# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Nathan Siladke' _publ_contact_author_email nsiladke@uci.edu loop_ _publ_author_name S.Demir N.A.Siladke J.W.Ziller W.J.Evans #===END data_sd4 _database_code_depnum_ccdc_archive 'CCDC 860317' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H42 B O Y' _chemical_formula_weight 446.30 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' B B 0.0013 0.0007 '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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5431(10) _cell_length_b 17.102(2) _cell_length_c 18.187(2) _cell_angle_alpha 62.5943(13) _cell_angle_beta 88.1152(16) _cell_angle_gamma 85.9470(16) _cell_volume 2353.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 9978 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.32 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952 _exptl_absorpt_coefficient_mu 2.489 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5530 _exptl_absorpt_correction_T_max 0.6492 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method 'phi and omega' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26406 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 27.10 _reflns_number_total 10240 _reflns_number_gt 8393 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX2' _computing_cell_refinement 'Bruker SMART APEX2/SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0333P)^2^+1.6978P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap & geom' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10240 _refine_ls_number_parameters 539 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0457 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0766 _refine_ls_wR_factor_gt 0.0721 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Y1 Y 0.62694(2) 0.746089(13) 0.488336(12) 0.01376(6) Uani 1 1 d . . . O1 O 0.79567(18) 0.63395(10) 0.59112(9) 0.0204(3) Uani 1 1 d . . . B1 B 0.3805(4) 0.6510(2) 0.55000(19) 0.0277(6) Uani 1 1 d . . . H1 H 0.369(3) 0.7254(16) 0.4923(15) 0.020(6) Uiso 1 1 d . . . H2 H 0.495(4) 0.618(2) 0.5461(18) 0.045(9) Uiso 1 1 d . . . H3 H 0.368(4) 0.661(2) 0.603(2) 0.070(11) Uiso 1 1 d . . . H4 H 0.299(4) 0.611(2) 0.5475(18) 0.046(9) Uiso 1 1 d . . . C1 C 0.5575(3) 0.81151(16) 0.59487(15) 0.0267(6) Uani 1 1 d . . . C2 C 0.4665(3) 0.86387(17) 0.52338(17) 0.0268(6) Uani 1 1 d . . . C3 C 0.5699(3) 0.91316(15) 0.45849(15) 0.0221(5) Uani 1 1 d . . . C4 C 0.7250(3) 0.89001(15) 0.48999(15) 0.0214(5) Uani 1 1 d . . . C5 C 0.7155(3) 0.82776(16) 0.57426(15) 0.0239(5) Uani 1 1 d . . . C6 C 0.4952(4) 0.7592(2) 0.68158(18) 0.0510(9) Uani 1 1 d . . . H6A H 0.4763 0.7980 0.7076 0.076 Uiso 1 1 calc R . . H6B H 0.5723 0.7112 0.7142 0.076 Uiso 1 1 calc R . . H6C H 0.3967 0.7344 0.6791 0.076 Uiso 1 1 calc R . . C7 C 0.2908(3) 0.8757(2) 0.5184(3) 0.0555(10) Uani 1 1 d . . . H7A H 0.2554 0.9264 0.5275 0.083 Uiso 1 1 calc R . . H7B H 0.2455 0.8224 0.5609 0.083 Uiso 1 1 calc R . . H7C H 0.2567 0.8862 0.4635 0.083 Uiso 1 1 calc R . . C8 C 0.5178(4) 0.98912(17) 0.37673(17) 0.0390(7) Uani 1 1 d . . . H8A H 0.4549 1.0335 0.3868 0.058 Uiso 1 1 calc R . . H8B H 0.4544 0.9674 0.3468 0.058 Uiso 1 1 calc R . . H8C H 0.6101 1.0158 0.3435 0.058 Uiso 1 1 calc R . . C9 C 0.8730(3) 0.9324(2) 0.44765(19) 0.0380(7) Uani 1 1 d . . . H9A H 0.9269 0.9514 0.4828 0.057 Uiso 1 1 calc R . . H9B H 0.8464 0.9836 0.3945 0.057 Uiso 1 1 calc R . . H9C H 0.9418 0.8896 0.4381 0.057 Uiso 1 1 calc R . . C10 C 0.8504(4) 0.7965(2) 0.63510(19) 0.0464(8) Uani 1 1 d . . . H10A H 0.8488 0.8325 0.6643 0.070 Uiso 1 1 calc R . . H10B H 0.9499 0.8021 0.6052 0.070 Uiso 1 1 calc R . . H10C H 0.8400 0.7345 0.6753 0.070 Uiso 1 1 calc R . . C11 C 0.7477(3) 0.66344(15) 0.40243(13) 0.0188(5) Uani 1 1 d . . . C12 C 0.5899(3) 0.68819(15) 0.37552(14) 0.0192(5) Uani 1 1 d . . . C13 C 0.5736(3) 0.78171(15) 0.33202(13) 0.0176(5) Uani 1 1 d . . . C14 C 0.7212(3) 0.81449(15) 0.33058(13) 0.0182(5) Uani 1 1 d . . . C15 C 0.8292(3) 0.74116(15) 0.37597(13) 0.0181(5) Uani 1 1 d . . . C16 C 0.8168(3) 0.56993(16) 0.44407(16) 0.0282(6) Uani 1 1 d . . . H16A H 0.7821 0.5380 0.4152 0.042 Uiso 1 1 calc R . . H16B H 0.7817 0.5410 0.5019 0.042 Uiso 1 1 calc R . . H16C H 0.9316 0.5699 0.4423 0.042 Uiso 1 1 calc R . . C17 C 0.4667(3) 0.62715(17) 0.38050(17) 0.0286(6) Uani 1 1 d . . . H17A H 0.4585 0.6272 0.3268 0.043 Uiso 1 1 calc R . . H17B H 0.3654 0.6473 0.3947 0.043 Uiso 1 1 calc R . . H17C H 0.4962 0.5672 0.4232 0.043 Uiso 1 1 calc R . . C18 C 0.4262(3) 0.83447(17) 0.28778(15) 0.0270(5) Uani 1 1 d . . . H18A H 0.3924 0.8134 0.2494 0.040 Uiso 1 1 calc R . . H18B H 0.4476 0.8970 0.2568 0.040 Uiso 1 1 calc R . . H18C H 0.3431 0.8273 0.3285 0.040 Uiso 1 1 calc R . . C19 C 0.7694(3) 0.90578(17) 0.27321(15) 0.0302(6) Uani 1 1 d . . . H19A H 0.8238 0.9054 0.2251 0.045 Uiso 1 1 calc R . . H19B H 0.8399 0.9249 0.3024 0.045 Uiso 1 1 calc R . . H19C H 0.6760 0.9466 0.2547 0.045 Uiso 1 1 calc R . . C20 C 1.0041(3) 0.74807(18) 0.37711(15) 0.0272(6) Uani 1 1 d . . . H20A H 1.0431 0.7783 0.3201 0.041 Uiso 1 1 calc R . . H20B H 1.0560 0.6888 0.4053 0.041 Uiso 1 1 calc R . . H20C H 1.0269 0.7816 0.4066 0.041 Uiso 1 1 calc R . . C21 C 0.9670(3) 0.62784(16) 0.58905(14) 0.0229(5) Uani 1 1 d . . . H21A H 1.0086 0.6867 0.5700 0.028 Uiso 1 1 calc R . . H21B H 1.0054 0.6035 0.5513 0.028 Uiso 1 1 calc R . . C22 C 1.0173(3) 0.56652(18) 0.67734(15) 0.0299(6) Uani 1 1 d . . . H22A H 1.0250 0.5992 0.7099 0.036 Uiso 1 1 calc R . . H22B H 1.1194 0.5345 0.6791 0.036 Uiso 1 1 calc R . . C23 C 0.8853(3) 0.50391(17) 0.70888(16) 0.0322(6) Uani 1 1 d . . . H23A H 0.8993 0.4576 0.6905 0.039 Uiso 1 1 calc R . . H23B H 0.8786 0.4756 0.7701 0.039 Uiso 1 1 calc R . . C24 C 0.7420(3) 0.56463(17) 0.66964(15) 0.0315(6) Uani 1 1 d . . . H24A H 0.6599 0.5322 0.6602 0.038 Uiso 1 1 calc R . . H24B H 0.6985 0.5901 0.7057 0.038 Uiso 1 1 calc R . . Y2 Y 0.10942(2) 0.248105(13) 0.018299(12) 0.01326(6) Uani 1 1 d . . . O2 O 0.27123(18) 0.35836(10) -0.07795(9) 0.0188(3) Uani 1 1 d . . . B2 B -0.1480(4) 0.3583(2) -0.0223(2) 0.0254(6) Uani 1 1 d . . . H5 H -0.153(3) 0.2820(17) 0.0211(16) 0.028(7) Uiso 1 1 d . . . H6 H -0.056(5) 0.371(3) -0.054(3) 0.089(14) Uiso 1 1 d . . . H7 H -0.246(4) 0.383(2) -0.063(2) 0.064(10) Uiso 1 1 d . . . H8 H -0.153(5) 0.390(3) 0.013(3) 0.117(17) Uiso 1 1 d . . . C25 C -0.0373(3) 0.19247(15) -0.07455(14) 0.0176(5) Uani 1 1 d . . . C26 C -0.0235(3) 0.11986(15) 0.00584(14) 0.0183(5) Uani 1 1 d . . . C27 C 0.1371(3) 0.09060(14) 0.01981(14) 0.0183(5) Uani 1 1 d . . . C28 C 0.2229(3) 0.14615(15) -0.05118(14) 0.0185(5) Uani 1 1 d . . . C29 C 0.1146(3) 0.20931(15) -0.10976(14) 0.0181(5) Uani 1 1 d . . . C30 C -0.1873(3) 0.23629(17) -0.12027(15) 0.0249(5) Uani 1 1 d . . . H30A H -0.2168 0.2071 -0.1528 0.037 Uiso 1 1 calc R . . H30B H -0.1723 0.2986 -0.1574 0.037 Uiso 1 1 calc R . . H30C H -0.2708 0.2317 -0.0805 0.037 Uiso 1 1 calc R . . C31 C -0.1557(3) 0.07565(17) 0.06366(15) 0.0266(5) Uani 1 1 d . . . H31A H -0.1546 0.0139 0.0745 0.040 Uiso 1 1 calc R . . H31B H -0.2560 0.1062 0.0382 0.040 Uiso 1 1 calc R . . H31C H -0.1428 0.0781 0.1159 0.040 Uiso 1 1 calc R . . C32 C 0.2026(3) 0.00386(15) 0.08742(15) 0.0263(5) Uani 1 1 d . . . H32A H 0.2232 -0.0384 0.0652 0.039 Uiso 1 1 calc R . . H32B H 0.1266 -0.0193 0.1328 0.039 Uiso 1 1 calc R . . H32C H 0.3007 0.0129 0.1082 0.039 Uiso 1 1 calc R . . C33 C 0.3930(3) 0.12639(17) -0.06619(16) 0.0274(6) Uani 1 1 d . . . H33A H 0.4082 0.0650 -0.0564 0.041 Uiso 1 1 calc R . . H33B H 0.4600 0.1354 -0.0284 0.041 Uiso 1 1 calc R . . H33C H 0.4211 0.1659 -0.1236 0.041 Uiso 1 1 calc R . . C34 C 0.1478(3) 0.27805(16) -0.19661(14) 0.0234(5) Uani 1 1 d . . . H34A H 0.0666 0.2793 -0.2340 0.035 Uiso 1 1 calc R . . H34B H 0.2506 0.2636 -0.2143 0.035 Uiso 1 1 calc R . . H34C H 0.1477 0.3360 -0.1981 0.035 Uiso 1 1 calc R . . C35 C 0.1405(3) 0.30498(16) 0.13220(14) 0.0239(5) Uani 1 1 d . . . C36 C 0.0555(3) 0.22797(17) 0.17082(14) 0.0225(5) Uani 1 1 d . . . C37 C 0.1579(3) 0.15503(15) 0.18110(13) 0.0195(5) Uani 1 1 d . . . C38 C 0.3054(3) 0.18759(15) 0.14653(13) 0.0184(5) Uani 1 1 d . . . C39 C 0.2943(3) 0.27997(15) 0.11714(13) 0.0206(5) Uani 1 1 d . . . C40 C 0.0849(4) 0.39488(18) 0.12230(18) 0.0447(8) Uani 1 1 d . . . H40A H 0.1309 0.4044 0.1660 0.067 Uiso 1 1 calc R . . H40B H -0.0298 0.3986 0.1264 0.067 Uiso 1 1 calc R . . H40C H 0.1175 0.4402 0.0680 0.067 Uiso 1 1 calc R . . C41 C -0.1094(3) 0.2210(2) 0.20544(17) 0.0430(8) Uani 1 1 d . . . H41A H -0.1051 0.2079 0.2638 0.065 Uiso 1 1 calc R . . H41B H -0.1594 0.1736 0.2008 0.065 Uiso 1 1 calc R . . H41C H -0.1704 0.2771 0.1741 0.065 Uiso 1 1 calc R . . C42 C 0.1248(3) 0.06001(17) 0.23689(15) 0.0341(6) Uani 1 1 d . . . H42A H 0.1152 0.0504 0.2943 0.051 Uiso 1 1 calc R . . H42B H 0.2111 0.0213 0.2328 0.051 Uiso 1 1 calc R . . H42C H 0.0267 0.0467 0.2198 0.051 Uiso 1 1 calc R . . C43 C 0.4564(3) 0.13466(19) 0.15017(17) 0.0338(6) Uani 1 1 d . . . H43A H 0.5291 0.1388 0.1886 0.051 Uiso 1 1 calc R . . H43B H 0.5037 0.1580 0.0949 0.051 Uiso 1 1 calc R . . H43C H 0.4346 0.0728 0.1694 0.051 Uiso 1 1 calc R . . C44 C 0.4283(4) 0.3390(2) 0.08798(17) 0.0397(7) Uani 1 1 d . . . H44A H 0.4755 0.3411 0.1354 0.060 Uiso 1 1 calc R . . H44B H 0.3899 0.3986 0.0481 0.060 Uiso 1 1 calc R . . H44C H 0.5073 0.3160 0.0614 0.060 Uiso 1 1 calc R . . C45 C 0.4233(3) 0.34511(16) -0.11078(16) 0.0258(5) Uani 1 1 d . . . H45A H 0.4189 0.3008 -0.1313 0.031 Uiso 1 1 calc R . . H45B H 0.5052 0.3246 -0.0675 0.031 Uiso 1 1 calc R . . C46 C 0.4580(3) 0.43355(18) -0.18056(17) 0.0353(7) Uani 1 1 d . . . H46A H 0.4096 0.4430 -0.2330 0.042 Uiso 1 1 calc R . . H46B H 0.5724 0.4399 -0.1888 0.042 Uiso 1 1 calc R . . C47 C 0.3834(3) 0.49622(18) -0.15030(18) 0.0382(7) Uani 1 1 d . . . H47A H 0.3603 0.5556 -0.1970 0.046 Uiso 1 1 calc R . . H47B H 0.4521 0.5013 -0.1101 0.046 Uiso 1 1 calc R . . C48 C 0.2340(3) 0.45327(15) -0.10941(15) 0.0254(5) Uani 1 1 d . . . H48A H 0.2034 0.4672 -0.0636 0.030 Uiso 1 1 calc R . . H48B H 0.1471 0.4738 -0.1500 0.030 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 Y1 0.01310(11) 0.01417(11) 0.01253(11) -0.00505(9) 0.00012(8) 0.00032(8) O1 0.0159(8) 0.0218(8) 0.0161(8) -0.0026(7) 0.0007(6) 0.0013(6) B1 0.0263(16) 0.0309(16) 0.0279(16) -0.0141(14) 0.0095(12) -0.0140(13) C1 0.0396(15) 0.0222(13) 0.0234(13) -0.0154(11) 0.0079(11) -0.0004(11) C2 0.0213(13) 0.0257(13) 0.0439(15) -0.0255(12) 0.0023(11) 0.0026(10) C3 0.0296(13) 0.0163(11) 0.0233(12) -0.0119(10) -0.0072(10) 0.0040(10) C4 0.0238(12) 0.0204(12) 0.0259(12) -0.0156(10) -0.0006(10) -0.0026(10) C5 0.0299(13) 0.0229(12) 0.0238(12) -0.0153(11) -0.0078(10) 0.0046(10) C6 0.086(3) 0.0381(17) 0.0319(16) -0.0198(14) 0.0281(17) -0.0095(17) C7 0.0227(15) 0.056(2) 0.113(3) -0.061(2) 0.0030(17) 0.0046(14) C8 0.061(2) 0.0224(14) 0.0322(15) -0.0121(12) -0.0197(14) 0.0123(13) C9 0.0334(16) 0.0427(17) 0.0527(18) -0.0334(15) 0.0112(13) -0.0160(13) C10 0.060(2) 0.0454(18) 0.0450(18) -0.0318(16) -0.0331(16) 0.0214(15) C11 0.0226(12) 0.0199(12) 0.0139(11) -0.0086(9) 0.0006(9) 0.0038(9) C12 0.0223(12) 0.0212(12) 0.0167(11) -0.0109(10) 0.0010(9) -0.0023(9) C13 0.0187(11) 0.0206(12) 0.0138(11) -0.0084(9) -0.0019(9) 0.0013(9) C14 0.0229(12) 0.0205(12) 0.0107(10) -0.0068(9) 0.0028(9) -0.0017(9) C15 0.0170(11) 0.0253(12) 0.0125(10) -0.0093(10) 0.0014(8) -0.0001(9) C16 0.0325(14) 0.0232(13) 0.0294(14) -0.0137(11) -0.0045(11) 0.0084(11) C17 0.0282(14) 0.0304(14) 0.0334(14) -0.0193(12) 0.0014(11) -0.0065(11) C18 0.0244(13) 0.0324(14) 0.0246(13) -0.0142(11) -0.0076(10) 0.0060(11) C19 0.0417(16) 0.0262(14) 0.0188(12) -0.0062(11) 0.0047(11) -0.0092(12) C20 0.0178(12) 0.0409(15) 0.0239(13) -0.0160(12) 0.0033(10) -0.0025(11) C21 0.0171(12) 0.0267(13) 0.0194(12) -0.0062(10) 0.0006(9) 0.0010(10) C22 0.0229(13) 0.0373(15) 0.0199(12) -0.0060(11) -0.0024(10) 0.0073(11) C23 0.0349(15) 0.0260(14) 0.0215(13) 0.0004(11) -0.0022(11) 0.0062(11) C24 0.0262(14) 0.0319(15) 0.0178(12) 0.0042(11) 0.0015(10) 0.0004(11) Y2 0.01305(11) 0.01401(11) 0.01178(11) -0.00518(8) -0.00057(8) -0.00014(8) O2 0.0177(8) 0.0164(8) 0.0188(8) -0.0053(7) 0.0027(6) -0.0007(6) B2 0.0225(15) 0.0220(15) 0.0290(16) -0.0097(13) -0.0085(12) 0.0040(11) C25 0.0187(11) 0.0200(11) 0.0176(11) -0.0116(10) -0.0021(9) -0.0006(9) C26 0.0199(12) 0.0191(11) 0.0195(11) -0.0111(10) -0.0009(9) -0.0062(9) C27 0.0229(12) 0.0154(11) 0.0177(11) -0.0084(9) -0.0044(9) -0.0014(9) C28 0.0188(11) 0.0192(11) 0.0210(12) -0.0125(10) -0.0008(9) -0.0002(9) C29 0.0222(12) 0.0188(11) 0.0158(11) -0.0100(10) 0.0003(9) -0.0009(9) C30 0.0238(13) 0.0289(13) 0.0232(12) -0.0131(11) -0.0069(10) 0.0014(10) C31 0.0266(13) 0.0300(14) 0.0230(13) -0.0109(11) 0.0021(10) -0.0115(11) C32 0.0356(14) 0.0180(12) 0.0251(13) -0.0098(11) -0.0070(11) 0.0020(10) C33 0.0237(13) 0.0274(14) 0.0334(14) -0.0164(12) 0.0023(11) 0.0008(10) C34 0.0281(13) 0.0274(13) 0.0152(11) -0.0102(10) 0.0021(10) -0.0023(10) C35 0.0350(14) 0.0234(13) 0.0164(11) -0.0126(10) -0.0085(10) 0.0082(10) C36 0.0190(12) 0.0363(14) 0.0135(11) -0.0128(11) -0.0013(9) 0.0008(10) C37 0.0227(12) 0.0215(12) 0.0128(11) -0.0061(9) -0.0032(9) -0.0040(9) C38 0.0166(11) 0.0239(12) 0.0134(11) -0.0078(9) -0.0055(8) 0.0035(9) C39 0.0258(13) 0.0238(12) 0.0109(10) -0.0058(9) -0.0037(9) -0.0071(10) C40 0.076(2) 0.0307(16) 0.0310(15) -0.0197(13) -0.0171(15) 0.0201(15) C41 0.0228(14) 0.082(2) 0.0227(14) -0.0244(15) 0.0005(11) 0.0080(14) C42 0.0499(18) 0.0302(15) 0.0184(13) -0.0062(11) -0.0019(12) -0.0143(13) C43 0.0250(14) 0.0479(17) 0.0282(14) -0.0187(13) -0.0108(11) 0.0138(12) C44 0.0479(18) 0.0454(17) 0.0230(14) -0.0099(13) -0.0032(12) -0.0265(14) C45 0.0183(12) 0.0270(13) 0.0302(13) -0.0116(11) 0.0061(10) -0.0028(10) C46 0.0290(15) 0.0387(16) 0.0284(14) -0.0066(13) 0.0092(11) -0.0086(12) C47 0.0412(17) 0.0236(14) 0.0385(16) -0.0034(12) -0.0002(13) -0.0110(12) C48 0.0329(14) 0.0132(11) 0.0244(13) -0.0042(10) -0.0011(10) 0.0009(10) _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 Y1 Cnt1 2.386 . ? Y1 Cnt2 2.388 . ? Y1 O1 2.3951(15) . ? Y1 B1 2.643(3) . ? Y1 C15 2.660(2) . ? Y1 C2 2.660(2) . ? Y1 C3 2.663(2) . ? Y1 C13 2.667(2) . ? Y1 C4 2.669(2) . ? Y1 C14 2.672(2) . ? Y1 C1 2.680(2) . ? Y1 C5 2.684(2) . ? Y1 C11 2.688(2) . ? Y1 C12 2.692(2) . ? Y1 H1 2.25(2) . ? Y1 H2 2.30(3) . ? O1 C24 1.459(3) . ? O1 C21 1.461(3) . ? B1 H1 1.22(2) . ? B1 H2 1.11(3) . ? B1 H3 1.05(4) . ? B1 H4 1.03(3) . ? C1 C5 1.402(4) . ? C1 C2 1.412(4) . ? C1 C6 1.511(4) . ? C2 C3 1.416(4) . ? C2 C7 1.501(4) . ? C3 C4 1.416(3) . ? C3 C8 1.510(3) . ? C4 C5 1.411(3) . ? C4 C9 1.506(3) . ? C5 C10 1.513(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C15 1.415(3) . ? C11 C12 1.417(3) . ? C11 C16 1.503(3) . ? C12 C13 1.419(3) . ? C12 C17 1.505(3) . ? C13 C14 1.411(3) . ? C13 C18 1.511(3) . ? C14 C15 1.428(3) . ? C14 C19 1.503(3) . ? C15 C20 1.509(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.515(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.520(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.510(3) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? Y2 Cnt3 2.389 . ? Y2 Cnt4 2.389 . ? Y2 O2 2.3877(15) . ? Y2 C26 2.642(2) . ? Y2 C36 2.662(2) . ? Y2 C38 2.665(2) . ? Y2 C25 2.667(2) . ? Y2 C37 2.668(2) . ? Y2 C27 2.675(2) . ? Y2 B2 2.679(3) . ? Y2 C39 2.689(2) . ? Y2 C35 2.690(2) . ? Y2 C29 2.698(2) . ? Y2 C28 2.699(2) . ? Y2 H5 2.28(3) . ? Y2 H6 2.30(4) . ? O2 C45 1.459(3) . ? O2 C48 1.465(3) . ? B2 H5 1.18(3) . ? B2 H6 0.94(4) . ? B2 H7 1.06(4) . ? B2 H8 1.01(5) . ? C25 C29 1.416(3) . ? C25 C26 1.419(3) . ? C25 C30 1.502(3) . ? C26 C27 1.417(3) . ? C26 C31 1.505(3) . ? C27 C28 1.419(3) . ? C27 C32 1.508(3) . ? C28 C29 1.422(3) . ? C28 C33 1.514(3) . ? C29 C34 1.505(3) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C39 1.410(3) . ? C35 C36 1.416(3) . ? C35 C40 1.506(3) . ? C36 C37 1.414(3) . ? C36 C41 1.514(3) . ? C37 C38 1.420(3) . ? C37 C42 1.509(3) . ? C38 C39 1.413(3) . ? C38 C43 1.508(3) . ? C39 C44 1.498(3) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.502(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C47 1.510(4) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.513(4) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? 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 Cnt1 Y1 B1 107.4 . . ? Cnt1 Y1 O1 103.8 . . ? Cnt2 Y1 B1 105.9 . . ? Cnt2 Y1 O1 104.7 . . ? Cnt1 Y1 Cnt2 135.0 . . ? O1 Y1 B1 91.49(8) . . ? O1 Y1 C15 87.03(6) . . ? B1 Y1 C15 127.57(9) . . ? O1 Y1 C2 119.53(7) . . ? B1 Y1 C2 84.70(9) . . ? C15 Y1 C2 139.47(8) . . ? O1 Y1 C3 128.36(6) . . ? B1 Y1 C3 112.56(9) . . ? C15 Y1 C3 108.83(7) . . ? C2 Y1 C3 30.86(8) . . ? O1 Y1 C13 130.46(6) . . ? B1 Y1 C13 95.16(9) . . ? C15 Y1 C13 51.10(7) . . ? C2 Y1 C13 109.96(8) . . ? C3 Y1 C13 93.59(7) . . ? O1 Y1 C4 100.60(7) . . ? B1 Y1 C4 134.22(9) . . ? C15 Y1 C4 97.27(7) . . ? C2 Y1 C4 50.91(7) . . ? C3 Y1 C4 30.81(7) . . ? C13 Y1 C4 108.87(7) . . ? O1 Y1 C14 117.78(6) . . ? B1 Y1 C14 125.51(9) . . ? C15 Y1 C14 31.06(7) . . ? C2 Y1 C14 112.72(8) . . ? C3 Y1 C14 85.19(7) . . ? C13 Y1 C14 30.64(7) . . ? C4 Y1 C14 87.07(7) . . ? O1 Y1 C1 88.90(7) . . ? B1 Y1 C1 86.16(9) . . ? C15 Y1 C1 146.09(8) . . ? C2 Y1 C1 30.65(8) . . ? C3 Y1 C1 50.66(7) . . ? C13 Y1 C1 140.45(7) . . ? C4 Y1 C1 50.58(7) . . ? C14 Y1 C1 134.73(7) . . ? O1 Y1 C5 78.18(7) . . ? B1 Y1 C5 114.46(9) . . ? C15 Y1 C5 116.40(8) . . ? C2 Y1 C5 50.43(8) . . ? C3 Y1 C5 50.48(7) . . ? C13 Y1 C5 139.38(7) . . ? C4 Y1 C5 30.57(7) . . ? C14 Y1 C5 115.89(7) . . ? C1 Y1 C5 30.30(8) . . ? O1 Y1 C11 79.75(6) . . ? B1 Y1 C11 97.66(9) . . ? C15 Y1 C11 30.69(7) . . ? C2 Y1 C11 160.61(8) . . ? C3 Y1 C11 135.81(7) . . ? C13 Y1 C11 50.72(7) . . ? C4 Y1 C11 127.82(7) . . ? C14 Y1 C11 50.68(7) . . ? C1 Y1 C11 168.09(8) . . ? C5 Y1 C11 141.13(7) . . ? O1 Y1 C12 104.44(6) . . ? B1 Y1 C12 79.34(9) . . ? C15 Y1 C12 50.80(7) . . ? C2 Y1 C12 133.44(8) . . ? C3 Y1 C12 123.96(7) . . ? C13 Y1 C12 30.71(7) . . ? C4 Y1 C12 137.22(7) . . ? C14 Y1 C12 50.57(7) . . ? C1 Y1 C12 160.42(8) . . ? C5 Y1 C12 166.05(8) . . ? C11 Y1 C12 30.55(7) . . ? O1 Y1 H1 118.9(6) . . ? B1 Y1 H1 27.4(6) . . ? C15 Y1 H1 125.5(6) . . ? C2 Y1 H1 70.6(6) . . ? C3 Y1 H1 91.8(6) . . ? C13 Y1 H1 78.6(6) . . ? C4 Y1 H1 120.4(6) . . ? C14 Y1 H1 108.2(6) . . ? C1 Y1 H1 85.5(6) . . ? C5 Y1 H1 115.6(6) . . ? C11 Y1 H1 103.1(6) . . ? C12 Y1 H1 75.6(6) . . ? O1 Y1 H2 72.7(8) . . ? B1 Y1 H2 24.7(8) . . ? C15 Y1 H2 109.2(8) . . ? C2 Y1 H2 107.8(8) . . ? C3 Y1 H2 137.0(8) . . ? C13 Y1 H2 95.1(7) . . ? C4 Y1 H2 152.0(8) . . ? C14 Y1 H2 120.4(8) . . ? C1 Y1 H2 101.6(8) . . ? C5 Y1 H2 123.6(7) . . ? C11 Y1 H2 78.6(8) . . ? C12 Y1 H2 69.8(8) . . ? H1 Y1 H2 49.4(10) . . ? C24 O1 C21 109.14(17) . . ? C24 O1 Y1 124.56(13) . . ? C21 O1 Y1 126.13(12) . . ? Y1 B1 H1 58.1(11) . . ? Y1 B1 H2 60.2(15) . . ? H1 B1 H2 109.3(19) . . ? Y1 B1 H3 96.2(19) . . ? H1 B1 H3 104(2) . . ? H2 B1 H3 114(2) . . ? Y1 B1 H4 150.7(17) . . ? H1 B1 H4 113(2) . . ? H2 B1 H4 104(2) . . ? H3 B1 H4 113(3) . . ? C5 C1 C2 108.0(2) . . ? C5 C1 C6 125.2(3) . . ? C2 C1 C6 126.0(3) . . ? C5 C1 Y1 74.99(13) . . ? C2 C1 Y1 73.89(14) . . ? C6 C1 Y1 124.84(18) . . ? C1 C2 C3 107.9(2) . . ? C1 C2 C7 126.8(3) . . ? C3 C2 C7 124.9(3) . . ? C1 C2 Y1 75.46(13) . . ? C3 C2 Y1 74.66(13) . . ? C7 C2 Y1 122.13(18) . . ? C2 C3 C4 107.9(2) . . ? C2 C3 C8 124.2(2) . . ? C4 C3 C8 126.8(2) . . ? C2 C3 Y1 74.48(13) . . ? C4 C3 Y1 74.83(13) . . ? C8 C3 Y1 125.81(16) . . ? C5 C4 C3 107.5(2) . . ? C5 C4 C9 124.3(2) . . ? C3 C4 C9 127.6(2) . . ? C5 C4 Y1 75.31(13) . . ? C3 C4 Y1 74.36(13) . . ? C9 C4 Y1 123.17(16) . . ? C1 C5 C4 108.7(2) . . ? C1 C5 C10 125.5(2) . . ? C4 C5 C10 125.0(3) . . ? C1 C5 Y1 74.71(14) . . ? C4 C5 Y1 74.12(13) . . ? C10 C5 Y1 125.39(17) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C7 H7A 109.5 . . ? C2 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C2 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C4 C9 H9A 109.5 . . ? C4 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C4 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C5 C10 H10A 109.5 . . ? C5 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C5 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C15 C11 C12 108.29(19) . . ? C15 C11 C16 126.9(2) . . ? C12 C11 C16 124.5(2) . . ? C15 C11 Y1 73.57(13) . . ? C12 C11 Y1 74.90(13) . . ? C16 C11 Y1 122.37(15) . . ? C11 C12 C13 107.9(2) . . ? C11 C12 C17 126.4(2) . . ? C13 C12 C17 125.1(2) . . ? C11 C12 Y1 74.55(13) . . ? C13 C12 Y1 73.66(12) . . ? C17 C12 Y1 124.44(15) . . ? C14 C13 C12 108.1(2) . . ? C14 C13 C18 126.9(2) . . ? C12 C13 C18 124.7(2) . . ? C14 C13 Y1 74.88(12) . . ? C12 C13 Y1 75.62(12) . . ? C18 C13 Y1 120.59(15) . . ? C13 C14 C15 108.1(2) . . ? C13 C14 C19 126.0(2) . . ? C15 C14 C19 124.0(2) . . ? C13 C14 Y1 74.48(12) . . ? C15 C14 Y1 73.99(12) . . ? C19 C14 Y1 130.05(16) . . ? C11 C15 C14 107.57(19) . . ? C11 C15 C20 127.4(2) . . ? C14 C15 C20 123.8(2) . . ? C11 C15 Y1 75.75(12) . . ? C14 C15 Y1 74.94(12) . . ? C20 C15 Y1 125.38(15) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18A 109.5 . . ? C13 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C13 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C15 C20 H20A 109.5 . . ? C15 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C15 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O1 C21 C22 105.31(18) . . ? O1 C21 H21A 110.7 . . ? C22 C21 H21A 110.7 . . ? O1 C21 H21B 110.7 . . ? C22 C21 H21B 110.7 . . ? H21A C21 H21B 108.8 . . ? C21 C22 C23 102.3(2) . . ? C21 C22 H22A 111.3 . . ? C23 C22 H22A 111.3 . . ? C21 C22 H22B 111.3 . . ? C23 C22 H22B 111.3 . . ? H22A C22 H22B 109.2 . . ? C24 C23 C22 102.5(2) . . ? C24 C23 H23A 111.3 . . ? C22 C23 H23A 111.3 . . ? C24 C23 H23B 111.3 . . ? C22 C23 H23B 111.3 . . ? H23A C23 H23B 109.2 . . ? O1 C24 C23 105.7(2) . . ? O1 C24 H24A 110.6 . . ? C23 C24 H24A 110.6 . . ? O1 C24 H24B 110.6 . . ? C23 C24 H24B 110.6 . . ? H24A C24 H24B 108.7 . . ? Cnt3 Y2 B2 107.1 . . ? Cnt3 Y2 O2 103.8 . . ? Cnt4 Y2 B2 105.6 . . ? Cnt4 Y2 O2 103.5 . . ? Cnt3 Y2 Cnt4 135.6 . . ? O2 Y2 C26 129.94(6) . . ? O2 Y2 C36 122.33(7) . . ? C26 Y2 C36 107.51(7) . . ? O2 Y2 C38 96.59(6) . . ? C26 Y2 C38 112.39(7) . . ? C36 Y2 C38 50.90(7) . . ? O2 Y2 C25 103.95(6) . . ? C26 Y2 C25 31.00(7) . . ? C36 Y2 C25 132.03(7) . . ? C38 Y2 C25 140.42(7) . . ? O2 Y2 C37 126.04(6) . . ? C26 Y2 C37 94.25(7) . . ? C36 Y2 C37 30.76(7) . . ? C38 Y2 C37 30.89(7) . . ? C25 Y2 C37 125.12(7) . . ? O2 Y2 C27 116.50(6) . . ? C26 Y2 C27 30.90(7) . . ? C36 Y2 C27 110.09(7) . . ? C38 Y2 C27 89.78(7) . . ? C25 Y2 C27 50.80(7) . . ? C37 Y2 C27 84.42(7) . . ? O2 Y2 B2 93.31(8) . . ? C26 Y2 B2 95.57(8) . . ? C36 Y2 B2 84.83(9) . . ? C38 Y2 B2 132.30(9) . . ? C25 Y2 B2 80.31(8) . . ? C37 Y2 B2 114.01(9) . . ? C27 Y2 B2 126.25(8) . . ? O2 Y2 C39 77.04(6) . . ? C26 Y2 C39 142.48(7) . . ? C36 Y2 C39 50.61(7) . . ? C38 Y2 C39 30.59(7) . . ? C25 Y2 C39 169.83(7) . . ? C37 Y2 C39 50.64(7) . . ? C27 Y2 C39 119.51(7) . . ? B2 Y2 C39 109.81(9) . . ? O2 Y2 C35 91.80(7) . . ? C26 Y2 C35 138.18(7) . . ? C36 Y2 C35 30.68(7) . . ? C38 Y2 C35 50.54(7) . . ? C25 Y2 C35 157.38(7) . . ? C37 Y2 C35 50.61(7) . . ? C27 Y2 C35 134.85(7) . . ? B2 Y2 C35 82.70(9) . . ? C39 Y2 C35 30.40(7) . . ? O2 Y2 C29 78.97(6) . . ? C26 Y2 C29 50.98(7) . . ? C36 Y2 C29 158.27(7) . . ? C38 Y2 C29 128.55(7) . . ? C25 Y2 C29 30.60(7) . . ? C37 Y2 C29 134.78(7) . . ? C27 Y2 C29 50.65(7) . . ? B2 Y2 C29 99.13(8) . . ? C39 Y2 C29 143.11(7) . . ? C35 Y2 C29 170.66(7) . . ? O2 Y2 C28 86.29(6) . . ? C26 Y2 C28 50.90(7) . . ? C36 Y2 C28 136.79(7) . . ? C38 Y2 C28 98.49(7) . . ? C25 Y2 C28 50.56(7) . . ? C37 Y2 C28 106.93(7) . . ? C27 Y2 C28 30.61(7) . . ? B2 Y2 C28 128.71(8) . . ? C39 Y2 C28 119.88(7) . . ? C35 Y2 C28 148.58(7) . . ? C29 Y2 C28 30.56(7) . . ? O2 Y2 H5 118.9(6) . . ? C26 Y2 H5 75.9(7) . . ? C36 Y2 H5 75.4(6) . . ? C38 Y2 H5 126.0(6) . . ? C25 Y2 H5 71.5(6) . . ? C37 Y2 H5 98.5(6) . . ? C27 Y2 H5 106.3(7) . . ? B2 Y2 H5 25.9(6) . . ? C39 Y2 H5 117.1(6) . . ? C35 Y2 H5 86.7(6) . . ? C29 Y2 H5 98.9(6) . . ? C28 Y2 H5 121.4(6) . . ? O2 Y2 H6 73.9(11) . . ? C26 Y2 H6 104.3(10) . . ? C36 Y2 H6 99.1(11) . . ? C38 Y2 H6 137.8(10) . . ? C25 Y2 H6 80.9(10) . . ? C37 Y2 H6 129.8(11) . . ? C27 Y2 H6 131.6(10) . . ? B2 Y2 H6 20.0(11) . . ? C39 Y2 H6 108.9(10) . . ? C35 Y2 H6 88.1(10) . . ? C29 Y2 H6 90.7(11) . . ? C28 Y2 H6 121.1(11) . . ? H5 Y2 H6 45.0(12) . . ? C45 O2 C48 108.82(17) . . ? C45 O2 Y2 127.65(13) . . ? C48 O2 Y2 123.42(13) . . ? Y2 B2 H5 58.0(12) . . ? Y2 B2 H6 57(2) . . ? H5 B2 H6 111(3) . . ? Y2 B2 H7 144.0(19) . . ? H5 B2 H7 111(2) . . ? H6 B2 H7 109(3) . . ? Y2 B2 H8 109(3) . . ? H5 B2 H8 109(3) . . ? H6 B2 H8 109(3) . . ? H7 B2 H8 107(3) . . ? C29 C25 C26 108.34(19) . . ? C29 C25 C30 124.7(2) . . ? C26 C25 C30 126.4(2) . . ? C29 C25 Y2 75.88(12) . . ? C26 C25 Y2 73.49(12) . . ? C30 C25 Y2 123.39(15) . . ? C27 C26 C25 107.83(19) . . ? C27 C26 C31 125.3(2) . . ? C25 C26 C31 126.7(2) . . ? C27 C26 Y2 75.85(12) . . ? C25 C26 Y2 75.51(12) . . ? C31 C26 Y2 118.97(15) . . ? C26 C27 C28 108.10(19) . . ? C26 C27 C32 126.2(2) . . ? C28 C27 C32 124.1(2) . . ? C26 C27 Y2 73.25(13) . . ? C28 C27 Y2 75.64(13) . . ? C32 C27 Y2 128.25(15) . . ? C27 C28 C29 107.99(19) . . ? C27 C28 C33 123.6(2) . . ? C29 C28 C33 127.1(2) . . ? C27 C28 Y2 73.75(13) . . ? C29 C28 Y2 74.67(13) . . ? C33 C28 Y2 127.51(15) . . ? C25 C29 C28 107.72(19) . . ? C25 C29 C34 124.3(2) . . ? C28 C29 C34 127.8(2) . . ? C25 C29 Y2 73.52(12) . . ? C28 C29 Y2 74.78(13) . . ? C34 C29 Y2 121.13(15) . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C26 C31 H31A 109.5 . . ? C26 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C26 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C29 C34 H34A 109.5 . . ? C29 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C29 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C39 C35 C36 108.0(2) . . ? C39 C35 C40 125.6(3) . . ? C36 C35 C40 125.6(2) . . ? C39 C35 Y2 74.78(13) . . ? C36 C35 Y2 73.56(13) . . ? C40 C35 Y2 125.35(16) . . ? C37 C36 C35 108.1(2) . . ? C37 C36 C41 124.5(2) . . ? C35 C36 C41 127.0(2) . . ? C37 C36 Y2 74.89(13) . . ? C35 C36 Y2 75.76(13) . . ? C41 C36 Y2 121.17(16) . . ? C36 C37 C38 107.7(2) . . ? C36 C37 C42 124.2(2) . . ? C38 C37 C42 126.5(2) . . ? C36 C37 Y2 74.35(13) . . ? C38 C37 Y2 74.42(12) . . ? C42 C37 Y2 128.13(15) . . ? C39 C38 C37 108.0(2) . . ? C39 C38 C43 124.0(2) . . ? C37 C38 C43 127.5(2) . . ? C39 C38 Y2 75.66(12) . . ? C37 C38 Y2 74.69(12) . . ? C43 C38 Y2 122.33(15) . . ? C35 C39 C38 108.2(2) . . ? C35 C39 C44 125.3(2) . . ? C38 C39 C44 125.8(2) . . ? C35 C39 Y2 74.82(13) . . ? C38 C39 Y2 73.75(12) . . ? C44 C39 Y2 124.91(15) . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C36 C41 H41A 109.5 . . ? C36 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C36 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C38 C43 H43A 109.5 . . ? C38 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C38 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O2 C45 C46 105.6(2) . . ? O2 C45 H45A 110.6 . . ? C46 C45 H45A 110.6 . . ? O2 C45 H45B 110.6 . . ? C46 C45 H45B 110.6 . . ? H45A C45 H45B 108.7 . . ? C45 C46 C47 102.2(2) . . ? C45 C46 H46A 111.3 . . ? C47 C46 H46A 111.3 . . ? C45 C46 H46B 111.3 . . ? C47 C46 H46B 111.3 . . ? H46A C46 H46B 109.2 . . ? C46 C47 C48 103.0(2) . . ? C46 C47 H47A 111.2 . . ? C48 C47 H47A 111.2 . . ? C46 C47 H47B 111.2 . . ? C48 C47 H47B 111.2 . . ? H47A C47 H47B 109.1 . . ? O2 C48 C47 105.1(2) . . ? O2 C48 H48A 110.7 . . ? C47 C48 H48A 110.7 . . ? O2 C48 H48B 110.7 . . ? C47 C48 H48B 110.7 . . ? H48A C48 H48B 108.8 . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.610 _refine_diff_density_min -0.309 _refine_diff_density_rms 0.067 data_sd1 _database_code_depnum_ccdc_archive 'CCDC 860318' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H38 B O Y' _chemical_formula_weight 418.24 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' B B 0.0013 0.0007 '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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6457(3) _cell_length_b 16.8105(6) _cell_length_c 16.8419(6) _cell_angle_alpha 65.9645(4) _cell_angle_beta 87.0262(5) _cell_angle_gamma 81.1176(5) _cell_volume 2208.56(14) _cell_formula_units_Z 4 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 9920 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 28.27 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.258 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 2.647 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5244 _exptl_absorpt_correction_T_max 0.7595 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26528 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0303 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 28.31 _reflns_number_total 10477 _reflns_number_gt 8804 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0335P)^2^+0.8523P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap & geom' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10477 _refine_ls_number_parameters 498 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0666 _refine_ls_wR_factor_gt 0.0627 _refine_ls_goodness_of_fit_ref 1.018 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Y1 Y 0.482009(18) 0.251974(10) 0.491339(10) 0.01235(5) Uani 1 1 d . . . O1 O 0.66267(14) 0.17976(8) 0.42202(8) 0.0177(3) Uani 1 1 d . . . B1 B 0.2777(2) 0.16005(14) 0.48616(14) 0.0190(4) Uani 1 1 d . . . H1 H 0.242(3) 0.2124(15) 0.5148(15) 0.036(6) Uiso 1 1 d . . . H2 H 0.322(2) 0.1964(14) 0.4166(14) 0.028(6) Uiso 1 1 d . . . H3 H 0.379(3) 0.1174(15) 0.5249(15) 0.037(6) Uiso 1 1 d . . . H4 H 0.187(3) 0.1246(15) 0.4861(15) 0.039(7) Uiso 1 1 d . . . C1 C 0.4485(2) 0.19837(12) 0.66219(11) 0.0176(4) Uani 1 1 d . . . C2 C 0.5552(2) 0.12877(11) 0.65480(11) 0.0160(3) Uani 1 1 d . . . C3 C 0.6976(2) 0.16195(12) 0.62044(11) 0.0173(4) Uani 1 1 d . . . C4 C 0.6787(2) 0.25163(12) 0.60709(11) 0.0195(4) Uani 1 1 d . . . C5 C 0.5254(2) 0.27371(12) 0.63320(11) 0.0196(4) Uani 1 1 d . . . H5A H 0.4870 0.3286 0.6424 0.023 Uiso 1 1 calc R . . C6 C 0.2873(2) 0.19098(14) 0.70128(13) 0.0264(4) Uani 1 1 d . . . H6A H 0.2967 0.1641 0.7648 0.040 Uiso 1 1 calc R . . H6B H 0.2349 0.1543 0.6818 0.040 Uiso 1 1 calc R . . H6C H 0.2258 0.2498 0.6825 0.040 Uiso 1 1 calc R . . C7 C 0.5296(2) 0.03413(12) 0.68817(12) 0.0223(4) Uani 1 1 d . . . H7A H 0.5633 0.0035 0.7492 0.033 Uiso 1 1 calc R . . H7B H 0.5906 0.0058 0.6536 0.033 Uiso 1 1 calc R . . H7C H 0.4181 0.0315 0.6834 0.033 Uiso 1 1 calc R . . C8 C 0.8479(2) 0.10838(14) 0.61068(13) 0.0253(4) Uani 1 1 d . . . H8A H 0.9055 0.0812 0.6662 0.038 Uiso 1 1 calc R . . H8B H 0.9118 0.1468 0.5659 0.038 Uiso 1 1 calc R . . H8C H 0.8243 0.0623 0.5936 0.038 Uiso 1 1 calc R . . C9 C 0.8052(2) 0.30997(14) 0.57919(13) 0.0298(5) Uani 1 1 d . . . H9A H 0.8871 0.2876 0.6243 0.045 Uiso 1 1 calc R . . H9B H 0.7599 0.3701 0.5706 0.045 Uiso 1 1 calc R . . H9C H 0.8505 0.3101 0.5246 0.045 Uiso 1 1 calc R . . C10 C 0.3143(2) 0.40951(11) 0.44426(12) 0.0170(4) Uani 1 1 d . . . C11 C 0.2821(2) 0.38322(11) 0.37737(11) 0.0165(4) Uani 1 1 d . . . C12 C 0.4221(2) 0.37893(11) 0.33009(11) 0.0170(4) Uani 1 1 d . . . C13 C 0.5401(2) 0.40449(11) 0.36662(12) 0.0180(4) Uani 1 1 d . . . C14 C 0.4729(2) 0.42279(11) 0.43701(12) 0.0172(4) Uani 1 1 d . . . H14A H 0.5224 0.4524 0.4678 0.021 Uiso 1 1 calc R . . C15 C 0.1971(2) 0.42716(13) 0.50655(13) 0.0243(4) Uani 1 1 d . . . H15A H 0.1263 0.4818 0.4753 0.036 Uiso 1 1 calc R . . H15B H 0.2522 0.4331 0.5528 0.036 Uiso 1 1 calc R . . H15C H 0.1364 0.3781 0.5321 0.036 Uiso 1 1 calc R . . C16 C 0.1252(2) 0.37014(13) 0.35431(13) 0.0239(4) Uani 1 1 d . . . H16A H 0.0872 0.4187 0.2995 0.036 Uiso 1 1 calc R . . H16B H 0.0509 0.3690 0.4006 0.036 Uiso 1 1 calc R . . H16C H 0.1352 0.3143 0.3478 0.036 Uiso 1 1 calc R . . C17 C 0.4340(2) 0.35641(13) 0.25205(12) 0.0253(4) Uani 1 1 d . . . H17A H 0.3706 0.4028 0.2042 0.038 Uiso 1 1 calc R . . H17B H 0.3957 0.3002 0.2669 0.038 Uiso 1 1 calc R . . H17C H 0.5436 0.3515 0.2342 0.038 Uiso 1 1 calc R . . C18 C 0.6965(2) 0.42740(13) 0.32816(13) 0.0254(4) Uani 1 1 d . . . H18A H 0.6869 0.4908 0.2922 0.038 Uiso 1 1 calc R . . H18B H 0.7315 0.3948 0.2921 0.038 Uiso 1 1 calc R . . H18C H 0.7730 0.4116 0.3750 0.038 Uiso 1 1 calc R . . C19 C 0.6475(2) 0.09487(12) 0.41975(13) 0.0232(4) Uani 1 1 d . . . H19A H 0.5447 0.0975 0.3948 0.028 Uiso 1 1 calc R . . H19B H 0.6576 0.0474 0.4790 0.028 Uiso 1 1 calc R . . C20 C 0.7795(2) 0.07874(12) 0.36283(12) 0.0212(4) Uani 1 1 d . . . H20A H 0.7470 0.1051 0.3008 0.025 Uiso 1 1 calc R . . H20B H 0.8157 0.0150 0.3808 0.025 Uiso 1 1 calc R . . C21 C 0.9057(2) 0.12455(13) 0.37881(13) 0.0228(4) Uani 1 1 d . . . H21A H 0.9614 0.0882 0.4348 0.027 Uiso 1 1 calc R . . H21B H 0.9825 0.1388 0.3311 0.027 Uiso 1 1 calc R . . C22 C 0.8098(2) 0.20698(12) 0.38085(13) 0.0214(4) Uani 1 1 d . . . H22A H 0.8646 0.2304 0.4150 0.026 Uiso 1 1 calc R . . H22B H 0.7904 0.2530 0.3212 0.026 Uiso 1 1 calc R . . Y2 Y 0.103957(18) 0.732095(10) 0.019216(10) 0.01343(5) Uani 1 1 d . . . O2 O 0.21407(14) 0.82312(8) 0.07000(8) 0.0195(3) Uani 1 1 d . B . B2 B -0.1706(3) 0.80228(16) 0.04215(15) 0.0239(5) Uani 1 1 d . . . H5 H -0.091(3) 0.8525(15) 0.0048(15) 0.036(6) Uiso 1 1 d . . . H6 H -0.119(3) 0.7653(16) 0.1107(16) 0.045(7) Uiso 1 1 d . . . H7 H -0.161(3) 0.7540(15) 0.0119(15) 0.040(7) Uiso 1 1 d . . . H8 H -0.286(3) 0.8330(17) 0.0445(17) 0.056(8) Uiso 1 1 d . . . C23 C 0.0573(2) 0.73594(12) -0.13618(11) 0.0182(4) Uani 1 1 d . . . C24 C 0.0185(2) 0.82505(12) -0.14889(11) 0.0179(4) Uani 1 1 d . . . C25 C 0.1573(2) 0.85579(12) -0.13880(11) 0.0180(4) Uani 1 1 d . . . C26 C 0.2840(2) 0.78589(12) -0.12200(11) 0.0181(4) Uani 1 1 d . . . C27 C 0.2208(2) 0.71233(12) -0.12025(11) 0.0179(4) Uani 1 1 d . . . H27A H 0.2840 0.6572 -0.1202 0.022 Uiso 1 1 calc R . . C28 C -0.0545(2) 0.67926(13) -0.14455(13) 0.0263(4) Uani 1 1 d . . . H28A H -0.0739 0.6945 -0.2062 0.039 Uiso 1 1 calc R . . H28B H -0.1535 0.6893 -0.1166 0.039 Uiso 1 1 calc R . . H28C H -0.0088 0.6171 -0.1163 0.039 Uiso 1 1 calc R . . C29 C -0.1398(2) 0.87992(13) -0.17778(13) 0.0242(4) Uani 1 1 d . . . H29A H -0.1307 0.9281 -0.2347 0.036 Uiso 1 1 calc R . . H29B H -0.1779 0.9043 -0.1353 0.036 Uiso 1 1 calc R . . H29C H -0.2135 0.8430 -0.1821 0.036 Uiso 1 1 calc R . . C30 C 0.1672(2) 0.94904(12) -0.15178(13) 0.0241(4) Uani 1 1 d . . . H30A H 0.1160 0.9900 -0.2069 0.036 Uiso 1 1 calc R . . H30B H 0.2774 0.9570 -0.1530 0.036 Uiso 1 1 calc R . . H30C H 0.1147 0.9607 -0.1039 0.036 Uiso 1 1 calc R . . C31 C 0.4562(2) 0.79205(14) -0.12342(13) 0.0252(4) Uani 1 1 d . . . H31A H 0.4951 0.8072 -0.1828 0.038 Uiso 1 1 calc R . . H31B H 0.5130 0.7353 -0.0846 0.038 Uiso 1 1 calc R . . H31C H 0.4726 0.8377 -0.1039 0.038 Uiso 1 1 calc R . . C32 C 0.0372(2) 0.57388(11) 0.11990(12) 0.0184(4) Uani 1 1 d . . . C33 C 0.0885(2) 0.60309(12) 0.18071(12) 0.0192(4) Uani 1 1 d . . . C34 C 0.2505(2) 0.60944(12) 0.16685(12) 0.0198(4) Uani 1 1 d . . . C35 C 0.2996(2) 0.58502(11) 0.09720(12) 0.0180(4) Uani 1 1 d . . . C36 C 0.1672(2) 0.56266(11) 0.06904(12) 0.0180(4) Uani 1 1 d . . . H36A H 0.1710 0.5311 0.0297 0.022 Uiso 1 1 calc R . . C37 C -0.1257(2) 0.55493(13) 0.11352(13) 0.0243(4) Uani 1 1 d . . . H37A H -0.1373 0.4960 0.1570 0.037 Uiso 1 1 calc R . . H37B H -0.1429 0.5578 0.0553 0.037 Uiso 1 1 calc R . . H37C H -0.2028 0.5987 0.1241 0.037 Uiso 1 1 calc R . . C38 C -0.0046(3) 0.61493(13) 0.25423(12) 0.0271(4) Uani 1 1 d . . . H38A H 0.0229 0.5630 0.3084 0.041 Uiso 1 1 calc R . . H38B H -0.1166 0.6221 0.2419 0.041 Uiso 1 1 calc R . . H38C H 0.0194 0.6673 0.2602 0.041 Uiso 1 1 calc R . . C39 C 0.3554(2) 0.62763(13) 0.22421(13) 0.0259(4) Uani 1 1 d . . . H39A H 0.3793 0.5747 0.2780 0.039 Uiso 1 1 calc R . . H39B H 0.3023 0.6761 0.2383 0.039 Uiso 1 1 calc R . . H39C H 0.4528 0.6439 0.1937 0.039 Uiso 1 1 calc R . . C40 C 0.4647(2) 0.57570(13) 0.06612(13) 0.0247(4) Uani 1 1 d . . . H40A H 0.5243 0.5212 0.1073 0.037 Uiso 1 1 calc R . . H40B H 0.5136 0.6261 0.0620 0.037 Uiso 1 1 calc R . . H40C H 0.4638 0.5738 0.0088 0.037 Uiso 1 1 calc R . . C41 C 0.1353(2) 0.85954(14) 0.12959(14) 0.0280(4) Uani 1 1 d . . . H41A H 0.1213 0.8122 0.1873 0.034 Uiso 1 1 calc R A 1 H41B H 0.0316 0.8934 0.1061 0.034 Uiso 1 1 calc R A 1 C42 C 0.2466(4) 0.9199(3) 0.1356(3) 0.0263(8) Uiso 0.678(8) 1 d P B 1 H42A H 0.2267 0.9792 0.0878 0.032 Uiso 0.678(8) 1 calc PR B 1 H42B H 0.2366 0.9255 0.1920 0.032 Uiso 0.678(8) 1 calc PR B 1 C43 C 0.4071(4) 0.8715(3) 0.1273(2) 0.0254(9) Uiso 0.678(8) 1 d P B 1 H43A H 0.4877 0.9112 0.1094 0.030 Uiso 0.678(8) 1 calc PR B 1 H43B H 0.4407 0.8206 0.1823 0.030 Uiso 0.678(8) 1 calc PR B 1 C42B C 0.2507(8) 0.8878(6) 0.1667(6) 0.0305(19) Uiso 0.322(8) 1 d P B 2 H42C H 0.2990 0.8389 0.2196 0.037 Uiso 0.322(8) 1 calc PR B 2 H42D H 0.2040 0.9374 0.1816 0.037 Uiso 0.322(8) 1 calc PR B 2 C43B C 0.3679(9) 0.9158(6) 0.0964(5) 0.035(2) Uiso 0.322(8) 1 d P B 2 H43C H 0.4711 0.9146 0.1201 0.042 Uiso 0.322(8) 1 calc PR B 2 H43D H 0.3326 0.9755 0.0519 0.042 Uiso 0.322(8) 1 calc PR B 2 C44 C 0.3746(2) 0.84262(14) 0.05744(13) 0.0255(4) Uani 1 1 d . . . H44A H 0.3856 0.8900 -0.0007 0.031 Uiso 1 1 calc R B 1 H44B H 0.4485 0.7896 0.0623 0.031 Uiso 1 1 calc R B 1 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 Y1 0.01128(8) 0.01313(8) 0.01276(8) -0.00523(6) 0.00021(6) -0.00223(6) O1 0.0176(6) 0.0168(6) 0.0214(7) -0.0106(5) 0.0030(5) -0.0030(5) B1 0.0175(10) 0.0197(10) 0.0203(10) -0.0069(8) -0.0009(8) -0.0076(8) C1 0.0187(9) 0.0215(9) 0.0117(8) -0.0059(7) -0.0008(7) -0.0023(7) C2 0.0164(8) 0.0183(9) 0.0120(8) -0.0044(7) -0.0019(6) -0.0034(7) C3 0.0137(8) 0.0239(9) 0.0130(8) -0.0059(7) -0.0025(6) -0.0026(7) C4 0.0205(9) 0.0235(9) 0.0142(9) -0.0055(7) -0.0043(7) -0.0074(7) C5 0.0255(9) 0.0222(9) 0.0146(9) -0.0108(7) -0.0026(7) -0.0032(8) C6 0.0216(10) 0.0335(11) 0.0204(10) -0.0083(9) 0.0055(8) -0.0030(8) C7 0.0226(9) 0.0199(9) 0.0212(10) -0.0041(8) -0.0023(7) -0.0055(8) C8 0.0168(9) 0.0333(11) 0.0213(10) -0.0083(8) -0.0034(7) 0.0032(8) C9 0.0317(11) 0.0343(11) 0.0241(10) -0.0079(9) -0.0038(8) -0.0170(9) C10 0.0154(8) 0.0137(8) 0.0201(9) -0.0061(7) 0.0011(7) 0.0005(7) C11 0.0148(8) 0.0128(8) 0.0180(9) -0.0027(7) -0.0018(7) 0.0001(7) C12 0.0181(8) 0.0146(8) 0.0141(8) -0.0021(7) 0.0000(7) -0.0003(7) C13 0.0160(8) 0.0126(8) 0.0205(9) -0.0027(7) 0.0018(7) -0.0003(7) C14 0.0170(8) 0.0114(8) 0.0225(9) -0.0059(7) -0.0007(7) -0.0025(7) C15 0.0216(9) 0.0230(10) 0.0278(10) -0.0116(8) 0.0047(8) 0.0006(8) C16 0.0173(9) 0.0240(10) 0.0268(10) -0.0066(8) -0.0062(8) -0.0014(8) C17 0.0324(11) 0.0253(10) 0.0151(9) -0.0062(8) 0.0012(8) -0.0007(8) C18 0.0180(9) 0.0200(9) 0.0308(11) -0.0030(8) 0.0056(8) -0.0034(8) C19 0.0246(10) 0.0183(9) 0.0321(11) -0.0153(8) 0.0047(8) -0.0060(8) C20 0.0246(9) 0.0220(9) 0.0190(9) -0.0109(8) 0.0016(7) -0.0019(8) C21 0.0208(9) 0.0258(10) 0.0236(10) -0.0124(8) 0.0044(8) -0.0031(8) C22 0.0206(9) 0.0231(9) 0.0233(10) -0.0110(8) 0.0075(7) -0.0088(8) Y2 0.01253(8) 0.01490(8) 0.01305(8) -0.00627(7) 0.00016(6) -0.00077(6) O2 0.0185(6) 0.0217(7) 0.0225(7) -0.0135(6) 0.0009(5) -0.0021(5) B2 0.0142(10) 0.0313(12) 0.0254(12) -0.0130(10) 0.0027(8) 0.0021(9) C23 0.0206(9) 0.0220(9) 0.0122(8) -0.0076(7) -0.0002(7) -0.0018(7) C24 0.0175(8) 0.0212(9) 0.0123(8) -0.0052(7) -0.0002(7) 0.0006(7) C25 0.0198(9) 0.0185(9) 0.0131(8) -0.0045(7) 0.0019(7) -0.0018(7) C26 0.0170(8) 0.0233(9) 0.0141(8) -0.0080(7) 0.0032(7) -0.0026(7) C27 0.0197(9) 0.0210(9) 0.0135(8) -0.0090(7) 0.0014(7) 0.0015(7) C28 0.0286(10) 0.0301(11) 0.0246(10) -0.0147(9) -0.0050(8) -0.0050(9) C29 0.0218(9) 0.0250(10) 0.0210(10) -0.0060(8) -0.0042(8) 0.0030(8) C30 0.0287(10) 0.0193(9) 0.0222(10) -0.0059(8) 0.0034(8) -0.0058(8) C31 0.0182(9) 0.0326(11) 0.0255(10) -0.0129(9) 0.0057(8) -0.0044(8) C32 0.0215(9) 0.0152(8) 0.0174(9) -0.0050(7) 0.0007(7) -0.0039(7) C33 0.0261(10) 0.0146(8) 0.0150(9) -0.0042(7) -0.0003(7) -0.0030(7) C34 0.0255(10) 0.0149(9) 0.0161(9) -0.0037(7) -0.0058(7) 0.0004(7) C35 0.0184(9) 0.0131(8) 0.0194(9) -0.0044(7) -0.0035(7) 0.0015(7) C36 0.0218(9) 0.0137(8) 0.0188(9) -0.0071(7) -0.0006(7) -0.0016(7) C37 0.0238(10) 0.0255(10) 0.0271(10) -0.0125(8) 0.0049(8) -0.0094(8) C38 0.0398(12) 0.0238(10) 0.0170(9) -0.0076(8) 0.0050(8) -0.0062(9) C39 0.0324(11) 0.0214(10) 0.0225(10) -0.0074(8) -0.0103(8) -0.0006(8) C40 0.0186(9) 0.0208(10) 0.0326(11) -0.0100(8) -0.0026(8) 0.0016(8) C41 0.0279(10) 0.0332(11) 0.0303(11) -0.0222(9) 0.0024(8) -0.0001(9) C44 0.0205(9) 0.0339(11) 0.0280(11) -0.0168(9) 0.0011(8) -0.0090(8) _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 Y1 Cnt1 2.383 . ? Y1 Cnt2 2.377 . ? Y2 Cnt3 2.382 . ? Y2 Cnt4 2.374 . ? Y1 H1 2.24(2) . ? Y1 O1 2.3783(12) . ? Y1 H3 2.40(2) . ? Y1 H2 2.43(2) . ? Y1 B1 2.547(2) . ? Y1 C5 2.6133(17) . ? Y1 C14 2.6242(17) . ? Y1 C10 2.6397(17) . ? Y1 C4 2.6505(17) . ? Y1 C1 2.6566(17) . ? Y1 C13 2.6718(17) . ? Y1 C11 2.6938(17) . ? Y1 C12 2.6986(17) . ? Y1 C3 2.7129(17) . ? Y1 C2 2.7204(17) . ? O1 C22 1.462(2) . ? O1 C19 1.469(2) . ? C1 C5 1.417(3) . ? C1 C2 1.417(2) . ? C1 C6 1.511(2) . ? C2 C3 1.427(2) . ? C2 C7 1.505(2) . ? C3 C4 1.415(3) . ? C3 C8 1.505(2) . ? C4 C5 1.418(3) . ? C4 C9 1.510(3) . ? C10 C14 1.415(2) . ? C10 C11 1.421(3) . ? C10 C15 1.505(2) . ? C11 C12 1.423(2) . ? C11 C16 1.502(2) . ? C12 C13 1.421(3) . ? C12 C17 1.504(3) . ? C13 C14 1.417(3) . ? C13 C18 1.505(2) . ? C19 C20 1.515(3) . ? C20 C21 1.522(3) . ? C21 C22 1.513(3) . ? Y2 H7 2.26(2) . ? Y2 O2 2.3622(12) . ? Y2 H5 2.36(2) . ? Y2 H6 2.54(2) . ? Y2 B2 2.566(2) . ? Y2 C36 2.5953(17) . ? Y2 C27 2.6332(17) . ? Y2 C32 2.6420(17) . ? Y2 C23 2.6421(17) . ? Y2 C35 2.6442(17) . ? Y2 C26 2.6828(17) . ? Y2 C24 2.6945(17) . ? Y2 C25 2.6982(17) . ? Y2 C33 2.7139(18) . ? Y2 C34 2.7172(18) . ? O2 C44 1.460(2) . ? O2 C41 1.465(2) . ? C23 C24 1.412(3) . ? C23 C27 1.417(2) . ? C23 C28 1.507(3) . ? C24 C25 1.422(3) . ? C24 C29 1.508(2) . ? C25 C26 1.423(2) . ? C25 C30 1.507(3) . ? C26 C27 1.416(3) . ? C26 C31 1.506(2) . ? C32 C36 1.414(2) . ? C32 C33 1.418(3) . ? C32 C37 1.510(3) . ? C33 C34 1.421(3) . ? C33 C38 1.506(3) . ? C34 C35 1.418(3) . ? C34 C39 1.505(3) . ? C35 C36 1.418(2) . ? C35 C40 1.502(3) . ? C41 C42B 1.437(7) . ? C41 C42 1.537(4) . ? C42 C43 1.527(5) . ? C43 C44 1.498(3) . ? C42B C43B 1.488(11) . ? C43B C44 1.606(8) . ? 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 Cnt1 Y1 B1 110.8 . . ? Cnt1 Y1 O1 105.5 . . ? Cnt2 Y1 B1 108.5 . . ? Cnt2 Y1 O1 108.5 . . ? Cnt1 Y1 Cnt2 127.3 . . ? Cnt3 Y2 B2 108.1 . . ? Cnt3 Y2 O2 107.8 . . ? Cnt4 Y2 B2 111.5 . . ? Cnt4 Y2 O2 105.4 . . ? Cnt3 Y2 Cnt4 127.6 . . ? H1 Y1 O1 116.6(6) . . ? H1 Y1 H3 45.2(8) . . ? O1 Y1 H3 77.7(5) . . ? H1 Y1 H2 46.7(8) . . ? O1 Y1 H2 74.8(5) . . ? H3 Y1 H2 43.9(7) . . ? H1 Y1 B1 27.1(6) . . ? O1 Y1 B1 89.48(6) . . ? H3 Y1 B1 25.3(6) . . ? H2 Y1 B1 26.7(5) . . ? H1 Y1 C5 100.5(6) . . ? O1 Y1 C5 127.85(5) . . ? H3 Y1 C5 110.6(5) . . ? H2 Y1 C5 146.4(5) . . ? B1 Y1 C5 120.35(6) . . ? H1 Y1 C14 112.1(6) . . ? O1 Y1 C14 116.82(5) . . ? H3 Y1 C14 156.4(6) . . ? H2 Y1 C14 118.8(5) . . ? B1 Y1 C14 131.46(6) . . ? C5 Y1 C14 76.28(6) . . ? H1 Y1 C10 81.0(6) . . ? O1 Y1 C10 135.63(5) . . ? H3 Y1 C10 125.5(6) . . ? H2 Y1 C10 96.5(5) . . ? B1 Y1 C10 101.61(6) . . ? C5 Y1 C10 82.80(6) . . ? C14 Y1 C10 31.18(5) . . ? H1 Y1 C4 127.7(6) . . ? O1 Y1 C4 97.65(5) . . ? H3 Y1 C4 116.4(6) . . ? H2 Y1 C4 159.5(5) . . ? B1 Y1 C4 137.59(6) . . ? C5 Y1 C4 31.23(6) . . ? C14 Y1 C4 81.62(6) . . ? C10 Y1 C4 101.90(6) . . ? H1 Y1 C1 76.3(6) . . ? O1 Y1 C1 125.01(5) . . ? H3 Y1 C1 79.6(5) . . ? H2 Y1 C1 117.3(5) . . ? B1 Y1 C1 90.62(6) . . ? C5 Y1 C1 31.18(6) . . ? C14 Y1 C1 103.37(6) . . ? C10 Y1 C1 97.99(6) . . ? C4 Y1 C1 51.45(5) . . ? H1 Y1 C13 122.6(6) . . ? O1 Y1 C13 87.59(5) . . ? H3 Y1 C13 146.2(6) . . ? H2 Y1 C13 103.0(5) . . ? B1 Y1 C13 126.67(6) . . ? C5 Y1 C13 102.51(6) . . ? C14 Y1 C13 31.02(5) . . ? C10 Y1 C13 51.38(5) . . ? C4 Y1 C13 95.48(6) . . ? C1 Y1 C13 132.58(6) . . ? H1 Y1 C11 71.9(6) . . ? O1 Y1 C11 112.31(5) . . ? H3 Y1 C11 107.4(6) . . ? H2 Y1 C11 68.7(5) . . ? B1 Y1 C11 82.16(6) . . ? C5 Y1 C11 113.33(6) . . ? C14 Y1 C11 50.91(5) . . ? C10 Y1 C11 30.87(5) . . ? C4 Y1 C11 131.18(6) . . ? C1 Y1 C11 122.14(5) . . ? C13 Y1 C11 50.75(5) . . ? H1 Y1 C12 96.5(6) . . ? O1 Y1 C12 85.34(5) . . ? H3 Y1 C12 116.8(6) . . ? H2 Y1 C12 72.9(5) . . ? B1 Y1 C12 96.01(6) . . ? C5 Y1 C12 127.09(6) . . ? C14 Y1 C12 50.94(6) . . ? C10 Y1 C12 51.09(5) . . ? C4 Y1 C12 126.14(6) . . ? C1 Y1 C12 149.07(5) . . ? C13 Y1 C12 30.69(5) . . ? C11 Y1 C12 30.60(5) . . ? H1 Y1 C3 116.7(6) . . ? O1 Y1 C3 79.25(5) . . ? H3 Y1 C3 88.6(6) . . ? H2 Y1 C3 129.3(5) . . ? B1 Y1 C3 112.98(6) . . ? C5 Y1 C3 50.78(6) . . ? C14 Y1 C3 111.66(6) . . ? C10 Y1 C3 131.44(6) . . ? C4 Y1 C3 30.56(6) . . ? C1 Y1 C3 50.72(5) . . ? C13 Y1 C3 118.62(5) . . ? C11 Y1 C3 161.70(6) . . ? C12 Y1 C3 146.75(5) . . ? H1 Y1 C2 86.4(6) . . ? O1 Y1 C2 94.62(5) . . ? H3 Y1 C2 66.3(6) . . ? H2 Y1 C2 110.1(5) . . ? B1 Y1 C2 87.17(6) . . ? C5 Y1 C2 50.73(6) . . ? C14 Y1 C2 126.63(6) . . ? C10 Y1 C2 128.37(5) . . ? C4 Y1 C2 50.70(5) . . ? C1 Y1 C2 30.53(5) . . ? C13 Y1 C2 146.14(6) . . ? C11 Y1 C2 150.78(5) . . ? C12 Y1 C2 176.82(5) . . ? C3 Y1 C2 30.45(5) . . ? C22 O1 C19 108.59(13) . . ? C22 O1 Y1 127.25(10) . . ? C19 O1 Y1 124.02(10) . . ? C5 C1 C2 107.59(16) . . ? C5 C1 C6 126.33(17) . . ? C2 C1 C6 125.88(17) . . ? C5 C1 Y1 72.73(10) . . ? C2 C1 Y1 77.22(10) . . ? C6 C1 Y1 119.96(12) . . ? C1 C2 C3 107.97(15) . . ? C1 C2 C7 125.61(16) . . ? C3 C2 C7 125.99(16) . . ? C1 C2 Y1 72.24(10) . . ? C3 C2 Y1 74.48(10) . . ? C7 C2 Y1 124.97(12) . . ? C4 C3 C2 108.10(15) . . ? C4 C3 C8 125.59(16) . . ? C2 C3 C8 125.90(17) . . ? C4 C3 Y1 72.28(10) . . ? C2 C3 Y1 75.07(10) . . ? C8 C3 Y1 124.29(12) . . ? C3 C4 C5 107.60(16) . . ? C3 C4 C9 125.78(17) . . ? C5 C4 C9 126.33(18) . . ? C3 C4 Y1 77.16(10) . . ? C5 C4 Y1 72.93(10) . . ? C9 C4 Y1 120.70(12) . . ? C1 C5 C4 108.74(16) . . ? C1 C5 Y1 76.10(10) . . ? C4 C5 Y1 75.83(10) . . ? C14 C10 C11 107.52(15) . . ? C14 C10 C15 126.35(17) . . ? C11 C10 C15 125.95(16) . . ? C14 C10 Y1 73.81(10) . . ? C11 C10 Y1 76.67(10) . . ? C15 C10 Y1 119.25(12) . . ? C10 C11 C12 108.16(15) . . ? C10 C11 C16 126.54(16) . . ? C12 C11 C16 125.08(17) . . ? C10 C11 Y1 72.46(10) . . ? C12 C11 Y1 74.89(10) . . ? C16 C11 Y1 122.85(12) . . ? C13 C12 C11 107.91(16) . . ? C13 C12 C17 127.80(17) . . ? C11 C12 C17 124.19(17) . . ? C13 C12 Y1 73.62(10) . . ? C11 C12 Y1 74.52(10) . . ? C17 C12 Y1 120.66(12) . . ? C14 C13 C12 107.57(15) . . ? C14 C13 C18 124.17(17) . . ? C12 C13 C18 127.08(17) . . ? C14 C13 Y1 72.63(10) . . ? C12 C13 Y1 75.70(10) . . ? C18 C13 Y1 127.05(12) . . ? C10 C14 C13 108.82(16) . . ? C10 C14 Y1 75.02(10) . . ? C13 C14 Y1 76.34(10) . . ? O1 C19 C20 105.47(14) . . ? C19 C20 C21 102.51(15) . . ? C22 C21 C20 101.51(15) . . ? O1 C22 C21 105.29(14) . . ? H7 Y2 O2 115.1(6) . . ? H7 Y2 H5 45.8(8) . . ? O2 Y2 H5 72.8(6) . . ? H7 Y2 H6 43.8(8) . . ? O2 Y2 H6 79.3(5) . . ? H5 Y2 H6 43.4(8) . . ? H7 Y2 B2 25.7(6) . . ? O2 Y2 B2 89.48(6) . . ? H5 Y2 B2 26.1(5) . . ? H6 Y2 B2 25.8(6) . . ? H7 Y2 C36 101.8(6) . . ? O2 Y2 C36 128.46(5) . . ? H5 Y2 C36 146.0(6) . . ? H6 Y2 C36 108.5(5) . . ? B2 Y2 C36 119.98(7) . . ? H7 Y2 C27 109.9(6) . . ? O2 Y2 C27 119.01(5) . . ? H5 Y2 C27 120.0(6) . . ? H6 Y2 C27 153.6(6) . . ? B2 Y2 C27 129.11(7) . . ? C36 Y2 C27 76.08(6) . . ? H7 Y2 C32 78.1(6) . . ? O2 Y2 C32 124.19(5) . . ? H5 Y2 C32 116.5(6) . . ? H6 Y2 C32 77.2(5) . . ? B2 Y2 C32 90.58(7) . . ? C36 Y2 C32 31.30(5) . . ? C27 Y2 C32 103.24(6) . . ? H7 Y2 C23 79.0(6) . . ? O2 Y2 C23 134.38(5) . . ? H5 Y2 C23 95.7(6) . . ? H6 Y2 C23 122.4(6) . . ? B2 Y2 C23 98.55(7) . . ? C36 Y2 C23 85.41(6) . . ? C27 Y2 C23 31.16(5) . . ? C32 Y2 C23 100.69(6) . . ? H7 Y2 C35 129.6(6) . . ? O2 Y2 C35 98.44(5) . . ? H5 Y2 C35 158.4(6) . . ? H6 Y2 C35 116.3(6) . . ? B2 Y2 C35 138.67(7) . . ? C36 Y2 C35 31.38(5) . . ? C27 Y2 C35 81.55(6) . . ? C32 Y2 C35 51.68(6) . . ? C23 Y2 C35 104.05(6) . . ? H7 Y2 C26 122.9(6) . . ? O2 Y2 C26 88.94(5) . . ? H5 Y2 C26 106.8(6) . . ? H6 Y2 C26 150.0(6) . . ? B2 Y2 C26 128.35(7) . . ? C36 Y2 C26 100.42(6) . . ? C27 Y2 C26 30.89(5) . . ? C32 Y2 C26 130.97(6) . . ? C23 Y2 C26 51.36(6) . . ? C35 Y2 C26 92.49(6) . . ? H7 Y2 C24 72.2(6) . . ? O2 Y2 C24 109.00(5) . . ? H5 Y2 C24 69.5(6) . . ? H6 Y2 C24 107.3(6) . . ? B2 Y2 C24 81.55(6) . . ? C36 Y2 C24 116.02(6) . . ? C27 Y2 C24 50.67(5) . . ? C32 Y2 C24 126.16(6) . . ? C23 Y2 C24 30.66(5) . . ? C35 Y2 C24 131.84(6) . . ? C26 Y2 C24 50.74(5) . . ? H7 Y2 C25 98.1(6) . . ? O2 Y2 C25 83.57(5) . . ? H5 Y2 C25 76.4(6) . . ? H6 Y2 C25 119.8(6) . . ? B2 Y2 C25 97.99(7) . . ? C36 Y2 C25 126.73(6) . . ? C27 Y2 C25 50.68(5) . . ? C32 Y2 C25 151.16(6) . . ? C23 Y2 C25 50.91(6) . . ? C35 Y2 C25 123.13(6) . . ? C26 Y2 C25 30.67(5) . . ? C24 Y2 C25 30.57(5) . . ? H7 Y2 C33 88.8(6) . . ? O2 Y2 C33 93.59(5) . . ? H5 Y2 C33 108.9(6) . . ? H6 Y2 C33 65.6(6) . . ? B2 Y2 C33 88.30(7) . . ? C36 Y2 C33 50.96(6) . . ? C27 Y2 C33 126.68(6) . . ? C32 Y2 C33 30.67(5) . . ? C23 Y2 C33 131.24(6) . . ? C35 Y2 C33 50.92(6) . . ? C26 Y2 C33 143.32(6) . . ? C24 Y2 C33 155.02(6) . . ? C25 Y2 C33 173.05(6) . . ? H7 Y2 C34 119.1(6) . . ? O2 Y2 C34 79.37(5) . . ? H5 Y2 C34 128.1(6) . . ? H6 Y2 C34 89.3(6) . . ? B2 Y2 C34 114.61(7) . . ? C36 Y2 C34 50.80(6) . . ? C27 Y2 C34 111.74(6) . . ? C32 Y2 C34 50.65(6) . . ? C23 Y2 C34 133.83(6) . . ? C35 Y2 C34 30.64(5) . . ? C26 Y2 C34 115.75(6) . . ? C24 Y2 C34 162.39(6) . . ? C25 Y2 C34 142.74(6) . . ? C33 Y2 C34 30.33(6) . . ? C44 O2 C41 109.09(14) . . ? C44 O2 Y2 126.49(10) . . ? C41 O2 Y2 123.96(11) . . ? C24 C23 C27 107.48(16) . . ? C24 C23 C28 125.56(17) . . ? C27 C23 C28 126.84(17) . . ? C24 C23 Y2 76.72(10) . . ? C27 C23 Y2 74.08(10) . . ? C28 C23 Y2 118.40(12) . . ? C23 C24 C25 108.25(16) . . ? C23 C24 C29 125.20(17) . . ? C25 C24 C29 126.25(17) . . ? C23 C24 Y2 72.62(10) . . ? C25 C24 Y2 74.86(10) . . ? C29 C24 Y2 123.48(12) . . ? C24 C25 C26 108.17(16) . . ? C24 C25 C30 124.79(16) . . ? C26 C25 C30 126.84(17) . . ? C24 C25 Y2 74.57(10) . . ? C26 C25 Y2 74.07(10) . . ? C30 C25 Y2 121.39(12) . . ? C27 C26 C25 107.00(16) . . ? C27 C26 C31 124.86(16) . . ? C25 C26 C31 127.12(17) . . ? C27 C26 Y2 72.62(10) . . ? C25 C26 Y2 75.27(10) . . ? C31 C26 Y2 126.54(12) . . ? C26 C27 C23 109.08(16) . . ? C26 C27 Y2 76.49(10) . . ? C23 C27 Y2 74.77(10) . . ? C36 C32 C33 107.70(16) . . ? C36 C32 C37 126.50(17) . . ? C33 C32 C37 125.76(17) . . ? C36 C32 Y2 72.53(10) . . ? C33 C32 Y2 77.47(10) . . ? C37 C32 Y2 117.79(12) . . ? C32 C33 C34 107.76(16) . . ? C32 C33 C38 126.75(17) . . ? C34 C33 C38 125.11(17) . . ? C32 C33 Y2 71.86(10) . . ? C34 C33 Y2 74.96(10) . . ? C38 C33 Y2 124.47(12) . . ? C35 C34 C33 108.52(16) . . ? C35 C34 C39 125.94(17) . . ? C33 C34 C39 125.10(17) . . ? C35 C34 Y2 71.84(10) . . ? C33 C34 Y2 74.71(10) . . ? C39 C34 Y2 125.41(12) . . ? C36 C35 C34 107.10(16) . . ? C36 C35 C40 126.78(17) . . ? C34 C35 C40 125.83(17) . . ? C36 C35 Y2 72.41(10) . . ? C34 C35 Y2 77.52(10) . . ? C40 C35 Y2 120.61(12) . . ? C32 C36 C35 108.92(16) . . ? C32 C36 Y2 76.17(10) . . ? C35 C36 Y2 76.22(10) . . ? C42B C41 O2 108.3(3) . . ? C42B C41 C42 22.0(3) . . ? O2 C41 C42 103.83(18) . . ? C43 C42 C41 102.3(3) . . ? C44 C43 C42 101.0(3) . . ? C41 C42B C43B 103.7(6) . . ? C42B C43B C44 102.0(6) . . ? O2 C44 C43 106.37(17) . . ? O2 C44 C43B 101.7(3) . . ? C43 C44 C43B 27.7(3) . . ? _diffrn_measured_fraction_theta_max 0.953 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.534 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.060 #===END data_sd11 _database_code_depnum_ccdc_archive 'CCDC 860319' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H42 B Sc' _chemical_formula_weight 410.37 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7158(4) _cell_length_b 13.6441(5) _cell_length_c 17.6253(6) _cell_angle_alpha 102.9444(5) _cell_angle_beta 99.0856(5) _cell_angle_gamma 104.3286(5) _cell_volume 2370.41(15) _cell_formula_units_Z 4 _cell_measurement_temperature 88(2) _cell_measurement_reflns_used 9924 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.28 _exptl_crystal_description polyhedron _exptl_crystal_colour colourless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.319 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9302 _exptl_absorpt_correction_T_max 0.9477 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 88(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method 'phi and omega' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 27070 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 27.10 _reflns_number_total 10393 _reflns_number_gt 8670 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX2' _computing_cell_refinement 'Bruker SMART APEX2/SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0501P)^2^+2.3842P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap & geom' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10393 _refine_ls_number_parameters 617 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.1210 _refine_ls_wR_factor_gt 0.1128 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.76588(3) 0.70353(3) 0.946250(19) 0.01566(9) Uani 1 1 d . . . B1 B 0.6818(2) 0.81538(16) 1.05476(12) 0.0190(4) Uani 1 1 d . A . H1 H 0.776(2) 0.8387(18) 1.0236(14) 0.031(6) Uiso 1 1 d . A . H2 H 0.636(2) 0.7217(17) 1.0158(13) 0.025(6) Uiso 1 1 d . A . C1 C 0.77669(19) 0.75080(16) 0.82023(11) 0.0235(4) Uani 1 1 d . A . C2 C 0.67180(18) 0.78654(14) 0.84495(10) 0.0178(4) Uani 1 1 d . A . C3 C 0.56903(18) 0.69700(14) 0.84415(10) 0.0185(4) Uani 1 1 d . A . C4 C 0.6108(2) 0.60634(15) 0.81871(11) 0.0235(4) Uani 1 1 d . A . C5 C 0.7377(2) 0.64027(17) 0.80322(11) 0.0265(4) Uani 1 1 d . A . H5A H 0.7849 0.5931 0.7760 0.032 Uiso 1 1 calc R . . C6 C 0.9008(2) 0.8207(2) 0.80806(15) 0.0373(5) Uani 1 1 d . . . H6A H 0.8773 0.8558 0.7675 0.056 Uiso 1 1 calc R A . H6B H 0.9575 0.7779 0.7902 0.056 Uiso 1 1 calc R . . H6C H 0.9484 0.8737 0.8585 0.056 Uiso 1 1 calc R . . C7 C 0.6683(2) 0.89845(15) 0.85907(11) 0.0229(4) Uani 1 1 d . . . H7A H 0.7074 0.9292 0.8200 0.034 Uiso 1 1 calc R A . H7B H 0.7188 0.9390 0.9132 0.034 Uiso 1 1 calc R . . H7C H 0.5765 0.9002 0.8533 0.034 Uiso 1 1 calc R . . C8 C 0.43415(18) 0.69499(16) 0.85915(11) 0.0237(4) Uani 1 1 d . . . H8A H 0.3683 0.6316 0.8230 0.036 Uiso 1 1 calc R A . H8B H 0.4125 0.7575 0.8496 0.036 Uiso 1 1 calc R . . H8C H 0.4338 0.6945 0.9146 0.036 Uiso 1 1 calc R . . C9 C 0.5295(2) 0.49434(16) 0.80553(14) 0.0354(5) Uani 1 1 d . . . H9A H 0.4458 0.4798 0.7672 0.053 Uiso 1 1 calc R A . H9B H 0.5114 0.4838 0.8564 0.053 Uiso 1 1 calc R . . H9C H 0.5783 0.4465 0.7844 0.053 Uiso 1 1 calc R . . C10 C 0.9922(5) 0.7211(4) 1.0087(4) 0.0309(13) Uiso 0.50 1 d P A 1 C11 C 0.9580(5) 0.6317(5) 0.9430(3) 0.0268(11) Uiso 0.50 1 d P A 1 C12 C 0.8544(5) 0.5532(3) 0.9550(3) 0.0169(9) Uiso 0.50 1 d P A 1 C13 C 0.8252(4) 0.5928(3) 1.0289(3) 0.0136(9) Uiso 0.50 1 d P A 1 C14 C 0.9112(5) 0.6969(4) 1.0620(3) 0.0209(12) Uiso 0.50 1 d P A 1 H14A H 0.9231 0.7410 1.1176 0.025 Uiso 0.50 1 calc PR A 1 C15 C 1.0954(7) 0.8284(6) 1.0295(5) 0.0681(18) Uiso 0.50 1 d P A 1 H15A H 1.1745 0.8287 1.0662 0.102 Uiso 0.50 1 calc PR A 1 H15B H 1.0591 0.8831 1.0551 0.102 Uiso 0.50 1 calc PR A 1 H15C H 1.1189 0.8423 0.9806 0.102 Uiso 0.50 1 calc PR A 1 C16 C 1.0375(7) 0.6244(6) 0.8805(4) 0.0638(17) Uiso 0.50 1 d P A 1 H16A H 1.1094 0.5956 0.8967 0.096 Uiso 0.50 1 calc PR A 1 H16B H 1.0747 0.6946 0.8743 0.096 Uiso 0.50 1 calc PR A 1 H16C H 0.9805 0.5781 0.8295 0.096 Uiso 0.50 1 calc PR A 1 C17 C 0.8089(5) 0.4433(4) 0.9011(3) 0.0384(11) Uiso 0.50 1 d P A 1 H17A H 0.8731 0.4061 0.9143 0.058 Uiso 0.50 1 calc PR A 1 H17B H 0.8011 0.4455 0.8454 0.058 Uiso 0.50 1 calc PR A 1 H17C H 0.7226 0.4063 0.9083 0.058 Uiso 0.50 1 calc PR A 1 C18 C 0.7241(5) 0.5310(4) 1.0633(3) 0.0334(10) Uiso 0.50 1 d P A 1 H18A H 0.7590 0.4800 1.0842 0.050 Uiso 0.50 1 calc PR A 1 H18B H 0.6436 0.4936 1.0215 0.050 Uiso 0.50 1 calc PR A 1 H18C H 0.7035 0.5788 1.1067 0.050 Uiso 0.50 1 calc PR A 1 C10B C 0.9840(4) 0.7295(3) 1.0321(3) 0.0118(9) Uiso 0.50 1 d P A 2 C11B C 0.9846(4) 0.6650(4) 0.9577(3) 0.0142(9) Uiso 0.50 1 d P A 2 C12B C 0.8874(5) 0.5669(4) 0.9427(3) 0.0195(10) Uiso 0.50 1 d P A 2 C13B C 0.8251(5) 0.5715(4) 1.0074(3) 0.0249(12) Uiso 0.50 1 d P A 2 C14B C 0.8859(5) 0.6716(4) 1.0638(3) 0.0192(11) Uiso 0.50 1 d P A 2 H14B H 0.8727 0.6925 1.1194 0.023 Uiso 0.50 1 calc PR A 2 C15B C 1.0794(4) 0.8381(3) 1.0674(3) 0.0230(8) Uiso 0.50 1 d P A 2 H15D H 1.1660 0.8328 1.0906 0.035 Uiso 0.50 1 calc PR A 2 H15E H 1.0465 0.8780 1.1092 0.035 Uiso 0.50 1 calc PR A 2 H15F H 1.0877 0.8741 1.0254 0.035 Uiso 0.50 1 calc PR A 2 C16B C 1.0794(5) 0.6805(4) 0.9042(3) 0.0302(9) Uiso 0.50 1 d P A 2 H16D H 1.1551 0.6563 0.9217 0.045 Uiso 0.50 1 calc PR A 2 H16E H 1.1104 0.7554 0.9069 0.045 Uiso 0.50 1 calc PR A 2 H16F H 1.0347 0.6400 0.8491 0.045 Uiso 0.50 1 calc PR A 2 C17B C 0.8602(5) 0.4644(4) 0.8802(3) 0.0367(10) Uiso 0.50 1 d P A 2 H17D H 0.9203 0.4258 0.8974 0.055 Uiso 0.50 1 calc PR A 2 H17E H 0.8741 0.4784 0.8295 0.055 Uiso 0.50 1 calc PR A 2 H17F H 0.7686 0.4222 0.8730 0.055 Uiso 0.50 1 calc PR A 2 C18B C 0.7132(6) 0.4896(5) 1.0229(4) 0.0467(12) Uiso 0.50 1 d P A 2 H18D H 0.7338 0.4225 1.0153 0.070 Uiso 0.50 1 calc PR A 2 H18E H 0.6304 0.4803 0.9855 0.070 Uiso 0.50 1 calc PR A 2 H18F H 0.7038 0.5136 1.0778 0.070 Uiso 0.50 1 calc PR A 2 C19 C 0.58386(18) 0.88538(14) 1.04030(11) 0.0189(4) Uani 1 1 d . . . H19A H 0.5559 0.8751 0.9815 0.023 Uiso 1 1 calc R A . C20 C 0.4593(2) 0.84957(17) 1.07238(13) 0.0291(4) Uani 1 1 d . A . H20A H 0.4063 0.8990 1.0682 0.035 Uiso 1 1 calc R . . H20B H 0.4053 0.7794 1.0374 0.035 Uiso 1 1 calc R . . C21 C 0.4848(2) 0.84299(17) 1.15893(13) 0.0352(5) Uani 1 1 d . . . H21A H 0.5095 0.9149 1.1954 0.042 Uiso 1 1 calc R A . H21B H 0.4018 0.8017 1.1687 0.042 Uiso 1 1 calc R . . C22 C 0.5933(3) 0.79267(17) 1.17878(13) 0.0373(6) Uani 1 1 d . A . H22A H 0.5575 0.7157 1.1546 0.045 Uiso 1 1 calc R . . H22B H 0.6170 0.8050 1.2374 0.045 Uiso 1 1 calc R . . C23 C 0.7203(2) 0.83287(16) 1.15027(11) 0.0281(4) Uani 1 1 d . . . H23A H 0.7804 0.7897 1.1615 0.034 Uiso 1 1 calc R A . C24 C 0.7962(2) 0.94987(16) 1.19077(12) 0.0287(4) Uani 1 1 d . A . H24A H 0.8122 0.9614 1.2494 0.034 Uiso 1 1 calc R . . H24B H 0.8835 0.9648 1.1767 0.034 Uiso 1 1 calc R . . C25 C 0.7278(2) 1.02918(15) 1.16893(12) 0.0251(4) Uani 1 1 d . . . H25A H 0.7937 1.0996 1.1849 0.030 Uiso 1 1 calc R A . H25B H 0.6590 1.0332 1.1999 0.030 Uiso 1 1 calc R . . C26 C 0.6637(2) 1.00197(14) 1.07975(11) 0.0231(4) Uani 1 1 d . A . H26A H 0.7340 1.0213 1.0509 0.028 Uiso 1 1 calc R . . H26B H 0.6040 1.0459 1.0729 0.028 Uiso 1 1 calc R . . Sc2 Sc 0.30521(3) 0.73420(3) 0.52941(2) 0.01656(9) Uani 1 1 d . . . B2 B 0.1424(2) 0.75686(16) 0.41410(13) 0.0192(4) Uani 1 1 d . B . H3 H 0.126(2) 0.6985(18) 0.4576(13) 0.026(6) Uiso 1 1 d . B . H4 H 0.263(2) 0.8031(18) 0.4431(14) 0.027(6) Uiso 1 1 d . B . C27 C 0.4187(2) 0.88477(19) 0.64493(14) 0.0385(6) Uani 1 1 d . B . C28 C 0.2982(2) 0.90464(15) 0.61682(12) 0.0275(4) Uani 1 1 d . B . C29 C 0.19339(18) 0.82518(14) 0.62677(10) 0.0178(4) Uani 1 1 d . B . C30 C 0.24916(19) 0.75596(15) 0.66053(11) 0.0223(4) Uani 1 1 d . B . C31 C 0.3884(2) 0.79442(19) 0.67244(12) 0.0352(5) Uani 1 1 d . B . H31A H 0.4541 0.7691 0.7035 0.042 Uiso 1 1 calc R . . C32 C 0.5541(3) 0.9550(3) 0.64826(19) 0.0727(12) Uani 1 1 d . . . H32A H 0.5685 1.0245 0.6849 0.109 Uiso 1 1 calc R B . H32B H 0.5597 0.9623 0.5947 0.109 Uiso 1 1 calc R . . H32C H 0.6217 0.9238 0.6673 0.109 Uiso 1 1 calc R . . C33 C 0.2893(3) 1.00081(16) 0.59111(16) 0.0447(7) Uani 1 1 d . . . H33A H 0.3435 1.0639 0.6333 0.067 Uiso 1 1 calc R B . H33B H 0.1971 1.0017 0.5812 0.067 Uiso 1 1 calc R . . H33C H 0.3216 0.9996 0.5420 0.067 Uiso 1 1 calc R . . C34 C 0.04961(18) 0.81948(15) 0.61541(11) 0.0216(4) Uani 1 1 d . . . H34A H 0.0221 0.8188 0.6658 0.032 Uiso 1 1 calc R B . H34B H -0.0031 0.7551 0.5740 0.032 Uiso 1 1 calc R . . H34C H 0.0360 0.8808 0.5990 0.032 Uiso 1 1 calc R . . C35 C 0.1725(2) 0.66589(18) 0.68526(13) 0.0334(5) Uani 1 1 d . . . H35A H 0.1450 0.6928 0.7343 0.050 Uiso 1 1 calc R B . H35B H 0.2280 0.6207 0.6950 0.050 Uiso 1 1 calc R . . H35C H 0.0940 0.6251 0.6427 0.050 Uiso 1 1 calc R . . C36 C 0.2992(7) 0.5536(5) 0.4631(6) 0.0150(13) Uani 0.50 1 d P B 1 C37 C 0.3810(8) 0.5720(5) 0.5391(4) 0.0151(10) Uani 0.50 1 d P B 1 C38 C 0.4976(6) 0.6523(5) 0.5461(4) 0.0160(8) Uani 0.50 1 d P B 1 C39 C 0.4890(6) 0.6843(4) 0.4757(6) 0.0163(10) Uani 0.50 1 d P B 1 C40 C 0.3663(9) 0.6232(7) 0.4238(3) 0.0161(10) Uani 0.50 1 d P B 1 H40A H 0.3409 0.6182 0.3657 0.019 Uiso 0.50 1 calc PR B 1 C41 C 0.1684(4) 0.4698(3) 0.4258(3) 0.0308(9) Uani 0.50 1 d P B 1 H41A H 0.1842 0.4039 0.4000 0.046 Uiso 0.50 1 calc PR B 1 H41B H 0.1163 0.4924 0.3859 0.046 Uiso 0.50 1 calc PR B 1 H41C H 0.1199 0.4587 0.4674 0.046 Uiso 0.50 1 calc PR B 1 C42 C 0.3571(5) 0.5088(3) 0.5986(3) 0.0289(9) Uani 0.50 1 d P B 1 H42A H 0.4006 0.4533 0.5901 0.043 Uiso 0.50 1 calc PR B 1 H42B H 0.2618 0.4770 0.5912 0.043 Uiso 0.50 1 calc PR B 1 H42C H 0.3933 0.5553 0.6530 0.043 Uiso 0.50 1 calc PR B 1 C43 C 0.6199(4) 0.6842(3) 0.6130(3) 0.0280(9) Uani 0.50 1 d P B 1 H43A H 0.6573 0.6252 0.6107 0.042 Uiso 0.50 1 calc PR B 1 H43B H 0.5961 0.7034 0.6646 0.042 Uiso 0.50 1 calc PR B 1 H43C H 0.6855 0.7447 0.6070 0.042 Uiso 0.50 1 calc PR B 1 C44 C 0.5920(4) 0.7648(4) 0.4550(3) 0.0327(10) Uani 0.50 1 d P B 1 H44A H 0.6557 0.7320 0.4340 0.049 Uiso 0.50 1 calc PR B 1 H44B H 0.6381 0.8227 0.5030 0.049 Uiso 0.50 1 calc PR B 1 H44C H 0.5492 0.7921 0.4144 0.049 Uiso 0.50 1 calc PR B 1 C36B C 0.3104(7) 0.5540(6) 0.4953(5) 0.0169(14) Uani 0.50 1 d P B 2 C37B C 0.4331(9) 0.6129(6) 0.5486(3) 0.0159(10) Uani 0.50 1 d P B 2 C38B C 0.5054(6) 0.6838(4) 0.5120(6) 0.0157(10) Uani 0.50 1 d P B 2 C39B C 0.4294(9) 0.6671(5) 0.4343(4) 0.0157(9) Uani 0.50 1 d P B 2 C40B C 0.3093(7) 0.5870(5) 0.4243(3) 0.0155(10) Uani 0.50 1 d P B 2 H40B H 0.2408 0.5531 0.3733 0.019 Uiso 0.50 1 calc PR B 2 C41B C 0.2039(4) 0.4687(3) 0.5080(3) 0.0268(8) Uani 0.50 1 d P B 2 H41D H 0.2335 0.4059 0.5058 0.040 Uiso 0.50 1 calc PR B 2 H41E H 0.1237 0.4515 0.4662 0.040 Uiso 0.50 1 calc PR B 2 H41F H 0.1848 0.4928 0.5604 0.040 Uiso 0.50 1 calc PR B 2 C42B C 0.4840(4) 0.5902(3) 0.6252(2) 0.0264(8) Uani 0.50 1 d P B 2 H42D H 0.5147 0.5277 0.6133 0.040 Uiso 0.50 1 calc PR B 2 H42E H 0.4129 0.5775 0.6539 0.040 Uiso 0.50 1 calc PR B 2 H42F H 0.5576 0.6505 0.6586 0.040 Uiso 0.50 1 calc PR B 2 C43B C 0.6452(4) 0.7532(3) 0.5444(3) 0.0283(9) Uani 0.50 1 d P B 2 H43D H 0.7061 0.7138 0.5283 0.043 Uiso 0.50 1 calc PR B 2 H43E H 0.6628 0.7766 0.6028 0.043 Uiso 0.50 1 calc PR B 2 H43F H 0.6579 0.8146 0.5231 0.043 Uiso 0.50 1 calc PR B 2 C44B C 0.4720(4) 0.7215(3) 0.3727(2) 0.0226(8) Uani 0.50 1 d P B 2 H44D H 0.5476 0.7012 0.3567 0.034 Uiso 0.50 1 calc PR B 2 H44E H 0.4974 0.7979 0.3957 0.034 Uiso 0.50 1 calc PR B 2 H44F H 0.3985 0.7005 0.3259 0.034 Uiso 0.50 1 calc PR B 2 C45 C 0.0518(2) 0.83493(16) 0.42053(12) 0.0252(4) Uani 1 1 d . . . H45A H 0.0684 0.8749 0.4779 0.030 Uiso 1 1 calc R B . C46 C -0.0944(2) 0.7689(2) 0.39297(15) 0.0371(6) Uani 1 1 d . B . H46A H -0.1157 0.7297 0.4325 0.045 Uiso 1 1 calc R . . H46B H -0.1495 0.8175 0.3933 0.045 Uiso 1 1 calc R . . C47 C -0.1336(2) 0.6903(2) 0.31016(15) 0.0377(6) Uani 1 1 d . . . H47A H -0.1435 0.7288 0.2693 0.045 Uiso 1 1 calc R B . H47B H -0.2208 0.6397 0.3045 0.045 Uiso 1 1 calc R . . C48 C -0.0347(2) 0.62882(16) 0.29354(14) 0.0327(5) Uani 1 1 d . B . H48A H -0.0543 0.5950 0.2354 0.039 Uiso 1 1 calc R . . H48B H -0.0484 0.5720 0.3206 0.039 Uiso 1 1 calc R . . C49 C 0.11241(19) 0.69466(15) 0.32073(12) 0.0231(4) Uani 1 1 d . . . H49A H 0.1678 0.6455 0.3146 0.028 Uiso 1 1 calc R B . C50 C 0.1529(2) 0.77463(16) 0.27283(12) 0.0264(4) Uani 1 1 d . B . H50A H 0.2504 0.8042 0.2876 0.032 Uiso 1 1 calc R . . H50B H 0.1278 0.7365 0.2153 0.032 Uiso 1 1 calc R . . C51 C 0.0922(2) 0.86577(16) 0.28501(12) 0.0284(4) Uani 1 1 d . . . H51A H -0.0002 0.8402 0.2535 0.034 Uiso 1 1 calc R B . H51B H 0.1416 0.9213 0.2640 0.034 Uiso 1 1 calc R . . C52 C 0.0931(3) 0.91429(16) 0.37263(13) 0.0330(5) Uani 1 1 d . B . H52A H 0.0329 0.9589 0.3740 0.040 Uiso 1 1 calc R . . H52B H 0.1833 0.9608 0.3998 0.040 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 0.01639(17) 0.01539(16) 0.01492(16) 0.00488(12) 0.00107(12) 0.00508(12) B1 0.0254(10) 0.0163(9) 0.0143(9) 0.0039(7) 0.0013(8) 0.0067(8) C1 0.0240(10) 0.0315(10) 0.0179(9) 0.0109(8) 0.0054(7) 0.0095(8) C2 0.0197(9) 0.0200(9) 0.0133(8) 0.0072(7) 0.0007(7) 0.0047(7) C3 0.0202(9) 0.0196(9) 0.0127(8) 0.0051(7) -0.0015(7) 0.0034(7) C4 0.0325(11) 0.0195(9) 0.0147(9) 0.0035(7) -0.0022(7) 0.0067(8) C5 0.0367(11) 0.0323(11) 0.0149(9) 0.0066(8) 0.0049(8) 0.0184(9) C6 0.0306(12) 0.0527(15) 0.0397(13) 0.0265(11) 0.0176(10) 0.0136(10) C7 0.0265(10) 0.0213(9) 0.0199(9) 0.0087(7) 0.0020(7) 0.0049(8) C8 0.0179(9) 0.0281(10) 0.0203(9) 0.0076(8) -0.0012(7) 0.0007(7) C9 0.0452(13) 0.0195(10) 0.0309(11) 0.0042(8) -0.0091(10) 0.0039(9) C19 0.0218(9) 0.0195(9) 0.0154(8) 0.0046(7) 0.0030(7) 0.0072(7) C20 0.0276(11) 0.0294(11) 0.0281(11) 0.0032(8) 0.0098(8) 0.0062(8) C21 0.0448(13) 0.0273(11) 0.0286(11) 0.0030(9) 0.0197(10) -0.0009(10) C22 0.0687(17) 0.0236(10) 0.0184(10) 0.0089(8) 0.0130(10) 0.0066(10) C23 0.0449(12) 0.0249(10) 0.0162(9) 0.0060(8) 0.0011(8) 0.0166(9) C24 0.0323(11) 0.0309(11) 0.0173(9) 0.0017(8) -0.0018(8) 0.0083(9) C25 0.0298(10) 0.0189(9) 0.0219(10) 0.0007(7) 0.0062(8) 0.0029(8) C26 0.0304(10) 0.0177(9) 0.0232(10) 0.0063(7) 0.0064(8) 0.0096(8) Sc2 0.01405(16) 0.01472(17) 0.01745(17) -0.00068(13) 0.00344(13) 0.00275(12) B2 0.0162(9) 0.0168(9) 0.0233(10) 0.0044(8) 0.0042(8) 0.0036(7) C27 0.0189(10) 0.0378(13) 0.0353(12) -0.0229(10) 0.0072(9) -0.0042(9) C28 0.0278(10) 0.0175(9) 0.0291(10) -0.0075(8) 0.0138(8) 0.0003(8) C29 0.0194(9) 0.0165(8) 0.0156(8) 0.0000(7) 0.0050(7) 0.0051(7) C30 0.0248(10) 0.0264(10) 0.0140(8) -0.0006(7) 0.0008(7) 0.0123(8) C31 0.0239(10) 0.0498(14) 0.0192(10) -0.0153(9) -0.0072(8) 0.0185(10) C32 0.0259(13) 0.074(2) 0.068(2) -0.0483(17) 0.0214(13) -0.0209(13) C33 0.0691(18) 0.0145(10) 0.0471(14) -0.0008(9) 0.0369(13) -0.0004(10) C34 0.0202(9) 0.0264(10) 0.0225(9) 0.0091(8) 0.0079(7) 0.0105(8) C35 0.0543(14) 0.0347(12) 0.0226(10) 0.0138(9) 0.0132(10) 0.0252(11) C36 0.014(2) 0.012(2) 0.019(3) 0.006(3) 0.002(3) 0.0027(15) C37 0.018(3) 0.013(3) 0.018(3) 0.007(2) 0.006(3) 0.008(2) C38 0.015(3) 0.015(2) 0.020(3) 0.006(2) 0.005(2) 0.005(2) C39 0.014(3) 0.017(2) 0.017(3) 0.004(3) 0.002(3) 0.005(2) C40 0.020(3) 0.018(3) 0.012(2) 0.005(3) 0.003(3) 0.010(2) C41 0.023(2) 0.0191(19) 0.040(2) -0.0012(17) -0.0005(18) 0.0012(16) C42 0.046(3) 0.023(2) 0.030(2) 0.0157(17) 0.0176(19) 0.0196(18) C43 0.023(2) 0.029(2) 0.029(2) 0.0010(17) -0.0019(16) 0.0137(17) C44 0.026(2) 0.033(2) 0.047(3) 0.019(2) 0.020(2) 0.0102(18) C36B 0.027(4) 0.014(2) 0.016(3) 0.010(3) 0.007(4) 0.011(2) C37B 0.020(3) 0.015(3) 0.015(2) 0.007(3) 0.004(3) 0.007(2) C38B 0.015(2) 0.016(2) 0.015(3) 0.002(3) 0.001(3) 0.0061(16) C39B 0.017(3) 0.011(2) 0.019(3) 0.002(2) 0.006(3) 0.005(2) C40B 0.018(3) 0.010(2) 0.015(3) 0.000(2) 0.002(2) 0.003(2) C41B 0.035(2) 0.0160(18) 0.030(2) 0.0071(16) 0.0113(18) 0.0051(16) C42B 0.034(2) 0.031(2) 0.0196(19) 0.0092(16) 0.0018(16) 0.0198(18) C43B 0.0168(18) 0.031(2) 0.033(2) -0.0002(17) 0.0024(16) 0.0079(16) C44B 0.027(2) 0.0217(18) 0.0249(19) 0.0106(15) 0.0134(16) 0.0096(15) C45 0.0345(11) 0.0230(10) 0.0279(10) 0.0128(8) 0.0154(9) 0.0152(8) C46 0.0269(11) 0.0590(15) 0.0499(14) 0.0396(12) 0.0202(10) 0.0268(11) C47 0.0145(9) 0.0529(14) 0.0507(14) 0.0367(12) 0.0007(9) 0.0028(9) C48 0.0281(11) 0.0224(10) 0.0370(12) 0.0116(9) -0.0117(9) -0.0026(8) C49 0.0195(9) 0.0206(9) 0.0249(10) 0.0007(7) -0.0027(7) 0.0081(7) C50 0.0217(10) 0.0319(11) 0.0199(9) 0.0005(8) 0.0048(8) 0.0039(8) C51 0.0370(12) 0.0216(10) 0.0254(10) 0.0088(8) 0.0112(9) 0.0016(8) C52 0.0566(15) 0.0196(10) 0.0300(11) 0.0105(8) 0.0196(10) 0.0148(10) _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 Cnt1 2.159 . ? Sc1 Cnt2 2.152 . ? Sc1 H1 2.00(2) . ? Sc1 H2 2.02(2) . ? Sc1 C14 2.396(5) . ? Sc1 C5 2.4181(19) . ? Sc1 C10 2.429(5) . ? Sc1 C4 2.4430(19) . ? Sc1 C14B 2.444(4) . ? Sc1 C13 2.445(4) . ? Sc1 C13B 2.455(5) . ? Sc1 C1 2.4595(19) . ? Sc1 C10B 2.473(4) . ? Sc1 C12 2.488(4) . ? Sc1 C11 2.493(5) . ? Sc1 C11B 2.514(4) . ? Sc1 C3 2.5164(18) . ? Sc1 C12B 2.520(4) . ? Sc1 C2 2.5278(17) . ? Sc1 B1 2.592(2) . ? B1 H1 1.23(2) . ? B1 H2 1.24(2) . ? B1 C19 1.612(3) . ? B1 C23 1.616(3) . ? C1 C5 1.409(3) . ? C1 C2 1.422(3) . ? C1 C6 1.510(3) . ? C2 C3 1.424(2) . ? C2 C7 1.502(3) . ? C3 C4 1.421(3) . ? C3 C8 1.505(3) . ? C4 C5 1.415(3) . ? C4 C9 1.505(3) . ? C10 C11 1.405(7) . ? C10 C14 1.414(7) . ? C10 C15 1.527(9) . ? C11 C12 1.419(7) . ? C11 C16 1.496(8) . ? C12 C13 1.409(6) . ? C12 C17 1.497(6) . ? C13 C14 1.420(6) . ? C13 C18 1.496(6) . ? C10B C11B 1.409(6) . ? C10B C14B 1.418(6) . ? C10B C15B 1.504(5) . ? C11B C12B 1.419(6) . ? C11B C16B 1.500(6) . ? C12B C13B 1.407(7) . ? C12B C17B 1.503(6) . ? C13B C14B 1.422(7) . ? C13B C18B 1.529(7) . ? C19 C20 1.542(3) . ? C19 C26 1.546(3) . ? C20 C21 1.534(3) . ? C21 C22 1.524(4) . ? C22 C23 1.540(3) . ? C23 C24 1.544(3) . ? C24 C25 1.532(3) . ? C25 C26 1.534(3) . ? Sc2 Cnt3 2.153 . ? Sc2 Cnt4 2.156 . ? Sc2 H4 2.01(2) . ? Sc2 H3 2.01(2) . ? Sc2 C40 2.408(4) . ? Sc2 C31 2.413(2) . ? Sc2 C36B 2.414(7) . ? Sc2 C40B 2.423(5) . ? Sc2 C27 2.440(2) . ? Sc2 C37B 2.441(4) . ? Sc2 C30 2.4514(19) . ? Sc2 C38B 2.452(5) . ? Sc2 C39B 2.457(4) . ? Sc2 C36 2.460(6) . ? Sc2 C39 2.491(5) . ? Sc2 C28 2.5109(19) . ? Sc2 C29 2.5204(17) . ? Sc2 C37 2.570(5) . ? Sc2 C38 2.584(4) . ? Sc2 B2 2.588(2) . ? B2 H3 1.22(2) . ? B2 H4 1.26(2) . ? B2 C45 1.607(3) . ? B2 C49 1.614(3) . ? C27 C31 1.407(4) . ? C27 C28 1.420(3) . ? C27 C32 1.512(3) . ? C28 C29 1.419(3) . ? C28 C33 1.500(3) . ? C29 C30 1.422(3) . ? C29 C34 1.502(2) . ? C30 C31 1.418(3) . ? C30 C35 1.493(3) . ? C36 C37 1.413(8) . ? C36 C40 1.419(9) . ? C36 C41 1.511(9) . ? C37 C38 1.411(7) . ? C37 C42 1.512(6) . ? C38 C39 1.401(7) . ? C38 C43 1.516(6) . ? C39 C40 1.413(8) . ? C39 C44 1.505(7) . ? C36B C37B 1.417(10) . ? C36B C40B 1.420(7) . ? C36B C41B 1.500(9) . ? C37B C38B 1.420(8) . ? C37B C42B 1.502(6) . ? C38B C39B 1.417(7) . ? C38B C43B 1.501(7) . ? C39B C40B 1.424(7) . ? C39B C44B 1.512(6) . ? C45 C46 1.539(3) . ? C45 C52 1.540(3) . ? C46 C47 1.529(4) . ? C47 C48 1.531(3) . ? C48 C49 1.545(3) . ? C49 C50 1.545(3) . ? C50 C51 1.530(3) . ? C51 C52 1.536(3) . ? 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 Cnt1 Sc1 B1 113.0 . . ? Cnt1 Sc1 H1 111.3 . . ? Cnt1 Sc1 H2 107.8 . . ? Cnt2 Sc1 B1 110.7 . . ? Cnt2 Sc1 H1 107.6 . . ? Cnt2 Sc1 H2 110.4 . . ? Cnt1 Sc1 Cnt2 136.3 . . ? H1 Sc1 H2 55.2(9) . . ? H1 Sc1 C14 79.3(7) . . ? H2 Sc1 C14 87.2(6) . . ? H1 Sc1 C5 136.1(7) . . ? H2 Sc1 C5 132.2(6) . . ? C14 Sc1 C5 135.71(12) . . ? H1 Sc1 C10 89.7(7) . . ? H2 Sc1 C10 119.2(7) . . ? C14 Sc1 C10 34.08(18) . . ? C5 Sc1 C10 107.96(16) . . ? H1 Sc1 C4 130.4(7) . . ? H2 Sc1 C4 99.4(6) . . ? C14 Sc1 C4 147.38(13) . . ? C5 Sc1 C4 33.83(7) . . ? C10 Sc1 C4 136.86(16) . . ? H1 Sc1 C14B 83.5(7) . . ? H2 Sc1 C14B 82.8(6) . . ? C14 Sc1 C14B 9.26(14) . . ? C5 Sc1 C14B 135.66(12) . . ? C10 Sc1 C14B 41.35(18) . . ? C4 Sc1 C14B 140.04(13) . . ? H1 Sc1 C13 105.2(7) . . ? H2 Sc1 C13 84.2(6) . . ? C14 Sc1 C13 34.09(15) . . ? C5 Sc1 C13 118.13(13) . . ? C10 Sc1 C13 56.51(16) . . ? C4 Sc1 C13 114.34(12) . . ? C14B Sc1 C13 25.75(15) . . ? H1 Sc1 C13B 115.0(7) . . ? H2 Sc1 C13B 91.4(6) . . ? C14 Sc1 C13B 41.10(18) . . ? C5 Sc1 C13B 108.24(15) . . ? C10 Sc1 C13B 57.57(17) . . ? C4 Sc1 C13B 106.47(14) . . ? C14B Sc1 C13B 33.76(16) . . ? C13 Sc1 C13B 9.89(13) . . ? H1 Sc1 C1 103.7(7) . . ? H2 Sc1 C1 128.2(6) . . ? C14 Sc1 C1 139.56(14) . . ? C5 Sc1 C1 33.56(7) . . ? C10 Sc1 C1 105.64(15) . . ? C4 Sc1 C1 55.86(7) . . ? C14B Sc1 C1 146.78(13) . . ? C13 Sc1 C1 145.58(12) . . ? C13B Sc1 C1 136.51(15) . . ? H1 Sc1 C10B 82.7(7) . . ? H2 Sc1 C10B 109.1(6) . . ? C14 Sc1 C10B 25.34(15) . . ? C5 Sc1 C10B 118.00(12) . . ? C10 Sc1 C10B 10.08(14) . . ? C4 Sc1 C10B 145.71(11) . . ? C14B Sc1 C10B 33.53(15) . . ? C13 Sc1 C10B 52.47(13) . . ? C13B Sc1 C10B 55.49(14) . . ? C1 Sc1 C10B 114.25(12) . . ? H1 Sc1 C12 134.6(7) . . ? H2 Sc1 C12 113.5(6) . . ? C14 Sc1 C12 55.39(15) . . ? C5 Sc1 C12 86.17(11) . . ? C10 Sc1 C12 55.47(16) . . ? C4 Sc1 C12 93.25(10) . . ? C14B Sc1 C12 51.17(14) . . ? C13 Sc1 C12 33.17(14) . . ? C13B Sc1 C12 23.82(15) . . ? C1 Sc1 C12 112.70(12) . . ? C10B Sc1 C12 58.37(13) . . ? H1 Sc1 C11 122.8(7) . . ? H2 Sc1 C11 138.8(6) . . ? C14 Sc1 C11 55.33(16) . . ? C5 Sc1 C11 80.56(13) . . ? C10 Sc1 C11 33.15(18) . . ? C4 Sc1 C11 104.40(14) . . ? C14B Sc1 C11 57.48(15) . . ? C13 Sc1 C11 55.39(15) . . ? C13B Sc1 C11 49.81(16) . . ? C1 Sc1 C11 93.00(12) . . ? C10B Sc1 C11 41.30(16) . . ? C12 Sc1 C11 33.11(15) . . ? H1 Sc1 C11B 112.6(7) . . ? H2 Sc1 C11B 137.6(6) . . ? C14 Sc1 C11B 50.85(15) . . ? C5 Sc1 C11B 86.37(11) . . ? C10 Sc1 C11B 23.71(16) . . ? C4 Sc1 C11B 113.19(12) . . ? C14B Sc1 C11B 54.87(14) . . ? C13 Sc1 C11B 58.44(13) . . ? C13B Sc1 C11B 54.70(15) . . ? C1 Sc1 C11B 93.20(10) . . ? C10B Sc1 C11B 32.81(13) . . ? C12 Sc1 C11B 41.72(15) . . ? C11 Sc1 C11B 10.62(13) . . ? H1 Sc1 C3 97.1(7) . . ? H2 Sc1 C3 79.2(6) . . ? C14 Sc1 C3 165.34(13) . . ? C5 Sc1 C3 55.23(6) . . ? C10 Sc1 C3 160.55(15) . . ? C4 Sc1 C3 33.26(6) . . ? C14B Sc1 C3 157.42(13) . . ? C13 Sc1 C3 137.24(11) . . ? C13B Sc1 C3 132.94(13) . . ? C1 Sc1 C3 55.07(6) . . ? C10B Sc1 C3 169.05(11) . . ? C12 Sc1 C3 125.63(10) . . ? C11 Sc1 C3 135.16(13) . . ? C11B Sc1 C3 141.60(11) . . ? H1 Sc1 C12B 135.8(7) . . ? H2 Sc1 C12B 123.7(6) . . ? C14 Sc1 C12B 57.29(15) . . ? C5 Sc1 C12B 80.91(11) . . ? C10 Sc1 C12B 49.89(16) . . ? C4 Sc1 C12B 93.74(11) . . ? C14B Sc1 C12B 54.96(14) . . ? C13 Sc1 C12B 41.32(15) . . ? C13B Sc1 C12B 32.82(16) . . ? C1 Sc1 C12B 104.27(12) . . ? C10B Sc1 C12B 54.69(13) . . ? C12 Sc1 C12B 10.64(12) . . ? C11 Sc1 C12B 23.25(15) . . ? C11B Sc1 C12B 32.75(14) . . ? C3 Sc1 C12B 126.99(11) . . ? H1 Sc1 C2 83.0(7) . . ? H2 Sc1 C2 95.2(6) . . ? C14 Sc1 C2 156.70(14) . . ? C5 Sc1 C2 55.01(6) . . ? C10 Sc1 C2 131.66(14) . . ? C4 Sc1 C2 55.07(6) . . ? C14B Sc1 C2 164.89(13) . . ? C13 Sc1 C2 169.21(12) . . ? C13B Sc1 C2 161.19(14) . . ? C1 Sc1 C2 33.09(6) . . ? C10B Sc1 C2 136.95(10) . . ? C12 Sc1 C2 141.18(11) . . ? C11 Sc1 C2 126.07(12) . . ? C11B Sc1 C2 125.32(10) . . ? C3 Sc1 C2 32.79(6) . . ? C12B Sc1 C2 135.14(11) . . ? H1 Sc1 B1 27.4(7) . . ? H2 Sc1 B1 27.8(6) . . ? C14 Sc1 B1 81.56(12) . . ? C5 Sc1 B1 142.63(7) . . ? C10 Sc1 B1 105.04(16) . . ? C4 Sc1 B1 118.02(7) . . ? C14B Sc1 B1 81.47(12) . . ? C13 Sc1 B1 94.57(12) . . ? C13B Sc1 B1 103.96(15) . . ? C1 Sc1 B1 119.47(7) . . ? C10B Sc1 B1 95.68(12) . . ? C12 Sc1 B1 127.72(12) . . ? C11 Sc1 B1 136.02(13) . . ? C11B Sc1 B1 128.50(12) . . ? C3 Sc1 B1 88.82(6) . . ? C12B Sc1 B1 135.12(11) . . ? C2 Sc1 B1 89.73(6) . . ? H1 B1 H2 98.0(15) . . ? H1 B1 C19 110.2(11) . . ? H2 B1 C19 113.7(11) . . ? H1 B1 C23 115.2(11) . . ? H2 B1 C23 113.8(10) . . ? C19 B1 C23 106.05(15) . . ? H1 B1 Sc1 48.5(11) . . ? H2 B1 Sc1 49.6(10) . . ? C19 B1 Sc1 126.47(12) . . ? C23 B1 Sc1 127.44(13) . . ? C5 C1 C2 107.73(17) . . ? C5 C1 C6 127.47(19) . . ? C2 C1 C6 124.59(19) . . ? C5 C1 Sc1 71.60(11) . . ? C2 C1 Sc1 76.09(10) . . ? C6 C1 Sc1 122.25(14) . . ? C1 C2 C3 107.92(16) . . ? C1 C2 C7 124.02(17) . . ? C3 C2 C7 127.68(17) . . ? C1 C2 Sc1 70.81(10) . . ? C3 C2 Sc1 73.16(10) . . ? C7 C2 Sc1 127.11(12) . . ? C4 C3 C2 107.83(17) . . ? C4 C3 C8 124.82(17) . . ? C2 C3 C8 127.09(17) . . ? C4 C3 Sc1 70.53(10) . . ? C2 C3 Sc1 74.05(10) . . ? C8 C3 Sc1 125.54(12) . . ? C5 C4 C3 107.65(17) . . ? C5 C4 C9 126.67(19) . . ? C3 C4 C9 125.6(2) . . ? C5 C4 Sc1 72.12(11) . . ? C3 C4 Sc1 76.21(10) . . ? C9 C4 Sc1 120.62(13) . . ? C1 C5 C4 108.85(18) . . ? C1 C5 Sc1 74.83(11) . . ? C4 C5 Sc1 74.05(11) . . ? C11 C10 C14 107.3(4) . . ? C11 C10 C15 132.4(6) . . ? C14 C10 C15 120.3(6) . . ? C11 C10 Sc1 75.9(3) . . ? C14 C10 Sc1 71.7(3) . . ? C15 C10 Sc1 118.7(4) . . ? C10 C11 C12 108.3(4) . . ? C10 C11 C16 121.5(6) . . ? C12 C11 C16 129.7(6) . . ? C10 C11 Sc1 70.9(3) . . ? C12 C11 Sc1 73.3(2) . . ? C16 C11 Sc1 128.0(4) . . ? C13 C12 C11 108.5(4) . . ? C13 C12 C17 129.5(5) . . ? C11 C12 C17 121.1(5) . . ? C13 C12 Sc1 71.7(2) . . ? C11 C12 Sc1 73.6(2) . . ? C17 C12 Sc1 128.9(3) . . ? C12 C13 C14 106.9(4) . . ? C12 C13 C18 124.0(4) . . ? C14 C13 C18 129.2(5) . . ? C12 C13 Sc1 75.1(2) . . ? C14 C13 Sc1 71.1(2) . . ? C18 C13 Sc1 120.7(3) . . ? C10 C14 C13 109.0(4) . . ? C10 C14 Sc1 74.2(3) . . ? C13 C14 Sc1 74.8(2) . . ? C11B C10B C14B 107.8(4) . . ? C11B C10B C15B 122.0(4) . . ? C14B C10B C15B 130.1(4) . . ? C11B C10B Sc1 75.2(2) . . ? C14B C10B Sc1 72.1(2) . . ? C15B C10B Sc1 120.4(2) . . ? C10B C11B C12B 108.4(4) . . ? C10B C11B C16B 130.3(4) . . ? C12B C11B C16B 120.6(4) . . ? C10B C11B Sc1 72.0(2) . . ? C12B C11B Sc1 73.9(2) . . ? C16B C11B Sc1 127.3(3) . . ? C13B C12B C11B 107.8(4) . . ? C13B C12B C17B 120.3(5) . . ? C11B C12B C17B 131.1(5) . . ? C13B C12B Sc1 71.0(3) . . ? C11B C12B Sc1 73.4(2) . . ? C17B C12B Sc1 128.5(3) . . ? C12B C13B C14B 108.2(4) . . ? C12B C13B C18B 130.6(5) . . ? C14B C13B C18B 121.1(5) . . ? C12B C13B Sc1 76.2(3) . . ? C14B C13B Sc1 72.7(3) . . ? C18B C13B Sc1 117.7(3) . . ? C10B C14B C13B 107.7(4) . . ? C10B C14B Sc1 74.3(2) . . ? C13B C14B Sc1 73.5(3) . . ? C20 C19 C26 113.53(16) . . ? C20 C19 B1 110.47(16) . . ? C26 C19 B1 107.46(15) . . ? C21 C20 C19 115.57(18) . . ? C22 C21 C20 113.48(18) . . ? C21 C22 C23 115.22(17) . . ? C22 C23 C24 114.33(18) . . ? C22 C23 B1 108.72(17) . . ? C24 C23 B1 108.80(16) . . ? C25 C24 C23 115.66(17) . . ? C24 C25 C26 113.84(16) . . ? C25 C26 C19 115.40(15) . . ? Cnt3 Sc2 B2 112.8 . . ? Cnt3 Sc2 H3 109.3 . . ? Cnt3 Sc2 H4 110.4 . . ? Cnt4 Sc2 B2 111.5 . . ? Cnt4 Sc2 H3 109.5 . . ? Cnt4 Sc2 H4 108.6 . . ? Cnt3 Sc2 Cnt4 135.7 . . ? H4 Sc2 H3 55.7(9) . . ? H4 Sc2 C40 81.7(7) . . ? H3 Sc2 C40 88.5(7) . . ? H4 Sc2 C31 135.2(7) . . ? H3 Sc2 C31 133.8(6) . . ? C40 Sc2 C31 132.86(13) . . ? H4 Sc2 C36B 120.3(7) . . ? H3 Sc2 C36B 92.9(7) . . ? C40 Sc2 C36B 44.5(2) . . ? C31 Sc2 C36B 103.9(2) . . ? H4 Sc2 C40B 86.9(7) . . ? H3 Sc2 C40B 78.6(7) . . ? C40 Sc2 C40B 16.32(15) . . ? C31 Sc2 C40B 134.90(16) . . ? C36B Sc2 C40B 34.14(18) . . ? H4 Sc2 C27 102.5(7) . . ? H3 Sc2 C27 129.6(6) . . ? C40 Sc2 C27 136.9(2) . . ? C31 Sc2 C27 33.70(9) . . ? C36B Sc2 C27 132.8(2) . . ? C40B Sc2 C27 150.63(16) . . ? H4 Sc2 C37B 135.0(7) . . ? H3 Sc2 C37B 126.9(7) . . ? C40 Sc2 C37B 55.28(14) . . ? C31 Sc2 C37B 79.43(14) . . ? C36B Sc2 C37B 33.9(2) . . ? C40B Sc2 C37B 55.83(18) . . ? C27 Sc2 C37B 101.1(2) . . ? H4 Sc2 C30 130.0(7) . . ? H3 Sc2 C30 100.8(6) . . ? C40 Sc2 C30 146.55(17) . . ? C31 Sc2 C30 33.88(7) . . ? C36B Sc2 C30 102.6(2) . . ? C40B Sc2 C30 135.5(2) . . ? C27 Sc2 C30 55.92(7) . . ? C37B Sc2 C30 94.92(13) . . ? H4 Sc2 C38B 106.4(7) . . ? H3 Sc2 C38B 133.2(7) . . ? C40 Sc2 C38B 44.61(19) . . ? C31 Sc2 C38B 90.7(2) . . ? C36B Sc2 C38B 56.6(2) . . ? C40B Sc2 C38B 55.96(19) . . ? C27 Sc2 C38B 94.69(18) . . ? C37B Sc2 C38B 33.75(19) . . ? C30 Sc2 C38B 118.8(2) . . ? H4 Sc2 C39B 79.2(7) . . ? H3 Sc2 C39B 101.2(7) . . ? C40 Sc2 C39B 17.68(15) . . ? C31 Sc2 C39B 124.1(2) . . ? C36B Sc2 C39B 56.8(2) . . ? C40B Sc2 C39B 33.91(17) . . ? C27 Sc2 C39B 120.0(2) . . ? C37B Sc2 C39B 55.86(17) . . ? C30 Sc2 C39B 150.42(16) . . ? C38B Sc2 C39B 33.54(18) . . ? H4 Sc2 C36 107.2(7) . . ? H3 Sc2 C36 85.1(7) . . ? C40 Sc2 C36 33.9(2) . . ? C31 Sc2 C36 116.8(2) . . ? C36B Sc2 C36 13.12(12) . . ? C40B Sc2 C36 21.43(18) . . ? C27 Sc2 C36 143.7(2) . . ? C37B Sc2 C36 42.7(2) . . ? C30 Sc2 C36 114.38(19) . . ? C38B Sc2 C36 57.3(2) . . ? C39B Sc2 C36 48.70(19) . . ? H4 Sc2 C39 92.8(7) . . ? H3 Sc2 C39 120.5(7) . . ? C40 Sc2 C39 33.48(19) . . ? C31 Sc2 C39 104.8(2) . . ? C36B Sc2 C39 58.4(2) . . ? C40B Sc2 C39 47.59(18) . . ? C27 Sc2 C39 103.64(17) . . ? C37B Sc2 C39 44.38(19) . . ? C30 Sc2 C39 133.6(2) . . ? C38B Sc2 C39 14.80(13) . . ? C39B Sc2 C39 19.43(16) . . ? C36 Sc2 C39 55.13(19) . . ? H4 Sc2 C28 81.9(7) . . ? H3 Sc2 C28 96.3(6) . . ? C40 Sc2 C28 156.2(2) . . ? C31 Sc2 C28 55.34(8) . . ? C36B Sc2 C28 157.2(2) . . ? C40B Sc2 C28 168.68(18) . . ? C27 Sc2 C28 33.31(8) . . ? C37B Sc2 C28 133.04(17) . . ? C30 Sc2 C28 55.18(7) . . ? C38B Sc2 C28 125.89(15) . . ? C39B Sc2 C28 140.31(17) . . ? C36 Sc2 C28 169.56(18) . . ? C39 Sc2 C28 130.95(13) . . ? H4 Sc2 C29 96.8(7) . . ? H3 Sc2 C29 80.9(6) . . ? C40 Sc2 C29 168.1(2) . . ? C31 Sc2 C29 55.27(6) . . ? C36B Sc2 C29 130.1(2) . . ? C40B Sc2 C29 152.35(19) . . ? C27 Sc2 C29 55.06(6) . . ? C37B Sc2 C29 128.07(12) . . ? C30 Sc2 C29 33.20(6) . . ? C38B Sc2 C29 145.7(2) . . ? C39B Sc2 C29 172.99(16) . . ? C36 Sc2 C29 138.32(15) . . ? C39 Sc2 C29 158.11(19) . . ? C28 Sc2 C29 32.75(6) . . ? H4 Sc2 C37 136.2(7) . . ? H3 Sc2 C37 113.5(7) . . ? C40 Sc2 C37 54.61(17) . . ? C31 Sc2 C37 85.09(15) . . ? C36B Sc2 C37 21.26(19) . . ? C40B Sc2 C37 50.18(18) . . ? C27 Sc2 C37 111.72(18) . . ? C37B Sc2 C37 14.69(14) . . ? C30 Sc2 C37 92.58(13) . . ? C38B Sc2 C37 45.96(18) . . ? C39B Sc2 C37 60.45(17) . . ? C36 Sc2 C37 32.53(18) . . ? C39 Sc2 C37 53.73(18) . . ? C28 Sc2 C37 140.43(15) . . ? C29 Sc2 C37 125.02(13) . . ? H4 Sc2 C38 124.6(7) . . ? H3 Sc2 C38 138.1(7) . . ? C40 Sc2 C38 54.02(15) . . ? C31 Sc2 C38 78.88(13) . . ? C36B Sc2 C38 48.2(2) . . ? C40B Sc2 C38 60.35(17) . . ? C27 Sc2 C38 92.24(12) . . ? C37B Sc2 C38 17.50(15) . . ? C30 Sc2 C38 102.52(17) . . ? C38B Sc2 C38 18.41(15) . . ? C39B Sc2 C38 48.21(17) . . ? C36 Sc2 C38 53.6(2) . . ? C39 Sc2 C38 31.98(17) . . ? C28 Sc2 C38 125.54(12) . . ? C29 Sc2 C38 133.36(14) . . ? C37 Sc2 C38 31.78(16) . . ? H4 Sc2 B2 28.4(6) . . ? H3 Sc2 B2 27.4(6) . . ? C40 Sc2 B2 84.42(12) . . ? C31 Sc2 B2 142.54(7) . . ? C36B Sc2 B2 107.95(19) . . ? C40B Sc2 B2 81.62(14) . . ? C27 Sc2 B2 119.25(8) . . ? C37B Sc2 B2 137.44(15) . . ? C30 Sc2 B2 117.85(7) . . ? C38B Sc2 B2 123.3(2) . . ? C39B Sc2 B2 90.26(19) . . ? C36 Sc2 B2 96.5(2) . . ? C39 Sc2 B2 108.5(2) . . ? C28 Sc2 B2 89.29(7) . . ? C29 Sc2 B2 88.69(6) . . ? C37 Sc2 B2 128.92(17) . . ? C38 Sc2 B2 137.93(14) . . ? H3 B2 H4 98.2(15) . . ? H3 B2 C45 113.0(11) . . ? H4 B2 C45 113.4(10) . . ? H3 B2 C49 113.4(11) . . ? H4 B2 C49 112.5(10) . . ? C45 B2 C49 106.36(16) . . ? H3 B2 Sc2 49.0(11) . . ? H4 B2 Sc2 49.3(10) . . ? C45 B2 Sc2 127.35(13) . . ? C49 B2 Sc2 126.29(13) . . ? C31 C27 C28 108.08(18) . . ? C31 C27 C32 127.7(3) . . ? C28 C27 C32 124.1(3) . . ? C31 C27 Sc2 72.12(11) . . ? C28 C27 Sc2 76.10(11) . . ? C32 C27 Sc2 120.72(15) . . ? C29 C28 C27 107.8(2) . . ? C29 C28 C33 127.5(2) . . ? C27 C28 C33 124.3(2) . . ? C29 C28 Sc2 73.99(10) . . ? C27 C28 Sc2 70.60(11) . . ? C33 C28 Sc2 126.50(14) . . ? C28 C29 C30 108.06(17) . . ? C28 C29 C34 127.82(17) . . ? C30 C29 C34 123.64(17) . . ? C28 C29 Sc2 73.26(10) . . ? C30 C29 Sc2 70.73(10) . . ? C34 C29 Sc2 127.82(12) . . ? C31 C30 C29 107.51(19) . . ? C31 C30 C35 127.5(2) . . ? C29 C30 C35 124.76(18) . . ? C31 C30 Sc2 71.60(11) . . ? C29 C30 Sc2 76.07(11) . . ? C35 C30 Sc2 122.42(13) . . ? C27 C31 C30 108.56(19) . . ? C27 C31 Sc2 74.18(13) . . ? C30 C31 Sc2 74.53(11) . . ? C37 C36 C40 107.8(6) . . ? C37 C36 C41 127.3(7) . . ? C40 C36 C41 124.7(9) . . ? C37 C36 Sc2 78.0(4) . . ? C40 C36 Sc2 71.1(3) . . ? C41 C36 Sc2 120.3(4) . . ? C38 C37 C36 107.6(5) . . ? C38 C37 C42 125.4(7) . . ? C36 C37 C42 126.6(6) . . ? C38 C37 Sc2 74.7(3) . . ? C36 C37 Sc2 69.5(3) . . ? C42 C37 Sc2 127.0(3) . . ? C39 C38 C37 108.9(5) . . ? C39 C38 C43 125.9(7) . . ? C37 C38 C43 124.4(7) . . ? C39 C38 Sc2 70.3(3) . . ? C37 C38 Sc2 73.5(3) . . ? C43 C38 Sc2 130.1(3) . . ? C38 C39 C40 107.7(5) . . ? C38 C39 C44 127.6(7) . . ? C40 C39 C44 124.6(9) . . ? C38 C39 Sc2 77.7(3) . . ? C40 C39 Sc2 70.1(3) . . ? C44 C39 Sc2 120.0(3) . . ? C39 C40 C36 108.0(5) . . ? C39 C40 Sc2 76.5(3) . . ? C36 C40 Sc2 75.1(3) . . ? C37B C36B C40B 106.8(6) . . ? C37B C36B C41B 127.4(8) . . ? C40B C36B C41B 125.7(7) . . ? C37B C36B Sc2 74.1(4) . . ? C40B C36B Sc2 73.3(3) . . ? C41B C36B Sc2 120.6(4) . . ? C36B C37B C38B 108.9(5) . . ? C36B C37B C42B 124.0(9) . . ? C38B C37B C42B 126.5(9) . . ? C36B C37B Sc2 72.0(3) . . ? C38B C37B Sc2 73.5(3) . . ? C42B C37B Sc2 127.8(3) . . ? C39B C38B C37B 107.9(5) . . ? C39B C38B C43B 125.2(7) . . ? C37B C38B C43B 126.3(9) . . ? C39B C38B Sc2 73.4(3) . . ? C37B C38B Sc2 72.7(3) . . ? C43B C38B Sc2 126.2(3) . . ? C38B C39B C40B 107.3(5) . . ? C38B C39B C44B 125.8(7) . . ? C40B C39B C44B 126.9(7) . . ? C38B C39B Sc2 73.0(3) . . ? C40B C39B Sc2 71.7(3) . . ? C44B C39B Sc2 122.8(3) . . ? C36B C40B C39B 109.1(6) . . ? C36B C40B Sc2 72.6(3) . . ? C39B C40B Sc2 74.4(3) . . ? C46 C45 C52 114.10(18) . . ? C46 C45 B2 108.77(16) . . ? C52 C45 B2 109.06(16) . . ? C47 C46 C45 115.66(18) . . ? C46 C47 C48 114.12(17) . . ? C47 C48 C49 115.29(17) . . ? C50 C49 C48 113.91(16) . . ? C50 C49 B2 109.05(15) . . ? C48 C49 B2 108.68(17) . . ? C51 C50 C49 115.49(16) . . ? C50 C51 C52 113.82(17) . . ? C51 C52 C45 115.39(17) . . ? 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 H2 Sc1 B1 H1 -177(2) . . . . ? C14 Sc1 B1 H1 83.1(15) . . . . ? C5 Sc1 B1 H1 -93.2(15) . . . . ? C10 Sc1 B1 H1 58.2(15) . . . . ? C4 Sc1 B1 H1 -124.6(15) . . . . ? C14B Sc1 B1 H1 92.4(15) . . . . ? C13 Sc1 B1 H1 114.7(15) . . . . ? C13B Sc1 B1 H1 117.8(15) . . . . ? C1 Sc1 B1 H1 -60.0(15) . . . . ? C10B Sc1 B1 H1 62.0(15) . . . . ? C12 Sc1 B1 H1 115.9(15) . . . . ? C11 Sc1 B1 H1 72.2(15) . . . . ? C11B Sc1 B1 H1 62.1(15) . . . . ? C3 Sc1 B1 H1 -108.0(15) . . . . ? C12B Sc1 B1 H1 105.7(15) . . . . ? C2 Sc1 B1 H1 -75.2(15) . . . . ? H1 Sc1 B1 H2 177(2) . . . . ? C14 Sc1 B1 H2 -100.0(14) . . . . ? C5 Sc1 B1 H2 83.7(14) . . . . ? C10 Sc1 B1 H2 -125.0(14) . . . . ? C4 Sc1 B1 H2 52.3(14) . . . . ? C14B Sc1 B1 H2 -90.7(14) . . . . ? C13 Sc1 B1 H2 -68.5(14) . . . . ? C13B Sc1 B1 H2 -65.3(14) . . . . ? C1 Sc1 B1 H2 116.8(14) . . . . ? C10B Sc1 B1 H2 -121.1(14) . . . . ? C12 Sc1 B1 H2 -67.3(14) . . . . ? C11 Sc1 B1 H2 -110.9(14) . . . . ? C11B Sc1 B1 H2 -121.1(14) . . . . ? C3 Sc1 B1 H2 68.9(14) . . . . ? C12B Sc1 B1 H2 -77.5(14) . . . . ? C2 Sc1 B1 H2 101.6(14) . . . . ? H1 Sc1 B1 C19 85.4(15) . . . . ? H2 Sc1 B1 C19 -91.5(14) . . . . ? C14 Sc1 B1 C19 168.4(2) . . . . ? C5 Sc1 B1 C19 -7.9(2) . . . . ? C10 Sc1 B1 C19 143.51(19) . . . . ? C4 Sc1 B1 C19 -39.26(18) . . . . ? C14B Sc1 B1 C19 177.8(2) . . . . ? C13 Sc1 B1 C19 -159.98(18) . . . . ? C13B Sc1 B1 C19 -156.85(19) . . . . ? C1 Sc1 B1 C19 25.31(18) . . . . ? C10B Sc1 B1 C19 147.33(18) . . . . ? C12 Sc1 B1 C19 -158.78(18) . . . . ? C11 Sc1 B1 C19 157.6(2) . . . . ? C11B Sc1 B1 C19 147.42(18) . . . . ? C3 Sc1 B1 C19 -22.67(16) . . . . ? C12B Sc1 B1 C19 -169.0(2) . . . . ? C2 Sc1 B1 C19 10.11(16) . . . . ? H1 Sc1 B1 C23 -92.2(15) . . . . ? H2 Sc1 B1 C23 90.9(14) . . . . ? C14 Sc1 B1 C23 -9.1(2) . . . . ? C5 Sc1 B1 C23 174.60(15) . . . . ? C10 Sc1 B1 C23 -34.0(2) . . . . ? C4 Sc1 B1 C23 143.21(16) . . . . ? C14B Sc1 B1 C23 0.3(2) . . . . ? C13 Sc1 B1 C23 22.49(19) . . . . ? C13B Sc1 B1 C23 25.6(2) . . . . ? C1 Sc1 B1 C23 -152.23(16) . . . . ? C10B Sc1 B1 C23 -30.20(19) . . . . ? C12 Sc1 B1 C23 23.7(2) . . . . ? C11 Sc1 B1 C23 -20.0(3) . . . . ? C11B Sc1 B1 C23 -30.1(2) . . . . ? C3 Sc1 B1 C23 159.80(17) . . . . ? C12B Sc1 B1 C23 13.5(3) . . . . ? C2 Sc1 B1 C23 -167.42(17) . . . . ? H1 Sc1 C1 C5 -167.3(7) . . . . ? H2 Sc1 C1 C5 -111.1(8) . . . . ? C14 Sc1 C1 C5 103.1(2) . . . . ? C10 Sc1 C1 C5 99.03(18) . . . . ? C4 Sc1 C1 C5 -37.49(12) . . . . ? C14B Sc1 C1 C5 93.4(3) . . . . ? C13 Sc1 C1 C5 46.3(2) . . . . ? C13B Sc1 C1 C5 40.0(2) . . . . ? C10B Sc1 C1 C5 104.63(15) . . . . ? C12 Sc1 C1 C5 40.43(17) . . . . ? C11 Sc1 C1 C5 67.89(18) . . . . ? C11B Sc1 C1 C5 78.52(16) . . . . ? C3 Sc1 C1 C5 -78.14(13) . . . . ? C12B Sc1 C1 C5 47.28(16) . . . . ? C2 Sc1 C1 C5 -114.39(17) . . . . ? B1 Sc1 C1 C5 -143.08(12) . . . . ? H1 Sc1 C1 C2 -52.9(7) . . . . ? H2 Sc1 C1 C2 3.3(8) . . . . ? C14 Sc1 C1 C2 -142.5(2) . . . . ? C5 Sc1 C1 C2 114.39(17) . . . . ? C10 Sc1 C1 C2 -146.58(17) . . . . ? C4 Sc1 C1 C2 76.90(12) . . . . ? C14B Sc1 C1 C2 -152.2(2) . . . . ? C13 Sc1 C1 C2 160.66(19) . . . . ? C13B Sc1 C1 C2 154.36(19) . . . . ? C10B Sc1 C1 C2 -140.98(14) . . . . ? C12 Sc1 C1 C2 154.82(15) . . . . ? C11 Sc1 C1 C2 -177.72(18) . . . . ? C11B Sc1 C1 C2 -167.09(16) . . . . ? C3 Sc1 C1 C2 36.25(10) . . . . ? C12B Sc1 C1 C2 161.67(15) . . . . ? B1 Sc1 C1 C2 -28.69(14) . . . . ? H1 Sc1 C1 C6 69.4(7) . . . . ? H2 Sc1 C1 C6 125.7(8) . . . . ? C14 Sc1 C1 C6 -20.1(3) . . . . ? C5 Sc1 C1 C6 -123.2(2) . . . . ? C10 Sc1 C1 C6 -24.2(2) . . . . ? C4 Sc1 C1 C6 -160.7(2) . . . . ? C14B Sc1 C1 C6 -29.8(3) . . . . ? C13 Sc1 C1 C6 -77.0(3) . . . . ? C13B Sc1 C1 C6 -83.3(2) . . . . ? C10B Sc1 C1 C6 -18.6(2) . . . . ? C12 Sc1 C1 C6 -82.8(2) . . . . ? C11 Sc1 C1 C6 -55.3(2) . . . . ? C11B Sc1 C1 C6 -44.7(2) . . . . ? C3 Sc1 C1 C6 158.6(2) . . . . ? C12B Sc1 C1 C6 -76.0(2) . . . . ? C2 Sc1 C1 C6 122.4(2) . . . . ? B1 Sc1 C1 C6 93.68(18) . . . . ? C5 C1 C2 C3 0.9(2) . . . . ? C6 C1 C2 C3 175.97(18) . . . . ? Sc1 C1 C2 C3 -64.23(12) . . . . ? C5 C1 C2 C7 -172.46(17) . . . . ? C6 C1 C2 C7 2.6(3) . . . . ? Sc1 C1 C2 C7 122.40(17) . . . . ? C5 C1 C2 Sc1 65.13(13) . . . . ? C6 C1 C2 Sc1 -119.8(2) . . . . ? H1 Sc1 C2 C1 128.6(7) . . . . ? H2 Sc1 C2 C1 -177.4(6) . . . . ? C14 Sc1 C2 C1 87.8(3) . . . . ? C5 Sc1 C2 C1 -37.92(12) . . . . ? C10 Sc1 C2 C1 45.2(2) . . . . ? C4 Sc1 C2 C1 -79.51(13) . . . . ? C14B Sc1 C2 C1 101.2(5) . . . . ? C13 Sc1 C2 C1 -91.1(6) . . . . ? C13B Sc1 C2 C1 -67.4(4) . . . . ? C10B Sc1 C2 C1 57.3(2) . . . . ? C12 Sc1 C2 C1 -38.8(2) . . . . ? C11 Sc1 C2 C1 2.8(2) . . . . ? C11B Sc1 C2 C1 15.87(19) . . . . ? C3 Sc1 C2 C1 -116.47(16) . . . . ? C12B Sc1 C2 C1 -25.6(2) . . . . ? B1 Sc1 C2 C1 155.29(12) . . . . ? H1 Sc1 C2 C3 -114.9(7) . . . . ? H2 Sc1 C2 C3 -60.9(6) . . . . ? C14 Sc1 C2 C3 -155.8(3) . . . . ? C5 Sc1 C2 C3 78.54(12) . . . . ? C10 Sc1 C2 C3 161.7(2) . . . . ? C4 Sc1 C2 C3 36.95(11) . . . . ? C14B Sc1 C2 C3 -142.3(5) . . . . ? C13 Sc1 C2 C3 25.4(6) . . . . ? C13B Sc1 C2 C3 49.0(4) . . . . ? C1 Sc1 C2 C3 116.47(16) . . . . ? C10B Sc1 C2 C3 173.72(17) . . . . ? C12 Sc1 C2 C3 77.7(2) . . . . ? C11 Sc1 C2 C3 119.3(2) . . . . ? C11B Sc1 C2 C3 132.34(17) . . . . ? C12B Sc1 C2 C3 90.9(2) . . . . ? B1 Sc1 C2 C3 -88.24(11) . . . . ? H1 Sc1 C2 C7 10.0(7) . . . . ? H2 Sc1 C2 C7 64.0(6) . . . . ? C14 Sc1 C2 C7 -30.9(4) . . . . ? C5 Sc1 C2 C7 -156.58(19) . . . . ? C10 Sc1 C2 C7 -73.4(3) . . . . ? C4 Sc1 C2 C7 161.83(19) . . . . ? C14B Sc1 C2 C7 -17.4(5) . . . . ? C13 Sc1 C2 C7 150.2(6) . . . . ? C13B Sc1 C2 C7 173.9(4) . . . . ? C1 Sc1 C2 C7 -118.7(2) . . . . ? C10B Sc1 C2 C7 -61.4(2) . . . . ? C12 Sc1 C2 C7 -157.4(2) . . . . ? C11 Sc1 C2 C7 -115.8(2) . . . . ? C11B Sc1 C2 C7 -102.8(2) . . . . ? C3 Sc1 C2 C7 124.9(2) . . . . ? C12B Sc1 C2 C7 -144.3(2) . . . . ? B1 Sc1 C2 C7 36.64(16) . . . . ? C1 C2 C3 C4 -0.2(2) . . . . ? C7 C2 C3 C4 172.89(17) . . . . ? Sc1 C2 C3 C4 -62.87(12) . . . . ? C1 C2 C3 C8 -174.50(17) . . . . ? C7 C2 C3 C8 -1.4(3) . . . . ? Sc1 C2 C3 C8 122.80(18) . . . . ? C1 C2 C3 Sc1 62.70(12) . . . . ? C7 C2 C3 Sc1 -124.25(18) . . . . ? H1 Sc1 C3 C4 -178.8(7) . . . . ? H2 Sc1 C3 C4 -126.3(6) . . . . ? C14 Sc1 C3 C4 -103.9(5) . . . . ? C5 Sc1 C3 C4 38.24(12) . . . . ? C10 Sc1 C3 C4 71.2(4) . . . . ? C14B Sc1 C3 C4 -88.5(3) . . . . ? C13 Sc1 C3 C4 -57.2(2) . . . . ? C13B Sc1 C3 C4 -44.5(2) . . . . ? C1 Sc1 C3 C4 79.44(12) . . . . ? C10B Sc1 C3 C4 92.9(6) . . . . ? C12 Sc1 C3 C4 -15.1(2) . . . . ? C11 Sc1 C3 C4 27.1(2) . . . . ? C11B Sc1 C3 C4 39.9(2) . . . . ? C12B Sc1 C3 C4 -2.0(2) . . . . ? C2 Sc1 C3 C4 116.03(16) . . . . ? B1 Sc1 C3 C4 -152.64(12) . . . . ? H1 Sc1 C3 C2 65.1(7) . . . . ? H2 Sc1 C3 C2 117.6(6) . . . . ? C14 Sc1 C3 C2 140.1(5) . . . . ? C5 Sc1 C3 C2 -77.79(12) . . . . ? C10 Sc1 C3 C2 -44.8(4) . . . . ? C4 Sc1 C3 C2 -116.03(16) . . . . ? C14B Sc1 C3 C2 155.5(3) . . . . ? C13 Sc1 C3 C2 -173.22(19) . . . . ? C13B Sc1 C3 C2 -160.6(2) . . . . ? C1 Sc1 C3 C2 -36.59(11) . . . . ? C10B Sc1 C3 C2 -23.2(6) . . . . ? C12 Sc1 C3 C2 -131.10(18) . . . . ? C11 Sc1 C3 C2 -88.9(2) . . . . ? C11B Sc1 C3 C2 -76.1(2) . . . . ? C12B Sc1 C3 C2 -117.99(18) . . . . ? B1 Sc1 C3 C2 91.33(11) . . . . ? H1 Sc1 C3 C8 -59.4(7) . . . . ? H2 Sc1 C3 C8 -6.9(7) . . . . ? C14 Sc1 C3 C8 15.6(6) . . . . ? C5 Sc1 C3 C8 157.70(18) . . . . ? C10 Sc1 C3 C8 -169.3(4) . . . . ? C4 Sc1 C3 C8 119.5(2) . . . . ? C14B Sc1 C3 C8 31.0(4) . . . . ? C13 Sc1 C3 C8 62.3(2) . . . . ? C13B Sc1 C3 C8 74.9(2) . . . . ? C1 Sc1 C3 C8 -161.11(18) . . . . ? C10B Sc1 C3 C8 -147.7(5) . . . . ? C12 Sc1 C3 C8 104.4(2) . . . . ? C11 Sc1 C3 C8 146.6(2) . . . . ? C11B Sc1 C3 C8 159.3(2) . . . . ? C12B Sc1 C3 C8 117.5(2) . . . . ? C2 Sc1 C3 C8 -124.5(2) . . . . ? B1 Sc1 C3 C8 -33.18(16) . . . . ? C2 C3 C4 C5 -0.6(2) . . . . ? C8 C3 C4 C5 173.86(17) . . . . ? Sc1 C3 C4 C5 -65.80(13) . . . . ? C2 C3 C4 C9 -176.84(18) . . . . ? C8 C3 C4 C9 -2.4(3) . . . . ? Sc1 C3 C4 C9 117.99(19) . . . . ? C2 C3 C4 Sc1 65.17(12) . . . . ? C8 C3 C4 Sc1 -120.34(17) . . . . ? H1 Sc1 C4 C5 115.5(9) . . . . ? H2 Sc1 C4 C5 167.4(6) . . . . ? C14 Sc1 C4 C5 -93.1(3) . . . . ? C10 Sc1 C4 C5 -38.5(2) . . . . ? C14B Sc1 C4 C5 -102.7(2) . . . . ? C13 Sc1 C4 C5 -104.74(15) . . . . ? C13B Sc1 C4 C5 -98.35(17) . . . . ? C1 Sc1 C4 C5 37.18(11) . . . . ? C10B Sc1 C4 C5 -46.3(2) . . . . ? C12 Sc1 C4 C5 -78.18(16) . . . . ? C11 Sc1 C4 C5 -46.58(17) . . . . ? C11B Sc1 C4 C5 -40.28(16) . . . . ? C3 Sc1 C4 C5 114.03(16) . . . . ? C12B Sc1 C4 C5 -67.54(17) . . . . ? C2 Sc1 C4 C5 77.62(12) . . . . ? B1 Sc1 C4 C5 145.40(11) . . . . ? H1 Sc1 C4 C3 1.5(9) . . . . ? H2 Sc1 C4 C3 53.3(6) . . . . ? C14 Sc1 C4 C3 152.9(2) . . . . ? C5 Sc1 C4 C3 -114.03(16) . . . . ? C10 Sc1 C4 C3 -152.5(2) . . . . ? C14B Sc1 C4 C3 143.3(2) . . . . ? C13 Sc1 C4 C3 141.22(15) . . . . ? C13B Sc1 C4 C3 147.62(16) . . . . ? C1 Sc1 C4 C3 -76.85(12) . . . . ? C10B Sc1 C4 C3 -160.33(19) . . . . ? C12 Sc1 C4 C3 167.78(16) . . . . ? C11 Sc1 C4 C3 -160.61(16) . . . . ? C11B Sc1 C4 C3 -154.31(14) . . . . ? C12B Sc1 C4 C3 178.43(16) . . . . ? C2 Sc1 C4 C3 -36.41(10) . . . . ? B1 Sc1 C4 C3 31.37(13) . . . . ? H1 Sc1 C4 C9 -121.9(9) . . . . ? H2 Sc1 C4 C9 -70.1(7) . . . . ? C14 Sc1 C4 C9 29.5(3) . . . . ? C5 Sc1 C4 C9 122.6(2) . . . . ? C10 Sc1 C4 C9 84.0(3) . . . . ? C14B Sc1 C4 C9 19.9(3) . . . . ? C13 Sc1 C4 C9 17.8(2) . . . . ? C13B Sc1 C4 C9 24.2(2) . . . . ? C1 Sc1 C4 C9 159.7(2) . . . . ? C10B Sc1 C4 C9 76.3(3) . . . . ? C12 Sc1 C4 C9 44.4(2) . . . . ? C11 Sc1 C4 C9 76.0(2) . . . . ? C11B Sc1 C4 C9 82.3(2) . . . . ? C3 Sc1 C4 C9 -123.4(2) . . . . ? C12B Sc1 C4 C9 55.0(2) . . . . ? C2 Sc1 C4 C9 -159.8(2) . . . . ? B1 Sc1 C4 C9 -92.04(18) . . . . ? C2 C1 C5 C4 -1.3(2) . . . . ? C6 C1 C5 C4 -176.19(19) . . . . ? Sc1 C1 C5 C4 66.83(13) . . . . ? C2 C1 C5 Sc1 -68.15(13) . . . . ? C6 C1 C5 Sc1 117.0(2) . . . . ? C3 C4 C5 C1 1.2(2) . . . . ? C9 C4 C5 C1 177.37(18) . . . . ? Sc1 C4 C5 C1 -67.35(14) . . . . ? C3 C4 C5 Sc1 68.56(13) . . . . ? C9 C4 C5 Sc1 -115.28(19) . . . . ? H1 Sc1 C5 C1 17.9(10) . . . . ? H2 Sc1 C5 C1 98.3(9) . . . . ? C14 Sc1 C5 C1 -115.2(2) . . . . ? C10 Sc1 C5 C1 -91.39(17) . . . . ? C4 Sc1 C5 C1 115.19(17) . . . . ? C14B Sc1 C5 C1 -128.5(2) . . . . ? C13 Sc1 C5 C1 -152.41(14) . . . . ? C13B Sc1 C5 C1 -152.26(16) . . . . ? C10B Sc1 C5 C1 -92.28(15) . . . . ? C12 Sc1 C5 C1 -143.16(16) . . . . ? C11 Sc1 C5 C1 -110.30(18) . . . . ? C11B Sc1 C5 C1 -101.35(15) . . . . ? C3 Sc1 C5 C1 77.62(12) . . . . ? C12B Sc1 C5 C1 -133.86(17) . . . . ? C2 Sc1 C5 C1 37.37(11) . . . . ? B1 Sc1 C5 C1 59.50(17) . . . . ? H1 Sc1 C5 C4 -97.3(10) . . . . ? H2 Sc1 C5 C4 -16.9(9) . . . . ? C14 Sc1 C5 C4 129.6(2) . . . . ? C10 Sc1 C5 C4 153.41(16) . . . . ? C14B Sc1 C5 C4 116.3(2) . . . . ? C13 Sc1 C5 C4 92.39(15) . . . . ? C13B Sc1 C5 C4 92.55(16) . . . . ? C1 Sc1 C5 C4 -115.19(17) . . . . ? C10B Sc1 C5 C4 152.53(14) . . . . ? C12 Sc1 C5 C4 101.65(16) . . . . ? C11 Sc1 C5 C4 134.51(18) . . . . ? C11B Sc1 C5 C4 143.45(15) . . . . ? C3 Sc1 C5 C4 -37.57(11) . . . . ? C12B Sc1 C5 C4 110.95(17) . . . . ? C2 Sc1 C5 C4 -77.82(12) . . . . ? B1 Sc1 C5 C4 -55.69(17) . . . . ? H1 Sc1 C10 C11 -174.9(7) . . . . ? H2 Sc1 C10 C11 136.1(8) . . . . ? C14 Sc1 C10 C11 114.0(4) . . . . ? C5 Sc1 C10 C11 -35.8(3) . . . . ? C4 Sc1 C10 C11 -14.4(4) . . . . ? C14B Sc1 C10 C11 104.6(4) . . . . ? C13 Sc1 C10 C11 76.6(3) . . . . ? C13B Sc1 C10 C11 64.8(3) . . . . ? C1 Sc1 C10 C11 -70.8(3) . . . . ? C10B Sc1 C10 C11 139.8(12) . . . . ? C12 Sc1 C10 C11 36.3(3) . . . . ? C11B Sc1 C10 C11 -10.3(3) . . . . ? C3 Sc1 C10 C11 -63.8(5) . . . . ? C12B Sc1 C10 C11 24.9(3) . . . . ? C2 Sc1 C10 C11 -94.5(3) . . . . ? B1 Sc1 C10 C11 162.0(3) . . . . ? H1 Sc1 C10 C14 71.1(7) . . . . ? H2 Sc1 C10 C14 22.1(8) . . . . ? C5 Sc1 C10 C14 -149.7(3) . . . . ? C4 Sc1 C10 C14 -128.4(3) . . . . ? C14B Sc1 C10 C14 -9.4(3) . . . . ? C13 Sc1 C10 C14 -37.4(3) . . . . ? C13B Sc1 C10 C14 -49.1(3) . . . . ? C1 Sc1 C10 C14 175.2(3) . . . . ? C10B Sc1 C10 C14 25.8(9) . . . . ? C12 Sc1 C10 C14 -77.7(3) . . . . ? C11 Sc1 C10 C14 -114.0(4) . . . . ? C11B Sc1 C10 C14 -124.3(5) . . . . ? C3 Sc1 C10 C14 -177.8(3) . . . . ? C12B Sc1 C10 C14 -89.1(3) . . . . ? C2 Sc1 C10 C14 151.5(2) . . . . ? B1 Sc1 C10 C14 48.1(3) . . . . ? H1 Sc1 C10 C15 -44.0(8) . . . . ? H2 Sc1 C10 C15 -93.1(9) . . . . ? C14 Sc1 C10 C15 -115.1(7) . . . . ? C5 Sc1 C10 C15 95.1(5) . . . . ? C4 Sc1 C10 C15 116.5(5) . . . . ? C14B Sc1 C10 C15 -124.5(6) . . . . ? C13 Sc1 C10 C15 -152.5(6) . . . . ? C13B Sc1 C10 C15 -164.3(6) . . . . ? C1 Sc1 C10 C15 60.1(5) . . . . ? C10B Sc1 C10 C15 -89.3(12) . . . . ? C12 Sc1 C10 C15 167.2(6) . . . . ? C11 Sc1 C10 C15 130.9(7) . . . . ? C11B Sc1 C10 C15 120.6(7) . . . . ? C3 Sc1 C10 C15 67.1(7) . . . . ? C12B Sc1 C10 C15 155.8(6) . . . . ? C2 Sc1 C10 C15 36.4(6) . . . . ? B1 Sc1 C10 C15 -67.1(5) . . . . ? C14 C10 C11 C12 1.1(5) . . . . ? C15 C10 C11 C12 179.6(6) . . . . ? Sc1 C10 C11 C12 -64.2(3) . . . . ? C14 C10 C11 C16 -171.1(5) . . . . ? C15 C10 C11 C16 7.3(9) . . . . ? Sc1 C10 C11 C16 123.5(5) . . . . ? C14 C10 C11 Sc1 65.3(3) . . . . ? C15 C10 C11 Sc1 -116.2(6) . . . . ? H1 Sc1 C11 C10 6.0(9) . . . . ? H2 Sc1 C11 C10 -66.8(10) . . . . ? C14 Sc1 C11 C10 -38.5(3) . . . . ? C5 Sc1 C11 C10 145.7(3) . . . . ? C4 Sc1 C11 C10 169.9(3) . . . . ? C14B Sc1 C11 C10 -49.3(3) . . . . ? C13 Sc1 C11 C10 -80.2(3) . . . . ? C13B Sc1 C11 C10 -90.5(4) . . . . ? C1 Sc1 C11 C10 114.4(3) . . . . ? C10B Sc1 C11 C10 -9.9(3) . . . . ? C12 Sc1 C11 C10 -116.8(4) . . . . ? C11B Sc1 C11 C10 23.1(8) . . . . ? C3 Sc1 C11 C10 154.9(3) . . . . ? C12B Sc1 C11 C10 -125.4(5) . . . . ? C2 Sc1 C11 C10 112.9(3) . . . . ? B1 Sc1 C11 C10 -25.4(4) . . . . ? H1 Sc1 C11 C12 122.8(8) . . . . ? H2 Sc1 C11 C12 49.9(10) . . . . ? C14 Sc1 C11 C12 78.3(3) . . . . ? C5 Sc1 C11 C12 -97.5(3) . . . . ? C10 Sc1 C11 C12 116.8(4) . . . . ? C4 Sc1 C11 C12 -73.3(3) . . . . ? C14B Sc1 C11 C12 67.4(3) . . . . ? C13 Sc1 C11 C12 36.5(2) . . . . ? C13B Sc1 C11 C12 26.2(2) . . . . ? C1 Sc1 C11 C12 -128.8(3) . . . . ? C10B Sc1 C11 C12 106.9(3) . . . . ? C11B Sc1 C11 C12 139.8(10) . . . . ? C3 Sc1 C11 C12 -88.3(3) . . . . ? C12B Sc1 C11 C12 -8.6(3) . . . . ? C2 Sc1 C11 C12 -130.4(2) . . . . ? B1 Sc1 C11 C12 91.4(3) . . . . ? H1 Sc1 C11 C16 -109.5(10) . . . . ? H2 Sc1 C11 C16 177.6(11) . . . . ? C14 Sc1 C11 C16 -154.1(7) . . . . ? C5 Sc1 C11 C16 30.1(6) . . . . ? C10 Sc1 C11 C16 -115.6(7) . . . . ? C4 Sc1 C11 C16 54.3(6) . . . . ? C14B Sc1 C11 C16 -164.9(7) . . . . ? C13 Sc1 C11 C16 164.2(7) . . . . ? C13B Sc1 C11 C16 153.9(7) . . . . ? C1 Sc1 C11 C16 -1.1(6) . . . . ? C10B Sc1 C11 C16 -125.4(7) . . . . ? C12 Sc1 C11 C16 127.7(7) . . . . ? C11B Sc1 C11 C16 -92.5(11) . . . . ? C3 Sc1 C11 C16 39.4(7) . . . . ? C12B Sc1 C11 C16 119.1(8) . . . . ? C2 Sc1 C11 C16 -2.7(7) . . . . ? B1 Sc1 C11 C16 -141.0(5) . . . . ? C10 C11 C12 C13 -1.0(5) . . . . ? C16 C11 C12 C13 170.4(5) . . . . ? Sc1 C11 C12 C13 -63.7(3) . . . . ? C10 C11 C12 C17 -171.3(4) . . . . ? C16 C11 C12 C17 0.1(8) . . . . ? Sc1 C11 C12 C17 126.0(4) . . . . ? C10 C11 C12 Sc1 62.7(3) . . . . ? C16 C11 C12 Sc1 -125.9(6) . . . . ? H1 Sc1 C12 C13 33.4(10) . . . . ? H2 Sc1 C12 C13 -30.2(7) . . . . ? C14 Sc1 C12 C13 38.4(2) . . . . ? C5 Sc1 C12 C13 -165.0(3) . . . . ? C10 Sc1 C12 C13 80.1(3) . . . . ? C4 Sc1 C12 C13 -131.9(2) . . . . ? C14B Sc1 C12 C13 28.1(2) . . . . ? C13B Sc1 C12 C13 -6.8(4) . . . . ? C1 Sc1 C12 C13 174.0(2) . . . . ? C10B Sc1 C12 C13 68.6(3) . . . . ? C11 Sc1 C12 C13 116.5(4) . . . . ? C11B Sc1 C12 C13 106.2(3) . . . . ? C3 Sc1 C12 C13 -123.7(2) . . . . ? C12B Sc1 C12 C13 135.2(9) . . . . ? C2 Sc1 C12 C13 -164.29(19) . . . . ? B1 Sc1 C12 C13 -2.2(3) . . . . ? H1 Sc1 C12 C11 -83.1(10) . . . . ? H2 Sc1 C12 C11 -146.6(7) . . . . ? C14 Sc1 C12 C11 -78.0(3) . . . . ? C5 Sc1 C12 C11 78.5(3) . . . . ? C10 Sc1 C12 C11 -36.4(3) . . . . ? C4 Sc1 C12 C11 111.7(3) . . . . ? C14B Sc1 C12 C11 -88.3(3) . . . . ? C13 Sc1 C12 C11 -116.5(4) . . . . ? C13B Sc1 C12 C11 -123.3(5) . . . . ? C1 Sc1 C12 C11 57.5(3) . . . . ? C10B Sc1 C12 C11 -47.9(3) . . . . ? C11B Sc1 C12 C11 -10.3(3) . . . . ? C3 Sc1 C12 C11 119.9(3) . . . . ? C12B Sc1 C12 C11 18.7(8) . . . . ? C2 Sc1 C12 C11 79.2(3) . . . . ? B1 Sc1 C12 C11 -118.6(3) . . . . ? H1 Sc1 C12 C17 159.9(10) . . . . ? H2 Sc1 C12 C17 96.3(8) . . . . ? C14 Sc1 C12 C17 164.9(6) . . . . ? C5 Sc1 C12 C17 -38.5(5) . . . . ? C10 Sc1 C12 C17 -153.4(6) . . . . ? C4 Sc1 C12 C17 -5.4(5) . . . . ? C14B Sc1 C12 C17 154.6(6) . . . . ? C13 Sc1 C12 C17 126.5(6) . . . . ? C13B Sc1 C12 C17 119.6(7) . . . . ? C1 Sc1 C12 C17 -59.6(5) . . . . ? C10B Sc1 C12 C17 -165.0(5) . . . . ? C11 Sc1 C12 C17 -117.1(6) . . . . ? C11B Sc1 C12 C17 -127.4(6) . . . . ? C3 Sc1 C12 C17 2.8(5) . . . . ? C12B Sc1 C12 C17 -98.4(10) . . . . ? C2 Sc1 C12 C17 -37.8(6) . . . . ? B1 Sc1 C12 C17 124.3(4) . . . . ? C11 C12 C13 C14 0.5(5) . . . . ? C17 C12 C13 C14 169.7(4) . . . . ? Sc1 C12 C13 C14 -64.4(3) . . . . ? C11 C12 C13 C18 -177.9(4) . . . . ? C17 C12 C13 C18 -8.7(7) . . . . ? Sc1 C12 C13 C18 117.2(4) . . . . ? C11 C12 C13 Sc1 64.9(3) . . . . ? C17 C12 C13 Sc1 -125.9(5) . . . . ? H1 Sc1 C13 C12 -156.0(7) . . . . ? H2 Sc1 C13 C12 152.4(7) . . . . ? C14 Sc1 C13 C12 -114.1(4) . . . . ? C5 Sc1 C13 C12 17.0(3) . . . . ? C10 Sc1 C13 C12 -76.7(3) . . . . ? C4 Sc1 C13 C12 54.7(3) . . . . ? C14B Sc1 C13 C12 -122.3(4) . . . . ? C13B Sc1 C13 C12 16.2(9) . . . . ? C1 Sc1 C13 C12 -9.9(4) . . . . ? C10B Sc1 C13 C12 -88.1(3) . . . . ? C11 Sc1 C13 C12 -36.4(3) . . . . ? C11B Sc1 C13 C12 -48.6(3) . . . . ? C3 Sc1 C13 C12 85.1(3) . . . . ? C12B Sc1 C13 C12 -11.4(2) . . . . ? C2 Sc1 C13 C12 65.1(7) . . . . ? B1 Sc1 C13 C12 178.3(3) . . . . ? H1 Sc1 C13 C14 -41.9(7) . . . . ? H2 Sc1 C13 C14 -93.5(7) . . . . ? C5 Sc1 C13 C14 131.2(3) . . . . ? C10 Sc1 C13 C14 37.4(3) . . . . ? C4 Sc1 C13 C14 168.8(2) . . . . ? C14B Sc1 C13 C14 -8.2(4) . . . . ? C13B Sc1 C13 C14 130.3(11) . . . . ? C1 Sc1 C13 C14 104.2(3) . . . . ? C10B Sc1 C13 C14 26.0(2) . . . . ? C12 Sc1 C13 C14 114.1(4) . . . . ? C11 Sc1 C13 C14 77.7(3) . . . . ? C11B Sc1 C13 C14 65.5(3) . . . . ? C3 Sc1 C13 C14 -160.8(2) . . . . ? C12B Sc1 C13 C14 102.7(3) . . . . ? C2 Sc1 C13 C14 179.2(5) . . . . ? B1 Sc1 C13 C14 -67.6(3) . . . . ? H1 Sc1 C13 C18 83.0(8) . . . . ? H2 Sc1 C13 C18 31.5(7) . . . . ? C14 Sc1 C13 C18 125.0(5) . . . . ? C5 Sc1 C13 C18 -103.9(4) . . . . ? C10 Sc1 C13 C18 162.4(5) . . . . ? C4 Sc1 C13 C18 -66.3(4) . . . . ? C14B Sc1 C13 C18 116.8(6) . . . . ? C13B Sc1 C13 C18 -104.7(11) . . . . ? C1 Sc1 C13 C18 -130.8(3) . . . . ? C10B Sc1 C13 C18 151.0(5) . . . . ? C12 Sc1 C13 C18 -120.9(5) . . . . ? C11 Sc1 C13 C18 -157.4(5) . . . . ? C11B Sc1 C13 C18 -169.5(5) . . . . ? C3 Sc1 C13 C18 -35.9(5) . . . . ? C12B Sc1 C13 C18 -132.3(5) . . . . ? C2 Sc1 C13 C18 -55.8(8) . . . . ? B1 Sc1 C13 C18 57.3(4) . . . . ? C11 C10 C14 C13 -0.8(5) . . . . ? C15 C10 C14 C13 -179.5(5) . . . . ? Sc1 C10 C14 C13 67.4(3) . . . . ? C11 C10 C14 Sc1 -68.2(4) . . . . ? C15 C10 C14 Sc1 113.1(5) . . . . ? C12 C13 C14 C10 0.2(5) . . . . ? C18 C13 C14 C10 178.4(4) . . . . ? Sc1 C13 C14 C10 -67.0(3) . . . . ? C12 C13 C14 Sc1 67.2(3) . . . . ? C18 C13 C14 Sc1 -114.6(4) . . . . ? H1 Sc1 C14 C10 -105.7(8) . . . . ? H2 Sc1 C14 C10 -160.8(7) . . . . ? C5 Sc1 C14 C10 43.3(4) . . . . ? C4 Sc1 C14 C10 96.1(4) . . . . ? C14B Sc1 C14 C10 137.8(13) . . . . ? C13 Sc1 C14 C10 115.3(4) . . . . ? C13B Sc1 C14 C10 103.8(4) . . . . ? C1 Sc1 C14 C10 -7.1(4) . . . . ? C10B Sc1 C14 C10 -10.2(3) . . . . ? C12 Sc1 C14 C10 77.9(3) . . . . ? C11 Sc1 C14 C10 37.4(3) . . . . ? C11B Sc1 C14 C10 25.4(3) . . . . ? C3 Sc1 C14 C10 177.1(4) . . . . ? C12B Sc1 C14 C10 65.3(3) . . . . ? C2 Sc1 C14 C10 -64.3(4) . . . . ? B1 Sc1 C14 C10 -133.4(3) . . . . ? H1 Sc1 C14 C13 139.0(7) . . . . ? H2 Sc1 C14 C13 83.9(7) . . . . ? C5 Sc1 C14 C13 -71.9(3) . . . . ? C10 Sc1 C14 C13 -115.3(4) . . . . ? C4 Sc1 C14 C13 -19.2(4) . . . . ? C14B Sc1 C14 C13 22.5(11) . . . . ? C13B Sc1 C14 C13 -11.5(3) . . . . ? C1 Sc1 C14 C13 -122.4(3) . . . . ? C10B Sc1 C14 C13 -125.5(5) . . . . ? C12 Sc1 C14 C13 -37.4(3) . . . . ? C11 Sc1 C14 C13 -77.9(3) . . . . ? C11B Sc1 C14 C13 -89.9(3) . . . . ? C3 Sc1 C14 C13 61.8(6) . . . . ? C12B Sc1 C14 C13 -49.9(3) . . . . ? C2 Sc1 C14 C13 -179.6(2) . . . . ? B1 Sc1 C14 C13 111.3(3) . . . . ? H1 Sc1 C10B C11B -155.9(7) . . . . ? H2 Sc1 C10B C11B 154.9(7) . . . . ? C14 Sc1 C10B C11B 123.6(4) . . . . ? C5 Sc1 C10B C11B -16.9(3) . . . . ? C10 Sc1 C10B C11B -21.7(9) . . . . ? C4 Sc1 C10B C11B 10.2(4) . . . . ? C14B Sc1 C10B C11B 114.7(3) . . . . ? C13 Sc1 C10B C11B 88.5(3) . . . . ? C13B Sc1 C10B C11B 76.8(3) . . . . ? C1 Sc1 C10B C11B -54.2(3) . . . . ? C12 Sc1 C10B C11B 48.5(2) . . . . ? C11 Sc1 C10B C11B 10.6(3) . . . . ? C3 Sc1 C10B C11B -66.2(6) . . . . ? C12B Sc1 C10B C11B 36.5(2) . . . . ? C2 Sc1 C10B C11B -84.4(3) . . . . ? B1 Sc1 C10B C11B 179.9(2) . . . . ? H1 Sc1 C10B C14B 89.4(7) . . . . ? H2 Sc1 C10B C14B 40.1(7) . . . . ? C14 Sc1 C10B C14B 8.9(4) . . . . ? C5 Sc1 C10B C14B -131.6(3) . . . . ? C10 Sc1 C10B C14B -136.4(11) . . . . ? C4 Sc1 C10B C14B -104.5(3) . . . . ? C13 Sc1 C10B C14B -26.2(2) . . . . ? C13B Sc1 C10B C14B -37.9(3) . . . . ? C1 Sc1 C10B C14B -168.9(2) . . . . ? C12 Sc1 C10B C14B -66.2(3) . . . . ? C11 Sc1 C10B C14B -104.1(3) . . . . ? C11B Sc1 C10B C14B -114.7(3) . . . . ? C3 Sc1 C10B C14B 179.1(5) . . . . ? C12B Sc1 C10B C14B -78.2(3) . . . . ? C2 Sc1 C10B C14B 160.9(2) . . . . ? B1 Sc1 C10B C14B 65.2(3) . . . . ? H1 Sc1 C10B C15B -37.2(8) . . . . ? H2 Sc1 C10B C15B -86.5(7) . . . . ? C14 Sc1 C10B C15B -117.7(6) . . . . ? C5 Sc1 C10B C15B 101.8(3) . . . . ? C10 Sc1 C10B C15B 97.0(11) . . . . ? C4 Sc1 C10B C15B 128.9(3) . . . . ? C14B Sc1 C10B C15B -126.6(5) . . . . ? C13 Sc1 C10B C15B -152.8(4) . . . . ? C13B Sc1 C10B C15B -164.5(4) . . . . ? C1 Sc1 C10B C15B 64.5(4) . . . . ? C12 Sc1 C10B C15B 167.2(4) . . . . ? C11 Sc1 C10B C15B 129.3(5) . . . . ? C11B Sc1 C10B C15B 118.7(5) . . . . ? C3 Sc1 C10B C15B 52.5(8) . . . . ? C12B Sc1 C10B C15B 155.2(4) . . . . ? C2 Sc1 C10B C15B 34.3(4) . . . . ? B1 Sc1 C10B C15B -61.4(3) . . . . ? C14B C10B C11B C12B -0.2(4) . . . . ? C15B C10B C11B C12B 177.7(3) . . . . ? Sc1 C10B C11B C12B -65.4(3) . . . . ? C14B C10B C11B C16B -170.7(4) . . . . ? C15B C10B C11B C16B 7.2(6) . . . . ? Sc1 C10B C11B C16B 124.1(4) . . . . ? C14B C10B C11B Sc1 65.3(3) . . . . ? C15B C10B C11B Sc1 -116.9(3) . . . . ? H1 Sc1 C11B C10B 26.0(8) . . . . ? H2 Sc1 C11B C10B -36.6(10) . . . . ? C14 Sc1 C11B C10B -27.4(2) . . . . ? C5 Sc1 C11B C10B 165.1(2) . . . . ? C10 Sc1 C11B C10B 9.3(4) . . . . ? C4 Sc1 C11B C10B -173.7(2) . . . . ? C14B Sc1 C11B C10B -37.8(2) . . . . ? C13 Sc1 C11B C10B -68.5(2) . . . . ? C13B Sc1 C11B C10B -79.5(3) . . . . ? C1 Sc1 C11B C10B 132.2(2) . . . . ? C12 Sc1 C11B C10B -106.6(3) . . . . ? C11 Sc1 C11B C10B -138.5(10) . . . . ? C3 Sc1 C11B C10B 163.75(19) . . . . ? C12B Sc1 C11B C10B -116.1(3) . . . . ? C2 Sc1 C11B C10B 123.6(2) . . . . ? B1 Sc1 C11B C10B -0.2(3) . . . . ? H1 Sc1 C11B C12B 142.1(8) . . . . ? H2 Sc1 C11B C12B 79.5(10) . . . . ? C14 Sc1 C11B C12B 88.7(3) . . . . ? C5 Sc1 C11B C12B -78.8(3) . . . . ? C10 Sc1 C11B C12B 125.3(5) . . . . ? C4 Sc1 C11B C12B -57.7(3) . . . . ? C14B Sc1 C11B C12B 78.2(3) . . . . ? C13 Sc1 C11B C12B 47.6(3) . . . . ? C13B Sc1 C11B C12B 36.6(3) . . . . ? C1 Sc1 C11B C12B -111.7(3) . . . . ? C10B Sc1 C11B C12B 116.1(3) . . . . ? C12 Sc1 C11B C12B 9.5(2) . . . . ? C11 Sc1 C11B C12B -22.5(8) . . . . ? C3 Sc1 C11B C12B -80.2(3) . . . . ? C2 Sc1 C11B C12B -120.3(2) . . . . ? B1 Sc1 C11B C12B 115.9(3) . . . . ? H1 Sc1 C11B C16B -101.4(8) . . . . ? H2 Sc1 C11B C16B -163.9(10) . . . . ? C14 Sc1 C11B C16B -154.7(5) . . . . ? C5 Sc1 C11B C16B 37.7(4) . . . . ? C10 Sc1 C11B C16B -118.1(6) . . . . ? C4 Sc1 C11B C16B 58.9(4) . . . . ? C14B Sc1 C11B C16B -165.2(5) . . . . ? C13 Sc1 C11B C16B 164.1(5) . . . . ? C13B Sc1 C11B C16B 153.2(5) . . . . ? C1 Sc1 C11B C16B 4.9(4) . . . . ? C10B Sc1 C11B C16B -127.4(6) . . . . ? C12 Sc1 C11B C16B 126.1(5) . . . . ? C11 Sc1 C11B C16B 94.1(10) . . . . ? C3 Sc1 C11B C16B 36.4(5) . . . . ? C12B Sc1 C11B C16B 116.5(5) . . . . ? C2 Sc1 C11B C16B -3.7(5) . . . . ? B1 Sc1 C11B C16B -127.5(4) . . . . ? C10B C11B C12B C13B 1.1(5) . . . . ? C16B C11B C12B C13B 172.7(4) . . . . ? Sc1 C11B C12B C13B -63.1(3) . . . . ? C10B C11B C12B C17B -168.8(4) . . . . ? C16B C11B C12B C17B 2.8(7) . . . . ? Sc1 C11B C12B C17B 127.0(5) . . . . ? C10B C11B C12B Sc1 64.2(3) . . . . ? C16B C11B C12B Sc1 -124.2(4) . . . . ? H1 Sc1 C12B C13B 61.6(10) . . . . ? H2 Sc1 C12B C13B -11.1(8) . . . . ? C14 Sc1 C12B C13B 49.0(3) . . . . ? C5 Sc1 C12B C13B -146.4(3) . . . . ? C10 Sc1 C12B C13B 90.7(3) . . . . ? C4 Sc1 C12B C13B -115.0(3) . . . . ? C14B Sc1 C12B C13B 38.2(3) . . . . ? C13 Sc1 C12B C13B 8.4(3) . . . . ? C1 Sc1 C12B C13B -170.7(3) . . . . ? C10B Sc1 C12B C13B 79.5(3) . . . . ? C12 Sc1 C12B C13B -27.3(8) . . . . ? C11 Sc1 C12B C13B 126.4(5) . . . . ? C11B Sc1 C12B C13B 116.1(4) . . . . ? C3 Sc1 C12B C13B -113.9(3) . . . . ? C2 Sc1 C12B C13B -156.6(2) . . . . ? B1 Sc1 C12B C13B 22.1(4) . . . . ? H1 Sc1 C12B C11B -54.5(10) . . . . ? H2 Sc1 C12B C11B -127.2(8) . . . . ? C14 Sc1 C12B C11B -67.1(3) . . . . ? C5 Sc1 C12B C11B 97.5(3) . . . . ? C10 Sc1 C12B C11B -25.4(2) . . . . ? C4 Sc1 C12B C11B 128.9(2) . . . . ? C14B Sc1 C12B C11B -77.9(3) . . . . ? C13 Sc1 C12B C11B -107.7(3) . . . . ? C13B Sc1 C12B C11B -116.1(4) . . . . ? C1 Sc1 C12B C11B 73.2(2) . . . . ? C10B Sc1 C12B C11B -36.6(2) . . . . ? C12 Sc1 C12B C11B -143.4(10) . . . . ? C11 Sc1 C12B C11B 10.3(4) . . . . ? C3 Sc1 C12B C11B 130.0(2) . . . . ? C2 Sc1 C12B C11B 87.3(2) . . . . ? B1 Sc1 C12B C11B -94.0(3) . . . . ? H1 Sc1 C12B C17B 175.8(10) . . . . ? H2 Sc1 C12B C17B 103.0(9) . . . . ? C14 Sc1 C12B C17B 163.1(6) . . . . ? C5 Sc1 C12B C17B -32.3(4) . . . . ? C10 Sc1 C12B C17B -155.2(6) . . . . ? C4 Sc1 C12B C17B -0.9(5) . . . . ? C14B Sc1 C12B C17B 152.3(6) . . . . ? C13 Sc1 C12B C17B 122.6(6) . . . . ? C13B Sc1 C12B C17B 114.1(6) . . . . ? C1 Sc1 C12B C17B -56.6(5) . . . . ? C10B Sc1 C12B C17B -166.4(6) . . . . ? C12 Sc1 C12B C17B 86.8(10) . . . . ? C11 Sc1 C12B C17B -119.5(7) . . . . ? C11B Sc1 C12B C17B -129.8(6) . . . . ? C3 Sc1 C12B C17B 0.2(5) . . . . ? C2 Sc1 C12B C17B -42.5(6) . . . . ? B1 Sc1 C12B C17B 136.3(4) . . . . ? C11B C12B C13B C14B -1.6(5) . . . . ? C17B C12B C13B C14B 169.6(4) . . . . ? Sc1 C12B C13B C14B -66.2(3) . . . . ? C11B C12B C13B C18B 179.5(5) . . . . ? C17B C12B C13B C18B -9.3(8) . . . . ? Sc1 C12B C13B C18B 114.8(5) . . . . ? C11B C12B C13B Sc1 64.7(3) . . . . ? C17B C12B C13B Sc1 -124.1(4) . . . . ? H1 Sc1 C13B C12B -137.4(8) . . . . ? H2 Sc1 C13B C12B 170.8(7) . . . . ? C14 Sc1 C13B C12B -105.1(4) . . . . ? C5 Sc1 C13B C12B 35.1(3) . . . . ? C10 Sc1 C13B C12B -65.0(3) . . . . ? C4 Sc1 C13B C12B 70.6(3) . . . . ? C14B Sc1 C13B C12B -114.4(4) . . . . ? C13 Sc1 C13B C12B -145.7(12) . . . . ? C1 Sc1 C13B C12B 13.2(4) . . . . ? C10B Sc1 C13B C12B -76.8(3) . . . . ? C12 Sc1 C13B C12B 12.1(3) . . . . ? C11 Sc1 C13B C12B -24.6(3) . . . . ? C11B Sc1 C13B C12B -36.5(2) . . . . ? C3 Sc1 C13B C12B 94.2(3) . . . . ? C2 Sc1 C13B C12B 60.3(5) . . . . ? B1 Sc1 C13B C12B -164.1(3) . . . . ? H1 Sc1 C13B C14B -22.9(8) . . . . ? H2 Sc1 C13B C14B -74.8(7) . . . . ? C14 Sc1 C13B C14B 9.3(3) . . . . ? C5 Sc1 C13B C14B 149.6(3) . . . . ? C10 Sc1 C13B C14B 49.5(3) . . . . ? C4 Sc1 C13B C14B -175.0(3) . . . . ? C13 Sc1 C13B C14B -31.2(9) . . . . ? C1 Sc1 C13B C14B 127.6(3) . . . . ? C10B Sc1 C13B C14B 37.6(3) . . . . ? C12 Sc1 C13B C14B 126.6(5) . . . . ? C11 Sc1 C13B C14B 89.9(3) . . . . ? C11B Sc1 C13B C14B 77.9(3) . . . . ? C3 Sc1 C13B C14B -151.3(2) . . . . ? C12B Sc1 C13B C14B 114.4(4) . . . . ? C2 Sc1 C13B C14B 174.7(3) . . . . ? B1 Sc1 C13B C14B -49.7(3) . . . . ? H1 Sc1 C13B C18B 93.7(9) . . . . ? H2 Sc1 C13B C18B 41.9(8) . . . . ? C14 Sc1 C13B C18B 126.0(6) . . . . ? C5 Sc1 C13B C18B -93.8(4) . . . . ? C10 Sc1 C13B C18B 166.1(5) . . . . ? C4 Sc1 C13B C18B -58.4(4) . . . . ? C14B Sc1 C13B C18B 116.6(6) . . . . ? C13 Sc1 C13B C18B 85.4(11) . . . . ? C1 Sc1 C13B C18B -115.8(4) . . . . ? C10B Sc1 C13B C18B 154.3(5) . . . . ? C12 Sc1 C13B C18B -116.8(7) . . . . ? C11 Sc1 C13B C18B -153.5(6) . . . . ? C11B Sc1 C13B C18B -165.5(5) . . . . ? C3 Sc1 C13B C18B -34.7(5) . . . . ? C12B Sc1 C13B C18B -128.9(6) . . . . ? C2 Sc1 C13B C18B -68.7(7) . . . . ? B1 Sc1 C13B C18B 67.0(4) . . . . ? C11B C10B C14B C13B -0.8(5) . . . . ? C15B C10B C14B C13B -178.4(4) . . . . ? Sc1 C10B C14B C13B 66.5(3) . . . . ? C11B C10B C14B Sc1 -67.3(3) . . . . ? C15B C10B C14B Sc1 115.1(4) . . . . ? C12B C13B C14B C10B 1.5(5) . . . . ? C18B C13B C14B C10B -179.4(4) . . . . ? Sc1 C13B C14B C10B -67.0(3) . . . . ? C12B C13B C14B Sc1 68.5(3) . . . . ? C18B C13B C14B Sc1 -112.4(4) . . . . ? H1 Sc1 C14B C10B -86.5(7) . . . . ? H2 Sc1 C14B C10B -142.1(7) . . . . ? C14 Sc1 C14B C10B -24.2(11) . . . . ? C5 Sc1 C14B C10B 70.8(3) . . . . ? C10 Sc1 C14B C10B 10.5(3) . . . . ? C4 Sc1 C14B C10B 121.8(3) . . . . ? C13 Sc1 C14B C10B 126.2(4) . . . . ? C13B Sc1 C14B C10B 114.4(4) . . . . ? C1 Sc1 C14B C10B 18.7(4) . . . . ? C12 Sc1 C14B C10B 89.8(3) . . . . ? C11 Sc1 C14B C10B 49.4(3) . . . . ? C11B Sc1 C14B C10B 37.0(2) . . . . ? C3 Sc1 C14B C10B -179.5(2) . . . . ? C12B Sc1 C14B C10B 77.3(3) . . . . ? C2 Sc1 C14B C10B -59.1(6) . . . . ? B1 Sc1 C14B C10B -114.1(3) . . . . ? H1 Sc1 C14B C13B 159.2(7) . . . . ? H2 Sc1 C14B C13B 103.5(7) . . . . ? C14 Sc1 C14B C13B -138.6(13) . . . . ? C5 Sc1 C14B C13B -43.5(4) . . . . ? C10 Sc1 C14B C13B -103.8(4) . . . . ? C4 Sc1 C14B C13B 7.5(4) . . . . ? C13 Sc1 C14B C13B 11.8(3) . . . . ? C1 Sc1 C14B C13B -95.7(4) . . . . ? C10B Sc1 C14B C13B -114.4(4) . . . . ? C12 Sc1 C14B C13B -24.6(3) . . . . ? C11 Sc1 C14B C13B -65.0(3) . . . . ? C11B Sc1 C14B C13B -77.4(3) . . . . ? C3 Sc1 C14B C13B 66.1(4) . . . . ? C12B Sc1 C14B C13B -37.1(3) . . . . ? C2 Sc1 C14B C13B -173.5(4) . . . . ? B1 Sc1 C14B C13B 131.6(3) . . . . ? H1 B1 C19 C20 174.8(12) . . . . ? H2 B1 C19 C20 65.9(11) . . . . ? C23 B1 C19 C20 -59.9(2) . . . . ? Sc1 B1 C19 C20 122.15(16) . . . . ? H1 B1 C19 C26 -60.9(12) . . . . ? H2 B1 C19 C26 -169.7(11) . . . . ? C23 B1 C19 C26 64.46(19) . . . . ? Sc1 B1 C19 C26 -113.51(16) . . . . ? C26 C19 C20 C21 -68.9(2) . . . . ? B1 C19 C20 C21 51.9(2) . . . . ? C19 C20 C21 C22 -43.3(3) . . . . ? C20 C21 C22 C23 46.2(3) . . . . ? C21 C22 C23 C24 64.8(2) . . . . ? C21 C22 C23 B1 -57.0(2) . . . . ? H1 B1 C23 C22 -175.9(12) . . . . ? H2 B1 C23 C22 -63.8(11) . . . . ? C19 B1 C23 C22 61.9(2) . . . . ? Sc1 B1 C23 C22 -120.15(17) . . . . ? H1 B1 C23 C24 59.0(12) . . . . ? H2 B1 C23 C24 171.1(11) . . . . ? C19 B1 C23 C24 -63.2(2) . . . . ? Sc1 B1 C23 C24 114.76(17) . . . . ? C22 C23 C24 C25 -68.8(2) . . . . ? B1 C23 C24 C25 53.0(2) . . . . ? C23 C24 C25 C26 -42.4(3) . . . . ? C24 C25 C26 C19 44.4(2) . . . . ? C20 C19 C26 C25 66.1(2) . . . . ? B1 C19 C26 C25 -56.4(2) . . . . ? H4 Sc2 B2 H3 -179(2) . . . . ? C40 Sc2 B2 H3 97.7(14) . . . . ? C31 Sc2 B2 H3 -87.4(14) . . . . ? C36B Sc2 B2 H3 59.4(14) . . . . ? C40B Sc2 B2 H3 81.5(14) . . . . ? C27 Sc2 B2 H3 -120.5(14) . . . . ? C37B Sc2 B2 H3 79.9(14) . . . . ? C30 Sc2 B2 H3 -56.0(14) . . . . ? C38B Sc2 B2 H3 120.8(14) . . . . ? C39B Sc2 B2 H3 114.4(14) . . . . ? C36 Sc2 B2 H3 66.0(14) . . . . ? C39 Sc2 B2 H3 121.3(14) . . . . ? C28 Sc2 B2 H3 -105.3(14) . . . . ? C29 Sc2 B2 H3 -72.6(14) . . . . ? C37 Sc2 B2 H3 63.4(14) . . . . ? C38 Sc2 B2 H3 106.0(14) . . . . ? H3 Sc2 B2 H4 179(2) . . . . ? C40 Sc2 B2 H4 -82.9(14) . . . . ? C31 Sc2 B2 H4 92.1(14) . . . . ? C36B Sc2 B2 H4 -121.1(14) . . . . ? C40B Sc2 B2 H4 -99.1(14) . . . . ? C27 Sc2 B2 H4 58.9(14) . . . . ? C37B Sc2 B2 H4 -100.6(14) . . . . ? C30 Sc2 B2 H4 123.4(14) . . . . ? C38B Sc2 B2 H4 -59.7(14) . . . . ? C39B Sc2 B2 H4 -66.2(14) . . . . ? C36 Sc2 B2 H4 -114.6(14) . . . . ? C39 Sc2 B2 H4 -59.3(14) . . . . ? C28 Sc2 B2 H4 74.1(14) . . . . ? C29 Sc2 B2 H4 106.9(14) . . . . ? C37 Sc2 B2 H4 -117.1(14) . . . . ? C38 Sc2 B2 H4 -74.5(14) . . . . ? H4 Sc2 B2 C45 -90.1(14) . . . . ? H3 Sc2 B2 C45 89.4(14) . . . . ? C40 Sc2 B2 C45 -173.0(3) . . . . ? C31 Sc2 B2 C45 2.0(2) . . . . ? C36B Sc2 B2 C45 148.8(3) . . . . ? C40B Sc2 B2 C45 170.8(3) . . . . ? C27 Sc2 B2 C45 -31.19(19) . . . . ? C37B Sc2 B2 C45 169.3(4) . . . . ? C30 Sc2 B2 C45 33.31(18) . . . . ? C38B Sc2 B2 C45 -149.8(2) . . . . ? C39B Sc2 B2 C45 -156.3(2) . . . . ? C36 Sc2 B2 C45 155.3(2) . . . . ? C39 Sc2 B2 C45 -149.35(19) . . . . ? C28 Sc2 B2 C45 -15.97(16) . . . . ? C29 Sc2 B2 C45 16.79(16) . . . . ? C37 Sc2 B2 C45 152.8(2) . . . . ? C38 Sc2 B2 C45 -164.6(3) . . . . ? H4 Sc2 B2 C49 89.7(14) . . . . ? H3 Sc2 B2 C49 -90.8(14) . . . . ? C40 Sc2 B2 C49 6.8(3) . . . . ? C31 Sc2 B2 C49 -178.19(15) . . . . ? C36B Sc2 B2 C49 -31.4(3) . . . . ? C40B Sc2 B2 C49 -9.4(2) . . . . ? C27 Sc2 B2 C49 148.63(15) . . . . ? C37B Sc2 B2 C49 -10.9(4) . . . . ? C30 Sc2 B2 C49 -146.87(15) . . . . ? C38B Sc2 B2 C49 30.0(2) . . . . ? C39B Sc2 B2 C49 23.5(2) . . . . ? C36 Sc2 B2 C49 -24.9(2) . . . . ? C39 Sc2 B2 C49 30.5(2) . . . . ? C28 Sc2 B2 C49 163.85(16) . . . . ? C29 Sc2 B2 C49 -163.40(16) . . . . ? C37 Sc2 B2 C49 -27.4(3) . . . . ? C38 Sc2 B2 C49 15.2(3) . . . . ? H4 Sc2 C27 C31 167.7(7) . . . . ? H3 Sc2 C27 C31 112.2(8) . . . . ? C40 Sc2 C27 C31 -101.1(2) . . . . ? C36B Sc2 C27 C31 -36.9(3) . . . . ? C40B Sc2 C27 C31 -86.0(4) . . . . ? C37B Sc2 C27 C31 -50.8(2) . . . . ? C30 Sc2 C27 C31 37.61(12) . . . . ? C38B Sc2 C27 C31 -84.3(2) . . . . ? C39B Sc2 C27 C31 -107.68(18) . . . . ? C36 Sc2 C27 C31 -47.8(3) . . . . ? C39 Sc2 C27 C31 -96.2(2) . . . . ? C28 Sc2 C27 C31 114.57(18) . . . . ? C29 Sc2 C27 C31 78.17(13) . . . . ? C37 Sc2 C27 C31 -40.2(2) . . . . ? C38 Sc2 C27 C31 -66.0(2) . . . . ? B2 Sc2 C27 C31 143.13(12) . . . . ? H4 Sc2 C27 C28 53.2(7) . . . . ? H3 Sc2 C27 C28 -2.4(8) . . . . ? C40 Sc2 C27 C28 144.3(2) . . . . ? C31 Sc2 C27 C28 -114.57(18) . . . . ? C36B Sc2 C27 C28 -151.4(3) . . . . ? C40B Sc2 C27 C28 159.5(4) . . . . ? C37B Sc2 C27 C28 -165.4(2) . . . . ? C30 Sc2 C27 C28 -76.96(13) . . . . ? C38B Sc2 C27 C28 161.1(2) . . . . ? C39B Sc2 C27 C28 137.76(18) . . . . ? C36 Sc2 C27 C28 -162.4(3) . . . . ? C39 Sc2 C27 C28 149.2(2) . . . . ? C29 Sc2 C27 C28 -36.40(12) . . . . ? C37 Sc2 C27 C28 -154.8(2) . . . . ? C38 Sc2 C27 C28 179.4(2) . . . . ? B2 Sc2 C27 C28 28.56(16) . . . . ? H4 Sc2 C27 C32 -68.5(7) . . . . ? H3 Sc2 C27 C32 -124.1(9) . . . . ? C40 Sc2 C27 C32 22.7(4) . . . . ? C31 Sc2 C27 C32 123.7(3) . . . . ? C36B Sc2 C27 C32 86.9(4) . . . . ? C40B Sc2 C27 C32 37.8(5) . . . . ? C37B Sc2 C27 C32 72.9(3) . . . . ? C30 Sc2 C27 C32 161.4(3) . . . . ? C38B Sc2 C27 C32 39.4(3) . . . . ? C39B Sc2 C27 C32 16.1(3) . . . . ? C36 Sc2 C27 C32 75.9(4) . . . . ? C39 Sc2 C27 C32 27.5(3) . . . . ? C28 Sc2 C27 C32 -121.7(3) . . . . ? C29 Sc2 C27 C32 -158.1(3) . . . . ? C37 Sc2 C27 C32 83.5(3) . . . . ? C38 Sc2 C27 C32 57.7(3) . . . . ? B2 Sc2 C27 C32 -93.1(3) . . . . ? C31 C27 C28 C29 -0.4(2) . . . . ? C32 C27 C28 C29 -176.93(19) . . . . ? Sc2 C27 C28 C29 65.16(13) . . . . ? C31 C27 C28 C33 172.88(19) . . . . ? C32 C27 C28 C33 -3.6(3) . . . . ? Sc2 C27 C28 C33 -121.54(19) . . . . ? C31 C27 C28 Sc2 -65.58(14) . . . . ? C32 C27 C28 Sc2 117.9(2) . . . . ? H4 Sc2 C28 C29 116.2(7) . . . . ? H3 Sc2 C28 C29 62.2(6) . . . . ? C40 Sc2 C28 C29 163.1(4) . . . . ? C31 Sc2 C28 C29 -78.13(13) . . . . ? C36B Sc2 C28 C29 -51.2(5) . . . . ? C40B Sc2 C28 C29 125.2(9) . . . . ? C27 Sc2 C28 C29 -115.97(19) . . . . ? C37B Sc2 C28 C29 -96.2(3) . . . . ? C30 Sc2 C28 C29 -36.61(11) . . . . ? C38B Sc2 C28 C29 -139.4(3) . . . . ? C39B Sc2 C28 C29 178.2(3) . . . . ? C36 Sc2 C28 C29 -35.0(11) . . . . ? C39 Sc2 C28 C29 -157.2(3) . . . . ? C37 Sc2 C28 C29 -77.5(3) . . . . ? C38 Sc2 C28 C29 -116.7(3) . . . . ? B2 Sc2 C28 C29 88.69(12) . . . . ? H4 Sc2 C28 C27 -127.9(7) . . . . ? H3 Sc2 C28 C27 178.2(7) . . . . ? C40 Sc2 C28 C27 -81.0(4) . . . . ? C31 Sc2 C28 C27 37.84(14) . . . . ? C36B Sc2 C28 C27 64.8(5) . . . . ? C40B Sc2 C28 C27 -118.9(9) . . . . ? C37B Sc2 C28 C27 19.8(3) . . . . ? C30 Sc2 C28 C27 79.36(15) . . . . ? C38B Sc2 C28 C27 -23.4(3) . . . . ? C39B Sc2 C28 C27 -65.8(3) . . . . ? C36 Sc2 C28 C27 80.9(11) . . . . ? C39 Sc2 C28 C27 -41.2(3) . . . . ? C29 Sc2 C28 C27 115.97(19) . . . . ? C37 Sc2 C28 C27 38.4(3) . . . . ? C38 Sc2 C28 C27 -0.7(3) . . . . ? B2 Sc2 C28 C27 -155.34(14) . . . . ? H4 Sc2 C28 C33 -8.9(7) . . . . ? H3 Sc2 C28 C33 -62.9(7) . . . . ? C40 Sc2 C28 C33 38.0(5) . . . . ? C31 Sc2 C28 C33 156.8(2) . . . . ? C36B Sc2 C28 C33 -176.3(5) . . . . ? C40B Sc2 C28 C33 0.1(9) . . . . ? C27 Sc2 C28 C33 118.9(3) . . . . ? C37B Sc2 C28 C33 138.7(3) . . . . ? C30 Sc2 C28 C33 -161.7(2) . . . . ? C38B Sc2 C28 C33 95.5(3) . . . . ? C39B Sc2 C28 C33 53.1(4) . . . . ? C36 Sc2 C28 C33 -160.1(11) . . . . ? C39 Sc2 C28 C33 77.7(4) . . . . ? C29 Sc2 C28 C33 -125.1(3) . . . . ? C37 Sc2 C28 C33 157.3(3) . . . . ? C38 Sc2 C28 C33 118.2(3) . . . . ? B2 Sc2 C28 C33 -36.4(2) . . . . ? C27 C28 C29 C30 -0.4(2) . . . . ? C33 C28 C29 C30 -173.38(19) . . . . ? Sc2 C28 C29 C30 62.58(13) . . . . ? C27 C28 C29 C34 171.82(18) . . . . ? C33 C28 C29 C34 -1.2(3) . . . . ? Sc2 C28 C29 C34 -125.25(18) . . . . ? C27 C28 C29 Sc2 -62.94(13) . . . . ? C33 C28 C29 Sc2 124.0(2) . . . . ? H4 Sc2 C29 C28 -63.5(7) . . . . ? H3 Sc2 C29 C28 -117.1(7) . . . . ? C40 Sc2 C29 C28 -145.4(7) . . . . ? C31 Sc2 C29 C28 78.39(14) . . . . ? C36B Sc2 C29 C28 156.7(3) . . . . ? C40B Sc2 C29 C28 -159.8(4) . . . . ? C27 Sc2 C29 C28 37.03(14) . . . . ? C37B Sc2 C29 C28 112.6(3) . . . . ? C30 Sc2 C29 C28 116.62(17) . . . . ? C38B Sc2 C29 C28 69.2(3) . . . . ? C39B Sc2 C29 C28 -9.2(16) . . . . ? C36 Sc2 C29 C28 171.0(3) . . . . ? C39 Sc2 C29 C28 51.7(5) . . . . ? C37 Sc2 C29 C28 130.6(3) . . . . ? C38 Sc2 C29 C28 90.6(3) . . . . ? B2 Sc2 C29 C28 -90.72(13) . . . . ? H4 Sc2 C29 C30 179.9(7) . . . . ? H3 Sc2 C29 C30 126.3(7) . . . . ? C40 Sc2 C29 C30 98.0(7) . . . . ? C31 Sc2 C29 C30 -38.23(12) . . . . ? C36B Sc2 C29 C30 40.1(3) . . . . ? C40B Sc2 C29 C30 83.6(4) . . . . ? C27 Sc2 C29 C30 -79.59(14) . . . . ? C37B Sc2 C29 C30 -4.0(3) . . . . ? C38B Sc2 C29 C30 -47.4(3) . . . . ? C39B Sc2 C29 C30 -125.9(16) . . . . ? C36 Sc2 C29 C30 54.4(4) . . . . ? C39 Sc2 C29 C30 -64.9(5) . . . . ? C28 Sc2 C29 C30 -116.62(17) . . . . ? C37 Sc2 C29 C30 14.0(3) . . . . ? C38 Sc2 C29 C30 -26.1(3) . . . . ? B2 Sc2 C29 C30 152.66(12) . . . . ? H4 Sc2 C29 C34 61.8(7) . . . . ? H3 Sc2 C29 C34 8.1(7) . . . . ? C40 Sc2 C29 C34 -20.2(7) . . . . ? C31 Sc2 C29 C34 -156.37(19) . . . . ? C36B Sc2 C29 C34 -78.0(3) . . . . ? C40B Sc2 C29 C34 -34.5(4) . . . . ? C27 Sc2 C29 C34 162.27(19) . . . . ? C37B Sc2 C29 C34 -122.1(3) . . . . ? C30 Sc2 C29 C34 -118.1(2) . . . . ? C38B Sc2 C29 C34 -165.6(3) . . . . ? C39B Sc2 C29 C34 116.0(16) . . . . ? C36 Sc2 C29 C34 -63.8(4) . . . . ? C39 Sc2 C29 C34 177.0(5) . . . . ? C28 Sc2 C29 C34 125.2(2) . . . . ? C37 Sc2 C29 C34 -104.2(3) . . . . ? C38 Sc2 C29 C34 -144.2(3) . . . . ? B2 Sc2 C29 C34 34.52(16) . . . . ? C28 C29 C30 C31 1.0(2) . . . . ? C34 C29 C30 C31 -171.59(17) . . . . ? Sc2 C29 C30 C31 65.20(13) . . . . ? C28 C29 C30 C35 175.77(18) . . . . ? C34 C29 C30 C35 3.2(3) . . . . ? Sc2 C29 C30 C35 -120.02(19) . . . . ? C28 C29 C30 Sc2 -64.22(13) . . . . ? C34 C29 C30 Sc2 123.21(17) . . . . ? H4 Sc2 C30 C31 -114.3(8) . . . . ? H3 Sc2 C30 C31 -168.3(7) . . . . ? C40 Sc2 C30 C31 87.7(4) . . . . ? C36B Sc2 C30 C31 96.2(2) . . . . ? C40B Sc2 C30 C31 107.0(2) . . . . ? C27 Sc2 C30 C31 -37.40(14) . . . . ? C37B Sc2 C30 C31 62.7(3) . . . . ? C38B Sc2 C30 C31 37.5(2) . . . . ? C39B Sc2 C30 C31 54.3(4) . . . . ? C36 Sc2 C30 C31 102.3(2) . . . . ? C39 Sc2 C30 C31 38.0(2) . . . . ? C28 Sc2 C30 C31 -78.06(14) . . . . ? C29 Sc2 C30 C31 -114.16(18) . . . . ? C37 Sc2 C30 C31 77.2(2) . . . . ? C38 Sc2 C30 C31 46.7(2) . . . . ? B2 Sc2 C30 C31 -145.44(13) . . . . ? H4 Sc2 C30 C29 -0.1(8) . . . . ? H3 Sc2 C30 C29 -54.1(7) . . . . ? C40 Sc2 C30 C29 -158.2(4) . . . . ? C31 Sc2 C30 C29 114.16(18) . . . . ? C36B Sc2 C30 C29 -149.7(2) . . . . ? C40B Sc2 C30 C29 -138.9(2) . . . . ? C27 Sc2 C30 C29 76.76(13) . . . . ? C37B Sc2 C30 C29 176.9(3) . . . . ? C38B Sc2 C30 C29 151.71(16) . . . . ? C39B Sc2 C30 C29 168.4(4) . . . . ? C36 Sc2 C30 C29 -143.6(2) . . . . ? C39 Sc2 C30 C29 152.21(18) . . . . ? C28 Sc2 C30 C29 36.10(11) . . . . ? C37 Sc2 C30 C29 -168.6(2) . . . . ? C38 Sc2 C30 C29 160.91(19) . . . . ? B2 Sc2 C30 C29 -31.28(13) . . . . ? H4 Sc2 C30 C35 122.4(9) . . . . ? H3 Sc2 C30 C35 68.4(7) . . . . ? C40 Sc2 C30 C35 -35.6(4) . . . . ? C31 Sc2 C30 C35 -123.3(2) . . . . ? C36B Sc2 C30 C35 -27.1(2) . . . . ? C40B Sc2 C30 C35 -16.3(3) . . . . ? C27 Sc2 C30 C35 -160.67(19) . . . . ? C37B Sc2 C30 C35 -60.6(3) . . . . ? C38B Sc2 C30 C35 -85.7(2) . . . . ? C39B Sc2 C30 C35 -69.0(4) . . . . ? C36 Sc2 C30 C35 -21.0(3) . . . . ? C39 Sc2 C30 C35 -85.2(2) . . . . ? C28 Sc2 C30 C35 158.67(19) . . . . ? C29 Sc2 C30 C35 122.6(2) . . . . ? C37 Sc2 C30 C35 -46.0(2) . . . . ? C38 Sc2 C30 C35 -76.5(2) . . . . ? B2 Sc2 C30 C35 91.29(17) . . . . ? C28 C27 C31 C30 1.0(2) . . . . ? C32 C27 C31 C30 177.4(2) . . . . ? Sc2 C27 C31 C30 -67.20(13) . . . . ? C28 C27 C31 Sc2 68.23(14) . . . . ? C32 C27 C31 Sc2 -115.4(2) . . . . ? C29 C30 C31 C27 -1.3(2) . . . . ? C35 C30 C31 C27 -175.85(19) . . . . ? Sc2 C30 C31 C27 66.97(14) . . . . ? C29 C30 C31 Sc2 -68.22(13) . . . . ? C35 C30 C31 Sc2 117.19(19) . . . . ? H4 Sc2 C31 C27 -17.1(9) . . . . ? H3 Sc2 C31 C27 -98.9(9) . . . . ? C40 Sc2 C31 C27 113.8(4) . . . . ? C36B Sc2 C31 C27 153.0(2) . . . . ? C40B Sc2 C31 C27 136.3(3) . . . . ? C37B Sc2 C31 C27 129.3(3) . . . . ? C30 Sc2 C31 C27 -114.94(18) . . . . ? C38B Sc2 C31 C27 97.34(19) . . . . ? C39B Sc2 C31 C27 94.0(2) . . . . ? C36 Sc2 C31 C27 150.6(2) . . . . ? C39 Sc2 C31 C27 92.54(19) . . . . ? C28 Sc2 C31 C27 -37.38(12) . . . . ? C29 Sc2 C31 C27 -77.50(13) . . . . ? C37 Sc2 C31 C27 143.0(2) . . . . ? C38 Sc2 C31 C27 111.5(2) . . . . ? B2 Sc2 C31 C27 -59.40(18) . . . . ? H4 Sc2 C31 C30 97.8(9) . . . . ? H3 Sc2 C31 C30 16.0(9) . . . . ? C40 Sc2 C31 C30 -131.3(4) . . . . ? C36B Sc2 C31 C30 -92.0(2) . . . . ? C40B Sc2 C31 C30 -108.7(3) . . . . ? C27 Sc2 C31 C30 114.94(18) . . . . ? C37B Sc2 C31 C30 -115.8(3) . . . . ? C38B Sc2 C31 C30 -147.72(19) . . . . ? C39B Sc2 C31 C30 -151.0(2) . . . . ? C36 Sc2 C31 C30 -94.5(2) . . . . ? C39 Sc2 C31 C30 -152.52(18) . . . . ? C28 Sc2 C31 C30 77.56(13) . . . . ? C29 Sc2 C31 C30 37.44(11) . . . . ? C37 Sc2 C31 C30 -102.1(2) . . . . ? C38 Sc2 C31 C30 -133.6(2) . . . . ? B2 Sc2 C31 C30 55.5(2) . . . . ? H4 Sc2 C36 C37 156.8(8) . . . . ? H3 Sc2 C36 C37 -151.4(7) . . . . ? C40 Sc2 C36 C37 113.8(5) . . . . ? C31 Sc2 C36 C37 -14.2(4) . . . . ? C36B Sc2 C36 C37 -24.8(13) . . . . ? C40B Sc2 C36 C37 137.3(7) . . . . ? C27 Sc2 C36 C37 13.3(5) . . . . ? C37B Sc2 C36 C37 17.6(3) . . . . ? C30 Sc2 C36 C37 -51.8(4) . . . . ? C38B Sc2 C36 C37 58.0(3) . . . . ? C39B Sc2 C36 C37 99.0(4) . . . . ? C39 Sc2 C36 C37 75.6(4) . . . . ? C28 Sc2 C36 C37 -53.2(11) . . . . ? C29 Sc2 C36 C37 -81.0(4) . . . . ? C38 Sc2 C36 C37 36.0(3) . . . . ? B2 Sc2 C36 C37 -176.4(4) . . . . ? H4 Sc2 C36 C40 43.0(9) . . . . ? H3 Sc2 C36 C40 94.8(8) . . . . ? C31 Sc2 C36 C40 -128.0(5) . . . . ? C36B Sc2 C36 C40 -138.6(17) . . . . ? C40B Sc2 C36 C40 23.5(4) . . . . ? C27 Sc2 C36 C40 -100.6(6) . . . . ? C37B Sc2 C36 C40 -96.2(5) . . . . ? C30 Sc2 C36 C40 -165.6(4) . . . . ? C38B Sc2 C36 C40 -55.8(4) . . . . ? C39B Sc2 C36 C40 -14.8(3) . . . . ? C39 Sc2 C36 C40 -38.2(3) . . . . ? C28 Sc2 C36 C40 -167.0(8) . . . . ? C29 Sc2 C36 C40 165.2(3) . . . . ? C37 Sc2 C36 C40 -113.8(5) . . . . ? C38 Sc2 C36 C40 -77.8(4) . . . . ? B2 Sc2 C36 C40 69.8(5) . . . . ? H4 Sc2 C36 C41 -76.8(9) . . . . ? H3 Sc2 C36 C41 -25.0(8) . . . . ? C40 Sc2 C36 C41 -119.8(9) . . . . ? C31 Sc2 C36 C41 112.2(5) . . . . ? C36B Sc2 C36 C41 101.6(14) . . . . ? C40B Sc2 C36 C41 -96.3(11) . . . . ? C27 Sc2 C36 C41 139.6(4) . . . . ? C37B Sc2 C36 C41 144.0(8) . . . . ? C30 Sc2 C36 C41 74.6(6) . . . . ? C38B Sc2 C36 C41 -175.6(8) . . . . ? C39B Sc2 C36 C41 -134.6(8) . . . . ? C39 Sc2 C36 C41 -158.0(8) . . . . ? C28 Sc2 C36 C41 73.2(15) . . . . ? C29 Sc2 C36 C41 45.4(7) . . . . ? C37 Sc2 C36 C41 126.4(8) . . . . ? C38 Sc2 C36 C41 162.4(8) . . . . ? B2 Sc2 C36 C41 -50.0(5) . . . . ? C40 C36 C37 C38 -0.2(6) . . . . ? C41 C36 C37 C38 175.4(5) . . . . ? Sc2 C36 C37 C38 -65.5(3) . . . . ? C40 C36 C37 C42 -173.2(4) . . . . ? C41 C36 C37 C42 2.4(9) . . . . ? Sc2 C36 C37 C42 121.5(5) . . . . ? C40 C36 C37 Sc2 65.4(4) . . . . ? C41 C36 C37 Sc2 -119.1(6) . . . . ? H4 Sc2 C37 C38 82.9(10) . . . . ? H3 Sc2 C37 C38 147.2(8) . . . . ? C40 Sc2 C37 C38 77.2(4) . . . . ? C31 Sc2 C37 C38 -76.8(4) . . . . ? C36B Sc2 C37 C38 131.1(7) . . . . ? C40B Sc2 C37 C38 97.1(4) . . . . ? C27 Sc2 C37 C38 -55.7(4) . . . . ? C37B Sc2 C37 C38 -10.2(6) . . . . ? C30 Sc2 C37 C38 -109.8(4) . . . . ? C38B Sc2 C37 C38 19.0(3) . . . . ? C39B Sc2 C37 C38 57.4(3) . . . . ? C36 Sc2 C37 C38 115.9(5) . . . . ? C39 Sc2 C37 C38 35.6(3) . . . . ? C28 Sc2 C37 C38 -77.3(4) . . . . ? C29 Sc2 C37 C38 -117.4(3) . . . . ? B2 Sc2 C37 C38 120.5(4) . . . . ? H4 Sc2 C37 C36 -33.0(10) . . . . ? H3 Sc2 C37 C36 31.3(8) . . . . ? C40 Sc2 C37 C36 -38.7(4) . . . . ? C31 Sc2 C37 C36 167.3(4) . . . . ? C36B Sc2 C37 C36 15.2(7) . . . . ? C40B Sc2 C37 C36 -18.8(3) . . . . ? C27 Sc2 C37 C36 -171.6(3) . . . . ? C37B Sc2 C37 C36 -126.1(9) . . . . ? C30 Sc2 C37 C36 134.3(4) . . . . ? C38B Sc2 C37 C36 -96.9(4) . . . . ? C39B Sc2 C37 C36 -58.5(4) . . . . ? C39 Sc2 C37 C36 -80.3(4) . . . . ? C28 Sc2 C37 C36 166.8(3) . . . . ? C29 Sc2 C37 C36 126.7(3) . . . . ? C38 Sc2 C37 C36 -115.9(5) . . . . ? B2 Sc2 C37 C36 4.7(5) . . . . ? H4 Sc2 C37 C42 -154.0(10) . . . . ? H3 Sc2 C37 C42 -89.8(9) . . . . ? C40 Sc2 C37 C42 -159.8(9) . . . . ? C31 Sc2 C37 C42 46.3(6) . . . . ? C36B Sc2 C37 C42 -105.9(12) . . . . ? C40B Sc2 C37 C42 -139.9(8) . . . . ? C27 Sc2 C37 C42 67.3(6) . . . . ? C37B Sc2 C37 C42 112.8(11) . . . . ? C30 Sc2 C37 C42 13.2(6) . . . . ? C38B Sc2 C37 C42 142.1(9) . . . . ? C39B Sc2 C37 C42 -179.6(8) . . . . ? C36 Sc2 C37 C42 -121.1(8) . . . . ? C39 Sc2 C37 C42 158.6(8) . . . . ? C28 Sc2 C37 C42 45.8(8) . . . . ? C29 Sc2 C37 C42 5.6(7) . . . . ? C38 Sc2 C37 C42 123.1(8) . . . . ? B2 Sc2 C37 C42 -116.4(5) . . . . ? C36 C37 C38 C39 0.3(6) . . . . ? C42 C37 C38 C39 173.4(4) . . . . ? Sc2 C37 C38 C39 -61.8(3) . . . . ? C36 C37 C38 C43 -170.2(4) . . . . ? C42 C37 C38 C43 3.0(7) . . . . ? Sc2 C37 C38 C43 127.7(4) . . . . ? C36 C37 C38 Sc2 62.1(4) . . . . ? C42 C37 C38 Sc2 -124.8(4) . . . . ? H4 Sc2 C38 C39 -5.7(9) . . . . ? H3 Sc2 C38 C39 69.5(11) . . . . ? C40 Sc2 C38 C39 38.4(3) . . . . ? C31 Sc2 C38 C39 -143.6(4) . . . . ? C36B Sc2 C38 C39 96.2(4) . . . . ? C40B Sc2 C38 C39 56.4(3) . . . . ? C27 Sc2 C38 C39 -112.5(4) . . . . ? C37B Sc2 C38 C39 126.3(6) . . . . ? C30 Sc2 C38 C39 -168.1(3) . . . . ? C38B Sc2 C38 C39 -14.4(5) . . . . ? C39B Sc2 C38 C39 16.9(3) . . . . ? C36 Sc2 C38 C39 80.7(4) . . . . ? C28 Sc2 C38 C39 -112.1(3) . . . . ? C29 Sc2 C38 C39 -153.8(3) . . . . ? C37 Sc2 C38 C39 117.7(5) . . . . ? B2 Sc2 C38 C39 28.1(5) . . . . ? H4 Sc2 C38 C37 -123.3(9) . . . . ? H3 Sc2 C38 C37 -48.1(11) . . . . ? C40 Sc2 C38 C37 -79.2(4) . . . . ? C31 Sc2 C38 C37 98.7(4) . . . . ? C36B Sc2 C38 C37 -21.5(3) . . . . ? C40B Sc2 C38 C37 -61.3(3) . . . . ? C27 Sc2 C38 C37 129.8(4) . . . . ? C37B Sc2 C38 C37 8.6(5) . . . . ? C30 Sc2 C38 C37 74.3(4) . . . . ? C38B Sc2 C38 C37 -132.1(7) . . . . ? C39B Sc2 C38 C37 -100.8(4) . . . . ? C36 Sc2 C38 C37 -36.9(3) . . . . ? C39 Sc2 C38 C37 -117.7(5) . . . . ? C28 Sc2 C38 C37 130.2(3) . . . . ? C29 Sc2 C38 C37 88.5(3) . . . . ? B2 Sc2 C38 C37 -89.6(5) . . . . ? H4 Sc2 C38 C43 115.2(10) . . . . ? H3 Sc2 C38 C43 -169.6(11) . . . . ? C40 Sc2 C38 C43 159.3(10) . . . . ? C31 Sc2 C38 C43 -22.8(6) . . . . ? C36B Sc2 C38 C43 -143.0(10) . . . . ? C40B Sc2 C38 C43 177.3(9) . . . . ? C27 Sc2 C38 C43 8.3(7) . . . . ? C37B Sc2 C38 C43 -112.8(11) . . . . ? C30 Sc2 C38 C43 -47.2(7) . . . . ? C38B Sc2 C38 C43 106.5(12) . . . . ? C39B Sc2 C38 C43 137.8(9) . . . . ? C36 Sc2 C38 C43 -158.4(9) . . . . ? C39 Sc2 C38 C43 120.9(9) . . . . ? C28 Sc2 C38 C43 8.7(8) . . . . ? C29 Sc2 C38 C43 -32.9(8) . . . . ? C37 Sc2 C38 C43 -121.5(9) . . . . ? B2 Sc2 C38 C43 149.0(5) . . . . ? C37 C38 C39 C40 -0.3(5) . . . . ? C43 C38 C39 C40 170.0(4) . . . . ? Sc2 C38 C39 C40 -64.1(3) . . . . ? C37 C38 C39 C44 -177.5(4) . . . . ? C43 C38 C39 C44 -7.3(8) . . . . ? Sc2 C38 C39 C44 118.6(5) . . . . ? C37 C38 C39 Sc2 63.9(3) . . . . ? C43 C38 C39 Sc2 -125.9(4) . . . . ? H4 Sc2 C39 C38 175.3(7) . . . . ? H3 Sc2 C39 C38 -133.4(8) . . . . ? C40 Sc2 C39 C38 -114.2(5) . . . . ? C31 Sc2 C39 C38 37.0(4) . . . . ? C36B Sc2 C39 C38 -60.4(3) . . . . ? C40B Sc2 C39 C38 -101.4(4) . . . . ? C27 Sc2 C39 C38 71.8(3) . . . . ? C37B Sc2 C39 C38 -20.3(3) . . . . ? C30 Sc2 C39 C38 16.2(4) . . . . ? C38B Sc2 C39 C38 17.9(7) . . . . ? C39B Sc2 C39 C38 -139.3(7) . . . . ? C36 Sc2 C39 C38 -75.6(3) . . . . ? C28 Sc2 C39 C38 93.6(3) . . . . ? C29 Sc2 C39 C38 59.4(5) . . . . ? C37 Sc2 C39 C38 -35.3(3) . . . . ? B2 Sc2 C39 C38 -160.6(3) . . . . ? H4 Sc2 C39 C40 -70.4(8) . . . . ? H3 Sc2 C39 C40 -19.2(9) . . . . ? C31 Sc2 C39 C40 151.2(5) . . . . ? C36B Sc2 C39 C40 53.8(4) . . . . ? C40B Sc2 C39 C40 12.8(3) . . . . ? C27 Sc2 C39 C40 -174.0(5) . . . . ? C37B Sc2 C39 C40 94.0(4) . . . . ? C30 Sc2 C39 C40 130.4(5) . . . . ? C38B Sc2 C39 C40 132.1(10) . . . . ? C39B Sc2 C39 C40 -25.1(4) . . . . ? C36 Sc2 C39 C40 38.6(3) . . . . ? C28 Sc2 C39 C40 -152.1(4) . . . . ? C29 Sc2 C39 C40 173.7(3) . . . . ? C37 Sc2 C39 C40 78.9(4) . . . . ? C38 Sc2 C39 C40 114.2(5) . . . . ? B2 Sc2 C39 C40 -46.3(5) . . . . ? H4 Sc2 C39 C44 48.7(9) . . . . ? H3 Sc2 C39 C44 100.0(9) . . . . ? C40 Sc2 C39 C44 119.2(10) . . . . ? C31 Sc2 C39 C44 -89.6(6) . . . . ? C36B Sc2 C39 C44 173.0(8) . . . . ? C40B Sc2 C39 C44 132.0(9) . . . . ? C27 Sc2 C39 C44 -54.8(6) . . . . ? C37B Sc2 C39 C44 -146.9(9) . . . . ? C30 Sc2 C39 C44 -110.4(6) . . . . ? C38B Sc2 C39 C44 -108.7(10) . . . . ? C39B Sc2 C39 C44 94.1(11) . . . . ? C36 Sc2 C39 C44 157.8(9) . . . . ? C28 Sc2 C39 C44 -33.0(8) . . . . ? C29 Sc2 C39 C44 -67.2(10) . . . . ? C37 Sc2 C39 C44 -161.9(8) . . . . ? C38 Sc2 C39 C44 -126.6(9) . . . . ? B2 Sc2 C39 C44 72.9(6) . . . . ? C38 C39 C40 C36 0.2(5) . . . . ? C44 C39 C40 C36 177.5(5) . . . . ? Sc2 C39 C40 C36 -69.1(3) . . . . ? C38 C39 C40 Sc2 69.3(3) . . . . ? C44 C39 C40 Sc2 -113.4(4) . . . . ? C37 C36 C40 C39 0.0(6) . . . . ? C41 C36 C40 C39 -175.7(5) . . . . ? Sc2 C36 C40 C39 70.0(3) . . . . ? C37 C36 C40 Sc2 -70.0(4) . . . . ? C41 C36 C40 Sc2 114.3(5) . . . . ? H4 Sc2 C40 C39 108.0(8) . . . . ? H3 Sc2 C40 C39 163.5(8) . . . . ? C31 Sc2 C40 C39 -39.4(7) . . . . ? C36B Sc2 C40 C39 -100.8(4) . . . . ? C40B Sc2 C40 C39 -144.4(8) . . . . ? C27 Sc2 C40 C39 8.6(7) . . . . ? C37B Sc2 C40 C39 -58.1(3) . . . . ? C30 Sc2 C40 C39 -88.9(8) . . . . ? C38B Sc2 C40 C39 -15.6(3) . . . . ? C39B Sc2 C40 C39 27.6(5) . . . . ? C36 Sc2 C40 C39 -113.1(5) . . . . ? C28 Sc2 C40 C39 61.1(5) . . . . ? C29 Sc2 C40 C39 -168.5(5) . . . . ? C37 Sc2 C40 C39 -76.0(4) . . . . ? C38 Sc2 C40 C39 -36.6(3) . . . . ? B2 Sc2 C40 C39 136.4(5) . . . . ? H4 Sc2 C40 C36 -138.9(8) . . . . ? H3 Sc2 C40 C36 -83.3(8) . . . . ? C31 Sc2 C40 C36 73.7(7) . . . . ? C36B Sc2 C40 C36 12.4(5) . . . . ? C40B Sc2 C40 C36 -31.2(6) . . . . ? C27 Sc2 C40 C36 121.7(6) . . . . ? C37B Sc2 C40 C36 55.1(4) . . . . ? C30 Sc2 C40 C36 24.3(8) . . . . ? C38B Sc2 C40 C36 97.5(4) . . . . ? C39B Sc2 C40 C36 140.8(7) . . . . ? C39 Sc2 C40 C36 113.1(5) . . . . ? C28 Sc2 C40 C36 174.2(4) . . . . ? C29 Sc2 C40 C36 -55.4(7) . . . . ? C37 Sc2 C40 C36 37.1(3) . . . . ? C38 Sc2 C40 C36 76.5(4) . . . . ? B2 Sc2 C40 C36 -110.4(5) . . . . ? H4 Sc2 C36B C37B 126.8(9) . . . . ? H3 Sc2 C36B C37B 178.3(8) . . . . ? C40 Sc2 C36B C37B 93.3(4) . . . . ? C31 Sc2 C36B C37B -45.2(5) . . . . ? C40B Sc2 C36B C37B 113.5(6) . . . . ? C27 Sc2 C36B C37B -25.1(6) . . . . ? C30 Sc2 C36B C37B -80.0(5) . . . . ? C38B Sc2 C36B C37B 36.4(3) . . . . ? C39B Sc2 C36B C37B 76.8(4) . . . . ? C36 Sc2 C36B C37B 125.1(17) . . . . ? C39 Sc2 C36B C37B 53.9(4) . . . . ? C28 Sc2 C36B C37B -67.7(7) . . . . ? C29 Sc2 C36B C37B -101.2(5) . . . . ? C37 Sc2 C36B C37B -16.5(5) . . . . ? C38 Sc2 C36B C37B 15.7(3) . . . . ? B2 Sc2 C36B C37B 154.9(4) . . . . ? H4 Sc2 C36B C40B 13.3(9) . . . . ? H3 Sc2 C36B C40B 64.7(8) . . . . ? C40 Sc2 C36B C40B -20.2(3) . . . . ? C31 Sc2 C36B C40B -158.7(4) . . . . ? C27 Sc2 C36B C40B -138.7(4) . . . . ? C37B Sc2 C36B C40B -113.5(6) . . . . ? C30 Sc2 C36B C40B 166.5(4) . . . . ? C38B Sc2 C36B C40B -77.1(4) . . . . ? C39B Sc2 C36B C40B -36.7(4) . . . . ? C36 Sc2 C36B C40B 11.6(12) . . . . ? C39 Sc2 C36B C40B -59.7(4) . . . . ? C28 Sc2 C36B C40B 178.7(3) . . . . ? C29 Sc2 C36B C40B 145.3(3) . . . . ? C37 Sc2 C36B C40B -130.0(9) . . . . ? C38 Sc2 C36B C40B -97.9(5) . . . . ? B2 Sc2 C36B C40B 41.4(4) . . . . ? H4 Sc2 C36B C41B -108.7(9) . . . . ? H3 Sc2 C36B C41B -57.3(8) . . . . ? C40 Sc2 C36B C41B -142.2(8) . . . . ? C31 Sc2 C36B C41B 79.3(5) . . . . ? C40B Sc2 C36B C41B -122.0(8) . . . . ? C27 Sc2 C36B C41B 99.3(5) . . . . ? C37B Sc2 C36B C41B 124.5(9) . . . . ? C30 Sc2 C36B C41B 44.5(5) . . . . ? C38B Sc2 C36B C41B 160.9(8) . . . . ? C39B Sc2 C36B C41B -158.7(7) . . . . ? C36 Sc2 C36B C41B -110.4(15) . . . . ? C39 Sc2 C36B C41B 178.3(7) . . . . ? C28 Sc2 C36B C41B 56.7(8) . . . . ? C29 Sc2 C36B C41B 23.3(6) . . . . ? C37 Sc2 C36B C41B 108.0(11) . . . . ? C38 Sc2 C36B C41B 140.1(8) . . . . ? B2 Sc2 C36B C41B -80.6(5) . . . . ? C40B C36B C37B C38B 1.7(6) . . . . ? C41B C36B C37B C38B 178.6(5) . . . . ? Sc2 C36B C37B C38B -64.8(3) . . . . ? C40B C36B C37B C42B -169.6(4) . . . . ? C41B C36B C37B C42B 7.4(9) . . . . ? Sc2 C36B C37B C42B 123.9(4) . . . . ? C40B C36B C37B Sc2 66.5(4) . . . . ? C41B C36B C37B Sc2 -116.6(6) . . . . ? H4 Sc2 C37B C36B -78.0(11) . . . . ? H3 Sc2 C37B C36B -2.2(10) . . . . ? C40 Sc2 C37B C36B -58.3(4) . . . . ? C31 Sc2 C37B C36B 135.5(5) . . . . ? C40B Sc2 C37B C36B -38.5(3) . . . . ? C27 Sc2 C37B C36B 161.5(5) . . . . ? C30 Sc2 C37B C36B 105.3(5) . . . . ? C38B Sc2 C37B C36B -116.8(5) . . . . ? C39B Sc2 C37B C36B -79.7(4) . . . . ? C36 Sc2 C37B C36B -15.9(4) . . . . ? C39 Sc2 C37B C36B -100.3(4) . . . . ? C28 Sc2 C37B C36B 150.6(4) . . . . ? C29 Sc2 C37B C36B 107.5(4) . . . . ? C37 Sc2 C37B C36B 24.0(7) . . . . ? C38 Sc2 C37B C36B -137.9(6) . . . . ? B2 Sc2 C37B C36B -36.6(7) . . . . ? H4 Sc2 C37B C38B 38.8(11) . . . . ? H3 Sc2 C37B C38B 114.6(10) . . . . ? C40 Sc2 C37B C38B 58.5(3) . . . . ? C31 Sc2 C37B C38B -107.6(5) . . . . ? C36B Sc2 C37B C38B 116.8(5) . . . . ? C40B Sc2 C37B C38B 78.4(4) . . . . ? C27 Sc2 C37B C38B -81.7(5) . . . . ? C30 Sc2 C37B C38B -137.9(5) . . . . ? C39B Sc2 C37B C38B 37.1(3) . . . . ? C36 Sc2 C37B C38B 100.9(4) . . . . ? C39 Sc2 C37B C38B 16.5(3) . . . . ? C28 Sc2 C37B C38B -92.6(4) . . . . ? C29 Sc2 C37B C38B -135.7(4) . . . . ? C37 Sc2 C37B C38B 140.8(9) . . . . ? C38 Sc2 C37B C38B -21.1(4) . . . . ? B2 Sc2 C37B C38B 80.2(7) . . . . ? H4 Sc2 C37B C42B 162.6(10) . . . . ? H3 Sc2 C37B C42B -121.7(10) . . . . ? C40 Sc2 C37B C42B -177.7(11) . . . . ? C31 Sc2 C37B C42B 16.1(7) . . . . ? C36B Sc2 C37B C42B -119.5(11) . . . . ? C40B Sc2 C37B C42B -157.9(10) . . . . ? C27 Sc2 C37B C42B 42.0(8) . . . . ? C30 Sc2 C37B C42B -14.2(7) . . . . ? C38B Sc2 C37B C42B 123.7(11) . . . . ? C39B Sc2 C37B C42B 160.8(10) . . . . ? C36 Sc2 C37B C42B -135.4(10) . . . . ? C39 Sc2 C37B C42B 140.2(10) . . . . ? C28 Sc2 C37B C42B 31.1(9) . . . . ? C29 Sc2 C37B C42B -12.0(9) . . . . ? C37 Sc2 C37B C42B -95.5(11) . . . . ? C38 Sc2 C37B C42B 102.6(11) . . . . ? B2 Sc2 C37B C42B -156.1(5) . . . . ? C36B C37B C38B C39B -1.7(6) . . . . ? C42B C37B C38B C39B 169.3(4) . . . . ? Sc2 C37B C38B C39B -65.5(3) . . . . ? C36B C37B C38B C43B -173.7(5) . . . . ? C42B C37B C38B C43B -2.7(8) . . . . ? Sc2 C37B C38B C43B 122.6(5) . . . . ? C36B C37B C38B Sc2 63.8(4) . . . . ? C42B C37B C38B Sc2 -125.2(5) . . . . ? H4 Sc2 C38B C39B -37.0(8) . . . . ? H3 Sc2 C38B C39B 21.0(10) . . . . ? C40 Sc2 C38B C39B 22.1(3) . . . . ? C31 Sc2 C38B C39B -175.0(4) . . . . ? C36B Sc2 C38B C39B 78.8(3) . . . . ? C40B Sc2 C38B C39B 37.5(3) . . . . ? C27 Sc2 C38B C39B -141.5(4) . . . . ? C37B Sc2 C38B C39B 115.4(5) . . . . ? C30 Sc2 C38B C39B 165.1(3) . . . . ? C36 Sc2 C38B C39B 63.2(3) . . . . ? C39 Sc2 C38B C39B -13.5(7) . . . . ? C28 Sc2 C38B C39B -128.9(3) . . . . ? C29 Sc2 C38B C39B -167.5(3) . . . . ? C37 Sc2 C38B C39B 102.5(4) . . . . ? C38 Sc2 C38B C39B 135.5(7) . . . . ? B2 Sc2 C38B C39B -11.7(4) . . . . ? H4 Sc2 C38B C37B -152.5(8) . . . . ? H3 Sc2 C38B C37B -94.4(10) . . . . ? C40 Sc2 C38B C37B -93.3(4) . . . . ? C31 Sc2 C38B C37B 69.5(5) . . . . ? C36B Sc2 C38B C37B -36.6(3) . . . . ? C40B Sc2 C38B C37B -77.9(4) . . . . ? C27 Sc2 C38B C37B 103.0(5) . . . . ? C30 Sc2 C38B C37B 49.7(5) . . . . ? C39B Sc2 C38B C37B -115.4(5) . . . . ? C36 Sc2 C38B C37B -52.3(4) . . . . ? C39 Sc2 C38B C37B -128.9(10) . . . . ? C28 Sc2 C38B C37B 115.7(4) . . . . ? C29 Sc2 C38B C37B 77.1(5) . . . . ? C37 Sc2 C38B C37B -12.9(3) . . . . ? C38 Sc2 C38B C37B 20.1(4) . . . . ? B2 Sc2 C38B C37B -127.2(5) . . . . ? H4 Sc2 C38B C43B 84.7(10) . . . . ? H3 Sc2 C38B C43B 142.8(10) . . . . ? C40 Sc2 C38B C43B 143.9(10) . . . . ? C31 Sc2 C38B C43B -53.2(7) . . . . ? C36B Sc2 C38B C43B -159.4(9) . . . . ? C40B Sc2 C38B C43B 159.3(9) . . . . ? C27 Sc2 C38B C43B -19.7(7) . . . . ? C37B Sc2 C38B C43B -122.8(11) . . . . ? C30 Sc2 C38B C43B -73.1(7) . . . . ? C39B Sc2 C38B C43B 121.8(9) . . . . ? C36 Sc2 C38B C43B -175.0(9) . . . . ? C39 Sc2 C38B C43B 108.3(10) . . . . ? C28 Sc2 C38B C43B -7.1(8) . . . . ? C29 Sc2 C38B C43B -45.7(8) . . . . ? C37 Sc2 C38B C43B -135.7(9) . . . . ? C38 Sc2 C38B C43B -102.7(12) . . . . ? B2 Sc2 C38B C43B 110.1(6) . . . . ? C37B C38B C39B C40B 1.0(5) . . . . ? C43B C38B C39B C40B 173.1(4) . . . . ? Sc2 C38B C39B C40B -64.0(3) . . . . ? C37B C38B C39B C44B -176.4(4) . . . . ? C43B C38B C39B C44B -4.3(7) . . . . ? Sc2 C38B C39B C44B 118.6(4) . . . . ? C37B C38B C39B Sc2 65.0(3) . . . . ? C43B C38B C39B Sc2 -122.9(5) . . . . ? H4 Sc2 C39B C38B 144.0(8) . . . . ? H3 Sc2 C39B C38B -164.5(7) . . . . ? C40 Sc2 C39B C38B -119.4(6) . . . . ? C31 Sc2 C39B C38B 6.0(4) . . . . ? C36B Sc2 C39B C38B -78.4(4) . . . . ? C40B Sc2 C39B C38B -115.3(5) . . . . ? C27 Sc2 C39B C38B 45.7(4) . . . . ? C37B Sc2 C39B C38B -37.3(3) . . . . ? C30 Sc2 C39B C38B -27.2(7) . . . . ? C36 Sc2 C39B C38B -91.4(4) . . . . ? C39 Sc2 C39B C38B 10.3(5) . . . . ? C28 Sc2 C39B C38B 81.0(4) . . . . ? C29 Sc2 C39B C38B 88.8(15) . . . . ? C37 Sc2 C39B C38B -53.8(3) . . . . ? C38 Sc2 C39B C38B -17.3(3) . . . . ? B2 Sc2 C39B C38B 170.2(4) . . . . ? H4 Sc2 C39B C40B -100.7(8) . . . . ? H3 Sc2 C39B C40B -49.2(8) . . . . ? C40 Sc2 C39B C40B -4.0(5) . . . . ? C31 Sc2 C39B C40B 121.3(4) . . . . ? C36B Sc2 C39B C40B 37.0(4) . . . . ? C27 Sc2 C39B C40B 161.0(4) . . . . ? C37B Sc2 C39B C40B 78.0(4) . . . . ? C30 Sc2 C39B C40B 88.2(6) . . . . ? C38B Sc2 C39B C40B 115.3(5) . . . . ? C36 Sc2 C39B C40B 23.9(3) . . . . ? C39 Sc2 C39B C40B 125.7(7) . . . . ? C28 Sc2 C39B C40B -163.7(3) . . . . ? C29 Sc2 C39B C40B -155.8(14) . . . . ? C37 Sc2 C39B C40B 61.6(4) . . . . ? C38 Sc2 C39B C40B 98.1(4) . . . . ? B2 Sc2 C39B C40B -74.5(4) . . . . ? H4 Sc2 C39B C44B 21.9(9) . . . . ? H3 Sc2 C39B C44B 73.4(9) . . . . ? C40 Sc2 C39B C44B 118.6(11) . . . . ? C31 Sc2 C39B C44B -116.1(5) . . . . ? C36B Sc2 C39B C44B 159.6(8) . . . . ? C40B Sc2 C39B C44B 122.6(9) . . . . ? C27 Sc2 C39B C44B -76.4(6) . . . . ? C37B Sc2 C39B C44B -159.4(9) . . . . ? C30 Sc2 C39B C44B -149.2(3) . . . . ? C38B Sc2 C39B C44B -122.0(9) . . . . ? C36 Sc2 C39B C44B 146.6(9) . . . . ? C39 Sc2 C39B C44B -111.7(11) . . . . ? C28 Sc2 C39B C44B -41.0(8) . . . . ? C29 Sc2 C39B C44B -33(2) . . . . ? C37 Sc2 C39B C44B -175.8(8) . . . . ? C38 Sc2 C39B C44B -139.3(9) . . . . ? B2 Sc2 C39B C44B 48.2(6) . . . . ? C37B C36B C40B C39B -1.1(6) . . . . ? C41B C36B C40B C39B -178.1(5) . . . . ? Sc2 C36B C40B C39B 66.0(4) . . . . ? C37B C36B C40B Sc2 -67.1(4) . . . . ? C41B C36B C40B Sc2 116.0(6) . . . . ? C38B C39B C40B C36B 0.0(6) . . . . ? C44B C39B C40B C36B 177.4(4) . . . . ? Sc2 C39B C40B C36B -64.8(4) . . . . ? C38B C39B C40B Sc2 64.9(3) . . . . ? C44B C39B C40B Sc2 -117.7(4) . . . . ? H4 Sc2 C40B C36B -168.6(8) . . . . ? H3 Sc2 C40B C36B -112.9(8) . . . . ? C40 Sc2 C40B C36B 120.7(9) . . . . ? C31 Sc2 C40B C36B 29.9(5) . . . . ? C27 Sc2 C40B C36B 81.2(6) . . . . ? C37B Sc2 C40B C36B 38.2(4) . . . . ? C30 Sc2 C40B C36B -19.0(5) . . . . ? C38B Sc2 C40B C36B 79.2(5) . . . . ? C39B Sc2 C40B C36B 116.3(6) . . . . ? C36 Sc2 C40B C36B -7.2(7) . . . . ? C39 Sc2 C40B C36B 94.8(5) . . . . ? C28 Sc2 C40B C36B -177.5(7) . . . . ? C29 Sc2 C40B C36B -69.9(6) . . . . ? C37 Sc2 C40B C36B 21.2(4) . . . . ? C38 Sc2 C40B C36B 58.2(4) . . . . ? B2 Sc2 C40B C36B -140.6(4) . . . . ? H4 Sc2 C40B C39B 75.1(8) . . . . ? H3 Sc2 C40B C39B 130.8(8) . . . . ? C40 Sc2 C40B C39B 4.3(5) . . . . ? C31 Sc2 C40B C39B -86.5(5) . . . . ? C36B Sc2 C40B C39B -116.3(6) . . . . ? C27 Sc2 C40B C39B -35.1(7) . . . . ? C37B Sc2 C40B C39B -78.1(4) . . . . ? C30 Sc2 C40B C39B -135.3(4) . . . . ? C38B Sc2 C40B C39B -37.1(3) . . . . ? C36 Sc2 C40B C39B -123.5(7) . . . . ? C39 Sc2 C40B C39B -21.5(3) . . . . ? C28 Sc2 C40B C39B 66.2(9) . . . . ? C29 Sc2 C40B C39B 173.8(3) . . . . ? C37 Sc2 C40B C39B -95.1(4) . . . . ? C38 Sc2 C40B C39B -58.2(4) . . . . ? B2 Sc2 C40B C39B 103.1(4) . . . . ? H3 B2 C45 C46 -62.4(12) . . . . ? H4 B2 C45 C46 -173.1(11) . . . . ? C49 B2 C45 C46 62.7(2) . . . . ? Sc2 B2 C45 C46 -117.48(17) . . . . ? H3 B2 C45 C52 172.6(12) . . . . ? H4 B2 C45 C52 61.9(11) . . . . ? C49 B2 C45 C52 -62.3(2) . . . . ? Sc2 B2 C45 C52 117.51(17) . . . . ? C52 C45 C46 C47 67.9(2) . . . . ? B2 C45 C46 C47 -54.1(2) . . . . ? C45 C46 C47 C48 43.3(3) . . . . ? C46 C47 C48 C49 -43.2(3) . . . . ? C47 C48 C49 C50 -67.8(2) . . . . ? C47 C48 C49 B2 54.0(2) . . . . ? H3 B2 C49 C50 -173.2(11) . . . . ? H4 B2 C49 C50 -62.7(11) . . . . ? C45 B2 C49 C50 61.98(19) . . . . ? Sc2 B2 C49 C50 -117.86(15) . . . . ? H3 B2 C49 C48 62.1(12) . . . . ? H4 B2 C49 C48 172.5(11) . . . . ? C45 B2 C49 C48 -62.73(19) . . . . ? Sc2 B2 C49 C48 117.42(16) . . . . ? C48 C49 C50 C51 67.8(2) . . . . ? B2 C49 C50 C51 -53.8(2) . . . . ? C49 C50 C51 C52 43.5(2) . . . . ? C50 C51 C52 C45 -43.8(3) . . . . ? C46 C45 C52 C51 -67.4(3) . . . . ? B2 C45 C52 C51 54.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.910 _refine_diff_density_min -0.486 _refine_diff_density_rms 0.059 #===END data_sd25 _database_code_depnum_ccdc_archive 'CCDC 860320' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H46 B Sc' _chemical_formula_weight 438.42 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.1910(5) _cell_length_b 15.1368(8) _cell_length_c 19.9838(11) _cell_angle_alpha 69.3342(6) _cell_angle_beta 77.1285(7) _cell_angle_gamma 87.1072(7) _cell_volume 2534.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 7657 _cell_measurement_theta_min 2.65 _cell_measurement_theta_max 28.18 _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.149 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 960 _exptl_absorpt_coefficient_mu 0.303 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9120 _exptl_absorpt_correction_T_max 0.9712 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 143(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 25391 _diffrn_reflns_av_R_equivalents 0.0265 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 28.55 _reflns_number_total 11549 _reflns_number_gt 9163 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. Hydrogen atoms H(1a), H(1b), H(2a) and H(2b) were located from a difference-Fourier map and refined (x,y,z and Uiso). It was necessary to fix the hydrogen-hydrogen distances during refinement to maintain a reasonable geometry about the boron atoms (d(H-H) = 1.880 resulting in 2 restraints). The remaining hydrogen atoms were included using a riding model. ; _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^)+(0.0539P)^2^+1.6198P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap & geom' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11549 _refine_ls_number_parameters 577 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1225 _refine_ls_wR_factor_gt 0.1139 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 0.18239(4) 0.03552(2) 0.203365(18) 0.01609(9) Uani 1 1 d . . . C1 C -0.07298(19) -0.02700(13) 0.28175(10) 0.0189(4) Uani 1 1 d . . . C2 C -0.0574(2) -0.04673(13) 0.21623(10) 0.0195(4) Uani 1 1 d . . . C3 C -0.0528(2) 0.04022(13) 0.15726(10) 0.0212(4) Uani 1 1 d . . . C4 C -0.0543(2) 0.11410(13) 0.18567(11) 0.0227(4) Uani 1 1 d . . . C5 C -0.0688(2) 0.07266(13) 0.26266(11) 0.0212(4) Uani 1 1 d . . . C6 C -0.1135(2) -0.10218(15) 0.35629(10) 0.0270(4) Uani 1 1 d . . . H6A H -0.1951 -0.1426 0.3578 0.041 Uiso 1 1 calc R . . H6B H -0.1455 -0.0725 0.3934 0.041 Uiso 1 1 calc R . . H6C H -0.0265 -0.1405 0.3664 0.041 Uiso 1 1 calc R . . C7 C -0.0674(2) -0.14348(14) 0.21222(12) 0.0266(4) Uani 1 1 d . . . H7A H -0.1673 -0.1716 0.2377 0.040 Uiso 1 1 calc R . . H7B H 0.0076 -0.1834 0.2356 0.040 Uiso 1 1 calc R . . H7C H -0.0491 -0.1385 0.1608 0.040 Uiso 1 1 calc R . . C8 C -0.0823(2) 0.04801(16) 0.08454(11) 0.0323(5) Uani 1 1 d . . . H8A H -0.1869 0.0301 0.0909 0.048 Uiso 1 1 calc R . . H8B H -0.0170 0.0058 0.0647 0.048 Uiso 1 1 calc R . . H8C H -0.0625 0.1133 0.0505 0.048 Uiso 1 1 calc R . . C9 C -0.0604(2) 0.21842(14) 0.14441(14) 0.0354(5) Uani 1 1 d . . . H9A H -0.1609 0.2402 0.1586 0.053 Uiso 1 1 calc R . . H9B H -0.0367 0.2303 0.0916 0.053 Uiso 1 1 calc R . . H9C H 0.0123 0.2526 0.1562 0.053 Uiso 1 1 calc R . . C10 C -0.0945(2) 0.12716(16) 0.31412(13) 0.0320(5) Uani 1 1 d . . . H10A H -0.1648 0.1773 0.2992 0.048 Uiso 1 1 calc R . . H10B H 0.0005 0.1552 0.3126 0.048 Uiso 1 1 calc R . . H10C H -0.1358 0.0844 0.3641 0.048 Uiso 1 1 calc R . . C11 C 0.4374(2) 0.00196(13) 0.14588(10) 0.0205(4) Uani 1 1 d . . . C12 C 0.3425(2) 0.00407(13) 0.09800(10) 0.0213(4) Uani 1 1 d . . . C13 C 0.2981(2) 0.09861(13) 0.06811(10) 0.0218(4) Uani 1 1 d . . . C14 C 0.3580(2) 0.15327(13) 0.10079(10) 0.0218(4) Uani 1 1 d . . . C15 C 0.4487(2) 0.09459(13) 0.14690(10) 0.0209(4) Uani 1 1 d . . . C16 C 0.5233(2) -0.08269(14) 0.18087(11) 0.0281(4) Uani 1 1 d . . . H16A H 0.5720 -0.1099 0.1440 0.042 Uiso 1 1 calc R . . H16B H 0.4547 -0.1300 0.2205 0.042 Uiso 1 1 calc R . . H16C H 0.5993 -0.0633 0.2009 0.042 Uiso 1 1 calc R . . C17 C 0.3157(2) -0.07692(15) 0.07434(12) 0.0300(5) Uani 1 1 d . . . H17A H 0.3976 -0.0782 0.0338 0.045 Uiso 1 1 calc R . . H17B H 0.2212 -0.0686 0.0581 0.045 Uiso 1 1 calc R . . H17C H 0.3108 -0.1365 0.1157 0.045 Uiso 1 1 calc R . . C18 C 0.2361(2) 0.13985(15) 0.00063(11) 0.0305(5) Uani 1 1 d . . . H18A H 0.3175 0.1693 -0.0418 0.046 Uiso 1 1 calc R . . H18B H 0.1636 0.1876 0.0069 0.046 Uiso 1 1 calc R . . H18C H 0.1868 0.0897 -0.0073 0.046 Uiso 1 1 calc R . . C19 C 0.3493(2) 0.25869(14) 0.08141(12) 0.0308(5) Uani 1 1 d . . . H19A H 0.4426 0.2892 0.0481 0.046 Uiso 1 1 calc R . . H19B H 0.3337 0.2741 0.1261 0.046 Uiso 1 1 calc R . . H19C H 0.2658 0.2815 0.0573 0.046 Uiso 1 1 calc R . . C20 C 0.5545(2) 0.13393(15) 0.17744(11) 0.0279(4) Uani 1 1 d . . . H20A H 0.6178 0.1841 0.1376 0.042 Uiso 1 1 calc R . . H20B H 0.6173 0.0835 0.2011 0.042 Uiso 1 1 calc R . . H20C H 0.4975 0.1599 0.2136 0.042 Uiso 1 1 calc R . . B1 B 0.2670(2) -0.01141(15) 0.32828(11) 0.0190(4) Uani 1 1 d . . . C21 C 0.4339(2) -0.03217(13) 0.34311(10) 0.0220(4) Uani 1 1 d . . . H21A H 0.5051 -0.0238 0.2953 0.026 Uiso 1 1 calc R . . C22 C 0.4347(2) -0.13631(15) 0.39383(12) 0.0301(5) Uani 1 1 d . . . H22A H 0.4129 -0.1773 0.3678 0.036 Uiso 1 1 calc R . . H22B H 0.5363 -0.1503 0.4030 0.036 Uiso 1 1 calc R . . C23 C 0.3237(2) -0.16208(15) 0.46743(12) 0.0319(5) Uani 1 1 d . . . H23A H 0.3626 -0.1368 0.4996 0.038 Uiso 1 1 calc R . . H23B H 0.3159 -0.2317 0.4908 0.038 Uiso 1 1 calc R . . C24 C 0.1673(2) -0.12446(15) 0.46170(11) 0.0278(4) Uani 1 1 d . . . H24A H 0.1129 -0.1263 0.5109 0.033 Uiso 1 1 calc R . . H24B H 0.1134 -0.1680 0.4478 0.033 Uiso 1 1 calc R . . C25 C 0.1604(2) -0.02344(14) 0.40686(10) 0.0209(4) Uani 1 1 d . . . H25A H 0.0554 -0.0127 0.4004 0.025 Uiso 1 1 calc R . . C26 C 0.2063(2) 0.05387(15) 0.43244(11) 0.0276(4) Uani 1 1 d . . . H26A H 0.1905 0.1164 0.3969 0.033 Uiso 1 1 calc R . . H26B H 0.1398 0.0480 0.4803 0.033 Uiso 1 1 calc R . . C27 C 0.3682(2) 0.05038(16) 0.44052(11) 0.0286(4) Uani 1 1 d . . . H27A H 0.3772 -0.0027 0.4857 0.034 Uiso 1 1 calc R . . H27B H 0.3942 0.1095 0.4464 0.034 Uiso 1 1 calc R . . C28 C 0.4803(2) 0.03809(15) 0.37539(11) 0.0270(4) Uani 1 1 d . . . H28A H 0.5752 0.0173 0.3908 0.032 Uiso 1 1 calc R . . H28B H 0.5003 0.1006 0.3358 0.032 Uiso 1 1 calc R . . Sc2 Sc 0.29322(4) 0.49914(2) 0.294580(18) 0.01697(9) Uani 1 1 d . . . C29 C 0.0226(2) 0.51957(14) 0.34376(10) 0.0215(4) Uani 1 1 d . . . C30 C 0.1073(2) 0.55574(13) 0.38038(10) 0.0202(4) Uani 1 1 d . . . C31 C 0.1763(2) 0.47949(14) 0.42552(10) 0.0214(4) Uani 1 1 d . . . C32 C 0.1442(2) 0.39686(13) 0.41261(10) 0.0231(4) Uani 1 1 d . . . C33 C 0.0469(2) 0.42223(14) 0.36243(11) 0.0234(4) Uani 1 1 d . . . C34 C -0.0907(2) 0.57794(16) 0.30443(11) 0.0299(5) Uani 1 1 d . . . H34A H -0.1548 0.6076 0.3362 0.045 Uiso 1 1 calc R . . H34B H -0.1519 0.5372 0.2921 0.045 Uiso 1 1 calc R . . H34C H -0.0391 0.6270 0.2594 0.045 Uiso 1 1 calc R . . C35 C 0.1025(2) 0.65497(14) 0.38066(12) 0.0292(5) Uani 1 1 d . . . H35A H 0.0009 0.6677 0.4027 0.044 Uiso 1 1 calc R . . H35B H 0.1315 0.6995 0.3302 0.044 Uiso 1 1 calc R . . H35C H 0.1718 0.6624 0.4093 0.044 Uiso 1 1 calc R . . C36 C 0.2398(2) 0.48573(16) 0.48666(11) 0.0289(4) Uani 1 1 d . . . H36A H 0.1600 0.4992 0.5231 0.043 Uiso 1 1 calc R . . H36B H 0.3165 0.5365 0.4670 0.043 Uiso 1 1 calc R . . H36C H 0.2843 0.4256 0.5099 0.043 Uiso 1 1 calc R . . C37 C 0.1863(3) 0.29763(14) 0.45120(12) 0.0335(5) Uani 1 1 d . . . H37A H 0.0958 0.2591 0.4797 0.050 Uiso 1 1 calc R . . H37B H 0.2507 0.2982 0.4841 0.050 Uiso 1 1 calc R . . H37C H 0.2400 0.2709 0.4149 0.050 Uiso 1 1 calc R . . C38 C -0.0250(2) 0.35245(16) 0.34021(12) 0.0328(5) Uani 1 1 d . . . H38A H -0.0658 0.2979 0.3838 0.049 Uiso 1 1 calc R . . H38B H 0.0500 0.3314 0.3062 0.049 Uiso 1 1 calc R . . H38C H -0.1056 0.3828 0.3162 0.049 Uiso 1 1 calc R . . C39 C 0.53958(19) 0.57700(13) 0.22808(10) 0.0202(4) Uani 1 1 d . . . C40 C 0.5243(2) 0.56435(13) 0.30338(11) 0.0205(4) Uani 1 1 d . . . C41 C 0.5276(2) 0.46603(13) 0.34295(10) 0.0202(4) Uani 1 1 d . . . C42 C 0.5368(2) 0.41845(13) 0.29251(10) 0.0199(4) Uani 1 1 d . . . C43 C 0.5493(2) 0.48697(13) 0.22140(10) 0.0205(4) Uani 1 1 d . . . C44 C 0.5595(2) 0.67153(14) 0.16713(12) 0.0295(5) Uani 1 1 d . . . H44A H 0.6261 0.7124 0.1764 0.044 Uiso 1 1 calc R . . H44B H 0.4623 0.7007 0.1649 0.044 Uiso 1 1 calc R . . H44C H 0.6032 0.6631 0.1204 0.044 Uiso 1 1 calc R . . C45 C 0.5249(2) 0.64437(14) 0.33170(12) 0.0282(4) Uani 1 1 d . . . H45A H 0.6154 0.6841 0.3057 0.042 Uiso 1 1 calc R . . H45B H 0.5230 0.6186 0.3843 0.042 Uiso 1 1 calc R . . H45C H 0.4367 0.6824 0.3235 0.042 Uiso 1 1 calc R . . C46 C 0.5546(2) 0.42013(15) 0.41884(11) 0.0287(4) Uani 1 1 d . . . H46A H 0.6593 0.4025 0.4158 0.043 Uiso 1 1 calc R . . H46B H 0.4898 0.3635 0.4449 0.043 Uiso 1 1 calc R . . H46C H 0.5324 0.4645 0.4453 0.043 Uiso 1 1 calc R . . C47 C 0.5524(2) 0.31374(14) 0.30924(12) 0.0302(5) Uani 1 1 d . . . H47A H 0.6520 0.3015 0.2847 0.045 Uiso 1 1 calc R . . H47B H 0.4766 0.2902 0.2916 0.045 Uiso 1 1 calc R . . H47C H 0.5387 0.2814 0.3623 0.045 Uiso 1 1 calc R . . C48 C 0.5905(2) 0.46259(16) 0.15299(11) 0.0308(5) Uani 1 1 d . . . H48A H 0.6862 0.4308 0.1515 0.046 Uiso 1 1 calc R . . H48B H 0.5994 0.5205 0.1099 0.046 Uiso 1 1 calc R . . H48C H 0.5129 0.4205 0.1530 0.046 Uiso 1 1 calc R . . B2 B 0.2096(2) 0.54625(15) 0.16851(12) 0.0207(4) Uani 1 1 d . . . C49 C 0.3112(2) 0.59504(14) 0.08681(11) 0.0257(4) Uani 1 1 d . . . H49A H 0.4154 0.6055 0.0903 0.031 Uiso 1 1 calc R . . C50 C 0.2462(2) 0.69133(14) 0.04791(11) 0.0287(4) Uani 1 1 d . . . H50A H 0.3176 0.7426 0.0404 0.034 Uiso 1 1 calc R . . H50B H 0.2356 0.6938 -0.0009 0.034 Uiso 1 1 calc R . . C51 C 0.0929(3) 0.70904(15) 0.09132(12) 0.0332(5) Uani 1 1 d . . . H51A H 0.1077 0.7214 0.1349 0.040 Uiso 1 1 calc R . . H51B H 0.0512 0.7664 0.0601 0.040 Uiso 1 1 calc R . . C52 C -0.0191(2) 0.62760(16) 0.11631(12) 0.0316(5) Uani 1 1 d . . . H52A H -0.0490 0.6229 0.0730 0.038 Uiso 1 1 calc R . . H52B H -0.1095 0.6405 0.1487 0.038 Uiso 1 1 calc R . . C53 C 0.0448(2) 0.53093(15) 0.15855(11) 0.0268(4) Uani 1 1 d . . . H53A H -0.0228 0.5016 0.2078 0.032 Uiso 1 1 calc R . . C54 C 0.0576(3) 0.46317(16) 0.11553(12) 0.0323(5) Uani 1 1 d . . . H54A H 0.0950 0.4022 0.1442 0.039 Uiso 1 1 calc R . . H54B H -0.0431 0.4509 0.1100 0.039 Uiso 1 1 calc R . . C55 C 0.1609(3) 0.50089(16) 0.03989(12) 0.0332(5) Uani 1 1 d . . . H55A H 0.1704 0.4519 0.0171 0.040 Uiso 1 1 calc R . . H55B H 0.1160 0.5566 0.0086 0.040 Uiso 1 1 calc R . . C56 C 0.3133(2) 0.52843(16) 0.04283(11) 0.0311(5) Uani 1 1 d . . . H56A H 0.3709 0.5601 -0.0079 0.037 Uiso 1 1 calc R . . H56B H 0.3658 0.4704 0.0653 0.037 Uiso 1 1 calc R . . H1A H 0.226(2) -0.0627(11) 0.2969(12) 0.029(6) Uiso 1 1 d D . . H1B H 0.251(2) 0.0656(11) 0.2832(12) 0.028(6) Uiso 1 1 d D . . H2A H 0.218(3) 0.5913(12) 0.2109(12) 0.033(6) Uiso 1 1 d D . . H2B H 0.258(3) 0.4702(12) 0.2065(12) 0.034(6) Uiso 1 1 d D . . 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 0.01464(17) 0.01600(17) 0.01678(17) -0.00505(13) -0.00269(13) -0.00047(12) C1 0.0122(8) 0.0235(9) 0.0205(9) -0.0075(7) -0.0031(7) -0.0004(7) C2 0.0161(9) 0.0206(9) 0.0213(9) -0.0067(7) -0.0036(7) -0.0015(7) C3 0.0166(9) 0.0233(9) 0.0226(9) -0.0052(8) -0.0062(7) -0.0019(7) C4 0.0157(9) 0.0187(9) 0.0327(11) -0.0055(8) -0.0089(8) 0.0006(7) C5 0.0137(8) 0.0229(9) 0.0305(10) -0.0132(8) -0.0060(7) 0.0027(7) C6 0.0221(10) 0.0347(11) 0.0204(10) -0.0055(8) -0.0024(8) -0.0057(8) C7 0.0282(11) 0.0215(10) 0.0322(11) -0.0117(8) -0.0066(8) -0.0013(8) C8 0.0294(11) 0.0417(13) 0.0230(10) -0.0043(9) -0.0093(9) -0.0091(9) C9 0.0271(11) 0.0190(10) 0.0564(15) -0.0038(10) -0.0170(10) 0.0002(8) C10 0.0245(10) 0.0366(12) 0.0466(13) -0.0279(11) -0.0114(9) 0.0097(9) C11 0.0162(9) 0.0208(9) 0.0204(9) -0.0060(7) 0.0019(7) 0.0010(7) C12 0.0225(9) 0.0214(9) 0.0176(9) -0.0072(7) 0.0016(7) -0.0027(7) C13 0.0198(9) 0.0236(9) 0.0169(9) -0.0033(7) 0.0004(7) -0.0025(7) C14 0.0199(9) 0.0195(9) 0.0218(9) -0.0050(7) 0.0011(7) -0.0039(7) C15 0.0159(9) 0.0233(9) 0.0203(9) -0.0063(7) 0.0011(7) -0.0031(7) C16 0.0270(11) 0.0274(10) 0.0264(10) -0.0082(8) -0.0018(8) 0.0073(8) C17 0.0343(12) 0.0295(11) 0.0281(11) -0.0148(9) -0.0020(9) -0.0016(9) C18 0.0310(11) 0.0323(11) 0.0214(10) -0.0015(8) -0.0043(8) -0.0045(9) C19 0.0295(11) 0.0192(10) 0.0374(12) -0.0043(9) -0.0032(9) -0.0037(8) C20 0.0217(10) 0.0318(11) 0.0285(11) -0.0086(9) -0.0032(8) -0.0075(8) B1 0.0198(10) 0.0188(10) 0.0194(10) -0.0070(8) -0.0057(8) 0.0008(8) C21 0.0186(9) 0.0253(10) 0.0216(9) -0.0083(8) -0.0030(7) 0.0012(7) C22 0.0248(11) 0.0281(11) 0.0357(12) -0.0088(9) -0.0092(9) 0.0091(8) C23 0.0316(12) 0.0264(11) 0.0315(11) -0.0008(9) -0.0103(9) 0.0024(9) C24 0.0252(10) 0.0315(11) 0.0211(10) -0.0029(8) -0.0038(8) -0.0020(8) C25 0.0160(9) 0.0273(10) 0.0203(9) -0.0088(8) -0.0054(7) 0.0033(7) C26 0.0283(11) 0.0343(11) 0.0262(10) -0.0169(9) -0.0086(8) 0.0070(9) C27 0.0295(11) 0.0331(11) 0.0283(11) -0.0139(9) -0.0113(9) 0.0011(9) C28 0.0214(10) 0.0322(11) 0.0285(11) -0.0094(9) -0.0091(8) -0.0030(8) Sc2 0.01407(17) 0.01791(17) 0.01848(18) -0.00750(13) -0.00067(13) -0.00015(13) C29 0.0142(9) 0.0301(10) 0.0194(9) -0.0106(8) 0.0014(7) 0.0001(7) C30 0.0162(9) 0.0238(9) 0.0202(9) -0.0099(7) 0.0003(7) 0.0018(7) C31 0.0180(9) 0.0260(10) 0.0179(9) -0.0076(7) 0.0008(7) -0.0002(7) C32 0.0202(9) 0.0216(9) 0.0224(10) -0.0064(8) 0.0038(7) -0.0030(7) C33 0.0189(9) 0.0264(10) 0.0234(10) -0.0111(8) 0.0038(7) -0.0060(8) C34 0.0211(10) 0.0439(13) 0.0248(10) -0.0134(9) -0.0036(8) 0.0039(9) C35 0.0290(11) 0.0275(11) 0.0347(12) -0.0175(9) -0.0039(9) 0.0046(8) C36 0.0259(10) 0.0407(12) 0.0196(10) -0.0114(9) -0.0029(8) 0.0013(9) C37 0.0330(12) 0.0232(10) 0.0352(12) -0.0035(9) 0.0004(9) -0.0030(9) C38 0.0314(11) 0.0333(12) 0.0338(12) -0.0153(9) 0.0013(9) -0.0120(9) C39 0.0112(8) 0.0218(9) 0.0248(10) -0.0052(7) -0.0029(7) -0.0009(7) C40 0.0140(8) 0.0212(9) 0.0273(10) -0.0104(8) -0.0034(7) 0.0006(7) C41 0.0158(9) 0.0225(9) 0.0218(9) -0.0075(7) -0.0038(7) 0.0020(7) C42 0.0155(8) 0.0196(9) 0.0244(9) -0.0084(7) -0.0039(7) 0.0042(7) C43 0.0135(8) 0.0245(9) 0.0226(9) -0.0089(8) -0.0017(7) 0.0025(7) C44 0.0253(10) 0.0249(10) 0.0324(11) -0.0024(9) -0.0067(9) -0.0009(8) C45 0.0227(10) 0.0269(10) 0.0395(12) -0.0169(9) -0.0071(9) -0.0001(8) C46 0.0251(10) 0.0350(11) 0.0249(10) -0.0086(9) -0.0076(8) 0.0069(9) C47 0.0325(11) 0.0220(10) 0.0366(12) -0.0116(9) -0.0077(9) 0.0070(8) C48 0.0280(11) 0.0407(12) 0.0250(11) -0.0152(9) -0.0043(8) 0.0102(9) B2 0.0221(10) 0.0176(10) 0.0222(11) -0.0091(8) -0.0011(8) 0.0017(8) C49 0.0264(10) 0.0291(10) 0.0222(10) -0.0102(8) -0.0043(8) 0.0009(8) C50 0.0342(12) 0.0250(10) 0.0246(10) -0.0041(8) -0.0092(9) -0.0004(9) C51 0.0433(13) 0.0298(11) 0.0274(11) -0.0097(9) -0.0121(10) 0.0106(10) C52 0.0256(11) 0.0468(13) 0.0264(11) -0.0164(10) -0.0100(8) 0.0112(9) C53 0.0247(10) 0.0308(11) 0.0250(10) -0.0105(8) -0.0043(8) 0.0008(8) C54 0.0346(12) 0.0330(12) 0.0329(12) -0.0136(9) -0.0099(9) -0.0031(9) C55 0.0438(13) 0.0332(12) 0.0288(11) -0.0178(9) -0.0099(10) 0.0057(10) C56 0.0359(12) 0.0356(12) 0.0223(10) -0.0137(9) -0.0028(9) 0.0060(9) _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 Cnt1 2.189 . ? Sc1 Cnt2 2.185 . ? Sc2 Cnt3 2.175 . ? Sc2 Cnt4 2.177 . ? Sc1 H1B 2.03(2) . ? Sc1 H1A 2.05(2) . ? Sc1 C4 2.4612(19) . ? Sc1 C12 2.4661(18) . ? Sc1 C11 2.4828(18) . ? Sc1 C5 2.4838(18) . ? Sc1 C14 2.4942(18) . ? Sc1 C2 2.5046(18) . ? Sc1 C15 2.5187(18) . ? Sc1 C13 2.5196(18) . ? Sc1 C3 2.5201(19) . ? Sc1 C1 2.5295(17) . ? Sc1 B1 2.626(2) . ? C1 C2 1.418(2) . ? C1 C5 1.420(3) . ? C1 C6 1.501(3) . ? C2 C3 1.418(3) . ? C2 C7 1.503(3) . ? C3 C4 1.420(3) . ? C3 C8 1.500(3) . ? C4 C5 1.419(3) . ? C4 C9 1.506(3) . ? C5 C10 1.505(3) . ? C11 C15 1.419(3) . ? C11 C12 1.423(3) . ? C11 C16 1.505(3) . ? C12 C13 1.420(3) . ? C12 C17 1.510(3) . ? C13 C14 1.415(3) . ? C13 C18 1.498(3) . ? C14 C15 1.422(3) . ? C14 C19 1.506(3) . ? C15 C20 1.500(3) . ? B1 C25 1.609(3) . ? B1 C21 1.621(3) . ? C21 C28 1.543(3) . ? C21 C22 1.545(3) . ? C22 C23 1.524(3) . ? C23 C24 1.532(3) . ? C24 C25 1.543(3) . ? C25 C26 1.542(3) . ? C26 C27 1.528(3) . ? C27 C28 1.531(3) . ? Sc2 H2A 2.00(2) . ? Sc2 H2B 2.05(2) . ? Sc2 C40 2.4529(18) . ? Sc2 C32 2.4563(18) . ? Sc2 C33 2.4704(18) . ? Sc2 C39 2.4709(17) . ? Sc2 C30 2.4855(18) . ? Sc2 C42 2.4948(18) . ? Sc2 C29 2.5088(18) . ? Sc2 C41 2.5109(19) . ? Sc2 C31 2.5142(18) . ? Sc2 C43 2.5149(18) . ? Sc2 B2 2.643(2) . ? C29 C33 1.406(3) . ? C29 C30 1.422(3) . ? C29 C34 1.505(3) . ? C30 C31 1.412(3) . ? C30 C35 1.502(3) . ? C31 C32 1.420(3) . ? C31 C36 1.499(3) . ? C32 C33 1.430(3) . ? C32 C37 1.503(3) . ? C33 C38 1.511(3) . ? C39 C43 1.412(3) . ? C39 C40 1.423(3) . ? C39 C44 1.504(3) . ? C40 C41 1.420(3) . ? C40 C45 1.508(3) . ? C41 C42 1.418(3) . ? C41 C46 1.500(3) . ? C42 C43 1.417(3) . ? C42 C47 1.506(3) . ? C43 C48 1.503(3) . ? B2 C53 1.610(3) . ? B2 C49 1.619(3) . ? C49 C50 1.551(3) . ? C49 C56 1.551(3) . ? C50 C51 1.547(3) . ? C51 C52 1.514(3) . ? C52 C53 1.569(3) . ? C53 C54 1.540(3) . ? C54 C55 1.522(3) . ? C55 C56 1.501(3) . ? 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 Cnt1 Sc1 B1 111.2 . . ? Cnt2 Sc1 B1 110.3 . . ? Cnt1 Sc1 Cnt4 138.5 . . ? Cnt3 Sc2 B2 110.6 . . ? Cnt4 Sc2 B2 111.1 . . ? Cnt3 Sc2 Cnt4 138.3 . . ? H1B Sc1 H1A 54.9(4) . . ? H1B Sc1 C4 108.8(6) . . ? H1A Sc1 C4 127.9(6) . . ? H1B Sc1 C12 126.9(6) . . ? H1A Sc1 C12 107.8(6) . . ? C4 Sc1 C12 117.49(7) . . ? H1B Sc1 C11 94.0(6) . . ? H1A Sc1 C11 84.2(6) . . ? C4 Sc1 C11 147.40(7) . . ? C12 Sc1 C11 33.43(6) . . ? H1B Sc1 C5 84.2(6) . . ? H1A Sc1 C5 95.4(6) . . ? C4 Sc1 C5 33.35(6) . . ? C12 Sc1 C5 148.23(7) . . ? C11 Sc1 C5 177.98(6) . . ? H1B Sc1 C14 94.4(5) . . ? H1A Sc1 C14 128.5(6) . . ? C4 Sc1 C14 99.21(6) . . ? C12 Sc1 C14 55.01(6) . . ? C11 Sc1 C14 54.87(6) . . ? C5 Sc1 C14 124.36(6) . . ? H1B Sc1 C2 126.6(6) . . ? H1A Sc1 C2 93.0(6) . . ? C4 Sc1 C2 54.95(6) . . ? C12 Sc1 C2 101.50(6) . . ? C11 Sc1 C2 127.24(6) . . ? C5 Sc1 C2 54.73(6) . . ? C14 Sc1 C2 135.33(6) . . ? H1B Sc1 C15 75.7(6) . . ? H1A Sc1 C15 95.7(6) . . ? C4 Sc1 C15 130.74(6) . . ? C12 Sc1 C15 54.95(6) . . ? C11 Sc1 C15 32.95(6) . . ? C5 Sc1 C15 145.31(6) . . ? C14 Sc1 C15 32.96(6) . . ? C2 Sc1 C15 156.41(6) . . ? H1B Sc1 C13 126.5(6) . . ? H1A Sc1 C13 138.4(6) . . ? C4 Sc1 C13 92.69(7) . . ? C12 Sc1 C13 33.08(6) . . ? C11 Sc1 C13 54.73(6) . . ? C5 Sc1 C13 125.89(7) . . ? C14 Sc1 C13 32.77(6) . . ? C2 Sc1 C13 106.00(6) . . ? C15 Sc1 C13 54.34(6) . . ? H1B Sc1 C3 138.7(6) . . ? H1A Sc1 C3 125.5(6) . . ? C4 Sc1 C3 33.10(6) . . ? C12 Sc1 C3 93.72(6) . . ? C11 Sc1 C3 127.07(6) . . ? C5 Sc1 C3 54.69(6) . . ? C14 Sc1 C3 105.10(6) . . ? C2 Sc1 C3 32.79(6) . . ? C15 Sc1 C3 135.86(6) . . ? C13 Sc1 C3 82.19(6) . . ? H1B Sc1 C1 94.3(6) . . ? H1A Sc1 C1 75.9(6) . . ? C4 Sc1 C1 54.77(6) . . ? C12 Sc1 C1 133.08(6) . . ? C11 Sc1 C1 148.43(6) . . ? C5 Sc1 C1 32.89(6) . . ? C14 Sc1 C1 153.98(7) . . ? C2 Sc1 C1 32.73(6) . . ? C15 Sc1 C1 169.64(6) . . ? C13 Sc1 C1 135.98(6) . . ? C3 Sc1 C1 54.16(6) . . ? H1B Sc1 B1 26.7(5) . . ? H1A Sc1 B1 28.2(5) . . ? C4 Sc1 B1 122.04(7) . . ? C12 Sc1 B1 120.46(7) . . ? C11 Sc1 B1 88.62(7) . . ? C5 Sc1 B1 90.10(7) . . ? C14 Sc1 B1 112.33(7) . . ? C2 Sc1 B1 112.33(6) . . ? C15 Sc1 B1 84.49(6) . . ? C13 Sc1 B1 138.51(6) . . ? C3 Sc1 B1 139.31(6) . . ? C1 Sc1 B1 85.30(6) . . ? C2 C1 C5 107.79(16) . . ? C2 C1 C6 122.43(17) . . ? C5 C1 C6 128.94(17) . . ? C2 C1 Sc1 72.67(10) . . ? C5 C1 Sc1 71.79(10) . . ? C6 C1 Sc1 129.27(13) . . ? C3 C2 C1 108.28(16) . . ? C3 C2 C7 125.93(17) . . ? C1 C2 C7 125.21(17) . . ? C3 C2 Sc1 74.21(10) . . ? C1 C2 Sc1 74.60(10) . . ? C7 C2 Sc1 124.10(13) . . ? C2 C3 C4 107.67(16) . . ? C2 C3 C8 123.42(17) . . ? C4 C3 C8 127.07(18) . . ? C2 C3 Sc1 73.01(10) . . ? C4 C3 Sc1 71.17(10) . . ? C8 C3 Sc1 133.47(13) . . ? C5 C4 C3 108.12(16) . . ? C5 C4 C9 124.64(19) . . ? C3 C4 C9 126.78(19) . . ? C5 C4 Sc1 74.20(11) . . ? C3 C4 Sc1 75.73(11) . . ? C9 C4 Sc1 122.21(13) . . ? C4 C5 C1 107.97(16) . . ? C4 C5 C10 124.41(18) . . ? C1 C5 C10 127.20(18) . . ? C4 C5 Sc1 72.45(11) . . ? C1 C5 Sc1 75.32(10) . . ? C10 C5 Sc1 123.85(13) . . ? C15 C11 C12 108.07(17) . . ? C15 C11 C16 127.32(18) . . ? C12 C11 C16 124.22(17) . . ? C15 C11 Sc1 74.92(10) . . ? C12 C11 Sc1 72.64(10) . . ? C16 C11 Sc1 123.89(12) . . ? C13 C12 C11 107.92(16) . . ? C13 C12 C17 126.28(18) . . ? C11 C12 C17 125.09(18) . . ? C13 C12 Sc1 75.53(11) . . ? C11 C12 Sc1 73.93(10) . . ? C17 C12 Sc1 124.02(13) . . ? C14 C13 C12 107.83(17) . . ? C14 C13 C18 123.91(18) . . ? C12 C13 C18 126.39(18) . . ? C14 C13 Sc1 72.63(10) . . ? C12 C13 Sc1 71.39(10) . . ? C18 C13 Sc1 133.83(13) . . ? C13 C14 C15 108.38(17) . . ? C13 C14 C19 126.24(18) . . ? C15 C14 C19 124.69(18) . . ? C13 C14 Sc1 74.60(10) . . ? C15 C14 Sc1 74.46(10) . . ? C19 C14 Sc1 124.56(13) . . ? C11 C15 C14 107.62(17) . . ? C11 C15 C20 129.19(18) . . ? C14 C15 C20 122.31(17) . . ? C11 C15 Sc1 72.14(10) . . ? C14 C15 Sc1 72.57(10) . . ? C20 C15 Sc1 129.12(13) . . ? C25 B1 C21 105.57(15) . . ? C25 B1 Sc1 126.08(13) . . ? C21 B1 Sc1 128.35(13) . . ? C28 C21 C22 113.08(17) . . ? C28 C21 B1 110.46(16) . . ? C22 C21 B1 107.52(15) . . ? C23 C22 C21 114.95(17) . . ? C22 C23 C24 113.78(17) . . ? C23 C24 C25 116.25(16) . . ? C26 C25 C24 113.36(16) . . ? C26 C25 B1 107.99(15) . . ? C24 C25 B1 110.68(16) . . ? C27 C26 C25 114.51(17) . . ? C26 C27 C28 113.54(16) . . ? C27 C28 C21 116.50(16) . . ? H2A Sc2 H2B 55.3(4) . . ? H2A Sc2 C40 108.8(6) . . ? H2B Sc2 C40 126.3(6) . . ? H2A Sc2 C32 127.5(6) . . ? H2B Sc2 C32 113.5(6) . . ? C40 Sc2 C32 114.19(7) . . ? H2A Sc2 C33 95.4(6) . . ? H2B Sc2 C33 87.4(6) . . ? C40 Sc2 C33 145.66(7) . . ? C32 Sc2 C33 33.75(7) . . ? H2A Sc2 C39 84.9(6) . . ? H2B Sc2 C39 93.4(6) . . ? C40 Sc2 C39 33.60(6) . . ? C32 Sc2 C39 145.75(7) . . ? C33 Sc2 C39 179.19(6) . . ? H2A Sc2 C30 89.2(6) . . ? H2B Sc2 C30 127.0(6) . . ? C40 Sc2 C30 100.20(6) . . ? C32 Sc2 C30 55.16(6) . . ? C33 Sc2 C30 54.99(6) . . ? C39 Sc2 C30 124.28(6) . . ? H2A Sc2 C42 128.5(6) . . ? H2B Sc2 C42 92.9(6) . . ? C40 Sc2 C42 55.11(6) . . ? C32 Sc2 C42 100.99(6) . . ? C33 Sc2 C42 125.34(7) . . ? C39 Sc2 C42 54.83(6) . . ? C30 Sc2 C42 138.18(6) . . ? H2A Sc2 C29 73.9(6) . . ? H2B Sc2 C29 95.0(6) . . ? C40 Sc2 C29 132.60(6) . . ? C32 Sc2 C29 55.03(7) . . ? C33 Sc2 C29 32.78(6) . . ? C39 Sc2 C29 146.84(6) . . ? C30 Sc2 C29 33.07(6) . . ? C42 Sc2 C29 155.89(6) . . ? H2A Sc2 C41 139.4(6) . . ? H2B Sc2 C41 125.2(6) . . ? C40 Sc2 C41 33.22(6) . . ? C32 Sc2 C41 91.27(6) . . ? C33 Sc2 C41 124.65(7) . . ? C39 Sc2 C41 54.97(6) . . ? C30 Sc2 C41 107.46(6) . . ? C42 Sc2 C41 32.91(6) . . ? C29 Sc2 C41 136.89(6) . . ? H2A Sc2 C31 121.9(6) . . ? H2B Sc2 C31 142.4(6) . . ? C40 Sc2 C31 91.05(6) . . ? C32 Sc2 C31 33.18(6) . . ? C33 Sc2 C31 54.99(6) . . ? C39 Sc2 C31 124.23(6) . . ? C30 Sc2 C31 32.80(6) . . ? C42 Sc2 C31 107.90(6) . . ? C29 Sc2 C31 54.41(6) . . ? C41 Sc2 C31 82.56(6) . . ? H2A Sc2 C43 96.0(6) . . ? H2B Sc2 C43 74.6(6) . . ? C40 Sc2 C43 55.02(6) . . ? C32 Sc2 C43 133.22(7) . . ? C33 Sc2 C43 147.73(6) . . ? C39 Sc2 C43 32.88(6) . . ? C30 Sc2 C43 155.04(6) . . ? C42 Sc2 C43 32.85(6) . . ? C29 Sc2 C43 168.63(6) . . ? C41 Sc2 C43 54.45(6) . . ? C31 Sc2 C43 136.97(6) . . ? H2A Sc2 B2 27.8(5) . . ? H2B Sc2 B2 27.6(5) . . ? C40 Sc2 B2 121.51(7) . . ? C32 Sc2 B2 124.19(7) . . ? C33 Sc2 B2 91.13(7) . . ? C39 Sc2 B2 89.48(6) . . ? C30 Sc2 B2 109.16(7) . . ? C42 Sc2 B2 112.59(6) . . ? C29 Sc2 B2 83.48(6) . . ? C41 Sc2 B2 139.37(6) . . ? C31 Sc2 B2 137.86(7) . . ? C43 Sc2 B2 85.15(6) . . ? C33 C29 C30 108.05(17) . . ? C33 C29 C34 129.33(18) . . ? C30 C29 C34 121.75(18) . . ? C33 C29 Sc2 72.11(10) . . ? C30 C29 Sc2 72.56(10) . . ? C34 C29 Sc2 129.32(13) . . ? C31 C30 C29 108.27(16) . . ? C31 C30 C35 125.73(17) . . ? C29 C30 C35 125.24(18) . . ? C31 C30 Sc2 74.72(10) . . ? C29 C30 Sc2 74.36(10) . . ? C35 C30 Sc2 124.83(13) . . ? C30 C31 C32 107.80(17) . . ? C30 C31 C36 123.04(17) . . ? C32 C31 C36 127.82(19) . . ? C30 C31 Sc2 72.48(10) . . ? C32 C31 Sc2 71.17(10) . . ? C36 C31 Sc2 132.25(13) . . ? C31 C32 C33 107.69(17) . . ? C31 C32 C37 127.09(19) . . ? C33 C32 C37 124.77(18) . . ? C31 C32 Sc2 75.65(10) . . ? C33 C32 Sc2 73.67(11) . . ? C37 C32 Sc2 122.52(13) . . ? C29 C33 C32 107.99(17) . . ? C29 C33 C38 127.60(19) . . ? C32 C33 C38 124.21(19) . . ? C29 C33 Sc2 75.11(10) . . ? C32 C33 Sc2 72.58(10) . . ? C38 C33 Sc2 122.11(13) . . ? C43 C39 C40 108.09(16) . . ? C43 C39 C44 127.37(18) . . ? C40 C39 C44 124.18(17) . . ? C43 C39 Sc2 75.27(10) . . ? C40 C39 Sc2 72.51(10) . . ? C44 C39 Sc2 123.45(13) . . ? C41 C40 C39 107.94(16) . . ? C41 C40 C45 127.65(18) . . ? C39 C40 C45 123.98(17) . . ? C41 C40 Sc2 75.63(10) . . ? C39 C40 Sc2 73.89(10) . . ? C45 C40 Sc2 122.32(13) . . ? C42 C41 C40 107.53(16) . . ? C42 C41 C46 123.85(17) . . ? C40 C41 C46 127.09(17) . . ? C42 C41 Sc2 72.92(11) . . ? C40 C41 Sc2 71.15(10) . . ? C46 C41 Sc2 132.46(13) . . ? C43 C42 C41 108.42(16) . . ? C43 C42 C47 125.00(17) . . ? C41 C42 C47 126.07(18) . . ? C43 C42 Sc2 74.35(10) . . ? C41 C42 Sc2 74.17(11) . . ? C47 C42 Sc2 123.97(13) . . ? C39 C43 C42 107.88(16) . . ? C39 C43 C48 128.73(18) . . ? C42 C43 C48 122.70(17) . . ? C39 C43 Sc2 71.84(10) . . ? C42 C43 Sc2 72.79(10) . . ? C48 C43 Sc2 128.44(13) . . ? C53 B2 C49 106.42(17) . . ? C53 B2 Sc2 125.90(13) . . ? C49 B2 Sc2 127.67(14) . . ? C50 C49 C56 110.13(17) . . ? C50 C49 B2 109.72(16) . . ? C56 C49 B2 109.14(16) . . ? C51 C50 C49 113.28(17) . . ? C52 C51 C50 113.71(18) . . ? C51 C52 C53 112.44(17) . . ? C54 C53 C52 110.70(17) . . ? C54 C53 B2 107.23(17) . . ? C52 C53 B2 110.66(17) . . ? C55 C54 C53 113.44(18) . . ? C56 C55 C54 112.36(18) . . ? C55 C56 C49 113.83(17) . . ? _diffrn_measured_fraction_theta_max 0.894 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.027 _refine_diff_density_min -0.391 _refine_diff_density_rms 0.056 _iucr_refine_instructions_details ; TITL sd25 in P-1 CELL 0.71073 9.1910 15.1368 19.9838 69.3342 77.1285 87.1072 ZERR 4.00 0.0005 0.0008 0.0011 0.0006 0.0007 0.0007 LATT 1 SFAC C H B SC UNIT 112 184 4 4 TEMP -130.000 SIZE 0.097 0.097 0.31 rem runs 1-3 (606) run4 (250 frames) rem APEX2 2.2-0, SAINT 7.68a, SADABS 2008/1, SHELXTL 2008/4 dfix 1.880 0.001 H2a H2b H1a H1b conn 13 SC1 conn 13 SC2 bind Sc1 H1a Sc1 H1b bind Sc2 H2a Sc2 H2b rem bond $H L.S. 12 ACTA 51 WGHT 0.053900 1.619800 FVAR 0.10635 SC1 4 0.182392 0.035523 0.203365 11.00000 0.01464 0.01600 = 0.01678 -0.00505 -0.00269 -0.00047 C1 1 -0.072981 -0.027002 0.281746 11.00000 0.01224 0.02354 = 0.02048 -0.00753 -0.00305 -0.00040 C2 1 -0.057427 -0.046727 0.216233 11.00000 0.01608 0.02064 = 0.02126 -0.00669 -0.00358 -0.00151 C3 1 -0.052769 0.040218 0.157260 11.00000 0.01663 0.02326 = 0.02258 -0.00522 -0.00618 -0.00189 C4 1 -0.054309 0.114099 0.185670 11.00000 0.01570 0.01869 = 0.03273 -0.00550 -0.00894 0.00059 C5 1 -0.068775 0.072661 0.262656 11.00000 0.01367 0.02295 = 0.03047 -0.01319 -0.00601 0.00267 C6 1 -0.113545 -0.102180 0.356290 11.00000 0.02208 0.03472 = 0.02043 -0.00555 -0.00238 -0.00565 AFIX 137 H6A 2 -0.195135 -0.142585 0.357807 11.00000 -1.50000 H6B 2 -0.145531 -0.072543 0.393352 11.00000 -1.50000 H6C 2 -0.026460 -0.140505 0.366393 11.00000 -1.50000 AFIX 0 C7 1 -0.067441 -0.143482 0.212220 11.00000 0.02825 0.02150 = 0.03221 -0.01172 -0.00659 -0.00132 AFIX 137 H7A 2 -0.167261 -0.171586 0.237715 11.00000 -1.50000 H7B 2 0.007554 -0.183439 0.235554 11.00000 -1.50000 H7C 2 -0.049146 -0.138500 0.160776 11.00000 -1.50000 AFIX 0 C8 1 -0.082336 0.048013 0.084537 11.00000 0.02936 0.04171 = 0.02296 -0.00431 -0.00934 -0.00912 AFIX 137 H8A 2 -0.186857 0.030061 0.090901 11.00000 -1.50000 H8B 2 -0.016953 0.005794 0.064710 11.00000 -1.50000 H8C 2 -0.062508 0.113277 0.050504 11.00000 -1.50000 AFIX 0 C9 1 -0.060428 0.218423 0.144409 11.00000 0.02706 0.01904 = 0.05637 -0.00384 -0.01699 0.00019 AFIX 137 H9A 2 -0.160900 0.240193 0.158611 11.00000 -1.50000 H9B 2 -0.036677 0.230343 0.091612 11.00000 -1.50000 H9C 2 0.012311 0.252601 0.156163 11.00000 -1.50000 AFIX 0 C10 1 -0.094463 0.127159 0.314118 11.00000 0.02454 0.03657 = 0.04661 -0.02790 -0.01137 0.00970 AFIX 137 H10A 2 -0.164811 0.177323 0.299151 11.00000 -1.50000 H10B 2 0.000535 0.155221 0.312612 11.00000 -1.50000 H10C 2 -0.135842 0.084420 0.364103 11.00000 -1.50000 AFIX 0 C11 1 0.437430 0.001960 0.145884 11.00000 0.01615 0.02082 = 0.02043 -0.00603 0.00190 0.00105 C12 1 0.342474 0.004065 0.098000 11.00000 0.02250 0.02144 = 0.01761 -0.00719 0.00162 -0.00270 C13 1 0.298126 0.098612 0.068115 11.00000 0.01980 0.02359 = 0.01692 -0.00334 0.00035 -0.00254 C14 1 0.358018 0.153267 0.100794 11.00000 0.01992 0.01954 = 0.02178 -0.00502 0.00112 -0.00391 C15 1 0.448747 0.094588 0.146898 11.00000 0.01593 0.02328 = 0.02026 -0.00632 0.00114 -0.00310 C16 1 0.523343 -0.082693 0.180870 11.00000 0.02695 0.02739 = 0.02636 -0.00824 -0.00182 0.00733 AFIX 137 H16A 2 0.571989 -0.109881 0.144013 11.00000 -1.50000 H16B 2 0.454725 -0.129998 0.220496 11.00000 -1.50000 H16C 2 0.599251 -0.063314 0.200879 11.00000 -1.50000 AFIX 0 C17 1 0.315650 -0.076920 0.074339 11.00000 0.03428 0.02950 = 0.02807 -0.01483 -0.00201 -0.00161 AFIX 137 H17A 2 0.397570 -0.078208 0.033842 11.00000 -1.50000 H17B 2 0.221162 -0.068589 0.058133 11.00000 -1.50000 H17C 2 0.310805 -0.136541 0.115682 11.00000 -1.50000 AFIX 0 C18 1 0.236136 0.139850 0.000630 11.00000 0.03104 0.03229 = 0.02136 -0.00145 -0.00425 -0.00451 AFIX 137 H18A 2 0.317505 0.169262 -0.041767 11.00000 -1.50000 H18B 2 0.163571 0.187592 0.006858 11.00000 -1.50000 H18C 2 0.186788 0.089668 -0.007339 11.00000 -1.50000 AFIX 0 C19 1 0.349259 0.258691 0.081407 11.00000 0.02951 0.01917 = 0.03736 -0.00425 -0.00319 -0.00368 AFIX 137 H19A 2 0.442636 0.289151 0.048149 11.00000 -1.50000 H19B 2 0.333671 0.274058 0.126148 11.00000 -1.50000 H19C 2 0.265768 0.281471 0.057308 11.00000 -1.50000 AFIX 0 C20 1 0.554501 0.133934 0.177440 11.00000 0.02165 0.03176 = 0.02850 -0.00864 -0.00316 -0.00754 AFIX 137 H20A 2 0.617817 0.184107 0.137619 11.00000 -1.50000 H20B 2 0.617250 0.083534 0.201080 11.00000 -1.50000 H20C 2 0.497509 0.159860 0.213569 11.00000 -1.50000 AFIX 0 B1 3 0.266976 -0.011414 0.328279 11.00000 0.01981 0.01880 = 0.01936 -0.00700 -0.00573 0.00077 C21 1 0.433922 -0.032174 0.343113 11.00000 0.01859 0.02526 = 0.02159 -0.00827 -0.00305 0.00119 AFIX 13 H21A 2 0.505072 -0.023822 0.295342 11.00000 -1.20000 AFIX 0 C22 1 0.434701 -0.136315 0.393827 11.00000 0.02478 0.02807 = 0.03575 -0.00876 -0.00923 0.00907 AFIX 23 H22A 2 0.412895 -0.177258 0.367837 11.00000 -1.20000 H22B 2 0.536342 -0.150347 0.402993 11.00000 -1.20000 AFIX 0 C23 1 0.323666 -0.162079 0.467426 11.00000 0.03164 0.02642 = 0.03152 -0.00084 -0.01032 0.00241 AFIX 23 H23A 2 0.362629 -0.136766 0.499639 11.00000 -1.20000 H23B 2 0.315936 -0.231730 0.490847 11.00000 -1.20000 AFIX 0 C24 1 0.167340 -0.124458 0.461697 11.00000 0.02524 0.03152 = 0.02108 -0.00294 -0.00376 -0.00197 AFIX 23 H24A 2 0.112931 -0.126335 0.510893 11.00000 -1.20000 H24B 2 0.113432 -0.167991 0.447806 11.00000 -1.20000 AFIX 0 C25 1 0.160390 -0.023441 0.406855 11.00000 0.01604 0.02727 = 0.02026 -0.00878 -0.00535 0.00332 AFIX 13 H25A 2 0.055359 -0.012652 0.400390 11.00000 -1.20000 AFIX 0 C26 1 0.206338 0.053865 0.432445 11.00000 0.02829 0.03431 = 0.02618 -0.01691 -0.00858 0.00697 AFIX 23 H26A 2 0.190519 0.116403 0.396851 11.00000 -1.20000 H26B 2 0.139848 0.048001 0.480269 11.00000 -1.20000 AFIX 0 C27 1 0.368214 0.050380 0.440520 11.00000 0.02949 0.03314 = 0.02834 -0.01386 -0.01133 0.00111 AFIX 23 H27A 2 0.377152 -0.002659 0.485656 11.00000 -1.20000 H27B 2 0.394160 0.109544 0.446354 11.00000 -1.20000 AFIX 0 C28 1 0.480265 0.038090 0.375388 11.00000 0.02139 0.03219 = 0.02854 -0.00939 -0.00911 -0.00302 AFIX 23 H28A 2 0.575242 0.017338 0.390848 11.00000 -1.20000 H28B 2 0.500345 0.100649 0.335821 11.00000 -1.20000 AFIX 0 SC2 4 0.293221 0.499136 0.294580 11.00000 0.01407 0.01791 = 0.01848 -0.00750 -0.00067 -0.00015 C29 1 0.022647 0.519569 0.343756 11.00000 0.01419 0.03008 = 0.01939 -0.01058 0.00142 0.00010 C30 1 0.107323 0.555743 0.380384 11.00000 0.01615 0.02380 = 0.02023 -0.00985 0.00028 0.00175 C31 1 0.176255 0.479490 0.425522 11.00000 0.01798 0.02604 = 0.01785 -0.00762 0.00077 -0.00016 C32 1 0.144203 0.396858 0.412608 11.00000 0.02022 0.02163 = 0.02240 -0.00637 0.00382 -0.00297 C33 1 0.046913 0.422234 0.362432 11.00000 0.01890 0.02641 = 0.02345 -0.01110 0.00379 -0.00597 C34 1 -0.090687 0.577938 0.304434 11.00000 0.02114 0.04393 = 0.02479 -0.01340 -0.00360 0.00392 AFIX 137 H34A 2 -0.154828 0.607630 0.336200 11.00000 -1.50000 H34B 2 -0.151901 0.537212 0.292141 11.00000 -1.50000 H34C 2 -0.039134 0.626981 0.259357 11.00000 -1.50000 AFIX 0 C35 1 0.102470 0.654975 0.380661 11.00000 0.02897 0.02748 = 0.03467 -0.01749 -0.00394 0.00458 AFIX 137 H35A 2 0.000948 0.667716 0.402690 11.00000 -1.50000 H35B 2 0.131503 0.699497 0.330216 11.00000 -1.50000 H35C 2 0.171795 0.662440 0.409258 11.00000 -1.50000 AFIX 0 C36 1 0.239763 0.485733 0.486662 11.00000 0.02589 0.04074 = 0.01963 -0.01139 -0.00295 0.00133 AFIX 137 H36A 2 0.159975 0.499192 0.523067 11.00000 -1.50000 H36B 2 0.316513 0.536489 0.467013 11.00000 -1.50000 H36C 2 0.284320 0.425599 0.509875 11.00000 -1.50000 AFIX 0 C37 1 0.186348 0.297630 0.451201 11.00000 0.03299 0.02324 = 0.03518 -0.00349 0.00040 -0.00302 AFIX 137 H37A 2 0.095843 0.259088 0.479750 11.00000 -1.50000 H37B 2 0.250721 0.298202 0.484106 11.00000 -1.50000 H37C 2 0.239967 0.270881 0.414919 11.00000 -1.50000 AFIX 0 C38 1 -0.024956 0.352450 0.340207 11.00000 0.03136 0.03328 = 0.03375 -0.01528 0.00135 -0.01202 AFIX 137 H38A 2 -0.065816 0.297909 0.383849 11.00000 -1.50000 H38B 2 0.049959 0.331368 0.306192 11.00000 -1.50000 H38C 2 -0.105638 0.382799 0.316161 11.00000 -1.50000 AFIX 0 C39 1 0.539578 0.576999 0.228079 11.00000 0.01121 0.02178 = 0.02478 -0.00518 -0.00293 -0.00087 C40 1 0.524305 0.564349 0.303381 11.00000 0.01398 0.02120 = 0.02734 -0.01038 -0.00342 0.00062 C41 1 0.527641 0.466031 0.342949 11.00000 0.01575 0.02250 = 0.02180 -0.00752 -0.00384 0.00196 C42 1 0.536810 0.418448 0.292508 11.00000 0.01551 0.01956 = 0.02438 -0.00836 -0.00386 0.00419 C43 1 0.549306 0.486975 0.221403 11.00000 0.01352 0.02450 = 0.02257 -0.00887 -0.00170 0.00254 C44 1 0.559503 0.671530 0.167134 11.00000 0.02526 0.02491 = 0.03245 -0.00244 -0.00667 -0.00088 AFIX 137 H44A 2 0.626088 0.712400 0.176369 11.00000 -1.50000 H44B 2 0.462251 0.700732 0.164873 11.00000 -1.50000 H44C 2 0.603155 0.663063 0.120444 11.00000 -1.50000 AFIX 0 C45 1 0.524902 0.644373 0.331703 11.00000 0.02275 0.02691 = 0.03951 -0.01685 -0.00706 -0.00005 AFIX 137 H45A 2 0.615379 0.684099 0.305727 11.00000 -1.50000 H45B 2 0.522992 0.618646 0.384303 11.00000 -1.50000 H45C 2 0.436723 0.682386 0.323487 11.00000 -1.50000 AFIX 0 C46 1 0.554650 0.420132 0.418835 11.00000 0.02511 0.03499 = 0.02486 -0.00860 -0.00762 0.00686 AFIX 137 H46A 2 0.659334 0.402480 0.415842 11.00000 -1.50000 H46B 2 0.489828 0.363452 0.444945 11.00000 -1.50000 H46C 2 0.532429 0.464481 0.445290 11.00000 -1.50000 AFIX 0 C47 1 0.552407 0.313738 0.309241 11.00000 0.03248 0.02199 = 0.03661 -0.01158 -0.00770 0.00703 AFIX 137 H47A 2 0.652044 0.301463 0.284722 11.00000 -1.50000 H47B 2 0.476591 0.290206 0.291579 11.00000 -1.50000 H47C 2 0.538733 0.281420 0.362308 11.00000 -1.50000 AFIX 0 C48 1 0.590535 0.462592 0.152993 11.00000 0.02799 0.04075 = 0.02496 -0.01523 -0.00427 0.01015 AFIX 137 H48A 2 0.686155 0.430814 0.151517 11.00000 -1.50000 H48B 2 0.599392 0.520541 0.109902 11.00000 -1.50000 H48C 2 0.512936 0.420526 0.152964 11.00000 -1.50000 AFIX 0 B2 3 0.209638 0.546249 0.168506 11.00000 0.02207 0.01757 = 0.02224 -0.00910 -0.00105 0.00165 C49 1 0.311225 0.595035 0.086806 11.00000 0.02636 0.02914 = 0.02219 -0.01024 -0.00429 0.00094 AFIX 13 H49A 2 0.415449 0.605509 0.090258 11.00000 -1.20000 AFIX 0 C50 1 0.246249 0.691328 0.047915 11.00000 0.03422 0.02501 = 0.02463 -0.00405 -0.00924 -0.00037 AFIX 23 H50A 2 0.317622 0.742605 0.040357 11.00000 -1.20000 H50B 2 0.235646 0.693814 -0.000938 11.00000 -1.20000 AFIX 0 C51 1 0.092873 0.709035 0.091324 11.00000 0.04328 0.02985 = 0.02743 -0.00966 -0.01213 0.01059 AFIX 23 H51A 2 0.107675 0.721358 0.134861 11.00000 -1.20000 H51B 2 0.051159 0.766391 0.060137 11.00000 -1.20000 AFIX 0 C52 1 -0.019128 0.627596 0.116315 11.00000 0.02563 0.04678 = 0.02636 -0.01640 -0.00999 0.01120 AFIX 23 H52A 2 -0.049008 0.622894 0.073026 11.00000 -1.20000 H52B 2 -0.109509 0.640523 0.148675 11.00000 -1.20000 AFIX 0 C53 1 0.044765 0.530933 0.158550 11.00000 0.02470 0.03082 = 0.02500 -0.01054 -0.00432 0.00084 AFIX 13 H53A 2 -0.022796 0.501553 0.207849 11.00000 -1.20000 AFIX 0 C54 1 0.057616 0.463165 0.115527 11.00000 0.03455 0.03297 = 0.03291 -0.01359 -0.00994 -0.00306 AFIX 23 H54A 2 0.095008 0.402211 0.144185 11.00000 -1.20000 H54B 2 -0.043060 0.450914 0.110001 11.00000 -1.20000 AFIX 0 C55 1 0.160864 0.500892 0.039891 11.00000 0.04379 0.03322 = 0.02881 -0.01781 -0.00995 0.00569 AFIX 23 H55A 2 0.170434 0.451891 0.017072 11.00000 -1.20000 H55B 2 0.115964 0.556629 0.008629 11.00000 -1.20000 AFIX 0 C56 1 0.313268 0.528427 0.042827 11.00000 0.03585 0.03560 = 0.02234 -0.01368 -0.00279 0.00598 AFIX 23 H56A 2 0.370867 0.560084 -0.007864 11.00000 -1.20000 H56B 2 0.365774 0.470445 0.065263 11.00000 -1.20000 AFIX 0 H1A 2 0.226457 -0.062670 0.296906 11.00000 0.02876 H1B 2 0.250774 0.065579 0.283178 11.00000 0.02753 H2A 2 0.218469 0.591319 0.210928 11.00000 0.03279 H2B 2 0.257955 0.470200 0.206521 11.00000 0.03352 HKLF 4 REM sd25 in P-1 REM R1 = 0.0463 for 9163 Fo > 4sig(Fo) and 0.0622 for all 11549 data REM 577 parameters refined using 2 restraints END WGHT 0.0539 1.6209 REM Highest difference peak 1.027, deepest hole -0.391, 1-sigma level 0.056 Q1 1 0.2426 0.5238 0.2184 11.00000 0.05 1.03 Q2 1 0.1695 0.6619 0.1080 11.00000 0.05 0.65 Q3 1 0.1452 0.4883 0.1213 11.00000 0.05 0.60 Q4 1 0.2603 0.6194 -0.0091 11.00000 0.05 0.60 Q5 1 -0.0657 0.6025 0.0766 11.00000 0.05 0.57 Q6 1 -0.0288 0.5031 0.1175 11.00000 0.05 0.49 Q7 1 0.2406 0.5039 0.0485 11.00000 0.05 0.44 Q8 1 0.3035 0.4776 0.3377 11.00000 0.05 0.44 Q9 1 -0.0147 0.6894 0.1083 11.00000 0.05 0.43 Q10 1 0.0762 0.4003 0.3963 11.00000 0.05 0.41 Q11 1 0.3532 -0.0258 0.3368 11.00000 0.05 0.40 Q12 1 -0.0753 -0.0404 0.2524 11.00000 0.05 0.38 Q13 1 0.5585 0.5722 0.2644 11.00000 0.05 0.35 Q14 1 0.5463 0.4349 0.3206 11.00000 0.05 0.33 Q15 1 0.4673 0.0527 0.1415 11.00000 0.05 0.33 Q16 1 0.5755 0.4472 0.2537 11.00000 0.05 0.33 Q17 1 0.2204 -0.0210 0.3725 11.00000 0.05 0.33 Q18 1 0.3511 0.0507 0.0700 11.00000 0.05 0.32 Q19 1 0.0415 0.3072 0.3512 11.00000 0.05 0.32 Q20 1 -0.0543 0.0818 0.1693 11.00000 0.05 0.32 ; #===END data_sd3 _database_code_depnum_ccdc_archive 'CCDC 860321' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H80 B Cl O2 Sc2' _chemical_formula_weight 825.30 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' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4949(4) _cell_length_b 16.6454(8) _cell_length_c 17.7827(8) _cell_angle_alpha 63.7179(5) _cell_angle_beta 87.6483(5) _cell_angle_gamma 87.2937(6) _cell_volume 2251.47(18) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 9949 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 28.37 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 0.397 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8702 _exptl_absorpt_correction_T_max 0.9212 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26150 _diffrn_reflns_av_R_equivalents 0.0163 _diffrn_reflns_av_sigmaI/netI 0.0186 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 28.41 _reflns_number_total 10304 _reflns_number_gt 9494 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0518P)^2^+1.9063P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'difmap & geom' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10304 _refine_ls_number_parameters 530 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0430 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.1053 _refine_ls_wR_factor_gt 0.1031 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.011 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 0.62924(3) 0.748187(17) 0.485628(16) 0.01364(7) Uani 1 1 d . . . Cl1 Cl 0.40613(13) 0.64855(7) 0.55288(6) 0.0265(2) Uiso 0.50 1 d P A 1 B1 B 0.3709(5) 0.6669(3) 0.5405(3) 0.0165(9) Uiso 0.50 1 d PD A 2 H1A H 0.4870(16) 0.6347(15) 0.5670(15) 0.024(3) Uiso 0.50 1 d PD A 2 H1B H 0.390(3) 0.7311(9) 0.4839(10) 0.024(3) Uiso 0.50 1 d PD A 2 H1C H 0.302(3) 0.6801(17) 0.5886(12) 0.024(3) Uiso 0.50 1 d PD B 2 H1D H 0.306(3) 0.6210(14) 0.5237(15) 0.024(3) Uiso 0.50 1 d PD C 2 O1 O 0.79029(13) 0.64098(7) 0.58296(7) 0.0202(2) Uani 1 1 d . A . C1 C 0.58448(18) 0.68421(10) 0.38107(9) 0.0180(3) Uani 1 1 d . A . C2 C 0.74238(18) 0.66137(10) 0.40602(9) 0.0183(3) Uani 1 1 d . A . C3 C 0.82598(17) 0.74205(10) 0.37724(9) 0.0178(3) Uani 1 1 d . A . C4 C 0.71885(18) 0.81456(10) 0.33255(9) 0.0182(3) Uani 1 1 d . A . C5 C 0.56874(18) 0.77905(10) 0.33696(9) 0.0178(3) Uani 1 1 d . A . C6 C 0.4614(2) 0.62025(12) 0.38577(11) 0.0271(3) Uani 1 1 d . . . H6A H 0.4626 0.6148 0.3331 0.041 Uiso 1 1 calc R A . H6B H 0.3574 0.6428 0.3949 0.041 Uiso 1 1 calc R . . H6C H 0.4840 0.5613 0.4324 0.041 Uiso 1 1 calc R . . C7 C 0.8095(2) 0.56707(11) 0.44608(11) 0.0269(3) Uani 1 1 d . . . H7A H 0.7646 0.5323 0.4203 0.040 Uiso 1 1 calc R A . H7B H 0.7835 0.5395 0.5063 0.040 Uiso 1 1 calc R . . H7C H 0.9243 0.5678 0.4378 0.040 Uiso 1 1 calc R . . C8 C 1.00255(19) 0.75097(13) 0.37261(11) 0.0265(3) Uani 1 1 d . . . H8A H 1.0366 0.7857 0.3140 0.040 Uiso 1 1 calc R A . H8B H 1.0540 0.6912 0.3951 0.040 Uiso 1 1 calc R . . H8C H 1.0318 0.7818 0.4057 0.040 Uiso 1 1 calc R . . C9 C 0.7698(2) 0.90613(12) 0.27149(11) 0.0282(4) Uani 1 1 d . . . H9A H 0.8295 0.9022 0.2249 0.042 Uiso 1 1 calc R A . H9B H 0.8364 0.9303 0.2998 0.042 Uiso 1 1 calc R . . H9C H 0.6767 0.9458 0.2499 0.042 Uiso 1 1 calc R . . C10 C 0.4214(2) 0.82959(12) 0.29392(11) 0.0257(3) Uani 1 1 d . . . H10A H 0.3772 0.8000 0.2630 0.039 Uiso 1 1 calc R A . H10B H 0.4471 0.8912 0.2548 0.039 Uiso 1 1 calc R . . H10C H 0.3440 0.8305 0.3360 0.039 Uiso 1 1 calc R . . C11 C 0.5511(2) 0.80833(11) 0.59125(10) 0.0248(3) Uani 1 1 d . A . C12 C 0.46813(19) 0.86195(11) 0.51701(11) 0.0234(3) Uani 1 1 d . A . C13 C 0.57866(19) 0.91120(10) 0.45372(10) 0.0199(3) Uani 1 1 d . A . C14 C 0.73184(19) 0.88685(10) 0.48835(10) 0.0210(3) Uani 1 1 d . A . C15 C 0.7130(2) 0.82467(11) 0.57353(10) 0.0233(3) Uani 1 1 d . A . C16 C 0.4785(3) 0.75607(14) 0.67684(12) 0.0416(5) Uani 1 1 d . . . H16A H 0.4317 0.7976 0.6976 0.062 Uiso 1 1 calc R A . H16B H 0.5599 0.7181 0.7153 0.062 Uiso 1 1 calc R . . H16C H 0.3965 0.7184 0.6735 0.062 Uiso 1 1 calc R . . C17 C 0.2930(2) 0.87550(15) 0.50862(15) 0.0425(5) Uani 1 1 d . . . H17A H 0.2602 0.9312 0.5118 0.064 Uiso 1 1 calc R A . H17B H 0.2411 0.8249 0.5541 0.064 Uiso 1 1 calc R . . H17C H 0.2630 0.8793 0.4545 0.064 Uiso 1 1 calc R . . C18 C 0.5345(2) 0.99002(11) 0.37299(11) 0.0297(4) Uani 1 1 d . . . H18A H 0.4715 1.0338 0.3852 0.045 Uiso 1 1 calc R A . H18B H 0.4729 0.9698 0.3395 0.045 Uiso 1 1 calc R . . H18C H 0.6304 1.0179 0.3415 0.045 Uiso 1 1 calc R . . C19 C 0.8842(2) 0.93081(13) 0.44835(13) 0.0321(4) Uani 1 1 d . . . H19A H 0.9405 0.9442 0.4882 0.048 Uiso 1 1 calc R A . H19B H 0.8615 0.9866 0.3981 0.048 Uiso 1 1 calc R . . H19C H 0.9496 0.8902 0.4328 0.048 Uiso 1 1 calc R . . C20 C 0.8390(3) 0.79418(14) 0.63823(13) 0.0386(5) Uani 1 1 d . . . H20A H 0.8320 0.8311 0.6686 0.058 Uiso 1 1 calc R A . H20B H 0.9428 0.8003 0.6105 0.058 Uiso 1 1 calc R . . H20C H 0.8243 0.7313 0.6778 0.058 Uiso 1 1 calc R . . C21 C 0.7364(2) 0.56900(12) 0.66237(11) 0.0285(4) Uani 1 1 d . . . H21A H 0.6540 0.5347 0.6527 0.034 Uiso 1 1 calc R A . H21B H 0.6926 0.5937 0.7005 0.034 Uiso 1 1 calc R . . C22 C 0.8812(2) 0.50964(12) 0.69938(11) 0.0324(4) Uani 1 1 d . A . H22A H 0.8954 0.4631 0.6791 0.039 Uiso 1 1 calc R . . H22B H 0.8746 0.4803 0.7615 0.039 Uiso 1 1 calc R . . C23 C 1.0143(2) 0.57555(13) 0.66743(11) 0.0302(4) Uani 1 1 d . . . H23A H 1.0230 0.6080 0.7021 0.036 Uiso 1 1 calc R A . H23B H 1.1166 0.5449 0.6666 0.036 Uiso 1 1 calc R . . C24 C 0.96246(19) 0.63835(12) 0.57928(10) 0.0243(3) Uani 1 1 d . A . H24A H 1.0031 0.6990 0.5617 0.029 Uiso 1 1 calc R . . H24B H 1.0019 0.6156 0.5389 0.029 Uiso 1 1 calc R . . Sc2 Sc 0.12740(3) 0.246674(18) 0.020954(16) 0.01387(7) Uani 1 1 d . . . O2 O 0.27997(13) 0.35740(7) -0.07377(7) 0.0202(2) Uani 1 1 d . D . Cl2 Cl -0.10500(15) 0.34965(8) -0.01993(8) 0.0338(3) Uiso 0.50 1 d P D 1 B2 B -0.1330(6) 0.3382(3) -0.0040(3) 0.0222(11) Uiso 0.50 1 d PD D 2 H2A H -0.0114(14) 0.3631(16) -0.0265(15) 0.024(3) Uiso 0.50 1 d PD D 2 H2B H -0.127(3) 0.2648(5) 0.0338(13) 0.024(3) Uiso 0.50 1 d PD D 2 H2C H -0.208(3) 0.3567(16) -0.0595(10) 0.024(3) Uiso 0.50 1 d PD E 2 H2D H -0.182(3) 0.3713(15) 0.0345(13) 0.024(3) Uiso 0.50 1 d PD F 2 C25 C 0.13496(18) 0.21457(10) -0.10809(9) 0.0184(3) Uani 1 1 d . D . C26 C -0.01794(18) 0.19515(10) -0.07202(9) 0.0182(3) Uani 1 1 d . D . C27 C -0.00581(18) 0.12142(10) 0.00890(9) 0.0180(3) Uani 1 1 d . D . C28 C 0.15516(18) 0.09353(10) 0.02130(9) 0.0182(3) Uani 1 1 d . D . C29 C 0.24292(18) 0.15196(10) -0.05028(10) 0.0190(3) Uani 1 1 d . D . C30 C 0.1694(2) 0.28359(12) -0.19617(10) 0.0252(3) Uani 1 1 d . . . H30A H 0.0930 0.2797 -0.2341 0.038 Uiso 1 1 calc R D . H30B H 0.2761 0.2726 -0.2134 0.038 Uiso 1 1 calc R . . H30C H 0.1617 0.3435 -0.1984 0.038 Uiso 1 1 calc R . . C31 C -0.1674(2) 0.23605(11) -0.11785(11) 0.0249(3) Uani 1 1 d . . . H31A H -0.1940 0.2052 -0.1513 0.037 Uiso 1 1 calc R D . H31B H -0.1527 0.2997 -0.1549 0.037 Uiso 1 1 calc R . . H31C H -0.2531 0.2299 -0.0772 0.037 Uiso 1 1 calc R . . C32 C -0.1409(2) 0.07494(12) 0.06693(10) 0.0247(3) Uani 1 1 d . . . H32A H -0.1409 0.0124 0.0761 0.037 Uiso 1 1 calc R D . H32B H -0.2404 0.1053 0.0418 0.037 Uiso 1 1 calc R . . H32C H -0.1293 0.0768 0.1207 0.037 Uiso 1 1 calc R . . C33 C 0.2185(2) 0.00493(11) 0.08569(11) 0.0252(3) Uani 1 1 d . . . H33A H 0.2480 -0.0339 0.0587 0.038 Uiso 1 1 calc R D . H33B H 0.1374 -0.0237 0.1292 0.038 Uiso 1 1 calc R . . H33C H 0.3114 0.0145 0.1113 0.038 Uiso 1 1 calc R . . C34 C 0.4120(2) 0.13296(12) -0.06744(12) 0.0281(4) Uani 1 1 d . . . H34A H 0.4228 0.0725 -0.0638 0.042 Uiso 1 1 calc R D . H34B H 0.4791 0.1372 -0.0259 0.042 Uiso 1 1 calc R . . H34C H 0.4441 0.1768 -0.1238 0.042 Uiso 1 1 calc R . . C35 C 0.06225(18) 0.22612(11) 0.16817(9) 0.0204(3) Uani 1 1 d . D . C36 C 0.1427(2) 0.30797(11) 0.12936(10) 0.0222(3) Uani 1 1 d . D . C37 C 0.29980(19) 0.28826(10) 0.11303(9) 0.0200(3) Uani 1 1 d . D . C38 C 0.31818(18) 0.19444(10) 0.14056(9) 0.0178(3) Uani 1 1 d . D . C39 C 0.17087(18) 0.15580(10) 0.17660(9) 0.0180(3) Uani 1 1 d . D . C40 C -0.1024(2) 0.21363(14) 0.20502(11) 0.0329(4) Uani 1 1 d . . . H40A H -0.1009 0.2092 0.2618 0.049 Uiso 1 1 calc R D . H40B H -0.1438 0.1586 0.2074 0.049 Uiso 1 1 calc R . . H40C H -0.1700 0.2650 0.1699 0.049 Uiso 1 1 calc R . . C41 C 0.0808(3) 0.39796(12) 0.11974(12) 0.0367(4) Uani 1 1 d . . . H41A H 0.1283 0.4120 0.1616 0.055 Uiso 1 1 calc R D . H41B H -0.0340 0.3967 0.1280 0.055 Uiso 1 1 calc R . . H41C H 0.1076 0.4439 0.0634 0.055 Uiso 1 1 calc R . . C42 C 0.4292(2) 0.35471(12) 0.08500(11) 0.0312(4) Uani 1 1 d . . . H42A H 0.4579 0.3666 0.1319 0.047 Uiso 1 1 calc R D . H42B H 0.3926 0.4107 0.0385 0.047 Uiso 1 1 calc R . . H42C H 0.5215 0.3301 0.0664 0.047 Uiso 1 1 calc R . . C43 C 0.47337(19) 0.14554(12) 0.14445(11) 0.0258(3) Uani 1 1 d . . . H43A H 0.5264 0.1346 0.1962 0.039 Uiso 1 1 calc R D . H43B H 0.5398 0.1820 0.0959 0.039 Uiso 1 1 calc R . . H43C H 0.4550 0.0882 0.1438 0.039 Uiso 1 1 calc R . . C44 C 0.1443(2) 0.05873(11) 0.23471(10) 0.0260(3) Uani 1 1 d . . . H44A H 0.1277 0.0516 0.2922 0.039 Uiso 1 1 calc R D . H44B H 0.2367 0.0223 0.2324 0.039 Uiso 1 1 calc R . . H44C H 0.0512 0.0391 0.2174 0.039 Uiso 1 1 calc R . . C45 C 0.2316(2) 0.45182(11) -0.11910(11) 0.0295(4) Uani 1 1 d . . . H45A H 0.2202 0.4801 -0.0804 0.035 Uiso 1 1 calc R D . H45B H 0.1298 0.4583 -0.1467 0.035 Uiso 1 1 calc R . . C46 C 0.3623(3) 0.49446(14) -0.18387(14) 0.0428(5) Uani 1 1 d . D . H46A H 0.3431 0.4902 -0.2365 0.051 Uiso 1 1 calc R . . H46B H 0.3728 0.5582 -0.1966 0.051 Uiso 1 1 calc R . . C47 C 0.5072(2) 0.43892(13) -0.14076(13) 0.0379(4) Uani 1 1 d . . . H47A H 0.5920 0.4425 -0.1819 0.045 Uiso 1 1 calc R D . H47B H 0.5479 0.4582 -0.1001 0.045 Uiso 1 1 calc R . . C48 C 0.44306(19) 0.34551(12) -0.09681(11) 0.0263(3) Uani 1 1 d . D . H48A H 0.4481 0.3163 -0.1348 0.032 Uiso 1 1 calc R . . H48B H 0.5044 0.3081 -0.0462 0.032 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 0.01264(13) 0.01465(13) 0.01300(13) -0.00558(10) 0.00061(9) -0.00073(9) O1 0.0203(5) 0.0200(5) 0.0158(5) -0.0041(4) -0.0001(4) 0.0022(4) C1 0.0193(7) 0.0205(7) 0.0162(7) -0.0098(6) 0.0006(5) -0.0017(6) C2 0.0207(7) 0.0205(7) 0.0150(7) -0.0094(6) 0.0000(5) 0.0017(6) C3 0.0161(7) 0.0240(7) 0.0143(6) -0.0094(6) 0.0019(5) -0.0011(5) C4 0.0201(7) 0.0202(7) 0.0134(6) -0.0065(6) 0.0019(5) -0.0025(6) C5 0.0186(7) 0.0204(7) 0.0143(6) -0.0076(6) -0.0012(5) 0.0001(5) C6 0.0285(9) 0.0268(8) 0.0298(8) -0.0152(7) -0.0004(7) -0.0078(7) C7 0.0323(9) 0.0231(8) 0.0271(8) -0.0132(7) -0.0049(7) 0.0081(7) C8 0.0162(7) 0.0402(10) 0.0238(8) -0.0149(7) 0.0025(6) -0.0028(7) C9 0.0337(9) 0.0246(8) 0.0209(8) -0.0051(7) 0.0048(7) -0.0080(7) C10 0.0228(8) 0.0293(8) 0.0237(8) -0.0104(7) -0.0071(6) 0.0038(6) C11 0.0342(9) 0.0221(8) 0.0203(8) -0.0122(6) 0.0039(6) 0.0036(6) C12 0.0209(8) 0.0227(8) 0.0295(8) -0.0148(7) 0.0012(6) 0.0046(6) C13 0.0232(8) 0.0161(7) 0.0215(7) -0.0093(6) -0.0034(6) 0.0016(6) C14 0.0221(8) 0.0200(7) 0.0254(8) -0.0139(6) -0.0034(6) -0.0010(6) C15 0.0305(8) 0.0220(7) 0.0225(8) -0.0143(6) -0.0080(6) 0.0052(6) C16 0.0620(14) 0.0359(10) 0.0249(9) -0.0134(8) 0.0149(9) 0.0031(9) C17 0.0215(9) 0.0463(12) 0.0590(14) -0.0240(11) 0.0026(9) 0.0087(8) C18 0.0398(10) 0.0189(8) 0.0276(9) -0.0077(7) -0.0094(7) 0.0054(7) C19 0.0248(9) 0.0343(9) 0.0453(11) -0.0244(9) 0.0015(7) -0.0089(7) C20 0.0502(12) 0.0393(11) 0.0367(10) -0.0259(9) -0.0241(9) 0.0144(9) C21 0.0293(9) 0.0246(8) 0.0203(8) 0.0001(6) 0.0008(6) 0.0009(7) C22 0.0379(10) 0.0263(9) 0.0226(8) -0.0021(7) -0.0033(7) 0.0092(7) C23 0.0280(9) 0.0374(10) 0.0206(8) -0.0094(7) -0.0054(6) 0.0099(7) C24 0.0197(8) 0.0311(8) 0.0193(7) -0.0088(7) -0.0017(6) 0.0033(6) Sc2 0.01365(13) 0.01403(13) 0.01347(13) -0.00576(10) -0.00106(9) 0.00112(9) O2 0.0211(5) 0.0162(5) 0.0200(5) -0.0052(4) 0.0001(4) 0.0000(4) C25 0.0219(7) 0.0198(7) 0.0163(7) -0.0104(6) 0.0000(5) -0.0011(6) C26 0.0200(7) 0.0196(7) 0.0164(7) -0.0090(6) -0.0026(5) -0.0007(5) C27 0.0193(7) 0.0175(7) 0.0181(7) -0.0084(6) -0.0012(5) -0.0028(5) C28 0.0212(7) 0.0161(7) 0.0198(7) -0.0101(6) -0.0024(6) 0.0006(5) C29 0.0191(7) 0.0202(7) 0.0214(7) -0.0127(6) 0.0001(6) 0.0009(6) C30 0.0297(9) 0.0300(8) 0.0153(7) -0.0094(6) 0.0021(6) -0.0046(7) C31 0.0231(8) 0.0267(8) 0.0245(8) -0.0104(7) -0.0079(6) 0.0007(6) C32 0.0227(8) 0.0280(8) 0.0212(7) -0.0084(6) 0.0010(6) -0.0078(6) C33 0.0323(9) 0.0180(7) 0.0258(8) -0.0099(6) -0.0078(7) 0.0049(6) C34 0.0215(8) 0.0304(9) 0.0352(9) -0.0179(7) 0.0040(7) 0.0028(6) C35 0.0198(7) 0.0274(8) 0.0145(7) -0.0102(6) -0.0014(5) 0.0029(6) C36 0.0301(8) 0.0215(7) 0.0177(7) -0.0113(6) -0.0051(6) 0.0054(6) C37 0.0247(8) 0.0204(7) 0.0153(7) -0.0078(6) -0.0033(6) -0.0028(6) C38 0.0176(7) 0.0208(7) 0.0147(6) -0.0073(6) -0.0030(5) 0.0001(5) C39 0.0198(7) 0.0197(7) 0.0136(6) -0.0064(6) -0.0017(5) -0.0005(6) C40 0.0221(8) 0.0495(11) 0.0260(9) -0.0166(8) 0.0034(7) 0.0036(8) C41 0.0561(13) 0.0256(9) 0.0320(9) -0.0170(8) -0.0058(9) 0.0121(8) C42 0.0396(10) 0.0292(9) 0.0239(8) -0.0095(7) -0.0041(7) -0.0138(7) C43 0.0196(8) 0.0310(9) 0.0247(8) -0.0105(7) -0.0041(6) 0.0042(6) C44 0.0331(9) 0.0222(8) 0.0194(7) -0.0058(6) -0.0002(6) -0.0052(7) C45 0.0358(10) 0.0160(7) 0.0299(9) -0.0036(7) -0.0078(7) 0.0023(7) C46 0.0428(12) 0.0295(10) 0.0364(11) 0.0047(8) -0.0057(9) -0.0117(8) C47 0.0340(10) 0.0338(10) 0.0329(10) -0.0020(8) 0.0016(8) -0.0126(8) C48 0.0199(8) 0.0280(8) 0.0271(8) -0.0088(7) 0.0040(6) -0.0035(6) _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 Cnt1 2.243 . ? Sc1 Cnt2 2.233 . ? Sc2 Cnt3 2.246 . ? Sc2 Cnt4 2.240 . ? Sc1 H1B 2.07(2) . ? Sc1 H1A 2.18(3) . ? Sc1 O1 2.2979(11) . ? Sc1 Cl1 2.4753(10) . ? Sc1 C14 2.5262(15) . ? Sc1 C12 2.5296(15) . ? Sc1 C5 2.5301(15) . ? Sc1 C3 2.5323(15) . ? Sc1 C13 2.5329(15) . ? Sc1 C4 2.5408(15) . ? Sc1 C11 2.5437(16) . ? Sc1 C15 2.5514(15) . ? Sc1 B1 2.556(4) . ? Sc1 C2 2.5662(15) . ? Sc1 C1 2.5662(15) . ? O1 C24 1.4608(19) . ? O1 C21 1.4628(19) . ? C1 C2 1.411(2) . ? C1 C5 1.420(2) . ? C1 C6 1.501(2) . ? C2 C3 1.422(2) . ? C2 C7 1.502(2) . ? C3 C4 1.422(2) . ? C3 C8 1.510(2) . ? C4 C5 1.415(2) . ? C4 C9 1.499(2) . ? C5 C10 1.506(2) . ? C11 C15 1.410(2) . ? C11 C12 1.418(2) . ? C11 C16 1.502(2) . ? C12 C13 1.410(2) . ? C12 C17 1.498(2) . ? C13 C14 1.425(2) . ? C13 C18 1.501(2) . ? C14 C15 1.414(2) . ? C14 C19 1.506(2) . ? C15 C20 1.503(2) . ? C21 C22 1.516(2) . ? C22 C23 1.522(3) . ? C23 C24 1.519(2) . ? Sc2 H2A 2.07(2) . ? Sc2 H2B 2.19(2) . ? Sc2 O2 2.2828(11) . ? Sc2 Cl2 2.4615(12) . ? Sc2 C27 2.5122(15) . ? Sc2 C35 2.5263(15) . ? Sc2 C39 2.5316(15) . ? Sc2 C38 2.5335(15) . ? Sc2 C28 2.5462(15) . ? Sc2 C26 2.5527(15) . ? Sc2 C36 2.5592(15) . ? Sc2 C29 2.5639(15) . ? Sc2 B2 2.565(5) . ? Sc2 C37 2.5693(15) . ? Sc2 C25 2.5742(15) . ? O2 C48 1.4580(19) . ? O2 C45 1.4606(19) . ? C25 C26 1.411(2) . ? C25 C29 1.422(2) . ? C25 C30 1.503(2) . ? C26 C27 1.423(2) . ? C26 C31 1.500(2) . ? C27 C28 1.417(2) . ? C27 C32 1.503(2) . ? C28 C29 1.420(2) . ? C28 C33 1.502(2) . ? C29 C34 1.504(2) . ? C35 C39 1.413(2) . ? C35 C36 1.420(2) . ? C35 C40 1.504(2) . ? C36 C37 1.409(2) . ? C36 C41 1.502(2) . ? C37 C38 1.417(2) . ? C37 C42 1.504(2) . ? C38 C39 1.427(2) . ? C38 C43 1.504(2) . ? C39 C44 1.505(2) . ? C45 C46 1.520(3) . ? C46 C47 1.517(3) . ? C47 C48 1.515(2) . ? 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 Cnt1 Sc1 Cl1 106.0 . . ? Cnt1 Sc1 B1 105.3 . . ? Cnt1 Sc1 O1 103.9 . . ? Cnt2 Sc1 Cl1 107.2 . . ? Cnt2 Sc1 B1 103.1 . . ? Cnt2 Sc1 O1 104.6 . . ? Cnt1 Sc1 Cnt2 136.5 . . ? Cnt3 Sc2 Cl2 105.8 . . ? Cnt3 Sc2 B2 105.5 . . ? Cnt3 Sc2 O2 103.1 . . ? Cnt4 Sc2 Cl2 106.2 . . ? Cnt4 Sc2 B2 102.5 . . ? Cnt4 Sc2 O2 104.1 . . ? Cnt3 Sc2 Cnt4 137.5 . . ? H1B Sc1 H1A 50.54(18) . . ? H1B Sc1 O1 121.9(2) . . ? H1A Sc1 O1 71.3(2) . . ? H1B Sc1 Cl1 34.0(2) . . ? H1A Sc1 Cl1 16.61(18) . . ? O1 Sc1 Cl1 87.93(4) . . ? H1B Sc1 C14 121.2(6) . . ? H1A Sc1 C14 137.4(7) . . ? O1 Sc1 C14 99.64(5) . . ? Cl1 Sc1 C14 135.64(4) . . ? H1B Sc1 C12 68.5(7) . . ? H1A Sc1 C12 94.8(5) . . ? O1 Sc1 C12 122.27(5) . . ? Cl1 Sc1 C12 85.05(5) . . ? C14 Sc1 C12 53.94(5) . . ? H1B Sc1 C5 73.5(5) . . ? H1A Sc1 C5 105.9(6) . . ? O1 Sc1 C5 131.10(5) . . ? Cl1 Sc1 C5 95.97(4) . . ? C14 Sc1 C5 110.24(5) . . ? C12 Sc1 C5 106.63(5) . . ? H1B Sc1 C3 123.9(6) . . ? H1A Sc1 C3 123.1(6) . . ? O1 Sc1 C3 85.66(4) . . ? Cl1 Sc1 C3 127.68(4) . . ? C14 Sc1 C3 96.57(5) . . ? C12 Sc1 C3 139.84(5) . . ? C5 Sc1 C3 53.98(5) . . ? H1B Sc1 C13 90.6(5) . . ? H1A Sc1 C13 127.0(5) . . ? O1 Sc1 C13 129.92(5) . . ? Cl1 Sc1 C13 115.48(5) . . ? C14 Sc1 C13 32.73(5) . . ? C12 Sc1 C13 32.35(5) . . ? C5 Sc1 C13 91.86(5) . . ? C3 Sc1 C13 107.99(5) . . ? H1B Sc1 C4 104.8(5) . . ? H1A Sc1 C4 134.8(7) . . ? O1 Sc1 C4 117.94(5) . . ? Cl1 Sc1 C4 127.81(4) . . ? C14 Sc1 C4 86.82(5) . . ? C12 Sc1 C4 111.08(5) . . ? C5 Sc1 C4 32.42(5) . . ? C3 Sc1 C4 32.56(5) . . ? C13 Sc1 C4 83.11(5) . . ? H1B Sc1 C11 84.4(7) . . ? H1A Sc1 C11 84.1(7) . . ? O1 Sc1 C11 89.82(5) . . ? Cl1 Sc1 C11 82.90(5) . . ? C14 Sc1 C11 53.76(5) . . ? C12 Sc1 C11 32.45(5) . . ? C5 Sc1 C11 139.07(5) . . ? C3 Sc1 C11 148.76(5) . . ? C13 Sc1 C11 53.66(5) . . ? C4 Sc1 C11 136.21(5) . . ? H1B Sc1 C15 116.2(7) . . ? H1A Sc1 C15 107.4(7) . . ? O1 Sc1 C15 77.11(5) . . ? Cl1 Sc1 C15 111.56(5) . . ? C14 Sc1 C15 32.33(5) . . ? C12 Sc1 C15 53.44(5) . . ? C5 Sc1 C15 142.23(5) . . ? C3 Sc1 C15 117.30(5) . . ? C13 Sc1 C15 53.53(5) . . ? C4 Sc1 C15 117.81(5) . . ? C11 Sc1 C15 32.14(6) . . ? H1B Sc1 B1 25.0(2) . . ? H1A Sc1 B1 25.74(14) . . ? O1 Sc1 B1 96.95(11) . . ? Cl1 Sc1 B1 9.18(10) . . ? C14 Sc1 B1 131.56(10) . . ? C12 Sc1 B1 78.79(10) . . ? C5 Sc1 B1 91.28(10) . . ? C3 Sc1 B1 129.95(9) . . ? C13 Sc1 B1 107.89(11) . . ? C4 Sc1 B1 123.67(10) . . ? C11 Sc1 B1 81.27(9) . . ? C15 Sc1 B1 111.91(9) . . ? H1B Sc1 C2 101.5(7) . . ? H1A Sc1 C2 91.0(6) . . ? O1 Sc1 C2 77.57(4) . . ? Cl1 Sc1 C2 95.71(4) . . ? C14 Sc1 C2 128.64(5) . . ? C12 Sc1 C2 160.14(5) . . ? C5 Sc1 C2 53.52(5) . . ? C3 Sc1 C2 32.38(5) . . ? C13 Sc1 C2 136.49(5) . . ? C4 Sc1 C2 53.43(5) . . ? C11 Sc1 C2 167.37(5) . . ? C15 Sc1 C2 141.69(5) . . ? B1 Sc1 C2 99.29(9) . . ? H1B Sc1 C1 72.0(7) . . ? H1A Sc1 C1 81.6(7) . . ? O1 Sc1 C1 103.26(5) . . ? Cl1 Sc1 C1 78.05(4) . . ? C14 Sc1 C1 139.85(5) . . ? C12 Sc1 C1 130.61(5) . . ? C5 Sc1 C1 32.36(5) . . ? C3 Sc1 C1 53.45(5) . . ? C13 Sc1 C1 123.88(5) . . ? C4 Sc1 C1 53.31(5) . . ? C11 Sc1 C1 156.34(6) . . ? C15 Sc1 C1 170.37(5) . . ? B1 Sc1 C1 77.67(9) . . ? C2 Sc1 C1 31.92(5) . . ? C24 O1 C21 109.08(12) . . ? C24 O1 Sc1 125.68(9) . . ? C21 O1 Sc1 125.03(9) . . ? C2 C1 C5 108.28(13) . . ? C2 C1 C6 126.05(14) . . ? C5 C1 C6 124.79(14) . . ? C2 C1 Sc1 74.04(8) . . ? C5 C1 Sc1 72.42(8) . . ? C6 C1 Sc1 127.85(11) . . ? C1 C2 C3 108.06(13) . . ? C1 C2 C7 124.14(14) . . ? C3 C2 C7 127.37(14) . . ? C1 C2 Sc1 74.04(8) . . ? C3 C2 Sc1 72.50(8) . . ? C7 C2 Sc1 125.19(10) . . ? C2 C3 C4 107.68(13) . . ? C2 C3 C8 126.96(14) . . ? C4 C3 C8 123.45(14) . . ? C2 C3 Sc1 75.12(8) . . ? C4 C3 Sc1 74.05(8) . . ? C8 C3 Sc1 129.04(10) . . ? C5 C4 C3 108.12(13) . . ? C5 C4 C9 125.96(14) . . ? C3 C4 C9 123.53(14) . . ? C5 C4 Sc1 73.37(8) . . ? C3 C4 Sc1 73.39(8) . . ? C9 C4 Sc1 132.96(11) . . ? C4 C5 C1 107.80(13) . . ? C4 C5 C10 127.18(14) . . ? C1 C5 C10 124.59(14) . . ? C4 C5 Sc1 74.21(8) . . ? C1 C5 Sc1 75.22(8) . . ? C10 C5 Sc1 122.38(10) . . ? C15 C11 C12 107.78(14) . . ? C15 C11 C16 125.51(17) . . ? C12 C11 C16 125.92(17) . . ? C15 C11 Sc1 74.23(9) . . ? C12 C11 Sc1 73.23(9) . . ? C16 C11 Sc1 126.23(12) . . ? C13 C12 C11 108.24(14) . . ? C13 C12 C17 124.46(16) . . ? C11 C12 C17 126.76(17) . . ? C13 C12 Sc1 73.95(9) . . ? C11 C12 Sc1 74.33(9) . . ? C17 C12 Sc1 124.34(13) . . ? C12 C13 C14 107.91(14) . . ? C12 C13 C18 123.56(15) . . ? C14 C13 C18 126.96(15) . . ? C12 C13 Sc1 73.70(9) . . ? C14 C13 Sc1 73.38(9) . . ? C18 C13 Sc1 129.94(11) . . ? C15 C14 C13 107.51(14) . . ? C15 C14 C19 124.59(15) . . ? C13 C14 C19 126.98(15) . . ? C15 C14 Sc1 74.82(9) . . ? C13 C14 Sc1 73.90(9) . . ? C19 C14 Sc1 125.68(11) . . ? C11 C15 C14 108.54(14) . . ? C11 C15 C20 124.90(17) . . ? C14 C15 C20 125.68(17) . . ? C11 C15 Sc1 73.63(9) . . ? C14 C15 Sc1 72.85(9) . . ? C20 C15 Sc1 127.99(11) . . ? O1 C21 C22 105.51(14) . . ? C21 C22 C23 102.88(14) . . ? C24 C23 C22 102.12(14) . . ? O1 C24 C23 105.88(13) . . ? H2A Sc2 H2B 50.52(18) . . ? H2A Sc2 O2 73.0(3) . . ? H2B Sc2 O2 122.5(2) . . ? H2A Sc2 Cl2 18.5(3) . . ? H2B Sc2 Cl2 32.5(2) . . ? O2 Sc2 Cl2 90.16(4) . . ? H2A Sc2 C27 111.1(5) . . ? H2B Sc2 C27 71.6(5) . . ? O2 Sc2 C27 130.54(5) . . ? Cl2 Sc2 C27 94.84(5) . . ? H2A Sc2 C35 89.8(7) . . ? H2B Sc2 C35 71.0(6) . . ? O2 Sc2 C35 124.39(5) . . ? Cl2 Sc2 C35 85.47(5) . . ? C27 Sc2 C35 105.06(5) . . ? H2A Sc2 C39 122.2(7) . . ? H2B Sc2 C39 95.1(5) . . ? O2 Sc2 C39 127.57(5) . . ? Cl2 Sc2 C39 116.81(5) . . ? C27 Sc2 C39 93.21(5) . . ? C35 Sc2 C39 32.46(5) . . ? H2A Sc2 C38 127.7(7) . . ? H2B Sc2 C38 124.6(6) . . ? O2 Sc2 C38 96.07(5) . . ? Cl2 Sc2 C38 134.24(5) . . ? C27 Sc2 C38 113.95(5) . . ? C35 Sc2 C38 54.01(5) . . ? C39 Sc2 C38 32.72(5) . . ? H2A Sc2 C28 141.3(6) . . ? H2B Sc2 C28 103.2(4) . . ? O2 Sc2 C28 117.10(5) . . ? Cl2 Sc2 C28 126.92(5) . . ? C27 Sc2 C28 32.53(5) . . ? C35 Sc2 C28 109.15(5) . . ? C39 Sc2 C28 82.89(5) . . ? C38 Sc2 C28 89.78(5) . . ? H2A Sc2 C26 88.4(6) . . ? H2B Sc2 C26 69.7(6) . . ? O2 Sc2 C26 102.57(4) . . ? Cl2 Sc2 C26 77.68(4) . . ? C27 Sc2 C26 32.61(5) . . ? C35 Sc2 C26 130.03(5) . . ? C39 Sc2 C26 125.69(5) . . ? C38 Sc2 C26 143.15(5) . . ? C28 Sc2 C26 53.44(5) . . ? H2A Sc2 C36 75.5(7) . . ? H2B Sc2 C36 84.3(6) . . ? O2 Sc2 C36 92.15(5) . . ? Cl2 Sc2 C36 81.04(5) . . ? C27 Sc2 C36 137.26(5) . . ? C35 Sc2 C36 32.42(5) . . ? C39 Sc2 C36 53.52(5) . . ? C38 Sc2 C36 53.52(5) . . ? C28 Sc2 C36 136.38(5) . . ? C26 Sc2 C36 154.02(5) . . ? H2A Sc2 C29 130.4(7) . . ? H2B Sc2 C29 121.4(6) . . ? O2 Sc2 C29 85.14(5) . . ? Cl2 Sc2 C29 127.86(5) . . ? C27 Sc2 C29 53.79(5) . . ? C35 Sc2 C29 137.77(5) . . ? C39 Sc2 C29 106.54(5) . . ? C38 Sc2 C29 97.87(5) . . ? C28 Sc2 C29 32.27(5) . . ? C26 Sc2 C29 53.21(5) . . ? C36 Sc2 C29 150.89(5) . . ? H2A Sc2 B2 25.2(2) . . ? H2B Sc2 B2 25.30(15) . . ? O2 Sc2 B2 97.65(12) . . ? Cl2 Sc2 B2 7.68(12) . . ? C27 Sc2 B2 91.22(11) . . ? C35 Sc2 B2 79.85(12) . . ? C39 Sc2 B2 110.38(12) . . ? C38 Sc2 B2 131.02(11) . . ? C28 Sc2 B2 123.72(11) . . ? C26 Sc2 B2 77.78(11) . . ? C36 Sc2 B2 79.14(11) . . ? C29 Sc2 B2 129.96(11) . . ? H2A Sc2 C37 97.1(6) . . ? H2B Sc2 C37 116.2(6) . . ? O2 Sc2 C37 76.28(4) . . ? Cl2 Sc2 C37 108.41(5) . . ? C27 Sc2 C37 145.17(5) . . ? C35 Sc2 C37 53.38(5) . . ? C39 Sc2 C37 53.42(5) . . ? C38 Sc2 C37 32.25(5) . . ? C28 Sc2 C37 121.39(5) . . ? C26 Sc2 C37 173.72(5) . . ? C36 Sc2 C37 31.88(5) . . ? C29 Sc2 C37 120.53(5) . . ? B2 Sc2 C37 108.46(11) . . ? H2A Sc2 C25 98.6(7) . . ? H2B Sc2 C25 99.5(7) . . ? O2 Sc2 C25 76.86(4) . . ? Cl2 Sc2 C25 96.39(5) . . ? C27 Sc2 C25 53.68(5) . . ? C35 Sc2 C25 158.72(5) . . ? C39 Sc2 C25 135.89(5) . . ? C38 Sc2 C25 129.21(5) . . ? C28 Sc2 C25 53.31(5) . . ? C26 Sc2 C25 31.94(5) . . ? C36 Sc2 C25 168.75(5) . . ? C29 Sc2 C25 32.13(5) . . ? B2 Sc2 C25 99.70(11) . . ? C37 Sc2 C25 143.15(5) . . ? C48 O2 C45 109.10(12) . . ? C48 O2 Sc2 125.34(9) . . ? C45 O2 Sc2 125.53(10) . . ? C26 C25 C29 107.96(13) . . ? C26 C25 C30 124.12(14) . . ? C29 C25 C30 127.61(14) . . ? C26 C25 Sc2 73.19(8) . . ? C29 C25 Sc2 73.53(8) . . ? C30 C25 Sc2 124.05(10) . . ? C25 C26 C27 108.33(13) . . ? C25 C26 C31 124.65(14) . . ? C27 C26 C31 126.31(14) . . ? C25 C26 Sc2 74.87(8) . . ? C27 C26 Sc2 72.13(8) . . ? C31 C26 Sc2 126.55(11) . . ? C28 C27 C26 107.69(13) . . ? C28 C27 C32 125.83(14) . . ? C26 C27 C32 126.16(14) . . ? C28 C27 Sc2 75.06(8) . . ? C26 C27 Sc2 75.26(8) . . ? C32 C27 Sc2 120.69(10) . . ? C27 C28 C29 108.11(13) . . ? C27 C28 C33 126.15(14) . . ? C29 C28 C33 123.82(14) . . ? C27 C28 Sc2 72.42(8) . . ? C29 C28 Sc2 74.55(8) . . ? C33 C28 Sc2 131.37(10) . . ? C28 C29 C25 107.86(13) . . ? C28 C29 C34 123.18(14) . . ? C25 C29 C34 127.25(14) . . ? C28 C29 Sc2 73.18(8) . . ? C25 C29 Sc2 74.33(8) . . ? C34 C29 Sc2 129.96(11) . . ? C39 C35 C36 107.99(14) . . ? C39 C35 C40 124.97(15) . . ? C36 C35 C40 126.53(15) . . ? C39 C35 Sc2 73.98(8) . . ? C36 C35 Sc2 75.07(9) . . ? C40 C35 Sc2 123.26(11) . . ? C37 C36 C35 108.05(14) . . ? C37 C36 C41 124.95(16) . . ? C35 C36 C41 126.32(16) . . ? C37 C36 Sc2 74.45(9) . . ? C35 C36 Sc2 72.52(9) . . ? C41 C36 Sc2 126.25(11) . . ? C36 C37 C38 108.47(14) . . ? C36 C37 C42 124.22(15) . . ? C38 C37 C42 126.54(15) . . ? C36 C37 Sc2 73.66(9) . . ? C38 C37 Sc2 72.48(8) . . ? C42 C37 Sc2 127.74(11) . . ? C37 C38 C39 107.46(13) . . ? C37 C38 C43 124.60(14) . . ? C39 C38 C43 127.07(14) . . ? C37 C38 Sc2 75.27(8) . . ? C39 C38 Sc2 73.57(8) . . ? C43 C38 Sc2 125.30(10) . . ? C35 C39 C38 107.99(13) . . ? C35 C39 C44 123.51(14) . . ? C38 C39 C44 126.40(14) . . ? C35 C39 Sc2 73.57(8) . . ? C38 C39 Sc2 73.71(8) . . ? C44 C39 Sc2 131.53(10) . . ? O2 C45 C46 105.25(15) . . ? C47 C46 C45 102.78(15) . . ? C48 C47 C46 101.89(15) . . ? O2 C48 C47 105.69(14) . . ? _diffrn_measured_fraction_theta_max 0.910 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.499 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.056 _iucr_refine_instructions_details ; TITL sd3 in P-1 CELL 0.71073 8.4949 16.6454 17.7827 63.7179 87.6483 87.2937 ZERR 4.00 0.0004 0.0008 0.0008 0.0005 0.0005 0.0006 LATT 1 SFAC C H B O CL SC UNIT 96 160 2 4 2 4 TEMP -120.000 SIZE 0.21 0.30 0.36 rem Selvan Demir CCD2 25s rem APEX2 2.2-0, SAINT 7.46a, SADABS 2008/1, SHELXTL 2008/4 CONN 15 SC1 SC2 BIND SC1 H1A SC1 H1B SC2 H2A SC2 H2B L.S. 12 ACTA 51 dfix 1.114 0.005 B1 H1A B1 H1B B1 H1C B1 H1D dfix 1.815 0.005 H1A H1B H1A H1C H1A H1D H1B H1C H1B H1D H1C H1D dfix 1.114 0.005 B2 H2A B2 H2B B2 H2C B2 H2D dfix 1.815 0.005 H2A H2B H2A H2C H2A H2D H2B H2C H2B H2D H2C H2D eadp H1a H1b H1c H1d H2a H2b H2c H2d WGHT 0.051800 1.906300 FVAR 0.12532 SC1 6 0.629241 0.748187 0.485628 11.00000 0.01264 0.01465 = 0.01300 -0.00558 0.00061 -0.00073 part 1 CL1 5 0.406133 0.648551 0.552880 10.50000 0.02649 part 2 B1 3 0.370932 0.666935 0.540502 10.50000 0.01649 H1A 2 0.486977 0.634729 0.566994 10.50000 0.02404 H1B 2 0.390206 0.731051 0.483937 10.50000 0.02404 H1C 2 0.301667 0.680057 0.588629 10.50000 0.02404 H1D 2 0.305960 0.621049 0.523693 10.50000 0.02404 part 0 O1 4 0.790288 0.640980 0.582962 11.00000 0.02032 0.01996 = 0.01582 -0.00410 -0.00008 0.00224 C1 1 0.584482 0.684206 0.381074 11.00000 0.01932 0.02050 = 0.01617 -0.00981 0.00060 -0.00166 C2 1 0.742382 0.661368 0.406017 11.00000 0.02070 0.02051 = 0.01501 -0.00935 0.00004 0.00171 C3 1 0.825980 0.742049 0.377238 11.00000 0.01611 0.02397 = 0.01425 -0.00940 0.00190 -0.00111 C4 1 0.718849 0.814558 0.332553 11.00000 0.02005 0.02017 = 0.01344 -0.00652 0.00190 -0.00248 C5 1 0.568735 0.779048 0.336961 11.00000 0.01863 0.02043 = 0.01425 -0.00763 -0.00116 0.00008 C6 1 0.461448 0.620253 0.385774 11.00000 0.02847 0.02677 = 0.02976 -0.01522 -0.00038 -0.00783 AFIX 137 H6A 2 0.462621 0.614810 0.333089 11.00000 -1.50000 H6B 2 0.357390 0.642841 0.394942 11.00000 -1.50000 H6C 2 0.483980 0.561342 0.432361 11.00000 -1.50000 AFIX 0 C7 1 0.809523 0.567073 0.446077 11.00000 0.03230 0.02312 = 0.02707 -0.01325 -0.00491 0.00810 AFIX 137 H7A 2 0.764575 0.532322 0.420305 11.00000 -1.50000 H7B 2 0.783502 0.539509 0.506271 11.00000 -1.50000 H7C 2 0.924311 0.567849 0.437797 11.00000 -1.50000 AFIX 0 C8 1 1.002554 0.750969 0.372609 11.00000 0.01621 0.04020 = 0.02377 -0.01490 0.00249 -0.00275 AFIX 137 H8A 2 1.036556 0.785689 0.314033 11.00000 -1.50000 H8B 2 1.053983 0.691241 0.395134 11.00000 -1.50000 H8C 2 1.031754 0.781766 0.405654 11.00000 -1.50000 AFIX 0 C9 1 0.769775 0.906125 0.271486 11.00000 0.03369 0.02465 = 0.02090 -0.00509 0.00479 -0.00799 AFIX 137 H9A 2 0.829540 0.902173 0.224852 11.00000 -1.50000 H9B 2 0.836421 0.930269 0.299831 11.00000 -1.50000 H9C 2 0.676653 0.945791 0.249857 11.00000 -1.50000 AFIX 0 C10 1 0.421401 0.829594 0.293924 11.00000 0.02282 0.02927 = 0.02372 -0.01040 -0.00711 0.00380 AFIX 137 H10A 2 0.377200 0.799960 0.263034 11.00000 -1.50000 H10B 2 0.447138 0.891193 0.254767 11.00000 -1.50000 H10C 2 0.344010 0.830513 0.335973 11.00000 -1.50000 AFIX 0 C11 1 0.551089 0.808331 0.591246 11.00000 0.03422 0.02210 = 0.02026 -0.01222 0.00390 0.00360 C12 1 0.468135 0.861950 0.517009 11.00000 0.02086 0.02266 = 0.02948 -0.01477 0.00122 0.00464 C13 1 0.578662 0.911196 0.453724 11.00000 0.02325 0.01607 = 0.02153 -0.00927 -0.00337 0.00160 C14 1 0.731836 0.886849 0.488347 11.00000 0.02210 0.02004 = 0.02543 -0.01385 -0.00340 -0.00103 C15 1 0.712990 0.824672 0.573529 11.00000 0.03053 0.02197 = 0.02245 -0.01429 -0.00803 0.00525 C16 1 0.478503 0.756074 0.676838 11.00000 0.06198 0.03587 = 0.02489 -0.01341 0.01486 0.00311 AFIX 137 H16A 2 0.431729 0.797645 0.697564 11.00000 -1.50000 H16B 2 0.559939 0.718100 0.715288 11.00000 -1.50000 H16C 2 0.396468 0.718370 0.673524 11.00000 -1.50000 AFIX 0 C17 1 0.292958 0.875504 0.508620 11.00000 0.02150 0.04632 = 0.05898 -0.02398 0.00263 0.00869 AFIX 137 H17A 2 0.260189 0.931160 0.511843 11.00000 -1.50000 H17B 2 0.241080 0.824869 0.554070 11.00000 -1.50000 H17C 2 0.263013 0.879348 0.454459 11.00000 -1.50000 AFIX 0 C18 1 0.534548 0.990021 0.372989 11.00000 0.03981 0.01893 = 0.02762 -0.00768 -0.00944 0.00537 AFIX 137 H18A 2 0.471499 1.033845 0.385222 11.00000 -1.50000 H18B 2 0.472924 0.969800 0.339548 11.00000 -1.50000 H18C 2 0.630419 1.017886 0.341481 11.00000 -1.50000 AFIX 0 C19 1 0.884158 0.930806 0.448354 11.00000 0.02479 0.03425 = 0.04531 -0.02436 0.00151 -0.00893 AFIX 137 H19A 2 0.940511 0.944246 0.488227 11.00000 -1.50000 H19B 2 0.861485 0.986559 0.398064 11.00000 -1.50000 H19C 2 0.949588 0.890213 0.432750 11.00000 -1.50000 AFIX 0 C20 1 0.838983 0.794183 0.638229 11.00000 0.05020 0.03931 = 0.03665 -0.02587 -0.02410 0.01441 AFIX 137 H20A 2 0.831992 0.831091 0.668600 11.00000 -1.50000 H20B 2 0.942816 0.800325 0.610458 11.00000 -1.50000 H20C 2 0.824284 0.731255 0.677810 11.00000 -1.50000 AFIX 0 C21 1 0.736369 0.569002 0.662371 11.00000 0.02930 0.02460 = 0.02030 0.00013 0.00084 0.00087 AFIX 23 H21A 2 0.654018 0.534684 0.652686 11.00000 -1.20000 H21B 2 0.692596 0.593731 0.700521 11.00000 -1.20000 AFIX 0 C22 1 0.881242 0.509643 0.699384 11.00000 0.03791 0.02628 = 0.02259 -0.00213 -0.00334 0.00925 AFIX 23 H22A 2 0.895371 0.463070 0.679127 11.00000 -1.20000 H22B 2 0.874570 0.480291 0.761453 11.00000 -1.20000 AFIX 0 C23 1 1.014323 0.575548 0.667430 11.00000 0.02804 0.03743 = 0.02057 -0.00936 -0.00544 0.00988 AFIX 23 H23A 2 1.022961 0.608010 0.702105 11.00000 -1.20000 H23B 2 1.116604 0.544859 0.666559 11.00000 -1.20000 AFIX 0 C24 1 0.962458 0.638349 0.579277 11.00000 0.01969 0.03106 = 0.01932 -0.00879 -0.00167 0.00331 AFIX 23 H24A 2 1.003143 0.698979 0.561651 11.00000 -1.20000 H24B 2 1.001911 0.615586 0.538917 11.00000 -1.20000 AFIX 0 SC2 6 0.127397 0.246674 0.020954 11.00000 0.01365 0.01403 = 0.01347 -0.00576 -0.00106 0.00112 O2 4 0.279969 0.357395 -0.073769 11.00000 0.02109 0.01624 = 0.01999 -0.00516 0.00015 -0.00002 PART 1 CL2 5 -0.105002 0.349652 -0.019927 10.50000 0.03380 PART 2 B2 3 -0.133045 0.338237 -0.004039 10.50000 0.02219 H2A 2 -0.011434 0.363091 -0.026495 10.50000 0.02404 H2B 2 -0.127146 0.264769 0.033793 10.50000 0.02404 H2C 2 -0.208036 0.356690 -0.059469 10.50000 0.02404 H2D 2 -0.182335 0.371335 0.034541 10.50000 0.02404 PART 0 C25 1 0.134957 0.214566 -0.108093 11.00000 0.02187 0.01981 = 0.01631 -0.01042 0.00001 -0.00108 C26 1 -0.017941 0.195151 -0.072018 11.00000 0.02000 0.01960 = 0.01641 -0.00898 -0.00256 -0.00070 C27 1 -0.005809 0.121425 0.008902 11.00000 0.01926 0.01750 = 0.01809 -0.00843 -0.00116 -0.00283 C28 1 0.155160 0.093528 0.021305 11.00000 0.02118 0.01606 = 0.01975 -0.01011 -0.00237 0.00056 C29 1 0.242916 0.151963 -0.050284 11.00000 0.01915 0.02021 = 0.02137 -0.01272 0.00012 0.00088 C30 1 0.169422 0.283586 -0.196166 11.00000 0.02968 0.03003 = 0.01528 -0.00935 0.00210 -0.00460 AFIX 137 H30A 2 0.092959 0.279659 -0.234106 11.00000 -1.50000 H30B 2 0.276108 0.272573 -0.213420 11.00000 -1.50000 H30C 2 0.161670 0.343529 -0.198397 11.00000 -1.50000 AFIX 0 C31 1 -0.167373 0.236051 -0.117847 11.00000 0.02309 0.02673 = 0.02446 -0.01040 -0.00795 0.00074 AFIX 137 H31A 2 -0.193961 0.205230 -0.151302 11.00000 -1.50000 H31B 2 -0.152695 0.299719 -0.154932 11.00000 -1.50000 H31C 2 -0.253070 0.229918 -0.077240 11.00000 -1.50000 AFIX 0 C32 1 -0.140858 0.074942 0.066927 11.00000 0.02273 0.02801 = 0.02120 -0.00840 0.00100 -0.00776 AFIX 137 H32A 2 -0.140899 0.012399 0.076065 11.00000 -1.50000 H32B 2 -0.240393 0.105294 0.041821 11.00000 -1.50000 H32C 2 -0.129334 0.076825 0.120727 11.00000 -1.50000 AFIX 0 C33 1 0.218476 0.004925 0.085690 11.00000 0.03226 0.01797 = 0.02578 -0.00989 -0.00775 0.00486 AFIX 137 H33A 2 0.247991 -0.033862 0.058659 11.00000 -1.50000 H33B 2 0.137354 -0.023652 0.129164 11.00000 -1.50000 H33C 2 0.311399 0.014473 0.111259 11.00000 -1.50000 AFIX 0 C34 1 0.411954 0.132962 -0.067444 11.00000 0.02155 0.03040 = 0.03521 -0.01788 0.00402 0.00282 AFIX 137 H34A 2 0.422833 0.072465 -0.063780 11.00000 -1.50000 H34B 2 0.479121 0.137217 -0.025925 11.00000 -1.50000 H34C 2 0.444059 0.176822 -0.123811 11.00000 -1.50000 AFIX 0 C35 1 0.062250 0.226116 0.168166 11.00000 0.01984 0.02742 = 0.01454 -0.01017 -0.00137 0.00286 C36 1 0.142689 0.307968 0.129365 11.00000 0.03009 0.02151 = 0.01767 -0.01131 -0.00508 0.00536 C37 1 0.299797 0.288259 0.113033 11.00000 0.02467 0.02039 = 0.01528 -0.00780 -0.00331 -0.00283 C38 1 0.318183 0.194438 0.140558 11.00000 0.01757 0.02084 = 0.01468 -0.00733 -0.00302 0.00012 C39 1 0.170869 0.155795 0.176601 11.00000 0.01977 0.01973 = 0.01357 -0.00637 -0.00169 -0.00050 C40 1 -0.102438 0.213635 0.205024 11.00000 0.02210 0.04949 = 0.02605 -0.01657 0.00335 0.00361 AFIX 137 H40A 2 -0.100863 0.209217 0.261805 11.00000 -1.50000 H40B 2 -0.143764 0.158568 0.207375 11.00000 -1.50000 H40C 2 -0.170007 0.264986 0.169909 11.00000 -1.50000 AFIX 0 C41 1 0.080761 0.397959 0.119739 11.00000 0.05614 0.02559 = 0.03203 -0.01697 -0.00578 0.01205 AFIX 137 H41A 2 0.128292 0.412012 0.161624 11.00000 -1.50000 H41B 2 -0.034042 0.396712 0.127951 11.00000 -1.50000 H41C 2 0.107627 0.443872 0.063362 11.00000 -1.50000 AFIX 0 C42 1 0.429225 0.354711 0.085003 11.00000 0.03956 0.02920 = 0.02388 -0.00948 -0.00413 -0.01378 AFIX 137 H42A 2 0.457881 0.366607 0.131870 11.00000 -1.50000 H42B 2 0.392595 0.410697 0.038499 11.00000 -1.50000 H42C 2 0.521527 0.330126 0.066377 11.00000 -1.50000 AFIX 0 C43 1 0.473372 0.145542 0.144448 11.00000 0.01955 0.03095 = 0.02469 -0.01051 -0.00406 0.00423 AFIX 137 H43A 2 0.526386 0.134561 0.196199 11.00000 -1.50000 H43B 2 0.539843 0.182009 0.095924 11.00000 -1.50000 H43C 2 0.455019 0.088191 0.143755 11.00000 -1.50000 AFIX 0 C44 1 0.144298 0.058734 0.234712 11.00000 0.03313 0.02224 = 0.01938 -0.00580 -0.00017 -0.00522 AFIX 137 H44A 2 0.127702 0.051559 0.292187 11.00000 -1.50000 H44B 2 0.236733 0.022320 0.232374 11.00000 -1.50000 H44C 2 0.051160 0.039133 0.217409 11.00000 -1.50000 AFIX 0 C45 1 0.231582 0.451823 -0.119097 11.00000 0.03580 0.01603 = 0.02993 -0.00363 -0.00784 0.00230 AFIX 23 H45A 2 0.220237 0.480096 -0.080440 11.00000 -1.20000 H45B 2 0.129803 0.458292 -0.146747 11.00000 -1.20000 AFIX 0 C46 1 0.362305 0.494455 -0.183873 11.00000 0.04275 0.02947 = 0.03643 0.00472 -0.00574 -0.01172 AFIX 23 H46A 2 0.343083 0.490178 -0.236498 11.00000 -1.20000 H46B 2 0.372760 0.558219 -0.196606 11.00000 -1.20000 AFIX 0 C47 1 0.507232 0.438920 -0.140760 11.00000 0.03403 0.03380 = 0.03286 -0.00205 0.00161 -0.01256 AFIX 23 H47A 2 0.591970 0.442475 -0.181931 11.00000 -1.20000 H47B 2 0.547945 0.458152 -0.100124 11.00000 -1.20000 AFIX 0 C48 1 0.443055 0.345507 -0.096812 11.00000 0.01993 0.02797 = 0.02710 -0.00882 0.00403 -0.00348 AFIX 23 H48A 2 0.448070 0.316294 -0.134765 11.00000 -1.20000 H48B 2 0.504396 0.308050 -0.046246 11.00000 -1.20000 part 0 HKLF 4 REM sd3 in P-1 REM R1 = 0.0399 for 9494 Fo > 4sig(Fo) and 0.0430 for all 10304 data REM 530 parameters refined using 20 restraints END WGHT 0.0518 1.9055 REM Highest difference peak 0.499, deepest hole -1.237, 1-sigma level 0.056 Q1 1 0.3806 0.6733 0.5695 11.00000 0.05 0.50 Q2 1 0.3819 0.6514 0.5225 11.00000 0.05 0.44 Q3 1 0.6640 0.6701 0.3918 11.00000 0.05 0.42 Q4 1 0.3233 0.2418 0.1266 11.00000 0.05 0.40 Q5 1 0.6593 0.9059 0.4688 11.00000 0.05 0.40 Q6 1 0.6416 0.8009 0.3286 11.00000 0.05 0.39 Q7 1 0.5736 0.7290 0.3600 11.00000 0.05 0.39 Q8 1 0.7848 0.7812 0.3487 11.00000 0.05 0.38 Q9 1 0.7990 0.6981 0.3917 11.00000 0.05 0.37 Q10 1 -0.0206 0.1522 -0.0332 11.00000 0.05 0.36 Q11 1 0.2529 0.1715 0.1671 11.00000 0.05 0.36 Q12 1 0.5197 0.8939 0.4863 11.00000 0.05 0.35 Q13 1 0.4962 0.8320 0.5557 11.00000 0.05 0.35 Q14 1 0.7234 0.8635 0.5322 11.00000 0.05 0.34 Q15 1 0.1233 0.1893 0.1786 11.00000 0.05 0.34 Q16 1 0.8076 0.5370 0.6813 11.00000 0.05 0.33 Q17 1 0.0501 0.2053 -0.0989 11.00000 0.05 0.33 Q18 1 0.4866 0.6969 0.6977 11.00000 0.05 0.33 Q19 1 0.0754 0.1020 0.0171 11.00000 0.05 0.32 Q20 1 0.9060 0.7464 0.3708 11.00000 0.05 0.32 ; #===END data_sd5 _database_code_depnum_ccdc_archive 'CCDC 860322' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H30 B Sc' _chemical_formula_weight 302.19 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.5375(5) _cell_length_b 11.2389(4) _cell_length_c 12.6035(5) _cell_angle_alpha 90.00 _cell_angle_beta 102.9693(4) _cell_angle_gamma 90.00 _cell_volume 1730.63(12) _cell_formula_units_Z 4 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 9902 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 28.28 _exptl_crystal_description irregular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.27 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 0.414 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8652 _exptl_absorpt_correction_T_max 0.8964 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II CCD' _diffrn_measurement_method 'phi and omega' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 19981 _diffrn_reflns_av_R_equivalents 0.0178 _diffrn_reflns_av_sigmaI/netI 0.0124 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 28.30 _reflns_number_total 4209 _reflns_number_gt 3940 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART APEX2' _computing_cell_refinement 'Bruker SMART APEX2/SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0475P)^2^+0.5450P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4209 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0290 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0765 _refine_ls_wR_factor_gt 0.0745 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.775450(13) 0.806594(15) 0.028412(13) 0.01203(7) Uani 1 1 d . . . B1 B 0.91183(9) 0.87914(11) 0.19690(9) 0.0200(2) Uani 1 1 d . . . H1 H 0.8559(13) 0.7941(13) 0.1902(12) 0.030(4) Uiso 1 1 d . . . H2 H 0.8858(12) 0.9255(14) 0.1108(12) 0.032(4) Uiso 1 1 d . . . H3 H 0.8941(12) 0.9390(14) 0.2592(13) 0.035(4) Uiso 1 1 d . . . H4 H 0.9968(13) 0.8503(14) 0.2142(13) 0.033(4) Uiso 1 1 d . . . C1 C 0.64080(7) 0.96297(9) -0.03930(8) 0.01535(18) Uani 1 1 d . . . C2 C 0.65689(7) 0.96653(8) 0.07610(8) 0.01485(18) Uani 1 1 d . . . C3 C 0.61942(7) 0.85659(8) 0.11092(8) 0.01478(18) Uani 1 1 d . . . C4 C 0.57935(7) 0.78523(9) 0.01708(8) 0.01530(18) Uani 1 1 d . . . C5 C 0.59262(7) 0.85164(9) -0.07509(8) 0.01548(18) Uani 1 1 d . . . C6 C 0.66602(9) 1.06209(9) -0.10990(9) 0.0207(2) Uani 1 1 d . . . C7 C 0.69492(8) 1.07353(9) 0.14534(9) 0.01872(19) Uani 1 1 d . . . C8 C 0.61720(9) 0.82338(10) 0.22601(8) 0.0189(2) Uani 1 1 d . . . C9 C 0.52127(9) 0.66787(10) 0.01369(9) 0.0206(2) Uani 1 1 d . . . C10 C 0.80725(8) 0.60415(8) -0.03164(8) 0.01574(18) Uani 1 1 d . . . C11 C 0.91229(8) 0.64914(8) 0.02012(8) 0.01483(18) Uani 1 1 d . . . C12 C 0.93663(8) 0.74640(8) -0.04303(8) 0.01573(18) Uani 1 1 d . . . C13 C 0.84643(8) 0.76216(9) -0.13330(8) 0.01681(19) Uani 1 1 d . . . C14 C 0.76774(8) 0.67366(9) -0.12620(8) 0.01674(19) Uani 1 1 d . . . C15 C 0.75310(9) 0.49614(9) 0.00291(9) 0.0221(2) Uani 1 1 d . . . C16 C 0.98735(9) 0.59512(9) 0.11803(8) 0.0194(2) Uani 1 1 d . . . C17 C 1.04256(9) 0.81393(10) -0.02305(10) 0.0218(2) Uani 1 1 d . . . C18 C 0.83900(10) 0.85143(10) -0.22402(9) 0.0241(2) Uani 1 1 d . . . H5A H 0.5691(12) 0.8261(13) -0.1502(12) 0.026(4) Uiso 1 1 d . . . H6A H 0.7431(14) 1.0856(15) -0.0884(13) 0.037(4) Uiso 1 1 d . . . H6B H 0.6234(13) 1.1329(15) -0.1002(13) 0.036(4) Uiso 1 1 d . . . H6C H 0.6505(12) 1.0397(13) -0.1854(13) 0.033(4) Uiso 1 1 d . . . H7A H 0.7255(13) 1.0515(14) 0.2205(13) 0.033(4) Uiso 1 1 d . . . H7B H 0.7478(13) 1.1172(14) 0.1205(12) 0.032(4) Uiso 1 1 d . . . H7C H 0.6360(14) 1.1271(16) 0.1441(13) 0.041(4) Uiso 1 1 d . . . H8A H 0.6826(12) 0.8486(13) 0.2766(12) 0.028(4) Uiso 1 1 d . . . H8B H 0.6095(12) 0.7409(15) 0.2332(12) 0.029(4) Uiso 1 1 d . . . H8C H 0.5552(13) 0.8568(14) 0.2474(13) 0.033(4) Uiso 1 1 d . . . H9A H 0.5218(12) 0.6245(13) -0.0530(12) 0.027(3) Uiso 1 1 d . . . H9B H 0.5555(12) 0.6154(14) 0.0730(12) 0.030(4) Uiso 1 1 d . . . H9C H 0.4469(14) 0.6822(13) 0.0160(13) 0.034(4) Uiso 1 1 d . . . H14A H 0.7009(12) 0.6628(12) -0.1758(11) 0.021(3) Uiso 1 1 d . . . H15A H 0.7407(12) 0.5020(14) 0.0764(13) 0.034(4) Uiso 1 1 d . . . H15B H 0.6818(13) 0.4846(14) -0.0457(13) 0.035(4) Uiso 1 1 d . . . H15C H 0.7998(13) 0.4259(15) 0.0008(13) 0.034(4) Uiso 1 1 d . . . H16A H 0.9501(12) 0.5739(14) 0.1756(13) 0.035(4) Uiso 1 1 d . . . H16B H 1.0440(13) 0.6480(15) 0.1497(13) 0.035(4) Uiso 1 1 d . . . H16C H 1.0183(13) 0.5223(15) 0.0999(13) 0.037(4) Uiso 1 1 d . . . H17A H 1.0694(15) 0.8242(15) 0.0508(16) 0.043(5) Uiso 1 1 d . . . H17B H 1.0961(13) 0.7714(15) -0.0468(13) 0.036(4) Uiso 1 1 d . . . H17C H 1.0337(14) 0.8886(16) -0.0568(14) 0.043(4) Uiso 1 1 d . . . H18A H 0.7655(14) 0.8610(14) -0.2645(14) 0.036(4) Uiso 1 1 d . . . H18B H 0.8661(13) 0.9313(15) -0.1981(13) 0.039(4) Uiso 1 1 d . . . H18C H 0.8837(15) 0.8241(15) -0.2740(14) 0.041(4) Uiso 1 1 d . . . 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 0.01153(10) 0.01373(10) 0.01121(10) -0.00069(5) 0.00339(7) 0.00011(5) B1 0.0181(5) 0.0227(5) 0.0171(5) -0.0038(4) -0.0005(4) 0.0023(4) C1 0.0124(4) 0.0176(4) 0.0164(4) 0.0019(3) 0.0039(3) 0.0024(3) C2 0.0119(4) 0.0163(4) 0.0169(4) -0.0010(3) 0.0042(3) 0.0016(3) C3 0.0127(4) 0.0173(4) 0.0154(4) -0.0009(3) 0.0053(3) 0.0008(3) C4 0.0124(4) 0.0180(4) 0.0163(4) -0.0010(3) 0.0050(3) -0.0003(3) C5 0.0119(4) 0.0200(5) 0.0143(4) 0.0000(3) 0.0024(3) 0.0012(3) C6 0.0199(5) 0.0206(5) 0.0220(5) 0.0059(4) 0.0057(4) 0.0012(4) C7 0.0172(4) 0.0173(4) 0.0221(5) -0.0039(4) 0.0053(4) 0.0003(4) C8 0.0200(5) 0.0225(5) 0.0162(5) 0.0003(4) 0.0081(4) 0.0005(4) C9 0.0187(5) 0.0195(5) 0.0243(5) -0.0018(4) 0.0064(4) -0.0044(4) C10 0.0175(4) 0.0151(4) 0.0159(4) -0.0028(3) 0.0065(3) 0.0008(3) C11 0.0155(4) 0.0161(4) 0.0141(4) -0.0013(3) 0.0058(3) 0.0028(3) C12 0.0158(4) 0.0176(4) 0.0158(4) -0.0011(3) 0.0077(3) 0.0013(3) C13 0.0189(4) 0.0194(5) 0.0138(4) 0.0002(3) 0.0072(3) 0.0030(4) C14 0.0173(4) 0.0194(4) 0.0138(4) -0.0037(3) 0.0039(4) 0.0018(3) C15 0.0253(5) 0.0174(5) 0.0257(5) -0.0015(4) 0.0102(4) -0.0032(4) C16 0.0211(5) 0.0209(5) 0.0159(4) 0.0002(4) 0.0039(4) 0.0060(4) C17 0.0172(5) 0.0245(5) 0.0258(5) -0.0007(4) 0.0096(4) -0.0023(4) C18 0.0305(6) 0.0263(5) 0.0180(5) 0.0062(4) 0.0106(4) 0.0059(4) _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 Cnt1 2.139 . ? Sc1 Cnt2 2.146 . ? Sc1 H2 2.033(15) . ? Sc1 H1 2.066(15) . ? Sc1 C5 2.4229(9) . ? Sc1 C14 2.4401(10) . ? Sc1 C4 2.4424(9) . ? Sc1 C13 2.4514(9) . ? Sc1 C1 2.4536(9) . ? Sc1 C10 2.4585(9) . ? Sc1 C3 2.4772(9) . ? Sc1 C11 2.4832(9) . ? Sc1 C12 2.4837(9) . ? Sc1 C2 2.4905(9) . ? Sc1 B1 2.5433(11) . ? B1 H4 1.088(16) . ? B1 H3 1.094(16) . ? B1 H1 1.177(15) . ? B1 H2 1.181(15) . ? C1 C5 1.4183(13) . ? C1 C2 1.4233(13) . ? C1 C6 1.5030(13) . ? C2 C3 1.4257(13) . ? C2 C7 1.4995(13) . ? C3 C4 1.4240(13) . ? C3 C8 1.5041(13) . ? C4 C5 1.4217(13) . ? C4 C9 1.5025(14) . ? C10 C14 1.4181(14) . ? C10 C11 1.4248(13) . ? C10 C15 1.5022(14) . ? C11 C12 1.4250(13) . ? C11 C16 1.5020(13) . ? C12 C13 1.4237(13) . ? C12 C17 1.5011(14) . ? C13 C14 1.4178(14) . ? C13 C18 1.5083(14) . ? 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 Cnt1 Sc1 B1 111.0 . . ? Cnt1 Sc1 H1 109.2 . . ? Cnt1 Sc1 H2 106.0 . . ? Cnt2 Sc1 B1 110.1 . . ? Cnt2 Sc1 H1 107.8 . . ? Cnt2 Sc1 H2 110.1 . . ? Cnt1 Sc1 Cnt2 138.8 . . ? H2 Sc1 H1 54.2(6) . . ? H2 Sc1 C5 126.2(4) . . ? H1 Sc1 C5 137.6(4) . . ? H2 Sc1 C14 135.3(4) . . ? H1 Sc1 C14 132.0(4) . . ? C5 Sc1 C14 80.49(3) . . ? H2 Sc1 C4 130.9(4) . . ? H1 Sc1 C4 108.2(4) . . ? C5 Sc1 C4 33.98(3) . . ? C14 Sc1 C4 91.96(3) . . ? H2 Sc1 C13 103.1(4) . . ? H1 Sc1 C13 128.2(4) . . ? C5 Sc1 C13 94.08(3) . . ? C14 Sc1 C13 33.70(3) . . ? C4 Sc1 C13 118.68(3) . . ? H2 Sc1 C1 92.5(4) . . ? H1 Sc1 C1 122.5(4) . . ? C5 Sc1 C1 33.81(3) . . ? C14 Sc1 C1 105.07(3) . . ? C4 Sc1 C1 56.30(3) . . ? C13 Sc1 C1 101.92(3) . . ? H2 Sc1 C10 128.8(4) . . ? H1 Sc1 C10 99.4(4) . . ? C5 Sc1 C10 103.11(3) . . ? C14 Sc1 C10 33.65(3) . . ? C4 Sc1 C10 96.99(3) . . ? C13 Sc1 C10 56.03(3) . . ? C1 Sc1 C10 134.61(3) . . ? H2 Sc1 C3 98.5(4) . . ? H1 Sc1 C3 81.8(4) . . ? C5 Sc1 C3 55.79(3) . . ? C14 Sc1 C3 125.50(3) . . ? C4 Sc1 C3 33.64(3) . . ? C13 Sc1 C3 149.70(3) . . ? C1 Sc1 C3 55.74(3) . . ? C10 Sc1 C3 122.48(3) . . ? H2 Sc1 C11 95.3(4) . . ? H1 Sc1 C11 78.7(4) . . ? C5 Sc1 C11 134.86(3) . . ? C14 Sc1 C11 55.53(3) . . ? C4 Sc1 C11 128.56(3) . . ? C13 Sc1 C11 55.71(3) . . ? C1 Sc1 C11 157.48(3) . . ? C10 Sc1 C11 33.51(3) . . ? C3 Sc1 C11 142.88(3) . . ? H2 Sc1 C12 81.3(4) . . ? H1 Sc1 C12 94.7(4) . . ? C5 Sc1 C12 127.60(3) . . ? C14 Sc1 C12 55.48(3) . . ? C4 Sc1 C12 147.38(3) . . ? C13 Sc1 C12 33.53(3) . . ? C1 Sc1 C12 128.41(3) . . ? C10 Sc1 C12 55.59(3) . . ? C3 Sc1 C12 175.82(3) . . ? C11 Sc1 C12 33.34(3) . . ? H2 Sc1 C2 77.1(4) . . ? H1 Sc1 C2 89.8(4) . . ? C5 Sc1 C2 55.62(3) . . ? C14 Sc1 C2 135.71(3) . . ? C4 Sc1 C2 55.78(3) . . ? C13 Sc1 C2 134.06(3) . . ? C1 Sc1 C2 33.45(3) . . ? C10 Sc1 C2 152.75(3) . . ? C3 Sc1 C2 33.35(3) . . ? C11 Sc1 C2 168.49(3) . . ? C12 Sc1 C2 149.58(3) . . ? H2 Sc1 B1 27.1(4) . . ? H1 Sc1 B1 27.2(4) . . ? C5 Sc1 B1 139.47(4) . . ? C14 Sc1 B1 139.62(4) . . ? C4 Sc1 B1 124.03(4) . . ? C13 Sc1 B1 117.26(4) . . ? C1 Sc1 B1 109.99(4) . . ? C10 Sc1 B1 115.38(4) . . ? C3 Sc1 B1 91.32(3) . . ? C11 Sc1 B1 85.54(3) . . ? C12 Sc1 B1 86.61(4) . . ? C2 Sc1 B1 83.86(3) . . ? H4 B1 H3 112.8(11) . . ? H4 B1 H1 108.3(11) . . ? H3 B1 H1 109.7(11) . . ? H4 B1 H2 111.8(11) . . ? H3 B1 H2 109.2(11) . . ? H1 B1 H2 104.7(10) . . ? H4 B1 Sc1 121.1(8) . . ? H3 B1 Sc1 126.1(8) . . ? H1 B1 Sc1 53.2(7) . . ? H2 B1 Sc1 51.6(7) . . ? C5 C1 C2 107.60(8) . . ? C5 C1 C6 126.64(9) . . ? C2 C1 C6 125.71(9) . . ? C5 C1 Sc1 71.91(5) . . ? C2 C1 Sc1 74.70(5) . . ? C6 C1 Sc1 121.13(6) . . ? C1 C2 C3 108.02(8) . . ? C1 C2 C7 124.81(9) . . ? C3 C2 C7 126.84(9) . . ? C1 C2 Sc1 71.85(5) . . ? C3 C2 Sc1 72.81(5) . . ? C7 C2 Sc1 126.17(6) . . ? C4 C3 C2 108.16(8) . . ? C4 C3 C8 125.58(9) . . ? C2 C3 C8 126.20(9) . . ? C4 C3 Sc1 71.84(5) . . ? C2 C3 Sc1 73.83(5) . . ? C8 C3 Sc1 122.40(6) . . ? C5 C4 C3 107.38(8) . . ? C5 C4 C9 125.63(9) . . ? C3 C4 C9 126.61(9) . . ? C5 C4 Sc1 72.26(5) . . ? C3 C4 Sc1 74.52(5) . . ? C9 C4 Sc1 124.27(7) . . ? C1 C5 C4 108.84(8) . . ? C1 C5 Sc1 74.28(5) . . ? C4 C5 Sc1 73.77(5) . . ? C14 C10 C11 107.57(8) . . ? C14 C10 C15 126.40(9) . . ? C11 C10 C15 125.83(9) . . ? C14 C10 Sc1 72.46(5) . . ? C11 C10 Sc1 74.20(5) . . ? C15 C10 Sc1 122.93(6) . . ? C10 C11 C12 107.96(8) . . ? C10 C11 C16 125.24(9) . . ? C12 C11 C16 126.57(9) . . ? C10 C11 Sc1 72.29(5) . . ? C12 C11 Sc1 73.35(5) . . ? C16 C11 Sc1 124.39(6) . . ? C13 C12 C11 108.09(8) . . ? C13 C12 C17 125.83(9) . . ? C11 C12 C17 125.91(9) . . ? C13 C12 Sc1 71.99(5) . . ? C11 C12 Sc1 73.31(5) . . ? C17 C12 Sc1 124.24(7) . . ? C14 C13 C12 107.55(8) . . ? C14 C13 C18 126.09(9) . . ? C12 C13 C18 126.25(9) . . ? C14 C13 Sc1 72.72(5) . . ? C12 C13 Sc1 74.48(5) . . ? C18 C13 Sc1 121.50(7) . . ? C13 C14 C10 108.83(8) . . ? C13 C14 Sc1 73.59(5) . . ? C10 C14 Sc1 73.88(5) . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.408 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.051 #===END data_sd54 _database_code_depnum_ccdc_archive 'CCDC 860323' #TrackingRef '- ScBH4_all structures_30May.cif' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H52 N2 Sc2' _chemical_formula_weight 602.72 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5074(10) _cell_length_b 13.3327(16) _cell_length_c 16.267(2) _cell_angle_alpha 108.2140(16) _cell_angle_beta 96.5966(16) _cell_angle_gamma 105.0450(16) _cell_volume 1653.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 143(2) _cell_measurement_reflns_used 2151 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 24.87 _exptl_crystal_description irregular _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.211 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 648 _exptl_absorpt_coefficient_mu 0.436 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9194 _exptl_absorpt_correction_T_max 0.9672 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 143(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13503 _diffrn_reflns_av_R_equivalents 0.0448 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 24.71 _reflns_number_total 5625 _reflns_number_gt 3961 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0501P)^2^+0.7173P] 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 5625 _refine_ls_number_parameters 377 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0769 _refine_ls_R_factor_gt 0.0453 _refine_ls_wR_factor_ref 0.1140 _refine_ls_wR_factor_gt 0.1019 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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 0.48651(7) 0.58136(4) 0.75714(4) 0.01597(16) Uani 1 1 d . . . Sc2 Sc 0.65616(7) 0.89521(4) 0.73507(4) 0.01537(16) Uani 1 1 d . . . N1 N 0.4956(3) 0.74088(19) 0.74227(16) 0.0172(6) Uani 1 1 d . . . N2 N 0.6379(3) 0.73491(19) 0.74761(15) 0.0169(6) Uani 1 1 d . . . C1 C 0.3033(3) 0.4475(2) 0.6134(2) 0.0191(7) Uani 1 1 d . . . C2 C 0.3673(4) 0.3792(2) 0.6504(2) 0.0209(7) Uani 1 1 d . . . C3 C 0.5427(4) 0.4124(2) 0.6585(2) 0.0191(7) Uani 1 1 d . . . C4 C 0.5865(3) 0.4994(2) 0.62466(19) 0.0165(7) Uani 1 1 d . . . C5 C 0.4389(3) 0.5198(2) 0.59665(19) 0.0159(7) Uani 1 1 d . . . H5A H 0.4291 0.5677 0.5609 0.019 Uiso 1 1 calc R . . C6 C 0.1232(4) 0.4409(3) 0.5923(2) 0.0274(8) Uani 1 1 d . . . H6A H 0.0684 0.3823 0.5346 0.041 Uiso 1 1 calc R . . H6B H 0.1161 0.5123 0.5904 0.041 Uiso 1 1 calc R . . H6C H 0.0679 0.4238 0.6381 0.041 Uiso 1 1 calc R . . C7 C 0.2631(4) 0.2761(3) 0.6613(2) 0.0299(8) Uani 1 1 d . . . H7A H 0.2357 0.2131 0.6054 0.045 Uiso 1 1 calc R . . H7B H 0.1601 0.2875 0.6778 0.045 Uiso 1 1 calc R . . H7C H 0.3256 0.2607 0.7079 0.045 Uiso 1 1 calc R . . C8 C 0.6611(4) 0.3564(3) 0.6853(2) 0.0276(8) Uani 1 1 d . . . H8A H 0.6931 0.3137 0.6326 0.041 Uiso 1 1 calc R . . H8B H 0.6067 0.3061 0.7138 0.041 Uiso 1 1 calc R . . H8C H 0.7607 0.4127 0.7269 0.041 Uiso 1 1 calc R . . C9 C 0.7614(3) 0.5557(2) 0.6190(2) 0.0204(7) Uani 1 1 d . . . H9A H 0.7998 0.5025 0.5762 0.031 Uiso 1 1 calc R . . H9B H 0.8357 0.5827 0.6773 0.031 Uiso 1 1 calc R . . H9C H 0.7622 0.6186 0.5998 0.031 Uiso 1 1 calc R . . C10 C 0.3851(4) 0.6545(3) 0.8933(2) 0.0213(7) Uani 1 1 d . . . C11 C 0.3252(4) 0.5375(2) 0.8680(2) 0.0219(7) Uani 1 1 d . . . C12 C 0.4637(4) 0.4986(2) 0.8788(2) 0.0211(7) Uani 1 1 d . . . C13 C 0.6095(4) 0.5909(3) 0.9075(2) 0.0211(7) Uani 1 1 d . . . C14 C 0.5612(4) 0.6867(2) 0.9173(2) 0.0202(7) Uani 1 1 d . . . H14A H 0.6367 0.7650 0.9464 0.024 Uiso 1 1 calc R . . C15 C 0.2790(4) 0.7296(3) 0.8958(2) 0.0281(8) Uani 1 1 d . . . H15A H 0.2359 0.7426 0.9503 0.042 Uiso 1 1 calc R . . H15B H 0.1857 0.6943 0.8443 0.042 Uiso 1 1 calc R . . H15C H 0.3465 0.8007 0.8946 0.042 Uiso 1 1 calc R . . C16 C 0.1426(4) 0.4697(3) 0.8444(2) 0.0348(9) Uani 1 1 d . . . H16A H 0.0952 0.4866 0.8973 0.052 Uiso 1 1 calc R . . H16B H 0.1316 0.3904 0.8218 0.052 Uiso 1 1 calc R . . H16C H 0.0830 0.4883 0.7989 0.052 Uiso 1 1 calc R . . C17 C 0.4595(4) 0.3848(3) 0.8777(2) 0.0314(8) Uani 1 1 d . . . H17A H 0.5053 0.3897 0.9374 0.047 Uiso 1 1 calc R . . H17B H 0.5262 0.3552 0.8368 0.047 Uiso 1 1 calc R . . H17C H 0.3441 0.3354 0.8582 0.047 Uiso 1 1 calc R . . C18 C 0.7846(4) 0.5888(3) 0.9316(2) 0.0329(8) Uani 1 1 d . . . H18A H 0.7996 0.5752 0.9874 0.049 Uiso 1 1 calc R . . H18B H 0.8639 0.6604 0.9386 0.049 Uiso 1 1 calc R . . H18C H 0.8041 0.5293 0.8846 0.049 Uiso 1 1 calc R . . C19 C 0.4760(3) 0.8318(2) 0.5848(2) 0.0183(7) Uani 1 1 d . . . C20 C 0.5388(4) 0.9495(2) 0.6125(2) 0.0186(7) Uani 1 1 d . . . C21 C 0.7131(4) 0.9795(2) 0.6169(2) 0.0203(7) Uani 1 1 d . . . C22 C 0.7589(4) 0.8815(3) 0.5951(2) 0.0204(7) Uani 1 1 d . . . C23 C 0.6120(4) 0.7910(2) 0.57454(19) 0.0183(7) Uani 1 1 d . . . H23A H 0.6036 0.7108 0.5475 0.022 Uiso 1 1 calc R . . C24 C 0.2949(3) 0.7635(2) 0.5659(2) 0.0239(7) Uani 1 1 d . . . H24A H 0.2298 0.7813 0.5219 0.036 Uiso 1 1 calc R . . H24B H 0.2532 0.7807 0.6207 0.036 Uiso 1 1 calc R . . H24C H 0.2844 0.6843 0.5430 0.036 Uiso 1 1 calc R . . C25 C 0.4347(4) 1.0266(2) 0.6223(2) 0.0247(7) Uani 1 1 d . . . H25A H 0.4228 1.0466 0.5693 0.037 Uiso 1 1 calc R . . H25B H 0.4892 1.0940 0.6745 0.037 Uiso 1 1 calc R . . H25C H 0.3243 0.9893 0.6294 0.037 Uiso 1 1 calc R . . C26 C 0.8255(4) 1.0918(3) 0.6257(2) 0.0287(8) Uani 1 1 d . . . H26A H 0.8361 1.0934 0.5667 0.043 Uiso 1 1 calc R . . H26B H 0.9358 1.1057 0.6608 0.043 Uiso 1 1 calc R . . H26C H 0.7780 1.1494 0.6553 0.043 Uiso 1 1 calc R . . C27 C 0.9302(4) 0.8731(3) 0.5893(2) 0.0298(8) Uani 1 1 d . . . H27A H 0.9656 0.8959 0.5408 0.045 Uiso 1 1 calc R . . H27B H 0.9283 0.7961 0.5779 0.045 Uiso 1 1 calc R . . H27C H 1.0085 0.9218 0.6452 0.045 Uiso 1 1 calc R . . C28 C 0.6363(4) 1.0369(2) 0.8734(2) 0.0210(7) Uani 1 1 d . . . C29 C 0.7683(4) 1.0977(2) 0.8450(2) 0.0216(7) Uani 1 1 d . . . C30 C 0.8978(4) 1.0495(2) 0.8475(2) 0.0218(7) Uani 1 1 d . . . C31 C 0.8483(4) 0.9612(2) 0.8797(2) 0.0209(7) Uani 1 1 d . . . C32 C 0.6872(4) 0.9552(2) 0.8960(2) 0.0209(7) Uani 1 1 d . . . H32A H 0.6281 0.9097 0.9284 0.025 Uiso 1 1 calc R . . C33 C 0.4732(4) 1.0608(3) 0.8810(2) 0.0301(8) Uani 1 1 d . . . H33A H 0.4948 1.1356 0.9243 0.045 Uiso 1 1 calc R . . H33B H 0.4017 1.0060 0.9004 0.045 Uiso 1 1 calc R . . H33C H 0.4172 1.0561 0.8232 0.045 Uiso 1 1 calc R . . C34 C 0.7771(4) 1.2062(2) 0.8333(2) 0.0311(8) Uani 1 1 d . . . H34A H 0.7916 1.2636 0.8912 0.047 Uiso 1 1 calc R . . H34B H 0.6737 1.1980 0.7947 0.047 Uiso 1 1 calc R . . H34D H 0.8717 1.2280 0.8065 0.047 Uiso 1 1 calc R . . C35 C 1.0700(4) 1.0943(3) 0.8327(2) 0.0339(9) Uani 1 1 d . . . H35A H 1.1490 1.1327 0.8899 0.051 Uiso 1 1 calc R . . H35D H 1.0690 1.1467 0.8017 0.051 Uiso 1 1 calc R . . H35B H 1.1037 1.0327 0.7967 0.051 Uiso 1 1 calc R . . C36 C 0.9542(4) 0.8916(3) 0.8958(2) 0.0323(8) Uani 1 1 d . . . H36D H 1.0536 0.9390 0.9422 0.048 Uiso 1 1 calc R . . H36A H 0.9880 0.8570 0.8410 0.048 Uiso 1 1 calc R . . H36B H 0.8900 0.8336 0.9148 0.048 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 0.0169(3) 0.0158(3) 0.0162(3) 0.0072(3) 0.0054(2) 0.0044(2) Sc2 0.0145(3) 0.0146(3) 0.0169(3) 0.0065(3) 0.0038(2) 0.0033(2) N1 0.0186(14) 0.0176(13) 0.0130(14) 0.0038(11) 0.0034(11) 0.0040(11) N2 0.0189(14) 0.0189(13) 0.0114(14) 0.0048(11) 0.0026(11) 0.0048(11) C1 0.0163(15) 0.0212(16) 0.0155(17) 0.0043(14) 0.0030(13) 0.0015(13) C2 0.0242(17) 0.0176(16) 0.0174(18) 0.0046(14) 0.0053(14) 0.0025(13) C3 0.0235(16) 0.0159(15) 0.0176(18) 0.0048(13) 0.0046(14) 0.0070(13) C4 0.0161(15) 0.0161(15) 0.0167(17) 0.0052(13) 0.0046(13) 0.0044(12) C5 0.0191(16) 0.0158(15) 0.0116(17) 0.0040(13) 0.0037(13) 0.0047(13) C6 0.0193(17) 0.0322(19) 0.027(2) 0.0086(16) 0.0053(15) 0.0051(15) C7 0.0320(19) 0.0229(18) 0.030(2) 0.0103(16) 0.0063(16) -0.0008(15) C8 0.0332(19) 0.0268(18) 0.033(2) 0.0164(16) 0.0142(17) 0.0162(15) C9 0.0161(16) 0.0259(17) 0.0194(18) 0.0073(14) 0.0032(13) 0.0079(13) C10 0.0246(17) 0.0268(18) 0.0167(18) 0.0094(14) 0.0099(14) 0.0107(14) C11 0.0236(17) 0.0231(17) 0.0200(18) 0.0103(14) 0.0100(14) 0.0036(14) C12 0.0298(18) 0.0235(17) 0.0161(18) 0.0108(14) 0.0113(15) 0.0108(14) C13 0.0243(17) 0.0267(17) 0.0156(18) 0.0100(14) 0.0079(14) 0.0087(14) C14 0.0234(17) 0.0215(16) 0.0141(17) 0.0058(14) 0.0041(14) 0.0052(14) C15 0.0283(18) 0.0331(19) 0.028(2) 0.0117(16) 0.0105(16) 0.0145(15) C16 0.0277(19) 0.036(2) 0.043(2) 0.0162(18) 0.0163(17) 0.0056(16) C17 0.046(2) 0.0315(19) 0.026(2) 0.0174(16) 0.0153(17) 0.0159(17) C18 0.033(2) 0.044(2) 0.030(2) 0.0188(18) 0.0052(17) 0.0189(17) C19 0.0177(16) 0.0212(16) 0.0152(17) 0.0085(14) 0.0023(13) 0.0026(13) C20 0.0220(16) 0.0214(16) 0.0155(17) 0.0095(14) 0.0053(14) 0.0076(13) C21 0.0217(16) 0.0209(16) 0.0189(18) 0.0108(14) 0.0055(14) 0.0025(13) C22 0.0183(16) 0.0270(17) 0.0179(18) 0.0099(14) 0.0080(14) 0.0066(14) C23 0.0232(17) 0.0203(16) 0.0129(17) 0.0075(13) 0.0067(13) 0.0060(13) C24 0.0181(16) 0.0227(17) 0.027(2) 0.0085(15) 0.0010(14) 0.0026(13) C25 0.0242(17) 0.0239(17) 0.028(2) 0.0118(15) 0.0023(15) 0.0096(14) C26 0.0281(18) 0.0270(18) 0.032(2) 0.0168(16) 0.0080(16) 0.0015(15) C27 0.0202(17) 0.037(2) 0.032(2) 0.0112(17) 0.0130(16) 0.0083(15) C28 0.0209(16) 0.0193(16) 0.0175(18) 0.0005(14) 0.0014(14) 0.0063(13) C29 0.0231(17) 0.0171(16) 0.0208(19) 0.0041(14) 0.0003(14) 0.0053(13) C30 0.0186(16) 0.0195(16) 0.0199(18) 0.0010(14) 0.0002(14) 0.0028(13) C31 0.0195(16) 0.0183(16) 0.0197(18) 0.0023(14) -0.0025(14) 0.0060(13) C32 0.0268(17) 0.0193(16) 0.0150(18) 0.0054(14) 0.0047(14) 0.0051(14) C33 0.0266(18) 0.0331(19) 0.031(2) 0.0075(16) 0.0106(16) 0.0122(15) C34 0.037(2) 0.0185(17) 0.032(2) 0.0055(16) 0.0037(17) 0.0057(15) C35 0.0176(17) 0.036(2) 0.039(2) 0.0085(18) 0.0021(16) 0.0020(15) C36 0.0310(19) 0.0278(19) 0.033(2) 0.0065(16) -0.0063(16) 0.0114(16) _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 Cnt1 2.180 . ? Sc1 Cnt2 2.189 . ? Sc2 Cnt3 2.198 . ? Sc2 Cnt4 2.196 . ? Sc1 N2 2.179(2) . ? Sc1 N1 2.197(2) . ? Sc1 C5 2.429(3) . ? Sc1 C4 2.448(3) . ? Sc1 C14 2.456(3) . ? Sc1 C10 2.474(3) . ? Sc1 C1 2.488(3) . ? Sc1 C13 2.499(3) . ? Sc1 C11 2.508(3) . ? Sc1 C3 2.521(3) . ? Sc1 C12 2.552(3) . ? Sc1 C2 2.561(3) . ? Sc2 N2 2.177(2) . ? Sc2 N1 2.200(2) . ? Sc2 C32 2.447(3) . ? Sc2 C31 2.461(3) . ? Sc2 C23 2.475(3) . ? Sc2 C19 2.493(3) . ? Sc2 C28 2.501(3) . ? Sc2 C22 2.502(3) . ? Sc2 C20 2.514(3) . ? Sc2 C30 2.528(3) . ? Sc2 C21 2.545(3) . ? Sc2 C29 2.579(3) . ? N1 N2 1.229(3) . ? C1 C5 1.412(4) . ? C1 C2 1.418(4) . ? C1 C6 1.504(4) . ? C2 C3 1.419(4) . ? C2 C7 1.504(4) . ? C3 C4 1.418(4) . ? C3 C8 1.502(4) . ? C4 C5 1.407(4) . ? C4 C9 1.510(4) . ? C10 C11 1.413(4) . ? C10 C14 1.416(4) . ? C10 C15 1.507(4) . ? C11 C12 1.420(4) . ? C11 C16 1.514(4) . ? C12 C13 1.410(4) . ? C12 C17 1.503(4) . ? C13 C14 1.409(4) . ? C13 C18 1.506(4) . ? C19 C23 1.406(4) . ? C19 C20 1.421(4) . ? C19 C24 1.512(4) . ? C20 C21 1.419(4) . ? C20 C25 1.506(4) . ? C21 C22 1.412(4) . ? C21 C26 1.506(4) . ? C22 C23 1.414(4) . ? C22 C27 1.502(4) . ? C28 C32 1.403(4) . ? C28 C29 1.418(4) . ? C28 C33 1.512(4) . ? C29 C30 1.415(4) . ? C29 C34 1.501(4) . ? C30 C31 1.420(4) . ? C30 C35 1.509(4) . ? C31 C32 1.413(4) . ? C31 C36 1.508(4) . ? 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 Cnt1 Sc1 N1 111.0 . . ? Cnt1 Sc1 N2 106.3 . . ? Cnt2 Sc1 N1 109.4 . . ? Cnt2 Sc1 N2 113.6 . . ? Cnt1 Sc1 Cnt2 138.1 . . ? Cnt3 Sc2 N1 109.4 . . ? Cnt3 Sc2 N2 113.0 . . ? Cnt4 Sc2 N1 110.7 . . ? Cnt4 Sc2 N2 105.9 . . ? Cnt3 Sc2 Cnt4 138.7 . . ? N2 Sc1 N1 32.62(8) . . ? N2 Sc1 C5 82.38(9) . . ? N1 Sc1 C5 81.60(9) . . ? N2 Sc1 C4 81.73(9) . . ? N1 Sc1 C4 98.46(9) . . ? C5 Sc1 C4 33.54(9) . . ? N2 Sc1 C14 84.55(10) . . ? N1 Sc1 C14 85.80(9) . . ? C5 Sc1 C14 166.60(10) . . ? C4 Sc1 C14 146.26(10) . . ? N2 Sc1 C10 101.11(10) . . ? N1 Sc1 C10 84.88(9) . . ? C5 Sc1 C10 148.16(10) . . ? C4 Sc1 C10 176.65(10) . . ? C14 Sc1 C10 33.39(10) . . ? N2 Sc1 C1 113.32(10) . . ? N1 Sc1 C1 101.16(10) . . ? C5 Sc1 C1 33.35(9) . . ? C4 Sc1 C1 55.43(10) . . ? C14 Sc1 C1 156.59(10) . . ? C10 Sc1 C1 124.25(10) . . ? N2 Sc1 C13 103.50(10) . . ? N1 Sc1 C13 116.26(10) . . ? C5 Sc1 C13 155.44(10) . . ? C4 Sc1 C13 122.78(10) . . ? C14 Sc1 C13 33.02(9) . . ? C10 Sc1 C13 55.01(10) . . ? C1 Sc1 C13 141.48(10) . . ? N2 Sc1 C11 133.94(10) . . ? N1 Sc1 C11 114.81(9) . . ? C5 Sc1 C11 135.83(10) . . ? C4 Sc1 C11 144.06(10) . . ? C14 Sc1 C11 54.61(10) . . ? C10 Sc1 C11 32.95(10) . . ? C1 Sc1 C11 102.71(10) . . ? C13 Sc1 C11 54.38(10) . . ? N2 Sc1 C3 112.30(9) . . ? N1 Sc1 C3 131.37(9) . . ? C5 Sc1 C3 54.79(10) . . ? C4 Sc1 C3 33.11(9) . . ? C14 Sc1 C3 134.39(10) . . ? C10 Sc1 C3 143.58(10) . . ? C1 Sc1 C3 54.55(10) . . ? C13 Sc1 C3 101.66(10) . . ? C11 Sc1 C3 111.73(10) . . ? N2 Sc1 C12 135.39(10) . . ? N1 Sc1 C12 137.47(9) . . ? C5 Sc1 C12 139.28(10) . . ? C4 Sc1 C12 122.37(10) . . ? C14 Sc1 C12 54.06(10) . . ? C10 Sc1 C12 54.32(10) . . ? C1 Sc1 C12 111.14(10) . . ? C13 Sc1 C12 32.39(10) . . ? C11 Sc1 C12 32.57(9) . . ? C3 Sc1 C12 90.58(10) . . ? N2 Sc1 C2 134.26(9) . . ? N1 Sc1 C2 133.01(10) . . ? C5 Sc1 C2 54.32(10) . . ? C4 Sc1 C2 54.50(9) . . ? C14 Sc1 C2 139.06(10) . . ? C10 Sc1 C2 123.13(10) . . ? C1 Sc1 C2 32.59(10) . . ? C13 Sc1 C2 110.71(10) . . ? C11 Sc1 C2 91.26(10) . . ? C3 Sc1 C2 32.42(9) . . ? C12 Sc1 C2 85.01(10) . . ? N2 Sc2 N1 32.61(8) . . ? N2 Sc2 C32 82.44(9) . . ? N1 Sc2 C32 81.60(9) . . ? N2 Sc2 C31 81.34(9) . . ? N1 Sc2 C31 98.02(10) . . ? C32 Sc2 C31 33.46(10) . . ? N2 Sc2 C23 84.27(9) . . ? N1 Sc2 C23 86.41(9) . . ? C32 Sc2 C23 166.63(10) . . ? C31 Sc2 C23 144.72(10) . . ? N2 Sc2 C19 99.81(9) . . ? N1 Sc2 C19 84.51(9) . . ? C32 Sc2 C19 149.71(10) . . ? C31 Sc2 C19 176.61(10) . . ? C23 Sc2 C19 32.87(9) . . ? N2 Sc2 C28 113.19(10) . . ? N1 Sc2 C28 101.32(10) . . ? C32 Sc2 C28 32.92(10) . . ? C31 Sc2 C28 54.99(10) . . ? C23 Sc2 C28 158.21(10) . . ? C19 Sc2 C28 126.83(10) . . ? N2 Sc2 C22 103.81(10) . . ? N1 Sc2 C22 117.10(10) . . ? C32 Sc2 C22 154.38(11) . . ? C31 Sc2 C22 121.94(10) . . ? C23 Sc2 C22 33.00(9) . . ? C19 Sc2 C22 54.71(9) . . ? C28 Sc2 C22 140.80(10) . . ? N2 Sc2 C20 132.74(10) . . ? N1 Sc2 C20 113.94(10) . . ? C32 Sc2 C20 136.76(10) . . ? C31 Sc2 C20 145.61(10) . . ? C23 Sc2 C20 54.36(10) . . ? C19 Sc2 C20 32.97(9) . . ? C28 Sc2 C20 104.18(10) . . ? C22 Sc2 C20 54.39(10) . . ? N2 Sc2 C30 111.80(10) . . ? N1 Sc2 C30 130.86(10) . . ? C32 Sc2 C30 54.48(10) . . ? C31 Sc2 C30 33.04(10) . . ? C23 Sc2 C30 133.36(10) . . ? C19 Sc2 C30 144.59(10) . . ? C28 Sc2 C30 54.02(10) . . ? C22 Sc2 C30 100.85(10) . . ? C20 Sc2 C30 113.30(10) . . ? N2 Sc2 C21 135.57(9) . . ? N1 Sc2 C21 137.49(10) . . ? C32 Sc2 C21 139.16(10) . . ? C31 Sc2 C21 122.85(10) . . ? C23 Sc2 C21 53.97(10) . . ? C19 Sc2 C21 54.22(9) . . ? C28 Sc2 C21 111.08(10) . . ? C22 Sc2 C21 32.48(9) . . ? C20 Sc2 C21 32.58(9) . . ? C30 Sc2 C21 91.07(10) . . ? N2 Sc2 C29 133.77(10) . . ? N1 Sc2 C29 132.91(10) . . ? C32 Sc2 C29 53.97(10) . . ? C31 Sc2 C29 54.26(10) . . ? C23 Sc2 C29 139.16(10) . . ? C19 Sc2 C29 125.29(10) . . ? C28 Sc2 C29 32.38(9) . . ? C22 Sc2 C29 109.98(10) . . ? C20 Sc2 C29 93.01(10) . . ? C30 Sc2 C29 32.15(9) . . ? C21 Sc2 C29 85.21(10) . . ? N2 N1 Sc1 72.88(15) . . ? N2 N1 Sc2 72.67(15) . . ? Sc1 N1 Sc2 145.54(12) . . ? N1 N2 Sc2 74.72(15) . . ? N1 N2 Sc1 74.50(15) . . ? Sc2 N2 Sc1 149.21(12) . . ? C5 C1 C2 107.4(3) . . ? C5 C1 C6 126.2(3) . . ? C2 C1 C6 126.4(3) . . ? C5 C1 Sc1 71.00(16) . . ? C2 C1 Sc1 76.53(18) . . ? C6 C1 Sc1 120.0(2) . . ? C1 C2 C3 108.0(3) . . ? C1 C2 C7 124.8(3) . . ? C3 C2 C7 126.1(3) . . ? C1 C2 Sc1 70.89(17) . . ? C3 C2 Sc1 72.23(16) . . ? C7 C2 Sc1 131.6(2) . . ? C4 C3 C2 108.0(3) . . ? C4 C3 C8 124.4(3) . . ? C2 C3 C8 127.0(3) . . ? C4 C3 Sc1 70.62(16) . . ? C2 C3 Sc1 75.34(17) . . ? C8 C3 Sc1 126.3(2) . . ? C5 C4 C3 107.5(2) . . ? C5 C4 C9 127.8(3) . . ? C3 C4 C9 124.6(3) . . ? C5 C4 Sc1 72.47(16) . . ? C3 C4 Sc1 76.26(17) . . ? C9 C4 Sc1 118.29(19) . . ? C4 C5 C1 109.1(3) . . ? C4 C5 Sc1 73.99(17) . . ? C1 C5 Sc1 75.64(17) . . ? C11 C10 C14 107.2(3) . . ? C11 C10 C15 125.6(3) . . ? C14 C10 C15 127.1(3) . . ? C11 C10 Sc1 74.85(17) . . ? C14 C10 Sc1 72.58(17) . . ? C15 C10 Sc1 119.3(2) . . ? C10 C11 C12 108.2(3) . . ? C10 C11 C16 124.5(3) . . ? C12 C11 C16 126.9(3) . . ? C10 C11 Sc1 72.21(17) . . ? C12 C11 Sc1 75.39(17) . . ? C16 C11 Sc1 123.7(2) . . ? C13 C12 C11 107.9(3) . . ? C13 C12 C17 124.1(3) . . ? C11 C12 C17 127.0(3) . . ? C13 C12 Sc1 71.73(17) . . ? C11 C12 Sc1 72.04(17) . . ? C17 C12 Sc1 130.7(2) . . ? C14 C13 C12 107.8(3) . . ? C14 C13 C18 126.0(3) . . ? C12 C13 C18 126.0(3) . . ? C14 C13 Sc1 71.82(17) . . ? C12 C13 Sc1 75.87(18) . . ? C18 C13 Sc1 122.4(2) . . ? C13 C14 C10 108.8(3) . . ? C13 C14 Sc1 75.16(18) . . ? C10 C14 Sc1 74.03(17) . . ? C23 C19 C20 107.5(2) . . ? C23 C19 C24 126.6(3) . . ? C20 C19 C24 125.8(3) . . ? C23 C19 Sc2 72.88(17) . . ? C20 C19 Sc2 74.33(17) . . ? C24 C19 Sc2 120.6(2) . . ? C21 C20 C19 107.9(2) . . ? C21 C20 C25 126.0(3) . . ? C19 C20 C25 125.5(3) . . ? C21 C20 Sc2 74.91(17) . . ? C19 C20 Sc2 72.69(17) . . ? C25 C20 Sc2 124.8(2) . . ? C22 C21 C20 108.1(3) . . ? C22 C21 C26 124.5(3) . . ? C20 C21 C26 126.4(3) . . ? C22 C21 Sc2 72.07(17) . . ? C20 C21 Sc2 72.51(17) . . ? C26 C21 Sc2 129.8(2) . . ? C21 C22 C23 107.5(3) . . ? C21 C22 C27 126.7(3) . . ? C23 C22 C27 125.7(3) . . ? C21 C22 Sc2 75.45(17) . . ? C23 C22 Sc2 72.47(17) . . ? C27 C22 Sc2 120.6(2) . . ? C19 C23 C22 109.0(3) . . ? C19 C23 Sc2 74.25(17) . . ? C22 C23 Sc2 74.53(17) . . ? C32 C28 C29 108.1(3) . . ? C32 C28 C33 126.8(3) . . ? C29 C28 C33 125.1(3) . . ? C32 C28 Sc2 71.40(17) . . ? C29 C28 Sc2 76.82(17) . . ? C33 C28 Sc2 119.7(2) . . ? C30 C29 C28 107.5(3) . . ? C30 C29 C34 127.4(3) . . ? C28 C29 C34 124.1(3) . . ? C30 C29 Sc2 71.96(17) . . ? C28 C29 Sc2 70.81(16) . . ? C34 C29 Sc2 131.9(2) . . ? C29 C30 C31 108.5(3) . . ? C29 C30 C35 126.2(3) . . ? C31 C30 C35 124.7(3) . . ? C29 C30 Sc2 75.89(17) . . ? C31 C30 Sc2 70.87(17) . . ? C35 C30 Sc2 126.3(2) . . ? C32 C31 C30 107.1(3) . . ? C32 C31 C36 127.8(3) . . ? C30 C31 C36 125.1(3) . . ? C32 C31 Sc2 72.71(17) . . ? C30 C31 Sc2 76.09(18) . . ? C36 C31 Sc2 118.7(2) . . ? C28 C32 C31 108.9(3) . . ? C28 C32 Sc2 75.68(18) . . ? C31 C32 Sc2 73.82(18) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.335 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.062 #===END