# CIF-file generated for C52H50BD16O2Sc CP583 #============================================================================== data_global #=================================================== # 0. AUDIT DETAILS _audit_creation_date '2001-02-23 16:16:36' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Drs. A. Meetsma ; _publ_contact_author_address # Address of author for correspondence ; Crystal Structure Center, Inorganic Solid State Chemistry Laboratory Chemical Physics, Materials Science Center, Groningen University, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email A.Meetsma@fwn.rug.nl _publ_contact_author_fax '+31 50 3634441' _publ_contact_author_phone '+31 50 3634368' _publ_requested_journal 'JACS' # Publication choise FI FM FO CI CM CO _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2004-05-14 09:50:00 Consider this CIF submission for deposition of the 1-st X-ray structure of a manuscript to be submitted to : JACS (Our Compound_Identification_Code : CP583) ; #=============================================================================== # 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 ; ? ; _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_footnote _publ_author_address 'Meetsma, Auke' ; ? # author related footnote ; ; Crystal Structure Center, Inorganic Solid State Chemistry Laboratory Chemical Physics, Materials Science Center, Groningen University, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Beurskens, P.T., Beurskens, G., Gelder, R. de Garc\'ia-Granda, S. Gould, R.O. Isra\"el, & Smits, J.M.M. (1999). The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Bruker, (2000). SMART, SAINT, SADABS, XPREP and SHELXTL/NT. Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA. International Tables for Crystallography (1983). Vol. A. Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel. (Present distributor Kluwer Academic Publishers, Dordrecht). International Tables for Crystallography (1992). Vol. C. Edited by A.J.C Wilson, Kluwer Academic Publishers, Dordrecht, The Netherlands. Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269. Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984. Meetsma, A. (2000). Extended version of the program PLUTO. Groningen University, The Netherlands. (unpublished). Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany, 1997. Sheldrick, G.M. SADABS. Version 2. Empirical Absorption Correction Program. University of G\"ottingen, Germany, 2000 Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. ; _publ_section_figure_captions ; Fig. 1. Chemical structural diagram (scheme 1) of the title compound Fig. 2. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 3. Molecular packing viewed down unit cell axes. Fig. 4. Perspective ORTEP drawing of the title compound. All non-hydrogen atoms are represented by thermal vibrational ellipsoids drawn to encompass 50% of the electron density. The hydrogen atoms are drawn with an arbitrary radius. ; #=============================================================================== data_c52h50bd #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H30 D16 O2 Sc, C24 H20 B' _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 'C52 H50 D16 B O2 Sc' _chemical_formula_weight 794.85 _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 Sc Sc 0.2519 0.3716 '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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' D D 0.0000 0.0000 '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 Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 10.4868(5) _cell_length_b 21.575(1) _cell_length_c 18.957(1) _cell_angle_alpha 90 _cell_angle_beta 95.8060(10) _cell_angle_gamma 90 _cell_volume 4267.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90 _cell_measurement_reflns_used 4470 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 24.49 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 4470 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.170 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1680 _exptl_absorpt_coefficient_mu 0.213 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details 'SADABS (Sheldrick, Bruker, 2000)' _exptl_absorpt_correction_T_min 0.7920 _exptl_absorpt_correction_T_max 0.9647 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector scintillation NaI crystal with photomultiplier ; _diffrn_measurement_device_type ; Bruker Smart Apex Enraf Nonius CAD-4F diffractometer ; _diffrn_measurement_method 'phi and omega scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2000)). ; _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 40893 _diffrn_reflns_av_R_equivalents 0.0792 _diffrn_reflns_av_sigmaI/netI 0.0968 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.17 _diffrn_reflns_theta_max 29.81 _diffrn_measured_fraction_theta_max 0.905 _diffrn_reflns_theta_full 25.1 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SABABS (Sheldrick, 2000) ; # number of unique reflections _reflns_number_total 11341 _reflns_number_gt 7212 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker Version 5.168, 2000' _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_structure_solution ; DIRDIF-99 (Beurskens et al., 1999) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 2000) PLATON (Spek, 1994, 1996) ; _computing_publication_material ; PLATON (Spek, 1990) SHELXL (Sheldrick, 1997) ; #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.1137P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11341 _refine_ls_number_parameters 769 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1046 _refine_ls_R_factor_gt 0.0557 _refine_ls_wR_factor_ref 0.1295 _refine_ls_wR_factor_gt 0.1119 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.394 _refine_diff_density_min -0.401 _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 Sc Sc Uani 0.05036(3) 0.06139(2) 0.27481(2) 1.000 0.0114(1) O1 O Uani -0.07886(13) 0.03555(6) 0.17403(7) 1.000 0.0164(4) O2 O Uani -0.02615(13) 0.15964(6) 0.27168(7) 1.000 0.0162(4) C1 C Uani 0.27780(19) 0.09750(9) 0.28952(11) 1.000 0.0165(6) C2 C Uani 0.28650(19) 0.03214(10) 0.28428(11) 1.000 0.0181(6) C3 C Uani 0.23584(19) 0.01406(9) 0.21526(11) 1.000 0.0172(6) C4 C Uani 0.19838(18) 0.06883(9) 0.17722(10) 1.000 0.0154(6) C5 C Uani 0.22431(18) 0.11982(9) 0.22277(10) 1.000 0.0146(6) C6 C Uani 0.3388(2) 0.13582(11) 0.35057(13) 1.000 0.0230(7) C7 C Uani 0.3714(2) -0.00956(13) 0.33226(14) 1.000 0.0288(8) C8 C Uani 0.2522(2) -0.04928(10) 0.18462(14) 1.000 0.0256(8) C9 C Uani 0.1633(2) 0.07438(11) 0.09856(12) 1.000 0.0214(7) C10 C Uani 0.2162(2) 0.18626(10) 0.19855(13) 1.000 0.0206(7) C11 C Uani -0.0053(2) 0.06245(9) 0.40253(10) 1.000 0.0170(6) C12 C Uani -0.12290(19) 0.05751(9) 0.35939(11) 1.000 0.0166(6) C13 C Uani -0.12573(19) -0.00010(9) 0.32421(10) 1.000 0.0164(6) C14 C Uani -0.00803(19) -0.03126(9) 0.34486(10) 1.000 0.0161(6) C15 C Uani 0.06491(19) 0.00751(9) 0.39483(10) 1.000 0.0160(6) C16 C Uani 0.0300(3) 0.10978(11) 0.45976(12) 1.000 0.0250(7) C17 C Uani -0.2356(2) 0.10046(12) 0.35740(14) 1.000 0.0267(8) C18 C Uani -0.2423(2) -0.02648(12) 0.28198(13) 1.000 0.0274(8) C19 C Uani 0.0259(3) -0.09704(10) 0.32882(15) 1.000 0.0282(8) C20 C Uani 0.1768(2) -0.01086(12) 0.44627(13) 1.000 0.0243(7) C21 C Uani -0.0726(2) -0.02867(10) 0.14988(12) 1.000 0.0206(7) C22 C Uani -0.1794(2) -0.03525(10) 0.09069(11) 1.000 0.0199(6) C23 C Uani -0.1754(2) 0.02766(9) 0.05492(11) 1.000 0.0186(6) C24 C Uani -0.1537(2) 0.07145(10) 0.11746(11) 1.000 0.0172(6) C25 C Uani -0.1244(2) 0.18696(10) 0.22065(12) 1.000 0.0205(7) C26 C Uani -0.1518(2) 0.25061(10) 0.24889(13) 1.000 0.0251(7) C27 C Uani -0.0246(2) 0.26814(10) 0.28931(13) 1.000 0.0227(7) C28 C Uani 0.0171(2) 0.20738(10) 0.32392(12) 1.000 0.0207(7) C29 C Uani 0.4985(2) 0.20569(8) -0.07758(11) 1.000 0.0160(6) C30 C Uani 0.3717(2) 0.18437(10) -0.08775(12) 1.000 0.0217(7) C31 C Uani 0.3087(3) 0.17385(10) -0.15479(13) 1.000 0.0280(8) C32 C Uani 0.3696(3) 0.18397(10) -0.21471(13) 1.000 0.0291(8) C33 C Uani 0.4936(3) 0.20651(11) -0.20719(13) 1.000 0.0287(8) C34 C Uani 0.5553(2) 0.21739(10) -0.14017(12) 1.000 0.0229(7) C35 C Uani 0.51164(19) 0.28664(9) 0.02475(10) 1.000 0.0162(6) C36 C Uani 0.5632(2) 0.34352(9) 0.00605(11) 1.000 0.0192(6) C37 C Uani 0.5087(2) 0.40031(10) 0.02018(12) 1.000 0.0231(7) C38 C Uani 0.3982(2) 0.40268(11) 0.05435(12) 1.000 0.0264(7) C39 C Uani 0.3429(2) 0.34751(11) 0.07259(12) 1.000 0.0277(8) C40 C Uani 0.3984(2) 0.29112(10) 0.05821(12) 1.000 0.0221(7) C41 C Uani 0.54083(18) 0.16452(9) 0.05838(11) 1.000 0.0158(6) C42 C Uani 0.5500(2) 0.17578(10) 0.13137(12) 1.000 0.0201(7) C43 C Uani 0.5326(2) 0.12976(11) 0.18074(13) 1.000 0.0254(7) C44 C Uani 0.5084(2) 0.06956(12) 0.15858(13) 1.000 0.0288(8) C45 C Uani 0.5001(2) 0.05588(10) 0.08677(13) 1.000 0.0249(7) C46 C Uani 0.5152(2) 0.10312(10) 0.03810(12) 1.000 0.0197(7) C47 C Uani 0.72691(19) 0.21909(9) 0.00295(10) 1.000 0.0151(6) C48 C Uani 0.7880(2) 0.17357(10) -0.03490(12) 1.000 0.0191(6) C49 C Uani 0.9200(2) 0.16882(10) -0.03315(12) 1.000 0.0222(7) C50 C Uani 0.9990(2) 0.20951(10) 0.00722(12) 1.000 0.0226(7) C51 C Uani 0.9427(2) 0.25368(10) 0.04662(12) 1.000 0.0212(7) C52 C Uani 0.8099(2) 0.25821(9) 0.04455(11) 1.000 0.0187(6) B B Uani 0.5693(2) 0.21979(10) 0.00201(12) 1.000 0.0152(7) H6 H Uiso 0.330(2) 0.1798(10) 0.3413(11) 1.000 0.020(6) H6' H Uiso 0.302(2) 0.1272(10) 0.3971(13) 1.000 0.031(7) H6" H Uiso 0.426(3) 0.1273(12) 0.3555(14) 1.000 0.046(8) H7 H Uiso 0.398(2) 0.0103(10) 0.3753(13) 1.000 0.025(6) H7' H Uiso 0.332(2) -0.0499(11) 0.3412(12) 1.000 0.033(7) H7" H Uiso 0.451(2) -0.0168(11) 0.3093(13) 1.000 0.037(7) H8 H Uiso 0.226(2) -0.0499(11) 0.1292(15) 1.000 0.045(8) H8' H Uiso 0.342(2) -0.0621(10) 0.1915(12) 1.000 0.032(7) H8" H Uiso 0.203(2) -0.0831(12) 0.2028(13) 1.000 0.036(7) H9 H Uiso 0.242(3) 0.0855(12) 0.0769(14) 1.000 0.047(8) H9' H Uiso 0.100(2) 0.1099(11) 0.0847(12) 1.000 0.031(6) H9" H Uiso 0.129(2) 0.0344(11) 0.0797(12) 1.000 0.027(6) H10 H Uiso 0.139(2) 0.1944(10) 0.1678(12) 1.000 0.027(6) H10' H Uiso 0.224(2) 0.2157(12) 0.2364(14) 1.000 0.044(8) H10" H Uiso 0.289(3) 0.1946(12) 0.1727(14) 1.000 0.044(8) H16 H Uiso 0.107(2) 0.1324(11) 0.4516(12) 1.000 0.031(7) H16' H Uiso 0.046(2) 0.0868(10) 0.5051(12) 1.000 0.021(6) H16" H Uiso -0.049(3) 0.1387(13) 0.4633(14) 1.000 0.054(8) H17 H Uiso -0.279(2) 0.1052(12) 0.3074(15) 1.000 0.045(8) H17' H Uiso -0.299(3) 0.0837(12) 0.3868(14) 1.000 0.046(8) H17" H Uiso -0.209(2) 0.1404(12) 0.3776(13) 1.000 0.041(8) H18 H Uiso -0.307(2) -0.0305(11) 0.3115(13) 1.000 0.036(7) H18' H Uiso -0.229(2) -0.0708(12) 0.2622(14) 1.000 0.046(8) H18" H Uiso -0.280(2) 0.0024(11) 0.2412(13) 1.000 0.035(7) H19 H Uiso -0.043(4) -0.1169(15) 0.3017(19) 1.000 0.083(12) H19' H Uiso 0.033(4) -0.1226(16) 0.366(2) 1.000 0.094(13) H19" H Uiso 0.078(4) -0.1001(18) 0.291(2) 1.000 0.115(15) H20 H Uiso 0.146(2) -0.0126(10) 0.4959(13) 1.000 0.027(6) H20' H Uiso 0.206(2) -0.0546(11) 0.4319(12) 1.000 0.028(6) H20" H Uiso 0.244(2) 0.0197(11) 0.4506(12) 1.000 0.028(6) D21 D Uiso 0.012(2) -0.0341(9) 0.1324(10) 1.000 0.014(5) D21' D Uiso -0.079(2) -0.0553(9) 0.1913(12) 1.000 0.019(6) D22 D Uiso -0.164(2) -0.0717(9) 0.0615(11) 1.000 0.017(6) D22' D Uiso -0.265(2) -0.0432(10) 0.1134(11) 1.000 0.025(6) D23 D Uiso -0.101(2) 0.0300(9) 0.0233(11) 1.000 0.017(6) D23' D Uiso -0.255(2) 0.0391(9) 0.0261(11) 1.000 0.014(5) D24 D Uiso -0.2318(19) 0.0829(8) 0.1363(10) 1.000 0.008(5) D24' D Uiso -0.1043(18) 0.1106(9) 0.1080(10) 1.000 0.008(5) D25 D Uiso -0.201(2) 0.1575(9) 0.2150(10) 1.000 0.015(5) D25' D Uiso -0.0866(18) 0.1916(8) 0.1762(11) 1.000 0.007(5) D26 D Uiso -0.177(2) 0.2800(10) 0.2076(12) 1.000 0.023(6) D26' D Uiso -0.217(2) 0.2475(10) 0.2808(12) 1.000 0.023(6) D27 D Uiso -0.027(2) 0.2976(10) 0.3243(12) 1.000 0.028(6) D27' D Uiso 0.038(2) 0.2799(9) 0.2546(11) 1.000 0.016(6) D28 D Uiso 0.105(2) 0.2021(9) 0.3350(11) 1.000 0.016(6) D28' D Uiso -0.029(2) 0.2006(9) 0.3655(11) 1.000 0.017(6) H30 H Uiso 0.326(2) 0.1764(9) -0.0479(11) 1.000 0.014(5) H31 H Uiso 0.224(2) 0.1595(10) -0.1593(12) 1.000 0.029(7) H32 H Uiso 0.330(2) 0.1759(10) -0.2598(12) 1.000 0.023(6) H33 H Uiso 0.536(2) 0.2136(11) -0.2506(14) 1.000 0.041(7) H34 H Uiso 0.642(2) 0.2340(10) -0.1362(11) 1.000 0.019(6) H36 H Uiso 0.642(2) 0.3455(9) -0.0191(12) 1.000 0.021(6) H37 H Uiso 0.547(2) 0.4398(10) 0.0071(11) 1.000 0.020(6) H38 H Uiso 0.357(2) 0.4412(11) 0.0655(13) 1.000 0.037(7) H39 H Uiso 0.269(2) 0.3485(11) 0.0963(13) 1.000 0.034(7) H40 H Uiso 0.359(2) 0.2544(10) 0.0693(11) 1.000 0.020(6) H42 H Uiso 0.568(2) 0.2154(9) 0.1487(11) 1.000 0.017(6) H43 H Uiso 0.539(2) 0.1384(10) 0.2290(13) 1.000 0.028(7) H44 H Uiso 0.494(2) 0.0372(10) 0.1900(12) 1.000 0.022(6) H45 H Uiso 0.482(2) 0.0123(10) 0.0708(11) 1.000 0.023(6) H46 H Uiso 0.505(2) 0.0911(10) -0.0104(13) 1.000 0.027(6) H48 H Uiso 0.737(2) 0.1464(9) -0.0645(11) 1.000 0.016(6) H49 H Uiso 0.959(2) 0.1372(10) -0.0588(11) 1.000 0.020(6) H50 H Uiso 1.088(2) 0.2084(9) 0.0082(11) 1.000 0.019(6) H51 H Uiso 0.998(2) 0.2797(10) 0.0760(12) 1.000 0.026(6) H52 H Uiso 0.773(2) 0.2897(10) 0.0720(11) 1.000 0.022(6) 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 Sc 0.0120(2) 0.0130(2) 0.0094(2) 0.0002(1) 0.0015(1) 0.0000(1) O1 0.0178(8) 0.0178(7) 0.0133(7) -0.0014(6) -0.0005(6) 0.0005(6) O2 0.0189(8) 0.0149(7) 0.0146(7) 0.0008(5) 0.0004(6) 0.0010(6) C1 0.0104(10) 0.0243(10) 0.0152(11) 0.0007(8) 0.0030(8) -0.0023(8) C2 0.0121(10) 0.0264(11) 0.0165(11) 0.0064(8) 0.0050(8) 0.0026(8) C3 0.0110(10) 0.0191(10) 0.0224(12) -0.0012(8) 0.0055(9) 0.0018(8) C4 0.0115(10) 0.0226(10) 0.0123(10) -0.0005(8) 0.0028(8) -0.0005(8) C5 0.0088(9) 0.0215(10) 0.0139(10) 0.0025(8) 0.0031(8) 0.0004(8) C6 0.0187(12) 0.0332(13) 0.0166(12) -0.0035(10) -0.0009(10) -0.0052(10) C7 0.0214(13) 0.0416(15) 0.0236(14) 0.0137(11) 0.0036(11) 0.0074(11) C8 0.0222(13) 0.0208(11) 0.0343(15) -0.0031(10) 0.0051(11) 0.0043(9) C9 0.0177(12) 0.0327(13) 0.0140(11) -0.0014(9) 0.0027(9) 0.0006(10) C10 0.0193(12) 0.0216(11) 0.0218(13) 0.0029(9) 0.0066(10) -0.0022(9) C11 0.0242(11) 0.0181(10) 0.0093(10) 0.0000(8) 0.0042(8) -0.0048(9) C12 0.0176(11) 0.0191(10) 0.0145(10) 0.0046(8) 0.0085(8) 0.0000(8) C13 0.0173(11) 0.0217(10) 0.0103(10) 0.0033(8) 0.0023(8) -0.0050(8) C14 0.0214(11) 0.0140(9) 0.0134(10) 0.0033(8) 0.0049(9) -0.0014(8) C15 0.0170(10) 0.0204(10) 0.0107(10) 0.0039(8) 0.0025(8) -0.0016(8) C16 0.0380(15) 0.0240(11) 0.0134(12) -0.0016(9) 0.0052(10) -0.0065(11) C17 0.0237(13) 0.0310(13) 0.0275(14) 0.0064(11) 0.0130(11) 0.0056(10) C18 0.0222(13) 0.0397(14) 0.0202(13) 0.0029(11) 0.0021(10) -0.0119(11) C19 0.0472(17) 0.0148(11) 0.0235(14) 0.0018(9) 0.0075(12) 0.0015(11) C20 0.0228(12) 0.0325(13) 0.0169(12) 0.0079(10) -0.0018(10) -0.0034(10) C21 0.0256(13) 0.0189(10) 0.0167(12) -0.0024(9) -0.0013(10) 0.0035(9) C22 0.0238(12) 0.0207(10) 0.0147(11) -0.0042(9) -0.0008(9) -0.0003(9) C23 0.0195(11) 0.0229(11) 0.0128(11) -0.0036(8) -0.0013(9) 0.0028(9) C24 0.0152(11) 0.0235(11) 0.0128(11) -0.0013(8) 0.0007(9) 0.0015(9) C25 0.0201(12) 0.0184(10) 0.0226(13) -0.0002(9) 0.0002(10) 0.0034(9) C26 0.0284(13) 0.0235(11) 0.0235(13) -0.0006(10) 0.0032(11) 0.0083(10) C27 0.0333(14) 0.0156(10) 0.0194(12) -0.0026(9) 0.0032(10) 0.0010(9) C28 0.0255(13) 0.0195(10) 0.0169(12) -0.0013(8) 0.0015(10) 0.0003(9) C29 0.0195(11) 0.0119(9) 0.0166(11) 0.0002(8) 0.0018(9) 0.0021(8) C30 0.0230(12) 0.0211(11) 0.0207(12) 0.0036(9) 0.0011(10) -0.0004(9) C31 0.0291(14) 0.0201(11) 0.0316(14) 0.0039(9) -0.0119(11) -0.0070(10) C32 0.0491(16) 0.0187(11) 0.0164(12) 0.0001(9) -0.0121(12) -0.0021(10) C33 0.0410(15) 0.0292(12) 0.0157(12) 0.0041(9) 0.0020(11) 0.0035(11) C34 0.0252(13) 0.0253(11) 0.0181(12) 0.0017(9) 0.0013(10) -0.0007(10) C35 0.0172(11) 0.0186(10) 0.0120(10) -0.0005(8) -0.0022(8) 0.0019(8) C36 0.0193(11) 0.0207(10) 0.0168(11) -0.0008(8) -0.0014(9) 0.0006(9) C37 0.0305(13) 0.0170(10) 0.0191(12) -0.0018(9) -0.0101(10) 0.0029(9) C38 0.0321(14) 0.0265(12) 0.0187(12) -0.0060(9) -0.0066(10) 0.0135(10) C39 0.0245(13) 0.0411(14) 0.0176(12) 0.0001(10) 0.0020(10) 0.0138(11) C40 0.0217(12) 0.0249(11) 0.0200(12) 0.0038(9) 0.0038(9) 0.0032(9) C41 0.0098(10) 0.0206(10) 0.0172(11) 0.0044(8) 0.0026(8) 0.0010(8) C42 0.0145(11) 0.0262(11) 0.0199(12) 0.0032(9) 0.0032(9) 0.0033(9) C43 0.0136(11) 0.0444(14) 0.0189(13) 0.0096(10) 0.0055(9) 0.0075(10) C44 0.0127(11) 0.0402(14) 0.0344(14) 0.0240(12) 0.0062(10) 0.0020(10) C45 0.0155(11) 0.0226(11) 0.0363(14) 0.0119(10) 0.0016(10) -0.0021(9) C46 0.0144(11) 0.0235(11) 0.0214(12) 0.0039(9) 0.0021(9) 0.0005(9) C47 0.0192(11) 0.0152(9) 0.0114(10) 0.0041(8) 0.0043(8) -0.0003(8) C48 0.0197(11) 0.0194(10) 0.0184(12) 0.0009(8) 0.0025(9) -0.0008(9) C49 0.0269(13) 0.0224(11) 0.0185(12) 0.0038(9) 0.0080(10) 0.0072(9) C50 0.0149(11) 0.0258(11) 0.0273(13) 0.0111(9) 0.0036(10) 0.0028(9) C51 0.0211(12) 0.0191(10) 0.0220(12) 0.0050(9) -0.0043(10) -0.0026(9) C52 0.0223(12) 0.0187(10) 0.0153(11) 0.0030(8) 0.0027(9) 0.0027(9) B 0.0180(12) 0.0151(10) 0.0125(12) 0.0013(9) 0.0017(9) -0.0003(9) #=============================================================================== # 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 Sc O1 2.2964(14) . . yes Sc O2 2.2652(14) . . yes Sc C1 2.498(2) . . yes Sc C5 2.5008(19) . . yes Sc C14 2.510(2) . . yes O1 C21 1.463(3) . . yes O1 C24 1.482(2) . . yes O2 C25 1.464(3) . . yes O2 C28 1.468(3) . . yes C1 C2 1.417(3) . . no C1 C5 1.416(3) . . no C1 C6 1.511(3) . . no C2 C3 1.416(3) . . no C2 C7 1.505(3) . . no C3 C4 1.419(3) . . no C3 C8 1.501(3) . . no C4 C5 1.408(3) . . no C4 C9 1.504(3) . . no C5 C10 1.505(3) . . no C11 C12 1.413(3) . . no C11 C15 1.411(3) . . no C11 C16 1.508(3) . . no C12 C13 1.409(3) . . no C12 C17 1.499(3) . . no C13 C14 1.425(3) . . no C13 C18 1.504(3) . . no C14 C15 1.427(3) . . no C14 C19 1.502(3) . . no C15 C20 1.501(3) . . no C21 C22 1.510(3) . . no C22 C23 1.520(3) . . no C23 C24 1.515(3) . . no C25 C26 1.512(3) . . no C26 C27 1.517(3) . . no C27 C28 1.511(3) . . no C6 H6 0.97(2) . . no C6 H6' 1.02(2) . . no C6 H6" 0.93(3) . . no C7 H7 0.94(2) . . no C7 H7' 0.99(2) . . no C7 H7" 0.99(2) . . no C8 H8 1.06(3) . . no C8 H8' 0.98(2) . . no C8 H8" 0.98(2) . . no C9 H9 0.99(3) . . no C9 H9' 1.03(2) . . no C9 H9" 0.99(2) . . no C10 H10 0.96(2) . . no C10 H10' 0.96(3) . . no C10 H10" 0.96(3) . . no C16 H16 0.97(2) . . no C16 H16' 0.99(2) . . no C16 H16" 1.04(3) . . no C17 H17 1.01(3) . . no C17 H17' 0.98(3) . . no C17 H17" 0.97(3) . . no C18 H18 0.93(2) . . no C18 H18' 1.04(3) . . no C18 H18" 1.04(2) . . no C19 H19 0.95(4) . . no C19 H19' 0.89(4) . . no C19 H19" 0.95(4) . . no C20 H20 1.03(2) . . no C20 H20' 1.04(2) . . no C20 H20" 0.96(2) . . no C21 D21 0.98(2) . . yes C21 D21' 0.98(2) . . yes C22 D22 0.98(2) . . yes C22 D22' 1.05(2) . . yes C23 D23 1.03(2) . . yes C23 D23' 0.98(2) . . yes C24 D24 0.96(2) . . yes C24 D24' 1.016(19) . . yes C25 D25 1.02(2) . . yes C25 D25' 0.97(2) . . yes C26 D26 1.02(2) . . yes C26 D26' 0.96(2) . . yes C27 D27 0.92(2) . . yes C27 D27' 1.01(2) . . yes C28 D28 0.93(2) . . yes C28 D28' 0.98(2) . . yes C29 C30 1.402(3) . . no C29 C34 1.403(3) . . no C29 B 1.641(3) . . yes C30 C31 1.390(3) . . no C31 C32 1.376(4) . . no C32 C33 1.382(4) . . no C33 C34 1.386(3) . . no C35 C36 1.401(3) . . no C35 C40 1.405(3) . . no C35 B 1.638(3) . . yes C36 C37 1.389(3) . . no C37 C38 1.385(3) . . no C38 C39 1.383(3) . . no C39 C40 1.388(3) . . no C41 C42 1.399(3) . . no C41 C46 1.398(3) . . no C41 B 1.648(3) . . yes C42 C43 1.389(3) . . no C43 C44 1.381(3) . . no C44 C45 1.387(3) . . no C45 C46 1.395(3) . . no C47 C48 1.408(3) . . no C47 C52 1.397(3) . . no C47 B 1.651(3) . . yes C48 C49 1.385(3) . . no C49 C50 1.384(3) . . no C50 C51 1.380(3) . . no C51 C52 1.393(3) . . no C30 H30 0.95(2) . . no C31 H31 0.94(2) . . no C32 H32 0.93(2) . . no C33 H33 0.99(3) . . no C34 H34 0.97(2) . . no C36 H36 1.00(2) . . no C37 H37 0.98(2) . . no C38 H38 0.97(2) . . no C39 H39 0.93(2) . . no C40 H40 0.93(2) . . no C42 H42 0.93(2) . . no C43 H43 0.93(2) . . no C44 H44 0.94(2) . . no C45 H45 1.00(2) . . no C46 H46 0.95(2) . . no C48 H48 0.94(2) . . no C49 H49 0.95(2) . . no C50 H50 0.93(2) . . no C51 H51 0.95(2) . . no C52 H52 0.96(2) . . 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 Sc O2 91.59(5) . . . yes O1 Sc C1 130.17(6) . . . yes O1 Sc C5 100.77(6) . . . yes O1 Sc C14 95.27(6) . . . yes O2 Sc C1 92.45(6) . . . yes O2 Sc C5 77.79(6) . . . yes O2 Sc C14 130.88(6) . . . yes C1 Sc C5 32.90(6) . . . yes C1 Sc C14 118.08(7) . . . yes C5 Sc C14 146.82(7) . . . yes Sc O1 C21 116.68(11) . . . yes Sc O1 C24 134.43(11) . . . yes C21 O1 C24 107.81(15) . . . yes Sc O2 C25 128.16(11) . . . yes Sc O2 C28 123.66(11) . . . yes C25 O2 C28 108.18(15) . . . yes Sc C1 C2 75.48(12) . . . yes Sc C1 C5 73.67(11) . . . yes Sc C1 C6 125.57(14) . . . yes C2 C1 C5 107.36(18) . . . no C2 C1 C6 124.96(19) . . . no C5 C1 C6 126.68(18) . . . no C1 C2 C3 108.54(18) . . . no C1 C2 C7 126.2(2) . . . no C3 C2 C7 122.5(2) . . . no C2 C3 C4 107.39(17) . . . no C2 C3 C8 124.14(19) . . . no C4 C3 C8 126.72(19) . . . no C3 C4 C5 108.22(17) . . . no C3 C4 C9 126.69(18) . . . no C5 C4 C9 123.95(18) . . . no Sc C5 C1 73.43(11) . . . yes Sc C5 C4 75.21(11) . . . yes Sc C5 C10 125.42(13) . . . yes C1 C5 C4 108.47(17) . . . no C1 C5 C10 126.99(18) . . . no C4 C5 C10 123.76(18) . . . no C12 C11 C15 108.11(17) . . . no C12 C11 C16 127.1(2) . . . no C15 C11 C16 123.40(19) . . . no C11 C12 C13 108.40(17) . . . no C11 C12 C17 127.41(19) . . . no C13 C12 C17 123.66(19) . . . no C12 C13 C14 108.05(17) . . . no C12 C13 C18 124.25(19) . . . no C14 C13 C18 127.05(18) . . . no Sc C14 C13 74.33(11) . . . yes Sc C14 C15 75.00(11) . . . yes Sc C14 C19 124.76(15) . . . yes C13 C14 C15 107.28(17) . . . no C13 C14 C19 127.3(2) . . . no C15 C14 C19 124.5(2) . . . no C11 C15 C14 108.12(17) . . . no C11 C15 C20 122.44(18) . . . no C14 C15 C20 127.44(19) . . . no O1 C21 C22 105.56(16) . . . yes C21 C22 C23 101.29(17) . . . no C22 C23 C24 102.50(17) . . . no O1 C24 C23 105.49(16) . . . yes O2 C25 C26 106.14(17) . . . yes C25 C26 C27 102.49(17) . . . no C26 C27 C28 101.78(17) . . . no O2 C28 C27 105.05(17) . . . yes C1 C6 H6 111.9(13) . . . no C1 C6 H6' 113.4(13) . . . no C1 C6 H6" 107.8(16) . . . no H6 C6 H6' 107.4(17) . . . no H6 C6 H6" 107(2) . . . no H6' C6 H6" 109(2) . . . no C2 C7 H7 111.0(14) . . . no C2 C7 H7' 113.5(13) . . . no C2 C7 H7" 107.5(14) . . . no H7 C7 H7' 110.3(19) . . . no H7 C7 H7" 105.3(19) . . . no H7' C7 H7" 108.8(19) . . . no C3 C8 H8 111.5(13) . . . no C3 C8 H8' 110.6(13) . . . no C3 C8 H8" 117.3(14) . . . no H8 C8 H8' 106.2(18) . . . no H8 C8 H8" 104.3(19) . . . no H8' C8 H8" 106.1(19) . . . no C4 C9 H9 107.5(16) . . . no C4 C9 H9' 113.5(13) . . . no C4 C9 H9" 109.5(13) . . . no H9 C9 H9' 105(2) . . . no H9 C9 H9" 111(2) . . . no H9' C9 H9" 110.8(18) . . . no C5 C10 H10 112.1(13) . . . no C5 C10 H10' 114.0(16) . . . no C5 C10 H10" 108.0(16) . . . no H10 C10 H10' 109.6(19) . . . no H10 C10 H10" 109(2) . . . no H10' C10 H10" 104(2) . . . no C11 C16 H16 112.0(14) . . . no C11 C16 H16' 107.0(13) . . . no C11 C16 H16" 108.2(15) . . . no H16 C16 H16' 108.6(18) . . . no H16 C16 H16" 113(2) . . . no H16' C16 H16" 108.0(19) . . . no C12 C17 H17 111.3(14) . . . no C12 C17 H17' 109.7(16) . . . no C12 C17 H17" 110.1(13) . . . no H17 C17 H17' 108(2) . . . no H17 C17 H17" 111(2) . . . no H17' C17 H17" 107(2) . . . no C13 C18 H18 108.6(15) . . . no C13 C18 H18' 114.1(12) . . . no C13 C18 H18" 113.4(13) . . . no H18 C18 H18' 105(2) . . . no H18 C18 H18" 105.0(19) . . . no H18' C18 H18" 110(2) . . . no C14 C19 H19 111(2) . . . no C14 C19 H19' 115(2) . . . no C14 C19 H19" 113(2) . . . no H19 C19 H19' 98(3) . . . no H19 C19 H19" 91(3) . . . no H19' C19 H19" 123(4) . . . no C15 C20 H20 107.9(12) . . . no C15 C20 H20' 107.6(12) . . . no C15 C20 H20" 113.1(14) . . . no H20 C20 H20' 109.7(18) . . . no H20 C20 H20" 104.0(18) . . . no H20' C20 H20" 114.4(18) . . . no O1 C21 D21 106.8(11) . . . yes O1 C21 D21' 107.2(12) . . . yes C22 C21 D21 111.4(11) . . . yes C22 C21 D21' 115.7(13) . . . yes D21 C21 D21' 109.7(17) . . . yes C21 C22 D22 110.0(12) . . . yes C21 C22 D22' 108.2(11) . . . yes C23 C22 D22 116.7(12) . . . yes C23 C22 D22' 113.1(12) . . . yes D22 C22 D22' 107.2(17) . . . yes C22 C23 D23 111.1(11) . . . yes C22 C23 D23' 114.4(12) . . . yes C24 C23 D23 111.2(11) . . . yes C24 C23 D23' 109.3(12) . . . yes D23 C23 D23' 108.3(17) . . . yes O1 C24 D24 106.0(11) . . . yes O1 C24 D24' 108.7(11) . . . yes C23 C24 D24 112.7(11) . . . yes C23 C24 D24' 114.8(11) . . . yes D24 C24 D24' 108.8(15) . . . yes O2 C25 D25 108.2(11) . . . yes O2 C25 D25' 107.0(11) . . . yes C26 C25 D25 115.3(11) . . . yes C26 C25 D25' 108.8(10) . . . yes D25 C25 D25' 111.0(15) . . . yes C25 C26 D26 109.7(13) . . . yes C25 C26 D26' 109.4(13) . . . yes C27 C26 D26 112.2(12) . . . yes C27 C26 D26' 110.2(13) . . . yes D26 C26 D26' 112.4(18) . . . yes C26 C27 D27 116.7(13) . . . yes C26 C27 D27' 109.3(12) . . . yes C28 C27 D27 108.3(14) . . . yes C28 C27 D27' 108.8(11) . . . yes D27 C27 D27' 111.3(18) . . . yes O2 C28 D28 107.3(12) . . . yes O2 C28 D28' 107.2(12) . . . yes C27 C28 D28 116.1(12) . . . yes C27 C28 D28' 109.6(12) . . . yes D28 C28 D28' 111.0(18) . . . yes C30 C29 C34 114.87(19) . . . no C30 C29 B 121.46(18) . . . yes C34 C29 B 123.55(18) . . . yes C29 C30 C31 122.4(2) . . . no C30 C31 C32 120.8(3) . . . no C31 C32 C33 118.8(2) . . . no C32 C33 C34 120.1(2) . . . no C29 C34 C33 123.1(2) . . . no C36 C35 C40 114.80(18) . . . no C36 C35 B 122.84(17) . . . yes C40 C35 B 122.05(17) . . . yes C35 C36 C37 123.15(19) . . . no C36 C37 C38 120.2(2) . . . no C37 C38 C39 118.5(2) . . . no C38 C39 C40 120.7(2) . . . no C35 C40 C39 122.6(2) . . . no C42 C41 C46 115.39(19) . . . no C42 C41 B 121.12(17) . . . yes C46 C41 B 123.34(18) . . . yes C41 C42 C43 122.8(2) . . . no C42 C43 C44 120.0(2) . . . no C43 C44 C45 119.4(2) . . . no C44 C45 C46 119.6(2) . . . no C41 C46 C45 122.8(2) . . . no C48 C47 C52 114.79(18) . . . no C48 C47 B 120.49(17) . . . yes C52 C47 B 124.48(17) . . . yes C47 C48 C49 123.0(2) . . . no C48 C49 C50 120.5(2) . . . no C49 C50 C51 118.2(2) . . . no C50 C51 C52 121.0(2) . . . no C47 C52 C51 122.51(19) . . . no C31 C30 H30 117.8(13) . . . no C29 C30 H30 119.8(13) . . . no C30 C31 H31 119.7(14) . . . no C32 C31 H31 119.5(14) . . . no C33 C32 H32 119.3(13) . . . no C31 C32 H32 121.9(14) . . . no C32 C33 H33 117.9(14) . . . no C34 C33 H33 122.0(14) . . . no C29 C34 H34 118.3(12) . . . no C33 C34 H34 118.6(12) . . . no C37 C36 H36 115.6(11) . . . no C35 C36 H36 121.3(11) . . . no C36 C37 H37 121.9(13) . . . no C38 C37 H37 117.9(12) . . . no C37 C38 H38 123.1(13) . . . no C39 C38 H38 118.4(13) . . . no C40 C39 H39 119.9(15) . . . no C38 C39 H39 119.3(15) . . . no C35 C40 H40 117.4(13) . . . no C39 C40 H40 119.9(13) . . . no C41 C42 H42 120.1(13) . . . no C43 C42 H42 117.1(13) . . . no C44 C43 H43 118.7(14) . . . no C42 C43 H43 121.2(14) . . . no C43 C44 H44 122.8(14) . . . no C45 C44 H44 117.8(14) . . . no C46 C45 H45 121.2(12) . . . no C44 C45 H45 119.2(12) . . . no C41 C46 H46 121.6(13) . . . no C45 C46 H46 115.5(13) . . . no C47 C48 H48 118.6(13) . . . no C49 C48 H48 118.4(13) . . . no C50 C49 H49 118.2(13) . . . no C48 C49 H49 121.3(13) . . . no C49 C50 H50 122.5(12) . . . no C51 C50 H50 119.3(12) . . . no C50 C51 H51 117.2(13) . . . no C52 C51 H51 121.8(13) . . . no C51 C52 H52 119.4(13) . . . no C47 C52 H52 118.1(13) . . . no C29 B C41 111.54(16) . . . yes C29 B C47 111.56(16) . . . yes C35 B C47 113.63(16) . . . yes C41 B C47 103.48(15) . . . yes C35 B C41 111.74(16) . . . yes C29 B C35 105.09(15) . . . yes 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 O2 Sc O1 C21 -178.12(13) . . . . no O2 Sc O1 C24 15.53(16) . . . . no C1 Sc O1 C21 87.33(14) . . . . no C1 Sc O1 C24 -79.02(17) . . . . no C5 Sc O1 C21 104.01(13) . . . . no C5 Sc O1 C24 -62.34(17) . . . . no C14 Sc O1 C21 -46.81(13) . . . . no C14 Sc O1 C24 146.83(16) . . . . no O1 Sc O2 C25 1.32(15) . . . . no O1 Sc O2 C28 -179.46(14) . . . . no C1 Sc O2 C25 131.65(15) . . . . no C1 Sc O2 C28 -49.14(14) . . . . no C5 Sc O2 C25 102.00(15) . . . . no C5 Sc O2 C28 -78.79(14) . . . . no C14 Sc O2 C25 -97.04(16) . . . . no C14 Sc O2 C28 82.17(15) . . . . no O1 Sc C1 C2 -82.12(13) . . . . no O1 Sc C1 C5 31.27(14) . . . . no O1 Sc C1 C6 155.03(15) . . . . no O2 Sc C1 C2 -176.27(12) . . . . no O2 Sc C1 C5 -62.88(11) . . . . no O2 Sc C1 C6 60.88(17) . . . . no C5 Sc C1 C2 -113.39(17) . . . . no C5 Sc C1 C6 123.8(2) . . . . no C14 Sc C1 C2 43.79(14) . . . . no C14 Sc C1 C5 157.18(11) . . . . no C14 Sc C1 C6 -79.06(18) . . . . no O1 Sc C5 C1 -156.19(11) . . . . no O1 Sc C5 C4 -41.32(12) . . . . no O1 Sc C5 C10 79.84(17) . . . . no O2 Sc C5 C1 114.51(12) . . . . no O2 Sc C5 C4 -130.62(12) . . . . no O2 Sc C5 C10 -9.46(16) . . . . no C1 Sc C5 C4 114.87(16) . . . . no C1 Sc C5 C10 -124.0(2) . . . . no C14 Sc C5 C1 -38.70(17) . . . . no C14 Sc C5 C4 76.17(16) . . . . no C14 Sc C5 C10 -162.67(15) . . . . no O1 Sc C14 C13 -57.79(11) . . . . no O1 Sc C14 C15 -171.03(11) . . . . no O1 Sc C14 C19 67.11(19) . . . . no O2 Sc C14 C13 38.91(14) . . . . no O2 Sc C14 C15 -74.33(13) . . . . no O2 Sc C14 C19 163.81(17) . . . . no C1 Sc C14 C13 160.63(11) . . . . no C1 Sc C14 C15 47.39(13) . . . . no C1 Sc C14 C19 -74.5(2) . . . . no C5 Sc C14 C13 -176.73(12) . . . . no C5 Sc C14 C15 70.03(16) . . . . no C5 Sc C14 C19 -51.8(2) . . . . no Sc O1 C21 C22 171.65(12) . . . . no C24 O1 C21 C22 -18.5(2) . . . . no Sc O1 C24 C23 159.54(13) . . . . no C21 O1 C24 C23 -7.7(2) . . . . no Sc O2 C25 C26 172.25(12) . . . . no C28 O2 C25 C26 -7.1(2) . . . . no Sc O2 C28 C27 162.30(12) . . . . no C25 O2 C28 C27 -18.4(2) . . . . no C6 C1 C5 Sc -122.5(2) . . . . no Sc C1 C2 C3 65.95(14) . . . . no Sc C1 C2 C7 -132.6(2) . . . . no C5 C1 C2 C3 -1.4(2) . . . . no C5 C1 C2 C7 160.0(2) . . . . no C6 C1 C2 C3 -170.53(19) . . . . no C6 C1 C2 C7 -9.1(3) . . . . no Sc C1 C5 C4 -67.65(14) . . . . no Sc C1 C5 C10 122.2(2) . . . . no C2 C1 C5 Sc 68.58(14) . . . . no C2 C1 C5 C4 0.9(2) . . . . no C6 C1 C5 C4 169.82(19) . . . . no C6 C1 C5 C10 -0.3(3) . . . . no C2 C1 C5 C10 -169.23(19) . . . . no C1 C2 C3 C8 167.11(19) . . . . no C7 C2 C3 C4 -160.95(19) . . . . no C1 C2 C3 C4 1.3(2) . . . . no C7 C2 C3 C8 4.8(3) . . . . no C2 C3 C4 C5 -0.7(2) . . . . no C2 C3 C4 C9 167.38(19) . . . . no C8 C3 C4 C9 2.1(3) . . . . no C8 C3 C4 C5 -166.05(19) . . . . no C3 C4 C5 Sc -66.58(14) . . . . no C3 C4 C5 C1 -0.1(2) . . . . no C9 C4 C5 Sc 124.89(19) . . . . no C9 C4 C5 C1 -168.64(18) . . . . no C3 C4 C5 C10 170.43(18) . . . . no C9 C4 C5 C10 1.9(3) . . . . no C15 C11 C12 C13 -0.6(2) . . . . no C15 C11 C12 C17 171.3(2) . . . . no C16 C11 C12 C13 -167.5(2) . . . . no C16 C11 C12 C17 4.4(4) . . . . no C12 C11 C15 C14 1.7(2) . . . . no C12 C11 C15 C20 -163.31(19) . . . . no C16 C11 C15 C14 169.2(2) . . . . no C16 C11 C15 C20 4.2(3) . . . . no C11 C12 C13 C14 -0.7(2) . . . . no C11 C12 C13 C18 170.61(19) . . . . no C17 C12 C13 C14 -172.9(2) . . . . no C17 C12 C13 C18 -1.6(3) . . . . no C12 C13 C14 Sc -66.65(14) . . . . no C12 C13 C14 C15 1.7(2) . . . . no C18 C13 C14 Sc 122.4(2) . . . . no C18 C13 C14 C15 -169.28(19) . . . . no C18 C13 C14 C19 0.3(3) . . . . no C12 C13 C14 C19 171.3(2) . . . . no Sc C14 C15 C11 65.81(14) . . . . no Sc C14 C15 C20 -130.2(2) . . . . no C13 C14 C15 C20 161.9(2) . . . . no C19 C14 C15 C11 -172.0(2) . . . . no C13 C14 C15 C11 -2.1(2) . . . . no C19 C14 C15 C20 -8.0(3) . . . . no O1 C21 C22 C23 37.0(2) . . . . no C21 C22 C23 C24 -40.9(2) . . . . no C22 C23 C24 O1 30.4(2) . . . . no O2 C25 C26 C27 29.4(2) . . . . no C25 C26 C27 C28 -39.7(2) . . . . no C26 C27 C28 O2 36.1(2) . . . . no C34 C29 C30 C31 1.9(3) . . . . no B C29 C30 C31 178.10(19) . . . . no C30 C29 C34 C33 -2.5(3) . . . . no B C29 C34 C33 -178.6(2) . . . . no C30 C29 B C35 -77.3(2) . . . . no C30 C29 B C41 43.9(2) . . . . no C30 C29 B C47 159.13(18) . . . . no C34 C29 B C35 98.6(2) . . . . no C34 C29 B C41 -140.19(19) . . . . no C34 C29 B C47 -25.0(3) . . . . no C29 C30 C31 C32 0.2(4) . . . . no C30 C31 C32 C33 -1.8(3) . . . . no C31 C32 C33 C34 1.2(4) . . . . no C32 C33 C34 C29 1.0(4) . . . . no C40 C35 C36 C37 1.0(3) . . . . no B C35 C36 C37 174.66(19) . . . . no C36 C35 C40 C39 -0.9(3) . . . . no B C35 C40 C39 -174.7(2) . . . . no C36 C35 B C29 -85.7(2) . . . . no C36 C35 B C41 153.21(18) . . . . no C36 C35 B C47 36.6(3) . . . . no C40 C35 B C29 87.6(2) . . . . no C40 C35 B C41 -33.6(3) . . . . no C40 C35 B C47 -150.20(19) . . . . no C35 C36 C37 C38 0.1(3) . . . . no C36 C37 C38 C39 -1.2(3) . . . . no C37 C38 C39 C40 1.3(3) . . . . no C38 C39 C40 C35 -0.2(3) . . . . no C46 C41 C42 C43 -1.2(3) . . . . no B C41 C42 C43 -176.92(19) . . . . no C42 C41 C46 C45 -0.2(3) . . . . no B C41 C46 C45 175.39(19) . . . . no C42 C41 B C29 -156.71(18) . . . . no C42 C41 B C35 -39.4(2) . . . . no C42 C41 B C47 83.2(2) . . . . no C46 C41 B C29 27.9(3) . . . . no C46 C41 B C35 145.20(19) . . . . no C46 C41 B C47 -92.2(2) . . . . no C41 C42 C43 C44 1.8(3) . . . . no C42 C43 C44 C45 -0.8(3) . . . . no C43 C44 C45 C46 -0.5(3) . . . . no C44 C45 C46 C41 1.1(3) . . . . no C52 C47 C48 C49 -2.0(3) . . . . no B C47 C48 C49 -176.6(2) . . . . no C48 C47 C52 C51 1.9(3) . . . . no B C47 C52 C51 176.33(19) . . . . no C48 C47 B C29 -41.8(2) . . . . no C48 C47 B C35 -160.40(18) . . . . no C48 C47 B C41 78.2(2) . . . . no C52 C47 B C29 144.06(19) . . . . no C52 C47 B C35 25.5(3) . . . . no C52 C47 B C41 -95.9(2) . . . . no C47 C48 C49 C50 0.3(3) . . . . no C48 C49 C50 C51 1.5(3) . . . . no C49 C50 C51 C52 -1.5(3) . . . . no C50 C51 C52 C47 -0.2(3) . . . . 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 Sc C8 3.720(2) . . no Sc C16 3.685(2) . . no Sc C17 3.620(2) . . no O1 C3 3.346(2) . . no O1 C9 3.152(3) . . no O1 C18 3.103(3) . . no O2 C17 3.133(3) . . no O2 C11 3.239(2) . . no O2 C12 2.998(2) . . no O1 H18" 2.67(2) . . no O2 H10 2.85(2) . . no C2 C44 3.587(3) . . no C2 C15 3.326(3) . . no C2 C20 3.511(3) . . no C3 C44 3.373(3) . . no C3 O1 3.346(2) . . no C3 C21 3.469(3) . . no C4 C44 3.306(3) . . no C4 C21 3.531(3) . . no C5 C44 3.502(3) . . no C5 C43 3.414(3) . . no C7 C20 3.119(3) . . no C7 C37 3.532(3) . 2_645 no C7 C15 3.556(3) . . no C8 C21 3.432(3) . . no C8 Sc 3.720(2) . . no C9 O1 3.152(3) . . no C9 C24 3.380(3) . . no C9 C21 3.535(3) . . no C9 C45 3.584(3) . . no C10 C28 3.350(3) . . no C10 C43 3.583(3) . . no C10 C32 3.549(3) . 4_555 no C11 C28 3.482(3) . . no C11 O2 3.239(2) . . no C12 O2 2.998(2) . . no C13 C21 3.462(3) . . no C15 C2 3.326(3) . . no C15 C7 3.556(3) . . no C16 Sc 3.685(2) . . no C16 C28 3.319(3) . . no C16 C51 3.540(3) . 4_455 no C17 O2 3.133(3) . . no C17 Sc 3.620(2) . . no C17 C25 3.489(3) . . no C18 O1 3.103(3) . . no C18 C21 3.216(3) . . no C20 C2 3.511(3) . . no C20 C7 3.119(3) . . no C21 C13 3.462(3) . . no C21 C9 3.535(3) . . no C21 C8 3.432(3) . . no C21 C18 3.216(3) . . no C21 C3 3.469(3) . . no C21 C4 3.531(3) . . no C22 C31 3.548(3) . 3_555 no C23 C48 3.581(3) . 1_455 no C23 C45 3.568(3) . 1_455 no C24 C25 3.164(3) . . no C24 C9 3.380(3) . . no C25 C17 3.489(3) . . no C25 C24 3.164(3) . . no C28 C16 3.319(3) . . no C28 C11 3.482(3) . . no C28 C10 3.350(3) . . no C30 C46 3.210(3) . . no C30 C40 3.589(3) . . no C31 C22 3.548(3) . 3_555 no C32 C10 3.549(3) . 4_554 no C34 C48 3.138(3) . . no C36 C52 3.199(3) . . no C37 C7 3.532(3) . 2_655 no C40 C42 3.193(3) . . no C40 C30 3.589(3) . . no C42 C40 3.193(3) . . no C43 C10 3.583(3) . . no C43 C5 3.414(3) . . no C44 C4 3.306(3) . . no C44 C2 3.587(3) . . no C44 C3 3.373(3) . . no C44 C5 3.502(3) . . no C45 C9 3.584(3) . . no C45 C23 3.568(3) . 1_655 no C46 C30 3.210(3) . . no C48 C34 3.138(3) . . no C48 C23 3.581(3) . 1_655 no C51 C16 3.540(3) . 4_654 no C52 C36 3.199(3) . . no C1 D28 3.07(2) . . no C2 H44 2.95(2) . . no C3 D21 2.88(2) . . no C3 H44 2.84(2) . . no C4 D21 3.02(2) . . no C6 H10' 2.93(3) . . no C6 H7 2.81(2) . . no C6 D28 2.83(2) . . no C7 H8' 2.89(2) . . no C7 H20" 2.80(2) . . no C7 H20' 2.86(2) . . no C7 H6" 3.03(3) . . no C8 H7" 3.07(2) . . no C8 H19" 3.06(4) . . no C8 D21 2.63(2) . . no C8 H9" 2.89(2) . . no C8 H7' 3.00(2) . . no C9 D21 2.93(2) . . no C9 H8 2.81(2) . . no C9 D24' 2.936(19) . . no C9 H10 2.93(2) . . no C9 D22 3.04(2) . 3_555 no C10 H9' 2.89(2) . . no C10 D28 2.96(2) . . no C10 D27' 3.02(2) . . no C10 H6 2.85(2) . . no C11 D28' 3.07(2) . . no C11 H20 2.76(2) . 3_556 no C12 H20 2.94(2) . 3_556 no C13 D21' 2.87(2) . . no C14 D21' 2.98(2) . . no C15 H16' 3.09(2) . 3_556 no C16 H20 2.96(2) . . no C16 D28' 2.68(2) . . no C16 H20" 2.99(2) . . no C16 H17" 2.89(2) . . no C16 H20 2.97(2) . 3_556 no C17 H16" 2.78(3) . . no C17 D28' 3.05(2) . . no C17 D25 3.022(19) . . no C17 H36 3.02(2) . 4_455 no C17 H18 3.03(2) . . no C17 H18" 3.06(2) . . no C18 D21' 2.62(2) . . no C18 H17 2.91(3) . . no C18 H19 2.86(4) . . no C19 D21' 2.87(2) . . no C19 H20' 2.73(2) . . no C19 H18' 2.89(2) . . no C20 H16' 2.81(2) . . no C20 H7' 2.83(2) . . no C20 H7 2.83(2) . . no C20 H16' 3.07(2) . 3_556 no C21 H18' 2.96(2) . . no C21 H9" 2.94(2) . . no C21 H18" 2.99(2) . . no C22 H31 3.04(2) . 3_555 no C23 H9" 2.97(2) . 3_555 no C24 D25' 2.880(18) . . no C24 H9' 2.91(2) . . no C24 D25 2.701(19) . . no C25 H17 3.00(3) . . no C25 D24 2.916(18) . . no C25 H10 3.04(2) . . no C25 D24' 2.722(19) . . no C28 H16 2.98(2) . . no C28 H10' 2.87(2) . . no C28 H17" 3.04(2) . . no C29 H46 2.78(2) . . no C29 H48 2.80(2) . . no C30 H46 2.78(2) . . no C31 H18' 3.07(3) . 3_555 no C31 D22' 2.97(2) . 3_555 no C32 H10' 2.75(2) . 4_554 no C32 H18' 2.95(3) . 3_555 no C34 D26' 3.04(2) . 4_654 no C34 H48 2.74(2) . . no C35 H52 2.80(2) . . no C35 H42 2.82(2) . . no C36 H52 2.68(2) . . no C37 H6' 3.08(2) . 4_554 no C38 H20" 2.94(2) . 4_554 no C40 H42 2.86(2) . . no C41 H30 2.88(2) . . no C41 H40 2.74(2) . . no C42 D24 3.036(19) . 1_655 no C42 H40 2.79(2) . . no C42 H10" 2.95(3) . . no C42 D25 2.94(2) . 1_655 no C43 H17 3.00(3) . 1_655 no C43 D25 2.87(2) . 1_655 no C43 D24 2.87(2) . 1_655 no C43 H10" 2.90(3) . . no C44 D24 2.81(2) . 1_655 no C44 H9 3.07(3) . . no C44 H18" 2.96(2) . 1_655 no C45 D23' 2.94(2) . 1_655 no C45 H9 2.77(3) . . no C45 D24 2.93(2) . 1_655 no C46 D23' 2.81(2) . 1_655 no C46 H30 2.91(2) . . no C46 H9 3.05(3) . . no C47 H36 2.89(2) . . no C47 H34 2.72(2) . . no C48 H34 2.67(2) . . no C49 D27 2.91(2) . 4_654 no C49 H9' 3.05(2) . 1_655 no C49 D24' 2.990(19) . 1_655 no C50 H9' 2.75(2) . 1_655 no C51 H16" 2.81(3) . 4_654 no C51 D25' 2.84(2) . 1_655 no C52 H36 2.77(2) . . no C52 D25' 2.99(2) . 1_655 no H6 H10' 2.31(3) . . no H6 D28 2.40(3) . . no H6 C10 2.85(2) . . no H6' C37 3.08(2) . 4_555 no H6' H16 2.39(3) . . no H6" C7 3.03(3) . . no H6" H7 2.57(3) . . no H7 C20 2.83(2) . . no H7 H6" 2.57(3) . . no H7 C6 2.81(2) . . no H7 H20" 2.27(3) . . no H7' C8 3.00(2) . . no H7' C20 2.83(2) . . no H7' H20' 2.27(3) . . no H7" H18 2.55(3) . 1_655 no H7" H8' 2.59(3) . . no H7" C8 3.07(2) . . no H8 C9 2.81(2) . . no H8 D21 2.28(3) . . no H8 H48 2.47(3) . 3_655 no H8 H9" 2.24(3) . . no H8' H7" 2.59(3) . . no H8' C7 2.89(2) . . no H8" D21 2.52(3) . . no H8" H19" 2.26(5) . . no H9 C46 3.05(3) . . no H9 C44 3.07(3) . . no H9 C45 2.77(3) . . no H9' C49 3.05(2) . 1_455 no H9' C50 2.75(2) . 1_455 no H9' H10 2.42(3) . . no H9' D24' 2.23(3) . . no H9' C10 2.89(2) . . no H9' C24 2.91(2) . . no H9' H50 2.57(3) . 1_455 no H9" D23 2.54(3) . . no H9" C23 2.97(2) . 3_555 no H9" C8 2.89(2) . . no H9" C21 2.94(2) . . no H9" H8 2.24(3) . . no H9" D21 2.22(3) . . no H9" D23 2.39(3) . 3_555 no H10 O2 2.85(2) . . no H10 C9 2.93(2) . . no H10 D25' 2.39(3) . . no H10 H9' 2.42(3) . . no H10 C25 3.04(2) . . no H10' C28 2.87(2) . . no H10' C6 2.93(3) . . no H10' D27' 2.45(3) . . no H10' D28 2.37(3) . . no H10' H6 2.31(3) . . no H10' H32 2.59(3) . 4_555 no H10' C32 2.75(2) . 4_555 no H10" C43 2.90(3) . . no H10" C42 2.95(3) . . no H10" H40 2.52(3) . . no H16 H6' 2.39(3) . . no H16 D28' 2.53(3) . . no H16 C28 2.98(2) . . no H16' C15 3.09(2) . 3_556 no H16' H20 2.40(3) . . no H16' C20 3.07(2) . 3_556 no H16' H20 2.57(3) . 3_556 no H16' C20 2.81(2) . . no H16" C17 2.78(3) . . no H16" H17" 2.21(4) . . no H16" D28' 2.31(3) . . no H16" C51 2.81(3) . 4_455 no H17 C25 3.00(3) . . no H17 C43 3.00(3) . 1_455 no H17 H18" 2.55(4) . . no H17 C18 2.91(3) . . no H17 D25 2.30(3) . . no H17 H43 2.41(3) . 1_455 no H17' H36 2.47(3) . 4_455 no H17" C28 3.04(2) . . no H17" H16" 2.21(4) . . no H17" D28' 2.32(3) . . no H17" C16 2.89(2) . . no H18 C17 3.03(2) . . no H18 H7" 2.55(3) . 1_455 no H18 H38 2.52(3) . 2_545 no H18' C31 3.07(3) . 3_555 no H18' H19 2.25(5) . . no H18' D21' 2.20(3) . . no H18' C19 2.89(2) . . no H18' C21 2.96(2) . . no H18' H32 2.50(3) . 3_555 no H18' C32 2.95(3) . 3_555 no H18" C44 2.96(2) . 1_455 no H18" C21 2.99(2) . . no H18" O1 2.67(2) . . no H18" H17 2.55(4) . . no H18" H44 2.58(3) . 1_455 no H18" C17 3.06(2) . . no H19 C18 2.86(4) . . no H19 H18' 2.25(5) . . no H19 D21' 2.48(4) . . no H19 D27' 2.47(4) . 2_545 no H19' H51 2.41(4) . 2_645 no H19' H20' 2.56(4) . . no H19" C8 3.06(4) . . no H19" H8" 2.26(5) . . no H19" D21' 2.57(4) . . no H20 C12 2.94(2) . 3_556 no H20 H16' 2.57(3) . 3_556 no H20 H16' 2.40(3) . . no H20 C16 2.97(2) . 3_556 no H20 C16 2.96(2) . . no H20 C11 2.76(2) . 3_556 no H20' C7 2.86(2) . . no H20' C19 2.73(2) . . no H20' H7' 2.27(3) . . no H20' H19' 2.56(4) . . no H20" C16 2.99(2) . . no H20" H7 2.27(3) . . no H20" C38 2.94(2) . 4_555 no H20" C7 2.80(2) . . no H20" H38 2.52(3) . 4_555 no D21 H8" 2.52(3) . . no D21 H9" 2.22(3) . . no D21 H8 2.28(3) . . no D21 C3 2.88(2) . . no D21 C4 3.02(2) . . no D21 C9 2.93(2) . . no D21 C8 2.63(2) . . no D21' C14 2.98(2) . . no D21' C18 2.62(2) . . no D21' C13 2.87(2) . . no D21' H18' 2.20(3) . . no D21' H19 2.48(4) . . no D21' C19 2.87(2) . . no D21' H19" 2.57(4) . . no D22 H49 2.58(3) . 3_655 no D22 C9 3.04(2) . 3_555 no D22' C31 2.97(2) . 3_555 no D23 H9" 2.54(3) . . no D23 H9" 2.39(3) . 3_555 no D23' C45 2.94(2) . 1_455 no D23' C46 2.81(2) . 1_455 no D24 C43 2.87(2) . 1_455 no D24 C44 2.81(2) . 1_455 no D24 C42 3.036(19) . 1_455 no D24 C25 2.916(18) . . no D24 D25 2.20(3) . . no D24 C45 2.93(2) . 1_455 no D24' D25 2.57(3) . . no D24' H9' 2.23(3) . . no D24' C9 2.936(19) . . no D24' C25 2.722(19) . . no D24' C49 2.990(19) . 1_455 no D24' D25' 2.17(3) . . no D25 H17 2.30(3) . . no D25 D24' 2.57(3) . . no D25 C24 2.701(19) . . no D25 D24 2.20(3) . . no D25 C17 3.022(19) . . no D25 C42 2.94(2) . 1_455 no D25 C43 2.87(2) . 1_455 no D25' C24 2.880(18) . . no D25' C52 2.99(2) . 1_455 no D25' H10 2.39(3) . . no D25' C51 2.84(2) . 1_455 no D25' D24' 2.17(3) . . no D26 H52 2.58(3) . 1_455 no D26' H34 2.30(3) . 4_455 no D26' C34 3.04(2) . 4_455 no D27 C49 2.91(2) . 4_455 no D27' C10 3.02(2) . . no D27' H10' 2.45(3) . . no D27' H19 2.47(4) . 2_555 no D28 C10 2.96(2) . . no D28 H6 2.40(3) . . no D28 C6 2.83(2) . . no D28 C1 3.07(2) . . no D28 H10' 2.37(3) . . no D28' H16" 2.31(3) . . no D28' H17" 2.32(3) . . no D28' C11 3.07(2) . . no D28' C16 2.68(2) . . no D28' C17 3.05(2) . . no D28' H16 2.53(3) . . no H30 C41 2.88(2) . . no H30 C46 2.91(2) . . no H31 C22 3.04(2) . 3_555 no H32 H18' 2.50(3) . 3_555 no H32 H10' 2.59(3) . 4_554 no H33 H42 2.50(3) . 4_554 no H34 C47 2.72(2) . . no H34 C48 2.67(2) . . no H34 H48 2.48(3) . . no H34 D26' 2.30(3) . 4_654 no H36 C47 2.89(2) . . no H36 C52 2.77(2) . . no H36 H52 2.42(3) . . no H36 C17 3.02(2) . 4_654 no H36 H17' 2.47(3) . 4_654 no H38 H18 2.52(3) . 2_555 no H38 H20" 2.52(3) . 4_554 no H40 C41 2.74(2) . . no H40 C42 2.79(2) . . no H40 H10" 2.52(3) . . no H42 C35 2.82(2) . . no H42 C40 2.86(2) . . no H42 H33 2.50(3) . 4_555 no H43 H17 2.41(3) . 1_655 no H44 C2 2.95(2) . . no H44 C3 2.84(2) . . no H44 H18" 2.58(3) . 1_655 no H45 H46 2.52(3) . 3_655 no H46 C29 2.78(2) . . no H46 C30 2.78(2) . . no H46 H45 2.52(3) . 3_655 no H48 C29 2.80(2) . . no H48 C34 2.74(2) . . no H48 H34 2.48(3) . . no H48 H8 2.47(3) . 3_655 no H49 D22 2.58(3) . 3_655 no H50 H9' 2.57(3) . 1_655 no H51 H19' 2.41(4) . 2_655 no H52 C35 2.80(2) . . no H52 C36 2.68(2) . . no H52 D26 2.58(3) . 1_655 no H52 H36 2.42(3) . . no #===End of Crystallographic Information File