# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1642 # CIF-file generated for Compound 5 #======================================================================= data_global #======================================================================= # 0. AUDIT DETAILS _audit_creation_date 'Thu Nov 19 10:54:55 1998' _audit_creation_method 'PLATON option' _audit_update_record ; 26-Jan-98 Updated by the Author M.S. ; #======================================================================= # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for X-ray correspondence ; Spiegler Michael Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; _publ_contact_author_email 'spiegler@trillian.anorg.chemie.tu-muenchen.de' _publ_contact_author_fax '089 289 13473' _publ_contact_author_phone '089 289 14378' _publ_requested_journal 'Dalton Transactions' _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? ; #======================================================================= # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Grafting of bulky rare earth metal complexes onto mesoporous silicate MCM-41 ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Anwander R.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Spiegler M.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Gvrlitzer H. W.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Palm C.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; 'Runte O.' ; Anorganisch-chemisches Institut der Technischen Universit\"at M\"unchen Lichtenbergstrasse 4 D-85747 Garching bei M\"unchen ; #======================================================================= data_Compound5 #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H72 N3 O4 Si Y' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C56 H72 N3 O4 Si Y' _chemical_formula_weight 968.17 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Y Y -2.7962 3.5667 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 11.1378(2) _cell_length_b 16.8068(5) _cell_length_c 18.0549(5) _cell_angle_alpha 108.2181(10) _cell_angle_beta 102.6746(15) _cell_angle_gamma 106.0520(16) _cell_volume 2906.80(14) _cell_formula_units_Z 2 _cell_measurement_temperature 193 _cell_measurement_reflns_used 23851 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 26.37 _cell_special_details ; ? ; _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.13 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.106 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1028 _exptl_absorpt_coefficient_mu 1.07 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type 4none4 _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 193 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'NONIUS FR 591 rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 18260 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min 13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.56 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max 0.78 _diffrn_measured_fraction_theta_full 0.78 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 11174 # number of observed reflections (> n sig(I)) _reflns_number_gt 9633 _reflns_threshold_expression >2sigma(i) _computing_data_collection '4Collect (Nonius)4 ' _computing_cell_refinement '4Scalepack (HKL)4' _computing_data_reduction '4Denzo (HKL)4' _computing_structure_solution ' 4SIR92 (Giacovazzo)4' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'PLATON (Spek, 1990)' #======================================================================= # 8. REFINEMENT DATA _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+4.1854P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'no refinement of H parameters4' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 11174 _refine_ls_number_parameters 583 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.1433 _refine_ls_wR_factor_gt 0.1369 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.697 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.066 #======================================================================= # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Y Y Uani 0.95601(3) 0.71546(2) 0.23445(2) 1.000 0.0295(1) Si Si Uani 0.74477(8) 0.84375(6) 0.27857(5) 1.000 0.0351(3) O1 O Uani 0.8187(2) 0.77612(15) 0.25471(13) 1.000 0.0405(7) O2 O Uani 0.8692(2) 0.60635(14) 0.27327(12) 1.000 0.0352(6) O12 O Uani 0.9937(2) 0.74461(13) 0.12853(12) 1.000 0.0352(6) O32 O Uani 1.1250(2) 0.65383(17) 0.22387(15) 1.000 0.0456(8) N7 N Uani 1.0827(3) 0.76395(18) 0.38291(15) 1.000 0.0392(8) N10 N Uani 1.1245(2) 0.86932(17) 0.29183(15) 1.000 0.0358(7) N37 N Uani 0.7950(3) 0.5794(2) 0.10313(17) 1.000 0.0590(10) C1 C Uani 0.9434(3) 0.6512(2) 0.41870(19) 1.000 0.0403(10) C2 C Uani 0.8543(3) 0.5919(2) 0.33788(18) 1.000 0.0352(9) C3 C Uani 0.7478(3) 0.5158(2) 0.3308(2) 1.000 0.0447(11) C4 C Uani 0.7381(4) 0.5047(3) 0.4019(2) 1.000 0.0509(11) C5 C Uani 0.8265(4) 0.5612(3) 0.4818(2) 1.000 0.0502(11) C6 C Uani 0.9279(4) 0.6340(3) 0.4880(2) 1.000 0.0479(11) C7 C Uani 1.0538(3) 0.7301(2) 0.43391(18) 1.000 0.0425(10) C8 C Uani 1.2027(3) 0.8459(2) 0.4159(2) 1.000 0.0485(10) C9 C Uani 1.1712(4) 0.9123(2) 0.38237(19) 1.000 0.0468(10) C10 C Uani 1.1646(3) 0.9194(2) 0.2547(2) 1.000 0.0386(9) C11 C Uani 1.1354(3) 0.8957(2) 0.16703(19) 1.000 0.0360(9) C12 C Uani 1.0534(3) 0.80769(19) 0.10681(18) 1.000 0.0324(9) C13 C Uani 1.0408(3) 0.7909(2) 0.02231(18) 1.000 0.0340(9) C14 C Uani 1.1055(3) 0.8618(2) 0.0041(2) 1.000 0.0400(10) C15 C Uani 1.1829(3) 0.9492(2) 0.0621(2) 1.000 0.0439(11) C16 C Uani 1.1965(3) 0.9641(2) 0.1428(2) 1.000 0.0436(10) C17 C Uani 0.6480(4) 0.4489(3) 0.2454(2) 1.000 0.0570(11) C18 C Uani 0.5758(4) 0.4977(3) 0.2043(3) 1.000 0.0662(14) C19 C Uani 0.7223(5) 0.4071(3) 0.1922(2) 1.000 0.0670(14) C20 C Uani 0.5417(6) 0.3726(4) 0.2504(3) 1.000 0.102(2) C21 C Uani 0.8077(5) 0.5430(3) 0.5575(2) 1.000 0.0630(16) C22A C Uiso 0.7516(13) 0.6079(9) 0.6042(8) 0.507(16) 0.079(3) C23A C Uiso 0.7152(15) 0.4479(8) 0.5374(8) 0.507(16) 0.090(4) C24A C Uiso 0.9413(9) 0.5564(7) 0.6179(6) 0.507(16) 0.061(3) C25 C Uani 0.9565(3) 0.6972(2) -0.04598(18) 1.000 0.0388(9) C26 C Uani 1.0094(4) 0.6272(2) -0.0289(2) 1.000 0.0478(11) C27 C Uani 0.8118(3) 0.6731(2) -0.0492(2) 1.000 0.0460(10) C28 C Uani 0.9593(5) 0.6921(3) -0.1318(2) 1.000 0.0605(13) C29 C Uani 1.2527(4) 1.0237(3) 0.0363(3) 1.000 0.0555(14) C30A C Uiso 1.1537(9) 1.0294(6) -0.0339(6) 0.544(7) 0.071(2) C31A C Uiso 1.3616(10) 1.0056(7) 0.0115(7) 0.544(7) 0.085(3) C32A C Uiso 1.2947(12) 1.1189(7) 0.1039(7) 0.544(7) 0.094(3) C33 C Uani 1.2380(4) 0.6912(3) 0.2009(3) 1.000 0.0573(16) C34 C Uani 1.3383(5) 0.6618(5) 0.2343(4) 1.000 0.099(3) C35 C Uani 1.2771(4) 0.5849(3) 0.2519(3) 1.000 0.0607(14) C36 C Uani 1.1484(4) 0.5915(3) 0.2600(3) 1.000 0.0546(12) C37 C Uani 0.7227(4) 0.5190(3) 0.0462(2) 1.000 0.0592(14) C38 C Uani 0.6263(7) 0.4416(3) -0.0270(3) 1.000 0.104(2) C41 C Uani 0.6699(3) 0.8243(2) 0.35844(19) 1.000 0.0439(10) C42 C Uani 0.6142(4) 0.8801(3) 0.4019(2) 1.000 0.0570(13) C43 C Uani 0.5608(4) 0.8595(4) 0.4599(2) 1.000 0.0744(16) C44 C Uani 0.5618(5) 0.7846(4) 0.4743(3) 1.000 0.083(2) C45 C Uani 0.6160(4) 0.7297(4) 0.4329(3) 1.000 0.0770(19) C46 C Uani 0.6697(4) 0.7493(3) 0.3760(2) 1.000 0.0538(14) C51 C Uani 0.8651(3) 0.9637(2) 0.3216(2) 1.000 0.0420(10) C52 C Uani 0.9147(4) 0.9981(3) 0.2693(2) 1.000 0.0556(12) C53 C Uani 1.0157(5) 1.0822(3) 0.2998(3) 1.000 0.0699(16) C54 C Uani 1.0678(4) 1.1338(3) 0.3835(3) 1.000 0.0729(16) C55 C Uani 1.0209(4) 1.1021(3) 0.4367(3) 1.000 0.0681(16) C56 C Uani 0.9197(4) 1.0180(3) 0.4065(2) 1.000 0.0533(11) C61 C Uani 0.6140(3) 0.8241(2) 0.18172(18) 1.000 0.0349(9) C62 C Uani 0.6298(3) 0.7858(2) 0.10552(19) 1.000 0.0399(10) C63 C Uani 0.5380(3) 0.7714(2) 0.0325(2) 1.000 0.0447(10) C64 C Uani 0.4292(3) 0.7937(2) 0.0331(2) 1.000 0.0465(11) C65 C Uani 0.4110(4) 0.8319(3) 0.1073(2) 1.000 0.0494(11) C66 C Uani 0.5028(3) 0.8468(2) 0.1803(2) 1.000 0.0434(10) C32B C Uiso 1.2030(16) 1.0932(10) 0.0498(10) 0.456(7) 0.112(5) C24B C Uiso 0.7722(13) 0.4392(7) 0.5353(7) 0.493(16) 0.073(3) C22B C Uiso 0.6872(14) 0.5626(10) 0.5715(9) 0.493(16) 0.086(4) C23B C Uiso 0.9261(12) 0.5977(11) 0.6329(8) 0.493(16) 0.090(4) C30B C Uiso 1.2696(14) 0.9843(9) -0.0527(8) 0.456(7) 0.097(4) C31B C Uiso 1.4053(10) 1.0655(7) 0.0883(7) 0.456(7) 0.071(3) H6 H Uiso 0.98860 0.67360 0.54010 1.000 0.0570 H4 H Uiso 0.66720 0.45580 0.39640 1.000 0.0610 H14 H Uiso 1.09640 0.85010 -0.05110 1.000 0.0480 H7 H Uiso 1.11200 0.76050 0.48810 1.000 0.0510 H8A H Uiso 1.27360 0.83110 0.39930 1.000 0.0580 H8B H Uiso 1.23140 0.87210 0.47590 1.000 0.0580 H9A H Uiso 1.10330 0.92930 0.40110 1.000 0.0560 H9B H Uiso 1.24990 0.96640 0.40200 1.000 0.0560 H10 H Uiso 1.21980 0.97880 0.28870 1.000 0.0460 H19C H Uiso 0.78690 0.45380 0.18620 1.000 0.1010 H20A H Uiso 0.48190 0.33230 0.19560 1.000 0.1530 H20B H Uiso 0.49330 0.39740 0.28300 1.000 0.1530 H20C H Uiso 0.58300 0.34000 0.27560 1.000 0.1530 H22A H Uiso 0.74000 0.59610 0.65140 0.507(16) 0.1180 H22B H Uiso 0.66760 0.59970 0.56830 0.507(16) 0.1180 H22C H Uiso 0.81190 0.66890 0.62240 0.507(16) 0.1180 H23A H Uiso 0.70850 0.44200 0.58770 0.507(16) 0.1350 H23B H Uiso 0.74970 0.40510 0.51000 0.507(16) 0.1350 H23C H Uiso 0.62900 0.43640 0.50180 0.507(16) 0.1350 H24A H Uiso 0.92670 0.54460 0.66450 0.507(16) 0.0920 H24B H Uiso 1.00190 0.61740 0.63660 0.507(16) 0.0920 H24C H Uiso 0.97790 0.51560 0.58990 0.507(16) 0.0920 H26A H Uiso 0.95630 0.56850 -0.07190 1.000 0.0720 H26B H Uiso 1.00520 0.62660 0.02350 1.000 0.0720 H26C H Uiso 1.09970 0.64260 -0.02770 1.000 0.0720 H27A H Uiso 0.75900 0.61440 -0.09220 1.000 0.0690 H27B H Uiso 0.77960 0.71690 -0.06060 1.000 0.0690 H27C H Uiso 0.80620 0.67290 0.00300 1.000 0.0690 H28A H Uiso 0.90520 0.63230 -0.17250 1.000 0.0910 H28B H Uiso 1.04890 0.70620 -0.13200 1.000 0.0910 H28C H Uiso 0.92570 0.73470 -0.14490 1.000 0.0910 H30A H Uiso 1.08340 1.04180 -0.01600 0.544(7) 0.1070 H30B H Uiso 1.11750 0.97300 -0.08130 0.544(7) 0.1070 H30C H Uiso 1.19830 1.07690 -0.04850 0.544(7) 0.1070 H31A H Uiso 1.40520 1.05200 -0.00450 0.544(7) 0.1280 H31B H Uiso 1.32760 0.94820 -0.03440 0.544(7) 0.1280 H31C H Uiso 1.42380 1.00460 0.05710 0.544(7) 0.1280 H32A H Uiso 1.21850 1.12670 0.11690 0.544(7) 0.1420 H32B H Uiso 1.33220 1.16350 0.08420 0.544(7) 0.1420 H32C H Uiso 1.35940 1.12570 0.15270 0.544(7) 0.1420 H33A H Uiso 1.21410 0.66930 0.14120 1.000 0.0690 H33B H Uiso 1.26940 0.75650 0.22380 1.000 0.0690 H34A H Uiso 1.40360 0.71040 0.28470 1.000 0.1190 H34B H Uiso 1.38290 0.64500 0.19490 1.000 0.1190 H35A H Uiso 1.33300 0.58780 0.30290 1.000 0.0730 H35B H Uiso 1.26140 0.52890 0.20720 1.000 0.0730 H36A H Uiso 1.07690 0.53290 0.23080 1.000 0.0650 H36B H Uiso 1.15470 0.61390 0.31770 1.000 0.0650 H38A H Uiso 0.54280 0.42340 -0.01810 1.000 0.1560 H38B H Uiso 0.65730 0.39260 -0.03730 1.000 0.1560 H38C H Uiso 0.61520 0.45790 -0.07380 1.000 0.1560 H42 H Uiso 0.61250 0.93100 0.39210 1.000 0.0680 H43 H Uiso 0.52440 0.89710 0.48890 1.000 0.0890 H44 H Uiso 0.52540 0.77100 0.51260 1.000 0.1000 H45 H Uiso 0.61660 0.67880 0.44300 1.000 0.0930 H46 H Uiso 0.70700 0.71130 0.34850 1.000 0.0650 H52 H Uiso 0.87940 0.96420 0.21250 1.000 0.0670 H53 H Uiso 1.04810 1.10360 0.26360 1.000 0.0840 H54 H Uiso 1.13500 1.19030 0.40390 1.000 0.0870 H55 H Uiso 1.05680 1.13690 0.49340 1.000 0.0820 H56 H Uiso 0.88770 0.99740 0.44320 1.000 0.0640 H62 H Uiso 0.70300 0.76970 0.10390 1.000 0.0480 H63 H Uiso 0.55060 0.74610 -0.01750 1.000 0.0540 H64 H Uiso 0.36770 0.78330 -0.01640 1.000 0.0560 H65 H Uiso 0.33740 0.84750 0.10810 1.000 0.0590 H66 H Uiso 0.48990 0.87280 0.23010 1.000 0.0520 H16 H Uiso 1.24800 1.02150 0.18330 1.000 0.0520 H18A H Uiso 0.51360 0.45550 0.15090 1.000 0.1000 H18B H Uiso 0.63920 0.54500 0.19820 1.000 0.1000 H18C H Uiso 0.52940 0.52320 0.23820 1.000 0.1000 H19A H Uiso 0.66040 0.36490 0.13860 1.000 0.1010 H19B H Uiso 0.76600 0.37630 0.21840 1.000 0.1010 H22D H Uiso 0.61130 0.52660 0.52230 0.493(16) 0.1290 H22E H Uiso 0.70370 0.62540 0.58450 0.493(16) 0.1290 H22F H Uiso 0.67070 0.54830 0.61670 0.493(16) 0.1290 H23D H Uiso 0.90960 0.58400 0.67840 0.493(16) 0.1340 H23E H Uiso 0.94450 0.66070 0.64570 0.493(16) 0.1340 H23F H Uiso 1.00090 0.58390 0.62350 0.493(16) 0.1340 H24D H Uiso 0.69420 0.40550 0.48710 0.493(16) 0.1100 H24E H Uiso 0.75590 0.42570 0.58090 0.493(16) 0.1100 H24F H Uiso 0.84470 0.42320 0.52440 0.493(16) 0.1100 H30D H Uiso 1.30280 0.93680 -0.05570 0.456(7) 0.1460 H30E H Uiso 1.33080 1.03160 -0.06000 0.456(7) 0.1460 H30F H Uiso 1.18520 0.96090 -0.09540 0.456(7) 0.1460 H31D H Uiso 1.44180 1.01930 0.07710 0.456(7) 0.1060 H31E H Uiso 1.41700 1.09030 0.14620 0.456(7) 0.1060 H31F H Uiso 1.45000 1.11250 0.07310 0.456(7) 0.1060 H32D H Uiso 1.24950 1.13770 0.03270 0.456(7) 0.1680 H32E H Uiso 1.21550 1.12080 0.10760 0.456(7) 0.1680 H32F H Uiso 1.11020 1.06870 0.01840 0.456(7) 0.1680 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 Y 0.0277(2) 0.0327(2) 0.0234(1) 0.0077(1) 0.0067(1) 0.0099(1) Si 0.0304(4) 0.0403(5) 0.0299(4) 0.0082(3) 0.0077(3) 0.0147(4) O1 0.0346(12) 0.0444(12) 0.0406(12) 0.0126(10) 0.0112(9) 0.0181(10) O2 0.0377(11) 0.0390(11) 0.0245(10) 0.0119(9) 0.0071(8) 0.0115(9) O12 0.0393(12) 0.0295(10) 0.0300(10) 0.0089(8) 0.0102(9) 0.0074(9) O32 0.0464(13) 0.0585(14) 0.0549(14) 0.0336(12) 0.0290(11) 0.0306(12) N7 0.0352(14) 0.0457(15) 0.0273(12) 0.0088(11) 0.0046(11) 0.0128(12) N10 0.0325(13) 0.0343(13) 0.0277(12) 0.0034(10) 0.0067(10) 0.0069(11) N37 0.074(2) 0.0466(17) 0.0286(14) 0.0105(13) 0.0111(14) -0.0078(16) C1 0.0432(18) 0.0497(18) 0.0287(15) 0.0149(14) 0.0099(13) 0.0210(15) C2 0.0355(16) 0.0429(17) 0.0293(14) 0.0150(13) 0.0102(12) 0.0175(14) C3 0.0432(19) 0.053(2) 0.0362(17) 0.0199(15) 0.0114(14) 0.0143(16) C4 0.052(2) 0.060(2) 0.0449(19) 0.0300(17) 0.0177(16) 0.0152(18) C5 0.056(2) 0.067(2) 0.0376(18) 0.0267(17) 0.0188(16) 0.0281(19) C6 0.056(2) 0.060(2) 0.0292(16) 0.0161(15) 0.0114(15) 0.0280(18) C7 0.0444(18) 0.0501(19) 0.0219(14) 0.0064(13) 0.0021(13) 0.0176(15) C8 0.0365(18) 0.058(2) 0.0286(16) 0.0082(15) -0.0010(13) 0.0049(16) C9 0.0457(19) 0.0415(18) 0.0301(16) 0.0003(13) 0.0055(14) 0.0044(15) C10 0.0356(17) 0.0292(15) 0.0396(16) 0.0046(13) 0.0098(13) 0.0082(13) C11 0.0351(16) 0.0323(15) 0.0382(16) 0.0117(13) 0.0112(13) 0.0127(13) C12 0.0308(15) 0.0328(15) 0.0359(15) 0.0137(12) 0.0123(12) 0.0142(12) C13 0.0344(16) 0.0358(15) 0.0354(15) 0.0162(13) 0.0130(13) 0.0150(13) C14 0.0407(18) 0.0445(18) 0.0417(17) 0.0233(15) 0.0142(14) 0.0187(15) C15 0.0409(18) 0.0431(18) 0.052(2) 0.0268(16) 0.0132(15) 0.0146(15) C16 0.0397(18) 0.0325(16) 0.053(2) 0.0158(15) 0.0119(15) 0.0097(14) C17 0.051(2) 0.061(2) 0.0417(19) 0.0244(17) 0.0067(16) -0.0016(18) C18 0.041(2) 0.098(3) 0.049(2) 0.035(2) 0.0063(17) 0.011(2) C19 0.089(3) 0.045(2) 0.042(2) 0.0101(17) 0.007(2) 0.009(2) C20 0.089(4) 0.093(4) 0.070(3) 0.039(3) 0.003(3) -0.033(3) C21 0.073(3) 0.084(3) 0.046(2) 0.037(2) 0.026(2) 0.032(2) C25 0.0456(18) 0.0387(16) 0.0295(15) 0.0135(13) 0.0118(13) 0.0125(14) C26 0.061(2) 0.0406(18) 0.0415(18) 0.0118(15) 0.0187(16) 0.0226(17) C27 0.0435(19) 0.0448(18) 0.0396(17) 0.0147(15) 0.0056(14) 0.0106(15) C28 0.082(3) 0.056(2) 0.0337(18) 0.0172(16) 0.0183(18) 0.013(2) C29 0.053(2) 0.047(2) 0.075(3) 0.037(2) 0.0233(19) 0.0150(17) C33 0.050(2) 0.074(3) 0.073(3) 0.043(2) 0.037(2) 0.031(2) C34 0.060(3) 0.148(5) 0.155(6) 0.110(5) 0.056(3) 0.060(3) C35 0.054(2) 0.062(2) 0.077(3) 0.032(2) 0.021(2) 0.033(2) C36 0.067(2) 0.065(2) 0.063(2) 0.040(2) 0.036(2) 0.042(2) C37 0.080(3) 0.045(2) 0.040(2) 0.0199(17) 0.0169(19) 0.004(2) C38 0.140(5) 0.049(3) 0.057(3) 0.003(2) -0.013(3) -0.004(3) C41 0.0305(16) 0.060(2) 0.0302(15) 0.0097(15) 0.0057(13) 0.0140(15) C42 0.0404(19) 0.073(3) 0.0382(18) 0.0034(17) 0.0114(15) 0.0161(18) C43 0.036(2) 0.107(4) 0.039(2) -0.007(2) 0.0116(16) 0.009(2) C44 0.057(3) 0.119(5) 0.046(2) 0.027(3) 0.016(2) 0.001(3) C45 0.057(3) 0.106(4) 0.056(3) 0.043(3) 0.011(2) 0.007(3) C46 0.0396(19) 0.072(3) 0.046(2) 0.0267(19) 0.0085(16) 0.0163(18) C51 0.0362(17) 0.0418(17) 0.0396(17) 0.0082(14) 0.0060(14) 0.0168(14) C52 0.054(2) 0.048(2) 0.049(2) 0.0099(17) 0.0122(17) 0.0110(17) C53 0.065(3) 0.052(2) 0.085(3) 0.026(2) 0.024(2) 0.013(2) C54 0.054(3) 0.038(2) 0.092(3) 0.006(2) 0.004(2) 0.0059(18) C55 0.055(3) 0.053(2) 0.059(3) -0.006(2) -0.003(2) 0.016(2) C56 0.047(2) 0.050(2) 0.0443(19) 0.0034(16) 0.0035(16) 0.0182(17) C61 0.0325(16) 0.0313(14) 0.0343(15) 0.0096(12) 0.0087(12) 0.0083(12) C62 0.0359(17) 0.0415(17) 0.0366(16) 0.0111(14) 0.0091(13) 0.0136(14) C63 0.047(2) 0.0443(18) 0.0313(16) 0.0105(14) 0.0093(14) 0.0084(15) C64 0.0417(19) 0.0489(19) 0.0417(18) 0.0238(16) 0.0023(15) 0.0089(16) C65 0.0409(19) 0.058(2) 0.055(2) 0.0268(18) 0.0114(16) 0.0253(17) C66 0.0423(18) 0.0497(19) 0.0396(17) 0.0155(15) 0.0119(14) 0.0230(16) #======================================================================= # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y O1 2.094(2) . . yes Y O2 2.216(2) . . yes Y O12 2.213(2) . . yes Y O32 2.401(3) . . yes Y N7 2.486(3) . . yes Y N10 2.464(3) . . yes Y N37 2.558(3) . . yes Si O1 1.588(3) . . yes Si C41 1.885(3) . . yes Si C51 1.880(4) . . yes Si C61 1.882(3) . . yes O2 C2 1.299(4) . . yes O12 C12 1.306(4) . . yes O32 C33 1.451(6) . . yes O32 C36 1.447(6) . . yes N7 C7 1.277(4) . . yes N7 C8 1.469(5) . . yes N10 C9 1.465(4) . . yes N10 C10 1.278(4) . . yes N37 C37 1.126(5) . . yes C1 C2 1.420(4) . . no C1 C6 1.404(5) . . no C1 C7 1.438(5) . . no C2 C3 1.432(5) . . no C3 C4 1.376(5) . . no C3 C17 1.533(5) . . no C4 C5 1.398(5) . . no C5 C6 1.371(7) . . no C5 C21 1.535(6) . . no C8 C9 1.510(5) . . no C10 C11 1.442(4) . . no C11 C12 1.420(5) . . no C11 C16 1.410(5) . . no C12 C13 1.429(4) . . no C13 C14 1.386(5) . . no C13 C25 1.530(5) . . no C14 C15 1.393(5) . . no C15 C16 1.365(5) . . no C15 C29 1.541(6) . . no C17 C18 1.534(7) . . no C17 C19 1.533(7) . . no C17 C20 1.528(8) . . no C21 C22A 1.525(16) . . no C21 C23A 1.520(15) . . no C21 C24A 1.550(12) . . no C21 C22B 1.521(18) . . no C21 C23B 1.482(14) . . no C21 C24B 1.572(13) . . no C25 C26 1.535(5) . . no C25 C27 1.532(5) . . no C25 C28 1.533(5) . . no C29 C30A 1.534(11) . . no C29 C31A 1.456(13) . . no C29 C32A 1.544(13) . . no C29 C30B 1.610(15) . . no C29 C31B 1.578(13) . . no C29 C32B 1.403(19) . . no C33 C34 1.432(9) . . no C34 C35 1.449(10) . . no C35 C36 1.503(7) . . no C37 C38 1.457(7) . . no C41 C42 1.398(6) . . no C41 C46 1.392(6) . . no C42 C43 1.399(6) . . no C43 C44 1.365(9) . . no C44 C45 1.360(8) . . no C45 C46 1.376(7) . . no C51 C52 1.387(6) . . no C51 C56 1.401(5) . . no C52 C53 1.389(7) . . no C53 C54 1.375(7) . . no C54 C55 1.366(7) . . no C55 C56 1.390(7) . . no C61 C62 1.398(4) . . no C61 C66 1.391(5) . . no C62 C63 1.384(5) . . no C63 C64 1.365(5) . . no C64 C65 1.379(5) . . no C65 C66 1.381(5) . . no C4 H4 0.9298 . . no C6 H6 0.9303 . . no C7 H7 0.9298 . . no C8 H8A 0.9701 . . no C8 H8B 0.9703 . . no C9 H9A 0.9691 . . no C9 H9B 0.9706 . . no C10 H10 0.9291 . . no C14 H14 0.9297 . . no C16 H16 0.9291 . . no C18 H18A 0.9592 . . no C18 H18B 0.9598 . . no C18 H18C 0.9605 . . no C19 H19A 0.9605 . . no C19 H19B 0.9592 . . no C19 H19C 0.9594 . . no C20 H20A 0.9610 . . no C20 H20B 0.9596 . . no C20 H20C 0.9603 . . no C22A H22A 0.9602 . . no C22A H22B 0.9598 . . no C22A H22C 0.9601 . . no C22B H22F 0.9600 . . no C22B H22D 0.9599 . . no C22B H22E 0.9601 . . no C23A H23A 0.9603 . . no C23A H23B 0.9610 . . no C23A H23C 0.9598 . . no C23B H23F 0.9597 . . no C23B H23D 0.9606 . . no C23B H23E 0.9606 . . no C24A H24A 0.9593 . . no C24A H24C 0.9593 . . no C24A H24B 0.9600 . . no C24B H24E 0.9601 . . no C24B H24D 0.9596 . . no C24B H24F 0.9591 . . no C26 H26A 0.9606 . . no C26 H26B 0.9605 . . no C26 H26C 0.9602 . . no C27 H27A 0.9601 . . no C27 H27B 0.9598 . . no C27 H27C 0.9591 . . no C28 H28C 0.9612 . . no C28 H28B 0.9609 . . no C28 H28A 0.9603 . . no C30A H30A 0.9592 . . no C30A H30B 0.9610 . . no C30A H30C 0.9609 . . no C30B H30D 0.9602 . . no C30B H30E 0.9588 . . no C30B H30F 0.9595 . . no C31A H31A 0.9594 . . no C31A H31B 0.9598 . . no C31A H31C 0.9606 . . no C31B H31D 0.9600 . . no C31B H31E 0.9598 . . no C31B H31F 0.9619 . . no C32A H32A 0.9603 . . no C32A H32B 0.9600 . . no C32A H32C 0.9600 . . no C32B H32D 0.9609 . . no C32B H32E 0.9599 . . no C32B H32F 0.9596 . . no C33 H33A 0.9695 . . no C33 H33B 0.9687 . . no C34 H34A 0.9698 . . no C34 H34B 0.9693 . . no C35 H35B 0.9695 . . no C35 H35A 0.9703 . . no C36 H36A 0.9693 . . no C36 H36B 0.9695 . . no C38 H38B 0.9600 . . no C38 H38A 0.9609 . . no C38 H38C 0.9602 . . no C42 H42 0.9304 . . no C43 H43 0.9305 . . no C44 H44 0.9303 . . no C45 H45 0.9302 . . no C46 H46 0.9306 . . no C52 H52 0.9299 . . no C53 H53 0.9303 . . no C54 H54 0.9300 . . no C55 H55 0.9309 . . no C56 H56 0.9299 . . no C62 H62 0.9307 . . no C63 H63 0.9295 . . no C64 H64 0.9306 . . no C65 H65 0.9288 . . no C66 H66 0.9305 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Y O2 94.18(9) . . . yes O1 Y O12 100.88(9) . . . yes O1 Y O32 174.93(8) . . . yes O1 Y N7 96.18(10) . . . yes O1 Y N10 86.88(9) . . . yes O1 Y N37 95.91(10) . . . yes O2 Y O12 144.16(8) . . . yes O2 Y O32 85.57(9) . . . yes O2 Y N7 72.42(9) . . . yes O2 Y N10 140.77(8) . . . yes O2 Y N37 72.98(9) . . . yes O12 Y O32 82.10(9) . . . yes O12 Y N7 136.62(10) . . . yes O12 Y N10 72.95(8) . . . yes O12 Y N37 73.25(9) . . . yes O32 Y N7 78.90(10) . . . yes O32 Y N10 90.12(9) . . . yes O32 Y N37 88.86(10) . . . yes N7 Y N10 68.49(9) . . . yes N7 Y N37 144.00(10) . . . yes N10 Y N37 146.01(9) . . . yes O1 Si C41 109.41(15) . . . yes O1 Si C51 110.11(15) . . . yes O1 Si C61 108.34(14) . . . yes C41 Si C51 109.48(15) . . . yes C41 Si C61 111.42(15) . . . yes C51 Si C61 108.06(16) . . . yes Y O1 Si 166.29(16) . . . yes Y O2 C2 142.0(2) . . . yes Y O12 C12 144.23(19) . . . yes Y O32 C33 124.2(3) . . . yes Y O32 C36 124.4(2) . . . yes C33 O32 C36 109.5(3) . . . yes Y N7 C7 128.8(2) . . . yes Y N7 C8 114.1(2) . . . yes C7 N7 C8 117.0(3) . . . yes Y N10 C9 113.6(2) . . . yes Y N10 C10 129.6(2) . . . yes C9 N10 C10 116.3(3) . . . yes Y N37 C37 178.7(3) . . . yes C2 C1 C6 120.7(3) . . . no C2 C1 C7 122.5(3) . . . no C6 C1 C7 116.8(3) . . . no O2 C2 C1 121.2(3) . . . yes O2 C2 C3 121.6(3) . . . yes C1 C2 C3 117.2(3) . . . no C2 C3 C4 118.5(3) . . . no C2 C3 C17 120.0(3) . . . no C4 C3 C17 121.5(4) . . . no C3 C4 C5 125.1(4) . . . no C4 C5 C6 116.0(4) . . . no C4 C5 C21 121.3(4) . . . no C6 C5 C21 122.7(3) . . . no C1 C6 C5 122.5(3) . . . no N7 C7 C1 128.7(3) . . . yes N7 C8 C9 108.5(3) . . . yes N10 C9 C8 108.3(3) . . . yes N10 C10 C11 128.5(3) . . . yes C10 C11 C12 122.9(3) . . . no C10 C11 C16 116.6(3) . . . no C12 C11 C16 120.4(3) . . . no O12 C12 C11 120.8(3) . . . yes O12 C12 C13 121.7(3) . . . yes C11 C12 C13 117.4(3) . . . no C12 C13 C14 118.2(3) . . . no C12 C13 C25 120.5(3) . . . no C14 C13 C25 121.2(3) . . . no C13 C14 C15 125.0(3) . . . no C14 C15 C16 116.3(3) . . . no C14 C15 C29 121.5(3) . . . no C16 C15 C29 122.2(3) . . . no C11 C16 C15 122.5(3) . . . no C3 C17 C18 109.9(4) . . . no C3 C17 C19 108.9(4) . . . no C3 C17 C20 112.4(3) . . . no C18 C17 C19 110.5(3) . . . no C18 C17 C20 106.9(4) . . . no C19 C17 C20 108.2(4) . . . no C5 C21 C22A 110.0(7) . . . no C5 C21 C23A 114.5(6) . . . no C5 C21 C24A 111.2(6) . . . no C5 C21 C22B 108.2(7) . . . no C5 C21 C23B 112.5(7) . . . no C5 C21 C24B 107.9(5) . . . no C22A C21 C23A 107.2(9) . . . no C22A C21 C24A 108.0(7) . . . no C23A C21 C24A 105.5(8) . . . no C22B C21 C23B 110.4(8) . . . no C22B C21 C24B 106.4(9) . . . no C23B C21 C24B 111.2(9) . . . no C13 C25 C26 109.7(3) . . . no C13 C25 C27 109.5(3) . . . no C13 C25 C28 112.6(3) . . . no C26 C25 C27 110.3(3) . . . no C26 C25 C28 107.3(3) . . . no C27 C25 C28 107.5(3) . . . no C15 C29 C30A 110.5(5) . . . no C15 C29 C31A 109.5(6) . . . no C15 C29 C32A 111.9(6) . . . no C15 C29 C30B 113.0(6) . . . no C15 C29 C31B 108.5(5) . . . no C15 C29 C32B 112.7(8) . . . no C30A C29 C31A 111.0(7) . . . no C30A C29 C32A 100.0(7) . . . no C31A C29 C32A 113.6(8) . . . no C30B C29 C31B 96.1(7) . . . no C30B C29 C32B 116.3(9) . . . no C31B C29 C32B 108.6(9) . . . no O32 C33 C34 106.1(5) . . . yes C33 C34 C35 109.1(5) . . . no C34 C35 C36 104.9(5) . . . no O32 C36 C35 105.9(4) . . . yes N37 C37 C38 178.5(6) . . . yes Si C41 C42 124.7(3) . . . yes Si C41 C46 118.2(3) . . . yes C42 C41 C46 117.1(3) . . . no C41 C42 C43 120.2(5) . . . no C42 C43 C44 120.4(5) . . . no C43 C44 C45 120.2(5) . . . no C44 C45 C46 120.1(6) . . . no C41 C46 C45 121.9(4) . . . no Si C51 C52 119.6(3) . . . yes Si C51 C56 122.8(3) . . . yes C52 C51 C56 117.2(4) . . . no C51 C52 C53 121.5(3) . . . no C52 C53 C54 120.0(5) . . . no C53 C54 C55 120.0(5) . . . no C54 C55 C56 120.2(4) . . . no C51 C56 C55 121.0(4) . . . no Si C61 C62 118.4(3) . . . yes Si C61 C66 124.6(2) . . . yes C62 C61 C66 117.0(3) . . . no C61 C62 C63 120.9(3) . . . no C62 C63 C64 120.8(3) . . . no C63 C64 C65 119.8(3) . . . no C64 C65 C66 119.6(4) . . . no C61 C66 C65 122.0(3) . . . no C3 C4 H4 117.46 . . . no C5 C4 H4 117.41 . . . no C1 C6 H6 118.75 . . . no C5 C6 H6 118.76 . . . no N7 C7 H7 115.65 . . . no C1 C7 H7 115.68 . . . no N7 C8 H8A 109.92 . . . no N7 C8 H8B 109.96 . . . no C9 C8 H8A 110.03 . . . no C9 C8 H8B 110.00 . . . no H8A C8 H8B 108.40 . . . no N10 C9 H9A 110.02 . . . no N10 C9 H9B 110.02 . . . no C8 C9 H9A 110.07 . . . no C8 C9 H9B 110.05 . . . no H9A C9 H9B 108.37 . . . no N10 C10 H10 115.70 . . . no C11 C10 H10 115.85 . . . no C13 C14 H14 117.46 . . . no C15 C14 H14 117.51 . . . no C11 C16 H16 118.77 . . . no C15 C16 H16 118.72 . . . no C17 C18 H18A 109.45 . . . no C17 C18 H18B 109.47 . . . no C17 C18 H18C 109.49 . . . no H18A C18 H18B 109.56 . . . no H18A C18 H18C 109.44 . . . no H18B C18 H18C 109.41 . . . no C17 C19 H19A 109.46 . . . no C17 C19 H19B 109.48 . . . no C17 C19 H19C 109.52 . . . no H19A C19 H19B 109.42 . . . no H19A C19 H19C 109.48 . . . no H19B C19 H19C 109.47 . . . no C17 C20 H20A 109.43 . . . no C17 C20 H20B 109.52 . . . no C17 C20 H20C 109.50 . . . no H20A C20 H20B 109.46 . . . no H20A C20 H20C 109.43 . . . no H20B C20 H20C 109.48 . . . no C21 C22A H22A 109.56 . . . no C21 C22A H22B 109.47 . . . no C21 C22A H22C 109.51 . . . no H22A C22A H22B 109.48 . . . no H22A C22A H22C 109.36 . . . no H22B C22A H22C 109.46 . . . no H22E C22B H22F 109.33 . . . no C21 C22B H22E 109.46 . . . no C21 C22B H22F 109.47 . . . no C21 C22B H22D 109.51 . . . no H22D C22B H22F 109.52 . . . no H22D C22B H22E 109.53 . . . no C21 C23A H23C 109.50 . . . no C21 C23A H23B 109.53 . . . no C21 C23A H23A 109.47 . . . no H23B C23A H23C 109.43 . . . no H23A C23A H23B 109.41 . . . no H23A C23A H23C 109.49 . . . no C21 C23B H23D 109.45 . . . no H23E C23B H23F 109.42 . . . no C21 C23B H23E 109.49 . . . no C21 C23B H23F 109.51 . . . no H23D C23B H23E 109.48 . . . no H23D C23B H23F 109.49 . . . no C21 C24A H24C 109.42 . . . no H24A C24A H24B 109.49 . . . no C21 C24A H24B 109.41 . . . no C21 C24A H24A 109.45 . . . no H24A C24A H24C 109.58 . . . no H24B C24A H24C 109.48 . . . no C21 C24B H24D 109.43 . . . no H24D C24B H24E 109.45 . . . no C21 C24B H24E 109.39 . . . no C21 C24B H24F 109.44 . . . no H24E C24B H24F 109.60 . . . no H24D C24B H24F 109.51 . . . no C25 C26 H26B 109.50 . . . no C25 C26 H26C 109.49 . . . no H26A C26 H26C 109.42 . . . no H26B C26 H26C 109.51 . . . no H26A C26 H26B 109.45 . . . no C25 C26 H26A 109.45 . . . no C25 C27 H27C 109.49 . . . no H27A C27 H27B 109.40 . . . no H27A C27 H27C 109.57 . . . no H27B C27 H27C 109.51 . . . no C25 C27 H27A 109.40 . . . no C25 C27 H27B 109.45 . . . no C25 C28 H28A 109.61 . . . no H28A C28 H28C 109.39 . . . no H28B C28 H28C 109.36 . . . no H28A C28 H28B 109.38 . . . no C25 C28 H28B 109.52 . . . no C25 C28 H28C 109.56 . . . no C29 C30A H30A 109.51 . . . no C29 C30A H30B 109.46 . . . no C29 C30A H30C 109.49 . . . no H30A C30A H30B 109.48 . . . no H30A C30A H30C 109.49 . . . no H30B C30A H30C 109.41 . . . no C29 C30B H30D 109.45 . . . no H30D C30B H30E 109.47 . . . no C29 C30B H30E 109.49 . . . no C29 C30B H30F 109.43 . . . no H30E C30B H30F 109.53 . . . no H30D C30B H30F 109.46 . . . no C29 C31A H31B 109.49 . . . no C29 C31A H31A 109.51 . . . no H31A C31A H31C 109.50 . . . no C29 C31A H31C 109.43 . . . no H31A C31A H31B 109.44 . . . no H31B C31A H31C 109.45 . . . no C29 C31B H31D 109.49 . . . no C29 C31B H31F 109.38 . . . no H31D C31B H31E 109.55 . . . no H31D C31B H31F 109.45 . . . no H31E C31B H31F 109.45 . . . no C29 C31B H31E 109.51 . . . no H32A C32A H32C 109.43 . . . no H32B C32A H32C 109.50 . . . no C29 C32A H32A 109.44 . . . no C29 C32A H32B 109.53 . . . no C29 C32A H32C 109.47 . . . no H32A C32A H32B 109.46 . . . no C29 C32B H32D 109.47 . . . no C29 C32B H32E 109.43 . . . no H32D C32B H32E 109.43 . . . no H32D C32B H32F 109.53 . . . no C29 C32B H32F 109.46 . . . no H32E C32B H32F 109.51 . . . no O32 C33 H33A 110.49 . . . no O32 C33 H33B 110.58 . . . no C34 C33 H33A 110.48 . . . no C34 C33 H33B 110.42 . . . no H33A C33 H33B 108.76 . . . no C33 C34 H34B 109.90 . . . no C35 C34 H34A 109.82 . . . no C35 C34 H34B 109.80 . . . no C33 C34 H34A 109.86 . . . no H34A C34 H34B 108.34 . . . no C36 C35 H35B 110.77 . . . no C34 C35 H35A 110.76 . . . no C34 C35 H35B 110.77 . . . no H35A C35 H35B 108.90 . . . no C36 C35 H35A 110.75 . . . no O32 C36 H36A 110.57 . . . no O32 C36 H36B 110.50 . . . no C35 C36 H36A 110.59 . . . no C35 C36 H36B 110.60 . . . no H36A C36 H36B 108.68 . . . no C37 C38 H38B 109.49 . . . no C37 C38 H38C 109.40 . . . no H38A C38 H38B 109.52 . . . no C37 C38 H38A 109.44 . . . no H38B C38 H38C 109.53 . . . no H38A C38 H38C 109.45 . . . no C41 C42 H42 119.88 . . . no C43 C42 H42 119.93 . . . no C42 C43 H43 119.81 . . . no C44 C43 H43 119.76 . . . no C43 C44 H44 119.99 . . . no C45 C44 H44 119.76 . . . no C46 C45 H45 120.01 . . . no C44 C45 H45 119.93 . . . no C45 C46 H46 118.99 . . . no C41 C46 H46 119.08 . . . no C51 C52 H52 119.32 . . . no C53 C52 H52 119.18 . . . no C54 C53 H53 120.02 . . . no C52 C53 H53 120.01 . . . no C53 C54 H54 119.99 . . . no C55 C54 H54 120.00 . . . no C54 C55 H55 119.92 . . . no C56 C55 H55 119.84 . . . no C55 C56 H56 119.55 . . . no C51 C56 H56 119.40 . . . no C63 C62 H62 119.59 . . . no C61 C62 H62 119.53 . . . no C62 C63 H63 119.50 . . . no C64 C63 H63 119.74 . . . no C63 C64 H64 120.08 . . . no C65 C64 H64 120.16 . . . no C66 C65 H65 120.26 . . . no C64 C65 H65 120.14 . . . no C65 C66 H66 119.03 . . . no C61 C66 H66 118.95 . . . 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Y O2 C2 -69.1(4) . . . . no O12 Y O2 C2 175.7(3) . . . . no O32 Y O2 C2 105.8(4) . . . . no N7 Y O2 C2 26.0(4) . . . . no N10 Y O2 C2 21.0(4) . . . . no N37 Y O2 C2 -164.1(4) . . . . no O1 Y O12 C12 74.5(4) . . . . no O2 Y O12 C12 -172.4(3) . . . . no O32 Y O12 C12 -101.3(4) . . . . no N7 Y O12 C12 -36.8(4) . . . . no N10 Y O12 C12 -8.8(4) . . . . no N37 Y O12 C12 167.5(4) . . . . no O2 Y O32 C33 -178.3(3) . . . . no O2 Y O32 C36 -15.7(3) . . . . no O12 Y O32 C33 35.4(3) . . . . no O12 Y O32 C36 -162.0(3) . . . . no N7 Y O32 C33 -105.4(3) . . . . no N7 Y O32 C36 57.2(3) . . . . no N10 Y O32 C33 -37.3(3) . . . . no N10 Y O32 C36 125.2(3) . . . . no N37 Y O32 C33 108.7(3) . . . . no N37 Y O32 C36 -88.7(3) . . . . no O1 Y N7 C7 79.2(3) . . . . no O1 Y N7 C8 -96.9(2) . . . . no O2 Y N7 C7 -13.2(3) . . . . no O2 Y N7 C8 170.7(3) . . . . no O12 Y N7 C7 -167.7(3) . . . . no O12 Y N7 C8 16.1(3) . . . . no O32 Y N7 C7 -102.0(3) . . . . no O32 Y N7 C8 81.8(2) . . . . no N10 Y N7 C7 163.4(4) . . . . no N10 Y N7 C8 -12.7(2) . . . . no N37 Y N7 C7 -29.7(4) . . . . no N37 Y N7 C8 154.1(2) . . . . no O1 Y N10 C9 79.0(2) . . . . no O1 Y N10 C10 -92.1(3) . . . . no O2 Y N10 C9 -13.8(3) . . . . no O2 Y N10 C10 175.1(3) . . . . no O12 Y N10 C9 -178.6(3) . . . . no O12 Y N10 C10 10.3(3) . . . . no O32 Y N10 C9 -96.9(2) . . . . no O32 Y N10 C10 92.0(3) . . . . no N7 Y N10 C9 -18.9(2) . . . . no N7 Y N10 C10 170.0(3) . . . . no N37 Y N10 C9 175.0(2) . . . . no N37 Y N10 C10 3.8(4) . . . . no O1 Si C41 C42 170.4(3) . . . . no O1 Si C41 C46 -9.5(3) . . . . no C51 Si C41 C42 49.7(4) . . . . no C51 Si C41 C46 -130.2(3) . . . . no C61 Si C41 C42 -69.8(3) . . . . no C61 Si C41 C46 110.3(3) . . . . no O1 Si C51 C52 71.0(3) . . . . no O1 Si C51 C56 -101.5(3) . . . . no C41 Si C51 C52 -168.7(3) . . . . no C41 Si C51 C56 18.8(4) . . . . no C61 Si C51 C52 -47.2(4) . . . . no C61 Si C51 C56 140.3(3) . . . . no O1 Si C61 C62 -23.9(3) . . . . no O1 Si C61 C66 157.5(3) . . . . no C41 Si C61 C62 -144.3(3) . . . . no C41 Si C61 C66 37.1(4) . . . . no C51 Si C61 C62 95.3(3) . . . . no C51 Si C61 C66 -83.2(3) . . . . no Y O2 C2 C1 -24.8(6) . . . . no Y O2 C2 C3 155.3(3) . . . . no Y O12 C12 C11 4.0(6) . . . . no Y O12 C12 C13 -176.9(3) . . . . no Y O32 C33 C34 156.4(4) . . . . no C36 O32 C33 C34 -8.4(5) . . . . no Y O32 C36 C35 -169.7(3) . . . . no C33 O32 C36 C35 -4.9(5) . . . . no Y N7 C7 C1 3.9(6) . . . . no C8 N7 C7 C1 179.9(5) . . . . no Y N7 C8 C9 41.4(3) . . . . no C7 N7 C8 C9 -135.3(3) . . . . no Y N10 C9 C8 47.3(4) . . . . no C9 N10 C10 C11 179.8(4) . . . . no C10 N10 C9 C8 -140.3(3) . . . . no Y N10 C10 C11 -9.2(5) . . . . no C6 C1 C2 O2 -178.8(4) . . . . no C6 C1 C2 C3 1.2(5) . . . . no C2 C1 C7 N7 7.1(6) . . . . no C6 C1 C7 N7 -173.8(4) . . . . no C2 C1 C6 C5 -1.1(7) . . . . no C7 C1 C2 O2 0.3(6) . . . . no C7 C1 C2 C3 -179.7(3) . . . . no C7 C1 C6 C5 179.8(4) . . . . no O2 C2 C3 C4 180.0(5) . . . . no C1 C2 C3 C17 -179.9(3) . . . . no O2 C2 C3 C17 0.1(5) . . . . no C1 C2 C3 C4 0.0(5) . . . . no C2 C3 C17 C18 -61.0(5) . . . . no C2 C3 C17 C19 60.2(5) . . . . no C2 C3 C17 C20 -179.8(4) . . . . no C4 C3 C17 C18 119.1(4) . . . . no C2 C3 C4 C5 -1.5(7) . . . . no C17 C3 C4 C5 178.4(4) . . . . no C4 C3 C17 C20 0.3(6) . . . . no C4 C3 C17 C19 -119.7(4) . . . . no C3 C4 C5 C6 1.7(7) . . . . no C3 C4 C5 C21 -179.7(4) . . . . no C21 C5 C6 C1 -178.9(4) . . . . no C4 C5 C21 C22A -103.5(8) . . . . no C4 C5 C6 C1 -0.3(7) . . . . no C6 C5 C21 C23A -164.1(8) . . . . no C6 C5 C21 C24A -44.6(8) . . . . no C4 C5 C21 C23A 17.4(10) . . . . no C4 C5 C21 C24A 136.9(6) . . . . no C6 C5 C21 C22A 75.1(8) . . . . no N7 C8 C9 N10 -57.9(4) . . . . no N10 C10 C11 C12 -0.3(6) . . . . no N10 C10 C11 C16 -178.2(3) . . . . no C16 C11 C12 C13 2.7(5) . . . . no C10 C11 C16 C15 176.4(3) . . . . no C12 C11 C16 C15 -1.5(5) . . . . no C16 C11 C12 O12 -178.2(3) . . . . no C10 C11 C12 O12 4.0(5) . . . . no C10 C11 C12 C13 -175.0(3) . . . . no O12 C12 C13 C14 178.9(3) . . . . no C11 C12 C13 C25 178.7(3) . . . . no O12 C12 C13 C25 -0.3(5) . . . . no C11 C12 C13 C14 -2.0(5) . . . . no C12 C13 C25 C27 62.4(4) . . . . no C14 C13 C25 C27 -116.8(4) . . . . no C12 C13 C25 C28 -178.1(4) . . . . no C14 C13 C25 C26 122.0(4) . . . . no C12 C13 C25 C26 -58.7(4) . . . . no C12 C13 C14 C15 0.1(6) . . . . no C25 C13 C14 C15 179.3(3) . . . . no C14 C13 C25 C28 2.7(5) . . . . no C13 C14 C15 C16 1.2(5) . . . . no C13 C14 C15 C29 179.3(4) . . . . no C14 C15 C29 C30A 51.6(6) . . . . no C14 C15 C29 C31A -71.0(7) . . . . no C14 C15 C16 C11 -0.5(5) . . . . no C29 C15 C16 C11 -178.5(4) . . . . no C16 C15 C29 C32A -20.0(7) . . . . no C14 C15 C29 C32A 162.1(6) . . . . no C16 C15 C29 C30A -130.5(5) . . . . no C16 C15 C29 C31A 107.0(6) . . . . no O32 C33 C34 C35 19.1(6) . . . . no C33 C34 C35 C36 -21.9(6) . . . . no C34 C35 C36 O32 16.1(5) . . . . no Si C41 C42 C43 179.8(3) . . . . no C46 C41 C42 C43 -0.3(6) . . . . no Si C41 C46 C45 -179.4(3) . . . . no C42 C41 C46 C45 0.7(6) . . . . no C41 C42 C43 C44 -0.4(6) . . . . no C42 C43 C44 C45 0.6(8) . . . . no C43 C44 C45 C46 -0.2(8) . . . . no C44 C45 C46 C41 -0.4(7) . . . . no C52 C51 C56 C55 -1.1(6) . . . . no Si C51 C52 C53 -171.9(4) . . . . no C56 C51 C52 C53 1.0(7) . . . . no Si C51 C56 C55 171.6(4) . . . . no C51 C52 C53 C54 -0.7(8) . . . . no C52 C53 C54 C55 0.5(8) . . . . no C53 C54 C55 C56 -0.5(8) . . . . no C54 C55 C56 C51 0.9(7) . . . . no Si C61 C62 C63 -178.8(3) . . . . no Si C61 C66 C65 179.1(3) . . . . no C62 C61 C66 C65 0.5(6) . . . . no C66 C61 C62 C63 -0.1(5) . . . . no C61 C62 C63 C64 -0.5(5) . . . . no C62 C63 C64 C65 0.7(6) . . . . no C63 C64 C65 C66 -0.3(6) . . . . no C64 C65 C66 C61 -0.3(6) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Y H18B 3.6484 . . no Y H26B 3.8533 . . no Y H27C 3.8947 . . no Y H46 3.7982 . . no Y H62 3.7652 . . no O2 C19 2.981(5) . . no O2 C18 3.009(5) . . no O12 C27 3.039(4) . . no O12 C26 2.984(4) . . no O1 H62 2.6992 . . no O1 H46 2.6326 . . no O2 H19C 2.3308 . . no O2 H18B 2.3673 . . no O12 H26B 2.3327 . . no O12 H27C 2.4028 . . no N7 H36B 2.8399 . . no N37 H18B 2.7685 . . no N37 H19C 2.9406 . . no N37 H27C 2.7423 . . no C7 C55 3.483(6) . 2_776 no C10 C52 3.421(6) . . no C10 C53 3.551(7) . . no C18 O2 3.009(5) . . no C19 O2 2.981(5) . . no C26 O12 2.984(4) . . no C27 C37 3.575(6) . . no C27 O12 3.039(4) . . no C31A C31A 3.247(17) . 2_875 no C33 C66 3.536(6) . 1_655 no C34 C46 3.582(8) . 1_655 no C37 C27 3.575(6) . . no C38 C63 3.500(7) . 2_665 no C42 C56 3.514(7) . . no C46 C34 3.582(8) . 1_455 no C52 C10 3.421(6) . . no C53 C10 3.551(7) . . no C55 C7 3.483(6) . 2_776 no C56 C42 3.514(7) . . no C63 C38 3.500(7) . 2_665 no C66 C33 3.536(6) . 1_455 no C1 H24F 3.0920 . 2_766 no C2 H19C 2.7587 . . no C2 H46 2.9109 . . no C2 H18B 2.7897 . . no C4 H23B 2.9462 . . no C4 H22D 2.8266 . . no C4 H24D 2.6207 . . no C4 H20B 2.7543 . . no C4 H23C 2.7445 . . no C4 H20C 2.7434 . . no C6 H24F 2.9749 . 2_766 no C6 H22C 2.9676 . . no C6 H24C 3.0489 . 2_766 no C6 H23F 2.8546 . . no C6 H24B 2.7532 . . no C6 H23E 2.6957 . . no C7 H36B 3.0275 . . no C7 H55 2.9384 . 2_776 no C11 H65 2.8930 . 1_655 no C12 H26B 2.7737 . . no C12 H27C 2.8030 . . no C12 H65 3.0399 . 1_655 no C13 H65 3.0516 . 1_655 no C14 H30D 2.8185 . . no C14 H28B 2.7686 . . no C14 H65 2.9584 . 1_655 no C14 H30B 2.7645 . . no C14 H30A 2.9939 . 2_775 no C14 H31B 2.8478 . . no C14 H28C 2.7363 . . no C14 H32F 2.9532 . 2_775 no C14 H30F 2.9227 . . no C15 H30A 2.9591 . 2_775 no C15 H65 2.9085 . 1_655 no C16 H32C 2.7440 . . no C16 H32A 2.8681 . . no C16 H65 2.8390 . 1_655 no C16 H32E 2.8604 . . no C16 H31E 2.7396 . . no C20 H4 2.4197 . . no C22B H4 3.0311 . . no C22B H22D 3.0585 . 2_666 no C23A H4 2.5372 . . no C23B H6 2.5052 . . no C24A H6 2.7589 . . no C24B H36B 3.0721 . 2_766 no C24B H4 2.6581 . . no C28 H14 2.4224 . . no C30A H30A 3.0312 . 2_775 no C30A H14 2.8016 . . no C30B H14 2.5433 . . no C31A H14 3.0416 . . no C31A H31A 3.0261 . 2_875 no C31A H31C 2.9444 . 2_875 no C31B H16 2.8202 . . no C32A H16 2.5158 . . no C32B H27B 3.0845 . 2_775 no C32B H16 3.0221 . . no C35 H23A 3.0450 . 2_766 no C36 H24E 2.9694 . 2_766 no C36 H24A 3.0302 . 2_766 no C37 H19C 3.0779 . . no C37 H18B 3.0302 . . no C37 H27C 2.9005 . . no C38 H34B 2.8880 . 2_765 no C41 H34A 2.7871 . 1_455 no C41 H56 2.8939 . . no C42 H34A 2.9091 . 1_455 no C42 H56 2.9129 . . no C42 H66 3.0556 . . no C43 H8A 2.9917 . 1_455 no C43 H34A 3.0884 . 1_455 no C43 H9B 2.9906 . 2_776 no C45 H34A 3.0193 . 1_455 no C46 H34A 2.8354 . 1_455 no C46 H55 3.0502 . 2_776 no C51 H9A 3.0214 . . no C56 H9A 2.8453 . . no C61 H52 3.0336 . . no C63 H38A 3.0548 . 2_665 no C63 H19A 3.0747 . 2_665 no C63 H31A 3.0831 . 2_775 no C63 H30E 3.0532 . 2_775 no C63 H38B 3.0418 . 2_665 no C64 H38B 3.0414 . 2_665 no C64 H31A 3.0006 . 2_775 no C66 H33B 3.0228 . 1_455 no H4 H20B 2.2042 . . no H4 C20 2.4197 . . no H4 C23A 2.5372 . . no H4 H24D 2.0681 . . no H4 H20C 2.2052 . . no H4 H23B 2.5448 . . no H4 H23C 2.1390 . . no H4 C22B 3.0311 . . no H4 C24B 2.6581 . . no H4 H22D 2.5120 . . no H6 H24B 2.2232 . . no H6 C23B 2.5052 . . no H6 H23E 2.1293 . . no H6 H23F 2.4499 . . no H6 C24A 2.7589 . . no H6 H7 2.2841 . . no H7 H6 2.2841 . . no H7 H8B 2.0839 . . no H8A C43 2.9917 . 1_655 no H8B H7 2.0839 . . no H9A C56 2.8453 . . no H9A C51 3.0214 . . no H9B H10 2.0844 . . no H9B C43 2.9906 . 2_776 no H10 H16 2.2862 . . no H10 H9B 2.0844 . . no H14 H30D 2.3920 . . no H14 H28B 2.2376 . . no H14 H28C 2.1768 . . no H14 H30B 2.2608 . . no H14 H31B 2.5379 . . no H14 C30B 2.5433 . . no H14 C28 2.4224 . . no H14 C30A 2.8016 . . no H14 C31A 3.0416 . . no H14 H30F 2.3121 . . no H16 C32A 2.5158 . . no H16 H10 2.2862 . . no H16 H32A 2.4789 . . no H16 H32C 2.1484 . . no H16 C31B 2.8202 . . no H16 C32B 3.0221 . . no H16 H32E 2.5155 . . no H16 H31E 2.2722 . . no H18A H19A 2.5231 . . no H18A H20A 2.4143 . . no H18B O2 2.3673 . . no H18B Y 3.6484 . . no H18B C37 3.0302 . . no H18B N37 2.7685 . . no H18B C2 2.7897 . . no H18B H19C 2.5388 . . no H18C H20B 2.4552 . . no H19A H18A 2.5231 . . no H19A H20A 2.4413 . . no H19A H63 2.5601 . 2_665 no H19A C63 3.0747 . 2_665 no H19B H20C 2.4946 . . no H19C C2 2.7587 . . no H19C C37 3.0779 . . no H19C H18B 2.5388 . . no H19C O2 2.3308 . . no H19C N37 2.9406 . . no H20A H18A 2.4143 . . no H20A H19A 2.4413 . . no H20B C4 2.7543 . . no H20B H18C 2.4552 . . no H20B H4 2.2042 . . no H20C C4 2.7434 . . no H20C H19B 2.4946 . . no H20C H4 2.2052 . . no H22A H23A 2.3689 . . no H22A H24A 2.4570 . . no H22B H23C 2.4939 . . no H22C H54 2.4954 . 2_776 no H22C C6 2.9676 . . no H22C H24B 2.4913 . . no H22D H22D 2.2455 . 2_666 no H22D H4 2.5120 . . no H22D C22B 3.0585 . 2_666 no H22D H24D 2.4263 . . no H22D C4 2.8266 . . no H22E H23E 2.4851 . . no H22F H24E 2.4661 . . no H22F H23D 2.4656 . . no H23A H35A 2.2928 . 2_766 no H23A H22A 2.3689 . . no H23A H24A 2.3476 . . no H23A C35 3.0450 . 2_766 no H23B H24C 2.4689 . . no H23B H4 2.5448 . . no H23B C4 2.9462 . . no H23C H22B 2.4939 . . no H23C C4 2.7445 . . no H23C H4 2.1390 . . no H23D H22F 2.4656 . . no H23D H24E 2.5176 . . no H23D H28A 2.5733 . 1_556 no H23E C6 2.6957 . . no H23E H6 2.1293 . . no H23E H22E 2.4851 . . no H23F H24F 2.5567 . . no H23F H6 2.4499 . . no H23F C6 2.8546 . . no H24A H22A 2.4570 . . no H24A C36 3.0302 . 2_766 no H24A H23A 2.3476 . . no H24B C6 2.7532 . . no H24B H6 2.2232 . . no H24B H22C 2.4913 . . no H24C H23B 2.4689 . . no H24C C6 3.0489 . 2_766 no H24D H4 2.0681 . . no H24D C4 2.6207 . . no H24D H22D 2.4263 . . no H24E H35A 2.5531 . 2_766 no H24E C36 2.9694 . 2_766 no H24E H23D 2.5176 . . no H24E H22F 2.4661 . . no H24E H36B 2.2615 . 2_766 no H24F H23F 2.5567 . . no H24F C1 3.0920 . 2_766 no H24F C6 2.9749 . 2_766 no H26A H27A 2.5138 . . no H26A H28A 2.4237 . . no H26B H33A 2.5294 . . no H26B H27C 2.5355 . . no H26B Y 3.8533 . . no H26B O12 2.3327 . . no H26B C12 2.7737 . . no H26C H28B 2.4768 . . no H27A H26A 2.5138 . . no H27A H35B 2.5548 . 2_765 no H27A H28A 2.4252 . . no H27B C32B 3.0845 . 2_775 no H27B H28C 2.4812 . . no H27B H32D 2.4638 . 2_775 no H27C H26B 2.5355 . . no H27C Y 3.8947 . . no H27C O12 2.4028 . . no H27C N37 2.7423 . . no H27C C12 2.8030 . . no H27C C37 2.9005 . . no H28A H27A 2.4252 . . no H28A H23D 2.5733 . 1_554 no H28A H26A 2.4237 . . no H28B H26C 2.4768 . . no H28B C14 2.7686 . . no H28B H14 2.2376 . . no H28C H14 2.1768 . . no H28C C14 2.7363 . . no H28C H27B 2.4812 . . no H30A C14 2.9939 . 2_775 no H30A H32A 2.2683 . . no H30A H30A 2.3010 . 2_775 no H30A C15 2.9591 . 2_775 no H30A C30A 3.0312 . 2_775 no H30B C14 2.7645 . . no H30B H14 2.2608 . . no H30B H31B 2.5014 . . no H30C H32B 2.2658 . . no H30C H31A 2.4606 . . no H30D H14 2.3920 . . no H30D H31D 2.2745 . . no H30D C14 2.8185 . . no H30E H31F 2.2237 . . no H30E H32D 2.5481 . . no H30E C63 3.0532 . 2_775 no H30F C14 2.9227 . . no H30F H14 2.3121 . . no H31A H32B 2.5050 . . no H31A C31A 3.0261 . 2_875 no H31A H30C 2.4606 . . no H31A C63 3.0831 . 2_775 no H31A C64 3.0006 . 2_775 no H31A H31C 2.5817 . 2_875 no H31B H30B 2.5014 . . no H31B H14 2.5379 . . no H31B C14 2.8478 . . no H31C C31A 2.9444 . 2_875 no H31C H31A 2.5817 . 2_875 no H31D H30D 2.2745 . . no H31E H16 2.2722 . . no H31E C16 2.7396 . . no H31E H32E 2.4410 . . no H31F H30E 2.2237 . . no H31F H32D 2.3874 . . no H32A H30A 2.2683 . . no H32A C16 2.8681 . . no H32A H16 2.4789 . . no H32B H63 2.4899 . 2_775 no H32B H31A 2.5050 . . no H32B H30C 2.2658 . . no H32C H16 2.1484 . . no H32C C16 2.7440 . . no H32D H27B 2.4638 . 2_775 no H32D H30E 2.5481 . . no H32D H31F 2.3874 . . no H32E H16 2.5155 . . no H32E H31E 2.4410 . . no H32E C16 2.8604 . . no H32F C14 2.9532 . 2_775 no H33A H26B 2.5294 . . no H33B C66 3.0228 . 1_655 no H34A C43 3.0884 . 1_655 no H34A C42 2.9091 . 1_655 no H34A C45 3.0193 . 1_655 no H34A C46 2.8354 . 1_655 no H34A C41 2.7871 . 1_655 no H34B C38 2.8880 . 2_765 no H34B H38C 2.3341 . 2_765 no H35A H24E 2.5531 . 2_766 no H35A H23A 2.2928 . 2_766 no H35B H27A 2.5548 . 2_765 no H36B C24B 3.0721 . 2_766 no H36B N7 2.8399 . . no H36B C7 3.0275 . . no H36B H24E 2.2615 . 2_766 no H38A C63 3.0548 . 2_665 no H38B C63 3.0418 . 2_665 no H38B C64 3.0414 . 2_665 no H38C H34B 2.3341 . 2_765 no H46 Y 3.7982 . . no H46 O1 2.6326 . . no H46 C2 2.9109 . . no H52 C61 3.0336 . . no H54 H22C 2.4954 . 2_776 no H55 C46 3.0502 . 2_776 no H55 C7 2.9384 . 2_776 no H56 C41 2.8939 . . no H56 C42 2.9129 . . no H62 Y 3.7652 . . no H62 O1 2.6992 . . no H63 H32B 2.4899 . 2_775 no H63 H19A 2.5601 . 2_665 no H65 C14 2.9584 . 1_455 no H65 C13 3.0516 . 1_455 no H65 C15 2.9085 . 1_455 no H65 C16 2.8390 . 1_455 no H65 C11 2.8930 . 1_455 no H65 C12 3.0399 . 1_455 no H66 C42 3.0556 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C18 H18B O2 0.9598 2.3673 3.009(5) 123.84 . yes C19 H19C O2 0.9594 2.3308 2.981(5) 124.52 . yes C26 H26B O12 0.9605 2.3327 2.984(4) 124.55 . yes C27 H27C O12 0.9591 2.4028 3.039(4) 123.47 . yes # End of Crystallographic Information File