# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef 'TShibata11-3.cif.txt' _audit_creation_date 2011-05-17 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Takanori Shibata' _publ_contact_author_email tshibata@waseda.jp _publ_contact_author_fax +81-3-5286-8098 _publ_contact_author_phone +81-3-5286-8098 _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_footnote _publ_author_address ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. L. Palatinus, G. Chapuis (2007) J. Appl. Cryst. 40, 786-790 SuperFlip Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1999). NUMABS. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; _publ_author_name 'Takanori Shibata' #============================================================================== data_Shibata-sat _database_code_depnum_ccdc_archive 'CCDC 844257' #TrackingRef 'TShibata11-3.cif.txt' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C52 H44 O4 Si2' _chemical_formula_moiety 'C52 H44 O4 Si2' _chemical_formula_weight 789.09 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.7414(12) _cell_length_b 12.1903(12) _cell_length_c 32.074(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 4199.9(8) _cell_formula_units_Z 4 _cell_measurement_reflns_used 36798 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.600 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.248 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664.00 _exptl_absorpt_coefficient_mu 0.131 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.954 _exptl_absorpt_correction_T_max 0.974 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 62484 _diffrn_reflns_av_R_equivalents 0.0551 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 41 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9588 _reflns_number_gt 8386 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1727 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9588 _refine_ls_number_parameters 523 _refine_ls_goodness_of_fit_ref 1.290 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 2.050 _refine_diff_density_min -0.610 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 4245 Friedel Pairs' _refine_ls_abs_structure_Flack -0.04(12) 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.0817 0.0704 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Si1 Si 0.12954(7) 0.57627(6) 0.77880(2) 0.02754(17) Uani 1.0 4 d . . . Si2 Si 0.20076(7) 0.55581(6) 0.99850(2) 0.03100(18) Uani 1.0 4 d . . . O3 O 0.2918(2) 0.13374(15) 0.74063(6) 0.0347(5) Uani 1.0 4 d . . . O4 O 0.4509(2) 0.14182(18) 0.78611(7) 0.0408(5) Uani 1.0 4 d . . . O5 O 0.0916(2) 0.08419(19) 1.01525(6) 0.0419(6) Uani 1.0 4 d . . . O6 O 0.2957(3) 0.0649(2) 1.00029(7) 0.0491(6) Uani 1.0 4 d . . . C7 C 0.1756(3) 0.4344(2) 0.79679(7) 0.0248(5) Uani 1.0 4 d . . . C8 C 0.1413(3) 0.4205(2) 0.83867(7) 0.0235(5) Uani 1.0 4 d . . . C9 C 0.2197(3) 0.4195(3) 0.93220(7) 0.0264(5) Uani 1.0 4 d . . . C10 C 0.1877(3) 0.3299(2) 0.86145(7) 0.0248(5) Uani 1.0 4 d . . . C11 C 0.2495(3) 0.3535(2) 0.77735(7) 0.0256(5) Uani 1.0 4 d . . . C12 C 0.2001(3) 0.4139(3) 0.97579(8) 0.0305(6) Uani 1.0 4 d . . . C13 C 0.2711(3) 0.5279(3) 0.91837(8) 0.0274(6) Uani 1.0 4 d . . . C14 C 0.0584(3) 0.5085(2) 0.85525(8) 0.0249(5) Uani 1.0 4 d . . . C15 C 0.3499(3) 0.1702(2) 0.77523(8) 0.0295(6) Uani 1.0 4 d . . . C16 C 0.0474(3) 0.6008(2) 0.82930(8) 0.0301(6) Uani 1.0 4 d . . . C17 C 0.2323(3) 0.2379(2) 0.83937(7) 0.0256(5) Uani 1.0 4 d . . . C18 C 0.2571(3) 0.6138(3) 0.94810(8) 0.0308(6) Uani 1.0 4 d . . . C19 C 0.1947(3) 0.3249(2) 0.90771(7) 0.0253(5) Uani 1.0 4 d . . . C20 C 0.3003(3) 0.3744(2) 0.73461(7) 0.0286(6) Uani 1.0 4 d . . . C21 C 0.1834(3) 0.2226(3) 0.92752(8) 0.0288(6) Uani 1.0 4 d . . . C22 C 0.2190(4) 0.4053(3) 0.70242(8) 0.0341(7) Uani 1.0 4 d . . . C23 C -0.0149(3) 0.5013(3) 0.89129(8) 0.0298(6) Uani 1.0 4 d . . . C24 C 0.2172(3) 0.1294(3) 0.85909(8) 0.0292(6) Uani 1.0 4 d . . . C25 C 0.1822(3) 0.3124(3) 0.99521(8) 0.0309(6) Uani 1.0 4 d . . . C26 C 0.1767(3) 0.1231(2) 0.90115(8) 0.0300(6) Uani 1.0 4 d . . . C27 C 0.2719(3) 0.2545(2) 0.79759(7) 0.0256(5) Uani 1.0 4 d . . . C28 C 0.1829(3) 0.2162(3) 0.97143(8) 0.0320(6) Uani 1.0 4 d . . . C29 C 0.3419(3) 0.5461(3) 0.88243(8) 0.0314(6) Uani 1.0 4 d . . . C30 C 0.1787(4) -0.0672(3) 0.85240(9) 0.0391(7) Uani 1.0 4 d . . . C31 C 0.1754(3) 0.3085(3) 1.04199(8) 0.0344(7) Uani 1.0 4 d . . . C32 C 0.0155(4) 0.5904(4) 0.73528(9) 0.0467(8) Uani 1.0 4 d . . . C33 C 0.2663(3) 0.6661(3) 0.76758(9) 0.0383(7) Uani 1.0 4 d . . . C34 C 0.2198(3) 0.0314(2) 0.83634(8) 0.0322(6) Uani 1.0 4 d . . . C35 C 0.1978(3) 0.1122(3) 0.99622(8) 0.0371(7) Uani 1.0 4 d . . . C36 C 0.3917(3) 0.6502(3) 0.87540(8) 0.0371(7) Uani 1.0 4 d . . . C37 C 0.3051(3) 0.7161(3) 0.93940(8) 0.0360(7) Uani 1.0 4 d . . . C38 C 0.3715(4) 0.7351(3) 0.90272(9) 0.0408(7) Uani 1.0 4 d . . . C39 C 0.3163(4) 0.5831(4) 1.04045(9) 0.0504(9) Uani 1.0 4 d . . . C40 C -0.0914(3) 0.5890(3) 0.90208(8) 0.0363(7) Uani 1.0 4 d . . . C41 C 0.4265(3) 0.3655(3) 0.72618(9) 0.0362(7) Uani 1.0 4 d . . . C42 C 0.1289(4) 0.0230(3) 0.91638(9) 0.0402(7) Uani 1.0 4 d . . . C43 C 0.0642(4) 0.3235(3) 1.06246(9) 0.0402(7) Uani 1.0 4 d . . . C44 C -0.0310(4) 0.6866(3) 0.84085(10) 0.0416(8) Uani 1.0 4 d . . . C45 C 0.0440(4) 0.6014(3) 1.01558(9) 0.0427(8) Uani 1.0 4 d . . . C46 C 0.2784(5) 0.2874(3) 1.10826(10) 0.0518(10) Uani 1.0 4 d . . . C47 C -0.0980(4) 0.6814(3) 0.87776(10) 0.0435(8) Uani 1.0 4 d . . . C48 C 0.2831(4) 0.2911(3) 1.06481(10) 0.0450(8) Uani 1.0 4 d . . . C49 C 0.2654(4) 0.4277(3) 0.66303(8) 0.0473(9) Uani 1.0 4 d . . . C50 C 0.4705(4) 0.3879(3) 0.68578(10) 0.0473(9) Uani 1.0 4 d . . . C51 C 0.3913(4) 0.4181(3) 0.65497(9) 0.0525(10) Uani 1.0 4 d . . . C52 C 0.1294(4) -0.0702(3) 0.89240(10) 0.0461(8) Uani 1.0 4 d . . . C53 C 0.1673(5) 0.3017(3) 1.12881(9) 0.0538(11) Uani 1.0 4 d . . . C54 C 0.3625(4) 0.0640(3) 0.71315(11) 0.0567(10) Uani 1.0 4 d . . . C55 C 0.0596(5) 0.3208(3) 1.10637(10) 0.0524(10) Uani 1.0 4 d . . . C56 C 0.0984(5) -0.0060(4) 1.04506(12) 0.0684(14) Uani 1.0 4 d . . . C57 C 0.2830(6) -0.0307(4) 0.70101(16) 0.0796(15) Uani 1.0 4 d . . . C58 C 0.1230(8) 0.0268(5) 1.0825(2) 0.108(2) Uani 1.0 4 d . . . H22 H 0.1321 0.4108 0.7076 0.0409 Uiso 1.0 4 calc R . . H23 H -0.0123 0.4374 0.9082 0.0357 Uiso 1.0 4 calc R . . H29 H 0.3560 0.4884 0.8631 0.0377 Uiso 1.0 4 calc R . . H30 H 0.1842 -0.1324 0.8363 0.0469 Uiso 1.0 4 calc R . . H32A H 0.0593 0.5855 0.7086 0.0560 Uiso 1.0 4 calc R . . H32B H -0.0264 0.6616 0.7373 0.0560 Uiso 1.0 4 calc R . . H32C H -0.0464 0.5316 0.7371 0.0560 Uiso 1.0 4 calc R . . H33A H 0.3164 0.6744 0.7929 0.0459 Uiso 1.0 4 calc R . . H33B H 0.2371 0.7383 0.7584 0.0459 Uiso 1.0 4 calc R . . H33C H 0.3170 0.6327 0.7456 0.0459 Uiso 1.0 4 calc R . . H34 H 0.2512 0.0328 0.8087 0.0386 Uiso 1.0 4 calc R . . H36 H 0.4406 0.6626 0.8512 0.0445 Uiso 1.0 4 calc R . . H37 H 0.2929 0.7744 0.9586 0.0432 Uiso 1.0 4 calc R . . H38 H 0.4026 0.8063 0.8967 0.0490 Uiso 1.0 4 calc R . . H39A H 0.2864 0.5516 1.0667 0.0605 Uiso 1.0 4 calc R . . H39B H 0.3271 0.6625 1.0437 0.0605 Uiso 1.0 4 calc R . . H39C H 0.3962 0.5496 1.0330 0.0605 Uiso 1.0 4 calc R . . H40 H -0.1401 0.5848 0.9268 0.0436 Uiso 1.0 4 calc R . . H41 H 0.4828 0.3444 0.7476 0.0435 Uiso 1.0 4 calc R . . H42 H 0.0958 0.0200 0.9438 0.0482 Uiso 1.0 4 calc R . . H43 H -0.0098 0.3358 1.0469 0.0483 Uiso 1.0 4 calc R . . H44 H -0.0386 0.7491 0.8233 0.0500 Uiso 1.0 4 calc R . . H45A H 0.0188 0.5596 1.0403 0.0512 Uiso 1.0 4 calc R . . H45B H -0.0161 0.5889 0.9931 0.0512 Uiso 1.0 4 calc R . . H45C H 0.0464 0.6797 1.0224 0.0512 Uiso 1.0 4 calc R . . H46 H 0.3524 0.2749 1.1237 0.0621 Uiso 1.0 4 calc R . . H47 H -0.1483 0.7416 0.8862 0.0522 Uiso 1.0 4 calc R . . H48 H 0.3604 0.2817 1.0508 0.0541 Uiso 1.0 4 calc R . . H49 H 0.2104 0.4498 0.6414 0.0567 Uiso 1.0 4 calc R . . H50 H 0.5570 0.3817 0.6800 0.0568 Uiso 1.0 4 calc R . . H51 H 0.4224 0.4327 0.6278 0.0630 Uiso 1.0 4 calc R . . H52 H 0.0960 -0.1366 0.9031 0.0553 Uiso 1.0 4 calc R . . H53 H 0.1646 0.2984 1.1584 0.0645 Uiso 1.0 4 calc R . . H54A H 0.4384 0.0376 0.7275 0.0680 Uiso 1.0 4 calc R . . H54B H 0.3880 0.1055 0.6880 0.0680 Uiso 1.0 4 calc R . . H55 H -0.0172 0.3321 1.1205 0.0629 Uiso 1.0 4 calc R . . H56A H 0.0180 -0.0457 1.0452 0.0821 Uiso 1.0 4 calc R . . H56B H 0.1638 -0.0581 1.0360 0.0821 Uiso 1.0 4 calc R . . H57A H 0.3240 -0.0722 0.6788 0.0956 Uiso 1.0 4 calc R . . H57B H 0.2023 -0.0037 0.6911 0.0956 Uiso 1.0 4 calc R . . H57C H 0.2702 -0.0784 0.7252 0.0956 Uiso 1.0 4 calc R . . H58A H 0.0573 0.0767 1.0919 0.1294 Uiso 1.0 4 calc R . . H58B H 0.2031 0.0653 1.0827 0.1294 Uiso 1.0 4 calc R . . H58C H 0.1272 -0.0367 1.1012 0.1294 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 0.0272(4) 0.0315(4) 0.0240(4) 0.0047(3) 0.0009(3) 0.0034(3) Si2 0.0325(4) 0.0408(4) 0.0198(3) -0.0040(3) 0.0021(3) -0.0027(3) O3 0.0381(12) 0.0352(10) 0.0308(10) -0.0016(9) 0.0078(9) -0.0089(8) O4 0.0344(12) 0.0448(12) 0.0433(12) 0.0107(10) 0.0066(9) -0.0000(9) O5 0.0411(13) 0.0462(12) 0.0383(11) 0.0115(10) 0.0162(9) 0.0183(10) O6 0.0419(13) 0.0619(15) 0.0435(12) 0.0243(12) 0.0154(10) 0.0228(11) C7 0.0233(12) 0.0293(12) 0.0218(11) 0.0006(11) -0.0013(9) -0.0006(10) C8 0.0236(12) 0.0267(12) 0.0202(10) 0.0014(10) -0.0006(9) -0.0009(9) C9 0.0224(13) 0.0346(13) 0.0221(11) -0.0001(11) 0.0004(9) 0.0010(10) C10 0.0243(13) 0.0306(12) 0.0194(11) 0.0007(11) 0.0021(9) 0.0014(9) C11 0.0235(13) 0.0308(13) 0.0224(12) -0.0005(10) 0.0017(10) -0.0035(10) C12 0.0263(14) 0.0418(14) 0.0233(12) 0.0021(12) 0.0012(10) 0.0046(11) C13 0.0266(14) 0.0348(14) 0.0209(11) -0.0018(11) -0.0050(10) 0.0018(10) C14 0.0224(13) 0.0284(12) 0.0239(11) 0.0006(10) -0.0008(10) -0.0022(10) C15 0.0320(15) 0.0283(12) 0.0282(12) 0.0005(11) 0.0075(11) -0.0001(10) C16 0.0323(15) 0.0284(13) 0.0297(13) 0.0001(11) 0.0028(11) 0.0005(10) C17 0.0242(13) 0.0306(13) 0.0219(11) 0.0025(10) 0.0027(9) -0.0019(10) C18 0.0285(14) 0.0405(15) 0.0233(12) -0.0026(12) -0.0027(10) -0.0019(11) C19 0.0242(13) 0.0320(13) 0.0198(11) 0.0042(11) 0.0031(9) 0.0010(9) C20 0.0384(16) 0.0254(12) 0.0220(11) -0.0039(12) 0.0067(11) -0.0021(9) C21 0.0285(14) 0.0338(14) 0.0242(12) 0.0060(11) 0.0044(10) 0.0030(10) C22 0.0502(19) 0.0297(13) 0.0225(12) -0.0002(13) 0.0010(11) -0.0027(10) C23 0.0263(14) 0.0380(15) 0.0250(13) 0.0020(12) 0.0029(10) -0.0038(11) C24 0.0242(14) 0.0338(14) 0.0297(13) 0.0051(11) 0.0044(10) 0.0018(10) C25 0.0279(14) 0.0432(15) 0.0216(12) 0.0006(12) 0.0053(10) 0.0026(11) C26 0.0321(15) 0.0296(13) 0.0285(13) 0.0081(12) 0.0070(11) 0.0042(10) C27 0.0241(13) 0.0280(12) 0.0247(12) -0.0005(10) 0.0019(10) 0.0004(10) C28 0.0303(15) 0.0402(15) 0.0256(13) 0.0079(12) 0.0077(11) 0.0059(11) C29 0.0264(14) 0.0460(16) 0.0220(12) -0.0064(12) -0.0003(10) 0.0005(11) C30 0.0497(19) 0.0274(13) 0.0402(15) 0.0033(14) 0.0072(13) 0.0017(12) C31 0.0434(17) 0.0387(15) 0.0210(12) -0.0029(13) 0.0039(11) 0.0045(10) C32 0.0378(18) 0.067(3) 0.0351(15) 0.0136(16) -0.0060(13) 0.0030(15) C33 0.0418(18) 0.0346(14) 0.0384(15) -0.0011(13) 0.0067(13) 0.0048(12) C34 0.0378(16) 0.0296(13) 0.0291(13) 0.0047(12) 0.0043(11) 0.0012(10) C35 0.0420(17) 0.0429(16) 0.0265(13) 0.0120(14) 0.0110(12) 0.0094(12) C36 0.0369(17) 0.0516(17) 0.0227(13) -0.0135(14) 0.0008(11) 0.0044(12) C37 0.0395(17) 0.0409(15) 0.0276(13) -0.0093(14) -0.0020(12) -0.0034(11) C38 0.0448(19) 0.0459(17) 0.0318(14) -0.0198(15) -0.0036(13) 0.0040(12) C39 0.051(2) 0.076(3) 0.0242(13) -0.0115(19) -0.0039(13) -0.0042(15) C40 0.0341(15) 0.0436(16) 0.0313(13) 0.0039(13) 0.0101(11) -0.0064(12) C41 0.0376(16) 0.0350(14) 0.0361(15) -0.0044(13) 0.0117(12) -0.0057(12) C42 0.0491(19) 0.0389(15) 0.0324(14) 0.0028(14) 0.0125(14) 0.0074(12) C43 0.0464(19) 0.0466(18) 0.0276(14) -0.0021(15) 0.0085(13) 0.0007(12) C44 0.0467(19) 0.0334(15) 0.0448(17) 0.0122(14) 0.0101(14) 0.0040(13) C45 0.0432(19) 0.0478(18) 0.0372(15) -0.0034(15) 0.0121(13) -0.0087(13) C46 0.081(3) 0.0436(17) 0.0309(15) 0.0049(18) -0.0163(17) 0.0012(13) C47 0.0453(19) 0.0377(16) 0.0475(17) 0.0144(14) 0.0116(14) -0.0070(13) C48 0.052(2) 0.0472(18) 0.0355(16) 0.0037(16) -0.0028(14) 0.0088(13) C49 0.084(3) 0.0356(15) 0.0219(13) 0.0038(17) 0.0064(14) 0.0016(11) C50 0.059(3) 0.0355(16) 0.0479(18) -0.0081(15) 0.0312(17) -0.0054(14) C51 0.091(3) 0.0343(15) 0.0326(15) 0.0038(18) 0.0279(17) 0.0043(13) C52 0.059(2) 0.0302(15) 0.0491(18) 0.0027(16) 0.0151(16) 0.0102(13) C53 0.104(4) 0.0394(16) 0.0184(13) 0.0027(19) 0.0054(17) -0.0004(12) C54 0.059(3) 0.060(3) 0.0514(19) 0.0034(19) 0.0212(17) -0.0288(17) C55 0.084(3) 0.0404(18) 0.0327(16) 0.0019(18) 0.0248(17) -0.0011(13) C56 0.062(3) 0.099(4) 0.0441(19) 0.030(3) 0.0274(18) 0.046(3) C57 0.086(4) 0.058(3) 0.094(4) 0.006(3) 0.004(3) -0.038(3) C58 0.123(6) 0.069(4) 0.132(6) 0.003(4) 0.014(5) 0.018(4) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'Superflip (Palatinus, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Si1 C7 1.889(3) yes . . Si1 C16 1.869(3) yes . . Si1 C32 1.865(4) yes . . Si1 C33 1.867(4) yes . . Si2 C12 1.877(3) yes . . Si2 C18 1.865(3) yes . . Si2 C39 1.860(4) yes . . Si2 C45 1.856(4) yes . . O3 C15 1.348(4) yes . . O3 C54 1.441(5) yes . . O4 C15 1.191(4) yes . . O5 C35 1.338(4) yes . . O5 C56 1.459(5) yes . . O6 C35 1.207(4) yes . . C7 C8 1.403(4) yes . . C7 C11 1.411(4) yes . . C8 C10 1.415(4) yes . . C8 C14 1.493(4) yes . . C9 C12 1.415(4) yes . . C9 C13 1.499(4) yes . . C9 C19 1.420(4) yes . . C10 C17 1.410(4) yes . . C10 C19 1.487(4) yes . . C11 C20 1.497(4) yes . . C11 C27 1.392(4) yes . . C12 C25 1.399(4) yes . . C13 C18 1.424(4) yes . . C13 C29 1.399(4) yes . . C14 C16 1.405(4) yes . . C14 C23 1.401(4) yes . . C15 C27 1.507(4) yes . . C16 C44 1.392(5) yes . . C17 C24 1.475(4) yes . . C17 C27 1.421(4) yes . . C18 C37 1.378(4) yes . . C19 C21 1.405(4) yes . . C20 C22 1.404(4) yes . . C20 C41 1.386(5) yes . . C21 C26 1.480(4) yes . . C21 C28 1.411(4) yes . . C22 C49 1.386(4) yes . . C23 C40 1.393(5) yes . . C24 C26 1.419(4) yes . . C24 C34 1.400(4) yes . . C25 C28 1.399(4) yes . . C25 C31 1.503(4) yes . . C26 C42 1.412(4) yes . . C28 C35 1.505(4) yes . . C29 C36 1.395(5) yes . . C30 C34 1.380(4) yes . . C30 C52 1.389(5) yes . . C31 C43 1.375(5) yes . . C31 C48 1.386(5) yes . . C36 C38 1.374(5) yes . . C37 C38 1.395(5) yes . . C40 C47 1.371(5) yes . . C41 C50 1.406(5) yes . . C42 C52 1.371(5) yes . . C43 C55 1.410(5) yes . . C44 C47 1.387(5) yes . . C46 C48 1.395(5) yes . . C46 C53 1.374(7) yes . . C49 C51 1.382(6) yes . . C50 C51 1.355(5) yes . . C53 C55 1.383(7) yes . . C54 C57 1.487(7) yes . . C56 C58 1.292(8) yes . . C22 H22 0.950 no . . C23 H23 0.950 no . . C29 H29 0.950 no . . C30 H30 0.950 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33A 0.980 no . . C33 H33B 0.980 no . . C33 H33C 0.980 no . . C34 H34 0.950 no . . C36 H36 0.950 no . . C37 H37 0.950 no . . C38 H38 0.950 no . . C39 H39A 0.980 no . . C39 H39B 0.980 no . . C39 H39C 0.980 no . . C40 H40 0.950 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . C43 H43 0.950 no . . C44 H44 0.950 no . . C45 H45A 0.980 no . . C45 H45B 0.980 no . . C45 H45C 0.980 no . . C46 H46 0.950 no . . C47 H47 0.950 no . . C48 H48 0.950 no . . C49 H49 0.950 no . . C50 H50 0.950 no . . C51 H51 0.950 no . . C52 H52 0.950 no . . C53 H53 0.950 no . . C54 H54A 0.990 no . . C54 H54B 0.990 no . . C55 H55 0.950 no . . C56 H56A 0.990 no . . C56 H56B 0.990 no . . C57 H57A 0.980 no . . C57 H57B 0.980 no . . C57 H57C 0.980 no . . C58 H58A 0.980 no . . C58 H58B 0.980 no . . C58 H58C 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C7 Si1 C16 90.33(11) yes . . . C7 Si1 C32 119.03(15) yes . . . C7 Si1 C33 112.93(13) yes . . . C16 Si1 C32 108.88(14) yes . . . C16 Si1 C33 116.40(13) yes . . . C32 Si1 C33 108.56(15) yes . . . C12 Si2 C18 90.80(12) yes . . . C12 Si2 C39 116.62(16) yes . . . C12 Si2 C45 112.76(14) yes . . . C18 Si2 C39 110.05(15) yes . . . C18 Si2 C45 115.90(14) yes . . . C39 Si2 C45 109.76(15) yes . . . C15 O3 C54 117.0(3) yes . . . C35 O5 C56 116.7(3) yes . . . Si1 C7 C8 109.52(18) yes . . . Si1 C7 C11 130.69(18) yes . . . C8 C7 C11 119.1(3) yes . . . C7 C8 C10 119.7(3) yes . . . C7 C8 C14 114.3(3) yes . . . C10 C8 C14 126.0(3) yes . . . C12 C9 C13 112.9(3) yes . . . C12 C9 C19 118.7(3) yes . . . C13 C9 C19 128.4(2) yes . . . C8 C10 C17 118.8(2) yes . . . C8 C10 C19 124.4(3) yes . . . C17 C10 C19 116.8(3) yes . . . C7 C11 C20 119.4(3) yes . . . C7 C11 C27 119.8(3) yes . . . C20 C11 C27 120.8(3) yes . . . Si2 C12 C9 109.8(2) yes . . . Si2 C12 C25 130.0(2) yes . . . C9 C12 C25 120.2(3) yes . . . C9 C13 C18 114.3(3) yes . . . C9 C13 C29 125.7(3) yes . . . C18 C13 C29 119.5(3) yes . . . C8 C14 C16 114.5(3) yes . . . C8 C14 C23 125.8(3) yes . . . C16 C14 C23 119.5(3) yes . . . O3 C15 O4 124.5(3) yes . . . O3 C15 C27 111.1(3) yes . . . O4 C15 C27 124.4(3) yes . . . Si1 C16 C14 110.22(19) yes . . . Si1 C16 C44 129.5(3) yes . . . C14 C16 C44 119.6(3) yes . . . C10 C17 C24 117.4(3) yes . . . C10 C17 C27 117.5(3) yes . . . C24 C17 C27 124.4(3) yes . . . Si2 C18 C13 109.6(2) yes . . . Si2 C18 C37 129.8(2) yes . . . C13 C18 C37 119.3(3) yes . . . C9 C19 C10 121.9(3) yes . . . C9 C19 C21 119.1(3) yes . . . C10 C19 C21 118.9(3) yes . . . C11 C20 C22 119.4(3) yes . . . C11 C20 C41 121.5(3) yes . . . C22 C20 C41 119.1(3) yes . . . C19 C21 C26 118.2(3) yes . . . C19 C21 C28 120.0(3) yes . . . C26 C21 C28 121.7(3) yes . . . C20 C22 C49 119.9(4) yes . . . C14 C23 C40 119.3(3) yes . . . C17 C24 C26 119.3(3) yes . . . C17 C24 C34 122.6(3) yes . . . C26 C24 C34 117.1(3) yes . . . C12 C25 C28 119.9(3) yes . . . C12 C25 C31 118.6(3) yes . . . C28 C25 C31 121.2(3) yes . . . C21 C26 C24 119.0(3) yes . . . C21 C26 C42 121.9(3) yes . . . C24 C26 C42 119.1(3) yes . . . C11 C27 C15 117.7(2) yes . . . C11 C27 C17 120.8(3) yes . . . C15 C27 C17 121.2(3) yes . . . C21 C28 C25 119.9(3) yes . . . C21 C28 C35 125.0(3) yes . . . C25 C28 C35 114.7(3) yes . . . C13 C29 C36 119.0(3) yes . . . C34 C30 C52 119.3(3) yes . . . C25 C31 C43 121.0(3) yes . . . C25 C31 C48 119.4(3) yes . . . C43 C31 C48 119.6(3) yes . . . C24 C34 C30 122.8(3) yes . . . O5 C35 O6 124.9(3) yes . . . O5 C35 C28 111.4(3) yes . . . O6 C35 C28 123.5(3) yes . . . C29 C36 C38 121.5(3) yes . . . C18 C37 C38 120.8(3) yes . . . C36 C38 C37 119.5(3) yes . . . C23 C40 C47 121.3(3) yes . . . C20 C41 C50 119.6(3) yes . . . C26 C42 C52 121.4(3) yes . . . C31 C43 C55 120.3(4) yes . . . C16 C44 C47 120.4(3) yes . . . C48 C46 C53 120.4(4) yes . . . C40 C47 C44 119.8(3) yes . . . C31 C48 C46 120.1(4) yes . . . C22 C49 C51 120.4(3) yes . . . C41 C50 C51 120.9(4) yes . . . C49 C51 C50 120.1(3) yes . . . C30 C52 C42 119.9(3) yes . . . C46 C53 C55 119.9(3) yes . . . O3 C54 C57 108.4(4) yes . . . C43 C55 C53 119.6(4) yes . . . O5 C56 C58 112.6(5) yes . . . C20 C22 H22 120.042 no . . . C49 C22 H22 120.023 no . . . C14 C23 H23 120.367 no . . . C40 C23 H23 120.373 no . . . C13 C29 H29 120.483 no . . . C36 C29 H29 120.467 no . . . C34 C30 H30 120.356 no . . . C52 C30 H30 120.357 no . . . Si1 C32 H32A 109.470 no . . . Si1 C32 H32B 109.462 no . . . Si1 C32 H32C 109.461 no . . . H32A C32 H32B 109.484 no . . . H32A C32 H32C 109.482 no . . . H32B C32 H32C 109.467 no . . . Si1 C33 H33A 109.469 no . . . Si1 C33 H33B 109.469 no . . . Si1 C33 H33C 109.465 no . . . H33A C33 H33B 109.481 no . . . H33A C33 H33C 109.477 no . . . H33B C33 H33C 109.466 no . . . C24 C34 H34 118.595 no . . . C30 C34 H34 118.585 no . . . C29 C36 H36 119.258 no . . . C38 C36 H36 119.252 no . . . C18 C37 H37 119.575 no . . . C38 C37 H37 119.581 no . . . C36 C38 H38 120.246 no . . . C37 C38 H38 120.222 no . . . Si2 C39 H39A 109.472 no . . . Si2 C39 H39B 109.467 no . . . Si2 C39 H39C 109.472 no . . . H39A C39 H39B 109.469 no . . . H39A C39 H39C 109.473 no . . . H39B C39 H39C 109.475 no . . . C23 C40 H40 119.365 no . . . C47 C40 H40 119.356 no . . . C20 C41 H41 120.208 no . . . C50 C41 H41 120.218 no . . . C26 C42 H42 119.312 no . . . C52 C42 H42 119.312 no . . . C31 C43 H43 119.837 no . . . C55 C43 H43 119.831 no . . . C16 C44 H44 119.778 no . . . C47 C44 H44 119.791 no . . . Si2 C45 H45A 109.473 no . . . Si2 C45 H45B 109.477 no . . . Si2 C45 H45C 109.466 no . . . H45A C45 H45B 109.471 no . . . H45A C45 H45C 109.476 no . . . H45B C45 H45C 109.464 no . . . C48 C46 H46 119.792 no . . . C53 C46 H46 119.780 no . . . C40 C47 H47 120.123 no . . . C44 C47 H47 120.114 no . . . C31 C48 H48 119.928 no . . . C46 C48 H48 119.926 no . . . C22 C49 H49 119.787 no . . . C51 C49 H49 119.792 no . . . C41 C50 H50 119.526 no . . . C51 C50 H50 119.559 no . . . C49 C51 H51 119.975 no . . . C50 C51 H51 119.968 no . . . C30 C52 H52 120.063 no . . . C42 C52 H52 120.044 no . . . C46 C53 H53 120.051 no . . . C55 C53 H53 120.049 no . . . O3 C54 H54A 109.994 no . . . O3 C54 H54B 110.016 no . . . C57 C54 H54A 110.020 no . . . C57 C54 H54B 110.029 no . . . H54A C54 H54B 108.380 no . . . C43 C55 H55 120.186 no . . . C53 C55 H55 120.197 no . . . O5 C56 H56A 109.059 no . . . O5 C56 H56B 109.047 no . . . C58 C56 H56A 109.080 no . . . C58 C56 H56B 109.078 no . . . H56A C56 H56B 107.820 no . . . C54 C57 H57A 109.469 no . . . C54 C57 H57B 109.469 no . . . C54 C57 H57C 109.464 no . . . H57A C57 H57B 109.483 no . . . H57A C57 H57C 109.478 no . . . H57B C57 H57C 109.466 no . . . C56 C58 H58A 109.482 no . . . C56 C58 H58B 109.489 no . . . C56 C58 H58C 109.468 no . . . H58A C58 H58B 109.470 no . . . H58A C58 H58C 109.456 no . . . H58B C58 H58C 109.463 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C7 Si1 C16 C14 0.27(18) no . . . . C7 Si1 C16 C44 -170.6(3) no . . . . C16 Si1 C7 C8 -6.56(17) no . . . . C16 Si1 C7 C11 -176.8(3) no . . . . C32 Si1 C7 C8 -118.47(17) no . . . . C32 Si1 C7 C11 71.3(3) no . . . . C33 Si1 C7 C8 112.47(17) no . . . . C33 Si1 C7 C11 -57.8(3) no . . . . C32 Si1 C16 C14 121.3(2) no . . . . C32 Si1 C16 C44 -49.6(3) no . . . . C33 Si1 C16 C14 -115.69(18) no . . . . C33 Si1 C16 C44 73.5(3) no . . . . C12 Si2 C18 C13 0.24(18) no . . . . C12 Si2 C18 C37 -166.7(3) no . . . . C18 Si2 C12 C9 -9.77(18) no . . . . C18 Si2 C12 C25 171.2(3) no . . . . C39 Si2 C12 C9 -122.75(18) no . . . . C39 Si2 C12 C25 58.2(3) no . . . . C45 Si2 C12 C9 108.89(18) no . . . . C45 Si2 C12 C25 -70.1(3) no . . . . C39 Si2 C18 C13 119.1(2) no . . . . C39 Si2 C18 C37 -47.8(3) no . . . . C45 Si2 C18 C13 -115.67(18) no . . . . C45 Si2 C18 C37 77.4(3) no . . . . C15 O3 C54 C57 134.6(3) no . . . . C54 O3 C15 O4 -6.3(4) no . . . . C54 O3 C15 C27 171.8(3) no . . . . C35 O5 C56 C58 89.8(4) no . . . . C56 O5 C35 O6 4.2(4) no . . . . C56 O5 C35 C28 -171.4(3) no . . . . Si1 C7 C8 C10 -167.47(16) no . . . . Si1 C7 C8 C14 11.2(3) no . . . . Si1 C7 C11 C20 -2.6(4) no . . . . Si1 C7 C11 C27 178.95(16) no . . . . C8 C7 C11 C20 -172.1(2) no . . . . C8 C7 C11 C27 9.4(4) no . . . . C11 C7 C8 C10 4.1(4) no . . . . C11 C7 C8 C14 -177.3(2) no . . . . C7 C8 C10 C17 -20.6(4) no . . . . C7 C8 C10 C19 158.5(3) no . . . . C7 C8 C14 C16 -11.6(3) no . . . . C7 C8 C14 C23 162.3(3) no . . . . C10 C8 C14 C16 166.9(3) no . . . . C10 C8 C14 C23 -19.2(4) no . . . . C14 C8 C10 C17 161.0(3) no . . . . C14 C8 C10 C19 -19.9(4) no . . . . C12 C9 C13 C18 -17.3(4) no . . . . C12 C9 C13 C29 154.5(3) no . . . . C13 C9 C12 Si2 16.6(3) no . . . . C13 C9 C12 C25 -164.3(3) no . . . . C12 C9 C19 C10 167.3(3) no . . . . C12 C9 C19 C21 -16.5(4) no . . . . C19 C9 C12 Si2 -165.9(2) no . . . . C19 C9 C12 C25 13.2(4) no . . . . C13 C9 C19 C10 -15.7(4) no . . . . C13 C9 C19 C21 160.5(3) no . . . . C19 C9 C13 C18 165.5(3) no . . . . C19 C9 C13 C29 -22.6(5) no . . . . C8 C10 C17 C24 -148.2(3) no . . . . C8 C10 C17 C27 23.1(4) no . . . . C8 C10 C19 C9 -34.1(4) no . . . . C8 C10 C19 C21 149.6(3) no . . . . C17 C10 C19 C9 145.0(3) no . . . . C17 C10 C19 C21 -31.2(4) no . . . . C19 C10 C17 C24 32.7(4) no . . . . C19 C10 C17 C27 -156.1(2) no . . . . C7 C11 C20 C22 -53.2(4) no . . . . C7 C11 C20 C41 125.8(3) no . . . . C7 C11 C27 C15 179.1(2) no . . . . C7 C11 C27 C17 -6.6(4) no . . . . C20 C11 C27 C15 0.7(4) no . . . . C20 C11 C27 C17 174.9(2) no . . . . C27 C11 C20 C22 125.2(3) no . . . . C27 C11 C20 C41 -55.7(4) no . . . . Si2 C12 C25 C28 178.53(18) no . . . . Si2 C12 C25 C31 -7.5(4) no . . . . C9 C12 C25 C28 -0.4(4) no . . . . C9 C12 C25 C31 173.6(3) no . . . . C9 C13 C18 Si2 9.1(3) no . . . . C9 C13 C18 C37 177.6(2) no . . . . C9 C13 C29 C36 -175.0(3) no . . . . C18 C13 C29 C36 -3.5(4) no . . . . C29 C13 C18 Si2 -163.3(3) no . . . . C29 C13 C18 C37 5.2(4) no . . . . C8 C14 C16 Si1 5.9(3) no . . . . C8 C14 C16 C44 177.8(2) no . . . . C8 C14 C23 C40 -177.6(3) no . . . . C16 C14 C23 C40 -4.0(4) no . . . . C23 C14 C16 Si1 -168.4(2) no . . . . C23 C14 C16 C44 3.5(4) no . . . . O3 C15 C27 C11 -65.3(3) no . . . . O3 C15 C27 C17 120.5(3) no . . . . O4 C15 C27 C11 112.8(3) no . . . . O4 C15 C27 C17 -61.4(4) no . . . . Si1 C16 C44 C47 170.1(2) no . . . . C14 C16 C44 C47 0.0(5) no . . . . C10 C17 C24 C26 -9.3(4) no . . . . C10 C17 C24 C34 159.2(3) no . . . . C10 C17 C27 C11 -9.7(4) no . . . . C10 C17 C27 C15 164.4(2) no . . . . C24 C17 C27 C11 160.9(3) no . . . . C24 C17 C27 C15 -25.1(4) no . . . . C27 C17 C24 C26 -179.9(3) no . . . . C27 C17 C24 C34 -11.4(4) no . . . . Si2 C18 C37 C38 163.18(19) no . . . . C13 C18 C37 C38 -2.7(5) no . . . . C9 C19 C21 C26 -170.8(3) no . . . . C9 C19 C21 C28 7.1(4) no . . . . C10 C19 C21 C26 5.5(4) no . . . . C10 C19 C21 C28 -176.5(3) no . . . . C11 C20 C22 C49 178.3(2) no . . . . C11 C20 C41 C50 -178.8(2) no . . . . C22 C20 C41 C50 0.3(4) no . . . . C41 C20 C22 C49 -0.8(4) no . . . . C19 C21 C26 C24 18.1(4) no . . . . C19 C21 C26 C42 -160.6(3) no . . . . C19 C21 C28 C25 5.8(4) no . . . . C19 C21 C28 C35 -166.8(3) no . . . . C26 C21 C28 C25 -176.3(3) no . . . . C26 C21 C28 C35 11.1(5) no . . . . C28 C21 C26 C24 -159.8(3) no . . . . C28 C21 C26 C42 21.4(4) no . . . . C20 C22 C49 C51 1.1(4) no . . . . C14 C23 C40 C47 1.1(4) no . . . . C17 C24 C26 C21 -16.5(4) no . . . . C17 C24 C26 C42 162.3(3) no . . . . C17 C24 C34 C30 -165.1(3) no . . . . C26 C24 C34 C30 3.7(4) no . . . . C34 C24 C26 C21 174.4(3) no . . . . C34 C24 C26 C42 -6.8(4) no . . . . C12 C25 C28 C21 -9.2(4) no . . . . C12 C25 C28 C35 164.1(3) no . . . . C12 C25 C31 C43 87.6(4) no . . . . C12 C25 C31 C48 -91.6(4) no . . . . C28 C25 C31 C43 -98.6(4) no . . . . C28 C25 C31 C48 82.3(4) no . . . . C31 C25 C28 C21 177.0(3) no . . . . C31 C25 C28 C35 -9.7(4) no . . . . C21 C26 C42 C52 -176.4(3) no . . . . C24 C26 C42 C52 4.9(5) no . . . . C21 C28 C35 O5 -110.2(3) no . . . . C21 C28 C35 O6 74.2(4) no . . . . C25 C28 C35 O5 76.9(3) no . . . . C25 C28 C35 O6 -98.8(3) no . . . . C13 C29 C36 C38 -0.7(4) no . . . . C34 C30 C52 C42 -4.0(5) no . . . . C52 C30 C34 C24 1.8(5) no . . . . C25 C31 C43 C55 -179.3(3) no . . . . C25 C31 C48 C46 180.0(3) no . . . . C43 C31 C48 C46 0.8(5) no . . . . C48 C31 C43 C55 -0.2(5) no . . . . C29 C36 C38 C37 3.2(5) no . . . . C18 C37 C38 C36 -1.5(5) no . . . . C23 C40 C47 C44 2.4(5) no . . . . C20 C41 C50 C51 0.0(5) no . . . . C26 C42 C52 C30 0.7(6) no . . . . C31 C43 C55 C53 -0.8(5) no . . . . C16 C44 C47 C40 -3.0(5) no . . . . C48 C46 C53 C55 -0.5(5) no . . . . C53 C46 C48 C31 -0.5(5) no . . . . C22 C49 C51 C50 -0.8(5) no . . . . C41 C50 C51 C49 0.2(5) no . . . . C46 C53 C55 C43 1.1(5) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Si1 C20 3.381(3) no . . Si1 C22 3.357(3) no . . Si2 C31 3.332(3) no . . O3 C11 2.962(4) no . . O3 C17 3.471(3) no . . O3 C20 2.942(3) no . . O3 C34 3.403(4) no . . O3 C41 3.208(4) no . . O4 C11 3.379(4) no . . O4 C17 3.131(4) no . . O4 C24 3.436(4) no . . O4 C34 3.251(4) no . . O4 C41 3.347(4) no . . O4 C54 2.698(5) no . . O5 C21 3.426(4) no . . O5 C25 3.017(4) no . . O5 C31 3.004(4) no . . O5 C42 3.282(4) no . . O5 C43 3.300(4) no . . O6 C21 3.255(4) no . . O6 C25 3.258(4) no . . O6 C26 3.500(4) no . . O6 C31 3.505(4) no . . O6 C42 3.273(4) no . . O6 C48 3.451(4) no . . O6 C56 2.702(5) no . . O6 C58 3.257(8) no . . C7 C17 2.824(4) no . . C7 C22 3.083(4) no . . C7 C29 3.548(4) no . . C8 C9 3.116(4) no . . C8 C13 3.192(4) no . . C8 C27 2.793(4) no . . C8 C29 2.993(4) no . . C9 C14 3.205(4) no . . C9 C23 3.011(4) no . . C9 C28 2.807(4) no . . C10 C11 2.793(4) no . . C10 C13 3.156(4) no . . C10 C23 3.165(4) no . . C10 C26 2.826(4) no . . C10 C29 3.185(4) no . . C12 C21 2.806(4) no . . C12 C43 3.327(4) no . . C12 C48 3.345(5) no . . C13 C14 3.062(4) no . . C13 C23 3.209(4) no . . C13 C38 2.793(5) no . . C14 C19 3.160(4) no . . C14 C29 3.201(4) no . . C14 C47 2.790(5) no . . C15 C20 2.860(4) no . . C15 C24 3.085(4) no . . C15 C34 2.942(4) no . . C15 C41 2.970(4) no . . C15 C57 3.490(6) no . . C16 C40 2.774(4) no . . C17 C21 2.882(4) no . . C18 C36 2.779(4) no . . C19 C23 3.158(4) no . . C19 C24 2.859(4) no . . C19 C25 2.814(4) no . . C19 C29 3.229(4) no . . C20 C51 2.786(4) no . . C22 C32 3.314(5) no . . C22 C50 2.762(6) no . . C23 C44 2.783(5) no . . C24 C52 2.819(4) no . . C26 C30 2.798(4) no . . C26 C35 3.061(4) no . . C27 C34 3.042(4) no . . C27 C41 3.136(4) no . . C28 C42 3.001(4) no . . C28 C43 3.444(4) no . . C28 C48 3.311(5) no . . C29 C37 2.791(4) no . . C31 C35 2.818(4) no . . C31 C53 2.787(4) no . . C34 C42 2.749(4) no . . C35 C42 2.879(4) no . . C35 C48 3.230(5) no . . C35 C58 3.063(8) no . . C41 C49 2.769(5) no . . C43 C46 2.765(6) no . . C48 C55 2.770(6) no . . O3 C32 3.431(5) no . 3_546 O4 C33 3.505(4) no . 3_646 O4 C50 3.333(4) no . 3_646 O6 C45 3.388(5) no . 2_557 C29 C58 3.342(9) no . 2_557 C30 C38 3.563(5) no . 1_545 C32 O3 3.431(5) no . 3_556 C32 C34 3.490(5) no . 3_556 C33 O4 3.505(4) no . 3_656 C34 C32 3.490(5) no . 3_546 C36 C58 3.557(8) no . 2_557 C37 C52 3.553(5) no . 1_565 C38 C30 3.563(5) no . 1_565 C38 C52 3.537(5) no . 1_565 C40 C58 3.413(9) no . 2_457 C45 O6 3.388(5) no . 2_457 C49 C53 3.551(5) no . 4_564 C50 O4 3.333(4) no . 3_656 C51 C53 3.573(5) no . 4_564 C51 C55 3.583(5) no . 4_564 C52 C37 3.553(5) no . 1_545 C52 C38 3.537(5) no . 1_545 C53 C49 3.551(5) no . 4_565 C53 C51 3.573(5) no . 4_565 C55 C51 3.583(5) no . 4_565 C58 C29 3.342(9) no . 2_457 C58 C36 3.557(8) no . 2_457 C58 C40 3.413(9) no . 2_557 Si1 H22 3.0459 no . . Si1 H44 3.1207 no . . Si2 H37 3.1168 no . . O3 H34 2.5425 no . . O3 H41 3.2946 no . . O3 H57A 3.2189 no . . O3 H57B 2.5024 no . . O3 H57C 2.6427 no . . O4 H34 2.6242 no . . O4 H41 2.7833 no . . O4 H54A 2.2737 no . . O4 H54B 3.2475 no . . O5 H42 2.4217 no . . O5 H43 3.4097 no . . O5 H58A 2.4889 no . . O5 H58B 2.4823 no . . O5 H58C 3.1482 no . . O6 H42 2.8626 no . . O6 H48 3.1774 no . . O6 H56A 3.5760 no . . O6 H56B 2.3599 no . . O6 H58B 2.8232 no . . C7 H22 2.9116 no . . C7 H29 2.9507 no . . C7 H32C 3.2798 no . . C7 H33A 3.2957 no . . C7 H33C 3.2942 no . . C8 H23 2.7815 no . . C8 H29 2.5717 no . . C9 H23 2.6173 no . . C9 H29 2.7865 no . . C10 H23 2.9291 no . . C10 H29 2.6462 no . . C11 H22 2.6602 no . . C11 H29 3.4014 no . . C11 H41 2.6842 no . . C12 H23 3.1607 no . . C12 H39A 3.4902 no . . C12 H39C 3.2465 no . . C12 H43 3.3464 no . . C12 H45A 3.3502 no . . C12 H45B 3.2010 no . . C12 H48 3.3701 no . . C13 H23 3.2548 no . . C13 H36 3.2643 no . . C13 H37 3.2791 no . . C14 H29 3.2161 no . . C14 H40 3.2667 no . . C14 H44 3.2762 no . . C15 H34 2.2533 no . . C15 H41 2.7086 no . . C15 H54A 2.4217 no . . C15 H54B 2.9346 no . . C15 H57C 3.5337 no . . C16 H23 3.2839 no . . C16 H32B 3.1432 no . . C16 H32C 3.2361 no . . C16 H33A 3.2433 no . . C16 H33B 3.4838 no . . C16 H47 3.2690 no . . C17 H29 3.4159 no . . C17 H34 2.6943 no . . C18 H29 3.3020 no . . C18 H38 3.2671 no . . C18 H39B 3.2134 no . . C18 H39C 3.2030 no . . C18 H45B 3.2835 no . . C18 H45C 3.3828 no . . C19 H23 2.6122 no . . C19 H29 3.0034 no . . C20 H33C 3.1736 no . . C20 H49 3.2728 no . . C20 H50 3.2669 no . . C21 H23 3.4149 no . . C21 H42 2.6938 no . . C22 H32A 2.7935 no . . C22 H32C 3.4253 no . . C22 H33C 3.2731 no . . C22 H41 3.2678 no . . C22 H51 3.2583 no . . C23 H45B 3.4348 no . . C23 H47 3.2645 no . . C24 H30 3.2931 no . . C24 H42 3.2956 no . . C25 H43 2.6621 no . . C25 H48 2.6433 no . . C26 H34 3.2640 no . . C26 H52 3.2828 no . . C27 H34 2.7345 no . . C27 H41 2.9847 no . . C28 H42 2.7168 no . . C28 H43 3.5035 no . . C28 H48 3.2800 no . . C29 H33A 3.2815 no . . C29 H38 3.2714 no . . C30 H42 3.2437 no . . C31 H39A 3.2910 no . . C31 H45A 3.4923 no . . C31 H46 3.2653 no . . C31 H55 3.2701 no . . C31 H58A 3.4878 no . . C31 H58B 3.2536 no . . C32 H22 2.6738 no . . C32 H33B 3.0765 no . . C32 H33C 3.2968 no . . C32 H44 3.4718 no . . C33 H32A 3.0810 no . . C33 H32B 3.2906 no . . C33 H36 3.2708 no . . C34 H52 3.2482 no . . C35 H42 2.3000 no . . C35 H48 3.2228 no . . C35 H56A 3.1465 no . . C35 H56B 2.4644 no . . C35 H58A 3.4485 no . . C35 H58B 2.8316 no . . C36 H33A 2.7825 no . . C36 H37 3.2472 no . . C37 H36 3.2480 no . . C37 H39B 3.4177 no . . C38 H29 3.2702 no . . C39 H37 3.5197 no . . C39 H45A 3.2077 no . . C39 H45C 3.1818 no . . C40 H44 3.2417 no . . C40 H45B 3.0290 no . . C41 H22 3.2641 no . . C41 H33C 3.5186 no . . C41 H51 3.2604 no . . C41 H54B 3.4230 no . . C42 H30 3.2471 no . . C43 H45A 3.0041 no . . C43 H48 3.2430 no . . C43 H53 3.2745 no . . C43 H58A 3.1550 no . . C43 H58B 3.5435 no . . C44 H32B 3.3346 no . . C44 H40 3.2414 no . . C45 H39A 3.1365 no . . C45 H39B 3.2583 no . . C45 H40 3.4733 no . . C45 H43 3.4390 no . . C46 H39A 3.4868 no . . C46 H55 3.2449 no . . C46 H58A 3.5373 no . . C46 H58B 2.9429 no . . C47 H23 3.2632 no . . C48 H39A 3.1762 no . . C48 H39C 3.5281 no . . C48 H43 3.2441 no . . C48 H53 3.2617 no . . C48 H58B 2.9407 no . . C49 H32A 3.2760 no . . C49 H50 3.2279 no . . C50 H49 3.2252 no . . C50 H54B 3.5559 no . . C51 H22 3.2580 no . . C51 H41 3.2544 no . . C52 H34 3.2408 no . . C53 H43 3.2692 no . . C53 H48 3.2578 no . . C53 H58A 3.2122 no . . C53 H58B 3.2627 no . . C54 H34 3.3100 no . . C55 H46 3.2437 no . . C55 H58A 3.0119 no . . C55 H58B 3.5582 no . . C56 H42 3.2632 no . . C57 H34 3.5548 no . . H22 H32A 2.2685 no . . H22 H32C 2.5958 no . . H22 H33C 3.5699 no . . H22 H49 2.3329 no . . H23 H40 2.3390 no . . H23 H45B 3.2907 no . . H29 H33A 3.2233 no . . H29 H36 2.3415 no . . H30 H34 2.3151 no . . H30 H52 2.3455 no . . H32A H33B 3.1095 no . . H32A H33C 3.0671 no . . H32A H49 3.1626 no . . H32B H33B 3.0560 no . . H32B H44 2.9601 no . . H33A H36 2.3008 no . . H34 H54A 3.2901 no . . H34 H57C 3.0066 no . . H36 H38 2.3170 no . . H37 H38 2.3425 no . . H37 H39B 3.0738 no . . H37 H45C 3.5388 no . . H39A H45A 2.9979 no . . H39A H45C 3.3323 no . . H39A H48 3.4231 no . . H39B H45A 3.5422 no . . H39B H45C 3.0985 no . . H39C H48 3.3384 no . . H40 H45B 2.5100 no . . H40 H47 2.3141 no . . H41 H50 2.3525 no . . H42 H52 2.3119 no . . H42 H56A 3.4504 no . . H42 H56B 3.1910 no . . H43 H45A 2.7539 no . . H43 H45B 3.5365 no . . H43 H55 2.3599 no . . H43 H58A 3.5465 no . . H44 H47 2.3362 no . . H46 H48 2.3412 no . . H46 H53 2.3218 no . . H46 H58B 3.2923 no . . H48 H58B 3.2951 no . . H49 H51 2.3288 no . . H50 H51 2.2980 no . . H53 H55 2.3363 no . . H54A H57A 2.3963 no . . H54A H57B 2.8371 no . . H54A H57C 2.2950 no . . H54B H57A 2.2917 no . . H54B H57B 2.4000 no . . H54B H57C 2.8366 no . . H55 H58A 3.3419 no . . H56A H58A 2.1582 no . . H56A H58B 2.6888 no . . H56A H58C 2.1483 no . . H56B H58A 2.6889 no . . H56B H58B 2.1636 no . . H56B H58C 2.1433 no . . O3 H32B 2.9567 no . 3_546 O3 H32C 3.0013 no . 3_546 O4 H33A 3.5814 no . 3_646 O4 H33C 2.6945 no . 3_646 O4 H50 3.3527 no . 3_646 O4 H53 2.9946 no . 2_557 O4 H55 3.0330 no . 2_557 O5 H39C 3.0761 no . 2_457 O6 H23 3.5876 no . 2_557 O6 H40 3.0463 no . 2_557 O6 H43 2.8504 no . 2_557 O6 H45A 3.1210 no . 2_557 O6 H45B 2.7650 no . 2_557 C11 H32B 3.3819 no . 3_546 C13 H56A 2.9068 no . 2_557 C13 H58A 3.3438 no . 2_557 C14 H57B 3.1732 no . 3_556 C15 H32B 3.4994 no . 3_546 C16 H30 3.5754 no . 1_565 C16 H57B 3.0408 no . 3_556 C17 H32B 3.4359 no . 3_546 C17 H55 3.1033 no . 2_557 C18 H56A 2.9310 no . 2_557 C21 H43 3.4692 no . 2_557 C21 H48 3.5393 no . 2_457 C22 H44 2.8395 no . 3_546 C22 H47 3.5542 no . 3_546 C23 H57B 3.3216 no . 3_556 C23 H58B 3.2460 no . 2_457 C24 H55 2.9656 no . 2_557 C26 H55 3.4048 no . 2_557 C27 H32B 3.0804 no . 3_546 C28 H43 3.4125 no . 2_557 C28 H48 3.5374 no . 2_457 C29 H56A 2.9953 no . 2_557 C29 H58A 2.8747 no . 2_557 C29 H58C 3.1105 no . 2_557 C30 H32C 3.4224 no . 3_546 C30 H38 3.1900 no . 1_545 C30 H44 3.3665 no . 1_545 C30 H50 3.0866 no . 3_646 C32 H34 3.2690 no . 3_556 C32 H57B 3.5176 no . 3_556 C33 H30 3.4152 no . 1_565 C33 H41 3.4968 no . 3_656 C33 H54A 3.5416 no . 3_656 C33 H57C 3.3987 no . 1_565 C34 H32A 3.3908 no . 3_546 C34 H32B 3.5244 no . 3_546 C34 H32C 3.0031 no . 3_546 C34 H50 3.0581 no . 3_646 C34 H55 3.5597 no . 2_557 C35 H43 3.4905 no . 2_557 C36 H50 3.3810 no . 3_656 C36 H54B 3.1680 no . 3_656 C36 H56A 3.1552 no . 2_557 C36 H58A 3.4509 no . 2_557 C36 H58C 2.9794 no . 2_557 C37 H45C 3.1357 no . 2_567 C37 H52 3.1025 no . 1_565 C37 H56A 3.1284 no . 2_557 C38 H30 3.3469 no . 1_565 C38 H45A 3.4794 no . 2_567 C38 H45C 3.2211 no . 2_567 C38 H50 3.2902 no . 3_656 C38 H51 3.4143 no . 3_656 C38 H52 3.3477 no . 1_565 C38 H56A 3.2559 no . 2_557 C39 H42 3.2937 no . 2_557 C39 H47 3.2021 no . 2_567 C39 H49 3.2762 no . 4_565 C39 H52 3.5674 no . 2_557 C39 H56A 3.5272 no . 2_557 C40 H56B 3.3169 no . 2_457 C40 H57B 3.4089 no . 3_556 C40 H58B 2.9410 no . 2_457 C40 H58C 3.0911 no . 2_457 C41 H54A 2.9521 no . 3_656 C42 H39C 3.1096 no . 2_457 C44 H22 3.3274 no . 3_556 C44 H30 3.1986 no . 1_565 C44 H52 3.2403 no . 1_565 C44 H57B 3.1335 no . 3_556 C45 H37 3.2023 no . 2_467 C45 H38 3.3896 no . 2_467 C46 H23 3.5828 no . 2_557 C46 H49 3.3776 no . 4_565 C47 H39B 3.2576 no . 2_467 C47 H49 3.5420 no . 3_556 C47 H52 3.1513 no . 1_565 C47 H57B 3.3496 no . 3_556 C47 H58C 3.5049 no . 2_457 C49 H39A 3.1489 no . 4_564 C49 H44 3.2970 no . 3_546 C49 H47 3.0368 no . 3_546 C49 H53 3.4253 no . 4_564 C50 H33A 3.5327 no . 3_646 C50 H34 3.4765 no . 3_656 C50 H36 3.1402 no . 3_646 C50 H38 3.1372 no . 3_646 C50 H54A 3.4679 no . 3_656 C51 H38 3.0822 no . 3_646 C51 H39A 3.4341 no . 4_564 C51 H53 3.5088 no . 4_564 C51 H55 3.5105 no . 4_564 C52 H37 3.3446 no . 1_545 C52 H38 3.3015 no . 1_545 C52 H39C 3.4732 no . 2_457 C53 H49 3.3263 no . 4_565 C53 H51 3.3782 no . 4_565 C53 H57A 3.2250 no . 4_555 C54 H36 3.1901 no . 3_646 C54 H41 3.3931 no . 3_646 C55 H51 3.0880 no . 4_565 C56 H39C 3.3570 no . 2_457 C56 H40 3.1032 no . 2_557 C57 H32C 3.3121 no . 3_546 C57 H33B 3.4000 no . 1_545 C57 H41 3.3719 no . 3_646 C57 H53 3.5835 no . 4_554 C57 H58C 3.4438 no . 4_554 C58 H29 3.3628 no . 2_457 C58 H40 2.9015 no . 2_557 C58 H57A 3.1892 no . 4_555 H22 C44 3.3274 no . 3_546 H22 H44 2.4257 no . 3_546 H23 O6 3.5876 no . 2_457 H23 C46 3.5828 no . 2_457 H23 H46 3.1385 no . 2_457 H23 H48 3.2753 no . 2_457 H23 H58B 3.0714 no . 2_457 H29 C58 3.3628 no . 2_557 H29 H54B 3.5052 no . 3_656 H29 H56A 3.4903 no . 2_557 H29 H58A 2.7174 no . 2_557 H29 H58C 3.1852 no . 2_557 H30 C16 3.5754 no . 1_545 H30 C33 3.4152 no . 1_545 H30 C38 3.3469 no . 1_545 H30 C44 3.1986 no . 1_545 H30 H32C 3.4238 no . 3_546 H30 H33A 3.0823 no . 1_545 H30 H33B 3.0084 no . 1_545 H30 H38 3.1337 no . 1_545 H30 H44 2.8257 no . 1_545 H30 H50 2.8343 no . 3_646 H32A C34 3.3908 no . 3_556 H32A H34 3.4415 no . 3_556 H32A H46 3.3461 no . 4_564 H32B O3 2.9567 no . 3_556 H32B C11 3.3819 no . 3_556 H32B C15 3.4994 no . 3_556 H32B C17 3.4359 no . 3_556 H32B C27 3.0804 no . 3_556 H32B C34 3.5244 no . 3_556 H32B H34 3.2365 no . 3_556 H32B H57B 3.5934 no . 3_556 H32C O3 3.0013 no . 3_556 H32C C30 3.4224 no . 3_556 H32C C34 3.0031 no . 3_556 H32C C57 3.3121 no . 3_556 H32C H30 3.4238 no . 3_556 H32C H34 2.6448 no . 3_556 H32C H57B 2.8807 no . 3_556 H32C H57C 3.0053 no . 3_556 H33A O4 3.5814 no . 3_656 H33A C50 3.5327 no . 3_656 H33A H30 3.0823 no . 1_565 H33A H41 3.2608 no . 3_656 H33A H50 2.9987 no . 3_656 H33A H54A 3.1848 no . 3_656 H33A H54B 3.3401 no . 3_656 H33B C57 3.4000 no . 1_565 H33B H30 3.0084 no . 1_565 H33B H41 3.2808 no . 3_656 H33B H50 3.4434 no . 3_656 H33B H53 3.4056 no . 4_564 H33B H57A 3.5674 no . 1_565 H33B H57C 2.5002 no . 1_565 H33C O4 2.6945 no . 3_656 H33C H41 3.3661 no . 3_656 H33C H53 2.9264 no . 4_564 H33C H54A 2.9988 no . 3_656 H34 C32 3.2690 no . 3_546 H34 C50 3.4765 no . 3_646 H34 H32A 3.4415 no . 3_546 H34 H32B 3.2365 no . 3_546 H34 H32C 2.6448 no . 3_546 H34 H50 2.7872 no . 3_646 H36 C50 3.1402 no . 3_656 H36 C54 3.1901 no . 3_656 H36 H50 2.8528 no . 3_656 H36 H54A 3.2213 no . 3_656 H36 H54B 2.3358 no . 3_656 H36 H58C 2.9509 no . 2_557 H37 C45 3.2023 no . 2_567 H37 C52 3.3446 no . 1_565 H37 H45A 3.1605 no . 2_567 H37 H45B 3.0644 no . 2_567 H37 H45C 2.8463 no . 2_567 H37 H52 2.9693 no . 1_565 H37 H56B 3.5001 no . 1_565 H38 C30 3.1900 no . 1_565 H38 C45 3.3896 no . 2_567 H38 C50 3.1372 no . 3_656 H38 C51 3.0822 no . 3_656 H38 C52 3.3015 no . 1_565 H38 H30 3.1337 no . 1_565 H38 H45A 2.8835 no . 2_567 H38 H45C 3.0250 no . 2_567 H38 H50 2.6620 no . 3_656 H38 H51 2.5538 no . 3_656 H38 H52 3.3727 no . 1_565 H39A C49 3.1489 no . 4_565 H39A C51 3.4341 no . 4_565 H39A H42 3.4525 no . 2_557 H39A H47 3.0221 no . 2_567 H39A H49 2.3966 no . 4_565 H39A H51 2.9842 no . 4_565 H39B C47 3.2576 no . 2_567 H39B H40 3.2418 no . 2_567 H39B H47 2.5486 no . 2_567 H39B H49 3.4433 no . 4_565 H39B H52 3.3686 no . 2_557 H39C O5 3.0761 no . 2_557 H39C C42 3.1096 no . 2_557 H39C C52 3.4732 no . 2_557 H39C C56 3.3570 no . 2_557 H39C H42 2.4229 no . 2_557 H39C H52 3.1504 no . 2_557 H39C H56A 2.8280 no . 2_557 H40 O6 3.0463 no . 2_457 H40 C56 3.1032 no . 2_457 H40 C58 2.9015 no . 2_457 H40 H39B 3.2418 no . 2_467 H40 H56B 2.4439 no . 2_457 H40 H58B 2.5056 no . 2_457 H40 H58C 2.7202 no . 2_457 H41 C33 3.4968 no . 3_646 H41 C54 3.3931 no . 3_656 H41 C57 3.3719 no . 3_656 H41 H33A 3.2608 no . 3_646 H41 H33B 3.2808 no . 3_646 H41 H33C 3.3661 no . 3_646 H41 H54A 2.6268 no . 3_656 H41 H57A 3.3049 no . 3_656 H41 H57C 2.9474 no . 3_656 H42 C39 3.2937 no . 2_457 H42 H39A 3.4525 no . 2_457 H42 H39C 2.4229 no . 2_457 H42 H48 3.5023 no . 2_457 H43 O6 2.8504 no . 2_457 H43 C21 3.4692 no . 2_457 H43 C28 3.4125 no . 2_457 H43 C35 3.4905 no . 2_457 H44 C22 2.8395 no . 3_556 H44 C30 3.3665 no . 1_565 H44 C49 3.2970 no . 3_556 H44 H22 2.4257 no . 3_556 H44 H30 2.8257 no . 1_565 H44 H49 3.2667 no . 3_556 H44 H52 3.2536 no . 1_565 H44 H57B 3.5785 no . 3_556 H45A O6 3.1210 no . 2_457 H45A C38 3.4794 no . 2_467 H45A H37 3.1605 no . 2_467 H45A H38 2.8835 no . 2_467 H45A H51 2.8784 no . 4_565 H45B O6 2.7650 no . 2_457 H45B H37 3.0644 no . 2_467 H45B H56B 3.5829 no . 2_457 H45C C37 3.1357 no . 2_467 H45C C38 3.2211 no . 2_467 H45C H37 2.8463 no . 2_467 H45C H38 3.0250 no . 2_467 H45C H56A 3.4391 no . 1_565 H45C H56B 3.4631 no . 1_565 H46 H23 3.1385 no . 2_557 H46 H32A 3.3461 no . 4_565 H46 H49 3.4698 no . 4_565 H46 H57A 3.5791 no . 4_555 H47 C22 3.5542 no . 3_556 H47 C39 3.2021 no . 2_467 H47 C49 3.0368 no . 3_556 H47 H39A 3.0221 no . 2_467 H47 H39B 2.5486 no . 2_467 H47 H49 2.7702 no . 3_556 H47 H52 3.0640 no . 1_565 H47 H58C 3.4962 no . 2_457 H48 C21 3.5393 no . 2_557 H48 C28 3.5374 no . 2_557 H48 H23 3.2753 no . 2_557 H48 H42 3.5023 no . 2_557 H49 C39 3.2762 no . 4_564 H49 C46 3.3776 no . 4_564 H49 C47 3.5420 no . 3_546 H49 C53 3.3263 no . 4_564 H49 H39A 2.3966 no . 4_564 H49 H39B 3.4433 no . 4_564 H49 H44 3.2667 no . 3_546 H49 H46 3.4698 no . 4_564 H49 H47 2.7702 no . 3_546 H49 H53 3.3938 no . 4_564 H50 O4 3.3527 no . 3_656 H50 C30 3.0866 no . 3_656 H50 C34 3.0581 no . 3_656 H50 C36 3.3810 no . 3_646 H50 C38 3.2902 no . 3_646 H50 H30 2.8343 no . 3_656 H50 H33A 2.9987 no . 3_646 H50 H33B 3.4434 no . 3_646 H50 H34 2.7871 no . 3_656 H50 H36 2.8528 no . 3_646 H50 H38 2.6620 no . 3_646 H50 H54A 3.5233 no . 3_656 H50 H57C 3.5943 no . 3_656 H51 C38 3.4143 no . 3_646 H51 C53 3.3782 no . 4_564 H51 C55 3.0880 no . 4_564 H51 H38 2.5538 no . 3_646 H51 H39A 2.9842 no . 4_564 H51 H45A 2.8784 no . 4_564 H51 H53 3.5464 no . 4_564 H51 H55 3.0514 no . 4_564 H52 C37 3.1025 no . 1_545 H52 C38 3.3477 no . 1_545 H52 C39 3.5674 no . 2_457 H52 C44 3.2403 no . 1_545 H52 C47 3.1513 no . 1_545 H52 H37 2.9693 no . 1_545 H52 H38 3.3727 no . 1_545 H52 H39B 3.3686 no . 2_457 H52 H39C 3.1504 no . 2_457 H52 H44 3.2536 no . 1_545 H52 H47 3.0640 no . 1_545 H53 O4 2.9947 no . 2_457 H53 C49 3.4253 no . 4_565 H53 C51 3.5088 no . 4_565 H53 C57 3.5835 no . 4_555 H53 H33B 3.4056 no . 4_565 H53 H33C 2.9264 no . 4_565 H53 H49 3.3938 no . 4_565 H53 H51 3.5464 no . 4_565 H53 H57A 2.8366 no . 4_555 H53 H57C 3.5048 no . 4_555 H54A C33 3.5416 no . 3_646 H54A C41 2.9521 no . 3_646 H54A C50 3.4679 no . 3_646 H54A H33A 3.1848 no . 3_646 H54A H33C 2.9988 no . 3_646 H54A H36 3.2213 no . 3_646 H54A H41 2.6268 no . 3_646 H54A H50 3.5233 no . 3_646 H54B C36 3.1680 no . 3_646 H54B H29 3.5052 no . 3_646 H54B H33A 3.3401 no . 3_646 H54B H36 2.3358 no . 3_646 H54B H58C 2.9143 no . 4_554 H55 O4 3.0330 no . 2_457 H55 C17 3.1033 no . 2_457 H55 C24 2.9656 no . 2_457 H55 C26 3.4048 no . 2_457 H55 C34 3.5597 no . 2_457 H55 C51 3.5105 no . 4_565 H55 H51 3.0514 no . 4_565 H56A C13 2.9068 no . 2_457 H56A C18 2.9310 no . 2_457 H56A C29 2.9953 no . 2_457 H56A C36 3.1552 no . 2_457 H56A C37 3.1284 no . 2_457 H56A C38 3.2559 no . 2_457 H56A C39 3.5272 no . 2_457 H56A H29 3.4903 no . 2_457 H56A H39C 2.8280 no . 2_457 H56A H45C 3.4391 no . 1_545 H56B C40 3.3169 no . 2_557 H56B H37 3.5001 no . 1_545 H56B H40 2.4439 no . 2_557 H56B H45B 3.5829 no . 2_557 H56B H45C 3.4631 no . 1_545 H57A C53 3.2250 no . 4_554 H57A C58 3.1892 no . 4_554 H57A H33B 3.5674 no . 1_545 H57A H41 3.3049 no . 3_646 H57A H46 3.5791 no . 4_554 H57A H53 2.8366 no . 4_554 H57A H58A 3.0632 no . 4_554 H57A H58B 3.0972 no . 4_554 H57A H58C 2.8688 no . 4_554 H57B C14 3.1732 no . 3_546 H57B C16 3.0408 no . 3_546 H57B C23 3.3216 no . 3_546 H57B C32 3.5176 no . 3_546 H57B C40 3.4089 no . 3_546 H57B C44 3.1335 no . 3_546 H57B C47 3.3496 no . 3_546 H57B H32B 3.5934 no . 3_546 H57B H32C 2.8807 no . 3_546 H57B H44 3.5785 no . 3_546 H57B H58C 3.4508 no . 4_554 H57C C33 3.3987 no . 1_545 H57C H32C 3.0053 no . 3_546 H57C H33B 2.5002 no . 1_545 H57C H41 2.9474 no . 3_646 H57C H50 3.5943 no . 3_646 H57C H53 3.5048 no . 4_554 H58A C13 3.3438 no . 2_457 H58A C29 2.8747 no . 2_457 H58A C36 3.4509 no . 2_457 H58A H29 2.7174 no . 2_457 H58A H57A 3.0632 no . 4_555 H58B C23 3.2460 no . 2_557 H58B C40 2.9410 no . 2_557 H58B H23 3.0714 no . 2_557 H58B H40 2.5056 no . 2_557 H58B H57A 3.0972 no . 4_555 H58C C29 3.1105 no . 2_457 H58C C36 2.9794 no . 2_457 H58C C40 3.0911 no . 2_557 H58C C47 3.5049 no . 2_557 H58C C57 3.4438 no . 4_555 H58C H29 3.1852 no . 2_457 H58C H36 2.9509 no . 2_457 H58C H40 2.7202 no . 2_557 H58C H47 3.4962 no . 2_557 H58C H54B 2.9143 no . 4_555 H58C H57A 2.8688 no . 4_555 H58C H57B 3.4508 no . 4_555 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================