#------------------------------------------------------------------------------ #$Date: 2017-05-06 01:08:43 +0300 (Sat, 06 May 2017) $ #$Revision: 196439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/23/7042375.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_7042375 loop_ _publ_author_name 'Reuter, K.' 'Maas, R. G. M.' 'Reuter, A.' 'Kilgenstein, F.' 'Asfaha, Y.' 'von H\"anisch, C' _publ_section_title ; Synthesis of heteroatomic bridged paracyclophanes. ; _journal_issue 14 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 4530 _journal_page_last 4541 _journal_paper_doi 10.1039/c7dt00321h _journal_volume 46 _journal_year 2017 _chemical_formula_moiety '2(C18 H34 O2 Si2), C H Cl3' _chemical_formula_sum 'C37 H69 Cl3 O4 Si4' _chemical_formula_weight 796.63 _chemical_name_systematic ; ? ; _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 mixed _audit_creation_date 2016-11-15 _audit_creation_method ; Olex2 1.2 (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _audit_update_record ; 2017-01-13 deposited with the CCDC. 2017-02-24 downloaded from the CCDC. ; _cell_angle_alpha 104.231(2) _cell_angle_beta 105.552(2) _cell_angle_gamma 101.563(2) _cell_formula_units_Z 2 _cell_length_a 12.4377(9) _cell_length_b 12.9833(8) _cell_length_c 15.6637(10) _cell_measurement_reflns_used 7614 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 25.25 _cell_measurement_theta_min 2.48 _cell_volume 2263.9(3) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0773 _diffrn_reflns_av_unetI/netI 0.0506 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 41342 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.301 _diffrn_reflns_theta_max 25.301 _diffrn_reflns_theta_min 2.480 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.342 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.7052 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1136 before and 0.0751 after correction. The Ratio of minimum to maximum transmission is 0.9463. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_meas 1.169 _exptl_crystal_description plate _exptl_crystal_F_000 860 _exptl_crystal_size_max 0.332 _exptl_crystal_size_mid 0.251 _exptl_crystal_size_min 0.052 _refine_diff_density_max 0.416 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 457 _refine_ls_number_reflns 8233 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0424 _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^)+(0.0349P)^2^+1.5976P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0850 _refine_ls_wR_factor_ref 0.0955 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6080 _reflns_number_total 8233 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; shelx.res created by SHELXL-2014/7 TITL YA1424_0m in P-1 CELL 0.71073 12.4377 12.9833 15.6637 104.231 105.552 101.563 ZERR 2 0.0009 0.0008 0.001 0.002 0.002 0.002 LATT 1 SFAC C H Cl O Si UNIT 74 138 6 8 8 L.S. 14 PLAN 20 BOND MORE -1 BOND $H CONF fmap 2 acta 52 MERG 2 REM REM REM WGHT 0.034900 1.597600 FVAR 0.15323 C10 1 0.759111 0.805981 0.731310 11.00000 0.01580 0.01893 = 0.02070 0.01271 0.00737 0.00520 AFIX 13 H10 2 0.734547 0.758299 0.766407 11.00000 -1.20000 AFIX 0 C15 1 0.976276 1.258127 0.511566 11.00000 0.01144 0.01650 = 0.01075 0.00465 0.00185 0.00142 AFIX 13 H15 2 1.024073 1.297899 0.576994 11.00000 -1.20000 AFIX 0 C11 1 0.890245 0.822240 0.750336 11.00000 0.01914 0.02466 = 0.03572 0.01139 0.01167 0.01069 AFIX 137 H11A 2 0.903704 0.751800 0.728127 11.00000 -1.50000 H11B 2 0.931192 0.854368 0.816295 11.00000 -1.50000 H11C 2 0.917718 0.870702 0.718464 11.00000 -1.50000 AFIX 0 C16 1 1.013000 1.328856 0.453074 11.00000 0.01544 0.02306 = 0.01846 0.00859 0.00743 0.00290 AFIX 137 H16A 2 1.093476 1.336531 0.459734 11.00000 -1.50000 H16B 2 1.002381 1.400814 0.474414 11.00000 -1.50000 H16C 2 0.966085 1.293412 0.388532 11.00000 -1.50000 AFIX 0 C7 1 0.819149 1.016978 0.899313 11.00000 0.01536 0.03025 = 0.01418 0.00808 0.00478 0.00425 AFIX 13 H7 2 0.899540 1.042389 0.900825 11.00000 -1.20000 AFIX 0 C21 1 0.791684 1.379583 0.538520 11.00000 0.01655 0.01226 = 0.01420 0.00710 0.00610 0.00214 AFIX 13 H21 2 0.804681 1.416905 0.493336 11.00000 -1.20000 AFIX 0 C12 1 0.691416 0.744729 0.627411 11.00000 0.02638 0.01750 = 0.02523 0.00569 0.00729 0.00738 AFIX 137 H12A 2 0.718822 0.786065 0.590571 11.00000 -1.50000 H12B 2 0.609973 0.737214 0.615815 11.00000 -1.50000 H12C 2 0.703062 0.672552 0.610787 11.00000 -1.50000 AFIX 0 C9 1 0.818220 0.943638 0.962329 11.00000 0.02852 0.05290 = 0.02061 0.02207 0.00601 0.00566 AFIX 137 H9A 2 0.863785 0.987378 1.025720 11.00000 -1.50000 H9B 2 0.850713 0.884745 0.942129 11.00000 -1.50000 H9C 2 0.739580 0.912814 0.958642 11.00000 -1.50000 AFIX 0 C22 1 0.665064 1.365792 0.534236 11.00000 0.02329 0.02621 = 0.02509 0.01251 0.01248 0.01120 AFIX 137 H22A 2 0.649269 1.327751 0.576851 11.00000 -1.50000 H22B 2 0.614133 1.323512 0.471890 11.00000 -1.50000 H22C 2 0.652346 1.437459 0.551279 11.00000 -1.50000 AFIX 0 C14 1 1.003327 1.147015 0.485135 11.00000 0.01987 0.02324 = 0.02909 0.00823 0.01089 0.00962 AFIX 137 H14A 2 0.957933 1.105687 0.421162 11.00000 -1.50000 H14B 2 0.984394 1.105664 0.524805 11.00000 -1.50000 H14C 2 1.084625 1.159983 0.492854 11.00000 -1.50000 AFIX 0 C8 1 0.782535 1.120373 0.937638 11.00000 0.03491 0.04138 = 0.01913 -0.00085 0.01001 0.01050 AFIX 137 H8A 2 0.705316 1.098018 0.940086 11.00000 -1.50000 H8B 2 0.783702 1.165418 0.897425 11.00000 -1.50000 H8C 2 0.835733 1.162225 0.999326 11.00000 -1.50000 AFIX 0 O1 4 0.732072 1.172767 0.395415 11.00000 0.01681 0.01746 = 0.01363 0.00535 0.00065 0.00412 AFIX 147 H1 2 0.702132 1.215011 0.372737 11.00000 -1.50000 AFIX 0 O2 4 0.586806 0.907880 0.763070 11.00000 0.01337 0.02763 = 0.02517 0.01451 0.00794 0.00682 AFIX 147 H2 2 0.565524 0.964293 0.770579 11.00000 -1.50000 AFIX 0 C20 1 0.874326 1.454242 0.635573 11.00000 0.03018 0.01472 = 0.02101 0.00370 0.00857 0.00493 AFIX 137 H20A 2 0.856829 1.523903 0.650192 11.00000 -1.50000 H20B 2 0.953278 1.466701 0.636127 11.00000 -1.50000 H20C 2 0.864675 1.418922 0.681239 11.00000 -1.50000 AFIX 0 C31 1 0.537841 1.357348 0.039805 11.00000 0.01648 0.00816 = 0.01519 0.00234 0.00366 0.00380 AFIX 43 H31 2 0.561286 1.433973 0.066990 11.00000 -1.20000 AFIX 0 C30 1 0.548692 1.290225 0.097563 11.00000 0.01093 0.01103 = 0.01167 0.00212 0.00383 0.00477 C32 1 0.596351 1.482281 0.274370 11.00000 0.01707 0.01185 = 0.01265 0.00583 0.00540 0.00305 AFIX 13 H32 2 0.605532 1.528775 0.234619 11.00000 -1.20000 AFIX 0 C34 1 0.790526 1.377918 0.239186 11.00000 0.01473 0.02635 = 0.01124 0.00625 0.00281 0.00544 AFIX 13 H34 2 0.834934 1.408068 0.306194 11.00000 -1.20000 AFIX 0 C29 1 0.469394 1.457704 0.271695 11.00000 0.02319 0.01863 = 0.03131 0.00888 0.01438 0.00809 AFIX 137 H29A 2 0.457754 1.412248 0.310241 11.00000 -1.50000 H29B 2 0.418628 1.419399 0.208554 11.00000 -1.50000 H29C 2 0.452346 1.526083 0.294617 11.00000 -1.50000 AFIX 0 C33 1 0.679116 1.548520 0.373874 11.00000 0.03272 0.01310 = 0.01411 0.00263 0.00452 0.00677 AFIX 137 H33A 2 0.659111 1.615540 0.395620 11.00000 -1.50000 H33B 2 0.757777 1.566630 0.373741 11.00000 -1.50000 H33C 2 0.672243 1.504834 0.414518 11.00000 -1.50000 AFIX 0 C28 1 0.509158 1.175692 0.052938 11.00000 0.01944 0.01332 = 0.01481 0.00631 0.00501 0.00543 AFIX 43 H28 2 0.513053 1.128272 0.088826 11.00000 -1.20000 AFIX 0 C36 1 0.818238 1.270299 0.200187 11.00000 0.02429 0.04243 = 0.02152 0.00293 0.00641 0.01910 AFIX 137 H36A 2 0.774369 1.238122 0.134726 11.00000 -1.50000 H36B 2 0.797848 1.219381 0.232410 11.00000 -1.50000 H36C 2 0.899924 1.285720 0.208899 11.00000 -1.50000 AFIX 0 C35 1 0.829819 1.463568 0.193268 11.00000 0.01522 0.04733 = 0.02891 0.01955 0.00643 0.00280 AFIX 137 H35A 2 0.910768 1.473788 0.200572 11.00000 -1.50000 H35B 2 0.818523 1.532847 0.222556 11.00000 -1.50000 H35C 2 0.784738 1.437630 0.127961 11.00000 -1.50000 AFIX 0 O4 4 0.602390 1.263068 0.280677 11.00000 0.02293 0.01427 = 0.01576 0.00571 0.00370 0.00222 AFIX 147 H4A 2 0.533187 1.228314 0.257557 11.00000 -1.50000 AFIX 0 C37 1 0.144716 0.428927 0.026630 11.00000 0.03406 0.03654 = 0.02858 0.00774 0.01087 0.01216 SI1 5 0.820322 1.241494 0.503656 11.00000 0.01061 0.01013 = 0.01041 0.00443 0.00219 0.00102 SI4 5 0.632143 1.352268 0.225342 11.00000 0.01308 0.01060 = 0.01017 0.00387 0.00267 0.00346 SI2 5 0.726885 0.940186 0.774424 11.00000 0.01009 0.01678 = 0.01314 0.00822 0.00434 0.00371 C1 1 0.788376 1.159172 0.581215 11.00000 0.01146 0.01228 = 0.01379 0.00576 0.00522 0.00510 C6 1 0.870083 1.178984 0.668944 11.00000 0.00993 0.01250 = 0.01744 0.00444 0.00317 0.00093 AFIX 43 H6 2 0.938488 1.236471 0.689527 11.00000 -1.20000 AFIX 0 C4 1 0.685871 1.073634 0.555025 11.00000 0.01308 0.01376 = 0.01419 0.00521 0.00123 0.00389 AFIX 43 H4 2 0.628637 1.058688 0.497795 11.00000 -1.20000 AFIX 0 C2 1 0.750806 1.029459 0.699341 11.00000 0.01186 0.01279 = 0.01183 0.00408 0.00615 0.00499 C5 1 0.852322 1.115663 0.726145 11.00000 0.01105 0.01641 = 0.01171 0.00541 0.00178 0.00521 AFIX 43 H5 2 0.909341 1.131053 0.783579 11.00000 -1.20000 AFIX 0 C3 1 0.667330 1.010297 0.612431 11.00000 0.01209 0.01155 = 0.01736 0.00462 0.00397 -0.00029 AFIX 43 H3 2 0.598075 0.954052 0.592714 11.00000 -1.20000 AFIX 0 C1AA 1 0.456577 1.197938 -0.101370 11.00000 0.00865 0.01119 = 0.01284 0.00207 0.00344 0.00487 C2AA 1 0.464168 1.131095 -0.043846 11.00000 0.01854 0.00817 = 0.01485 0.00186 0.00399 0.00359 AFIX 43 H2AA 2 0.438365 1.054456 -0.071068 11.00000 -1.20000 AFIX 0 C0AA 1 0.493262 1.312713 -0.056387 11.00000 0.01671 0.01236 = 0.01240 0.00605 0.00294 0.00591 AFIX 43 H0AA 2 0.487434 1.360072 -0.092258 11.00000 -1.20000 AFIX 0 SI0A 5 0.399649 1.141311 -0.231665 11.00000 0.01144 0.00942 = 0.01048 0.00208 0.00265 0.00273 O0AA 4 0.423498 1.018999 -0.263313 11.00000 0.02090 0.01109 = 0.01930 0.00139 0.00586 0.00308 AFIX 147 H0AB 2 0.366938 0.976013 -0.307096 11.00000 -1.50000 AFIX 0 C3AA 1 0.238673 1.120417 -0.275560 11.00000 0.01267 0.01511 = 0.01302 0.00429 0.00204 0.00192 AFIX 13 H3AA 2 0.209677 1.078995 -0.342479 11.00000 -1.20000 AFIX 0 C6AA 1 0.478468 1.240272 -0.278969 11.00000 0.01328 0.00879 = 0.01491 0.00177 0.00444 0.00344 AFIX 13 H6AA 2 0.458120 1.309727 -0.261239 11.00000 -1.20000 AFIX 0 C8AA 1 0.437308 1.196817 -0.385924 11.00000 0.01827 0.01892 = 0.01686 0.00488 0.00738 0.00213 AFIX 137 H8AA 2 0.464700 1.133956 -0.405654 11.00000 -1.50000 H8AB 2 0.467664 1.254115 -0.409109 11.00000 -1.50000 H8AC 2 0.353766 1.175148 -0.410036 11.00000 -1.50000 AFIX 0 C7AA 1 0.611482 1.267708 -0.238359 11.00000 0.01581 0.01884 = 0.01977 0.00466 0.00674 0.00355 AFIX 137 H7AA 2 0.636021 1.296847 -0.171461 11.00000 -1.50000 H7AB 2 0.646950 1.321844 -0.262221 11.00000 -1.50000 H7AC 2 0.634656 1.201591 -0.255999 11.00000 -1.50000 AFIX 0 C4AA 1 0.209912 1.231421 -0.263757 11.00000 0.01373 0.02408 = 0.03044 0.01202 0.00624 0.00772 AFIX 137 H4AA 2 0.242872 1.276053 -0.199164 11.00000 -1.50000 H4AB 2 0.126952 1.218241 -0.284053 11.00000 -1.50000 H4AC 2 0.241904 1.269479 -0.300662 11.00000 -1.50000 AFIX 0 C5AA 1 0.175189 1.052373 -0.227032 11.00000 0.01537 0.02851 = 0.03195 0.01416 0.00770 0.00310 AFIX 137 H5AA 2 0.191607 0.982057 -0.236426 11.00000 -1.50000 H5AB 2 0.092836 1.040709 -0.252980 11.00000 -1.50000 H5AC 2 0.201402 1.091777 -0.161326 11.00000 -1.50000 AFIX 0 H37 2 0.159191 0.509305 0.039980 11.00000 0.04274 CL1 3 0.020413 0.362270 -0.072565 11.00000 0.03522 0.04824 = 0.04050 0.00440 0.00238 0.00519 CL2 3 0.266144 0.390091 0.009113 11.00000 0.03839 0.06474 = 0.03828 0.01927 0.02000 0.02348 CL3 3 0.121917 0.400592 0.125019 11.00000 0.07205 0.13304 = 0.04548 0.04654 0.04127 0.05821 HKLF 4 REM YA1424_0m in P-1 REM R1 = 0.0424 for 6080 Fo > 4sig(Fo) and 0.0720 for all 8233 data REM 457 parameters refined using 0 restraints END WGHT 0.0347 1.6085 REM Highest difference peak 0.416, deepest hole -0.372, 1-sigma level 0.060 Q1 1 0.6160 1.4295 0.2617 11.00000 0.05 0.42 Q2 1 0.7367 0.9806 0.7269 11.00000 0.05 0.41 Q3 1 0.4420 1.1758 -0.1569 11.00000 0.05 0.40 Q4 1 0.7933 1.1925 0.5501 11.00000 0.05 0.39 Q5 1 0.7083 1.3411 0.2124 11.00000 0.05 0.37 Q6 1 0.8128 1.3175 0.5309 11.00000 0.05 0.35 Q7 1 -0.0064 0.3307 -0.0273 11.00000 0.05 0.34 Q8 1 0.3149 1.1204 -0.2526 11.00000 0.05 0.34 Q9 1 0.2063 0.3248 -0.0051 11.00000 0.05 0.33 Q10 1 0.5829 1.3316 0.1528 11.00000 0.05 0.32 Q11 1 0.9014 1.2425 0.5028 11.00000 0.05 0.32 Q12 1 0.7698 0.9751 0.8464 11.00000 0.05 0.31 Q13 1 0.7432 0.8602 0.7523 11.00000 0.05 0.29 Q14 1 0.4426 1.1953 -0.2621 11.00000 0.05 0.29 Q15 1 0.8094 1.0415 0.7014 11.00000 0.05 0.29 Q16 1 0.0531 0.3010 -0.0773 11.00000 0.05 0.28 Q17 1 0.1145 0.3435 0.0869 11.00000 0.05 0.28 Q18 1 0.7137 1.0978 0.3647 11.00000 0.05 0.28 Q19 1 0.5446 1.4638 0.2705 11.00000 0.05 0.27 Q20 1 0.5685 1.2434 0.2711 11.00000 0.05 0.27 REM The information below was added by Olex2. REM REM R1 = 0.0424 for 6080 Fo > 4sig(Fo) and 0.0720 for all 41342 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.42, deepest hole -0.37 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0720 REM R1_gt = 0.0424 REM wR_ref = 0.0955 REM GOOF = 1.028 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 41342 REM Reflections_gt = 6080 REM Parameters = n/a REM Hole = -0.37 REM Peak = 0.42 REM Flack = n/a ; _cod_data_source_file c7dt00321h1.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 7042367--7042376.cif.' _cod_database_code 7042375 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2.a Ternary CH refined with riding coordinates: C10(H10), C15(H15), C7(H7), C21(H21), C32(H32), C34(H34), C3AA(H3AA), C6AA(H6AA) 2.b Aromatic/amide H refined with riding coordinates: C31(H31), C28(H28), C6(H6), C4(H4), C5(H5), C3(H3), C2AA(H2AA), C0AA(H0AA) 2.c Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C9(H9A,H9B, H9C), C22(H22A,H22B,H22C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C20(H20A,H20B, H20C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A, H35B,H35C), C8AA(H8AA,H8AB,H8AC), C7AA(H7AA,H7AB,H7AC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,H5AB,H5AC) 2.d Idealised tetrahedral OH refined as rotating group: O1(H1), O2(H2), O4(H4A), O0AA(H0AB) ; _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' 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 C10 C 0.75911(19) 0.80598(19) 0.73131(16) 0.0169(5) Uani 1 1 d . H10 H 0.7345 0.7583 0.7664 0.020 Uiso 1 1 calc R C15 C 0.97628(19) 1.25813(19) 0.51157(15) 0.0136(5) Uani 1 1 d . H15 H 1.0241 1.2979 0.5770 0.016 Uiso 1 1 calc R C11 C 0.8902(2) 0.8222(2) 0.75034(19) 0.0249(6) Uani 1 1 d . H11A H 0.9037 0.7518 0.7281 0.037 Uiso 1 1 calc GR H11B H 0.9312 0.8544 0.8163 0.037 Uiso 1 1 calc GR H11C H 0.9177 0.8707 0.7185 0.037 Uiso 1 1 calc GR C16 C 1.0130(2) 1.3289(2) 0.45307(16) 0.0186(5) Uani 1 1 d . H16A H 1.0935 1.3365 0.4597 0.028 Uiso 1 1 calc GR H16B H 1.0024 1.4008 0.4744 0.028 Uiso 1 1 calc GR H16C H 0.9661 1.2934 0.3885 0.028 Uiso 1 1 calc GR C7 C 0.8191(2) 1.0170(2) 0.89931(16) 0.0201(5) Uani 1 1 d . H7 H 0.8995 1.0424 0.9008 0.024 Uiso 1 1 calc R C21 C 0.79168(19) 1.37958(18) 0.53852(16) 0.0139(5) Uani 1 1 d . H21 H 0.8047 1.4169 0.4933 0.017 Uiso 1 1 calc R C12 C 0.6914(2) 0.7447(2) 0.62741(17) 0.0234(6) Uani 1 1 d . H12A H 0.7188 0.7861 0.5906 0.035 Uiso 1 1 calc GR H12B H 0.6100 0.7372 0.6158 0.035 Uiso 1 1 calc GR H12C H 0.7031 0.6726 0.6108 0.035 Uiso 1 1 calc GR C9 C 0.8182(2) 0.9436(3) 0.96233(18) 0.0334(7) Uani 1 1 d . H9A H 0.8638 0.9874 1.0257 0.050 Uiso 1 1 calc GR H9B H 0.8507 0.8847 0.9421 0.050 Uiso 1 1 calc GR H9C H 0.7396 0.9128 0.9586 0.050 Uiso 1 1 calc GR C22 C 0.6651(2) 1.3658(2) 0.53424(18) 0.0224(6) Uani 1 1 d . H22A H 0.6493 1.3278 0.5769 0.034 Uiso 1 1 calc GR H22B H 0.6141 1.3235 0.4719 0.034 Uiso 1 1 calc GR H22C H 0.6523 1.4375 0.5513 0.034 Uiso 1 1 calc GR C14 C 1.0033(2) 1.1470(2) 0.48513(18) 0.0230(6) Uani 1 1 d . H14A H 0.9579 1.1057 0.4212 0.034 Uiso 1 1 calc GR H14B H 0.9844 1.1057 0.5248 0.034 Uiso 1 1 calc GR H14C H 1.0846 1.1600 0.4929 0.034 Uiso 1 1 calc GR C8 C 0.7825(2) 1.1204(2) 0.93764(18) 0.0337(7) Uani 1 1 d . H8A H 0.7053 1.0980 0.9401 0.051 Uiso 1 1 calc GR H8B H 0.7837 1.1654 0.8974 0.051 Uiso 1 1 calc GR H8C H 0.8357 1.1622 0.9993 0.051 Uiso 1 1 calc GR O1 O 0.73207(13) 1.17277(13) 0.39542(10) 0.0169(4) Uani 1 1 d . H1 H 0.7021 1.2150 0.3727 0.025 Uiso 1 1 calc GR O2 O 0.58681(13) 0.90788(14) 0.76307(12) 0.0204(4) Uani 1 1 d . H2 H 0.5655 0.9643 0.7706 0.031 Uiso 1 1 calc GR C20 C 0.8743(2) 1.4542(2) 0.63557(17) 0.0226(6) Uani 1 1 d . H20A H 0.8568 1.5239 0.6502 0.034 Uiso 1 1 calc GR H20B H 0.9533 1.4667 0.6361 0.034 Uiso 1 1 calc GR H20C H 0.8647 1.4189 0.6812 0.034 Uiso 1 1 calc GR C31 C 0.53784(19) 1.35735(18) 0.03981(15) 0.0138(5) Uani 1 1 d . H31 H 0.5613 1.4340 0.0670 0.017 Uiso 1 1 calc R C30 C 0.54869(18) 1.29023(18) 0.09756(15) 0.0112(5) Uani 1 1 d . C32 C 0.59635(19) 1.48228(18) 0.27437(15) 0.0136(5) Uani 1 1 d . H32 H 0.6055 1.5288 0.2346 0.016 Uiso 1 1 calc R C34 C 0.79053(19) 1.3779(2) 0.23919(16) 0.0178(5) Uani 1 1 d . H34 H 0.8349 1.4081 0.3062 0.021 Uiso 1 1 calc R C29 C 0.4694(2) 1.4577(2) 0.27170(18) 0.0227(6) Uani 1 1 d . H29A H 0.4578 1.4122 0.3102 0.034 Uiso 1 1 calc GR H29B H 0.4186 1.4194 0.2086 0.034 Uiso 1 1 calc GR H29C H 0.4523 1.5261 0.2946 0.034 Uiso 1 1 calc GR C33 C 0.6791(2) 1.54852(19) 0.37387(16) 0.0210(6) Uani 1 1 d . H33A H 0.6591 1.6155 0.3956 0.031 Uiso 1 1 calc GR H33B H 0.7578 1.5666 0.3737 0.031 Uiso 1 1 calc GR H33C H 0.6722 1.5048 0.4145 0.031 Uiso 1 1 calc GR C28 C 0.50916(19) 1.17569(19) 0.05294(16) 0.0155(5) Uani 1 1 d . H28 H 0.5131 1.1283 0.0888 0.019 Uiso 1 1 calc R C36 C 0.8182(2) 1.2703(2) 0.20019(18) 0.0296(6) Uani 1 1 d . H36A H 0.7744 1.2381 0.1347 0.044 Uiso 1 1 calc GR H36B H 0.7978 1.2194 0.2324 0.044 Uiso 1 1 calc GR H36C H 0.8999 1.2857 0.2089 0.044 Uiso 1 1 calc GR C35 C 0.8298(2) 1.4636(2) 0.19327(19) 0.0302(7) Uani 1 1 d . H35A H 0.9108 1.4738 0.2006 0.045 Uiso 1 1 calc GR H35B H 0.8185 1.5328 0.2226 0.045 Uiso 1 1 calc GR H35C H 0.7847 1.4376 0.1280 0.045 Uiso 1 1 calc GR O4 O 0.60239(14) 1.26307(13) 0.28068(11) 0.0185(4) Uani 1 1 d . H4A H 0.5332 1.2283 0.2576 0.028 Uiso 1 1 calc GR C37 C 0.1447(2) 0.4289(3) 0.0266(2) 0.0331(7) Uani 1 1 d . Si1 Si 0.82032(5) 1.24149(5) 0.50366(4) 0.01074(14) Uani 1 1 d . Si4 Si 0.63214(5) 1.35227(5) 0.22534(4) 0.01142(14) Uani 1 1 d . Si2 Si 0.72688(5) 0.94019(5) 0.77442(4) 0.01259(14) Uani 1 1 d . C1 C 0.78838(18) 1.15917(18) 0.58122(15) 0.0117(5) Uani 1 1 d . C6 C 0.87008(19) 1.17898(19) 0.66894(16) 0.0140(5) Uani 1 1 d . H6 H 0.9385 1.2365 0.6895 0.017 Uiso 1 1 calc R C4 C 0.68587(19) 1.07363(18) 0.55502(16) 0.0142(5) Uani 1 1 d . H4 H 0.6286 1.0587 0.4978 0.017 Uiso 1 1 calc R C2 C 0.75081(18) 1.02946(18) 0.69934(15) 0.0114(5) Uani 1 1 d . C5 C 0.85232(19) 1.11566(18) 0.72614(15) 0.0131(5) Uani 1 1 d . H5 H 0.9093 1.1311 0.7836 0.016 Uiso 1 1 calc R C3 C 0.66733(19) 1.01030(19) 0.61243(16) 0.0144(5) Uani 1 1 d . H3 H 0.5981 0.9541 0.5927 0.017 Uiso 1 1 calc R C1AA C 0.45658(18) 1.19794(18) -0.10137(15) 0.0109(5) Uani 1 1 d . C2AA C 0.46417(19) 1.13110(19) -0.04385(15) 0.0146(5) Uani 1 1 d . H2AA H 0.4384 1.0545 -0.0711 0.017 Uiso 1 1 calc R C0AA C 0.49326(19) 1.31271(18) -0.05639(15) 0.0135(5) Uani 1 1 d . H0AA H 0.4874 1.3601 -0.0923 0.016 Uiso 1 1 calc R Si0A Si 0.39965(5) 1.14131(5) -0.23167(4) 0.01091(14) Uani 1 1 d . O0AA O 0.42350(14) 1.01900(13) -0.26331(11) 0.0182(4) Uani 1 1 d . H0AB H 0.3669 0.9760 -0.3071 0.027 Uiso 1 1 calc GR C3AA C 0.23867(19) 1.12042(19) -0.27556(16) 0.0144(5) Uani 1 1 d . H3AA H 0.2097 1.0790 -0.3425 0.017 Uiso 1 1 calc R C6AA C 0.47847(19) 1.24027(18) -0.27897(15) 0.0127(5) Uani 1 1 d . H6AA H 0.4581 1.3097 -0.2612 0.015 Uiso 1 1 calc R C8AA C 0.4373(2) 1.1968(2) -0.38592(16) 0.0183(5) Uani 1 1 d . H8AA H 0.4647 1.1340 -0.4057 0.028 Uiso 1 1 calc GR H8AB H 0.4677 1.2541 -0.4091 0.028 Uiso 1 1 calc GR H8AC H 0.3538 1.1751 -0.4100 0.028 Uiso 1 1 calc GR C7AA C 0.61148(19) 1.2677(2) -0.23836(17) 0.0185(5) Uani 1 1 d . H7AA H 0.6360 1.2968 -0.1715 0.028 Uiso 1 1 calc GR H7AB H 0.6470 1.3218 -0.2622 0.028 Uiso 1 1 calc GR H7AC H 0.6347 1.2016 -0.2560 0.028 Uiso 1 1 calc GR C4AA C 0.2099(2) 1.2314(2) -0.26376(18) 0.0220(6) Uani 1 1 d . H4AA H 0.2429 1.2761 -0.1992 0.033 Uiso 1 1 calc GR H4AB H 0.1270 1.2182 -0.2841 0.033 Uiso 1 1 calc GR H4AC H 0.2419 1.2695 -0.3007 0.033 Uiso 1 1 calc GR C5AA C 0.1752(2) 1.0524(2) -0.22703(18) 0.0249(6) Uani 1 1 d . H5AA H 0.1916 0.9821 -0.2364 0.037 Uiso 1 1 calc GR H5AB H 0.0928 1.0407 -0.2530 0.037 Uiso 1 1 calc GR H5AC H 0.2014 1.0918 -0.1613 0.037 Uiso 1 1 calc GR H37 H 0.159(2) 0.509(3) 0.040(2) 0.043(9) Uiso 1 1 d . Cl1 Cl 0.02041(7) 0.36227(7) -0.07256(6) 0.0464(2) Uani 1 1 d . Cl2 Cl 0.26614(7) 0.39009(7) 0.00911(5) 0.0437(2) Uani 1 1 d . Cl3 Cl 0.12192(9) 0.40059(10) 0.12502(6) 0.0709(3) Uani 1 1 d . 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 C10 0.0158(12) 0.0189(13) 0.0207(13) 0.0127(11) 0.0074(10) 0.0052(10) C15 0.0114(11) 0.0165(13) 0.0108(12) 0.0046(10) 0.0019(9) 0.0014(9) C11 0.0191(14) 0.0247(15) 0.0357(16) 0.0114(13) 0.0117(12) 0.0107(11) C16 0.0154(12) 0.0231(14) 0.0185(13) 0.0086(11) 0.0074(10) 0.0029(10) C7 0.0154(12) 0.0302(15) 0.0142(13) 0.0081(11) 0.0048(10) 0.0043(11) C21 0.0166(12) 0.0123(12) 0.0142(12) 0.0071(10) 0.0061(10) 0.0021(10) C12 0.0264(14) 0.0175(14) 0.0252(15) 0.0057(12) 0.0073(12) 0.0074(11) C9 0.0285(15) 0.053(2) 0.0206(15) 0.0221(14) 0.0060(12) 0.0057(14) C22 0.0233(14) 0.0262(15) 0.0251(14) 0.0125(12) 0.0125(11) 0.0112(11) C14 0.0199(13) 0.0232(14) 0.0291(15) 0.0082(12) 0.0109(11) 0.0096(11) C8 0.0349(17) 0.0414(18) 0.0191(14) -0.0009(13) 0.0100(13) 0.0105(14) O1 0.0168(9) 0.0175(9) 0.0136(9) 0.0053(7) 0.0006(7) 0.0041(7) O2 0.0134(9) 0.0276(10) 0.0252(10) 0.0145(9) 0.0079(7) 0.0068(7) C20 0.0302(15) 0.0147(13) 0.0210(14) 0.0037(11) 0.0086(11) 0.0049(11) C31 0.0165(12) 0.0082(12) 0.0152(12) 0.0023(10) 0.0037(10) 0.0038(9) C30 0.0109(11) 0.0110(12) 0.0117(12) 0.0021(9) 0.0038(9) 0.0048(9) C32 0.0171(12) 0.0118(12) 0.0126(12) 0.0058(10) 0.0054(10) 0.0031(10) C34 0.0147(12) 0.0263(14) 0.0112(12) 0.0062(11) 0.0028(10) 0.0054(10) C29 0.0232(14) 0.0186(14) 0.0313(15) 0.0089(12) 0.0144(12) 0.0081(11) C33 0.0327(15) 0.0131(13) 0.0141(13) 0.0026(10) 0.0045(11) 0.0068(11) C28 0.0194(13) 0.0133(13) 0.0148(12) 0.0063(10) 0.0050(10) 0.0054(10) C36 0.0243(15) 0.0424(18) 0.0215(14) 0.0029(13) 0.0064(12) 0.0191(13) C35 0.0152(13) 0.0473(18) 0.0289(16) 0.0195(14) 0.0064(12) 0.0028(12) O4 0.0229(9) 0.0143(9) 0.0158(9) 0.0057(7) 0.0037(7) 0.0022(7) C37 0.0341(17) 0.0365(19) 0.0286(16) 0.0077(14) 0.0109(13) 0.0122(14) Si1 0.0106(3) 0.0101(3) 0.0104(3) 0.0044(3) 0.0022(2) 0.0010(2) Si4 0.0131(3) 0.0106(3) 0.0102(3) 0.0039(3) 0.0027(3) 0.0035(3) Si2 0.0101(3) 0.0168(3) 0.0131(3) 0.0082(3) 0.0043(3) 0.0037(3) C1 0.0115(11) 0.0123(12) 0.0138(12) 0.0058(10) 0.0052(9) 0.0051(9) C6 0.0099(11) 0.0125(12) 0.0174(12) 0.0044(10) 0.0032(10) 0.0009(9) C4 0.0131(12) 0.0138(12) 0.0142(12) 0.0052(10) 0.0012(9) 0.0039(10) C2 0.0119(11) 0.0128(12) 0.0118(12) 0.0041(10) 0.0061(9) 0.0050(9) C5 0.0110(11) 0.0164(13) 0.0117(12) 0.0054(10) 0.0018(9) 0.0052(10) C3 0.0121(12) 0.0115(12) 0.0174(12) 0.0046(10) 0.0040(10) -0.0003(9) C1AA 0.0087(11) 0.0112(12) 0.0128(12) 0.0021(10) 0.0034(9) 0.0049(9) C2AA 0.0185(12) 0.0082(12) 0.0149(12) 0.0019(10) 0.0040(10) 0.0036(10) C0AA 0.0167(12) 0.0124(12) 0.0124(12) 0.0060(10) 0.0029(10) 0.0059(10) Si0A 0.0114(3) 0.0094(3) 0.0105(3) 0.0021(3) 0.0027(2) 0.0027(2) O0AA 0.0209(9) 0.0111(9) 0.0193(9) 0.0014(7) 0.0059(7) 0.0031(7) C3AA 0.0127(12) 0.0151(12) 0.0130(12) 0.0043(10) 0.0020(9) 0.0019(10) C6AA 0.0133(12) 0.0088(12) 0.0149(12) 0.0018(10) 0.0044(9) 0.0034(9) C8AA 0.0183(13) 0.0189(13) 0.0169(13) 0.0049(11) 0.0074(10) 0.0021(10) C7AA 0.0158(12) 0.0188(13) 0.0198(13) 0.0047(11) 0.0067(10) 0.0035(10) C4AA 0.0137(13) 0.0241(14) 0.0304(15) 0.0120(12) 0.0062(11) 0.0077(11) C5AA 0.0154(13) 0.0285(15) 0.0320(15) 0.0142(13) 0.0077(11) 0.0031(11) Cl1 0.0352(4) 0.0482(5) 0.0405(5) 0.0044(4) 0.0024(4) 0.0052(4) Cl2 0.0384(4) 0.0647(6) 0.0383(4) 0.0193(4) 0.0200(4) 0.0235(4) Cl3 0.0721(6) 0.1330(10) 0.0455(5) 0.0465(6) 0.0413(5) 0.0582(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' Cl Cl 0.1484 0.1585 '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 C11 C10 H10 107.3 C11 C10 Si2 111.70(16) C12 C10 H10 107.3 C12 C10 C11 110.1(2) C12 C10 Si2 112.78(16) Si2 C10 H10 107.3 C16 C15 H15 107.2 C16 C15 Si1 111.93(15) C14 C15 H15 107.2 C14 C15 C16 110.40(19) C14 C15 Si1 112.68(16) Si1 C15 H15 107.2 C10 C11 H11A 109.5 C10 C11 H11B 109.5 C10 C11 H11C 109.5 H11A C11 H11B 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C15 C16 H16A 109.5 C15 C16 H16B 109.5 C15 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C9 C7 H7 107.4 C9 C7 C8 110.6(2) C9 C7 Si2 112.70(18) C8 C7 H7 107.4 C8 C7 Si2 111.01(17) Si2 C7 H7 107.4 C22 C21 H21 107.6 C22 C21 C20 110.2(2) C22 C21 Si1 111.12(16) C20 C21 H21 107.6 C20 C21 Si1 112.43(16) Si1 C21 H21 107.6 C10 C12 H12A 109.5 C10 C12 H12B 109.5 C10 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C7 C9 H9A 109.5 C7 C9 H9B 109.5 C7 C9 H9C 109.5 H9A C9 H9B 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C21 C22 H22A 109.5 C21 C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C15 C14 H14A 109.5 C15 C14 H14B 109.5 C15 C14 H14C 109.5 H14A C14 H14B 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C7 C8 H8A 109.5 C7 C8 H8B 109.5 C7 C8 H8C 109.5 H8A C8 H8B 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 Si1 O1 H1 109.5 Si2 O2 H2 109.5 C21 C20 H20A 109.5 C21 C20 H20B 109.5 C21 C20 H20C 109.5 H20A C20 H20B 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C30 C31 H31 119.1 C0AA C31 H31 119.1 C0AA C31 C30 121.8(2) C31 C30 Si4 120.61(16) C28 C30 C31 116.6(2) C28 C30 Si4 122.17(16) C29 C32 H32 107.6 C29 C32 C33 110.5(2) C29 C32 Si4 111.21(16) C33 C32 H32 107.6 C33 C32 Si4 112.23(16) Si4 C32 H32 107.6 C36 C34 H34 107.8 C36 C34 C35 110.5(2) C36 C34 Si4 111.26(17) C35 C34 H34 107.8 C35 C34 Si4 111.55(16) Si4 C34 H34 107.8 C32 C29 H29A 109.5 C32 C29 H29B 109.5 C32 C29 H29C 109.5 H29A C29 H29B 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C32 C33 H33A 109.5 C32 C33 H33B 109.5 C32 C33 H33C 109.5 H33A C33 H33B 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C30 C28 H28 119.3 C2AA C28 C30 121.5(2) C2AA C28 H28 119.3 C34 C36 H36A 109.5 C34 C36 H36B 109.5 C34 C36 H36C 109.5 H36A C36 H36B 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C34 C35 H35A 109.5 C34 C35 H35B 109.5 C34 C35 H35C 109.5 H35A C35 H35B 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 Si4 O4 H4A 109.5 Cl1 C37 H37 108.6(17) Cl1 C37 Cl2 111.05(16) Cl2 C37 H37 109.9(17) Cl3 C37 H37 106.1(17) Cl3 C37 Cl1 110.89(17) Cl3 C37 Cl2 110.26(16) C15 Si1 C21 111.23(10) O1 Si1 C15 110.80(10) O1 Si1 C21 107.58(9) O1 Si1 C1 108.40(9) C1 Si1 C15 107.73(10) C1 Si1 C21 111.08(10) C30 Si4 C34 107.20(10) C32 Si4 C30 110.09(10) C32 Si4 C34 112.13(11) O4 Si4 C30 110.39(9) O4 Si4 C32 110.21(10) O4 Si4 C34 106.73(9) C10 Si2 C7 111.34(11) C10 Si2 C2 110.41(10) C7 Si2 C2 109.78(10) O2 Si2 C10 106.19(10) O2 Si2 C7 110.86(10) O2 Si2 C2 108.16(9) C6 C1 Si1 120.47(16) C4 C1 Si1 123.10(16) C4 C1 C6 116.40(19) C1 C6 H6 118.9 C5 C6 C1 122.1(2) C5 C6 H6 118.9 C1 C4 H4 119.2 C3 C4 C1 121.7(2) C3 C4 H4 119.2 C5 C2 Si2 121.99(16) C5 C2 C3 117.01(19) C3 C2 Si2 120.99(16) C6 C5 C2 121.4(2) C6 C5 H5 119.3 C2 C5 H5 119.3 C4 C3 C2 121.4(2) C4 C3 H3 119.3 C2 C3 H3 119.3 C2AA C1AA C0AA 116.5(2) C2AA C1AA Si0A 123.22(17) C0AA C1AA Si0A 120.28(16) C28 C2AA C1AA 121.9(2) C28 C2AA H2AA 119.0 C1AA C2AA H2AA 119.0 C31 C0AA C1AA 121.7(2) C31 C0AA H0AA 119.1 C1AA C0AA H0AA 119.1 C1AA Si0A C3AA 110.08(10) C1AA Si0A C6AA 108.44(10) O0AA Si0A C1AA 108.29(9) O0AA Si0A C3AA 107.98(9) O0AA Si0A C6AA 110.58(9) C3AA Si0A C6AA 111.42(10) Si0A O0AA H0AB 109.5 Si0A C3AA H3AA 107.9 C4AA C3AA Si0A 111.37(15) C4AA C3AA H3AA 107.9 C4AA C3AA C5AA 109.95(19) C5AA C3AA Si0A 111.74(15) C5AA C3AA H3AA 107.9 Si0A C6AA H6AA 107.3 C8AA C6AA Si0A 110.86(15) C8AA C6AA H6AA 107.3 C8AA C6AA C7AA 110.53(18) C7AA C6AA Si0A 113.29(15) C7AA C6AA H6AA 107.3 C6AA C8AA H8AA 109.5 C6AA C8AA H8AB 109.5 C6AA C8AA H8AC 109.5 H8AA C8AA H8AB 109.5 H8AA C8AA H8AC 109.5 H8AB C8AA H8AC 109.5 C6AA C7AA H7AA 109.5 C6AA C7AA H7AB 109.5 C6AA C7AA H7AC 109.5 H7AA C7AA H7AB 109.5 H7AA C7AA H7AC 109.5 H7AB C7AA H7AC 109.5 C3AA C4AA H4AA 109.5 C3AA C4AA H4AB 109.5 C3AA C4AA H4AC 109.5 H4AA C4AA H4AB 109.5 H4AA C4AA H4AC 109.5 H4AB C4AA H4AC 109.5 C3AA C5AA H5AA 109.5 C3AA C5AA H5AB 109.5 C3AA C5AA H5AC 109.5 H5AA C5AA H5AB 109.5 H5AA C5AA H5AC 109.5 H5AB C5AA H5AC 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C10 H10 0.9800 C10 C11 1.538(3) C10 C12 1.533(3) C10 Si2 1.871(2) C15 H15 0.9800 C15 C16 1.537(3) C15 C14 1.530(3) C15 Si1 1.875(2) C11 H11A 0.9600 C11 H11B 0.9600 C11 H11C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C7 H7 0.9800 C7 C9 1.531(3) C7 C8 1.538(4) C7 Si2 1.875(2) C21 H21 0.9800 C21 C22 1.530(3) C21 C20 1.531(3) C21 Si1 1.876(2) C12 H12A 0.9600 C12 H12B 0.9600 C12 H12C 0.9600 C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C22 H22A 0.9600 C22 H22B 0.9600 C22 H22C 0.9600 C14 H14A 0.9600 C14 H14B 0.9600 C14 H14C 0.9600 C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 O1 H1 0.8200 O1 Si1 1.6557(16) O2 H2 0.8200 O2 Si2 1.6575(16) C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C31 H31 0.9300 C31 C30 1.402(3) C31 C0AA 1.381(3) C30 C28 1.398(3) C30 Si4 1.868(2) C32 H32 0.9800 C32 C29 1.534(3) C32 C33 1.534(3) C32 Si4 1.867(2) C34 H34 0.9800 C34 C36 1.527(3) C34 C35 1.535(3) C34 Si4 1.874(2) C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C33 H33A 0.9600 C33 H33B 0.9600 C33 H33C 0.9600 C28 H28 0.9300 C28 C2AA 1.389(3) C36 H36A 0.9600 C36 H36B 0.9600 C36 H36C 0.9600 C35 H35A 0.9600 C35 H35B 0.9600 C35 H35C 0.9600 O4 H4A 0.8200 O4 Si4 1.6502(16) C37 H37 0.98(3) C37 Cl1 1.751(3) C37 Cl2 1.752(3) C37 Cl3 1.750(3) Si1 C1 1.872(2) Si2 C2 1.880(2) C1 C6 1.400(3) C1 C4 1.398(3) C6 H6 0.9300 C6 C5 1.387(3) C4 H4 0.9300 C4 C3 1.392(3) C2 C5 1.393(3) C2 C3 1.402(3) C5 H5 0.9300 C3 H3 0.9300 C1AA C2AA 1.395(3) C1AA C0AA 1.401(3) C1AA Si0A 1.867(2) C2AA H2AA 0.9300 C0AA H0AA 0.9300 Si0A O0AA 1.6541(16) Si0A C3AA 1.873(2) Si0A C6AA 1.874(2) O0AA H0AB 0.8200 C3AA H3AA 0.9800 C3AA C4AA 1.533(3) C3AA C5AA 1.534(3) C6AA H6AA 0.9800 C6AA C8AA 1.532(3) C6AA C7AA 1.535(3) C8AA H8AA 0.9600 C8AA H8AB 0.9600 C8AA H8AC 0.9600 C7AA H7AA 0.9600 C7AA H7AB 0.9600 C7AA H7AC 0.9600 C4AA H4AA 0.9600 C4AA H4AB 0.9600 C4AA H4AC 0.9600 C5AA H5AA 0.9600 C5AA H5AB 0.9600 C5AA H5AC 0.9600 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 C10 Si2 C2 C5 -99.6(2) C10 Si2 C2 C3 79.1(2) C15 Si1 C1 C6 40.9(2) C15 Si1 C1 C4 -136.99(19) C11 C10 Si2 C7 -51.40(19) C11 C10 Si2 O2 -172.16(16) C11 C10 Si2 C2 70.82(18) C16 C15 Si1 C21 -55.80(19) C16 C15 Si1 O1 63.82(18) C16 C15 Si1 C1 -177.76(16) C7 Si2 C2 C5 23.5(2) C7 Si2 C2 C3 -157.78(18) C21 Si1 C1 C6 -81.2(2) C21 Si1 C1 C4 101.0(2) C12 C10 Si2 C7 -175.98(16) C12 C10 Si2 O2 63.25(18) C12 C10 Si2 C2 -53.77(19) C9 C7 Si2 C10 -48.9(2) C9 C7 Si2 O2 69.1(2) C9 C7 Si2 C2 -171.44(17) C22 C21 Si1 C15 -178.65(15) C22 C21 Si1 O1 59.84(17) C22 C21 Si1 C1 -58.65(18) C14 C15 Si1 C21 179.06(16) C14 C15 Si1 O1 -61.33(18) C14 C15 Si1 C1 57.10(19) C8 C7 Si2 C10 -173.50(17) C8 C7 Si2 O2 -55.5(2) C8 C7 Si2 C2 63.92(19) O1 Si1 C1 C6 160.82(17) O1 Si1 C1 C4 -17.0(2) O2 Si2 C2 C5 144.60(18) O2 Si2 C2 C3 -36.7(2) C20 C21 Si1 C15 -54.63(18) C20 C21 Si1 O1 -176.14(15) C20 C21 Si1 C1 65.37(18) C31 C30 C28 C2AA 1.6(3) C31 C30 Si4 C32 42.9(2) C31 C30 Si4 C34 -79.3(2) C31 C30 Si4 O4 164.84(17) C30 C31 C0AA C1AA 0.0(3) C30 C28 C2AA C1AA 0.3(3) C29 C32 Si4 C30 66.75(18) C29 C32 Si4 C34 -173.99(15) C29 C32 Si4 O4 -55.25(18) C33 C32 Si4 C30 -168.87(15) C33 C32 Si4 C34 -49.61(19) C33 C32 Si4 O4 69.13(18) C28 C30 Si4 C32 -146.46(18) C28 C30 Si4 C34 91.3(2) C28 C30 Si4 O4 -24.6(2) C36 C34 Si4 C30 -60.05(18) C36 C34 Si4 C32 179.01(16) C36 C34 Si4 O4 58.24(18) C35 C34 Si4 C30 63.8(2) C35 C34 Si4 C32 -57.1(2) C35 C34 Si4 O4 -177.91(17) Si1 C1 C6 C5 -176.35(17) Si1 C1 C4 C3 176.70(17) Si4 C30 C28 C2AA -169.39(17) Si2 C2 C5 C6 178.29(17) Si2 C2 C3 C4 -177.90(17) C1 C6 C5 C2 -0.8(3) C1 C4 C3 C2 0.0(4) C6 C1 C4 C3 -1.2(3) C4 C1 C6 C5 1.7(3) C5 C2 C3 C4 0.9(3) C3 C2 C5 C6 -0.5(3) C1AA Si0A C3AA C4AA 71.51(18) C1AA Si0A C3AA C5AA -51.89(19) C1AA Si0A C6AA C8AA 178.70(15) C1AA Si0A C6AA C7AA 53.78(18) C2AA C1AA C0AA C31 1.9(3) C2AA C1AA Si0A O0AA -27.5(2) C2AA C1AA Si0A C3AA 90.3(2) C2AA C1AA Si0A C6AA -147.58(18) C0AA C31 C30 C28 -1.7(3) C0AA C31 C30 Si4 169.42(17) C0AA C1AA C2AA C28 -2.0(3) C0AA C1AA Si0A O0AA 153.13(17) C0AA C1AA Si0A C3AA -89.03(19) C0AA C1AA Si0A C6AA 33.1(2) Si0A C1AA C2AA C28 178.66(17) Si0A C1AA C0AA C31 -178.76(17) O0AA Si0A C3AA C4AA -170.46(15) O0AA Si0A C3AA C5AA 66.14(19) O0AA Si0A C6AA C8AA 60.11(17) O0AA Si0A C6AA C7AA -64.82(18) C3AA Si0A C6AA C8AA -60.00(18) C3AA Si0A C6AA C7AA 175.08(16) C6AA Si0A C3AA C4AA -48.83(19) C6AA Si0A C3AA C5AA -172.23(16)