# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'A L Balch' _publ_contact_author_email ALBALCH@UCDAVIS.EDU _publ_section_title ; A Seven Atom Cluster in a Carbon Cage, the Crystallographically Determined Structure of Sc4(?3-O)3@Ih-C80 ; loop_ _publ_author_name 'A L Balch' 'Christine M. Beavers' 'Curtis E. Coumbe' 'Michael L. Easterling' 'Mary A. Mackey' ; B.Q.Mercado ; 'Marilyn M. Olmstead' 'Joshua D. Phillips' 'J. Paige Phillips' 'Steven Stevenson' # Attachment 'bqm21_3.cif' data_bqm21 _database_code_depnum_ccdc_archive 'CCDC 747409' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 'Sc4O3@C80.Ni(OEP).2C6H6 (Ih:8)' _chemical_melting_point ? _chemical_formula_moiety 'C80 Sc4 O3, C36 H44 N4 Ni, 2(C6 H6)' _chemical_formula_sum 'C128 H56 N4 Ni O3 Sc4' _chemical_formula_weight 1936.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 25.2780(6) _cell_length_b 15.1136(4) _cell_length_c 19.8016(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.1670(10) _cell_angle_gamma 90.00 _cell_volume 7534.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9452 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 50.8 _exptl_crystal_description parallelepiped _exptl_crystal_colour black _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.707 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3952 _exptl_absorpt_coefficient_mu 0.663 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8108 _exptl_absorpt_correction_T_max 0.8678 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Advanced Light Source station 11.3.1' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker Apex II' _diffrn_measurement_method '\w and \f' _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 167616 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_sigmaI/netI 0.0277 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 51.47 _reflns_number_total 31951 _reflns_number_gt 27614 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (Bruker, 2009)' _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _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. The Sc4O3 cluster inside C80 is disordered. Two reliable orientations where found. Geometrical data for the minor cluster is less reliable than those of the set {Sc1, Sc2, Sc3, Sc4, O1, O2, O3} which has the highest occupancy and gave the clearest indication of the oxygen positions. O3 was left isotropic for convergence. A third orientation was partially found, but the low occupancy prevented a complete model.The occupancies of the three Sc4O3 clusters are 0.2291(11), 0.1535(10),and 0.1172(13) receptively. Some residual electron density resides inside the C80 cage and probably represents very minor additional Sc4O3 positions. DFIX and SIMU commands were used to restrained the first and second disordered model of Sc4O3. The C80 cage has two orientations: one is a half molecule that utilizes the crystallographic mirror to generate the other half while the other is disordered with respect to the mirror plane. The occupancies of these two orientations refined to 0.452(2) and 0.548(2) and were subsequently fixed at these values. ; _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^)+(0.1867P)^2^+12.4199P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31951 _refine_ls_number_parameters 851 _refine_ls_number_restraints 37 _refine_ls_R_factor_all 0.1100 _refine_ls_R_factor_gt 0.0999 _refine_ls_wR_factor_ref 0.3039 _refine_ls_wR_factor_gt 0.2896 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.098 _refine_ls_shift/su_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sc1 Sc 0.63595(6) 0.47039(10) 0.13469(8) 0.0286(3) Uani 0.2291(11) 1 d PD A -1 Sc2 Sc 0.75019(6) 0.41692(12) 0.16223(10) 0.0298(3) Uani 0.2291(11) 1 d PD A -1 Sc3 Sc 0.74223(7) 0.61498(11) 0.17518(7) 0.0282(3) Uani 0.2291(11) 1 d PD A -1 Sc4 Sc 0.70280(6) 0.46911(15) 0.29133(6) 0.0352(4) Uani 0.2291(11) 1 d PD A -1 O1 O 0.7566(2) 0.5142(3) 0.2347(3) 0.0264(10) Uani 0.2291(11) 1 d PD A -1 O2 O 0.7106(3) 0.5166(5) 0.1139(5) 0.046(3) Uani 0.2291(11) 1 d PD A -1 O3 O 0.6944(9) 0.4134(15) 0.2141(11) 0.099(6) Uiso 0.2291(11) 1 d PD A -1 Sc5 Sc 0.78051(8) 0.47674(17) 0.21012(14) 0.0331(5) Uani 0.1535(10) 1 d PD . 2 Sc6 Sc 0.66548(9) 0.41155(14) 0.24857(12) 0.0280(4) Uani 0.1535(10) 1 d PD . 2 Sc7 Sc 0.67232(9) 0.59783(13) 0.20618(10) 0.0244(3) Uani 0.1535(10) 1 d PD . 2 Sc8 Sc 0.67835(10) 0.48245(18) 0.08629(11) 0.0347(6) Uani 0.1535(10) 1 d PD . 2 O4 O 0.7173(3) 0.5000 0.2799(5) 0.0357(15) Uani 0.307(2) 2 d SPU . 2 O5 O 0.6437(3) 0.4810(5) 0.1681(4) 0.0265(14) Uani 0.1535(10) 1 d PD . 2 O6 O 0.7312(5) 0.5662(7) 0.1392(4) 0.035(2) Uani 0.1535(10) 1 d PD . 2 Sc9 Sc 0.7154(3) 0.3710(4) 0.1768(3) 0.0515(11) Uiso 0.1172(13) 1 d PU B -3 Sc1A Sc 0.6268(5) 0.5142(10) 0.1893(6) 0.061(3) Uiso 0.0586(6) 1 d PU B -3 Sc1B Sc 0.7669(3) 0.5414(5) 0.1700(4) 0.0367(13) Uiso 0.0586(6) 1 d PU B -3 Sc1C Sc 0.7527(4) 0.5505(6) 0.1487(5) 0.0345(12) Uiso 0.0586(6) 1 d PU B -3 Sc1D Sc 0.6476(3) 0.6026(6) 0.1590(4) 0.0385(13) Uiso 0.0586(6) 1 d PU B -3 Sc12 Sc 0.6904(3) 0.3847(5) 0.1379(4) 0.0656(16) Uiso 0.1172(13) 1 d PU B -3 O7 O 0.6988(5) 0.5207(10) 0.1174(7) 0.027(2) Uiso 0.1172(13) 1 d P B -3 O8 O 0.6810(5) 0.6298(10) 0.2026(6) 0.0303(19) Uiso 0.1172(13) 1 d P B -3 O9 O 0.7666(6) 0.4528(11) 0.2365(8) 0.036(2) Uiso 0.1172(13) 1 d P B -3 Ni1 Ni 0.518669(7) 0.5000 0.418407(9) 0.01124(5) Uani 1 2 d S . . N1 N 0.57619(5) 0.5000 0.49164(6) 0.01321(16) Uani 1 2 d S . . N2 N 0.51986(3) 0.63022(6) 0.41703(4) 0.01346(12) Uani 1 1 d . . . N3 N 0.46351(5) 0.5000 0.34228(7) 0.01401(17) Uani 1 2 d S . . C1 C 0.48982(4) 0.68619(7) 0.37418(6) 0.01544(14) Uani 1 1 d . . . C2 C 0.50370(5) 0.77793(7) 0.38695(7) 0.01860(17) Uani 1 1 d . . . C3 C 0.54274(5) 0.77778(8) 0.43930(7) 0.01842(16) Uani 1 1 d . . . C4 C 0.55228(4) 0.68605(7) 0.45715(6) 0.01505(14) Uani 1 1 d . . . C5 C 0.59043(4) 0.65923(8) 0.50707(6) 0.01632(15) Uani 1 1 d . . . H5 H 0.6099 0.7036 0.5327 0.020 Uiso 1 1 calc R . . C6 C 0.60210(4) 0.57201(7) 0.52210(5) 0.01473(14) Uani 1 1 d . . . C7 C 0.64478(4) 0.54502(9) 0.57131(6) 0.01751(16) Uani 1 1 d . . . C8 C 0.45191(5) 0.65937(7) 0.32370(6) 0.01701(15) Uani 1 1 d . . . H8 H 0.4323 0.7037 0.2982 0.020 Uiso 1 1 calc R . . C9 C 0.44084(4) 0.57190(7) 0.30810(6) 0.01589(14) Uani 1 1 d . . . C10 C 0.40454(5) 0.54518(9) 0.25108(6) 0.01953(18) Uani 1 1 d . . . C11 C 0.48026(7) 0.85474(9) 0.34663(9) 0.0261(2) Uani 1 1 d . . . H11A H 0.4876 0.9098 0.3728 0.031 Uiso 1 1 calc R . . H11B H 0.4412 0.8473 0.3398 0.031 Uiso 1 1 calc R . . C12 C 0.50229(9) 0.86417(13) 0.27695(11) 0.0356(4) Uani 1 1 d . . . H12A H 0.4868 0.9166 0.2537 0.053 Uiso 1 1 calc R . . H12B H 0.4931 0.8114 0.2496 0.053 Uiso 1 1 calc R . . H12C H 0.5410 0.8705 0.2832 0.053 Uiso 1 1 calc R . . C13 C 0.57284(6) 0.85449(9) 0.47219(9) 0.0248(2) Uani 1 1 d . . . H13A H 0.5767 0.8455 0.5219 0.030 Uiso 1 1 calc R . . H13B H 0.5521 0.9093 0.4628 0.030 Uiso 1 1 calc R . . C14 C 0.62820(8) 0.86631(13) 0.44727(12) 0.0343(3) Uani 1 1 d . . . H14A H 0.6454 0.9183 0.4691 0.051 Uiso 1 1 calc R . . H14B H 0.6248 0.8745 0.3980 0.051 Uiso 1 1 calc R . . H14C H 0.6497 0.8136 0.4588 0.051 Uiso 1 1 calc R . . C15 C 0.68303(5) 0.60708(11) 0.60915(7) 0.0236(2) Uani 1 1 d . . . H15A H 0.6991 0.5775 0.6506 0.028 Uiso 1 1 calc R . . H15B H 0.6635 0.6598 0.6232 0.028 Uiso 1 1 calc R . . C16 C 0.72729(7) 0.63653(17) 0.56591(11) 0.0365(4) Uani 1 1 d . . . H16A H 0.7542 0.6699 0.5942 0.055 Uiso 1 1 calc R . . H16B H 0.7122 0.6742 0.5287 0.055 Uiso 1 1 calc R . . H16C H 0.7438 0.5843 0.5472 0.055 Uiso 1 1 calc R . . C17 C 0.37674(7) 0.60735(11) 0.20057(8) 0.0273(3) Uani 1 1 d . . . H17A H 0.3605 0.6559 0.2251 0.033 Uiso 1 1 calc R . . H17B H 0.3478 0.5752 0.1740 0.033 Uiso 1 1 calc R . . C18 C 0.41411(4) 0.64683(10) 0.15201(6) 0.0353(4) Uani 1 1 d . . . H18A H 0.3947 0.6899 0.1222 0.053 Uiso 1 1 calc R . . H18B H 0.4278 0.5995 0.1246 0.053 Uiso 1 1 calc R . . H18C H 0.4438 0.6764 0.1781 0.053 Uiso 1 1 calc R . . C1_4 C 0.71563(4) 0.34973(7) 0.36122(5) 0.0256(9) Uiso 0.27 1 d PR A -1 C2_4 C 0.67560(4) 0.41401(7) 0.37710(4) 0.0267(9) Uiso 0.27 1 d PR A -1 C3_4 C 0.69395(4) 0.50719(8) 0.39223(4) 0.0319(9) Uiso 0.27 1 d PR A -1 C4_4 C 0.62433(4) 0.40187(7) 0.34435(5) 0.0230(11) Uiso 0.27 1 d PR A -1 C5_4 C 0.69977(4) 0.28054(7) 0.31126(5) 0.0260(12) Uiso 0.27 1 d PR A -1 C6_4 C 0.64384(5) 0.23676(6) 0.21078(5) 0.051(3) Uiso 0.27 1 d PR A -1 C7_4 C 0.64707(4) 0.26697(6) 0.28134(5) 0.0354(12) Uiso 0.27 1 d PR A -1 C8_4 C 0.60748(4) 0.32868(7) 0.29954(5) 0.0356(12) Uiso 0.27 1 d PR A -1 C9_4 C 0.59375(4) 0.47908(7) 0.32352(4) 0.0334(15) Uiso 0.27 1 d PR A -1 C10_4 C 0.61291(4) 0.56776(8) 0.33784(4) 0.0352(16) Uiso 0.27 1 d PR A -1 C11_4 C 0.66105(5) 0.57670(8) 0.37338(4) 0.0313(13) Uiso 0.27 1 d PR A -1 C12_4 C 0.59528(5) 0.63809(8) 0.28988(5) 0.0320(11) Uiso 0.27 1 d PR A -1 C13_4 C 0.55943(4) 0.45574(7) 0.26310(5) 0.0315(11) Uiso 0.27 1 d PR A -1 C14_4 C 0.53942(5) 0.49645(6) 0.14491(5) 0.047(3) Uiso 0.27 1 d PR A -1 C15_4 C 0.54588(4) 0.52380(7) 0.21435(5) 0.0336(14) Uiso 0.27 1 d PR A -1 C16_4 C 0.56253(4) 0.60846(8) 0.22943(4) 0.0310(11) Uiso 0.27 1 d PR A -1 C17_4 C 0.60204(5) 0.27106(7) 0.15914(5) 0.0443(17) Uiso 0.27 1 d PR A -1 C18_4 C 0.56271(5) 0.34634(7) 0.17148(5) 0.0344(12) Uiso 0.27 1 d PR A -1 C19_4 C 0.56554(4) 0.36572(6) 0.24740(5) 0.0366(13) Uiso 0.27 1 d PR A -1 C20_4 C 0.55107(5) 0.40756(7) 0.12685(5) 0.0364(13) Uiso 0.27 1 d PR A -1 C21_4 C 0.62649(5) 0.71507(8) 0.27859(5) 0.051(3) Uiso 0.27 1 d PR A -1 C22_4 C 0.68092(5) 0.72174(8) 0.31291(5) 0.092(8) Uiso 0.27 1 d PR A -1 C23_4 C 0.69686(5) 0.65267(8) 0.35916(5) 0.0298(10) Uiso 0.27 1 d PR A -1 C24_4 C 0.72051(5) 0.75460(8) 0.27221(5) 0.061(5) Uiso 0.27 1 d PR A -1 C25_4 C 0.61549(5) 0.73831(8) 0.20857(5) 0.0414(16) Uiso 0.27 1 d PR A -1 C26_4 C 0.65655(4) 0.73457(8) 0.09755(4) 0.0314(10) Uiso 0.27 1 d PR A -1 C27_4 C 0.65628(5) 0.76857(8) 0.16685(5) 0.069(5) Uiso 0.27 1 d PR A -1 C28_4 C 0.70972(5) 0.77716(8) 0.20089(5) 0.0372(13) Uiso 0.27 1 d PR A -1 C29_4 C 0.55391(5) 0.55602(7) 0.09313(5) 0.0373(18) Uiso 0.27 1 d PR A -1 C30_4 C 0.57347(4) 0.64130(7) 0.10845(5) 0.0341(12) Uiso 0.27 1 d PR A -1 C31_4 C 0.57681(5) 0.67785(8) 0.17943(4) 0.0317(11) Uiso 0.27 1 d PR A -1 C32_4 C 0.61288(4) 0.67496(7) 0.06892(5) 0.0296(10) Uiso 0.27 1 d PR A -1 C33_4 C 0.77597(5) 0.71261(8) 0.27796(5) 0.0346(13) Uiso 0.27 1 d PR A -1 C34_4 C 0.78922(5) 0.64746(8) 0.32774(4) 0.049(4) Uiso 0.27 1 d PR A -1 C35_4 C 0.75020(5) 0.61881(8) 0.36860(4) 0.0319(11) Uiso 0.27 1 d PR A -1 C36_4 C 0.82881(4) 0.58652(8) 0.31135(4) 0.0361(13) Uiso 0.27 1 d PR A -1 C37_4 C 0.79476(5) 0.71523(8) 0.21460(4) 0.0395(14) Uiso 0.27 1 d PR A -1 C38_4 C 0.83337(4) 0.62456(7) 0.12624(4) 0.0371(13) Uiso 0.27 1 d PR A -1 C39_4 C 0.83661(4) 0.64727(8) 0.20484(4) 0.050(3) Uiso 0.27 1 d PR A -1 C40_4 C 0.85031(4) 0.59086(7) 0.24687(4) 0.049(2) Uiso 0.27 1 d PR A -1 C41_4 C 0.70205(4) 0.71375(7) 0.06265(4) 0.0353(17) Uiso 0.27 1 d PR A -1 C42_4 C 0.75252(4) 0.72015(8) 0.09698(4) 0.0319(11) Uiso 0.27 1 d PR A -1 C43_4 C 0.75513(5) 0.75167(8) 0.16435(4) 0.041(4) Uiso 0.27 1 d PR A -1 C44_4 C 0.78984(4) 0.65753(7) 0.07528(4) 0.043(2) Uiso 0.27 1 d PR A -1 C45_4 C 0.82723(4) 0.49614(7) 0.33233(4) 0.0387(11) Uiso 0.27 1 d PR A -1 C46_4 C 0.78618(4) 0.46456(7) 0.36907(4) 0.0356(12) Uiso 0.27 1 d PR A -1 C47_4 C 0.74878(4) 0.52523(8) 0.38997(4) 0.0349(14) Uiso 0.27 1 d PR A -1 C48_4 C 0.76933(4) 0.37300(7) 0.35697(5) 0.0301(10) Uiso 0.27 1 d PR A -1 C49_4 C 0.84880(4) 0.44111(7) 0.27866(5) 0.048(3) Uiso 0.27 1 d PR A -1 C50_4 C 0.82438(4) 0.32439(7) 0.18900(5) 0.046(2) Uiso 0.27 1 d PR A -1 C51_4 C 0.82819(4) 0.35462(7) 0.26556(5) 0.0373(14) Uiso 0.27 1 d PR A -1 C52_4 C 0.78994(4) 0.32121(7) 0.30466(5) 0.0324(11) Uiso 0.27 1 d PR A -1 C53_4 C 0.84895(4) 0.54115(7) 0.10474(5) 0.053(2) Uiso 0.27 1 d PR A -1 C54_4 C 0.86447(4) 0.47057(7) 0.15759(5) 0.054(2) Uiso 0.27 1 d PR A -1 C55_4 C 0.86418(4) 0.50152(7) 0.22737(4) 0.0470(16) Uiso 0.27 1 d PR A -1 C56_4 C 0.84708(4) 0.38490(7) 0.14099(5) 0.052(2) Uiso 0.27 1 d PR A -1 C57_4 C 0.78450(4) 0.27439(6) 0.16515(5) 0.0380(14) Uiso 0.27 1 d PR A -1 C58_4 C 0.74427(4) 0.24141(6) 0.20725(5) 0.0327(11) Uiso 0.27 1 d PR A -1 C59_4 C 0.74788(4) 0.26340(7) 0.27784(5) 0.0319(11) Uiso 0.27 1 d PR A -1 C60_4 C 0.69103(5) 0.22760(6) 0.17461(5) 0.0340(12) Uiso 0.27 1 d PR A -1 C61_4 C 0.77677(4) 0.29508(6) 0.09869(5) 0.0367(13) Uiso 0.27 1 d PR A -1 C62_4 C 0.70550(5) 0.34809(7) 0.01500(5) 0.0315(11) Uiso 0.27 1 d PR A -1 C63_4 C 0.72104(5) 0.28701(7) 0.06641(5) 0.0297(18) Uiso 0.27 1 d PR A -1 C64_4 C 0.68283(5) 0.25336(7) 0.10617(5) 0.0335(11) Uiso 0.27 1 d PR A -1 C65_4 C 0.81569(4) 0.51809(7) 0.03952(5) 0.057(3) Uiso 0.27 1 d PR A -1 C66_4 C 0.74233(5) 0.42149(7) -0.00163(5) 0.0320(14) Uiso 0.27 1 d PR A -1 C67_4 C 0.79410(4) 0.42460(6) 0.02582(5) 0.103(9) Uiso 0.27 1 d PR A -1 C68_4 C 0.81266(4) 0.36006(6) 0.07966(5) 0.051(2) Uiso 0.27 1 d PR A -1 C69_4 C 0.68651(4) 0.64686(7) 0.01278(5) 0.036(2) Uiso 0.27 1 d PR A -1 C70_4 C 0.70895(5) 0.50028(7) -0.01926(5) 0.0366(9) Uiso 0.27 1 d PR A -1 C71_4 C 0.72612(4) 0.58475(6) -0.00500(5) 0.0236(7) Uiso 0.27 1 d PR A -1 C72_4 C 0.77923(4) 0.59479(7) 0.02668(5) 0.0365(19) Uiso 0.27 1 d PR A -1 C73_4 C 0.57473(5) 0.49838(7) 0.04217(5) 0.0357(9) Uiso 0.27 1 d PR A -1 C74_4 C 0.65413(5) 0.47475(7) -0.01602(5) 0.043(2) Uiso 0.27 1 d PR A -1 C75_4 C 0.61558(5) 0.53288(7) 0.00557(5) 0.0357(15) Uiso 0.27 1 d PR A -1 C76_4 C 0.63436(4) 0.62307(6) 0.01693(5) 0.0288(9) Uiso 0.27 1 d PR A -1 C77_4 C 0.62549(5) 0.28126(7) 0.09664(5) 0.053(4) Uiso 0.27 1 d PR A -1 C78_4 C 0.65395(5) 0.37994(7) 0.00687(5) 0.0347(12) Uiso 0.27 1 d PR A -1 C79_4 C 0.61367(5) 0.35021(7) 0.04697(5) 0.0312(14) Uiso 0.27 1 d PR A -1 C80_4 C 0.57379(5) 0.41215(7) 0.06290(5) 0.0356(12) Uiso 0.27 1 d PR A -1 C1_5 C 0.6969(2) 0.4224(4) -0.00960(19) 0.0375(9) Uani 0.45 1 d P . 2 C2_5 C 0.6822(3) 0.3451(4) 0.0221(4) 0.0392(11) Uani 0.45 1 d P . 2 C3_5 C 0.7208(3) 0.2930(4) 0.0620(3) 0.048(2) Uani 0.45 1 d P . 2 C4_5 C 0.62887(19) 0.3426(3) 0.0466(2) 0.0351(8) Uani 0.45 1 d P . 2 C5_5 C 0.6624(4) 0.5000 -0.0168(3) 0.050(2) Uani 0.45 2 d SP . 2 C6_5 C 0.59351(19) 0.4186(4) 0.0403(2) 0.0374(9) Uani 0.45 1 d P . 2 C7_5 C 0.6102(3) 0.5000 0.0110(3) 0.0392(14) Uani 0.45 2 d SP . 2 C8_5 C 0.6193(2) 0.2946(4) 0.1061(4) 0.0378(10) Uani 0.45 1 d P . 2 C9_5 C 0.65940(17) 0.2459(3) 0.1517(4) 0.0414(12) Uani 0.45 1 d P . 2 C10_5 C 0.7108(2) 0.2449(3) 0.1218(3) 0.0367(9) Uani 0.45 1 d P . 2 C11_5 C 0.6560(3) 0.2448(2) 0.2163(3) 0.0361(9) Uani 0.45 1 d P . 2 C12_5 C 0.57816(17) 0.3416(3) 0.1409(3) 0.0377(9) Uani 0.45 1 d P . 2 C13_5 C 0.56145(16) 0.4228(3) 0.2424(3) 0.0356(8) Uani 0.45 1 d P . 2 C14_5 C 0.57745(18) 0.3445(3) 0.2110(4) 0.0476(15) Uani 0.45 1 d P . 2 C15_5 C 0.6191(2) 0.2922(3) 0.2545(4) 0.0485(15) Uani 0.45 1 d P . 2 C16_5 C 0.5435(3) 0.5000 0.1314(7) 0.0385(14) Uani 0.45 2 d SP . 2 C17_5 C 0.5607(2) 0.4169(4) 0.0982(3) 0.0380(9) Uani 0.45 1 d P . 2 C18_5 C 0.54514(18) 0.5000 0.2028(4) 0.0333(11) Uani 0.45 2 d SP . 2 C19_5 C 0.7085(3) 0.2470(3) 0.2650(3) 0.0403(11) Uani 0.45 1 d P . 2 C20_5 C 0.75703(19) 0.2468(2) 0.2381(3) 0.0373(9) Uani 0.45 1 d P . 2 C21_5 C 0.7600(3) 0.2430(3) 0.1668(3) 0.0336(15) Uani 0.45 1 d P . 2 C22_5 C 0.79754(18) 0.2963(3) 0.2780(3) 0.0337(8) Uani 0.45 1 d P . 2 C23_5 C 0.6925(3) 0.2920(3) 0.3202(3) 0.0470(15) Uani 0.45 1 d P . 2 C24_5 C 0.7208(2) 0.4233(5) 0.3955(2) 0.0439(12) Uani 0.45 1 d P . 2 C25_5 C 0.73602(18) 0.3452(4) 0.3617(2) 0.0368(9) Uani 0.45 1 d P . 2 C26_5 C 0.78761(18) 0.3442(3) 0.3364(3) 0.0326(11) Uani 0.45 1 d P . 2 C27_5 C 0.58653(19) 0.4537(5) 0.3074(3) 0.0445(13) Uani 0.45 1 d P . 2 C28_5 C 0.6261(3) 0.4083(7) 0.3464(3) 0.065(3) Uani 0.45 1 d P . 2 C29_5 C 0.6414(2) 0.3220(4) 0.3168(3) 0.0419(11) Uani 0.45 1 d P . 2 C30_5 C 0.6666(2) 0.4510(6) 0.3875(2) 0.0513(16) Uani 0.45 1 d P . 2 C31_5 C 0.83818(16) 0.3434(3) 0.2449(2) 0.0319(7) Uani 0.45 1 d P . 2 C32_5 C 0.83769(14) 0.3433(3) 0.1768(4) 0.0414(13) Uani 0.45 1 d P . 2 C33_5 C 0.79997(19) 0.2896(3) 0.1337(3) 0.0365(9) Uani 0.45 1 d P . 2 C34_5 C 0.85456(14) 0.4230(3) 0.1431(2) 0.0318(7) Uani 0.45 1 d P . 2 C35_5 C 0.85248(14) 0.4200(4) 0.2857(2) 0.0321(7) Uani 0.45 1 d P . 2 C36_5 C 0.86773(16) 0.5000 0.2535(3) 0.0298(9) Uani 0.45 2 d SP . 2 C37_5 C 0.8684(2) 0.5000 0.1813(4) 0.0321(11) Uani 0.45 2 d SP . 2 C38_5 C 0.7541(3) 0.5000 0.3992(2) 0.0429(16) Uani 0.45 2 d SP . 2 C39_5 C 0.8059(3) 0.5000 0.3715(3) 0.0367(12) Uani 0.45 2 d SP . 2 C40_5 C 0.82285(17) 0.4182(4) 0.3420(2) 0.0352(8) Uani 0.45 1 d P . 2 C41_5 C 0.83106(17) 0.4538(4) 0.0769(2) 0.0364(9) Uani 0.45 1 d P . 2 C42_5 C 0.79006(18) 0.4096(5) 0.0384(2) 0.0408(12) Uani 0.45 1 d P . 2 C43_5 C 0.7765(2) 0.3213(3) 0.0703(3) 0.0393(10) Uani 0.45 1 d P . 2 C44_5 C 0.7506(2) 0.4514(4) -0.0004(2) 0.0400(10) Uani 0.45 1 d P . 2 C83 C 0.69242(13) 1.0000 0.28224(13) 0.0369(6) Uani 1 2 d S . . H83 H 0.7056 1.0000 0.3287 0.044 Uiso 1 2 calc SR . . C84 C 0.72762(12) 1.0000 0.23271(14) 0.0335(5) Uani 1 2 d S . . H84 H 0.7648 1.0000 0.2451 0.040 Uiso 1 2 calc SR . . C85 C 0.70848(16) 1.0000 0.16519(15) 0.0393(6) Uani 1 2 d S . . H85 H 0.7325 1.0000 0.1310 0.047 Uiso 1 2 calc SR . . C86 C 0.65362(19) 1.0000 0.14709(16) 0.0507(9) Uani 1 2 d S . . H86 H 0.6403 1.0000 0.1007 0.061 Uiso 1 2 calc SR . . C87 C 0.61897(15) 1.0000 0.1971(2) 0.0474(8) Uani 1 2 d S . . H87 H 0.5817 1.0000 0.1851 0.057 Uiso 1 2 calc SR . . C88 C 0.63835(12) 1.0000 0.26467(15) 0.0363(5) Uani 1 2 d S . . H88A H 0.6144 1.0000 0.2990 0.044 Uiso 1 2 calc SR . . C91 C 0.52972(19) 0.1309(3) 0.0624(2) 0.0686(10) Uiso 1 1 d . . . H91A H 0.5504 0.1264 0.1048 0.082 Uiso 1 1 calc R . . C90 C 0.4749(2) 0.1355(4) 0.0597(3) 0.0767(12) Uiso 1 1 d . . . H90A H 0.4577 0.1404 0.1003 0.092 Uiso 1 1 calc R . . C92 C 0.5544(2) 0.1331(4) 0.0017(3) 0.0814(13) Uiso 1 1 d . . . H92A H 0.5921 0.1329 0.0034 0.098 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sc1 0.0263(5) 0.0283(5) 0.0296(6) -0.0006(4) -0.0068(4) -0.0004(4) Sc2 0.0225(5) 0.0244(6) 0.0436(9) 0.0018(6) 0.0095(5) 0.0032(4) Sc3 0.0366(7) 0.0242(5) 0.0236(5) 0.0030(4) 0.0011(4) -0.0057(5) Sc4 0.0301(6) 0.0639(11) 0.0120(4) 0.0041(4) 0.0040(3) -0.0044(6) O1 0.0214(15) 0.022(3) 0.037(2) -0.0019(14) 0.0080(14) -0.0057(13) O2 0.021(2) 0.043(5) 0.075(5) 0.041(4) 0.010(3) 0.008(2) Sc5 0.0189(6) 0.0384(10) 0.0420(11) -0.0039(8) 0.0027(6) 0.0012(6) Sc6 0.0278(8) 0.0257(7) 0.0319(8) 0.0054(6) 0.0097(6) -0.0002(6) Sc7 0.0329(8) 0.0181(6) 0.0220(6) -0.0009(4) 0.0014(5) -0.0048(6) Sc8 0.0351(9) 0.0469(18) 0.0223(7) -0.0047(7) 0.0029(6) 0.0047(8) O4 0.037(3) 0.0041(11) 0.064(4) 0.000 -0.009(3) 0.000 O5 0.025(3) 0.033(4) 0.022(3) -0.004(2) 0.004(2) -0.001(2) O6 0.058(6) 0.033(4) 0.011(2) -0.004(2) -0.014(3) 0.003(4) Ni1 0.00960(7) 0.01144(7) 0.01261(7) 0.000 0.00051(5) 0.000 N1 0.0109(3) 0.0142(4) 0.0143(4) 0.000 0.0001(3) 0.000 N2 0.0120(3) 0.0125(3) 0.0158(3) -0.0005(2) 0.0006(2) -0.0001(2) N3 0.0127(4) 0.0131(4) 0.0158(4) 0.000 -0.0010(3) 0.000 C1 0.0153(3) 0.0128(3) 0.0180(4) 0.0005(3) 0.0004(3) 0.0008(3) C2 0.0187(4) 0.0127(3) 0.0242(4) 0.0006(3) 0.0005(3) 0.0008(3) C3 0.0172(4) 0.0131(3) 0.0247(5) -0.0018(3) 0.0011(3) -0.0016(3) C4 0.0134(3) 0.0134(3) 0.0183(4) -0.0015(3) 0.0013(3) -0.0011(3) C5 0.0141(3) 0.0162(3) 0.0184(4) -0.0026(3) 0.0002(3) -0.0019(3) C6 0.0116(3) 0.0171(3) 0.0152(3) -0.0012(3) -0.0005(2) -0.0010(3) C7 0.0127(3) 0.0227(4) 0.0166(4) -0.0014(3) -0.0019(3) -0.0010(3) C8 0.0174(4) 0.0146(3) 0.0183(4) 0.0008(3) -0.0019(3) 0.0021(3) C9 0.0151(3) 0.0151(3) 0.0168(4) 0.0003(3) -0.0023(3) 0.0012(3) C10 0.0186(4) 0.0188(4) 0.0198(4) 0.0005(3) -0.0060(3) 0.0014(3) C11 0.0276(6) 0.0149(4) 0.0350(7) 0.0034(4) -0.0020(5) 0.0036(4) C12 0.0400(9) 0.0273(7) 0.0392(9) 0.0149(6) 0.0022(7) 0.0001(6) C13 0.0227(5) 0.0154(4) 0.0358(7) -0.0047(4) 0.0001(4) -0.0039(4) C14 0.0282(7) 0.0256(6) 0.0493(10) -0.0003(6) 0.0054(6) -0.0118(5) C15 0.0173(4) 0.0302(6) 0.0221(5) -0.0050(4) -0.0044(3) -0.0036(4) C16 0.0214(5) 0.0484(11) 0.0399(9) -0.0121(8) 0.0035(5) -0.0154(6) C17 0.0307(6) 0.0236(5) 0.0249(5) 0.0014(4) -0.0120(5) 0.0059(5) C18 0.0523(11) 0.0303(7) 0.0221(6) 0.0057(5) -0.0033(6) 0.0073(7) C1_5 0.045(2) 0.051(2) 0.0163(11) -0.0120(13) 0.0005(12) 0.0004(18) C2_5 0.047(3) 0.0349(19) 0.0332(17) -0.0237(15) -0.0104(17) 0.0006(18) C3_5 0.074(5) 0.036(2) 0.034(2) -0.0261(18) 0.010(2) 0.018(2) C4_5 0.0280(17) 0.039(2) 0.0376(19) -0.0203(16) -0.0003(13) -0.0038(14) C5_5 0.061(5) 0.076(7) 0.0123(18) 0.000 0.006(2) 0.000 C6_5 0.0333(17) 0.046(2) 0.0314(17) -0.0111(16) -0.0085(14) -0.0022(16) C7_5 0.041(3) 0.043(4) 0.030(2) 0.000 -0.017(2) 0.000 C8_5 0.0335(17) 0.0235(13) 0.053(3) 0.0007(18) -0.0124(18) -0.0134(14) C9_5 0.0282(16) 0.0120(9) 0.082(4) -0.0138(16) -0.0032(18) -0.0070(10) C10_5 0.0392(19) 0.0193(12) 0.052(2) -0.0130(14) 0.0044(17) -0.0012(12) C11_5 0.046(2) 0.0135(10) 0.051(2) 0.0044(11) 0.0145(18) -0.0102(13) C12_5 0.0235(13) 0.0298(16) 0.059(3) -0.0054(17) -0.0002(15) -0.0080(12) C13_5 0.0219(12) 0.043(2) 0.045(2) -0.0017(17) 0.0172(13) -0.0077(13) C14_5 0.0246(15) 0.0307(18) 0.089(5) 0.017(2) 0.013(2) -0.0105(14) C15_5 0.0364(19) 0.0261(16) 0.088(4) 0.022(2) 0.031(3) -0.0051(14) C16_5 0.0187(16) 0.038(3) 0.054(4) 0.000 -0.022(2) 0.000 C17_5 0.0292(16) 0.040(2) 0.044(2) -0.0071(18) -0.0022(15) -0.0082(17) C18_5 0.0132(14) 0.036(3) 0.051(3) 0.000 0.0042(16) 0.000 C19_5 0.059(3) 0.0203(13) 0.043(2) 0.0184(14) 0.009(2) 0.0140(15) C20_5 0.0346(17) 0.0161(10) 0.061(3) 0.0072(13) 0.0013(17) 0.0067(11) C21_5 0.037(2) 0.0160(12) 0.047(3) -0.0058(12) 0.0020(15) 0.0136(15) C22_5 0.0341(17) 0.0245(13) 0.0420(19) 0.0128(13) 0.0007(14) 0.0090(12) C23_5 0.076(4) 0.0211(13) 0.050(2) 0.0217(15) 0.041(3) 0.0076(19) C24_5 0.046(2) 0.066(4) 0.0205(14) 0.0060(17) 0.0058(14) 0.002(2) C25_5 0.0337(17) 0.049(2) 0.0280(15) 0.0221(16) 0.0018(12) 0.0016(16) C26_5 0.0298(17) 0.0331(18) 0.0331(17) 0.0133(17) -0.0077(12) 0.0099(13) C27_5 0.0270(15) 0.063(3) 0.047(2) 0.012(3) 0.0256(17) -0.004(2) C28_5 0.062(4) 0.101(6) 0.041(3) 0.017(3) 0.041(3) -0.012(4) C29_5 0.0361(19) 0.048(3) 0.043(2) 0.022(2) 0.0131(17) -0.0046(18) C30_5 0.040(2) 0.099(5) 0.0166(13) 0.010(2) 0.0131(14) -0.001(3) C31_5 0.0253(13) 0.0324(16) 0.0373(18) 0.0054(13) -0.0014(12) 0.0119(12) C32_5 0.0160(11) 0.0212(12) 0.084(4) -0.0134(18) -0.0108(16) 0.0110(11) C33_5 0.0337(17) 0.0288(15) 0.048(2) -0.0122(15) 0.0083(16) 0.0094(14) C34_5 0.0193(11) 0.0371(18) 0.0402(18) -0.0076(14) 0.0090(11) 0.0085(12) C35_5 0.0175(11) 0.042(2) 0.0351(17) 0.0070(16) -0.0067(10) 0.0030(12) C36_5 0.0098(11) 0.039(2) 0.039(3) 0.000 -0.0036(12) 0.000 C37_5 0.0177(14) 0.033(2) 0.048(3) 0.000 0.0180(17) 0.000 C38_5 0.047(3) 0.072(5) 0.0080(13) 0.000 -0.0063(15) 0.000 C39_5 0.038(3) 0.048(3) 0.0220(19) 0.000 -0.0113(18) 0.000 C40_5 0.0275(14) 0.046(2) 0.0304(16) 0.0122(15) -0.0090(12) 0.0051(14) C41_5 0.0266(14) 0.049(2) 0.0366(18) -0.0061(16) 0.0197(14) -0.0003(15) C42_5 0.0256(14) 0.079(4) 0.0196(12) -0.0219(17) 0.0145(12) 0.0087(17) C43_5 0.050(2) 0.0314(17) 0.039(2) -0.0180(16) 0.0172(18) 0.0104(19) C44_5 0.046(2) 0.058(3) 0.0178(12) -0.0119(14) 0.0150(13) 0.001(2) C83 0.0355(12) 0.0533(17) 0.0217(8) 0.000 0.0013(8) 0.000 C84 0.0311(10) 0.0414(13) 0.0282(10) 0.000 0.0042(8) 0.000 C85 0.0491(16) 0.0451(15) 0.0254(10) 0.000 0.0117(10) 0.000 C86 0.057(2) 0.072(3) 0.0224(10) 0.000 -0.0042(11) 0.000 C87 0.0350(14) 0.066(2) 0.0387(15) 0.000 -0.0075(11) 0.000 C88 0.0315(11) 0.0475(15) 0.0305(11) 0.000 0.0057(8) 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc1 O2 2.088(7) . ? Sc1 C80_4 2.2050(18) . ? Sc1 O3 2.23(2) . ? Sc1 C73_4 2.3280(19) . ? Sc1 C20_4 2.3386(19) . ? Sc1 C14_4 2.4977(19) . ? Sc1 C29_4 2.5190(18) . ? Sc1 C79_4 2.5411(18) . ? Sc1 C75_4 2.7308(19) . ? Sc1 C18_4 2.7777(19) . ? Sc1 Sc2 3.001(2) . ? Sc1 Sc4 3.3960(19) . ? Sc2 O3 1.82(2) . ? Sc2 O2 2.003(7) . ? Sc2 O1 2.050(6) . ? Sc2 C57_4 2.321(2) . ? Sc2 C50_4 2.3609(19) . ? Sc2 C61_4 2.3616(19) . ? Sc2 C68_4 2.5238(18) . ? Sc2 C56_4 2.5679(17) . ? Sc2 C63_4 2.783(2) . ? Sc2 C58_4 2.807(2) . ? Sc2 C51_4 2.869(2) . ? Sc3 O1 1.939(6) . ? Sc3 O2 2.037(10) . ? Sc3 C43_4 2.1055(19) . ? Sc3 C37_4 2.1169(18) . ? Sc3 C42_4 2.2505(17) . ? Sc3 C39_4 2.454(2) . ? Sc3 C44_4 2.4908(18) . ? Sc3 C38_4 2.583(2) . ? Sc3 C33_4 2.5950(19) . ? Sc3 C28_4 2.649(2) . ? Sc3 C41_4 2.7961(17) . ? Sc4 O3 1.74(2) . ? Sc4 O1 1.961(5) . ? Sc4 C2_4 2.0642(16) . ? Sc4 C3_4 2.1104(16) . ? Sc4 C1_4 2.279(2) . ? Sc4 C47_4 2.3401(18) . ? Sc4 C46_4 2.4963(18) . ? Sc4 C48_4 2.497(2) . ? Sc4 C4_4 2.5387(18) . ? Sc4 C11_4 2.590(2) . ? Sc4 C5_4 2.879(2) . ? Sc5 O6 1.905(9) 6_565 ? Sc5 O4 2.233(10) . ? Sc5 O6 2.244(10) . ? Sc5 C36_5 2.320(5) . ? Sc5 C37_5 2.370(5) . ? Sc5 C35_5 2.408(5) . ? Sc5 C34_5 2.524(4) . ? Sc5 C31_5 2.546(4) . ? Sc5 C32_5 2.600(4) . ? Sc5 C35_5 2.738(5) 6_565 ? Sc5 C34_5 2.830(4) 6_565 ? Sc6 Sc7 0.884(3) 6_565 ? Sc6 O4 1.934(6) . ? Sc6 O5 1.945(9) . ? Sc6 C29_5 2.044(4) . ? Sc6 C15_5 2.160(5) . ? Sc6 C28_5 2.257(4) . ? Sc6 C23_5 2.360(5) . ? Sc6 C27_5 2.483(5) . ? Sc6 C14_5 2.497(5) . ? Sc6 C11_5 2.606(5) . ? Sc6 C13_5 2.627(5) . ? Sc7 O5 2.027(8) . ? Sc7 O6 2.135(13) . ? Sc7 O4 2.304(6) . ? Sc7 C15_5 2.391(4) 6_565 ? Sc7 C11_5 2.426(4) 6_565 ? Sc7 C14_5 2.561(5) 6_565 ? Sc7 C9_5 2.604(4) 6_565 ? Sc7 C29_5 2.681(5) 6_565 ? Sc7 Sc8 2.683(3) 6_565 ? Sc7 C19_5 2.738(4) 6_565 ? Sc8 Sc8 0.530(5) 6_565 ? Sc8 O6 1.781(10) 6_565 ? Sc8 O5 1.909(8) . ? Sc8 O5 1.988(8) 6_565 ? Sc8 O6 2.058(10) . ? Sc8 C5_5 2.061(6) . ? Sc8 C7_5 2.190(6) . ? Sc8 C1_5 2.193(4) . ? Sc8 C2_5 2.440(4) . ? Sc8 C6_5 2.451(5) . ? Sc8 C1_5 2.461(5) 6_565 ? Sc8 C4_5 2.544(5) . ? O4 Sc6 1.934(6) 6_565 ? O4 Sc5 2.233(10) 6_565 ? O4 Sc7 2.304(6) 6_565 ? O5 O5 0.574(17) 6_565 ? O5 Sc7 1.553(9) 6_565 ? O5 Sc8 1.988(8) 6_565 ? O5 Sc6 2.307(8) 6_565 ? O6 Sc8 1.781(10) 6_565 ? O6 Sc5 1.905(9) 6_565 ? Sc9 Sc12 0.973(9) . ? Sc9 O9 2.080(17) . ? Sc9 O7 2.568(16) . ? Sc9 Sc1B 2.895(10) . ? Sc9 Sc1C 2.943(11) . ? Sc9 Sc1A 3.139(15) . ? Sc1A Sc1D 1.574(17) . ? Sc1A O8 2.22(2) . ? Sc1A O7 2.412(18) . ? Sc1A Sc12 2.783(16) . ? Sc1A Sc1C 3.397(15) . ? Sc1A Sc1B 3.620(15) . ? Sc1B Sc1C 0.547(10) . ? Sc1B O9 1.878(18) . ? Sc1B O7 1.956(16) . ? Sc1B O8 2.680(16) . ? Sc1B Sc12 3.087(11) . ? Sc1B Sc1D 3.145(12) . ? Sc1C O7 1.514(16) . ? Sc1C O9 2.284(19) . ? Sc1C O8 2.493(16) . ? Sc1C Sc1D 2.797(12) . ? Sc1C Sc12 2.958(12) . ? Sc1D O8 1.224(16) . ? Sc1D O7 2.019(16) . ? Sc1D Sc12 3.504(12) . ? Sc12 O7 2.111(16) . ? Ni1 N1 1.9587(12) . ? Ni1 N3 1.9591(13) . ? Ni1 N2 1.9685(9) 6_565 ? Ni1 N2 1.9685(9) . ? N1 C6 1.3806(13) 6_565 ? N1 C6 1.3807(13) . ? N2 C1 1.3769(14) . ? N2 C4 1.3777(14) . ? N3 C9 1.3775(13) 6_565 ? N3 C9 1.3775(13) . ? C1 C8 1.3819(16) . ? C1 C2 1.4469(16) . ? C2 C3 1.3654(19) . ? C2 C11 1.5003(18) . ? C3 C4 1.4456(16) . ? C3 C13 1.5026(17) . ? C4 C5 1.3781(16) . ? C5 C6 1.3775(16) . ? C5 H5 0.9500 . ? C6 C7 1.4459(15) . ? C7 C7 1.361(3) 6_565 ? C7 C15 1.4984(17) . ? C8 C9 1.3805(16) . ? C8 H8 0.9500 . ? C9 C10 1.4467(15) . ? C10 C10 1.366(3) 6_565 ? C10 C17 1.5001(17) . ? C11 C12 1.540(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.536(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.535(2) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.529(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C1_4 C48_4 1.4121 . ? C1_4 C2_4 1.4574 . ? C1_4 C5_4 1.4702 . ? C2_4 C4_4 1.4080 . ? C2_4 C3_4 1.5044 . ? C3_4 C11_4 1.3707 . ? C3_4 C47_4 1.4172 . ? C4_4 C9_4 1.4394 . ? C4_4 C8_4 1.4575 . ? C5_4 C7_4 1.4232 . ? C5_4 C59_4 1.4591 . ? C6_4 C60_4 1.4522 . ? C6_4 C7_4 1.4652 . ? C6_4 C17_4 1.4954 . ? C7_4 C8_4 1.4374 . ? C8_4 C19_4 1.5186 . ? C9_4 C10_4 1.4445 . ? C9_4 C13_4 1.4565 . ? C10_4 C11_4 1.3565 . ? C10_4 C12_4 1.4677 . ? C11_4 C23_4 1.5043 . ? C12_4 C21_4 1.4345 . ? C12_4 C16_4 1.4629 . ? C13_4 C19_4 1.4072 . ? C13_4 C15_4 1.4310 . ? C14_4 C20_4 1.4277 . ? C14_4 C15_4 1.4310 . ? C14_4 C29_4 1.4365 . ? C15_4 C16_4 1.3714 . ? C16_4 C31_4 1.5082 . ? C17_4 C77_4 1.4279 . ? C17_4 C18_4 1.5448 . ? C18_4 C20_4 1.2949 . ? C18_4 C19_4 1.5269 . ? C20_4 C80_4 1.4385 . ? C21_4 C25_4 1.4331 . ? C21_4 C22_4 1.4821 . ? C22_4 C23_4 1.4228 . ? C22_4 C24_4 1.4293 . ? C23_4 C35_4 1.4385 . ? C24_4 C28_4 1.4546 . ? C24_4 C33_4 1.5337 . ? C25_4 C31_4 1.4221 . ? C25_4 C27_4 1.4520 . ? C26_4 C41_4 1.4292 . ? C26_4 C27_4 1.4659 . ? C26_4 C32_4 1.4963 . ? C27_4 C28_4 1.4601 . ? C28_4 C43_4 1.4626 . ? C29_4 C30_4 1.4038 . ? C29_4 C73_4 1.4662 . ? C30_4 C32_4 1.4158 . ? C30_4 C31_4 1.5055 . ? C32_4 C76_4 1.4389 . ? C33_4 C37_4 1.3815 . ? C33_4 C34_4 1.4121 . ? C34_4 C35_4 1.3996 . ? C34_4 C36_4 1.4190 . ? C35_4 C47_4 1.4776 . ? C36_4 C45_4 1.4294 . ? C36_4 C40_4 1.4335 . ? C37_4 C43_4 1.4551 . ? C37_4 C39_4 1.4994 . ? C38_4 C53_4 1.3985 . ? C38_4 C44_4 1.5091 . ? C38_4 C39_4 1.5887 . ? C39_4 C40_4 1.2196 . ? C40_4 C55_4 1.4559 . ? C41_4 C42_4 1.3939 . ? C41_4 C69_4 1.4428 . ? C42_4 C43_4 1.4125 . ? C42_4 C44_4 1.4294 . ? C44_4 C72_4 1.3604 . ? C45_4 C46_4 1.4035 . ? C45_4 C49_4 1.4909 . ? C46_4 C47_4 1.4058 . ? C46_4 C48_4 1.4613 . ? C48_4 C52_4 1.4333 . ? C49_4 C51_4 1.4223 . ? C49_4 C55_4 1.4448 . ? C50_4 C57_4 1.3132 . ? C50_4 C56_4 1.4723 . ? C50_4 C51_4 1.5780 . ? C51_4 C52_4 1.3871 . ? C52_4 C59_4 1.4402 . ? C53_4 C65_4 1.5168 . ? C53_4 C54_4 1.5209 . ? C54_4 C56_4 1.3970 . ? C54_4 C55_4 1.4594 . ? C56_4 C68_4 1.4773 . ? C57_4 C61_4 1.3496 . ? C57_4 C58_4 1.4595 . ? C58_4 C59_4 1.4317 . ? C58_4 C60_4 1.4546 . ? C60_4 C64_4 1.4073 . ? C61_4 C68_4 1.4111 . ? C61_4 C63_4 1.4986 . ? C62_4 C78_4 1.3849 . ? C62_4 C63_4 1.4038 . ? C62_4 C66_4 1.5037 . ? C63_4 C64_4 1.3958 . ? C64_4 C77_4 1.5050 . ? C65_4 C72_4 1.4885 . ? C65_4 C67_4 1.5301 . ? C66_4 C67_4 1.3719 . ? C66_4 C70_4 1.4828 . ? C67_4 C68_4 1.4893 . ? C69_4 C76_4 1.3760 . ? C69_4 C71_4 1.4391 . ? C70_4 C71_4 1.3696 . ? C70_4 C74_4 1.4454 . ? C71_4 C72_4 1.4378 . ? C73_4 C80_4 1.3672 . ? C73_4 C75_4 1.4136 . ? C74_4 C75_4 1.4069 . ? C74_4 C78_4 1.5030 . ? C75_4 C76_4 1.4542 . ? C77_4 C79_4 1.4456 . ? C78_4 C79_4 1.4194 . ? C79_4 C80_4 1.4316 . ? C1_5 C2_5 1.393(11) . ? C1_5 C44_5 1.421(8) . ? C1_5 C5_5 1.461(9) . ? C1_5 Sc8 2.461(5) 6_565 ? C2_5 C3_5 1.434(9) . ? C2_5 C4_5 1.474(9) . ? C3_5 C10_5 1.431(10) . ? C3_5 C43_5 1.465(10) . ? C4_5 C8_5 1.422(8) . ? C4_5 C6_5 1.453(8) . ? C5_5 C1_5 1.461(9) 6_565 ? C5_5 C7_5 1.475(14) . ? C5_5 Sc8 2.061(6) 6_565 ? C6_5 C7_5 1.440(8) . ? C6_5 C17_5 1.473(8) . ? C6_5 Sc8 2.704(5) 6_565 ? C7_5 C6_5 1.440(8) 6_565 ? C7_5 Sc8 2.190(6) 6_565 ? C8_5 C12_5 1.481(11) . ? C8_5 C9_5 1.488(8) . ? C8_5 Sc7 2.809(6) 6_565 ? C9_5 C11_5 1.291(9) . ? C9_5 C10_5 1.476(8) . ? C9_5 Sc7 2.604(4) 6_565 ? C10_5 C21_5 1.465(8) . ? C11_5 C15_5 1.443(8) . ? C11_5 C19_5 1.568(11) . ? C11_5 Sc7 2.426(4) 6_565 ? C12_5 C14_5 1.390(10) . ? C12_5 C17_5 1.462(8) . ? C12_5 Sc7 2.761(5) 6_565 ? C13_5 C14_5 1.413(8) . ? C13_5 C18_5 1.444(7) . ? C13_5 C27_5 1.460(9) . ? C14_5 C15_5 1.520(9) . ? C14_5 Sc7 2.561(5) 6_565 ? C15_5 C29_5 1.385(11) . ? C15_5 Sc7 2.391(4) 6_565 ? C16_5 C18_5 1.411(15) . ? C16_5 C17_5 1.500(10) . ? C16_5 C17_5 1.500(10) 6_565 ? C18_5 C13_5 1.444(7) 6_565 ? C19_5 C23_5 1.379(8) . ? C19_5 C20_5 1.381(9) . ? C19_5 Sc7 2.738(4) 6_565 ? C20_5 C21_5 1.421(8) . ? C20_5 C22_5 1.444(7) . ? C21_5 C33_5 1.437(7) . ? C22_5 C26_5 1.406(8) . ? C22_5 C31_5 1.454(7) . ? C23_5 C29_5 1.365(9) . ? C23_5 C25_5 1.540(11) . ? C23_5 Sc7 2.815(5) 6_565 ? C24_5 C30_5 1.428(9) . ? C24_5 C25_5 1.427(9) . ? C24_5 C38_5 1.431(8) . ? C25_5 C26_5 1.438(7) . ? C26_5 C40_5 1.428(8) . ? C27_5 C28_5 1.389(11) . ? C27_5 C27_5 1.401(14) 6_565 ? C28_5 C30_5 1.405(11) . ? C28_5 C29_5 1.494(12) . ? C29_5 Sc7 2.681(5) 6_565 ? C30_5 C30_5 1.480(18) 6_565 ? C31_5 C32_5 1.346(8) . ? C31_5 C35_5 1.440(7) . ? C32_5 C34_5 1.460(8) . ? C32_5 C33_5 1.467(7) . ? C33_5 C43_5 1.423(8) . ? C34_5 C37_5 1.414(6) . ? C34_5 C41_5 1.465(7) . ? C34_5 Sc5 2.830(4) 6_565 ? C35_5 C40_5 1.398(7) . ? C35_5 C36_5 1.436(6) . ? C35_5 Sc5 2.738(5) 6_565 ? C36_5 C37_5 1.433(9) . ? C36_5 C35_5 1.436(6) 6_565 ? C36_5 Sc5 2.320(5) 6_565 ? C37_5 C34_5 1.414(6) 6_565 ? C37_5 Sc5 2.370(5) 6_565 ? C38_5 C24_5 1.432(8) 6_565 ? C38_5 C39_5 1.464(11) . ? C39_5 C40_5 1.448(7) 6_565 ? C39_5 C40_5 1.448(7) . ? C41_5 C41_5 1.397(11) 6_565 ? C41_5 C42_5 1.400(7) . ? C42_5 C44_5 1.360(8) . ? C42_5 C43_5 1.529(9) . ? C44_5 C44_5 1.468(13) 6_565 ? C44_5 Sc8 2.801(5) 6_565 ? C83 C88 1.380(4) . ? C83 C84 1.382(4) . ? C83 H83 0.9500 . ? C84 C85 1.380(4) . ? C84 H84 0.9500 . ? C85 C86 1.401(6) . ? C85 H85 0.9500 . ? C86 C87 1.380(6) . ? C86 H86 0.9500 . ? C87 C88 1.382(5) . ? C87 H87 0.9500 . ? C88 H88A 0.9500 . ? C91 C90 1.385(7) . ? C91 C92 1.404(7) . ? C91 H91A 0.9500 . ? C90 C92 1.366(8) 2_655 ? C90 H90A 0.9500 . ? C92 C90 1.366(8) 2_655 ? C92 H92A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Sc1 C80_4 127.6(3) . . ? O2 Sc1 O3 73.5(6) . . ? C80_4 Sc1 O3 133.5(6) . . ? O2 Sc1 C73_4 109.4(2) . . ? C80_4 Sc1 C73_4 35.0 . . ? O3 Sc1 C73_4 167.3(6) . . ? O2 Sc1 C20_4 164.3(3) . . ? C80_4 Sc1 C20_4 36.8 . . ? O3 Sc1 C20_4 115.8(6) . . ? C73_4 Sc1 C20_4 58.7 . . ? O2 Sc1 C14_4 150.5(2) . . ? C80_4 Sc1 C14_4 58.0 . . ? O3 Sc1 C14_4 126.4(6) . . ? C73_4 Sc1 C14_4 56.6 . . ? C20_4 Sc1 C14_4 34.1 . . ? O2 Sc1 C29_4 119.73(19) . . ? C80_4 Sc1 C29_4 58.4 . . ? O3 Sc1 C29_4 154.4(6) . . ? C73_4 Sc1 C29_4 34.9 . . ? C20_4 Sc1 C29_4 57.6 . . ? C14_4 Sc1 C29_4 33.3 . . ? O2 Sc1 C79_4 104.6(3) . . ? C80_4 Sc1 C79_4 34.2 . . ? O3 Sc1 C79_4 107.3(6) . . ? C73_4 Sc1 C79_4 60.1 . . ? C20_4 Sc1 C79_4 61.2 . . ? C14_4 Sc1 C79_4 90.58(6) . . ? C29_4 Sc1 C79_4 91.07(6) . . ? O2 Sc1 C75_4 78.3(2) . . ? C80_4 Sc1 C75_4 58.1 . . ? O3 Sc1 C75_4 148.2(6) . . ? C73_4 Sc1 C75_4 31.2 . . ? C20_4 Sc1 C75_4 89.07(6) . . ? C14_4 Sc1 C75_4 85.30(6) . . ? C29_4 Sc1 C75_4 55.7 . . ? C79_4 Sc1 C75_4 66.2 . . ? O2 Sc1 C18_4 155.9(2) . . ? C80_4 Sc1 C18_4 56.4 . . ? O3 Sc1 C18_4 88.2(6) . . ? C73_4 Sc1 C18_4 85.27(6) . . ? C20_4 Sc1 C18_4 27.7 . . ? C14_4 Sc1 C18_4 53.6 . . ? C29_4 Sc1 C18_4 83.34(5) . . ? C79_4 Sc1 C18_4 65.5 . . ? C75_4 Sc1 C18_4 113.90(6) . . ? O2 Sc1 Sc2 41.73(19) . . ? C80_4 Sc1 Sc2 128.89(8) . . ? O3 Sc1 Sc2 37.1(6) . . ? C73_4 Sc1 Sc2 138.81(8) . . ? C20_4 Sc1 Sc2 139.89(8) . . ? C14_4 Sc1 Sc2 163.50(8) . . ? C29_4 Sc1 Sc2 161.46(8) . . ? C79_4 Sc1 Sc2 94.71(7) . . ? C75_4 Sc1 Sc2 111.13(7) . . ? C18_4 Sc1 Sc2 115.07(7) . . ? O2 Sc1 Sc4 78.3(3) . . ? C80_4 Sc1 Sc4 148.61(8) . . ? O3 Sc1 Sc4 27.2(6) . . ? C73_4 Sc1 Sc4 163.88(8) . . ? C20_4 Sc1 Sc4 115.88(7) . . ? C14_4 Sc1 Sc4 109.65(7) . . ? C29_4 Sc1 Sc4 128.95(7) . . ? C79_4 Sc1 Sc4 132.98(7) . . ? C75_4 Sc1 Sc4 153.31(7) . . ? C18_4 Sc1 Sc4 92.59(6) . . ? Sc2 Sc1 Sc4 56.01(5) . . ? O3 Sc2 O2 85.0(7) . . ? O3 Sc2 O1 69.1(7) . . ? O2 Sc2 O1 78.4(4) . . ? O3 Sc2 C57_4 105.4(7) . . ? O2 Sc2 C57_4 151.5(3) . . ? O1 Sc2 C57_4 129.98(19) . . ? O3 Sc2 C50_4 119.8(7) . . ? O2 Sc2 C50_4 154.8(2) . . ? O1 Sc2 C50_4 104.88(17) . . ? C57_4 Sc2 C50_4 32.6 . . ? O3 Sc2 C61_4 123.4(7) . . ? O2 Sc2 C61_4 119.0(3) . . ? O1 Sc2 C61_4 157.47(17) . . ? C57_4 Sc2 C61_4 33.5 . . ? C50_4 Sc2 C61_4 53.1 . . ? O3 Sc2 C68_4 156.6(7) . . ? O2 Sc2 C68_4 105.1(3) . . ? O1 Sc2 C68_4 133.08(16) . . ? C57_4 Sc2 C68_4 56.4 . . ? C50_4 Sc2 C68_4 54.1 . . ? C61_4 Sc2 C68_4 33.4 . . ? O3 Sc2 C56_4 152.5(7) . . ? O2 Sc2 C56_4 120.4(2) . . ? O1 Sc2 C56_4 103.51(16) . . ? C57_4 Sc2 C56_4 58.0 . . ? C50_4 Sc2 C56_4 34.4 . . ? C61_4 Sc2 C56_4 56.3 . . ? C68_4 Sc2 C56_4 33.7 . . ? O3 Sc2 C63_4 101.1(7) . . ? O2 Sc2 C63_4 96.6(3) . . ? O1 Sc2 C63_4 169.16(16) . . ? C57_4 Sc2 C63_4 55.8 . . ? C50_4 Sc2 C63_4 83.77(6) . . ? C61_4 Sc2 C63_4 32.6 . . ? C68_4 Sc2 C63_4 57.4 . . ? C56_4 Sc2 C63_4 87.32(5) . . ? O3 Sc2 C58_4 74.1(7) . . ? O2 Sc2 C58_4 145.4(2) . . ? O1 Sc2 C58_4 117.30(18) . . ? C57_4 Sc2 C58_4 31.3 . . ? C50_4 Sc2 C58_4 55.5 . . ? C61_4 Sc2 C58_4 57.2 . . ? C68_4 Sc2 C58_4 86.47(6) . . ? C56_4 Sc2 C58_4 87.30(6) . . ? C63_4 Sc2 C58_4 62.1 . . ? O3 Sc2 C51_4 96.1(7) . . ? O2 Sc2 C51_4 150.3(3) . . ? O1 Sc2 C51_4 74.38(17) . . ? C57_4 Sc2 C51_4 56.4 . . ? C50_4 Sc2 C51_4 33.4 . . ? C61_4 Sc2 C51_4 85.06(6) . . ? C68_4 Sc2 C51_4 85.44(5) . . ? C56_4 Sc2 C51_4 56.7 . . ? C63_4 Sc2 C51_4 112.17(7) . . ? C58_4 Sc2 C51_4 61.1 . . ? O3 Sc2 Sc1 47.8(7) . . ? O2 Sc2 Sc1 43.92(19) . . ? O1 Sc2 Sc1 87.01(16) . . ? C57_4 Sc2 Sc1 127.28(8) . . ? C50_4 Sc2 Sc1 158.77(9) . . ? C61_4 Sc2 Sc1 115.36(8) . . ? C68_4 Sc2 Sc1 128.46(9) . . ? C56_4 Sc2 Sc1 159.60(9) . . ? C63_4 Sc2 Sc1 82.80(6) . . ? C58_4 Sc2 Sc1 103.54(7) . . ? C51_4 Sc2 Sc1 143.71(8) . . ? O1 Sc3 O2 80.2(3) . . ? O1 Sc3 C43_4 144.11(18) . . ? O2 Sc3 C43_4 135.4(2) . . ? O1 Sc3 C37_4 105.15(18) . . ? O2 Sc3 C37_4 160.3(2) . . ? C43_4 Sc3 C37_4 40.3 . . ? O1 Sc3 C42_4 161.03(18) . . ? O2 Sc3 C42_4 99.7(2) . . ? C43_4 Sc3 C42_4 37.7 . . ? C37_4 Sc3 C42_4 68.94(5) . . ? O1 Sc3 C39_4 83.47(16) . . ? O2 Sc3 C39_4 127.5(2) . . ? C43_4 Sc3 C39_4 70.92(5) . . ? C37_4 Sc3 C39_4 37.4 . . ? C42_4 Sc3 C39_4 81.61(6) . . ? O1 Sc3 C44_4 127.43(18) . . ? O2 Sc3 C44_4 84.7(2) . . ? C43_4 Sc3 C44_4 64.9 . . ? C37_4 Sc3 C44_4 77.07(6) . . ? C42_4 Sc3 C44_4 34.6 . . ? C39_4 Sc3 C44_4 67.04(5) . . ? O1 Sc3 C38_4 98.49(17) . . ? O2 Sc3 C38_4 97.6(2) . . ? C43_4 Sc3 C38_4 75.83(6) . . ? C37_4 Sc3 C38_4 63.07(5) . . ? C42_4 Sc3 C38_4 62.6 . . ? C39_4 Sc3 C38_4 36.7 . . ? C44_4 Sc3 C38_4 34.5 . . ? O1 Sc3 C33_4 86.56(17) . . ? O2 Sc3 C33_4 165.0(2) . . ? C43_4 Sc3 C33_4 58.6 . . ? C37_4 Sc3 C33_4 32.1 . . ? C42_4 Sc3 C33_4 95.04(7) . . ? C39_4 Sc3 C33_4 57.0 . . ? C44_4 Sc3 C33_4 109.14(7) . . ? C38_4 Sc3 C33_4 91.21(6) . . ? O1 Sc3 C28_4 130.85(18) . . ? O2 Sc3 C28_4 132.7(2) . . ? C43_4 Sc3 C28_4 33.4 . . ? C37_4 Sc3 C28_4 57.45(5) . . ? C42_4 Sc3 C28_4 62.34(5) . . ? C39_4 Sc3 C28_4 94.69(6) . . ? C44_4 Sc3 C28_4 95.40(6) . . ? C38_4 Sc3 C28_4 108.84(6) . . ? C33_4 Sc3 C28_4 53.8 . . ? O1 Sc3 C41_4 159.70(18) . . ? O2 Sc3 C41_4 79.6(2) . . ? C43_4 Sc3 C41_4 56.2 . . ? C37_4 Sc3 C41_4 94.73(7) . . ? C42_4 Sc3 C41_4 29.6 . . ? C39_4 Sc3 C41_4 111.11(6) . . ? C44_4 Sc3 C41_4 52.8 . . ? C38_4 Sc3 C41_4 86.7 . . ? C33_4 Sc3 C41_4 113.05(8) . . ? C28_4 Sc3 C41_4 64.05(5) . . ? O1 Sc3 Sc2 42.37(17) . . ? O2 Sc3 Sc2 41.36(19) . . ? C43_4 Sc3 Sc2 162.58(9) . . ? C37_4 Sc3 Sc2 134.27(10) . . ? C42_4 Sc3 Sc2 129.08(8) . . ? C39_4 Sc3 Sc2 98.45(8) . . ? C44_4 Sc3 Sc2 98.52(7) . . ? C38_4 Sc3 Sc2 87.43(7) . . ? C33_4 Sc3 Sc2 127.74(8) . . ? C28_4 Sc3 Sc2 163.73(8) . . ? C41_4 Sc3 Sc2 119.01(7) . . ? O3 Sc4 O1 72.7(8) . . ? O3 Sc4 C2_4 120.3(7) . . ? O1 Sc4 C2_4 155.6(2) . . ? O3 Sc4 C3_4 161.4(8) . . ? O1 Sc4 C3_4 125.80(19) . . ? C2_4 Sc4 C3_4 42.2 . . ? O3 Sc4 C1_4 98.6(7) . . ? O1 Sc4 C1_4 123.68(18) . . ? C2_4 Sc4 C1_4 38.8 . . ? C3_4 Sc4 C1_4 70.3 . . ? O3 Sc4 C47_4 157.0(8) . . ? O1 Sc4 C47_4 91.94(18) . . ? C2_4 Sc4 C47_4 68.7 . . ? C3_4 Sc4 C47_4 36.7 . . ? C1_4 Sc4 C47_4 75.4 . . ? O3 Sc4 C46_4 123.9(8) . . ? O1 Sc4 C46_4 76.83(18) . . ? C2_4 Sc4 C46_4 78.86(5) . . ? C3_4 Sc4 C46_4 65.1 . . ? C1_4 Sc4 C46_4 62.5 . . ? C47_4 Sc4 C46_4 33.6 . . ? O3 Sc4 C48_4 101.5(7) . . ? O1 Sc4 C48_4 91.78(18) . . ? C2_4 Sc4 C48_4 66.15(5) . . ? C3_4 Sc4 C48_4 77.86(5) . . ? C1_4 Sc4 C48_4 34.0 . . ? C47_4 Sc4 C48_4 61.0 . . ? C46_4 Sc4 C48_4 34.0 . . ? O3 Sc4 C4_4 97.6(8) . . ? O1 Sc4 C4_4 169.55(19) . . ? C2_4 Sc4 C4_4 33.7 . . ? C3_4 Sc4 C4_4 64.2 . . ? C1_4 Sc4 C4_4 60.4 . . ? C47_4 Sc4 C4_4 98.50(5) . . ? C46_4 Sc4 C4_4 112.44(6) . . ? C48_4 Sc4 C4_4 93.82(6) . . ? O3 Sc4 C11_4 146.1(7) . . ? O1 Sc4 C11_4 118.90(18) . . ? C2_4 Sc4 C11_4 63.4 . . ? C3_4 Sc4 C11_4 31.9 . . ? C1_4 Sc4 C11_4 99.20(5) . . ? C47_4 Sc4 C11_4 56.5 . . ? C46_4 Sc4 C11_4 89.98(6) . . ? C48_4 Sc4 C11_4 109.40(6) . . ? C4_4 Sc4 C11_4 67.3 . . ? O3 Sc4 C5_4 68.9(7) . . ? O1 Sc4 C5_4 116.80(16) . . ? C2_4 Sc4 C5_4 58.19(6) . . ? C3_4 Sc4 C5_4 97.69(7) . . ? C1_4 Sc4 C5_4 30.4 . . ? C47_4 Sc4 C5_4 105.17(7) . . ? C46_4 Sc4 C5_4 85.39(6) . . ? C48_4 Sc4 C5_4 51.5 . . ? C4_4 Sc4 C5_4 61.0 . . ? C11_4 Sc4 C5_4 121.21(6) . . ? O3 Sc4 Sc2 32.7(8) . . ? O1 Sc4 Sc2 42.20(16) . . ? C2_4 Sc4 Sc2 140.99(11) . . ? C3_4 Sc4 Sc2 162.82(8) . . ? C1_4 Sc4 Sc2 105.15(9) . . ? C47_4 Sc4 Sc2 126.54(7) . . ? C46_4 Sc4 Sc2 97.90(6) . . ? C48_4 Sc4 Sc2 89.36(7) . . ? C4_4 Sc4 Sc2 128.98(9) . . ? C11_4 Sc4 Sc2 155.37(9) . . ? C5_4 Sc4 Sc2 82.83(7) . . ? Sc3 O1 Sc4 121.3(3) . . ? Sc3 O1 Sc2 98.0(3) . . ? Sc4 O1 Sc2 97.8(2) . . ? Sc2 O2 Sc3 96.4(4) . . ? Sc2 O2 Sc1 94.4(3) . . ? Sc3 O2 Sc1 116.1(5) . . ? Sc4 O3 Sc2 116.2(13) . . ? Sc4 O3 Sc1 116.9(11) . . ? Sc2 O3 Sc1 95.1(9) . . ? Sc5 Sc5 O6 109.9(3) 6_565 6_565 ? Sc5 Sc5 O4 80.94(8) 6_565 . ? O6 Sc5 O4 93.0(4) 6_565 . ? Sc5 Sc5 O6 53.0(3) 6_565 . ? O6 Sc5 O6 57.0(5) 6_565 . ? O4 Sc5 O6 84.5(4) . . ? Sc5 Sc5 C36_5 81.28(7) 6_565 . ? O6 Sc5 C36_5 149.5(4) 6_565 . ? O4 Sc5 C36_5 117.1(3) . . ? O6 Sc5 C36_5 126.6(3) . . ? Sc5 Sc5 C37_5 81.47(7) 6_565 . ? O6 Sc5 C37_5 116.0(4) 6_565 . ? O4 Sc5 C37_5 149.9(2) . . ? O6 Sc5 C37_5 103.9(4) . . ? C36_5 Sc5 C37_5 35.6(2) . . ? Sc5 Sc5 C35_5 110.88(15) 6_565 . ? O6 Sc5 C35_5 138.1(4) 6_565 . ? O4 Sc5 C35_5 102.4(2) . . ? O6 Sc5 C35_5 161.7(4) . . ? C36_5 Sc5 C35_5 35.31(16) . . ? C37_5 Sc5 C35_5 62.0(2) . . ? Sc5 Sc5 C34_5 108.77(13) 6_565 . ? O6 Sc5 C34_5 88.3(4) 6_565 . ? O4 Sc5 C34_5 169.1(2) . . ? O6 Sc5 C34_5 105.1(3) . . ? C36_5 Sc5 C34_5 61.22(18) . . ? C37_5 Sc5 C34_5 33.40(15) . . ? C35_5 Sc5 C34_5 69.99(17) . . ? Sc5 Sc5 C31_5 142.35(12) 6_565 . ? O6 Sc5 C31_5 104.5(4) 6_565 . ? O4 Sc5 C31_5 112.4(2) . . ? O6 Sc5 C31_5 156.7(3) . . ? C36_5 Sc5 C31_5 61.17(12) . . ? C37_5 Sc5 C31_5 69.88(14) . . ? C35_5 Sc5 C31_5 33.64(17) . . ? C34_5 Sc5 C31_5 56.88(16) . . ? Sc5 Sc5 C32_5 140.86(14) 6_565 . ? O6 Sc5 C32_5 83.7(4) 6_565 . ? O4 Sc5 C32_5 136.4(2) . . ? O6 Sc5 C32_5 126.8(3) . . ? C36_5 Sc5 C32_5 71.35(13) . . ? C37_5 Sc5 C32_5 59.96(12) . . ? C35_5 Sc5 C32_5 58.34(19) . . ? C34_5 Sc5 C32_5 33.06(18) . . ? C31_5 Sc5 C32_5 30.30(18) . . ? Sc5 Sc5 C35_5 55.24(12) 6_565 6_565 ? O6 Sc5 C35_5 162.8(3) 6_565 6_565 ? O4 Sc5 C35_5 92.8(2) . 6_565 ? O6 Sc5 C35_5 107.6(3) . 6_565 ? C36_5 Sc5 C35_5 31.64(13) . 6_565 ? C37_5 Sc5 C35_5 57.05(18) . 6_565 ? C35_5 Sc5 C35_5 55.6(2) . 6_565 ? C34_5 Sc5 C35_5 89.04(15) . 6_565 ? C31_5 Sc5 C35_5 88.14(17) . 6_565 ? C32_5 Sc5 C35_5 102.93(15) . 6_565 ? Sc5 Sc5 C34_5 57.62(11) 6_565 6_565 ? O6 Sc5 C34_5 104.7(4) 6_565 6_565 ? O4 Sc5 C34_5 138.29(16) . 6_565 ? O6 Sc5 C34_5 74.8(4) . 6_565 ? C36_5 Sc5 C34_5 56.35(17) . 6_565 ? C37_5 Sc5 C34_5 29.93(14) . 6_565 ? C35_5 Sc5 C34_5 89.30(16) . 6_565 ? C34_5 Sc5 C34_5 51.1(2) . 6_565 ? C31_5 Sc5 C34_5 99.43(16) . 6_565 ? C32_5 Sc5 C34_5 83.70(18) . 6_565 ? C35_5 Sc5 C34_5 61.07(15) 6_565 6_565 ? Sc7 Sc6 O4 103.4(4) 6_565 . ? Sc7 Sc6 O5 51.2(3) 6_565 . ? O4 Sc6 O5 91.3(3) . . ? Sc7 Sc6 C29_5 128.1(3) 6_565 . ? O4 Sc6 C29_5 118.6(3) . . ? O5 Sc6 C29_5 145.1(3) . . ? Sc7 Sc6 C15_5 94.1(3) 6_565 . ? O4 Sc6 C15_5 156.2(3) . . ? O5 Sc6 C15_5 112.3(3) . . ? C29_5 Sc6 C15_5 38.4(3) . . ? Sc7 Sc6 C28_5 162.0(4) 6_565 . ? O4 Sc6 C28_5 94.5(4) . . ? O5 Sc6 C28_5 127.0(4) . . ? C29_5 Sc6 C28_5 40.3(3) . . ? C15_5 Sc6 C28_5 69.6(3) . . ? Sc7 Sc6 O5 60.8(3) 6_565 6_565 ? O4 Sc6 O5 81.2(3) . 6_565 ? O5 Sc6 O5 12.1(4) . 6_565 ? C29_5 Sc6 O5 148.9(3) . 6_565 ? C15_5 Sc6 O5 121.9(3) . 6_565 ? C28_5 Sc6 O5 120.8(3) . 6_565 ? Sc7 Sc6 C23_5 112.2(3) 6_565 . ? O4 Sc6 C23_5 100.7(3) . . ? O5 Sc6 C23_5 161.9(3) . . ? C29_5 Sc6 C23_5 35.2(2) . . ? C15_5 Sc6 C23_5 57.1(3) . . ? C28_5 Sc6 C23_5 66.0(3) . . ? O5 Sc6 C23_5 172.9(3) 6_565 . ? Sc7 Sc6 C27_5 136.2(3) 6_565 . ? O4 Sc6 C27_5 102.8(3) . . ? O5 Sc6 C27_5 93.8(3) . . ? C29_5 Sc6 C27_5 63.9(2) . . ? C15_5 Sc6 C27_5 74.1(2) . . ? C28_5 Sc6 C27_5 33.7(3) . . ? O5 Sc6 C27_5 89.5(2) 6_565 . ? C23_5 Sc6 C27_5 96.6(2) . . ? Sc7 Sc6 C14_5 84.1(3) 6_565 . ? O4 Sc6 C14_5 159.3(2) . . ? O5 Sc6 C14_5 78.2(3) . . ? C29_5 Sc6 C14_5 67.5(2) . . ? C15_5 Sc6 C14_5 37.2(2) . . ? C28_5 Sc6 C14_5 78.3(3) . . ? O5 Sc6 C14_5 85.9(3) 6_565 . ? C23_5 Sc6 C14_5 94.0(3) . . ? C27_5 Sc6 C14_5 60.8(2) . . ? Sc7 Sc6 C11_5 68.5(2) 6_565 . ? O4 Sc6 C11_5 142.4(3) . . ? O5 Sc6 C11_5 108.0(3) . . ? C29_5 Sc6 C11_5 59.7(2) . . ? C15_5 Sc6 C11_5 33.63(19) . . ? C28_5 Sc6 C11_5 98.7(3) . . ? O5 Sc6 C11_5 120.1(3) 6_565 . ? C23_5 Sc6 C11_5 54.7(2) . . ? C27_5 Sc6 C11_5 107.6(2) . . ? C14_5 Sc6 C11_5 58.3(2) . . ? Sc7 Sc6 C13_5 104.3(3) 6_565 . ? O4 Sc6 C13_5 128.0(3) . . ? O5 Sc6 C13_5 73.7(3) . . ? C29_5 Sc6 C13_5 73.6(2) . . ? C15_5 Sc6 C13_5 60.71(19) . . ? C28_5 Sc6 C13_5 61.6(3) . . ? O5 Sc6 C13_5 75.3(2) 6_565 . ? C23_5 Sc6 C13_5 108.2(2) . . ? C27_5 Sc6 C13_5 33.0(2) . . ? C14_5 Sc6 C13_5 31.88(19) . . ? C11_5 Sc6 C13_5 89.0(2) . . ? Sc6 Sc7 O5 102.5(4) 6_565 6_565 ? Sc6 Sc7 O5 96.9(3) 6_565 . ? O5 Sc7 O5 10.5(3) 6_565 . ? Sc6 Sc7 O6 139.6(3) 6_565 . ? O5 Sc7 O6 81.2(4) 6_565 . ? O5 Sc7 O6 79.6(4) . . ? Sc6 Sc7 O4 54.7(3) 6_565 . ? O5 Sc7 O4 89.8(3) 6_565 . ? O5 Sc7 O4 79.4(3) . . ? O6 Sc7 O4 85.3(4) . . ? Sc6 Sc7 C15_5 64.3(3) 6_565 6_565 ? O5 Sc7 C15_5 118.3(4) 6_565 6_565 ? O5 Sc7 C15_5 124.0(3) . 6_565 ? O6 Sc7 C15_5 148.5(3) . 6_565 ? O4 Sc7 C15_5 117.1(3) . 6_565 ? Sc6 Sc7 C11_5 91.7(2) 6_565 6_565 ? O5 Sc7 C11_5 135.8(4) 6_565 6_565 ? O5 Sc7 C11_5 145.8(3) . 6_565 ? O6 Sc7 C11_5 113.8(3) . 6_565 ? O4 Sc7 C11_5 130.9(2) . 6_565 ? C15_5 Sc7 C11_5 34.86(19) 6_565 6_565 ? Sc6 Sc7 C14_5 75.8(3) 6_565 6_565 ? O5 Sc7 C14_5 83.3(3) 6_565 6_565 ? O5 Sc7 C14_5 90.4(3) . 6_565 ? O6 Sc7 C14_5 143.8(3) . 6_565 ? O4 Sc7 C14_5 127.2(3) . 6_565 ? C15_5 Sc7 C14_5 35.5(2) 6_565 6_565 ? C11_5 Sc7 C14_5 59.8(2) 6_565 6_565 ? Sc6 Sc7 C9_5 120.7(3) 6_565 6_565 ? O5 Sc7 C9_5 117.3(3) 6_565 6_565 ? O5 Sc7 C9_5 127.5(3) . 6_565 ? O6 Sc7 C9_5 90.8(3) . 6_565 ? O4 Sc7 C9_5 151.7(2) . 6_565 ? C15_5 Sc7 C9_5 58.8(2) 6_565 6_565 ? C11_5 Sc7 C9_5 29.5(2) 6_565 6_565 ? C14_5 Sc7 C9_5 67.9(2) 6_565 6_565 ? Sc6 Sc7 C29_5 36.9(2) 6_565 6_565 ? O5 Sc7 C29_5 125.9(3) 6_565 6_565 ? O5 Sc7 C29_5 125.2(3) . 6_565 ? O6 Sc7 C29_5 151.6(3) . 6_565 ? O4 Sc7 C29_5 86.3(3) . 6_565 ? C15_5 Sc7 C29_5 31.0(2) 6_565 6_565 ? C11_5 Sc7 C29_5 54.89(19) 6_565 6_565 ? C14_5 Sc7 C29_5 58.2(2) 6_565 6_565 ? C9_5 Sc7 C29_5 83.9(2) 6_565 6_565 ? Sc6 Sc7 Sc8 143.1(2) 6_565 6_565 ? O5 Sc7 Sc8 44.3(3) 6_565 6_565 ? O5 Sc7 Sc8 47.4(2) . 6_565 ? O6 Sc7 Sc8 41.5(3) . 6_565 ? O4 Sc7 Sc8 101.9(2) . 6_565 ? C15_5 Sc7 Sc8 138.3(2) 6_565 6_565 ? C11_5 Sc7 Sc8 122.72(16) 6_565 6_565 ? C14_5 Sc7 Sc8 108.34(19) 6_565 6_565 ? C9_5 Sc7 Sc8 93.3(2) 6_565 6_565 ? C29_5 Sc7 Sc8 166.31(16) 6_565 6_565 ? Sc6 Sc7 C19_5 79.6(2) 6_565 6_565 ? O5 Sc7 C19_5 170.5(4) 6_565 6_565 ? O5 Sc7 C19_5 176.5(3) . 6_565 ? O6 Sc7 C19_5 103.4(3) . 6_565 ? O4 Sc7 C19_5 98.8(2) . 6_565 ? C15_5 Sc7 C19_5 54.1(2) 6_565 6_565 ? C11_5 Sc7 C19_5 34.7(2) 6_565 6_565 ? C14_5 Sc7 C19_5 88.3(2) 6_565 6_565 ? C9_5 Sc7 C19_5 54.9(2) 6_565 6_565 ? C29_5 Sc7 C19_5 51.42(18) 6_565 6_565 ? Sc8 Sc7 C19_5 136.06(15) 6_565 6_565 ? Sc8 Sc8 O6 114.4(3) 6_565 6_565 ? Sc8 Sc8 O5 90.7(3) 6_565 . ? O6 Sc8 O5 82.7(5) 6_565 . ? Sc8 Sc8 O5 73.9(3) 6_565 6_565 ? O6 Sc8 O5 89.9(4) 6_565 6_565 ? O5 Sc8 O5 16.8(5) . 6_565 ? Sc8 Sc8 O6 52.0(3) 6_565 . ? O6 Sc8 O6 62.3(6) 6_565 . ? O5 Sc8 O6 84.3(4) . . ? O5 Sc8 O6 74.2(4) 6_565 . ? Sc8 Sc8 C5_5 82.60(8) 6_565 . ? O6 Sc8 C5_5 134.8(5) 6_565 . ? O5 Sc8 C5_5 141.1(4) . . ? O5 Sc8 C5_5 135.2(4) 6_565 . ? O6 Sc8 C5_5 119.0(3) . . ? Sc8 Sc8 C7_5 83.04(7) 6_565 . ? O6 Sc8 C7_5 162.3(4) 6_565 . ? O5 Sc8 C7_5 100.7(4) . . ? O5 Sc8 C7_5 98.3(3) 6_565 . ? O6 Sc8 C7_5 135.0(3) . . ? C5_5 Sc8 C7_5 40.5(4) . . ? Sc8 Sc8 C1_5 114.45(17) 6_565 . ? O6 Sc8 C1_5 97.5(4) 6_565 . ? O5 Sc8 C1_5 151.6(3) . . ? O5 Sc8 C1_5 164.8(3) 6_565 . ? O6 Sc8 C1_5 121.0(4) . . ? C5_5 Sc8 C1_5 40.0(2) . . ? C7_5 Sc8 C1_5 71.2(3) . . ? Sc8 Sc8 C2_5 148.3(2) 6_565 . ? O6 Sc8 C2_5 83.8(3) 6_565 . ? O5 Sc8 C2_5 118.3(4) . . ? O5 Sc8 C2_5 134.6(4) 6_565 . ? O6 Sc8 C2_5 137.2(4) . . ? C5_5 Sc8 C2_5 66.9(2) . . ? C7_5 Sc8 C2_5 79.32(17) . . ? C1_5 Sc8 C2_5 34.5(3) . . ? Sc8 Sc8 C6_5 113.20(15) 6_565 . ? O6 Sc8 C6_5 129.9(4) 6_565 . ? O5 Sc8 C6_5 81.8(3) . . ? O5 Sc8 C6_5 88.7(3) 6_565 . ? O6 Sc8 C6_5 159.7(4) . . ? C5_5 Sc8 C6_5 66.2(3) . . ? C7_5 Sc8 C6_5 35.60(19) . . ? C1_5 Sc8 C6_5 76.3(2) . . ? C2_5 Sc8 C6_5 63.0(2) . . ? Sc8 Sc8 C1_5 54.23(15) 6_565 6_565 ? O6 Sc8 C1_5 120.7(4) 6_565 6_565 ? O5 Sc8 C1_5 142.7(3) . 6_565 ? O5 Sc8 C1_5 126.5(3) 6_565 6_565 ? O6 Sc8 C1_5 82.7(3) . 6_565 ? C5_5 Sc8 C1_5 36.4(2) . 6_565 ? C7_5 Sc8 C1_5 66.2(2) . 6_565 ? C1_5 Sc8 C1_5 60.2(3) . 6_565 ? C2_5 Sc8 C1_5 94.4(3) . 6_565 ? C6_5 Sc8 C1_5 99.5(2) . 6_565 ? Sc8 Sc8 C4_5 146.17(14) 6_565 . ? O6 Sc8 C4_5 99.3(4) 6_565 . ? O5 Sc8 C4_5 90.1(3) . . ? O5 Sc8 C4_5 104.0(3) 6_565 . ? O6 Sc8 C4_5 161.3(3) . . ? C5_5 Sc8 C4_5 75.8(2) . . ? C7_5 Sc8 C4_5 63.62(15) . . ? C1_5 Sc8 C4_5 61.7(2) . . ? C2_5 Sc8 C4_5 34.3(2) . . ? C6_5 Sc8 C4_5 33.76(18) . . ? C1_5 Sc8 C4_5 111.71(19) 6_565 . ? Sc6 O4 Sc6 87.5(3) 6_565 . ? Sc6 O4 Sc5 101.2(3) 6_565 6_565 ? Sc6 O4 Sc5 114.3(4) . 6_565 ? Sc6 O4 Sc5 114.3(4) 6_565 . ? Sc6 O4 Sc5 101.2(3) . . ? Sc5 O4 Sc5 18.11(16) 6_565 . ? Sc6 O4 Sc7 87.7(3) 6_565 6_565 ? Sc6 O4 Sc7 21.91(11) . 6_565 ? Sc5 O4 Sc7 92.8(4) 6_565 6_565 ? Sc5 O4 Sc7 81.2(3) . 6_565 ? Sc6 O4 Sc7 21.91(11) 6_565 . ? Sc6 O4 Sc7 87.7(3) . . ? Sc5 O4 Sc7 81.2(3) 6_565 . ? Sc5 O4 Sc7 92.8(4) . . ? Sc7 O4 Sc7 79.8(3) 6_565 . ? O5 O5 Sc7 140.1(3) 6_565 6_565 ? O5 O5 Sc8 89.3(3) 6_565 . ? Sc7 O5 Sc8 101.1(4) 6_565 . ? O5 O5 Sc6 122.7(2) 6_565 . ? Sc7 O5 Sc6 26.33(17) 6_565 . ? Sc8 O5 Sc6 125.7(5) . . ? O5 O5 Sc8 73.9(2) 6_565 6_565 ? Sc7 O5 Sc8 112.9(5) 6_565 6_565 ? Sc8 O5 Sc8 15.48(17) . 6_565 ? Sc6 O5 Sc8 134.8(5) . 6_565 ? O5 O5 Sc7 29.4(3) 6_565 . ? Sc7 O5 Sc7 110.7(5) 6_565 . ? Sc8 O5 Sc7 97.5(4) . . ? Sc6 O5 Sc7 95.8(4) . . ? Sc8 O5 Sc7 83.8(3) 6_565 . ? O5 O5 Sc6 45.3(2) 6_565 6_565 ? Sc7 O5 Sc6 97.7(4) 6_565 6_565 ? Sc8 O5 Sc6 118.6(4) . 6_565 ? Sc6 O5 Sc6 77.4(3) . 6_565 ? Sc8 O5 Sc6 105.8(4) 6_565 6_565 ? Sc7 O5 Sc6 22.36(12) . 6_565 ? Sc8 O6 Sc5 134.4(6) 6_565 6_565 ? Sc8 O6 Sc8 13.58(16) 6_565 . ? Sc5 O6 Sc8 121.2(5) 6_565 . ? Sc8 O6 Sc7 86.0(6) 6_565 . ? Sc5 O6 Sc7 93.7(4) 6_565 . ? Sc8 O6 Sc7 89.8(5) . . ? Sc8 O6 Sc5 117.7(5) 6_565 . ? Sc5 O6 Sc5 17.13(16) 6_565 . ? Sc8 O6 Sc5 104.3(4) . . ? Sc7 O6 Sc5 97.2(4) . . ? Sc12 Sc9 O9 130.5(8) . . ? Sc12 Sc9 O7 51.9(6) . . ? O9 Sc9 O7 78.7(6) . . ? Sc12 Sc9 Sc1B 92.1(6) . . ? O9 Sc9 Sc1B 40.3(5) . . ? O7 Sc9 Sc1B 41.4(4) . . ? Sc12 Sc9 Sc1C 81.4(6) . . ? O9 Sc9 Sc1C 50.6(5) . . ? O7 Sc9 Sc1C 30.9(4) . . ? Sc1B Sc9 Sc1C 10.7(2) . . ? Sc12 Sc9 Sc1A 60.0(6) . . ? O9 Sc9 Sc1A 87.6(6) . . ? O7 Sc9 Sc1A 48.7(4) . . ? Sc1B Sc9 Sc1A 73.6(3) . . ? Sc1C Sc9 Sc1A 67.8(3) . . ? Sc1D Sc1A O8 32.3(5) . . ? Sc1D Sc1A O7 56.3(6) . . ? O8 Sc1A O7 63.1(6) . . ? Sc1D Sc1A Sc12 103.5(7) . . ? O8 Sc1A Sc12 103.1(6) . . ? O7 Sc1A Sc12 47.3(5) . . ? Sc1D Sc1A Sc9 106.9(7) . . ? O8 Sc1A Sc9 96.6(6) . . ? O7 Sc1A Sc9 53.2(5) . . ? Sc12 Sc1A Sc9 17.6(2) . . ? Sc1D Sc1A Sc1C 54.6(5) . . ? O8 Sc1A Sc1C 47.2(4) . . ? O7 Sc1A Sc1C 23.2(4) . . ? Sc12 Sc1A Sc1C 56.1(3) . . ? Sc9 Sc1A Sc1C 53.3(3) . . ? Sc1D Sc1A Sc1B 60.0(5) . . ? O8 Sc1A Sc1B 47.5(4) . . ? O7 Sc1A Sc1B 30.2(4) . . ? Sc12 Sc1A Sc1B 55.8(3) . . ? Sc9 Sc1A Sc1B 50.1(3) . . ? Sc1C Sc1A Sc1B 8.16(17) . . ? Sc1C Sc1B O9 132.6(15) . . ? Sc1C Sc1B O7 31.0(12) . . ? O9 Sc1B O7 101.6(7) . . ? Sc1C Sc1B O8 64.4(13) . . ? O9 Sc1B O8 97.5(7) . . ? O7 Sc1B O8 60.9(5) . . ? Sc1C Sc1B Sc9 89.6(13) . . ? O9 Sc1B Sc9 45.8(5) . . ? O7 Sc1B Sc9 60.3(5) . . ? O8 Sc1B Sc9 93.1(4) . . ? Sc1C Sc1B Sc12 71.3(13) . . ? O9 Sc1B Sc12 63.6(5) . . ? O7 Sc1B Sc12 42.5(5) . . ? O8 Sc1B Sc12 85.7(4) . . ? Sc9 Sc1B Sc12 18.35(18) . . ? Sc1C Sc1B Sc1D 46.5(12) . . ? O9 Sc1B Sc1D 101.1(6) . . ? O7 Sc1B Sc1D 38.4(5) . . ? O8 Sc1B Sc1D 22.5(3) . . ? Sc9 Sc1B Sc1D 80.3(3) . . ? Sc12 Sc1B Sc1D 68.4(3) . . ? Sc1C Sc1B Sc1A 61.9(12) . . ? O9 Sc1B Sc1A 77.2(6) . . ? O7 Sc1B Sc1A 38.3(5) . . ? O8 Sc1B Sc1A 37.7(4) . . ? Sc9 Sc1B Sc1A 56.3(3) . . ? Sc12 Sc1B Sc1A 48.2(3) . . ? Sc1D Sc1B Sc1A 25.7(3) . . ? Sc1B Sc1C O7 138.2(16) . . ? Sc1B Sc1C O9 37.2(12) . . ? O7 Sc1C O9 101.0(8) . . ? Sc1B Sc1C O8 104.2(14) . . ? O7 Sc1C O8 69.9(7) . . ? O9 Sc1C O8 93.0(6) . . ? Sc1B Sc1C Sc1D 125.3(14) . . ? O7 Sc1C Sc1D 44.5(6) . . ? O9 Sc1C Sc1D 102.0(5) . . ? O8 Sc1C Sc1D 26.0(4) . . ? Sc1B Sc1C Sc9 79.6(13) . . ? O7 Sc1C Sc9 60.7(6) . . ? O9 Sc1C Sc9 44.7(4) . . ? O8 Sc1C Sc9 96.0(5) . . ? Sc1D Sc1C Sc9 85.6(3) . . ? Sc1B Sc1C Sc12 98.6(14) . . ? O7 Sc1C Sc12 42.7(6) . . ? O9 Sc1C Sc12 63.3(5) . . ? O8 Sc1C Sc12 92.0(5) . . ? Sc1D Sc1C Sc12 75.0(3) . . ? Sc9 Sc1C Sc12 18.97(18) . . ? Sc1B Sc1C Sc1A 110.0(13) . . ? O7 Sc1C Sc1A 38.8(6) . . ? O9 Sc1C Sc1A 78.4(5) . . ? O8 Sc1C Sc1A 40.8(4) . . ? Sc1D Sc1C Sc1A 27.3(3) . . ? Sc9 Sc1C Sc1A 58.9(3) . . ? Sc12 Sc1C Sc1A 51.4(3) . . ? O8 Sc1D Sc1A 104.4(10) . . ? O8 Sc1D O7 93.9(9) . . ? Sc1A Sc1D O7 83.3(7) . . ? O8 Sc1D Sc1C 63.0(7) . . ? Sc1A Sc1D Sc1C 98.1(6) . . ? O7 Sc1D Sc1C 31.7(4) . . ? O8 Sc1D Sc1B 56.9(7) . . ? Sc1A Sc1D Sc1B 94.3(6) . . ? O7 Sc1D Sc1B 37.0(4) . . ? Sc1C Sc1D Sc1B 8.2(2) . . ? O8 Sc1D Sc12 101.5(8) . . ? Sc1A Sc1D Sc12 50.6(6) . . ? O7 Sc1D Sc12 32.8(4) . . ? Sc1C Sc1D Sc12 54.6(3) . . ? Sc1B Sc1D Sc12 55.0(2) . . ? Sc9 Sc12 O7 106.9(8) . . ? Sc9 Sc12 Sc1A 102.4(7) . . ? O7 Sc12 Sc1A 57.1(5) . . ? Sc9 Sc12 Sc1C 79.6(6) . . ? O7 Sc12 Sc1C 29.1(4) . . ? Sc1A Sc12 Sc1C 72.5(4) . . ? Sc9 Sc12 Sc1B 69.6(6) . . ? O7 Sc12 Sc1B 38.8(4) . . ? Sc1A Sc12 Sc1B 75.9(4) . . ? Sc1C Sc12 Sc1B 10.1(2) . . ? Sc9 Sc12 Sc1D 106.9(6) . . ? O7 Sc12 Sc1D 31.2(4) . . ? Sc1A Sc12 Sc1D 25.9(3) . . ? Sc1C Sc12 Sc1D 50.4(3) . . ? Sc1B Sc12 Sc1D 56.6(2) . . ? Sc1C O7 Sc1B 10.7(4) . . ? Sc1C O7 Sc1D 103.7(8) . . ? Sc1B O7 Sc1D 104.6(7) . . ? Sc1C O7 Sc12 108.2(9) . . ? Sc1B O7 Sc12 98.7(7) . . ? Sc1D O7 Sc12 116.0(7) . . ? Sc1C O7 Sc1A 118.0(8) . . ? Sc1B O7 Sc1A 111.5(7) . . ? Sc1D O7 Sc1A 40.4(5) . . ? Sc12 O7 Sc1A 75.6(6) . . ? Sc1C O7 Sc9 88.3(7) . . ? Sc1B O7 Sc9 78.3(6) . . ? Sc1D O7 Sc9 115.9(6) . . ? Sc12 O7 Sc9 21.2(3) . . ? Sc1A O7 Sc9 78.1(6) . . ? Sc1D O8 Sc1A 43.4(7) . . ? Sc1D O8 Sc1C 91.0(8) . . ? Sc1A O8 Sc1C 92.0(6) . . ? Sc1D O8 Sc1B 100.6(9) . . ? Sc1A O8 Sc1B 94.8(6) . . ? Sc1C O8 Sc1B 11.4(2) . . ? Sc1B O9 Sc9 93.9(7) . . ? Sc1B O9 Sc1C 10.1(3) . . ? Sc9 O9 Sc1C 84.7(6) . . ? N1 Ni1 N3 177.47(5) . . ? N1 Ni1 N2 89.94(2) . 6_565 ? N3 Ni1 N2 90.00(3) . 6_565 ? N1 Ni1 N2 89.94(3) . . ? N3 Ni1 N2 90.00(2) . . ? N2 Ni1 N2 177.53(5) 6_565 . ? C6 N1 C6 104.04(12) 6_565 . ? C6 N1 Ni1 127.94(6) 6_565 . ? C6 N1 Ni1 127.94(6) . . ? C1 N2 C4 104.21(9) . . ? C1 N2 Ni1 127.92(7) . . ? C4 N2 Ni1 127.84(7) . . ? C9 N3 C9 104.15(12) 6_565 . ? C9 N3 Ni1 127.87(6) 6_565 . ? C9 N3 Ni1 127.87(6) . . ? N2 C1 C8 125.00(10) . . ? N2 C1 C2 111.69(10) . . ? C8 C1 C2 123.29(10) . . ? C3 C2 C1 106.16(10) . . ? C3 C2 C11 128.98(11) . . ? C1 C2 C11 124.79(12) . . ? C2 C3 C4 106.29(10) . . ? C2 C3 C13 129.12(11) . . ? C4 C3 C13 124.55(11) . . ? N2 C4 C5 125.09(10) . . ? N2 C4 C3 111.65(10) . . ? C5 C4 C3 123.23(10) . . ? C6 C5 C4 123.98(10) . . ? C6 C5 H5 118.0 . . ? C4 C5 H5 118.0 . . ? C5 C6 N1 125.17(10) . . ? C5 C6 C7 123.22(10) . . ? N1 C6 C7 111.59(10) . . ? C7 C7 C6 106.39(7) 6_565 . ? C7 C7 C15 128.75(8) 6_565 . ? C6 C7 C15 124.69(12) . . ? C9 C8 C1 123.79(10) . . ? C9 C8 H8 118.1 . . ? C1 C8 H8 118.1 . . ? N3 C9 C8 125.34(10) . . ? N3 C9 C10 111.71(10) . . ? C8 C9 C10 122.92(10) . . ? C10 C10 C9 106.20(7) 6_565 . ? C10 C10 C17 128.78(8) 6_565 . ? C9 C10 C17 124.87(12) . . ? C2 C11 C12 113.02(14) . . ? C2 C11 H11A 109.0 . . ? C12 C11 H11A 109.0 . . ? C2 C11 H11B 109.0 . . ? C12 C11 H11B 109.0 . . ? H11A C11 H11B 107.8 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C3 C13 C14 113.01(13) . . ? C3 C13 H13A 109.0 . . ? C14 C13 H13A 109.0 . . ? C3 C13 H13B 109.0 . . ? C14 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C7 C15 C16 111.86(12) . . ? C7 C15 H15A 109.2 . . ? C16 C15 H15A 109.2 . . ? C7 C15 H15B 109.2 . . ? C16 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C10 C17 C18 112.64(13) . . ? C10 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C10 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C48_4 C1_4 C2_4 122.5 . . ? C48_4 C1_4 C5_4 110.0 . . ? C2_4 C1_4 C5_4 117.8 . . ? C48_4 C1_4 Sc4 81.5 . . ? C2_4 C1_4 Sc4 62.6 . . ? C5_4 C1_4 Sc4 98.00(5) . . ? C4_4 C2_4 C1_4 116.2 . . ? C4_4 C2_4 C3_4 117.9 . . ? C1_4 C2_4 C3_4 117.3 . . ? C4_4 C2_4 Sc4 91.99(5) . . ? C1_4 C2_4 Sc4 78.59(6) . . ? C3_4 C2_4 Sc4 70.53(6) . . ? C11_4 C3_4 C47_4 114.5 . . ? C11_4 C3_4 C2_4 119.6 . . ? C47_4 C3_4 C2_4 117.3 . . ? C11_4 C3_4 Sc4 93.71(6) . . ? C47_4 C3_4 Sc4 80.51(5) . . ? C2_4 C3_4 Sc4 67.25(6) . . ? C2_4 C4_4 C9_4 118.3 . . ? C2_4 C4_4 C8_4 125.9 . . ? C9_4 C4_4 C8_4 108.7 . . ? C2_4 C4_4 Sc4 54.4 . . ? C9_4 C4_4 Sc4 88.65(5) . . ? C8_4 C4_4 Sc4 104.4 . . ? C7_4 C5_4 C59_4 124.9 . . ? C7_4 C5_4 C1_4 124.8 . . ? C59_4 C5_4 C1_4 104.1 . . ? C7_4 C5_4 Sc4 97.0 . . ? C59_4 C5_4 Sc4 94.6 . . ? C1_4 C5_4 Sc4 51.6 . . ? C60_4 C6_4 C7_4 121.5 . . ? C60_4 C6_4 C17_4 104.9 . . ? C7_4 C6_4 C17_4 121.3 . . ? C5_4 C7_4 C8_4 116.7 . . ? C5_4 C7_4 C6_4 114.3 . . ? C8_4 C7_4 C6_4 117.5 . . ? C7_4 C8_4 C4_4 118.2 . . ? C7_4 C8_4 C19_4 121.9 . . ? C4_4 C8_4 C19_4 106.4 . . ? C4_4 C9_4 C10_4 122.3 . . ? C4_4 C9_4 C13_4 107.7 . . ? C10_4 C9_4 C13_4 123.4 . . ? C11_4 C10_4 C9_4 117.6 . . ? C11_4 C10_4 C12_4 118.0 . . ? C9_4 C10_4 C12_4 117.9 . . ? C10_4 C11_4 C3_4 124.0 . . ? C10_4 C11_4 C23_4 120.4 . . ? C3_4 C11_4 C23_4 106.0 . . ? C10_4 C11_4 Sc4 90.5 . . ? C3_4 C11_4 Sc4 54.4 . . ? C23_4 C11_4 Sc4 94.3 . . ? C21_4 C12_4 C16_4 113.5 . . ? C21_4 C12_4 C10_4 123.3 . . ? C16_4 C12_4 C10_4 115.1 . . ? C19_4 C13_4 C15_4 124.8 . . ? C19_4 C13_4 C9_4 110.3 . . ? C15_4 C13_4 C9_4 117.9 . . ? C20_4 C14_4 C15_4 120.3 . . ? C20_4 C14_4 C29_4 109.8 . . ? C15_4 C14_4 C29_4 119.4 . . ? C20_4 C14_4 Sc1 66.8 . . ? C15_4 C14_4 Sc1 95.49(5) . . ? C29_4 C14_4 Sc1 74.2 . . ? C16_4 C15_4 C13_4 118.3 . . ? C16_4 C15_4 C14_4 119.0 . . ? C13_4 C15_4 C14_4 116.1 . . ? C15_4 C16_4 C12_4 127.1 . . ? C15_4 C16_4 C31_4 126.3 . . ? C12_4 C16_4 C31_4 100.0 . . ? C77_4 C17_4 C6_4 107.9 . . ? C77_4 C17_4 C18_4 112.4 . . ? C6_4 C17_4 C18_4 124.9 . . ? C20_4 C18_4 C19_4 121.5 . . ? C20_4 C18_4 C17_4 121.9 . . ? C19_4 C18_4 C17_4 108.9 . . ? C20_4 C18_4 Sc1 56.9 . . ? C19_4 C18_4 Sc1 98.9 . . ? C17_4 C18_4 Sc1 90.1 . . ? C13_4 C19_4 C8_4 106.9 . . ? C13_4 C19_4 C18_4 114.0 . . ? C8_4 C19_4 C18_4 124.5 . . ? C18_4 C20_4 C14_4 122.7 . . ? C18_4 C20_4 C80_4 123.4 . . ? C14_4 C20_4 C80_4 106.4 . . ? C18_4 C20_4 Sc1 95.4 . . ? C14_4 C20_4 Sc1 79.0 . . ? C80_4 C20_4 Sc1 66.6 . . ? C25_4 C21_4 C12_4 106.7 . . ? C25_4 C21_4 C22_4 121.2 . . ? C12_4 C21_4 C22_4 119.0 . . ? C23_4 C22_4 C24_4 116.5 . . ? C23_4 C22_4 C21_4 116.3 . . ? C24_4 C22_4 C21_4 115.7 . . ? C22_4 C23_4 C35_4 123.5 . . ? C22_4 C23_4 C11_4 122.7 . . ? C35_4 C23_4 C11_4 106.1 . . ? C22_4 C24_4 C28_4 123.3 . . ? C22_4 C24_4 C33_4 119.7 . . ? C28_4 C24_4 C33_4 105.0 . . ? C31_4 C25_4 C21_4 107.5 . . ? C31_4 C25_4 C27_4 118.0 . . ? C21_4 C25_4 C27_4 122.8 . . ? C41_4 C26_4 C27_4 127.0 . . ? C41_4 C26_4 C32_4 106.4 . . ? C27_4 C26_4 C32_4 120.0 . . ? C25_4 C27_4 C28_4 116.1 . . ? C25_4 C27_4 C26_4 119.1 . . ? C28_4 C27_4 C26_4 112.4 . . ? C24_4 C28_4 C27_4 120.8 . . ? C24_4 C28_4 C43_4 109.4 . . ? C27_4 C28_4 C43_4 118.9 . . ? C24_4 C28_4 Sc3 86.3 . . ? C27_4 C28_4 Sc3 96.8 . . ? C43_4 C28_4 Sc3 52.4 . . ? C30_4 C29_4 C14_4 121.9 . . ? C30_4 C29_4 C73_4 123.6 . . ? C14_4 C29_4 C73_4 104.4 . . ? C30_4 C29_4 Sc1 97.91(5) . . ? C14_4 C29_4 Sc1 72.5 . . ? C73_4 C29_4 Sc1 65.4 . . ? C29_4 C30_4 C32_4 117.5 . . ? C29_4 C30_4 C31_4 121.8 . . ? C32_4 C30_4 C31_4 113.7 . . ? C25_4 C31_4 C30_4 126.4 . . ? C25_4 C31_4 C16_4 112.1 . . ? C30_4 C31_4 C16_4 111.2 . . ? C30_4 C32_4 C76_4 122.0 . . ? C30_4 C32_4 C26_4 122.6 . . ? C76_4 C32_4 C26_4 106.6 . . ? C37_4 C33_4 C34_4 125.1 . . ? C37_4 C33_4 C24_4 107.9 . . ? C34_4 C33_4 C24_4 119.9 . . ? C37_4 C33_4 Sc3 54.5 . . ? C34_4 C33_4 Sc3 101.0 . . ? C24_4 C33_4 Sc3 86.76(5) . . ? C35_4 C34_4 C33_4 119.0 . . ? C35_4 C34_4 C36_4 118.7 . . ? C33_4 C34_4 C36_4 114.9 . . ? C34_4 C35_4 C23_4 121.1 . . ? C34_4 C35_4 C47_4 119.9 . . ? C23_4 C35_4 C47_4 109.3 . . ? C34_4 C36_4 C45_4 121.0 . . ? C34_4 C36_4 C40_4 120.4 . . ? C45_4 C36_4 C40_4 109.0 . . ? C33_4 C37_4 C43_4 111.1 . . ? C33_4 C37_4 C39_4 113.7 . . ? C43_4 C37_4 C39_4 128.4 . . ? C33_4 C37_4 Sc3 93.37(5) . . ? C43_4 C37_4 Sc3 69.42(6) . . ? C39_4 C37_4 Sc3 83.60(7) . . ? C53_4 C38_4 C44_4 107.6 . . ? C53_4 C38_4 C39_4 120.1 . . ? C44_4 C38_4 C39_4 123.6 . . ? C53_4 C38_4 Sc3 110.4 . . ? C44_4 C38_4 Sc3 69.4 . . ? C39_4 C38_4 Sc3 67.3 . . ? C40_4 C39_4 C37_4 123.4 . . ? C40_4 C39_4 C38_4 120.3 . . ? C37_4 C39_4 C38_4 107.4 . . ? C40_4 C39_4 Sc3 103.6 . . ? C37_4 C39_4 Sc3 59.01(5) . . ? C38_4 C39_4 Sc3 76.1 . . ? C39_4 C40_4 C36_4 122.2 . . ? C39_4 C40_4 C55_4 121.8 . . ? C36_4 C40_4 C55_4 108.3 . . ? C42_4 C41_4 C26_4 119.3 . . ? C42_4 C41_4 C69_4 124.3 . . ? C26_4 C41_4 C69_4 107.7 . . ? C42_4 C41_4 Sc3 53.0 . . ? C26_4 C41_4 Sc3 89.00(5) . . ? C69_4 C41_4 Sc3 103.20(5) . . ? C41_4 C42_4 C43_4 116.5 . . ? C41_4 C42_4 C44_4 114.0 . . ? C43_4 C42_4 C44_4 122.1 . . ? C41_4 C42_4 Sc3 97.42(5) . . ? C43_4 C42_4 Sc3 65.59(5) . . ? C44_4 C42_4 Sc3 81.92(6) . . ? C42_4 C43_4 C37_4 119.3 . . ? C42_4 C43_4 C28_4 125.7 . . ? C37_4 C43_4 C28_4 106.5 . . ? C42_4 C43_4 Sc3 76.7 . . ? C37_4 C43_4 Sc3 70.27(5) . . ? C28_4 C43_4 Sc3 94.15(6) . . ? C72_4 C44_4 C42_4 125.5 . . ? C72_4 C44_4 C38_4 109.2 . . ? C42_4 C44_4 C38_4 118.6 . . ? C72_4 C44_4 Sc3 107.7 . . ? C42_4 C44_4 Sc3 63.45(5) . . ? C38_4 C44_4 Sc3 76.1 . . ? C46_4 C45_4 C36_4 121.1 . . ? C46_4 C45_4 C49_4 121.0 . . ? C36_4 C45_4 C49_4 107.7 . . ? C45_4 C46_4 C47_4 118.6 . . ? C45_4 C46_4 C48_4 117.1 . . ? C47_4 C46_4 C48_4 118.2 . . ? C45_4 C46_4 Sc4 107.1 . . ? C47_4 C46_4 Sc4 67.1 . . ? C48_4 C46_4 Sc4 72.99(6) . . ? C46_4 C47_4 C3_4 124.7 . . ? C46_4 C47_4 C35_4 120.4 . . ? C3_4 C47_4 C35_4 104.0 . . ? C46_4 C47_4 Sc4 79.31(5) . . ? C3_4 C47_4 Sc4 62.8 . . ? C35_4 C47_4 Sc4 97.53(6) . . ? C1_4 C48_4 C52_4 108.7 . . ? C1_4 C48_4 C46_4 119.6 . . ? C52_4 C48_4 C46_4 121.1 . . ? C1_4 C48_4 Sc4 64.5 . . ? C52_4 C48_4 Sc4 102.3 . . ? C46_4 C48_4 Sc4 72.97(5) . . ? C51_4 C49_4 C55_4 124.7 . . ? C51_4 C49_4 C45_4 119.4 . . ? C55_4 C49_4 C45_4 106.7 . . ? C57_4 C50_4 C56_4 117.2 . . ? C57_4 C50_4 C51_4 119.4 . . ? C56_4 C50_4 C51_4 116.5 . . ? C57_4 C50_4 Sc2 72.04(5) . . ? C56_4 C50_4 Sc2 80.50(5) . . ? C51_4 C50_4 Sc2 91.30(5) . . ? C52_4 C51_4 C49_4 119.7 . . ? C52_4 C51_4 C50_4 116.5 . . ? C49_4 C51_4 C50_4 115.5 . . ? C52_4 C51_4 Sc2 92.8 . . ? C49_4 C51_4 Sc2 92.6 . . ? C50_4 C51_4 Sc2 55.3 . . ? C51_4 C52_4 C48_4 121.4 . . ? C51_4 C52_4 C59_4 122.9 . . ? C48_4 C52_4 C59_4 107.1 . . ? C38_4 C53_4 C65_4 108.5 . . ? C38_4 C53_4 C54_4 119.0 . . ? C65_4 C53_4 C54_4 120.9 . . ? C56_4 C54_4 C55_4 119.4 . . ? C56_4 C54_4 C53_4 115.6 . . ? C55_4 C54_4 C53_4 113.8 . . ? C49_4 C55_4 C40_4 108.3 . . ? C49_4 C55_4 C54_4 119.2 . . ? C40_4 C55_4 C54_4 124.8 . . ? C54_4 C56_4 C50_4 123.8 . . ? C54_4 C56_4 C68_4 125.3 . . ? C50_4 C56_4 C68_4 97.9 . . ? C54_4 C56_4 Sc2 94.1 . . ? C50_4 C56_4 Sc2 65.06(5) . . ? C68_4 C56_4 Sc2 71.5 . . ? C50_4 C57_4 C61_4 104.9 . . ? C50_4 C57_4 C58_4 122.9 . . ? C61_4 C57_4 C58_4 126.1 . . ? C50_4 C57_4 Sc2 75.4 . . ? C61_4 C57_4 Sc2 74.91(5) . . ? C58_4 C57_4 Sc2 93.1 . . ? C59_4 C58_4 C60_4 116.2 . . ? C59_4 C58_4 C57_4 119.5 . . ? C60_4 C58_4 C57_4 117.4 . . ? C59_4 C58_4 Sc2 95.2 . . ? C60_4 C58_4 Sc2 93.9 . . ? C57_4 C58_4 Sc2 55.7 . . ? C58_4 C59_4 C52_4 118.7 . . ? C58_4 C59_4 C5_4 120.1 . . ? C52_4 C59_4 C5_4 110.0 . . ? C64_4 C60_4 C6_4 113.1 . . ? C64_4 C60_4 C58_4 116.0 . . ? C6_4 C60_4 C58_4 122.4 . . ? C57_4 C61_4 C68_4 112.4 . . ? C57_4 C61_4 C63_4 116.4 . . ? C68_4 C61_4 C63_4 123.0 . . ? C57_4 C61_4 Sc2 71.60(6) . . ? C68_4 C61_4 Sc2 79.6 . . ? C63_4 C61_4 Sc2 89.4 . . ? C78_4 C62_4 C63_4 120.8 . . ? C78_4 C62_4 C66_4 108.2 . . ? C63_4 C62_4 C66_4 120.4 . . ? C64_4 C63_4 C62_4 119.1 . . ? C64_4 C63_4 C61_4 117.4 . . ? C62_4 C63_4 C61_4 116.5 . . ? C64_4 C63_4 Sc2 91.5 . . ? C62_4 C63_4 Sc2 94.0 . . ? C61_4 C63_4 Sc2 58.0 . . ? C63_4 C64_4 C60_4 126.5 . . ? C63_4 C64_4 C77_4 122.3 . . ? C60_4 C64_4 C77_4 104.8 . . ? C72_4 C65_4 C53_4 104.7 . . ? C72_4 C65_4 C67_4 118.9 . . ? C53_4 C65_4 C67_4 121.6 . . ? C67_4 C66_4 C70_4 124.6 . . ? C67_4 C66_4 C62_4 121.7 . . ? C70_4 C66_4 C62_4 107.1 . . ? C66_4 C67_4 C68_4 119.3 . . ? C66_4 C67_4 C65_4 114.5 . . ? C68_4 C67_4 C65_4 113.2 . . ? C61_4 C68_4 C56_4 107.6 . . ? C61_4 C68_4 C67_4 118.6 . . ? C56_4 C68_4 C67_4 123.1 . . ? C61_4 C68_4 Sc2 67.0 . . ? C56_4 C68_4 Sc2 74.8 . . ? C67_4 C68_4 Sc2 93.76(5) . . ? C76_4 C69_4 C71_4 122.4 . . ? C76_4 C69_4 C41_4 110.2 . . ? C71_4 C69_4 C41_4 118.2 . . ? C71_4 C70_4 C74_4 121.8 . . ? C71_4 C70_4 C66_4 122.5 . . ? C74_4 C70_4 C66_4 107.6 . . ? C70_4 C71_4 C72_4 117.0 . . ? C70_4 C71_4 C69_4 116.4 . . ? C72_4 C71_4 C69_4 117.9 . . ? C44_4 C72_4 C71_4 119.9 . . ? C44_4 C72_4 C65_4 110.0 . . ? C71_4 C72_4 C65_4 122.1 . . ? C80_4 C73_4 C75_4 122.6 . . ? C80_4 C73_4 C29_4 110.0 . . ? C75_4 C73_4 C29_4 117.2 . . ? C80_4 C73_4 Sc1 67.6 . . ? C75_4 C73_4 Sc1 90.3 . . ? C29_4 C73_4 Sc1 79.7 . . ? C75_4 C74_4 C70_4 122.7 . . ? C75_4 C74_4 C78_4 118.9 . . ? C70_4 C74_4 C78_4 107.3 . . ? C74_4 C75_4 C73_4 118.9 . . ? C74_4 C75_4 C76_4 114.0 . . ? C73_4 C75_4 C76_4 120.7 . . ? C74_4 C75_4 Sc1 89.5 . . ? C73_4 C75_4 Sc1 58.5 . . ? C76_4 C75_4 Sc1 98.5 . . ? C69_4 C76_4 C32_4 109.0 . . ? C69_4 C76_4 C75_4 122.5 . . ? C32_4 C76_4 C75_4 118.9 . . ? C17_4 C77_4 C79_4 126.2 . . ? C17_4 C77_4 C64_4 109.4 . . ? C79_4 C77_4 C64_4 115.2 . . ? C62_4 C78_4 C79_4 122.7 . . ? C62_4 C78_4 C74_4 109.8 . . ? C79_4 C78_4 C74_4 119.5 . . ? C78_4 C79_4 C80_4 118.1 . . ? C78_4 C79_4 C77_4 119.6 . . ? C80_4 C79_4 C77_4 115.3 . . ? C78_4 C79_4 Sc1 91.7 . . ? C80_4 C79_4 Sc1 59.9 . . ? C77_4 C79_4 Sc1 91.8 . . ? C73_4 C80_4 C79_4 121.7 . . ? C73_4 C80_4 C20_4 109.2 . . ? C79_4 C80_4 C20_4 120.5 . . ? C73_4 C80_4 Sc1 77.43(5) . . ? C79_4 C80_4 Sc1 85.87(5) . . ? C20_4 C80_4 Sc1 76.67(5) . . ? C2_5 C1_5 C44_5 119.5(5) . . ? C2_5 C1_5 C5_5 122.4(5) . . ? C44_5 C1_5 C5_5 108.6(6) . . ? C2_5 C1_5 Sc8 82.5(3) . . ? C44_5 C1_5 Sc8 92.2(2) . . ? C5_5 C1_5 Sc8 65.1(3) . . ? C2_5 C1_5 Sc8 93.7(3) . 6_565 ? C44_5 C1_5 Sc8 88.1(2) . 6_565 ? C5_5 C1_5 Sc8 56.8(3) . 6_565 ? Sc8 C1_5 Sc8 11.32(12) . 6_565 ? C1_5 C2_5 C3_5 120.8(6) . . ? C1_5 C2_5 C4_5 117.3(5) . . ? C3_5 C2_5 C4_5 113.8(7) . . ? C1_5 C2_5 Sc8 63.0(2) . . ? C3_5 C2_5 Sc8 103.8(2) . . ? C4_5 C2_5 Sc8 76.7(2) . . ? C10_5 C3_5 C2_5 124.9(7) . . ? C10_5 C3_5 C43_5 107.2(5) . . ? C2_5 C3_5 C43_5 120.0(7) . . ? C8_5 C4_5 C6_5 109.0(5) . . ? C8_5 C4_5 C2_5 120.9(6) . . ? C6_5 C4_5 C2_5 121.7(5) . . ? C8_5 C4_5 Sc8 106.5(3) . . ? C6_5 C4_5 Sc8 69.6(3) . . ? C2_5 C4_5 Sc8 69.0(2) . . ? C1_5 C5_5 C1_5 106.8(8) 6_565 . ? C1_5 C5_5 C7_5 120.7(4) 6_565 . ? C1_5 C5_5 C7_5 120.7(4) . . ? C1_5 C5_5 Sc8 74.9(3) 6_565 6_565 ? C1_5 C5_5 Sc8 86.9(4) . 6_565 ? C7_5 C5_5 Sc8 74.5(3) . 6_565 ? C1_5 C5_5 Sc8 86.9(4) 6_565 . ? C1_5 C5_5 Sc8 74.9(3) . . ? C7_5 C5_5 Sc8 74.5(3) . . ? Sc8 C5_5 Sc8 14.79(15) 6_565 . ? C7_5 C6_5 C4_5 120.6(5) . . ? C7_5 C6_5 C17_5 122.3(5) . . ? C4_5 C6_5 C17_5 107.7(5) . . ? C7_5 C6_5 Sc8 62.3(3) . . ? C4_5 C6_5 Sc8 76.6(2) . . ? C17_5 C6_5 Sc8 104.6(3) . . ? C7_5 C6_5 Sc8 53.9(3) . 6_565 ? C4_5 C6_5 Sc8 86.9(3) . 6_565 ? C17_5 C6_5 Sc8 103.4(3) . 6_565 ? Sc8 C6_5 Sc8 10.39(11) . 6_565 ? C6_5 C7_5 C6_5 117.4(7) . 6_565 ? C6_5 C7_5 C5_5 117.1(4) . . ? C6_5 C7_5 C5_5 117.1(4) 6_565 . ? C6_5 C7_5 Sc8 94.0(3) . 6_565 ? C6_5 C7_5 Sc8 82.2(3) 6_565 6_565 ? C5_5 C7_5 Sc8 65.1(4) . 6_565 ? C6_5 C7_5 Sc8 82.2(3) . . ? C6_5 C7_5 Sc8 94.0(3) 6_565 . ? C5_5 C7_5 Sc8 65.1(4) . . ? Sc8 C7_5 Sc8 13.91(15) 6_565 . ? C4_5 C8_5 C12_5 108.6(5) . . ? C4_5 C8_5 C9_5 126.7(6) . . ? C12_5 C8_5 C9_5 115.0(6) . . ? C4_5 C8_5 Sc7 100.5(2) . 6_565 ? C12_5 C8_5 Sc7 72.8(3) . 6_565 ? C9_5 C8_5 Sc7 66.6(2) . 6_565 ? C11_5 C9_5 C10_5 122.5(5) . . ? C11_5 C9_5 C8_5 120.4(6) . . ? C10_5 C9_5 C8_5 109.7(7) . . ? C11_5 C9_5 Sc7 67.6(2) . 6_565 ? C10_5 C9_5 Sc7 95.4(2) . 6_565 ? C8_5 C9_5 Sc7 81.8(3) . 6_565 ? C3_5 C10_5 C21_5 108.1(5) . . ? C3_5 C10_5 C9_5 123.7(5) . . ? C21_5 C10_5 C9_5 119.1(5) . . ? C9_5 C11_5 C15_5 128.0(6) . . ? C9_5 C11_5 C19_5 118.7(5) . . ? C15_5 C11_5 C19_5 102.7(5) . . ? C9_5 C11_5 Sc7 83.0(2) . 6_565 ? C15_5 C11_5 Sc7 71.3(2) . 6_565 ? C19_5 C11_5 Sc7 83.6(3) . 6_565 ? C9_5 C11_5 Sc6 102.5(2) . . ? C15_5 C11_5 Sc6 56.0(2) . . ? C19_5 C11_5 Sc6 77.0(2) . . ? Sc7 C11_5 Sc6 19.81(7) 6_565 . ? C14_5 C12_5 C17_5 121.5(5) . . ? C14_5 C12_5 C8_5 123.6(5) . . ? C17_5 C12_5 C8_5 107.0(5) . . ? C14_5 C12_5 Sc7 67.1(2) . 6_565 ? C17_5 C12_5 Sc7 102.4(3) . 6_565 ? C8_5 C12_5 Sc7 76.4(2) . 6_565 ? C14_5 C13_5 C18_5 121.1(5) . . ? C14_5 C13_5 C27_5 122.5(5) . . ? C18_5 C13_5 C27_5 107.5(5) . . ? C14_5 C13_5 Sc6 69.0(3) . . ? C18_5 C13_5 Sc6 108.3(3) . . ? C27_5 C13_5 Sc6 68.0(2) . . ? C12_5 C14_5 C13_5 119.7(5) . . ? C12_5 C14_5 C15_5 118.6(5) . . ? C13_5 C14_5 C15_5 113.4(6) . . ? C12_5 C14_5 Sc6 102.7(3) . . ? C13_5 C14_5 Sc6 79.1(3) . . ? C15_5 C14_5 Sc6 59.3(2) . . ? C12_5 C14_5 Sc7 83.0(3) . 6_565 ? C13_5 C14_5 Sc7 92.1(3) . 6_565 ? C15_5 C14_5 Sc7 66.1(2) . 6_565 ? Sc6 C14_5 Sc7 20.07(7) . 6_565 ? C29_5 C15_5 C11_5 113.4(6) . . ? C29_5 C15_5 C14_5 122.8(5) . . ? C11_5 C15_5 C14_5 114.2(6) . . ? C29_5 C15_5 Sc6 66.3(3) . . ? C11_5 C15_5 Sc6 90.4(3) . . ? C14_5 C15_5 Sc6 83.5(2) . . ? C29_5 C15_5 Sc7 86.1(3) . 6_565 ? C11_5 C15_5 Sc7 73.9(2) . 6_565 ? C14_5 C15_5 Sc7 78.4(2) . 6_565 ? Sc6 C15_5 Sc7 21.63(8) . 6_565 ? C18_5 C16_5 C17_5 117.1(4) . . ? C18_5 C16_5 C17_5 117.1(4) . 6_565 ? C17_5 C16_5 C17_5 113.7(10) . 6_565 ? C12_5 C17_5 C6_5 107.6(5) . . ? C12_5 C17_5 C16_5 118.9(6) . . ? C6_5 C17_5 C16_5 122.1(7) . . ? C16_5 C18_5 C13_5 121.6(4) . . ? C16_5 C18_5 C13_5 121.6(4) . 6_565 ? C13_5 C18_5 C13_5 107.7(6) . 6_565 ? C23_5 C19_5 C20_5 129.9(7) . . ? C23_5 C19_5 C11_5 101.8(6) . . ? C20_5 C19_5 C11_5 119.7(5) . . ? C23_5 C19_5 Sc6 60.1(2) . . ? C20_5 C19_5 Sc6 108.4(3) . . ? C11_5 C19_5 Sc6 68.9(2) . . ? C23_5 C19_5 Sc7 78.7(3) . 6_565 ? C20_5 C19_5 Sc7 96.4(2) . 6_565 ? C11_5 C19_5 Sc7 61.69(19) . 6_565 ? Sc6 C19_5 Sc7 18.62(7) . 6_565 ? C19_5 C20_5 C21_5 120.7(5) . . ? C19_5 C20_5 C22_5 113.5(5) . . ? C21_5 C20_5 C22_5 117.8(5) . . ? C20_5 C21_5 C33_5 122.4(5) . . ? C20_5 C21_5 C10_5 119.1(5) . . ? C33_5 C21_5 C10_5 107.8(5) . . ? C26_5 C22_5 C20_5 123.1(5) . . ? C26_5 C22_5 C31_5 107.7(5) . . ? C20_5 C22_5 C31_5 120.1(4) . . ? C29_5 C23_5 C19_5 118.0(8) . . ? C29_5 C23_5 C25_5 118.7(5) . . ? C19_5 C23_5 C25_5 115.7(6) . . ? C29_5 C23_5 Sc6 59.7(3) . . ? C19_5 C23_5 Sc6 89.5(3) . . ? C25_5 C23_5 Sc6 94.3(3) . . ? C29_5 C23_5 Sc7 70.3(3) . 6_565 ? C19_5 C23_5 Sc7 72.6(3) . 6_565 ? C25_5 C23_5 Sc7 100.8(2) . 6_565 ? Sc6 C23_5 Sc7 16.91(8) . 6_565 ? C30_5 C24_5 C25_5 119.2(6) . . ? C30_5 C24_5 C38_5 108.8(6) . . ? C25_5 C24_5 C38_5 120.8(5) . . ? C24_5 C25_5 C26_5 117.6(5) . . ? C24_5 C25_5 C23_5 118.2(5) . . ? C26_5 C25_5 C23_5 115.8(5) . . ? C22_5 C26_5 C40_5 108.1(5) . . ? C22_5 C26_5 C25_5 121.8(5) . . ? C40_5 C26_5 C25_5 122.9(5) . . ? C28_5 C27_5 C27_5 119.6(5) . 6_565 ? C28_5 C27_5 C13_5 124.5(7) . . ? C27_5 C27_5 C13_5 108.6(3) 6_565 . ? C28_5 C27_5 Sc6 64.2(2) . . ? C27_5 C27_5 Sc6 104.86(16) 6_565 . ? C13_5 C27_5 Sc6 78.9(3) . . ? C27_5 C28_5 C30_5 123.0(9) . . ? C27_5 C28_5 C29_5 114.3(7) . . ? C30_5 C28_5 C29_5 115.4(7) . . ? C27_5 C28_5 Sc6 82.1(3) . . ? C30_5 C28_5 Sc6 97.6(3) . . ? C29_5 C28_5 Sc6 62.2(2) . . ? C23_5 C29_5 C15_5 104.0(6) . . ? C23_5 C29_5 C28_5 123.2(6) . . ? C15_5 C29_5 C28_5 122.3(6) . . ? C23_5 C29_5 Sc6 85.1(2) . . ? C15_5 C29_5 Sc6 75.3(3) . . ? C28_5 C29_5 Sc6 77.5(3) . . ? C23_5 C29_5 Sc7 81.1(2) . 6_565 ? C15_5 C29_5 Sc7 62.8(2) . 6_565 ? C28_5 C29_5 Sc7 91.8(3) . 6_565 ? Sc6 C29_5 Sc7 15.03(10) . 6_565 ? C28_5 C30_5 C24_5 124.7(7) . . ? C28_5 C30_5 C30_5 117.4(5) . 6_565 ? C24_5 C30_5 C30_5 107.1(5) . 6_565 ? C28_5 C30_5 Sc6 52.7(2) . . ? C24_5 C30_5 Sc6 88.3(3) . . ? C30_5 C30_5 Sc6 102.24(18) 6_565 . ? C32_5 C31_5 C35_5 122.9(4) . . ? C32_5 C31_5 C22_5 120.5(4) . . ? C35_5 C31_5 C22_5 107.0(4) . . ? C32_5 C31_5 Sc5 77.1(2) . . ? C35_5 C31_5 Sc5 67.9(2) . . ? C22_5 C31_5 Sc5 95.7(2) . . ? C31_5 C32_5 C34_5 118.7(4) . . ? C31_5 C32_5 C33_5 122.0(5) . . ? C34_5 C32_5 C33_5 113.1(5) . . ? C31_5 C32_5 Sc5 72.6(2) . . ? C34_5 C32_5 Sc5 70.60(19) . . ? C33_5 C32_5 Sc5 103.3(2) . . ? C43_5 C33_5 C21_5 108.2(5) . . ? C43_5 C33_5 C32_5 121.7(5) . . ? C21_5 C33_5 C32_5 116.9(5) . . ? C37_5 C34_5 C32_5 120.2(5) . . ? C37_5 C34_5 C41_5 106.1(4) . . ? C32_5 C34_5 C41_5 124.0(4) . . ? C37_5 C34_5 Sc5 67.3(2) . . ? C32_5 C34_5 Sc5 76.3(2) . . ? C41_5 C34_5 Sc5 96.2(2) . . ? C37_5 C34_5 Sc5 56.7(2) . 6_565 ? C32_5 C34_5 Sc5 89.7(2) . 6_565 ? C41_5 C34_5 Sc5 91.0(2) . 6_565 ? Sc5 C34_5 Sc5 13.61(10) . 6_565 ? C40_5 C35_5 C36_5 123.7(5) . . ? C40_5 C35_5 C31_5 107.9(4) . . ? C36_5 C35_5 C31_5 119.4(4) . . ? C40_5 C35_5 Sc5 94.2(2) . . ? C36_5 C35_5 Sc5 69.0(3) . . ? C31_5 C35_5 Sc5 78.4(2) . . ? C40_5 C35_5 Sc5 94.0(3) . 6_565 ? C36_5 C35_5 Sc5 57.9(2) . 6_565 ? C31_5 C35_5 Sc5 91.7(2) . 6_565 ? Sc5 C35_5 Sc5 13.88(11) . 6_565 ? C37_5 C36_5 C35_5 118.1(3) . . ? C37_5 C36_5 C35_5 118.1(3) . 6_565 ? C35_5 C36_5 C35_5 114.8(6) . 6_565 ? C37_5 C36_5 Sc5 74.1(3) . 6_565 ? C35_5 C36_5 Sc5 90.5(2) . 6_565 ? C35_5 C36_5 Sc5 75.7(2) 6_565 6_565 ? C37_5 C36_5 Sc5 74.1(3) . . ? C35_5 C36_5 Sc5 75.7(2) . . ? C35_5 C36_5 Sc5 90.5(2) 6_565 . ? Sc5 C36_5 Sc5 17.43(13) 6_565 . ? C34_5 C37_5 C34_5 110.7(6) . 6_565 ? C34_5 C37_5 C36_5 120.6(3) . . ? C34_5 C37_5 C36_5 120.6(3) 6_565 . ? C34_5 C37_5 Sc5 93.3(3) . 6_565 ? C34_5 C37_5 Sc5 79.3(2) 6_565 6_565 ? C36_5 C37_5 Sc5 70.3(2) . 6_565 ? C34_5 C37_5 Sc5 79.3(2) . . ? C34_5 C37_5 Sc5 93.3(3) 6_565 . ? C36_5 C37_5 Sc5 70.3(2) . . ? Sc5 C37_5 Sc5 17.06(13) 6_565 . ? C24_5 C38_5 C24_5 108.2(7) . 6_565 ? C24_5 C38_5 C39_5 121.5(4) . . ? C24_5 C38_5 C39_5 121.5(4) 6_565 . ? C40_5 C39_5 C40_5 117.3(6) 6_565 . ? C40_5 C39_5 C38_5 117.2(3) 6_565 . ? C40_5 C39_5 C38_5 117.2(3) . . ? C35_5 C40_5 C26_5 109.1(5) . . ? C35_5 C40_5 C39_5 120.3(5) . . ? C26_5 C40_5 C39_5 119.7(5) . . ? C35_5 C40_5 Sc5 56.7(2) . . ? C26_5 C40_5 Sc5 89.5(3) . . ? C39_5 C40_5 Sc5 90.2(3) . . ? C41_5 C41_5 C42_5 118.5(4) 6_565 . ? C41_5 C41_5 C34_5 108.5(3) 6_565 . ? C42_5 C41_5 C34_5 123.8(5) . . ? C44_5 C42_5 C41_5 123.8(6) . . ? C44_5 C42_5 C43_5 117.3(5) . . ? C41_5 C42_5 C43_5 112.0(5) . . ? C33_5 C43_5 C3_5 108.7(5) . . ? C33_5 C43_5 C42_5 124.6(5) . . ? C3_5 C43_5 C42_5 117.3(5) . . ? C42_5 C44_5 C1_5 124.9(6) . . ? C42_5 C44_5 C44_5 117.7(4) . 6_565 ? C1_5 C44_5 C44_5 108.0(3) . 6_565 ? C42_5 C44_5 Sc8 103.2(2) . . ? C1_5 C44_5 Sc8 55.5(2) . . ? C44_5 C44_5 Sc8 79.84(16) 6_565 . ? C42_5 C44_5 Sc8 107.8(2) . 6_565 ? C1_5 C44_5 Sc8 61.4(2) . 6_565 ? C44_5 C44_5 Sc8 69.10(15) 6_565 6_565 ? Sc8 C44_5 Sc8 10.74(11) . 6_565 ? C88 C83 C84 120.5(3) . . ? C88 C83 H83 119.8 . . ? C84 C83 H83 119.8 . . ? C85 C84 C83 119.7(3) . . ? C85 C84 H84 120.1 . . ? C83 C84 H84 120.1 . . ? C84 C85 C86 120.0(3) . . ? C84 C85 H85 120.0 . . ? C86 C85 H85 120.0 . . ? C87 C86 C85 119.6(3) . . ? C87 C86 H86 120.2 . . ? C85 C86 H86 120.2 . . ? C86 C87 C88 120.1(3) . . ? C86 C87 H87 119.9 . . ? C88 C87 H87 119.9 . . ? C83 C88 C87 120.0(3) . . ? C83 C88 H88A 120.0 . . ? C87 C88 H88A 120.0 . . ? C90 C91 C92 119.1(5) . . ? C90 C91 H91A 120.4 . . ? C92 C91 H91A 120.5 . . ? C92 C90 C91 119.6(5) 2_655 . ? C92 C90 H90A 120.2 2_655 . ? C91 C90 H90A 120.2 . . ? C90 C92 C91 121.0(5) 2_655 . ? C90 C92 H92A 119.5 2_655 . ? C91 C92 H92A 119.5 . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 51.47 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 2.510 _refine_diff_density_min -1.960 _refine_diff_density_rms 0.146