 0.117 Uiso 1 1 calc R U H81 H 0.1101 0.9160 0.2032 0.117 Uiso 1 1 calc R U H82 H 0.1584 0.8980 0.2629 0.117 Uiso 1 1 calc R U C02X C 0.4247(9) 0.6370(8) 0.3203(7) 0.077(5) Uani 1 1 d . . H83 H 0.4234 0.6733 0.3427 0.116 Uiso 1 1 calc R U H84 H 0.4158 0.5924 0.3460 0.116 Uiso 1 1 calc R U H85 H 0.4778 0.6216 0.3023 0.116 Uiso 1 1 calc R U C02Y C 0.3047(11) 0.6682(8) 1.0587(6) 0.078(5) Uani 1 1 d . . H141 H 0.3593 0.6299 1.0614 0.116 Uiso 1 1 calc R U H142 H 0.3086 0.7143 1.0663 0.116 Uiso 1 1 calc R U H143 H 0.2698 0.6486 1.0874 0.116 Uiso 1 1 calc R U C02Z C 0.3555(10) 1.1733(8) 0.3242(7) 0.084(5) Uani 1 1 d . . H50 H 0.3584 1.1671 0.3661 0.126 Uiso 1 1 calc R U H51 H 0.4077 1.1748 0.3074 0.126 Uiso 1 1 calc R U H52 H 0.3120 1.2207 0.3068 0.126 Uiso 1 1 calc R U C030 C 0.4678(9) 0.4240(9) 1.0512(7) 0.085(5) Uani 1 1 d . . H144 H 0.4435 0.4786 1.0345 0.127 Uiso 1 1 calc R U H145 H 0.5142 0.4142 1.0767 0.127 Uiso 1 1 calc R U H146 H 0.4865 0.3978 1.0201 0.127 Uiso 1 1 calc R U C031 C 0.3730(9) 0.4296(8) 1.1580(6) 0.066(4) Uani 1 1 d . . H147 H 0.3323 0.4125 1.1821 0.100 Uiso 1 1 calc R U H148 H 0.4241 0.4126 1.1805 0.100 Uiso 1 1 calc R U H149 H 0.3529 0.4851 1.1454 0.100 Uiso 1 1 calc R U C032 C 0.1423(12) 0.7546(9) 0.1818(5) 0.091(6) Uani 1 1 d . . H86 H 0.1922 0.7521 0.1599 0.136 Uiso 1 1 calc R U H87 H 0.1360 0.7046 0.1918 0.136 Uiso 1 1 calc R U H88 H 0.0951 0.7916 0.1581 0.136 Uiso 1 1 calc R U C033 C 0.4883(9) 0.2960(8) 0.9123(7) 0.083(5) Uani 1 1 d . . H182 H 0.5406 0.2999 0.9208 0.124 Uiso 1 1 calc R U H183 H 0.4965 0.2441 0.9100 0.124 Uiso 1 1 calc R U H184 H 0.4659 0.3314 0.8752 0.124 Uiso 1 1 calc R U C034 C 0.2165(12) 0.8893(11) 0.6624(7) 0.111(7) Uani 1 1 d . . H53 H 0.2677 0.8561 0.6833 0.166 Uiso 1 1 calc R U H54 H 0.2110 0.9424 0.6584 0.166 Uiso 1 1 calc R U H55 H 0.1705 0.8787 0.6839 0.166 Uiso 1 1 calc R U C035 C 0.1127(12) 0.4638(9) 0.5678(7) 0.100(7) Uani 1 1 d . . H89 H 0.1590 0.4307 0.5940 0.150 Uiso 1 1 calc R U H90 H 0.0618 0.4683 0.5887 0.150 Uiso 1 1 calc R U H91 H 0.1124 0.4421 0.5350 0.150 Uiso 1 1 calc R U C036 C 0.3689(12) 0.1545(9) 1.0542(7) 0.098(6) Uani 1 1 d . . H185 H 0.4084 0.1075 1.0765 0.147 Uiso 1 1 calc R U H186 H 0.3675 0.1967 1.0703 0.147 Uiso 1 1 calc R U H187 H 0.3147 0.1497 1.0562 0.147 Uiso 1 1 calc R U C037 C 0.3375(12) 0.4558(9) 0.6022(6) 0.094(6) Uani 1 1 d . . H92 H 0.2901 0.4549 0.6262 0.141 Uiso 1 1 calc R U H93 H 0.3822 0.4076 0.6147 0.141 Uiso 1 1 calc R U H94 H 0.3549 0.4974 0.6062 0.141 Uiso 1 1 calc R U C038 C 0.4845(9) 0.7903(8) 0.3945(7) 0.079(5) Uani 1 1 d . . H56 H 0.5383 0.7921 0.4015 0.118 Uiso 1 1 calc R U H57 H 0.4904 0.7406 0.3882 0.118 Uiso 1 1 calc R U H58 H 0.4586 0.8301 0.3601 0.118 Uiso 1 1 calc R U C039 C 0.2870(11) -0.1055(9) 1.0364(7) 0.091(5) Uiso 1 1 d . . H202 H 0.2352 -0.1096 1.0524 0.137 Uiso 1 1 calc R U H203 H 0.2889 -0.1072 0.9956 0.137 Uiso 1 1 calc R U H204 H 0.3324 -0.1478 1.0581 0.137 Uiso 1 1 calc R U C03A C 0.1858(9) 0.7440(9) 0.9915(9) 0.102(7) Uani 1 1 d . . H150 H 0.1658 0.7532 0.9519 0.154 Uiso 1 1 calc R U H151 H 0.1489 0.7256 1.0190 0.154 Uiso 1 1 calc R U H152 H 0.1877 0.7913 0.9980 0.154 Uiso 1 1 calc R U C03B C 0.1276(12) 0.4296(9) 0.3739(8) 0.103(7) Uani 1 1 d . . H95 H 0.0781 0.4586 0.3908 0.154 Uiso 1 1 calc R U H96 H 0.1153 0.3936 0.3567 0.154 Uiso 1 1 calc R U H97 H 0.1700 0.4019 0.4043 0.154 Uiso 1 1 calc R U C03C C 0.3985(9) 0.4723(8) 0.4785(7) 0.089(5) Uani 1 1 d . . H98 H 0.3831 0.4800 0.4380 0.134 Uiso 1 1 calc R U H99 H 0.4160 0.5140 0.4822 0.134 Uiso 1 1 calc R U H100 H 0.4433 0.4241 0.4908 0.134 Uiso 1 1 calc R U C03D C 0.4533(10) 0.7636(8) 0.6161(7) 0.096(6) Uani 1 1 d . . H59 H 0.4147 0.7434 0.6403 0.144 Uiso 1 1 calc R U H60 H 0.4702 0.7381 0.5845 0.144 Uiso 1 1 calc R U H61 H 0.5013 0.7548 0.6398 0.144 Uiso 1 1 calc R U C03E C 0.0935(10) -0.0165(8) 1.0602(7) 0.085(5) Uiso 1 1 d . . H205 H 0.1027 -0.0415 1.0282 0.127 Uiso 1 1 calc R U H206 H 0.1332 -0.0477 1.0917 0.127 Uiso 1 1 calc R U H207 H 0.0382 -0.0101 1.0743 0.127 Uiso 1 1 calc R U C03F C 0.2692(12) 0.6860(9) 0.9998(7) 0.087(6) Uani 1 1 d . . C03G C 0.3891(12) 0.9193(9) 0.6456(6) 0.093(6) Uani 1 1 d . . H62 H 0.3502 0.9044 0.6732 0.139 Uiso 1 1 calc R U H63 H 0.4417 0.9049 0.6655 0.139 Uiso 1 1 calc R U H64 H 0.3683 0.9743 0.6295 0.139 Uiso 1 1 calc R U C03H C 0.0871(10) 0.1182(9) 1.0981(7) 0.083(5) Uiso 1 1 d . . H208 H 0.0926 0.1685 1.0874 0.124 Uiso 1 1 calc R U H209 H 0.0318 0.1227 1.1116 0.124 Uiso 1 1 calc R U H210 H 0.1269 0.0851 1.1290 0.124 Uiso 1 1 calc R U C03I C 0.3672(12) 0.7630(9) 0.2145(7) 0.120(8) Uani 1 1 d . . H101 H 0.3642 0.8008 0.2359 0.179 Uiso 1 1 calc R U H102 H 0.4223 0.7448 0.1997 0.179 Uiso 1 1 calc R U H103 H 0.3277 0.7861 0.1820 0.179 Uiso 1 1 calc R U C03J C 0.3942(11) -0.0152(11) 1.0105(8) 0.112(7) Uiso 1 1 d . . H211 H 0.3917 -0.0125 0.9691 0.169 Uiso 1 1 calc R U H212 H 0.4075 0.0281 1.0157 0.169 Uiso 1 1 calc R U H213 H 0.4364 -0.0624 1.0298 0.169 Uiso 1 1 calc R U C03K C 0.2956(11) 0.3790(8) 0.5184(8) 0.107(7) Uani 1 1 d . . H104 H 0.2494 0.3717 0.5416 0.161 Uiso 1 1 calc R U H105 H 0.2851 0.3825 0.4778 0.161 Uiso 1 1 calc R U H106 H 0.3452 0.3360 0.5327 0.161 Uiso 1 1 calc R U C03L C 0.3494(12) 0.6114(9) 0.2235(8) 0.110(7) Uani 1 1 d . . H107 H 0.3070 0.6333 0.1929 0.165 Uiso 1 1 calc R U H108 H 0.4032 0.5961 0.2063 0.165 Uiso 1 1 calc R U H109 H 0.3411 0.5669 0.2500 0.165 Uiso 1 1 calc R U C03M C 0.3865(13) 0.1141(9) 0.7367(7) 0.116(8) Uani 1 1 d . . H214 H 0.3504 0.1392 0.7023 0.174 Uiso 1 1 calc R U H215 H 0.4432 0.0963 0.7248 0.174 Uiso 1 1 calc R U H216 H 0.3719 0.0708 0.7593 0.174 Uiso 1 1 calc R U C03N C 0.3270(12) 1.1005(11) 0.2302(6) 0.104(7) Uani 1 1 d . . H65 H 0.3770 1.1071 0.2124 0.156 Uiso 1 1 calc R U H66 H 0.3211 1.0547 0.2234 0.156 Uiso 1 1 calc R U H67 H 0.2799 1.1447 0.2131 0.156 Uiso 1 1 calc R U C03O C 0.1879(16) 0.2541(10) 0.6847(7) 0.152(12) Uani 1 1 d . . H217 H 0.2404 0.2523 0.6669 0.228 Uiso 1 1 calc R U H218 H 0.1832 0.2035 0.6935 0.228 Uiso 1 1 calc R U H219 H 0.1435 0.2898 0.6579 0.228 Uiso 1 1 calc R U C03P C 0.3294(13) 0.7265(10) 0.9602(9) 0.118(8) Uani 1 1 d . . H153 H 0.3118 0.7412 0.9195 0.178 Uiso 1 1 calc R U H154 H 0.3270 0.7717 0.9727 0.178 Uiso 1 1 calc R U H155 H 0.3856 0.6909 0.9648 0.178 Uiso 1 1 calc R U C03Q C 0.2303(13) 0.4346(11) 0.3058(10) 0.131(9) Uani 1 1 d . . H110 H 0.2520 0.4670 0.2755 0.196 Uiso 1 1 calc R U H111 H 0.2714 0.4068 0.3371 0.196 Uiso 1 1 calc R U H112 H 0.2167 0.3985 0.2895 0.196 Uiso 1 1 calc R U C03R C 0.1641(13) 0.5093(12) 1.1240(8) 0.139(9) Uani 1 1 d . . H156 H 0.1542 0.5549 1.0921 0.209 Uiso 1 1 calc R U H157 H 0.1135 0.5116 1.1449 0.209 Uiso 1 1 calc R U H158 H 0.2063 0.5065 1.1505 0.209 Uiso 1 1 calc R U C03S C 0.3270(11) 0.5674(11) 0.7233(6) 0.111(7) Uani 1 1 d . . H159 H 0.3153 0.5204 0.7277 0.166 Uiso 1 1 calc R U H160 H 0.2830 0.6100 0.7004 0.166 Uiso 1 1 calc R U H161 H 0.3787 0.5633 0.7036 0.166 Uiso 1 1 calc R U C03T C 0.4073(12) 0.2628(9) 0.7400(8) 0.111(8) Uani 1 1 d . . H220 H 0.3702 0.2913 0.7065 0.166 Uiso 1 1 calc R U H221 H 0.4057 0.2963 0.7650 0.166 Uiso 1 1 calc R U H222 H 0.4629 0.2429 0.7266 0.166 Uiso 1 1 calc R U C03U C 0.3569(12) 0.6733(9) 0.7902(10) 0.149(10) Uani 1 1 d . . H162 H 0.3117 0.7166 0.7693 0.223 Uiso 1 1 calc R U H163 H 0.3634 0.6795 0.8289 0.223 Uiso 1 1 calc R U H164 H 0.4074 0.6707 0.7690 0.223 Uiso 1 1 calc R U C03V C 0.2181(13) 0.3376(13) 1.1499(8) 0.151(10) Uani 1 1 d . . H165 H 0.2655 0.3313 1.1731 0.227 Uiso 1 1 calc R U H166 H 0.1699 0.3440 1.1740 0.227 Uiso 1 1 calc R U H167 H 0.2285 0.2926 1.1349 0.227 Uiso 1 1 calc R U C03W C 0.4436(13) 0.1301(9) 0.8430(9) 0.140(10) Uani 1 1 d . . H223 H 0.4404 0.1632 0.8687 0.211 Uiso 1 1 calc R U H224 H 0.4282 0.0866 0.8641 0.211 Uiso 1 1 calc R U H225 H 0.4995 0.1121 0.8296 0.211 Uiso 1 1 calc R U C03X C 0.0860(15) 0.5259(10) 0.2835(8) 0.143(10) Uani 1 1 d . . H113 H 0.0390 0.5560 0.3018 0.214 Uiso 1 1 calc R U H114 H 0.1040 0.5596 0.2518 0.214 Uiso 1 1 calc R U H115 H 0.0705 0.4899 0.2683 0.214 Uiso 1 1 calc R U C03Y C 0.2608(15) -0.0700(11) 0.8195(12) 0.182(13) Uani 1 1 d . . H226 H 0.2934 -0.0433 0.7941 0.273 Uiso 1 1 calc R U H227 H 0.2909 -0.0986 0.8560 0.273 Uiso 1 1 calc R U H228 H 0.2495 -0.1050 0.8005 0.273 Uiso 1 1 calc R U C03Z C 0.1372(17) -0.0561(15) 0.8684(10) 0.193(15) Uani 1 1 d . . H229 H 0.0853 -0.0199 0.8766 0.289 Uiso 1 1 calc R U H230 H 0.1264 -0.0912 0.8493 0.289 Uiso 1 1 calc R U H231 H 0.1678 -0.0848 0.9048 0.289 Uiso 1 1 calc R U C040 C 0.137(2) 0.0243(12) 0.7743(11) 0.27(2) Uani 1 1 d . . H232 H 0.1676 0.0524 0.7480 0.405 Uiso 1 1 calc R U H233 H 0.1288 -0.0134 0.7568 0.405 Uiso 1 1 calc R U H234 H 0.0839 0.0596 0.7814 0.405 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 Si01 0.050(2) 0.044(2) 0.053(2) -0.0107(18) 0.0117(19) -0.0214(19) Si02 0.067(3) 0.042(2) 0.038(2) -0.0046(17) 0.0058(19) -0.015(2) Si03 0.047(2) 0.043(2) 0.052(2) -0.0106(18) 0.0047(18) -0.0197(18) Si04 0.052(2) 0.046(2) 0.060(3) -0.0195(19) 0.020(2) -0.0248(19) Si05 0.060(3) 0.050(2) 0.046(2) -0.0024(19) 0.005(2) -0.018(2) Si06 0.056(3) 0.048(2) 0.067(3) -0.018(2) 0.022(2) -0.025(2) Si07 0.081(3) 0.056(3) 0.040(2) -0.0009(19) 0.002(2) -0.024(2) Si08 0.072(3) 0.053(2) 0.068(3) -0.009(2) 0.022(2) -0.032(2) Si09 0.086(3) 0.078(3) 0.062(3) -0.031(2) 0.036(3) -0.058(3) Si0A 0.063(3) 0.071(3) 0.062(3) 0.001(2) 0.019(2) -0.030(2) Si0B 0.066(3) 0.072(3) 0.062(3) 0.000(2) 0.005(2) -0.032(2) Si0C 0.083(3) 0.088(3) 0.054(3) -0.021(2) 0.027(2) -0.058(3) Si0D 0.076(3) 0.076(3) 0.044(2) -0.010(2) 0.018(2) -0.038(3) Si0E 0.082(3) 0.053(3) 0.073(3) 0.007(2) -0.004(3) -0.034(2) Si0F 0.083(3) 0.062(3) 0.069(3) 0.015(2) -0.015(2) -0.037(3) Si0G 0.075(3) 0.086(3) 0.059(3) 0.001(2) 0.006(2) -0.037(3) Si0H 0.082(4) 0.059(3) 0.066(3) 0.001(2) 0.031(3) -0.016(3) Si0I 0.160(6) 0.055(3) 0.041(3) -0.006(2) 0.012(3) -0.041(3) Si0J 0.080(4) 0.144(5) 0.055(3) 0.006(3) 0.017(3) -0.058(4) Si0K 0.127(5) 0.067(3) 0.099(4) -0.018(3) 0.069(4) -0.040(3) O1 0.076(7) 0.048(5) 0.048(6) -0.007(4) 0.006(5) -0.028(5) O2 0.080(7) 0.053(5) 0.041(5) -0.012(4) 0.018(5) -0.029(5) O3 0.100(9) 0.054(6) 0.061(7) -0.015(5) 0.046(6) -0.031(6) O4 0.070(7) 0.055(6) 0.062(6) -0.008(5) 0.023(5) -0.023(5) C00P 0.046(8) 0.041(7) 0.048(8) -0.003(6) 0.016(7) -0.017(6) C00Q 0.026(7) 0.031(7) 0.053(9) -0.005(6) 0.018(6) -0.011(5) C00R 0.047(8) 0.027(6) 0.051(8) -0.009(6) 0.027(7) -0.013(6) C00S 0.056(9) 0.035(7) 0.042(8) -0.007(6) 0.021(7) -0.009(7) C00T 0.030(7) 0.050(8) 0.032(7) -0.008(6) 0.003(5) -0.013(6) C00U 0.064(9) 0.046(8) 0.024(7) -0.015(6) 0.027(6) -0.019(7) C00V 0.055(9) 0.030(7) 0.033(7) -0.002(6) 0.004(6) -0.015(6) C00W 0.045(8) 0.038(7) 0.044(8) 0.004(6) 0.002(6) -0.014(6) C00X 0.048(8) 0.048(8) 0.027(7) 0.004(6) 0.016(6) -0.012(7) C00Y 0.038(8) 0.051(8) 0.056(9) -0.021(7) 0.010(6) -0.032(7) C00Z 0.054(9) 0.042(8) 0.035(7) -0.015(6) 0.010(6) -0.018(7) C010 0.058(9) 0.035(7) 0.059(9) -0.014(7) -0.001(7) -0.025(7) C011 0.051(9) 0.043(8) 0.057(9) -0.006(7) 0.021(7) -0.024(7) C012 0.057(9) 0.029(7) 0.040(8) -0.009(6) 0.012(7) -0.010(6) C013 0.089(12) 0.053(9) 0.048(9) -0.022(7) 0.037(8) -0.032(9) C014 0.038(8) 0.037(7) 0.056(9) -0.011(6) -0.004(6) -0.007(6) C015 0.068(10) 0.056(9) 0.060(10) -0.024(7) 0.022(8) -0.033(8) C016 0.061(10) 0.022(7) 0.073(11) 0.008(7) 0.000(8) -0.004(7) C017 0.051(9) 0.056(9) 0.050(9) -0.001(7) 0.005(7) -0.021(7) C018 0.055(9) 0.031(7) 0.076(11) -0.003(7) 0.030(8) -0.024(7) C019 0.049(9) 0.055(9) 0.034(8) 0.016(7) -0.001(6) -0.019(7) C01A 0.047(9) 0.072(9) 0.040(8) -0.029(7) 0.014(7) -0.018(8) C01B 0.072(11) 0.063(9) 0.036(8) -0.020(7) 0.019(7) -0.020(8) C01C 0.063(10) 0.035(7) 0.057(9) 0.000(6) 0.010(7) -0.028(7) C01D 0.053(9) 0.045(8) 0.051(9) 0.003(6) 0.023(7) -0.030(7) C01E 0.071(11) 0.063(10) 0.071(11) -0.030(9) 0.019(9) -0.030(9) C01F 0.060(10) 0.036(8) 0.048(9) 0.009(7) 0.015(7) -0.015(7) C01G 0.084(12) 0.057(10) 0.041(9) 0.010(7) -0.014(8) -0.005(9) C01H 0.061(10) 0.050(9) 0.067(11) -0.003(8) 0.006(8) -0.006(8) C01I 0.035(8) 0.067(9) 0.078(11) -0.018(8) -0.001(7) -0.029(7) C01J 0.066(10) 0.037(7) 0.040(8) -0.009(6) 0.018(7) -0.019(7) C01K 0.049(9) 0.049(8) 0.051(9) 0.006(7) -0.011(7) -0.021(7) C01L 0.038(9) 0.099(12) 0.056(10) -0.003(8) -0.006(7) -0.025(8) C01M 0.056(9) 0.035(7) 0.069(10) -0.008(7) 0.000(7) -0.021(7) C01N 0.083(12) 0.054(9) 0.044(9) -0.009(7) 0.026(8) -0.026(8) C01O 0.054(9) 0.060(9) 0.053(9) -0.006(7) -0.007(7) -0.020(8) C01P 0.073(10) 0.047(8) 0.044(8) -0.024(7) 0.031(7) -0.026(8) C01Q 0.062(10) 0.104(12) 0.057(10) -0.028(9) 0.020(8) -0.047(10) C01R 0.067(10) 0.071(9) 0.021(7) -0.012(6) 0.003(6) -0.034(8) C01S 0.049(8) 0.063(8) 0.019(6) -0.001(6) -0.008(6) -0.025(7) C01T 0.073(11) 0.053(9) 0.054(10) -0.006(7) 0.019(8) -0.024(8) C01U 0.091(12) 0.083(11) 0.022(7) -0.008(7) -0.010(7) -0.029(9) C01V 0.058(10) 0.039(8) 0.067(10) 0.003(7) 0.002(8) -0.017(7) C01W 0.082(13) 0.089(12) 0.098(13) -0.054(11) 0.017(10) -0.049(10) C01X 0.063(10) 0.042(8) 0.067(10) 0.009(7) 0.027(8) -0.007(7) C01Y 0.080(11) 0.050(9) 0.053(9) -0.016(8) -0.001(8) -0.028(8) C01Z 0.079(12) 0.053(9) 0.065(11) -0.015(8) 0.000(9) -0.009(8) C020 0.086(12) 0.080(11) 0.040(9) -0.035(8) 0.004(8) -0.020(9) C021 0.093(13) 0.012(7) 0.079(12) 0.001(7) 0.018(10) 0.003(7) C022 0.080(12) 0.054(9) 0.065(11) -0.013(8) 0.022(9) -0.027(9) C023 0.083(12) 0.047(8) 0.058(10) -0.002(7) 0.002(8) -0.020(8) C024 0.066(11) 0.057(10) 0.104(13) -0.039(9) 0.012(9) -0.026(9) C025 0.067(11) 0.059(10) 0.056(10) -0.005(8) 0.003(8) -0.024(8) C027 0.053(9) 0.061(9) 0.058(9) 0.005(7) 0.000(7) -0.021(8) C028 0.061(10) 0.061(10) 0.077(11) 0.022(8) -0.003(8) -0.012(8) C029 0.077(12) 0.113(13) 0.058(10) -0.041(10) 0.033(9) -0.061(11) C02A 0.093(13) 0.062(10) 0.055(10) -0.017(8) 0.001(9) -0.030(9) C02B 0.067(10) 0.050(8) 0.064(10) -0.006(7) 0.006(8) -0.023(8) C02C 0.097(14) 0.064(10) 0.080(12) 0.012(9) -0.003(10) -0.041(10) C02D 0.093(13) 0.033(8) 0.091(12) 0.015(8) -0.020(10) -0.029(8) C02E 0.102(14) 0.049(9) 0.068(11) -0.029(8) -0.006(10) -0.028(9) C02F 0.069(12) 0.103(13) 0.121(16) -0.034(12) 0.047(11) -0.053(11) C02G 0.111(14) 0.025(7) 0.068(11) -0.015(7) 0.014(10) -0.028(9) C02H 0.060(11) 0.084(12) 0.091(13) -0.008(10) 0.021(10) -0.013(9) C02I 0.069(12) 0.128(15) 0.070(12) -0.019(11) 0.004(9) -0.040(11) C02J 0.074(12) 0.060(10) 0.083(12) 0.007(8) -0.006(9) -0.007(9) C02K 0.043(9) 0.042(8) 0.106(13) 0.015(8) -0.007(8) -0.021(7) C02L 0.114(16) 0.087(12) 0.095(14) -0.045(11) 0.038(12) -0.041(12) C02M 0.110(14) 0.022(7) 0.058(10) -0.007(7) -0.001(9) -0.020(8) C02N 0.043(9) 0.061(9) 0.083(11) 0.007(8) 0.011(8) -0.028(8) C02O 0.053(10) 0.112(13) 0.049(9) -0.020(9) 0.012(8) -0.027(9) C02P 0.088(13) 0.066(11) 0.080(12) -0.006(9) -0.005(10) -0.016(10) C02R 0.100(14) 0.079(11) 0.093(13) 0.008(10) 0.033(11) -0.054(11) C02S 0.153(18) 0.064(10) 0.038(9) -0.006(8) 0.015(10) -0.029(11) C02T 0.133(17) 0.060(10) 0.082(13) -0.010(9) -0.025(11) -0.038(11) C02U 0.088(13) 0.052(10) 0.101(14) 0.023(9) -0.014(10) -0.030(9) C02V 0.145(17) 0.109(13) 0.035(9) -0.037(9) 0.032(10) -0.084(13) C02W 0.101(14) 0.057(9) 0.062(10) 0.010(8) 0.016(9) -0.027(9) C02X 0.060(11) 0.071(11) 0.091(13) -0.009(9) 0.022(9) -0.021(9) C02Y 0.116(15) 0.080(11) 0.053(10) -0.021(9) -0.010(9) -0.047(11) C02Z 0.095(14) 0.053(10) 0.110(14) -0.014(9) 0.007(11) -0.037(10) C030 0.066(12) 0.097(13) 0.079(12) 0.001(10) -0.003(9) -0.027(10) C031 0.077(11) 0.077(10) 0.053(10) -0.021(8) 0.000(8) -0.032(9) C032 0.154(18) 0.102(13) 0.021(8) -0.020(8) 0.024(10) -0.048(13) C033 0.061(11) 0.076(11) 0.118(15) -0.025(10) 0.028(10) -0.034(9) C034 0.122(17) 0.163(19) 0.055(11) 0.000(11) 0.008(11) -0.077(15) C035 0.160(19) 0.124(15) 0.057(11) -0.017(10) 0.014(11) -0.105(15) C036 0.144(18) 0.079(12) 0.078(13) 0.020(9) -0.018(12) -0.072(13) C037 0.159(19) 0.100(13) 0.035(9) 0.021(8) -0.031(10) -0.081(13) C038 0.043(9) 0.075(11) 0.107(14) -0.006(10) 0.019(9) -0.021(8) C03A 0.039(9) 0.074(11) 0.21(2) -0.087(13) -0.027(11) 0.001(8) C03B 0.17(2) 0.086(13) 0.112(15) -0.060(12) 0.040(14) -0.096(14) C03C 0.065(12) 0.061(10) 0.120(15) 0.016(10) -0.013(10) -0.018(9) C03D 0.087(14) 0.072(11) 0.099(14) 0.026(10) -0.021(11) -0.018(10) C03F 0.116(16) 0.057(10) 0.071(12) -0.027(9) 0.016(11) -0.004(10) C03G 0.158(19) 0.087(12) 0.058(11) -0.016(9) -0.004(11) -0.073(13) C03I 0.131(18) 0.090(13) 0.090(14) 0.015(11) 0.065(13) -0.014(12) C03K 0.107(16) 0.063(11) 0.122(16) 0.032(10) -0.015(12) -0.028(11) C03L 0.120(18) 0.076(12) 0.103(15) -0.003(11) 0.013(13) -0.011(12) C03M 0.19(2) 0.097(14) 0.069(12) 0.000(10) 0.041(14) -0.083(15) C03N 0.110(16) 0.157(18) 0.041(10) -0.016(11) 0.029(10) -0.049(14) C03O 0.35(4) 0.107(15) 0.037(11) -0.033(10) 0.031(16) -0.11(2) C03P 0.15(2) 0.106(15) 0.139(19) -0.062(14) 0.044(16) -0.081(15) C03Q 0.16(2) 0.114(16) 0.18(2) -0.106(17) 0.061(18) -0.078(16) C03R 0.14(2) 0.18(2) 0.102(17) -0.091(17) 0.020(15) -0.026(17) C03S 0.107(16) 0.164(19) 0.033(9) -0.021(11) 0.015(10) -0.017(14) C03T 0.15(2) 0.078(12) 0.108(15) -0.029(11) 0.081(14) -0.048(13) C03U 0.092(16) 0.073(13) 0.26(3) 0.027(15) 0.031(17) -0.054(12) C03V 0.110(19) 0.22(3) 0.087(16) 0.026(16) 0.026(13) -0.058(18) C03W 0.13(2) 0.065(12) 0.16(2) 0.038(13) 0.045(17) -0.012(12) C03X 0.25(3) 0.076(13) 0.101(16) 0.009(11) -0.093(17) -0.058(16) C03Y 0.17(3) 0.105(18) 0.29(4) -0.15(2) -0.01(2) 0.005(17) C03Z 0.31(4) 0.27(3) 0.17(2) -0.18(2) 0.13(3) -0.25(3) C040 0.56(7) 0.073(15) 0.18(3) 0.017(15) -0.24(3) -0.10(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O2 Si01 C02K 103.3(6) O2 Si01 C00V 105.6(5) C02K Si01 C00V 110.8(6) O2 Si01 C00Q 107.8(5) C02K Si01 C00Q 114.6(7) C00V Si01 C00Q 113.8(5) C01O Si02 C020 108.9(7) C01O Si02 C028 105.7(6) C020 Si02 C028 106.9(7) C01O Si02 C00P 112.9(6) C020 Si02 C00P 108.0(6) C028 Si02 C00P 114.2(6) O1 Si03 C01M 101.8(5) O1 Si03 C00Z 107.2(5) C01M Si03 C00Z 110.1(6) O1 Si03 C012 107.1(5) C01M Si03 C012 117.6(6) C00Z Si03 C012 112.0(5) O4 Si04 C01K 103.0(5) O4 Si04 C014 103.2(5) C01K Si04 C014 109.7(6) O4 Si04 C00U 92.1(5) C01K Si04 C00U 124.9(6) C014 Si04 C00U 117.8(6) C01U Si05 C02B 109.8(7) C01U Si05 C02J 107.3(7) C02B Si05 C02J 104.5(6) C01U Si05 C00W 107.3(6) C02B Si05 C00W 111.2(6) C02J Si05 C00W 116.6(7) O3 Si06 C02D 102.5(6) O3 Si06 C00T 101.7(5) C02D Si06 C00T 108.5(6) O3 Si06 C00R 92.2(5) C02D Si06 C00R 125.1(6) C00T Si06 C00R 119.8(6) C02A Si07 C032 108.2(8) C02A Si07 C02W 108.9(7) C032 Si07 C02W 108.5(7) C02A Si07 C01J 110.3(6) C032 Si07 C01J 112.6(7) C02W Si07 C01J 108.3(7) C03N Si08 C00P 106.2(8) C03N Si08 C02Z 110.8(8) C00P Si08 C02Z 115.3(6) C03N Si08 C02H 110.2(8) C00P Si08 C02H 109.8(6) C02Z Si08 C02H 104.6(8) C03H Si09 C03E 105.2(7) C03H Si09 C026 111.1(7) C03E Si09 C026 105.6(7) C03H Si09 C01D 108.1(7) C03E Si09 C01D 116.1(7) C026 Si09 C01D 110.6(6) C03U Si0A C01L 106.6(9) C03U Si0A C03S 110.8(10) C01L Si0A C03S 107.9(7) C03U Si0A C00W 114.6(7) C01L Si0A C00W 109.3(6) C03S Si0A C00W 107.4(7) C030 Si0B C02P 106.9(8) C030 Si0B C031 106.1(7) C02P Si0B C031 104.2(7) C030 Si0B C01R 111.9(7) C02P Si0B C01R 112.5(7) C031 Si0B C01R 114.5(6) C029 Si0C C035 105.6(8) C029 Si0C C01C 109.7(6) C035 Si0C C01C 116.6(7) C029 Si0C C02V 112.0(7) C035 Si0C C02V 105.9(7) C01C Si0C C02V 107.1(7) C034 Si0D C01X 107.0(8) C034 Si0D C01S 115.0(7) C01X Si0D C01S 109.5(5) C034 Si0D C02R 107.1(8) C01X Si0D C02R 109.0(8) C01S Si0D C02R 109.0(6) C03J Si0E C02Q 109.5(9) C03J Si0E C039 103.2(8) C02Q Si0E C039 106.6(7) C03J Si0E C01D 111.6(7) C02Q Si0E C01D 109.0(7) C039 Si0E C01D 116.6(7) C03C Si0F C037 110.2(8) C03C Si0F C03K 101.9(8) C037 Si0F C03K 106.6(7) C03C Si0F C01C 111.5(6) C037 Si0F C01C 108.9(7) C03K Si0F C01C 117.3(7) C02I Si0G C03D 108.4(8) C02I Si0G C03G 101.4(8) C03D Si0G C03G 108.5(8) C02I Si0G C01S 113.6(6) C03D Si0G C01S 109.0(7) C03G Si0G C01S 115.5(7) C03L Si0H C02X 107.2(8) C03L Si0H C03I 109.4(8) C02X Si0H C03I 107.0(9) C03L Si0H C01J 112.5(8) C02X Si0H C01J 110.7(6) C03I Si0H C01J 109.9(7) C03O Si0I C02T 107.5(10) C03O Si0I C02S 108.2(7) C02T Si0I C02S 110.1(7) C03O Si0I C01P 112.6(9) C02T Si0I C01P 109.7(7) C02S Si0I C01P 108.7(7) C03V Si0J C02O 112.3(9) C03V Si0J C01R 111.3(8) C02O Si0J C01R 110.4(6) C03V Si0J C03R 108.2(10) C02O Si0J C03R 101.9(9) C01R Si0J C03R 112.4(8) C03W Si0K C03M 105.4(9) C03W Si0K C03T 109.1(10) C03M Si0K C03T 109.8(7) C03W Si0K C01P 110.3(8) C03M Si0K C01P 112.2(8) C03T Si0K C01P 109.9(7) Si03 O1 H68 109.5 Si01 O2 H235 109.5 C01P O3 Si06 116.6(7) C01J O4 Si04 117.3(7) C010 C00P Si08 106.4(9) C010 C00P Si02 116.0(8) Si08 C00P Si02 117.6(6) C010 C00P H116 105.2 Si08 C00P H116 105.2 Si02 C00P H116 105.2 C00Y C00Q C019 116.9(11) C00Y C00Q Si01 121.1(10) C019 C00Q Si01 122.0(9) C013 C00R C00S 117.6(11) C013 C00R Si06 107.1(8) C00S C00R Si06 134.9(10) C00R C00S C018 118.7(11) C00R C00S C01D 123.8(12) C018 C00S C01D 117.4(11) C00V C00T C015 120.5(11) C00V C00T Si06 119.3(9) C015 C00T Si06 119.7(9) C011 C00U C00X 115.7(11) C011 C00U Si04 107.2(8) C00X C00U Si04 136.9(9) C00T C00V C01H 121.9(12) C00T C00V Si01 120.8(9) C01H C00V Si01 117.2(9) C00Y C00W Si0A 108.7(9) C00Y C00W Si05 113.8(8) Si0A C00W Si05 117.1(6) C00Y C00W H117 105.4 Si0A C00W H117 105.4 Si05 C00W H117 105.4 C01F C00X C00U 121.1(11) C01F C00X C01C 117.4(10) C00U C00X C01C 121.4(12) C00Q C00Y C01G 120.4(12) C00Q C00Y C00W 127.8(11) C01G C00Y C00W 111.7(11) C014 C00Z C01A 121.4(11) C014 C00Z Si03 123.4(9) C01A C00Z Si03 114.9(8) C012 C010 C016 120.3(12) C012 C010 C00P 127.1(11) C016 C010 C00P 112.6(11) C01B C011 C00U 121.6(11) C01B C011 C01J 118.0(12) C00U C011 C01J 120.3(12) C010 C012 C017 117.1(11) C010 C012 Si03 124.8(10) C017 C012 Si03 117.9(9) C01N C013 C00R 120.8(12) C01N C013 C01P 120.3(12) C00R C013 C01P 118.8(12) C00Z C014 C01I 121.8(11) C00Z C014 Si04 116.4(9) C01I C014 Si04 121.2(9) C02F C015 C00T 110.5(12) C02F C015 H168 109.6 C00T C015 H168 109.6 C02F C015 H169 109.6 C00T C015 H169 109.6 H168 C015 H169 108.1 C025 C016 C010 120.7(12) C025 C016 H1 119.6 C010 C016 H1 119.6 C01Y C017 C012 118.8(12) C01Y C017 C01S 114.6(12) C012 C017 C01S 126.5(12) C022 C018 C00S 124.1(12) C022 C018 H188 117.9 C00S C018 H188 117.9 C01E C019 C00Q 119.4(11) C01E C019 C01R 115.4(12) C00Q C019 C01R 125.1(12) C01Z C01A C00Z 111.6(10) C01Z C01A H2 109.3 C00Z C01A H2 109.3 C01Z C01A H3 109.3 C00Z C01A H3 109.3 H2 C01A H3 108.0 C011 C01B C01T 122.9(13) C011 C01B H69 118.5 C01T C01B H69 118.5 C00X C01C Si0C 113.5(9) C00X C01C Si0F 107.5(8) Si0C C01C Si0F 113.0(6) C00X C01C H118 107.5 Si0C C01C H118 107.5 Si0F C01C H118 107.5 C00S C01D Si0E 111.0(8) C00S C01D Si09 113.2(10) Si0E C01D Si09 112.1(6) C00S C01D H236 106.7 Si0E C01D H236 106.7 Si09 C01D H236 106.7 C021 C01E C019 123.5(14) C021 C01E H119 118.2 C019 C01E H119 118.2 C01T C01F C00X 123.0(12) C01T C01F H70 118.5 C00X C01F H70 118.5 C021 C01G C00Y 123.7(13) C021 C01G H120 118.2 C00Y C01G H120 118.2 C023 C01H C00V 109.4(11) C023 C01H H170 109.8 C00V C01H H170 109.8 C023 C01H H171 109.8 C00V C01H H171 109.8 H170 C01H H171 108.2 C014 C01I C01Q 109.8(11) C014 C01I H4 109.7 C01Q C01I H4 109.7 C014 C01I H5 109.7 C01Q C01I H5 109.7 H4 C01I H5 108.2 C011 C01J O4 102.7(10) C011 C01J Si0H 110.6(9) O4 C01J Si0H 102.8(8) C011 C01J Si07 112.5(10) O4 C01J Si07 105.4(7) Si0H C01J Si07 120.6(7) C01M C01K C01V 122.3(12) C01M C01K Si04 119.1(10) C01V C01K Si04 118.3(9) Si0A C01L H121 109.5 Si0A C01L H122 109.5 H121 C01L H122 109.5 Si0A C01L H123 109.5 H121 C01L H123 109.5 H122 C01L H123 109.5 C01K C01M C02N 122.2(12) C01K C01M Si03 121.8(11) C02N C01M Si03 116.0(9) C013 C01N C022 123.3(13) C013 C01N H189 118.4 C022 C01N H189 118.4 Si02 C01O H6 109.5 Si02 C01O H7 109.5 H6 C01O H7 109.5 Si02 C01O H8 109.5 H6 C01O H8 109.5 H7 C01O H8 109.5 O3 C01P C013 104.7(10) O3 C01P Si0K 103.5(9) C013 C01P Si0K 111.2(9) O3 C01P Si0I 104.6(8) C013 C01P Si0I 111.0(10) Si0K C01P Si0I 120.2(7) C01I C01Q H9 109.5 C01I C01Q H10 109.5 H9 C01Q H10 109.5 C01I C01Q H11 109.5 H9 C01Q H11 109.5 H10 C01Q H11 109.5 C019 C01R Si0J 111.1(10) C019 C01R Si0B 111.7(9) Si0J C01R Si0B 112.7(6) C019 C01R H124 107.0 Si0J C01R H124 107.0 Si0B C01R H124 107.0 C017 C01S Si0D 111.6(9) C017 C01S Si0G 111.3(9) Si0D C01S Si0G 115.3(6) C017 C01S H125 106.0 Si0D C01S H125 106.0 Si0G C01S H125 106.0 C01F C01T C01B 115.5(13) C01F C01T C02M 121.1(12) C01B C01T C02M 123.5(13) Si05 C01U H126 109.5 Si05 C01U H127 109.5 H126 C01U H127 109.5 Si05 C01U H128 109.5 H126 C01U H128 109.5 H127 C01U H128 109.5 C02C C01V C01K 110.9(11) C02C C01V H12 109.5 C01K C01V H12 109.5 C02C C01V H13 109.5 C01K C01V H13 109.5 H12 C01V H13 108.1 C02E C01W H14 109.5 C02E C01W H15 109.5 H14 C01W H15 109.5 C02E C01W H16 109.5 H14 C01W H16 109.5 H15 C01W H16 109.5 Si0D C01X H17 109.5 Si0D C01X H18 109.5 H17 C01X H18 109.5 Si0D C01X H19 109.5 H17 C01X H19 109.5 H18 C01X H19 109.5 C025 C01Y C017 125.9(14) C025 C01Y H20 117.1 C017 C01Y H20 117.1 C01A C01Z H21 109.5 C01A C01Z H22 109.5 H21 C01Z H22 109.5 C01A C01Z H23 109.5 H21 C01Z H23 109.5 H22 C01Z H23 109.5 Si02 C020 H24 109.5 Si02 C020 H25 109.5 H24 C020 H25 109.5 Si02 C020 H26 109.5 H24 C020 H26 109.5 H25 C020 H26 109.5 C01E C021 C01G 116.0(14) C01E C021 C03F 121.4(15) C01G C021 C03F 122.6(13) C018 C022 C01N 115.4(13) C018 C022 C02G 122.1(13) C01N C022 C02G 122.5(14) C01H C023 H172 109.5 C01H C023 H173 109.5 H172 C023 H173 109.5 C01H C023 H174 109.5 H172 C023 H174 109.5 H173 C023 H174 109.5 C02E C024 H27 109.5 C02E C024 H28 109.5 H27 C024 H28 109.5 C02E C024 H29 109.5 H27 C024 H29 109.5 H28 C024 H29 109.5 C01Y C025 C016 116.9(13) C01Y C025 C02E 122.4(14) C016 C025 C02E 120.7(13) Si09 C026 H190 109.5 Si09 C026 H191 109.5 H190 C026 H191 109.5 Si09 C026 H192 109.5 H190 C026 H192 109.5 H191 C026 H192 109.5 C033 C027 C02K 110.1(13) C033 C027 H175 109.6 C02K C027 H175 109.6 C033 C027 H176 109.6 C02K C027 H176 109.6 H175 C027 H176 108.1 Si02 C028 H30 109.5 Si02 C028 H31 109.5 H30 C028 H31 109.5 Si02 C028 H32 109.5 H30 C028 H32 109.5 H31 C028 H32 109.5 Si0C C029 H71 109.5 Si0C C029 H72 109.5 H71 C029 H72 109.5 Si0C C029 H73 109.5 H71 C029 H73 109.5 H72 C029 H73 109.5 Si07 C02A H74 109.5 Si07 C02A H75 109.5 H74 C02A H75 109.5 Si07 C02A H76 109.5 H74 C02A H76 109.5 H75 C02A H76 109.5 Si05 C02B H129 109.5 Si05 C02B H130 109.5 H129 C02B H130 109.5 Si05 C02B H131 109.5 H129 C02B H131 109.5 H130 C02B H131 109.5 C01V C02C H33 109.5 C01V C02C H34 109.5 H33 C02C H34 109.5 C01V C02C H35 109.5 H33 C02C H35 109.5 H34 C02C H35 109.5 C02K C02D C02U 119.6(15) C02K C02D Si06 119.6(12) C02U C02D Si06 120.1(10) C01W C02E C025 111.4(13) C01W C02E C024 112.0(12) C025 C02E C024 113.4(13) C01W C02E C02L 108.0(13) C025 C02E C02L 106.7(12) C024 C02E C02L 104.8(13) C015 C02F H177 109.5 C015 C02F H178 109.5 H177 C02F H178 109.5 C015 C02F H179 109.5 H177 C02F H179 109.5 H178 C02F H179 109.5 C03Z C02G C03Y 108.5(17) C03Z C02G C040 108(2) C03Y C02G C040 108.2(19) C03Z C02G C022 113.2(13) C03Y C02G C022 108.9(15) C040 C02G C022 110.2(13) Si08 C02H H36 109.5 Si08 C02H H37 109.5 H36 C02H H37 109.5 Si08 C02H H38 109.5 H36 C02H H38 109.5 H37 C02H H38 109.5 Si0G C02I H39 109.5 Si0G C02I H40 109.5 H39 C02I H40 109.5 Si0G C02I H41 109.5 H39 C02I H41 109.5 H40 C02I H41 109.5 Si05 C02J H132 109.5 Si05 C02J H133 109.5 H132 C02J H133 109.5 Si05 C02J H134 109.5 H132 C02J H134 109.5 H133 C02J H134 109.5 C02D C02K C027 124.3(13) C02D C02K Si01 120.4(12) C027 C02K Si01 115.0(9) C02E C02L H42 109.5 C02E C02L H43 109.5 H42 C02L H43 109.5 C02E C02L H44 109.5 H42 C02L H44 109.5 H43 C02L H44 109.5 C03Q C02M C03B 106.4(13) C03Q C02M C03X 113.7(16) C03B C02M C03X 107.1(17) C03Q C02M C01T 107.2(14) C03B C02M C01T 113.1(12) C03X C02M C01T 109.4(12) C01M C02N C038 108.1(13) C01M C02N H45 110.1 C038 C02N H45 110.1 C01M C02N H46 110.1 C038 C02N H46 110.1 H45 C02N H46 108.4 Si0J C02O H135 109.5 Si0J C02O H136 109.5 H135 C02O H136 109.5 Si0J C02O H137 109.5 H135 C02O H137 109.5 H136 C02O H137 109.5 Si0B C02P H138 109.5 Si0B C02P H139 109.5 H138 C02P H139 109.5 Si0B C02P H140 109.5 H138 C02P H140 109.5 H139 C02P H140 109.5 Si0E C02Q H193 109.5 Si0E C02Q H194 109.5 H193 C02Q H194 109.5 Si0E C02Q H195 109.5 H193 C02Q H195 109.5 H194 C02Q H195 109.5 Si0D C02R H47 109.5 Si0D C02R H48 109.5 H47 C02R H48 109.5 Si0D C02R H49 109.5 H47 C02R H49 109.5 H48 C02R H49 109.5 Si0I C02S H196 109.5 Si0I C02S H197 109.5 H196 C02S H197 109.5 Si0I C02S H198 109.5 H196 C02S H198 109.5 H197 C02S H198 109.5 Si0I C02T H199 109.5 Si0I C02T H200 109.5 H199 C02T H200 109.5 Si0I C02T H201 109.5 H199 C02T H201 109.5 H200 C02T H201 109.5 C036 C02U C02D 109.5(14) C036 C02U H180 109.8 C02D C02U H180 109.8 C036 C02U H181 109.8 C02D C02U H181 109.8 H180 C02U H181 108.2 Si0C C02V H77 109.5 Si0C C02V H78 109.5 H77 C02V H78 109.5 Si0C C02V H79 109.5 H77 C02V H79 109.5 H78 C02V H79 109.5 Si07 C02W H80 109.5 Si07 C02W H81 109.5 H80 C02W H81 109.5 Si07 C02W H82 109.5 H80 C02W H82 109.5 H81 C02W H82 109.5 Si0H C02X H83 109.5 Si0H C02X H84 109.5 H83 C02X H84 109.5 Si0H C02X H85 109.5 H83 C02X H85 109.5 H84 C02X H85 109.5 C03F C02Y H141 109.5 C03F C02Y H142 109.5 H141 C02Y H142 109.5 C03F C02Y H143 109.5 H141 C02Y H143 109.5 H142 C02Y H143 109.5 Si08 C02Z H50 109.5 Si08 C02Z H51 109.5 H50 C02Z H51 109.5 Si08 C02Z H52 109.5 H50 C02Z H52 109.5 H51 C02Z H52 109.5 Si0B C030 H144 109.5 Si0B C030 H145 109.5 H144 C030 H145 109.5 Si0B C030 H146 109.5 H144 C030 H146 109.5 H145 C030 H146 109.5 Si0B C031 H147 109.5 Si0B C031 H148 109.5 H147 C031 H148 109.5 Si0B C031 H149 109.5 H147 C031 H149 109.5 H148 C031 H149 109.5 Si07 C032 H86 109.5 Si07 C032 H87 109.5 H86 C032 H87 109.5 Si07 C032 H88 109.5 H86 C032 H88 109.5 H87 C032 H88 109.5 C027 C033 H182 109.5 C027 C033 H183 109.5 H182 C033 H183 109.5 C027 C033 H184 109.5 H182 C033 H184 109.5 H183 C033 H184 109.5 Si0D C034 H53 109.5 Si0D C034 H54 109.5 H53 C034 H54 109.5 Si0D C034 H55 109.5 H53 C034 H55 109.5 H54 C034 H55 109.5 Si0C C035 H89 109.5 Si0C C035 H90 109.5 H89 C035 H90 109.5 Si0C C035 H91 109.5 H89 C035 H91 109.5 H90 C035 H91 109.5 C02U C036 H185 109.5 C02U C036 H186 109.5 H185 C036 H186 109.5 C02U C036 H187 109.5 H185 C036 H187 109.5 H186 C036 H187 109.5 Si0F C037 H92 109.5 Si0F C037 H93 109.5 H92 C037 H93 109.5 Si0F C037 H94 109.5 H92 C037 H94 109.5 H93 C037 H94 109.5 C02N C038 H56 109.5 C02N C038 H57 109.5 H56 C038 H57 109.5 C02N C038 H58 109.5 H56 C038 H58 109.5 H57 C038 H58 109.5 Si0E C039 H202 109.5 Si0E C039 H203 109.5 H202 C039 H203 109.5 Si0E C039 H204 109.5 H202 C039 H204 109.5 H203 C039 H204 109.5 C03F C03A H150 109.5 C03F C03A H151 109.5 H150 C03A H151 109.5 C03F C03A H152 109.5 H150 C03A H152 109.5 H151 C03A H152 109.5 C02M C03B H95 109.5 C02M C03B H96 109.5 H95 C03B H96 109.5 C02M C03B H97 109.5 H95 C03B H97 109.5 H96 C03B H97 109.5 Si0F C03C H98 109.5 Si0F C03C H99 109.5 H98 C03C H99 109.5 Si0F C03C H100 109.5 H98 C03C H100 109.5 H99 C03C H100 109.5 Si0G C03D H59 109.5 Si0G C03D H60 109.5 H59 C03D H60 109.5 Si0G C03D H61 109.5 H59 C03D H61 109.5 H60 C03D H61 109.5 Si09 C03E H205 109.5 Si09 C03E H206 109.5 H205 C03E H206 109.5 Si09 C03E H207 109.5 H205 C03E H207 109.5 H206 C03E H207 109.5 C02Y C03F C03A 113.5(14) C02Y C03F C021 115.3(13) C03A C03F C021 109.7(15) C02Y C03F C03P 101.7(16) C03A C03F C03P 106.2(14) C021 C03F C03P 109.7(12) Si0G C03G H62 109.5 Si0G C03G H63 109.5 H62 C03G H63 109.5 Si0G C03G H64 109.5 H62 C03G H64 109.5 H63 C03G H64 109.5 Si09 C03H H208 109.5 Si09 C03H H209 109.5 H208 C03H H209 109.5 Si09 C03H H210 109.5 H208 C03H H210 109.5 H209 C03H H210 109.5 Si0H C03I H101 109.5 Si0H C03I H102 109.5 H101 C03I H102 109.5 Si0H C03I H103 109.5 H101 C03I H103 109.5 H102 C03I H103 109.5 Si0E C03J H211 109.5 Si0E C03J H212 109.5 H211 C03J H212 109.5 Si0E C03J H213 109.5 H211 C03J H213 109.5 H212 C03J H213 109.5 Si0F C03K H104 109.5 Si0F C03K H105 109.5 H104 C03K H105 109.5 Si0F C03K H106 109.5 H104 C03K H106 109.5 H105 C03K H106 109.5 Si0H C03L H107 109.5 Si0H C03L H108 109.5 H107 C03L H108 109.5 Si0H C03L H109 109.5 H107 C03L H109 109.5 H108 C03L H109 109.5 Si0K C03M H214 109.5 Si0K C03M H215 109.5 H214 C03M H215 109.5 Si0K C03M H216 109.5 H214 C03M H216 109.5 H215 C03M H216 109.5 Si08 C03N H65 109.5 Si08 C03N H66 109.5 H65 C03N H66 109.5 Si08 C03N H67 109.5 H65 C03N H67 109.5 H66 C03N H67 109.5 Si0I C03O H217 109.5 Si0I C03O H218 109.5 H217 C03O H218 109.5 Si0I C03O H219 109.5 H217 C03O H219 109.5 H218 C03O H219 109.5 C03F C03P H153 109.5 C03F C03P H154 109.5 H153 C03P H154 109.5 C03F C03P H155 109.5 H153 C03P H155 109.5 H154 C03P H155 109.5 C02M C03Q H110 109.5 C02M C03Q H111 109.5 H110 C03Q H111 109.5 C02M C03Q H112 109.5 H110 C03Q H112 109.5 H111 C03Q H112 109.5 Si0J C03R H156 109.5 Si0J C03R H157 109.5 H156 C03R H157 109.5 Si0J C03R H158 109.5 H156 C03R H158 109.5 H157 C03R H158 109.5 Si0A C03S H159 109.5 Si0A C03S H160 109.5 H159 C03S H160 109.5 Si0A C03S H161 109.5 H159 C03S H161 109.5 H160 C03S H161 109.5 Si0K C03T H220 109.5 Si0K C03T H221 109.5 H220 C03T H221 109.5 Si0K C03T H222 109.5 H220 C03T H222 109.5 H221 C03T H222 109.5 Si0A C03U H162 109.5 Si0A C03U H163 109.5 H162 C03U H163 109.5 Si0A C03U H164 109.5 H162 C03U H164 109.5 H163 C03U H164 109.5 Si0J C03V H165 109.5 Si0J C03V H166 109.5 H165 C03V H166 109.5 Si0J C03V H167 109.5 H165 C03V H167 109.5 H166 C03V H167 109.5 Si0K C03W H223 109.5 Si0K C03W H224 109.5 H223 C03W H224 109.5 Si0K C03W H225 109.5 H223 C03W H225 109.5 H224 C03W H225 109.5 C02M C03X H113 109.5 C02M C03X H114 109.5 H113 C03X H114 109.5 C02M C03X H115 109.5 H113 C03X H115 109.5 H114 C03X H115 109.5 C02G C03Y H226 109.5 C02G C03Y H227 109.5 H226 C03Y H227 109.5 C02G C03Y H228 109.5 H226 C03Y H228 109.5 H227 C03Y H228 109.5 C02G C03Z H229 109.5 C02G C03Z H230 109.5 H229 C03Z H230 109.5 C02G C03Z H231 109.5 H229 C03Z H231 109.5 H230 C03Z H231 109.5 C02G C040 H232 109.5 C02G C040 H233 109.5 H232 C040 H233 109.5 C02G C040 H234 109.5 H232 C040 H234 109.5 H233 C040 H234 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si01 O2 1.670(8) Si01 C02K 1.878(14) Si01 C00V 1.880(13) Si01 C00Q 1.940(12) Si02 C01O 1.829(13) Si02 C020 1.835(13) Si02 C028 1.866(14) Si02 C00P 1.872(13) Si03 O1 1.690(8) Si03 C01M 1.867(13) Si03 C00Z 1.888(13) Si03 C012 1.912(12) Si04 O4 1.709(9) Si04 C01K 1.835(14) Si04 C014 1.864(12) Si04 C00U 1.889(12) Si05 C01U 1.816(13) Si05 C02B 1.867(13) Si05 C02J 1.891(14) Si05 C00W 1.906(12) Si06 O3 1.705(9) Si06 C02D 1.826(17) Si06 C00T 1.847(12) Si06 C00R 1.889(12) Si07 C02A 1.814(14) Si07 C032 1.837(14) Si07 C02W 1.878(13) Si07 C01J 1.904(15) Si08 C03N 1.854(15) Si08 C00P 1.865(12) Si08 C02Z 1.888(14) Si08 C02H 1.894(16) Si09 C03H 1.845(15) Si09 C03E 1.852(15) Si09 C026 1.880(15) Si09 C01D 1.907(12) Si0A C03U 1.868(16) Si0A C01L 1.877(14) Si0A C03S 1.881(16) Si0A C00W 1.886(12) Si0B C030 1.824(15) Si0B C02P 1.855(15) Si0B C031 1.874(13) Si0B C01R 1.923(14) Si0C C029 1.840(17) Si0C C035 1.854(15) Si0C C01C 1.884(13) Si0C C02V 1.885(13) Si0D C034 1.849(16) Si0D C01X 1.852(15) Si0D C01S 1.886(12) Si0D C02R 1.896(14) Si0E C03J 1.829(18) Si0E C02Q 1.841(17) Si0E C039 1.894(16) Si0E C01D 1.905(14) Si0F C03C 1.854(16) Si0F C037 1.868(14) Si0F C03K 1.909(16) Si0F C01C 1.933(14) Si0G C02I 1.846(15) Si0G C03D 1.899(15) Si0G C03G 1.899(15) Si0G C01S 1.924(13) Si0H C03L 1.826(18) Si0H C02X 1.842(17) Si0H C03I 1.864(15) Si0H C01J 1.874(13) Si0I C03O 1.818(15) Si0I C02T 1.832(18) Si0I C02S 1.889(14) Si0I C01P 1.921(16) Si0J C03V 1.748(19) Si0J C02O 1.813(15) Si0J C01R 1.897(13) Si0J C03R 1.996(18) Si0K C03W 1.80(2) Si0K C03M 1.853(17) Si0K C03T 1.868(15) Si0K C01P 1.883(14) O1 H68 0.8400 O2 H235 0.8400 O3 C01P 1.504(15) O4 C01J 1.544(15) C00P C010 1.539(17) C00P H116 1.0000 C00Q C00Y 1.396(16) C00Q C019 1.433(17) C00R C013 1.391(17) C00R C00S 1.412(15) C00S C018 1.423(17) C00S C01D 1.513(16) C00T C00V 1.339(15) C00T C015 1.562(17) C00U C011 1.401(17) C00U C00X 1.431(15) C00V C01H 1.538(17) C00W C00Y 1.532(17) C00W H117 1.0000 C00X C01F 1.404(18) C00X C01C 1.546(17) C00Y C01G 1.409(17) C00Z C014 1.356(16) C00Z C01A 1.552(17) C010 C012 1.393(16) C010 C016 1.461(17) C011 C01B 1.387(17) C011 C01J 1.529(16) C012 C017 1.459(17) C013 C01N 1.375(18) C013 C01P 1.529(17) C014 C01I 1.535(16) C015 C02F 1.527(18) C015 H168 0.9900 C015 H169 0.9900 C016 C025 1.395(19) C016 H1 0.9500 C017 C01Y 1.373(17) C017 C01S 1.503(17) C018 C022 1.346(18) C018 H188 0.9500 C019 C01E 1.418(18) C019 C01R 1.505(16) C01A C01Z 1.544(18) C01A H2 0.9900 C01A H3 0.9900 C01B C01T 1.421(17) C01B H69 0.9500 C01C H118 1.0000 C01D H236 1.0000 C01E C021 1.369(18) C01E H119 0.9500 C01F C01T 1.373(18) C01F H70 0.9500 C01G C021 1.380(19) C01G H120 0.9500 C01H C023 1.532(18) C01H H170 0.9900 C01H H171 0.9900 C01I C01Q 1.545(17) C01I H4 0.9900 C01I H5 0.9900 C01K C01M 1.348(16) C01K C01V 1.541(17) C01L H121 0.9800 C01L H122 0.9800 C01L H123 0.9800 C01M C02N 1.536(18) C01N C022 1.408(17) C01N H189 0.9500 C01O H6 0.9800 C01O H7 0.9800 C01O H8 0.9800 C01Q H9 0.9800 C01Q H10 0.9800 C01Q H11 0.9800 C01R H124 1.0000 C01S H125 1.0000 C01T C02M 1.560(19) C01U H126 0.9800 C01U H127 0.9800 C01U H128 0.9800 C01V C02C 1.533(18) C01V H12 0.9900 C01V H13 0.9900 C01W C02E 1.50(2) C01W H14 0.9800 C01W H15 0.9800 C01W H16 0.9800 C01X H17 0.9800 C01X H18 0.9800 C01X H19 0.9800 C01Y C025 1.355(18) C01Y H20 0.9500 C01Z H21 0.9800 C01Z H22 0.9800 C01Z H23 0.9800 C020 H24 0.9800 C020 H25 0.9800 C020 H26 0.9800 C021 C03F 1.55(2) C022 C02G 1.561(19) C023 H172 0.9800 C023 H173 0.9800 C023 H174 0.9800 C024 C02E 1.52(2) C024 H27 0.9800 C024 H28 0.9800 C024 H29 0.9800 C025 C02E 1.520(18) C026 H190 0.9800 C026 H191 0.9800 C026 H192 0.9800 C027 C033 1.525(17) C027 C02K 1.543(19) C027 H175 0.9900 C027 H176 0.9900 C028 H30 0.9800 C028 H31 0.9800 C028 H32 0.9800 C029 H71 0.9800 C029 H72 0.9800 C029 H73 0.9800 C02A H74 0.9800 C02A H75 0.9800 C02A H76 0.9800 C02B H129 0.9800 C02B H130 0.9800 C02B H131 0.9800 C02C H33 0.9800 C02C H34 0.9800 C02C H35 0.9800 C02D C02K 1.336(17) C02D C02U 1.56(2) C02E C02L 1.60(2) C02F H177 0.9800 C02F H178 0.9800 C02F H179 0.9800 C02G C03Z 1.45(2) C02G C03Y 1.45(2) C02G C040 1.51(3) C02H H36 0.9800 C02H H37 0.9800 C02H H38 0.9800 C02I H39 0.9800 C02I H40 0.9800 C02I H41 0.9800 C02J H132 0.9800 C02J H133 0.9800 C02J H134 0.9800 C02L H42 0.9800 C02L H43 0.9800 C02L H44 0.9800 C02M C03Q 1.47(2) C02M C03B 1.471(19) C02M C03X 1.55(2) C02N C038 1.543(17) C02N H45 0.9900 C02N H46 0.9900 C02O H135 0.9800 C02O H136 0.9800 C02O H137 0.9800 C02P H138 0.9800 C02P H139 0.9800 C02P H140 0.9800 C02Q H193 0.9800 C02Q H194 0.9800 C02Q H195 0.9800 C02R H47 0.9800 C02R H48 0.9800 C02R H49 0.9800 C02S H196 0.9800 C02S H197 0.9800 C02S H198 0.9800 C02T H199 0.9800 C02T H200 0.9800 C02T H201 0.9800 C02U C036 1.54(2) C02U H180 0.9900 C02U H181 0.9900 C02V H77 0.9800 C02V H78 0.9800 C02V H79 0.9800 C02W H80 0.9800 C02W H81 0.9800 C02W H82 0.9800 C02X H83 0.9800 C02X H84 0.9800 C02X H85 0.9800 C02Y C03F 1.48(2) C02Y H141 0.9800 C02Y H142 0.9800 C02Y H143 0.9800 C02Z H50 0.9800 C02Z H51 0.9800 C02Z H52 0.9800 C030 H144 0.9800 C030 H145 0.9800 C030 H146 0.9800 C031 H147 0.9800 C031 H148 0.9800 C031 H149 0.9800 C032 H86 0.9800 C032 H87 0.9800 C032 H88 0.9800 C033 H182 0.9800 C033 H183 0.9800 C033 H184 0.9800 C034 H53 0.9800 C034 H54 0.9800 C034 H55 0.9800 C035 H89 0.9800 C035 H90 0.9800 C035 H91 0.9800 C036 H185 0.9800 C036 H186 0.9800 C036 H187 0.9800 C037 H92 0.9800 C037 H93 0.9800 C037 H94 0.9800 C038 H56 0.9800 C038 H57 0.9800 C038 H58 0.9800 C039 H202 0.9800 C039 H203 0.9800 C039 H204 0.9800 C03A C03F 1.49(2) C03A H150 0.9800 C03A H151 0.9800 C03A H152 0.9800 C03B H95 0.9800 C03B H96 0.9800 C03B H97 0.9800 C03C H98 0.9800 C03C H99 0.9800 C03C H100 0.9800 C03D H59 0.9800 C03D H60 0.9800 C03D H61 0.9800 C03E H205 0.9800 C03E H206 0.9800 C03E H207 0.9800 C03F C03P 1.64(2) C03G H62 0.9800 C03G H63 0.9800 C03G H64 0.9800 C03H H208 0.9800 C03H H209 0.9800 C03H H210 0.9800 C03I H101 0.9800 C03I H102 0.9800 C03I H103 0.9800 C03J H211 0.9800 C03J H212 0.9800 C03J H213 0.9800 C03K H104 0.9800 C03K H105 0.9800 C03K H106 0.9800 C03L H107 0.9800 C03L H108 0.9800 C03L H109 0.9800 C03M H214 0.9800 C03M H215 0.9800 C03M H216 0.9800 C03N H65 0.9800 C03N H66 0.9800 C03N H67 0.9800 C03O H217 0.9800 C03O H218 0.9800 C03O H219 0.9800 C03P H153 0.9800 C03P H154 0.9800 C03P H155 0.9800 C03Q H110 0.9800 C03Q H111 0.9800 C03Q H112 0.9800 C03R H156 0.9800 C03R H157 0.9800 C03R H158 0.9800 C03S H159 0.9800 C03S H160 0.9800 C03S H161 0.9800 C03T H220 0.9800 C03T H221 0.9800 C03T H222 0.9800 C03U H162 0.9800 C03U H163 0.9800 C03U H164 0.9800 C03V H165 0.9800 C03V H166 0.9800 C03V H167 0.9800 C03W H223 0.9800 C03W H224 0.9800 C03W H225 0.9800 C03X H113 0.9800 C03X H114 0.9800 C03X H115 0.9800 C03Y H226 0.9800 C03Y H227 0.9800 C03Y H228 0.9800 C03Z H229 0.9800 C03Z H230 0.9800 C03Z H231 0.9800 C040 H232 0.9800 C040 H233 0.9800 C040 H234 0.9800 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 C02D Si06 O3 C01P 132.5(10) C00T Si06 O3 C01P -115.3(10) C00R Si06 O3 C01P 5.8(10) C01K Si04 O4 C01J 132.3(9) C014 Si04 O4 C01J -113.4(9) C00U Si04 O4 C01J 5.8(9) C03N Si08 C00P C010 165.5(9) C02Z Si08 C00P C010 -71.4(10) C02H Si08 C00P C010 46.3(10) C03N Si08 C00P Si02 -62.5(10) C02Z Si08 C00P Si02 60.6(10) C02H Si08 C00P Si02 178.4(8) C01O Si02 C00P C010 -27.6(11) C020 Si02 C00P C010 -148.1(9) C028 Si02 C00P C010 93.1(10) C01O Si02 C00P Si08 -155.2(7) C020 Si02 C00P Si08 84.3(9) C028 Si02 C00P Si08 -34.4(10) O3 Si06 C00R C013 -7.4(10) C02D Si06 C00R C013 -114.4(11) C00T Si06 C00R C013 97.4(10) O3 Si06 C00R C00S -179.6(14) C02D Si06 C00R C00S 73.4(16) C00T Si06 C00R C00S -74.8(16) C013 C00R C00S C018 -0.4(19) Si06 C00R C00S C018 171.2(11) C013 C00R C00S C01D 175.5(12) Si06 C00R C00S C01D -13(2) O3 Si06 C00T C00V -63.7(11) C02D Si06 C00T C00V 43.9(11) C00R Si06 C00T C00V -163.2(9) O3 Si06 C00T C015 108.2(10) C02D Si06 C00T C015 -144.3(10) C00R Si06 C00T C015 8.7(12) O4 Si04 C00U C011 -5.7(10) C01K Si04 C00U C011 -113.2(10) C014 Si04 C00U C011 100.4(10) O4 Si04 C00U C00X 178.9(15) C01K Si04 C00U C00X 71.4(16) C014 Si04 C00U C00X -75.0(16) C015 C00T C00V C01H -7.3(17) Si06 C00T C00V C01H 164.5(9) C015 C00T C00V Si01 176.8(9) Si06 C00T C00V Si01 -11.4(14) O2 Si01 C00V C00T 90.8(10) C02K Si01 C00V C00T -20.4(12) C00Q Si01 C00V C00T -151.2(9) O2 Si01 C00V C01H -85.3(10) C02K Si01 C00V C01H 163.6(10) C00Q Si01 C00V C01H 32.7(11) C03U Si0A C00W C00Y -81.4(12) C01L Si0A C00W C00Y 38.2(10) C03S Si0A C00W C00Y 155.0(9) C03U Si0A C00W Si05 49.3(12) C01L Si0A C00W Si05 168.9(7) C03S Si0A C00W Si05 -74.3(9) C011 C00U C00X C01F -5.0(18) Si04 C00U C00X C01F 170.2(11) C011 C00U C00X C01C 172.2(12) Si04 C00U C00X C01C -13(2) C019 C00Q C00Y C01G -0.3(17) Si01 C00Q C00Y C01G -178.7(10) C019 C00Q C00Y C00W -179.5(11) Si01 C00Q C00Y C00W 2.1(17) Si0A C00W C00Y C00Q -102.6(12) Si05 C00W C00Y C00Q 124.9(12) Si0A C00W C00Y C01G 78.2(12) Si05 C00W C00Y C01G -54.3(13) O1 Si03 C00Z C014 93.1(11) C01M Si03 C00Z C014 -16.8(13) C012 Si03 C00Z C014 -149.7(10) O1 Si03 C00Z C01A -80.8(9) C01M Si03 C00Z C01A 169.3(8) C012 Si03 C00Z C01A 36.3(10) Si08 C00P C010 C012 -101.5(13) Si02 C00P C010 C012 125.5(13) Si08 C00P C010 C016 80.9(12) Si02 C00P C010 C016 -52.0(14) C00X C00U C011 C01B 4.3(19) Si04 C00U C011 C01B -172.2(11) C00X C00U C011 C01J -178.7(12) Si04 C00U C011 C01J 4.7(15) C016 C010 C012 C017 -4.3(19) C00P C010 C012 C017 178.3(12) C016 C010 C012 Si03 170.5(10) C00P C010 C012 Si03 -6.9(19) C00S C00R C013 C01N 2(2) Si06 C00R C013 C01N -172.2(12) C00S C00R C013 C01P -178.5(13) Si06 C00R C013 C01P 7.7(16) C01A C00Z C014 C01I -12.6(18) Si03 C00Z C014 C01I 173.9(10) C01A C00Z C014 Si04 159.2(9) Si03 C00Z C014 Si04 -14.3(15) O4 Si04 C014 C00Z -64.8(11) C01K Si04 C014 C00Z 44.5(12) C00U Si04 C014 C00Z -164.4(9) O4 Si04 C014 C01I 107.0(11) C01K Si04 C014 C01I -143.7(10) C00U Si04 C014 C01I 7.5(13) C00V C00T C015 C02F -83.9(15) Si06 C00T C015 C02F 104.3(11) C012 C010 C016 C025 1(2) C00P C010 C016 C025 178.3(12) C010 C012 C017 C01Y 3.1(19) Si03 C012 C017 C01Y -172.0(10) C010 C012 C017 C01S -174.2(12) Si03 C012 C017 C01S 10.6(18) C00R C00S C018 C022 -2(2) C01D C00S C018 C022 -178.6(13) C00Y C00Q C019 C01E 2.4(17) Si01 C00Q C019 C01E -179.3(10) C00Y C00Q C019 C01R 179.5(12) Si01 C00Q C019 C01R -2.2(17) C014 C00Z C01A C01Z -79.3(15) Si03 C00Z C01A C01Z 94.7(12) C00U C011 C01B C01T -1(2) C01J C011 C01B C01T -178.2(13) C01F C00X C01C Si0C -60.1(13) C00U C00X C01C Si0C 122.6(11) C01F C00X C01C Si0F 65.6(13) C00U C00X C01C Si0F -111.6(11) C029 Si0C C01C C00X -23.6(10) C035 Si0C C01C C00X 96.2(10) C02V Si0C C01C C00X -145.4(9) C029 Si0C C01C Si0F -146.4(7) C035 Si0C C01C Si0F -26.5(11) C02V Si0C C01C Si0F 91.8(9) C00R C00S C01D Si0E -110.9(12) C018 C00S C01D Si0E 65.1(14) C00R C00S C01D Si09 122.0(12) C018 C00S C01D Si09 -62.0(13) C00Q C019 C01E C021 -3(2) C01R C019 C01E C021 179.6(14) C00U C00X C01F C01T 3(2) C01C C00X C01F C01T -174.7(12) C00Q C00Y C01G C021 -1(2) C00W C00Y C01G C021 177.9(14) C00T C00V C01H C023 -81.8(15) Si01 C00V C01H C023 94.2(12) C00Z C014 C01I C01Q -82.9(15) Si04 C014 C01I C01Q 105.7(12) C01B C011 C01J O4 176.1(11) C00U C011 C01J O4 -1.0(16) C01B C011 C01J Si0H -74.7(14) C00U C011 C01J Si0H 108.2(12) C01B C011 C01J Si07 63.3(14) C00U C011 C01J Si07 -113.8(12) Si04 O4 C01J C011 -4.0(12) Si04 O4 C01J Si0H -118.9(7) Si04 O4 C01J Si07 113.9(7) C03L Si0H C01J C011 61.1(12) C02X Si0H C01J C011 -58.8(12) C03I Si0H C01J C011 -176.8(11) C03L Si0H C01J O4 170.1(8) C02X Si0H C01J O4 50.2(9) C03I Si0H C01J O4 -67.7(11) C03L Si0H C01J Si07 -73.0(10) C02X Si0H C01J Si07 167.1(7) C03I Si0H C01J Si07 49.1(11) O4 Si04 C01K C01M 64.1(12) C014 Si04 C01K C01M -45.3(12) C00U Si04 C01K C01M 166.0(10) O4 Si04 C01K C01V -109.1(10) C014 Si04 C01K C01V 141.5(10) C00U Si04 C01K C01V -7.2(13) C01V C01K C01M C02N 9(2) Si04 C01K C01M C02N -164.1(10) C01V C01K C01M Si03 -172.6(10) Si04 C01K C01M Si03 14.5(16) O1 Si03 C01M C01K -96.4(12) C00Z Si03 C01M C01K 17.0(13) C012 Si03 C01M C01K 147.0(11) O1 Si03 C01M C02N 82.2(11) C00Z Si03 C01M C02N -164.3(9) C012 Si03 C01M C02N -34.3(12) C00R C013 C01N C022 0(2) C01P C013 C01N C022 179.9(14) Si06 O3 C01P C013 -2.5(14) Si06 O3 C01P Si0K -119.1(7) Si06 O3 C01P Si0I 114.3(8) C01N C013 C01P O3 176.0(13) C00R C013 C01P O3 -3.9(17) C01N C013 C01P Si0K -72.9(17) C00R C013 C01P Si0K 107.3(13) C01N C013 C01P Si0I 63.7(16) C00R C013 C01P Si0I -116.2(13) C03W Si0K C01P O3 58.4(11) C03M Si0K C01P O3 175.6(8) C03T Si0K C01P O3 -62.0(11) C03W Si0K C01P C013 -53.5(13) C03M Si0K C01P C013 63.7(12) C03T Si0K C01P C013 -173.9(11) C03W Si0K C01P Si0I 174.4(9) C03M Si0K C01P Si0I -68.4(10) C03T Si0K C01P Si0I 54.0(11) C01E C019 C01R Si0J 73.7(13) C00Q C019 C01R Si0J -103.5(13) C01E C019 C01R Si0B -53.1(14) C00Q C019 C01R Si0B 129.7(11) C03V Si0J C01R C019 -177.4(12) C02O Si0J C01R C019 57.2(11) C03R Si0J C01R C019 -55.8(12) C03V Si0J C01R Si0B -51.1(12) C02O Si0J C01R Si0B -176.6(8) C03R Si0J C01R Si0B 70.4(10) C01Y C017 C01S Si0D 75.5(13) C012 C017 C01S Si0D -107.0(13) C01Y C017 C01S Si0G -54.8(14) C012 C017 C01S Si0G 122.6(13) C034 Si0D C01S C017 -99.8(11) C01X Si0D C01S C017 20.7(11) C02R Si0D C01S C017 139.9(10) C034 Si0D C01S Si0G 28.5(11) C01X Si0D C01S Si0G 149.0(7) C02R Si0D C01S Si0G -91.8(9) C00X C01F C01T C01B 1(2) C00X C01F C01T C02M 179.7(13) C011 C01B C01T C01F -1(2) C011 C01B C01T C02M 179.6(13) C01M C01K C01V C02C 88.1(16) Si04 C01K C01V C02C -98.9(13) C012 C017 C01Y C025 2(2) C01S C017 C01Y C025 179.7(14) C019 C01E C021 C01G 1(2) C019 C01E C021 C03F -179.9(14) C00Y C01G C021 C01E 1(2) C00Y C01G C021 C03F -177.8(14) C00S C018 C022 C01N 4(2) C00S C018 C022 C02G -177.8(13) C013 C01N C022 C018 -2(2) C013 C01N C022 C02G 179.1(15) C017 C01Y C025 C016 -6(2) C017 C01Y C025 C02E 176.4(14) C010 C016 C025 C01Y 4(2) C010 C016 C025 C02E -177.8(13) O3 Si06 C02D C02K 60.2(15) C00T Si06 C02D C02K -46.8(15) C00R Si06 C02D C02K 162.0(12) O3 Si06 C02D C02U -110.4(13) C00T Si06 C02D C02U 142.5(12) C00R Si06 C02D C02U -8.6(17) C01Y C025 C02E C01W 63(2) C016 C025 C02E C01W -114.7(16) C01Y C025 C02E C024 -169.5(14) C016 C025 C02E C024 13(2) C01Y C025 C02E C02L -55(2) C016 C025 C02E C02L 127.6(15) C018 C022 C02G C03Z 20(3) C01N C022 C02G C03Z -161.0(19) C018 C022 C02G C03Y -100.4(19) C01N C022 C02G C03Y 78(2) C018 C022 C02G C040 141(2) C01N C022 C02G C040 -40(3) C02U C02D C02K C027 13(2) Si06 C02D C02K C027 -157.8(12) C02U C02D C02K Si01 -173.0(12) Si06 C02D C02K Si01 16(2) C033 C027 C02K C02D 76.9(19) C033 C027 C02K Si01 -97.6(13) O2 Si01 C02K C02D -94.9(14) C00V Si01 C02K C02D 17.8(16) C00Q Si01 C02K C02D 148.2(13) O2 Si01 C02K C027 79.8(12) C00V Si01 C02K C027 -167.5(10) C00Q Si01 C02K C027 -37.1(13) C01F C01T C02M C03Q -108.2(17) C01B C01T C02M C03Q 70.7(19) C01F C01T C02M C03B 9(2) C01B C01T C02M C03B -172.3(15) C01F C01T C02M C03X 128.0(17) C01B C01T C02M C03X -53(2) C01K C01M C02N C038 80.4(16) Si03 C01M C02N C038 -98.3(12) C02K C02D C02U C036 94.3(18) Si06 C02D C02U C036 -95.0(15) C01E C021 C03F C02Y 17(2) C01G C021 C03F C02Y -164.1(16) C01E C021 C03F C03A -112.4(19) C01G C021 C03F C03A 66(2) C01E C021 C03F C03P 131.3(17) C01G C021 C03F C03P -50(2)