#------------------------------------------------------------------------------ #$Date: 2026-05-09 23:50:34 +0100 (Sat, 09 May 2026) $ #$Revision: 305914 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721013.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_7721013 loop_ _publ_author_name 'Varaksina, Evgenia' 'Ferulev, Alexey I.' 'Korshunov, Vladislav Mikhailovich' 'Stankevich, Tatyana S.' 'Gontcharenko , Victoria E.' 'Taydakov, Ilya V.' _publ_section_title ; Modulating the energy transfer processes via XPh3 (X=Si, Ge, Sn) substitution in luminescent Eu3+ \b-diketonate complexes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00437G _journal_year 2026 _chemical_formula_moiety 'C26 H22 O Si' _chemical_formula_sum 'C26 H22 O Si' _chemical_formula_weight 378.52 _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 _audit_creation_date 2025-11-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2025-11-10 deposited with the CCDC. 2026-05-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.6530(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.2169(4) _cell_length_b 9.7795(3) _cell_length_c 14.9346(5) _cell_measurement_reflns_used 4112 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 28.54 _cell_measurement_theta_min 2.51 _cell_volume 2033.62(11) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Quest with Photon III Detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_unetI/netI 0.0608 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 18225 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.000 _diffrn_reflns_theta_min 2.214 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 0.9 _diffrn_source_power 0.045 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.129 _exptl_absorpt_correction_T_max 0.6478 _exptl_absorpt_correction_T_min 0.5928 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0871 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.9151. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.236 _exptl_crystal_description block _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.107 _exptl_crystal_size_mid 0.103 _exptl_crystal_size_min 0.087 _refine_diff_density_max 0.405 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.054 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 254 _refine_ls_number_reflns 4911 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.019 _refine_ls_R_factor_all 0.0720 _refine_ls_R_factor_gt 0.0454 _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^)+(0.0328P)^2^+1.0374P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0976 _refine_ls_wR_factor_ref 0.1075 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3584 _reflns_number_total 4911 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00437g2.cif _cod_data_source_block q_CCDC1 _cod_database_code 7721013 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C2(H2), C10(H10), C22(H22), C5(H5), C26(H26), C6(H6), C25(H25), C3(H3), C16(H16), C14(H14), C24(H24), C23(H23), C13(H13), C20(H20), C12(H12), C11(H11), C18(H18), C17(H17), C19(H19) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C) ; _shelx_res_file ; TITL q_a.res in P2(1)/n q.res created by SHELXL-2018/3 at 18:05:34 on 10-Nov-2025 REM Old TITL q in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.112, Rweak 0.004, Alpha 0.021 REM 0.400 for 257 systematic absences, Orientation as input REM Formula found by SHELXT: C26 O Si CELL 0.71073 14.2169 9.7795 14.9346 90 101.653 90 ZERR 4 0.0004 0.0003 0.0005 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H O Si UNIT 104 88 4 4 L.S. 4 PLAN 2 TEMP -173.15 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -2 56 OMIT -1 0 1 REM REM REM WGHT 0.032800 1.037400 FVAR 0.60140 SI1 4 0.320434 0.543494 0.587041 11.00000 0.01508 0.01344 = 0.01621 -0.00098 0.00347 -0.00182 O1 3 0.336883 0.956025 0.220149 11.00000 0.03132 0.04560 = 0.02913 0.01808 -0.00330 -0.00361 C9 1 0.309492 0.358652 0.553552 11.00000 0.01245 0.01559 = 0.02254 -0.00186 0.00317 -0.00018 C2 1 0.439517 0.719850 0.501980 11.00000 0.01551 0.01870 = 0.01656 -0.00105 0.00074 0.00071 AFIX 43 H2 2 0.489030 0.701742 0.553628 11.00000 -1.20000 AFIX 0 C1 1 0.351671 0.651867 0.493256 11.00000 0.01691 0.01433 = 0.01722 -0.00295 0.00488 -0.00033 C10 1 0.298538 0.315781 0.462694 11.00000 0.01928 0.02081 = 0.02064 -0.00172 0.00127 0.00020 AFIX 43 H10 2 0.301069 0.381329 0.416293 11.00000 -1.20000 AFIX 0 C4 1 0.385310 0.838696 0.359616 11.00000 0.02086 0.01689 = 0.01618 -0.00266 0.00537 0.00225 C22 1 0.505380 0.506792 0.700526 11.00000 0.02251 0.01978 = 0.02201 -0.00129 0.00627 0.00114 AFIX 43 H22 2 0.517999 0.452578 0.651498 11.00000 -1.20000 AFIX 0 C5 1 0.299277 0.766583 0.347800 11.00000 0.01883 0.02055 = 0.01695 -0.00097 0.00063 0.00140 AFIX 43 H5 2 0.251780 0.779562 0.293799 11.00000 -1.20000 AFIX 0 C21 1 0.414527 0.565791 0.693765 11.00000 0.01653 0.01290 = 0.01799 0.00113 0.00357 -0.00168 C15 1 0.200571 0.607207 0.603027 11.00000 0.01813 0.01915 = 0.01372 -0.00019 0.00190 0.00074 C26 1 0.398536 0.643552 0.767727 11.00000 0.01933 0.01559 = 0.01993 0.00104 0.00578 0.00033 AFIX 43 H26 2 0.337703 0.685463 0.764769 11.00000 -1.20000 AFIX 0 C6 1 0.282347 0.676234 0.413967 11.00000 0.01570 0.01985 = 0.02053 -0.00273 0.00203 -0.00285 AFIX 43 H6 2 0.222506 0.629794 0.405453 11.00000 -1.20000 AFIX 0 C25 1 0.469994 0.660843 0.845689 11.00000 0.02780 0.01889 = 0.01798 -0.00164 0.00430 -0.00156 AFIX 43 H25 2 0.457378 0.712893 0.895669 11.00000 -1.20000 AFIX 0 C3 1 0.456027 0.813036 0.437026 11.00000 0.01581 0.01840 = 0.01757 -0.00156 0.00266 -0.00241 AFIX 43 H3 2 0.515797 0.859623 0.445295 11.00000 -1.20000 AFIX 0 C16 1 0.183699 0.747727 0.609029 11.00000 0.02307 0.01906 = 0.02450 -0.00139 0.00527 -0.00012 AFIX 43 H16 2 0.234963 0.809949 0.608789 11.00000 -1.20000 AFIX 0 C14 1 0.305311 0.258903 0.619899 11.00000 0.02337 0.01938 = 0.02276 -0.00374 0.00978 -0.00289 AFIX 43 H14 2 0.313550 0.285088 0.682256 11.00000 -1.20000 AFIX 0 C7 1 0.396487 0.945489 0.290747 11.00000 0.02392 0.02016 = 0.02054 0.00097 0.00660 0.00360 C24 1 0.559518 0.602067 0.850312 11.00000 0.02050 0.02555 = 0.02040 -0.00051 -0.00390 -0.00333 AFIX 43 H24 2 0.608474 0.614001 0.903337 11.00000 -1.20000 AFIX 0 C23 1 0.577420 0.525854 0.777384 11.00000 0.01713 0.02874 = 0.02930 0.00224 0.00127 0.00430 AFIX 43 H23 2 0.639038 0.486611 0.779973 11.00000 -1.20000 AFIX 0 C13 1 0.289312 0.122226 0.596083 11.00000 0.02544 0.01774 = 0.03337 0.00059 0.01249 -0.00232 AFIX 43 H13 2 0.285068 0.056279 0.641805 11.00000 -1.20000 AFIX 0 C20 1 0.123240 0.520410 0.603078 11.00000 0.02174 0.01972 = 0.03695 -0.00131 0.01002 -0.00145 AFIX 43 H20 2 0.132179 0.424461 0.599377 11.00000 -1.20000 AFIX 0 C12 1 0.279550 0.082111 0.505670 11.00000 0.02171 0.01788 = 0.03821 -0.00933 0.00780 -0.00451 AFIX 43 H12 2 0.269828 -0.011492 0.489404 11.00000 -1.20000 AFIX 0 C11 1 0.284033 0.179030 0.439280 11.00000 0.02353 0.02536 = 0.02666 -0.00972 0.00161 -0.00186 AFIX 43 H11 2 0.277138 0.151807 0.377232 11.00000 -1.20000 AFIX 0 C18 1 0.018530 0.709308 0.614509 11.00000 0.02151 0.04067 = 0.02658 -0.00279 0.00526 0.00984 AFIX 43 H18 2 -0.043114 0.743576 0.618138 11.00000 -1.20000 AFIX 0 C17 1 0.094210 0.798391 0.615309 11.00000 0.03239 0.02430 = 0.02906 -0.00316 0.00433 0.00942 AFIX 43 H17 2 0.084898 0.894089 0.620151 11.00000 -1.20000 AFIX 0 C19 1 0.032944 0.570748 0.608428 11.00000 0.02133 0.03618 = 0.03983 -0.00363 0.01104 -0.00482 AFIX 43 H19 2 -0.018894 0.509247 0.607879 11.00000 -1.20000 AFIX 0 C8 1 0.480339 1.040283 0.310884 11.00000 0.04637 0.03108 = 0.02536 0.00763 -0.00009 -0.01558 AFIX 137 H8A 2 0.538705 0.991118 0.304549 11.00000 -1.50000 H8B 2 0.487626 1.074934 0.373481 11.00000 -1.50000 H8C 2 0.469761 1.117060 0.267850 11.00000 -1.50000 AFIX 0 HKLF 4 REM q_a.res in P2(1)/n REM wR2 = 0.1075, GooF = S = 1.019, Restrained GooF = 1.019 for all data REM R1 = 0.0454 for 3584 Fo > 4sig(Fo) and 0.0720 for all 4911 data REM 254 parameters refined using 0 restraints END WGHT 0.0328 1.0366 REM Highest difference peak 0.405, deepest hole -0.301, 1-sigma level 0.054 Q1 1 0.3373 0.5967 0.5359 11.00000 0.05 0.41 Q2 1 0.3022 0.4372 0.5778 11.00000 0.05 0.35 ; _shelx_res_checksum 36518 _olex2_submission_special_instructions 'No special instructions were received' 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 0.32043(3) 0.54349(5) 0.58704(3) 0.01487(12) Uani 1 1 d . . . . . O1 O 0.33688(10) 0.95603(16) 0.22015(10) 0.0367(4) Uani 1 1 d . . . . . C9 C 0.30949(12) 0.35865(17) 0.55355(12) 0.0169(3) Uani 1 1 d . . . . . C2 C 0.43952(12) 0.71985(17) 0.50198(11) 0.0173(4) Uani 1 1 d . . . . . H2 H 0.489030 0.701742 0.553628 0.021 Uiso 1 1 calc R U . . . C1 C 0.35167(12) 0.65187(17) 0.49326(11) 0.0160(3) Uani 1 1 d . . . . . C10 C 0.29854(12) 0.31578(19) 0.46269(12) 0.0206(4) Uani 1 1 d . . . . . H10 H 0.301069 0.381329 0.416293 0.025 Uiso 1 1 calc R U . . . C4 C 0.38531(13) 0.83870(17) 0.35962(11) 0.0177(4) Uani 1 1 d . . . . . C22 C 0.50538(13) 0.50679(18) 0.70053(12) 0.0212(4) Uani 1 1 d . . . . . H22 H 0.517999 0.452578 0.651498 0.025 Uiso 1 1 calc R U . . . C5 C 0.29928(13) 0.76658(18) 0.34780(12) 0.0192(4) Uani 1 1 d . . . . . H5 H 0.251780 0.779562 0.293799 0.023 Uiso 1 1 calc R U . . . C21 C 0.41453(12) 0.56579(17) 0.69377(11) 0.0158(3) Uani 1 1 d . . . . . C15 C 0.20057(12) 0.60721(18) 0.60303(11) 0.0172(4) Uani 1 1 d . . . . . C26 C 0.39854(13) 0.64355(17) 0.76773(11) 0.0180(4) Uani 1 1 d . . . . . H26 H 0.337703 0.685463 0.764769 0.022 Uiso 1 1 calc R U . . . C6 C 0.28235(12) 0.67623(18) 0.41397(11) 0.0189(4) Uani 1 1 d . . . . . H6 H 0.222506 0.629794 0.405453 0.023 Uiso 1 1 calc R U . . . C25 C 0.46999(13) 0.66084(18) 0.84569(12) 0.0216(4) Uani 1 1 d . . . . . H25 H 0.457378 0.712893 0.895669 0.026 Uiso 1 1 calc R U . . . C3 C 0.45603(12) 0.81304(17) 0.43703(11) 0.0174(4) Uani 1 1 d . . . . . H3 H 0.515797 0.859623 0.445295 0.021 Uiso 1 1 calc R U . . . C16 C 0.18370(13) 0.74773(19) 0.60903(12) 0.0221(4) Uani 1 1 d . . . . . H16 H 0.234963 0.809949 0.608789 0.027 Uiso 1 1 calc R U . . . C14 C 0.30531(13) 0.25890(18) 0.61990(13) 0.0211(4) Uani 1 1 d . . . . . H14 H 0.313550 0.285088 0.682256 0.025 Uiso 1 1 calc R U . . . C7 C 0.39649(13) 0.94549(19) 0.29075(12) 0.0212(4) Uani 1 1 d . . . . . C24 C 0.55952(13) 0.60207(19) 0.85031(12) 0.0233(4) Uani 1 1 d . . . . . H24 H 0.608474 0.614001 0.903337 0.028 Uiso 1 1 calc R U . . . C23 C 0.57742(13) 0.5259(2) 0.77738(13) 0.0255(4) Uani 1 1 d . . . . . H23 H 0.639038 0.486611 0.779973 0.031 Uiso 1 1 calc R U . . . C13 C 0.28931(14) 0.12223(19) 0.59608(13) 0.0246(4) Uani 1 1 d . . . . . H13 H 0.285068 0.056279 0.641805 0.030 Uiso 1 1 calc R U . . . C20 C 0.12324(13) 0.52041(19) 0.60308(13) 0.0256(4) Uani 1 1 d . . . . . H20 H 0.132179 0.424461 0.599377 0.031 Uiso 1 1 calc R U . . . C12 C 0.27955(13) 0.08211(19) 0.50567(14) 0.0257(4) Uani 1 1 d . . . . . H12 H 0.269828 -0.011492 0.489404 0.031 Uiso 1 1 calc R U . . . C11 C 0.28403(13) 0.1790(2) 0.43928(13) 0.0257(4) Uani 1 1 d . . . . . H11 H 0.277138 0.151807 0.377232 0.031 Uiso 1 1 calc R U . . . C18 C 0.01853(14) 0.7093(2) 0.61451(13) 0.0295(5) Uani 1 1 d . . . . . H18 H -0.043114 0.743576 0.618138 0.035 Uiso 1 1 calc R U . . . C17 C 0.09421(14) 0.7984(2) 0.61531(13) 0.0288(5) Uani 1 1 d . . . . . H17 H 0.084898 0.894089 0.620151 0.035 Uiso 1 1 calc R U . . . C19 C 0.03294(14) 0.5707(2) 0.60843(14) 0.0318(5) Uani 1 1 d . . . . . H19 H -0.018894 0.509247 0.607879 0.038 Uiso 1 1 calc R U . . . C8 C 0.48034(16) 1.0403(2) 0.31088(14) 0.0353(5) Uani 1 1 d . . . . . H8A H 0.538705 0.991118 0.304549 0.053 Uiso 1 1 calc R U . . . H8B H 0.487626 1.074934 0.373481 0.053 Uiso 1 1 calc R U . . . H8C H 0.469761 1.117060 0.267850 0.053 Uiso 1 1 calc R U . . . 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 0.0151(2) 0.0134(2) 0.0162(2) -0.00098(18) 0.00347(17) -0.00182(19) O1 0.0313(8) 0.0456(9) 0.0291(8) 0.0181(7) -0.0033(6) -0.0036(7) C9 0.0124(8) 0.0156(8) 0.0225(9) -0.0019(7) 0.0032(7) -0.0002(7) C2 0.0155(8) 0.0187(9) 0.0166(8) -0.0010(7) 0.0007(7) 0.0007(7) C1 0.0169(8) 0.0143(8) 0.0172(8) -0.0030(7) 0.0049(7) -0.0003(7) C10 0.0193(9) 0.0208(9) 0.0206(9) -0.0017(7) 0.0013(7) 0.0002(7) C4 0.0209(9) 0.0169(8) 0.0162(8) -0.0027(7) 0.0054(7) 0.0022(7) C22 0.0225(9) 0.0198(9) 0.0220(9) -0.0013(7) 0.0063(7) 0.0011(7) C5 0.0188(9) 0.0206(9) 0.0170(8) -0.0010(7) 0.0006(7) 0.0014(7) C21 0.0165(8) 0.0129(8) 0.0180(8) 0.0011(6) 0.0036(7) -0.0017(7) C15 0.0181(9) 0.0191(9) 0.0137(8) -0.0002(7) 0.0019(7) 0.0007(7) C26 0.0193(9) 0.0156(8) 0.0199(9) 0.0010(7) 0.0058(7) 0.0003(7) C6 0.0157(8) 0.0198(9) 0.0205(9) -0.0027(7) 0.0020(7) -0.0028(7) C25 0.0278(10) 0.0189(9) 0.0180(9) -0.0016(7) 0.0043(7) -0.0016(8) C3 0.0158(8) 0.0184(9) 0.0176(8) -0.0016(7) 0.0027(7) -0.0024(7) C16 0.0231(10) 0.0191(9) 0.0245(9) -0.0014(7) 0.0053(8) -0.0001(7) C14 0.0234(9) 0.0194(9) 0.0228(9) -0.0037(7) 0.0098(7) -0.0029(7) C7 0.0239(9) 0.0202(9) 0.0205(9) 0.0010(7) 0.0066(7) 0.0036(8) C24 0.0205(9) 0.0255(10) 0.0204(9) -0.0005(7) -0.0039(7) -0.0033(8) C23 0.0171(9) 0.0287(11) 0.0293(10) 0.0022(8) 0.0013(8) 0.0043(8) C13 0.0254(10) 0.0177(9) 0.0334(11) 0.0006(8) 0.0125(8) -0.0023(8) C20 0.0217(10) 0.0197(10) 0.0370(11) -0.0013(8) 0.0100(8) -0.0015(8) C12 0.0217(9) 0.0179(9) 0.0382(11) -0.0093(8) 0.0078(8) -0.0045(7) C11 0.0235(10) 0.0254(10) 0.0267(10) -0.0097(8) 0.0016(8) -0.0019(8) C18 0.0215(10) 0.0407(12) 0.0266(10) -0.0028(9) 0.0053(8) 0.0098(9) C17 0.0324(11) 0.0243(10) 0.0291(10) -0.0032(8) 0.0043(9) 0.0094(9) C19 0.0213(10) 0.0362(12) 0.0398(12) -0.0036(9) 0.0110(9) -0.0048(9) C8 0.0464(13) 0.0311(11) 0.0254(10) 0.0076(9) -0.0001(9) -0.0156(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 Si1 C1 111.37(8) . . ? C9 Si1 C21 110.22(8) . . ? C9 Si1 C15 109.03(8) . . ? C21 Si1 C1 109.42(7) . . ? C15 Si1 C1 105.38(8) . . ? C15 Si1 C21 111.34(8) . . ? C10 C9 Si1 122.36(13) . . ? C10 C9 C14 117.74(16) . . ? C14 C9 Si1 119.76(13) . . ? C1 C2 H2 119.3 . . ? C3 C2 H2 119.3 . . ? C3 C2 C1 121.49(16) . . ? C2 C1 Si1 122.68(13) . . ? C2 C1 C6 117.47(16) . . ? C6 C1 Si1 119.63(13) . . ? C9 C10 H10 119.5 . . ? C11 C10 C9 121.02(17) . . ? C11 C10 H10 119.5 . . ? C5 C4 C3 118.84(16) . . ? C5 C4 C7 118.62(15) . . ? C3 C4 C7 122.48(16) . . ? C21 C22 H22 119.3 . . ? C23 C22 H22 119.3 . . ? C23 C22 C21 121.36(17) . . ? C4 C5 H5 119.7 . . ? C6 C5 C4 120.57(16) . . ? C6 C5 H5 119.7 . . ? C22 C21 Si1 120.19(13) . . ? C26 C21 Si1 122.23(13) . . ? C26 C21 C22 117.55(16) . . ? C16 C15 Si1 120.40(13) . . ? C20 C15 Si1 122.48(14) . . ? C20 C15 C16 116.98(17) . . ? C21 C26 H26 119.3 . . ? C25 C26 C21 121.30(16) . . ? C25 C26 H26 119.3 . . ? C1 C6 H6 119.4 . . ? C5 C6 C1 121.27(16) . . ? C5 C6 H6 119.4 . . ? C26 C25 H25 120.0 . . ? C24 C25 C26 119.94(17) . . ? C24 C25 H25 120.0 . . ? C2 C3 C4 120.25(16) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C15 C16 H16 119.1 . . ? C17 C16 C15 121.76(18) . . ? C17 C16 H16 119.1 . . ? C9 C14 H14 119.4 . . ? C13 C14 C9 121.13(17) . . ? C13 C14 H14 119.4 . . ? O1 C7 C4 120.18(17) . . ? O1 C7 C8 120.70(17) . . ? C8 C7 C4 119.11(15) . . ? C25 C24 H24 120.1 . . ? C23 C24 C25 119.80(16) . . ? C23 C24 H24 120.1 . . ? C22 C23 H23 120.0 . . ? C24 C23 C22 120.03(17) . . ? C24 C23 H23 120.0 . . ? C14 C13 H13 120.0 . . ? C12 C13 C14 120.03(18) . . ? C12 C13 H13 120.0 . . ? C15 C20 H20 119.2 . . ? C15 C20 C19 121.54(18) . . ? C19 C20 H20 119.2 . . ? C13 C12 H12 120.2 . . ? C11 C12 C13 119.65(17) . . ? C11 C12 H12 120.2 . . ? C10 C11 H11 119.8 . . ? C12 C11 C10 120.41(18) . . ? C12 C11 H11 119.8 . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C19 C18 C17 119.67(19) . . ? C16 C17 H17 120.1 . . ? C18 C17 C16 119.84(19) . . ? C18 C17 H17 120.1 . . ? C20 C19 H19 119.9 . . ? C18 C19 C20 120.22(19) . . ? C18 C19 H19 119.9 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? 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 C9 1.8736(17) . ? Si1 C1 1.8798(17) . ? Si1 C21 1.8751(17) . ? Si1 C15 1.8744(18) . ? O1 C7 1.216(2) . ? C9 C10 1.399(2) . ? C9 C14 1.400(2) . ? C2 H2 0.9500 . ? C2 C1 1.397(2) . ? C2 C3 1.385(2) . ? C1 C6 1.400(2) . ? C10 H10 0.9500 . ? C10 C11 1.387(2) . ? C4 C5 1.392(2) . ? C4 C3 1.393(2) . ? C4 C7 1.497(2) . ? C22 H22 0.9500 . ? C22 C21 1.400(2) . ? C22 C23 1.388(2) . ? C5 H5 0.9500 . ? C5 C6 1.382(2) . ? C21 C26 1.397(2) . ? C15 C16 1.401(2) . ? C15 C20 1.389(2) . ? C26 H26 0.9500 . ? C26 C25 1.392(2) . ? C6 H6 0.9500 . ? C25 H25 0.9500 . ? C25 C24 1.385(3) . ? C3 H3 0.9500 . ? C16 H16 0.9500 . ? C16 C17 1.386(3) . ? C14 H14 0.9500 . ? C14 C13 1.390(2) . ? C7 C8 1.492(3) . ? C24 H24 0.9500 . ? C24 C23 1.385(3) . ? C23 H23 0.9500 . ? C13 H13 0.9500 . ? C13 C12 1.386(3) . ? C20 H20 0.9500 . ? C20 C19 1.392(3) . ? C12 H12 0.9500 . ? C12 C11 1.382(3) . ? C11 H11 0.9500 . ? C18 H18 0.9500 . ? C18 C17 1.383(3) . ? C18 C19 1.376(3) . ? C17 H17 0.9500 . ? C19 H19 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 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 Si1 C9 C10 C11 -175.54(14) . . . . ? Si1 C9 C14 C13 174.67(14) . . . . ? Si1 C1 C6 C5 173.22(13) . . . . ? Si1 C21 C26 C25 -178.82(13) . . . . ? Si1 C15 C16 C17 176.04(14) . . . . ? Si1 C15 C20 C19 -175.28(15) . . . . ? C9 Si1 C1 C2 -113.42(15) . . . . ? C9 Si1 C1 C6 72.15(15) . . . . ? C9 Si1 C21 C22 49.51(16) . . . . ? C9 Si1 C21 C26 -132.27(14) . . . . ? C9 Si1 C15 C16 -166.36(14) . . . . ? C9 Si1 C15 C20 9.06(17) . . . . ? C9 C10 C11 C12 0.4(3) . . . . ? C9 C14 C13 C12 1.6(3) . . . . ? C2 C1 C6 C5 -1.5(3) . . . . ? C1 Si1 C9 C10 -17.02(17) . . . . ? C1 Si1 C9 C14 167.53(13) . . . . ? C1 Si1 C21 C22 -73.28(15) . . . . ? C1 Si1 C21 C26 104.94(15) . . . . ? C1 Si1 C15 C16 -46.71(16) . . . . ? C1 Si1 C15 C20 128.71(15) . . . . ? C1 C2 C3 C4 -1.6(3) . . . . ? C10 C9 C14 C13 -1.0(3) . . . . ? C4 C5 C6 C1 -1.7(3) . . . . ? C22 C21 C26 C25 -0.6(3) . . . . ? C5 C4 C3 C2 -1.7(3) . . . . ? C5 C4 C7 O1 -9.5(3) . . . . ? C5 C4 C7 C8 169.15(18) . . . . ? C21 Si1 C9 C10 -138.66(14) . . . . ? C21 Si1 C9 C14 45.89(16) . . . . ? C21 Si1 C1 C2 8.68(17) . . . . ? C21 Si1 C1 C6 -165.74(13) . . . . ? C21 Si1 C15 C16 71.82(16) . . . . ? C21 Si1 C15 C20 -112.76(15) . . . . ? C21 C22 C23 C24 1.4(3) . . . . ? C21 C26 C25 C24 1.0(3) . . . . ? C15 Si1 C9 C10 98.84(15) . . . . ? C15 Si1 C9 C14 -76.61(15) . . . . ? C15 Si1 C1 C2 128.49(14) . . . . ? C15 Si1 C1 C6 -45.93(15) . . . . ? C15 Si1 C21 C22 170.64(14) . . . . ? C15 Si1 C21 C26 -11.14(17) . . . . ? C15 C16 C17 C18 -0.9(3) . . . . ? C15 C20 C19 C18 -0.5(3) . . . . ? C26 C25 C24 C23 -0.2(3) . . . . ? C25 C24 C23 C22 -1.0(3) . . . . ? C3 C2 C1 Si1 -171.41(13) . . . . ? C3 C2 C1 C6 3.1(2) . . . . ? C3 C4 C5 C6 3.3(3) . . . . ? C3 C4 C7 O1 173.33(18) . . . . ? C3 C4 C7 C8 -8.0(3) . . . . ? C16 C15 C20 C19 0.3(3) . . . . ? C14 C9 C10 C11 0.0(3) . . . . ? C14 C13 C12 C11 -1.2(3) . . . . ? C7 C4 C5 C6 -173.95(16) . . . . ? C7 C4 C3 C2 175.45(16) . . . . ? C23 C22 C21 Si1 177.62(14) . . . . ? C23 C22 C21 C26 -0.7(3) . . . . ? C13 C12 C11 C10 0.2(3) . . . . ? C20 C15 C16 C17 0.4(3) . . . . ? C17 C18 C19 C20 0.0(3) . . . . ? C19 C18 C17 C16 0.7(3) . . . . ?