#Supplementary Material (ESI) for Chemical Communications #This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Yaofeng Chen' _publ_contact_author_email YAOFCHEN@MAIL.SIOC.AC.CN _publ_section_title ; A scandium terminal imido complexes: synthesis, structure and DFT studies ; loop_ _publ_author_name 'Yaofeng Chen.' 'Yu-Xue Li.' 'Erli Lu.' # Attachment 'CIF.cif' data_cd29499 _database_code_depnum_ccdc_archive 'CCDC 765865' #TrackingRef 'CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C41 H63 N4 Sc' _chemical_formula_weight 656.91 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 Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.543(3) _cell_length_b 15.790(3) _cell_length_c 15.938(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.323(3) _cell_angle_gamma 90.00 _cell_volume 4095.9(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2217 _cell_measurement_theta_min 4.690 _cell_measurement_theta_max 36.121 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.405 _exptl_crystal_size_mid 0.362 _exptl_crystal_size_min 0.151 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.065 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1432 _exptl_absorpt_coefficient_mu 0.210 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.56049 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21031 _diffrn_reflns_av_R_equivalents 0.1130 _diffrn_reflns_av_sigmaI/netI 0.1382 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 25.50 _reflns_number_total 7614 _reflns_number_gt 3483 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0976P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7614 _refine_ls_number_parameters 413 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1490 _refine_ls_R_factor_gt 0.0729 _refine_ls_wR_factor_ref 0.2074 _refine_ls_wR_factor_gt 0.1752 _refine_ls_goodness_of_fit_ref 0.871 _refine_ls_restrained_S_all 0.887 _refine_ls_shift/su_max 0.019 _refine_ls_shift/su_mean 0.007 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 0.29452(4) 0.84782(5) 0.87366(5) 0.0433(3) Uani 1 1 d . . . N1 N 0.16243(18) 0.86372(19) 0.8223(2) 0.0425(8) Uani 1 1 d . . . N2 N 0.2547(2) 0.8712(2) 0.9942(2) 0.0614(10) Uani 1 1 d . . . N3 N 0.4096(2) 0.8201(2) 0.9807(3) 0.0616(10) Uani 1 1 d . . . N4 N 0.3604(2) 0.9291(2) 0.8119(2) 0.0523(9) Uani 1 1 d D . . C1 C 0.0295(3) 0.9370(3) 0.8052(3) 0.0772(15) Uani 1 1 d . . . H1A H 0.0370 0.9715 0.7576 0.116 Uiso 1 1 calc R . . H1B H -0.0009 0.9682 0.8409 0.116 Uiso 1 1 calc R . . H1C H -0.0002 0.8867 0.7849 0.116 Uiso 1 1 calc R . . C2 C 0.1124(2) 0.9129(3) 0.8561(3) 0.0503(11) Uani 1 1 d . . . C3 C 0.1305(3) 0.9461(3) 0.9389(3) 0.0604(13) Uani 1 1 d . . . H3 H 0.0960 0.9890 0.9514 0.072 Uiso 1 1 calc R . . C4 C 0.1943(3) 0.9224(3) 1.0053(3) 0.0634(13) Uani 1 1 d . . . C5 C 0.1898(3) 0.9573(4) 1.0929(3) 0.0930(18) Uani 1 1 d . . . H5A H 0.1834 0.9115 1.1307 0.139 Uiso 1 1 calc R . . H5B H 0.1438 0.9951 1.0889 0.139 Uiso 1 1 calc R . . H5C H 0.2395 0.9876 1.1146 0.139 Uiso 1 1 calc R . . C6 C 0.3084(3) 0.8374(4) 1.0725(3) 0.0888(17) Uani 1 1 d . . . H6A H 0.2754 0.8060 1.1064 0.107 Uiso 1 1 calc R . . H6B H 0.3346 0.8839 1.1067 0.107 Uiso 1 1 calc R . . C7 C 0.3734(3) 0.7797(3) 1.0469(3) 0.0811(16) Uani 1 1 d . . . H7A H 0.4157 0.7682 1.0961 0.097 Uiso 1 1 calc R . . H7B H 0.3486 0.7262 1.0261 0.097 Uiso 1 1 calc R . . C11 C 0.1288(2) 0.8179(2) 0.7454(3) 0.0430(10) Uani 1 1 d . . . C12 C 0.0890(2) 0.7408(3) 0.7537(3) 0.0520(11) Uani 1 1 d . . . C13 C 0.0578(3) 0.6967(3) 0.6800(3) 0.0661(13) Uani 1 1 d . . . H13 H 0.0301 0.6460 0.6841 0.079 Uiso 1 1 calc R . . C14 C 0.0666(3) 0.7258(3) 0.6011(3) 0.0748(15) Uani 1 1 d . . . H14 H 0.0450 0.6951 0.5525 0.090 Uiso 1 1 calc R . . C15 C 0.1071(3) 0.8002(3) 0.5940(3) 0.0649(13) Uani 1 1 d . . . H15 H 0.1141 0.8187 0.5403 0.078 Uiso 1 1 calc R . . C16 C 0.1380(2) 0.8483(3) 0.6649(3) 0.0524(11) Uani 1 1 d . . . C17 C 0.0809(3) 0.7038(3) 0.8387(3) 0.0631(13) Uani 1 1 d . . . H17 H 0.1144 0.7383 0.8829 0.076 Uiso 1 1 calc R . . C18 C -0.0068(3) 0.7074(4) 0.8535(4) 0.105(2) Uani 1 1 d . . . H18A H -0.0221 0.7652 0.8605 0.157 Uiso 1 1 calc R . . H18B H -0.0114 0.6759 0.9040 0.157 Uiso 1 1 calc R . . H18C H -0.0427 0.6832 0.8054 0.157 Uiso 1 1 calc R . . C19 C 0.1137(4) 0.6132(3) 0.8487(4) 0.0936(18) Uani 1 1 d . . . H19A H 0.1030 0.5898 0.9011 0.140 Uiso 1 1 calc R . . H19B H 0.1719 0.6135 0.8493 0.140 Uiso 1 1 calc R . . H19C H 0.0869 0.5794 0.8017 0.140 Uiso 1 1 calc R . . C20 C 0.1795(3) 0.9315(3) 0.6516(3) 0.0624(13) Uani 1 1 d . . . H20 H 0.2000 0.9558 0.7080 0.075 Uiso 1 1 calc R . . C21 C 0.1191(3) 0.9952(3) 0.6022(4) 0.0911(18) Uani 1 1 d . . . H21A H 0.0965 0.9723 0.5472 0.137 Uiso 1 1 calc R . . H21B H 0.1473 1.0471 0.5953 0.137 Uiso 1 1 calc R . . H21C H 0.0755 1.0060 0.6332 0.137 Uiso 1 1 calc R . . C22 C 0.2526(3) 0.9197(4) 0.6072(3) 0.0847(16) Uani 1 1 d . . . H22A H 0.2887 0.8776 0.6369 0.127 Uiso 1 1 calc R . . H22B H 0.2816 0.9724 0.6073 0.127 Uiso 1 1 calc R . . H22C H 0.2337 0.9018 0.5495 0.127 Uiso 1 1 calc R . . C31 C 0.4495(3) 0.9026(3) 1.0110(3) 0.0812(16) Uani 1 1 d . . . H31A H 0.4882 0.8935 1.0628 0.122 Uiso 1 1 calc R . . H31B H 0.4082 0.9421 1.0214 0.122 Uiso 1 1 calc R . . H31C H 0.4776 0.9251 0.9682 0.122 Uiso 1 1 calc R . . C32 C 0.4747(3) 0.7661(3) 0.9589(4) 0.0944(19) Uani 1 1 d . . . H32A H 0.5191 0.7628 1.0067 0.142 Uiso 1 1 calc R . . H32B H 0.4944 0.7896 0.9108 0.142 Uiso 1 1 calc R . . H32C H 0.4533 0.7103 0.9449 0.142 Uiso 1 1 calc R . . C33 C 0.3104(3) 0.7230(3) 0.8143(3) 0.0694(14) Uani 1 1 d . . . H33A H 0.2684 0.7157 0.7649 0.104 Uiso 1 1 calc R . . H33B H 0.3063 0.6788 0.8546 0.104 Uiso 1 1 calc R . . H33C H 0.3634 0.7208 0.7978 0.104 Uiso 1 1 calc R . . C40 C 0.3893(2) 1.0087(3) 0.7941(3) 0.0490(11) Uani 1 1 d . . . C41 C 0.3517(2) 1.0813(3) 0.8190(3) 0.0496(11) Uani 1 1 d . . . C42 C 0.3824(3) 1.1596(3) 0.8025(3) 0.0703(14) Uani 1 1 d . . . H42 H 0.3572 1.2078 0.8193 0.084 Uiso 1 1 calc R . . C43 C 0.4486(3) 1.1693(3) 0.7623(3) 0.0771(15) Uani 1 1 d . . . H43 H 0.4687 1.2229 0.7531 0.092 Uiso 1 1 calc R . . C44 C 0.4840(3) 1.0984(4) 0.7362(3) 0.0772(15) Uani 1 1 d . . . H44 H 0.5281 1.1043 0.7078 0.093 Uiso 1 1 calc R . . C45 C 0.4563(3) 1.0177(3) 0.7507(3) 0.0616(13) Uani 1 1 d . . . C46 C 0.2793(3) 1.0763(3) 0.8642(3) 0.0592(13) Uani 1 1 d . . . H46 H 0.2638 1.0165 0.8662 0.071 Uiso 1 1 calc R . . C47 C 0.2046(3) 1.1243(3) 0.8175(4) 0.0855(17) Uani 1 1 d . . . H47A H 0.2178 1.1833 0.8148 0.128 Uiso 1 1 calc R . . H47B H 0.1596 1.1176 0.8476 0.128 Uiso 1 1 calc R . . H47C H 0.1893 1.1023 0.7607 0.128 Uiso 1 1 calc R . . C48 C 0.3011(3) 1.1080(3) 0.9565(3) 0.0804(16) Uani 1 1 d . . . H48A H 0.3451 1.0744 0.9871 0.121 Uiso 1 1 calc R . . H48B H 0.2539 1.1032 0.9835 0.121 Uiso 1 1 calc R . . H48C H 0.3179 1.1662 0.9567 0.121 Uiso 1 1 calc R . . C49 C 0.5003(3) 0.9431(3) 0.7203(4) 0.0862(18) Uani 1 1 d . . . H49 H 0.4680 0.8928 0.7285 0.103 Uiso 1 1 calc R . . C50 C 0.5053(4) 0.9460(5) 0.6263(5) 0.142(3) Uani 1 1 d . . . H50A H 0.4512 0.9528 0.5933 0.212 Uiso 1 1 calc R . . H50B H 0.5289 0.8942 0.6103 0.212 Uiso 1 1 calc R . . H50C H 0.5391 0.9929 0.6157 0.212 Uiso 1 1 calc R . . C51 C 0.5839(4) 0.9308(5) 0.7749(5) 0.145(3) Uani 1 1 d . . . H51A H 0.6188 0.9774 0.7665 0.217 Uiso 1 1 calc R . . H51B H 0.6076 0.8790 0.7591 0.217 Uiso 1 1 calc R . . H51C H 0.5785 0.9282 0.8338 0.217 Uiso 1 1 calc R . . C52 C 0.2273(10) 0.2000(6) 0.5438(9) 0.271(9) Uani 1 1 d D . . C53 C 0.1652(6) 0.1883(7) 0.4607(8) 0.201(7) Uani 1 1 d D . . H53 H 0.1194 0.2220 0.4627 0.241 Uiso 1 1 calc R . . C54 C 0.1534(11) 0.1454(10) 0.3843(11) 0.299(9) Uiso 1 1 d D . . H54 H 0.1038 0.1454 0.3461 0.359 Uiso 1 1 calc R . . C55 C 0.2205(11) 0.1036(12) 0.3701(11) 0.323(9) Uiso 1 1 d D . . H55 H 0.2285 0.0752 0.3212 0.388 Uiso 1 1 calc R . . C56 C 0.2800(7) 0.1141(6) 0.4538(9) 0.192(5) Uani 1 1 d D . . H56 H 0.3247 0.0795 0.4501 0.230 Uiso 1 1 calc R . . C57 C 0.2975(8) 0.1524(8) 0.5334(9) 0.209(6) Uiso 1 1 d D . . H57 H 0.3462 0.1477 0.5726 0.251 Uiso 1 1 calc R . . C58 C 0.2224(11) 0.2543(11) 0.6082(10) 0.264(9) Uiso 0.70 1 d PD . . H58A H 0.2211 0.2229 0.6595 0.396 Uiso 0.70 1 calc PR . . H58B H 0.1733 0.2876 0.5942 0.396 Uiso 0.70 1 calc PR . . H58C H 0.2695 0.2910 0.6167 0.396 Uiso 0.70 1 calc PR . . H4 H 0.384(2) 0.8924(18) 0.786(2) 0.051(12) 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 0.0373(4) 0.0425(4) 0.0502(5) -0.0010(4) 0.0081(3) -0.0048(4) N1 0.0387(17) 0.043(2) 0.047(2) -0.0049(16) 0.0104(16) -0.0026(15) N2 0.057(2) 0.079(3) 0.049(2) -0.009(2) 0.011(2) -0.012(2) N3 0.054(2) 0.060(2) 0.068(3) 0.008(2) 0.000(2) -0.0042(19) N4 0.046(2) 0.047(2) 0.068(3) 0.003(2) 0.022(2) -0.0009(18) C1 0.056(3) 0.082(4) 0.093(4) -0.012(3) 0.011(3) 0.019(3) C2 0.042(2) 0.046(3) 0.066(3) -0.001(2) 0.019(2) -0.0027(19) C3 0.056(3) 0.060(3) 0.071(4) -0.017(3) 0.027(3) -0.003(2) C4 0.066(3) 0.072(3) 0.057(3) -0.019(3) 0.023(3) -0.029(3) C5 0.096(4) 0.120(5) 0.068(4) -0.040(3) 0.029(3) -0.025(4) C6 0.085(4) 0.126(5) 0.053(3) 0.006(3) 0.004(3) -0.025(4) C7 0.071(3) 0.094(4) 0.071(4) 0.019(3) -0.010(3) -0.002(3) C11 0.036(2) 0.046(2) 0.046(3) 0.000(2) 0.003(2) 0.0051(18) C12 0.048(2) 0.057(3) 0.048(3) -0.004(2) 0.001(2) -0.004(2) C13 0.077(3) 0.053(3) 0.061(3) -0.006(3) -0.006(3) -0.011(2) C14 0.086(4) 0.073(4) 0.056(3) -0.015(3) -0.013(3) 0.002(3) C15 0.087(3) 0.061(3) 0.044(3) 0.000(2) 0.005(3) 0.010(3) C16 0.053(2) 0.051(3) 0.051(3) -0.001(2) 0.005(2) 0.010(2) C17 0.065(3) 0.063(3) 0.059(3) 0.002(3) 0.005(3) -0.023(2) C18 0.085(4) 0.133(5) 0.104(5) 0.012(4) 0.040(4) -0.020(4) C19 0.113(4) 0.083(4) 0.079(4) 0.018(3) 0.004(4) -0.023(3) C20 0.080(3) 0.053(3) 0.055(3) 0.004(2) 0.013(3) 0.003(2) C21 0.112(4) 0.064(3) 0.095(4) 0.023(3) 0.014(4) 0.013(3) C22 0.090(4) 0.097(4) 0.073(4) 0.003(3) 0.030(3) -0.002(3) C31 0.069(3) 0.075(4) 0.091(4) -0.001(3) -0.011(3) -0.018(3) C32 0.064(3) 0.094(4) 0.115(5) 0.003(4) -0.010(3) 0.018(3) C33 0.063(3) 0.060(3) 0.082(4) -0.012(3) 0.004(3) 0.003(2) C40 0.048(2) 0.052(3) 0.044(3) 0.005(2) 0.002(2) -0.010(2) C41 0.048(2) 0.044(3) 0.055(3) 0.000(2) 0.004(2) -0.004(2) C42 0.073(3) 0.055(3) 0.081(4) 0.009(3) 0.006(3) 0.001(3) C43 0.092(4) 0.057(3) 0.082(4) 0.010(3) 0.015(3) -0.023(3) C44 0.073(3) 0.085(4) 0.079(4) 0.006(3) 0.029(3) -0.027(3) C45 0.056(3) 0.066(3) 0.065(3) 0.002(3) 0.017(3) -0.017(2) C46 0.056(3) 0.044(3) 0.078(4) -0.006(2) 0.010(3) -0.001(2) C47 0.056(3) 0.082(4) 0.115(5) -0.007(3) 0.006(3) 0.013(3) C48 0.077(3) 0.085(4) 0.083(4) -0.013(3) 0.024(3) -0.007(3) C49 0.079(4) 0.078(4) 0.117(5) -0.013(3) 0.059(4) -0.021(3) C50 0.123(6) 0.187(8) 0.120(7) -0.046(6) 0.037(5) 0.011(5) C51 0.118(6) 0.138(7) 0.169(8) -0.027(5) 0.002(6) 0.050(5) C52 0.49(2) 0.097(7) 0.316(18) 0.025(10) 0.304(18) -0.082(12) C53 0.138(7) 0.201(11) 0.240(14) 0.161(12) -0.027(8) -0.076(7) C56 0.212(11) 0.136(8) 0.258(14) 0.083(9) 0.124(11) -0.031(7) _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 N4 2.047(3) . ? Sc1 N2 2.171(4) . ? Sc1 N1 2.206(3) . ? Sc1 C33 2.221(4) . ? Sc1 N3 2.359(4) . ? N1 C2 1.318(5) . ? N1 C11 1.446(5) . ? N2 C4 1.322(6) . ? N2 C6 1.494(6) . ? N3 C7 1.452(6) . ? N3 C32 1.463(6) . ? N3 C31 1.500(5) . ? N4 C40 1.391(5) . ? N4 H4 0.838(18) . ? C1 C2 1.511(6) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.402(6) . ? C3 C4 1.404(6) . ? C3 H3 0.9300 . ? C4 C5 1.515(6) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.520(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C11 C12 1.401(5) . ? C11 C16 1.403(6) . ? C12 C13 1.384(6) . ? C12 C17 1.503(6) . ? C13 C14 1.371(6) . ? C13 H13 0.9300 . ? C14 C15 1.367(6) . ? C14 H14 0.9300 . ? C15 C16 1.382(6) . ? C15 H15 0.9300 . ? C16 C20 1.515(6) . ? C17 C18 1.512(6) . ? C17 C19 1.527(7) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C22 1.518(6) . ? C20 C21 1.532(6) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C40 C41 1.396(5) . ? C40 C45 1.415(5) . ? C41 C42 1.380(6) . ? C41 C46 1.506(5) . ? C42 C43 1.373(6) . ? C42 H42 0.9300 . ? C43 C44 1.362(7) . ? C43 H43 0.9300 . ? C44 C45 1.388(6) . ? C44 H44 0.9300 . ? C45 C49 1.509(6) . ? C46 C47 1.526(6) . ? C46 C48 1.534(6) . ? C46 H46 0.9800 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C51 1.509(8) . ? C49 C50 1.515(8) . ? C49 H49 0.9800 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 C58 1.351(12) . ? C52 C57 1.418(12) . ? C52 C53 1.535(13) . ? C53 C54 1.376(14) . ? C53 H53 0.9300 . ? C54 C55 1.346(15) . ? C54 H54 0.9300 . ? C55 C56 1.518(13) . ? C55 H55 0.9300 . ? C56 C57 1.388(12) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? 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 N4 Sc1 N2 126.23(15) . . ? N4 Sc1 N1 109.12(13) . . ? N2 Sc1 N1 82.63(13) . . ? N4 Sc1 C33 103.75(17) . . ? N2 Sc1 C33 127.25(17) . . ? N1 Sc1 C33 97.34(14) . . ? N4 Sc1 N3 91.94(14) . . ? N2 Sc1 N3 74.04(14) . . ? N1 Sc1 N3 155.10(13) . . ? C33 Sc1 N3 90.10(15) . . ? C2 N1 C11 117.8(3) . . ? C2 N1 Sc1 124.6(3) . . ? C11 N1 Sc1 117.6(2) . . ? C4 N2 C6 117.2(4) . . ? C4 N2 Sc1 125.4(3) . . ? C6 N2 Sc1 116.7(3) . . ? C7 N3 C32 109.4(4) . . ? C7 N3 C31 111.3(4) . . ? C32 N3 C31 106.4(4) . . ? C7 N3 Sc1 102.8(3) . . ? C32 N3 Sc1 118.0(3) . . ? C31 N3 Sc1 108.8(3) . . ? C40 N4 Sc1 153.7(3) . . ? C40 N4 H4 109(3) . . ? Sc1 N4 H4 97(3) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 124.2(4) . . ? N1 C2 C1 120.3(4) . . ? C3 C2 C1 115.5(4) . . ? C4 C3 C2 127.9(4) . . ? C4 C3 H3 116.0 . . ? C2 C3 H3 116.1 . . ? N2 C4 C3 123.1(4) . . ? N2 C4 C5 120.6(5) . . ? C3 C4 C5 116.3(5) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 109.5(4) . . ? N2 C6 H6A 109.8 . . ? C7 C6 H6A 109.8 . . ? N2 C6 H6B 109.8 . . ? C7 C6 H6B 109.8 . . ? H6A C6 H6B 108.2 . . ? N3 C7 C6 109.6(4) . . ? N3 C7 H7A 109.8 . . ? C6 C7 H7A 109.8 . . ? N3 C7 H7B 109.8 . . ? C6 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? C12 C11 C16 120.9(4) . . ? C12 C11 N1 118.1(4) . . ? C16 C11 N1 121.0(4) . . ? C13 C12 C11 117.8(4) . . ? C13 C12 C17 119.3(4) . . ? C11 C12 C17 122.9(4) . . ? C14 C13 C12 121.6(5) . . ? C14 C13 H13 119.2 . . ? C12 C13 H13 119.2 . . ? C15 C14 C13 119.9(5) . . ? C15 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C14 C15 C16 121.3(5) . . ? C14 C15 H15 119.4 . . ? C16 C15 H15 119.4 . . ? C15 C16 C11 118.4(4) . . ? C15 C16 C20 118.2(4) . . ? C11 C16 C20 123.4(4) . . ? C12 C17 C18 111.6(4) . . ? C12 C17 C19 111.8(4) . . ? C18 C17 C19 110.6(4) . . ? C12 C17 H17 107.5 . . ? C18 C17 H17 107.5 . . ? C19 C17 H17 107.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C16 C20 C22 112.2(4) . . ? C16 C20 C21 111.8(4) . . ? C22 C20 C21 110.0(4) . . ? C16 C20 H20 107.5 . . ? C22 C20 H20 107.5 . . ? C21 C20 H20 107.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N3 C32 H32A 109.5 . . ? N3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N3 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? Sc1 C33 H33A 109.5 . . ? Sc1 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? Sc1 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C41 C40 N4 119.7(4) . . ? C41 C40 C45 119.0(4) . . ? N4 C40 C45 121.2(4) . . ? C42 C41 C40 118.9(4) . . ? C42 C41 C46 119.4(4) . . ? C40 C41 C46 121.8(4) . . ? C43 C42 C41 122.8(5) . . ? C43 C42 H42 118.6 . . ? C41 C42 H42 118.6 . . ? C44 C43 C42 118.2(5) . . ? C44 C43 H43 120.9 . . ? C42 C43 H43 120.9 . . ? C43 C44 C45 122.1(5) . . ? C43 C44 H44 118.9 . . ? C45 C44 H44 118.9 . . ? C44 C45 C40 118.9(4) . . ? C44 C45 C49 118.1(4) . . ? C40 C45 C49 123.0(4) . . ? C41 C46 C47 112.5(4) . . ? C41 C46 C48 111.8(4) . . ? C47 C46 C48 109.7(4) . . ? C41 C46 H46 107.5 . . ? C47 C46 H46 107.5 . . ? C48 C46 H46 107.5 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C51 C49 C45 111.1(5) . . ? C51 C49 C50 111.5(5) . . ? C45 C49 C50 114.2(5) . . ? C51 C49 H49 106.5 . . ? C45 C49 H49 106.5 . . ? C50 C49 H49 106.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C58 C52 C57 125.9(15) . . ? C58 C52 C53 127.6(14) . . ? C57 C52 C53 105.7(11) . . ? C54 C53 C52 142.1(15) . . ? C54 C53 H53 108.9 . . ? C52 C53 H53 108.9 . . ? C55 C54 C53 113.5(18) . . ? C55 C54 H54 123.2 . . ? C53 C54 H54 123.3 . . ? C54 C55 C56 102.9(15) . . ? C54 C55 H55 128.5 . . ? C56 C55 H55 128.5 . . ? C57 C56 C55 147.8(13) . . ? C57 C56 H56 106.1 . . ? C55 C56 H56 106.1 . . ? C56 C57 C52 107.3(12) . . ? C56 C57 H57 126.4 . . ? C52 C57 H57 126.3 . . ? C52 C58 H58A 109.5 . . ? C52 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C52 C58 H58C 109.4 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? 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 N4 Sc1 N1 C2 -95.0(3) . . . . ? N2 Sc1 N1 C2 30.9(3) . . . . ? C33 Sc1 N1 C2 157.6(3) . . . . ? N3 Sc1 N1 C2 51.3(5) . . . . ? N4 Sc1 N1 C11 84.0(3) . . . . ? N2 Sc1 N1 C11 -150.2(3) . . . . ? C33 Sc1 N1 C11 -23.4(3) . . . . ? N3 Sc1 N1 C11 -129.8(3) . . . . ? N4 Sc1 N2 C4 74.0(4) . . . . ? N1 Sc1 N2 C4 -34.3(3) . . . . ? C33 Sc1 N2 C4 -127.9(4) . . . . ? N3 Sc1 N2 C4 154.5(4) . . . . ? N4 Sc1 N2 C6 -95.8(4) . . . . ? N1 Sc1 N2 C6 155.9(3) . . . . ? C33 Sc1 N2 C6 62.3(4) . . . . ? N3 Sc1 N2 C6 -15.3(3) . . . . ? N4 Sc1 N3 C7 165.4(3) . . . . ? N2 Sc1 N3 C7 38.1(3) . . . . ? N1 Sc1 N3 C7 17.0(5) . . . . ? C33 Sc1 N3 C7 -90.9(3) . . . . ? N4 Sc1 N3 C32 -74.1(4) . . . . ? N2 Sc1 N3 C32 158.6(4) . . . . ? N1 Sc1 N3 C32 137.6(4) . . . . ? C33 Sc1 N3 C32 29.7(4) . . . . ? N4 Sc1 N3 C31 47.2(3) . . . . ? N2 Sc1 N3 C31 -80.0(3) . . . . ? N1 Sc1 N3 C31 -101.1(4) . . . . ? C33 Sc1 N3 C31 151.0(3) . . . . ? N2 Sc1 N4 C40 -21.3(7) . . . . ? N1 Sc1 N4 C40 73.6(7) . . . . ? C33 Sc1 N4 C40 176.6(7) . . . . ? N3 Sc1 N4 C40 -92.8(7) . . . . ? C11 N1 C2 C3 165.2(4) . . . . ? Sc1 N1 C2 C3 -15.8(6) . . . . ? C11 N1 C2 C1 -14.6(6) . . . . ? Sc1 N1 C2 C1 164.4(3) . . . . ? N1 C2 C3 C4 -13.0(7) . . . . ? C1 C2 C3 C4 166.9(4) . . . . ? C6 N2 C4 C3 -167.8(4) . . . . ? Sc1 N2 C4 C3 22.4(6) . . . . ? C6 N2 C4 C5 10.8(6) . . . . ? Sc1 N2 C4 C5 -158.9(3) . . . . ? C2 C3 C4 N2 9.7(7) . . . . ? C2 C3 C4 C5 -169.0(4) . . . . ? C4 N2 C6 C7 179.6(4) . . . . ? Sc1 N2 C6 C7 -9.8(5) . . . . ? C32 N3 C7 C6 177.5(4) . . . . ? C31 N3 C7 C6 60.1(5) . . . . ? Sc1 N3 C7 C6 -56.3(4) . . . . ? N2 C6 C7 N3 46.2(5) . . . . ? C2 N1 C11 C12 -83.7(4) . . . . ? Sc1 N1 C11 C12 97.3(3) . . . . ? C2 N1 C11 C16 98.4(4) . . . . ? Sc1 N1 C11 C16 -80.7(4) . . . . ? C16 C11 C12 C13 -1.3(6) . . . . ? N1 C11 C12 C13 -179.2(4) . . . . ? C16 C11 C12 C17 177.2(4) . . . . ? N1 C11 C12 C17 -0.7(6) . . . . ? C11 C12 C13 C14 1.3(7) . . . . ? C17 C12 C13 C14 -177.2(4) . . . . ? C12 C13 C14 C15 0.1(8) . . . . ? C13 C14 C15 C16 -1.7(7) . . . . ? C14 C15 C16 C11 1.8(7) . . . . ? C14 C15 C16 C20 -177.8(4) . . . . ? C12 C11 C16 C15 -0.2(6) . . . . ? N1 C11 C16 C15 177.6(4) . . . . ? C12 C11 C16 C20 179.3(4) . . . . ? N1 C11 C16 C20 -2.9(6) . . . . ? C13 C12 C17 C18 -71.9(6) . . . . ? C11 C12 C17 C18 109.6(5) . . . . ? C13 C12 C17 C19 52.5(6) . . . . ? C11 C12 C17 C19 -125.9(4) . . . . ? C15 C16 C20 C22 -59.1(5) . . . . ? C11 C16 C20 C22 121.4(5) . . . . ? C15 C16 C20 C21 65.0(5) . . . . ? C11 C16 C20 C21 -114.5(5) . . . . ? Sc1 N4 C40 C41 -16.1(9) . . . . ? Sc1 N4 C40 C45 164.2(5) . . . . ? N4 C40 C41 C42 178.6(4) . . . . ? C45 C40 C41 C42 -1.7(6) . . . . ? N4 C40 C41 C46 -0.6(6) . . . . ? C45 C40 C41 C46 179.1(4) . . . . ? C40 C41 C42 C43 0.2(7) . . . . ? C46 C41 C42 C43 179.4(4) . . . . ? C41 C42 C43 C44 1.4(8) . . . . ? C42 C43 C44 C45 -1.4(8) . . . . ? C43 C44 C45 C40 -0.1(8) . . . . ? C43 C44 C45 C49 -179.3(5) . . . . ? C41 C40 C45 C44 1.7(6) . . . . ? N4 C40 C45 C44 -178.6(4) . . . . ? C41 C40 C45 C49 -179.2(5) . . . . ? N4 C40 C45 C49 0.5(7) . . . . ? C42 C41 C46 C47 57.5(6) . . . . ? C40 C41 C46 C47 -123.4(5) . . . . ? C42 C41 C46 C48 -66.5(5) . . . . ? C40 C41 C46 C48 112.7(5) . . . . ? C44 C45 C49 C51 72.3(7) . . . . ? C40 C45 C49 C51 -106.8(6) . . . . ? C44 C45 C49 C50 -54.9(7) . . . . ? C40 C45 C49 C50 126.0(5) . . . . ? C58 C52 C53 C54 175.1(17) . . . . ? C57 C52 C53 C54 4.5(18) . . . . ? C52 C53 C54 C55 -8(3) . . . . ? C53 C54 C55 C56 6.8(19) . . . . ? C54 C55 C56 C57 -8(3) . . . . ? C55 C56 C57 C52 5(2) . . . . ? C58 C52 C57 C56 -172.0(12) . . . . ? C53 C52 C57 C56 -1.2(11) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.536 _refine_diff_density_min -0.300 _refine_diff_density_rms 0.055 #===END data_cd29556 _database_code_depnum_ccdc_archive 'CCDC 765866' #TrackingRef 'CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H69 N6 Sc' _chemical_formula_weight 763.04 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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.451(4) _cell_length_b 11.1475(16) _cell_length_c 34.342(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.936(3) _cell_angle_gamma 90.00 _cell_volume 9369(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1060 _cell_measurement_theta_min 4.332 _cell_measurement_theta_max 28.822 _exptl_crystal_description prismatic _exptl_crystal_colour orange _exptl_crystal_size_max 0.390 _exptl_crystal_size_mid 0.278 _exptl_crystal_size_min 0.151 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.082 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3312 _exptl_absorpt_coefficient_mu 0.193 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.5426 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24126 _diffrn_reflns_av_R_equivalents 0.1539 _diffrn_reflns_av_sigmaI/netI 0.2545 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 25.50 _reflns_number_total 8709 _reflns_number_gt 2821 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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 [0.00000+1.00000exp(2.00(sin\q/\l)^2^)]/ [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0804P)^2^+0.0000sin\q/\l] where P = 0.33333Fo^2^ + 0.66667Fc^2^ ; _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 8709 _refine_ls_number_parameters 467 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.2281 _refine_ls_R_factor_gt 0.0759 _refine_ls_wR_factor_ref 0.2445 _refine_ls_wR_factor_gt 0.1797 _refine_ls_goodness_of_fit_ref 0.898 _refine_ls_restrained_S_all 0.922 _refine_ls_shift/su_max 0.116 _refine_ls_shift/su_mean 0.046 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 0.40614(5) 0.62070(10) 0.58039(4) 0.0548(4) Uani 1 1 d . . . N1 N 0.3372(2) 0.5769(4) 0.60648(16) 0.0580(14) Uani 1 1 d . . . N2 N 0.3399(2) 0.6558(5) 0.52520(15) 0.0613(15) Uani 1 1 d . . . N3 N 0.4483(2) 0.7247(4) 0.53582(15) 0.0618(14) Uani 1 1 d . . . N4 N 0.4448(2) 0.7535(5) 0.63015(17) 0.0678(15) Uani 1 1 d . . . N5 N 0.5422(3) 0.9911(6) 0.7131(2) 0.099(2) Uani 1 1 d . . . N6 N 0.44893(19) 0.4809(4) 0.58540(15) 0.0604(14) Uani 1 1 d . . . C1 C 0.2539(3) 0.4583(7) 0.6039(2) 0.107(3) Uani 1 1 d . . . H1A H 0.2596 0.3735 0.6021 0.161 Uiso 1 1 calc R . . H1B H 0.2167 0.4775 0.5900 0.161 Uiso 1 1 calc R . . H1C H 0.2615 0.4814 0.6318 0.161 Uiso 1 1 calc R . . C2 C 0.2912(3) 0.5241(6) 0.5846(2) 0.072(2) Uani 1 1 d . . . C3 C 0.2744(3) 0.5254(6) 0.5415(2) 0.076(2) Uani 1 1 d . . . H3 H 0.2456 0.4740 0.5296 0.091 Uiso 1 1 calc R . . C4 C 0.2943(3) 0.5916(6) 0.5143(2) 0.0665(19) Uani 1 1 d . . . C5 C 0.2594(3) 0.5874(7) 0.4715(2) 0.099(3) Uani 1 1 d . . . H5A H 0.2503 0.6676 0.4619 0.148 Uiso 1 1 calc R . . H5B H 0.2265 0.5437 0.4704 0.148 Uiso 1 1 calc R . . H5C H 0.2790 0.5482 0.4549 0.148 Uiso 1 1 calc R . . C6 C 0.3519(3) 0.7315(7) 0.4949(2) 0.088(2) Uani 1 1 d . . . H6A H 0.3217 0.7862 0.4845 0.105 Uiso 1 1 calc R . . H6B H 0.3558 0.6824 0.4725 0.105 Uiso 1 1 calc R . . C7 C 0.4038(3) 0.8030(6) 0.5117(2) 0.077(2) Uani 1 1 d . . . H7A H 0.4151 0.8388 0.4895 0.093 Uiso 1 1 calc R . . H7B H 0.3968 0.8672 0.5287 0.093 Uiso 1 1 calc R . . C11 C 0.3448(2) 0.5889(6) 0.6489(2) 0.0624(18) Uani 1 1 d . . . C12 C 0.3255(2) 0.6932(6) 0.6636(2) 0.0645(18) Uani 1 1 d . . . C13 C 0.3336(3) 0.7068(7) 0.7050(2) 0.084(2) Uani 1 1 d . . . H13 H 0.3196 0.7740 0.7147 0.100 Uiso 1 1 calc R . . C14 C 0.3621(3) 0.6226(8) 0.7319(2) 0.089(2) Uani 1 1 d . . . H14 H 0.3683 0.6343 0.7596 0.106 Uiso 1 1 calc R . . C15 C 0.3814(3) 0.5216(8) 0.7177(2) 0.087(2) Uani 1 1 d . . . H15 H 0.4002 0.4647 0.7361 0.104 Uiso 1 1 calc R . . C16 C 0.3734(3) 0.5020(7) 0.6762(2) 0.078(2) Uani 1 1 d . . . C17 C 0.3937(4) 0.3863(8) 0.6622(2) 0.109(3) Uani 1 1 d . . . H17 H 0.3861 0.3899 0.6326 0.131 Uiso 1 1 calc R . . C18 C 0.3643(5) 0.2751(8) 0.6727(3) 0.172(5) Uani 1 1 d . . . H18A H 0.3740 0.2651 0.7016 0.258 Uiso 1 1 calc R . . H18B H 0.3752 0.2052 0.6606 0.258 Uiso 1 1 calc R . . H18C H 0.3255 0.2856 0.6626 0.258 Uiso 1 1 calc R . . C19 C 0.4552(4) 0.3727(9) 0.6799(3) 0.176(5) Uani 1 1 d . . . H19A H 0.4734 0.4403 0.6721 0.264 Uiso 1 1 calc R . . H19B H 0.4672 0.3004 0.6698 0.264 Uiso 1 1 calc R . . H19C H 0.4638 0.3690 0.7089 0.264 Uiso 1 1 calc R . . C20 C 0.2931(3) 0.7874(6) 0.6343(2) 0.075(2) Uani 1 1 d . . . H20 H 0.3016 0.7772 0.6084 0.090 Uiso 1 1 calc R . . C21 C 0.3084(3) 0.9155(6) 0.6487(2) 0.109(3) Uani 1 1 d . . . H21A H 0.2980 0.9299 0.6732 0.164 Uiso 1 1 calc R . . H21B H 0.2896 0.9709 0.6282 0.164 Uiso 1 1 calc R . . H21C H 0.3471 0.9262 0.6539 0.164 Uiso 1 1 calc R . . C22 C 0.2326(3) 0.7714(8) 0.6268(3) 0.133(4) Uani 1 1 d . . . H22A H 0.2214 0.6984 0.6120 0.200 Uiso 1 1 calc R . . H22B H 0.2139 0.8381 0.6114 0.200 Uiso 1 1 calc R . . H22C H 0.2238 0.7675 0.6522 0.200 Uiso 1 1 calc R . . C31 C 0.4976(3) 0.7979(6) 0.5523(2) 0.089(2) Uani 1 1 d . . . H31A H 0.5107 0.8278 0.5305 0.133 Uiso 1 1 calc R . . H31B H 0.5254 0.7494 0.5699 0.133 Uiso 1 1 calc R . . H31C H 0.4889 0.8640 0.5673 0.133 Uiso 1 1 calc R . . C32 C 0.4624(3) 0.6308(6) 0.5100(2) 0.084(2) Uani 1 1 d . . . H32A H 0.4317 0.5785 0.5001 0.126 Uiso 1 1 calc R . . H32B H 0.4930 0.5852 0.5257 0.126 Uiso 1 1 calc R . . H32C H 0.4718 0.6677 0.4876 0.126 Uiso 1 1 calc R . . C33 C 0.4391(3) 0.8734(8) 0.6265(2) 0.084(2) Uani 1 1 d . . . H33 H 0.4122 0.9027 0.6045 0.101 Uiso 1 1 calc R . . C34 C 0.4695(3) 0.9550(7) 0.6527(2) 0.084(2) Uani 1 1 d . . . H34 H 0.4633 1.0367 0.6480 0.101 Uiso 1 1 calc R . . C35 C 0.5100(3) 0.9164(7) 0.6863(3) 0.079(2) Uani 1 1 d . . . C36 C 0.5147(3) 0.7930(7) 0.6915(2) 0.087(2) Uani 1 1 d . . . H36 H 0.5395 0.7610 0.7143 0.104 Uiso 1 1 calc R . . C37 C 0.4827(3) 0.7188(7) 0.6631(3) 0.088(2) Uani 1 1 d . . . H37 H 0.4880 0.6367 0.6672 0.106 Uiso 1 1 calc R . . C38 C 0.5831(3) 0.9484(7) 0.7491(2) 0.108(3) Uani 1 1 d . . . H38A H 0.5669 0.8905 0.7630 0.161 Uiso 1 1 calc R . . H38B H 0.5967 1.0148 0.7669 0.161 Uiso 1 1 calc R . . H38C H 0.6128 0.9118 0.7412 0.161 Uiso 1 1 calc R . . C39 C 0.5403(4) 1.1192(7) 0.7060(3) 0.156(4) Uani 1 1 d . . . H39A H 0.5441 1.1349 0.6794 0.234 Uiso 1 1 calc R . . H39B H 0.5695 1.1574 0.7258 0.234 Uiso 1 1 calc R . . H39C H 0.5059 1.1504 0.7080 0.234 Uiso 1 1 calc R . . C40 C 0.4726(2) 0.3732(6) 0.58301(18) 0.0565(16) Uani 1 1 d . . . C41 C 0.4428(3) 0.2728(6) 0.5630(2) 0.0642(18) Uani 1 1 d . . . C42 C 0.4682(3) 0.1646(6) 0.5603(2) 0.078(2) Uani 1 1 d . . . H42 H 0.4473 0.1010 0.5468 0.094 Uiso 1 1 calc R . . C43 C 0.5234(3) 0.1483(6) 0.5772(2) 0.085(2) Uani 1 1 d . . . H43 H 0.5400 0.0751 0.5751 0.102 Uiso 1 1 calc R . . C44 C 0.5533(3) 0.2440(6) 0.5972(2) 0.077(2) Uani 1 1 d . . . H44 H 0.5907 0.2343 0.6086 0.093 Uiso 1 1 calc R . . C45 C 0.5297(3) 0.3550(5) 0.60110(19) 0.0602(17) Uani 1 1 d . . . C46 C 0.5654(3) 0.4573(6) 0.6225(2) 0.079(2) Uani 1 1 d . . . H46 H 0.5409 0.5233 0.6247 0.094 Uiso 1 1 calc R . . C47 C 0.5995(3) 0.4275(8) 0.6654(2) 0.120(3) Uani 1 1 d . . . H47A H 0.5759 0.4011 0.6812 0.180 Uiso 1 1 calc R . . H47B H 0.6191 0.4977 0.6776 0.180 Uiso 1 1 calc R . . H47C H 0.6250 0.3649 0.6644 0.180 Uiso 1 1 calc R . . C48 C 0.6028(3) 0.5040(7) 0.5971(2) 0.101(3) Uani 1 1 d . . . H48A H 0.6243 0.4390 0.5914 0.151 Uiso 1 1 calc R . . H48B H 0.6265 0.5651 0.6120 0.151 Uiso 1 1 calc R . . H48C H 0.5807 0.5369 0.5721 0.151 Uiso 1 1 calc R . . C49 C 0.3823(3) 0.2857(6) 0.5431(2) 0.081(2) Uani 1 1 d . . . H49 H 0.3705 0.3585 0.5543 0.097 Uiso 1 1 calc R . . C50 C 0.3703(3) 0.3045(9) 0.4994(3) 0.137(4) Uani 1 1 d . . . H50A H 0.3902 0.3731 0.4942 0.205 Uiso 1 1 calc R . . H50B H 0.3318 0.3179 0.4883 0.205 Uiso 1 1 calc R . . H50C H 0.3811 0.2348 0.4870 0.205 Uiso 1 1 calc R . . C51 C 0.3470(3) 0.1829(8) 0.5516(3) 0.148(4) Uani 1 1 d . . . H51A H 0.3093 0.1980 0.5378 0.222 Uiso 1 1 calc R . . H51B H 0.3513 0.1775 0.5802 0.222 Uiso 1 1 calc R . . H51C H 0.3582 0.1088 0.5421 0.222 Uiso 1 1 calc R . . C52 C 0.2278(6) 0.3620(13) 0.7123(4) 0.209(6) Uiso 1 1 d D . . C53 C 0.2168(5) 0.4773(12) 0.7124(4) 0.219(6) Uiso 1 1 d D . . H53 H 0.2385 0.5311 0.7306 0.262 Uiso 1 1 calc R . . C54 C 0.1693(6) 0.5122(12) 0.6824(5) 0.222(6) Uiso 1 1 d D . . H54 H 0.1594 0.5926 0.6813 0.266 Uiso 1 1 calc R . . C55 C 0.1361(6) 0.4337(14) 0.6541(4) 0.227(6) Uiso 1 1 d D . . H55 H 0.1053 0.4571 0.6339 0.272 Uiso 1 1 calc R . . C56 C 0.1544(7) 0.3206(14) 0.6601(5) 0.261(8) Uiso 1 1 d D . . H56 H 0.1314 0.2639 0.6442 0.314 Uiso 1 1 calc R . . C57 C 0.2001(5) 0.2749(11) 0.6848(4) 0.204(5) Uiso 1 1 d D . . H57 H 0.2118 0.1962 0.6839 0.245 Uiso 1 1 calc R . . C58 C 0.2737(7) 0.3078(17) 0.7387(6) 0.396(13) Uiso 1 1 d D . . H58A H 0.2818 0.2343 0.7269 0.595 Uiso 1 1 calc R . . H58B H 0.2662 0.2910 0.7640 0.595 Uiso 1 1 calc R . . H58C H 0.3044 0.3610 0.7430 0.595 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 0.0584(7) 0.0494(7) 0.0561(8) 0.0026(7) 0.0152(6) 0.0069(6) N1 0.064(4) 0.062(3) 0.051(4) 0.006(3) 0.021(3) 0.009(3) N2 0.067(4) 0.069(4) 0.048(3) 0.015(3) 0.017(3) 0.017(3) N3 0.080(4) 0.057(3) 0.055(4) -0.002(3) 0.029(3) 0.007(3) N4 0.078(4) 0.069(4) 0.056(4) -0.012(3) 0.019(3) 0.002(3) N5 0.117(5) 0.071(5) 0.090(5) -0.016(4) -0.005(4) 0.002(4) N6 0.065(3) 0.043(3) 0.074(4) 0.000(3) 0.021(3) 0.010(3) C1 0.083(6) 0.146(8) 0.097(6) 0.010(6) 0.031(5) -0.030(5) C2 0.063(5) 0.076(5) 0.085(6) -0.004(4) 0.032(5) 0.003(4) C3 0.068(5) 0.086(5) 0.070(5) -0.008(4) 0.011(4) -0.008(4) C4 0.061(5) 0.083(5) 0.052(5) -0.001(4) 0.008(4) 0.010(4) C5 0.094(6) 0.119(7) 0.071(6) 0.006(5) 0.000(5) 0.003(5) C6 0.086(6) 0.099(6) 0.073(5) 0.014(5) 0.013(5) 0.019(5) C7 0.111(6) 0.063(5) 0.065(5) 0.015(4) 0.038(5) 0.010(5) C11 0.059(4) 0.068(5) 0.066(5) 0.013(4) 0.027(4) 0.007(3) C12 0.051(4) 0.081(5) 0.061(5) 0.009(4) 0.014(4) 0.008(4) C13 0.095(6) 0.097(6) 0.062(5) 0.003(5) 0.026(5) 0.001(5) C14 0.099(6) 0.106(6) 0.057(5) 0.008(5) 0.014(4) -0.007(5) C15 0.089(6) 0.107(7) 0.067(6) 0.040(5) 0.026(5) 0.014(5) C16 0.078(5) 0.091(6) 0.073(6) 0.027(5) 0.035(4) 0.017(4) C17 0.148(8) 0.103(7) 0.092(6) 0.042(6) 0.058(6) 0.063(6) C18 0.249(13) 0.090(7) 0.181(11) 0.022(7) 0.066(10) 0.037(8) C19 0.160(10) 0.149(9) 0.242(13) 0.105(9) 0.094(9) 0.084(8) C20 0.067(5) 0.085(6) 0.076(5) 0.006(4) 0.027(4) 0.021(4) C21 0.133(7) 0.085(6) 0.111(7) 0.004(5) 0.035(6) 0.032(5) C22 0.092(7) 0.161(9) 0.141(9) 0.050(7) 0.021(6) 0.036(6) C31 0.086(5) 0.096(6) 0.094(6) -0.022(5) 0.044(5) -0.030(5) C32 0.093(5) 0.081(5) 0.085(5) -0.005(5) 0.038(4) 0.005(4) C33 0.101(6) 0.091(6) 0.064(5) 0.001(5) 0.029(4) 0.021(5) C34 0.110(6) 0.067(5) 0.071(6) -0.014(5) 0.018(5) 0.013(5) C35 0.097(6) 0.061(5) 0.082(6) -0.008(4) 0.028(5) 0.014(4) C36 0.090(6) 0.077(6) 0.085(6) 0.003(5) 0.011(5) 0.005(5) C37 0.115(7) 0.070(5) 0.087(6) 0.007(5) 0.042(6) 0.011(5) C38 0.115(7) 0.122(7) 0.071(6) -0.011(5) 0.000(5) 0.008(5) C39 0.190(10) 0.067(6) 0.161(10) -0.029(6) -0.035(8) 0.016(6) C40 0.065(4) 0.049(4) 0.061(4) 0.002(4) 0.026(3) 0.002(4) C41 0.070(5) 0.048(4) 0.075(5) 0.001(4) 0.021(4) -0.002(4) C42 0.094(6) 0.048(4) 0.095(6) -0.003(4) 0.030(5) -0.005(4) C43 0.099(6) 0.055(5) 0.100(6) 0.004(4) 0.026(5) 0.016(4) C44 0.071(5) 0.075(5) 0.080(5) 0.001(4) 0.012(4) 0.019(4) C45 0.067(4) 0.051(4) 0.066(4) -0.001(3) 0.025(4) 0.012(3) C46 0.072(5) 0.083(5) 0.079(6) -0.027(4) 0.018(4) 0.013(4) C47 0.134(7) 0.153(8) 0.064(6) -0.033(6) 0.011(5) -0.026(6) C48 0.102(6) 0.093(6) 0.107(7) -0.014(5) 0.028(5) -0.017(5) C49 0.084(6) 0.068(5) 0.088(6) -0.010(4) 0.019(5) -0.004(4) C50 0.093(7) 0.169(9) 0.128(9) 0.019(8) -0.004(6) 0.003(6) C51 0.095(7) 0.130(8) 0.225(12) 0.013(8) 0.057(7) -0.039(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 N6 1.881(5) . ? Sc1 N2 2.198(5) . ? Sc1 N1 2.232(5) . ? Sc1 N4 2.271(5) . ? Sc1 N3 2.396(5) . ? N1 C2 1.341(8) . ? N1 C11 1.424(7) . ? N2 C4 1.327(7) . ? N2 C6 1.437(8) . ? N3 C31 1.473(7) . ? N3 C32 1.478(7) . ? N3 C7 1.488(7) . ? N4 C37 1.327(8) . ? N4 C33 1.347(8) . ? N5 C35 1.341(8) . ? N5 C39 1.448(9) . ? N5 C38 1.461(8) . ? N6 C40 1.357(7) . ? C1 C2 1.489(9) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.427(9) . ? C3 C4 1.390(9) . ? C3 H3 0.9300 . ? C4 C5 1.494(8) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 C7 1.514(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C11 C16 1.405(8) . ? C11 C12 1.408(8) . ? C12 C13 1.388(8) . ? C12 C20 1.529(8) . ? C13 C14 1.374(9) . ? C13 H13 0.9300 . ? C14 C15 1.369(9) . ? C14 H14 0.9300 . ? C15 C16 1.400(9) . ? C15 H15 0.9300 . ? C16 C17 1.516(10) . ? C17 C19 1.524(11) . ? C17 C18 1.541(11) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C22 1.500(9) . ? C20 C21 1.526(9) . ? C20 H20 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.361(9) . ? C33 H33 0.9300 . ? C34 C35 1.389(9) . ? C34 H34 0.9300 . ? C35 C36 1.389(9) . ? C36 C37 1.365(9) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 C41 1.421(8) . ? C40 C45 1.428(8) . ? C41 C42 1.383(8) . ? C41 C49 1.510(8) . ? C42 C43 1.377(8) . ? C42 H42 0.9300 . ? C43 C44 1.381(8) . ? C43 H43 0.9300 . ? C44 C45 1.397(8) . ? C44 H44 0.9300 . ? C45 C46 1.516(8) . ? C46 C47 1.528(9) . ? C46 C48 1.548(9) . ? C46 H46 0.9800 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 C50 1.461(10) . ? C49 C51 1.534(9) . ? C49 H49 0.9800 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 C53 1.316(12) . ? C52 C57 1.401(12) . ? C52 C58 1.404(13) . ? C53 C54 1.409(12) . ? C53 H53 0.9300 . ? C54 C55 1.406(13) . ? C54 H54 0.9300 . ? C55 C56 1.341(13) . ? C55 H55 0.9300 . ? C56 C57 1.337(13) . ? C56 H56 0.9300 . ? C57 H57 0.9300 . ? C58 H58A 0.9709 . ? C58 H58B 0.9712 . ? C58 H58C 0.9708 . ? 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 N6 Sc1 N2 120.9(2) . . ? N6 Sc1 N1 106.34(19) . . ? N2 Sc1 N1 83.3(2) . . ? N6 Sc1 N4 110.5(2) . . ? N2 Sc1 N4 127.2(2) . . ? N1 Sc1 N4 93.8(2) . . ? N6 Sc1 N3 96.3(2) . . ? N2 Sc1 N3 74.6(2) . . ? N1 Sc1 N3 154.35(18) . . ? N4 Sc1 N3 89.28(19) . . ? C2 N1 C11 117.8(6) . . ? C2 N1 Sc1 122.2(4) . . ? C11 N1 Sc1 119.4(4) . . ? C4 N2 C6 117.1(6) . . ? C4 N2 Sc1 123.4(4) . . ? C6 N2 Sc1 117.7(4) . . ? C31 N3 C32 107.5(5) . . ? C31 N3 C7 109.1(5) . . ? C32 N3 C7 110.7(5) . . ? C31 N3 Sc1 120.4(4) . . ? C32 N3 Sc1 105.4(4) . . ? C7 N3 Sc1 103.5(4) . . ? C37 N4 C33 113.7(6) . . ? C37 N4 Sc1 121.0(5) . . ? C33 N4 Sc1 124.3(5) . . ? C35 N5 C39 120.7(7) . . ? C35 N5 C38 122.5(7) . . ? C39 N5 C38 116.6(7) . . ? C40 N6 Sc1 169.6(5) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 122.9(6) . . ? N1 C2 C1 122.2(7) . . ? C3 C2 C1 114.8(7) . . ? C4 C3 C2 130.0(7) . . ? C4 C3 H3 115.0 . . ? C2 C3 H3 115.0 . . ? N2 C4 C3 123.3(6) . . ? N2 C4 C5 122.2(7) . . ? C3 C4 C5 114.5(7) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.4 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? N2 C6 C7 111.6(6) . . ? N2 C6 H6A 109.3 . . ? C7 C6 H6A 109.3 . . ? N2 C6 H6B 109.3 . . ? C7 C6 H6B 109.3 . . ? H6A C6 H6B 107.9 . . ? N3 C7 C6 110.8(5) . . ? N3 C7 H7A 109.4 . . ? C6 C7 H7A 109.5 . . ? N3 C7 H7B 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C16 C11 C12 119.9(7) . . ? C16 C11 N1 121.2(6) . . ? C12 C11 N1 118.8(6) . . ? C13 C12 C11 119.2(7) . . ? C13 C12 C20 120.0(7) . . ? C11 C12 C20 120.7(6) . . ? C14 C13 C12 121.0(8) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C15 C14 C13 119.8(7) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? C14 C15 C16 121.6(7) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? C15 C16 C11 118.3(7) . . ? C15 C16 C17 119.4(7) . . ? C11 C16 C17 122.3(7) . . ? C16 C17 C19 111.0(8) . . ? C16 C17 C18 112.4(7) . . ? C19 C17 C18 109.8(7) . . ? C16 C17 H17 107.9 . . ? C19 C17 H17 107.8 . . ? C18 C17 H17 107.8 . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.6 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.4 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.4 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C22 C20 C21 109.0(6) . . ? C22 C20 C12 112.0(6) . . ? C21 C20 C12 112.7(6) . . ? C22 C20 H20 107.6 . . ? C21 C20 H20 107.7 . . ? C12 C20 H20 107.7 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.4 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.4 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.4 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N3 C32 H32A 109.5 . . ? N3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N3 C32 H32C 109.4 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N4 C33 C34 125.1(7) . . ? N4 C33 H33 117.5 . . ? C34 C33 H33 117.4 . . ? C33 C34 C35 120.0(7) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? N5 C35 C36 120.8(8) . . ? N5 C35 C34 123.5(7) . . ? C36 C35 C34 115.6(8) . . ? C37 C36 C35 119.6(8) . . ? C37 C36 H36 120.2 . . ? C35 C36 H36 120.2 . . ? N4 C37 C36 125.8(7) . . ? N4 C37 H37 117.1 . . ? C36 C37 H37 117.1 . . ? N5 C38 H38A 109.5 . . ? N5 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? N5 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N5 C39 H39A 109.6 . . ? N5 C39 H39B 109.4 . . ? H39A C39 H39B 109.5 . . ? N5 C39 H39C 109.4 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N6 C40 C41 122.6(6) . . ? N6 C40 C45 121.0(6) . . ? C41 C40 C45 116.3(6) . . ? C42 C41 C40 121.4(6) . . ? C42 C41 C49 119.4(6) . . ? C40 C41 C49 119.2(6) . . ? C43 C42 C41 122.0(7) . . ? C43 C42 H42 119.0 . . ? C41 C42 H42 119.0 . . ? C42 C43 C44 117.8(7) . . ? C42 C43 H43 121.1 . . ? C44 C43 H43 121.1 . . ? C43 C44 C45 122.6(7) . . ? C43 C44 H44 118.7 . . ? C45 C44 H44 118.7 . . ? C44 C45 C40 119.8(6) . . ? C44 C45 C46 119.7(6) . . ? C40 C45 C46 120.4(5) . . ? C45 C46 C47 114.2(6) . . ? C45 C46 C48 111.1(6) . . ? C47 C46 C48 110.0(6) . . ? C45 C46 H46 107.1 . . ? C47 C46 H46 107.0 . . ? C48 C46 H46 107.1 . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.4 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 C41 112.2(6) . . ? C50 C49 C51 109.6(7) . . ? C41 C49 C51 114.8(7) . . ? C50 C49 H49 106.6 . . ? C41 C49 H49 106.6 . . ? C51 C49 H49 106.6 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.4 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C53 C52 C57 127.6(14) . . ? C53 C52 C58 124.0(14) . . ? C57 C52 C58 108.2(12) . . ? C52 C53 C54 114.1(13) . . ? C52 C53 H53 123.0 . . ? C54 C53 H53 123.0 . . ? C55 C54 C53 124.5(13) . . ? C55 C54 H54 117.8 . . ? C53 C54 H54 117.8 . . ? C56 C55 C54 111.2(13) . . ? C56 C55 H55 124.5 . . ? C54 C55 H55 124.3 . . ? C57 C56 C55 131.3(15) . . ? C57 C56 H56 114.3 . . ? C55 C56 H56 114.3 . . ? C56 C57 C52 110.6(12) . . ? C56 C57 H57 124.7 . . ? C52 C57 H57 124.7 . . ? C52 C58 H58A 110.6 . . ? C52 C58 H58B 110.9 . . ? H58A C58 H58B 108.3 . . ? C52 C58 H58C 110.5 . . ? H58A C58 H58C 108.3 . . ? H58B C58 H58C 108.2 . . ? 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 N6 Sc1 N1 C2 -85.2(5) . . . . ? N2 Sc1 N1 C2 35.1(5) . . . . ? N4 Sc1 N1 C2 162.1(5) . . . . ? N3 Sc1 N1 C2 65.8(7) . . . . ? N6 Sc1 N1 C11 85.5(5) . . . . ? N2 Sc1 N1 C11 -154.2(5) . . . . ? N4 Sc1 N1 C11 -27.2(5) . . . . ? N3 Sc1 N1 C11 -123.5(5) . . . . ? N6 Sc1 N2 C4 68.3(5) . . . . ? N1 Sc1 N2 C4 -36.8(5) . . . . ? N4 Sc1 N2 C4 -126.6(5) . . . . ? N3 Sc1 N2 C4 156.4(5) . . . . ? N6 Sc1 N2 C6 -96.1(5) . . . . ? N1 Sc1 N2 C6 158.8(5) . . . . ? N4 Sc1 N2 C6 69.0(5) . . . . ? N3 Sc1 N2 C6 -8.0(5) . . . . ? N6 Sc1 N3 C31 -87.1(5) . . . . ? N2 Sc1 N3 C31 152.5(5) . . . . ? N1 Sc1 N3 C31 120.8(6) . . . . ? N4 Sc1 N3 C31 23.4(5) . . . . ? N6 Sc1 N3 C32 34.4(4) . . . . ? N2 Sc1 N3 C32 -86.0(4) . . . . ? N1 Sc1 N3 C32 -117.7(5) . . . . ? N4 Sc1 N3 C32 144.9(4) . . . . ? N6 Sc1 N3 C7 150.8(4) . . . . ? N2 Sc1 N3 C7 30.4(4) . . . . ? N1 Sc1 N3 C7 -1.3(7) . . . . ? N4 Sc1 N3 C7 -98.7(4) . . . . ? N6 Sc1 N4 C37 -17.2(6) . . . . ? N2 Sc1 N4 C37 176.4(5) . . . . ? N1 Sc1 N4 C37 91.8(5) . . . . ? N3 Sc1 N4 C37 -113.7(5) . . . . ? N6 Sc1 N4 C33 151.3(5) . . . . ? N2 Sc1 N4 C33 -15.1(6) . . . . ? N1 Sc1 N4 C33 -99.7(5) . . . . ? N3 Sc1 N4 C33 54.8(6) . . . . ? N2 Sc1 N6 C40 -13(3) . . . . ? N1 Sc1 N6 C40 79(2) . . . . ? N4 Sc1 N6 C40 179(9) . . . . ? N3 Sc1 N6 C40 -89(2) . . . . ? C11 N1 C2 C3 168.8(6) . . . . ? Sc1 N1 C2 C3 -20.4(9) . . . . ? C11 N1 C2 C1 -11.9(9) . . . . ? Sc1 N1 C2 C1 158.9(5) . . . . ? N1 C2 C3 C4 -11.2(12) . . . . ? C1 C2 C3 C4 169.4(7) . . . . ? C6 N2 C4 C3 -172.4(6) . . . . ? Sc1 N2 C4 C3 23.1(9) . . . . ? C6 N2 C4 C5 6.0(9) . . . . ? Sc1 N2 C4 C5 -158.5(5) . . . . ? C2 C3 C4 N2 10.1(12) . . . . ? C2 C3 C4 C5 -168.4(7) . . . . ? C4 N2 C6 C7 177.9(6) . . . . ? Sc1 N2 C6 C7 -16.7(7) . . . . ? C31 N3 C7 C6 -178.8(5) . . . . ? C32 N3 C7 C6 63.0(7) . . . . ? Sc1 N3 C7 C6 -49.5(6) . . . . ? N2 C6 C7 N3 46.5(8) . . . . ? C2 N1 C11 C16 93.2(7) . . . . ? Sc1 N1 C11 C16 -77.9(7) . . . . ? C2 N1 C11 C12 -90.1(7) . . . . ? Sc1 N1 C11 C12 98.8(6) . . . . ? C16 C11 C12 C13 -2.0(10) . . . . ? N1 C11 C12 C13 -178.7(6) . . . . ? C16 C11 C12 C20 -178.6(6) . . . . ? N1 C11 C12 C20 4.7(9) . . . . ? C11 C12 C13 C14 2.7(11) . . . . ? C20 C12 C13 C14 179.3(6) . . . . ? C12 C13 C14 C15 -2.1(11) . . . . ? C13 C14 C15 C16 0.8(12) . . . . ? C14 C15 C16 C11 -0.2(11) . . . . ? C14 C15 C16 C17 -177.6(7) . . . . ? C12 C11 C16 C15 0.8(10) . . . . ? N1 C11 C16 C15 177.4(6) . . . . ? C12 C11 C16 C17 178.1(7) . . . . ? N1 C11 C16 C17 -5.2(10) . . . . ? C15 C16 C17 C19 -59.6(9) . . . . ? C11 C16 C17 C19 123.1(8) . . . . ? C15 C16 C17 C18 63.7(11) . . . . ? C11 C16 C17 C18 -113.5(8) . . . . ? C13 C12 C20 C22 -80.0(9) . . . . ? C11 C12 C20 C22 96.6(8) . . . . ? C13 C12 C20 C21 43.4(9) . . . . ? C11 C12 C20 C21 -140.0(6) . . . . ? C37 N4 C33 C34 2.2(10) . . . . ? Sc1 N4 C33 C34 -167.1(5) . . . . ? N4 C33 C34 C35 -0.5(12) . . . . ? C39 N5 C35 C36 175.0(8) . . . . ? C38 N5 C35 C36 -0.7(12) . . . . ? C39 N5 C35 C34 -6.6(12) . . . . ? C38 N5 C35 C34 177.7(7) . . . . ? C33 C34 C35 N5 179.1(7) . . . . ? C33 C34 C35 C36 -2.5(11) . . . . ? N5 C35 C36 C37 -177.8(7) . . . . ? C34 C35 C36 C37 3.7(11) . . . . ? C33 N4 C37 C36 -0.8(11) . . . . ? Sc1 N4 C37 C36 168.9(6) . . . . ? C35 C36 C37 N4 -2.2(12) . . . . ? Sc1 N6 C40 C41 -22(3) . . . . ? Sc1 N6 C40 C45 158(2) . . . . ? N6 C40 C41 C42 178.8(6) . . . . ? C45 C40 C41 C42 -1.6(9) . . . . ? N6 C40 C41 C49 0.6(9) . . . . ? C45 C40 C41 C49 -179.9(6) . . . . ? C40 C41 C42 C43 0.4(11) . . . . ? C49 C41 C42 C43 178.6(7) . . . . ? C41 C42 C43 C44 0.3(11) . . . . ? C42 C43 C44 C45 0.2(11) . . . . ? C43 C44 C45 C40 -1.5(10) . . . . ? C43 C44 C45 C46 -178.2(7) . . . . ? N6 C40 C45 C44 -178.3(6) . . . . ? C41 C40 C45 C44 2.1(9) . . . . ? N6 C40 C45 C46 -1.7(9) . . . . ? C41 C40 C45 C46 178.8(6) . . . . ? C44 C45 C46 C47 -55.4(9) . . . . ? C40 C45 C46 C47 128.0(7) . . . . ? C44 C45 C46 C48 69.7(8) . . . . ? C40 C45 C46 C48 -106.9(7) . . . . ? C42 C41 C49 C50 -78.7(9) . . . . ? C40 C41 C49 C50 99.5(8) . . . . ? C42 C41 C49 C51 47.3(10) . . . . ? C40 C41 C49 C51 -134.5(7) . . . . ? C57 C52 C53 C54 4(3) . . . . ? C58 C52 C53 C54 178.3(17) . . . . ? C52 C53 C54 C55 -1(2) . . . . ? C53 C54 C55 C56 2(2) . . . . ? C54 C55 C56 C57 -7(3) . . . . ? C55 C56 C57 C52 10(3) . . . . ? C53 C52 C57 C56 -8(3) . . . . ? C58 C52 C57 C56 177.1(16) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.605 _refine_diff_density_min -0.287 _refine_diff_density_rms 0.054