# CIF-file generated for C100H108B2F4Sc2 CP783 #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date '2003-03-05 09:07:55' _audit_creation_method ; PLATON option SHELXL97-2 & Manual Editing ; _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 11:10:55 Consider this CIF submission for deposition of the 9-th X-ray structure of a manuscript to be submitted to : EURJIC (Our Compound_Identification_Code : CP783) ; #=============================================================================== # 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 ; Refinement was frustrated by a disorder problem: from the solution it was clear that some atoms of residue 4 (tetraphenylborate anion) were highly disordered: the carbons showed unrealistic displacement parameters when allowed to vary anisotropically, suggesting dynamic disorder (dynamic means that the smeared electron density is due to fluctuations of the atomic positions within each unit cell), which is in line with the weak scattering power of the crystals investigated. It was tried to describe the smeared electron density by different site occupancy factors but no satisfactory discrete model could be fitted. ; # 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. (2003). 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. Multi-Scan Absorption Correction Program. University of G\"ottingen, Germany, 2001 Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. 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. Displacement ellipsoids for non-H are represented at the 50% probability level. The H-atoms have been omitted to improve clarity. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H34 F2 Sc, C24 H20 B' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C50 H54 B F2 Sc' _chemical_formula_iupac ? _chemical_formula_weight 748.74 _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' F F 0.0171 0.0103 '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' 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' _symmetry_Int_Tables_number 14 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 19.286(1) _cell_length_b 21.404(1) _cell_length_c 20.393(1) _cell_angle_alpha 90 _cell_angle_beta 90.399(1) _cell_angle_gamma 90 _cell_volume 8418.0(7) _cell_formula_units_Z 8 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 7156 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 26.89 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 7156 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.18 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.181 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3180 _exptl_absorpt_coefficient_mu 0.216 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.880 _exptl_absorpt_correction_T_max 0.962 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _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 ; _diffrn_measurement_device_type ; Bruker Smart Apex ; _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 '4096x4096 / 62x62 (binned 512)' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? 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 64817 _diffrn_reflns_av_R_equivalents 0.0770 _diffrn_reflns_av_sigmaI/netI 0.0854 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.21 _diffrn_reflns_theta_max 26.02 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.997 _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 SADABS (Sheldrick, 2001) ; # number of unique reflections _reflns_number_total 16555 _reflns_number_gt 9429 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART, Bruker Version 5.624, 2001' _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, 2003) PLATON (Spek, 1994) ; _computing_publication_material 'PLATON (Spek, 1990)' #=============================================================================== # 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^)+(0.1102P)^2^+1.50P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 16555 _refine_ls_number_parameters 993 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1304 _refine_ls_R_factor_gt 0.0707 _refine_ls_wR_factor_ref 0.2118 _refine_ls_wR_factor_gt 0.1790 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.580 _refine_diff_density_min -0.333 _refine_diff_density_rms 0.071 _vrn_publ_code_void_volume 226.0 _vrn_publ_code_frame_time_sec 10.0 _vrn_publ_code_meas_time_hour 8.1 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT 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 _atom_site_calc_flag _atom_site_refinement_flags Sc1 Sc Uani 0.01048(3) 0.57553(3) 0.26153(3) 1.000 0.0364(2) . . F11 F Uani -0.05631(11) 0.51342(9) 0.19168(10) 1.000 0.0473(8) . . F12 F Uani -0.05230(10) 0.63555(9) 0.18658(10) 1.000 0.0467(7) . . C11 C Uani 0.00063(19) 0.60026(18) 0.37867(18) 1.000 0.0443(12) . . C12 C Uani -0.01769(18) 0.53706(18) 0.37185(18) 1.000 0.0420(12) . . C13 C Uani -0.07965(19) 0.53427(18) 0.33483(18) 1.000 0.0446(14) . . C14 C Uani -0.09913(18) 0.59563(19) 0.31793(19) 1.000 0.0456(12) . . C15 C Uani -0.0490(2) 0.63708(18) 0.3440(2) 1.000 0.0509(14) . . C16 C Uani 0.0561(2) 0.6259(2) 0.4245(2) 1.000 0.0630(17) . . C17 C Uani 0.0161(2) 0.4818(2) 0.4062(2) 1.000 0.0553(14) . . C18 C Uani -0.1199(2) 0.4749(2) 0.3193(2) 1.000 0.0597(17) . . C19 C Uani -0.1665(2) 0.6140(2) 0.2851(2) 1.000 0.0653(18) . . C110 C Uani -0.0510(3) 0.70698(19) 0.3377(3) 1.000 0.0742(19) . . C111 C Uani 0.13385(18) 0.54643(17) 0.27357(19) 1.000 0.0421(11) . . C112 C Uani 0.10662(19) 0.51506(17) 0.2182(2) 1.000 0.0453(14) . . C113 C Uani 0.08874(19) 0.5608(2) 0.1692(2) 1.000 0.0523(14) . . C114 C Uani 0.10500(19) 0.62007(18) 0.1973(2) 1.000 0.0486(14) . . C115 C Uani 0.13222(19) 0.61092(18) 0.2609(2) 1.000 0.0483(14) . . C116 C Uani 0.1695(2) 0.5147(2) 0.3306(2) 1.000 0.0580(16) . . C117 C Uani 0.1018(2) 0.4447(2) 0.2091(3) 1.000 0.0723(19) . . C118 C Uani 0.0676(2) 0.5481(3) 0.1008(2) 1.000 0.080(2) . . C119 C Uani 0.0984(2) 0.6829(2) 0.1647(3) 1.000 0.0749(19) . . C120 C Uani 0.1660(2) 0.6617(2) 0.3016(3) 1.000 0.0713(19) . . C121 C Uani -0.09476(19) 0.54173(17) 0.14210(18) 1.000 0.0403(12) . . C122 C Uani -0.13147(19) 0.50655(19) 0.0978(2) 1.000 0.0480(14) . . C123 C Uani -0.1663(2) 0.5390(2) 0.0487(2) 1.000 0.0614(18) . . C124 C Uani -0.1640(2) 0.6040(3) 0.0465(2) 1.000 0.0634(19) . . C125 C Uani -0.12741(19) 0.6384(2) 0.0924(2) 1.000 0.0517(16) . . C126 C Uani -0.09285(18) 0.60522(18) 0.13938(18) 1.000 0.0417(12) . . H16 H Uiso 0.03804 0.62758 0.46931 1.000 0.0947 . . H16' H Uiso 0.06914 0.66806 0.41045 1.000 0.0947 . . H16" H Uiso 0.09691 0.59867 0.42346 1.000 0.0947 . . H17 H Uiso 0.06143 0.49428 0.42371 1.000 0.0831 . . H17' H Uiso 0.02204 0.44752 0.37484 1.000 0.0831 . . H17" H Uiso -0.01353 0.46780 0.44223 1.000 0.0831 . . H18 H Uiso -0.15939 0.47139 0.34914 1.000 0.0895 . . H18' H Uiso -0.08952 0.43862 0.32490 1.000 0.0895 . . H18" H Uiso -0.13690 0.47655 0.27394 1.000 0.0895 . . H19 H Uiso -0.17981 0.58191 0.25312 1.000 0.0977 . . H19' H Uiso -0.16059 0.65409 0.26260 1.000 0.0977 . . H19" H Uiso -0.20280 0.61792 0.31821 1.000 0.0977 . . H110 H Uiso -0.06357 0.71837 0.29264 1.000 0.1108 . . H110' H Uiso -0.00528 0.72421 0.34854 1.000 0.1108 . . H110" H Uiso -0.08554 0.72395 0.36794 1.000 0.1108 . . H116 H Uiso 0.21806 0.50676 0.31963 1.000 0.0876 . . H116' H Uiso 0.14621 0.47505 0.33997 1.000 0.0876 . . H116" H Uiso 0.16729 0.54180 0.36930 1.000 0.0876 . . H117 H Uiso 0.14688 0.42840 0.19546 1.000 0.1080 . . H117' H Uiso 0.06686 0.43518 0.17541 1.000 0.1080 . . H117" H Uiso 0.08837 0.42519 0.25062 1.000 0.1080 . . H118 H Uiso 0.04150 0.58382 0.08352 1.000 0.1200 . . H118' H Uiso 0.03842 0.51064 0.09935 1.000 0.1200 . . H118" H Uiso 0.10899 0.54135 0.07401 1.000 0.1200 . . H119 H Uiso 0.08335 0.71393 0.19695 1.000 0.1122 . . H119' H Uiso 0.06407 0.68040 0.12909 1.000 0.1122 . . H119" H Uiso 0.14334 0.69528 0.14678 1.000 0.1122 . . H120 H Uiso 0.13294 0.69586 0.30816 1.000 0.1070 . . H120' H Uiso 0.20690 0.67756 0.27870 1.000 0.1070 . . H120" H Uiso 0.18005 0.64459 0.34422 1.000 0.1070 . . H122 H Uiso -0.13302 0.46227 0.10048 1.000 0.0575 . . H123 H Uiso -0.19180 0.51667 0.01630 1.000 0.0737 . . H124 H Uiso -0.18836 0.62528 0.01249 1.000 0.0763 . . H125 H Uiso -0.12637 0.68278 0.09129 1.000 0.0619 . . Sc2 Sc Uani 0.46528(3) 0.01783(3) 0.24240(3) 1.000 0.0308(2) . . F21 F Uani 0.53150(10) -0.06557(8) 0.20253(10) 1.000 0.0402(7) . . F22 F Uani 0.40721(9) -0.03835(8) 0.15973(9) 1.000 0.0374(6) . . C21 C Uani 0.4775(2) 0.13231(17) 0.2324(2) 1.000 0.0473(14) . . C22 C Uani 0.5455(2) 0.10776(17) 0.24183(19) 1.000 0.0447(12) . . C23 C Uani 0.56080(18) 0.07102(15) 0.1863(2) 1.000 0.0410(13) . . C24 C Uani 0.5027(2) 0.07225(16) 0.14402(18) 1.000 0.0424(11) . . C25 C Uani 0.45110(19) 0.10914(17) 0.1735(2) 1.000 0.0444(14) . . C26 C Uani 0.4465(3) 0.1859(2) 0.2723(3) 1.000 0.083(2) . . C27 C Uani 0.5964(3) 0.1273(2) 0.2943(2) 1.000 0.0761(19) . . C28 C Uani 0.6307(2) 0.0423(2) 0.1729(3) 1.000 0.0719(19) . . C29 C Uani 0.5004(3) 0.0456(2) 0.07562(19) 1.000 0.0683(18) . . C210 C Uani 0.3812(2) 0.1233(3) 0.1433(3) 1.000 0.085(2) . . C211 C Uani 0.44783(19) 0.02396(18) 0.36074(17) 1.000 0.0414(11) . . C212 C Uani 0.47050(17) -0.03731(17) 0.34655(16) 1.000 0.0369(11) . . C213 C Uani 0.41738(18) -0.06711(17) 0.30835(17) 1.000 0.0387(12) . . C214 C Uani 0.36352(18) -0.02308(18) 0.29949(17) 1.000 0.0410(13) . . C215 C Uani 0.38172(19) 0.03312(19) 0.33077(18) 1.000 0.0450(14) . . C216 C Uani 0.4843(2) 0.0670(2) 0.40875(19) 1.000 0.0540(16) . . C217 C Uani 0.53668(19) -0.06705(18) 0.36885(19) 1.000 0.0461(12) . . C218 C Uani 0.4163(2) -0.13453(18) 0.28827(19) 1.000 0.0487(12) . . C219 C Uani 0.29487(19) -0.0355(2) 0.2648(2) 1.000 0.0580(16) . . C220 C Uani 0.3324(2) 0.0872(2) 0.3402(2) 1.000 0.0676(17) . . C221 C Uani 0.50442(18) -0.10341(15) 0.15347(17) 1.000 0.0348(11) . . C222 C Uani 0.5419(2) -0.15291(16) 0.12912(19) 1.000 0.0440(12) . . C223 C Uani 0.5086(2) -0.18833(17) 0.0814(2) 1.000 0.0493(16) . . C224 C Uani 0.4422(2) -0.17601(17) 0.06033(19) 1.000 0.0486(14) . . C225 C Uani 0.4058(2) -0.12534(16) 0.08556(17) 1.000 0.0406(12) . . C226 C Uani 0.43928(18) -0.08991(15) 0.13189(17) 1.000 0.0344(11) . . H26 H Uiso 0.39633 0.18763 0.26474 1.000 0.1241 . . H26' H Uiso 0.46757 0.22547 0.25871 1.000 0.1241 . . H26" H Uiso 0.45585 0.17895 0.31906 1.000 0.1241 . . H27 H Uiso 0.61967 0.09027 0.31210 1.000 0.1141 . . H27' H Uiso 0.57164 0.14887 0.32948 1.000 0.1141 . . H27" H Uiso 0.63090 0.15554 0.27538 1.000 0.1141 . . H28 H Uiso 0.62576 0.00981 0.13937 1.000 0.1082 . . H28' H Uiso 0.64919 0.02381 0.21336 1.000 0.1082 . . H28" H Uiso 0.66250 0.07469 0.15734 1.000 0.1082 . . H29 H Uiso 0.51679 0.07702 0.04441 1.000 0.1026 . . H29' H Uiso 0.45272 0.03371 0.06449 1.000 0.1026 . . H29" H Uiso 0.53037 0.00863 0.07350 1.000 0.1026 . . H210 H Uiso 0.35046 0.14037 0.17694 1.000 0.1280 . . H210' H Uiso 0.36109 0.08480 0.12547 1.000 0.1280 . . H210" H Uiso 0.38670 0.15391 0.10802 1.000 0.1280 . . H216 H Uiso 0.53455 0.06269 0.40388 1.000 0.0812 . . H216' H Uiso 0.47117 0.05574 0.45358 1.000 0.0812 . . H216" H Uiso 0.47065 0.11026 0.39989 1.000 0.0812 . . H217 H Uiso 0.57443 -0.03652 0.36634 1.000 0.0689 . . H217' H Uiso 0.54718 -0.10281 0.34059 1.000 0.0689 . . H217" H Uiso 0.53182 -0.08134 0.41425 1.000 0.0689 . . H218 H Uiso 0.39426 -0.15944 0.32262 1.000 0.0730 . . H218' H Uiso 0.46396 -0.14918 0.28188 1.000 0.0730 . . H218" H Uiso 0.39013 -0.13902 0.24720 1.000 0.0730 . . H219 H Uiso 0.25795 -0.03898 0.29742 1.000 0.0873 . . H219' H Uiso 0.29799 -0.07449 0.23993 1.000 0.0873 . . H219" H Uiso 0.28441 -0.00089 0.23487 1.000 0.0873 . . H220 H Uiso 0.31153 0.09855 0.29788 1.000 0.1017 . . H220' H Uiso 0.35788 0.12308 0.35797 1.000 0.1017 . . H220" H Uiso 0.29587 0.07502 0.37078 1.000 0.1017 . . H222 H Uiso 0.58754 -0.16219 0.14400 1.000 0.0526 . . H223 H Uiso 0.53273 -0.22252 0.06254 1.000 0.0591 . . H224 H Uiso 0.42095 -0.20220 0.02838 1.000 0.0586 . . H225 H Uiso 0.36006 -0.11579 0.07132 1.000 0.0486 . . C31 C Uani 0.72061(16) 0.39389(15) -0.02084(17) 1.000 0.0311(11) . . C32 C Uani 0.68419(17) 0.44050(15) 0.01271(17) 1.000 0.0346(11) . . C33 C Uani 0.67534(18) 0.50068(16) -0.01290(19) 1.000 0.0414(14) . . C34 C Uani 0.70406(18) 0.51628(17) -0.07261(19) 1.000 0.0424(14) . . C35 C Uani 0.74063(18) 0.47243(17) -0.10649(19) 1.000 0.0430(12) . . C36 C Uani 0.74860(17) 0.41209(16) -0.08058(17) 1.000 0.0372(11) . . C37 C Uani 0.75100(17) 0.27067(15) -0.04387(16) 1.000 0.0320(11) . . C38 C Uani 0.71545(18) 0.26767(16) -0.10380(17) 1.000 0.0382(11) . . C39 C Uani 0.72700(19) 0.22151(18) -0.15010(18) 1.000 0.0436(12) . . C310 C Uani 0.7748(2) 0.17513(17) -0.1369(2) 1.000 0.0449(12) . . C311 C Uani 0.8102(2) 0.17558(17) -0.0786(2) 1.000 0.0463(14) . . C312 C Uani 0.79824(18) 0.22202(15) -0.03327(18) 1.000 0.0381(11) . . C313 C Uani 0.79709(18) 0.33205(15) 0.06434(17) 1.000 0.0350(11) . . C314 C Uani 0.86533(18) 0.33805(17) 0.04220(18) 1.000 0.0420(12) . . C315 C Uani 0.9222(2) 0.34573(19) 0.0837(2) 1.000 0.0534(16) . . C316 C Uani 0.9125(2) 0.34772(18) 0.1509(2) 1.000 0.0521(16) . . C317 C Uani 0.8462(2) 0.34347(18) 0.1744(2) 1.000 0.0527(14) . . C318 C Uani 0.7898(2) 0.33605(16) 0.13232(18) 1.000 0.0423(12) . . C319 C Uani 0.66084(18) 0.29729(14) 0.04581(16) 1.000 0.0342(11) . . C320 C Uani 0.6635(2) 0.24602(16) 0.08861(18) 1.000 0.0473(12) . . C321 C Uani 0.6028(3) 0.21938(18) 0.1136(2) 1.000 0.0582(18) . . C322 C Uani 0.5387(2) 0.24250(19) 0.0970(2) 1.000 0.0602(17) . . C323 C Uani 0.5345(2) 0.29199(17) 0.0546(2) 1.000 0.0486(14) . . C324 C Uani 0.59447(18) 0.31854(16) 0.02934(18) 1.000 0.0393(11) . . B3 B Uani 0.7326(2) 0.32423(17) 0.01172(19) 1.000 0.0316(12) . . H32 H Uiso 0.66486 0.43094 0.05424 1.000 0.0416 . . H33 H Uiso 0.64953 0.53086 0.01082 1.000 0.0501 . . H34 H Uiso 0.69838 0.55718 -0.08992 1.000 0.0509 . . H35 H Uiso 0.76064 0.48272 -0.14753 1.000 0.0520 . . H36 H Uiso 0.77430 0.38230 -0.10494 1.000 0.0445 . . H38 H Uiso 0.68173 0.29881 -0.11322 1.000 0.0460 . . H39 H Uiso 0.70228 0.22179 -0.19055 1.000 0.0523 . . H310 H Uiso 0.78300 0.14307 -0.16807 1.000 0.0538 . . H311 H Uiso 0.84319 0.14376 -0.06933 1.000 0.0557 . . H312 H Uiso 0.82321 0.22096 0.00703 1.000 0.0458 . . H314 H Uiso 0.87320 0.33682 -0.00372 1.000 0.0505 . . H315 H Uiso 0.96750 0.34959 0.06603 1.000 0.0641 . . H316 H Uiso 0.95084 0.35194 0.18003 1.000 0.0626 . . H317 H Uiso 0.83870 0.34564 0.22037 1.000 0.0634 . . H318 H Uiso 0.74464 0.33362 0.15045 1.000 0.0503 . . H320 H Uiso 0.70720 0.22904 0.10084 1.000 0.0567 . . H321 H Uiso 0.60603 0.18475 0.14263 1.000 0.0696 . . H322 H Uiso 0.49785 0.22445 0.11457 1.000 0.0724 . . H323 H Uiso 0.49045 0.30826 0.04240 1.000 0.0583 . . H324 H Uiso 0.59012 0.35254 -0.00035 1.000 0.0470 . . C41 C Uani 0.23258(18) 0.39991(16) 0.46146(18) 1.000 0.0400(12) . . C42 C Uani 0.1765(2) 0.43317(17) 0.48623(19) 1.000 0.0460(12) . . C43 C Uani 0.1832(2) 0.4913(2) 0.5155(2) 1.000 0.0547(16) . . C44 C Uani 0.2482(2) 0.51915(19) 0.5211(2) 1.000 0.0537(14) . . C45 C Uani 0.3056(2) 0.48694(18) 0.4989(2) 1.000 0.0503(14) . . C46 C Uani 0.2975(2) 0.42846(17) 0.47083(19) 1.000 0.0470(14) . . C47 C Uani 0.2523(2) 0.33391(17) 0.3501(2) 1.000 0.0493(14) . . C48 C Uani 0.2823(2) 0.38496(18) 0.3197(2) 1.000 0.0500(14) . . C49 C Uani 0.3010(3) 0.3870(2) 0.2544(2) 1.000 0.0756(19) . . C410 C Uani 0.2906(5) 0.3363(3) 0.2159(3) 1.000 0.156(4) . . C411 C Uani 0.2628(5) 0.2824(3) 0.2427(3) 1.000 0.169(5) . . C412 C Uani 0.2433(4) 0.2821(3) 0.3081(3) 1.000 0.104(3) . . C413 C Uani 0.2711(2) 0.28094(18) 0.4675(2) 1.000 0.0533(16) . . C414 C Uani 0.3079(2) 0.2321(2) 0.4437(3) 1.000 0.0703(19) . . C415 C Uani 0.3420(3) 0.1888(2) 0.4836(4) 1.000 0.084(2) . . C416 C Uani 0.3416(3) 0.1928(3) 0.5465(4) 1.000 0.093(3) . . C417 C Uani 0.3053(7) 0.2415(3) 0.5753(4) 1.000 0.227(7) . . C418 C Uani 0.2733(5) 0.2856(3) 0.5340(3) 1.000 0.150(4) . . C419 C Uani 0.1430(2) 0.31076(19) 0.4252(3) 1.000 0.072(2) . . C420 C Uani 0.1131(3) 0.2824(3) 0.4808(3) 1.000 0.119(3) . . C421 C Uani 0.0400(5) 0.2685(4) 0.4802(6) 1.000 0.211(6) . . C422 C Uani -0.0001(4) 0.2862(7) 0.4197(10) 1.000 0.269(11) . . C423 C Uani 0.0308(4) 0.3092(4) 0.3705(8) 1.000 0.213(7) . . C424 C Uani 0.1004(3) 0.3225(2) 0.3720(4) 1.000 0.109(3) . . B4 B Uani 0.2253(2) 0.33161(19) 0.4256(2) 1.000 0.0427(14) . . H42 H Uiso 0.13159 0.41518 0.48292 1.000 0.0552 . . H43 H Uiso 0.14340 0.51214 0.53167 1.000 0.0659 . . H44 H Uiso 0.25297 0.55953 0.53997 1.000 0.0646 . . H45 H Uiso 0.35048 0.50491 0.50280 1.000 0.0603 . . H46 H Uiso 0.33777 0.40657 0.45727 1.000 0.0564 . . H48 H Uiso 0.29068 0.42113 0.34559 1.000 0.0601 . . H49 H Uiso 0.32100 0.42382 0.23668 1.000 0.0906 . . H410 H Uiso 0.30243 0.33757 0.17079 1.000 0.1866 . . H411 H Uiso 0.25703 0.24602 0.21652 1.000 0.2026 . . H412 H Uiso 0.22298 0.24528 0.32539 1.000 0.1240 . . H414 H Uiso 0.31054 0.22703 0.39751 1.000 0.0841 . . H415 H Uiso 0.36632 0.15525 0.46367 1.000 0.1009 . . H416 H Uiso 0.36569 0.16315 0.57280 1.000 0.1120 . . H417 H Uiso 0.30225 0.24488 0.62160 1.000 0.2748 . . H418 H Uiso 0.25178 0.32074 0.55377 1.000 0.1797 . . H420 H Uiso 0.14083 0.27263 0.51814 1.000 0.1422 . . H421 H Uiso 0.01822 0.24904 0.51642 1.000 0.2528 . . H422 H Uiso -0.04889 0.28018 0.41815 1.000 0.3229 . . H423 H Uiso 0.00504 0.31746 0.33158 1.000 0.2563 . . H424 H Uiso 0.12042 0.34096 0.33424 1.000 0.1304 . . 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 Sc1 0.0282(4) 0.0350(4) 0.0461(4) 0.0026(3) 0.0018(3) 0.0008(3) F11 0.0576(14) 0.0350(12) 0.0493(13) 0.0066(10) -0.0090(11) -0.0038(10) F12 0.0460(12) 0.0336(11) 0.0604(14) 0.0074(10) -0.0050(11) -0.0025(9) C11 0.034(2) 0.049(2) 0.050(2) -0.0106(19) 0.0067(18) -0.0006(17) C12 0.034(2) 0.048(2) 0.044(2) -0.0020(18) 0.0070(17) 0.0024(17) C13 0.034(2) 0.055(3) 0.045(2) -0.0016(19) 0.0044(18) -0.0025(18) C14 0.028(2) 0.054(2) 0.055(2) 0.000(2) 0.0048(18) 0.0043(17) C15 0.041(2) 0.044(2) 0.068(3) -0.009(2) 0.012(2) 0.0074(19) C16 0.050(3) 0.069(3) 0.070(3) -0.025(2) 0.000(2) -0.005(2) C17 0.050(2) 0.067(3) 0.049(2) 0.007(2) 0.002(2) 0.006(2) C18 0.051(3) 0.068(3) 0.060(3) 0.007(2) 0.003(2) -0.023(2) C19 0.032(2) 0.090(4) 0.074(3) 0.003(3) 0.003(2) 0.010(2) C110 0.071(3) 0.046(3) 0.106(4) -0.009(3) 0.020(3) 0.012(2) C111 0.0294(19) 0.042(2) 0.055(2) 0.0036(19) 0.0047(18) 0.0009(16) C112 0.033(2) 0.041(2) 0.062(3) 0.000(2) 0.0088(18) 0.0073(17) C113 0.035(2) 0.075(3) 0.047(2) -0.004(2) 0.0072(18) 0.004(2) C114 0.035(2) 0.047(2) 0.064(3) 0.014(2) 0.015(2) 0.0081(18) C115 0.032(2) 0.044(2) 0.069(3) 0.003(2) 0.008(2) -0.0014(17) C116 0.030(2) 0.065(3) 0.079(3) 0.012(2) 0.000(2) 0.009(2) C117 0.054(3) 0.053(3) 0.110(4) -0.015(3) 0.011(3) 0.008(2) C118 0.048(3) 0.136(5) 0.056(3) -0.003(3) 0.009(2) 0.012(3) C119 0.059(3) 0.057(3) 0.109(4) 0.036(3) 0.029(3) 0.013(2) C120 0.053(3) 0.058(3) 0.103(4) -0.011(3) 0.016(3) -0.017(2) C121 0.038(2) 0.041(2) 0.042(2) 0.0070(18) -0.0025(17) -0.0003(17) C122 0.034(2) 0.052(2) 0.058(3) -0.002(2) 0.0015(19) -0.0052(18) C123 0.040(2) 0.085(4) 0.059(3) -0.004(3) -0.009(2) -0.002(2) C124 0.046(3) 0.085(4) 0.059(3) 0.014(3) -0.015(2) 0.012(2) C125 0.038(2) 0.053(3) 0.064(3) 0.015(2) 0.002(2) 0.0076(19) C126 0.031(2) 0.047(2) 0.047(2) 0.0066(19) -0.0002(17) -0.0016(17) Sc2 0.0275(3) 0.0301(4) 0.0349(4) -0.0018(3) -0.0006(3) -0.0003(3) F21 0.0369(11) 0.0307(11) 0.0531(13) -0.0047(9) -0.0026(10) 0.0004(9) F22 0.0366(11) 0.0307(10) 0.0450(11) -0.0057(9) -0.0006(9) 0.0013(8) C21 0.054(2) 0.031(2) 0.057(3) -0.0034(18) 0.011(2) 0.0052(18) C22 0.049(2) 0.037(2) 0.048(2) 0.0033(18) -0.0109(19) -0.0191(18) C23 0.0299(19) 0.0271(19) 0.066(3) 0.0100(18) 0.0095(19) 0.0005(15) C24 0.056(2) 0.0283(19) 0.043(2) 0.0018(16) 0.0067(19) -0.0094(17) C25 0.036(2) 0.038(2) 0.059(3) 0.0076(19) -0.0089(19) -0.0021(17) C26 0.111(4) 0.042(3) 0.096(4) -0.014(2) 0.034(3) 0.012(3) C27 0.066(3) 0.087(4) 0.075(3) 0.005(3) -0.021(3) -0.036(3) C28 0.048(3) 0.045(3) 0.123(4) 0.023(3) 0.030(3) 0.006(2) C29 0.108(4) 0.057(3) 0.040(2) 0.000(2) 0.010(2) -0.033(3) C210 0.052(3) 0.096(4) 0.108(4) 0.046(3) -0.016(3) 0.001(3) C211 0.037(2) 0.054(2) 0.0333(19) -0.0016(17) 0.0013(16) -0.0042(18) C212 0.0309(19) 0.047(2) 0.0327(19) 0.0066(16) -0.0041(15) -0.0075(16) C213 0.036(2) 0.043(2) 0.037(2) 0.0058(16) 0.0004(16) -0.0104(17) C214 0.0289(19) 0.060(3) 0.0341(19) 0.0082(18) -0.0016(15) -0.0030(18) C215 0.033(2) 0.063(3) 0.039(2) 0.0010(19) 0.0057(17) 0.0059(18) C216 0.056(3) 0.065(3) 0.041(2) -0.014(2) 0.002(2) -0.004(2) C217 0.039(2) 0.050(2) 0.049(2) 0.0118(19) -0.0105(18) -0.0036(18) C218 0.051(2) 0.050(2) 0.045(2) 0.0111(19) -0.0023(19) -0.0157(19) C219 0.032(2) 0.087(3) 0.055(3) 0.012(2) -0.0030(19) -0.010(2) C220 0.052(3) 0.081(3) 0.070(3) -0.003(2) 0.016(2) 0.021(2) C221 0.034(2) 0.0265(18) 0.044(2) -0.0010(16) 0.0043(16) -0.0086(15) C222 0.042(2) 0.028(2) 0.062(2) 0.0002(18) 0.0103(19) 0.0000(16) C223 0.054(3) 0.035(2) 0.059(3) -0.0055(19) 0.015(2) -0.0020(19) C224 0.060(3) 0.035(2) 0.051(2) -0.0124(18) 0.011(2) -0.0096(19) C225 0.043(2) 0.036(2) 0.043(2) 0.0021(17) 0.0046(17) -0.0056(17) C226 0.040(2) 0.0224(17) 0.041(2) -0.0008(15) 0.0092(17) -0.0037(15) C31 0.0222(17) 0.0280(18) 0.043(2) 0.0050(15) -0.0032(15) -0.0031(13) C32 0.0297(18) 0.0290(19) 0.045(2) 0.0030(16) -0.0030(16) -0.0041(14) C33 0.031(2) 0.029(2) 0.064(3) -0.0033(18) -0.0079(18) 0.0016(15) C34 0.031(2) 0.034(2) 0.062(3) 0.0132(19) -0.0141(18) -0.0056(16) C35 0.031(2) 0.048(2) 0.050(2) 0.0160(19) -0.0038(17) -0.0045(17) C36 0.0256(18) 0.036(2) 0.050(2) 0.0053(17) 0.0033(16) -0.0006(14) C37 0.0288(18) 0.0294(18) 0.0378(19) 0.0047(15) 0.0046(15) -0.0023(14) C38 0.0326(19) 0.036(2) 0.046(2) 0.0045(17) 0.0036(17) 0.0006(15) C39 0.044(2) 0.049(2) 0.038(2) -0.0054(18) 0.0051(17) -0.0113(18) C310 0.049(2) 0.032(2) 0.054(2) -0.0080(18) 0.018(2) -0.0058(17) C311 0.049(2) 0.032(2) 0.058(3) 0.0010(19) 0.009(2) 0.0033(17) C312 0.040(2) 0.0314(19) 0.043(2) 0.0020(16) 0.0063(17) 0.0031(16) C313 0.041(2) 0.0239(18) 0.040(2) 0.0008(15) 0.0010(16) 0.0056(15) C314 0.036(2) 0.049(2) 0.041(2) -0.0072(17) -0.0020(17) 0.0023(17) C315 0.037(2) 0.059(3) 0.064(3) -0.013(2) -0.006(2) 0.0097(19) C316 0.050(3) 0.047(2) 0.059(3) -0.007(2) -0.023(2) 0.0120(19) C317 0.073(3) 0.043(2) 0.042(2) 0.0000(18) -0.005(2) 0.009(2) C318 0.048(2) 0.035(2) 0.044(2) 0.0013(17) 0.0042(19) 0.0052(17) C319 0.040(2) 0.0216(17) 0.041(2) -0.0023(15) 0.0110(16) -0.0006(14) C320 0.056(2) 0.032(2) 0.054(2) -0.0021(18) 0.018(2) 0.0007(18) C321 0.088(4) 0.026(2) 0.061(3) -0.0005(18) 0.027(2) -0.014(2) C322 0.062(3) 0.045(3) 0.074(3) -0.020(2) 0.035(2) -0.025(2) C323 0.044(2) 0.038(2) 0.064(3) -0.021(2) 0.014(2) -0.0118(17) C324 0.037(2) 0.0300(19) 0.051(2) -0.0101(16) 0.0074(17) -0.0041(15) B3 0.030(2) 0.028(2) 0.037(2) 0.0022(17) 0.0048(17) 0.0032(16) C41 0.035(2) 0.035(2) 0.050(2) 0.0033(17) -0.0002(17) 0.0061(16) C42 0.038(2) 0.042(2) 0.058(2) -0.0080(19) -0.0004(19) 0.0011(17) C43 0.046(2) 0.062(3) 0.056(3) -0.018(2) -0.005(2) 0.013(2) C44 0.048(2) 0.046(2) 0.067(3) -0.021(2) -0.004(2) 0.002(2) C45 0.039(2) 0.050(2) 0.062(3) -0.008(2) -0.0018(19) -0.0013(19) C46 0.038(2) 0.042(2) 0.061(3) -0.0078(19) 0.0002(19) 0.0087(18) C47 0.048(2) 0.036(2) 0.064(3) -0.0020(19) 0.000(2) -0.0062(18) C48 0.045(2) 0.036(2) 0.069(3) -0.0033(19) 0.003(2) -0.0079(17) C49 0.098(4) 0.059(3) 0.070(3) -0.008(2) 0.021(3) -0.036(3) C410 0.274(10) 0.109(5) 0.085(4) -0.035(4) 0.082(5) -0.113(6) C411 0.306(12) 0.096(5) 0.105(5) -0.044(4) 0.088(6) -0.106(6) C412 0.172(6) 0.061(3) 0.078(4) -0.013(3) 0.036(4) -0.055(4) C413 0.066(3) 0.036(2) 0.058(3) 0.0024(19) 0.005(2) -0.001(2) C414 0.068(3) 0.045(3) 0.098(4) 0.011(2) 0.013(3) 0.016(2) C415 0.065(3) 0.055(3) 0.132(5) 0.020(3) 0.015(4) 0.014(2) C416 0.108(5) 0.055(4) 0.117(5) 0.027(4) -0.030(4) 0.011(3) C417 0.50(2) 0.072(5) 0.109(6) 0.014(4) -0.084(9) 0.091(8) C418 0.305(11) 0.058(4) 0.086(5) 0.012(3) -0.023(6) 0.069(5) C419 0.049(3) 0.036(2) 0.131(5) -0.032(3) 0.028(3) -0.009(2) C420 0.110(5) 0.084(4) 0.163(6) -0.062(4) 0.094(5) -0.051(4) C421 0.177(9) 0.140(7) 0.318(14) -0.160(9) 0.202(10) -0.102(8) C422 0.046(5) 0.213(12) 0.55(3) -0.307(16) 0.051(9) -0.032(6) C423 0.037(4) 0.091(6) 0.51(2) -0.152(9) -0.038(7) 0.011(4) C424 0.045(3) 0.043(3) 0.238(8) -0.036(4) -0.042(4) 0.006(2) B4 0.032(2) 0.034(2) 0.062(3) 0.000(2) 0.001(2) -0.0006(18) #=============================================================================== # 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 Sc1 F11 2.330(2) . . yes Sc1 F12 2.330(2) . . yes Sc1 C11 2.455(4) . . yes Sc1 C12 2.460(4) . . yes Sc1 C13 2.464(4) . . yes Sc1 C14 2.452(4) . . yes Sc1 C15 2.430(4) . . yes Sc1 C111 2.470(4) . . yes Sc1 C112 2.432(4) . . yes Sc1 C113 2.442(4) . . yes Sc1 C114 2.446(4) . . yes Sc1 C115 2.467(4) . . yes Sc2 F22 2.3486(19) . . yes Sc2 C21 2.470(4) . . yes Sc2 C22 2.470(4) . . yes Sc2 C23 2.455(4) . . yes Sc2 C24 2.434(4) . . yes Sc2 C25 2.421(4) . . yes Sc2 C211 2.443(4) . . yes Sc2 C212 2.431(3) . . yes Sc2 C213 2.446(4) . . yes Sc2 C214 2.451(4) . . yes Sc2 C215 2.448(4) . . yes Sc2 F21 2.3437(19) . . yes F11 C121 1.389(4) . . yes F12 C126 1.396(4) . . yes F21 C221 1.387(4) . . yes F22 C226 1.388(4) . . yes C11 C15 1.424(5) . . no C11 C16 1.518(5) . . no C11 C12 1.405(5) . . no C12 C13 1.410(5) . . no C12 C17 1.519(6) . . no C13 C14 1.408(6) . . no C13 C18 1.521(6) . . no C14 C19 1.510(5) . . no C14 C15 1.413(5) . . no C15 C110 1.502(6) . . no C111 C112 1.412(5) . . no C111 C116 1.508(6) . . no C111 C115 1.405(5) . . no C112 C113 1.439(6) . . no C112 C117 1.520(6) . . no C113 C118 1.476(6) . . no C113 C114 1.426(6) . . no C114 C115 1.409(6) . . no C114 C119 1.505(6) . . no C115 C120 1.512(6) . . no C16 H16" 0.9797 . . no C16 H16' 0.9801 . . no C16 H16 0.9809 . . no C17 H17' 0.9806 . . no C17 H17" 0.9808 . . no C17 H17 0.9792 . . no C18 H18" 0.9799 . . no C18 H18' 0.9790 . . no C18 H18 0.9810 . . no C19 H19' 0.9801 . . no C19 H19 0.9801 . . no C19 H19" 0.9796 . . no C121 C126 1.361(5) . . no C121 C122 1.369(5) . . no C122 C123 1.388(6) . . no C123 C124 1.393(8) . . no C124 C125 1.381(6) . . no C125 C126 1.363(5) . . no C110 H110' 0.9796 . . no C110 H110 0.9795 . . no C110 H110" 0.9807 . . no C116 H116" 0.9806 . . no C116 H116 0.9793 . . no C116 H116' 0.9796 . . no C117 H117' 0.9804 . . no C117 H117" 0.9805 . . no C117 H117 0.9789 . . no C118 H118' 0.9799 . . no C118 H118" 0.9811 . . no C118 H118 0.9796 . . no C119 H119" 0.9795 . . no C119 H119' 0.9808 . . no C119 H119 0.9801 . . no C120 H120" 0.9796 . . no C120 H120' 0.9801 . . no C120 H120 0.9799 . . no C21 C22 1.425(5) . . no C21 C25 1.393(6) . . no C21 C26 1.530(6) . . no C122 H122 0.9498 . . no C22 C23 1.412(5) . . no C22 C27 1.506(6) . . no C23 C28 1.508(5) . . no C123 H123 0.9499 . . no C23 C24 1.409(5) . . no C24 C25 1.408(5) . . no C124 H124 0.9511 . . no C24 C29 1.507(5) . . no C125 H125 0.9504 . . no C25 C210 1.509(6) . . no C26 H26" 0.9806 . . no C26 H26 0.9794 . . no C26 H26' 0.9802 . . no C27 H27" 0.9801 . . no C27 H27 0.9793 . . no C27 H27' 0.9801 . . no C28 H28 0.9795 . . no C28 H28' 0.9800 . . no C28 H28" 0.9799 . . no C29 H29 0.9798 . . no C29 H29' 0.9793 . . no C29 H29" 0.9811 . . no C211 C212 1.413(5) . . no C211 C215 1.424(5) . . no C211 C216 1.514(5) . . no C212 C213 1.433(5) . . no C212 C217 1.494(5) . . no C213 C218 1.500(5) . . no C213 C214 1.413(5) . . no C214 C215 1.405(5) . . no C214 C219 1.520(5) . . no C215 C220 1.511(6) . . no C221 C222 1.377(5) . . no C221 C226 1.359(5) . . no C222 C223 1.388(5) . . no C223 C224 1.373(5) . . no C224 C225 1.392(5) . . no C225 C226 1.370(5) . . no C31 C32 1.401(5) . . no C31 C36 1.392(5) . . no C31 B3 1.648(5) . . yes C32 C33 1.400(5) . . no C33 C34 1.382(5) . . no C34 C35 1.365(5) . . no C35 C36 1.403(5) . . no C37 B3 1.653(5) . . yes C37 C312 1.399(5) . . no C37 C38 1.399(5) . . no C38 C39 1.386(5) . . no C39 C310 1.380(5) . . no C210 H210" 0.9794 . . no C210 H210 0.9804 . . no C210 H210' 0.9797 . . no C216 H216 0.9792 . . no C216 H216" 0.9791 . . no C216 H216' 0.9804 . . no C217 H217" 0.9802 . . no C217 H217' 0.9801 . . no C217 H217 0.9799 . . no C218 H218" 0.9796 . . no C218 H218' 0.9807 . . no C218 H218 0.9797 . . no C219 H219" 0.9799 . . no C219 H219 0.9806 . . no C219 H219' 0.9786 . . no C220 H220 0.9803 . . no C220 H220" 0.9795 . . no C220 H220' 0.9799 . . no C222 H222 0.9500 . . no C223 H223 0.9500 . . no C224 H224 0.9503 . . no C225 H225 0.9491 . . no C32 H32 0.9500 . . no C33 H33 0.9499 . . no C34 H34 0.9500 . . no C35 H35 0.9499 . . no C36 H36 0.9500 . . no C38 H38 0.9499 . . no C39 H39 0.9499 . . no C41 C46 1.405(5) . . no C41 B4 1.640(5) . . yes C41 C42 1.393(5) . . no C42 C43 1.386(6) . . no C43 C44 1.392(6) . . no C44 C45 1.383(6) . . no C45 C46 1.385(5) . . no C47 C48 1.385(5) . . no C47 B4 1.630(6) . . yes C47 C412 1.411(7) . . no C48 C49 1.383(6) . . no C49 C410 1.354(8) . . no C310 C311 1.367(6) . . no C311 C312 1.378(5) . . no C313 C314 1.400(5) . . no C313 C318 1.397(5) . . no C313 B3 1.646(5) . . yes C314 C315 1.390(5) . . no C315 C316 1.385(6) . . no C316 C317 1.372(5) . . no C317 C318 1.390(5) . . no C319 C320 1.403(5) . . no C319 B3 1.657(5) . . yes C319 C324 1.397(5) . . no C320 C321 1.401(7) . . no C321 C322 1.372(7) . . no C322 C323 1.369(6) . . no C323 C324 1.391(5) . . no C42 H42 0.9498 . . no C43 H43 0.9489 . . no C44 H44 0.9503 . . no C45 H45 0.9500 . . no C46 H46 0.9498 . . no C48 H48 0.9503 . . no C49 H49 0.9499 . . no C310 H310 0.9494 . . no C311 H311 0.9501 . . no C312 H312 0.9499 . . no C314 H314 0.9501 . . no C315 H315 0.9510 . . no C316 H316 0.9496 . . no C317 H317 0.9507 . . no C318 H318 0.9500 . . no C320 H320 0.9496 . . no C321 H321 0.9504 . . no C322 H322 0.9499 . . no C323 H323 0.9497 . . no C324 H324 0.9500 . . no C410 C411 1.386(10) . . no C411 C412 1.388(9) . . no C413 C418 1.360(7) . . no C413 C414 1.355(6) . . no C413 B4 1.636(6) . . yes C414 C415 1.395(8) . . no C415 C416 1.286(12) . . no C416 C417 1.388(11) . . no C417 C418 1.405(11) . . no C419 C420 1.413(8) . . no C419 C424 1.379(9) . . no C419 B4 1.649(5) . . yes C420 C421 1.441(11) . . no C421 C422 1.50(2) . . no C422 C423 1.27(2) . . no C423 C424 1.372(10) . . no C410 H410 0.9497 . . no C411 H411 0.9502 . . no C412 H412 0.9492 . . no C414 H414 0.9499 . . no C415 H415 0.9505 . . no C416 H416 0.9502 . . no C417 H417 0.9492 . . no C418 H418 0.9502 . . no C420 H420 0.9507 . . no C421 H421 0.9486 . . no C422 H422 0.9501 . . no C423 H423 0.9500 . . no C424 H424 0.9499 . . 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 F11 Sc1 F12 68.34(7) . . . yes F11 Sc1 C11 132.18(10) . . . yes F11 Sc1 C12 104.09(10) . . . yes F11 Sc1 C13 77.12(10) . . . yes F11 Sc1 C14 84.96(11) . . . yes F11 Sc1 C15 118.08(11) . . . yes F11 Sc1 C111 116.42(10) . . . yes F11 Sc1 C112 83.91(10) . . . yes F11 Sc1 C113 78.29(11) . . . yes F11 Sc1 C114 107.81(11) . . . yes F11 Sc1 C115 133.95(11) . . . yes F12 Sc1 C11 118.43(10) . . . yes F12 Sc1 C12 131.88(10) . . . yes F12 Sc1 C13 103.30(10) . . . yes F12 Sc1 C14 76.42(10) . . . yes F12 Sc1 C15 84.80(11) . . . yes F12 Sc1 C111 134.44(10) . . . yes F12 Sc1 C112 116.69(11) . . . yes F12 Sc1 C113 83.48(11) . . . yes F12 Sc1 C114 79.60(10) . . . yes F12 Sc1 C115 108.52(11) . . . yes C11 Sc1 C12 33.21(13) . . . yes C11 Sc1 C13 55.07(12) . . . yes C11 Sc1 C14 55.46(12) . . . yes C11 Sc1 C15 33.88(13) . . . yes C11 Sc1 C111 92.21(13) . . . yes C11 Sc1 C112 122.17(13) . . . yes C11 Sc1 C113 146.15(13) . . . yes C11 Sc1 C114 120.00(13) . . . yes C11 Sc1 C115 91.09(13) . . . yes C12 Sc1 C13 33.28(12) . . . yes C12 Sc1 C14 55.46(12) . . . yes C12 Sc1 C15 55.96(13) . . . yes C12 Sc1 C111 92.49(12) . . . yes C12 Sc1 C112 109.14(13) . . . yes C12 Sc1 C113 143.48(13) . . . yes C12 Sc1 C114 142.23(13) . . . yes C12 Sc1 C115 108.89(13) . . . yes C13 Sc1 C14 33.29(13) . . . yes C13 Sc1 C15 55.68(13) . . . yes C13 Sc1 C111 122.17(13) . . . yes C13 Sc1 C112 124.92(13) . . . yes C13 Sc1 C113 149.76(14) . . . yes C13 Sc1 C114 175.01(13) . . . yes C13 Sc1 C115 142.05(13) . . . yes C14 Sc1 C15 33.65(13) . . . yes C14 Sc1 C111 146.17(13) . . . yes C14 Sc1 C112 157.78(13) . . . yes C14 Sc1 C113 157.52(13) . . . yes C14 Sc1 C114 146.23(13) . . . yes C14 Sc1 C115 140.56(13) . . . yes C15 Sc1 C111 121.79(13) . . . yes C15 Sc1 C112 154.75(13) . . . yes C15 Sc1 C113 154.27(14) . . . yes C15 Sc1 C114 121.10(13) . . . yes C15 Sc1 C115 106.91(13) . . . yes C111 Sc1 C112 33.46(13) . . . yes C111 Sc1 C113 56.22(13) . . . yes C111 Sc1 C114 55.28(13) . . . yes C111 Sc1 C115 33.06(12) . . . yes C112 Sc1 C113 34.34(13) . . . yes C112 Sc1 C114 55.94(13) . . . yes C112 Sc1 C115 55.50(13) . . . yes C113 Sc1 C114 33.93(13) . . . yes C113 Sc1 C115 56.10(13) . . . yes C114 Sc1 C115 33.34(13) . . . yes C24 Sc2 C215 138.02(13) . . . yes C25 Sc2 C211 120.94(13) . . . yes C25 Sc2 C212 154.49(13) . . . yes C25 Sc2 C213 151.31(12) . . . yes C25 Sc2 C214 118.46(12) . . . yes C25 Sc2 C215 104.30(13) . . . yes C211 Sc2 C212 33.70(12) . . . yes C211 Sc2 C213 56.05(12) . . . yes C211 Sc2 C214 55.49(12) . . . yes C211 Sc2 C215 33.85(12) . . . yes C212 Sc2 C213 34.16(11) . . . yes C212 Sc2 C214 55.94(11) . . . yes C212 Sc2 C215 56.31(12) . . . yes F21 Sc2 F22 67.62(7) . . . yes F21 Sc2 C21 132.40(10) . . . yes F21 Sc2 C22 104.42(10) . . . yes F21 Sc2 C23 77.24(9) . . . yes F21 Sc2 C24 85.02(10) . . . yes F21 Sc2 C25 118.23(11) . . . yes F21 Sc2 C211 117.57(10) . . . yes F21 Sc2 C212 85.07(10) . . . yes F21 Sc2 C213 80.41(10) . . . yes F21 Sc2 C214 109.44(10) . . . yes F21 Sc2 C215 136.08(11) . . . yes F22 Sc2 C21 119.60(11) . . . yes F22 Sc2 C22 133.73(10) . . . yes F22 Sc2 C23 104.98(10) . . . yes F22 Sc2 C24 78.23(10) . . . yes F22 Sc2 C25 86.87(10) . . . yes F22 Sc2 C211 131.95(10) . . . yes F22 Sc2 C212 113.28(10) . . . yes F22 Sc2 C213 80.45(9) . . . yes F22 Sc2 C214 77.21(10) . . . yes F22 Sc2 C215 106.49(10) . . . yes C21 Sc2 C22 33.52(13) . . . yes C21 Sc2 C23 55.20(12) . . . yes C21 Sc2 C24 55.12(13) . . . yes C21 Sc2 C25 33.06(13) . . . yes C21 Sc2 C211 92.42(13) . . . yes C21 Sc2 C212 123.38(13) . . . yes C21 Sc2 C213 145.00(13) . . . yes C21 Sc2 C214 118.09(13) . . . yes C21 Sc2 C215 89.53(13) . . . yes C22 Sc2 C23 33.31(12) . . . yes C22 Sc2 C24 55.51(12) . . . yes C22 Sc2 C25 55.70(13) . . . yes C22 Sc2 C211 93.06(13) . . . yes C22 Sc2 C212 111.12(12) . . . yes C22 Sc2 C213 145.16(12) . . . yes C22 Sc2 C214 141.68(13) . . . yes C22 Sc2 C215 108.36(13) . . . yes C23 Sc2 C24 33.51(13) . . . yes C23 Sc2 C25 55.77(12) . . . yes C23 Sc2 C211 122.99(13) . . . yes C23 Sc2 C212 127.27(12) . . . yes C23 Sc2 C213 152.65(12) . . . yes C23 Sc2 C214 173.23(12) . . . yes C23 Sc2 C215 141.35(13) . . . yes C24 Sc2 C25 33.72(12) . . . yes C24 Sc2 C211 146.36(13) . . . yes C24 Sc2 C212 160.35(12) . . . yes C24 Sc2 C213 157.54(12) . . . yes C24 Sc2 C214 143.68(12) . . . yes C214 Sc2 C215 33.33(13) . . . yes C213 Sc2 C215 56.05(13) . . . yes C213 Sc2 C214 33.55(12) . . . yes Sc1 F11 C121 119.09(19) . . . yes Sc1 F12 C126 118.82(19) . . . yes Sc2 F21 C221 119.46(18) . . . yes Sc2 F22 C226 119.27(18) . . . yes Sc1 C11 C16 128.2(3) . . . yes C12 C11 C15 108.4(3) . . . no Sc1 C11 C15 72.1(2) . . . yes Sc1 C11 C12 73.6(2) . . . yes C15 C11 C16 125.0(3) . . . no C12 C11 C16 125.8(3) . . . no C11 C12 C17 126.7(3) . . . no C11 C12 C13 107.8(3) . . . no Sc1 C12 C11 73.2(2) . . . yes Sc1 C12 C13 73.5(2) . . . yes Sc1 C12 C17 125.8(2) . . . yes C13 C12 C17 125.0(3) . . . no C12 C13 C18 125.2(3) . . . no C14 C13 C18 126.4(3) . . . no C12 C13 C14 108.4(3) . . . no Sc1 C13 C12 73.2(2) . . . yes Sc1 C13 C14 72.9(2) . . . yes Sc1 C13 C18 122.3(3) . . . yes Sc1 C14 C15 72.4(2) . . . yes Sc1 C14 C19 125.4(3) . . . yes Sc1 C14 C13 73.8(2) . . . yes C13 C14 C15 108.2(3) . . . no C13 C14 C19 125.4(3) . . . no C15 C14 C19 126.0(4) . . . no Sc1 C15 C14 74.0(2) . . . yes Sc1 C15 C110 119.5(3) . . . yes C11 C15 C14 107.2(3) . . . no Sc1 C15 C11 74.0(2) . . . yes C11 C15 C110 127.6(4) . . . no C14 C15 C110 125.2(4) . . . no Sc1 C111 C116 128.6(3) . . . yes C115 C111 C116 126.4(3) . . . no C112 C111 C115 108.2(3) . . . no C112 C111 C116 124.6(3) . . . no Sc1 C111 C112 71.8(2) . . . yes Sc1 C111 C115 73.4(2) . . . yes C111 C112 C117 126.2(4) . . . no C113 C112 C117 125.1(4) . . . no Sc1 C112 C117 121.7(3) . . . yes Sc1 C112 C111 74.7(2) . . . yes Sc1 C112 C113 73.2(2) . . . yes C111 C112 C113 108.5(3) . . . no Sc1 C113 C112 72.5(2) . . . yes C114 C113 C118 127.0(4) . . . no C112 C113 C118 126.5(4) . . . no Sc1 C113 C114 73.2(2) . . . yes Sc1 C113 C118 125.8(3) . . . yes C112 C113 C114 106.0(3) . . . no Sc1 C114 C115 74.2(2) . . . yes Sc1 C114 C119 121.6(3) . . . yes C113 C114 C115 109.0(3) . . . no Sc1 C114 C113 72.9(2) . . . yes C113 C114 C119 126.8(4) . . . no C115 C114 C119 124.1(4) . . . no C111 C115 C120 126.6(4) . . . no Sc1 C115 C120 128.6(3) . . . yes C111 C115 C114 108.3(3) . . . no Sc1 C115 C111 73.6(2) . . . yes Sc1 C115 C114 72.5(2) . . . yes C114 C115 C120 124.2(4) . . . no C11 C16 H16 109.48 . . . no C11 C16 H16" 109.53 . . . no H16 C16 H16' 109.40 . . . no C11 C16 H16' 109.51 . . . no H16 C16 H16" 109.42 . . . no H16' C16 H16" 109.49 . . . no H17 C17 H17" 109.48 . . . no H17 C17 H17' 109.51 . . . no H17' C17 H17" 109.35 . . . no C12 C17 H17" 109.45 . . . no C12 C17 H17 109.56 . . . no C12 C17 H17' 109.48 . . . no C13 C18 H18" 109.47 . . . no C13 C18 H18' 109.52 . . . no H18 C18 H18' 109.48 . . . no C13 C18 H18 109.39 . . . no H18 C18 H18" 109.40 . . . no H18' C18 H18" 109.56 . . . no H19 C19 H19" 109.48 . . . no C14 C19 H19' 109.46 . . . no H19' C19 H19" 109.49 . . . no C14 C19 H19" 109.49 . . . no H19 C19 H19' 109.44 . . . no C14 C19 H19 109.46 . . . no C122 C121 C126 122.4(4) . . . no F11 C121 C126 116.8(3) . . . yes F11 C121 C122 120.8(3) . . . yes C121 C122 C123 116.5(4) . . . no C122 C123 C124 120.5(4) . . . no C123 C124 C125 121.8(4) . . . no C124 C125 C126 116.3(4) . . . no F12 C126 C121 116.8(3) . . . yes F12 C126 C125 120.7(3) . . . yes C121 C126 C125 122.4(4) . . . no H110" C110 H110 109.45 . . . no H110' C110 H110" 109.45 . . . no H110' C110 H110 109.54 . . . no C15 C110 H110' 109.46 . . . no C15 C110 H110" 109.41 . . . no C15 C110 H110 109.52 . . . no H116" C116 H116 109.48 . . . no C111 C116 H116 109.48 . . . no C111 C116 H116' 109.47 . . . no C111 C116 H116" 109.39 . . . no H116' C116 H116" 109.44 . . . no H116' C116 H116 109.56 . . . no C112 C117 H117' 109.43 . . . no H117" C117 H117 109.51 . . . no C112 C117 H117" 109.44 . . . no C112 C117 H117 109.52 . . . no H117' C117 H117" 109.40 . . . no H117' C117 H117 109.53 . . . no C113 C118 H118 109.52 . . . no H118' C118 H118" 109.39 . . . no C113 C118 H118" 109.45 . . . no C113 C118 H118' 109.52 . . . no H118" C118 H118 109.43 . . . no H118' C118 H118 109.52 . . . no H119' C119 H119 109.41 . . . no H119' C119 H119" 109.45 . . . no C114 C119 H119' 109.44 . . . no C114 C119 H119" 109.52 . . . no C114 C119 H119 109.49 . . . no H119" C119 H119 109.51 . . . no H120" C120 H120 109.51 . . . no C115 C120 H120" 109.49 . . . no H120' C120 H120 109.46 . . . no C115 C120 H120' 109.42 . . . no C115 C120 H120 109.45 . . . no H120' C120 H120" 109.49 . . . no Sc2 C21 C26 131.4(3) . . . yes Sc2 C21 C22 73.2(2) . . . yes Sc2 C21 C25 71.5(2) . . . yes C22 C21 C25 108.4(3) . . . no C22 C21 C26 124.6(4) . . . no C25 C21 C26 125.7(4) . . . no Sc2 C22 C21 73.3(2) . . . yes Sc2 C22 C23 72.8(2) . . . yes Sc2 C22 C27 128.2(3) . . . yes C21 C22 C23 107.1(3) . . . no C121 C122 H122 121.80 . . . no C123 C122 H122 121.70 . . . no C23 C22 C27 125.9(4) . . . no C21 C22 C27 126.0(4) . . . no C124 C123 H123 119.78 . . . no Sc2 C23 C24 72.4(2) . . . yes C22 C23 C24 108.1(3) . . . no C22 C23 C28 124.4(4) . . . no Sc2 C23 C28 124.7(3) . . . yes C122 C123 H123 119.71 . . . no Sc2 C23 C22 73.9(2) . . . yes C24 C23 C28 127.2(4) . . . no C123 C124 H124 119.09 . . . no C25 C24 C29 126.2(4) . . . no Sc2 C24 C25 72.7(2) . . . yes C125 C124 H124 119.10 . . . no Sc2 C24 C23 74.1(2) . . . yes C23 C24 C29 125.3(4) . . . no Sc2 C24 C29 125.1(3) . . . yes C23 C24 C25 108.1(3) . . . no C126 C125 H125 121.82 . . . no C124 C125 H125 121.84 . . . no Sc2 C25 C21 75.4(2) . . . yes Sc2 C25 C24 73.6(2) . . . yes Sc2 C25 C210 119.7(3) . . . yes C21 C25 C24 108.2(3) . . . no C21 C25 C210 126.9(4) . . . no C24 C25 C210 124.8(4) . . . no H26' C26 H26" 109.40 . . . no C21 C26 H26" 109.48 . . . no C21 C26 H26 109.50 . . . no C21 C26 H26' 109.45 . . . no H26 C26 H26' 109.50 . . . no H26 C26 H26" 109.49 . . . no C22 C27 H27' 109.41 . . . no C22 C27 H27 109.47 . . . no H27 C27 H27" 109.54 . . . no C22 C27 H27" 109.42 . . . no H27 C27 H27' 109.53 . . . no H27' C27 H27" 109.46 . . . no C23 C28 H28" 109.42 . . . no C23 C28 H28 109.46 . . . no C23 C28 H28' 109.42 . . . no H28 C28 H28" 109.53 . . . no H28' C28 H28" 109.48 . . . no H28 C28 H28' 109.52 . . . no H29' C29 H29" 109.44 . . . no H29 C29 H29" 109.40 . . . no C24 C29 H29 109.50 . . . no C24 C29 H29' 109.53 . . . no C24 C29 H29" 109.42 . . . no H29 C29 H29' 109.54 . . . no Sc2 C211 C216 127.2(3) . . . yes C212 C211 C215 108.5(3) . . . no C212 C211 C216 123.7(3) . . . no C215 C211 C216 127.2(3) . . . no Sc2 C211 C215 73.3(2) . . . yes Sc2 C211 C212 72.7(2) . . . yes Sc2 C212 C217 120.2(2) . . . yes Sc2 C212 C211 73.6(2) . . . yes Sc2 C212 C213 73.50(19) . . . yes C211 C212 C213 107.7(3) . . . no C211 C212 C217 126.7(3) . . . no C213 C212 C217 125.6(3) . . . no Sc2 C213 C212 72.3(2) . . . yes Sc2 C213 C214 73.4(2) . . . yes Sc2 C213 C218 124.7(2) . . . yes C212 C213 C214 107.1(3) . . . no C214 C213 C218 126.7(3) . . . no C212 C213 C218 125.8(3) . . . no Sc2 C214 C215 73.2(2) . . . yes Sc2 C214 C219 122.6(2) . . . yes Sc2 C214 C213 73.1(2) . . . yes C213 C214 C219 125.4(3) . . . no C215 C214 C219 125.1(3) . . . no C213 C214 C215 109.4(3) . . . no Sc2 C215 C211 72.9(2) . . . yes Sc2 C215 C214 73.4(2) . . . yes Sc2 C215 C220 127.9(3) . . . yes C211 C215 C214 107.3(3) . . . no C211 C215 C220 127.8(3) . . . no C214 C215 C220 123.9(3) . . . no F21 C221 C222 120.9(3) . . . yes C222 C221 C226 122.2(3) . . . no F21 C221 C226 116.9(3) . . . yes C221 C222 C223 115.6(3) . . . no C222 C223 C224 122.7(4) . . . no C223 C224 C225 120.4(4) . . . no C224 C225 C226 116.7(3) . . . no C221 C226 C225 122.4(3) . . . no F22 C226 C221 116.7(3) . . . yes F22 C226 C225 120.9(3) . . . yes C36 C31 B3 123.5(3) . . . yes C32 C31 B3 121.1(3) . . . yes C32 C31 C36 115.3(3) . . . no C31 C32 C33 122.2(3) . . . no C32 C33 C34 120.2(3) . . . no C33 C34 C35 119.4(3) . . . no C34 C35 C36 119.9(3) . . . no C31 C36 C35 123.0(3) . . . no C312 C37 B3 123.6(3) . . . yes C38 C37 C312 114.5(3) . . . no C38 C37 B3 121.7(3) . . . yes C37 C38 C39 123.2(3) . . . no C38 C39 C310 119.4(3) . . . no H210' C210 H210 109.48 . . . no H210' C210 H210" 109.55 . . . no C25 C210 H210' 109.44 . . . no C25 C210 H210" 109.46 . . . no C25 C210 H210 109.40 . . . no H210" C210 H210 109.50 . . . no H216" C216 H216 109.60 . . . no C211 C216 H216" 109.45 . . . no C211 C216 H216' 109.36 . . . no H216' C216 H216 109.49 . . . no C211 C216 H216 109.43 . . . no H216' C216 H216" 109.49 . . . no C212 C217 H217' 109.47 . . . no H217" C217 H217 109.48 . . . no C212 C217 H217 109.47 . . . no H217' C217 H217" 109.46 . . . no C212 C217 H217" 109.47 . . . no H217' C217 H217 109.48 . . . no C213 C218 H218' 109.43 . . . no C213 C218 H218" 109.50 . . . no C213 C218 H218 109.49 . . . no H218' C218 H218" 109.44 . . . no H218' C218 H218 109.43 . . . no H218" C218 H218 109.54 . . . no H219' C219 H219" 109.57 . . . no H219' C219 H219 109.53 . . . no C214 C219 H219 109.37 . . . no C214 C219 H219' 109.50 . . . no C214 C219 H219" 109.42 . . . no H219" C219 H219 109.43 . . . no H220' C220 H220 109.46 . . . no H220" C220 H220 109.50 . . . no C215 C220 H220' 109.44 . . . no C215 C220 H220" 109.47 . . . no C215 C220 H220 109.43 . . . no H220' C220 H220" 109.53 . . . no C223 C222 H222 122.21 . . . no C221 C222 H222 122.22 . . . no C222 C223 H223 118.63 . . . no C224 C223 H223 118.65 . . . no C225 C224 H224 119.78 . . . no C223 C224 H224 119.87 . . . no C226 C225 H225 121.64 . . . no C224 C225 H225 121.64 . . . no C31 C32 H32 118.89 . . . no C33 C32 H32 118.89 . . . no C32 C33 H33 119.91 . . . no C34 C33 H33 119.93 . . . no C33 C34 H34 120.27 . . . no C35 C34 H34 120.28 . . . no C34 C35 H35 120.08 . . . no C36 C35 H35 120.06 . . . no C31 C36 H36 118.48 . . . no C35 C36 H36 118.49 . . . no C39 C38 H38 118.40 . . . no C37 C38 H38 118.38 . . . no C38 C39 H39 120.34 . . . no C310 C39 H39 120.30 . . . no C42 C41 C46 115.0(3) . . . no C42 C41 B4 123.6(3) . . . yes C46 C41 B4 121.4(3) . . . yes C41 C42 C43 123.0(4) . . . no C42 C43 C44 120.1(4) . . . no C43 C44 C45 118.8(4) . . . no C44 C45 C46 119.8(4) . . . no C41 C46 C45 123.2(3) . . . no C48 C47 B4 125.7(3) . . . yes C412 C47 B4 120.7(4) . . . yes C48 C47 C412 113.5(4) . . . no C47 C48 C49 124.7(4) . . . no C48 C49 C410 119.7(5) . . . no C39 C310 C311 119.6(4) . . . no C310 C311 C312 120.2(3) . . . no C37 C312 C311 123.0(3) . . . no C318 C313 B3 124.9(3) . . . yes C314 C313 B3 120.5(3) . . . yes C314 C313 C318 114.6(3) . . . no C313 C314 C315 123.6(3) . . . no C314 C315 C316 119.6(4) . . . no C315 C316 C317 118.4(4) . . . no C316 C317 C318 121.3(4) . . . no C313 C318 C317 122.4(4) . . . no C324 C319 B3 123.5(3) . . . yes C320 C319 B3 120.4(3) . . . yes C320 C319 C324 115.7(3) . . . no C319 C320 C321 121.2(4) . . . no C320 C321 C322 121.1(4) . . . no C321 C322 C323 119.0(4) . . . no C322 C323 C324 120.3(4) . . . no C319 C324 C323 122.7(3) . . . no C43 C42 H42 118.48 . . . no C41 C42 H42 118.50 . . . no C42 C43 H43 119.91 . . . no C44 C43 H43 120.02 . . . no C45 C44 H44 120.70 . . . no C43 C44 H44 120.48 . . . no C46 C45 H45 120.04 . . . no C44 C45 H45 120.11 . . . no C45 C46 H46 118.43 . . . no C41 C46 H46 118.39 . . . no C47 C48 H48 117.65 . . . no C49 C48 H48 117.70 . . . no C48 C49 H49 120.12 . . . no C410 C49 H49 120.23 . . . no C311 C310 H310 120.19 . . . no C39 C310 H310 120.23 . . . no C312 C311 H311 119.91 . . . no C310 C311 H311 119.85 . . . no C311 C312 H312 118.49 . . . no C37 C312 H312 118.49 . . . no C313 C314 H314 118.18 . . . no C315 C314 H314 118.19 . . . no C316 C315 H315 120.20 . . . no C314 C315 H315 120.17 . . . no C317 C316 H316 120.76 . . . no C315 C316 H316 120.79 . . . no C318 C317 H317 119.38 . . . no C316 C317 H317 119.33 . . . no C317 C318 H318 118.79 . . . no C313 C318 H318 118.80 . . . no C321 C320 H320 119.40 . . . no C319 C320 H320 119.43 . . . no C320 C321 H321 119.51 . . . no C322 C321 H321 119.35 . . . no C321 C322 H322 120.57 . . . no C323 C322 H322 120.48 . . . no C324 C323 H323 119.86 . . . no C322 C323 H323 119.86 . . . no C323 C324 H324 118.63 . . . no C319 C324 H324 118.64 . . . no C49 C410 C411 119.7(6) . . . no C410 C411 C412 119.4(6) . . . no C47 C412 C411 123.1(6) . . . no C414 C413 C418 113.6(5) . . . no C414 C413 B4 127.3(4) . . . yes C418 C413 B4 119.0(4) . . . yes C413 C414 C415 123.3(6) . . . no C414 C415 C416 122.1(5) . . . no C415 C416 C417 118.6(7) . . . no C416 C417 C418 118.1(7) . . . no C413 C418 C417 124.0(6) . . . no C424 C419 B4 121.5(5) . . . yes C420 C419 B4 120.7(4) . . . yes C420 C419 C424 117.7(4) . . . no C419 C420 C421 119.1(7) . . . no C420 C421 C422 117.0(9) . . . no C421 C422 C423 120.4(8) . . . no C422 C423 C424 121.8(13) . . . no C419 C424 C423 123.8(9) . . . no C49 C410 H410 120.22 . . . no C411 C410 H410 120.13 . . . no C412 C411 H411 120.30 . . . no C410 C411 H411 120.31 . . . no C47 C412 H412 118.45 . . . no C411 C412 H412 118.43 . . . no C413 C414 H414 118.36 . . . no C415 C414 H414 118.31 . . . no C416 C415 H415 118.90 . . . no C414 C415 H415 118.98 . . . no C415 C416 H416 120.82 . . . no C417 C416 H416 120.58 . . . no C418 C417 H417 121.00 . . . no C416 C417 H417 120.86 . . . no C417 C418 H418 117.96 . . . no C413 C418 H418 118.06 . . . no C419 C420 H420 120.46 . . . no C421 C420 H420 120.42 . . . no C422 C421 H421 121.52 . . . no C420 C421 H421 121.51 . . . no C421 C422 H422 119.86 . . . no C423 C422 H422 119.76 . . . no C422 C423 H423 119.12 . . . no C424 C423 H423 119.06 . . . no C423 C424 H424 118.12 . . . no C419 C424 H424 118.04 . . . no C31 B3 C319 111.6(3) . . . yes C313 B3 C319 113.1(3) . . . yes C37 B3 C313 110.7(3) . . . yes C37 B3 C319 103.3(3) . . . yes C31 B3 C313 105.9(3) . . . yes C31 B3 C37 112.4(3) . . . yes C41 B4 C413 108.3(3) . . . yes C41 B4 C419 108.8(3) . . . yes C47 B4 C419 108.5(3) . . . yes C413 B4 C419 109.8(3) . . . yes C47 B4 C413 109.8(3) . . . yes C41 B4 C47 111.6(3) . . . 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 F12 Sc1 F11 C121 2.7(2) . . . . no C11 Sc1 F11 C121 112.1(2) . . . . no C12 Sc1 F11 C121 132.6(2) . . . . no C13 Sc1 F11 C121 112.9(2) . . . . no C14 Sc1 F11 C121 80.1(2) . . . . no C15 Sc1 F11 C121 73.9(2) . . . . no C111 Sc1 F11 C121 -127.4(2) . . . . no C112 Sc1 F11 C121 -119.2(2) . . . . no C113 Sc1 F11 C121 -84.9(2) . . . . no C114 Sc1 F11 C121 -67.9(2) . . . . no C115 Sc1 F11 C121 -92.6(3) . . . . no F11 Sc1 F12 C126 -2.6(2) . . . . no C11 Sc1 F12 C126 -130.0(2) . . . . no C12 Sc1 F12 C126 -92.4(2) . . . . no C13 Sc1 F12 C126 -72.7(2) . . . . no C14 Sc1 F12 C126 -92.5(2) . . . . no C15 Sc1 F12 C126 -125.6(2) . . . . no C111 Sc1 F12 C126 103.7(2) . . . . no C112 Sc1 F12 C126 68.3(2) . . . . no C113 Sc1 F12 C126 77.3(2) . . . . no C114 Sc1 F12 C126 111.4(2) . . . . no C115 Sc1 F12 C126 128.3(2) . . . . no F11 Sc1 C11 C12 38.3(3) . . . . no F11 Sc1 C11 C15 -77.9(2) . . . . no F11 Sc1 C11 C16 161.3(3) . . . . no F12 Sc1 C11 C12 124.0(2) . . . . no F12 Sc1 C11 C15 7.8(2) . . . . no F12 Sc1 C11 C16 -113.1(3) . . . . no C12 Sc1 C11 C15 -116.2(3) . . . . no C12 Sc1 C11 C16 122.9(4) . . . . no C13 Sc1 C11 C12 37.4(2) . . . . no C13 Sc1 C11 C15 -78.8(2) . . . . no C13 Sc1 C11 C16 160.3(4) . . . . no C14 Sc1 C11 C12 78.2(2) . . . . no C14 Sc1 C11 C15 -38.0(2) . . . . no C14 Sc1 C11 C16 -158.9(4) . . . . no C15 Sc1 C11 C12 116.2(3) . . . . no C15 Sc1 C11 C16 -120.9(4) . . . . no C111 Sc1 C11 C12 -91.2(2) . . . . no C111 Sc1 C11 C15 152.6(2) . . . . no C111 Sc1 C11 C16 31.8(3) . . . . no C112 Sc1 C11 C12 -75.3(2) . . . . no C112 Sc1 C11 C15 168.5(2) . . . . no C112 Sc1 C11 C16 47.6(4) . . . . no C113 Sc1 C11 C12 -110.9(3) . . . . no C113 Sc1 C11 C15 132.9(3) . . . . no C113 Sc1 C11 C16 12.0(5) . . . . no C114 Sc1 C11 C12 -141.7(2) . . . . no C114 Sc1 C11 C15 102.1(2) . . . . no C114 Sc1 C11 C16 -18.8(4) . . . . no C115 Sc1 C11 C12 -124.2(2) . . . . no C115 Sc1 C11 C15 119.6(2) . . . . no C115 Sc1 C11 C16 -1.3(3) . . . . no F11 Sc1 C12 C11 -151.7(2) . . . . no F11 Sc1 C12 C13 -36.8(2) . . . . no F11 Sc1 C12 C17 84.8(3) . . . . no F12 Sc1 C12 C11 -78.3(2) . . . . no F12 Sc1 C12 C13 36.6(3) . . . . no F12 Sc1 C12 C17 158.2(3) . . . . no C11 Sc1 C12 C13 115.0(3) . . . . no C11 Sc1 C12 C17 -123.5(4) . . . . no C13 Sc1 C12 C11 -115.0(3) . . . . no C13 Sc1 C12 C17 121.6(4) . . . . no C14 Sc1 C12 C11 -78.1(2) . . . . no C14 Sc1 C12 C13 36.8(2) . . . . no C14 Sc1 C12 C17 158.4(4) . . . . no C15 Sc1 C12 C11 -37.1(2) . . . . no C15 Sc1 C12 C13 77.8(2) . . . . no C15 Sc1 C12 C17 -160.6(4) . . . . no C111 Sc1 C12 C11 90.2(2) . . . . no C111 Sc1 C12 C13 -154.8(2) . . . . no C111 Sc1 C12 C17 -33.2(3) . . . . no C112 Sc1 C12 C11 119.9(2) . . . . no C112 Sc1 C12 C13 -125.1(2) . . . . no C112 Sc1 C12 C17 -3.6(3) . . . . no C113 Sc1 C12 C11 119.0(3) . . . . no C113 Sc1 C12 C13 -126.0(3) . . . . no C113 Sc1 C12 C17 -4.5(4) . . . . no C114 Sc1 C12 C11 61.3(3) . . . . no C114 Sc1 C12 C13 176.2(2) . . . . no C114 Sc1 C12 C17 -62.2(4) . . . . no C115 Sc1 C12 C11 60.9(2) . . . . no C115 Sc1 C12 C13 175.9(2) . . . . no C115 Sc1 C12 C17 -62.6(3) . . . . no F11 Sc1 C13 C12 143.4(2) . . . . no F11 Sc1 C13 C14 -100.6(2) . . . . no F11 Sc1 C13 C18 22.0(3) . . . . no F12 Sc1 C13 C12 -152.9(2) . . . . no F12 Sc1 C13 C14 -36.9(2) . . . . no F12 Sc1 C13 C18 85.8(3) . . . . no C11 Sc1 C13 C12 -37.3(2) . . . . no C11 Sc1 C13 C14 78.7(2) . . . . no C11 Sc1 C13 C18 -158.7(3) . . . . no C12 Sc1 C13 C14 115.9(3) . . . . no C12 Sc1 C13 C18 -121.4(4) . . . . no C14 Sc1 C13 C12 -115.9(3) . . . . no C14 Sc1 C13 C18 122.7(4) . . . . no C15 Sc1 C13 C12 -78.8(2) . . . . no C15 Sc1 C13 C14 37.2(2) . . . . no C15 Sc1 C13 C18 159.8(3) . . . . no C111 Sc1 C13 C12 30.2(3) . . . . no C111 Sc1 C13 C14 146.1(2) . . . . no C111 Sc1 C13 C18 -91.2(3) . . . . no C112 Sc1 C13 C12 70.4(3) . . . . no C112 Sc1 C13 C14 -173.6(2) . . . . no C112 Sc1 C13 C18 -51.0(3) . . . . no C113 Sc1 C13 C12 107.1(3) . . . . no C113 Sc1 C13 C14 -136.9(3) . . . . no C113 Sc1 C13 C18 -14.3(4) . . . . no C115 Sc1 C13 C12 -6.4(3) . . . . no C115 Sc1 C13 C14 109.6(3) . . . . no C115 Sc1 C13 C18 -127.8(3) . . . . no F11 Sc1 C14 C13 74.1(2) . . . . no F11 Sc1 C14 C15 -170.1(2) . . . . no F11 Sc1 C14 C19 -48.1(3) . . . . no F12 Sc1 C14 C13 143.0(2) . . . . no F12 Sc1 C14 C15 -101.2(2) . . . . no F12 Sc1 C14 C19 20.8(3) . . . . no C11 Sc1 C14 C13 -77.4(2) . . . . no C11 Sc1 C14 C15 38.3(2) . . . . no C11 Sc1 C14 C19 160.4(4) . . . . no C12 Sc1 C14 C13 -36.8(2) . . . . no C12 Sc1 C14 C15 78.9(2) . . . . no C12 Sc1 C14 C19 -159.0(4) . . . . no C13 Sc1 C14 C15 115.7(3) . . . . no C13 Sc1 C14 C19 -122.2(4) . . . . no C15 Sc1 C14 C13 -115.7(3) . . . . no C15 Sc1 C14 C19 122.0(4) . . . . no C111 Sc1 C14 C13 -58.0(3) . . . . no C111 Sc1 C14 C15 57.7(3) . . . . no C111 Sc1 C14 C19 179.8(3) . . . . no C112 Sc1 C14 C13 14.0(5) . . . . no C112 Sc1 C14 C15 129.7(4) . . . . no C112 Sc1 C14 C19 -108.3(4) . . . . no C113 Sc1 C14 C13 115.9(4) . . . . no C113 Sc1 C14 C15 -128.4(4) . . . . no C113 Sc1 C14 C19 -6.4(6) . . . . no C114 Sc1 C14 C13 -171.0(2) . . . . no C114 Sc1 C14 C15 -55.3(3) . . . . no C114 Sc1 C14 C19 66.8(4) . . . . no C115 Sc1 C14 C13 -114.2(3) . . . . no C115 Sc1 C14 C15 1.5(3) . . . . no C115 Sc1 C14 C19 123.5(3) . . . . no F11 Sc1 C15 C11 124.8(2) . . . . no F11 Sc1 C15 C14 11.1(3) . . . . no F11 Sc1 C15 C110 -110.6(3) . . . . no F12 Sc1 C15 C11 -173.1(2) . . . . no F12 Sc1 C15 C14 73.2(2) . . . . no F12 Sc1 C15 C110 -48.5(3) . . . . no C11 Sc1 C15 C14 -113.7(3) . . . . no C11 Sc1 C15 C110 124.6(4) . . . . no C12 Sc1 C15 C11 36.4(2) . . . . no C12 Sc1 C15 C14 -77.3(2) . . . . no C12 Sc1 C15 C110 161.0(4) . . . . no C13 Sc1 C15 C11 76.9(2) . . . . no C13 Sc1 C15 C14 -36.8(2) . . . . no C13 Sc1 C15 C110 -158.5(4) . . . . no C14 Sc1 C15 C11 113.7(3) . . . . no C14 Sc1 C15 C110 -121.8(4) . . . . no C111 Sc1 C15 C11 -32.7(3) . . . . no C111 Sc1 C15 C14 -146.4(2) . . . . no C111 Sc1 C15 C110 91.9(4) . . . . no C112 Sc1 C15 C11 -23.3(4) . . . . no C112 Sc1 C15 C14 -137.0(3) . . . . no C112 Sc1 C15 C110 101.3(4) . . . . no C113 Sc1 C15 C11 -110.0(3) . . . . no C113 Sc1 C15 C14 136.4(3) . . . . no C113 Sc1 C15 C110 14.6(5) . . . . no C114 Sc1 C15 C11 -98.6(2) . . . . no C114 Sc1 C15 C14 147.7(2) . . . . no C114 Sc1 C15 C110 26.0(4) . . . . no C115 Sc1 C15 C11 -65.3(2) . . . . no C115 Sc1 C15 C14 -179.0(2) . . . . no C115 Sc1 C15 C110 59.2(4) . . . . no F11 Sc1 C111 C112 14.9(2) . . . . no F11 Sc1 C111 C115 131.1(2) . . . . no F11 Sc1 C111 C116 -105.2(3) . . . . no F12 Sc1 C111 C112 -69.9(2) . . . . no F12 Sc1 C111 C115 46.3(3) . . . . no F12 Sc1 C111 C116 169.9(3) . . . . no C11 Sc1 C111 C112 155.2(2) . . . . no C11 Sc1 C111 C115 -88.6(2) . . . . no C11 Sc1 C111 C116 35.1(3) . . . . no C12 Sc1 C111 C112 122.0(2) . . . . no C12 Sc1 C111 C115 -121.8(2) . . . . no C12 Sc1 C111 C116 1.8(3) . . . . no C13 Sc1 C111 C112 105.9(2) . . . . no C13 Sc1 C111 C115 -137.8(2) . . . . no C13 Sc1 C111 C116 -14.2(4) . . . . no C14 Sc1 C111 C112 139.3(3) . . . . no C14 Sc1 C111 C115 -104.5(3) . . . . no C14 Sc1 C111 C116 19.2(5) . . . . no C15 Sc1 C111 C112 172.8(2) . . . . no C15 Sc1 C111 C115 -71.0(3) . . . . no C15 Sc1 C111 C116 52.6(4) . . . . no C112 Sc1 C111 C115 116.2(3) . . . . no C112 Sc1 C111 C116 -120.1(4) . . . . no C113 Sc1 C111 C112 -37.9(2) . . . . no C113 Sc1 C111 C115 78.3(3) . . . . no C113 Sc1 C111 C116 -158.0(4) . . . . no C114 Sc1 C111 C112 -79.2(2) . . . . no C114 Sc1 C111 C115 37.0(2) . . . . no C114 Sc1 C111 C116 160.7(4) . . . . no C115 Sc1 C111 C112 -116.2(3) . . . . no C115 Sc1 C111 C116 123.7(4) . . . . no F11 Sc1 C112 C111 -166.6(2) . . . . no F11 Sc1 C112 C113 78.1(2) . . . . no F11 Sc1 C112 C117 -43.2(4) . . . . no F12 Sc1 C112 C111 131.4(2) . . . . no F12 Sc1 C112 C113 16.1(2) . . . . no F12 Sc1 C112 C117 -105.2(4) . . . . no C11 Sc1 C112 C111 -29.7(3) . . . . no C11 Sc1 C112 C113 -144.9(2) . . . . no C11 Sc1 C112 C117 93.8(4) . . . . no C12 Sc1 C112 C111 -63.8(2) . . . . no C12 Sc1 C112 C113 -179.0(2) . . . . no C12 Sc1 C112 C117 59.7(4) . . . . no C13 Sc1 C112 C111 -97.0(2) . . . . no C13 Sc1 C112 C113 147.8(2) . . . . no C13 Sc1 C112 C117 26.5(4) . . . . no C14 Sc1 C112 C111 -106.3(4) . . . . no C14 Sc1 C112 C113 138.5(3) . . . . no C14 Sc1 C112 C117 17.2(6) . . . . no C15 Sc1 C112 C111 -14.6(4) . . . . no C15 Sc1 C112 C113 -129.8(3) . . . . no C15 Sc1 C112 C117 108.9(4) . . . . no C111 Sc1 C112 C113 -115.3(3) . . . . no C111 Sc1 C112 C117 123.5(5) . . . . no C113 Sc1 C112 C111 115.3(3) . . . . no C113 Sc1 C112 C117 -121.3(4) . . . . no C114 Sc1 C112 C111 77.1(2) . . . . no C114 Sc1 C112 C113 -38.2(2) . . . . no C114 Sc1 C112 C117 -159.5(4) . . . . no C115 Sc1 C112 C111 36.4(2) . . . . no C115 Sc1 C112 C113 -78.8(2) . . . . no C115 Sc1 C112 C117 159.9(4) . . . . no F11 Sc1 C113 C112 -96.4(2) . . . . no F11 Sc1 C113 C114 150.2(2) . . . . no F11 Sc1 C113 C118 26.3(4) . . . . no F12 Sc1 C113 C112 -165.6(2) . . . . no F12 Sc1 C113 C114 81.1(2) . . . . no F12 Sc1 C113 C118 -42.8(4) . . . . no C11 Sc1 C113 C112 60.8(3) . . . . no C11 Sc1 C113 C114 -52.6(3) . . . . no C11 Sc1 C113 C118 -176.5(4) . . . . no C12 Sc1 C113 C112 1.5(3) . . . . no C12 Sc1 C113 C114 -111.9(3) . . . . no C12 Sc1 C113 C118 124.2(4) . . . . no C13 Sc1 C113 C112 -60.3(3) . . . . no C13 Sc1 C113 C114 -173.7(2) . . . . no C13 Sc1 C113 C118 62.5(5) . . . . no C14 Sc1 C113 C112 -139.0(3) . . . . no C14 Sc1 C113 C114 107.6(4) . . . . no C14 Sc1 C113 C118 -16.3(7) . . . . no C15 Sc1 C113 C112 131.0(3) . . . . no C15 Sc1 C113 C114 17.6(4) . . . . no C15 Sc1 C113 C118 -106.3(5) . . . . no C111 Sc1 C113 C112 36.9(2) . . . . no C111 Sc1 C113 C114 -76.5(2) . . . . no C111 Sc1 C113 C118 159.6(5) . . . . no C112 Sc1 C113 C114 -113.4(3) . . . . no C112 Sc1 C113 C118 122.7(5) . . . . no C114 Sc1 C113 C112 113.4(3) . . . . no C114 Sc1 C113 C118 -123.9(5) . . . . no C115 Sc1 C113 C112 76.9(2) . . . . no C115 Sc1 C113 C114 -36.5(2) . . . . no C115 Sc1 C113 C118 -160.3(5) . . . . no F11 Sc1 C114 C113 -30.7(2) . . . . no F11 Sc1 C114 C115 -146.9(2) . . . . no F11 Sc1 C114 C119 92.5(3) . . . . no F12 Sc1 C114 C113 -93.8(2) . . . . no F12 Sc1 C114 C115 150.0(2) . . . . no F12 Sc1 C114 C119 29.4(3) . . . . no C11 Sc1 C114 C113 149.3(2) . . . . no C11 Sc1 C114 C115 33.1(3) . . . . no C11 Sc1 C114 C119 -87.5(4) . . . . no C12 Sc1 C114 C113 115.6(3) . . . . no C12 Sc1 C114 C115 -0.6(3) . . . . no C12 Sc1 C114 C119 -121.2(4) . . . . no C14 Sc1 C114 C113 -139.0(3) . . . . no C14 Sc1 C114 C115 104.8(3) . . . . no C14 Sc1 C114 C119 -15.9(5) . . . . no C15 Sc1 C114 C113 -171.2(2) . . . . no C15 Sc1 C114 C115 72.6(3) . . . . no C15 Sc1 C114 C119 -48.0(4) . . . . no C111 Sc1 C114 C113 79.5(2) . . . . no C111 Sc1 C114 C115 -36.7(2) . . . . no C111 Sc1 C114 C119 -157.3(4) . . . . no C112 Sc1 C114 C113 38.7(2) . . . . no C112 Sc1 C114 C115 -77.5(2) . . . . no C112 Sc1 C114 C119 161.9(4) . . . . no C113 Sc1 C114 C115 -116.2(3) . . . . no C113 Sc1 C114 C119 123.2(4) . . . . no C115 Sc1 C114 C113 116.2(3) . . . . no C115 Sc1 C114 C119 -120.6(4) . . . . no F11 Sc1 C115 C111 -69.6(3) . . . . no F11 Sc1 C115 C114 46.2(3) . . . . no F11 Sc1 C115 C120 166.3(3) . . . . no F12 Sc1 C115 C111 -147.0(2) . . . . no F12 Sc1 C115 C114 -31.2(2) . . . . no F12 Sc1 C115 C120 88.9(4) . . . . no C11 Sc1 C115 C111 92.4(2) . . . . no C11 Sc1 C115 C114 -151.8(2) . . . . no C11 Sc1 C115 C120 -31.7(4) . . . . no C12 Sc1 C115 C111 63.8(2) . . . . no C12 Sc1 C115 C114 179.6(2) . . . . no C12 Sc1 C115 C120 -60.3(4) . . . . no C13 Sc1 C115 C111 67.5(3) . . . . no C13 Sc1 C115 C114 -176.7(2) . . . . no C13 Sc1 C115 C120 -56.6(5) . . . . no C14 Sc1 C115 C111 122.0(3) . . . . no C14 Sc1 C115 C114 -122.2(3) . . . . no C14 Sc1 C115 C120 -2.1(5) . . . . no C15 Sc1 C115 C111 122.8(2) . . . . no C15 Sc1 C115 C114 -121.3(2) . . . . no C15 Sc1 C115 C120 -1.2(4) . . . . no C111 Sc1 C115 C114 115.8(3) . . . . no C111 Sc1 C115 C120 -124.1(5) . . . . no C112 Sc1 C115 C111 -36.9(2) . . . . no C112 Sc1 C115 C114 78.9(2) . . . . no C112 Sc1 C115 C120 -161.0(4) . . . . no C113 Sc1 C115 C111 -78.7(2) . . . . no C113 Sc1 C115 C114 37.1(2) . . . . no C113 Sc1 C115 C120 157.2(4) . . . . no C114 Sc1 C115 C111 -115.8(3) . . . . no C114 Sc1 C115 C120 120.1(5) . . . . no C212 Sc2 C215 C214 -77.8(2) . . . . no C212 Sc2 C215 C220 161.8(4) . . . . no C213 Sc2 C215 C211 78.2(2) . . . . no C213 Sc2 C215 C214 -36.4(2) . . . . no C213 Sc2 C215 C220 -156.8(4) . . . . no C214 Sc2 C215 C211 114.6(3) . . . . no C214 Sc2 C215 C220 -120.4(4) . . . . no C24 Sc2 C22 C23 -37.2(2) . . . . no C24 Sc2 C22 C27 -159.6(4) . . . . no C25 Sc2 C22 C21 36.2(2) . . . . no C25 Sc2 C22 C23 -78.4(2) . . . . no C25 Sc2 C22 C27 159.2(4) . . . . no C211 Sc2 C22 C21 -89.8(2) . . . . no C211 Sc2 C22 C23 155.7(2) . . . . no C211 Sc2 C22 C27 33.3(4) . . . . no C212 Sc2 C22 C21 -119.0(2) . . . . no C212 Sc2 C22 C23 126.5(2) . . . . no C212 Sc2 C22 C27 4.0(4) . . . . no C213 Sc2 C22 C21 -115.3(3) . . . . no C213 Sc2 C22 C23 130.1(2) . . . . no C213 Sc2 C22 C27 7.7(5) . . . . no C214 Sc2 C22 C21 -57.7(3) . . . . no C214 Sc2 C22 C23 -172.2(2) . . . . no C214 Sc2 C22 C27 65.4(4) . . . . no C215 Sc2 C22 C21 -58.9(2) . . . . no C215 Sc2 C22 C23 -173.4(2) . . . . no C215 Sc2 C22 C27 64.1(4) . . . . no F21 Sc2 C23 C22 -144.1(2) . . . . no F21 Sc2 C23 C24 100.4(2) . . . . no F21 Sc2 C23 C28 -23.1(4) . . . . no F22 Sc2 C23 C22 153.6(2) . . . . no F22 Sc2 C23 C24 38.1(2) . . . . no F22 Sc2 C23 C28 -85.4(4) . . . . no C21 Sc2 C23 C22 37.7(2) . . . . no C21 Sc2 C23 C24 -77.8(2) . . . . no C21 Sc2 C23 C28 158.7(4) . . . . no C22 Sc2 C23 C24 -115.5(3) . . . . no C22 Sc2 C23 C28 121.0(5) . . . . no C24 Sc2 C23 C22 115.5(3) . . . . no C24 Sc2 C23 C28 -123.5(4) . . . . no C25 Sc2 C23 C22 78.1(2) . . . . no C25 Sc2 C23 C24 -37.4(2) . . . . no C25 Sc2 C23 C28 -160.9(4) . . . . no C211 Sc2 C23 C22 -29.3(3) . . . . no C211 Sc2 C23 C24 -144.8(2) . . . . no C211 Sc2 C23 C28 91.7(4) . . . . no C212 Sc2 C23 C22 -70.5(2) . . . . no C212 Sc2 C23 C24 174.0(2) . . . . no C212 Sc2 C23 C28 50.5(4) . . . . no C213 Sc2 C23 C22 -108.1(3) . . . . no C213 Sc2 C23 C24 136.4(3) . . . . no C213 Sc2 C23 C28 12.9(5) . . . . no C215 Sc2 C23 C22 10.0(3) . . . . no C215 Sc2 C23 C24 -105.5(3) . . . . no C215 Sc2 C23 C28 131.0(4) . . . . no F21 Sc2 C24 C23 -74.3(2) . . . . no F21 Sc2 C24 C25 170.4(2) . . . . no F21 Sc2 C24 C29 47.9(4) . . . . no F22 Sc2 C24 C23 -142.5(2) . . . . no F22 Sc2 C24 C25 102.2(2) . . . . no F22 Sc2 C24 C29 -20.3(3) . . . . no C21 Sc2 C24 C23 78.0(2) . . . . no C21 Sc2 C24 C25 -37.3(2) . . . . no C21 Sc2 C24 C29 -159.8(4) . . . . no C22 Sc2 C24 C23 37.0(2) . . . . no C22 Sc2 C24 C25 -78.3(2) . . . . no C22 Sc2 C24 C29 159.2(4) . . . . no C23 Sc2 C24 C25 -115.3(3) . . . . no C23 Sc2 C24 C29 122.2(4) . . . . no C25 Sc2 C24 C23 115.3(3) . . . . no C25 Sc2 C24 C29 -122.5(5) . . . . no C211 Sc2 C24 C23 60.7(3) . . . . no C211 Sc2 C24 C25 -54.6(3) . . . . no C211 Sc2 C24 C29 -177.1(3) . . . . no C213 Sc2 C24 C23 -123.9(3) . . . . no C213 Sc2 C24 C25 120.8(3) . . . . no C213 Sc2 C24 C29 -1.7(6) . . . . no C214 Sc2 C24 C23 169.2(2) . . . . no C214 Sc2 C24 C25 53.9(3) . . . . no C214 Sc2 C24 C29 -68.6(4) . . . . no C215 Sc2 C24 C23 115.9(2) . . . . no C215 Sc2 C24 C25 0.6(3) . . . . no C215 Sc2 C24 C29 -121.9(4) . . . . no F21 Sc2 C25 C21 -125.3(2) . . . . no F21 Sc2 C25 C24 -10.9(2) . . . . no F21 Sc2 C25 C210 110.2(3) . . . . no F22 Sc2 C25 C21 172.2(2) . . . . no F22 Sc2 C25 C24 -73.4(2) . . . . no F22 Sc2 C25 C210 47.7(4) . . . . no C21 Sc2 C25 C24 114.4(3) . . . . no C21 Sc2 C25 C210 -124.5(5) . . . . no C22 Sc2 C25 C21 -36.7(2) . . . . no C22 Sc2 C25 C24 77.7(2) . . . . no C22 Sc2 C25 C210 -161.2(4) . . . . no C23 Sc2 C25 C21 -77.3(2) . . . . no C23 Sc2 C25 C24 37.1(2) . . . . no C23 Sc2 C25 C210 158.2(4) . . . . no C24 Sc2 C25 C21 -114.4(3) . . . . no C24 Sc2 C25 C210 121.1(4) . . . . no C211 Sc2 C25 C21 33.8(3) . . . . no C211 Sc2 C25 C24 148.2(2) . . . . no C211 Sc2 C25 C210 -90.7(4) . . . . no C212 Sc2 C25 C21 28.7(4) . . . . no C212 Sc2 C25 C24 143.1(3) . . . . no C212 Sc2 C25 C210 -95.8(4) . . . . no C213 Sc2 C25 C21 108.7(3) . . . . no C213 Sc2 C25 C24 -136.9(3) . . . . no C213 Sc2 C25 C210 -15.8(5) . . . . no C214 Sc2 C25 C21 98.6(2) . . . . no C214 Sc2 C25 C24 -147.0(2) . . . . no C214 Sc2 C25 C210 -25.9(4) . . . . no C215 Sc2 C25 C21 66.0(2) . . . . no C215 Sc2 C25 C24 -179.6(2) . . . . no C215 Sc2 C25 C210 -58.5(4) . . . . no F21 Sc2 C211 C212 -16.7(2) . . . . no F21 Sc2 C211 C215 -132.9(2) . . . . no F21 Sc2 C211 C216 102.8(3) . . . . no F22 Sc2 C211 C212 67.1(2) . . . . no F22 Sc2 C211 C215 -49.1(3) . . . . no F22 Sc2 C211 C216 -173.4(3) . . . . no C21 Sc2 C211 C212 -158.3(2) . . . . no C21 Sc2 C211 C215 85.5(2) . . . . no C21 Sc2 C211 C216 -38.8(3) . . . . no C22 Sc2 C211 C212 -124.8(2) . . . . no C22 Sc2 C211 C215 119.1(2) . . . . no C22 Sc2 C211 C216 -5.3(3) . . . . no C23 Sc2 C211 C212 -109.1(2) . . . . no C23 Sc2 C211 C215 134.7(2) . . . . no C23 Sc2 C211 C216 10.4(4) . . . . no C24 Sc2 C211 C212 -144.2(2) . . . . no C24 Sc2 C211 C215 99.7(3) . . . . no C24 Sc2 C211 C216 -24.7(4) . . . . no C25 Sc2 C211 C212 -176.00(19) . . . . no C25 Sc2 C211 C215 67.9(3) . . . . no C25 Sc2 C211 C216 -56.5(4) . . . . no C212 Sc2 C211 C215 -116.1(3) . . . . no C212 Sc2 C211 C216 119.5(4) . . . . no C213 Sc2 C211 C212 38.0(2) . . . . no C213 Sc2 C211 C215 -78.2(2) . . . . no C213 Sc2 C211 C216 157.5(4) . . . . no C214 Sc2 C211 C212 78.8(2) . . . . no C214 Sc2 C211 C215 -37.3(2) . . . . no C214 Sc2 C211 C216 -161.7(4) . . . . no C215 Sc2 C211 C212 116.1(3) . . . . no C215 Sc2 C211 C216 -124.4(4) . . . . no F21 Sc2 C212 C211 165.2(2) . . . . no F21 Sc2 C212 C213 -80.2(2) . . . . no F21 Sc2 C212 C217 41.8(3) . . . . no F22 Sc2 C212 C211 -131.79(19) . . . . no F22 Sc2 C212 C213 -17.1(2) . . . . no F22 Sc2 C212 C217 104.9(3) . . . . no C21 Sc2 C212 C211 26.2(3) . . . . no C21 Sc2 C212 C213 140.9(2) . . . . no C21 Sc2 C212 C217 -97.1(3) . . . . no C22 Sc2 C212 C211 61.6(2) . . . . no C22 Sc2 C212 C213 176.2(2) . . . . no C22 Sc2 C212 C217 -61.8(3) . . . . no C23 Sc2 C212 C211 95.3(2) . . . . no C23 Sc2 C212 C213 -150.0(2) . . . . no C23 Sc2 C212 C217 -28.1(3) . . . . no C25 Sc2 C212 C211 8.0(4) . . . . no C25 Sc2 C212 C213 122.6(3) . . . . no C25 Sc2 C212 C217 -115.4(3) . . . . no C211 Sc2 C212 C213 114.7(3) . . . . no C211 Sc2 C212 C217 -123.3(4) . . . . no C213 Sc2 C212 C211 -114.7(3) . . . . no C213 Sc2 C212 C217 122.0(4) . . . . no C214 Sc2 C212 C211 -77.4(2) . . . . no C214 Sc2 C212 C213 37.3(2) . . . . no C214 Sc2 C212 C217 159.3(3) . . . . no C215 Sc2 C212 C211 -36.9(2) . . . . no C215 Sc2 C212 C213 77.7(2) . . . . no C215 Sc2 C212 C217 -160.3(3) . . . . no F21 Sc2 C213 C212 95.4(2) . . . . no F21 Sc2 C213 C214 -149.9(2) . . . . no F21 Sc2 C213 C218 -26.4(3) . . . . no F22 Sc2 C213 C212 164.1(2) . . . . no F22 Sc2 C213 C214 -81.2(2) . . . . no F22 Sc2 C213 C218 42.3(3) . . . . no C21 Sc2 C213 C212 -66.7(3) . . . . no C21 Sc2 C213 C214 48.0(3) . . . . no C21 Sc2 C213 C218 171.6(3) . . . . no C22 Sc2 C213 C212 -6.1(3) . . . . no C22 Sc2 C213 C214 108.6(3) . . . . no C22 Sc2 C213 C218 -127.9(3) . . . . no C23 Sc2 C213 C212 59.9(3) . . . . no C23 Sc2 C213 C214 174.6(3) . . . . no C23 Sc2 C213 C218 -61.9(4) . . . . no C24 Sc2 C213 C212 145.6(3) . . . . no C24 Sc2 C213 C214 -99.7(4) . . . . no C24 Sc2 C213 C218 23.8(5) . . . . no C25 Sc2 C213 C212 -130.9(3) . . . . no C25 Sc2 C213 C214 -16.2(4) . . . . no C25 Sc2 C213 C218 107.3(4) . . . . no C211 Sc2 C213 C212 -37.4(2) . . . . no C211 Sc2 C213 C214 77.3(2) . . . . no C211 Sc2 C213 C218 -159.2(3) . . . . no C212 Sc2 C213 C214 114.7(3) . . . . no F22 Sc2 F21 C221 -0.05(19) . . . . no C21 Sc2 F21 C221 -110.4(2) . . . . no C22 Sc2 F21 C221 -131.8(2) . . . . no C23 Sc2 F21 C221 -112.4(2) . . . . no C24 Sc2 F21 C221 -79.4(2) . . . . no C25 Sc2 F21 C221 -73.3(2) . . . . no C211 Sc2 F21 C221 126.9(2) . . . . no C212 Sc2 F21 C221 117.6(2) . . . . no C213 Sc2 F21 C221 83.5(2) . . . . no C214 Sc2 F21 C221 66.4(2) . . . . no C215 Sc2 F21 C221 90.8(2) . . . . no F21 Sc2 F22 C226 1.09(19) . . . . no C21 Sc2 F22 C226 128.3(2) . . . . no C22 Sc2 F22 C226 89.9(2) . . . . no C23 Sc2 F22 C226 70.1(2) . . . . no C24 Sc2 F22 C226 90.5(2) . . . . no C25 Sc2 F22 C226 123.4(2) . . . . no C211 Sc2 F22 C226 -106.5(2) . . . . no C212 Sc2 F22 C226 -72.7(2) . . . . no C213 Sc2 F22 C226 -82.4(2) . . . . no C214 Sc2 F22 C226 -116.5(2) . . . . no C215 Sc2 F22 C226 -132.6(2) . . . . no F21 Sc2 C21 C22 -39.9(3) . . . . no F21 Sc2 C21 C25 76.8(2) . . . . no F21 Sc2 C21 C26 -161.5(4) . . . . no F22 Sc2 C21 C22 -125.6(2) . . . . no F22 Sc2 C21 C25 -9.0(3) . . . . no F22 Sc2 C21 C26 112.8(4) . . . . no C22 Sc2 C21 C25 116.6(3) . . . . no C22 Sc2 C21 C26 -121.6(5) . . . . no C23 Sc2 C21 C22 -37.5(2) . . . . no C23 Sc2 C21 C25 79.2(2) . . . . no C23 Sc2 C21 C26 -159.1(5) . . . . no C24 Sc2 C21 C22 -78.6(2) . . . . no C24 Sc2 C21 C25 38.0(2) . . . . no C24 Sc2 C21 C26 159.8(5) . . . . no C25 Sc2 C21 C22 -116.6(3) . . . . no C25 Sc2 C21 C26 121.7(5) . . . . no C211 Sc2 C21 C22 91.9(2) . . . . no C211 Sc2 C21 C25 -151.5(2) . . . . no C211 Sc2 C21 C26 -29.7(4) . . . . no C212 Sc2 C21 C22 77.7(3) . . . . no C212 Sc2 C21 C25 -165.7(2) . . . . no C212 Sc2 C21 C26 -43.9(4) . . . . no C213 Sc2 C21 C22 115.8(3) . . . . no C213 Sc2 C21 C25 -127.6(3) . . . . no C213 Sc2 C21 C26 -5.8(5) . . . . no C214 Sc2 C21 C22 143.6(2) . . . . no C214 Sc2 C21 C25 -99.8(2) . . . . no C214 Sc2 C21 C26 22.0(4) . . . . no C215 Sc2 C21 C22 125.6(2) . . . . no C215 Sc2 C21 C25 -117.7(2) . . . . no C215 Sc2 C21 C26 4.0(4) . . . . no F21 Sc2 C22 C21 150.8(2) . . . . no F21 Sc2 C22 C23 36.2(2) . . . . no F21 Sc2 C22 C27 -86.2(4) . . . . no F22 Sc2 C22 C21 78.1(3) . . . . no F22 Sc2 C22 C23 -36.4(3) . . . . no F22 Sc2 C22 C27 -158.9(3) . . . . no C21 Sc2 C22 C23 -114.5(3) . . . . no C21 Sc2 C22 C27 123.0(5) . . . . no C23 Sc2 C22 C21 114.5(3) . . . . no C23 Sc2 C22 C27 -122.4(4) . . . . no C24 Sc2 C22 C21 77.3(2) . . . . no C213 Sc2 C214 C215 117.0(3) . . . . no C212 Sc2 C213 C218 -121.8(4) . . . . no C214 Sc2 C213 C212 -114.7(3) . . . . no C214 Sc2 C213 C218 123.5(4) . . . . no C215 Sc2 C213 C212 -78.5(2) . . . . no C215 Sc2 C213 C214 36.2(2) . . . . no C215 Sc2 C213 C218 159.7(3) . . . . no F21 Sc2 C214 C213 31.6(2) . . . . no F21 Sc2 C214 C215 148.6(2) . . . . no F21 Sc2 C214 C219 -90.1(3) . . . . no F22 Sc2 C214 C213 92.0(2) . . . . no F22 Sc2 C214 C215 -151.0(2) . . . . no F22 Sc2 C214 C219 -29.7(3) . . . . no C21 Sc2 C214 C213 -151.1(2) . . . . no C21 Sc2 C214 C215 -34.1(3) . . . . no C21 Sc2 C214 C219 87.3(3) . . . . no C22 Sc2 C214 C213 -119.2(2) . . . . no C22 Sc2 C214 C215 -2.1(3) . . . . no C22 Sc2 C214 C219 119.2(3) . . . . no C24 Sc2 C214 C213 140.5(2) . . . . no C24 Sc2 C214 C215 -102.5(3) . . . . no C24 Sc2 C214 C219 18.9(4) . . . . no C25 Sc2 C214 C213 171.2(2) . . . . no C25 Sc2 C214 C215 -71.8(2) . . . . no C25 Sc2 C214 C219 49.6(3) . . . . no C211 Sc2 C214 C213 -79.1(2) . . . . no C211 Sc2 C214 C215 37.9(2) . . . . no C211 Sc2 C214 C219 159.3(4) . . . . no C212 Sc2 C214 C213 -38.0(2) . . . . no C212 Sc2 C214 C215 79.0(2) . . . . no C212 Sc2 C214 C219 -159.7(4) . . . . no C22 Sc2 C215 C220 58.2(3) . . . . no C213 Sc2 C214 C219 -121.7(4) . . . . no C215 Sc2 C214 C213 -117.0(3) . . . . no C215 Sc2 C214 C219 121.3(4) . . . . no F21 Sc2 C215 C211 69.5(3) . . . . no F21 Sc2 C215 C214 -45.1(3) . . . . no F21 Sc2 C215 C220 -165.5(3) . . . . no F22 Sc2 C215 C211 144.1(2) . . . . no F22 Sc2 C215 C214 29.5(2) . . . . no F22 Sc2 C215 C220 -90.9(3) . . . . no C21 Sc2 C215 C211 -95.0(2) . . . . no C21 Sc2 C215 C214 150.4(2) . . . . no C21 Sc2 C215 C220 30.0(3) . . . . no C22 Sc2 C215 C211 -66.8(2) . . . . no C22 Sc2 C215 C214 178.6(2) . . . . no C25 Sc2 C215 C211 -124.9(2) . . . . no C23 Sc2 C215 C211 -72.6(3) . . . . no C23 Sc2 C215 C214 172.8(2) . . . . no C23 Sc2 C215 C220 52.4(4) . . . . no C24 Sc2 C215 C211 -125.3(2) . . . . no C24 Sc2 C215 C214 120.1(2) . . . . no C24 Sc2 C215 C220 -0.3(4) . . . . no C211 Sc2 C215 C214 -114.6(3) . . . . no C25 Sc2 C215 C214 120.5(2) . . . . no C25 Sc2 C215 C220 0.1(3) . . . . no C211 Sc2 C215 C220 125.0(4) . . . . no C212 Sc2 C215 C211 36.8(2) . . . . no Sc1 F11 C121 C126 -2.6(4) . . . . no Sc1 F11 C121 C122 176.2(3) . . . . no Sc1 F12 C126 C125 -176.4(3) . . . . no Sc1 F12 C126 C121 2.3(4) . . . . no Sc2 F21 C221 C222 -179.8(3) . . . . no Sc2 F21 C221 C226 -1.0(4) . . . . no Sc2 F22 C226 C225 177.2(2) . . . . no Sc2 F22 C226 C221 -2.0(4) . . . . no Sc1 C11 C12 C13 -65.9(3) . . . . no C16 C11 C12 C17 -3.0(6) . . . . no Sc1 C11 C15 C14 67.1(3) . . . . no Sc1 C11 C15 C110 -115.2(5) . . . . no C12 C11 C15 Sc1 -65.1(3) . . . . no C12 C11 C15 C14 2.0(4) . . . . no C12 C11 C15 C110 179.7(4) . . . . no C16 C11 C15 Sc1 124.5(4) . . . . no C16 C11 C15 C14 -168.4(4) . . . . no C16 C11 C15 C110 9.3(7) . . . . no C15 C11 C12 C13 -1.8(4) . . . . no C15 C11 C12 C17 -173.3(4) . . . . no C16 C11 C12 Sc1 -125.6(4) . . . . no C16 C11 C12 C13 168.5(4) . . . . no Sc1 C11 C12 C17 122.5(4) . . . . no C15 C11 C12 Sc1 64.1(3) . . . . no C11 C12 C13 C18 -176.3(3) . . . . no Sc1 C12 C13 C14 -64.9(3) . . . . no Sc1 C12 C13 C18 118.0(4) . . . . no C11 C12 C13 Sc1 65.7(3) . . . . no C11 C12 C13 C14 0.8(4) . . . . no C17 C12 C13 C14 172.6(3) . . . . no C17 C12 C13 C18 -4.5(6) . . . . no C17 C12 C13 Sc1 -122.6(4) . . . . no C12 C13 C14 C15 0.4(4) . . . . no C12 C13 C14 C19 -172.6(4) . . . . no Sc1 C13 C14 C15 -64.7(3) . . . . no Sc1 C13 C14 C19 122.3(4) . . . . no C12 C13 C14 Sc1 65.1(3) . . . . no C18 C13 C14 C19 4.5(6) . . . . no C18 C13 C14 Sc1 -117.9(4) . . . . no C18 C13 C14 C15 177.5(4) . . . . no C13 C14 C15 C11 -1.5(4) . . . . no Sc1 C14 C15 C11 -67.2(3) . . . . no Sc1 C14 C15 C110 115.1(4) . . . . no C13 C14 C15 Sc1 65.7(3) . . . . no C13 C14 C15 C110 -179.2(4) . . . . no C19 C14 C15 Sc1 -121.4(4) . . . . no C19 C14 C15 C11 171.4(4) . . . . no C19 C14 C15 C110 -6.3(7) . . . . no C112 C111 C116 H116' -37.77 . . . . no C112 C111 C116 H116" -157.69 . . . . no Sc1 C111 C116 H116 176.05 . . . . no Sc1 C111 C116 H116" -63.97 . . . . no Sc1 C111 C116 H116' 55.94 . . . . no C115 C111 C116 H116" 33.70 . . . . no C112 C111 C116 H116 82.34 . . . . no C115 C111 C116 H116' 153.62 . . . . no C115 C111 C116 H116 -86.27 . . . . no Sc1 C112 C117 H117 -174.33 . . . . no Sc1 C112 C117 H117' 65.60 . . . . no Sc1 C112 C117 H117" -54.27 . . . . no C113 C112 C117 H117 94.61 . . . . no C111 C112 C117 H117 -80.40 . . . . no C111 C112 C117 H117' 159.53 . . . . no C111 C112 C117 H117" 39.66 . . . . no C113 C112 C117 H117' -25.46 . . . . no C113 C112 C117 H117" -145.33 . . . . no Sc1 C113 C118 H118" -176.22 . . . . no Sc1 C113 C118 H118' -56.31 . . . . no C114 C113 C118 H118 -31.73 . . . . no Sc1 C113 C118 H118 63.81 . . . . no C112 C113 C118 H118' 37.75 . . . . no C112 C113 C118 H118" -82.17 . . . . no C112 C113 C118 H118 157.87 . . . . no C114 C113 C118 H118' -151.85 . . . . no C114 C113 C118 H118" 88.23 . . . . no C115 C114 C119 H119' -159.68 . . . . no C115 C114 C119 H119" 80.32 . . . . no C115 C114 C119 H119 -39.77 . . . . no Sc1 C114 C119 H119' -68.00 . . . . no Sc1 C114 C119 H119" 172.01 . . . . no Sc1 C114 C119 H119 51.92 . . . . no C113 C114 C119 H119' 23.67 . . . . no C113 C114 C119 H119" -96.32 . . . . no C113 C114 C119 H119 143.59 . . . . no C114 C115 C120 H120' -61.08 . . . . no Sc1 C115 C120 H120' -155.47 . . . . no Sc1 C115 C120 H120" 84.52 . . . . no Sc1 C115 C120 H120 -35.53 . . . . no C111 C115 C120 H120' 106.32 . . . . no C111 C115 C120 H120" -13.69 . . . . no C111 C115 C120 H120 -133.74 . . . . no C114 C115 C120 H120 58.86 . . . . no C114 C115 C120 H120" 178.91 . . . . no Sc2 C21 C22 C27 -125.4(4) . . . . no Sc2 C21 C22 C23 65.4(3) . . . . no C25 C21 C22 C27 171.2(4) . . . . no C26 C21 C22 Sc2 129.2(4) . . . . no C26 C21 C22 C23 -165.4(4) . . . . no C26 C21 C22 C27 3.7(6) . . . . no Sc2 C21 C25 C24 -66.9(3) . . . . no C25 C21 C22 Sc2 -63.3(3) . . . . no C25 C21 C22 C23 2.1(4) . . . . no F11 C121 C122 H122 2.15 . . . . no C126 C121 C122 H122 -179.09 . . . . no C26 C21 C25 C24 164.9(4) . . . . no C26 C21 C25 C210 -11.8(7) . . . . no C22 C21 C25 Sc2 64.4(3) . . . . no C22 C21 C25 C24 -2.5(4) . . . . no Sc2 C21 C25 C210 116.4(4) . . . . no C26 C21 C25 Sc2 -128.3(4) . . . . no C22 C21 C25 C210 -179.2(4) . . . . no Sc2 C22 C23 C28 -121.4(4) . . . . no H122 C122 C123 H123 -1.13 . . . . no C27 C22 C23 C28 3.7(6) . . . . no H122 C122 C123 C124 179.03 . . . . no C21 C22 C23 Sc2 -65.7(3) . . . . no C21 C22 C23 C24 -0.9(4) . . . . no C21 C22 C23 C28 172.9(4) . . . . no C27 C22 C23 Sc2 125.1(4) . . . . no C27 C22 C23 C24 -170.1(4) . . . . no C121 C122 C123 H123 178.84 . . . . no Sc2 C22 C23 C24 64.8(2) . . . . no Sc2 C23 C24 C25 65.2(3) . . . . no C122 C123 C124 H124 -179.82 . . . . no H123 C123 C124 C125 -179.77 . . . . no H123 C123 C124 H124 0.33 . . . . no C22 C23 C24 C25 -0.6(4) . . . . no C22 C23 C24 C29 172.1(4) . . . . no C28 C23 C24 Sc2 120.7(4) . . . . no C28 C23 C24 C25 -174.1(4) . . . . no C28 C23 C24 C29 -1.4(6) . . . . no Sc2 C23 C24 C29 -122.0(4) . . . . no C22 C23 C24 Sc2 -65.8(3) . . . . no C123 C124 C125 H125 -179.08 . . . . no H124 C124 C125 C126 -179.16 . . . . no H124 C124 C125 H125 0.82 . . . . no C29 C24 C25 C21 -170.8(4) . . . . no C29 C24 C25 C210 6.0(6) . . . . no Sc2 C24 C25 C21 68.1(3) . . . . no Sc2 C24 C25 C210 -115.2(4) . . . . no C23 C24 C25 Sc2 -66.2(3) . . . . no C23 C24 C25 C21 1.9(4) . . . . no C23 C24 C25 C210 178.7(4) . . . . no C29 C24 C25 Sc2 121.2(4) . . . . no H125 C125 C126 F12 -2.33 . . . . no H125 C125 C126 C121 178.99 . . . . no C215 C211 C212 Sc2 65.1(3) . . . . no C215 C211 C212 C213 -1.1(4) . . . . no Sc2 C211 C212 C217 115.7(3) . . . . no Sc2 C211 C212 C213 -66.1(2) . . . . no Sc2 C211 C215 C220 -125.1(4) . . . . no C212 C211 C215 Sc2 -64.7(2) . . . . no C215 C211 C212 C217 -179.2(3) . . . . no C216 C211 C212 Sc2 -123.6(3) . . . . no C216 C211 C212 C213 170.2(3) . . . . no C216 C211 C212 C217 -7.9(6) . . . . no Sc2 C211 C215 C214 65.9(3) . . . . no C212 C211 C215 C220 170.3(4) . . . . no C216 C211 C215 Sc2 124.4(4) . . . . no C212 C211 C215 C214 1.2(4) . . . . no C216 C211 C215 C220 -0.6(6) . . . . no C216 C211 C215 C214 -169.7(4) . . . . no C211 C212 C213 Sc2 66.2(2) . . . . no Sc2 C212 C213 C218 120.5(4) . . . . no Sc2 C212 C213 C214 -65.7(2) . . . . no C217 C212 C213 C218 4.8(6) . . . . no C211 C212 C213 C218 -173.3(3) . . . . no C217 C212 C213 Sc2 -115.6(3) . . . . no C211 C212 C213 C214 0.5(4) . . . . no C217 C212 C213 C214 178.7(3) . . . . no Sc2 C213 C214 C215 -64.7(3) . . . . no Sc2 C213 C214 C219 118.4(4) . . . . no C218 C213 C214 C219 -2.9(6) . . . . no C212 C213 C214 C215 0.2(4) . . . . no C212 C213 C214 C219 -176.7(3) . . . . no C212 C213 C214 Sc2 65.0(2) . . . . no C218 C213 C214 C215 174.0(3) . . . . no C218 C213 C214 Sc2 -121.2(4) . . . . no C213 C214 C215 C211 -0.9(4) . . . . no C213 C214 C215 Sc2 64.6(3) . . . . no Sc2 C214 C215 C220 124.9(4) . . . . no Sc2 C214 C215 C211 -65.5(3) . . . . no C219 C214 C215 C211 176.0(3) . . . . no C213 C214 C215 C220 -170.5(3) . . . . no C219 C214 C215 Sc2 -118.5(4) . . . . no C219 C214 C215 C220 6.5(6) . . . . no F21 C221 C226 F22 1.9(4) . . . . no F21 C221 C222 C223 178.3(3) . . . . no C226 C221 C222 C223 -0.4(5) . . . . no C222 C221 C226 C225 1.5(6) . . . . no F21 C221 C226 C225 -177.3(3) . . . . no C222 C221 C226 F22 -179.3(3) . . . . no C221 C222 C223 C224 -1.2(6) . . . . no C222 C223 C224 C225 1.7(6) . . . . no C223 C224 C225 C226 -0.6(5) . . . . no C224 C225 C226 C221 -1.0(5) . . . . no C224 C225 C226 F22 179.8(3) . . . . no C32 C31 B3 C313 -79.3(4) . . . . no C32 C31 B3 C319 44.2(4) . . . . no C36 C31 B3 C37 -24.2(4) . . . . no C36 C31 B3 C313 96.8(4) . . . . no C36 C31 B3 C319 -139.7(3) . . . . no C36 C31 C32 C33 1.4(5) . . . . no B3 C31 C32 C33 177.8(3) . . . . no C32 C31 C36 C35 -0.8(5) . . . . no B3 C31 C36 C35 -177.1(3) . . . . no C32 C31 B3 C37 159.8(3) . . . . no C31 C32 C33 C34 -1.3(5) . . . . no C32 C33 C34 C35 0.5(5) . . . . no C33 C34 C35 C36 0.1(5) . . . . no C34 C35 C36 C31 0.1(5) . . . . no B3 C37 C38 C39 -176.6(3) . . . . no C38 C37 B3 C31 -42.8(4) . . . . no C312 C37 C38 C39 -1.7(5) . . . . no C312 C37 B3 C319 -96.6(4) . . . . no C38 C37 C312 C311 1.4(5) . . . . no B3 C37 C312 C311 176.1(3) . . . . no C38 C37 B3 C313 -161.0(3) . . . . no C38 C37 B3 C319 77.7(4) . . . . no C312 C37 B3 C313 24.7(4) . . . . no C312 C37 B3 C31 142.9(3) . . . . no C37 C38 C39 C310 1.2(6) . . . . no C38 C39 C310 C311 -0.3(6) . . . . no C42 C41 B4 C419 -0.5(5) . . . . no C42 C41 C46 C45 -3.8(6) . . . . no B4 C41 C46 C45 177.8(4) . . . . no C46 C41 B4 C419 177.8(4) . . . . no C42 C41 B4 C413 -119.9(4) . . . . no C46 C41 B4 C47 -62.5(4) . . . . no C46 C41 B4 C413 58.5(4) . . . . no B4 C41 C42 C43 -178.9(4) . . . . no C46 C41 C42 C43 2.6(6) . . . . no C42 C41 B4 C47 119.2(4) . . . . no C41 C42 C43 C44 0.1(6) . . . . no C42 C43 C44 C45 -2.0(6) . . . . no C43 C44 C45 C46 1.0(6) . . . . no C44 C45 C46 C41 2.1(6) . . . . no C412 C47 C48 C49 1.2(7) . . . . no B4 C47 C48 C49 -175.9(4) . . . . no B4 C47 C412 C411 177.4(6) . . . . no C48 C47 B4 C419 124.1(4) . . . . no C412 C47 B4 C419 -52.9(5) . . . . no C412 C47 B4 C413 67.2(5) . . . . no C48 C47 B4 C413 -115.9(4) . . . . no C48 C47 B4 C41 4.2(5) . . . . no C48 C47 C412 C411 0.1(9) . . . . no C412 C47 B4 C41 -172.7(4) . . . . no C47 C48 C49 C410 -0.5(8) . . . . no C48 C49 C410 C411 -1.5(11) . . . . no C39 C310 C311 H311 -179.93 . . . . no H310 C310 C311 H311 0.17 . . . . no H310 C310 C311 C312 -179.87 . . . . no H311 C311 C312 C37 179.32 . . . . no H311 C311 C312 H312 -0.68 . . . . no C310 C311 C312 H312 179.36 . . . . no C318 C313 C314 H314 -178.34 . . . . no B3 C313 C314 H314 -0.95 . . . . no B3 C313 C318 H318 0.86 . . . . no C314 C313 C318 H318 178.11 . . . . no H314 C314 C315 H315 -0.02 . . . . no C313 C314 C315 H315 -179.98 . . . . no H314 C314 C315 C316 179.98 . . . . no C314 C315 C316 H316 178.49 . . . . no H315 C315 C316 C317 178.48 . . . . no H315 C315 C316 H316 -1.50 . . . . no H316 C316 C317 H317 1.27 . . . . no H316 C316 C317 C318 -178.72 . . . . no C315 C316 C317 H317 -178.71 . . . . no H317 C317 C318 C313 -179.52 . . . . no C316 C317 C318 H318 -179.51 . . . . no H317 C317 C318 H318 0.50 . . . . no C324 C319 C320 H320 178.77 . . . . no B3 C319 C324 H324 -5.26 . . . . no C320 C319 C324 H324 -178.51 . . . . no B3 C319 C320 H320 5.30 . . . . no H320 C320 C321 H321 0.25 . . . . no H320 C320 C321 C322 -179.88 . . . . no C319 C320 C321 H321 -179.80 . . . . no C320 C321 C322 H322 -179.28 . . . . no H321 C321 C322 H322 0.59 . . . . no H321 C321 C322 C323 -179.32 . . . . no H322 C322 C323 H323 -0.42 . . . . no H322 C322 C323 C324 179.57 . . . . no C321 C322 C323 H323 179.49 . . . . no H323 C323 C324 C319 179.31 . . . . no H323 C323 C324 H324 -0.69 . . . . no C322 C323 C324 H324 179.33 . . . . no C49 C410 C411 C412 2.7(13) . . . . no C410 C411 C412 C47 -2.0(13) . . . . no C418 C413 B4 C419 -81.9(6) . . . . no C414 C413 C418 C417 -5.2(11) . . . . no C414 C413 B4 C47 -22.3(5) . . . . no C414 C413 B4 C419 96.9(5) . . . . no C418 C413 B4 C47 158.9(5) . . . . no C418 C413 C414 C415 3.0(7) . . . . no B4 C413 C414 C415 -175.8(4) . . . . no B4 C413 C418 C417 173.7(8) . . . . no C414 C413 B4 C41 -144.3(4) . . . . no C418 C413 B4 C41 36.9(6) . . . . no C413 C414 C415 C416 -1.0(8) . . . . no C414 C415 C416 C417 0.7(10) . . . . no C415 C416 C417 C418 -2.7(13) . . . . no C416 C417 C418 C413 5.3(15) . . . . no C420 C419 C424 C423 1.1(9) . . . . no B4 C419 C424 C423 -176.3(6) . . . . no B4 C419 C420 C421 176.0(6) . . . . no C424 C419 B4 C41 94.8(5) . . . . no C424 C419 B4 C47 -26.7(5) . . . . no C424 C419 B4 C413 -146.8(4) . . . . no C420 C419 B4 C41 -82.5(5) . . . . no C420 C419 B4 C47 155.9(4) . . . . no C420 C419 B4 C413 35.9(6) . . . . no C424 C419 C420 C421 -1.5(8) . . . . no C419 C420 C421 C422 -0.7(12) . . . . no C420 C421 C422 C423 3.7(18) . . . . no C421 C422 C423 C424 -4.3(19) . . . . no C422 C423 C424 C419 1.9(14) . . . . 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 Sc1 C119 3.479(5) . . no Sc2 C219 3.512(4) . . no Sc1 H119 3.5370 . . no Sc1 H120 3.6172 . . no Sc1 H118' 3.6308 . . no Sc2 H219" 3.5135 . . no Sc2 H220 3.6200 . . no F11 H118' 2.6333 . . no F11 H18" 2.4267 . . no F12 H119' 2.7147 . . no F12 H110 2.8061 . . no F12 H19' 2.6396 . . no F21 H28 2.7567 . . no F21 H218' 2.7472 . . no F22 H219' 2.7854 . . no F22 H210' 2.8668 . . no F22 H218" 2.8181 . . no F22 H29' 2.6354 . . no C16 C120 3.382(7) . . no C16 C421 3.517(11) . 3_566 no C17 C116 3.419(6) . . no C19 C126 3.308(5) . . no C19 C121 3.587(5) . . no C23 C321 3.599(5) . . no C26 C220 3.356(7) . . no C27 C216 3.443(6) . . no C29 C221 3.563(5) . . no C29 C226 3.337(6) . . no C32 C324 3.151(5) . . no C33 C123 3.395(5) . 1_655 no C34 C123 3.539(5) . 1_655 no C36 C38 3.191(5) . . no C38 C36 3.191(5) . . no C39 C225 3.546(5) . 3_655 no C42 C420 3.452(7) . . no C46 C48 3.231(6) . . no C46 C418 3.352(7) . . no C48 C46 3.231(6) . . no C48 C116 3.536(6) . . no C16 H120" 2.9342 . . no C16 H17 2.8191 . . no C16 H116" 3.0232 . . no C116 C17 3.419(6) . . no C16 H110' 2.8641 . . no C116 C48 3.536(6) . . no C17 H42 3.0649 . . no C17 H18' 2.7758 . . no C17 H116' 2.8616 . . no C17 H16" 2.9669 . . no C118 C121 3.251(5) . . no C18 H19 2.8950 . . no C18 H43 3.0884 . 3_566 no C118 F11 3.124(5) . . no C118 C126 3.424(6) . . no C18 H17' 3.0128 . . no C119 Sc1 3.479(5) . . no C119 C422 3.376(16) . 2_555 no C119 F12 3.113(4) . . no C19 H18" 3.0058 . . no C19 H110 2.9917 . . no C120 C16 3.382(7) . . no C121 C19 3.587(5) . . no C121 C118 3.251(5) . . no C22 H321 2.8642 . . no C123 C33 3.395(5) . 1_455 no C123 C34 3.539(5) . 1_455 no C23 H321 2.7369 . . no C125 C420 3.437(8) . 2_555 no C25 H322 2.8920 . . no C125 C421 3.581(10) . 2_555 no C26 H210 2.8482 . . no C26 H27' 2.7881 . . no C26 H216" 3.0970 . . no C26 H220' 2.7969 . . no C126 C19 3.308(5) . . no C126 C118 3.424(6) . . no C27 H216 2.8924 . . no C27 H28' 2.9481 . . no C27 H38 2.9535 . 4_555 no C27 H26" 2.9739 . . no C28 H116 3.0172 . 2_645 no C28 H29" 2.8841 . . no C28 H27 3.0276 . . no C28 H48 3.0291 . 2_645 no C29 H210' 2.9990 . . no C29 H28 2.8423 . . no C31 H324 2.7030 . . no C31 H38 2.8694 . . no C32 H324 2.6268 . . no C32 H123 2.8950 . 1_655 no C33 H123 2.6488 . 1_655 no C34 H123 2.6964 . 1_655 no C34 H217 2.8186 . 4_554 no C35 H123 2.9698 . 1_655 no C35 H118" 2.9850 . 3_665 no C36 H38 2.8237 . . no C36 H118" 2.9239 . 3_665 no C37 H36 2.7331 . . no C37 H119" 3.0245 . 3_665 no C37 H314 2.8640 . . no C38 H119" 2.9744 . 3_665 no C38 H36 2.7035 . . no C39 H119" 3.0704 . 3_665 no C41 H48 2.6612 . . no C41 H418 2.5579 . . no C42 H17 2.8674 . . no C43 H18 2.9131 . 3_566 no C43 H17 2.9937 . . no C46 H418 2.9958 . . no C46 H48 2.5613 . . no C47 H424 2.5661 . . no C47 H222 3.0915 . 2_655 no C47 H414 2.7230 . . no C48 H46 3.0310 . . no C48 H222 2.8004 . 2_655 no C48 H116 2.8864 . . no C110 H19' 2.8371 . . no C210 C417 3.523(10) . 4_554 no C110 H16' 2.8663 . . no C112 H35 2.9469 . 3_665 no C113 H35 3.0853 . 3_665 no C114 H36 3.0050 . 3_665 no C116 H117" 2.9569 . . no C116 H120" 2.8013 . . no C116 H17 2.8628 . . no C116 H48 3.0914 . . no C116 H16" 2.9687 . . no C216 C27 3.443(6) . . no C117 H118' 2.9081 . . no C117 H116' 2.8717 . . no C118 H119' 2.8908 . . no C218 F22 3.337(4) . . no C218 C221 3.310(5) . . no C118 H117' 2.8561 . . no C218 F21 3.198(4) . . no C218 C226 3.361(5) . . no C119 H120 3.0087 . . no C119 H422 2.8424 . 2_555 no C219 F22 3.058(4) . . no C119 H36 3.0825 . 3_665 no C219 Sc2 3.512(4) . . no C119 H118 2.9012 . . no C120 H16' 2.9143 . . no C220 C26 3.356(7) . . no C120 H116" 2.9142 . . no C120 H119 2.8806 . . no C121 H118 3.0312 . . no C121 H118' 2.7984 . . no C121 H19 2.9339 . . no C221 C29 3.563(5) . . no C221 C218 3.310(5) . . no C123 H220" 3.0971 . 2_555 no C224 C323 3.446(5) . 3_655 no C224 C322 3.532(6) . 3_655 no C225 C39 3.546(5) . 3_655 no C126 H19 2.9148 . . no C226 C218 3.361(5) . . no C226 C29 3.337(6) . . no C126 H19' 3.0267 . . no C126 H118 2.8744 . . no C210 H26 2.8468 . . no C210 H29' 2.8624 . . no C312 C314 3.191(5) . . no C314 C312 3.191(5) . . no C216 H220' 2.9022 . . no C216 H26" 3.0617 . . no C216 H217 2.9496 . . no C216 H27' 2.9256 . . no C217 H218' 2.8580 . . no C217 H416 3.0267 . 3_656 no C217 H216 2.8677 . . no C218 H217' 2.8166 . . no C218 H219' 2.7925 . . no C318 C320 3.227(5) . . no C219 H218" 2.9022 . . no C219 H220 2.9644 . . no C220 H216" 2.9647 . . no C220 H415 2.9777 . . no C220 H219" 2.9996 . . no C220 H26 2.9216 . . no C320 C318 3.227(5) . . no C221 H29" 2.9449 . . no C321 C23 3.599(5) . . no C221 H218" 3.0252 . . no C221 H218' 2.9077 . . no C322 C224 3.532(6) . 3_655 no C323 C224 3.446(5) . 3_655 no C324 C32 3.151(5) . . no C226 H29" 2.9970 . . no C226 H29' 2.9937 . . no C226 H218" 2.7503 . . no C410 C417 3.330(10) . 4_554 no C411 C417 3.553(11) . 4_554 no C311 H422 2.8790 . 4_654 no C311 H44 2.8789 . 2_645 no C412 C414 3.209(9) . . no C312 H314 2.9118 . . no C412 C424 3.177(10) . . no C313 H312 2.6985 . . no C313 H320 2.9049 . . no C314 H122 2.9124 . 1_655 no C314 H312 2.7290 . . no C414 C412 3.209(9) . . no C315 H421 3.0760 . 4_654 no C315 H122 2.7347 . 1_655 no C316 H122 2.7976 . 1_655 no C417 C210 3.523(10) . 4_555 no C417 C411 3.553(11) . 4_555 no C417 C410 3.330(10) . 4_555 no C317 H122 2.9845 . 1_655 no C418 C46 3.352(7) . . no C318 H320 2.8604 . . no C418 C420 3.268(11) . . no C319 H224 2.9810 . 3_655 no C319 H32 2.8668 . . no C319 H318 2.7789 . . no C319 H218 3.0374 . 2_655 no C420 C125 3.437(8) . 2_545 no C320 H218 2.9395 . 2_655 no C320 H318 2.7436 . . no C420 C42 3.452(7) . . no C420 C418 3.268(11) . . no C320 H224 3.0282 . 3_655 no C321 H218 2.9020 . 2_655 no C421 C16 3.517(11) . 3_566 no C321 H224 2.9513 . 3_655 no C421 C125 3.581(10) . 2_545 no C322 H224 2.8134 . 3_655 no C322 H218 2.9554 . 2_655 no C422 C119 3.376(16) . 2_545 no C323 H218 3.0315 . 2_655 no C323 H224 2.7047 . 3_655 no C323 H217" 3.0662 . 2_655 no C323 H223 3.0912 . 3_655 no C424 C412 3.177(10) . . no C324 H224 2.7695 . 3_655 no C324 H32 2.8070 . . no C324 H218 3.0618 . 2_655 no C410 H417 2.6027 . 4_554 no C411 H417 2.6542 . 4_554 no C412 H414 2.5224 . . no C412 H424 2.7396 . . no C413 H46 2.9885 . . no C413 H420 2.7288 . . no C414 H412 2.9203 . . no C414 H220' 3.0748 . . no C415 H323 3.0969 . 4_555 no C415 H220' 2.9406 . . no C416 H323 2.8726 . 4_555 no C416 H410 2.7284 . 4_555 no C417 H410 2.5809 . 4_555 no C417 H210" 2.8119 . 4_555 no C417 H411 3.0445 . 4_555 no C418 H210" 2.9482 . 4_555 no C418 H420 2.5879 . . no C419 H125 2.7782 . 2_545 no C419 H412 2.9207 . . no C419 H42 2.5363 . . no C420 H42 2.8646 . . no C420 H125 2.6036 . 2_545 no C421 H16 2.8800 . 3_566 no C421 H125 2.8810 . 2_545 no C422 H16 3.0145 . 3_566 no C422 H119' 2.7610 . 2_545 no C423 H17' 2.9668 . . no C424 H42 3.0651 . . no C424 H17' 3.0739 . . no C424 H412 3.0423 . . no H110' H16' 2.2524 . . no H110' C16 2.8641 . . no H110" H420 2.5640 . 3_566 no H116' C17 2.8616 . . no H116' H17' 2.5713 . . no H116' H17 2.4079 . . no H116' H117" 2.3822 . . no H116' C117 2.8717 . . no H116" H120" 2.2725 . . no H116" C120 2.9142 . . no H116" H16" 2.1366 . . no H116" C16 3.0232 . . no H116" H17 2.5427 . . no H117' C118 2.8561 . . no H117' H118' 2.3030 . . no H117" C116 2.9569 . . no H117" H116' 2.3822 . . no H117" H424 2.5545 . . no H118' H117' 2.3030 . . no H118' Sc1 3.6308 . . no H118' C117 2.9081 . . no H118' F11 2.6333 . . no H118' C121 2.7984 . . no H118" C36 2.9239 . 3_665 no H118" C35 2.9850 . 3_665 no H119' H118 2.3067 . . no H119' C422 2.7610 . 2_555 no H119' C118 2.8908 . . no H119' F12 2.7147 . . no H119' H422 2.3603 . 2_555 no H119" C38 2.9744 . 3_665 no H119" C37 3.0245 . 3_665 no H119" H36 2.4550 . 3_665 no H119" C39 3.0704 . 3_665 no H120" H16' 2.5869 . . no H120" C116 2.8013 . . no H120" C16 2.9342 . . no H120" H16" 2.4868 . . no H120" H116" 2.2725 . . no H210' H29' 2.4281 . . no H210' C29 2.9990 . . no H210' F22 2.8668 . . no H210" C417 2.8119 . 4_554 no H210" C418 2.9482 . 4_554 no H216' H33 2.5006 . 2_645 no H16 C422 3.0145 . 3_566 no H16 C421 2.8800 . 3_566 no H16' H120" 2.5869 . . no H16' H120 2.5010 . . no H16' C110 2.8663 . . no H16' H110' 2.2524 . . no H16' C120 2.9143 . . no H16" C116 2.9687 . . no H16" C17 2.9669 . . no H16" H17 2.3368 . . no H16" H116" 2.1366 . . no H16" H120" 2.4868 . . no H216" C220 2.9647 . . no H216" H27' 2.5646 . . no H216" H220' 2.3474 . . no H216" C26 3.0970 . . no H216" H26" 2.2257 . . no H216" H415 2.5892 . . no H17 H116' 2.4079 . . no H17 H116" 2.5427 . . no H17 C43 2.9937 . . no H17 C116 2.8628 . . no H17 H16" 2.3368 . . no H17 C42 2.8674 . . no H17 C16 2.8191 . . no H17 H42 2.4764 . . no H17' H116' 2.5713 . . no H17' C424 3.0739 . . no H17' H18' 2.3816 . . no H17' C18 3.0128 . . no H17' C423 2.9668 . . no H17" H43 2.5999 . 3_566 no H217' C218 2.8166 . . no H217' H218' 2.2288 . . no H18 H43 2.4732 . 3_566 no H18 C43 2.9131 . 3_566 no H18' H17' 2.3816 . . no H18' C17 2.7758 . . no H18" H19 2.4384 . . no H18" C19 3.0058 . . no H18" F11 2.4267 . . no H217" C323 3.0662 . 2_645 no H217" H323 2.5603 . 2_645 no H19 C126 2.9148 . . no H19 C18 2.8950 . . no H19 H18" 2.4384 . . no H19 C121 2.9339 . . no H19' C110 2.8371 . . no H19' C126 3.0267 . . no H19' H110 2.3986 . . no H19' F12 2.6396 . . no H218' C217 2.8580 . . no H218' F21 2.7472 . . no H218' H217' 2.2288 . . no H218' C221 2.9077 . . no H218" C221 3.0252 . . no H218" C219 2.9022 . . no H218" F22 2.8181 . . no H218" C226 2.7503 . . no H218" H219' 2.2547 . . no H219' H218" 2.2547 . . no H219' C218 2.7925 . . no H219' H310 2.5904 . 3_655 no H219' F22 2.7854 . . no H219" Sc2 3.5135 . . no H219" H220 2.5388 . . no H219" C220 2.9996 . . no H220' C216 2.9022 . . no H220' H415 2.2676 . . no H220' H26 2.4684 . . no H220' H26" 2.3771 . . no H220' C26 2.7969 . . no H220' C414 3.0748 . . no H220' H414 2.5386 . . no H220' H216" 2.3474 . . no H220' C415 2.9406 . . no H220" C123 3.0971 . 2_545 no H26 C220 2.9216 . . no H26 H210 2.2338 . . no H26 C210 2.8468 . . no H26 H220' 2.4684 . . no H26" C216 3.0617 . . no H26" H220' 2.3771 . . no H26" C27 2.9739 . . no H26" H27' 2.3324 . . no H26" H216" 2.2257 . . no H27 H28' 2.5334 . . no H27 C28 3.0276 . . no H27 H216 2.5670 . . no H27' H216" 2.5646 . . no H27' H26" 2.3324 . . no H27' C216 2.9256 . . no H27' H216 2.4963 . . no H27' C26 2.7881 . . no H28 H48 2.5074 . 2_645 no H28 H29" 2.2705 . . no H28 F21 2.7567 . . no H28 C29 2.8423 . . no H28' C27 2.9481 . . no H28' H27 2.5334 . . no H28' H49 2.4374 . 2_645 no H29' C210 2.8624 . . no H29' H210' 2.4281 . . no H29' H45 2.4737 . 4_554 no H29' F22 2.6354 . . no H29' C226 2.9937 . . no H29" C221 2.9449 . . no H29" C28 2.8841 . . no H29" H28 2.2705 . . no H29" C226 2.9970 . . no H32 H324 2.4720 . . no H32 C319 2.8668 . . no H32 C324 2.8070 . . no H33 H216' 2.5006 . 2_655 no H34 H217 2.5838 . 4_554 no H35 C112 2.9469 . 3_665 no H35 C113 3.0853 . 3_665 no H36 H38 2.5308 . . no H36 C114 3.0050 . 3_665 no H36 H119" 2.4550 . 3_665 no H36 C38 2.7035 . . no H36 C119 3.0825 . 3_665 no H36 C37 2.7331 . . no H38 C27 2.9535 . 4_554 no H38 H36 2.5308 . . no H38 C31 2.8694 . . no H38 C36 2.8237 . . no H42 C424 3.0651 . . no H42 H17 2.4764 . . no H42 C420 2.8646 . . no H42 C419 2.5363 . . no H42 C17 3.0649 . . no H43 C18 3.0884 . 3_566 no H43 H18 2.4732 . 3_566 no H43 H17" 2.5999 . 3_566 no H44 H225 2.4710 . 4_555 no H44 C311 2.8789 . 2_655 no H45 H29' 2.4737 . 4_555 no H46 C413 2.9885 . . no H46 H48 2.4658 . . no H46 C48 3.0310 . . no H48 C41 2.6612 . . no H48 H28 2.5074 . 2_655 no H48 C46 2.5613 . . no H48 C116 3.0914 . . no H48 H116 2.3645 . . no H48 C28 3.0291 . 2_655 no H48 H46 2.4658 . . no H49 H28' 2.4374 . 2_655 no H110 F12 2.8061 . . no H110 H19' 2.3986 . . no H110 C19 2.9917 . . no H116 C28 3.0172 . 2_655 no H116 H48 2.3645 . . no H116 C48 2.8864 . . no H118 H119' 2.3067 . . no H118 C121 3.0312 . . no H118 C126 2.8744 . . no H118 C119 2.9012 . . no H119 H120 2.4855 . . no H119 C120 2.8806 . . no H119 Sc1 3.5370 . . no H120 C119 3.0087 . . no H120 H119 2.4855 . . no H120 Sc1 3.6172 . . no H120 H16' 2.5010 . . no H122 C315 2.7347 . 1_455 no H122 C317 2.9845 . 1_455 no H122 C314 2.9124 . 1_455 no H122 C316 2.7976 . 1_455 no H123 C35 2.9698 . 1_455 no H123 C34 2.6964 . 1_455 no H123 C33 2.6488 . 1_455 no H123 C32 2.8950 . 1_455 no H125 C421 2.8810 . 2_555 no H125 C419 2.7781 . 2_555 no H125 C420 2.6036 . 2_555 no H210 C26 2.8482 . . no H210 H26 2.2338 . . no H216 C217 2.8677 . . no H216 H27 2.5670 . . no H216 C27 2.8924 . . no H216 H27' 2.4963 . . no H216 H217 2.3864 . . no H217 C216 2.9496 . . no H217 C34 2.8186 . 4_555 no H217 H34 2.5838 . 4_555 no H217 H216 2.3864 . . no H218 C321 2.9020 . 2_645 no H218 C320 2.9395 . 2_645 no H218 C319 3.0374 . 2_645 no H218 C324 3.0618 . 2_645 no H218 C322 2.9554 . 2_645 no H218 C323 3.0315 . 2_645 no H220 H219" 2.5388 . . no H220 Sc2 3.6200 . . no H220 C219 2.9644 . . no H222 C47 3.0915 . 2_645 no H222 C48 2.8004 . 2_645 no H223 C323 3.0912 . 3_655 no H224 C323 2.7047 . 3_655 no H224 C324 2.7695 . 3_655 no H224 C319 2.9810 . 3_655 no H224 C320 3.0282 . 3_655 no H224 C321 2.9513 . 3_655 no H224 C322 2.8134 . 3_655 no H225 H44 2.4710 . 4_554 no H310 H317 2.5342 . 4_554 no H310 H219' 2.5904 . 3_655 no H312 C314 2.7290 . . no H312 C313 2.6985 . . no H314 C37 2.8640 . . no H314 C312 2.9118 . . no H315 H421 2.5398 . 4_654 no H317 H310 2.5342 . 4_555 no H318 C319 2.7789 . . no H318 C320 2.7436 . . no H318 H320 2.5584 . . no H320 C313 2.9049 . . no H320 C318 2.8604 . . no H320 H318 2.5584 . . no H321 C22 2.8642 . . no H321 C23 2.7369 . . no H322 C25 2.8920 . . no H323 C416 2.8726 . 4_554 no H323 H416 2.5630 . 4_554 no H323 C415 3.0969 . 4_554 no H323 H217" 2.5603 . 2_655 no H324 H32 2.4720 . . no H324 C31 2.7030 . . no H324 C32 2.6268 . . no H410 C416 2.7284 . 4_554 no H410 C417 2.5809 . 4_554 no H410 H416 2.3486 . 4_554 no H410 H417 2.0299 . 4_554 no H411 C417 3.0445 . 4_554 no H411 H417 2.1375 . 4_554 no H412 C414 2.9203 . . no H412 C419 2.9207 . . no H412 C424 3.0423 . . no H412 H414 2.2656 . . no H414 C47 2.7230 . . no H414 C412 2.5224 . . no H414 H220' 2.5386 . . no H414 H412 2.2656 . . no H415 C220 2.9777 . . no H415 H216" 2.5892 . . no H415 H220' 2.2676 . . no H416 C217 3.0267 . 3_656 no H416 H323 2.5630 . 4_555 no H416 H410 2.3486 . 4_555 no H417 C410 2.6027 . 4_555 no H417 C411 2.6542 . 4_555 no H417 H410 2.0299 . 4_555 no H417 H411 2.1375 . 4_555 no H418 C41 2.5579 . . no H418 C46 2.9958 . . no H418 H420 2.4790 . . no H420 C413 2.7288 . . no H420 C418 2.5879 . . no H420 H418 2.4790 . . no H420 H110" 2.5640 . 3_566 no H421 C315 3.0760 . 4_455 no H421 H315 2.5398 . 4_455 no H422 C119 2.8424 . 2_545 no H422 H119' 2.3603 . 2_545 no H422 C311 2.8790 . 4_455 no H424 C47 2.5661 . . no H424 C412 2.7396 . . no H424 H117" 2.5545 . . 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 H18" F11 0.9800 2.4300 3.000(5) 117.00 . yes #===END of Crystallographic Information File