#------------------------------------------------------------------------------ #$Date: 2020-04-28 01:09:58 +0300 (Tue, 28 Apr 2020) $ #$Revision: 251196 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557924.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_1557924 loop_ _publ_author_name 'Curbet, Idriss' 'Colombel-Rouen, Sophie' 'Manguin, Romane' 'Clermont, Anthony' 'Quelhas, Alexandre' 'M\"uller, Daniel S.' 'Roisnel, Thierry' 'Basle, Olivier' 'Trolez, Yann' 'Mauduit, Marc' _publ_section_title ; Expedient Synthesis of Conjugated Triynes via Alkyne Metathesis ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC01124J _journal_year 2020 _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C42 H30 Si2, C H Cl3 ' _chemical_formula_sum 'C43 H31 Cl3 Si2' _chemical_formula_weight 710.21 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_update_record ; 2019-11-20 deposited with the CCDC. 2020-04-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.801(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.4193(6) _cell_length_b 21.2154(12) _cell_length_c 17.2115(8) _cell_measurement_reflns_used 9989 _cell_measurement_temperature 150 _cell_measurement_theta_max 27.4443 _cell_measurement_theta_min 2.3425 _cell_measurement_wavelength 0.71073 _cell_volume 3749.1(3) _computing_cell_refinement 'APEX3 (Bruker, 2015)' _computing_data_collection 'SAINT (Bruker, 2014)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics 'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)' _computing_publication_material 'CRYSCALC (T. Roisnel, local program, 2019)' _computing_structure_refinement 'SHELXL-2018_3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (G. Sheldrick, 2015)' _diffrn_ambient_temperature 150 _diffrn_detector '(CMOS) PHOTON 100' _diffrn_detector_area_resol_mean 10.4167 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'D8 VENTURE Bruker AXS' _diffrn_measurement_method 'rotation images' _diffrn_orient_matrix_UB_11 0.0335732 _diffrn_orient_matrix_UB_12 -0.0330318 _diffrn_orient_matrix_UB_13 -0.0328280 _diffrn_orient_matrix_UB_21 -0.0900753 _diffrn_orient_matrix_UB_22 -0.0065752 _diffrn_orient_matrix_UB_23 -0.0298436 _diffrn_orient_matrix_UB_31 0.0156696 _diffrn_orient_matrix_UB_32 0.0329760 _diffrn_orient_matrix_UB_33 -0.0388342 _diffrn_radiation_monochromator 'multilayer monochromator' _diffrn_radiation_probe x-ray _diffrn_radiation_source 'Incoatec microfocus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_unetI/netI 0.0459 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 34871 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.581 _diffrn_reflns_theta_min 2.137 _diffrn_source_current 1.0 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.338 _exptl_absorpt_correction_T_max 0.957 _exptl_absorpt_correction_T_min 0.774 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.258 _exptl_crystal_description prism _exptl_crystal_F_000 1472 _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.358 _refine_diff_density_min -0.619 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 433 _refine_ls_number_reflns 8525 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0491 _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^)+(0.0531P)^2^+3.4307P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1189 _refine_ls_wR_factor_ref 0.1333 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6305 _reflns_number_total 8525 _reflns_threshold_expression >2sigma(I) _cod_data_source_file d0sc01124j2.cif _cod_data_source_block SR540_C6 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557924 _shelx_res_file ; TITL SR540 in P2(1)/n (created by CRYSCALC) job.res created by SHELXL-2018/3 at 16:08:42 on 19-Nov-2019 CELL 0.71073 10.4193 21.2154 17.2115 90.000 99.801 90.000 ZERR 4.00 0.0006 0.0012 0.0008 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H SI CL UNIT 172 124 8 12 MERG 2 FMAP 2 PLAN 20 SIZE 0.13 0.28 0.39 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.053100 3.430700 FVAR 0.28113 MOLE 1 SI1 3 0.204939 0.435837 0.809835 11.00000 0.02086 0.01912 = 0.01785 0.00015 0.00064 -0.00363 C1 1 0.162247 0.378358 0.727776 11.00000 0.02639 0.02199 = 0.01838 0.00020 -0.00012 -0.00259 C2 1 0.251279 0.358997 0.680431 11.00000 0.02656 0.03123 = 0.02562 -0.00263 0.00192 -0.00342 AFIX 43 H2 2 0.336370 0.376580 0.688661 11.00000 -1.20000 AFIX 0 C3 1 0.217107 0.314397 0.621496 11.00000 0.03908 0.03794 = 0.02567 -0.00620 0.00672 0.00396 AFIX 43 H3 2 0.278673 0.301696 0.589727 11.00000 -1.20000 AFIX 0 C4 1 0.093940 0.288527 0.609036 11.00000 0.04636 0.03400 = 0.02992 -0.01079 0.00280 -0.00692 AFIX 43 H4 2 0.071088 0.257716 0.569020 11.00000 -1.20000 AFIX 0 C5 1 0.003589 0.307287 0.654595 11.00000 0.03331 0.04744 = 0.04289 -0.01559 0.00287 -0.01622 AFIX 43 H5 2 -0.081468 0.289659 0.645707 11.00000 -1.20000 AFIX 0 C6 1 0.037672 0.352016 0.713421 11.00000 0.02994 0.03828 = 0.03577 -0.01281 0.00968 -0.01001 AFIX 43 H6 2 -0.024870 0.364905 0.744422 11.00000 -1.20000 AFIX 0 C7 1 0.277219 0.397669 0.904657 11.00000 0.02091 0.02353 = 0.02197 0.00071 0.00508 0.00184 C8 1 0.262119 0.333766 0.918809 11.00000 0.03152 0.02640 = 0.02832 0.00007 0.00545 0.00178 AFIX 43 H8 2 0.219213 0.307487 0.877751 11.00000 -1.20000 AFIX 0 C9 1 0.309413 0.307797 0.992815 11.00000 0.04651 0.02896 = 0.03665 0.00893 0.01042 0.01059 AFIX 43 H9 2 0.297900 0.264168 1.001983 11.00000 -1.20000 AFIX 0 C10 1 0.372442 0.345359 1.052168 11.00000 0.04339 0.04716 = 0.02318 0.00931 0.00626 0.02173 AFIX 43 H10 2 0.403842 0.327701 1.102541 11.00000 -1.20000 AFIX 0 C11 1 0.390513 0.408800 1.039056 11.00000 0.03394 0.04465 = 0.02322 -0.00414 -0.00089 0.00866 AFIX 43 H11 2 0.435055 0.434536 1.080173 11.00000 -1.20000 AFIX 0 C12 1 0.343770 0.434671 0.966184 11.00000 0.03080 0.02975 = 0.02278 -0.00094 0.00097 0.00312 AFIX 43 H12 2 0.356861 0.478250 0.957527 11.00000 -1.20000 AFIX 0 C13 1 0.059506 0.483022 0.822073 11.00000 0.02147 0.02079 = 0.01965 -0.00391 -0.00098 -0.00152 C14 1 -0.008635 0.472544 0.884152 11.00000 0.02760 0.03044 = 0.02661 0.00388 0.00425 0.00028 AFIX 43 H14 2 0.020889 0.441018 0.922213 11.00000 -1.20000 AFIX 0 C15 1 -0.118666 0.507444 0.891061 11.00000 0.02905 0.04775 = 0.03330 -0.00363 0.00854 0.00118 AFIX 43 H15 2 -0.163884 0.499905 0.933652 11.00000 -1.20000 AFIX 0 C16 1 -0.162205 0.553176 0.835800 11.00000 0.02432 0.04558 = 0.03736 -0.00831 -0.00345 0.01221 AFIX 43 H16 2 -0.237686 0.577054 0.840386 11.00000 -1.20000 AFIX 0 C17 1 -0.096355 0.564469 0.773597 11.00000 0.03653 0.03707 = 0.02841 0.00174 -0.00770 0.01030 AFIX 43 H17 2 -0.126716 0.595925 0.735609 11.00000 -1.20000 AFIX 0 C18 1 0.013186 0.529904 0.767132 11.00000 0.03232 0.03101 = 0.02022 0.00130 0.00021 0.00044 AFIX 43 H18 2 0.058194 0.538016 0.724593 11.00000 -1.20000 AFIX 0 SI2 3 0.816512 0.767866 0.676998 11.00000 0.02108 0.02108 = 0.02540 0.00350 0.00206 -0.00175 C21 1 0.846933 0.822687 0.762484 11.00000 0.02240 0.02917 = 0.02779 -0.00061 0.00336 -0.00203 C22 1 0.880254 0.799086 0.839326 11.00000 0.04504 0.03682 = 0.03259 0.00214 0.00334 0.00382 AFIX 43 H22 2 0.883659 0.754806 0.847642 11.00000 -1.20000 AFIX 0 C23 1 0.908289 0.839324 0.903312 11.00000 0.05670 0.06195 = 0.02897 -0.00279 0.00295 0.00765 AFIX 43 H23 2 0.931642 0.822570 0.954973 11.00000 -1.20000 AFIX 0 C24 1 0.902319 0.903960 0.892076 11.00000 0.04511 0.05450 = 0.04457 -0.02120 0.00314 0.00189 AFIX 43 H24 2 0.921690 0.931577 0.935955 11.00000 -1.20000 AFIX 0 C25 1 0.868261 0.928081 0.817195 11.00000 0.04700 0.03441 = 0.05627 -0.01197 0.01201 -0.00065 AFIX 43 H25 2 0.863419 0.972421 0.809553 11.00000 -1.20000 AFIX 0 C26 1 0.840979 0.888066 0.752853 11.00000 0.03533 0.03177 = 0.03667 -0.00009 0.00626 0.00014 AFIX 43 H26 2 0.817892 0.905346 0.701452 11.00000 -1.20000 AFIX 0 C27 1 0.743849 0.806915 0.582658 11.00000 0.02661 0.02079 = 0.02786 0.00077 0.00328 0.00156 C28 1 0.609638 0.805454 0.554478 11.00000 0.02667 0.03247 = 0.03446 0.00237 0.00145 -0.00130 AFIX 43 H28 2 0.553889 0.784131 0.584084 11.00000 -1.20000 AFIX 0 C29 1 0.556626 0.834503 0.484267 11.00000 0.02911 0.04097 = 0.03822 -0.00143 -0.00615 0.00430 AFIX 43 H29 2 0.465275 0.833286 0.466208 11.00000 -1.20000 AFIX 0 C30 1 0.637158 0.865277 0.440568 11.00000 0.04681 0.03632 = 0.03003 0.00626 -0.00353 0.01026 AFIX 43 H30 2 0.601058 0.884711 0.392026 11.00000 -1.20000 AFIX 0 C31 1 0.769407 0.867913 0.467020 11.00000 0.04163 0.03843 = 0.03916 0.01308 0.01041 0.00363 AFIX 43 H31 2 0.824219 0.889375 0.436926 11.00000 -1.20000 AFIX 0 C32 1 0.822706 0.839199 0.537694 11.00000 0.02589 0.03217 = 0.03577 0.00893 0.00361 0.00345 AFIX 43 H32 2 0.913959 0.841502 0.555774 11.00000 -1.20000 AFIX 0 C33 1 0.968105 0.724425 0.665418 11.00000 0.02448 0.01829 = 0.02767 0.00302 0.00222 -0.00153 C34 1 0.971136 0.688706 0.597794 11.00000 0.02840 0.03353 = 0.03279 -0.00202 -0.00380 0.00067 AFIX 43 H34 2 0.895716 0.686837 0.558130 11.00000 -1.20000 AFIX 0 C35 1 1.081881 0.655832 0.587161 11.00000 0.04070 0.03507 = 0.04048 -0.00884 0.00206 0.00585 AFIX 43 H35 2 1.081779 0.631566 0.540761 11.00000 -1.20000 AFIX 0 C36 1 1.192002 0.658474 0.644071 11.00000 0.03202 0.03041 = 0.05239 -0.00090 0.00178 0.01125 AFIX 43 H36 2 1.268117 0.636171 0.636777 11.00000 -1.20000 AFIX 0 C37 1 1.192020 0.693346 0.711477 11.00000 0.02869 0.04494 = 0.04679 -0.00269 -0.00760 0.00682 AFIX 43 H37 2 1.268063 0.695117 0.750683 11.00000 -1.20000 AFIX 0 C38 1 1.080533 0.726017 0.722151 11.00000 0.02927 0.03549 = 0.03395 -0.00479 -0.00260 0.00144 AFIX 43 H38 2 1.081161 0.749818 0.768968 11.00000 -1.20000 AFIX 0 C41 1 0.325028 0.492242 0.784097 11.00000 0.02648 0.02637 = 0.02093 -0.00053 0.00098 -0.00276 C42 1 0.395444 0.533425 0.767493 11.00000 0.02353 0.02736 = 0.01766 -0.00029 0.00015 -0.00171 C43 1 0.474025 0.580287 0.748035 11.00000 0.02150 0.02703 = 0.02083 0.00213 -0.00153 -0.00060 C44 1 0.542191 0.622273 0.731116 11.00000 0.02119 0.02696 = 0.02366 0.00203 0.00050 0.00046 C45 1 0.622640 0.669126 0.713734 11.00000 0.02296 0.02450 = 0.02378 0.00206 0.00132 0.00151 C46 1 0.696637 0.709250 0.698800 11.00000 0.02501 0.02504 = 0.02926 0.00183 0.00287 -0.00026 MOLE 2 C101 1 0.197577 0.466212 0.490629 11.00000 0.05891 0.04369 = 0.03454 -0.00903 0.01328 -0.00454 AFIX 13 H101 2 0.137233 0.435448 0.509746 11.00000 -1.20000 AFIX 0 CL1 4 0.284903 0.504854 0.572164 11.00000 0.10157 0.05764 = 0.03120 -0.01308 -0.01264 0.02059 CL2 4 0.103412 0.520249 0.427210 11.00000 0.04779 0.07908 = 0.03386 -0.00446 0.00445 0.00661 CL3 4 0.302679 0.424273 0.439843 11.00000 0.06205 0.05407 = 0.04765 -0.01604 0.01579 0.00218 HKLF 4 REM SR540 in P2(1)/n (created by CRYSCALC) REM wR2 = 0.1333, GooF = S = 1.030, Restrained GooF = 1.030 for all data REM R1 = 0.0491 for 6305 Fo > 4sig(Fo) and 0.0765 for all 8525 data REM 433 parameters refined using 0 restraints END WGHT 0.0529 3.4318 REM Highest difference peak 0.358, deepest hole -0.619, 1-sigma level 0.061 Q1 1 0.8288 0.8038 0.7223 11.00000 0.05 0.36 Q2 1 0.1271 0.3758 0.8262 11.00000 0.05 0.35 Q3 1 0.7585 0.7303 0.6975 11.00000 0.05 0.33 Q4 1 -0.0022 0.4967 0.7803 11.00000 0.05 0.33 Q5 1 0.1343 0.4622 0.8235 11.00000 0.05 0.32 Q6 1 -0.1387 0.5456 0.7970 11.00000 0.05 0.28 Q7 1 0.9085 0.7451 0.6740 11.00000 0.05 0.28 Q8 1 0.2802 0.3256 0.9593 11.00000 0.05 0.28 Q9 1 0.1955 0.4023 0.7653 11.00000 0.05 0.27 Q10 1 0.3343 0.5383 0.5573 11.00000 0.05 0.27 Q11 1 0.8688 0.7304 0.6596 11.00000 0.05 0.26 Q12 1 0.9567 0.8624 0.8841 11.00000 0.05 0.26 Q13 1 0.2762 0.3687 0.9145 11.00000 0.05 0.26 Q14 1 0.2609 0.4773 0.7892 11.00000 0.05 0.25 Q15 1 0.7729 0.7862 0.6199 11.00000 0.05 0.25 Q16 1 0.9586 0.7179 0.6258 11.00000 0.05 0.25 Q17 1 0.8637 0.8037 0.6673 11.00000 0.05 0.24 Q18 1 0.4808 0.6214 0.7346 11.00000 0.05 0.24 Q19 1 0.2444 0.4127 0.8632 11.00000 0.05 0.24 Q20 1 0.4659 0.6134 0.7200 11.00000 0.05 0.23 ; _shelx_res_checksum 42476 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.20494(6) 0.43584(3) 0.80983(3) 0.01959(13) Uani 1 1 d . . . . . C1 C 0.1622(2) 0.37836(10) 0.72778(12) 0.0227(4) Uani 1 1 d . . . . . C2 C 0.2513(2) 0.35900(11) 0.68043(13) 0.0281(5) Uani 1 1 d . . . . . H2 H 0.336370 0.376580 0.688661 0.034 Uiso 1 1 calc R U . . . C3 C 0.2171(3) 0.31440(12) 0.62150(14) 0.0341(6) Uani 1 1 d . . . . . H3 H 0.278673 0.301696 0.589727 0.041 Uiso 1 1 calc R U . . . C4 C 0.0939(3) 0.28853(12) 0.60904(15) 0.0372(6) Uani 1 1 d . . . . . H4 H 0.071088 0.257716 0.569020 0.045 Uiso 1 1 calc R U . . . C5 C 0.0036(3) 0.30729(14) 0.65459(16) 0.0416(6) Uani 1 1 d . . . . . H5 H -0.081468 0.289659 0.645707 0.050 Uiso 1 1 calc R U . . . C6 C 0.0377(2) 0.35202(12) 0.71342(15) 0.0342(6) Uani 1 1 d . . . . . H6 H -0.024870 0.364905 0.744422 0.041 Uiso 1 1 calc R U . . . C7 C 0.2772(2) 0.39767(10) 0.90466(12) 0.0220(4) Uani 1 1 d . . . . . C8 C 0.2621(2) 0.33377(11) 0.91881(14) 0.0287(5) Uani 1 1 d . . . . . H8 H 0.219213 0.307487 0.877751 0.034 Uiso 1 1 calc R U . . . C9 C 0.3094(3) 0.30780(12) 0.99282(15) 0.0370(6) Uani 1 1 d . . . . . H9 H 0.297900 0.264168 1.001983 0.044 Uiso 1 1 calc R U . . . C10 C 0.3724(3) 0.34536(13) 1.05217(14) 0.0378(6) Uani 1 1 d . . . . . H10 H 0.403842 0.327701 1.102541 0.045 Uiso 1 1 calc R U . . . C11 C 0.3905(3) 0.40880(13) 1.03906(14) 0.0346(6) Uani 1 1 d . . . . . H11 H 0.435055 0.434536 1.080173 0.042 Uiso 1 1 calc R U . . . C12 C 0.3438(2) 0.43467(12) 0.96618(13) 0.0282(5) Uani 1 1 d . . . . . H12 H 0.356861 0.478250 0.957527 0.034 Uiso 1 1 calc R U . . . C13 C 0.0595(2) 0.48302(10) 0.82207(12) 0.0212(4) Uani 1 1 d . . . . . C14 C -0.0086(2) 0.47254(11) 0.88415(13) 0.0283(5) Uani 1 1 d . . . . . H14 H 0.020889 0.441018 0.922213 0.034 Uiso 1 1 calc R U . . . C15 C -0.1187(2) 0.50744(13) 0.89106(15) 0.0363(6) Uani 1 1 d . . . . . H15 H -0.163884 0.499905 0.933652 0.044 Uiso 1 1 calc R U . . . C16 C -0.1622(2) 0.55318(13) 0.83580(15) 0.0368(6) Uani 1 1 d . . . . . H16 H -0.237686 0.577054 0.840386 0.044 Uiso 1 1 calc R U . . . C17 C -0.0964(3) 0.56447(12) 0.77360(14) 0.0355(6) Uani 1 1 d . . . . . H17 H -0.126716 0.595925 0.735609 0.043 Uiso 1 1 calc R U . . . C18 C 0.0132(2) 0.52990(11) 0.76713(13) 0.0283(5) Uani 1 1 d . . . . . H18 H 0.058194 0.538016 0.724593 0.034 Uiso 1 1 calc R U . . . Si2 Si 0.81651(6) 0.76787(3) 0.67700(4) 0.02274(14) Uani 1 1 d . . . . . C21 C 0.8469(2) 0.82269(11) 0.76248(13) 0.0266(5) Uani 1 1 d . . . . . C22 C 0.8803(3) 0.79909(13) 0.83933(15) 0.0385(6) Uani 1 1 d . . . . . H22 H 0.883659 0.754806 0.847642 0.046 Uiso 1 1 calc R U . . . C23 C 0.9083(3) 0.83932(16) 0.90331(16) 0.0497(8) Uani 1 1 d . . . . . H23 H 0.931642 0.822570 0.954973 0.060 Uiso 1 1 calc R U . . . C24 C 0.9023(3) 0.90396(15) 0.89208(17) 0.0486(7) Uani 1 1 d . . . . . H24 H 0.921690 0.931577 0.935955 0.058 Uiso 1 1 calc R U . . . C25 C 0.8683(3) 0.92808(14) 0.81719(18) 0.0455(7) Uani 1 1 d . . . . . H25 H 0.863419 0.972421 0.809553 0.055 Uiso 1 1 calc R U . . . C26 C 0.8410(3) 0.88807(12) 0.75285(15) 0.0346(6) Uani 1 1 d . . . . . H26 H 0.817892 0.905346 0.701452 0.041 Uiso 1 1 calc R U . . . C27 C 0.7438(2) 0.80691(10) 0.58266(13) 0.0252(5) Uani 1 1 d . . . . . C28 C 0.6096(2) 0.80545(12) 0.55448(14) 0.0316(5) Uani 1 1 d . . . . . H28 H 0.553889 0.784131 0.584084 0.038 Uiso 1 1 calc R U . . . C29 C 0.5566(3) 0.83450(13) 0.48427(15) 0.0375(6) Uani 1 1 d . . . . . H29 H 0.465275 0.833286 0.466208 0.045 Uiso 1 1 calc R U . . . C30 C 0.6372(3) 0.86528(13) 0.44057(15) 0.0389(6) Uani 1 1 d . . . . . H30 H 0.601058 0.884711 0.392026 0.047 Uiso 1 1 calc R U . . . C31 C 0.7694(3) 0.86791(13) 0.46702(16) 0.0393(6) Uani 1 1 d . . . . . H31 H 0.824219 0.889375 0.436926 0.047 Uiso 1 1 calc R U . . . C32 C 0.8227(2) 0.83920(12) 0.53769(14) 0.0315(5) Uani 1 1 d . . . . . H32 H 0.913959 0.841502 0.555774 0.038 Uiso 1 1 calc R U . . . C33 C 0.9681(2) 0.72443(10) 0.66542(13) 0.0237(5) Uani 1 1 d . . . . . C34 C 0.9711(2) 0.68871(12) 0.59779(14) 0.0326(5) Uani 1 1 d . . . . . H34 H 0.895716 0.686837 0.558130 0.039 Uiso 1 1 calc R U . . . C35 C 1.0819(3) 0.65583(13) 0.58716(16) 0.0393(6) Uani 1 1 d . . . . . H35 H 1.081779 0.631566 0.540761 0.047 Uiso 1 1 calc R U . . . C36 C 1.1920(3) 0.65847(12) 0.64407(16) 0.0389(6) Uani 1 1 d . . . . . H36 H 1.268117 0.636171 0.636777 0.047 Uiso 1 1 calc R U . . . C37 C 1.1920(3) 0.69335(13) 0.71148(17) 0.0418(6) Uani 1 1 d . . . . . H37 H 1.268063 0.695117 0.750683 0.050 Uiso 1 1 calc R U . . . C38 C 1.0805(2) 0.72602(12) 0.72215(15) 0.0338(5) Uani 1 1 d . . . . . H38 H 1.081161 0.749818 0.768968 0.041 Uiso 1 1 calc R U . . . C41 C 0.3250(2) 0.49224(11) 0.78410(12) 0.0250(5) Uani 1 1 d . . . . . C42 C 0.3954(2) 0.53342(11) 0.76749(12) 0.0232(5) Uani 1 1 d . . . . . C43 C 0.4740(2) 0.58029(11) 0.74803(12) 0.0237(5) Uani 1 1 d . . . . . C44 C 0.5422(2) 0.62227(11) 0.73112(12) 0.0243(5) Uani 1 1 d . . . . . C45 C 0.6226(2) 0.66913(10) 0.71373(12) 0.0241(5) Uani 1 1 d . . . . . C46 C 0.6966(2) 0.70925(11) 0.69880(13) 0.0266(5) Uani 1 1 d . . . . . C101 C 0.1976(3) 0.46621(14) 0.49063(16) 0.0451(7) Uani 1 1 d . . . . . H101 H 0.137233 0.435448 0.509746 0.054 Uiso 1 1 calc R U . . . Cl1 Cl 0.28490(10) 0.50485(4) 0.57216(4) 0.0663(3) Uani 1 1 d . . . . . Cl2 Cl 0.10341(8) 0.52025(4) 0.42721(4) 0.0539(2) Uani 1 1 d . . . . . Cl3 Cl 0.30268(8) 0.42427(4) 0.43984(4) 0.0538(2) 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 Si1 0.0209(3) 0.0191(3) 0.0178(3) 0.0001(2) 0.0006(2) -0.0036(2) C1 0.0264(12) 0.0220(10) 0.0184(10) 0.0002(8) -0.0001(8) -0.0026(9) C2 0.0266(12) 0.0312(12) 0.0256(11) -0.0026(9) 0.0019(9) -0.0034(10) C3 0.0391(15) 0.0379(14) 0.0257(12) -0.0062(10) 0.0067(10) 0.0040(11) C4 0.0464(16) 0.0340(14) 0.0299(12) -0.0108(11) 0.0028(11) -0.0069(12) C5 0.0333(15) 0.0474(16) 0.0429(15) -0.0156(13) 0.0029(12) -0.0162(12) C6 0.0299(13) 0.0383(14) 0.0358(13) -0.0128(11) 0.0097(10) -0.0100(11) C7 0.0209(11) 0.0235(11) 0.0220(10) 0.0007(8) 0.0051(8) 0.0018(9) C8 0.0315(13) 0.0264(12) 0.0283(11) 0.0001(9) 0.0054(10) 0.0018(10) C9 0.0465(16) 0.0290(13) 0.0367(13) 0.0089(11) 0.0104(12) 0.0106(11) C10 0.0434(16) 0.0472(16) 0.0232(11) 0.0093(11) 0.0063(11) 0.0217(13) C11 0.0339(14) 0.0447(15) 0.0232(11) -0.0041(11) -0.0009(10) 0.0087(11) C12 0.0308(13) 0.0297(12) 0.0228(11) -0.0009(9) 0.0010(9) 0.0031(10) C13 0.0215(11) 0.0208(10) 0.0197(10) -0.0039(8) -0.0010(8) -0.0015(9) C14 0.0276(12) 0.0304(12) 0.0266(11) 0.0039(9) 0.0043(9) 0.0003(10) C15 0.0291(14) 0.0477(16) 0.0333(13) -0.0036(11) 0.0085(10) 0.0012(12) C16 0.0243(13) 0.0456(15) 0.0374(13) -0.0083(12) -0.0035(10) 0.0122(11) C17 0.0365(14) 0.0371(14) 0.0284(12) 0.0017(11) -0.0077(10) 0.0103(11) C18 0.0323(13) 0.0310(12) 0.0202(10) 0.0013(9) 0.0002(9) 0.0004(10) Si2 0.0211(3) 0.0211(3) 0.0254(3) 0.0035(2) 0.0021(2) -0.0017(2) C21 0.0224(12) 0.0292(12) 0.0278(11) -0.0006(9) 0.0034(9) -0.0020(9) C22 0.0450(16) 0.0368(14) 0.0326(13) 0.0021(11) 0.0033(11) 0.0038(12) C23 0.057(2) 0.062(2) 0.0290(13) -0.0028(13) 0.0030(13) 0.0076(16) C24 0.0451(17) 0.0545(18) 0.0446(16) -0.0212(14) 0.0031(13) 0.0019(14) C25 0.0470(17) 0.0344(15) 0.0563(18) -0.0120(13) 0.0120(14) -0.0007(13) C26 0.0353(14) 0.0318(13) 0.0367(13) -0.0001(11) 0.0063(11) 0.0001(11) C27 0.0266(12) 0.0208(11) 0.0279(11) 0.0008(9) 0.0033(9) 0.0016(9) C28 0.0267(13) 0.0325(13) 0.0345(12) 0.0024(10) 0.0015(10) -0.0013(10) C29 0.0291(14) 0.0410(15) 0.0382(14) -0.0014(12) -0.0061(11) 0.0043(11) C30 0.0468(16) 0.0363(14) 0.0300(12) 0.0063(11) -0.0035(11) 0.0103(12) C31 0.0416(16) 0.0384(14) 0.0392(14) 0.0131(12) 0.0104(12) 0.0036(12) C32 0.0259(12) 0.0322(13) 0.0358(13) 0.0089(10) 0.0036(10) 0.0035(10) C33 0.0245(12) 0.0183(10) 0.0277(11) 0.0030(8) 0.0022(9) -0.0015(9) C34 0.0284(13) 0.0335(13) 0.0328(12) -0.0020(10) -0.0038(10) 0.0007(10) C35 0.0407(16) 0.0351(14) 0.0405(14) -0.0088(11) 0.0021(12) 0.0059(12) C36 0.0320(14) 0.0304(13) 0.0524(16) -0.0009(12) 0.0018(12) 0.0113(11) C37 0.0287(14) 0.0449(16) 0.0468(15) -0.0027(13) -0.0076(11) 0.0068(12) C38 0.0293(13) 0.0355(14) 0.0340(13) -0.0048(11) -0.0026(10) 0.0014(11) C41 0.0265(12) 0.0264(11) 0.0209(10) -0.0005(9) 0.0010(9) -0.0028(9) C42 0.0235(11) 0.0274(11) 0.0177(10) -0.0003(8) 0.0001(8) -0.0017(9) C43 0.0215(11) 0.0270(11) 0.0208(10) 0.0021(9) -0.0015(8) -0.0006(9) C44 0.0212(11) 0.0270(11) 0.0237(10) 0.0020(9) 0.0005(9) 0.0005(9) C45 0.0230(11) 0.0245(11) 0.0238(10) 0.0021(9) 0.0013(9) 0.0015(9) C46 0.0250(12) 0.0250(11) 0.0293(11) 0.0018(9) 0.0029(9) -0.0003(9) C101 0.0589(19) 0.0437(16) 0.0345(14) -0.0090(12) 0.0133(13) -0.0045(14) Cl1 0.1016(7) 0.0576(5) 0.0312(4) -0.0131(3) -0.0126(4) 0.0206(5) Cl2 0.0478(4) 0.0791(6) 0.0339(3) -0.0045(4) 0.0045(3) 0.0066(4) Cl3 0.0620(5) 0.0541(5) 0.0476(4) -0.0160(3) 0.0158(4) 0.0022(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C41 Si1 C13 106.15(10) . . ? C41 Si1 C1 109.15(10) . . ? C13 Si1 C1 110.17(10) . . ? C41 Si1 C7 107.68(10) . . ? C13 Si1 C7 110.54(9) . . ? C1 Si1 C7 112.88(10) . . ? C6 C1 C2 118.0(2) . . ? C6 C1 Si1 119.43(17) . . ? C2 C1 Si1 122.59(17) . . ? C3 C2 C1 120.9(2) . . ? C3 C2 H2 119.6 . . ? C1 C2 H2 119.6 . . ? C4 C3 C2 120.1(2) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? C3 C4 C5 120.2(2) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 119.7(2) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C5 C6 C1 121.1(2) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? C8 C7 C12 118.0(2) . . ? C8 C7 Si1 122.43(17) . . ? C12 C7 Si1 119.50(17) . . ? C7 C8 C9 120.7(2) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 120.0(2) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.3(2) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 119.9(2) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 121.1(2) . . ? C11 C12 H12 119.5 . . ? C7 C12 H12 119.5 . . ? C14 C13 C18 117.9(2) . . ? C14 C13 Si1 122.09(17) . . ? C18 C13 Si1 120.01(16) . . ? C15 C14 C13 121.0(2) . . ? C15 C14 H14 119.5 . . ? C13 C14 H14 119.5 . . ? C16 C15 C14 119.7(2) . . ? C16 C15 H15 120.1 . . ? C14 C15 H15 120.1 . . ? C15 C16 C17 120.4(2) . . ? C15 C16 H16 119.8 . . ? C17 C16 H16 119.8 . . ? C18 C17 C16 119.7(2) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C13 121.3(2) . . ? C17 C18 H18 119.4 . . ? C13 C18 H18 119.4 . . ? C46 Si2 C21 106.89(10) . . ? C46 Si2 C27 106.73(10) . . ? C21 Si2 C27 113.60(10) . . ? C46 Si2 C33 107.63(10) . . ? C21 Si2 C33 111.07(10) . . ? C27 Si2 C33 110.58(10) . . ? C26 C21 C22 117.7(2) . . ? C26 C21 Si2 121.93(18) . . ? C22 C21 Si2 120.31(19) . . ? C23 C22 C21 121.0(3) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 120.1(3) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 119.8(3) . . ? C25 C24 H24 120.1 . . ? C23 C24 H24 120.1 . . ? C24 C25 C26 120.4(3) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C25 C26 C21 121.0(2) . . ? C25 C26 H26 119.5 . . ? C21 C26 H26 119.5 . . ? C32 C27 C28 117.7(2) . . ? C32 C27 Si2 120.61(18) . . ? C28 C27 Si2 121.69(18) . . ? C29 C28 C27 121.3(2) . . ? C29 C28 H28 119.4 . . ? C27 C28 H28 119.4 . . ? C30 C29 C28 119.7(2) . . ? C30 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? C31 C30 C29 120.4(2) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C30 C31 C32 120.0(2) . . ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? C31 C32 C27 120.9(2) . . ? C31 C32 H32 119.5 . . ? C27 C32 H32 119.5 . . ? C38 C33 C34 117.6(2) . . ? C38 C33 Si2 122.61(18) . . ? C34 C33 Si2 119.80(17) . . ? C35 C34 C33 121.4(2) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? C36 C35 C34 119.8(2) . . ? C36 C35 H35 120.1 . . ? C34 C35 H35 120.1 . . ? C37 C36 C35 120.1(2) . . ? C37 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C36 C37 C38 119.9(2) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? C37 C38 C33 121.1(2) . . ? C37 C38 H38 119.4 . . ? C33 C38 H38 119.4 . . ? C42 C41 Si1 174.1(2) . . ? C41 C42 C43 179.3(3) . . ? C44 C43 C42 179.1(3) . . ? C43 C44 C45 178.1(3) . . ? C46 C45 C44 178.1(3) . . ? C45 C46 Si2 177.2(2) . . ? Cl1 C101 Cl3 110.80(17) . . ? Cl1 C101 Cl2 110.63(16) . . ? Cl3 C101 Cl2 110.50(15) . . ? Cl1 C101 H101 108.3 . . ? Cl3 C101 H101 108.3 . . ? Cl2 C101 H101 108.3 . . ? 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 Si1 C41 1.839(2) . ? Si1 C13 1.858(2) . ? Si1 C1 1.862(2) . ? Si1 C7 1.862(2) . ? C1 C6 1.396(3) . ? C1 C2 1.397(3) . ? C2 C3 1.389(3) . ? C2 H2 0.9500 . ? C3 C4 1.379(4) . ? C3 H3 0.9500 . ? C4 C5 1.382(4) . ? C4 H4 0.9500 . ? C5 C6 1.389(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.391(3) . ? C7 C12 1.403(3) . ? C8 C9 1.398(3) . ? C8 H8 0.9500 . ? C9 C10 1.372(4) . ? C9 H9 0.9500 . ? C10 C11 1.383(4) . ? C10 H10 0.9500 . ? C11 C12 1.380(3) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.398(3) . ? C13 C18 1.400(3) . ? C14 C15 1.387(3) . ? C14 H14 0.9500 . ? C15 C16 1.380(4) . ? C15 H15 0.9500 . ? C16 C17 1.387(4) . ? C16 H16 0.9500 . ? C17 C18 1.377(3) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? Si2 C46 1.846(2) . ? Si2 C21 1.860(2) . ? Si2 C27 1.865(2) . ? Si2 C33 1.868(2) . ? C21 C26 1.397(3) . ? C21 C22 1.401(3) . ? C22 C23 1.385(4) . ? C22 H22 0.9500 . ? C23 C24 1.385(4) . ? C23 H23 0.9500 . ? C24 C25 1.376(4) . ? C24 H24 0.9500 . ? C25 C26 1.386(4) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C32 1.400(3) . ? C27 C28 1.400(3) . ? C28 C29 1.385(3) . ? C28 H28 0.9500 . ? C29 C30 1.382(4) . ? C29 H29 0.9500 . ? C30 C31 1.377(4) . ? C30 H30 0.9500 . ? C31 C32 1.389(3) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C38 1.392(3) . ? C33 C34 1.394(3) . ? C34 C35 1.387(4) . ? C34 H34 0.9500 . ? C35 C36 1.377(4) . ? C35 H35 0.9500 . ? C36 C37 1.376(4) . ? C36 H36 0.9500 . ? C37 C38 1.391(4) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C41 C42 1.206(3) . ? C42 C43 1.365(3) . ? C43 C44 1.205(3) . ? C44 C45 1.366(3) . ? C45 C46 1.205(3) . ? C101 Cl1 1.742(3) . ? C101 Cl3 1.755(3) . ? C101 Cl2 1.762(3) . ? C101 H101 1.0000 . ? 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 C41 Si1 C1 C6 -149.22(19) . . . . ? C13 Si1 C1 C6 -33.0(2) . . . . ? C7 Si1 C1 C6 91.1(2) . . . . ? C41 Si1 C1 C2 32.3(2) . . . . ? C13 Si1 C1 C2 148.52(18) . . . . ? C7 Si1 C1 C2 -87.4(2) . . . . ? C6 C1 C2 C3 -0.7(3) . . . . ? Si1 C1 C2 C3 177.78(18) . . . . ? C1 C2 C3 C4 0.0(4) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? C3 C4 C5 C6 -0.5(4) . . . . ? C4 C5 C6 C1 -0.3(4) . . . . ? C2 C1 C6 C5 0.8(4) . . . . ? Si1 C1 C6 C5 -177.7(2) . . . . ? C41 Si1 C7 C8 -139.91(19) . . . . ? C13 Si1 C7 C8 104.53(19) . . . . ? C1 Si1 C7 C8 -19.4(2) . . . . ? C41 Si1 C7 C12 43.6(2) . . . . ? C13 Si1 C7 C12 -72.0(2) . . . . ? C1 Si1 C7 C12 164.10(17) . . . . ? C12 C7 C8 C9 1.5(3) . . . . ? Si1 C7 C8 C9 -175.11(18) . . . . ? C7 C8 C9 C10 -0.6(4) . . . . ? C8 C9 C10 C11 -0.5(4) . . . . ? C9 C10 C11 C12 0.7(4) . . . . ? C10 C11 C12 C7 0.3(4) . . . . ? C8 C7 C12 C11 -1.3(3) . . . . ? Si1 C7 C12 C11 175.36(18) . . . . ? C41 Si1 C13 C14 -136.96(19) . . . . ? C1 Si1 C13 C14 104.99(19) . . . . ? C7 Si1 C13 C14 -20.5(2) . . . . ? C41 Si1 C13 C18 44.5(2) . . . . ? C1 Si1 C13 C18 -73.6(2) . . . . ? C7 Si1 C13 C18 160.98(17) . . . . ? C18 C13 C14 C15 0.0(3) . . . . ? Si1 C13 C14 C15 -178.55(19) . . . . ? C13 C14 C15 C16 0.2(4) . . . . ? C14 C15 C16 C17 -0.1(4) . . . . ? C15 C16 C17 C18 -0.1(4) . . . . ? C16 C17 C18 C13 0.4(4) . . . . ? C14 C13 C18 C17 -0.3(3) . . . . ? Si1 C13 C18 C17 178.29(19) . . . . ? C46 Si2 C21 C26 -129.9(2) . . . . ? C27 Si2 C21 C26 -12.5(2) . . . . ? C33 Si2 C21 C26 112.9(2) . . . . ? C46 Si2 C21 C22 51.7(2) . . . . ? C27 Si2 C21 C22 169.17(19) . . . . ? C33 Si2 C21 C22 -65.4(2) . . . . ? C26 C21 C22 C23 -1.0(4) . . . . ? Si2 C21 C22 C23 177.4(2) . . . . ? C21 C22 C23 C24 0.7(5) . . . . ? C22 C23 C24 C25 0.1(5) . . . . ? C23 C24 C25 C26 -0.6(5) . . . . ? C24 C25 C26 C21 0.2(4) . . . . ? C22 C21 C26 C25 0.5(4) . . . . ? Si2 C21 C26 C25 -177.8(2) . . . . ? C46 Si2 C27 C32 -160.44(19) . . . . ? C21 Si2 C27 C32 82.0(2) . . . . ? C33 Si2 C27 C32 -43.6(2) . . . . ? C46 Si2 C27 C28 19.9(2) . . . . ? C21 Si2 C27 C28 -97.6(2) . . . . ? C33 Si2 C27 C28 136.72(19) . . . . ? C32 C27 C28 C29 0.5(4) . . . . ? Si2 C27 C28 C29 -179.88(19) . . . . ? C27 C28 C29 C30 0.4(4) . . . . ? C28 C29 C30 C31 -0.9(4) . . . . ? C29 C30 C31 C32 0.4(4) . . . . ? C30 C31 C32 C27 0.5(4) . . . . ? C28 C27 C32 C31 -0.9(4) . . . . ? Si2 C27 C32 C31 179.4(2) . . . . ? C46 Si2 C33 C38 -106.5(2) . . . . ? C21 Si2 C33 C38 10.2(2) . . . . ? C27 Si2 C33 C38 137.3(2) . . . . ? C46 Si2 C33 C34 73.5(2) . . . . ? C21 Si2 C33 C34 -169.80(18) . . . . ? C27 Si2 C33 C34 -42.7(2) . . . . ? C38 C33 C34 C35 0.0(4) . . . . ? Si2 C33 C34 C35 -180.0(2) . . . . ? C33 C34 C35 C36 -0.4(4) . . . . ? C34 C35 C36 C37 0.3(4) . . . . ? C35 C36 C37 C38 0.0(4) . . . . ? C36 C37 C38 C33 -0.3(4) . . . . ? C34 C33 C38 C37 0.3(4) . . . . ? Si2 C33 C38 C37 -179.7(2) . . . . ?