# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Daniel J. Mindiola' _publ_contact_author_email mindiola@indiana.edu loop_ _publ_author_name B.F.Wicker H.Park M.Pink D.J.Mindiola data_08086 _database_code_depnum_ccdc_archive 'CCDC 813281' #TrackingRef '- 08086.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C61 H81 N5 P2 Sc, 0.5 C5 H12' _chemical_formula_sum 'C63.50 H87 N5 P2 Sc' _chemical_formula_weight 1027.28 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' P P 0.1023 0.0942 '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 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8793(8) _cell_length_b 15.5474(10) _cell_length_c 18.2839(12) _cell_angle_alpha 80.9090(10) _cell_angle_beta 78.1520(10) _cell_angle_gamma 72.5010(10) _cell_volume 3135.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3750 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 22.1 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.088 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1108 _exptl_absorpt_coefficient_mu 0.208 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_correction_T_min 0.9635 _exptl_absorpt_correction_T_max 0.9775 _exptl_absorpt_process_details 'SADABS, R. Blessing; 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_details '0.30 degree frames measured for 60 seconds each' _diffrn_measurement_method 'omega and phi scans' _diffrn_measurement_device 'APEX Kappa Duo' _diffrn_measurement_device_type Kappa _diffrn_detector 'CCD area detector' _diffrn_detector_type 'Bruker APEXII' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 40612 _diffrn_reflns_av_R_equivalents 0.0837 _diffrn_reflns_av_sigmaI/netI 0.0973 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 25.71 _reflns_number_total 11890 _reflns_number_gt 6828 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II v.2.2 (Bruker, 2007)' _computing_cell_refinement 'APEX II v.2.2 (Bruker, 2007)' _computing_data_reduction 'APEX II v.2.2 (Bruker, 2007)' _computing_structure_solution 'SIR-2004 (Burla et al., 2005)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Bruker, 2008)' _computing_publication_material 'SHELXTL (Bruker, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.1110P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11890 _refine_ls_number_parameters 678 _refine_ls_number_restraints 58 _refine_ls_R_factor_all 0.1279 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.2106 _refine_ls_wR_factor_gt 0.1780 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.057 _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 0.39239(6) 0.32289(5) 0.28215(4) 0.0257(2) Uani 1 1 d . . . P1 P 0.62252(9) 0.29615(7) 0.18979(6) 0.0304(3) Uani 1 1 d . . . P2 P 0.28007(9) 0.35303(7) 0.43401(5) 0.0269(3) Uani 1 1 d . . . N1 N 0.5050(3) 0.3727(2) 0.33651(17) 0.0278(7) Uani 1 1 d . . . N2 N 0.2755(3) 0.2400(2) 0.27917(17) 0.0285(7) Uani 1 1 d . . . N3 N 0.4794(3) 0.1741(2) 0.33549(17) 0.0305(8) Uani 1 1 d . . . N4 N 0.2647(3) 0.0062(2) 0.2962(2) 0.0399(9) Uani 1 1 d . . . H4N H 0.3162 0.0040 0.2550 0.048 Uiso 1 1 d R . . N5 N 0.3438(3) 0.4346(2) 0.20606(18) 0.0330(8) Uani 1 1 d . . . H5N H 0.3981 0.4627 0.2056 0.040 Uiso 1 1 calc R . . C1 C 0.6548(4) 0.3162(3) 0.0860(2) 0.0359(10) Uani 1 1 d . . . H1A H 0.7405 0.3168 0.0715 0.043 Uiso 1 1 calc R . . C2 C 0.5782(4) 0.4074(3) 0.0556(2) 0.0402(11) Uani 1 1 d . . . H2A H 0.5949 0.4132 0.0006 0.060 Uiso 1 1 calc R . . H2B H 0.5972 0.4565 0.0739 0.060 Uiso 1 1 calc R . . H2C H 0.4933 0.4109 0.0729 0.060 Uiso 1 1 calc R . . C3 C 0.6405(4) 0.2380(3) 0.0508(2) 0.0485(12) Uani 1 1 d . . . H3A H 0.6573 0.2493 -0.0041 0.073 Uiso 1 1 calc R . . H3B H 0.5584 0.2333 0.0666 0.073 Uiso 1 1 calc R . . H3C H 0.6968 0.1812 0.0673 0.073 Uiso 1 1 calc R . . C4 C 0.7534(4) 0.2026(3) 0.2153(2) 0.0397(11) Uani 1 1 d . . . H4A H 0.7514 0.2045 0.2700 0.048 Uiso 1 1 calc R . . C5 C 0.8756(4) 0.2130(4) 0.1763(3) 0.0561(14) Uani 1 1 d . . . H5A H 0.9386 0.1653 0.1979 0.084 Uiso 1 1 calc R . . H5B H 0.8818 0.2725 0.1835 0.084 Uiso 1 1 calc R . . H5C H 0.8851 0.2080 0.1225 0.084 Uiso 1 1 calc R . . C6 C 0.7446(4) 0.1077(3) 0.2086(3) 0.0492(12) Uani 1 1 d . . . H6A H 0.7965 0.0626 0.2400 0.074 Uiso 1 1 calc R . . H6B H 0.7701 0.0946 0.1561 0.074 Uiso 1 1 calc R . . H6C H 0.6616 0.1056 0.2254 0.074 Uiso 1 1 calc R . . C7 C 0.6472(3) 0.3939(3) 0.2214(2) 0.0316(9) Uani 1 1 d . . . C8 C 0.7268(4) 0.4411(3) 0.1802(2) 0.0381(10) Uani 1 1 d . . . H8A H 0.7691 0.4226 0.1327 0.046 Uiso 1 1 calc R . . C9 C 0.7468(4) 0.5140(3) 0.2057(3) 0.0403(11) Uani 1 1 d . . . C10 C 0.8373(4) 0.5612(3) 0.1614(3) 0.0533(13) Uani 1 1 d . . . H10A H 0.8848 0.5263 0.1198 0.080 Uiso 1 1 calc R . . H10B H 0.8903 0.5657 0.1943 0.080 Uiso 1 1 calc R . . H10C H 0.7956 0.6221 0.1413 0.080 Uiso 1 1 calc R . . C11 C 0.6804(4) 0.5413(3) 0.2746(3) 0.0404(11) Uani 1 1 d . . . H11A H 0.6907 0.5916 0.2932 0.048 Uiso 1 1 calc R . . C12 C 0.6003(3) 0.4969(3) 0.3160(2) 0.0350(10) Uani 1 1 d . . . H12A H 0.5552 0.5183 0.3621 0.042 Uiso 1 1 calc R . . C13 C 0.5834(3) 0.4207(3) 0.2921(2) 0.0302(9) Uani 1 1 d . . . C14 C 0.5162(3) 0.3522(3) 0.4132(2) 0.0274(9) Uani 1 1 d . . . C15 C 0.6240(3) 0.3416(3) 0.4379(2) 0.0335(10) Uani 1 1 d . . . H15A H 0.6884 0.3569 0.4035 0.040 Uiso 1 1 calc R . . C16 C 0.6391(4) 0.3095(3) 0.5113(2) 0.0369(10) Uani 1 1 d . . . H16A H 0.7142 0.3019 0.5257 0.044 Uiso 1 1 calc R . . C17 C 0.5472(4) 0.2879(3) 0.5644(2) 0.0368(10) Uani 1 1 d . . . C18 C 0.5643(4) 0.2529(3) 0.6446(2) 0.0512(13) Uani 1 1 d . . . H18A H 0.6419 0.2072 0.6447 0.077 Uiso 1 1 calc R . . H18B H 0.5002 0.2255 0.6695 0.077 Uiso 1 1 calc R . . H18C H 0.5620 0.3032 0.6716 0.077 Uiso 1 1 calc R . . C19 C 0.4395(4) 0.3014(3) 0.5406(2) 0.0347(10) Uani 1 1 d . . . H19A H 0.3748 0.2883 0.5761 0.042 Uiso 1 1 calc R . . C20 C 0.4209(3) 0.3333(3) 0.4669(2) 0.0275(9) Uani 1 1 d . . . C21 C 0.2013(3) 0.2797(3) 0.5028(2) 0.0309(9) Uani 1 1 d . . . H21A H 0.2159 0.2842 0.5539 0.037 Uiso 1 1 calc R . . C22 C 0.2544(4) 0.1813(3) 0.4866(2) 0.0388(10) Uani 1 1 d . . . H22A H 0.2184 0.1424 0.5260 0.058 Uiso 1 1 calc R . . H22B H 0.3412 0.1639 0.4854 0.058 Uiso 1 1 calc R . . H22C H 0.2380 0.1742 0.4378 0.058 Uiso 1 1 calc R . . C23 C 0.0663(4) 0.3105(3) 0.5043(2) 0.0419(11) Uani 1 1 d . . . H23A H 0.0283 0.2711 0.5421 0.063 Uiso 1 1 calc R . . H23B H 0.0493 0.3072 0.4548 0.063 Uiso 1 1 calc R . . H23C H 0.0345 0.3732 0.5171 0.063 Uiso 1 1 calc R . . C24 C 0.1957(4) 0.4695(3) 0.4592(2) 0.0323(9) Uani 1 1 d . . . H24A H 0.1115 0.4799 0.4515 0.039 Uiso 1 1 calc R . . C25 C 0.1896(4) 0.4831(3) 0.5408(2) 0.0461(12) Uani 1 1 d . . . H25A H 0.1368 0.5433 0.5511 0.069 Uiso 1 1 calc R . . H25B H 0.2701 0.4781 0.5497 0.069 Uiso 1 1 calc R . . H25C H 0.1581 0.4367 0.5740 0.069 Uiso 1 1 calc R . . C26 C 0.2461(4) 0.5390(3) 0.4050(3) 0.0459(12) Uani 1 1 d . . . H26A H 0.1959 0.6002 0.4146 0.069 Uiso 1 1 calc R . . H26B H 0.2472 0.5290 0.3532 0.069 Uiso 1 1 calc R . . H26C H 0.3279 0.5326 0.4122 0.069 Uiso 1 1 calc R . . C27 C 0.1550(3) 0.2462(3) 0.3007(2) 0.0278(9) Uani 1 1 d . . . C28 C 0.0580(3) 0.3275(3) 0.3091(2) 0.0301(9) Uani 1 1 d . . . C29 C 0.0740(3) 0.4206(3) 0.2924(2) 0.0325(9) Uani 1 1 d . . . H29A H -0.0035 0.4654 0.3043 0.049 Uiso 1 1 calc R . . H29B H 0.1066 0.4309 0.2390 0.049 Uiso 1 1 calc R . . H29C H 0.1295 0.4267 0.3230 0.049 Uiso 1 1 calc R . . C30 C -0.0558(4) 0.3172(3) 0.3339(2) 0.0352(10) Uani 1 1 d . . . H30A H -0.1213 0.3703 0.3388 0.042 Uiso 1 1 calc R . . C31 C -0.0796(4) 0.2323(3) 0.3522(3) 0.0402(11) Uani 1 1 d . . . H31A H -0.1590 0.2289 0.3710 0.048 Uiso 1 1 calc R . . C32 C 0.0121(4) 0.1547(3) 0.3427(2) 0.0375(10) Uani 1 1 d . . . H32A H -0.0027 0.0969 0.3544 0.045 Uiso 1 1 calc R . . C33 C 0.1288(3) 0.1620(3) 0.3154(2) 0.0310(9) Uani 1 1 d . . . C34 C 0.2400(3) 0.0924(3) 0.2976(2) 0.0311(9) Uani 1 1 d . . . C35 C 0.3364(3) 0.1425(3) 0.2729(2) 0.0322(9) Uani 1 1 d . . . C36 C 0.3935(4) 0.1257(3) 0.1901(2) 0.0408(11) Uani 1 1 d . . . H36A H 0.4531 0.1596 0.1723 0.061 Uiso 1 1 calc R . . H36B H 0.3311 0.1461 0.1586 0.061 Uiso 1 1 calc R . . H36C H 0.4324 0.0608 0.1872 0.061 Uiso 1 1 calc R . . C37 C 0.4363(3) 0.1102(3) 0.3194(2) 0.0312(9) Uani 1 1 d . . . C38 C 0.4845(4) 0.0185(3) 0.3417(3) 0.0427(11) Uani 1 1 d . . . H38A H 0.4549 -0.0260 0.3280 0.051 Uiso 1 1 calc R . . C39 C 0.5747(4) -0.0068(3) 0.3833(3) 0.0529(13) Uani 1 1 d . . . H39A H 0.6077 -0.0690 0.3992 0.063 Uiso 1 1 calc R . . C40 C 0.6173(4) 0.0586(3) 0.4020(3) 0.0490(12) Uani 1 1 d . . . H40A H 0.6785 0.0425 0.4320 0.059 Uiso 1 1 calc R . . C41 C 0.5698(4) 0.1475(3) 0.3763(2) 0.0355(10) Uani 1 1 d . . . H41A H 0.6013 0.1923 0.3876 0.043 Uiso 1 1 calc R . . C42 C 0.1702(4) -0.0352(3) 0.3139(3) 0.0366(10) Uani 1 1 d . . . C43 C 0.1353(4) -0.0681(3) 0.3889(3) 0.0434(11) Uani 1 1 d . . . C44 C 0.1940(5) -0.0568(3) 0.4502(3) 0.0531(13) Uani 1 1 d . . . H44A H 0.1620 -0.0868 0.4977 0.080 Uiso 1 1 calc R . . H44B H 0.1780 0.0079 0.4548 0.080 Uiso 1 1 calc R . . H44C H 0.2806 -0.0841 0.4383 0.080 Uiso 1 1 calc R . . C45 C 0.0412(4) -0.1073(3) 0.4043(3) 0.0502(12) Uani 1 1 d . . . H45A H 0.0157 -0.1297 0.4545 0.060 Uiso 1 1 calc R . . C46 C -0.0156(4) -0.1143(3) 0.3478(3) 0.0523(13) Uani 1 1 d . . . H46A H -0.0807 -0.1405 0.3593 0.063 Uiso 1 1 calc R . . C47 C 0.0219(4) -0.0834(3) 0.2747(3) 0.0491(12) Uani 1 1 d . . . H47A H -0.0176 -0.0890 0.2363 0.059 Uiso 1 1 calc R . . C48 C 0.1161(4) -0.0440(3) 0.2560(3) 0.0400(11) Uani 1 1 d . . . C49 C 0.1568(5) -0.0108(3) 0.1771(3) 0.0538(13) Uani 1 1 d . . . H49A H 0.2433 -0.0375 0.1636 0.081 Uiso 1 1 calc R . . H49B H 0.1392 0.0554 0.1724 0.081 Uiso 1 1 calc R . . H49C H 0.1149 -0.0283 0.1435 0.081 Uiso 1 1 calc R . . C50 C 0.2740(3) 0.4923(3) 0.1543(2) 0.0329(10) Uani 1 1 d . . . C51 C 0.2489(3) 0.5888(3) 0.1525(2) 0.0334(10) Uani 1 1 d . . . C52 C 0.1726(4) 0.6446(3) 0.1045(2) 0.0401(11) Uani 1 1 d . . . H52A H 0.1542 0.7085 0.1043 0.048 Uiso 1 1 calc R . . C53 C 0.1230(4) 0.6105(3) 0.0575(3) 0.0456(12) Uani 1 1 d . . . H53A H 0.0702 0.6499 0.0262 0.055 Uiso 1 1 calc R . . C54 C 0.1522(4) 0.5176(3) 0.0574(2) 0.0414(11) Uani 1 1 d . . . H54A H 0.1208 0.4937 0.0238 0.050 Uiso 1 1 calc R . . C55 C 0.2253(4) 0.4578(3) 0.1042(2) 0.0348(10) Uani 1 1 d . . . C56 C 0.3031(4) 0.6311(3) 0.2004(2) 0.0420(11) Uani 1 1 d . . . H56A H 0.3142 0.5891 0.2474 0.050 Uiso 1 1 calc R . . C57 C 0.2243(6) 0.7229(4) 0.2239(4) 0.087(2) Uani 1 1 d . . . H57A H 0.1437 0.7181 0.2460 0.130 Uiso 1 1 calc R . . H57B H 0.2200 0.7680 0.1799 0.130 Uiso 1 1 calc R . . H57C H 0.2586 0.7416 0.2611 0.130 Uiso 1 1 calc R . . C58 C 0.4273(5) 0.6391(4) 0.1615(3) 0.0595(14) Uani 1 1 d . . . H58A H 0.4793 0.5791 0.1498 0.089 Uiso 1 1 calc R . . H58B H 0.4621 0.6636 0.1949 0.089 Uiso 1 1 calc R . . H58C H 0.4200 0.6798 0.1149 0.089 Uiso 1 1 calc R . . C59 C 0.2529(4) 0.3572(3) 0.0976(2) 0.0445(11) Uani 1 1 d . . . H59A H 0.3030 0.3230 0.1363 0.053 Uiso 1 1 calc R . . C60 C 0.3240(5) 0.3327(4) 0.0194(3) 0.0618(15) Uani 1 1 d . . . H60A H 0.3953 0.3548 0.0088 0.093 Uiso 1 1 calc R . . H60B H 0.2735 0.3610 -0.0189 0.093 Uiso 1 1 calc R . . H60C H 0.3484 0.2667 0.0187 0.093 Uiso 1 1 calc R . . C61 C 0.1390(5) 0.3250(4) 0.1110(3) 0.0548(13) Uani 1 1 d . . . H61A H 0.0912 0.3415 0.1598 0.082 Uiso 1 1 calc R . . H61B H 0.1615 0.2590 0.1106 0.082 Uiso 1 1 calc R . . H61C H 0.0919 0.3540 0.0711 0.082 Uiso 1 1 calc R . . C1S C 0.256(3) 0.182(2) 0.7600(15) 0.101(9) Uiso 0.25 1 d PDU A -1 H1S1 H 0.2915 0.2159 0.7159 0.151 Uiso 0.25 1 calc PR A -1 H1S2 H 0.1770 0.2197 0.7805 0.151 Uiso 0.25 1 calc PR A -1 H1S3 H 0.2482 0.1266 0.7453 0.151 Uiso 0.25 1 calc PR A -1 C2S C 0.324(2) 0.1616(18) 0.8098(13) 0.084(5) Uiso 0.25 1 d PDU A -1 H2S1 H 0.3303 0.2230 0.8121 0.101 Uiso 0.25 1 calc PR A -1 H2S2 H 0.3994 0.1323 0.7779 0.101 Uiso 0.25 1 calc PR A -1 C3S C 0.353(2) 0.125(2) 0.8748(13) 0.103(8) Uiso 0.25 1 d PDU A -1 H3S1 H 0.3416 0.0638 0.8793 0.123 Uiso 0.25 1 calc PR A -1 H3S2 H 0.2865 0.1587 0.9111 0.123 Uiso 0.25 1 calc PR A -1 C4S C 0.451(2) 0.111(2) 0.9069(15) 0.115(9) Uiso 0.25 1 d PDU A -1 H4S1 H 0.5176 0.0911 0.8656 0.138 Uiso 0.25 1 calc PR A -1 H4S2 H 0.4504 0.1737 0.9125 0.138 Uiso 0.25 1 calc PR A -1 C5S C 0.492(3) 0.064(2) 0.9673(19) 0.151(14) Uiso 0.25 1 d PDU A -1 H5S1 H 0.5679 0.0746 0.9701 0.226 Uiso 0.25 1 calc PR A -1 H5S2 H 0.5045 -0.0009 0.9641 0.226 Uiso 0.25 1 calc PR A -1 H5S3 H 0.4337 0.0824 1.0123 0.226 Uiso 0.25 1 calc PR A -1 C6S C 0.193(2) 0.2218(19) 0.7452(13) 0.084(5) Uiso 0.25 1 d PDU B -2 H6S1 H 0.2608 0.2370 0.7106 0.126 Uiso 0.25 1 calc PR B -2 H6S2 H 0.1323 0.2777 0.7592 0.126 Uiso 0.25 1 calc PR B -2 H6S3 H 0.1586 0.1866 0.7206 0.126 Uiso 0.25 1 calc PR B -2 C7S C 0.231(3) 0.174(2) 0.8058(14) 0.114(9) Uiso 0.25 1 d PDU B -2 H7S1 H 0.2556 0.1121 0.7892 0.137 Uiso 0.25 1 calc PR B -2 H7S2 H 0.3068 0.1891 0.8020 0.137 Uiso 0.25 1 calc PR B -2 C8S C 0.207(3) 0.154(2) 0.8784(14) 0.133(9) Uiso 0.25 1 d PDU B -2 H8S1 H 0.2838 0.1097 0.8868 0.160 Uiso 0.25 1 calc PR B -2 H8S2 H 0.2094 0.2102 0.8956 0.160 Uiso 0.25 1 calc PR B -2 C9S C 0.137(3) 0.127(3) 0.9347(16) 0.162(10) Uiso 0.25 1 d PDU B -2 H9S1 H 0.1344 0.1738 0.9665 0.194 Uiso 0.25 1 calc PR B -2 H9S2 H 0.1993 0.0737 0.9521 0.194 Uiso 0.25 1 calc PR B -2 C10S C 0.048(3) 0.102(3) 0.975(2) 0.162(10) Uiso 0.25 1 d PDU B -2 H10D H 0.0339 0.1223 1.0255 0.243 Uiso 0.25 1 calc PR B -2 H10E H 0.0661 0.0362 0.9795 0.243 Uiso 0.25 1 calc PR B -2 H10F H -0.0234 0.1299 0.9520 0.243 Uiso 0.25 1 calc PR B -2 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 0.0239(4) 0.0261(4) 0.0252(4) -0.0027(3) -0.0047(3) -0.0037(3) P1 0.0271(5) 0.0324(6) 0.0271(6) -0.0026(4) -0.0033(4) -0.0028(5) P2 0.0232(5) 0.0303(6) 0.0243(5) -0.0032(4) -0.0043(4) -0.0028(4) N1 0.0249(17) 0.0326(19) 0.0245(17) -0.0031(14) -0.0046(13) -0.0056(14) N2 0.0274(17) 0.0244(18) 0.0316(18) -0.0038(14) -0.0059(14) -0.0028(14) N3 0.0288(18) 0.0315(19) 0.0293(18) -0.0051(15) -0.0050(14) -0.0047(15) N4 0.036(2) 0.032(2) 0.048(2) -0.0066(17) 0.0019(17) -0.0095(17) N5 0.0314(18) 0.033(2) 0.0325(19) 0.0006(15) -0.0067(15) -0.0069(15) C1 0.031(2) 0.043(3) 0.028(2) -0.0019(19) -0.0032(17) -0.0039(19) C2 0.042(3) 0.045(3) 0.029(2) 0.0012(19) -0.0051(19) -0.006(2) C3 0.060(3) 0.053(3) 0.028(2) -0.006(2) -0.008(2) -0.006(2) C4 0.033(2) 0.041(3) 0.038(2) -0.001(2) -0.0084(19) 0.000(2) C5 0.028(2) 0.073(4) 0.052(3) 0.001(3) -0.003(2) 0.003(2) C6 0.050(3) 0.039(3) 0.047(3) -0.005(2) -0.009(2) 0.005(2) C7 0.025(2) 0.035(2) 0.032(2) -0.0037(18) -0.0058(17) -0.0039(18) C8 0.031(2) 0.046(3) 0.033(2) 0.004(2) -0.0029(18) -0.009(2) C9 0.033(2) 0.040(3) 0.046(3) 0.008(2) -0.009(2) -0.013(2) C10 0.055(3) 0.057(3) 0.054(3) 0.008(2) -0.012(2) -0.029(3) C11 0.038(2) 0.037(3) 0.050(3) -0.005(2) -0.015(2) -0.009(2) C12 0.030(2) 0.033(2) 0.041(2) -0.0059(19) -0.0068(19) -0.0061(19) C13 0.0206(19) 0.035(2) 0.034(2) 0.0006(18) -0.0089(16) -0.0056(17) C14 0.0202(19) 0.028(2) 0.034(2) -0.0079(17) -0.0069(16) -0.0022(16) C15 0.021(2) 0.036(2) 0.043(3) -0.0093(19) -0.0038(18) -0.0035(18) C16 0.030(2) 0.037(3) 0.046(3) -0.014(2) -0.017(2) -0.0024(19) C17 0.036(2) 0.036(3) 0.036(2) -0.0098(19) -0.0142(19) 0.002(2) C18 0.048(3) 0.061(3) 0.039(3) -0.005(2) -0.020(2) 0.001(2) C19 0.034(2) 0.038(3) 0.028(2) -0.0067(18) -0.0078(18) -0.0022(19) C20 0.025(2) 0.026(2) 0.029(2) -0.0060(17) -0.0077(16) 0.0004(17) C21 0.029(2) 0.035(2) 0.028(2) -0.0021(18) -0.0019(17) -0.0087(18) C22 0.038(2) 0.036(3) 0.038(2) 0.002(2) -0.0038(19) -0.009(2) C23 0.033(2) 0.048(3) 0.042(3) 0.000(2) -0.004(2) -0.013(2) C24 0.027(2) 0.034(2) 0.033(2) -0.0071(18) -0.0069(17) -0.0011(18) C25 0.046(3) 0.049(3) 0.037(3) -0.019(2) -0.011(2) 0.007(2) C26 0.049(3) 0.035(3) 0.049(3) -0.009(2) 0.003(2) -0.009(2) C27 0.027(2) 0.032(2) 0.023(2) -0.0023(17) -0.0080(16) -0.0033(17) C28 0.027(2) 0.033(2) 0.029(2) -0.0070(18) -0.0078(17) -0.0039(18) C29 0.029(2) 0.031(2) 0.034(2) -0.0004(18) -0.0080(17) -0.0018(18) C30 0.032(2) 0.035(2) 0.038(2) -0.0118(19) -0.0087(19) -0.0029(19) C31 0.027(2) 0.041(3) 0.054(3) -0.014(2) -0.005(2) -0.007(2) C32 0.032(2) 0.032(2) 0.049(3) -0.008(2) -0.005(2) -0.010(2) C33 0.028(2) 0.029(2) 0.035(2) -0.0052(18) -0.0067(17) -0.0053(18) C34 0.031(2) 0.026(2) 0.036(2) -0.0016(18) -0.0077(17) -0.0064(18) C35 0.029(2) 0.027(2) 0.040(2) -0.0051(18) -0.0072(18) -0.0050(18) C36 0.040(2) 0.038(3) 0.042(3) -0.008(2) -0.004(2) -0.007(2) C37 0.027(2) 0.029(2) 0.033(2) -0.0019(18) -0.0040(17) -0.0020(18) C38 0.041(3) 0.027(2) 0.059(3) 0.000(2) -0.021(2) -0.002(2) C39 0.059(3) 0.030(3) 0.068(3) 0.004(2) -0.027(3) -0.003(2) C40 0.051(3) 0.044(3) 0.050(3) -0.002(2) -0.029(2) 0.001(2) C41 0.035(2) 0.035(2) 0.034(2) -0.0064(19) -0.0120(19) -0.002(2) C42 0.035(2) 0.025(2) 0.048(3) -0.0071(19) -0.005(2) -0.0054(19) C43 0.041(3) 0.031(2) 0.057(3) -0.007(2) -0.010(2) -0.008(2) C44 0.061(3) 0.051(3) 0.050(3) -0.004(2) -0.010(2) -0.021(3) C45 0.054(3) 0.045(3) 0.052(3) -0.003(2) -0.005(2) -0.018(2) C46 0.048(3) 0.049(3) 0.065(3) -0.005(3) -0.003(3) -0.025(2) C47 0.043(3) 0.044(3) 0.063(3) -0.013(2) -0.014(2) -0.010(2) C48 0.038(2) 0.030(2) 0.049(3) -0.007(2) -0.007(2) -0.003(2) C49 0.058(3) 0.053(3) 0.055(3) -0.009(3) -0.014(3) -0.017(3) C50 0.027(2) 0.036(2) 0.028(2) 0.0033(18) -0.0018(17) -0.0034(18) C51 0.030(2) 0.033(2) 0.032(2) 0.0014(18) -0.0012(18) -0.0066(19) C52 0.037(2) 0.034(3) 0.041(3) 0.007(2) -0.004(2) -0.004(2) C53 0.031(2) 0.054(3) 0.044(3) 0.018(2) -0.011(2) -0.008(2) C54 0.033(2) 0.058(3) 0.034(2) 0.006(2) -0.0093(19) -0.016(2) C55 0.032(2) 0.043(3) 0.027(2) 0.0037(19) -0.0044(18) -0.011(2) C56 0.051(3) 0.032(2) 0.039(3) -0.005(2) -0.009(2) -0.005(2) C57 0.092(5) 0.055(4) 0.116(5) -0.039(4) -0.049(4) 0.014(3) C58 0.065(3) 0.078(4) 0.046(3) -0.005(3) -0.014(3) -0.032(3) C59 0.052(3) 0.047(3) 0.038(3) -0.002(2) -0.017(2) -0.015(2) C60 0.058(3) 0.075(4) 0.053(3) -0.021(3) -0.012(3) -0.009(3) C61 0.071(4) 0.061(3) 0.044(3) -0.006(2) -0.014(3) -0.032(3) _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 N5 2.061(3) . ? Sc1 N2 2.172(3) . ? Sc1 N1 2.188(3) . ? Sc1 N3 2.374(3) . ? Sc1 P1 2.8532(12) . ? Sc1 P2 2.8676(12) . ? P1 C7 1.828(4) . ? P1 C1 1.853(4) . ? P1 C4 1.864(4) . ? P2 C20 1.816(4) . ? P2 C21 1.861(4) . ? P2 C24 1.865(4) . ? N1 C14 1.412(5) . ? N1 C13 1.414(5) . ? N2 C27 1.383(5) . ? N2 C35 1.482(5) . ? N3 C37 1.341(5) . ? N3 C41 1.358(5) . ? N4 C34 1.285(5) . ? N4 C42 1.414(5) . ? N4 H4N 0.8667 . ? N5 C50 1.412(5) . ? N5 H5N 0.8800 . ? C1 C2 1.526(6) . ? C1 C3 1.529(6) . ? C1 H1A 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C5 1.524(6) . ? C4 C6 1.535(6) . ? C4 H4A 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.396(6) . ? C7 C13 1.415(5) . ? C8 C9 1.391(6) . ? C8 H8A 0.9500 . ? C9 C11 1.397(6) . ? C9 C10 1.509(6) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.374(6) . ? C11 H11A 0.9500 . ? C12 C13 1.407(6) . ? C12 H12A 0.9500 . ? C14 C15 1.400(5) . ? C14 C20 1.409(5) . ? C15 C16 1.384(6) . ? C15 H15A 0.9500 . ? C16 C17 1.388(6) . ? C16 H16A 0.9500 . ? C17 C19 1.382(6) . ? C17 C18 1.515(6) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.398(5) . ? C19 H19A 0.9500 . ? C21 C22 1.521(6) . ? C21 C23 1.526(5) . ? C21 H21A 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C26 1.523(6) . ? C24 C25 1.523(5) . ? C24 H24A 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C33 1.408(6) . ? C27 C28 1.436(5) . ? C28 C30 1.383(5) . ? C28 C29 1.492(6) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.408(6) . ? C30 H30A 0.9500 . ? C31 C32 1.368(6) . ? C31 H31A 0.9500 . ? C32 C33 1.405(5) . ? C32 H32A 0.9500 . ? C33 C34 1.448(5) . ? C34 C35 1.530(6) . ? C35 C37 1.518(6) . ? C35 C36 1.555(6) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.395(6) . ? C38 C39 1.367(6) . ? C38 H38A 0.9500 . ? C39 C40 1.378(7) . ? C39 H39A 0.9500 . ? C40 C41 1.372(6) . ? C40 H40A 0.9500 . ? C41 H41A 0.9500 . ? C42 C48 1.389(6) . ? C42 C43 1.410(6) . ? C43 C45 1.388(6) . ? C43 C44 1.494(6) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.378(7) . ? C45 H45A 0.9500 . ? C46 C47 1.377(7) . ? C46 H46A 0.9500 . ? C47 C48 1.390(6) . ? C47 H47A 0.9500 . ? C48 C49 1.486(6) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C55 1.421(6) . ? C50 C51 1.435(6) . ? C51 C52 1.398(6) . ? C51 C56 1.512(6) . ? C52 C53 1.381(6) . ? C52 H52A 0.9500 . ? C53 C54 1.381(6) . ? C53 H53A 0.9500 . ? C54 C55 1.387(6) . ? C54 H54A 0.9500 . ? C55 C59 1.518(6) . ? C56 C57 1.524(6) . ? C56 C58 1.533(6) . ? C56 H56A 1.0000 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C61 1.540(6) . ? C59 C60 1.545(6) . ? C59 H59A 1.0000 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C1S C2S 1.275(15) . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 0.9800 . ? C2S C3S 1.301(15) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C3S C4S 1.352(16) . ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? C4S C5S 1.324(16) . ? C4S H4S1 0.9900 . ? C4S H4S2 0.9900 . ? C5S H5S1 0.9800 . ? C5S H5S2 0.9800 . ? C5S H5S3 0.9800 . ? C6S C7S 1.312(16) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? C7S C8S 1.307(15) . ? C7S H7S1 0.9900 . ? C7S H7S2 0.9900 . ? C8S C9S 1.280(14) . ? C8S H8S1 0.9900 . ? C8S H8S2 0.9900 . ? C9S C10S 1.282(15) . ? C9S H9S1 0.9900 . ? C9S H9S2 0.9900 . ? C10S H10D 0.9800 . ? C10S H10E 0.9800 . ? C10S H10F 0.9800 . ? 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 N5 Sc1 N2 105.41(13) . . ? N5 Sc1 N1 98.21(13) . . ? N2 Sc1 N1 153.59(12) . . ? N5 Sc1 N3 162.45(12) . . ? N2 Sc1 N3 72.05(12) . . ? N1 Sc1 N3 88.83(12) . . ? N5 Sc1 P1 84.19(9) . . ? N2 Sc1 P1 121.68(9) . . ? N1 Sc1 P1 71.82(8) . . ? N3 Sc1 P1 82.77(8) . . ? N5 Sc1 P2 113.38(9) . . ? N2 Sc1 P2 89.33(9) . . ? N1 Sc1 P2 70.26(8) . . ? N3 Sc1 P2 84.12(8) . . ? P1 Sc1 P2 139.98(4) . . ? C7 P1 C1 103.70(19) . . ? C7 P1 C4 102.03(19) . . ? C1 P1 C4 104.66(19) . . ? C7 P1 Sc1 92.06(12) . . ? C1 P1 Sc1 126.93(14) . . ? C4 P1 Sc1 121.24(14) . . ? C20 P2 C21 103.63(18) . . ? C20 P2 C24 103.12(18) . . ? C21 P2 C24 103.01(18) . . ? C20 P2 Sc1 93.88(12) . . ? C21 P2 Sc1 127.50(13) . . ? C24 P2 Sc1 120.69(13) . . ? C14 N1 C13 115.5(3) . . ? C14 N1 Sc1 124.7(2) . . ? C13 N1 Sc1 119.4(2) . . ? C27 N2 C35 105.7(3) . . ? C27 N2 Sc1 136.6(3) . . ? C35 N2 Sc1 115.2(2) . . ? C37 N3 C41 118.1(3) . . ? C37 N3 Sc1 114.5(2) . . ? C41 N3 Sc1 127.4(3) . . ? C34 N4 C42 118.9(3) . . ? C34 N4 H4N 95.5 . . ? C42 N4 H4N 126.3 . . ? C50 N5 Sc1 155.9(3) . . ? C50 N5 H5N 102.0 . . ? Sc1 N5 H5N 102.0 . . ? C2 C1 C3 111.3(4) . . ? C2 C1 P1 112.5(3) . . ? C3 C1 P1 110.0(3) . . ? C2 C1 H1A 107.6 . . ? C3 C1 H1A 107.6 . . ? P1 C1 H1A 107.6 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C5 C4 C6 110.3(4) . . ? C5 C4 P1 115.4(3) . . ? C6 C4 P1 113.7(3) . . ? C5 C4 H4A 105.5 . . ? C6 C4 H4A 105.5 . . ? P1 C4 H4A 105.5 . . ? 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 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C13 119.2(4) . . ? C8 C7 P1 123.5(3) . . ? C13 C7 P1 117.3(3) . . ? C9 C8 C7 122.9(4) . . ? C9 C8 H8A 118.6 . . ? C7 C8 H8A 118.6 . . ? C8 C9 C11 117.1(4) . . ? C8 C9 C10 121.6(4) . . ? C11 C9 C10 121.2(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C9 121.4(4) . . ? C12 C11 H11A 119.3 . . ? C9 C11 H11A 119.3 . . ? C11 C12 C13 121.8(4) . . ? C11 C12 H12A 119.1 . . ? C13 C12 H12A 119.1 . . ? C12 C13 N1 121.7(3) . . ? C12 C13 C7 117.5(4) . . ? N1 C13 C7 120.9(4) . . ? C15 C14 C20 117.4(4) . . ? C15 C14 N1 122.0(3) . . ? C20 C14 N1 120.3(3) . . ? C16 C15 C14 121.6(4) . . ? C16 C15 H15A 119.2 . . ? C14 C15 H15A 119.2 . . ? C15 C16 C17 121.7(4) . . ? C15 C16 H16A 119.2 . . ? C17 C16 H16A 119.2 . . ? C19 C17 C16 116.7(4) . . ? C19 C17 C18 122.0(4) . . ? C16 C17 C18 121.3(4) . . ? 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 C20 123.4(4) . . ? C17 C19 H19A 118.3 . . ? C20 C19 H19A 118.3 . . ? C19 C20 C14 119.1(3) . . ? C19 C20 P2 124.6(3) . . ? C14 C20 P2 116.3(3) . . ? C22 C21 C23 111.6(3) . . ? C22 C21 P2 109.9(3) . . ? C23 C21 P2 112.2(3) . . ? C22 C21 H21A 107.7 . . ? C23 C21 H21A 107.7 . . ? P2 C21 H21A 107.7 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C26 C24 C25 111.7(4) . . ? C26 C24 P2 109.6(3) . . ? C25 C24 P2 114.3(3) . . ? C26 C24 H24A 106.9 . . ? C25 C24 H24A 106.9 . . ? P2 C24 H24A 106.9 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 C33 114.3(3) . . ? N2 C27 C28 127.0(4) . . ? C33 C27 C28 118.7(3) . . ? C30 C28 C27 117.1(4) . . ? C30 C28 C29 119.3(3) . . ? C27 C28 C29 123.6(3) . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 C31 123.4(4) . . ? C28 C30 H30A 118.3 . . ? C31 C30 H30A 118.3 . . ? C32 C31 C30 119.7(4) . . ? C32 C31 H31A 120.1 . . ? C30 C31 H31A 120.1 . . ? C31 C32 C33 118.7(4) . . ? C31 C32 H32A 120.6 . . ? C33 C32 H32A 120.6 . . ? C32 C33 C27 122.2(4) . . ? C32 C33 C34 130.2(4) . . ? C27 C33 C34 107.5(3) . . ? N4 C34 C33 132.9(4) . . ? N4 C34 C35 121.6(3) . . ? C33 C34 C35 105.5(3) . . ? N2 C35 C37 110.2(3) . . ? N2 C35 C34 106.8(3) . . ? C37 C35 C34 113.3(3) . . ? N2 C35 C36 110.9(3) . . ? C37 C35 C36 107.5(3) . . ? C34 C35 C36 108.1(3) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N3 C37 C38 121.4(4) . . ? N3 C37 C35 116.5(3) . . ? C38 C37 C35 122.1(4) . . ? C39 C38 C37 119.6(4) . . ? C39 C38 H38A 120.2 . . ? C37 C38 H38A 120.2 . . ? C38 C39 C40 119.4(4) . . ? C38 C39 H39A 120.3 . . ? C40 C39 H39A 120.3 . . ? C41 C40 C39 118.7(4) . . ? C41 C40 H40A 120.7 . . ? C39 C40 H40A 120.7 . . ? N3 C41 C40 122.8(4) . . ? N3 C41 H41A 118.6 . . ? C40 C41 H41A 118.6 . . ? C48 C42 C43 121.8(4) . . ? C48 C42 N4 118.7(4) . . ? C43 C42 N4 119.5(4) . . ? C45 C43 C42 118.0(4) . . ? C45 C43 C44 121.2(4) . . ? C42 C43 C44 120.8(4) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C46 C45 C43 120.9(5) . . ? C46 C45 H45A 119.6 . . ? C43 C45 H45A 119.6 . . ? C47 C46 C45 120.0(5) . . ? C47 C46 H46A 120.0 . . ? C45 C46 H46A 120.0 . . ? C46 C47 C48 121.5(5) . . ? C46 C47 H47A 119.2 . . ? C48 C47 H47A 119.2 . . ? C42 C48 C47 117.7(4) . . ? C42 C48 C49 120.7(4) . . ? C47 C48 C49 121.6(4) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? N5 C50 C55 121.9(4) . . ? N5 C50 C51 119.7(4) . . ? C55 C50 C51 118.4(4) . . ? C52 C51 C50 118.7(4) . . ? C52 C51 C56 119.5(4) . . ? C50 C51 C56 121.8(4) . . ? C53 C52 C51 122.6(4) . . ? C53 C52 H52A 118.7 . . ? C51 C52 H52A 118.7 . . ? C54 C53 C52 118.2(4) . . ? C54 C53 H53A 120.9 . . ? C52 C53 H53A 120.9 . . ? C53 C54 C55 122.7(4) . . ? C53 C54 H54A 118.7 . . ? C55 C54 H54A 118.7 . . ? C54 C55 C50 119.4(4) . . ? C54 C55 C59 117.7(4) . . ? C50 C55 C59 122.9(4) . . ? C51 C56 C57 113.9(4) . . ? C51 C56 C58 111.3(4) . . ? C57 C56 C58 109.9(4) . . ? C51 C56 H56A 107.1 . . ? C57 C56 H56A 107.1 . . ? C58 C56 H56A 107.1 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C55 C59 C61 112.5(4) . . ? C55 C59 C60 111.4(4) . . ? C61 C59 C60 108.1(4) . . ? C55 C59 H59A 108.2 . . ? C61 C59 H59A 108.2 . . ? C60 C59 H59A 108.2 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C2S C1S H1S1 109.5 . . ? C2S C1S H1S2 109.5 . . ? H1S1 C1S H1S2 109.5 . . ? C2S C1S H1S3 109.5 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 109.5 . . ? C1S C2S C3S 154(3) . . ? C1S C2S H2S1 98.0 . . ? C3S C2S H2S1 98.0 . . ? C1S C2S H2S2 98.0 . . ? C3S C2S H2S2 98.0 . . ? H2S1 C2S H2S2 103.7 . . ? C2S C3S C4S 134(2) . . ? C2S C3S H3S1 103.6 . . ? C4S C3S H3S1 103.6 . . ? C2S C3S H3S2 103.6 . . ? C4S C3S H3S2 103.6 . . ? H3S1 C3S H3S2 105.3 . . ? C5S C4S C3S 137(2) . . ? C5S C4S H4S1 103.0 . . ? C3S C4S H4S1 103.0 . . ? C5S C4S H4S2 103.0 . . ? C3S C4S H4S2 103.0 . . ? H4S1 C4S H4S2 105.1 . . ? C4S C5S H5S1 109.5 . . ? C4S C5S H5S2 109.5 . . ? H5S1 C5S H5S2 109.5 . . ? C4S C5S H5S3 109.5 . . ? H5S1 C5S H5S3 109.5 . . ? H5S2 C5S H5S3 109.5 . . ? C7S C6S H6S1 109.5 . . ? C7S C6S H6S2 109.5 . . ? H6S1 C6S H6S2 109.5 . . ? C7S C6S H6S3 109.5 . . ? H6S1 C6S H6S3 109.5 . . ? H6S2 C6S H6S3 109.5 . . ? C8S C7S C6S 147(3) . . ? C8S C7S H7S1 100.0 . . ? C6S C7S H7S1 100.0 . . ? C8S C7S H7S2 100.0 . . ? C6S C7S H7S2 100.0 . . ? H7S1 C7S H7S2 104.2 . . ? C9S C8S C7S 148(2) . . ? C9S C8S H8S1 99.7 . . ? C7S C8S H8S1 99.7 . . ? C9S C8S H8S2 99.7 . . ? C7S C8S H8S2 99.7 . . ? H8S1 C8S H8S2 104.1 . . ? C8S C9S C10S 162(3) . . ? C8S C9S H9S1 95.5 . . ? C10S C9S H9S1 95.5 . . ? C8S C9S H9S2 95.5 . . ? C10S C9S H9S2 95.5 . . ? H9S1 C9S H9S2 103.3 . . ? C9S C10S H10D 109.5 . . ? C9S C10S H10E 109.5 . . ? H10D C10S H10E 109.5 . . ? C9S C10S H10F 109.5 . . ? H10D C10S H10F 109.5 . . ? H10E C10S H10F 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 N5 Sc1 P1 C7 71.10(16) . . . . ? N2 Sc1 P1 C7 175.63(16) . . . . ? N1 Sc1 P1 C7 -29.53(16) . . . . ? N3 Sc1 P1 C7 -120.68(15) . . . . ? P2 Sc1 P1 C7 -48.84(14) . . . . ? N5 Sc1 P1 C1 -37.8(2) . . . . ? N2 Sc1 P1 C1 66.8(2) . . . . ? N1 Sc1 P1 C1 -138.4(2) . . . . ? N3 Sc1 P1 C1 130.4(2) . . . . ? P2 Sc1 P1 C1 -157.72(18) . . . . ? N5 Sc1 P1 C4 176.5(2) . . . . ? N2 Sc1 P1 C4 -79.0(2) . . . . ? N1 Sc1 P1 C4 75.9(2) . . . . ? N3 Sc1 P1 C4 -15.26(19) . . . . ? P2 Sc1 P1 C4 56.57(19) . . . . ? N5 Sc1 P2 C20 -118.31(17) . . . . ? N2 Sc1 P2 C20 135.17(15) . . . . ? N1 Sc1 P2 C20 -27.72(15) . . . . ? N3 Sc1 P2 C20 63.14(15) . . . . ? P1 Sc1 P2 C20 -8.23(15) . . . . ? N5 Sc1 P2 C21 131.22(19) . . . . ? N2 Sc1 P2 C21 24.69(18) . . . . ? N1 Sc1 P2 C21 -138.20(18) . . . . ? N3 Sc1 P2 C21 -47.33(18) . . . . ? P1 Sc1 P2 C21 -118.70(17) . . . . ? N5 Sc1 P2 C24 -10.56(19) . . . . ? N2 Sc1 P2 C24 -117.09(17) . . . . ? N1 Sc1 P2 C24 80.02(18) . . . . ? N3 Sc1 P2 C24 170.89(17) . . . . ? P1 Sc1 P2 C24 99.52(16) . . . . ? N5 Sc1 N1 C14 146.2(3) . . . . ? N2 Sc1 N1 C14 -7.1(4) . . . . ? N3 Sc1 N1 C14 -49.9(3) . . . . ? P1 Sc1 N1 C14 -132.7(3) . . . . ? P2 Sc1 N1 C14 34.3(3) . . . . ? N5 Sc1 N1 C13 -41.2(3) . . . . ? N2 Sc1 N1 C13 165.4(3) . . . . ? N3 Sc1 N1 C13 122.7(3) . . . . ? P1 Sc1 N1 C13 39.9(2) . . . . ? P2 Sc1 N1 C13 -153.2(3) . . . . ? N5 Sc1 N2 C27 -68.9(4) . . . . ? N1 Sc1 N2 C27 83.7(5) . . . . ? N3 Sc1 N2 C27 129.2(4) . . . . ? P1 Sc1 N2 C27 -161.6(3) . . . . ? P2 Sc1 N2 C27 45.2(4) . . . . ? N5 Sc1 N2 C35 132.4(3) . . . . ? N1 Sc1 N2 C35 -75.0(4) . . . . ? N3 Sc1 N2 C35 -29.5(2) . . . . ? P1 Sc1 N2 C35 39.7(3) . . . . ? P2 Sc1 N2 C35 -113.5(2) . . . . ? N5 Sc1 N3 C37 -67.1(5) . . . . ? N2 Sc1 N3 C37 17.3(3) . . . . ? N1 Sc1 N3 C37 178.8(3) . . . . ? P1 Sc1 N3 C37 -109.4(3) . . . . ? P2 Sc1 N3 C37 108.5(3) . . . . ? N5 Sc1 N3 C41 109.5(5) . . . . ? N2 Sc1 N3 C41 -166.1(3) . . . . ? N1 Sc1 N3 C41 -4.6(3) . . . . ? P1 Sc1 N3 C41 67.2(3) . . . . ? P2 Sc1 N3 C41 -74.9(3) . . . . ? N2 Sc1 N5 C50 6.0(7) . . . . ? N1 Sc1 N5 C50 -162.1(6) . . . . ? N3 Sc1 N5 C50 85.1(8) . . . . ? P1 Sc1 N5 C50 127.3(6) . . . . ? P2 Sc1 N5 C50 -90.1(6) . . . . ? C7 P1 C1 C2 -56.5(3) . . . . ? C4 P1 C1 C2 -163.1(3) . . . . ? Sc1 P1 C1 C2 46.8(4) . . . . ? C7 P1 C1 C3 178.7(3) . . . . ? C4 P1 C1 C3 72.2(3) . . . . ? Sc1 P1 C1 C3 -78.0(3) . . . . ? C7 P1 C4 C5 -61.9(4) . . . . ? C1 P1 C4 C5 46.0(4) . . . . ? Sc1 P1 C4 C5 -161.8(3) . . . . ? C7 P1 C4 C6 169.3(3) . . . . ? C1 P1 C4 C6 -82.9(3) . . . . ? Sc1 P1 C4 C6 69.3(3) . . . . ? C1 P1 C7 C8 -28.2(4) . . . . ? C4 P1 C7 C8 80.3(4) . . . . ? Sc1 P1 C7 C8 -157.1(3) . . . . ? C1 P1 C7 C13 153.2(3) . . . . ? C4 P1 C7 C13 -98.3(3) . . . . ? Sc1 P1 C7 C13 24.3(3) . . . . ? C13 C7 C8 C9 0.1(6) . . . . ? P1 C7 C8 C9 -178.5(3) . . . . ? C7 C8 C9 C11 -2.0(6) . . . . ? C7 C8 C9 C10 177.3(4) . . . . ? C8 C9 C11 C12 1.1(6) . . . . ? C10 C9 C11 C12 -178.2(4) . . . . ? C9 C11 C12 C13 1.6(6) . . . . ? C11 C12 C13 N1 177.1(4) . . . . ? C11 C12 C13 C7 -3.4(6) . . . . ? C14 N1 C13 C12 -46.6(5) . . . . ? Sc1 N1 C13 C12 140.1(3) . . . . ? C14 N1 C13 C7 133.9(4) . . . . ? Sc1 N1 C13 C7 -39.4(4) . . . . ? C8 C7 C13 C12 2.6(6) . . . . ? P1 C7 C13 C12 -178.8(3) . . . . ? C8 C7 C13 N1 -178.0(3) . . . . ? P1 C7 C13 N1 0.7(5) . . . . ? C13 N1 C14 C15 -27.4(5) . . . . ? Sc1 N1 C14 C15 145.4(3) . . . . ? C13 N1 C14 C20 158.5(3) . . . . ? Sc1 N1 C14 C20 -28.6(5) . . . . ? C20 C14 C15 C16 3.2(6) . . . . ? N1 C14 C15 C16 -171.0(4) . . . . ? C14 C15 C16 C17 -1.4(6) . . . . ? C15 C16 C17 C19 -0.9(6) . . . . ? C15 C16 C17 C18 -179.9(4) . . . . ? C16 C17 C19 C20 1.2(6) . . . . ? C18 C17 C19 C20 -179.7(4) . . . . ? C17 C19 C20 C14 0.6(6) . . . . ? C17 C19 C20 P2 -179.2(3) . . . . ? C15 C14 C20 C19 -2.8(5) . . . . ? N1 C14 C20 C19 171.5(4) . . . . ? C15 C14 C20 P2 177.1(3) . . . . ? N1 C14 C20 P2 -8.7(5) . . . . ? C21 P2 C20 C19 -22.6(4) . . . . ? C24 P2 C20 C19 84.5(4) . . . . ? Sc1 P2 C20 C19 -152.7(3) . . . . ? C21 P2 C20 C14 157.5(3) . . . . ? C24 P2 C20 C14 -95.4(3) . . . . ? Sc1 P2 C20 C14 27.4(3) . . . . ? C20 P2 C21 C22 -76.6(3) . . . . ? C24 P2 C21 C22 176.2(3) . . . . ? Sc1 P2 C21 C22 29.3(3) . . . . ? C20 P2 C21 C23 158.6(3) . . . . ? C24 P2 C21 C23 51.4(3) . . . . ? Sc1 P2 C21 C23 -95.5(3) . . . . ? C20 P2 C24 C26 75.0(3) . . . . ? C21 P2 C24 C26 -177.4(3) . . . . ? Sc1 P2 C24 C26 -27.7(3) . . . . ? C20 P2 C24 C25 -51.3(3) . . . . ? C21 P2 C24 C25 56.3(4) . . . . ? Sc1 P2 C24 C25 -154.0(3) . . . . ? C35 N2 C27 C33 4.8(4) . . . . ? Sc1 N2 C27 C33 -155.3(3) . . . . ? C35 N2 C27 C28 -175.3(4) . . . . ? Sc1 N2 C27 C28 24.6(6) . . . . ? N2 C27 C28 C30 -177.8(4) . . . . ? C33 C27 C28 C30 2.1(5) . . . . ? N2 C27 C28 C29 2.4(6) . . . . ? C33 C27 C28 C29 -177.7(4) . . . . ? C27 C28 C30 C31 1.3(6) . . . . ? C29 C28 C30 C31 -178.9(4) . . . . ? C28 C30 C31 C32 -2.7(7) . . . . ? C30 C31 C32 C33 0.6(6) . . . . ? C31 C32 C33 C27 2.8(6) . . . . ? C31 C32 C33 C34 -177.3(4) . . . . ? N2 C27 C33 C32 175.7(4) . . . . ? C28 C27 C33 C32 -4.2(6) . . . . ? N2 C27 C33 C34 -4.2(5) . . . . ? C28 C27 C33 C34 175.9(3) . . . . ? C42 N4 C34 C33 1.1(7) . . . . ? C42 N4 C34 C35 -174.8(4) . . . . ? C32 C33 C34 N4 5.4(8) . . . . ? C27 C33 C34 N4 -174.7(4) . . . . ? C32 C33 C34 C35 -178.2(4) . . . . ? C27 C33 C34 C35 1.6(4) . . . . ? C27 N2 C35 C37 -126.9(3) . . . . ? Sc1 N2 C35 C37 38.1(4) . . . . ? C27 N2 C35 C34 -3.4(4) . . . . ? Sc1 N2 C35 C34 161.6(2) . . . . ? C27 N2 C35 C36 114.2(4) . . . . ? Sc1 N2 C35 C36 -80.9(3) . . . . ? N4 C34 C35 N2 178.0(4) . . . . ? C33 C34 C35 N2 1.1(4) . . . . ? N4 C34 C35 C37 -60.5(5) . . . . ? C33 C34 C35 C37 122.6(4) . . . . ? N4 C34 C35 C36 58.6(5) . . . . ? C33 C34 C35 C36 -118.3(4) . . . . ? C41 N3 C37 C38 -1.9(6) . . . . ? Sc1 N3 C37 C38 175.0(3) . . . . ? C41 N3 C37 C35 -179.3(3) . . . . ? Sc1 N3 C37 C35 -2.4(4) . . . . ? N2 C35 C37 N3 -21.8(5) . . . . ? C34 C35 C37 N3 -141.4(3) . . . . ? C36 C35 C37 N3 99.2(4) . . . . ? N2 C35 C37 C38 160.8(4) . . . . ? C34 C35 C37 C38 41.2(5) . . . . ? C36 C35 C37 C38 -78.2(5) . . . . ? N3 C37 C38 C39 2.5(7) . . . . ? C35 C37 C38 C39 179.8(4) . . . . ? C37 C38 C39 C40 -0.6(7) . . . . ? C38 C39 C40 C41 -1.7(7) . . . . ? C37 N3 C41 C40 -0.6(6) . . . . ? Sc1 N3 C41 C40 -177.0(3) . . . . ? C39 C40 C41 N3 2.4(7) . . . . ? C34 N4 C42 C48 90.7(5) . . . . ? C34 N4 C42 C43 -90.7(5) . . . . ? C48 C42 C43 C45 -2.3(6) . . . . ? N4 C42 C43 C45 179.2(4) . . . . ? C48 C42 C43 C44 -179.3(4) . . . . ? N4 C42 C43 C44 2.2(6) . . . . ? C42 C43 C45 C46 0.5(7) . . . . ? C44 C43 C45 C46 177.4(4) . . . . ? C43 C45 C46 C47 1.0(7) . . . . ? C45 C46 C47 C48 -0.6(7) . . . . ? C43 C42 C48 C47 2.7(6) . . . . ? N4 C42 C48 C47 -178.8(4) . . . . ? C43 C42 C48 C49 -178.4(4) . . . . ? N4 C42 C48 C49 0.1(6) . . . . ? C46 C47 C48 C42 -1.2(7) . . . . ? C46 C47 C48 C49 179.8(4) . . . . ? Sc1 N5 C50 C55 -37.4(8) . . . . ? Sc1 N5 C50 C51 141.3(5) . . . . ? N5 C50 C51 C52 -175.5(3) . . . . ? C55 C50 C51 C52 3.3(5) . . . . ? N5 C50 C51 C56 5.0(6) . . . . ? C55 C50 C51 C56 -176.3(4) . . . . ? C50 C51 C52 C53 -1.6(6) . . . . ? C56 C51 C52 C53 177.9(4) . . . . ? C51 C52 C53 C54 -1.2(6) . . . . ? C52 C53 C54 C55 2.4(6) . . . . ? C53 C54 C55 C50 -0.7(6) . . . . ? C53 C54 C55 C59 -178.8(4) . . . . ? N5 C50 C55 C54 176.5(4) . . . . ? C51 C50 C55 C54 -2.2(6) . . . . ? N5 C50 C55 C59 -5.5(6) . . . . ? C51 C50 C55 C59 175.8(4) . . . . ? C52 C51 C56 C57 31.0(6) . . . . ? C50 C51 C56 C57 -149.4(5) . . . . ? C52 C51 C56 C58 -93.9(5) . . . . ? C50 C51 C56 C58 85.6(5) . . . . ? C54 C55 C59 C61 -57.8(5) . . . . ? C50 C55 C59 C61 124.2(4) . . . . ? C54 C55 C59 C60 63.7(5) . . . . ? C50 C55 C59 C60 -114.3(4) . . . . ? C1S C2S C3S C4S 173(6) . . . . ? C2S C3S C4S C5S -168(5) . . . . ? C6S C7S C8S C9S 55(12) . . . . ? C7S C8S C9S C10S -6(23) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.71 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.823 _refine_diff_density_min -0.524 _refine_diff_density_rms 0.103 # start Validation Reply Form _vrf_PLAT432_08086 ; PROBLEM: Short Inter X...Y Contact C5S .. C5S 2.13 RESPONSE: Partially occupied solvent (pentane) disordered over four sites including symmetry equivalents. ; # Attachment '- 10052.txt' data_10052 _database_code_depnum_ccdc_archive 'CCDC 813282' #TrackingRef '- 10052.txt' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety 'C74 H97 N6 P2 Sc, 2.5(C5 H12)' _chemical_formula_sum 'C86.50 H127 N6 P2 Sc' _chemical_melting_point ? _exptl_crystal_description block _exptl_crystal_colour brown _diffrn_ambient_temperature 150(2) _chemical_formula_weight 1357.84 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' P P 0.1023 0.0942 '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' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4984(8) _cell_length_b 15.6478(9) _cell_length_c 20.5567(12) _cell_angle_alpha 86.436(2) _cell_angle_beta 70.6750(10) _cell_angle_gamma 65.6990(10) _cell_volume 3996.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1859 _cell_measurement_theta_min 1.43 _cell_measurement_theta_max 29.57 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.128 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1478 _exptl_absorpt_coefficient_mu 0.179 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9651 _exptl_absorpt_correction_T_max 0.9737 _exptl_absorpt_process_details 'SADABS (R. Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'Bruker APEX II Kappa Duo' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type kappa _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 81527 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0456 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 29.57 _reflns_number_total 22328 _reflns_number_gt 16314 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX 2 (2009)' _computing_cell_refinement 'Bruker APEX 2 (2009)' _computing_data_reduction 'Bruker APEX 2 (2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Diamond 3.2d (2010)' _computing_publication_material 'WinGX (2005)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The asymmetric unit contained 2.5 disordered pentane solvent molecules. The C-C bond lengths in pentane were restrained with SADI commands. One of the pentane is partially occupied (50%) as the central atom is sitting near the inversion center. This molecule was restrained using SIMU and DELU commands. ; _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^)+(0.1000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22328 _refine_ls_number_parameters 903 _refine_ls_number_restraints 51 _refine_ls_R_factor_all 0.0809 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1791 _refine_ls_wR_factor_gt 0.1600 _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_restrained_S_all 1.176 _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 0.90963(2) 0.23484(2) 0.282602(15) 0.01542(8) Uani 1 1 d . . . P1 P 0.90011(3) 0.41455(3) 0.32145(2) 0.01905(10) Uani 1 1 d . . . P2 P 1.28419(4) 0.15252(3) 0.23809(3) 0.02648(11) Uani 1 1 d . . . N1 N 1.05273(10) 0.25153(9) 0.21579(7) 0.0179(3) Uani 1 1 d . . . N2 N 0.95816(11) 0.09342(9) 0.26004(7) 0.0209(3) Uani 1 1 d . . . H2 H 1.0182 0.0784 0.2247 0.025 Uiso 1 1 calc R . . N3 N 0.80586(11) 0.27986(9) 0.20315(7) 0.0180(3) Uani 1 1 d . . . N4 N 0.73323(10) 0.31287(9) 0.34062(7) 0.0169(3) Uani 1 1 d . . . N5 N 0.88257(10) 0.22846(9) 0.40267(7) 0.0178(3) Uani 1 1 d . . . N6 N 0.68925(12) 0.37091(10) 0.55876(7) 0.0236(3) Uani 1 1 d . . . C1 C 0.95200(14) 0.41700(12) 0.39262(9) 0.0243(4) Uani 1 1 d . . . H1 H 0.9074 0.3987 0.4347 0.029 Uiso 1 1 calc R . . C2 C 1.06726(15) 0.34223(14) 0.37466(11) 0.0326(4) Uani 1 1 d . . . H2A H 1.0895 0.3345 0.4156 0.049 Uiso 1 1 calc R . . H2B H 1.1151 0.3620 0.3373 0.049 Uiso 1 1 calc R . . H2C H 1.0711 0.2823 0.3596 0.049 Uiso 1 1 calc R . . C3 C 0.94670(17) 0.51214(14) 0.41220(11) 0.0334(4) Uani 1 1 d . . . H3A H 0.9788 0.5052 0.4484 0.050 Uiso 1 1 calc R . . H3B H 0.8715 0.5580 0.4293 0.050 Uiso 1 1 calc R . . H3C H 0.9863 0.5341 0.3714 0.050 Uiso 1 1 calc R . . C4 C 0.78902(14) 0.53375(12) 0.33349(9) 0.0238(4) Uani 1 1 d . . . H4 H 0.8182 0.5808 0.3361 0.029 Uiso 1 1 calc R . . C5 C 0.69692(15) 0.54686(13) 0.40191(10) 0.0310(4) Uani 1 1 d . . . H5A H 0.6510 0.6141 0.4144 0.047 Uiso 1 1 calc R . . H5B H 0.7269 0.5202 0.4386 0.047 Uiso 1 1 calc R . . H5C H 0.6543 0.5146 0.3963 0.047 Uiso 1 1 calc R . . C6 C 0.74749(15) 0.55355(13) 0.27269(10) 0.0317(4) Uani 1 1 d . . . H6A H 0.6907 0.6175 0.2801 0.048 Uiso 1 1 calc R . . H6B H 0.7185 0.5082 0.2689 0.048 Uiso 1 1 calc R . . H6C H 0.8065 0.5476 0.2300 0.048 Uiso 1 1 calc R . . C7 C 1.00286(13) 0.41928(11) 0.24352(9) 0.0200(3) Uani 1 1 d . . . C8 C 1.02112(14) 0.49999(12) 0.22708(9) 0.0245(4) Uani 1 1 d . . . H8 H 0.9789 0.5546 0.2587 0.029 Uiso 1 1 calc R . . C9 C 1.09869(15) 0.50433(13) 0.16620(10) 0.0265(4) Uani 1 1 d . . . C10 C 1.11985(18) 0.59183(14) 0.15241(11) 0.0350(4) Uani 1 1 d . . . H10A H 1.1643 0.5874 0.1039 0.053 Uiso 1 1 calc R . . H10B H 1.1575 0.5975 0.1825 0.053 Uiso 1 1 calc R . . H10C H 1.0514 0.6473 0.1618 0.053 Uiso 1 1 calc R . . C11 C 1.15414(15) 0.42447(13) 0.12023(10) 0.0283(4) Uani 1 1 d . . . H11 H 1.2050 0.4256 0.0772 0.034 Uiso 1 1 calc R . . C12 C 1.13829(14) 0.34326(12) 0.13458(9) 0.0252(4) Uani 1 1 d . . . H12 H 1.1777 0.2908 0.1009 0.030 Uiso 1 1 calc R . . C13 C 1.06485(13) 0.33574(11) 0.19804(8) 0.0194(3) Uani 1 1 d . . . C14 C 1.13601(12) 0.17343(11) 0.16717(9) 0.0198(3) Uani 1 1 d . . . C15 C 1.11080(14) 0.14662(12) 0.11430(9) 0.0233(3) Uani 1 1 d . . . H15 H 1.0387 0.1756 0.1148 0.028 Uiso 1 1 calc R . . C16 C 1.18730(15) 0.07893(13) 0.06077(9) 0.0278(4) Uani 1 1 d . . . H16 H 1.1666 0.0616 0.0261 0.033 Uiso 1 1 calc R . . C17 C 1.29343(14) 0.03666(13) 0.05776(10) 0.0286(4) Uani 1 1 d . . . C18 C 1.37871(16) -0.03405(16) -0.00134(11) 0.0399(5) Uani 1 1 d . . . H18A H 1.3795 -0.0055 -0.0452 0.060 Uiso 1 1 calc R . . H18B H 1.3630 -0.0893 -0.0012 0.060 Uiso 1 1 calc R . . H18C H 1.4491 -0.0532 0.0040 0.060 Uiso 1 1 calc R . . C19 C 1.31894(14) 0.06171(13) 0.11104(10) 0.0287(4) Uani 1 1 d . . . H19 H 1.3915 0.0323 0.1096 0.034 Uiso 1 1 calc R . . C20 C 1.24332(13) 0.12831(12) 0.16714(9) 0.0226(3) Uani 1 1 d . . . C21 C 1.41225(16) 0.04588(14) 0.22815(12) 0.0354(4) Uani 1 1 d . . . H21 H 1.4645 0.0404 0.1807 0.043 Uiso 1 1 calc R . . C22 C 1.4606(2) 0.05464(19) 0.28192(17) 0.0618(8) Uani 1 1 d . . . H22A H 1.5227 -0.0044 0.2800 0.093 Uiso 1 1 calc R . . H22B H 1.4065 0.0677 0.3282 0.093 Uiso 1 1 calc R . . H22C H 1.4836 0.1062 0.2720 0.093 Uiso 1 1 calc R . . C23 C 1.39245(18) -0.04327(15) 0.23841(13) 0.0435(5) Uani 1 1 d . . . H23A H 1.4608 -0.0981 0.2314 0.065 Uiso 1 1 calc R . . H23B H 1.3603 -0.0496 0.2049 0.065 Uiso 1 1 calc R . . H23C H 1.3435 -0.0394 0.2855 0.065 Uiso 1 1 calc R . . C24 C 1.33118(15) 0.24643(14) 0.20373(11) 0.0335(4) Uani 1 1 d . . . H24 H 1.2659 0.3012 0.2006 0.040 Uiso 1 1 calc R . . C25 C 1.41336(19) 0.22494(17) 0.13067(13) 0.0456(6) Uani 1 1 d . . . H25A H 1.4232 0.2820 0.1149 0.068 Uiso 1 1 calc R . . H25B H 1.3875 0.2035 0.0993 0.068 Uiso 1 1 calc R . . H25C H 1.4821 0.1756 0.1310 0.068 Uiso 1 1 calc R . . C26 C 1.36834(19) 0.28249(16) 0.25363(14) 0.0474(6) Uani 1 1 d . . . H26A H 1.3725 0.3421 0.2395 0.071 Uiso 1 1 calc R . . H26B H 1.4393 0.2361 0.2527 0.071 Uiso 1 1 calc R . . H26C H 1.3169 0.2923 0.3006 0.071 Uiso 1 1 calc R . . C27 C 0.94752(14) 0.00818(11) 0.27040(9) 0.0211(3) Uani 1 1 d . . . C28 C 0.84705(15) 0.00744(12) 0.31184(10) 0.0274(4) Uani 1 1 d . . . C29 C 0.83363(18) -0.07591(14) 0.31681(12) 0.0372(5) Uani 1 1 d . . . H29 H 0.7655 -0.0746 0.3434 0.045 Uiso 1 1 calc R . . C30 C 0.91567(19) -0.16019(14) 0.28451(12) 0.0406(5) Uani 1 1 d . . . H30 H 0.9043 -0.2161 0.2875 0.049 Uiso 1 1 calc R . . C31 C 1.01480(17) -0.16140(13) 0.24761(11) 0.0342(4) Uani 1 1 d . . . H31 H 1.0726 -0.2198 0.2266 0.041 Uiso 1 1 calc R . . C32 C 1.03340(14) -0.08005(12) 0.24003(9) 0.0244(4) Uani 1 1 d . . . C33 C 0.75533(15) 0.09488(13) 0.35509(11) 0.0322(4) Uani 1 1 d . . . H33 H 0.7771 0.1483 0.3429 0.039 Uiso 1 1 calc R . . C34 C 0.7401(2) 0.08297(18) 0.43130(12) 0.0486(6) Uani 1 1 d . . . H34A H 0.7147 0.0333 0.4457 0.073 Uiso 1 1 calc R . . H34B H 0.6870 0.1423 0.4586 0.073 Uiso 1 1 calc R . . H34C H 0.8087 0.0656 0.4388 0.073 Uiso 1 1 calc R . . C35 C 0.65011(17) 0.12223(17) 0.34217(12) 0.0457(6) Uani 1 1 d . . . H35A H 0.6589 0.1382 0.2943 0.069 Uiso 1 1 calc R . . H35B H 0.5942 0.1768 0.3738 0.069 Uiso 1 1 calc R . . H35C H 0.6291 0.0694 0.3501 0.069 Uiso 1 1 calc R . . C36 C 1.14858(14) -0.09279(12) 0.20040(10) 0.0270(4) Uani 1 1 d . . . H36 H 1.1511 -0.0298 0.1996 0.032 Uiso 1 1 calc R . . C37 C 1.22408(18) -0.15696(15) 0.23728(13) 0.0444(5) Uani 1 1 d . . . H37A H 1.2180 -0.2173 0.2420 0.067 Uiso 1 1 calc R . . H37B H 1.2044 -0.1271 0.2833 0.067 Uiso 1 1 calc R . . H37C H 1.2982 -0.1676 0.2103 0.067 Uiso 1 1 calc R . . C38 C 1.18749(19) -0.13383(17) 0.12597(12) 0.0445(5) Uani 1 1 d . . . H38A H 1.2622 -0.1428 0.1031 0.067 Uiso 1 1 calc R . . H38B H 1.1424 -0.0905 0.1012 0.067 Uiso 1 1 calc R . . H38C H 1.1829 -0.1946 0.1258 0.067 Uiso 1 1 calc R . . C39 C 0.84219(13) 0.25897(12) 0.12891(8) 0.0199(3) Uani 1 1 d . . . C40 C 0.87005(14) 0.32336(12) 0.08523(9) 0.0234(3) Uani 1 1 d . . . C41 C 0.91480(16) 0.29803(15) 0.01393(10) 0.0328(4) Uani 1 1 d . . . H41 H 0.9362 0.3397 -0.0165 0.039 Uiso 1 1 calc R . . C42 C 0.92828(17) 0.21289(15) -0.01287(10) 0.0359(5) Uani 1 1 d . . . H42 H 0.9594 0.1962 -0.0613 0.043 Uiso 1 1 calc R . . C43 C 0.89630(16) 0.15258(14) 0.03119(10) 0.0312(4) Uani 1 1 d . . . H43 H 0.9047 0.0949 0.0123 0.037 Uiso 1 1 calc R . . C44 C 0.85201(13) 0.17384(12) 0.10265(9) 0.0224(3) Uani 1 1 d . . . C45 C 0.84834(15) 0.41925(13) 0.11353(10) 0.0279(4) Uani 1 1 d . . . H45 H 0.8555 0.4131 0.1605 0.033 Uiso 1 1 calc R . . C46 C 0.92535(19) 0.46032(16) 0.06919(12) 0.0403(5) Uani 1 1 d . . . H46A H 0.9995 0.4131 0.0585 0.060 Uiso 1 1 calc R . . H46B H 0.9157 0.5160 0.0946 0.060 Uiso 1 1 calc R . . H46C H 0.9102 0.4781 0.0261 0.060 Uiso 1 1 calc R . . C47 C 0.73263(18) 0.48817(14) 0.12144(12) 0.0379(5) Uani 1 1 d . . . H47A H 0.7238 0.4956 0.0759 0.057 Uiso 1 1 calc R . . H47B H 0.7176 0.5494 0.1419 0.057 Uiso 1 1 calc R . . H47C H 0.6826 0.4636 0.1515 0.057 Uiso 1 1 calc R . . C48 C 0.81230(14) 0.10774(12) 0.14870(9) 0.0252(4) Uani 1 1 d . . . H48 H 0.8085 0.1206 0.1968 0.030 Uiso 1 1 calc R . . C49 C 0.69806(17) 0.12810(17) 0.15000(12) 0.0406(5) Uani 1 1 d . . . H49A H 0.6490 0.1924 0.1705 0.061 Uiso 1 1 calc R . . H49B H 0.6737 0.0833 0.1777 0.061 Uiso 1 1 calc R . . H49C H 0.6990 0.1215 0.1027 0.061 Uiso 1 1 calc R . . C50 C 0.88525(19) 0.00407(14) 0.12574(11) 0.0387(5) Uani 1 1 d . . . H50A H 0.8793 -0.0128 0.0826 0.058 Uiso 1 1 calc R . . H50B H 0.8635 -0.0346 0.1617 0.058 Uiso 1 1 calc R . . H50C H 0.9598 -0.0070 0.1181 0.058 Uiso 1 1 calc R . . C51 C 0.70387(13) 0.32146(11) 0.23359(8) 0.0197(3) Uani 1 1 d . . . H51 H 0.6571 0.3376 0.2072 0.024 Uiso 1 1 calc R . . C52 C 0.65936(13) 0.34414(11) 0.30813(8) 0.0191(3) Uani 1 1 d . . . C53 C 0.55067(13) 0.39445(12) 0.34133(9) 0.0236(3) Uani 1 1 d . . . H53 H 0.5017 0.4157 0.3164 0.028 Uiso 1 1 calc R . . C54 C 0.51509(13) 0.41319(12) 0.41389(9) 0.0244(4) Uani 1 1 d . . . H54 H 0.4408 0.4473 0.4387 0.029 Uiso 1 1 calc R . . C55 C 0.58727(13) 0.38240(12) 0.44829(9) 0.0215(3) Uani 1 1 d . . . H55 H 0.5632 0.3951 0.4971 0.026 Uiso 1 1 calc R . . C56 C 0.69959(12) 0.33082(11) 0.41095(8) 0.0178(3) Uani 1 1 d . . . C57 C 0.77840(13) 0.29405(11) 0.44254(8) 0.0186(3) Uani 1 1 d . . . C58 C 0.77101(13) 0.30776(11) 0.51306(8) 0.0203(3) Uani 1 1 d . . . C59 C 0.87296(14) 0.22799(12) 0.51966(9) 0.0233(3) Uani 1 1 d . . . C60 C 0.93958(16) 0.24091(15) 0.55740(10) 0.0353(5) Uani 1 1 d . . . H60 H 0.9073 0.2856 0.5964 0.042 Uiso 1 1 calc R . . C61 C 1.04582(17) 0.18790(17) 0.53480(12) 0.0431(6) Uani 1 1 d . . . H61 H 1.0877 0.1915 0.5607 0.052 Uiso 1 1 calc R . . C62 C 1.09848(15) 0.12524(15) 0.47199(10) 0.0352(5) Uani 1 1 d . . . H62 H 1.1713 0.0818 0.4622 0.042 Uiso 1 1 calc R . . C63 C 1.04876(13) 0.12578(12) 0.42665(9) 0.0247(4) Uani 1 1 d . . . C64 C 0.93770(13) 0.19238(11) 0.44481(9) 0.0205(3) Uani 1 1 d . . . C65 C 0.83708(17) 0.15049(14) 0.55623(10) 0.0340(4) Uani 1 1 d . . . H65A H 0.9007 0.0918 0.5518 0.051 Uiso 1 1 calc R . . H65B H 0.7914 0.1400 0.5345 0.051 Uiso 1 1 calc R . . H65C H 0.7967 0.1713 0.6053 0.051 Uiso 1 1 calc R . . C66 C 1.10354(14) 0.06417(13) 0.36060(9) 0.0282(4) Uani 1 1 d . . . H66A H 1.1139 0.1025 0.3215 0.042 Uiso 1 1 calc R . . H66B H 1.0592 0.0329 0.3564 0.042 Uiso 1 1 calc R . . H66C H 1.1735 0.0166 0.3605 0.042 Uiso 1 1 calc R . . C67 C 0.68369(14) 0.38695(12) 0.62737(9) 0.0261(4) Uani 1 1 d . . . C68 C 0.73216(16) 0.44231(13) 0.64106(10) 0.0311(4) Uani 1 1 d . . . C69 C 0.79645(18) 0.47987(16) 0.58361(12) 0.0394(5) Uani 1 1 d . . . H69A H 0.8086 0.5285 0.6029 0.059 Uiso 1 1 calc R . . H69B H 0.7571 0.5072 0.5514 0.059 Uiso 1 1 calc R . . H69C H 0.8657 0.4286 0.5589 0.059 Uiso 1 1 calc R . . C70 C 0.71652(19) 0.46345(15) 0.70992(11) 0.0432(5) Uani 1 1 d . . . H70 H 0.7519 0.4978 0.7199 0.052 Uiso 1 1 calc R . . C71 C 0.6515(2) 0.43601(17) 0.76350(11) 0.0508(7) Uani 1 1 d . . . H71 H 0.6414 0.4519 0.8100 0.061 Uiso 1 1 calc R . . C72 C 0.60077(18) 0.38528(17) 0.74976(11) 0.0454(6) Uani 1 1 d . . . H72 H 0.5547 0.3674 0.7871 0.054 Uiso 1 1 calc R . . C73 C 0.61593(15) 0.35952(14) 0.68165(10) 0.0341(4) Uani 1 1 d . . . C74 C 0.55992(18) 0.30496(18) 0.66699(13) 0.0469(6) Uani 1 1 d . . . H74A H 0.5119 0.2960 0.7106 0.070 Uiso 1 1 calc R . . H74B H 0.6133 0.2435 0.6431 0.070 Uiso 1 1 calc R . . H74C H 0.5179 0.3397 0.6376 0.070 Uiso 1 1 calc R . . C81 C 0.5532(3) -0.2637(3) 0.0676(2) 0.0867(11) Uani 1 1 d D . . H81A H 0.5952 -0.3242 0.0395 0.130 Uiso 1 1 calc R . . H81B H 0.4953 -0.2242 0.0501 0.130 Uiso 1 1 calc R . . H81C H 0.5222 -0.2746 0.1158 0.130 Uiso 1 1 calc R . . C82 C 0.6225(5) -0.2167(4) 0.0637(2) 0.1259(19) Uani 1 1 d D . . H82A H 0.6728 -0.2280 0.0155 0.151 Uiso 1 1 calc R . . H82B H 0.5771 -0.1482 0.0725 0.151 Uiso 1 1 calc R . . C83 C 0.6846(3) -0.2413(3) 0.1085(2) 0.0930(12) Uani 1 1 d D . . H83A H 0.6330 -0.2339 0.1558 0.112 Uiso 1 1 calc R . . H83B H 0.7304 -0.3096 0.0977 0.112 Uiso 1 1 calc R . . C84 C 0.7527(5) -0.1997(5) 0.1135(3) 0.157(3) Uani 1 1 d D . . H84A H 0.7066 -0.1324 0.1293 0.188 Uiso 1 1 calc R . . H84B H 0.8013 -0.2019 0.0660 0.188 Uiso 1 1 calc R . . C85 C 0.8184(4) -0.2353(4) 0.1564(3) 0.1109(15) Uani 1 1 d D . . H85A H 0.7782 -0.2031 0.2030 0.166 Uiso 1 1 calc R . . H85B H 0.8834 -0.2240 0.1367 0.166 Uiso 1 1 calc R . . H85C H 0.8384 -0.3030 0.1587 0.166 Uiso 1 1 calc R . . C86 C 0.3854(6) 0.1827(4) 0.6487(3) 0.159(2) Uani 1 1 d D . . H86A H 0.3203 0.2277 0.6405 0.238 Uiso 1 1 calc R . . H86B H 0.4176 0.2169 0.6656 0.238 Uiso 1 1 calc R . . H86C H 0.3669 0.1413 0.6835 0.238 Uiso 1 1 calc R . . C87 C 0.4612(5) 0.1269(5) 0.5850(3) 0.208(4) Uani 1 1 d D . . H87A H 0.5314 0.1297 0.5755 0.249 Uiso 1 1 calc R . . H87B H 0.4718 0.0604 0.5891 0.249 Uiso 1 1 calc R . . C88 C 0.4217(6) 0.1620(6) 0.5297(3) 0.194(4) Uani 1 1 d D . . H88A H 0.4301 0.2220 0.5242 0.233 Uiso 1 1 calc R . . H88B H 0.4800 0.1191 0.4898 0.233 Uiso 1 1 calc R . . C89 C 0.3319(5) 0.1832(6) 0.5105(5) 0.235(5) Uani 1 1 d D . . H89A H 0.2688 0.2118 0.5528 0.282 Uiso 1 1 calc R . . H89B H 0.3337 0.1222 0.4984 0.282 Uiso 1 1 calc R . . C90 C 0.3083(5) 0.2424(4) 0.4560(3) 0.144(2) Uani 1 1 d D . . H90A H 0.3354 0.2909 0.4534 0.217 Uiso 1 1 calc R . . H90B H 0.2304 0.2725 0.4659 0.217 Uiso 1 1 calc R . . H90C H 0.3429 0.2039 0.4117 0.217 Uiso 1 1 calc R . . C91 C 0.6281(15) 0.3476(13) 0.0196(12) 0.096(3) Uani 0.50 1 d PDU A -1 H91A H 0.6382 0.3134 0.0601 0.144 Uiso 0.50 1 calc PR A -1 H91B H 0.6897 0.3629 -0.0032 0.144 Uiso 0.50 1 calc PR A -1 H91C H 0.6223 0.3083 -0.0128 0.144 Uiso 0.50 1 calc PR A -1 C92 C 0.5292(6) 0.4352(5) 0.0419(4) 0.088(2) Uani 0.50 1 d PDU A -1 H92A H 0.4684 0.4169 0.0621 0.106 Uiso 0.50 1 calc PR A -1 H92B H 0.5329 0.4681 0.0799 0.106 Uiso 0.50 1 calc PR A -1 C93 C 0.502(3) 0.503(2) -0.0069(16) 0.099(3) Uani 0.50 1 d PDU A -1 H93A H 0.5042 0.4685 -0.0467 0.119 Uiso 0.50 1 calc PR A -1 H93B H 0.5600 0.5247 -0.0242 0.119 Uiso 0.50 1 calc PR A -1 C94 C 0.3997(6) 0.5879(6) 0.0122(4) 0.092(2) Uani 0.50 1 d PDU A -1 H94A H 0.3914 0.6205 0.0549 0.110 Uiso 0.50 1 calc PR A -1 H94B H 0.3398 0.5684 0.0229 0.110 Uiso 0.50 1 calc PR A -1 C95 C 0.3909(15) 0.6548(13) -0.0414(12) 0.096(3) Uani 0.50 1 d PDU A -1 H95A H 0.3241 0.7115 -0.0233 0.144 Uiso 0.50 1 calc PR A -1 H95B H 0.3906 0.6256 -0.0821 0.144 Uiso 0.50 1 calc PR A -1 H95C H 0.4523 0.6717 -0.0545 0.144 Uiso 0.50 1 calc PR A -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 Sc1 0.01397(14) 0.01397(14) 0.01566(14) -0.00037(10) -0.00355(11) -0.00416(11) P1 0.01761(19) 0.01721(19) 0.0193(2) -0.00198(15) -0.00335(16) -0.00610(16) P2 0.0191(2) 0.0310(2) 0.0270(2) -0.00475(19) -0.00617(18) -0.00836(18) N1 0.0148(6) 0.0150(6) 0.0193(7) -0.0022(5) -0.0020(5) -0.0042(5) N2 0.0208(7) 0.0177(6) 0.0213(7) 0.0004(5) -0.0053(5) -0.0065(5) N3 0.0195(6) 0.0164(6) 0.0171(6) 0.0007(5) -0.0069(5) -0.0058(5) N4 0.0149(6) 0.0163(6) 0.0174(6) -0.0001(5) -0.0052(5) -0.0046(5) N5 0.0158(6) 0.0155(6) 0.0188(6) 0.0013(5) -0.0049(5) -0.0040(5) N6 0.0226(7) 0.0260(7) 0.0163(7) -0.0018(6) -0.0056(5) -0.0047(6) C1 0.0248(8) 0.0258(8) 0.0226(8) -0.0006(7) -0.0068(7) -0.0113(7) C2 0.0276(9) 0.0354(10) 0.0333(10) 0.0011(8) -0.0131(8) -0.0092(8) C3 0.0384(11) 0.0346(10) 0.0317(10) -0.0041(8) -0.0143(8) -0.0165(9) C4 0.0217(8) 0.0181(7) 0.0262(9) -0.0022(6) -0.0045(7) -0.0053(6) C5 0.0239(9) 0.0239(9) 0.0317(10) -0.0041(7) 0.0001(7) -0.0036(7) C6 0.0275(9) 0.0272(9) 0.0346(10) 0.0021(8) -0.0120(8) -0.0047(8) C7 0.0188(7) 0.0202(8) 0.0199(8) 0.0009(6) -0.0047(6) -0.0083(6) C8 0.0274(9) 0.0207(8) 0.0252(9) 0.0010(7) -0.0078(7) -0.0103(7) C9 0.0280(9) 0.0254(8) 0.0295(9) 0.0074(7) -0.0111(7) -0.0138(7) C10 0.0445(12) 0.0321(10) 0.0370(11) 0.0093(8) -0.0142(9) -0.0244(9) C11 0.0246(8) 0.0312(9) 0.0266(9) 0.0059(7) -0.0041(7) -0.0131(7) C12 0.0224(8) 0.0234(8) 0.0233(8) 0.0008(7) -0.0017(7) -0.0079(7) C13 0.0164(7) 0.0196(7) 0.0204(8) 0.0009(6) -0.0046(6) -0.0069(6) C14 0.0153(7) 0.0188(7) 0.0205(8) -0.0010(6) -0.0013(6) -0.0058(6) C15 0.0186(7) 0.0238(8) 0.0238(8) -0.0012(7) -0.0059(6) -0.0059(6) C16 0.0276(9) 0.0296(9) 0.0237(9) -0.0053(7) -0.0067(7) -0.0100(7) C17 0.0236(8) 0.0273(9) 0.0259(9) -0.0080(7) -0.0017(7) -0.0056(7) C18 0.0294(10) 0.0418(12) 0.0330(11) -0.0175(9) -0.0011(8) -0.0046(9) C19 0.0175(8) 0.0306(9) 0.0285(9) -0.0093(7) -0.0022(7) -0.0038(7) C20 0.0167(7) 0.0228(8) 0.0241(8) -0.0038(7) -0.0032(6) -0.0061(6) C21 0.0251(9) 0.0370(11) 0.0419(12) 0.0020(9) -0.0144(8) -0.0080(8) C22 0.0651(17) 0.0505(15) 0.090(2) 0.0115(15) -0.0578(17) -0.0192(13) C23 0.0322(11) 0.0333(11) 0.0576(15) -0.0012(10) -0.0157(10) -0.0055(9) C24 0.0245(9) 0.0312(10) 0.0423(11) -0.0067(8) -0.0092(8) -0.0094(8) C25 0.0418(12) 0.0482(13) 0.0487(14) -0.0034(11) -0.0022(10) -0.0296(11) C26 0.0433(13) 0.0380(12) 0.0676(17) -0.0102(11) -0.0227(12) -0.0179(10) C27 0.0274(8) 0.0165(7) 0.0206(8) 0.0004(6) -0.0097(7) -0.0087(6) C28 0.0294(9) 0.0212(8) 0.0298(9) 0.0013(7) -0.0069(7) -0.0110(7) C29 0.0402(11) 0.0307(10) 0.0436(12) 0.0019(9) -0.0074(9) -0.0225(9) C30 0.0506(13) 0.0224(9) 0.0519(13) -0.0003(9) -0.0126(10) -0.0212(9) C31 0.0408(11) 0.0186(8) 0.0415(11) -0.0023(8) -0.0130(9) -0.0106(8) C32 0.0290(9) 0.0172(7) 0.0260(9) -0.0007(6) -0.0105(7) -0.0073(7) C33 0.0284(9) 0.0241(9) 0.0379(11) 0.0001(8) -0.0002(8) -0.0130(8) C34 0.0467(13) 0.0518(14) 0.0403(13) -0.0097(11) -0.0078(10) -0.0172(11) C35 0.0321(11) 0.0471(13) 0.0412(13) 0.0066(10) -0.0055(9) -0.0063(10) C36 0.0262(9) 0.0181(8) 0.0322(10) -0.0030(7) -0.0087(7) -0.0050(7) C37 0.0377(11) 0.0335(11) 0.0576(15) 0.0033(10) -0.0233(11) -0.0048(9) C38 0.0414(12) 0.0490(13) 0.0357(12) -0.0087(10) -0.0053(10) -0.0161(10) C39 0.0171(7) 0.0248(8) 0.0155(7) 0.0004(6) -0.0063(6) -0.0058(6) C40 0.0236(8) 0.0266(8) 0.0199(8) 0.0033(7) -0.0096(7) -0.0089(7) C41 0.0371(10) 0.0395(11) 0.0191(9) 0.0059(8) -0.0073(8) -0.0157(9) C42 0.0400(11) 0.0447(12) 0.0183(9) -0.0024(8) -0.0060(8) -0.0154(9) C43 0.0345(10) 0.0337(10) 0.0220(9) -0.0056(7) -0.0096(8) -0.0097(8) C44 0.0194(8) 0.0258(8) 0.0202(8) -0.0006(6) -0.0083(6) -0.0060(6) C45 0.0354(10) 0.0261(9) 0.0252(9) 0.0075(7) -0.0139(8) -0.0135(8) C46 0.0518(13) 0.0414(12) 0.0397(12) 0.0154(10) -0.0188(10) -0.0296(11) C47 0.0441(12) 0.0269(10) 0.0401(12) 0.0056(9) -0.0183(10) -0.0096(9) C48 0.0290(9) 0.0239(8) 0.0249(9) -0.0013(7) -0.0104(7) -0.0117(7) C49 0.0352(11) 0.0505(13) 0.0444(12) 0.0019(10) -0.0141(9) -0.0247(10) C50 0.0533(13) 0.0268(10) 0.0342(11) -0.0018(8) -0.0186(10) -0.0113(9) C51 0.0182(7) 0.0204(7) 0.0197(8) 0.0013(6) -0.0085(6) -0.0055(6) C52 0.0174(7) 0.0169(7) 0.0211(8) -0.0004(6) -0.0066(6) -0.0047(6) C53 0.0173(7) 0.0265(8) 0.0238(8) 0.0004(7) -0.0080(6) -0.0051(6) C54 0.0150(7) 0.0265(8) 0.0231(8) -0.0028(7) -0.0025(6) -0.0029(6) C55 0.0174(7) 0.0223(8) 0.0191(8) -0.0017(6) -0.0025(6) -0.0052(6) C56 0.0172(7) 0.0149(7) 0.0180(7) -0.0004(6) -0.0036(6) -0.0053(6) C57 0.0178(7) 0.0177(7) 0.0159(7) -0.0007(6) -0.0036(6) -0.0046(6) C58 0.0188(7) 0.0204(8) 0.0189(8) 0.0018(6) -0.0058(6) -0.0059(6) C59 0.0217(8) 0.0236(8) 0.0190(8) 0.0015(6) -0.0074(6) -0.0036(7) C60 0.0314(10) 0.0387(11) 0.0286(10) -0.0060(8) -0.0171(8) -0.0010(8) C61 0.0313(10) 0.0526(13) 0.0378(12) -0.0079(10) -0.0219(9) -0.0006(9) C62 0.0220(9) 0.0389(11) 0.0320(10) -0.0018(8) -0.0116(8) 0.0020(8) C63 0.0196(8) 0.0226(8) 0.0246(9) 0.0044(7) -0.0076(7) -0.0022(6) C64 0.0184(7) 0.0192(7) 0.0197(8) 0.0009(6) -0.0049(6) -0.0049(6) C65 0.0376(10) 0.0282(9) 0.0231(9) 0.0084(7) -0.0045(8) -0.0065(8) C66 0.0204(8) 0.0273(9) 0.0254(9) 0.0017(7) -0.0060(7) -0.0003(7) C67 0.0234(8) 0.0245(8) 0.0183(8) -0.0022(7) -0.0070(7) 0.0022(7) C68 0.0318(9) 0.0281(9) 0.0259(9) -0.0049(7) -0.0126(8) -0.0020(8) C69 0.0432(12) 0.0394(11) 0.0400(12) -0.0022(9) -0.0155(10) -0.0194(10) C70 0.0519(13) 0.0364(11) 0.0335(11) -0.0094(9) -0.0223(10) -0.0031(10) C71 0.0592(15) 0.0450(13) 0.0228(10) -0.0084(9) -0.0148(10) 0.0049(11) C72 0.0401(12) 0.0443(12) 0.0210(10) 0.0046(9) -0.0009(8) 0.0042(10) C73 0.0253(9) 0.0316(10) 0.0278(10) 0.0016(8) -0.0043(8) 0.0016(8) C74 0.0323(11) 0.0527(14) 0.0441(13) 0.0107(11) -0.0033(10) -0.0152(10) C81 0.079(2) 0.085(2) 0.099(3) 0.034(2) -0.034(2) -0.037(2) C82 0.161(5) 0.187(5) 0.092(3) 0.059(3) -0.072(3) -0.116(5) C83 0.089(3) 0.070(2) 0.125(4) 0.030(2) -0.045(3) -0.033(2) C84 0.207(6) 0.223(7) 0.149(5) 0.094(5) -0.107(5) -0.166(6) C85 0.110(3) 0.141(4) 0.115(4) 0.040(3) -0.051(3) -0.078(3) C86 0.211(7) 0.101(4) 0.199(7) 0.045(4) -0.109(6) -0.071(5) C87 0.165(6) 0.165(6) 0.101(4) 0.028(4) 0.030(4) 0.053(5) C88 0.194(7) 0.319(11) 0.085(4) -0.051(5) 0.038(4) -0.177(8) C89 0.094(4) 0.261(9) 0.372(13) 0.193(9) -0.102(6) -0.098(5) C90 0.161(5) 0.105(4) 0.099(4) 0.015(3) -0.027(3) -0.005(3) C91 0.064(6) 0.089(3) 0.137(12) 0.037(5) -0.039(7) -0.035(3) C92 0.064(4) 0.076(5) 0.096(6) -0.004(4) -0.019(4) -0.006(3) C93 0.106(5) 0.070(5) 0.108(11) 0.009(5) -0.041(7) -0.020(4) C94 0.057(4) 0.115(6) 0.093(6) 0.048(5) -0.025(4) -0.031(4) C95 0.064(6) 0.089(3) 0.137(12) 0.037(5) -0.039(7) -0.035(3) _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 N2 2.0585(14) . ? Sc1 N1 2.1851(13) . ? Sc1 N4 2.2464(13) . ? Sc1 N5 2.3699(14) . ? Sc1 N3 2.4572(14) . ? Sc1 P1 2.9072(5) . ? P1 C7 1.8132(17) . ? P1 C4 1.8588(17) . ? P1 C1 1.8620(19) . ? P2 C20 1.8566(18) . ? P2 C24 1.870(2) . ? P2 C21 1.875(2) . ? N1 C13 1.410(2) . ? N1 C14 1.4453(19) . ? N2 C27 1.400(2) . ? N2 H2 0.8800 . ? N3 C51 1.284(2) . ? N3 C39 1.450(2) . ? N4 C52 1.354(2) . ? N4 C56 1.371(2) . ? N5 C64 1.317(2) . ? N5 C57 1.4197(19) . ? N6 C58 1.296(2) . ? N6 C67 1.418(2) . ? C1 C2 1.528(3) . ? C1 C3 1.531(3) . ? C1 H1 1.0000 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C6 1.522(3) . ? C4 C5 1.540(2) . ? C4 H4 1.0000 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.394(2) . ? C7 C13 1.421(2) . ? C8 C9 1.399(2) . ? C8 H8 0.9500 . ? C9 C11 1.385(3) . ? C9 C10 1.513(2) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.380(2) . ? C11 H11 0.9500 . ? C12 C13 1.419(2) . ? C12 H12 0.9500 . ? C14 C15 1.392(2) . ? C14 C20 1.419(2) . ? C15 C16 1.390(2) . ? C15 H15 0.9500 . ? C16 C17 1.383(3) . ? C16 H16 0.9500 . ? C17 C19 1.390(3) . ? C17 C18 1.509(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.411(2) . ? C19 H19 0.9500 . ? C21 C23 1.525(3) . ? C21 C22 1.531(3) . ? C21 H21 1.0000 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.529(3) . ? C24 C26 1.533(3) . ? C24 H24 1.0000 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C32 1.423(2) . ? C27 C28 1.428(2) . ? C28 C29 1.389(3) . ? C28 C33 1.517(3) . ? C29 C30 1.375(3) . ? C29 H29 0.9500 . ? C30 C31 1.378(3) . ? C30 H30 0.9500 . ? C31 C32 1.396(2) . ? C31 H31 0.9500 . ? C32 C36 1.529(3) . ? C33 C35 1.516(3) . ? C33 C34 1.519(3) . ? C33 H33 1.0000 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C38 1.525(3) . ? C36 C37 1.527(3) . ? C36 H36 1.0000 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.403(2) . ? C39 C44 1.403(2) . ? C40 C41 1.399(2) . ? C40 C45 1.512(2) . ? C41 C42 1.386(3) . ? C41 H41 0.9500 . ? C42 C43 1.379(3) . ? C42 H42 0.9500 . ? C43 C44 1.393(2) . ? C43 H43 0.9500 . ? C44 C48 1.518(2) . ? C45 C46 1.528(3) . ? C45 C47 1.535(3) . ? C45 H45 1.0000 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C50 1.525(3) . ? C48 C49 1.544(3) . ? C48 H48 1.0000 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.454(2) . ? C51 H51 0.9500 . ? C52 C53 1.379(2) . ? C53 C54 1.413(2) . ? C53 H53 0.9500 . ? C54 C55 1.364(2) . ? C54 H54 0.9500 . ? C55 C56 1.435(2) . ? C55 H55 0.9500 . ? C56 C57 1.401(2) . ? C57 C58 1.441(2) . ? C58 C59 1.534(2) . ? C59 C60 1.501(3) . ? C59 C64 1.510(2) . ? C59 C65 1.566(3) . ? C60 C61 1.341(3) . ? C60 H60 0.9500 . ? C61 C62 1.449(3) . ? C61 H61 0.9500 . ? C62 C63 1.352(3) . ? C62 H62 0.9500 . ? C63 C64 1.445(2) . ? C63 C66 1.491(2) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C73 1.399(3) . ? C67 C68 1.409(3) . ? C68 C70 1.396(3) . ? C68 C69 1.498(3) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C71 1.369(4) . ? C70 H70 0.9500 . ? C71 C72 1.377(4) . ? C71 H71 0.9500 . ? C72 C73 1.402(3) . ? C72 H72 0.9500 . ? C73 C74 1.498(3) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C81 C82 1.452(5) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C83 1.423(5) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.420(5) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C85 1.432(6) . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 C87 1.445(7) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.419(8) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 C89 1.389(8) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.447(7) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C92 1.473(12) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 C93 1.442(15) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C94 1.471(16) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.472(13) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? 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 N2 Sc1 N1 99.62(5) . . ? N2 Sc1 N4 114.27(5) . . ? N1 Sc1 N4 143.81(5) . . ? N2 Sc1 N5 96.75(5) . . ? N1 Sc1 N5 118.06(5) . . ? N4 Sc1 N5 71.73(5) . . ? N2 Sc1 N3 92.61(5) . . ? N1 Sc1 N3 98.34(5) . . ? N4 Sc1 N3 68.99(5) . . ? N5 Sc1 N3 140.01(5) . . ? N2 Sc1 P1 163.38(4) . . ? N1 Sc1 P1 70.49(4) . . ? N4 Sc1 P1 78.98(4) . . ? N5 Sc1 P1 77.37(3) . . ? N3 Sc1 P1 101.88(3) . . ? C7 P1 C4 103.24(8) . . ? C7 P1 C1 104.55(8) . . ? C4 P1 C1 102.92(8) . . ? C7 P1 Sc1 96.90(5) . . ? C4 P1 Sc1 128.91(6) . . ? C1 P1 Sc1 116.68(6) . . ? C20 P2 C24 101.66(9) . . ? C20 P2 C21 102.48(9) . . ? C24 P2 C21 103.41(9) . . ? C13 N1 C14 110.85(12) . . ? C13 N1 Sc1 128.18(10) . . ? C14 N1 Sc1 118.31(10) . . ? C27 N2 Sc1 153.57(12) . . ? C27 N2 H2 103.2 . . ? Sc1 N2 H2 103.2 . . ? C51 N3 C39 116.32(14) . . ? C51 N3 Sc1 113.91(11) . . ? C39 N3 Sc1 129.51(10) . . ? C52 N4 C56 119.02(13) . . ? C52 N4 Sc1 122.07(10) . . ? C56 N4 Sc1 118.91(10) . . ? C64 N5 C57 108.00(13) . . ? C64 N5 Sc1 139.91(11) . . ? C57 N5 Sc1 111.29(10) . . ? C58 N6 C67 124.34(15) . . ? C2 C1 C3 109.73(15) . . ? C2 C1 P1 109.43(12) . . ? C3 C1 P1 115.94(13) . . ? C2 C1 H1 107.1 . . ? C3 C1 H1 107.1 . . ? P1 C1 H1 107.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C6 C4 C5 110.70(15) . . ? C6 C4 P1 111.73(12) . . ? C5 C4 P1 111.04(12) . . ? C6 C4 H4 107.7 . . ? C5 C4 H4 107.7 . . ? P1 C4 H4 107.7 . . ? 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 . . ? C4 C6 H6A 109.5 . . ? C4 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C4 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C13 120.35(15) . . ? C8 C7 P1 123.03(13) . . ? C13 C7 P1 116.62(12) . . ? C7 C8 C9 123.06(16) . . ? C7 C8 H8 118.5 . . ? C9 C8 H8 118.5 . . ? C11 C9 C8 116.18(16) . . ? C11 C9 C10 122.67(17) . . ? C8 C9 C10 121.15(17) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C9 122.42(17) . . ? C12 C11 H11 118.8 . . ? C9 C11 H11 118.8 . . ? C11 C12 C13 122.03(16) . . ? C11 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? N1 C13 C12 123.00(14) . . ? N1 C13 C7 121.28(14) . . ? C12 C13 C7 115.73(15) . . ? C15 C14 C20 118.62(15) . . ? C15 C14 N1 117.49(14) . . ? C20 C14 N1 123.68(15) . . ? C16 C15 C14 122.41(16) . . ? C16 C15 H15 118.8 . . ? C14 C15 H15 118.8 . . ? C17 C16 C15 120.26(17) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C16 C17 C19 117.69(16) . . ? C16 C17 C18 121.25(18) . . ? C19 C17 C18 121.06(17) . . ? 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 C20 123.81(16) . . ? C17 C19 H19 118.1 . . ? C20 C19 H19 118.1 . . ? C19 C20 C14 117.13(16) . . ? C19 C20 P2 120.49(13) . . ? C14 C20 P2 122.37(12) . . ? C23 C21 C22 108.18(19) . . ? C23 C21 P2 111.07(14) . . ? C22 C21 P2 110.09(16) . . ? C23 C21 H21 109.2 . . ? C22 C21 H21 109.2 . . ? P2 C21 H21 109.2 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C26 110.58(18) . . ? C25 C24 P2 116.25(14) . . ? C26 C24 P2 113.22(16) . . ? C25 C24 H24 105.2 . . ? C26 C24 H24 105.2 . . ? P2 C24 H24 105.2 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? N2 C27 C32 122.62(16) . . ? N2 C27 C28 120.17(15) . . ? C32 C27 C28 117.20(15) . . ? C29 C28 C27 120.12(17) . . ? C29 C28 C33 118.22(17) . . ? C27 C28 C33 121.53(15) . . ? C30 C29 C28 122.17(19) . . ? C30 C29 H29 118.9 . . ? C28 C29 H29 118.9 . . ? C29 C30 C31 118.27(18) . . ? C29 C30 H30 120.9 . . ? C31 C30 H30 120.9 . . ? C30 C31 C32 122.42(18) . . ? C30 C31 H31 118.8 . . ? C32 C31 H31 118.8 . . ? C31 C32 C27 119.62(17) . . ? C31 C32 C36 116.59(16) . . ? C27 C32 C36 123.77(15) . . ? C35 C33 C28 114.51(18) . . ? C35 C33 C34 110.53(17) . . ? C28 C33 C34 109.72(18) . . ? C35 C33 H33 107.3 . . ? C28 C33 H33 107.3 . . ? C34 C33 H33 107.3 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C38 C36 C37 109.25(17) . . ? C38 C36 C32 112.25(16) . . ? C37 C36 C32 109.93(17) . . ? C38 C36 H36 108.4 . . ? C37 C36 H36 108.4 . . ? C32 C36 H36 108.4 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C40 C39 C44 121.78(15) . . ? C40 C39 N3 118.82(15) . . ? C44 C39 N3 119.37(15) . . ? C41 C40 C39 118.07(17) . . ? C41 C40 C45 120.48(17) . . ? C39 C40 C45 121.40(15) . . ? C42 C41 C40 120.92(18) . . ? C42 C41 H41 119.5 . . ? C40 C41 H41 119.5 . . ? C43 C42 C41 119.66(18) . . ? C43 C42 H42 120.2 . . ? C41 C42 H42 120.2 . . ? C42 C43 C44 121.89(18) . . ? C42 C43 H43 119.1 . . ? C44 C43 H43 119.1 . . ? C43 C44 C39 117.57(17) . . ? C43 C44 C48 119.91(16) . . ? C39 C44 C48 122.47(15) . . ? C40 C45 C46 113.92(16) . . ? C40 C45 C47 109.62(16) . . ? C46 C45 C47 109.03(16) . . ? C40 C45 H45 108.0 . . ? C46 C45 H45 108.0 . . ? C47 C45 H45 108.0 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C44 C48 C50 113.21(16) . . ? C44 C48 C49 109.23(16) . . ? C50 C48 C49 109.37(16) . . ? C44 C48 H48 108.3 . . ? C50 C48 H48 108.3 . . ? C49 C48 H48 108.3 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? N3 C51 C52 120.50(15) . . ? N3 C51 H51 119.8 . . ? C52 C51 H51 119.8 . . ? N4 C52 C53 124.10(15) . . ? N4 C52 C51 114.40(14) . . ? C53 C52 C51 121.49(15) . . ? C52 C53 C54 117.34(16) . . ? C52 C53 H53 121.3 . . ? C54 C53 H53 121.3 . . ? C55 C54 C53 120.09(15) . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C54 C55 C56 120.13(15) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? N4 C56 C57 116.92(13) . . ? N4 C56 C55 119.32(15) . . ? C57 C56 C55 123.72(15) . . ? C56 C57 N5 118.42(14) . . ? C56 C57 C58 130.24(14) . . ? N5 C57 C58 111.25(14) . . ? N6 C58 C57 124.31(15) . . ? N6 C58 C59 131.09(16) . . ? C57 C58 C59 104.39(13) . . ? C60 C59 C64 111.77(15) . . ? C60 C59 C58 123.53(16) . . ? C64 C59 C58 101.39(13) . . ? C60 C59 C65 105.59(16) . . ? C64 C59 C65 107.98(14) . . ? C58 C59 C65 105.75(14) . . ? C61 C60 C59 118.46(18) . . ? C61 C60 H60 120.8 . . ? C59 C60 H60 120.8 . . ? C60 C61 C62 121.87(19) . . ? C60 C61 H61 119.1 . . ? C62 C61 H61 119.1 . . ? C63 C62 C61 123.00(17) . . ? C63 C62 H62 118.5 . . ? C61 C62 H62 118.5 . . ? C62 C63 C64 115.93(16) . . ? C62 C63 C66 123.34(16) . . ? C64 C63 C66 120.71(16) . . ? N5 C64 C63 127.36(15) . . ? N5 C64 C59 113.20(14) . . ? C63 C64 C59 119.43(15) . . ? C59 C65 H65A 109.5 . . ? C59 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C59 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C73 C67 C68 120.56(17) . . ? C73 C67 N6 118.60(18) . . ? C68 C67 N6 120.11(17) . . ? C70 C68 C67 118.2(2) . . ? C70 C68 C69 120.6(2) . . ? C67 C68 C69 121.17(17) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C71 C70 C68 121.7(2) . . ? C71 C70 H70 119.2 . . ? C68 C70 H70 119.2 . . ? C70 C71 C72 119.7(2) . . ? C70 C71 H71 120.1 . . ? C72 C71 H71 120.1 . . ? C71 C72 C73 121.2(2) . . ? C71 C72 H72 119.4 . . ? C73 C72 H72 119.4 . . ? C67 C73 C72 118.5(2) . . ? C67 C73 C74 120.51(19) . . ? C72 C73 C74 121.0(2) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C82 C81 H81A 109.5 . . ? C82 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C82 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C83 C82 C81 118.5(4) . . ? C83 C82 H82A 107.7 . . ? C81 C82 H82A 107.7 . . ? C83 C82 H82B 107.7 . . ? C81 C82 H82B 107.7 . . ? H82A C82 H82B 107.1 . . ? C84 C83 C82 125.9(4) . . ? C84 C83 H83A 105.9 . . ? C82 C83 H83A 105.9 . . ? C84 C83 H83B 105.9 . . ? C82 C83 H83B 105.9 . . ? H83A C83 H83B 106.2 . . ? C83 C84 C85 121.1(4) . . ? C83 C84 H84A 107.0 . . ? C85 C84 H84A 107.0 . . ? C83 C84 H84B 107.0 . . ? C85 C84 H84B 107.0 . . ? H84A C84 H84B 106.8 . . ? C84 C85 H85A 109.5 . . ? C84 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C84 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C87 C86 H86A 109.5 . . ? C87 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C87 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C88 C87 C86 109.6(5) . . ? C88 C87 H87A 109.8 . . ? C86 C87 H87A 109.8 . . ? C88 C87 H87B 109.8 . . ? C86 C87 H87B 109.8 . . ? H87A C87 H87B 108.2 . . ? C89 C88 C87 141.0(6) . . ? C89 C88 H88A 101.8 . . ? C87 C88 H88A 101.8 . . ? C89 C88 H88B 101.8 . . ? C87 C88 H88B 101.8 . . ? H88A C88 H88B 104.7 . . ? C88 C89 C90 124.4(6) . . ? C88 C89 H89A 106.2 . . ? C90 C89 H89A 106.2 . . ? C88 C89 H89B 106.2 . . ? C90 C89 H89B 106.2 . . ? H89A C89 H89B 106.4 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C92 C91 H91A 109.5 . . ? C92 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C92 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C93 C92 C91 120.5(15) . . ? C93 C92 H92A 107.2 . . ? C91 C92 H92A 107.2 . . ? C93 C92 H92B 107.2 . . ? C91 C92 H92B 107.2 . . ? H92A C92 H92B 106.8 . . ? C92 C93 C94 122(2) . . ? C92 C93 H93A 106.8 . . ? C94 C93 H93A 106.8 . . ? C92 C93 H93B 106.8 . . ? C94 C93 H93B 106.8 . . ? H93A C93 H93B 106.7 . . ? C93 C94 C95 114.4(14) . . ? C93 C94 H94A 108.6 . . ? C95 C94 H94A 108.7 . . ? C93 C94 H94B 108.7 . . ? C95 C94 H94B 108.7 . . ? H94A C94 H94B 107.6 . . ? C94 C95 H95A 109.5 . . ? C94 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C94 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 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 N2 Sc1 P1 C7 71.37(16) . . . . ? N1 Sc1 P1 C7 15.91(7) . . . . ? N4 Sc1 P1 C7 -144.36(7) . . . . ? N5 Sc1 P1 C7 142.13(6) . . . . ? N3 Sc1 P1 C7 -78.83(6) . . . . ? N2 Sc1 P1 C4 -175.42(16) . . . . ? N1 Sc1 P1 C4 129.13(8) . . . . ? N4 Sc1 P1 C4 -31.14(8) . . . . ? N5 Sc1 P1 C4 -104.66(8) . . . . ? N3 Sc1 P1 C4 34.38(8) . . . . ? N2 Sc1 P1 C1 -38.76(16) . . . . ? N1 Sc1 P1 C1 -94.22(7) . . . . ? N4 Sc1 P1 C1 105.52(7) . . . . ? N5 Sc1 P1 C1 32.00(7) . . . . ? N3 Sc1 P1 C1 171.04(7) . . . . ? N2 Sc1 N1 C13 168.12(13) . . . . ? N4 Sc1 N1 C13 8.43(18) . . . . ? N5 Sc1 N1 C13 -88.85(14) . . . . ? N3 Sc1 N1 C13 74.01(14) . . . . ? P1 Sc1 N1 C13 -25.70(12) . . . . ? N2 Sc1 N1 C14 8.39(13) . . . . ? N4 Sc1 N1 C14 -151.29(11) . . . . ? N5 Sc1 N1 C14 111.42(12) . . . . ? N3 Sc1 N1 C14 -85.71(12) . . . . ? P1 Sc1 N1 C14 174.57(12) . . . . ? N1 Sc1 N2 C27 170.6(3) . . . . ? N4 Sc1 N2 C27 -22.4(3) . . . . ? N5 Sc1 N2 C27 50.6(3) . . . . ? N3 Sc1 N2 C27 -90.4(3) . . . . ? P1 Sc1 N2 C27 118.7(2) . . . . ? N2 Sc1 N3 C51 112.40(12) . . . . ? N1 Sc1 N3 C51 -147.48(12) . . . . ? N4 Sc1 N3 C51 -2.65(11) . . . . ? N5 Sc1 N3 C51 8.66(15) . . . . ? P1 Sc1 N3 C51 -75.78(12) . . . . ? N2 Sc1 N3 C39 -61.51(14) . . . . ? N1 Sc1 N3 C39 38.61(14) . . . . ? N4 Sc1 N3 C39 -176.55(14) . . . . ? N5 Sc1 N3 C39 -165.24(12) . . . . ? P1 Sc1 N3 C39 110.31(13) . . . . ? N2 Sc1 N4 C52 -82.38(13) . . . . ? N1 Sc1 N4 C52 75.57(15) . . . . ? N5 Sc1 N4 C52 -171.63(13) . . . . ? N3 Sc1 N4 C52 0.75(11) . . . . ? P1 Sc1 N4 C52 108.18(12) . . . . ? N2 Sc1 N4 C56 98.81(12) . . . . ? N1 Sc1 N4 C56 -103.25(13) . . . . ? N5 Sc1 N4 C56 9.56(11) . . . . ? N3 Sc1 N4 C56 -178.06(13) . . . . ? P1 Sc1 N4 C56 -70.64(11) . . . . ? N2 Sc1 N5 C64 64.79(18) . . . . ? N1 Sc1 N5 C64 -39.91(19) . . . . ? N4 Sc1 N5 C64 178.18(18) . . . . ? N3 Sc1 N5 C64 167.06(15) . . . . ? P1 Sc1 N5 C64 -99.43(17) . . . . ? N2 Sc1 N5 C57 -127.24(11) . . . . ? N1 Sc1 N5 C57 128.06(10) . . . . ? N4 Sc1 N5 C57 -13.85(10) . . . . ? N3 Sc1 N5 C57 -24.97(14) . . . . ? P1 Sc1 N5 C57 68.54(10) . . . . ? C7 P1 C1 C2 -50.56(14) . . . . ? C4 P1 C1 C2 -158.16(13) . . . . ? Sc1 P1 C1 C2 55.07(14) . . . . ? C7 P1 C1 C3 74.17(15) . . . . ? C4 P1 C1 C3 -33.44(15) . . . . ? Sc1 P1 C1 C3 179.79(11) . . . . ? C7 P1 C4 C6 61.25(14) . . . . ? C1 P1 C4 C6 169.84(13) . . . . ? Sc1 P1 C4 C6 -49.15(15) . . . . ? C7 P1 C4 C5 -174.63(13) . . . . ? C1 P1 C4 C5 -66.04(15) . . . . ? Sc1 P1 C4 C5 74.97(15) . . . . ? C4 P1 C7 C8 35.69(17) . . . . ? C1 P1 C7 C8 -71.67(16) . . . . ? Sc1 P1 C7 C8 168.41(14) . . . . ? C4 P1 C7 C13 -143.44(13) . . . . ? C1 P1 C7 C13 109.20(14) . . . . ? Sc1 P1 C7 C13 -10.72(13) . . . . ? C13 C7 C8 C9 0.6(3) . . . . ? P1 C7 C8 C9 -178.47(15) . . . . ? C7 C8 C9 C11 3.2(3) . . . . ? C7 C8 C9 C10 -176.59(17) . . . . ? C8 C9 C11 C12 -3.1(3) . . . . ? C10 C9 C11 C12 176.71(18) . . . . ? C9 C11 C12 C13 -0.9(3) . . . . ? C14 N1 C13 C12 9.7(2) . . . . ? Sc1 N1 C13 C12 -151.20(14) . . . . ? C14 N1 C13 C7 -170.41(15) . . . . ? Sc1 N1 C13 C7 28.6(2) . . . . ? C11 C12 C13 N1 -175.50(16) . . . . ? C11 C12 C13 C7 4.6(3) . . . . ? C8 C7 C13 N1 175.68(16) . . . . ? P1 C7 C13 N1 -5.2(2) . . . . ? C8 C7 C13 C12 -4.5(2) . . . . ? P1 C7 C13 C12 174.68(13) . . . . ? C13 N1 C14 C15 -97.97(17) . . . . ? Sc1 N1 C14 C15 65.09(18) . . . . ? C13 N1 C14 C20 76.7(2) . . . . ? Sc1 N1 C14 C20 -120.29(15) . . . . ? C20 C14 C15 C16 -1.5(3) . . . . ? N1 C14 C15 C16 173.41(16) . . . . ? C14 C15 C16 C17 -1.3(3) . . . . ? C15 C16 C17 C19 2.4(3) . . . . ? C15 C16 C17 C18 -177.48(18) . . . . ? C16 C17 C19 C20 -0.9(3) . . . . ? C18 C17 C19 C20 179.01(19) . . . . ? C17 C19 C20 C14 -1.8(3) . . . . ? C17 C19 C20 P2 176.92(16) . . . . ? C15 C14 C20 C19 2.9(2) . . . . ? N1 C14 C20 C19 -171.66(16) . . . . ? C15 C14 C20 P2 -175.79(13) . . . . ? N1 C14 C20 P2 9.6(2) . . . . ? C24 P2 C20 C19 87.55(16) . . . . ? C21 P2 C20 C19 -19.21(17) . . . . ? C24 P2 C20 C14 -93.81(15) . . . . ? C21 P2 C20 C14 159.44(15) . . . . ? C20 P2 C21 C23 -61.91(17) . . . . ? C24 P2 C21 C23 -167.31(16) . . . . ? C20 P2 C21 C22 178.29(17) . . . . ? C24 P2 C21 C22 72.89(19) . . . . ? C20 P2 C24 C25 -51.64(18) . . . . ? C21 P2 C24 C25 54.39(19) . . . . ? C20 P2 C24 C26 178.70(14) . . . . ? C21 P2 C24 C26 -75.27(16) . . . . ? Sc1 N2 C27 C32 -165.5(2) . . . . ? Sc1 N2 C27 C28 15.6(4) . . . . ? N2 C27 C28 C29 173.94(18) . . . . ? C32 C27 C28 C29 -5.0(3) . . . . ? N2 C27 C28 C33 -10.2(3) . . . . ? C32 C27 C28 C33 170.85(18) . . . . ? C27 C28 C29 C30 2.0(3) . . . . ? C33 C28 C29 C30 -173.9(2) . . . . ? C28 C29 C30 C31 1.7(4) . . . . ? C29 C30 C31 C32 -2.3(4) . . . . ? C30 C31 C32 C27 -0.8(3) . . . . ? C30 C31 C32 C36 177.4(2) . . . . ? N2 C27 C32 C31 -174.52(17) . . . . ? C28 C27 C32 C31 4.4(3) . . . . ? N2 C27 C32 C36 7.4(3) . . . . ? C28 C27 C32 C36 -173.66(17) . . . . ? C29 C28 C33 C35 -57.8(3) . . . . ? C27 C28 C33 C35 126.3(2) . . . . ? C29 C28 C33 C34 67.1(2) . . . . ? C27 C28 C33 C34 -108.8(2) . . . . ? C31 C32 C36 C38 61.4(2) . . . . ? C27 C32 C36 C38 -120.5(2) . . . . ? C31 C32 C36 C37 -60.5(2) . . . . ? C27 C32 C36 C37 117.7(2) . . . . ? C51 N3 C39 C40 93.96(19) . . . . ? Sc1 N3 C39 C40 -92.26(17) . . . . ? C51 N3 C39 C44 -88.17(19) . . . . ? Sc1 N3 C39 C44 85.61(17) . . . . ? C44 C39 C40 C41 -3.9(3) . . . . ? N3 C39 C40 C41 173.88(16) . . . . ? C44 C39 C40 C45 173.47(16) . . . . ? N3 C39 C40 C45 -8.7(2) . . . . ? C39 C40 C41 C42 1.8(3) . . . . ? C45 C40 C41 C42 -175.58(18) . . . . ? C40 C41 C42 C43 0.6(3) . . . . ? C41 C42 C43 C44 -1.1(3) . . . . ? C42 C43 C44 C39 -0.9(3) . . . . ? C42 C43 C44 C48 176.59(18) . . . . ? C40 C39 C44 C43 3.5(2) . . . . ? N3 C39 C44 C43 -174.33(15) . . . . ? C40 C39 C44 C48 -173.96(16) . . . . ? N3 C39 C44 C48 8.2(2) . . . . ? C41 C40 C45 C46 -29.8(2) . . . . ? C39 C40 C45 C46 152.83(17) . . . . ? C41 C40 C45 C47 92.6(2) . . . . ? C39 C40 C45 C47 -84.7(2) . . . . ? C43 C44 C48 C50 39.8(2) . . . . ? C39 C44 C48 C50 -142.78(17) . . . . ? C43 C44 C48 C49 -82.3(2) . . . . ? C39 C44 C48 C49 95.1(2) . . . . ? C39 N3 C51 C52 179.05(14) . . . . ? Sc1 N3 C51 C52 4.3(2) . . . . ? C56 N4 C52 C53 0.6(2) . . . . ? Sc1 N4 C52 C53 -178.21(13) . . . . ? C56 N4 C52 C51 179.82(14) . . . . ? Sc1 N4 C52 C51 1.01(19) . . . . ? N3 C51 C52 N4 -3.7(2) . . . . ? N3 C51 C52 C53 175.52(16) . . . . ? N4 C52 C53 C54 -0.7(3) . . . . ? C51 C52 C53 C54 -179.88(16) . . . . ? C52 C53 C54 C55 0.4(3) . . . . ? C53 C54 C55 C56 0.0(3) . . . . ? C52 N4 C56 C57 177.67(14) . . . . ? Sc1 N4 C56 C57 -3.49(19) . . . . ? C52 N4 C56 C55 -0.2(2) . . . . ? Sc1 N4 C56 C55 178.67(11) . . . . ? C54 C55 C56 N4 -0.1(2) . . . . ? C54 C55 C56 C57 -177.78(16) . . . . ? N4 C56 C57 N5 -10.5(2) . . . . ? C55 C56 C57 N5 167.22(15) . . . . ? N4 C56 C57 C58 173.32(16) . . . . ? C55 C56 C57 C58 -8.9(3) . . . . ? C64 N5 C57 C56 -170.19(15) . . . . ? Sc1 N5 C57 C56 17.92(18) . . . . ? C64 N5 C57 C58 6.67(19) . . . . ? Sc1 N5 C57 C58 -165.22(11) . . . . ? C67 N6 C58 C57 -177.36(17) . . . . ? C67 N6 C58 C59 8.7(3) . . . . ? C56 C57 C58 N6 -11.4(3) . . . . ? N5 C57 C58 N6 172.26(16) . . . . ? C56 C57 C58 C59 163.92(17) . . . . ? N5 C57 C58 C59 -12.46(18) . . . . ? N6 C58 C59 C60 -46.6(3) . . . . ? C57 C58 C59 C60 138.56(17) . . . . ? N6 C58 C59 C64 -172.59(18) . . . . ? C57 C58 C59 C64 12.59(17) . . . . ? N6 C58 C59 C65 74.8(2) . . . . ? C57 C58 C59 C65 -100.00(15) . . . . ? C64 C59 C60 C61 -26.9(3) . . . . ? C58 C59 C60 C61 -148.2(2) . . . . ? C65 C59 C60 C61 90.2(2) . . . . ? C59 C60 C61 C62 5.5(3) . . . . ? C60 C61 C62 C63 10.2(4) . . . . ? C61 C62 C63 C64 -0.9(3) . . . . ? C61 C62 C63 C66 177.5(2) . . . . ? C57 N5 C64 C63 -177.15(17) . . . . ? Sc1 N5 C64 C63 -8.9(3) . . . . ? C57 N5 C64 C59 2.48(19) . . . . ? Sc1 N5 C64 C59 170.70(12) . . . . ? C62 C63 C64 N5 156.39(19) . . . . ? C66 C63 C64 N5 -22.1(3) . . . . ? C62 C63 C64 C59 -23.2(3) . . . . ? C66 C63 C64 C59 158.28(16) . . . . ? C60 C59 C64 N5 -143.12(16) . . . . ? C58 C59 C64 N5 -9.71(19) . . . . ? C65 C59 C64 N5 101.17(17) . . . . ? C60 C59 C64 C63 36.5(2) . . . . ? C58 C59 C64 C63 169.96(15) . . . . ? C65 C59 C64 C63 -79.2(2) . . . . ? C58 N6 C67 C73 -108.2(2) . . . . ? C58 N6 C67 C68 81.6(2) . . . . ? C73 C67 C68 C70 4.2(3) . . . . ? N6 C67 C68 C70 174.27(17) . . . . ? C73 C67 C68 C69 -174.16(18) . . . . ? N6 C67 C68 C69 -4.1(3) . . . . ? C67 C68 C70 C71 -3.4(3) . . . . ? C69 C68 C70 C71 175.0(2) . . . . ? C68 C70 C71 C72 0.8(3) . . . . ? C70 C71 C72 C73 1.2(3) . . . . ? C68 C67 C73 C72 -2.4(3) . . . . ? N6 C67 C73 C72 -172.59(17) . . . . ? C68 C67 C73 C74 176.80(18) . . . . ? N6 C67 C73 C74 6.6(3) . . . . ? C71 C72 C73 C67 -0.3(3) . . . . ? C71 C72 C73 C74 -179.5(2) . . . . ? C81 C82 C83 C84 -177.2(5) . . . . ? C82 C83 C84 C85 -174.8(6) . . . . ? C86 C87 C88 C89 -54.5(17) . . . . ? C87 C88 C89 C90 162.6(10) . . . . ? C91 C92 C93 C94 175(4) . . . . ? C92 C93 C94 C95 173(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.57 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.865 _refine_diff_density_min -0.618 _refine_diff_density_rms 0.060