#------------------------------------------------------------------------------ #$Date: 2026-06-02 23:11:53 +0100 (Tue, 02 Jun 2026) $ #$Revision: 306165 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577332.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_1577332 loop_ _publ_author_name 'Arvidson, Jacob' 'Shaikh, Saad' 'Tanaka, Masahiro' 'Pawale, Tejal' 'Dawson, Andrew' 'Li, Xiao' 'Nesterov, Vladimir' 'Kobori, Yasuhiro' 'Das, Somnath' 'Wang, Hong' _publ_section_title ; Linearly Acenaphthylene-Fused Pentacene Exhibiting Efficient Singlet Fission ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D5SC08246C _journal_year 2026 _chemical_formula_moiety 'C54 H58 Si2' _chemical_formula_sum 'C54 H58 Si2' _chemical_formula_weight 763.18 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-11 _audit_creation_method ; Olex2 1.5-ac5-024 (compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498) ; _audit_update_record ; 2025-05-10 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 89.4420(10) _cell_angle_beta 85.3650(10) _cell_angle_gamma 79.8720(10) _cell_formula_units_Z 2 _cell_length_a 8.37650(10) _cell_length_b 14.9634(2) _cell_length_c 17.9969(2) _cell_measurement_reflns_used 22129 _cell_measurement_temperature 102(3) _cell_measurement_theta_max 79.9940 _cell_measurement_theta_min 2.5080 _cell_volume 2213.31(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 102(3) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -90.00 -14.00 0.50 3.00 -- -47.07 129.00 -9.00 152 2 \w -99.00 -21.00 0.50 3.00 -- -47.07 141.00 162.00 156 3 \w -120.00 -62.00 0.50 3.00 -- -47.07-141.00 104.00 116 4 \w -119.00 -70.00 0.50 3.00 -- -47.07-129.00 -83.00 98 5 \w 42.00 105.00 0.50 3.00 -- 47.07-141.00 104.00 126 6 \w 36.00 97.00 0.50 3.00 -- 47.07-129.00 -83.00 122 7 \w -156.00 -62.00 0.50 10.00 -- -91.75-141.00 104.00 188 8 \w -80.00 -54.00 0.50 10.00 -- -91.75 129.00 -9.00 52 9 \w -84.00 -59.00 0.50 10.00 -- -91.75 141.00 162.00 50 10 \w -141.00-116.00 0.50 10.00 -- -91.75-129.00 -83.00 50 11 \w 90.00 115.00 0.50 10.00 -- 113.25-129.00 -83.00 50 12 \w 104.00 129.00 0.50 10.00 -- 113.25 141.00 162.00 50 13 \w 93.00 124.00 0.50 10.00 -- 113.25-141.00 104.00 62 14 \w 114.00 140.00 0.50 10.00 -- 113.25 129.00 -9.00 52 15 \w -116.00 -79.00 0.50 3.00 -- -47.07-125.00 -90.00 74 16 \w -111.00 -86.00 0.50 3.00 -- -47.07 -77.00 60.00 50 17 \w -119.00 -85.00 0.50 3.00 -- -47.07 -77.00-180.00 68 18 \w -120.00 -85.00 0.50 3.00 -- -47.07 -77.00 120.00 70 19 \w -120.00 -87.00 0.50 3.00 -- -47.07 -77.00 -90.00 66 20 \w -118.00 -85.00 0.50 3.00 -- -47.07 -77.00-150.00 66 21 \w -112.00 -86.00 0.50 3.00 -- -47.07 -77.00 30.00 52 22 \w -118.00 -92.00 0.50 3.00 -- -47.07 -77.00 -30.00 52 23 \w -16.00 15.00 0.50 3.00 -- 47.07 -19.00-180.00 62 24 \w -44.00 -18.00 0.50 10.00 -- -91.75 30.00-180.00 52 25 \w -43.00 -18.00 0.50 10.00 -- -91.75 30.00 0.00 50 26 \w -163.00-123.00 0.50 10.00 -- -91.75 -53.00 -20.37 80 27 \w -115.00 -79.00 0.50 10.00 -- -91.75 -53.00 -20.37 72 28 \w 91.00 178.00 0.50 10.00 -- 113.25 77.00 0.00 174 29 \w 142.00 173.00 0.50 10.00 -- 113.25 45.00 120.00 62 30 \w 42.00 73.00 0.50 10.00 -- 113.25 -77.00 60.00 62 31 \w 65.00 96.00 0.50 10.00 -- 113.25 -94.00 150.00 62 32 \w 87.00 112.00 0.50 10.00 -- 113.25-125.00 -30.00 50 33 \w 63.00 91.00 0.50 10.00 -- 113.25 -77.00 150.00 56 34 \w 42.00 71.00 0.50 10.00 -- 113.25 -77.00 90.00 58 35 \w 52.00 77.00 0.50 10.00 -- 113.25-125.00 -30.00 50 36 \w 73.00 112.00 0.50 10.00 -- 113.25-125.00 120.00 78 37 \w 76.00 107.00 0.50 10.00 -- 113.25 -94.00 60.00 62 38 \w 140.00 178.00 0.50 10.00 -- 113.25 45.00-150.00 76 39 \w 41.00 75.00 0.50 10.00 -- 113.25 -77.00-180.00 68 40 \w 47.00 75.00 0.50 10.00 -- 113.25 -94.00 -90.00 56 41 \w 120.00 146.00 0.50 10.00 -- 113.25 45.00 60.00 52 42 \w 77.00 112.00 0.50 10.00 -- 113.25-125.00 0.00 70 43 \w 119.00 145.00 0.50 10.00 -- 113.25 61.00 120.00 52 44 \w 136.00 175.00 0.50 10.00 -- 113.25 125.00 120.00 78 45 \w 44.00 93.00 0.50 10.00 -- 113.25 -77.00-120.00 98 46 \w 42.00 67.00 0.50 10.00 -- 113.25 -94.00-180.00 50 47 \w 126.00 178.00 0.50 10.00 -- 113.25 45.00 -60.00 104 48 \w 116.00 146.00 0.50 10.00 -- 113.25 61.00 -30.00 60 49 \w 136.00 162.00 0.50 10.00 -- 113.25 61.00 150.00 52 50 \w 44.00 102.00 0.50 10.00 -- 113.25-125.00 90.00 116 51 \w 73.00 104.00 0.50 10.00 -- 113.25 -94.00-150.00 62 52 \w 70.00 111.00 0.50 10.00 -- 113.25-125.00 30.00 82 53 \w 115.00 157.00 0.50 10.00 -- 113.25 45.00 90.00 84 54 \w 117.00 160.00 0.50 10.00 -- 113.25 30.00 -30.00 86 55 \w 98.00 153.00 0.50 10.00 -- 113.25 61.00 60.00 110 56 \w 82.00 107.00 0.50 10.00 -- 113.25 -94.00-180.00 50 57 \w 80.00 106.00 0.50 10.00 -- 113.25 -94.00-120.00 52 58 \w 122.00 162.00 0.50 10.00 -- 113.25 45.00 0.00 80 59 \w 103.00 170.00 0.50 10.00 -- 113.25 15.00 -60.00 134 60 \w 48.00 74.00 0.50 10.00 -- 113.25 -94.00 60.00 52 61 \w 139.00 165.00 0.50 10.00 -- 113.25 125.00 -30.00 52 62 \w 107.00 134.00 0.50 10.00 -- 113.25 45.00-150.00 54 63 \w 106.00 137.00 0.50 10.00 -- 113.25 -80.00 98.42 62 64 \w 136.00 162.00 0.50 10.00 -- 113.25 125.00 -60.00 52 65 \w 127.00 153.00 0.50 10.00 -- 113.25 125.00 30.00 52 66 \w 43.00 101.00 0.50 10.00 -- 113.25 -80.00 98.42 116 67 \w 136.00 171.00 0.50 10.00 -- 113.25 30.00-120.00 70 68 \w 82.00 107.00 0.50 10.00 -- 113.25 -94.00 -90.00 50 69 \w 82.00 107.00 0.50 10.00 -- 113.25 -94.00 -30.00 50 70 \w 68.00 112.00 0.50 10.00 -- 113.25-125.00 -90.00 88 71 \w 102.00 132.00 0.50 10.00 -- 113.25 45.00 30.00 60 72 \w 144.00 177.00 0.50 10.00 -- 113.25 45.00 30.00 66 73 \w 44.00 81.00 0.50 10.00 -- 113.25 -77.00 -30.00 74 74 \w 52.00 90.00 0.50 10.00 -- 113.25 -81.00 141.73 76 75 \w 93.00 174.00 0.50 10.00 -- 113.25 77.00 -30.00 162 76 \w 130.00 160.00 0.50 10.00 -- 113.25 125.00 150.00 60 77 \w 43.00 93.00 0.50 10.00 -- 113.25-125.00 150.00 100 78 \w 78.00 112.00 0.50 10.00 -- 113.25-125.00 60.00 68 79 \w 111.00 137.00 0.50 10.00 -- 113.25 -81.00 141.73 52 80 \w 77.00 103.00 0.50 10.00 -- 113.25 -94.00 0.00 52 81 \w 76.00 107.00 0.50 10.00 -- 113.25 -94.00 90.00 62 82 \w 105.00 137.00 0.50 10.00 -- 113.25 45.00 -30.00 64 83 \w 106.00 131.00 0.50 10.00 -- 113.25 30.00-180.00 50 84 \w 96.00 128.00 0.50 10.00 -- 113.25 61.00 30.00 64 85 \w 41.00 96.00 0.50 10.00 -- 113.25 -77.00 -60.00 110 86 \w 119.00 154.00 0.50 10.00 -- 113.25 125.00-120.00 70 87 \w 139.00 164.00 0.50 10.00 -- 113.25 125.00 0.00 50 88 \w 138.00 163.00 0.50 10.00 -- 113.25 77.00-180.00 50 89 \w 90.00 130.00 0.50 10.00 -- 113.25 77.00 120.00 80 90 \w 94.00 138.00 0.50 10.00 -- 113.25 77.00 150.00 88 91 \w 55.00 92.00 0.50 10.00 -- 113.25 -77.00 -90.00 74 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0072360000 _diffrn_orient_matrix_UB_12 0.0759651000 _diffrn_orient_matrix_UB_13 -0.0586692000 _diffrn_orient_matrix_UB_21 -0.0392945000 _diffrn_orient_matrix_UB_22 0.0718846000 _diffrn_orient_matrix_UB_23 0.0625898000 _diffrn_orient_matrix_UB_31 0.1831239000 _diffrn_orient_matrix_UB_32 -0.0003746000 _diffrn_orient_matrix_UB_33 0.0040495000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0421 _diffrn_reflns_av_unetI/netI 0.0346 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 48900 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 80.448 _diffrn_reflns_theta_min 2.463 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.979 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59619 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic intense black' _exptl_crystal_density_diffrn 1.145 _exptl_crystal_description plate _exptl_crystal_F_000 820 _exptl_crystal_size_max 0.076 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.484 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.047 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 517 _refine_ls_number_reflns 9566 _refine_ls_number_restraints 9 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0465 _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^)+(0.0618P)^2^+0.9336P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1244 _refine_ls_wR_factor_ref 0.1282 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8623 _reflns_number_total 9566 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5sc08246c2.cif _cod_data_source_block str1354lt100kcu34mm_auto _cod_database_code 1577332 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C54 H58 Si2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.981 _shelx_estimated_absorpt_t_min 0.929 _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 2. Restrained distances C46-C47 1.54 with sigma of 0.01 C46A-C47A 1.54 with sigma of 0.01 C46A-C48A 1.54 with sigma of 0.01 C46-C47 \\sim C46A-C47A with sigma of 0.02 Si2-C46 \\sim Si2-C46A with sigma of 0.02 C47-C48 \\sim C47A-C48A with sigma of 0.04 Si2-C47 \\sim Si2-C47A with sigma of 0.04 C46-C48 \\sim C46A-C48A with sigma of 0.02 Si2-C48 \\sim Si2-C48A with sigma of 0.04 3. Uiso/Uaniso restraints and constraints Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C46A) = Uanis(C47A) = Uanis(C48A) 4. Others Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)= Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1) Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)= Sof(H48B)=Sof(H48C)=FVAR(1) 5.a Ternary CH refined with riding coordinates: C35(H35), C38(H38), C41(H41), C46(H46), C49(H49), C52(H52), C46A(H46A) 5.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C18(H18), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31) 5.c Idealised Me refined as rotating group: C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B, H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A, H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C47A(H47D,H47E,H47F), C48A(H48D,H48E,H48F) ; _shelx_res_file ; TITL str1354lt100kcu34mm_auto_a.res in P-1 str1354lt100kcu34mm_auto.res created by SHELXL-2018/3 at 08:39:02 on 11-Oct-2023 REM Old TITL str1354lt100kCu34mm_auto in P-1 REM SHELXT solution in P-1: R1 0.147, Rweak 0.005, Alpha 0.048 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C54 Si35 CELL 1.54184 8.3765 14.9634 17.9969 89.442 85.365 79.872 ZERR 2 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H Si UNIT 108 116 4 DFIX 1.54 0.01 C46 C47 SADI C46 C47 C46A C47A SADI Si2 C46 Si2 C46A SADI 0.04 C47 C48 C47A C48A SADI 0.04 Si2 C47 Si2 C47A SADI C46 C48 C46A C48A SADI 0.04 Si2 C48 Si2 C48A DFIX 1.54 0.01 C46A C47A DFIX 1.54 0.01 C46A C48A EADP C46 C47 C48 C46A C47A C48A L.S. 15 PLAN 11 SIZE 0.02 0.04 0.076 TEMP -171(3) CONF BOND $H fmap 2 acta REM REM REM WGHT 0.061800 0.933600 FVAR 2.10852 0.40774 SI1 3 0.165441 0.810777 0.400571 11.00000 0.01944 0.02211 = 0.01373 0.00157 -0.00292 -0.00204 SI2 3 0.110269 0.742140 1.052038 11.00000 0.03741 0.03580 = 0.01340 0.00163 -0.00286 -0.00079 C1 1 0.132848 0.776484 0.647433 11.00000 0.03196 0.01960 = 0.01614 0.00289 -0.00529 -0.00826 C2 1 0.280507 0.740881 0.679251 11.00000 0.03057 0.01967 = 0.01613 0.00209 -0.00444 -0.00738 C3 1 0.425557 0.707623 0.635475 11.00000 0.03343 0.02181 = 0.01471 0.00151 -0.00444 -0.00739 AFIX 43 H3 2 0.424509 0.708488 0.582726 11.00000 -1.20000 AFIX 0 C4 1 0.570002 0.673621 0.666778 11.00000 0.03179 0.02023 = 0.01608 0.00165 -0.00350 -0.00798 C5 1 0.718173 0.640660 0.622277 11.00000 0.03346 0.02237 = 0.01723 0.00214 -0.00315 -0.00790 AFIX 43 H5 2 0.719906 0.642197 0.569438 11.00000 -1.20000 AFIX 0 C6 1 0.856221 0.607202 0.655599 11.00000 0.03104 0.02021 = 0.01857 0.00135 -0.00186 -0.00799 C7 1 1.022288 0.568657 0.625083 11.00000 0.02983 0.01911 = 0.02238 0.00235 -0.00205 -0.00707 C8 1 1.099446 0.556023 0.554712 11.00000 0.03336 0.02401 = 0.02133 0.00321 -0.00185 -0.00638 AFIX 43 H8 2 1.042619 0.574912 0.512084 11.00000 -1.20000 AFIX 0 C9 1 1.265664 0.514216 0.546913 11.00000 0.03550 0.02707 = 0.02357 0.00077 0.00226 -0.00650 AFIX 43 H9 2 1.318569 0.504655 0.498210 11.00000 -1.20000 AFIX 0 C10 1 1.353306 0.486954 0.607196 11.00000 0.03044 0.02650 = 0.02881 0.00162 0.00046 -0.00377 AFIX 43 H10 2 1.464103 0.458576 0.599545 11.00000 -1.20000 AFIX 0 C11 1 1.278194 0.501219 0.680914 11.00000 0.02985 0.02368 = 0.02496 0.00239 -0.00199 -0.00561 C12 1 1.350544 0.480310 0.749058 11.00000 0.02856 0.03464 = 0.02958 0.00327 -0.00418 -0.00276 AFIX 43 H12 2 1.461621 0.452350 0.748497 11.00000 -1.20000 AFIX 0 C13 1 1.259751 0.500542 0.816115 11.00000 0.03286 0.03995 = 0.02466 0.00452 -0.00686 -0.00423 AFIX 43 H13 2 1.310821 0.486223 0.861027 11.00000 -1.20000 AFIX 0 C14 1 1.093977 0.541671 0.820719 11.00000 0.03156 0.03385 = 0.02088 0.00154 -0.00304 -0.00466 AFIX 43 H14 2 1.034683 0.554910 0.867730 11.00000 -1.20000 AFIX 0 C15 1 1.020313 0.562133 0.755476 11.00000 0.02844 0.02262 = 0.02300 0.00148 -0.00334 -0.00654 C16 1 1.113421 0.541761 0.686984 11.00000 0.02942 0.02178 = 0.02159 0.00173 -0.00181 -0.00788 C17 1 0.856005 0.603771 0.736994 11.00000 0.02984 0.02161 = 0.01919 0.00233 -0.00449 -0.00725 C18 1 0.718920 0.635850 0.780805 11.00000 0.03142 0.02605 = 0.01656 0.00266 -0.00469 -0.00718 AFIX 43 H18 2 0.720717 0.634564 0.833520 11.00000 -1.20000 AFIX 0 C19 1 0.571127 0.671743 0.747567 11.00000 0.02999 0.02320 = 0.01704 0.00267 -0.00446 -0.00751 C20 1 0.429716 0.704230 0.790842 11.00000 0.03226 0.02634 = 0.01408 0.00270 -0.00456 -0.00742 AFIX 43 H20 2 0.431274 0.702936 0.843567 11.00000 -1.20000 AFIX 0 C21 1 0.283111 0.739252 0.759438 11.00000 0.03060 0.02165 = 0.01507 0.00209 -0.00399 -0.00717 C22 1 0.140152 0.773268 0.804996 11.00000 0.03037 0.02262 = 0.01666 0.00312 -0.00431 -0.00691 C23 1 -0.006712 0.809862 0.773305 11.00000 0.02987 0.02012 = 0.01759 0.00254 -0.00457 -0.00683 C24 1 -0.148794 0.845501 0.818087 11.00000 0.03263 0.02374 = 0.01818 0.00176 -0.00358 -0.00591 AFIX 43 H24 2 -0.145419 0.845875 0.870718 11.00000 -1.20000 AFIX 0 C25 1 -0.293521 0.880073 0.787534 11.00000 0.03127 0.02213 = 0.02302 0.00087 -0.00390 -0.00642 C26 1 -0.438764 0.916682 0.832849 11.00000 0.03318 0.03198 = 0.02800 -0.00151 -0.00260 -0.00375 AFIX 43 H26 2 -0.436128 0.919070 0.885457 11.00000 -1.20000 AFIX 0 C27 1 -0.579636 0.947888 0.801543 11.00000 0.03108 0.03679 = 0.03690 -0.00283 -0.00279 -0.00043 AFIX 43 H27 2 -0.674787 0.971677 0.832379 11.00000 -1.20000 AFIX 0 C28 1 -0.586169 0.945292 0.722534 11.00000 0.03170 0.03406 = 0.03844 0.00212 -0.01077 -0.00107 AFIX 43 H28 2 -0.685820 0.967223 0.701349 11.00000 -1.20000 AFIX 0 C29 1 -0.451796 0.911890 0.677446 11.00000 0.03550 0.02739 = 0.02926 0.00370 -0.01132 -0.00545 AFIX 43 H29 2 -0.458677 0.910661 0.625046 11.00000 -1.20000 AFIX 0 C30 1 -0.299361 0.878368 0.707611 11.00000 0.03195 0.02015 = 0.02362 0.00315 -0.00681 -0.00684 C31 1 -0.159692 0.844223 0.662995 11.00000 0.03342 0.02016 = 0.01888 0.00259 -0.00716 -0.00752 AFIX 43 H31 2 -0.164272 0.843805 0.610430 11.00000 -1.20000 AFIX 0 C32 1 -0.011252 0.810143 0.693150 11.00000 0.03118 0.01861 = 0.01657 0.00313 -0.00508 -0.00754 C33 1 0.130262 0.781425 0.568202 11.00000 0.02724 0.01991 = 0.01930 0.00243 -0.00453 -0.00542 C34 1 0.131961 0.788652 0.501147 11.00000 0.02511 0.02274 = 0.01878 0.00131 -0.00526 -0.00342 C35 1 0.057505 0.929497 0.380267 11.00000 0.02622 0.02035 = 0.01755 0.00178 -0.00420 -0.00510 AFIX 13 H35 2 0.129664 0.972040 0.394526 11.00000 -1.20000 AFIX 0 C36 1 -0.106283 0.957743 0.425816 11.00000 0.02697 0.02422 = 0.02506 -0.00213 -0.00322 0.00081 AFIX 137 H36A 2 -0.184889 0.922153 0.409547 11.00000 -1.50000 H36B 2 -0.146608 1.022449 0.418170 11.00000 -1.50000 H36C 2 -0.091971 0.946668 0.478826 11.00000 -1.50000 AFIX 0 C37 1 0.037251 0.943200 0.296630 11.00000 0.03782 0.02327 = 0.01961 0.00396 -0.00689 -0.00356 AFIX 137 H37A 2 0.143473 0.927000 0.268505 11.00000 -1.50000 H37B 2 -0.008056 1.006915 0.287405 11.00000 -1.50000 H37C 2 -0.036587 0.904428 0.280620 11.00000 -1.50000 AFIX 0 C38 1 0.089895 0.722335 0.345423 11.00000 0.03004 0.02090 = 0.01647 0.00115 -0.00500 -0.00133 AFIX 13 H38 2 0.096478 0.741259 0.291978 11.00000 -1.20000 AFIX 0 C39 1 -0.088300 0.716291 0.367813 11.00000 0.03123 0.02936 = 0.04026 -0.00229 -0.00990 -0.00836 AFIX 137 H39A 2 -0.100686 0.701186 0.420833 11.00000 -1.50000 H39B 2 -0.120990 0.669017 0.338103 11.00000 -1.50000 H39C 2 -0.157186 0.774804 0.358820 11.00000 -1.50000 AFIX 0 C40 1 0.198272 0.628862 0.350041 11.00000 0.04264 0.02295 = 0.02300 0.00181 -0.00166 0.00232 AFIX 137 H40A 2 0.308733 0.632320 0.329151 11.00000 -1.50000 H40B 2 0.154160 0.584557 0.321649 11.00000 -1.50000 H40C 2 0.201197 0.609962 0.402276 11.00000 -1.50000 AFIX 0 C41 1 0.393900 0.800108 0.384296 11.00000 0.02094 0.04437 = 0.02679 0.00170 -0.00162 -0.00303 AFIX 13 H41 2 0.441838 0.736561 0.397646 11.00000 -1.20000 AFIX 0 C42 1 0.452332 0.813983 0.302722 11.00000 0.02591 0.08483 = 0.03073 0.00058 0.00457 -0.01215 AFIX 137 H42A 2 0.407151 0.773773 0.270657 11.00000 -1.50000 H42B 2 0.571420 0.799779 0.296724 11.00000 -1.50000 H42C 2 0.415765 0.877264 0.288655 11.00000 -1.50000 AFIX 0 C43 1 0.460179 0.863494 0.436132 11.00000 0.02813 0.06002 = 0.03460 0.00402 -0.00706 -0.01703 AFIX 137 H43A 2 0.421963 0.926770 0.422534 11.00000 -1.50000 H43B 2 0.579380 0.850626 0.431027 11.00000 -1.50000 H43C 2 0.421435 0.853486 0.487874 11.00000 -1.50000 AFIX 0 C44 1 0.141555 0.768422 0.884167 11.00000 0.02680 0.02914 = 0.01908 0.00149 -0.00284 -0.00272 C45 1 0.137326 0.761983 0.951366 11.00000 0.03032 0.03618 = 0.01999 0.00154 -0.00458 0.00005 PART 1 C46 1 0.204847 0.622982 1.072174 21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 13 H46 2 0.124260 0.581701 1.067722 21.00000 -1.20000 AFIX 0 C47 1 0.359622 0.589174 1.021788 21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 137 H47A 2 0.334467 0.593810 0.969499 21.00000 -1.50000 H47B 2 0.401536 0.525706 1.033498 21.00000 -1.50000 H47C 2 0.441865 0.626381 1.030139 21.00000 -1.50000 AFIX 0 C48 1 0.283537 0.607164 1.149472 21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 137 H48A 2 0.333247 0.659475 1.160947 21.00000 -1.50000 H48B 2 0.367019 0.552222 1.146360 21.00000 -1.50000 H48C 2 0.198993 0.600016 1.188900 21.00000 -1.50000 AFIX 0 PART 0 C49 1 0.179668 0.835255 1.103216 11.00000 0.05967 0.03540 = 0.01974 -0.00022 -0.00937 -0.00070 AFIX 13 H49 2 0.164570 0.822181 1.157681 11.00000 -1.20000 AFIX 0 C50 1 0.360229 0.837428 1.084818 11.00000 0.07101 0.06619 = 0.05254 -0.00341 -0.01369 -0.02801 AFIX 137 H50A 2 0.424544 0.778471 1.096516 11.00000 -1.50000 H50B 2 0.392277 0.884964 1.114465 11.00000 -1.50000 H50C 2 0.379679 0.850243 1.031671 11.00000 -1.50000 AFIX 0 C51 1 0.077687 0.928298 1.089991 11.00000 0.10978 0.03587 = 0.04265 0.00026 -0.01865 0.00827 AFIX 137 H51A 2 0.089860 0.943562 1.036997 11.00000 -1.50000 H51B 2 0.114756 0.974154 1.119621 11.00000 -1.50000 H51C 2 -0.036991 0.926877 1.104870 11.00000 -1.50000 AFIX 0 C52 1 -0.116380 0.748917 1.072422 11.00000 0.04578 0.09528 = 0.02937 -0.01010 0.00650 -0.01484 AFIX 13 H52 2 -0.166836 0.811466 1.057602 11.00000 -1.20000 AFIX 0 C53 1 -0.188794 0.685050 1.026098 11.00000 0.04841 0.13397 = 0.04118 -0.01608 0.00462 -0.03743 AFIX 137 H53A 2 -0.152386 0.691020 0.973437 11.00000 -1.50000 H53B 2 -0.307768 0.700190 1.032555 11.00000 -1.50000 H53C 2 -0.153255 0.622467 1.042220 11.00000 -1.50000 AFIX 0 C54 1 -0.167972 0.741247 1.155761 11.00000 0.05739 0.12017 = 0.03075 -0.01163 0.01340 -0.02960 AFIX 137 H54A 2 -0.121996 0.680837 1.173602 11.00000 -1.50000 H54B 2 -0.286934 0.750464 1.163202 11.00000 -1.50000 H54C 2 -0.127905 0.787545 1.183657 11.00000 -1.50000 AFIX 0 PART 2 C46A 1 0.261562 0.632607 1.068730 -21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 13 H46A 2 0.375059 0.642115 1.054068 -21.00000 -1.20000 AFIX 0 C47A 1 0.243708 0.610529 1.153617 -21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 137 H47D 2 0.286879 0.655322 1.181884 -21.00000 -1.50000 H47E 2 0.304514 0.549713 1.162498 -21.00000 -1.50000 H47F 2 0.128521 0.612690 1.169770 -21.00000 -1.50000 AFIX 0 C48A 1 0.225237 0.552483 1.025673 -21.00000 0.07169 0.03523 = 0.02832 0.00119 -0.01491 0.00245 AFIX 137 H48D 2 0.120863 0.537472 1.045613 -21.00000 -1.50000 H48E 2 0.311741 0.499955 1.030791 -21.00000 -1.50000 H48F 2 0.219710 0.568414 0.972883 -21.00000 -1.50000 AFIX 0 HKLF 4 REM str1354lt100kcu34mm_auto_a.res in P-1 REM wR2 = 0.1282, GooF = S = 1.056, Restrained GooF = 1.058 for all data REM R1 = 0.0465 for 8623 Fo > 4sig(Fo) and 0.0517 for all 9566 data REM 517 parameters refined using 9 restraints END WGHT 0.0618 0.9337 REM Highest difference peak 0.484, deepest hole -0.377, 1-sigma level 0.047 Q1 1 0.2894 0.8041 0.3970 11.00000 0.05 0.48 Q2 1 -0.0804 0.6832 1.0784 11.00000 0.05 0.46 Q3 1 -0.0117 0.7430 1.0596 11.00000 0.05 0.35 Q4 1 0.1548 0.7973 1.0777 11.00000 0.05 0.30 Q5 1 0.0907 0.8797 0.3860 11.00000 0.05 0.29 Q6 1 -0.2217 0.7602 1.0250 11.00000 0.05 0.28 Q7 1 0.1115 0.7586 0.3661 11.00000 0.05 0.28 Q8 1 0.1463 0.7555 0.9921 11.00000 0.05 0.27 Q9 1 0.3580 0.6251 1.1173 11.00000 0.05 0.26 Q10 1 0.0021 0.7233 0.3599 11.00000 0.05 0.26 Q11 1 0.1718 0.6755 1.0669 11.00000 0.05 0.26 ; _shelx_res_checksum 53226 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.772 _oxdiff_exptl_absorpt_empirical_full_min 0.627 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.16544(4) 0.81078(2) 0.40057(2) 0.01855(10) Uani 1 1 d . . . . . Si2 Si 0.11027(5) 0.74214(3) 1.05204(2) 0.02952(11) Uani 1 1 d D . . . . C1 C 0.13285(17) 0.77648(9) 0.64743(7) 0.0219(3) Uani 1 1 d . . . . . C2 C 0.28051(17) 0.74088(9) 0.67925(7) 0.0216(3) Uani 1 1 d . . . . . C3 C 0.42556(17) 0.70762(9) 0.63547(7) 0.0229(3) Uani 1 1 d . . . . . H3 H 0.424509 0.708488 0.582726 0.027 Uiso 1 1 calc R U . . . C4 C 0.57000(17) 0.67362(9) 0.66678(7) 0.0222(3) Uani 1 1 d . . . . . C5 C 0.71817(17) 0.64066(9) 0.62228(7) 0.0239(3) Uani 1 1 d . . . . . H5 H 0.719906 0.642197 0.569438 0.029 Uiso 1 1 calc R U . . . C6 C 0.85622(17) 0.60720(9) 0.65560(7) 0.0229(3) Uani 1 1 d . . . . . C7 C 1.02229(17) 0.56866(9) 0.62508(8) 0.0235(3) Uani 1 1 d . . . . . C8 C 1.09945(18) 0.55602(10) 0.55471(8) 0.0261(3) Uani 1 1 d . . . . . H8 H 1.042619 0.574912 0.512084 0.031 Uiso 1 1 calc R U . . . C9 C 1.26566(19) 0.51422(10) 0.54691(8) 0.0289(3) Uani 1 1 d . . . . . H9 H 1.318569 0.504655 0.498210 0.035 Uiso 1 1 calc R U . . . C10 C 1.35331(18) 0.48695(10) 0.60720(8) 0.0289(3) Uani 1 1 d . . . . . H10 H 1.464103 0.458576 0.599545 0.035 Uiso 1 1 calc R U . . . C11 C 1.27819(18) 0.50122(10) 0.68091(8) 0.0261(3) Uani 1 1 d . . . . . C12 C 1.35054(19) 0.48031(11) 0.74906(9) 0.0312(3) Uani 1 1 d . . . . . H12 H 1.461621 0.452350 0.748497 0.037 Uiso 1 1 calc R U . . . C13 C 1.25975(19) 0.50054(11) 0.81611(9) 0.0325(3) Uani 1 1 d . . . . . H13 H 1.310821 0.486223 0.861027 0.039 Uiso 1 1 calc R U . . . C14 C 1.09398(18) 0.54167(11) 0.82072(8) 0.0289(3) Uani 1 1 d . . . . . H14 H 1.034683 0.554910 0.867730 0.035 Uiso 1 1 calc R U . . . C15 C 1.02031(17) 0.56213(9) 0.75548(8) 0.0244(3) Uani 1 1 d . . . . . C16 C 1.11342(17) 0.54176(9) 0.68698(8) 0.0239(3) Uani 1 1 d . . . . . C17 C 0.85600(17) 0.60377(9) 0.73699(7) 0.0231(3) Uani 1 1 d . . . . . C18 C 0.71892(17) 0.63585(9) 0.78081(7) 0.0243(3) Uani 1 1 d . . . . . H18 H 0.720717 0.634564 0.833520 0.029 Uiso 1 1 calc R U . . . C19 C 0.57113(17) 0.67174(9) 0.74757(7) 0.0229(3) Uani 1 1 d . . . . . C20 C 0.42972(17) 0.70423(9) 0.79084(7) 0.0238(3) Uani 1 1 d . . . . . H20 H 0.431274 0.702936 0.843567 0.029 Uiso 1 1 calc R U . . . C21 C 0.28311(17) 0.73925(9) 0.75944(7) 0.0220(3) Uani 1 1 d . . . . . C22 C 0.14015(17) 0.77327(9) 0.80500(7) 0.0228(3) Uani 1 1 d . . . . . C23 C -0.00671(17) 0.80986(9) 0.77331(7) 0.0221(3) Uani 1 1 d . . . . . C24 C -0.14879(17) 0.84550(9) 0.81809(8) 0.0247(3) Uani 1 1 d . . . . . H24 H -0.145419 0.845875 0.870718 0.030 Uiso 1 1 calc R U . . . C25 C -0.29352(18) 0.88007(9) 0.78753(8) 0.0252(3) Uani 1 1 d . . . . . C26 C -0.43876(19) 0.91668(11) 0.83285(9) 0.0313(3) Uani 1 1 d . . . . . H26 H -0.436128 0.919070 0.885457 0.038 Uiso 1 1 calc R U . . . C27 C -0.5796(2) 0.94789(12) 0.80154(10) 0.0356(3) Uani 1 1 d . . . . . H27 H -0.674787 0.971677 0.832379 0.043 Uiso 1 1 calc R U . . . C28 C -0.5862(2) 0.94529(11) 0.72253(10) 0.0349(3) Uani 1 1 d . . . . . H28 H -0.685820 0.967223 0.701349 0.042 Uiso 1 1 calc R U . . . C29 C -0.45180(19) 0.91189(10) 0.67745(9) 0.0303(3) Uani 1 1 d . . . . . H29 H -0.458677 0.910661 0.625046 0.036 Uiso 1 1 calc R U . . . C30 C -0.29936(18) 0.87837(9) 0.70761(8) 0.0247(3) Uani 1 1 d . . . . . C31 C -0.15969(17) 0.84422(9) 0.66299(8) 0.0235(3) Uani 1 1 d . . . . . H31 H -0.164272 0.843805 0.610430 0.028 Uiso 1 1 calc R U . . . C32 C -0.01125(17) 0.81014(9) 0.69315(7) 0.0216(3) Uani 1 1 d . . . . . C33 C 0.13026(16) 0.78143(9) 0.56820(7) 0.0219(3) Uani 1 1 d . . . . . C34 C 0.13196(16) 0.78865(9) 0.50115(7) 0.0221(3) Uani 1 1 d . . . . . C35 C 0.05751(16) 0.92950(9) 0.38027(7) 0.0211(3) Uani 1 1 d . . . . . H35 H 0.129664 0.972040 0.394526 0.025 Uiso 1 1 calc R U . . . C36 C -0.10628(17) 0.95774(10) 0.42582(8) 0.0260(3) Uani 1 1 d . . . . . H36A H -0.184889 0.922153 0.409547 0.039 Uiso 1 1 calc R U . . . H36B H -0.146608 1.022449 0.418170 0.039 Uiso 1 1 calc R U . . . H36C H -0.091971 0.946668 0.478826 0.039 Uiso 1 1 calc R U . . . C37 C 0.03725(19) 0.94320(10) 0.29663(8) 0.0269(3) Uani 1 1 d . . . . . H37A H 0.143473 0.927000 0.268505 0.040 Uiso 1 1 calc R U . . . H37B H -0.008056 1.006915 0.287405 0.040 Uiso 1 1 calc R U . . . H37C H -0.036587 0.904428 0.280620 0.040 Uiso 1 1 calc R U . . . C38 C 0.08990(17) 0.72234(9) 0.34542(7) 0.0227(3) Uani 1 1 d . . . . . H38 H 0.096478 0.741259 0.291978 0.027 Uiso 1 1 calc R U . . . C39 C -0.08830(19) 0.71629(11) 0.36781(10) 0.0328(3) Uani 1 1 d . . . . . H39A H -0.100686 0.701186 0.420833 0.049 Uiso 1 1 calc R U . . . H39B H -0.120990 0.669017 0.338103 0.049 Uiso 1 1 calc R U . . . H39C H -0.157186 0.774804 0.358820 0.049 Uiso 1 1 calc R U . . . C40 C 0.1983(2) 0.62886(10) 0.35004(8) 0.0306(3) Uani 1 1 d . . . . . H40A H 0.308733 0.632320 0.329151 0.046 Uiso 1 1 calc R U . . . H40B H 0.154160 0.584557 0.321649 0.046 Uiso 1 1 calc R U . . . H40C H 0.201197 0.609962 0.402276 0.046 Uiso 1 1 calc R U . . . C41 C 0.39390(17) 0.80011(12) 0.38430(8) 0.0311(3) Uani 1 1 d . . . . . H41 H 0.441838 0.736561 0.397646 0.037 Uiso 1 1 calc R U . . . C42 C 0.4523(2) 0.81398(17) 0.30272(10) 0.0472(5) Uani 1 1 d . . . . . H42A H 0.407151 0.773773 0.270657 0.071 Uiso 1 1 calc R U . . . H42B H 0.571420 0.799779 0.296724 0.071 Uiso 1 1 calc R U . . . H42C H 0.415765 0.877264 0.288655 0.071 Uiso 1 1 calc R U . . . C43 C 0.4602(2) 0.86349(14) 0.43613(10) 0.0396(4) Uani 1 1 d . . . . . H43A H 0.421963 0.926770 0.422534 0.059 Uiso 1 1 calc R U . . . H43B H 0.579380 0.850626 0.431027 0.059 Uiso 1 1 calc R U . . . H43C H 0.421435 0.853486 0.487874 0.059 Uiso 1 1 calc R U . . . C44 C 0.14156(17) 0.76842(10) 0.88417(8) 0.0252(3) Uani 1 1 d . . . . . C45 C 0.13733(18) 0.76198(11) 0.95137(8) 0.0294(3) Uani 1 1 d . . . . . C46 C 0.2048(7) 0.6230(4) 1.0722(3) 0.0459(5) Uani 0.408(3) 1 d D . P A 1 H46 H 0.124260 0.581701 1.067722 0.055 Uiso 0.408(3) 1 calc R U P A 1 C47 C 0.3596(6) 0.5892(3) 1.0218(2) 0.0459(5) Uani 0.408(3) 1 d D . P A 1 H47A H 0.334467 0.593810 0.969499 0.069 Uiso 0.408(3) 1 calc R U P A 1 H47B H 0.401536 0.525706 1.033498 0.069 Uiso 0.408(3) 1 calc R U P A 1 H47C H 0.441865 0.626381 1.030139 0.069 Uiso 0.408(3) 1 calc R U P A 1 C48 C 0.2835(9) 0.6072(6) 1.1495(4) 0.0459(5) Uani 0.408(3) 1 d D . P A 1 H48A H 0.333247 0.659475 1.160947 0.069 Uiso 0.408(3) 1 calc R U P A 1 H48B H 0.367019 0.552222 1.146360 0.069 Uiso 0.408(3) 1 calc R U P A 1 H48C H 0.198993 0.600016 1.188900 0.069 Uiso 0.408(3) 1 calc R U P A 1 C49 C 0.1797(2) 0.83525(12) 1.10322(9) 0.0389(4) Uani 1 1 d . . . . . H49 H 0.164570 0.822181 1.157681 0.047 Uiso 1 1 calc R U . . . C50 C 0.3602(3) 0.83743(17) 1.08482(13) 0.0608(6) Uani 1 1 d . . . . . H50A H 0.424544 0.778471 1.096516 0.091 Uiso 1 1 calc R U . . . H50B H 0.392277 0.884964 1.114465 0.091 Uiso 1 1 calc R U . . . H50C H 0.379679 0.850243 1.031671 0.091 Uiso 1 1 calc R U . . . C51 C 0.0777(4) 0.92830(14) 1.08999(12) 0.0646(7) Uani 1 1 d . . . . . H51A H 0.089860 0.943562 1.036997 0.097 Uiso 1 1 calc R U . . . H51B H 0.114756 0.974154 1.119621 0.097 Uiso 1 1 calc R U . . . H51C H -0.036991 0.926877 1.104870 0.097 Uiso 1 1 calc R U . . . C52 C -0.1164(3) 0.74892(19) 1.07242(11) 0.0570(6) Uani 1 1 d . . . . . H52 H -0.166836 0.811466 1.057602 0.068 Uiso 1 1 calc R U . . . C53 C -0.1888(3) 0.6851(2) 1.02610(13) 0.0723(8) Uani 1 1 d . . . . . H53A H -0.152386 0.691020 0.973437 0.108 Uiso 1 1 calc R U . . . H53B H -0.307768 0.700190 1.032555 0.108 Uiso 1 1 calc R U . . . H53C H -0.153255 0.622467 1.042220 0.108 Uiso 1 1 calc R U . . . C54 C -0.1680(3) 0.7412(2) 1.15576(12) 0.0686(7) Uani 1 1 d . . . . . H54A H -0.121996 0.680837 1.173602 0.103 Uiso 1 1 calc R U . . . H54B H -0.286934 0.750464 1.163202 0.103 Uiso 1 1 calc R U . . . H54C H -0.127905 0.787545 1.183657 0.103 Uiso 1 1 calc R U . . . C46A C 0.2616(5) 0.6326(2) 1.06873(19) 0.0459(5) Uani 0.592(3) 1 d D . P A 2 H46A H 0.375059 0.642115 1.054068 0.055 Uiso 0.592(3) 1 calc R U P A 2 C47A C 0.2437(6) 0.6105(4) 1.1536(2) 0.0459(5) Uani 0.592(3) 1 d D . P A 2 H47D H 0.286879 0.655322 1.181884 0.069 Uiso 0.592(3) 1 calc R U P A 2 H47E H 0.304514 0.549713 1.162498 0.069 Uiso 0.592(3) 1 calc R U P A 2 H47F H 0.128521 0.612690 1.169770 0.069 Uiso 0.592(3) 1 calc R U P A 2 C48A C 0.2252(5) 0.5525(2) 1.02567(16) 0.0459(5) Uani 0.592(3) 1 d D . P A 2 H48D H 0.120863 0.537472 1.045613 0.069 Uiso 0.592(3) 1 calc R U P A 2 H48E H 0.311741 0.499955 1.030791 0.069 Uiso 0.592(3) 1 calc R U P A 2 H48F H 0.219710 0.568414 0.972883 0.069 Uiso 0.592(3) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.01944(17) 0.02211(18) 0.01373(17) 0.00157(12) -0.00292(12) -0.00204(12) Si2 0.0374(2) 0.0358(2) 0.01340(18) 0.00163(15) -0.00286(15) -0.00079(17) C1 0.0320(7) 0.0196(6) 0.0161(6) 0.0029(5) -0.0053(5) -0.0083(5) C2 0.0306(7) 0.0197(6) 0.0161(6) 0.0021(5) -0.0044(5) -0.0074(5) C3 0.0334(7) 0.0218(6) 0.0147(6) 0.0015(5) -0.0044(5) -0.0074(5) C4 0.0318(7) 0.0202(6) 0.0161(6) 0.0016(5) -0.0035(5) -0.0080(5) C5 0.0335(7) 0.0224(6) 0.0172(6) 0.0021(5) -0.0032(5) -0.0079(5) C6 0.0310(7) 0.0202(6) 0.0186(6) 0.0014(5) -0.0019(5) -0.0080(5) C7 0.0298(7) 0.0191(6) 0.0224(6) 0.0024(5) -0.0021(5) -0.0071(5) C8 0.0334(7) 0.0240(7) 0.0213(7) 0.0032(5) -0.0018(5) -0.0064(5) C9 0.0355(7) 0.0271(7) 0.0236(7) 0.0008(5) 0.0023(6) -0.0065(6) C10 0.0304(7) 0.0265(7) 0.0288(7) 0.0016(6) 0.0005(6) -0.0038(5) C11 0.0299(7) 0.0237(7) 0.0250(7) 0.0024(5) -0.0020(5) -0.0056(5) C12 0.0286(7) 0.0346(8) 0.0296(8) 0.0033(6) -0.0042(6) -0.0028(6) C13 0.0329(8) 0.0400(8) 0.0247(7) 0.0045(6) -0.0069(6) -0.0042(6) C14 0.0316(7) 0.0339(8) 0.0209(7) 0.0015(6) -0.0030(5) -0.0047(6) C15 0.0284(7) 0.0226(6) 0.0230(7) 0.0015(5) -0.0033(5) -0.0065(5) C16 0.0294(7) 0.0218(6) 0.0216(6) 0.0017(5) -0.0018(5) -0.0079(5) C17 0.0298(7) 0.0216(6) 0.0192(6) 0.0023(5) -0.0045(5) -0.0072(5) C18 0.0314(7) 0.0261(7) 0.0166(6) 0.0027(5) -0.0047(5) -0.0072(5) C19 0.0300(7) 0.0232(6) 0.0170(6) 0.0027(5) -0.0045(5) -0.0075(5) C20 0.0323(7) 0.0263(7) 0.0141(6) 0.0027(5) -0.0046(5) -0.0074(5) C21 0.0306(7) 0.0217(6) 0.0151(6) 0.0021(5) -0.0040(5) -0.0072(5) C22 0.0304(7) 0.0226(6) 0.0167(6) 0.0031(5) -0.0043(5) -0.0069(5) C23 0.0299(7) 0.0201(6) 0.0176(6) 0.0025(5) -0.0046(5) -0.0068(5) C24 0.0326(7) 0.0237(7) 0.0182(6) 0.0018(5) -0.0036(5) -0.0059(5) C25 0.0313(7) 0.0221(6) 0.0230(7) 0.0009(5) -0.0039(5) -0.0064(5) C26 0.0332(8) 0.0320(8) 0.0280(7) -0.0015(6) -0.0026(6) -0.0037(6) C27 0.0311(8) 0.0368(8) 0.0369(9) -0.0028(7) -0.0028(6) -0.0004(6) C28 0.0317(8) 0.0341(8) 0.0384(9) 0.0021(7) -0.0108(6) -0.0011(6) C29 0.0355(8) 0.0274(7) 0.0293(7) 0.0037(6) -0.0113(6) -0.0055(6) C30 0.0319(7) 0.0201(6) 0.0236(7) 0.0032(5) -0.0068(5) -0.0068(5) C31 0.0334(7) 0.0202(6) 0.0189(6) 0.0026(5) -0.0072(5) -0.0075(5) C32 0.0312(7) 0.0186(6) 0.0166(6) 0.0031(5) -0.0051(5) -0.0075(5) C33 0.0272(6) 0.0199(6) 0.0193(6) 0.0024(5) -0.0045(5) -0.0054(5) C34 0.0251(6) 0.0227(6) 0.0188(6) 0.0013(5) -0.0053(5) -0.0034(5) C35 0.0262(6) 0.0203(6) 0.0175(6) 0.0018(5) -0.0042(5) -0.0051(5) C36 0.0270(7) 0.0242(7) 0.0251(7) -0.0021(5) -0.0032(5) 0.0008(5) C37 0.0378(8) 0.0233(7) 0.0196(6) 0.0040(5) -0.0069(5) -0.0036(6) C38 0.0300(7) 0.0209(6) 0.0165(6) 0.0011(5) -0.0050(5) -0.0013(5) C39 0.0312(7) 0.0294(7) 0.0403(9) -0.0023(6) -0.0099(6) -0.0084(6) C40 0.0426(8) 0.0230(7) 0.0230(7) 0.0018(5) -0.0017(6) 0.0023(6) C41 0.0209(6) 0.0444(9) 0.0268(7) 0.0017(6) -0.0016(5) -0.0030(6) C42 0.0259(8) 0.0848(15) 0.0307(9) 0.0006(9) 0.0046(6) -0.0121(8) C43 0.0281(7) 0.0600(11) 0.0346(8) 0.0040(8) -0.0071(6) -0.0170(7) C44 0.0268(7) 0.0291(7) 0.0191(7) 0.0015(5) -0.0028(5) -0.0027(5) C45 0.0303(7) 0.0362(8) 0.0200(7) 0.0015(6) -0.0046(5) 0.0001(6) C46 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) C47 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) C48 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) C49 0.0597(11) 0.0354(8) 0.0197(7) -0.0002(6) -0.0094(7) -0.0007(7) C50 0.0710(14) 0.0662(14) 0.0525(13) -0.0034(11) -0.0137(11) -0.0280(12) C51 0.110(2) 0.0359(10) 0.0427(11) 0.0003(8) -0.0186(12) 0.0083(11) C52 0.0458(11) 0.0953(18) 0.0294(9) -0.0101(10) 0.0065(8) -0.0148(11) C53 0.0484(12) 0.134(3) 0.0412(11) -0.0161(13) 0.0046(9) -0.0374(14) C54 0.0574(13) 0.120(2) 0.0307(10) -0.0116(12) 0.0134(9) -0.0296(14) C46A 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) C47A 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) C48A 0.0717(15) 0.0352(7) 0.0283(6) 0.0012(5) -0.0149(8) 0.0025(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.2541 0.3302 '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 C34 Si1 C35 108.75(6) . . ? C34 Si1 C38 109.63(6) . . ? C34 Si1 C41 103.81(6) . . ? C38 Si1 C35 111.78(6) . . ? C38 Si1 C41 110.85(7) . . ? C41 Si1 C35 111.69(7) . . ? C45 Si2 C46 108.98(17) . . ? C45 Si2 C49 109.10(8) . . ? C45 Si2 C52 104.63(8) . . ? C45 Si2 C46A 104.64(12) . . ? C46 Si2 C49 117.45(18) . . ? C46 Si2 C52 106.2(2) . . ? C49 Si2 C52 109.73(10) . . ? C49 Si2 C46A 106.55(13) . . ? C52 Si2 C46A 121.62(16) . . ? C2 C1 C32 121.08(12) . . ? C2 C1 C33 119.52(12) . . ? C32 C1 C33 119.37(12) . . ? C1 C2 C21 119.04(13) . . ? C3 C2 C1 122.44(12) . . ? C3 C2 C21 118.52(12) . . ? C2 C3 H3 118.9 . . ? C4 C3 C2 122.26(12) . . ? C4 C3 H3 118.9 . . ? C3 C4 C5 122.33(12) . . ? C3 C4 C19 118.80(12) . . ? C5 C4 C19 118.87(12) . . ? C4 C5 H5 119.9 . . ? C6 C5 C4 120.11(12) . . ? C6 C5 H5 119.9 . . ? C5 C6 C7 132.11(13) . . ? C5 C6 C17 120.82(13) . . ? C17 C6 C7 107.06(12) . . ? C8 C7 C6 134.93(13) . . ? C8 C7 C16 118.54(13) . . ? C16 C7 C6 106.53(12) . . ? C7 C8 H8 120.6 . . ? C7 C8 C9 118.72(13) . . ? C9 C8 H8 120.6 . . ? C8 C9 H9 118.7 . . ? C10 C9 C8 122.57(14) . . ? C10 C9 H9 118.7 . . ? C9 C10 H10 119.9 . . ? C9 C10 C11 120.12(14) . . ? C11 C10 H10 119.9 . . ? C12 C11 C10 127.78(14) . . ? C16 C11 C10 116.11(13) . . ? C16 C11 C12 116.11(13) . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 120.09(14) . . ? C13 C12 H12 120.0 . . ? C12 C13 H13 118.7 . . ? C12 C13 C14 122.70(14) . . ? C14 C13 H13 118.7 . . ? C13 C14 H14 120.8 . . ? C15 C14 C13 118.46(14) . . ? C15 C14 H14 120.8 . . ? C14 C15 C16 118.78(13) . . ? C14 C15 C17 134.85(14) . . ? C16 C15 C17 106.37(12) . . ? C11 C16 C7 123.91(13) . . ? C11 C16 C15 123.86(13) . . ? C15 C16 C7 112.22(13) . . ? C6 C17 C15 107.80(12) . . ? C18 C17 C6 120.67(12) . . ? C18 C17 C15 131.54(13) . . ? C17 C18 H18 120.0 . . ? C17 C18 C19 120.01(12) . . ? C19 C18 H18 120.0 . . ? C18 C19 C4 119.50(13) . . ? C20 C19 C4 119.32(12) . . ? C20 C19 C18 121.19(12) . . ? C19 C20 H20 118.9 . . ? C19 C20 C21 122.15(12) . . ? C21 C20 H20 118.9 . . ? C20 C21 C2 118.95(13) . . ? C20 C21 C22 121.09(12) . . ? C22 C21 C2 119.96(12) . . ? C21 C22 C23 121.05(12) . . ? C21 C22 C44 119.80(12) . . ? C23 C22 C44 119.12(13) . . ? C22 C23 C32 119.35(13) . . ? C24 C23 C22 121.51(12) . . ? C24 C23 C32 119.13(12) . . ? C23 C24 H24 119.1 . . ? C25 C24 C23 121.83(13) . . ? C25 C24 H24 119.1 . . ? C24 C25 C26 122.13(13) . . ? C24 C25 C30 119.12(13) . . ? C26 C25 C30 118.75(13) . . ? C25 C26 H26 119.6 . . ? C27 C26 C25 120.83(15) . . ? C27 C26 H26 119.6 . . ? C26 C27 H27 119.7 . . ? C26 C27 C28 120.51(15) . . ? C28 C27 H27 119.7 . . ? C27 C28 H28 119.6 . . ? C29 C28 C27 120.75(14) . . ? C29 C28 H28 119.6 . . ? C28 C29 H29 119.5 . . ? C28 C29 C30 121.04(14) . . ? C30 C29 H29 119.5 . . ? C29 C30 C25 118.10(13) . . ? C31 C30 C25 119.47(13) . . ? C31 C30 C29 122.42(13) . . ? C30 C31 H31 119.0 . . ? C30 C31 C32 122.04(13) . . ? C32 C31 H31 119.0 . . ? C1 C32 C23 119.49(12) . . ? C31 C32 C1 122.14(12) . . ? C31 C32 C23 118.38(13) . . ? C34 C33 C1 177.13(14) . . ? C33 C34 Si1 169.59(12) . . ? Si1 C35 H35 106.7 . . ? C36 C35 Si1 114.17(9) . . ? C36 C35 H35 106.7 . . ? C36 C35 C37 110.50(11) . . ? C37 C35 Si1 111.60(9) . . ? C37 C35 H35 106.7 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? Si1 C38 H38 107.1 . . ? C39 C38 Si1 112.72(10) . . ? C39 C38 H38 107.1 . . ? C39 C38 C40 110.65(12) . . ? C40 C38 Si1 111.79(10) . . ? C40 C38 H38 107.1 . . ? C38 C39 H39A 109.5 . . ? C38 C39 H39B 109.5 . . ? C38 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C38 C40 H40A 109.5 . . ? C38 C40 H40B 109.5 . . ? C38 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? Si1 C41 H41 106.9 . . ? C42 C41 Si1 113.42(11) . . ? C42 C41 H41 106.9 . . ? C42 C41 C43 110.86(14) . . ? C43 C41 Si1 111.56(11) . . ? C43 C41 H41 106.9 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C45 C44 C22 177.07(16) . . ? C44 C45 Si2 172.16(14) . . ? Si2 C46 H46 110.0 . . ? C47 C46 Si2 113.0(4) . . ? C47 C46 H46 110.0 . . ? C47 C46 C48 97.3(5) . . ? C48 C46 Si2 115.9(5) . . ? C48 C46 H46 110.0 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47B 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Si2 C49 H49 107.2 . . ? C50 C49 Si2 112.26(13) . . ? C50 C49 H49 107.2 . . ? C51 C49 Si2 112.38(14) . . ? C51 C49 H49 107.2 . . ? C51 C49 C50 110.40(19) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50B 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? Si2 C52 H52 105.7 . . ? C53 C52 Si2 114.07(15) . . ? C53 C52 H52 105.7 . . ? C53 C52 C54 111.5(2) . . ? C54 C52 Si2 113.30(15) . . ? C54 C52 H52 105.7 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? Si2 C46A H46A 109.8 . . ? C47A C46A Si2 107.6(3) . . ? C47A C46A H46A 109.8 . . ? C48A C46A Si2 111.8(2) . . ? C48A C46A H46A 109.8 . . ? C48A C46A C47A 108.1(4) . . ? C46A C47A H47D 109.5 . . ? C46A C47A H47E 109.5 . . ? C46A C47A H47F 109.5 . . ? H47D C47A H47E 109.5 . . ? H47D C47A H47F 109.5 . . ? H47E C47A H47F 109.5 . . ? C46A C48A H48D 109.5 . . ? C46A C48A H48E 109.5 . . ? C46A C48A H48F 109.5 . . ? H48D C48A H48E 109.5 . . ? H48D C48A H48F 109.5 . . ? H48E C48A H48F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C34 1.8449(14) . ? Si1 C35 1.8928(13) . ? Si1 C38 1.8864(14) . ? Si1 C41 1.8911(15) . ? Si2 C45 1.8355(15) . ? Si2 C46 1.864(5) . ? Si2 C49 1.8772(18) . ? Si2 C52 1.889(2) . ? Si2 C46A 1.925(4) . ? C1 C2 1.4207(19) . ? C1 C32 1.422(2) . ? C1 C33 1.4288(18) . ? C2 C3 1.409(2) . ? C2 C21 1.4449(18) . ? C3 H3 0.9500 . ? C3 C4 1.3886(19) . ? C4 C5 1.434(2) . ? C4 C19 1.4547(18) . ? C5 H5 0.9500 . ? C5 C6 1.360(2) . ? C6 C7 1.473(2) . ? C6 C17 1.4651(18) . ? C7 C8 1.374(2) . ? C7 C16 1.4165(19) . ? C8 H8 0.9500 . ? C8 C9 1.419(2) . ? C9 H9 0.9500 . ? C9 C10 1.377(2) . ? C10 H10 0.9500 . ? C10 C11 1.423(2) . ? C11 C12 1.420(2) . ? C11 C16 1.403(2) . ? C12 H12 0.9500 . ? C12 C13 1.380(2) . ? C13 H13 0.9500 . ? C13 C14 1.413(2) . ? C14 H14 0.9500 . ? C14 C15 1.3772(19) . ? C15 C16 1.410(2) . ? C15 C17 1.4702(19) . ? C17 C18 1.356(2) . ? C18 H18 0.9500 . ? C18 C19 1.4347(19) . ? C19 C20 1.379(2) . ? C20 H20 0.9500 . ? C20 C21 1.408(2) . ? C21 C22 1.414(2) . ? C22 C23 1.4174(19) . ? C22 C44 1.4269(18) . ? C23 C24 1.407(2) . ? C23 C32 1.4461(18) . ? C24 H24 0.9500 . ? C24 C25 1.386(2) . ? C25 C26 1.435(2) . ? C25 C30 1.4438(19) . ? C26 H26 0.9500 . ? C26 C27 1.355(2) . ? C27 H27 0.9500 . ? C27 C28 1.429(2) . ? C28 H28 0.9500 . ? C28 C29 1.356(2) . ? C29 H29 0.9500 . ? C29 C30 1.435(2) . ? C30 C31 1.386(2) . ? C31 H31 0.9500 . ? C31 C32 1.4076(19) . ? C33 C34 1.2097(19) . ? C35 H35 1.0000 . ? C35 C36 1.5343(19) . ? C35 C37 1.5361(18) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38 1.0000 . ? C38 C39 1.532(2) . ? C38 C40 1.5332(19) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41 1.0000 . ? C41 C42 1.533(2) . ? C41 C43 1.538(2) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.210(2) . ? C46 H46 1.0000 . ? C46 C47 1.532(6) . ? C46 C48 1.585(9) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49 1.0000 . ? C49 C50 1.528(3) . ? C49 C51 1.527(3) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52 1.0000 . ? C52 C53 1.509(3) . ? C52 C54 1.536(3) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C46A H46A 1.0000 . ? C46A C47A 1.561(6) . ? C46A C48A 1.522(4) . ? C47A H47D 0.9800 . ? C47A H47E 0.9800 . ? C47A H47F 0.9800 . ? C48A H48D 0.9800 . ? C48A H48E 0.9800 . ? C48A H48F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 C2 C3 C4 179.41(12) . . . . ? C1 C2 C21 C20 -179.78(12) . . . . ? C1 C2 C21 C22 -0.34(19) . . . . ? C2 C1 C32 C23 1.28(19) . . . . ? C2 C1 C32 C31 -178.82(12) . . . . ? C2 C3 C4 C5 -179.30(12) . . . . ? C2 C3 C4 C19 0.4(2) . . . . ? C2 C21 C22 C23 -0.5(2) . . . . ? C2 C21 C22 C44 177.64(12) . . . . ? C3 C2 C21 C20 -0.30(19) . . . . ? C3 C2 C21 C22 179.14(12) . . . . ? C3 C4 C5 C6 -179.38(13) . . . . ? C3 C4 C19 C18 179.28(12) . . . . ? C3 C4 C19 C20 -0.47(19) . . . . ? C4 C5 C6 C7 179.32(13) . . . . ? C4 C5 C6 C17 0.3(2) . . . . ? C4 C19 C20 C21 0.1(2) . . . . ? C5 C4 C19 C18 -0.97(19) . . . . ? C5 C4 C19 C20 179.27(12) . . . . ? C5 C6 C7 C8 3.4(3) . . . . ? C5 C6 C7 C16 -177.64(14) . . . . ? C5 C6 C17 C15 178.38(12) . . . . ? C5 C6 C17 C18 -1.5(2) . . . . ? C6 C7 C8 C9 -179.28(14) . . . . ? C6 C7 C16 C11 179.62(13) . . . . ? C6 C7 C16 C15 -1.59(16) . . . . ? C6 C17 C18 C19 1.4(2) . . . . ? C7 C6 C17 C15 -0.84(14) . . . . ? C7 C6 C17 C18 179.25(12) . . . . ? C7 C8 C9 C10 -0.9(2) . . . . ? C8 C7 C16 C11 -1.2(2) . . . . ? C8 C7 C16 C15 177.60(12) . . . . ? C8 C9 C10 C11 -0.7(2) . . . . ? C9 C10 C11 C12 -177.85(15) . . . . ? C9 C10 C11 C16 1.3(2) . . . . ? C10 C11 C12 C13 178.71(15) . . . . ? C10 C11 C16 C7 -0.4(2) . . . . ? C10 C11 C16 C15 -179.06(13) . . . . ? C11 C12 C13 C14 0.3(3) . . . . ? C12 C11 C16 C7 178.87(13) . . . . ? C12 C11 C16 C15 0.2(2) . . . . ? C12 C13 C14 C15 0.1(2) . . . . ? C13 C14 C15 C16 -0.4(2) . . . . ? C13 C14 C15 C17 -179.90(15) . . . . ? C14 C15 C16 C7 -178.57(13) . . . . ? C14 C15 C16 C11 0.2(2) . . . . ? C14 C15 C17 C6 179.45(16) . . . . ? C14 C15 C17 C18 -0.6(3) . . . . ? C15 C17 C18 C19 -178.46(13) . . . . ? C16 C7 C8 C9 1.8(2) . . . . ? C16 C11 C12 C13 -0.5(2) . . . . ? C16 C15 C17 C6 -0.10(15) . . . . ? C16 C15 C17 C18 179.80(14) . . . . ? C17 C6 C7 C8 -177.55(15) . . . . ? C17 C6 C7 C16 1.45(14) . . . . ? C17 C15 C16 C7 1.07(16) . . . . ? C17 C15 C16 C11 179.85(13) . . . . ? C17 C18 C19 C4 -0.2(2) . . . . ? C17 C18 C19 C20 179.55(13) . . . . ? C18 C19 C20 C21 -179.62(13) . . . . ? C19 C4 C5 C6 0.88(19) . . . . ? C19 C20 C21 C2 0.3(2) . . . . ? C19 C20 C21 C22 -179.17(13) . . . . ? C20 C21 C22 C23 178.97(13) . . . . ? C20 C21 C22 C44 -2.9(2) . . . . ? C21 C2 C3 C4 -0.1(2) . . . . ? C21 C22 C23 C24 -178.74(12) . . . . ? C21 C22 C23 C32 1.7(2) . . . . ? C22 C23 C24 C25 -178.95(13) . . . . ? C22 C23 C32 C1 -2.05(19) . . . . ? C22 C23 C32 C31 178.05(12) . . . . ? C23 C24 C25 C26 -179.87(13) . . . . ? C23 C24 C25 C30 0.9(2) . . . . ? C24 C23 C32 C1 178.34(12) . . . . ? C24 C23 C32 C31 -1.57(19) . . . . ? C24 C25 C26 C27 -178.29(15) . . . . ? C24 C25 C30 C29 178.06(13) . . . . ? C24 C25 C30 C31 -1.5(2) . . . . ? C25 C26 C27 C28 -0.3(3) . . . . ? C25 C30 C31 C32 0.5(2) . . . . ? C26 C25 C30 C29 -1.2(2) . . . . ? C26 C25 C30 C31 179.24(13) . . . . ? C26 C27 C28 C29 -0.2(3) . . . . ? C27 C28 C29 C30 -0.1(2) . . . . ? C28 C29 C30 C25 0.8(2) . . . . ? C28 C29 C30 C31 -179.68(14) . . . . ? C29 C30 C31 C32 -178.97(13) . . . . ? C30 C25 C26 C27 1.0(2) . . . . ? C30 C31 C32 C1 -178.92(12) . . . . ? C30 C31 C32 C23 1.0(2) . . . . ? C32 C1 C2 C3 -179.54(12) . . . . ? C32 C1 C2 C21 -0.08(19) . . . . ? C32 C23 C24 C25 0.7(2) . . . . ? C33 C1 C2 C3 -1.68(19) . . . . ? C33 C1 C2 C21 177.77(12) . . . . ? C33 C1 C32 C23 -176.58(12) . . . . ? C33 C1 C32 C31 3.31(19) . . . . ? C34 Si1 C35 C36 -37.27(11) . . . . ? C34 Si1 C35 C37 -163.48(9) . . . . ? C34 Si1 C38 C39 55.09(11) . . . . ? C34 Si1 C38 C40 -70.30(11) . . . . ? C34 Si1 C41 C42 178.76(13) . . . . ? C34 Si1 C41 C43 -55.19(13) . . . . ? C35 Si1 C34 C33 -82.7(7) . . . . ? C35 Si1 C38 C39 -65.57(11) . . . . ? C35 Si1 C38 C40 169.03(9) . . . . ? C35 Si1 C41 C42 -64.23(15) . . . . ? C35 Si1 C41 C43 61.81(13) . . . . ? C38 Si1 C34 C33 154.8(7) . . . . ? C38 Si1 C35 C36 83.90(11) . . . . ? C38 Si1 C35 C37 -42.30(11) . . . . ? C38 Si1 C41 C42 61.13(15) . . . . ? C38 Si1 C41 C43 -172.83(11) . . . . ? C41 Si1 C34 C33 36.4(7) . . . . ? C41 Si1 C35 C36 -151.25(10) . . . . ? C41 Si1 C35 C37 82.55(11) . . . . ? C41 Si1 C38 C39 169.11(10) . . . . ? C41 Si1 C38 C40 43.72(12) . . . . ? C44 C22 C23 C24 3.1(2) . . . . ? C44 C22 C23 C32 -176.46(12) . . . . ? C45 Si2 C46 C47 35.5(4) . . . . ? C45 Si2 C46 C48 146.6(5) . . . . ? C45 Si2 C49 C50 -62.01(15) . . . . ? C45 Si2 C49 C51 63.14(17) . . . . ? C45 Si2 C52 C53 55.3(2) . . . . ? C45 Si2 C52 C54 -175.62(19) . . . . ? C46 Si2 C49 C50 62.6(2) . . . . ? C46 Si2 C49 C51 -172.3(2) . . . . ? C46 Si2 C52 C53 -59.9(3) . . . . ? C46 Si2 C52 C54 69.2(3) . . . . ? C49 Si2 C46 C47 -89.1(4) . . . . ? C49 Si2 C46 C48 21.9(6) . . . . ? C49 Si2 C52 C53 172.24(18) . . . . ? C49 Si2 C52 C54 -58.7(2) . . . . ? C52 Si2 C46 C47 147.7(3) . . . . ? C52 Si2 C46 C48 -101.2(5) . . . . ? C52 Si2 C49 C50 -176.10(14) . . . . ? C52 Si2 C49 C51 -50.95(18) . . . . ? C46A Si2 C49 C50 50.46(19) . . . . ? C46A Si2 C49 C51 175.61(19) . . . . ? C46A Si2 C52 C53 -62.6(2) . . . . ? C46A Si2 C52 C54 66.5(2) . . . . ?