#------------------------------------------------------------------------------ #$Date: 2021-04-28 06:32:05 +0300 (Wed, 28 Apr 2021) $ #$Revision: 264611 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060612.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_7060612 loop_ _publ_author_name 'Kholodkov, Dmitry' 'Eremchuk, Kseniia I.' 'Soldatkin, Yuri V.' 'Volodin, Alexander D.' 'Korlyukov, Alexander' 'Anisimov, Anton' 'Novikov, Roman A.' 'Arzumanyan, Ashot V.' _publ_section_title ; Stereoregular cyclic p-tolyl-siloxanes with alkyl, O- and N-containing groups as promising reagents for synthesis functionalized organosiloxanes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ01222C _journal_year 2021 _chemical_absolute_configuration ad _chemical_formula_moiety 'C36 H56 O8 Si8' _chemical_formula_sum 'C36 H56 O8 Si8' _chemical_formula_weight 841.52 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-03-11 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-03-11 deposited with the CCDC. 2021-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.2751(14) _cell_length_b 22.028(2) _cell_length_c 41.384(7) _cell_measurement_reflns_used 9966 _cell_measurement_temperature 120 _cell_measurement_theta_max 27.179 _cell_measurement_theta_min 2.208 _cell_volume 9367(2) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1182 _diffrn_reflns_av_unetI/netI 0.1250 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_limit_l_min -59 _diffrn_reflns_number 109584 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.672 _diffrn_reflns_theta_min 1.047 _diffrn_source 'sealed tube' _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.272 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.5624 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1302 before and 0.0489 after correction. The Ratio of minimum to maximum transmission is 0.7538. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.194 _exptl_crystal_description block _exptl_crystal_F_000 3584 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.697 _refine_diff_density_min -0.593 _refine_diff_density_rms 0.093 _refine_ls_abs_structure_details ; Flack x determined using 6283 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.03(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 991 _refine_ls_number_reflns 28691 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.1305 _refine_ls_R_factor_gt 0.0831 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+8.1427P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1705 _refine_ls_wR_factor_ref 0.1890 _reflns_Friedel_coverage 0.839 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.986 _reflns_number_gt 19218 _reflns_number_total 28691 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj01222c2.cif _cod_data_source_block yr516 _cod_database_code 7060612 _shelxl_version_number 2014/6 _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_max 0.955 _shelx_estimated_absorpt_t_min 0.945 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All Si(H) groups, All Si(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 2. Restrained distances Si8B-C35B \\sim Si8C-C35C with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C35B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C35C) = Uanis(C35B) 4. Others Fixed Sof: H8A(0.85) H8BA(0.15) H7B(0.5) H7BA(0.5) C36(0.85) H36G(0.85) H36H(0.85) H36I(0.85) C34B(0.5) H34A(0.5) H34B(0.5) H34C(0.5) Si8B(0.5) H8B(0.5) Si8C(0.5) H8C(0.5) C34C(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C35B(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35C(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36A(0.15) H36J(0.15) H36K(0.15) H36L(0.15) H36A(0.5) H36B(0.5) H36C(0.5) H36D(0.5) H36E(0.5) H36F(0.5) 5.a Ternary CH refined with riding coordinates: Si8(H8A), Si8(H8BA), Si6(H6), Si5B(H5B), Si6B(H6B), Si5(H5), Si7(H7), Si7B(H7B), Si7B(H7BA), Si8B(H8B), Si8C(H8C) 5.b Me refined with everything fixed: C35B(H35A,H35B,H35C), C35C(H35D,H35E,H35F) 5.c Me refined with riding coordinates: C36A(H36J,H36K,H36L) 5.d Aromatic/amide H refined with riding coordinates: C6(H6A), C13(H13), C26(H26), C2B(H2B), C12B(H12B), C13B(H13B), C27(H27), C6B(H6BA), C3B(H3B), C23B(H23B), C5B(H5BA), C24B(H24B), C20B(H20B), C16B(H16B), C10B(H10B), C20(H20), C9(H9), C10(H10), C2(H2), C3(H3), C19B(H19B), C5(H5A), C9B(H9B), C12(H12), C23(H23), C27B(H27B), C26B(H26B), C17B(H17B), C19(H19), C16(H16), C17(H17), C24(H24) 5.e Idealised Me refined as rotating group: C30B(H30A,H30B,H30C), C7(H7A,H7C,H7D), C35(H35G,H35H,H35I), C29B(H29A,H29B, H29C), C29(H29D,H29E,H29F), C21(H21D,H21E,H21F), C28(H28D,H28E,H28F), C21B(H21A,H21B,H21C), C14B(H14A,H14B,H14C), C14(H14D,H14E,H14F), C28B(H28A, H28B,H28C), C30(H30D,H30E,H30F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C32B(H32A,H32B,H32C), C33(H33D,H33E,H33F), C7B(H7BB,H7BC,H7BD), C33B(H33A,H33B, H33C), C31B(H31A,H31B,H31C), C36(H36G,H36H,H36I), C34B(H34A,H34B,H34C), C34(H34G,H34H,H34I), C34C(H34D,H34E,H34F), C36B(H36A,H36B,H36C), C36B(H36D, H36E,H36F) ; _shelx_res_file ; TITL yr516_a.res in P2(1)2(1)2(1) REM Old TITL yr516_a.res in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.155, Rweak 0.039, Alpha 0.018, Orientation as input REM Flack x = -0.043 ( 0.109 ) from Parsons' quotients REM Formula found by SHELXT: C64 O20 Si15 CELL 0.71073 10.2751 22.0275 41.3838 90 90 90 ZERR 8 0.0014 0.0023 0.0067 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H O Si UNIT 288 448 64 64 SADI Si8B C35B Si8C C35C EADP C35C C35B ISOR 0.01 0.02 C36A ISOR 0.01 0.02 C35B L.S. 10 0 0 PLAN 9 SIZE 0.17 0.18 0.21 TEMP -153.15 CONF list 4 MORE -1 BOND $H fmap 2 53 acta OMIT 0 0 2 OMIT 0 1 2 REM REM REM WGHT 0.070600 8.142700 FVAR 0.04713 SI2B 4 -0.145581 0.592717 0.613799 11.00000 0.01688 0.01531 = 0.02102 0.00002 -0.00030 0.00035 SI4B 4 0.083055 0.762506 0.616214 11.00000 0.01970 0.01719 = 0.02107 0.00357 -0.00021 -0.00304 SI1 4 0.492357 0.277482 0.601099 11.00000 0.02069 0.02145 = 0.02572 0.00338 -0.00171 0.00276 SI1B 4 0.156559 0.625407 0.619210 11.00000 0.01530 0.01648 = 0.02848 0.00008 0.00186 0.00106 SI3 4 0.711783 0.109995 0.619539 11.00000 0.02140 0.01836 = 0.02567 -0.00384 -0.00119 0.00269 SI4 4 0.414436 0.144150 0.619832 11.00000 0.01871 0.01811 = 0.03150 -0.00136 -0.00308 -0.00022 SI2 4 0.774363 0.249089 0.626418 11.00000 0.01704 0.01921 = 0.02457 0.00189 -0.00004 0.00030 SI3B 4 -0.207623 0.729336 0.628883 11.00000 0.01675 0.01611 = 0.02367 0.00226 -0.00233 0.00088 SI8 4 0.264195 0.040657 0.584147 11.00000 0.03114 0.02836 = 0.04689 -0.00942 -0.00397 -0.00204 PART 1 AFIX 13 H8A 2 0.321505 0.005486 0.589712 10.85000 -1.20000 AFIX 13 PART 2 H8BA 2 0.251613 0.037710 0.560237 10.15000 -1.20000 AFIX 0 PART 0 SI6 4 1.024764 0.282426 0.589145 11.00000 0.02337 0.04372 = 0.02683 0.01014 0.00102 -0.00049 AFIX 13 H6 2 1.085742 0.290540 0.607476 11.00000 -1.20000 AFIX 0 SI5B 4 0.351426 0.606260 0.563703 11.00000 0.02345 0.03890 = 0.02859 -0.00033 0.00442 0.00217 AFIX 13 H5B 2 0.312040 0.620962 0.543039 11.00000 -1.20000 AFIX 0 SI6B 4 -0.140451 0.583317 0.539996 11.00000 0.03597 0.03224 = 0.02009 -0.00411 -0.00098 -0.00277 AFIX 13 H6B 2 -0.219897 0.575564 0.526663 11.00000 -1.20000 AFIX 0 SI5 4 0.590247 0.329135 0.535267 11.00000 0.03986 0.03003 = 0.02469 0.00489 -0.00098 0.00359 AFIX 13 H5 2 0.526749 0.344356 0.518845 11.00000 -1.20000 AFIX 0 SI7 4 0.692995 0.048822 0.551815 11.00000 0.06180 0.04212 = 0.03316 -0.00436 -0.00493 -0.00471 AFIX 13 H7 2 0.624021 0.018238 0.556876 11.00000 -1.20000 AFIX 0 SI7B 4 -0.313919 0.834455 0.587285 11.00000 0.06877 0.03923 = 0.04172 0.01012 -0.01034 0.01972 PART 1 AFIX 13 H7B 2 -0.229676 0.857126 0.588169 10.50000 -1.20000 AFIX 13 PART 2 H7BA 2 -0.399346 0.844101 0.597661 10.50000 -1.20000 AFIX 0 PART 0 O1 3 0.630842 0.275941 0.619481 11.00000 0.01979 0.02454 = 0.03880 -0.00113 -0.00212 0.00149 O4 3 0.426176 0.211280 0.604144 11.00000 0.02167 0.02107 = 0.03250 0.00026 -0.00201 0.00091 O6 3 0.874050 0.282917 0.602700 11.00000 0.02224 0.02985 = 0.02781 0.00728 0.00071 -0.00155 O8 3 0.335537 0.104153 0.594092 11.00000 0.03291 0.03477 = 0.03682 -0.00605 -0.00516 -0.00616 O2B 3 -0.212929 0.658095 0.619382 11.00000 0.01603 0.02161 = 0.03741 -0.00288 0.00033 0.00050 O3B 3 -0.058469 0.752311 0.632107 11.00000 0.01969 0.02985 = 0.02895 -0.00560 0.00206 -0.00299 O7B 3 -0.278670 0.766335 0.600503 11.00000 0.03057 0.02581 = 0.03611 0.00353 -0.00837 0.00950 O1B 3 0.009165 0.600735 0.619104 11.00000 0.01539 0.02274 = 0.04049 0.00328 0.00232 -0.00095 O5B 3 0.235444 0.593653 0.590163 11.00000 0.02490 0.02666 = 0.03078 -0.00605 0.00323 -0.00156 O7 3 0.740353 0.078484 0.585402 11.00000 0.04131 0.03972 = 0.03793 -0.01278 -0.00361 0.00847 O3 3 0.557350 0.115486 0.625715 11.00000 0.01908 0.02570 = 0.04792 0.00550 0.00110 0.00414 O8B 3 0.062791 0.789753 0.580497 11.00000 0.03562 0.02977 = 0.02525 0.00661 -0.00287 -0.01208 O2 3 0.776275 0.176684 0.619262 11.00000 0.02574 0.02155 = 0.02953 0.00015 0.00137 0.00216 C11B 1 -0.310305 0.447924 0.685297 11.00000 0.03084 0.02080 = 0.05038 0.00771 0.01288 0.00088 C15 1 0.782594 0.063427 0.652417 11.00000 0.01943 0.02316 = 0.03013 -0.00667 0.00148 0.00495 O6B 3 -0.175080 0.570162 0.577692 11.00000 0.03921 0.02249 = 0.02545 -0.00276 -0.00135 -0.00532 C6 1 0.333512 0.383667 0.604408 11.00000 0.02899 0.02676 = 0.04235 0.01246 -0.00011 -0.00154 AFIX 43 H6A 2 0.355764 0.390192 0.582400 11.00000 -1.20000 AFIX 0 C13 1 0.901365 0.307475 0.679605 11.00000 0.02962 0.02417 = 0.02803 0.00164 0.00267 -0.00085 AFIX 43 H13 2 0.940903 0.333387 0.664102 11.00000 -1.20000 AFIX 0 O5 3 0.510865 0.292067 0.563179 11.00000 0.04221 0.03301 = 0.03285 0.00354 0.00072 0.00082 C1 1 0.387893 0.334225 0.620806 11.00000 0.01282 0.02334 = 0.03670 -0.00288 -0.00078 -0.00102 C26 1 0.156081 0.183695 0.693414 11.00000 0.02085 0.02068 = 0.04799 0.00334 0.00076 0.00432 AFIX 43 H26 2 0.081221 0.208658 0.695636 11.00000 -1.20000 AFIX 0 C2B 1 0.349304 0.574554 0.660545 11.00000 0.01917 0.03392 = 0.04195 0.00479 0.00266 0.00065 AFIX 43 H2B 2 0.396591 0.565525 0.641413 11.00000 -1.20000 AFIX 0 C22B 1 0.180057 0.813843 0.641805 11.00000 0.02722 0.01655 = 0.01949 0.00555 -0.00091 -0.00587 O4B 3 0.157000 0.697704 0.613558 11.00000 0.02233 0.01997 = 0.03548 0.00328 0.00434 -0.00022 C8B 1 -0.211678 0.536479 0.642348 11.00000 0.01724 0.01373 = 0.02524 -0.00054 0.00019 0.00112 C12B 1 -0.328712 0.442712 0.652862 11.00000 0.08074 0.03648 = 0.04737 -0.00386 0.00660 -0.03744 AFIX 43 H12B 2 -0.376356 0.409050 0.644738 11.00000 -1.20000 AFIX 0 C13B 1 -0.279042 0.485871 0.631015 11.00000 0.05785 0.03819 = 0.03905 -0.00334 -0.00414 -0.02938 AFIX 43 H13B 2 -0.291500 0.480472 0.608451 11.00000 -1.20000 AFIX 0 C27 1 0.219755 0.182203 0.664180 11.00000 0.02118 0.02404 = 0.04662 0.00439 -0.00688 0.00314 AFIX 43 H27 2 0.186793 0.205614 0.646724 11.00000 -1.20000 AFIX 0 C4 1 0.210488 0.414808 0.651226 11.00000 0.02468 0.01671 = 0.05411 -0.00080 0.00292 -0.00299 C6B 1 0.166507 0.617347 0.687153 11.00000 0.02769 0.02353 = 0.03670 -0.00297 0.00008 -0.00222 AFIX 43 H6BA 2 0.086244 0.638731 0.686618 11.00000 -1.20000 AFIX 0 C3B 1 0.399294 0.557013 0.689975 11.00000 0.01835 0.04395 = 0.06016 0.01739 -0.00632 0.00333 AFIX 43 H3B 2 0.480986 0.536866 0.690728 11.00000 -1.20000 AFIX 0 C25 1 0.197665 0.149935 0.719736 11.00000 0.02340 0.02414 = 0.03453 0.00234 -0.00118 -0.00362 C11 1 0.873090 0.279088 0.735726 11.00000 0.02812 0.03055 = 0.02980 -0.00193 0.00176 0.00914 C30B 1 0.432043 0.532819 0.556660 11.00000 0.05369 0.05179 = 0.06016 0.00079 0.02337 0.01624 AFIX 137 H30A 2 0.476252 0.519800 0.576466 11.00000 -1.50000 H30B 2 0.495941 0.537108 0.539228 11.00000 -1.50000 H30C 2 0.366857 0.502448 0.550536 11.00000 -1.50000 AFIX 0 C23B 1 0.299109 0.796980 0.654765 11.00000 0.03055 0.02616 = 0.03480 -0.00616 -0.00401 0.00283 AFIX 43 H23B 2 0.331488 0.757276 0.650800 11.00000 -1.20000 AFIX 0 C5B 1 0.216210 0.599066 0.716760 11.00000 0.03854 0.03076 = 0.02623 -0.00015 0.00015 -0.01222 AFIX 43 H5BA 2 0.170139 0.607705 0.736124 11.00000 -1.20000 AFIX 0 C1B 1 0.230676 0.605324 0.658122 11.00000 0.01885 0.01826 = 0.03196 0.00556 0.00156 -0.00338 C4B 1 0.334325 0.567903 0.717902 11.00000 0.03534 0.04950 = 0.03808 0.01309 -0.01553 -0.01661 C24B 1 0.371722 0.836634 0.673322 11.00000 0.02092 0.03575 = 0.05739 -0.00233 -0.01025 -0.00374 AFIX 43 H24B 2 0.452855 0.823540 0.681843 11.00000 -1.20000 AFIX 0 C20B 1 -0.241374 0.787259 0.688818 11.00000 0.02527 0.01859 = 0.03966 0.00110 -0.00411 -0.00454 AFIX 43 H20B 2 -0.173824 0.813607 0.681819 11.00000 -1.20000 AFIX 0 C16B 1 -0.383869 0.702803 0.680697 11.00000 0.02126 0.02215 = 0.03205 -0.00203 -0.00160 -0.00291 AFIX 43 H16B 2 -0.416631 0.671088 0.667437 11.00000 -1.20000 AFIX 0 C10B 1 -0.243525 0.497870 0.696424 11.00000 0.03145 0.03882 = 0.03082 0.00320 0.00004 0.00088 AFIX 43 H10B 2 -0.230669 0.502982 0.718993 11.00000 -1.20000 AFIX 0 C20 1 0.891405 0.081944 0.669911 11.00000 0.03008 0.02585 = 0.03636 0.00400 -0.00229 -0.00409 AFIX 43 H20 2 0.930459 0.120101 0.665389 11.00000 -1.20000 AFIX 0 C9 1 0.761390 0.225221 0.693033 11.00000 0.02266 0.02133 = 0.03243 0.00491 0.00089 -0.00157 AFIX 43 H9 2 0.703196 0.193786 0.686849 11.00000 -1.20000 AFIX 0 C10 1 0.788902 0.233246 0.725609 11.00000 0.03273 0.03054 = 0.02717 0.00223 0.00499 0.00632 AFIX 43 H10 2 0.749955 0.207231 0.741157 11.00000 -1.20000 AFIX 0 C2 1 0.353452 0.327158 0.652861 11.00000 0.02722 0.02103 = 0.03668 0.00004 -0.00520 0.00428 AFIX 43 H2 2 0.390539 0.294775 0.664905 11.00000 -1.20000 AFIX 0 C22 1 0.331744 0.147149 0.659447 11.00000 0.01904 0.01929 = 0.03577 0.00151 -0.00439 -0.00095 C3 1 0.266047 0.366091 0.668003 11.00000 0.03501 0.02226 = 0.03868 -0.00501 0.00048 -0.00009 AFIX 43 H3 2 0.243775 0.359537 0.690008 11.00000 -1.20000 AFIX 0 C7 1 0.111805 0.455187 0.667756 11.00000 0.03682 0.02320 = 0.07018 -0.00449 0.01434 -0.00213 AFIX 137 H7A 2 0.031279 0.432341 0.671383 11.00000 -1.50000 H7C 2 0.093470 0.490450 0.654053 11.00000 -1.50000 H7D 2 0.146720 0.468936 0.688542 11.00000 -1.50000 AFIX 0 C19B 1 -0.297731 0.795852 0.719121 11.00000 0.02996 0.02373 = 0.03255 -0.00889 -0.00195 -0.00384 AFIX 43 H19B 2 -0.269460 0.828900 0.732093 11.00000 -1.20000 AFIX 0 C5 1 0.247280 0.423736 0.619550 11.00000 0.02442 0.01876 = 0.06295 0.00957 -0.00181 0.00390 AFIX 43 H5A 2 0.213746 0.457431 0.607889 11.00000 -1.20000 AFIX 0 C9B 1 -0.194692 0.540882 0.675127 11.00000 0.03241 0.02192 = 0.03248 -0.00154 0.00191 -0.00915 AFIX 43 H9B 2 -0.147880 0.574538 0.683552 11.00000 -1.20000 AFIX 0 C12 1 0.928987 0.315673 0.712135 11.00000 0.02333 0.03101 = 0.04087 -0.00640 0.00069 -0.00216 AFIX 43 H12 2 0.987361 0.346964 0.718420 11.00000 -1.20000 AFIX 0 C23 1 0.373054 0.112745 0.685793 11.00000 0.03094 0.02987 = 0.04055 0.00163 -0.00594 0.01156 AFIX 43 H23 2 0.447589 0.087591 0.683508 11.00000 -1.20000 AFIX 0 C25B 1 0.329589 0.894233 0.679707 11.00000 0.02953 0.03993 = 0.03551 0.00009 0.00153 -0.01629 C35 1 0.108049 0.034243 0.605784 11.00000 0.04436 0.04767 = 0.07175 0.00691 0.00068 -0.00838 AFIX 137 H35G 2 0.122030 0.041672 0.628873 11.00000 -1.50000 H35H 2 0.072415 -0.006627 0.602744 11.00000 -1.50000 H35I 2 0.046664 0.064275 0.597242 11.00000 -1.50000 AFIX 0 C18 1 0.891319 -0.010993 0.701443 11.00000 0.03840 0.02502 = 0.03858 0.00318 -0.00257 0.00763 C27B 1 0.136576 0.873077 0.648478 11.00000 0.03140 0.01874 = 0.03902 -0.00182 -0.00315 -0.00156 AFIX 43 H27B 2 0.055309 0.886343 0.640113 11.00000 -1.20000 AFIX 0 C8 1 0.816113 0.261635 0.669114 11.00000 0.01323 0.02438 = 0.02569 -0.00167 0.00063 0.00251 C15B 1 -0.283257 0.740242 0.668609 11.00000 0.01855 0.01500 = 0.02455 0.00211 0.00048 -0.00082 C26B 1 0.210163 0.912114 0.666969 11.00000 0.04929 0.01848 = 0.03431 -0.00323 0.00448 -0.00378 AFIX 43 H26B 2 0.178889 0.951949 0.671106 11.00000 -1.20000 AFIX 0 C29B 1 0.465983 0.664583 0.579411 11.00000 0.03928 0.05614 = 0.05959 -0.00194 0.00995 -0.01521 AFIX 137 H29A 2 0.418257 0.702158 0.583924 11.00000 -1.50000 H29B 2 0.533538 0.672550 0.563241 11.00000 -1.50000 H29C 2 0.506520 0.649776 0.599345 11.00000 -1.50000 AFIX 0 C17B 1 -0.435803 0.710792 0.710993 11.00000 0.02568 0.02811 = 0.03976 0.00024 0.01013 -0.00429 AFIX 43 H17B 2 -0.501494 0.683904 0.718484 11.00000 -1.20000 AFIX 0 C18B 1 -0.393378 0.757759 0.730825 11.00000 0.02297 0.03236 = 0.03660 -0.00477 0.00352 0.00539 C29 1 0.674159 0.394164 0.553344 11.00000 0.05180 0.03320 = 0.06533 0.00133 -0.00214 0.00038 AFIX 137 H29D 2 0.610846 0.419870 0.564589 11.00000 -1.50000 H29E 2 0.717083 0.417766 0.536333 11.00000 -1.50000 H29F 2 0.739444 0.379649 0.568782 11.00000 -1.50000 AFIX 0 C19 1 0.943473 0.044974 0.693994 11.00000 0.02450 0.02858 = 0.05294 -0.00293 -0.01368 0.00256 AFIX 43 H19 2 1.017365 0.058790 0.705669 11.00000 -1.20000 AFIX 0 C21 1 0.944802 -0.049137 0.728185 11.00000 0.05097 0.04801 = 0.05161 0.01420 -0.00939 0.00640 AFIX 137 H21D 2 1.040038 -0.049572 0.726926 11.00000 -1.50000 H21E 2 0.911653 -0.090677 0.726143 11.00000 -1.50000 H21F 2 0.917790 -0.032180 0.749026 11.00000 -1.50000 AFIX 0 C16 1 0.729838 0.006217 0.659609 11.00000 0.03506 0.02053 = 0.05161 -0.00403 -0.00371 0.00294 AFIX 43 H16 2 0.657361 -0.008223 0.647606 11.00000 -1.20000 AFIX 0 C17 1 0.781735 -0.029419 0.683886 11.00000 0.04510 0.02133 = 0.04942 0.00582 -0.00718 -0.00820 AFIX 43 H17 2 0.742142 -0.067294 0.688775 11.00000 -1.20000 AFIX 0 C28 1 0.127868 0.150953 0.751396 11.00000 0.03539 0.04154 = 0.03854 0.00013 0.00812 0.00104 AFIX 137 H28D 2 0.113575 0.109244 0.758833 11.00000 -1.50000 H28E 2 0.043813 0.171397 0.748786 11.00000 -1.50000 H28F 2 0.180428 0.172887 0.767339 11.00000 -1.50000 AFIX 0 C21B 1 -0.448787 0.766751 0.764224 11.00000 0.03829 0.04210 = 0.04815 -0.00939 0.01231 0.00191 AFIX 137 H21A 2 -0.539233 0.780509 0.762536 11.00000 -1.50000 H21B 2 -0.397383 0.797322 0.775761 11.00000 -1.50000 H21C 2 -0.445756 0.728266 0.776081 11.00000 -1.50000 AFIX 0 C14B 1 -0.369007 0.401790 0.708431 11.00000 0.04785 0.02447 = 0.06847 0.00744 0.02198 -0.00440 AFIX 137 H14A 2 -0.456415 0.415019 0.714771 11.00000 -1.50000 H14B 2 -0.313978 0.398448 0.727690 11.00000 -1.50000 H14C 2 -0.374453 0.362176 0.697737 11.00000 -1.50000 AFIX 0 C24 1 0.308742 0.114114 0.715206 11.00000 0.03737 0.03394 = 0.04036 0.01104 0.00417 0.01207 AFIX 43 H24 2 0.340610 0.090298 0.732632 11.00000 -1.20000 AFIX 0 C14 1 0.901514 0.288132 0.770827 11.00000 0.04592 0.04137 = 0.02288 -0.00468 -0.00058 -0.00135 AFIX 137 H14D 2 0.863700 0.326671 0.778026 11.00000 -1.50000 H14E 2 0.995914 0.288957 0.774179 11.00000 -1.50000 H14F 2 0.863562 0.254695 0.783287 11.00000 -1.50000 AFIX 0 C28B 1 0.410087 0.938313 0.699472 11.00000 0.04769 0.04579 = 0.05738 -0.01053 -0.00177 -0.02013 AFIX 137 H28A 2 0.450160 0.968302 0.685085 11.00000 -1.50000 H28B 2 0.478293 0.916057 0.711033 11.00000 -1.50000 H28C 2 0.353870 0.959090 0.715082 11.00000 -1.50000 AFIX 0 C30 1 0.706181 0.278135 0.515278 11.00000 0.05859 0.05112 = 0.05010 -0.01204 0.00247 -0.00017 AFIX 137 H30D 2 0.771394 0.264484 0.530956 11.00000 -1.50000 H30E 2 0.749457 0.299783 0.497598 11.00000 -1.50000 H30F 2 0.659623 0.242894 0.506600 11.00000 -1.50000 AFIX 0 C31 1 1.039676 0.343699 0.559061 11.00000 0.04111 0.07699 = 0.05602 0.03744 -0.00129 -0.01149 AFIX 137 H31D 2 0.986111 0.334021 0.540157 11.00000 -1.50000 H31E 2 1.130863 0.347654 0.552447 11.00000 -1.50000 H31F 2 1.009985 0.382011 0.568578 11.00000 -1.50000 AFIX 0 C32 1 1.061885 0.206635 0.571495 11.00000 0.05613 0.06579 = 0.06505 -0.00817 0.01141 0.02519 AFIX 137 H32D 2 1.069031 0.176581 0.588865 11.00000 -1.50000 H32E 2 1.144302 0.208637 0.559625 11.00000 -1.50000 H32F 2 0.991861 0.194792 0.556704 11.00000 -1.50000 AFIX 0 C32B 1 -0.011183 0.531516 0.526779 11.00000 0.04966 0.04917 = 0.06805 -0.02141 0.00838 0.00503 AFIX 137 H32A 2 0.064634 0.536090 0.540938 11.00000 -1.50000 H32B 2 0.013623 0.541205 0.504502 11.00000 -1.50000 H32C 2 -0.042751 0.489581 0.527835 11.00000 -1.50000 AFIX 0 C33 1 0.619750 0.107754 0.526172 11.00000 0.17467 0.07464 = 0.08827 0.03387 -0.07655 -0.03835 AFIX 137 H33D 2 0.554451 0.130212 0.538622 11.00000 -1.50000 H33E 2 0.578122 0.088709 0.507432 11.00000 -1.50000 H33F 2 0.687621 0.135764 0.518788 11.00000 -1.50000 AFIX 0 C7B 1 0.387614 0.546277 0.750159 11.00000 0.03979 0.12813 = 0.05876 0.03494 -0.02186 -0.02477 AFIX 137 H7BB 2 0.339536 0.510193 0.757186 11.00000 -1.50000 H7BC 2 0.377666 0.578529 0.766283 11.00000 -1.50000 H7BD 2 0.480010 0.536162 0.747813 11.00000 -1.50000 AFIX 0 C33B 1 -0.351816 0.828904 0.544321 11.00000 0.06906 0.05753 = 0.03585 0.01683 0.00002 0.01691 AFIX 137 H33A 2 -0.275657 0.813545 0.532643 11.00000 -1.50000 H33B 2 -0.375010 0.869135 0.536011 11.00000 -1.50000 H33C 2 -0.425138 0.801051 0.541229 11.00000 -1.50000 AFIX 0 C31B 1 -0.093024 0.663576 0.535227 11.00000 0.10093 0.04115 = 0.03398 0.00682 0.01039 -0.01493 AFIX 137 H31A 2 -0.158556 0.689613 0.545424 11.00000 -1.50000 H31B 2 -0.086923 0.673430 0.512184 11.00000 -1.50000 H31C 2 -0.008395 0.670329 0.545538 11.00000 -1.50000 AFIX 0 PART 1 C36 1 0.238671 0.043995 0.539671 10.85000 0.04411 0.06810 = 0.04038 -0.02446 -0.00184 -0.00580 AFIX 137 H36G 2 0.185455 0.079525 0.534329 10.85000 -1.50000 H36H 2 0.194039 0.007067 0.532485 10.85000 -1.50000 H36I 2 0.323075 0.047150 0.528772 10.85000 -1.50000 AFIX 0 C34B 1 -0.418239 0.876113 0.610634 10.50000 0.06947 0.02124 = 0.04937 -0.01071 -0.00238 0.01731 AFIX 137 H34A 2 -0.499561 0.853550 0.613611 10.50000 -1.50000 H34B 2 -0.436707 0.914856 0.599934 10.50000 -1.50000 H34C 2 -0.378228 0.883804 0.631737 10.50000 -1.50000 AFIX 0 SI8B 4 0.148940 0.808410 0.547644 10.50000 0.03240 0.02977 = 0.02761 0.00380 0.00104 -0.00008 AFIX 13 H8B 2 0.203704 0.772986 0.541050 10.50000 -1.20000 AFIX 0 PART 2 SI8C 4 0.112444 0.841085 0.554725 10.50000 0.02817 0.02583 = 0.02993 0.00850 0.00026 -0.00469 AFIX 13 H8C 2 0.077067 0.880843 0.562400 10.50000 -1.20000 AFIX 0 PART 0 C34 1 0.828810 0.008899 0.533149 11.00000 0.08216 0.11212 = 0.09945 -0.06929 0.02906 0.00145 AFIX 137 H34G 2 0.893933 0.038393 0.525876 11.00000 -1.50000 H34H 2 0.797317 -0.014497 0.514587 11.00000 -1.50000 H34I 2 0.868256 -0.018678 0.548942 11.00000 -1.50000 AFIX 0 PART 2 C34C 1 -0.210973 0.891196 0.600712 10.50000 0.11889 0.03751 = 0.07965 -0.01253 -0.01823 0.01455 AFIX 137 H34D 2 -0.189853 0.884330 0.623514 10.50000 -1.50000 H34E 2 -0.253946 0.930663 0.598335 10.50000 -1.50000 H34F 2 -0.130774 0.890756 0.587897 10.50000 -1.50000 AFIX 0 PART 1 C35B 1 0.254840 0.872079 0.557933 10.50000 0.05093 0.10098 = 0.05568 0.01179 0.00086 -0.03537 AFIX 31 H35A 2 0.308581 0.882621 0.539191 10.50000 -1.50000 H35B 2 0.311185 0.860659 0.576046 10.50000 -1.50000 H35C 2 0.201607 0.907139 0.564084 10.50000 -1.50000 AFIX 0 PART 2 C35C 1 0.289210 0.847335 0.556280 10.50000 0.05093 0.10098 = 0.05568 0.01179 0.00086 -0.03537 AFIX 31 H35D 2 0.315708 0.861798 0.577687 10.50000 -1.50000 H35E 2 0.318791 0.876113 0.539782 10.50000 -1.50000 H35F 2 0.328174 0.807454 0.552209 10.50000 -1.50000 AFIX 0 C36A 1 0.357495 -0.024847 0.599817 10.15000 0.07322 0.05360 = 0.09702 -0.00157 0.01524 0.00020 AFIX 33 H36J 2 0.313633 -0.062634 0.593681 10.15000 -1.50000 H36K 2 0.445432 -0.024344 0.590652 10.15000 -1.50000 H36L 2 0.362850 -0.022269 0.623421 10.15000 -1.50000 AFIX 0 PART 0 C36B 1 0.038268 0.826554 0.515481 11.00000 0.07398 0.11981 = 0.03905 0.03515 -0.01140 -0.04458 PART 1 AFIX 137 H36A 2 -0.011379 0.790233 0.509558 10.50000 -1.50000 H36B 2 0.087473 0.840902 0.496688 10.50000 -1.50000 H36C 2 -0.021689 0.858429 0.522645 10.50000 -1.50000 AFIX 137 PART 2 H36D 2 0.066234 0.786719 0.507544 10.50000 -1.50000 H36E 2 0.065388 0.858034 0.500162 10.50000 -1.50000 H36F 2 -0.056706 0.827095 0.517634 10.50000 -1.50000 AFIX 0 HKLF 4 REM yr516_a.res in P2(1)2(1)2(1) REM R1 = 0.0831 for 19218 Fo > 4sig(Fo) and 0.1305 for all 28691 data REM 991 parameters refined using 13 restraints END WGHT 0.0705 8.1858 REM Highest difference peak 0.697, deepest hole -0.593, 1-sigma level 0.093 Q1 1 0.7495 0.0850 0.5427 11.00000 0.05 0.70 Q2 1 -0.3898 0.8154 0.5812 11.00000 0.05 0.68 Q3 1 0.1583 0.6256 0.6002 11.00000 0.05 0.64 Q4 1 0.1617 0.6258 0.6415 11.00000 0.05 0.58 Q5 1 0.4895 0.2802 0.5787 11.00000 0.05 0.56 Q6 1 0.0797 0.7791 0.5987 11.00000 0.05 0.55 Q7 1 -0.1394 0.5821 0.5200 11.00000 0.05 0.50 Q8 1 -0.1460 0.5822 0.5603 11.00000 0.05 0.50 Q9 1 0.4859 0.2791 0.6204 11.00000 0.05 0.49 ; _shelx_res_checksum 83780 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si2B Si -0.14558(15) 0.59272(7) 0.61380(4) 0.0177(3) Uani 1 1 d . . . . . Si4B Si 0.08306(15) 0.76251(7) 0.61621(4) 0.0193(3) Uani 1 1 d . . . . . Si1 Si 0.49236(16) 0.27748(8) 0.60110(4) 0.0226(3) Uani 1 1 d . . . . . Si1B Si 0.15656(15) 0.62541(7) 0.61921(4) 0.0201(3) Uani 1 1 d . . . . . Si3 Si 0.71178(16) 0.10999(7) 0.61954(4) 0.0218(3) Uani 1 1 d . . . . . Si4 Si 0.41444(16) 0.14415(7) 0.61983(4) 0.0228(3) Uani 1 1 d . . . . . Si2 Si 0.77436(15) 0.24909(7) 0.62642(4) 0.0203(3) Uani 1 1 d . . . . . Si3B Si -0.20762(15) 0.72934(7) 0.62888(4) 0.0188(3) Uani 1 1 d . . . . . Si8 Si 0.26419(19) 0.04066(9) 0.58415(5) 0.0355(4) Uani 1 1 d . . . . . H8A H 0.3215 0.0055 0.5897 0.043 Uiso 0.85 1 calc R U P A 1 H8BA H 0.2516 0.0377 0.5602 0.043 Uiso 0.15 1 calc R U P B 2 Si6 Si 1.02476(17) 0.28243(9) 0.58914(4) 0.0313(4) Uani 1 1 d . . . . . H6 H 1.0857 0.2905 0.6075 0.038 Uiso 1 1 calc R U . . . Si5B Si 0.35143(18) 0.60626(9) 0.56370(4) 0.0303(4) Uani 1 1 d . . . . . H5B H 0.3120 0.6210 0.5430 0.036 Uiso 1 1 calc R U . . . Si6B Si -0.14045(19) 0.58332(8) 0.54000(4) 0.0294(4) Uani 1 1 d . . . . . H6B H -0.2199 0.5756 0.5267 0.035 Uiso 1 1 calc R U . . . Si5 Si 0.5902(2) 0.32914(9) 0.53527(4) 0.0315(4) Uani 1 1 d . . . . . H5 H 0.5267 0.3444 0.5188 0.038 Uiso 1 1 calc R U . . . Si7 Si 0.6930(3) 0.04882(10) 0.55181(5) 0.0457(5) Uani 1 1 d . . . . . H7 H 0.6240 0.0182 0.5569 0.055 Uiso 1 1 calc R U . . . Si7B Si -0.3139(3) 0.83445(10) 0.58728(5) 0.0499(6) Uani 1 1 d . . . . . H7B H -0.2297 0.8571 0.5882 0.060 Uiso 0.5 1 calc R U P C 1 H7BA H -0.3993 0.8441 0.5977 0.060 Uiso 0.5 1 calc R U P D 2 O1 O 0.6308(4) 0.27594(19) 0.61948(11) 0.0277(9) Uani 1 1 d . . . . . O4 O 0.4262(4) 0.21128(18) 0.60414(10) 0.0251(9) Uani 1 1 d . . . . . O6 O 0.8740(4) 0.28292(19) 0.60270(10) 0.0266(9) Uani 1 1 d . . . . . O8 O 0.3355(5) 0.1042(2) 0.59409(11) 0.0348(11) Uani 1 1 d . . . . . O2B O -0.2129(4) 0.65809(18) 0.61938(10) 0.0250(9) Uani 1 1 d . . . . . O3B O -0.0585(4) 0.75231(19) 0.63211(10) 0.0262(9) Uani 1 1 d . . . . . O7B O -0.2787(4) 0.76633(19) 0.60050(11) 0.0308(10) Uani 1 1 d . . . . . O1B O 0.0092(4) 0.60074(18) 0.61910(11) 0.0262(9) Uani 1 1 d . . . . . O5B O 0.2354(4) 0.59365(19) 0.59016(10) 0.0274(9) Uani 1 1 d . . . . . O7 O 0.7404(5) 0.0785(2) 0.58540(12) 0.0397(12) Uani 1 1 d . . . . . O3 O 0.5573(4) 0.1155(2) 0.62572(12) 0.0309(10) Uani 1 1 d . . . . . O8B O 0.0628(4) 0.7898(2) 0.58050(10) 0.0302(10) Uani 1 1 d . . . . . O2 O 0.7763(4) 0.17668(18) 0.61926(10) 0.0256(9) Uani 1 1 d . . . . . C11B C -0.3103(7) 0.4479(3) 0.68530(18) 0.0340(15) Uani 1 1 d . . . . . C15 C 0.7826(6) 0.0634(3) 0.65242(15) 0.0242(12) Uani 1 1 d . . . . . O6B O -0.1751(4) 0.57016(19) 0.57769(10) 0.0291(10) Uani 1 1 d . . . . . C6 C 0.3335(6) 0.3837(3) 0.60441(17) 0.0327(15) Uani 1 1 d . . . . . H6A H 0.3558 0.3902 0.5824 0.039 Uiso 1 1 calc R U . . . C13 C 0.9014(6) 0.3075(3) 0.67961(15) 0.0273(13) Uani 1 1 d . . . . . H13 H 0.9409 0.3334 0.6641 0.033 Uiso 1 1 calc R U . . . O5 O 0.5109(5) 0.2921(2) 0.56318(11) 0.0360(11) Uani 1 1 d . . . . . C1 C 0.3879(5) 0.3342(3) 0.62081(15) 0.0243(12) Uani 1 1 d . . . . . C26 C 0.1561(6) 0.1837(3) 0.69341(16) 0.0298(14) Uani 1 1 d . . . . . H26 H 0.0812 0.2087 0.6956 0.036 Uiso 1 1 calc R U . . . C2B C 0.3493(6) 0.5746(3) 0.66054(17) 0.0317(14) Uani 1 1 d . . . . . H2B H 0.3966 0.5655 0.6414 0.038 Uiso 1 1 calc R U . . . C22B C 0.1801(6) 0.8138(2) 0.64180(13) 0.0211(12) Uani 1 1 d . . . . . O4B O 0.1570(4) 0.69770(18) 0.61356(10) 0.0259(9) Uani 1 1 d . . . . . C8B C -0.2117(5) 0.5365(2) 0.64235(13) 0.0187(11) Uani 1 1 d . . . . . C12B C -0.3287(10) 0.4427(4) 0.65286(19) 0.055(2) Uani 1 1 d . . . . . H12B H -0.3764 0.4090 0.6447 0.066 Uiso 1 1 calc R U . . . C13B C -0.2790(8) 0.4859(3) 0.63102(18) 0.0450(19) Uani 1 1 d . . . . . H13B H -0.2915 0.4805 0.6085 0.054 Uiso 1 1 calc R U . . . C27 C 0.2198(6) 0.1822(3) 0.66418(17) 0.0306(14) Uani 1 1 d . . . . . H27 H 0.1868 0.2056 0.6467 0.037 Uiso 1 1 calc R U . . . C4 C 0.2105(6) 0.4148(3) 0.65123(18) 0.0318(14) Uani 1 1 d . . . . . C6B C 0.1665(6) 0.6173(3) 0.68715(15) 0.0293(14) Uani 1 1 d . . . . . H6BA H 0.0862 0.6387 0.6866 0.035 Uiso 1 1 calc R U . . . C3B C 0.3993(7) 0.5570(3) 0.68998(19) 0.0408(18) Uani 1 1 d . . . . . H3B H 0.4810 0.5369 0.6907 0.049 Uiso 1 1 calc R U . . . C25 C 0.1977(6) 0.1499(3) 0.71974(15) 0.0274(13) Uani 1 1 d . . . . . C11 C 0.8731(6) 0.2791(3) 0.73573(15) 0.0295(14) Uani 1 1 d . . . . . C30B C 0.4320(9) 0.5328(4) 0.5567(2) 0.055(2) Uani 1 1 d . . . . . H30A H 0.4763 0.5198 0.5765 0.083 Uiso 1 1 calc R U . . . H30B H 0.4959 0.5371 0.5392 0.083 Uiso 1 1 calc R U . . . H30C H 0.3669 0.5024 0.5505 0.083 Uiso 1 1 calc R U . . . C23B C 0.2991(6) 0.7970(3) 0.65477(15) 0.0305(14) Uani 1 1 d . . . . . H23B H 0.3315 0.7573 0.6508 0.037 Uiso 1 1 calc R U . . . C5B C 0.2162(7) 0.5991(3) 0.71676(15) 0.0318(14) Uani 1 1 d . . . . . H5BA H 0.1701 0.6077 0.7361 0.038 Uiso 1 1 calc R U . . . C1B C 0.2307(6) 0.6053(3) 0.65812(14) 0.0230(12) Uani 1 1 d . . . . . C4B C 0.3343(7) 0.5679(4) 0.71790(18) 0.0410(18) Uani 1 1 d . . . . . C24B C 0.3717(6) 0.8366(3) 0.67332(19) 0.0380(17) Uani 1 1 d . . . . . H24B H 0.4529 0.8235 0.6818 0.046 Uiso 1 1 calc R U . . . C20B C -0.2414(6) 0.7873(3) 0.68882(16) 0.0278(13) Uani 1 1 d . . . . . H20B H -0.1738 0.8136 0.6818 0.033 Uiso 1 1 calc R U . . . C16B C -0.3839(6) 0.7028(3) 0.68070(15) 0.0252(13) Uani 1 1 d . . . . . H16B H -0.4166 0.6711 0.6674 0.030 Uiso 1 1 calc R U . . . C10B C -0.2435(7) 0.4979(3) 0.69642(17) 0.0337(15) Uani 1 1 d . . . . . H10B H -0.2307 0.5030 0.7190 0.040 Uiso 1 1 calc R U . . . C20 C 0.8914(6) 0.0819(3) 0.66991(16) 0.0308(14) Uani 1 1 d . . . . . H20 H 0.9305 0.1201 0.6654 0.037 Uiso 1 1 calc R U . . . C9 C 0.7614(6) 0.2252(3) 0.69303(15) 0.0255(13) Uani 1 1 d . . . . . H9 H 0.7032 0.1938 0.6868 0.031 Uiso 1 1 calc R U . . . C10 C 0.7889(6) 0.2332(3) 0.72561(15) 0.0301(14) Uani 1 1 d . . . . . H10 H 0.7500 0.2072 0.7412 0.036 Uiso 1 1 calc R U . . . C2 C 0.3535(6) 0.3272(3) 0.65286(15) 0.0283(13) Uani 1 1 d . . . . . H2 H 0.3905 0.2948 0.6649 0.034 Uiso 1 1 calc R U . . . C22 C 0.3317(6) 0.1471(3) 0.65945(15) 0.0247(12) Uani 1 1 d . . . . . C3 C 0.2660(7) 0.3661(3) 0.66800(17) 0.0320(14) Uani 1 1 d . . . . . H3 H 0.2438 0.3595 0.6900 0.038 Uiso 1 1 calc R U . . . C7 C 0.1118(7) 0.4552(3) 0.6678(2) 0.0434(19) Uani 1 1 d . . . . . H7A H 0.0313 0.4323 0.6714 0.065 Uiso 1 1 calc R U . . . H7C H 0.0935 0.4905 0.6541 0.065 Uiso 1 1 calc R U . . . H7D H 0.1467 0.4689 0.6885 0.065 Uiso 1 1 calc R U . . . C19B C -0.2977(6) 0.7959(3) 0.71912(15) 0.0287(13) Uani 1 1 d . . . . . H19B H -0.2695 0.8289 0.7321 0.034 Uiso 1 1 calc R U . . . C5 C 0.2473(6) 0.4237(3) 0.61955(19) 0.0354(16) Uani 1 1 d . . . . . H5A H 0.2137 0.4574 0.6079 0.042 Uiso 1 1 calc R U . . . C9B C -0.1947(6) 0.5409(3) 0.67513(15) 0.0289(14) Uani 1 1 d . . . . . H9B H -0.1479 0.5745 0.6836 0.035 Uiso 1 1 calc R U . . . C12 C 0.9290(6) 0.3157(3) 0.71214(17) 0.0317(14) Uani 1 1 d . . . . . H12 H 0.9874 0.3470 0.7184 0.038 Uiso 1 1 calc R U . . . C23 C 0.3731(7) 0.1127(3) 0.68579(16) 0.0338(15) Uani 1 1 d . . . . . H23 H 0.4476 0.0876 0.6835 0.041 Uiso 1 1 calc R U . . . C25B C 0.3296(7) 0.8942(3) 0.67971(16) 0.0350(15) Uani 1 1 d . . . . . C35 C 0.1080(8) 0.0342(4) 0.6058(2) 0.055(2) Uani 1 1 d . . . . . H35G H 0.1220 0.0417 0.6289 0.082 Uiso 1 1 calc R U . . . H35H H 0.0724 -0.0066 0.6027 0.082 Uiso 1 1 calc R U . . . H35I H 0.0467 0.0643 0.5972 0.082 Uiso 1 1 calc R U . . . C18 C 0.8913(7) -0.0110(3) 0.70144(17) 0.0340(15) Uani 1 1 d . . . . . C27B C 0.1366(7) 0.8731(3) 0.64848(16) 0.0297(14) Uani 1 1 d . . . . . H27B H 0.0553 0.8863 0.6401 0.036 Uiso 1 1 calc R U . . . C8 C 0.8161(5) 0.2616(3) 0.66911(14) 0.0211(11) Uani 1 1 d . . . . . C15B C -0.2833(5) 0.7402(2) 0.66861(13) 0.0194(11) Uani 1 1 d . . . . . C26B C 0.2102(7) 0.9121(3) 0.66697(16) 0.0340(15) Uani 1 1 d . . . . . H26B H 0.1789 0.9519 0.6711 0.041 Uiso 1 1 calc R U . . . C29B C 0.4660(8) 0.6646(4) 0.5794(2) 0.052(2) Uani 1 1 d . . . . . H29A H 0.4183 0.7022 0.5839 0.078 Uiso 1 1 calc R U . . . H29B H 0.5335 0.6725 0.5632 0.078 Uiso 1 1 calc R U . . . H29C H 0.5065 0.6498 0.5993 0.078 Uiso 1 1 calc R U . . . C17B C -0.4358(6) 0.7108(3) 0.71099(16) 0.0312(14) Uani 1 1 d . . . . . H17B H -0.5015 0.6839 0.7185 0.037 Uiso 1 1 calc R U . . . C18B C -0.3934(6) 0.7578(3) 0.73083(16) 0.0306(14) Uani 1 1 d . . . . . C29 C 0.6742(8) 0.3942(3) 0.5533(2) 0.050(2) Uani 1 1 d . . . . . H29D H 0.6108 0.4199 0.5646 0.075 Uiso 1 1 calc R U . . . H29E H 0.7171 0.4178 0.5363 0.075 Uiso 1 1 calc R U . . . H29F H 0.7394 0.3796 0.5688 0.075 Uiso 1 1 calc R U . . . C19 C 0.9435(6) 0.0450(3) 0.69399(18) 0.0353(16) Uani 1 1 d . . . . . H19 H 1.0174 0.0588 0.7057 0.042 Uiso 1 1 calc R U . . . C21 C 0.9448(8) -0.0491(4) 0.7282(2) 0.050(2) Uani 1 1 d . . . . . H21D H 1.0400 -0.0496 0.7269 0.075 Uiso 1 1 calc R U . . . H21E H 0.9117 -0.0907 0.7261 0.075 Uiso 1 1 calc R U . . . H21F H 0.9178 -0.0322 0.7490 0.075 Uiso 1 1 calc R U . . . C16 C 0.7298(7) 0.0062(3) 0.65961(18) 0.0357(16) Uani 1 1 d . . . . . H16 H 0.6574 -0.0082 0.6476 0.043 Uiso 1 1 calc R U . . . C17 C 0.7817(8) -0.0294(3) 0.68389(18) 0.0386(17) Uani 1 1 d . . . . . H17 H 0.7421 -0.0673 0.6888 0.046 Uiso 1 1 calc R U . . . C28 C 0.1279(7) 0.1510(3) 0.75140(17) 0.0385(16) Uani 1 1 d . . . . . H28D H 0.1136 0.1092 0.7588 0.058 Uiso 1 1 calc R U . . . H28E H 0.0438 0.1714 0.7488 0.058 Uiso 1 1 calc R U . . . H28F H 0.1804 0.1729 0.7673 0.058 Uiso 1 1 calc R U . . . C21B C -0.4488(7) 0.7668(4) 0.76422(18) 0.0428(18) Uani 1 1 d . . . . . H21A H -0.5392 0.7805 0.7625 0.064 Uiso 1 1 calc R U . . . H21B H -0.3974 0.7973 0.7758 0.064 Uiso 1 1 calc R U . . . H21C H -0.4458 0.7283 0.7761 0.064 Uiso 1 1 calc R U . . . C14B C -0.3690(8) 0.4018(3) 0.7084(2) 0.047(2) Uani 1 1 d . . . . . H14A H -0.4564 0.4150 0.7148 0.070 Uiso 1 1 calc R U . . . H14B H -0.3140 0.3984 0.7277 0.070 Uiso 1 1 calc R U . . . H14C H -0.3745 0.3622 0.6977 0.070 Uiso 1 1 calc R U . . . C24 C 0.3087(7) 0.1141(3) 0.71521(17) 0.0372(16) Uani 1 1 d . . . . . H24 H 0.3406 0.0903 0.7326 0.045 Uiso 1 1 calc R U . . . C14 C 0.9015(8) 0.2881(3) 0.77083(15) 0.0367(16) Uani 1 1 d . . . . . H14D H 0.8637 0.3267 0.7780 0.055 Uiso 1 1 calc R U . . . H14E H 0.9959 0.2890 0.7742 0.055 Uiso 1 1 calc R U . . . H14F H 0.8636 0.2547 0.7833 0.055 Uiso 1 1 calc R U . . . C28B C 0.4101(8) 0.9383(4) 0.6995(2) 0.050(2) Uani 1 1 d . . . . . H28A H 0.4502 0.9683 0.6851 0.075 Uiso 1 1 calc R U . . . H28B H 0.4783 0.9161 0.7110 0.075 Uiso 1 1 calc R U . . . H28C H 0.3539 0.9591 0.7151 0.075 Uiso 1 1 calc R U . . . C30 C 0.7062(9) 0.2781(4) 0.5153(2) 0.053(2) Uani 1 1 d . . . . . H30D H 0.7714 0.2645 0.5310 0.080 Uiso 1 1 calc R U . . . H30E H 0.7495 0.2998 0.4976 0.080 Uiso 1 1 calc R U . . . H30F H 0.6596 0.2429 0.5066 0.080 Uiso 1 1 calc R U . . . C31 C 1.0397(8) 0.3437(4) 0.5591(2) 0.058(3) Uani 1 1 d . . . . . H31D H 0.9861 0.3340 0.5402 0.087 Uiso 1 1 calc R U . . . H31E H 1.1309 0.3477 0.5524 0.087 Uiso 1 1 calc R U . . . H31F H 1.0100 0.3820 0.5686 0.087 Uiso 1 1 calc R U . . . C32 C 1.0619(9) 0.2066(4) 0.5715(2) 0.062(3) Uani 1 1 d . . . . . H32D H 1.0690 0.1766 0.5889 0.093 Uiso 1 1 calc R U . . . H32E H 1.1443 0.2086 0.5596 0.093 Uiso 1 1 calc R U . . . H32F H 0.9919 0.1948 0.5567 0.093 Uiso 1 1 calc R U . . . C32B C -0.0112(9) 0.5315(4) 0.5268(2) 0.056(2) Uani 1 1 d . . . . . H32A H 0.0646 0.5361 0.5409 0.083 Uiso 1 1 calc R U . . . H32B H 0.0136 0.5412 0.5045 0.083 Uiso 1 1 calc R U . . . H32C H -0.0428 0.4896 0.5278 0.083 Uiso 1 1 calc R U . . . C33 C 0.6198(16) 0.1078(5) 0.5262(3) 0.113(6) Uani 1 1 d . . . . . H33D H 0.5545 0.1302 0.5386 0.169 Uiso 1 1 calc R U . . . H33E H 0.5781 0.0887 0.5074 0.169 Uiso 1 1 calc R U . . . H33F H 0.6876 0.1358 0.5188 0.169 Uiso 1 1 calc R U . . . C7B C 0.3876(9) 0.5463(6) 0.7502(2) 0.076(3) Uani 1 1 d . . . . . H7BB H 0.3395 0.5102 0.7572 0.113 Uiso 1 1 calc R U . . . H7BC H 0.3777 0.5785 0.7663 0.113 Uiso 1 1 calc R U . . . H7BD H 0.4800 0.5362 0.7478 0.113 Uiso 1 1 calc R U . . . C33B C -0.3518(10) 0.8289(4) 0.54432(17) 0.054(2) Uani 1 1 d . . . . . H33A H -0.2757 0.8135 0.5326 0.081 Uiso 1 1 calc R U . . . H33B H -0.3750 0.8691 0.5360 0.081 Uiso 1 1 calc R U . . . H33C H -0.4251 0.8011 0.5412 0.081 Uiso 1 1 calc R U . . . C31B C -0.0930(11) 0.6636(4) 0.53523(19) 0.059(2) Uani 1 1 d . . . . . H31A H -0.1586 0.6896 0.5454 0.088 Uiso 1 1 calc R U . . . H31B H -0.0869 0.6734 0.5122 0.088 Uiso 1 1 calc R U . . . H31C H -0.0084 0.6703 0.5455 0.088 Uiso 1 1 calc R U . . . C36 C 0.2387(10) 0.0440(5) 0.5397(2) 0.051(2) Uani 0.85 1 d . . P E 1 H36G H 0.1855 0.0795 0.5343 0.076 Uiso 0.85 1 calc R U P E 1 H36H H 0.1940 0.0071 0.5325 0.076 Uiso 0.85 1 calc R U P E 1 H36I H 0.3231 0.0471 0.5288 0.076 Uiso 0.85 1 calc R U P E 1 C34B C -0.4182(17) 0.8761(6) 0.6106(4) 0.047(4) Uani 0.5 1 d . . P F 1 H34A H -0.4996 0.8536 0.6136 0.070 Uiso 0.5 1 calc R U P F 1 H34B H -0.4367 0.9149 0.5999 0.070 Uiso 0.5 1 calc R U P F 1 H34C H -0.3782 0.8838 0.6317 0.070 Uiso 0.5 1 calc R U P F 1 Si8B Si 0.1489(4) 0.8084(2) 0.54764(9) 0.0299(8) Uani 0.5 1 d D . P G 1 H8B H 0.2037 0.7730 0.5410 0.036 Uiso 0.5 1 calc R U P G 1 Si8C Si 0.1124(4) 0.8411(2) 0.55473(9) 0.0280(8) Uani 0.5 1 d D . P G 2 H8C H 0.0771 0.8808 0.5624 0.034 Uiso 0.5 1 calc R U P G 2 C34 C 0.8288(12) 0.0089(6) 0.5331(3) 0.098(4) Uani 1 1 d . . . . . H34G H 0.8939 0.0384 0.5259 0.147 Uiso 1 1 calc R U . . . H34H H 0.7973 -0.0145 0.5146 0.147 Uiso 1 1 calc R U . . . H34I H 0.8683 -0.0187 0.5489 0.147 Uiso 1 1 calc R U . . . C34C C -0.211(2) 0.8912(8) 0.6007(5) 0.079(7) Uani 0.5 1 d . . P F 2 H34D H -0.1899 0.8843 0.6235 0.118 Uiso 0.5 1 calc R U P F 2 H34E H -0.2539 0.9307 0.5983 0.118 Uiso 0.5 1 calc R U P F 2 H34F H -0.1308 0.8908 0.5879 0.118 Uiso 0.5 1 calc R U P F 2 C35B C 0.255(2) 0.8721(12) 0.5579(11) 0.069(8) Uani 0.5 1 d D U P G 1 H35A H 0.3086 0.8826 0.5392 0.104 Uiso 0.5 1 calc . U P H 1 H35B H 0.3112 0.8607 0.5760 0.104 Uiso 0.5 1 calc . U P I 1 H35C H 0.2016 0.9071 0.5641 0.104 Uiso 0.5 1 calc . U P J 1 C35C C 0.2892(19) 0.8473(14) 0.5563(11) 0.069(8) Uani 0.5 1 d D . P G 2 H35D H 0.3157 0.8618 0.5777 0.104 Uiso 0.5 1 calc . U P K 2 H35E H 0.3188 0.8761 0.5398 0.104 Uiso 0.5 1 calc . U P L 2 H35F H 0.3282 0.8075 0.5522 0.104 Uiso 0.5 1 calc . U P M 2 C36A C 0.357(7) -0.025(3) 0.5998(18) 0.075(19) Uani 0.15 1 d . U P E 2 H36J H 0.3136 -0.0626 0.5937 0.112 Uiso 0.15 1 calc R U P E 2 H36K H 0.4454 -0.0243 0.5907 0.112 Uiso 0.15 1 calc R U P E 2 H36L H 0.3629 -0.0223 0.6234 0.112 Uiso 0.15 1 calc R U P E 2 C36B C 0.0383(10) 0.8266(5) 0.5155(2) 0.078(4) Uani 1 1 d . . . . . H36A H -0.0114 0.7902 0.5096 0.116 Uiso 0.5 1 calc R U P G 1 H36B H 0.0875 0.8409 0.4967 0.116 Uiso 0.5 1 calc R U P G 1 H36C H -0.0217 0.8584 0.5226 0.116 Uiso 0.5 1 calc R U P G 1 H36D H 0.0662 0.7867 0.5075 0.116 Uiso 0.5 1 calc R U P G 2 H36E H 0.0654 0.8580 0.5002 0.116 Uiso 0.5 1 calc R U P G 2 H36F H -0.0567 0.8271 0.5176 0.116 Uiso 0.5 1 calc R U P G 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si2B 0.0169(7) 0.0153(7) 0.0210(7) 0.0000(6) -0.0003(6) 0.0004(6) Si4B 0.0197(7) 0.0172(7) 0.0211(7) 0.0036(6) -0.0002(6) -0.0030(6) Si1 0.0207(8) 0.0214(8) 0.0257(8) 0.0034(7) -0.0017(7) 0.0028(6) Si1B 0.0153(7) 0.0165(7) 0.0285(8) 0.0001(6) 0.0019(7) 0.0011(6) Si3 0.0214(8) 0.0184(8) 0.0257(8) -0.0038(6) -0.0012(7) 0.0027(6) Si4 0.0187(7) 0.0181(8) 0.0315(9) -0.0014(7) -0.0031(7) -0.0002(6) Si2 0.0170(7) 0.0192(8) 0.0246(7) 0.0019(6) 0.0000(6) 0.0003(6) Si3B 0.0168(7) 0.0161(7) 0.0237(7) 0.0023(6) -0.0023(6) 0.0009(6) Si8 0.0311(10) 0.0284(9) 0.0469(11) -0.0094(8) -0.0040(9) -0.0020(8) Si6 0.0234(8) 0.0437(11) 0.0268(9) 0.0101(8) 0.0010(7) -0.0005(8) Si5B 0.0234(8) 0.0389(10) 0.0286(8) -0.0003(8) 0.0044(8) 0.0022(8) Si6B 0.0360(10) 0.0322(10) 0.0201(7) -0.0041(7) -0.0010(8) -0.0028(8) Si5 0.0399(10) 0.0300(10) 0.0247(8) 0.0049(7) -0.0010(8) 0.0036(8) Si7 0.0618(15) 0.0421(12) 0.0332(10) -0.0044(9) -0.0049(10) -0.0047(11) Si7B 0.0688(16) 0.0392(12) 0.0417(11) 0.0101(9) -0.0103(11) 0.0197(11) O1 0.0198(19) 0.025(2) 0.039(2) -0.0011(19) -0.0021(19) 0.0015(17) O4 0.022(2) 0.021(2) 0.033(2) 0.0003(17) -0.0020(18) 0.0009(17) O6 0.022(2) 0.030(2) 0.028(2) 0.0073(18) 0.0007(18) -0.0016(18) O8 0.033(2) 0.035(3) 0.037(2) -0.006(2) -0.005(2) -0.006(2) O2B 0.0160(19) 0.022(2) 0.037(2) -0.0029(18) 0.0003(19) 0.0005(16) O3B 0.0197(19) 0.030(2) 0.029(2) -0.0056(18) 0.0021(17) -0.0030(17) O7B 0.031(2) 0.026(2) 0.036(2) 0.0035(18) -0.008(2) 0.0095(19) O1B 0.0154(18) 0.023(2) 0.040(2) 0.0033(19) 0.0023(19) -0.0009(16) O5B 0.025(2) 0.027(2) 0.031(2) -0.0060(18) 0.0032(18) -0.0016(18) O7 0.041(3) 0.040(3) 0.038(3) -0.013(2) -0.004(2) 0.008(2) O3 0.019(2) 0.026(2) 0.048(3) 0.005(2) 0.001(2) 0.0041(17) O8B 0.036(2) 0.030(2) 0.025(2) 0.0066(18) -0.0029(19) -0.012(2) O2 0.026(2) 0.022(2) 0.030(2) 0.0002(17) 0.0014(19) 0.0022(17) C11B 0.031(3) 0.021(3) 0.050(4) 0.008(3) 0.013(3) 0.001(3) C15 0.019(3) 0.023(3) 0.030(3) -0.007(2) 0.001(3) 0.005(2) O6B 0.039(3) 0.022(2) 0.025(2) -0.0028(17) -0.001(2) -0.0053(19) C6 0.029(3) 0.027(3) 0.042(4) 0.012(3) 0.000(3) -0.002(3) C13 0.030(3) 0.024(3) 0.028(3) 0.002(2) 0.003(3) -0.001(3) O5 0.042(3) 0.033(3) 0.033(2) 0.004(2) 0.001(2) 0.001(2) C1 0.013(2) 0.023(3) 0.037(3) -0.003(3) -0.001(2) -0.001(2) C26 0.021(3) 0.021(3) 0.048(4) 0.003(3) 0.001(3) 0.004(2) C2B 0.019(3) 0.034(4) 0.042(4) 0.005(3) 0.003(3) 0.001(3) C22B 0.027(3) 0.017(3) 0.019(3) 0.006(2) -0.001(2) -0.006(2) O4B 0.022(2) 0.020(2) 0.035(2) 0.0033(17) 0.0043(19) -0.0002(17) C8B 0.017(3) 0.014(3) 0.025(3) -0.001(2) 0.000(2) 0.001(2) C12B 0.081(6) 0.036(4) 0.047(4) -0.004(3) 0.007(4) -0.037(4) C13B 0.058(5) 0.038(4) 0.039(4) -0.003(3) -0.004(4) -0.029(4) C27 0.021(3) 0.024(3) 0.047(4) 0.004(3) -0.007(3) 0.003(2) C4 0.025(3) 0.017(3) 0.054(4) -0.001(3) 0.003(3) -0.003(2) C6B 0.028(3) 0.024(3) 0.037(3) -0.003(3) 0.000(3) -0.002(3) C3B 0.018(3) 0.044(4) 0.060(5) 0.017(4) -0.006(3) 0.003(3) C25 0.023(3) 0.024(3) 0.035(3) 0.002(2) -0.001(3) -0.004(2) C11 0.028(3) 0.031(3) 0.030(3) -0.002(3) 0.002(3) 0.009(3) C30B 0.054(5) 0.052(5) 0.060(5) 0.001(4) 0.023(4) 0.016(4) C23B 0.031(3) 0.026(3) 0.035(3) -0.006(3) -0.004(3) 0.003(3) C5B 0.039(4) 0.031(3) 0.026(3) 0.000(3) 0.000(3) -0.012(3) C1B 0.019(3) 0.018(3) 0.032(3) 0.006(2) 0.002(2) -0.003(2) C4B 0.035(4) 0.050(4) 0.038(4) 0.013(3) -0.016(3) -0.017(3) C24B 0.021(3) 0.036(4) 0.057(5) -0.002(3) -0.010(3) -0.004(3) C20B 0.025(3) 0.019(3) 0.040(4) 0.001(3) -0.004(3) -0.005(2) C16B 0.021(3) 0.022(3) 0.032(3) -0.002(2) -0.002(2) -0.003(2) C10B 0.031(3) 0.039(4) 0.031(3) 0.003(3) 0.000(3) 0.001(3) C20 0.030(3) 0.026(3) 0.036(3) 0.004(3) -0.002(3) -0.004(3) C9 0.023(3) 0.021(3) 0.032(3) 0.005(2) 0.001(2) -0.002(2) C10 0.033(3) 0.031(3) 0.027(3) 0.002(3) 0.005(3) 0.006(3) C2 0.027(3) 0.021(3) 0.037(3) 0.000(2) -0.005(3) 0.004(3) C22 0.019(3) 0.019(3) 0.036(3) 0.002(2) -0.004(3) -0.001(2) C3 0.035(4) 0.022(3) 0.039(4) -0.005(3) 0.000(3) 0.000(3) C7 0.037(4) 0.023(3) 0.070(5) -0.004(3) 0.014(4) -0.002(3) C19B 0.030(3) 0.024(3) 0.033(3) -0.009(2) -0.002(3) -0.004(3) C5 0.024(3) 0.019(3) 0.063(5) 0.010(3) -0.002(3) 0.004(2) C9B 0.032(3) 0.022(3) 0.032(3) -0.002(2) 0.002(3) -0.009(3) C12 0.023(3) 0.031(4) 0.041(4) -0.006(3) 0.001(3) -0.002(3) C23 0.031(3) 0.030(4) 0.041(4) 0.002(3) -0.006(3) 0.012(3) C25B 0.030(3) 0.040(4) 0.036(3) 0.000(3) 0.002(3) -0.016(3) C35 0.044(5) 0.048(5) 0.072(6) 0.007(4) 0.001(4) -0.008(4) C18 0.038(4) 0.025(3) 0.039(4) 0.003(3) -0.003(3) 0.008(3) C27B 0.031(3) 0.019(3) 0.039(3) -0.002(3) -0.003(3) -0.002(3) C8 0.013(2) 0.024(3) 0.026(3) -0.002(2) 0.001(2) 0.003(2) C15B 0.019(3) 0.015(3) 0.025(3) 0.002(2) 0.000(2) -0.001(2) C26B 0.049(4) 0.018(3) 0.034(3) -0.003(3) 0.004(3) -0.004(3) C29B 0.039(4) 0.056(5) 0.060(5) -0.002(4) 0.010(4) -0.015(4) C17B 0.026(3) 0.028(3) 0.040(4) 0.000(3) 0.010(3) -0.004(3) C18B 0.023(3) 0.032(3) 0.037(3) -0.005(3) 0.004(3) 0.005(3) C29 0.052(5) 0.033(4) 0.065(5) 0.001(4) -0.002(4) 0.000(4) C19 0.024(3) 0.029(4) 0.053(4) -0.003(3) -0.014(3) 0.003(3) C21 0.051(5) 0.048(5) 0.052(5) 0.014(4) -0.009(4) 0.006(4) C16 0.035(4) 0.021(3) 0.052(4) -0.004(3) -0.004(3) 0.003(3) C17 0.045(4) 0.021(3) 0.049(4) 0.006(3) -0.007(4) -0.008(3) C28 0.035(4) 0.042(4) 0.039(4) 0.000(3) 0.008(3) 0.001(3) C21B 0.038(4) 0.042(4) 0.048(4) -0.009(4) 0.012(3) 0.002(3) C14B 0.048(5) 0.024(4) 0.068(5) 0.007(3) 0.022(4) -0.004(3) C24 0.037(4) 0.034(4) 0.040(4) 0.011(3) 0.004(3) 0.012(3) C14 0.046(4) 0.041(4) 0.023(3) -0.005(3) -0.001(3) -0.001(3) C28B 0.048(5) 0.046(5) 0.057(5) -0.011(4) -0.002(4) -0.020(4) C30 0.059(5) 0.051(5) 0.050(5) -0.012(4) 0.002(4) 0.000(4) C31 0.041(4) 0.077(7) 0.056(5) 0.037(5) -0.001(4) -0.011(4) C32 0.056(5) 0.066(6) 0.065(6) -0.008(5) 0.011(5) 0.025(5) C32B 0.050(5) 0.049(5) 0.068(6) -0.021(4) 0.008(5) 0.005(4) C33 0.175(15) 0.075(8) 0.088(8) 0.034(6) -0.077(9) -0.038(9) C7B 0.040(5) 0.128(10) 0.059(6) 0.035(6) -0.022(4) -0.025(6) C33B 0.069(6) 0.058(5) 0.036(4) 0.017(4) 0.000(4) 0.017(5) C31B 0.101(8) 0.041(5) 0.034(4) 0.007(3) 0.010(5) -0.015(5) C36 0.044(5) 0.068(6) 0.040(5) -0.024(5) -0.002(4) -0.006(5) C34B 0.069(11) 0.021(7) 0.049(9) -0.011(6) -0.002(8) 0.017(7) Si8B 0.032(2) 0.030(2) 0.0276(18) 0.0038(16) 0.0010(16) -0.0001(18) Si8C 0.0282(19) 0.026(2) 0.0299(19) 0.0085(16) 0.0003(15) -0.0047(16) C34 0.082(8) 0.112(9) 0.099(9) -0.069(7) 0.029(7) 0.001(7) C34C 0.119(19) 0.038(10) 0.080(14) -0.013(9) -0.018(14) 0.015(12) C35B 0.051(11) 0.101(19) 0.056(7) 0.012(15) 0.001(11) -0.035(12) C35C 0.051(11) 0.101(19) 0.056(7) 0.012(15) 0.001(11) -0.035(12) C36A 0.07(3) 0.05(3) 0.10(3) 0.00(2) 0.02(2) 0.00(2) C36B 0.074(7) 0.120(9) 0.039(5) 0.035(5) -0.011(5) -0.045(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2B Si2B O1B 107.8(2) . . ? O2B Si2B C8B 110.5(2) . . ? O1B Si2B C8B 110.5(2) . . ? O6B Si2B O2B 109.2(2) . . ? O6B Si2B O1B 110.3(2) . . ? O6B Si2B C8B 108.6(2) . . ? O3B Si4B C22B 109.8(3) . . ? O3B Si4B O4B 109.1(2) . . ? O8B Si4B O3B 108.1(2) . . ? O8B Si4B C22B 111.7(2) . . ? O8B Si4B O4B 109.1(2) . . ? O4B Si4B C22B 109.0(3) . . ? O1 Si1 O4 108.4(2) . . ? O1 Si1 C1 108.7(3) . . ? O4 Si1 C1 109.5(2) . . ? O5 Si1 O1 111.0(3) . . ? O5 Si1 O4 107.8(2) . . ? O5 Si1 C1 111.4(3) . . ? O1B Si1B O5B 109.0(2) . . ? O1B Si1B O4B 109.7(2) . . ? O1B Si1B C1B 108.2(3) . . ? O5B Si1B C1B 110.0(3) . . ? O4B Si1B O5B 108.7(2) . . ? O4B Si1B C1B 111.4(3) . . ? O7 Si3 O3 110.7(3) . . ? O7 Si3 O2 108.3(3) . . ? O7 Si3 C15 109.6(3) . . ? O3 Si3 C15 108.2(3) . . ? O2 Si3 O3 109.7(2) . . ? O2 Si3 C15 110.4(3) . . ? O4 Si4 C22 110.9(2) . . ? O8 Si4 O4 105.9(2) . . ? O8 Si4 O3 110.2(3) . . ? O8 Si4 C22 112.1(3) . . ? O3 Si4 O4 110.4(2) . . ? O3 Si4 C22 107.3(3) . . ? O1 Si2 O2 109.8(2) . . ? O1 Si2 C8 109.2(2) . . ? O6 Si2 O1 107.7(2) . . ? O6 Si2 O2 109.7(2) . . ? O6 Si2 C8 111.7(3) . . ? O2 Si2 C8 108.7(2) . . ? O2B Si3B O3B 110.8(2) . . ? O2B Si3B C15B 109.3(2) . . ? O3B Si3B C15B 106.6(2) . . ? O7B Si3B O2B 107.4(2) . . ? O7B Si3B O3B 109.4(2) . . ? O7B Si3B C15B 113.4(2) . . ? O8 Si8 H8A 110.0 . . ? O8 Si8 H8BA 111.3 . . ? O8 Si8 C35 109.5(3) . . ? O8 Si8 C36 106.2(4) . . ? O8 Si8 C36A 110(2) . . ? C35 Si8 H8A 110.0 . . ? C35 Si8 H8BA 111.3 . . ? C35 Si8 C36 111.2(4) . . ? C35 Si8 C36A 103(2) . . ? C36 Si8 H8A 110.0 . . ? C36A Si8 H8BA 111.3 . . ? O6 Si6 H6 109.2 . . ? O6 Si6 C31 107.7(3) . . ? O6 Si6 C32 109.4(4) . . ? C31 Si6 H6 109.2 . . ? C31 Si6 C32 112.0(5) . . ? C32 Si6 H6 109.2 . . ? O5B Si5B H5B 109.3 . . ? O5B Si5B C30B 106.5(3) . . ? O5B Si5B C29B 110.1(3) . . ? C30B Si5B H5B 109.3 . . ? C30B Si5B C29B 112.2(4) . . ? C29B Si5B H5B 109.3 . . ? O6B Si6B H6B 108.7 . . ? O6B Si6B C32B 109.5(4) . . ? O6B Si6B C31B 109.3(3) . . ? C32B Si6B H6B 108.7 . . ? C32B Si6B C31B 111.9(5) . . ? C31B Si6B H6B 108.7 . . ? O5 Si5 H5 108.8 . . ? O5 Si5 C29 109.7(3) . . ? O5 Si5 C30 109.7(3) . . ? C29 Si5 H5 108.8 . . ? C29 Si5 C30 110.9(4) . . ? C30 Si5 H5 108.8 . . ? O7 Si7 H7 107.9 . . ? O7 Si7 C33 109.6(4) . . ? O7 Si7 C34 109.3(4) . . ? C33 Si7 H7 107.9 . . ? C34 Si7 H7 107.9 . . ? C34 Si7 C33 114.2(7) . . ? O7B Si7B H7B 104.7 . . ? O7B Si7B H7BA 104.2 . . ? O7B Si7B C33B 108.1(3) . . ? O7B Si7B C34B 116.2(6) . . ? O7B Si7B C34C 114.8(7) . . ? C33B Si7B H7B 104.7 . . ? C33B Si7B H7BA 104.2 . . ? C34B Si7B H7B 104.7 . . ? C34B Si7B C33B 116.9(6) . . ? C34C Si7B H7BA 104.2 . . ? C34C Si7B C33B 119.5(8) . . ? Si1 O1 Si2 153.7(3) . . ? Si1 O4 Si4 152.6(3) . . ? Si2 O6 Si6 143.8(3) . . ? Si4 O8 Si8 150.0(3) . . ? Si2B O2B Si3B 152.3(3) . . ? Si4B O3B Si3B 149.7(3) . . ? Si3B O7B Si7B 144.1(3) . . ? Si1B O1B Si2B 164.6(3) . . ? Si1B O5B Si5B 142.2(3) . . ? Si3 O7 Si7 151.8(4) . . ? Si3 O3 Si4 154.1(3) . . ? Si4B O8B Si8B 140.3(3) . . ? Si4B O8B Si8C 144.7(3) . . ? Si3 O2 Si2 152.9(3) . . ? C12B C11B C10B 117.8(6) . . ? C12B C11B C14B 120.6(7) . . ? C10B C11B C14B 121.4(7) . . ? C20 C15 Si3 122.3(5) . . ? C20 C15 C16 117.6(6) . . ? C16 C15 Si3 120.1(5) . . ? Si2B O6B Si6B 142.9(3) . . ? C1 C6 H6A 119.1 . . ? C5 C6 H6A 119.1 . . ? C5 C6 C1 121.8(6) . . ? C12 C13 H13 119.3 . . ? C12 C13 C8 121.4(6) . . ? C8 C13 H13 119.3 . . ? Si1 O5 Si5 147.9(3) . . ? C6 C1 Si1 123.2(5) . . ? C2 C1 Si1 119.9(5) . . ? C2 C1 C6 116.8(6) . . ? C27 C26 H26 118.9 . . ? C27 C26 C25 122.1(6) . . ? C25 C26 H26 118.9 . . ? C3B C2B H2B 119.2 . . ? C3B C2B C1B 121.6(6) . . ? C1B C2B H2B 119.2 . . ? C23B C22B Si4B 122.4(5) . . ? C23B C22B C27B 116.9(6) . . ? C27B C22B Si4B 120.7(5) . . ? Si1B O4B Si4B 149.3(3) . . ? C13B C8B Si2B 120.4(5) . . ? C9B C8B Si2B 122.7(4) . . ? C9B C8B C13B 116.9(6) . . ? C11B C12B H12B 119.1 . . ? C11B C12B C13B 121.8(7) . . ? C13B C12B H12B 119.1 . . ? C8B C13B C12B 120.3(7) . . ? C8B C13B H13B 119.9 . . ? C12B C13B H13B 119.9 . . ? C26 C27 H27 119.1 . . ? C26 C27 C22 121.8(6) . . ? C22 C27 H27 119.1 . . ? C3 C4 C7 120.0(7) . . ? C5 C4 C3 118.0(6) . . ? C5 C4 C7 122.0(6) . . ? C5B C6B H6BA 119.0 . . ? C5B C6B C1B 122.1(6) . . ? C1B C6B H6BA 119.0 . . ? C2B C3B H3B 119.3 . . ? C4B C3B C2B 121.4(7) . . ? C4B C3B H3B 119.3 . . ? C26 C25 C28 122.2(6) . . ? C26 C25 C24 116.6(6) . . ? C24 C25 C28 121.1(6) . . ? C10 C11 C14 120.6(6) . . ? C12 C11 C10 117.7(6) . . ? C12 C11 C14 121.6(6) . . ? Si5B C30B H30A 109.5 . . ? Si5B C30B H30B 109.5 . . ? Si5B C30B H30C 109.5 . . ? H30A C30B H30B 109.5 . . ? H30A C30B H30C 109.5 . . ? H30B C30B H30C 109.5 . . ? C22B C23B H23B 119.3 . . ? C24B C23B C22B 121.5(6) . . ? C24B C23B H23B 119.3 . . ? C6B C5B H5BA 120.2 . . ? C6B C5B C4B 119.5(6) . . ? C4B C5B H5BA 120.2 . . ? C2B C1B Si1B 122.8(5) . . ? C6B C1B Si1B 120.9(5) . . ? C6B C1B C2B 116.2(6) . . ? C3B C4B C5B 119.1(6) . . ? C3B C4B C7B 121.1(8) . . ? C5B C4B C7B 119.8(7) . . ? C23B C24B H24B 119.2 . . ? C25B C24B C23B 121.6(6) . . ? C25B C24B H24B 119.2 . . ? C19B C20B H20B 119.7 . . ? C19B C20B C15B 120.7(6) . . ? C15B C20B H20B 119.7 . . ? C15B C16B H16B 118.9 . . ? C17B C16B H16B 118.9 . . ? C17B C16B C15B 122.1(6) . . ? C11B C10B H10B 119.5 . . ? C11B C10B C9B 120.9(6) . . ? C9B C10B H10B 119.5 . . ? C15 C20 H20 119.7 . . ? C15 C20 C19 120.6(6) . . ? C19 C20 H20 119.7 . . ? C10 C9 H9 118.8 . . ? C10 C9 C8 122.3(6) . . ? C8 C9 H9 118.8 . . ? C11 C10 H10 119.7 . . ? C9 C10 C11 120.7(6) . . ? C9 C10 H10 119.7 . . ? C1 C2 H2 119.1 . . ? C1 C2 C3 121.9(6) . . ? C3 C2 H2 119.1 . . ? C27 C22 Si4 121.5(5) . . ? C23 C22 Si4 122.3(5) . . ? C23 C22 C27 116.2(6) . . ? C4 C3 H3 119.6 . . ? C2 C3 C4 120.8(6) . . ? C2 C3 H3 119.6 . . ? C4 C7 H7A 109.5 . . ? C4 C7 H7C 109.5 . . ? C4 C7 H7D 109.5 . . ? H7A C7 H7C 109.5 . . ? H7A C7 H7D 109.5 . . ? H7C C7 H7D 109.5 . . ? C20B C19B H19B 119.0 . . ? C18B C19B C20B 121.9(6) . . ? C18B C19B H19B 119.0 . . ? C6 C5 H5A 119.7 . . ? C4 C5 C6 120.6(6) . . ? C4 C5 H5A 119.7 . . ? C8B C9B C10B 122.3(6) . . ? C8B C9B H9B 118.9 . . ? C10B C9B H9B 118.9 . . ? C13 C12 C11 121.4(6) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C22 C23 H23 119.0 . . ? C24 C23 C22 122.0(6) . . ? C24 C23 H23 119.0 . . ? C24B C25B C26B 117.9(6) . . ? C24B C25B C28B 121.8(7) . . ? C26B C25B C28B 120.3(7) . . ? Si8 C35 H35G 109.5 . . ? Si8 C35 H35H 109.5 . . ? Si8 C35 H35I 109.5 . . ? H35G C35 H35H 109.5 . . ? H35G C35 H35I 109.5 . . ? H35H C35 H35I 109.5 . . ? C19 C18 C21 121.7(7) . . ? C19 C18 C17 117.1(6) . . ? C17 C18 C21 121.1(7) . . ? C22B C27B H27B 119.5 . . ? C26B C27B C22B 120.9(6) . . ? C26B C27B H27B 119.5 . . ? C13 C8 Si2 123.4(4) . . ? C9 C8 Si2 120.1(4) . . ? C9 C8 C13 116.5(5) . . ? C20B C15B Si3B 120.2(4) . . ? C20B C15B C16B 116.4(5) . . ? C16B C15B Si3B 123.4(4) . . ? C25B C26B H26B 119.4 . . ? C27B C26B C25B 121.2(6) . . ? C27B C26B H26B 119.4 . . ? Si5B C29B H29A 109.5 . . ? Si5B C29B H29B 109.5 . . ? Si5B C29B H29C 109.5 . . ? H29A C29B H29B 109.5 . . ? H29A C29B H29C 109.5 . . ? H29B C29B H29C 109.5 . . ? C16B C17B H17B 119.6 . . ? C16B C17B C18B 120.8(6) . . ? C18B C17B H17B 119.6 . . ? C19B C18B C17B 117.9(6) . . ? C19B C18B C21B 120.7(6) . . ? C17B C18B C21B 121.4(6) . . ? Si5 C29 H29D 109.5 . . ? Si5 C29 H29E 109.5 . . ? Si5 C29 H29F 109.5 . . ? H29D C29 H29E 109.5 . . ? H29D C29 H29F 109.5 . . ? H29E C29 H29F 109.5 . . ? C20 C19 H19 118.9 . . ? C18 C19 C20 122.2(6) . . ? C18 C19 H19 118.9 . . ? C18 C21 H21D 109.5 . . ? C18 C21 H21E 109.5 . . ? C18 C21 H21F 109.5 . . ? H21D C21 H21E 109.5 . . ? H21D C21 H21F 109.5 . . ? H21E C21 H21F 109.5 . . ? C15 C16 H16 119.5 . . ? C17 C16 C15 121.0(6) . . ? C17 C16 H16 119.5 . . ? C18 C17 H17 119.2 . . ? C16 C17 C18 121.5(6) . . ? C16 C17 H17 119.2 . . ? C25 C28 H28D 109.5 . . ? C25 C28 H28E 109.5 . . ? C25 C28 H28F 109.5 . . ? H28D C28 H28E 109.5 . . ? H28D C28 H28F 109.5 . . ? H28E C28 H28F 109.5 . . ? C18B C21B H21A 109.5 . . ? C18B C21B H21B 109.5 . . ? C18B C21B H21C 109.5 . . ? H21A C21B H21B 109.5 . . ? H21A C21B H21C 109.5 . . ? H21B C21B H21C 109.5 . . ? C11B C14B H14A 109.5 . . ? C11B C14B H14B 109.5 . . ? C11B C14B H14C 109.5 . . ? H14A C14B H14B 109.5 . . ? H14A C14B H14C 109.5 . . ? H14B C14B H14C 109.5 . . ? C25 C24 H24 119.4 . . ? C23 C24 C25 121.2(6) . . ? C23 C24 H24 119.4 . . ? C11 C14 H14D 109.5 . . ? C11 C14 H14E 109.5 . . ? C11 C14 H14F 109.5 . . ? H14D C14 H14E 109.5 . . ? H14D C14 H14F 109.5 . . ? H14E C14 H14F 109.5 . . ? C25B C28B H28A 109.5 . . ? C25B C28B H28B 109.5 . . ? C25B C28B H28C 109.5 . . ? H28A C28B H28B 109.5 . . ? H28A C28B H28C 109.5 . . ? H28B C28B H28C 109.5 . . ? Si5 C30 H30D 109.5 . . ? Si5 C30 H30E 109.5 . . ? Si5 C30 H30F 109.5 . . ? H30D C30 H30E 109.5 . . ? H30D C30 H30F 109.5 . . ? H30E C30 H30F 109.5 . . ? Si6 C31 H31D 109.5 . . ? Si6 C31 H31E 109.5 . . ? Si6 C31 H31F 109.5 . . ? H31D C31 H31E 109.5 . . ? H31D C31 H31F 109.5 . . ? H31E C31 H31F 109.5 . . ? Si6 C32 H32D 109.5 . . ? Si6 C32 H32E 109.5 . . ? Si6 C32 H32F 109.5 . . ? H32D C32 H32E 109.5 . . ? H32D C32 H32F 109.5 . . ? H32E C32 H32F 109.5 . . ? Si6B C32B H32A 109.5 . . ? Si6B C32B H32B 109.5 . . ? Si6B C32B H32C 109.5 . . ? H32A C32B H32B 109.5 . . ? H32A C32B H32C 109.5 . . ? H32B C32B H32C 109.5 . . ? Si7 C33 H33D 109.5 . . ? Si7 C33 H33E 109.5 . . ? Si7 C33 H33F 109.5 . . ? H33D C33 H33E 109.5 . . ? H33D C33 H33F 109.5 . . ? H33E C33 H33F 109.5 . . ? C4B C7B H7BB 109.5 . . ? C4B C7B H7BC 109.5 . . ? C4B C7B H7BD 109.5 . . ? H7BB C7B H7BC 109.5 . . ? H7BB C7B H7BD 109.5 . . ? H7BC C7B H7BD 109.5 . . ? Si7B C33B H33A 109.5 . . ? Si7B C33B H33B 109.5 . . ? Si7B C33B H33C 109.5 . . ? H33A C33B H33B 109.5 . . ? H33A C33B H33C 109.5 . . ? H33B C33B H33C 109.5 . . ? Si6B C31B H31A 109.5 . . ? Si6B C31B H31B 109.5 . . ? Si6B C31B H31C 109.5 . . ? H31A C31B H31B 109.5 . . ? H31A C31B H31C 109.5 . . ? H31B C31B H31C 109.5 . . ? Si8 C36 H36G 109.5 . . ? Si8 C36 H36H 109.5 . . ? Si8 C36 H36I 109.5 . . ? H36G C36 H36H 109.5 . . ? H36G C36 H36I 109.5 . . ? H36H C36 H36I 109.5 . . ? Si7B C34B H34A 109.5 . . ? Si7B C34B H34B 109.5 . . ? Si7B C34B H34C 109.5 . . ? H34A C34B H34B 109.5 . . ? H34A C34B H34C 109.5 . . ? H34B C34B H34C 109.5 . . ? O8B Si8B H8B 109.1 . . ? O8B Si8B C35B 108.3(14) . . ? O8B Si8B C36B 108.8(4) . . ? C35B Si8B H8B 109.1 . . ? C36B Si8B H8B 109.1 . . ? C36B Si8B C35B 112.3(13) . . ? O8B Si8C H8C 106.6 . . ? O8B Si8C C35C 109.9(13) . . ? O8B Si8C C36B 109.2(4) . . ? C35C Si8C H8C 106.6 . . ? C36B Si8C H8C 106.6 . . ? C36B Si8C C35C 117.5(15) . . ? Si7 C34 H34G 109.5 . . ? Si7 C34 H34H 109.5 . . ? Si7 C34 H34I 109.5 . . ? H34G C34 H34H 109.5 . . ? H34G C34 H34I 109.5 . . ? H34H C34 H34I 109.5 . . ? Si7B C34C H34D 109.5 . . ? Si7B C34C H34E 109.5 . . ? Si7B C34C H34F 109.5 . . ? H34D C34C H34E 109.5 . . ? H34D C34C H34F 109.5 . . ? H34E C34C H34F 109.5 . . ? Si8B C35B H35A 109.5 . . ? Si8B C35B H35B 109.5 . . ? Si8B C35B H35C 109.5 . . ? H35A C35B H35B 109.5 . . ? H35A C35B H35C 109.5 . . ? H35B C35B H35C 109.5 . . ? Si8C C35C H35D 109.5 . . ? Si8C C35C H35E 109.5 . . ? Si8C C35C H35F 109.5 . . ? H35D C35C H35E 109.5 . . ? H35D C35C H35F 109.5 . . ? H35E C35C H35F 109.5 . . ? Si8 C36A H36J 109.5 . . ? Si8 C36A H36K 109.5 . . ? Si8 C36A H36L 109.5 . . ? H36J C36A H36K 109.5 . . ? H36J C36A H36L 109.5 . . ? H36K C36A H36L 109.5 . . ? Si8B C36B H36A 109.5 . . ? Si8B C36B H36B 109.5 . . ? Si8B C36B H36C 109.5 . . ? Si8C C36B H36D 109.5 . . ? Si8C C36B H36E 109.5 . . ? Si8C C36B H36F 109.5 . . ? H36A C36B H36B 109.5 . . ? H36A C36B H36C 109.5 . . ? H36B C36B H36C 109.5 . . ? H36D C36B H36E 109.5 . . ? H36D C36B H36F 109.5 . . ? H36E C36B H36F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si2B O2B 1.614(4) . ? Si2B O1B 1.615(4) . ? Si2B O6B 1.604(4) . ? Si2B C8B 1.842(6) . ? Si4B O3B 1.612(4) . ? Si4B O8B 1.609(4) . ? Si4B C22B 1.842(6) . ? Si4B O4B 1.621(4) . ? Si1 O1 1.614(4) . ? Si1 O4 1.614(4) . ? Si1 O5 1.613(5) . ? Si1 C1 1.838(6) . ? Si1B O1B 1.609(4) . ? Si1B O5B 1.610(4) . ? Si1B O4B 1.610(4) . ? Si1B C1B 1.835(6) . ? Si3 O7 1.601(5) . ? Si3 O3 1.612(4) . ? Si3 O2 1.612(4) . ? Si3 C15 1.853(6) . ? Si4 O4 1.619(4) . ? Si4 O8 1.603(5) . ? Si4 O3 1.617(4) . ? Si4 C22 1.848(7) . ? Si2 O1 1.615(4) . ? Si2 O6 1.602(4) . ? Si2 O2 1.622(4) . ? Si2 C8 1.839(6) . ? Si3B O2B 1.619(4) . ? Si3B O3B 1.619(4) . ? Si3B O7B 1.605(4) . ? Si3B C15B 1.834(6) . ? Si8 H8A 1.0000 . ? Si8 H8BA 1.0000 . ? Si8 O8 1.632(5) . ? Si8 C35 1.843(9) . ? Si8 C36 1.861(9) . ? Si8 C36A 1.85(7) . ? Si6 H6 1.0000 . ? Si6 O6 1.647(4) . ? Si6 C31 1.843(8) . ? Si6 C32 1.862(9) . ? Si5B H5B 1.0000 . ? Si5B O5B 1.642(4) . ? Si5B C30B 1.841(8) . ? Si5B C29B 1.860(8) . ? Si6B H6B 1.0000 . ? Si6B O6B 1.626(4) . ? Si6B C32B 1.834(8) . ? Si6B C31B 1.844(8) . ? Si5 H5 1.0000 . ? Si5 O5 1.633(5) . ? Si5 C29 1.832(8) . ? Si5 C30 1.835(8) . ? Si7 H7 1.0000 . ? Si7 O7 1.611(5) . ? Si7 C33 1.838(11) . ? Si7 C34 1.821(11) . ? Si7B H7B 1.0000 . ? Si7B H7BA 1.0000 . ? Si7B O7B 1.638(5) . ? Si7B C33B 1.824(8) . ? Si7B C34B 1.710(15) . ? Si7B C34C 1.73(2) . ? O8B Si8B 1.674(6) . ? O8B Si8C 1.636(5) . ? C11B C12B 1.360(11) . ? C11B C10B 1.376(10) . ? C11B C14B 1.521(9) . ? C15 C20 1.393(9) . ? C15 C16 1.404(9) . ? C6 H6A 0.9500 . ? C6 C1 1.400(9) . ? C6 C5 1.399(9) . ? C13 H13 0.9500 . ? C13 C12 1.388(9) . ? C13 C8 1.405(8) . ? C1 C2 1.382(9) . ? C26 H26 0.9500 . ? C26 C27 1.376(9) . ? C26 C25 1.386(9) . ? C2B H2B 0.9500 . ? C2B C3B 1.377(10) . ? C2B C1B 1.398(8) . ? C22B C23B 1.386(9) . ? C22B C27B 1.407(8) . ? C8B C13B 1.393(8) . ? C8B C9B 1.371(8) . ? C12B H12B 0.9500 . ? C12B C13B 1.408(10) . ? C13B H13B 0.9500 . ? C27 H27 0.9500 . ? C27 C22 1.400(8) . ? C4 C3 1.400(9) . ? C4 C7 1.512(9) . ? C4 C5 1.378(10) . ? C6B H6BA 0.9500 . ? C6B C5B 1.387(9) . ? C6B C1B 1.396(9) . ? C3B H3B 0.9500 . ? C3B C4B 1.356(11) . ? C25 C28 1.494(9) . ? C25 C24 1.400(9) . ? C11 C10 1.394(9) . ? C11 C12 1.390(9) . ? C11 C14 1.495(9) . ? C30B H30A 0.9800 . ? C30B H30B 0.9800 . ? C30B H30C 0.9800 . ? C23B H23B 0.9500 . ? C23B C24B 1.382(9) . ? C5B H5BA 0.9500 . ? C5B C4B 1.395(10) . ? C4B C7B 1.519(10) . ? C24B H24B 0.9500 . ? C24B C25B 1.366(10) . ? C20B H20B 0.9500 . ? C20B C19B 1.394(9) . ? C20B C15B 1.399(8) . ? C16B H16B 0.9500 . ? C16B C15B 1.414(8) . ? C16B C17B 1.374(9) . ? C10B H10B 0.9500 . ? C10B C9B 1.388(9) . ? C20 H20 0.9500 . ? C20 C19 1.394(9) . ? C9 H9 0.9500 . ? C9 C10 1.389(8) . ? C9 C8 1.393(8) . ? C10 H10 0.9500 . ? C2 H2 0.9500 . ? C2 C3 1.391(9) . ? C22 C23 1.394(9) . ? C3 H3 0.9500 . ? C7 H7A 0.9800 . ? C7 H7C 0.9800 . ? C7 H7D 0.9800 . ? C19B H19B 0.9500 . ? C19B C18B 1.380(9) . ? C5 H5A 0.9500 . ? C9B H9B 0.9500 . ? C12 H12 0.9500 . ? C23 H23 0.9500 . ? C23 C24 1.385(10) . ? C25B C26B 1.392(10) . ? C25B C28B 1.515(10) . ? C35 H35G 0.9800 . ? C35 H35H 0.9800 . ? C35 H35I 0.9800 . ? C18 C19 1.379(10) . ? C18 C21 1.494(10) . ? C18 C17 1.400(10) . ? C27B H27B 0.9500 . ? C27B C26B 1.377(9) . ? C26B H26B 0.9500 . ? C29B H29A 0.9800 . ? C29B H29B 0.9800 . ? C29B H29C 0.9800 . ? C17B H17B 0.9500 . ? C17B C18B 1.391(9) . ? C18B C21B 1.508(9) . ? C29 H29D 0.9800 . ? C29 H29E 0.9800 . ? C29 H29F 0.9800 . ? C19 H19 0.9500 . ? C21 H21D 0.9800 . ? C21 H21E 0.9800 . ? C21 H21F 0.9800 . ? C16 H16 0.9500 . ? C16 C17 1.382(10) . ? C17 H17 0.9500 . ? C28 H28D 0.9800 . ? C28 H28E 0.9800 . ? C28 H28F 0.9800 . ? C21B H21A 0.9800 . ? C21B H21B 0.9800 . ? C21B H21C 0.9800 . ? C14B H14A 0.9800 . ? C14B H14B 0.9800 . ? C14B H14C 0.9800 . ? C24 H24 0.9500 . ? C14 H14D 0.9800 . ? C14 H14E 0.9800 . ? C14 H14F 0.9800 . ? C28B H28A 0.9800 . ? C28B H28B 0.9800 . ? C28B H28C 0.9800 . ? C30 H30D 0.9800 . ? C30 H30E 0.9800 . ? C30 H30F 0.9800 . ? C31 H31D 0.9800 . ? C31 H31E 0.9800 . ? C31 H31F 0.9800 . ? C32 H32D 0.9800 . ? C32 H32E 0.9800 . ? C32 H32F 0.9800 . ? C32B H32A 0.9800 . ? C32B H32B 0.9800 . ? C32B H32C 0.9800 . ? C33 H33D 0.9800 . ? C33 H33E 0.9800 . ? C33 H33F 0.9800 . ? C7B H7BB 0.9800 . ? C7B H7BC 0.9800 . ? C7B H7BD 0.9800 . ? C33B H33A 0.9800 . ? C33B H33B 0.9800 . ? C33B H33C 0.9800 . ? C31B H31A 0.9800 . ? C31B H31B 0.9800 . ? C31B H31C 0.9800 . ? C36 H36G 0.9800 . ? C36 H36H 0.9800 . ? C36 H36I 0.9800 . ? C34B H34A 0.9800 . ? C34B H34B 0.9800 . ? C34B H34C 0.9800 . ? Si8B H8B 1.0000 . ? Si8B C35B 1.83(2) . ? Si8B C36B 1.796(10) . ? Si8C H8C 1.0000 . ? Si8C C35C 1.823(19) . ? Si8C C36B 1.822(9) . ? C34 H34G 0.9800 . ? C34 H34H 0.9800 . ? C34 H34I 0.9800 . ? C34C H34D 0.9800 . ? C34C H34E 0.9800 . ? C34C H34F 0.9800 . ? C35B H35A 0.9800 . ? C35B H35B 0.9800 . ? C35B H35C 0.9800 . ? C35C H35D 0.9800 . ? C35C H35E 0.9800 . ? C35C H35F 0.9800 . ? C36A H36J 0.9800 . ? C36A H36K 0.9800 . ? C36A H36L 0.9800 . ? C36B H36A 0.9800 . ? C36B H36B 0.9800 . ? C36B H36C 0.9800 . ? C36B H36D 0.9800 . ? C36B H36E 0.9800 . ? C36B H36F 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Si2B C8B C13B C12B 179.6(7) . . . . ? Si2B C8B C9B C10B -179.2(5) . . . . ? Si4B O8B Si8B C35B -66.0(12) . . . . ? Si4B O8B Si8B C36B 171.7(6) . . . . ? Si4B O8B Si8C C35C 40.8(15) . . . . ? Si4B O8B Si8C C36B 171.1(6) . . . . ? Si4B C22B C23B C24B 178.6(5) . . . . ? Si4B C22B C27B C26B -178.5(5) . . . . ? Si1 C1 C2 C3 -174.5(5) . . . . ? Si3 C15 C20 C19 -178.6(5) . . . . ? Si3 C15 C16 C17 179.6(6) . . . . ? Si4 C22 C23 C24 -178.4(6) . . . . ? O1 Si1 O4 Si4 14.6(7) . . . . ? O1 Si1 O5 Si5 -36.3(7) . . . . ? O1 Si1 C1 C6 122.1(5) . . . . ? O1 Si1 C1 C2 -61.7(5) . . . . ? O1 Si2 O6 Si6 -170.2(5) . . . . ? O1 Si2 O2 Si3 -37.2(7) . . . . ? O1 Si2 C8 C13 -103.2(5) . . . . ? O1 Si2 C8 C9 76.1(5) . . . . ? O4 Si1 O1 Si2 54.6(7) . . . . ? O4 Si1 O5 Si5 -154.9(6) . . . . ? O4 Si1 C1 C6 -119.6(5) . . . . ? O4 Si1 C1 C2 56.5(5) . . . . ? O4 Si4 O8 Si8 -174.1(6) . . . . ? O4 Si4 O3 Si3 -20.8(9) . . . . ? O4 Si4 C22 C27 44.0(6) . . . . ? O4 Si4 C22 C23 -139.1(5) . . . . ? O6 Si2 O1 Si1 88.9(7) . . . . ? O6 Si2 O2 Si3 -155.5(6) . . . . ? O6 Si2 C8 C13 15.8(6) . . . . ? O6 Si2 C8 C9 -164.9(4) . . . . ? O8 Si4 O4 Si1 -159.7(6) . . . . ? O8 Si4 O3 Si3 95.8(8) . . . . ? O8 Si4 C22 C27 -74.1(6) . . . . ? O8 Si4 C22 C23 102.8(6) . . . . ? O2B Si2B O1B Si1B -40.5(13) . . . . ? O2B Si2B O6B Si6B 70.5(6) . . . . ? O2B Si2B C8B C13B 117.4(6) . . . . ? O2B Si2B C8B C9B -64.5(6) . . . . ? O2B Si3B O3B Si4B 59.4(6) . . . . ? O2B Si3B O7B Si7B -175.1(5) . . . . ? O2B Si3B C15B C20B 150.1(5) . . . . ? O2B Si3B C15B C16B -29.5(5) . . . . ? O3B Si4B O8B Si8B -174.4(5) . . . . ? O3B Si4B O8B Si8C 135.3(6) . . . . ? O3B Si4B C22B C23B 121.9(5) . . . . ? O3B Si4B C22B C27B -59.5(5) . . . . ? O3B Si4B O4B Si1B 0.6(7) . . . . ? O3B Si3B O2B Si2B 9.4(7) . . . . ? O3B Si3B O7B Si7B -54.8(6) . . . . ? O3B Si3B C15B C20B 30.3(5) . . . . ? O3B Si3B C15B C16B -149.3(5) . . . . ? O7B Si3B O2B Si2B 128.8(6) . . . . ? O7B Si3B O3B Si4B -58.9(6) . . . . ? O7B Si3B C15B C20B -90.2(5) . . . . ? O7B Si3B C15B C16B 90.3(5) . . . . ? O1B Si2B O2B Si3B -3.6(7) . . . . ? O1B Si2B O6B Si6B -47.7(6) . . . . ? O1B Si2B C8B C13B -123.5(6) . . . . ? O1B Si2B C8B C9B 54.6(6) . . . . ? O1B Si1B O5B Si5B 146.1(4) . . . . ? O1B Si1B O4B Si4B 25.6(7) . . . . ? O1B Si1B C1B C2B 127.7(5) . . . . ? O1B Si1B C1B C6B -48.7(5) . . . . ? O5B Si1B O1B Si2B -97.6(12) . . . . ? O5B Si1B O4B Si4B 144.7(5) . . . . ? O5B Si1B C1B C2B 8.8(6) . . . . ? O5B Si1B C1B C6B -167.6(5) . . . . ? O7 Si3 O3 Si4 -73.7(8) . . . . ? O7 Si3 O2 Si2 135.8(6) . . . . ? O7 Si3 C15 C20 109.0(5) . . . . ? O7 Si3 C15 C16 -68.4(6) . . . . ? O3 Si3 O7 Si7 2.2(9) . . . . ? O3 Si3 O2 Si2 14.9(7) . . . . ? O3 Si3 C15 C20 -130.3(5) . . . . ? O3 Si3 C15 C16 52.3(6) . . . . ? O3 Si4 O4 Si1 -40.5(7) . . . . ? O3 Si4 O8 Si8 66.5(7) . . . . ? O3 Si4 C22 C27 164.8(5) . . . . ? O3 Si4 C22 C23 -18.3(6) . . . . ? O8B Si4B O3B Si3B 43.2(7) . . . . ? O8B Si4B C22B C23B -118.3(5) . . . . ? O8B Si4B C22B C27B 60.4(5) . . . . ? O8B Si4B O4B Si1B -117.3(6) . . . . ? O2 Si3 O7 Si7 -118.1(7) . . . . ? O2 Si3 O3 Si4 45.7(8) . . . . ? O2 Si3 C15 C20 -10.2(6) . . . . ? O2 Si3 C15 C16 172.4(5) . . . . ? O2 Si2 O1 Si1 -30.6(8) . . . . ? O2 Si2 O6 Si6 -50.7(6) . . . . ? O2 Si2 C8 C13 137.0(5) . . . . ? O2 Si2 C8 C9 -43.7(5) . . . . ? C11B C12B C13B C8B -1.6(14) . . . . ? C11B C10B C9B C8B 0.9(11) . . . . ? C15 Si3 O7 Si7 121.4(7) . . . . ? C15 Si3 O3 Si4 166.2(7) . . . . ? C15 Si3 O2 Si2 -104.2(7) . . . . ? C15 C20 C19 C18 0.4(11) . . . . ? C15 C16 C17 C18 -2.3(11) . . . . ? O6B Si2B O2B Si3B -123.4(6) . . . . ? O6B Si2B O1B Si1B 78.6(12) . . . . ? O6B Si2B C8B C13B -2.4(6) . . . . ? O6B Si2B C8B C9B 175.7(5) . . . . ? C6 C1 C2 C3 1.8(9) . . . . ? O5 Si1 O1 Si2 -63.6(7) . . . . ? O5 Si1 O4 Si4 134.9(6) . . . . ? O5 Si1 C1 C6 -0.5(6) . . . . ? O5 Si1 C1 C2 175.6(5) . . . . ? C1 Si1 O1 Si2 173.5(7) . . . . ? C1 Si1 O4 Si4 -103.8(6) . . . . ? C1 Si1 O5 Si5 85.0(7) . . . . ? C1 C6 C5 C4 -1.5(10) . . . . ? C1 C2 C3 C4 -0.8(10) . . . . ? C26 C27 C22 Si4 178.6(5) . . . . ? C26 C27 C22 C23 1.5(9) . . . . ? C26 C25 C24 C23 -0.1(10) . . . . ? C2B C3B C4B C5B -1.8(11) . . . . ? C2B C3B C4B C7B 177.6(8) . . . . ? C22B Si4B O3B Si3B 165.2(6) . . . . ? C22B Si4B O8B Si8B 64.7(6) . . . . ? C22B Si4B O8B Si8C 14.5(7) . . . . ? C22B Si4B O4B Si1B 120.5(6) . . . . ? C22B C23B C24B C25B -0.1(11) . . . . ? C22B C27B C26B C25B -0.2(10) . . . . ? O4B Si4B O3B Si3B -75.3(6) . . . . ? O4B Si4B O8B Si8B -55.9(6) . . . . ? O4B Si4B O8B Si8C -106.1(6) . . . . ? O4B Si4B C22B C23B 2.3(6) . . . . ? O4B Si4B C22B C27B -179.0(5) . . . . ? O4B Si1B O1B Si2B 21.2(13) . . . . ? O4B Si1B O5B Si5B 26.7(6) . . . . ? O4B Si1B C1B C2B -111.7(5) . . . . ? O4B Si1B C1B C6B 71.9(5) . . . . ? C8B Si2B O2B Si3B 117.1(6) . . . . ? C8B Si2B O1B Si1B -161.3(12) . . . . ? C8B Si2B O6B Si6B -168.9(5) . . . . ? C12B C11B C10B C9B -1.1(11) . . . . ? C13B C8B C9B C10B -1.0(10) . . . . ? C27 C26 C25 C28 -179.3(6) . . . . ? C27 C26 C25 C24 0.3(10) . . . . ? C27 C22 C23 C24 -1.4(10) . . . . ? C6B C5B C4B C3B 1.1(10) . . . . ? C6B C5B C4B C7B -178.4(7) . . . . ? C3B C2B C1B Si1B -176.3(5) . . . . ? C3B C2B C1B C6B 0.2(9) . . . . ? C25 C26 C27 C22 -1.0(10) . . . . ? C30B Si5B O5B Si1B 148.8(5) . . . . ? C23B C22B C27B C26B 0.2(9) . . . . ? C23B C24B C25B C26B 0.2(11) . . . . ? C23B C24B C25B C28B -178.7(7) . . . . ? C5B C6B C1B Si1B 175.6(5) . . . . ? C5B C6B C1B C2B -1.0(9) . . . . ? C1B Si1B O1B Si2B 142.9(12) . . . . ? C1B Si1B O5B Si5B -95.5(5) . . . . ? C1B Si1B O4B Si4B -94.0(6) . . . . ? C1B C2B C3B C4B 1.2(11) . . . . ? C1B C6B C5B C4B 0.3(9) . . . . ? C24B C25B C26B C27B 0.0(10) . . . . ? C20B C19B C18B C17B -1.9(10) . . . . ? C20B C19B C18B C21B 177.6(6) . . . . ? C16B C17B C18B C19B -0.1(10) . . . . ? C16B C17B C18B C21B -179.5(6) . . . . ? C10B C11B C12B C13B 1.5(13) . . . . ? C20 C15 C16 C17 2.0(10) . . . . ? C10 C11 C12 C13 0.6(9) . . . . ? C10 C9 C8 Si2 -179.4(5) . . . . ? C10 C9 C8 C13 -0.1(9) . . . . ? C22 Si4 O4 Si1 78.4(7) . . . . ? C22 Si4 O8 Si8 -53.0(7) . . . . ? C22 Si4 O3 Si3 -141.9(7) . . . . ? C22 C23 C24 C25 0.7(11) . . . . ? C3 C4 C5 C6 2.6(10) . . . . ? C7 C4 C3 C2 177.7(6) . . . . ? C7 C4 C5 C6 -176.5(6) . . . . ? C19B C20B C15B Si3B -179.7(5) . . . . ? C19B C20B C15B C16B -0.2(9) . . . . ? C5 C6 C1 Si1 175.6(5) . . . . ? C5 C6 C1 C2 -0.7(9) . . . . ? C5 C4 C3 C2 -1.4(10) . . . . ? C9B C8B C13B C12B 1.4(11) . . . . ? C12 C13 C8 Si2 179.3(5) . . . . ? C12 C13 C8 C9 0.0(9) . . . . ? C12 C11 C10 C9 -0.7(9) . . . . ? C35 Si8 O8 Si4 74.0(7) . . . . ? C27B C22B C23B C24B -0.1(9) . . . . ? C8 Si2 O1 Si1 -149.6(7) . . . . ? C8 Si2 O6 Si6 69.9(6) . . . . ? C8 Si2 O2 Si3 82.2(7) . . . . ? C8 C13 C12 C11 -0.3(10) . . . . ? C8 C9 C10 C11 0.4(9) . . . . ? C15B Si3B O2B Si2B -107.8(6) . . . . ? C15B Si3B O3B Si4B 178.2(6) . . . . ? C15B Si3B O7B Si7B 64.0(6) . . . . ? C15B C20B C19B C18B 2.0(10) . . . . ? C15B C16B C17B C18B 1.9(10) . . . . ? C29B Si5B O5B Si1B 26.9(6) . . . . ? C17B C16B C15B Si3B 177.8(5) . . . . ? C17B C16B C15B C20B -1.7(9) . . . . ? C29 Si5 O5 Si1 -19.7(7) . . . . ? C19 C18 C17 C16 1.5(11) . . . . ? C21 C18 C19 C20 -177.6(7) . . . . ? C21 C18 C17 C16 178.5(7) . . . . ? C16 C15 C20 C19 -1.1(9) . . . . ? C17 C18 C19 C20 -0.6(11) . . . . ? C28 C25 C24 C23 179.5(7) . . . . ? C14B C11B C12B C13B 177.9(8) . . . . ? C14B C11B C10B C9B -177.5(7) . . . . ? C14 C11 C10 C9 179.3(6) . . . . ? C14 C11 C12 C13 -179.4(6) . . . . ? C28B C25B C26B C27B 178.9(7) . . . . ? C30 Si5 O5 Si1 102.4(7) . . . . ? C31 Si6 O6 Si2 177.7(5) . . . . ? C32 Si6 O6 Si2 55.8(6) . . . . ? C32B Si6B O6B Si2B 96.8(6) . . . . ? C33 Si7 O7 Si3 67.9(10) . . . . ? C33B Si7B O7B Si3B 160.2(6) . . . . ? C31B Si6B O6B Si2B -26.1(7) . . . . ? C36 Si8 O8 Si4 -165.9(7) . . . . ? C34B Si7B O7B Si3B -66.0(9) . . . . ? C34 Si7 O7 Si3 -166.3(8) . . . . ? C34C Si7B O7B Si3B 23.9(11) . . . . ? C36A Si8 O8 Si4 -38(2) . . . . ?