#------------------------------------------------------------------------------ #$Date: 2017-10-05 04:17:58 +0300 (Thu, 05 Oct 2017) $ #$Revision: 201699 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/75/1547549.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_1547549 loop_ _publ_author_name 'Laur, Eva' 'Louyriac, Elisa' 'Dorcet, Vincent' 'Welle, Alexandre' 'Vantomme, Aur\'elien' 'Miserque, Olivier' 'Brusson, Jean-Michel' 'Maron, Laurent' 'Carpentier, Jean-Fran\,cois' 'Kirillov, Evgueni' _publ_section_title ; Substitution Effects in Highly Syndioselective Styrene Polymerization Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes: An Experimental and Theoretical Study ; _journal_issue 17 _journal_name_full Macromolecules _journal_page_first 6539 _journal_paper_doi 10.1021/acs.macromol.7b00853 _journal_volume 50 _journal_year 2017 _chemical_compound_source 'synthesis as described' _chemical_formula_moiety 'C38 H55 Si2 Y' _chemical_formula_sum 'C38 H55 Si2 Y' _chemical_formula_weight 656.91 _chemical_name_systematic ; ? ; _space_group_IT_number 57 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 57 _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.3 _audit_creation_date 2015-06-23T12:20:55-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.5747(3) _cell_length_b 17.4837(5) _cell_length_c 21.9170(8) _cell_measurement_reflns_used 7658 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.87 _cell_measurement_theta_min 2.43 _cell_measurement_wavelength 0.71073 _cell_volume 3668.9(2) _computing_cell_refinement 'Bruker APEX2 (Bruker, 2006)' _computing_data_collection 'Bruker APEX2 (Bruker, 2006)' _computing_data_reduction 'Bruker APEX2 (Bruker, 2006)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material ; WinGX publication routines (Farrugia, 2012), CRYSCALc (T. Roisnel, local program, 2014) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'APEXII, Bruker-AXS' _diffrn_measurement_method 'CCD rotation images, thin slices' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_unetI/netI 0.05 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 16688 _diffrn_reflns_theta_full 27.55 _diffrn_reflns_theta_max 27.55 _diffrn_reflns_theta_min 3.06 _exptl_absorpt_coefficient_mu 1.678 _exptl_absorpt_correction_T_max 0.585 _exptl_absorpt_correction_T_min 0.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA] ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1400 _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.32 _refine_diff_density_max 0.684 _refine_diff_density_min -0.42 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.02 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 200 _refine_ls_number_reflns 4318 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.02 _refine_ls_R_factor_all 0.0617 _refine_ls_R_factor_gt 0.0401 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+2.3526P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0933 _refine_ls_wR_factor_ref 0.102 _reflns_number_gt 3354 _reflns_number_total 4318 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; .res SHELXL file: job.res ................................................................. TITL import in P b c m CELL 0.71073 9.5747 17.4837 21.9170 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0005 0.0008 0.000 0.000 0.000 LATT 1 SYMM - X, - Y, 1/2 + Z SYMM X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H SI Y UNIT 152 220 8 4 MERG 2 eadp c2a c2b c3a c3b c4a c4b FMAP 2 PLAN 20 ACTA BOND $H CONF LIST 4 WPDB -2 L.S. 4 TEMP -123.00 WGHT 0.048500 2.352600 FVAR 0.39258 Y1 4 0.471584 0.108642 0.250000 10.50000 0.01399 0.01772 = 0.02550 0.00000 0.00000 -0.00141 C1 1 0.237916 -0.091466 0.067254 11.00000 0.02501 0.03219 = 0.02276 -0.00701 -0.00015 -0.00208 PART 1 C2A 1 0.088656 -0.085604 0.091564 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H2A1 2 0.023276 -0.104393 0.060597 10.50000 -1.50000 H2A2 2 0.067262 -0.032095 0.101046 10.50000 -1.50000 H2A3 2 0.079742 -0.116568 0.128632 10.50000 -1.50000 AFIX 0 C3A 1 0.197882 -0.022269 0.024544 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H3A1 2 0.131811 -0.039648 -0.006665 10.50000 -1.50000 H3A2 2 0.282258 -0.002442 0.004783 10.50000 -1.50000 H3A3 2 0.154700 0.018287 0.048974 10.50000 -1.50000 AFIX 0 C4A 1 0.306004 -0.151511 0.026633 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H4A1 2 0.345721 -0.192154 0.052071 10.50000 -1.50000 H4A2 2 0.380380 -0.127675 0.002506 10.50000 -1.50000 H4A3 2 0.235722 -0.173338 -0.000817 10.50000 -1.50000 AFIX 0 PART 2 C2B 1 0.105966 -0.121603 0.095814 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H2B1 2 0.128387 -0.165221 0.122134 10.50000 -1.50000 H2B2 2 0.041380 -0.138010 0.063690 10.50000 -1.50000 H2B3 2 0.062222 -0.081200 0.120214 10.50000 -1.50000 AFIX 0 C3B 1 0.243141 -0.048997 0.007546 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H3B1 2 0.156048 -0.057555 -0.014929 10.50000 -1.50000 H3B2 2 0.322128 -0.067610 -0.016706 10.50000 -1.50000 H3B3 2 0.254649 0.005822 0.015405 10.50000 -1.50000 AFIX 0 C4B 1 0.268853 -0.176468 0.054003 10.50000 0.04745 0.06886 = 0.04210 -0.01747 -0.01127 -0.01371 AFIX 137 H4B1 2 0.241639 -0.207483 0.089299 10.50000 -1.50000 H4B2 2 0.368912 -0.183027 0.046177 10.50000 -1.50000 H4B3 2 0.215659 -0.192881 0.018116 10.50000 -1.50000 AFIX 0 PART 0 C5 1 0.345040 -0.063116 0.114031 11.00000 0.01961 0.02296 = 0.02130 -0.00333 0.00037 -0.00059 C6 1 0.322193 -0.065876 0.175647 11.00000 0.02047 0.01722 = 0.02318 -0.00124 0.00165 -0.00330 AFIX 43 H6 2 0.234924 -0.083659 0.190617 11.00000 -1.20000 AFIX 0 C7 1 0.426351 -0.042701 0.217225 11.00000 0.01763 0.01533 = 0.01985 0.00008 0.00190 -0.00052 C8 1 0.562285 -0.017290 0.197551 11.00000 0.01567 0.01924 = 0.02332 -0.00143 0.00213 0.00157 C9 1 0.580484 -0.011843 0.133184 11.00000 0.01861 0.03380 = 0.02595 0.00161 0.00492 -0.00102 AFIX 43 H9 2 0.665236 0.007976 0.117121 11.00000 -1.20000 AFIX 0 C10 1 0.476618 -0.034985 0.094196 11.00000 0.02403 0.03537 = 0.01852 -0.00001 0.00285 0.00105 AFIX 43 H10 2 0.493652 -0.032031 0.051559 11.00000 -1.20000 AFIX 0 C11 1 0.647886 -0.000655 0.250000 10.50000 0.01524 0.02192 = 0.02636 0.00000 0.00000 0.00110 C12 1 0.785139 0.046398 0.250000 10.50000 0.01035 0.03407 = 0.03263 0.00000 0.00000 -0.00215 C13 1 0.876459 0.029546 0.305816 11.00000 0.01728 0.04871 = 0.04536 0.00341 -0.00822 -0.00228 AFIX 137 H13A 2 0.967255 0.054695 0.300966 11.00000 -1.50000 H13B 2 0.890167 -0.025801 0.309571 11.00000 -1.50000 H13C 2 0.830361 0.048967 0.342610 11.00000 -1.50000 AFIX 0 C14 1 0.733846 0.129241 0.250000 10.50000 0.01602 0.02906 = 0.03602 0.00000 0.00000 -0.00741 C15 1 0.684778 0.169815 0.197986 11.00000 0.02111 0.03449 = 0.04227 0.00972 0.00473 -0.01057 AFIX 43 H15 2 0.700574 0.155881 0.156662 11.00000 -1.20000 AFIX 0 C16 1 0.608488 0.234415 0.218089 11.00000 0.02624 0.02574 = 0.06782 0.01157 -0.00315 -0.00903 AFIX 43 H16 2 0.564858 0.271358 0.192653 11.00000 -1.20000 AFIX 0 SI1 3 0.233174 0.199150 0.119862 11.00000 0.03641 0.02858 = 0.03962 0.00912 -0.01133 0.00004 C21 1 0.244064 0.303942 0.134056 11.00000 0.05787 0.03123 = 0.07127 0.01235 -0.02033 0.00172 AFIX 137 H21A 2 0.167053 0.319651 0.160711 11.00000 -1.50000 H21B 2 0.237577 0.331401 0.095178 11.00000 -1.50000 H21C 2 0.333297 0.315950 0.153754 11.00000 -1.50000 AFIX 0 C22 1 0.061146 0.177946 0.082890 11.00000 0.05729 0.05293 = 0.06178 0.01581 -0.03115 -0.00813 AFIX 137 H22A 2 0.051874 0.122638 0.076862 11.00000 -1.50000 H22B 2 0.056250 0.203905 0.043318 11.00000 -1.50000 H22C 2 -0.014710 0.196200 0.109142 11.00000 -1.50000 AFIX 0 C23 1 0.375146 0.170075 0.066402 11.00000 0.06160 0.04958 = 0.04134 0.01550 0.00178 0.00140 AFIX 137 H23A 2 0.464455 0.190643 0.080820 11.00000 -1.50000 H23B 2 0.355145 0.190167 0.025584 11.00000 -1.50000 H23C 2 0.380429 0.114137 0.064713 11.00000 -1.50000 AFIX 0 C24 1 0.248175 0.146954 0.192743 11.00000 0.02167 0.02059 = 0.03809 0.00406 -0.00558 0.00256 AFIX 43 H24 2 0.264476 0.093393 0.191160 11.00000 -1.20000 AFIX 0 C25 1 0.237084 0.181205 0.250000 10.50000 0.01550 0.02325 = 0.04096 0.00000 0.00000 0.00329 AFIX 43 H25 2 0.219761 0.234707 0.250001 10.50000 -1.20000 HKLF 4 REM import in P b c m REM R1 = 0.0401 for 3354 Fo > 4sig(Fo) and 0.0617 for all 4318 data REM 200 parameters refined using 0 restraints END WGHT 0.0461 2.5889 REM Highest difference peak 0.68, deepest hole -0.42, 1-sigma level 0.07 Q1 1 -0.0452 0.2965 0.2500 10.50000 0.05 0.68 Q2 1 0.2750 -0.0874 0.0013 11.00000 0.05 0.59 Q3 1 0.2118 -0.1812 0.0795 11.00000 0.05 0.55 Q4 1 0.1023 -0.0487 0.0818 11.00000 0.05 0.51 Q5 1 0.0764 -0.1060 0.0908 11.00000 0.05 0.48 Q6 1 0.2882 -0.1723 0.0372 11.00000 0.05 0.45 Q7 1 0.2997 -0.0762 0.0883 11.00000 0.05 0.41 Q8 1 0.2539 0.1697 0.1517 11.00000 0.05 0.39 Q9 1 0.1454 -0.0216 0.0515 11.00000 0.05 0.38 Q10 1 0.7247 0.0245 0.2500 10.50000 0.05 0.35 Q11 1 0.1549 -0.1543 0.0963 11.00000 0.05 0.34 Q12 1 0.2008 0.0931 0.1961 11.00000 0.05 0.32 Q13 1 0.3955 -0.0411 0.1058 11.00000 0.05 0.32 Q14 1 0.4018 -0.0389 0.2500 10.50000 0.05 0.30 Q15 1 0.3601 -0.0385 0.1978 11.00000 0.05 0.30 Q16 1 0.4771 0.1450 0.2779 11.00000 0.05 0.28 Q17 1 0.4852 -0.0216 0.2033 11.00000 0.05 0.28 Q18 1 0.5125 0.0765 0.2783 11.00000 0.05 0.28 Q19 1 0.6206 -0.0166 0.2775 11.00000 0.05 0.27 Q20 1 1.0207 0.0972 0.2500 10.50000 0.05 0.27 ; _cod_data_source_file ma7b00853_si_002.cif _cod_data_source_block 5-Y _cod_database_code 1547549 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z-1/2' '-x, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y 0.47158(3) 0.108642(17) 0.25 0.01907(10) Uani 1 2 d S . . C1 C 0.2379(3) -0.09147(14) 0.06725(11) 0.0267(5) Uani 1 1 d . . . C2A C 0.0887(9) -0.0856(4) 0.0916(4) 0.0528(9) Uani 0.5 1 d P A 1 H2A1 H 0.0233 -0.1044 0.0606 0.079 Uiso 0.5 1 calc PR A 1 H2A2 H 0.0673 -0.0321 0.101 0.079 Uiso 0.5 1 calc PR A 1 H2A3 H 0.0797 -0.1166 0.1286 0.079 Uiso 0.5 1 calc PR A 1 C3A C 0.1979(8) -0.0223(5) 0.0245(3) 0.0528(9) Uani 0.5 1 d P A 1 H3A1 H 0.1318 -0.0396 -0.0067 0.079 Uiso 0.5 1 calc PR A 1 H3A2 H 0.2823 -0.0024 0.0048 0.079 Uiso 0.5 1 calc PR A 1 H3A3 H 0.1547 0.0183 0.049 0.079 Uiso 0.5 1 calc PR A 1 C4A C 0.3060(8) -0.1515(4) 0.0266(3) 0.0528(9) Uani 0.5 1 d P A 1 H4A1 H 0.3457 -0.1922 0.0521 0.079 Uiso 0.5 1 calc PR A 1 H4A2 H 0.3804 -0.1277 0.0025 0.079 Uiso 0.5 1 calc PR A 1 H4A3 H 0.2357 -0.1733 -0.0008 0.079 Uiso 0.5 1 calc PR A 1 C2B C 0.1060(9) -0.1216(4) 0.0958(4) 0.0528(9) Uani 0.5 1 d P A 2 H2B1 H 0.1284 -0.1652 0.1221 0.079 Uiso 0.5 1 calc PR A 2 H2B2 H 0.0414 -0.138 0.0637 0.079 Uiso 0.5 1 calc PR A 2 H2B3 H 0.0622 -0.0812 0.1202 0.079 Uiso 0.5 1 calc PR A 2 C3B C 0.2431(8) -0.0490(5) 0.0075(3) 0.0528(9) Uani 0.5 1 d P A 2 H3B1 H 0.156 -0.0576 -0.0149 0.079 Uiso 0.5 1 calc PR A 2 H3B2 H 0.3221 -0.0676 -0.0167 0.079 Uiso 0.5 1 calc PR A 2 H3B3 H 0.2546 0.0058 0.0154 0.079 Uiso 0.5 1 calc PR A 2 C4B C 0.2689(7) -0.1765(4) 0.0540(3) 0.0528(9) Uani 0.5 1 d P A 2 H4B1 H 0.2416 -0.2075 0.0893 0.079 Uiso 0.5 1 calc PR A 2 H4B2 H 0.3689 -0.183 0.0462 0.079 Uiso 0.5 1 calc PR A 2 H4B3 H 0.2157 -0.1929 0.0181 0.079 Uiso 0.5 1 calc PR A 2 C5 C 0.3450(2) -0.06312(13) 0.11403(11) 0.0213(5) Uani 1 1 d . A . C6 C 0.3222(2) -0.06588(12) 0.17565(10) 0.0203(5) Uani 1 1 d . . . H6 H 0.2349 -0.0837 0.1906 0.024 Uiso 1 1 calc R A . C7 C 0.4264(2) -0.04270(12) 0.21722(10) 0.0176(5) Uani 1 1 d . . . C8 C 0.5623(2) -0.01729(13) 0.19755(11) 0.0194(5) Uani 1 1 d . . . C9 C 0.5805(3) -0.01184(15) 0.13318(11) 0.0261(5) Uani 1 1 d . A . H9 H 0.6652 0.008 0.1171 0.031 Uiso 1 1 calc R . . C10 C 0.4766(3) -0.03499(14) 0.09420(11) 0.0260(5) Uani 1 1 d . . . H10 H 0.4937 -0.032 0.0516 0.031 Uiso 1 1 calc R A . C11 C 0.6479(3) -0.00065(18) 0.25 0.0212(7) Uani 1 2 d S . . C12 C 0.7851(3) 0.0464(2) 0.25 0.0257(8) Uani 1 2 d S . . C13 C 0.8765(3) 0.02955(17) 0.30582(13) 0.0371(7) Uani 1 1 d . A . H13A H 0.9673 0.0547 0.301 0.056 Uiso 1 1 calc R . . H13B H 0.8902 -0.0258 0.3096 0.056 Uiso 1 1 calc R . . H13C H 0.8304 0.049 0.3426 0.056 Uiso 1 1 calc R . . C14 C 0.7338(4) 0.1292(2) 0.25 0.0270(8) Uani 1 2 d S . . C15 C 0.6848(3) 0.16981(15) 0.19799(14) 0.0326(6) Uani 1 1 d . . . H15 H 0.7006 0.1559 0.1567 0.039 Uiso 1 1 calc R A . C16 C 0.6085(3) 0.23441(15) 0.21809(14) 0.0399(7) Uani 1 1 d . . . H16 H 0.5649 0.2714 0.1927 0.048 Uiso 1 1 calc R . . Si1 Si 0.23317(8) 0.19915(4) 0.11986(4) 0.0349(2) Uani 1 1 d . A . C21 C 0.2441(4) 0.30394(17) 0.13406(17) 0.0535(9) Uani 1 1 d . . . H21A H 0.1671 0.3197 0.1607 0.08 Uiso 1 1 calc R . . H21B H 0.2376 0.3314 0.0952 0.08 Uiso 1 1 calc R . . H21C H 0.3333 0.3159 0.1538 0.08 Uiso 1 1 calc R . . C22 C 0.0611(4) 0.1779(2) 0.08289(17) 0.0573(10) Uani 1 1 d . . . H22A H 0.0519 0.1226 0.0769 0.086 Uiso 1 1 calc R . . H22B H 0.0563 0.2039 0.0433 0.086 Uiso 1 1 calc R . . H22C H -0.0147 0.1962 0.1091 0.086 Uiso 1 1 calc R . . C23 C 0.3751(4) 0.17007(19) 0.06640(15) 0.0508(8) Uani 1 1 d . . . H23A H 0.4645 0.1906 0.0808 0.076 Uiso 1 1 calc R . . H23B H 0.3551 0.1902 0.0256 0.076 Uiso 1 1 calc R . . H23C H 0.3804 0.1141 0.0647 0.076 Uiso 1 1 calc R . . C24 C 0.2482(2) 0.14695(14) 0.19274(12) 0.0268(6) Uani 1 1 d . . . H24 H 0.2645 0.0934 0.1912 0.032 Uiso 1 1 calc R A . C25 C 0.2371(3) 0.1812(2) 0.25 0.0266(8) Uani 1 2 d S . . H25 H 0.2198 0.2347 0.25 0.032 Uiso 1 2 calc SR . . 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 Y1 0.01399(15) 0.01772(16) 0.02550(17) 0 0 -0.00141(13) C1 0.0250(13) 0.0322(13) 0.0228(12) -0.0070(10) -0.0002(10) -0.0021(10) C2A 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C3A 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C4A 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C2B 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C3B 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C4B 0.0475(18) 0.069(3) 0.0421(17) -0.0175(16) -0.0113(13) -0.0137(17) C5 0.0196(11) 0.0230(12) 0.0213(12) -0.0033(9) 0.0004(10) -0.0006(9) C6 0.0205(11) 0.0172(11) 0.0232(12) -0.0012(9) 0.0017(10) -0.0033(9) C7 0.0176(11) 0.0153(10) 0.0199(11) 0.0001(9) 0.0019(9) -0.0005(8) C8 0.0157(11) 0.0192(11) 0.0233(12) -0.0014(9) 0.0021(9) 0.0016(9) C9 0.0186(11) 0.0338(13) 0.0259(13) 0.0016(11) 0.0049(10) -0.0010(10) C10 0.0240(12) 0.0354(14) 0.0185(12) 0.0000(10) 0.0029(10) 0.0011(11) C11 0.0152(16) 0.0219(16) 0.0264(18) 0 0 0.0011(13) C12 0.0103(15) 0.0341(19) 0.033(2) 0 0 -0.0022(14) C13 0.0173(12) 0.0487(17) 0.0454(17) 0.0034(14) -0.0082(12) -0.0023(12) C14 0.0160(16) 0.0291(18) 0.036(2) 0 0 -0.0074(14) C15 0.0211(13) 0.0345(14) 0.0423(16) 0.0097(12) 0.0047(12) -0.0106(11) C16 0.0262(14) 0.0257(13) 0.068(2) 0.0116(13) -0.0032(14) -0.0090(11) Si1 0.0364(4) 0.0286(4) 0.0396(5) 0.0091(3) -0.0113(4) 0.0000(3) C21 0.058(2) 0.0312(16) 0.071(2) 0.0123(15) -0.0203(18) 0.0017(14) C22 0.057(2) 0.053(2) 0.062(2) 0.0158(18) -0.0311(18) -0.0081(17) C23 0.062(2) 0.0496(19) 0.0413(19) 0.0155(15) 0.0018(16) 0.0014(16) C24 0.0217(12) 0.0206(12) 0.0381(15) 0.0041(11) -0.0056(11) 0.0026(10) C25 0.0155(16) 0.0233(17) 0.041(2) 0 0 0.0033(14) 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 0 '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' Y Y -2.7962 3.5667 '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 C14 Y1 C11 56.71(11) . . C14 Y1 C24 141.93(8) . 6_556 C11 Y1 C24 138.31(8) . 6_556 C14 Y1 C24 141.93(8) . . C11 Y1 C24 138.31(8) . . C24 Y1 C24 58.48(12) 6_556 . C14 Y1 C15 32.33(7) . . C11 Y1 C15 77.65(9) . . C24 Y1 C15 140.29(9) 6_556 . C24 Y1 C15 109.64(8) . . C14 Y1 C15 32.33(7) . 6_556 C11 Y1 C15 77.65(9) . 6_556 C24 Y1 C15 109.64(8) 6_556 6_556 C24 Y1 C15 140.29(9) . 6_556 C15 Y1 C15 52.64(13) . 6_556 C14 Y1 C25 142.37(11) . . C11 Y1 C25 160.92(11) . . C24 Y1 C25 31.43(6) 6_556 . C24 Y1 C25 31.43(6) . . C15 Y1 C25 119.12(9) . . C15 Y1 C25 119.12(9) 6_556 . C14 Y1 C8 78.00(9) . . C11 Y1 C8 32.26(6) . . C24 Y1 C8 134.95(7) 6_556 . C24 Y1 C8 106.24(8) . . C15 Y1 C8 83.82(8) . . C15 Y1 C8 106.25(8) 6_556 . C25 Y1 C8 134.35(8) . . C14 Y1 C8 78.00(9) . 6_556 C11 Y1 C8 32.26(6) . 6_556 C24 Y1 C8 106.24(8) 6_556 6_556 C24 Y1 C8 134.95(7) . 6_556 C15 Y1 C8 106.25(8) . 6_556 C15 Y1 C8 83.82(8) 6_556 6_556 C25 Y1 C8 134.35(8) . 6_556 C8 Y1 C8 51.81(10) . 6_556 C14 Y1 C16 52.66(10) . . C11 Y1 C16 107.10(9) . . C24 Y1 C16 108.90(8) 6_556 . C24 Y1 C16 93.81(8) . . C15 Y1 C16 31.38(9) . . C15 Y1 C16 51.68(9) 6_556 . C25 Y1 C16 91.28(10) . . C8 Y1 C16 114.53(8) . . C8 Y1 C16 130.20(8) 6_556 . C14 Y1 C16 52.66(10) . 6_556 C11 Y1 C16 107.10(9) . 6_556 C24 Y1 C16 93.81(8) 6_556 6_556 C24 Y1 C16 108.90(8) . 6_556 C15 Y1 C16 51.68(9) . 6_556 C15 Y1 C16 31.39(9) 6_556 6_556 C25 Y1 C16 91.28(10) . 6_556 C8 Y1 C16 130.20(8) . 6_556 C8 Y1 C16 114.53(8) 6_556 6_556 C16 Y1 C16 30.56(13) . 6_556 C14 Y1 C7 106.84(9) . . C11 Y1 C7 52.33(8) . . C24 Y1 C7 104.18(7) 6_556 . C24 Y1 C7 89.55(7) . . C15 Y1 C7 113.93(8) . . C15 Y1 C7 129.43(8) 6_556 . C25 Y1 C7 109.46(9) . . C8 Y1 C7 30.77(6) . . C8 Y1 C7 50.72(7) 6_556 . C16 Y1 C7 143.01(8) . . C16 Y1 C7 159.25(8) 6_556 . C2B C1 C3B 124.2(5) . . C2B C1 C4A 111.2(4) . . C3B C1 C4A 79.5(4) . . C3B C1 C2A 107.5(4) . . C4A C1 C2A 130.6(4) . . C2B C1 C5 113.4(3) . . C3B C1 C5 113.6(3) . . C4A C1 C5 109.1(3) . . C2A C1 C5 111.8(3) . . C2B C1 C4B 84.4(4) . . C3B C1 C4B 107.8(4) . . C5 C1 C4B 108.0(3) . . C4A C1 C3A 106.6(4) . . C2A C1 C3A 85.9(4) . . C5 C1 C3A 108.2(3) . . C1 C2A H2A1 109.5 . . C1 C2A H2A2 109.5 . . C1 C2A H2A3 109.5 . . C1 C3A H3A1 109.5 . . C1 C3A H3A2 109.5 . . C1 C3A H3A3 109.5 . . C1 C4A H4A1 109.5 . . C1 C4A H4A2 109.5 . . C1 C4A H4A3 109.5 . . C1 C2B H2B1 109.5 . . C1 C2B H2B2 109.5 . . H2B1 C2B H2B2 109.5 . . C1 C2B H2B3 109.5 . . H2B1 C2B H2B3 109.5 . . H2B2 C2B H2B3 109.5 . . C1 C3B H3B1 109.5 . . C1 C3B H3B2 109.5 . . H3B1 C3B H3B2 109.5 . . C1 C3B H3B3 109.5 . . H3B1 C3B H3B3 109.5 . . H3B2 C3B H3B3 109.5 . . C1 C4B H4B1 109.5 . . C1 C4B H4B2 109.5 . . H4B1 C4B H4B2 109.5 . . C1 C4B H4B3 109.5 . . H4B1 C4B H4B3 109.5 . . H4B2 C4B H4B3 109.5 . . C6 C5 C10 117.1(2) . . C6 C5 C1 122.8(2) . . C10 C5 C1 120.1(2) . . C5 C6 C7 120.9(2) . . C5 C6 H6 119.5 . . C7 C6 H6 119.5 . . C6 C7 C7 130.25(13) . 6_556 C6 C7 C8 122.3(2) . . C7 C7 C8 107.41(13) 6_556 . C6 C7 Y1 123.46(15) . . C7 C7 Y1 75.00(4) 6_556 . C8 C7 Y1 69.06(12) . . C9 C8 C7 115.3(2) . . C9 C8 C11 135.0(2) . . C7 C8 C11 109.7(2) . . C9 C8 Y1 114.65(16) . . C7 C8 Y1 80.16(12) . . C11 C8 Y1 70.76(15) . . C10 C9 C8 120.6(2) . . C10 C9 H9 119.7 . . C8 C9 H9 119.7 . . C9 C10 C5 123.7(2) . . C9 C10 H10 118.2 . . C5 C10 H10 118.2 . . C8 C11 C8 105.8(3) . 6_556 C8 C11 C12 126.09(14) . . C8 C11 C12 126.09(14) 6_556 . C8 C11 Y1 76.98(15) . . C8 C11 Y1 76.99(15) 6_556 . C12 C11 Y1 99.4(2) . . C14 C12 C13 111.4(2) . 6_556 C14 C12 C13 111.4(2) . . C13 C12 C13 106.0(3) 6_556 . C14 C12 C11 103.3(3) . . C13 C12 C11 112.4(2) 6_556 . C13 C12 C11 112.4(2) . . C12 C13 H13A 109.5 . . C12 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . C12 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . C15 C14 C15 106.5(3) . 6_556 C15 C14 C12 125.33(18) . . C15 C14 C12 125.33(18) 6_556 . C15 C14 Y1 75.16(17) . . C15 C14 Y1 75.16(17) 6_556 . C12 C14 Y1 100.6(2) . . C16 C15 C14 108.6(3) . . C16 C15 Y1 77.54(15) . . C14 C15 Y1 72.51(17) . . C16 C15 H15 125.7 . . C14 C15 H15 125.7 . . Y1 C15 H15 116.3 . . C16 C16 C15 108.14(17) 6_556 . C16 C16 Y1 74.72(7) 6_556 . C15 C16 Y1 71.08(14) . . C16 C16 H16 125.9 6_556 . C15 C16 H16 125.9 . . Y1 C16 H16 120.1 . . C24 Si1 C21 109.74(14) . . C24 Si1 C23 110.63(13) . . C21 Si1 C23 109.42(17) . . C24 Si1 C22 110.19(14) . . C21 Si1 C22 108.45(15) . . C23 Si1 C22 108.37(17) . . Si1 C21 H21A 109.5 . . Si1 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . Si1 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . Si1 C22 H22A 109.5 . . Si1 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . Si1 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . Si1 C23 H23A 109.5 . . Si1 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . Si1 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . C25 C24 Si1 124.1(2) . . C25 C24 Y1 74.68(17) . . Si1 C24 Y1 128.07(12) . . C25 C24 H24 117.9 . . Si1 C24 H24 117.9 . . Y1 C24 H24 67.9 . . C24 C25 C24 128.3(3) 6_556 . C24 C25 Y1 73.89(16) 6_556 . C24 C25 Y1 73.89(16) . . C24 C25 H25 115.9 6_556 . C24 C25 H25 115.9 . . Y1 C25 H25 129.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Y1 C14 2.537(3) . Y1 C11 2.550(3) . Y1 C24 2.569(2) 6_556 Y1 C24 2.569(2) . Y1 C15 2.571(2) . Y1 C15 2.571(2) 6_556 Y1 C25 2.579(3) . Y1 C8 2.631(2) . Y1 C8 2.631(2) 6_556 Y1 C16 2.654(3) . Y1 C16 2.654(3) 6_556 Y1 C7 2.776(2) . C1 C2B 1.505(9) . C1 C3B 1.505(8) . C1 C4A 1.523(7) . C1 C2A 1.529(9) . C1 C5 1.533(3) . C1 C4B 1.543(8) . C1 C3A 1.577(8) . C2A H2A1 0.98 . C2A H2A2 0.98 . C2A H2A3 0.98 . C3A H3A1 0.98 . C3A H3A2 0.98 . C3A H3A3 0.98 . C4A H4A1 0.98 . C4A H4A2 0.98 . C4A H4A3 0.98 . C2B H2B1 0.98 . C2B H2B2 0.98 . C2B H2B3 0.98 . C3B H3B1 0.98 . C3B H3B2 0.98 . C3B H3B3 0.98 . C4B H4B1 0.98 . C4B H4B2 0.98 . C4B H4B3 0.98 . C5 C6 1.369(3) . C5 C10 1.421(3) . C6 C7 1.410(3) . C6 H6 0.95 . C7 C7 1.437(4) 6_556 C7 C8 1.441(3) . C8 C9 1.425(3) . C8 C11 1.441(3) . C9 C10 1.372(3) . C9 H9 0.95 . C10 H10 0.95 . C11 C8 1.442(3) 6_556 C11 C12 1.550(5) . C12 C14 1.529(5) . C12 C13 1.532(3) 6_556 C12 C13 1.532(3) . C13 H13A 0.98 . C13 H13B 0.98 . C13 H13C 0.98 . C14 C15 1.423(3) . C14 C15 1.423(3) 6_556 C15 C16 1.415(4) . C15 H15 0.95 . C16 C16 1.399(6) 6_556 C16 H16 0.95 . Si1 C24 1.845(3) . Si1 C21 1.861(3) . Si1 C23 1.865(3) . Si1 C22 1.873(3) . C21 H21A 0.98 . C21 H21B 0.98 . C21 H21C 0.98 . C22 H22A 0.98 . C22 H22B 0.98 . C22 H22C 0.98 . C23 H23A 0.98 . C23 H23B 0.98 . C23 H23C 0.98 . C24 C25 1.395(3) . C24 H24 0.95 . C25 C24 1.394(3) 6_556 C25 H25 0.95 . 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_4 C2B C1 C5 C6 0.5(5) . . C3B C1 C5 C6 149.5(4) . . C4A C1 C5 C6 -123.9(4) . . C2A C1 C5 C6 27.6(5) . . C4B C1 C5 C6 -91.1(4) . . C3A C1 C5 C6 120.5(4) . . C2B C1 C5 C10 178.2(4) . . C3B C1 C5 C10 -32.9(4) . . C4A C1 C5 C10 53.7(4) . . C2A C1 C5 C10 -154.7(4) . . C4B C1 C5 C10 86.6(4) . . C3A C1 C5 C10 -61.9(4) . . C10 C5 C6 C7 -0.9(3) . . C1 C5 C6 C7 176.8(2) . . C5 C6 C7 C7 -178.16(14) . 6_556 C5 C6 C7 C8 -1.8(3) . . C5 C6 C7 Y1 83.0(2) . . C14 Y1 C7 C6 -136.68(17) . . C11 Y1 C7 C6 -153.3(2) . . C24 Y1 C7 C6 65.66(19) 6_556 . C24 Y1 C7 C6 8.42(19) . . C15 Y1 C7 C6 -102.94(19) . . C15 Y1 C7 C6 -163.30(17) 6_556 . C25 Y1 C7 C6 33.23(19) . . C8 Y1 C7 C6 -115.6(2) . . C8 Y1 C7 C6 165.2(2) 6_556 . C16 Y1 C7 C6 -87.3(2) . . C16 Y1 C7 C6 -144.9(2) 6_556 . C14 Y1 C7 C7 94.65(3) . 6_556 C11 Y1 C7 C7 78.06(5) . 6_556 C24 Y1 C7 C7 -63.01(6) 6_556 6_556 C24 Y1 C7 C7 -120.24(6) . 6_556 C15 Y1 C7 C7 128.40(8) . 6_556 C15 Y1 C7 C7 68.04(9) 6_556 6_556 C25 Y1 C7 C7 -95.43(3) . 6_556 C8 Y1 C7 C7 115.73(12) . 6_556 C8 Y1 C7 C7 36.54(8) 6_556 6_556 C16 Y1 C7 C7 144.01(13) . 6_556 C16 Y1 C7 C7 86.4(2) 6_556 6_556 C14 Y1 C7 C8 -21.08(13) . . C11 Y1 C7 C8 -37.67(12) . . C24 Y1 C7 C8 -178.74(13) 6_556 . C24 Y1 C7 C8 124.03(14) . . C15 Y1 C7 C8 12.67(15) . . C15 Y1 C7 C8 -47.69(17) 6_556 . C25 Y1 C7 C8 148.84(12) . . C8 Y1 C7 C8 -79.19(17) 6_556 . C16 Y1 C7 C8 28.28(19) . . C16 Y1 C7 C8 -29.3(3) 6_556 . C6 C7 C8 C9 4.5(3) . . C7 C7 C8 C9 -178.50(16) 6_556 . Y1 C7 C8 C9 -112.7(2) . . C6 C7 C8 C11 -177.5(2) . . C7 C7 C8 C11 -0.4(2) 6_556 . Y1 C7 C8 C11 65.33(18) . . C6 C7 C8 Y1 117.2(2) . . C7 C7 C8 Y1 -65.78(6) 6_556 . C14 Y1 C8 C9 -87.17(17) . . C11 Y1 C8 C9 -131.6(2) . . C24 Y1 C8 C9 115.16(18) 6_556 . C24 Y1 C8 C9 53.76(18) . . C15 Y1 C8 C9 -54.94(18) . . C15 Y1 C8 C9 -103.08(18) 6_556 . C25 Y1 C8 C9 70.4(2) . . C8 Y1 C8 C9 -171.25(15) 6_556 . C16 Y1 C8 C9 -48.31(19) . . C16 Y1 C8 C9 -79.7(2) 6_556 . C7 Y1 C8 C9 113.4(2) . . C14 Y1 C8 C7 159.40(13) . . C11 Y1 C8 C7 115.0(2) . . C24 Y1 C8 C7 1.73(18) 6_556 . C24 Y1 C8 C7 -59.67(14) . . C15 Y1 C8 C7 -168.37(14) . . C15 Y1 C8 C7 143.49(13) 6_556 . C25 Y1 C8 C7 -43.02(17) . . C8 Y1 C8 C7 75.32(13) 6_556 . C16 Y1 C8 C7 -161.74(13) . . C16 Y1 C8 C7 166.86(13) 6_556 . C14 Y1 C8 C11 44.38(13) . . C24 Y1 C8 C11 -113.28(16) 6_556 . C24 Y1 C8 C11 -174.69(14) . . C15 Y1 C8 C11 76.62(15) . . C15 Y1 C8 C11 28.47(16) 6_556 . C25 Y1 C8 C11 -158.03(13) . . C8 Y1 C8 C11 -39.69(14) 6_556 . C16 Y1 C8 C11 83.25(15) . . C16 Y1 C8 C11 51.85(18) 6_556 . C7 Y1 C8 C11 -115.0(2) . . C7 C8 C9 C10 -4.4(3) . . C11 C8 C9 C10 178.2(3) . . Y1 C8 C9 C10 -95.0(2) . . C8 C9 C10 C5 2.0(4) . . C6 C5 C10 C9 0.9(4) . . C1 C5 C10 C9 -176.9(2) . . C9 C8 C11 C8 178.21(18) . 6_556 C7 C8 C11 C8 0.7(3) . 6_556 Y1 C8 C11 C8 72.2(2) . 6_556 C9 C8 C11 C12 13.8(5) . . C7 C8 C11 C12 -163.8(3) . . Y1 C8 C11 C12 -92.2(3) . . C9 C8 C11 Y1 106.0(3) . . C7 C8 C11 Y1 -71.51(16) . . C14 Y1 C11 C8 -125.06(13) . . C24 Y1 C11 C8 102.19(13) 6_556 . C24 Y1 C11 C8 7.68(19) . . C15 Y1 C11 C8 -98.07(14) . . C15 Y1 C11 C8 -152.06(15) 6_556 . C25 Y1 C11 C8 54.94(13) . . C8 Y1 C11 C8 109.9(3) 6_556 . C16 Y1 C11 C8 -109.06(15) . . C16 Y1 C11 C8 -141.07(14) 6_556 . C7 Y1 C11 C8 35.85(13) . . C14 Y1 C11 C8 125.06(13) . 6_556 C24 Y1 C11 C8 -7.68(19) 6_556 6_556 C24 Y1 C11 C8 -102.20(13) . 6_556 C15 Y1 C11 C8 152.06(15) . 6_556 C15 Y1 C11 C8 98.07(14) 6_556 6_556 C25 Y1 C11 C8 -54.94(13) . 6_556 C8 Y1 C11 C8 -109.9(3) . 6_556 C16 Y1 C11 C8 141.07(14) . 6_556 C16 Y1 C11 C8 109.06(15) 6_556 6_556 C7 Y1 C11 C8 -74.02(15) . 6_556 C14 Y1 C11 C12 0 . . C24 Y1 C11 C12 -132.74(11) 6_556 . C24 Y1 C11 C12 132.74(11) . . C15 Y1 C11 C12 26.99(7) . . C15 Y1 C11 C12 -26.99(7) 6_556 . C25 Y1 C11 C12 180 . . C8 Y1 C11 C12 125.06(13) . . C8 Y1 C11 C12 -125.06(13) 6_556 . C16 Y1 C11 C12 16.01(7) . . C16 Y1 C11 C12 -16.00(7) 6_556 . C7 Y1 C11 C12 160.92(6) . . C8 C11 C12 C14 80.7(3) . . C8 C11 C12 C14 -80.7(3) 6_556 . Y1 C11 C12 C14 0 . . C8 C11 C12 C13 -39.6(4) . 6_556 C8 C11 C12 C13 159.0(3) 6_556 6_556 Y1 C11 C12 C13 -120.3(2) . 6_556 C8 C11 C12 C13 -159.0(3) . . C8 C11 C12 C13 39.6(4) 6_556 . Y1 C11 C12 C13 120.3(2) . . C13 C12 C14 C15 41.7(4) 6_556 . C13 C12 C14 C15 159.8(3) . . C11 C12 C14 C15 -79.2(3) . . C13 C12 C14 C15 -159.8(3) 6_556 6_556 C13 C12 C14 C15 -41.7(4) . 6_556 C11 C12 C14 C15 79.2(3) . 6_556 C13 C12 C14 Y1 120.95(19) 6_556 . C13 C12 C14 Y1 -120.95(19) . . C11 C12 C14 Y1 0 . . C11 Y1 C14 C15 124.00(16) . . C24 Y1 C14 C15 -108.39(16) 6_556 . C24 Y1 C14 C15 -3.6(2) . . C15 Y1 C14 C15 -112.0(3) 6_556 . C25 Y1 C14 C15 -56.00(16) . . C8 Y1 C14 C15 97.47(17) . . C8 Y1 C14 C15 150.53(18) 6_556 . C16 Y1 C14 C15 -36.64(17) . . C16 Y1 C14 C15 -75.4(2) 6_556 . C7 Y1 C14 C15 108.31(18) . . C11 Y1 C14 C15 -124.00(16) . 6_556 C24 Y1 C14 C15 3.6(2) 6_556 6_556 C24 Y1 C14 C15 108.39(16) . 6_556 C15 Y1 C14 C15 112.0(3) . 6_556 C25 Y1 C14 C15 56.00(16) . 6_556 C8 Y1 C14 C15 -150.53(18) . 6_556 C8 Y1 C14 C15 -97.47(17) 6_556 6_556 C16 Y1 C14 C15 75.4(2) . 6_556 C16 Y1 C14 C15 36.65(17) 6_556 6_556 C7 Y1 C14 C15 -139.69(17) . 6_556 C11 Y1 C14 C12 0 . . C24 Y1 C14 C12 127.61(13) 6_556 . C24 Y1 C14 C12 -127.61(13) . . C15 Y1 C14 C12 -124.00(16) . . C15 Y1 C14 C12 124.00(16) 6_556 . C25 Y1 C14 C12 180 . . C8 Y1 C14 C12 -26.53(5) . . C8 Y1 C14 C12 26.53(5) 6_556 . C16 Y1 C14 C12 -160.64(9) . . C16 Y1 C14 C12 160.64(9) 6_556 . C7 Y1 C14 C12 -15.69(5) . . C15 C14 C15 C16 0.6(4) 6_556 . C12 C14 C15 C16 162.4(3) . . Y1 C14 C15 C16 69.83(18) . . C15 C14 C15 Y1 -69.2(2) 6_556 . C12 C14 C15 Y1 92.6(3) . . C14 Y1 C15 C16 -114.3(3) . . C11 Y1 C15 C16 -159.52(18) . . C24 Y1 C15 C16 -0.7(2) 6_556 . C24 Y1 C15 C16 63.30(18) . . C15 Y1 C15 C16 -75.74(17) 6_556 . C25 Y1 C15 C16 30.25(19) . . C8 Y1 C15 C16 168.37(18) . . C8 Y1 C15 C16 -144.42(16) 6_556 . C16 Y1 C15 C16 -35.70(18) 6_556 . C7 Y1 C15 C16 161.89(16) . . C11 Y1 C15 C14 -45.18(16) . . C24 Y1 C15 C14 113.68(18) 6_556 . C24 Y1 C15 C14 177.64(16) . . C15 Y1 C15 C14 38.60(18) 6_556 . C25 Y1 C15 C14 144.59(15) . . C8 Y1 C15 C14 -77.30(17) . . C8 Y1 C15 C14 -30.08(19) 6_556 . C16 Y1 C15 C14 114.3(3) . . C16 Y1 C15 C14 78.64(19) 6_556 . C7 Y1 C15 C14 -83.78(18) . . C14 C15 C16 C16 -0.4(2) . 6_556 Y1 C15 C16 C16 66.08(7) . 6_556 C14 C15 C16 Y1 -66.5(2) . . C14 Y1 C16 C16 -77.97(7) . 6_556 C11 Y1 C16 C16 -94.82(16) . 6_556 C24 Y1 C16 C16 63.79(7) 6_556 6_556 C24 Y1 C16 C16 121.72(6) . 6_556 C15 Y1 C16 C16 -115.77(16) . 6_556 C15 Y1 C16 C16 -36.71(10) 6_556 6_556 C25 Y1 C16 C16 90.35(16) . 6_556 C8 Y1 C16 C16 -128.50(7) . 6_556 C8 Y1 C16 C16 -68.77(8) 6_556 6_556 C7 Y1 C16 C16 -143.95(12) . 6_556 C14 Y1 C16 C15 37.80(15) . . C11 Y1 C16 C15 20.95(18) . . C24 Y1 C16 C15 179.56(16) 6_556 . C24 Y1 C16 C15 -122.51(17) . . C15 Y1 C16 C15 79.1(2) 6_556 . C25 Y1 C16 C15 -153.88(16) . . C8 Y1 C16 C15 -12.73(19) . . C8 Y1 C16 C15 47.0(2) 6_556 . C16 Y1 C16 C15 115.77(16) 6_556 . C7 Y1 C16 C15 -28.2(2) . . C21 Si1 C24 C25 13.4(3) . . C23 Si1 C24 C25 134.2(3) . . C22 Si1 C24 C25 -106.0(3) . . C21 Si1 C24 Y1 -83.81(19) . . C23 Si1 C24 Y1 37.0(2) . . C22 Si1 C24 Y1 156.84(17) . . C14 Y1 C24 C25 -112.0(2) . . C11 Y1 C24 C25 152.60(17) . . C24 Y1 C24 C25 23.66(18) 6_556 . C15 Y1 C24 C25 -114.01(18) . . C15 Y1 C24 C25 -59.4(2) 6_556 . C8 Y1 C24 C25 156.86(16) . . C8 Y1 C24 C25 105.11(18) 6_556 . C16 Y1 C24 C25 -86.22(18) . . C16 Y1 C24 C25 -59.01(19) 6_556 . C7 Y1 C24 C25 130.65(17) . . C14 Y1 C24 Si1 9.6(2) . . C11 Y1 C24 Si1 -85.81(18) . . C24 Y1 C24 Si1 145.25(13) 6_556 . C15 Y1 C24 Si1 7.58(19) . . C15 Y1 C24 Si1 62.2(2) 6_556 . C25 Y1 C24 Si1 121.6(2) . . C8 Y1 C24 Si1 -81.55(16) . . C8 Y1 C24 Si1 -133.30(13) 6_556 . C16 Y1 C24 Si1 35.37(17) . . C16 Y1 C24 Si1 62.58(17) 6_556 . C7 Y1 C24 Si1 -107.76(16) . . Si1 C24 C25 C24 -179.33(19) . 6_556 Y1 C24 C25 C24 -53.4(3) . 6_556 Si1 C24 C25 Y1 -125.92(19) . . C14 Y1 C25 C24 -110.50(16) . 6_556 C11 Y1 C25 C24 69.50(16) . 6_556 C24 Y1 C25 C24 139.0(3) . 6_556 C15 Y1 C25 C24 -141.00(16) . 6_556 C15 Y1 C25 C24 -80.00(19) 6_556 6_556 C8 Y1 C25 C24 107.16(15) . 6_556 C8 Y1 C25 C24 31.8(2) 6_556 6_556 C16 Y1 C25 C24 -125.78(17) . 6_556 C16 Y1 C25 C24 -95.22(17) 6_556 6_556 C7 Y1 C25 C24 85.43(16) . 6_556 C14 Y1 C25 C24 110.50(16) . . C11 Y1 C25 C24 -69.50(16) . . C24 Y1 C25 C24 -139.0(3) 6_556 . C15 Y1 C25 C24 80.00(19) . . C15 Y1 C25 C24 141.00(16) 6_556 . C8 Y1 C25 C24 -31.8(2) . . C8 Y1 C25 C24 -107.16(15) 6_556 . C16 Y1 C25 C24 95.21(17) . . C16 Y1 C25 C24 125.78(17) 6_556 . C7 Y1 C25 C24 -53.57(17) . .