# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _publ_contact_author ; A. Devi Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; _publ_contact_author_phone '049 234 32-24150' _publ_contact_author_fax '049 234 321-4174' _publ_contact_author_email anjana.devi@rub.de _publ_requested_coeditor_name ? _publ_contact_letter ; ; #============================================================================== # 2. TITLE AND AUTHOR LIST _publ_section_title ; Evaluation of guanidinate complexes of Sc, Y and Er for MOCVD of oxide films ; loop_ _publ_author_name _publ_author_address 'A. Devi' ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; A.Milanov ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'Ke Xu' ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; S.Cwik ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'H. Parala' ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'T.de los Arcos' ; Institut f\"ur Experimantalphysik II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'M. Winter' ; Lehrstuhl f\"ur Anorganische Chemie II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; ; H.-W.Becker ; ; Dynamitron-Tandem-Laboratorium Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'D. Rogalla' ; Dynamitron-Tandem-Laboratorium Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; 'R. Cross' ; Emerging Technologies Research Centre De Montfort University Leicester, LE1 9BH UK ; 'Shashi Paul' ; Emerging Technologies Research Centre De Montfort University Leicester, LE1 9BH UK ; 'J. Winter' ; Institut f\"ur Experimantalphysik II Ruhr-Universit\"at Bochum Universit\"atsstrasse 150 44780 Bochum Bundesrepublik Deutschland ; #============================================================================== # 4. TEXT _publ_section_abstract ; ; _publ_section_comment ; ; _publ_section_experimental ; ; _publ_section_references ; ; _publ_section_figure_captions ; ; _publ_section_acknowledgements ; ; _publ_contact_author_name 'A. Devi' #============================================================================== data_cvd292b _database_code_depnum_ccdc_archive 'CCDC 820710' #TrackingRef '- Sc_Er.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H60 N9 Sc' _chemical_formula_weight 555.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5947(4) _cell_length_b 10.9861(4) _cell_length_c 16.2575(6) _cell_angle_alpha 91.310(3) _cell_angle_beta 96.397(3) _cell_angle_gamma 115.717(3) _cell_volume 1688.87(11) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 7049 _cell_measurement_theta_min 2.621 _cell_measurement_theta_max 36.595 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 612 _exptl_absorpt_coefficient_mu 0.247 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.960 _exptl_absorpt_correction_T_max 0.980 _exptl_absorpt_process_details abspack _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Sapphire2-CCD, Oxford Diffraction' _diffrn_measurement_method '1109 images at 1.0 deg. in \w and 30 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26456 _diffrn_reflns_av_R_equivalents 0.0849 _diffrn_reflns_av_sigmaI/netI 0.0814 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5938 _reflns_number_gt 3874 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD 171_32_24, Oxford Diffraction' _computing_cell_refinement 'CrysAlis RED 171_32_23, Oxford Diffraction' _computing_data_reduction 'CrysAlis RED 171_32_24, Oxford Diffraction' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS-97 (Sheldrick, 1990)' _computing_publication_material 'SHELXS-97 (Sheldrick, 1990)' _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^)+(0.0340P)^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 5937 _refine_ls_number_parameters 340 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0342 _refine_ls_wR_factor_ref 0.0730 _refine_ls_wR_factor_gt 0.0683 _refine_ls_goodness_of_fit_ref 0.865 _refine_ls_restrained_S_all 0.865 _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 0.67827(4) 0.87027(3) 0.74664(2) 0.01526(10) Uani 1 1 d . . . N1 N 0.56539(15) 0.79578(14) 0.61931(8) 0.0162(3) Uani 1 1 d . . . N4 N 0.74170(15) 0.70747(14) 0.77742(8) 0.0164(3) Uani 1 1 d . . . N2 N 0.44460(14) 0.76873(14) 0.72710(8) 0.0164(3) Uani 1 1 d . . . N8 N 0.71791(15) 1.08594(14) 0.75803(8) 0.0171(3) Uani 1 1 d . . . N5 N 0.71565(14) 0.83351(14) 0.87816(8) 0.0162(3) Uani 1 1 d . . . N7 N 0.88270(14) 1.02921(14) 0.71879(8) 0.0173(3) Uani 1 1 d . . . N6 N 0.78065(16) 0.65776(15) 0.91888(9) 0.0220(4) Uani 1 1 d . . . C81 C 0.64356(19) 1.17217(18) 0.75620(11) 0.0196(4) Uani 1 1 d . . . H81A H 0.7059 1.2619 0.7371 0.024 Uiso 1 1 calc R . . C51 C 0.75592(18) 0.90346(18) 0.96184(11) 0.0195(4) Uani 1 1 d . . . H51A H 0.8012 0.8577 0.9987 0.023 Uiso 1 1 calc R . . C41 C 0.72798(19) 0.57772(18) 0.74128(11) 0.0192(4) Uani 1 1 d . . . H41A H 0.7346 0.5213 0.7874 0.023 Uiso 1 1 calc R . . C21 C 0.32634(18) 0.68914(18) 0.77194(11) 0.0189(4) Uani 1 1 d . . . H21A H 0.2436 0.6291 0.7307 0.023 Uiso 1 1 calc R . . C11 C 0.58730(19) 0.82599(18) 0.53308(10) 0.0193(4) Uani 1 1 d . . . H11A H 0.4930 0.7982 0.4992 0.023 Uiso 1 1 calc R . . C52 C 0.8612(2) 1.05053(18) 0.95990(11) 0.0254(5) Uani 1 1 d . . . H52A H 0.9448 1.0549 0.9371 0.038 Uiso 1 1 calc R . . H52B H 0.8893 1.0946 1.0164 0.038 Uiso 1 1 calc R . . H52C H 0.8175 1.0971 0.9249 0.038 Uiso 1 1 calc R . . C71 C 1.03107(18) 1.05723(19) 0.71850(11) 0.0207(4) Uani 1 1 d . . . H71A H 1.0892 1.1576 0.7212 0.025 Uiso 1 1 calc R . . N9 N 0.93058(16) 1.26587(15) 0.72588(9) 0.0237(4) Uani 1 1 d . . . N3 N 0.31172(15) 0.68693(15) 0.59210(9) 0.0212(4) Uani 1 1 d . . . C12 C 0.6760(2) 0.97707(18) 0.52738(11) 0.0248(5) Uani 1 1 d . . . H12A H 0.6295 1.0278 0.5503 0.037 Uiso 1 1 calc R . . H12B H 0.6857 0.9953 0.4691 0.037 Uiso 1 1 calc R . . H12C H 0.7698 1.0054 0.5591 0.037 Uiso 1 1 calc R . . C22 C 0.2845(2) 0.7817(2) 0.82127(12) 0.0334(5) Uani 1 1 d . . . H22A H 0.2581 0.8376 0.7835 0.050 Uiso 1 1 calc R . . H22B H 0.3645 0.8404 0.8624 0.050 Uiso 1 1 calc R . . H22C H 0.2039 0.7268 0.8497 0.050 Uiso 1 1 calc R . . C82 C 0.50734(19) 1.1077(2) 0.69586(12) 0.0283(5) Uani 1 1 d . . . H82A H 0.5291 1.0933 0.6405 0.043 Uiso 1 1 calc R . . H82B H 0.4608 1.1678 0.6936 0.043 Uiso 1 1 calc R . . H82C H 0.4444 1.0205 0.7146 0.043 Uiso 1 1 calc R . . C72 C 1.0502(2) 0.9948(2) 0.63939(12) 0.0345(5) Uani 1 1 d . . . H72A H 1.0177 1.0309 0.5912 0.052 Uiso 1 1 calc R . . H72B H 0.9947 0.8961 0.6362 0.052 Uiso 1 1 calc R . . H72C H 1.1504 1.0170 0.6396 0.052 Uiso 1 1 calc R . . C13 C 0.6586(2) 0.74643(19) 0.49765(11) 0.0276(5) Uani 1 1 d . . . H13A H 0.6008 0.6493 0.5012 0.041 Uiso 1 1 calc R . . H13B H 0.7522 0.7741 0.5295 0.041 Uiso 1 1 calc R . . H13C H 0.6688 0.7647 0.4394 0.041 Uiso 1 1 calc R . . C42 C 0.8470(2) 0.6020(2) 0.68997(12) 0.0285(5) Uani 1 1 d . . . H42A H 0.9382 0.6511 0.7250 0.043 Uiso 1 1 calc R . . H42B H 0.8405 0.6558 0.6438 0.043 Uiso 1 1 calc R . . H42C H 0.8391 0.5148 0.6680 0.043 Uiso 1 1 calc R . . C31 C 0.2897(2) 0.5891(2) 0.52445(12) 0.0307(5) Uani 1 1 d . . . H31A H 0.3710 0.5682 0.5275 0.046 Uiso 1 1 calc R . . H31B H 0.2793 0.6267 0.4714 0.046 Uiso 1 1 calc R . . H31C H 0.2038 0.5060 0.5285 0.046 Uiso 1 1 calc R . . C61 C 0.6963(2) 0.6053(2) 0.98520(12) 0.0322(5) Uani 1 1 d . . . H61A H 0.6150 0.6264 0.9781 0.048 Uiso 1 1 calc R . . H61B H 0.7538 0.6472 1.0387 0.048 Uiso 1 1 calc R . . H61C H 0.6628 0.5069 0.9837 0.048 Uiso 1 1 calc R . . C62 C 0.8960(2) 0.62211(19) 0.91609(12) 0.0276(5) Uani 1 1 d . . . H62A H 0.9476 0.6639 0.8700 0.041 Uiso 1 1 calc R . . H62B H 0.8588 0.5234 0.9079 0.041 Uiso 1 1 calc R . . H62C H 0.9601 0.6548 0.9685 0.041 Uiso 1 1 calc R . . C43 C 0.5863(2) 0.50101(19) 0.68723(12) 0.0283(5) Uani 1 1 d . . . H43A H 0.5097 0.4852 0.7205 0.042 Uiso 1 1 calc R . . H43B H 0.5785 0.4139 0.6652 0.042 Uiso 1 1 calc R . . H43C H 0.5792 0.5545 0.6411 0.042 Uiso 1 1 calc R . . C91 C 1.0076(2) 1.3103(2) 0.65548(12) 0.0307(5) Uani 1 1 d . . . H91A H 1.1089 1.3417 0.6736 0.046 Uiso 1 1 calc R . . H91B H 0.9914 1.3847 0.6324 0.046 Uiso 1 1 calc R . . H91C H 0.9747 1.2346 0.6129 0.046 Uiso 1 1 calc R . . C2 C 0.74694(17) 0.73188(17) 0.85875(11) 0.0164(4) Uani 1 1 d . . . C1 C 0.43908(18) 0.74962(17) 0.64487(11) 0.0169(4) Uani 1 1 d . . . C3 C 0.84582(18) 1.12844(18) 0.73410(10) 0.0179(4) Uani 1 1 d . . . C32 C 0.19560(19) 0.72042(19) 0.59847(12) 0.0257(5) Uani 1 1 d . . . H32A H 0.2245 0.7952 0.6412 0.039 Uiso 1 1 calc R . . H32B H 0.1149 0.6411 0.6135 0.039 Uiso 1 1 calc R . . H32C H 0.1685 0.7477 0.5450 0.039 Uiso 1 1 calc R . . C53 C 0.6269(2) 0.8969(2) 0.99778(12) 0.0318(5) Uani 1 1 d . . . H53A H 0.5592 0.8019 0.9996 0.048 Uiso 1 1 calc R . . H53B H 0.5825 0.9430 0.9628 0.048 Uiso 1 1 calc R . . H53C H 0.6558 0.9416 1.0541 0.048 Uiso 1 1 calc R . . C23 C 0.3659(2) 0.6010(2) 0.83024(12) 0.0294(5) Uani 1 1 d . . . H23A H 0.3924 0.5411 0.7982 0.044 Uiso 1 1 calc R . . H23B H 0.2849 0.5463 0.8584 0.044 Uiso 1 1 calc R . . H23C H 0.4459 0.6589 0.8716 0.044 Uiso 1 1 calc R . . C73 C 1.0827(2) 1.0031(2) 0.79409(12) 0.0328(5) Uani 1 1 d . . . H73A H 1.0706 1.0444 0.8448 0.049 Uiso 1 1 calc R . . H73B H 1.1830 1.0257 0.7942 0.049 Uiso 1 1 calc R . . H73C H 1.0278 0.9045 0.7918 0.049 Uiso 1 1 calc R . . C83 C 0.6104(2) 1.1948(2) 0.84199(12) 0.0315(5) Uani 1 1 d . . . H83A H 0.6984 1.2367 0.8807 0.047 Uiso 1 1 calc R . . H83B H 0.5478 1.1076 0.8610 0.047 Uiso 1 1 calc R . . H83C H 0.5635 1.2546 0.8397 0.047 Uiso 1 1 calc R . . C92 C 0.9762(2) 1.36050(19) 0.79719(13) 0.0352(5) Uani 1 1 d . . . H92A H 0.9168 1.3201 0.8405 0.053 Uiso 1 1 calc R . . H92B H 0.9681 1.4429 0.7819 0.053 Uiso 1 1 calc R . . H92C H 1.0749 1.3835 0.8180 0.053 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sc1 0.01532(19) 0.0147(2) 0.01553(19) 0.00165(15) 0.00273(14) 0.00618(16) N1 0.0170(8) 0.0172(9) 0.0154(8) 0.0040(7) 0.0037(6) 0.0080(7) N4 0.0198(8) 0.0138(8) 0.0170(8) 0.0021(6) 0.0032(6) 0.0084(7) N2 0.0149(8) 0.0165(8) 0.0158(8) 0.0026(6) 0.0027(6) 0.0048(7) N8 0.0169(8) 0.0157(8) 0.0196(8) 0.0024(7) 0.0033(6) 0.0079(7) N5 0.0159(8) 0.0180(8) 0.0143(8) 0.0007(6) 0.0026(6) 0.0071(7) N7 0.0148(8) 0.0163(8) 0.0208(8) 0.0026(7) 0.0043(6) 0.0061(7) N6 0.0274(9) 0.0253(9) 0.0184(8) 0.0079(7) 0.0047(7) 0.0155(8) C81 0.0193(10) 0.0167(10) 0.0247(10) 0.0046(8) 0.0045(8) 0.0091(9) C51 0.0210(10) 0.0239(11) 0.0135(9) 0.0002(8) 0.0007(8) 0.0102(9) C41 0.0246(11) 0.0157(10) 0.0195(10) 0.0029(8) 0.0015(8) 0.0112(9) C21 0.0128(10) 0.0210(11) 0.0184(10) 0.0040(8) 0.0027(7) 0.0032(9) C11 0.0196(10) 0.0232(11) 0.0150(10) 0.0039(8) 0.0017(8) 0.0093(9) C52 0.0286(11) 0.0228(11) 0.0218(10) -0.0030(9) -0.0027(8) 0.0103(10) C71 0.0162(10) 0.0178(11) 0.0285(11) 0.0053(9) 0.0043(8) 0.0075(9) N9 0.0237(9) 0.0119(9) 0.0319(9) 0.0028(7) 0.0110(7) 0.0027(7) N3 0.0168(8) 0.0260(9) 0.0191(8) -0.0022(7) -0.0018(6) 0.0089(7) C12 0.0283(11) 0.0259(12) 0.0197(10) 0.0065(9) 0.0067(8) 0.0104(10) C22 0.0262(12) 0.0391(13) 0.0361(12) 0.0044(10) 0.0140(9) 0.0131(11) C82 0.0263(11) 0.0284(12) 0.0346(12) 0.0028(10) 0.0017(9) 0.0165(10) C72 0.0258(12) 0.0444(14) 0.0379(13) 0.0056(11) 0.0136(9) 0.0174(11) C13 0.0349(12) 0.0314(12) 0.0182(10) 0.0028(9) 0.0071(9) 0.0153(10) C42 0.0333(12) 0.0276(12) 0.0277(11) -0.0046(9) 0.0037(9) 0.0166(10) C31 0.0254(12) 0.0286(12) 0.0287(12) -0.0042(10) -0.0007(9) 0.0044(10) C61 0.0393(13) 0.0320(13) 0.0251(11) 0.0123(10) 0.0055(9) 0.0145(11) C62 0.0305(12) 0.0250(11) 0.0281(11) 0.0011(9) -0.0063(9) 0.0154(10) C43 0.0321(12) 0.0208(11) 0.0306(12) -0.0039(9) -0.0010(9) 0.0118(10) C91 0.0295(12) 0.0229(12) 0.0403(13) 0.0131(10) 0.0135(10) 0.0095(10) C2 0.0109(9) 0.0172(10) 0.0187(10) 0.0039(8) 0.0008(7) 0.0043(8) C1 0.0193(10) 0.0120(10) 0.0202(10) 0.0023(8) 0.0011(8) 0.0079(8) C3 0.0207(10) 0.0183(10) 0.0141(10) 0.0031(8) 0.0006(8) 0.0082(9) C32 0.0193(11) 0.0273(12) 0.0282(11) 0.0067(9) -0.0001(8) 0.0085(9) C53 0.0309(12) 0.0417(13) 0.0217(11) -0.0057(10) 0.0044(9) 0.0151(11) C23 0.0207(11) 0.0355(13) 0.0272(11) 0.0142(10) 0.0065(9) 0.0067(10) C73 0.0260(12) 0.0449(14) 0.0358(12) 0.0088(11) 0.0066(9) 0.0224(11) C83 0.0344(13) 0.0358(13) 0.0336(12) -0.0014(10) 0.0057(9) 0.0239(11) C92 0.0313(12) 0.0204(12) 0.0431(13) -0.0034(10) 0.0008(10) 0.0025(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc1 N5 2.2093(14) . ? Sc1 N2 2.2105(14) . ? Sc1 N1 2.2151(14) . ? Sc1 N4 2.2159(14) . ? Sc1 N7 2.2175(15) . ? Sc1 N8 2.2189(14) . ? Sc1 C2 2.6370(17) . ? Sc1 C1 2.6394(18) . ? Sc1 C3 2.6409(18) . ? N1 C1 1.329(2) . ? N1 C11 1.468(2) . ? N4 C2 1.333(2) . ? N4 C41 1.470(2) . ? N2 C1 1.339(2) . ? N2 C21 1.465(2) . ? N8 C3 1.335(2) . ? N8 C81 1.471(2) . ? N5 C2 1.336(2) . ? N5 C51 1.470(2) . ? N7 C3 1.335(2) . ? N7 C71 1.465(2) . ? N6 C2 1.399(2) . ? N6 C62 1.441(2) . ? N6 C61 1.446(2) . ? C81 C83 1.517(2) . ? C81 C82 1.521(2) . ? C81 H81A 1.0000 . ? C51 C52 1.517(2) . ? C51 C53 1.520(2) . ? C51 H51A 1.0000 . ? C41 C43 1.520(2) . ? C41 C42 1.520(2) . ? C41 H41A 1.0000 . ? C21 C22 1.519(2) . ? C21 C23 1.522(2) . ? C21 H21A 1.0000 . ? C11 C13 1.521(2) . ? C11 C12 1.523(2) . ? C11 H11A 1.0000 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C71 C72 1.518(2) . ? C71 C73 1.526(2) . ? C71 H71A 1.0000 . ? N9 C3 1.401(2) . ? N9 C92 1.429(2) . ? N9 C91 1.450(2) . ? N3 C1 1.393(2) . ? N3 C32 1.442(2) . ? N3 C31 1.446(2) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 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 99.38(5) . . ? N5 Sc1 N1 150.06(5) . . ? N2 Sc1 N1 60.63(5) . . ? N5 Sc1 N4 60.73(5) . . ? N2 Sc1 N4 104.93(5) . . ? N1 Sc1 N4 100.79(5) . . ? N5 Sc1 N7 105.65(5) . . ? N2 Sc1 N7 151.04(5) . . ? N1 Sc1 N7 100.48(5) . . ? N4 Sc1 N7 99.94(5) . . ? N5 Sc1 N8 101.18(5) . . ? N2 Sc1 N8 100.63(5) . . ? N1 Sc1 N8 104.23(5) . . ? N4 Sc1 N8 150.63(5) . . ? N7 Sc1 N8 60.65(5) . . ? N5 Sc1 C2 30.40(5) . . ? N2 Sc1 C2 103.91(5) . . ? N1 Sc1 C2 127.51(5) . . ? N4 Sc1 C2 30.34(5) . . ? N7 Sc1 C2 105.05(5) . . ? N8 Sc1 C2 128.26(5) . . ? N5 Sc1 C1 126.83(5) . . ? N2 Sc1 C1 30.45(5) . . ? N1 Sc1 C1 30.18(5) . . ? N4 Sc1 C1 105.14(5) . . ? N7 Sc1 C1 127.51(5) . . ? N8 Sc1 C1 104.23(5) . . ? C2 Sc1 C1 119.72(5) . . ? N5 Sc1 C3 106.01(5) . . ? N2 Sc1 C3 127.65(5) . . ? N1 Sc1 C3 103.92(5) . . ? N4 Sc1 C3 127.42(5) . . ? N7 Sc1 C3 30.32(5) . . ? N8 Sc1 C3 30.33(5) . . ? C2 Sc1 C3 120.99(5) . . ? C1 Sc1 C3 119.29(5) . . ? C1 N1 C11 122.80(14) . . ? C1 N1 Sc1 92.87(10) . . ? C11 N1 Sc1 139.24(11) . . ? C2 N4 C41 122.19(14) . . ? C2 N4 Sc1 92.58(10) . . ? C41 N4 Sc1 140.27(11) . . ? C1 N2 C21 122.66(14) . . ? C1 N2 Sc1 92.77(10) . . ? C21 N2 Sc1 139.65(11) . . ? C3 N8 C81 121.71(15) . . ? C3 N8 Sc1 92.60(10) . . ? C81 N8 Sc1 141.70(11) . . ? C2 N5 C51 122.13(14) . . ? C2 N5 Sc1 92.80(10) . . ? C51 N5 Sc1 140.97(11) . . ? C3 N7 C71 121.31(15) . . ? C3 N7 Sc1 92.67(11) . . ? C71 N7 Sc1 141.62(11) . . ? C2 N6 C62 122.39(15) . . ? C2 N6 C61 121.76(15) . . ? C62 N6 C61 115.75(15) . . ? N8 C81 C83 110.78(14) . . ? N8 C81 C82 110.31(15) . . ? C83 C81 C82 109.64(15) . . ? N8 C81 H81A 108.7 . . ? C83 C81 H81A 108.7 . . ? C82 C81 H81A 108.7 . . ? N5 C51 C52 110.64(14) . . ? N5 C51 C53 110.89(15) . . ? C52 C51 C53 109.39(16) . . ? N5 C51 H51A 108.6 . . ? C52 C51 H51A 108.6 . . ? C53 C51 H51A 108.6 . . ? N4 C41 C43 111.03(14) . . ? N4 C41 C42 110.11(15) . . ? C43 C41 C42 109.65(15) . . ? N4 C41 H41A 108.7 . . ? C43 C41 H41A 108.7 . . ? C42 C41 H41A 108.7 . . ? N2 C21 C22 110.59(15) . . ? N2 C21 C23 110.42(14) . . ? C22 C21 C23 109.62(15) . . ? N2 C21 H21A 108.7 . . ? C22 C21 H21A 108.7 . . ? C23 C21 H21A 108.7 . . ? N1 C11 C13 110.48(14) . . ? N1 C11 C12 110.94(14) . . ? C13 C11 C12 109.86(15) . . ? N1 C11 H11A 108.5 . . ? C13 C11 H11A 108.5 . . ? C12 C11 H11A 108.5 . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N7 C71 C72 110.75(14) . . ? N7 C71 C73 110.42(14) . . ? C72 C71 C73 110.05(15) . . ? N7 C71 H71A 108.5 . . ? C72 C71 H71A 108.5 . . ? C73 C71 H71A 108.5 . . ? C3 N9 C92 119.35(15) . . ? C3 N9 C91 121.65(15) . . ? C92 N9 C91 116.51(16) . . ? C1 N3 C32 122.28(15) . . ? C1 N3 C31 122.22(15) . . ? C32 N3 C31 115.43(14) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 . . ? C81 C82 H82A 109.5 . . ? C81 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C81 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N6 C61 H61A 109.5 . . ? N6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? N6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? N6 C62 H62A 109.5 . . ? N6 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? N6 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N9 C91 H91A 109.5 . . ? N9 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? N9 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? N4 C2 N5 113.88(15) . . ? N4 C2 N6 123.60(15) . . ? N5 C2 N6 122.52(15) . . ? N4 C2 Sc1 57.08(8) . . ? N5 C2 Sc1 56.81(9) . . ? N6 C2 Sc1 178.78(12) . . ? N1 C1 N2 113.72(15) . . ? N1 C1 N3 123.93(16) . . ? N2 C1 N3 122.36(15) . . ? N1 C1 Sc1 56.95(9) . . ? N2 C1 Sc1 56.77(9) . . ? N3 C1 Sc1 178.96(13) . . ? N7 C3 N8 114.06(16) . . ? N7 C3 N9 124.41(16) . . ? N8 C3 N9 121.52(16) . . ? N7 C3 Sc1 57.01(9) . . ? N8 C3 Sc1 57.07(9) . . ? N9 C3 Sc1 177.94(13) . . ? N3 C32 H32A 109.5 . . ? N3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N3 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 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 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C81 C83 H83A 109.5 . . ? C81 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? C81 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? N9 C92 H92A 109.5 . . ? N9 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? N9 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 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 N1 C1 53.39(15) . . . . ? N2 Sc1 N1 C1 0.44(10) . . . . ? N4 Sc1 N1 C1 101.60(10) . . . . ? N7 Sc1 N1 C1 -156.04(10) . . . . ? N8 Sc1 N1 C1 -93.90(10) . . . . ? C2 Sc1 N1 C1 85.61(11) . . . . ? C3 Sc1 N1 C1 -125.20(10) . . . . ? N5 Sc1 N1 C11 -153.87(15) . . . . ? N2 Sc1 N1 C11 153.18(18) . . . . ? N4 Sc1 N1 C11 -105.65(16) . . . . ? N7 Sc1 N1 C11 -3.30(17) . . . . ? N8 Sc1 N1 C11 58.84(17) . . . . ? C2 Sc1 N1 C11 -121.65(16) . . . . ? C1 Sc1 N1 C11 152.7(2) . . . . ? C3 Sc1 N1 C11 27.54(17) . . . . ? N5 Sc1 N4 C2 0.40(10) . . . . ? N2 Sc1 N4 C2 -92.12(10) . . . . ? N1 Sc1 N4 C2 -154.35(10) . . . . ? N7 Sc1 N4 C2 102.86(10) . . . . ? N8 Sc1 N4 C2 57.54(15) . . . . ? C1 Sc1 N4 C2 -123.68(10) . . . . ? C3 Sc1 N4 C2 88.64(11) . . . . ? N5 Sc1 N4 C41 153.08(19) . . . . ? N2 Sc1 N4 C41 60.57(18) . . . . ? N1 Sc1 N4 C41 -1.67(18) . . . . ? N7 Sc1 N4 C41 -104.45(18) . . . . ? N8 Sc1 N4 C41 -149.77(16) . . . . ? C2 Sc1 N4 C41 152.7(2) . . . . ? C1 Sc1 N4 C41 29.01(18) . . . . ? C3 Sc1 N4 C41 -118.68(17) . . . . ? N5 Sc1 N2 C1 -156.63(10) . . . . ? N1 Sc1 N2 C1 -0.44(9) . . . . ? N4 Sc1 N2 C1 -94.58(10) . . . . ? N7 Sc1 N2 C1 53.70(16) . . . . ? N8 Sc1 N2 C1 100.02(10) . . . . ? C2 Sc1 N2 C1 -125.92(10) . . . . ? C3 Sc1 N2 C1 84.66(11) . . . . ? N5 Sc1 N2 C21 -3.56(18) . . . . ? N1 Sc1 N2 C21 152.63(18) . . . . ? N4 Sc1 N2 C21 58.48(18) . . . . ? N7 Sc1 N2 C21 -153.24(15) . . . . ? N8 Sc1 N2 C21 -106.92(17) . . . . ? C2 Sc1 N2 C21 27.15(18) . . . . ? C1 Sc1 N2 C21 153.1(2) . . . . ? C3 Sc1 N2 C21 -122.28(16) . . . . ? N5 Sc1 N8 C3 102.64(10) . . . . ? N2 Sc1 N8 C3 -155.46(10) . . . . ? N1 Sc1 N8 C3 -93.31(10) . . . . ? N4 Sc1 N8 C3 54.31(15) . . . . ? N7 Sc1 N8 C3 0.85(9) . . . . ? C2 Sc1 N8 C3 87.18(11) . . . . ? C1 Sc1 N8 C3 -124.47(10) . . . . ? N5 Sc1 N8 C81 -102.34(17) . . . . ? N2 Sc1 N8 C81 -0.45(18) . . . . ? N1 Sc1 N8 C81 61.70(18) . . . . ? N4 Sc1 N8 C81 -150.67(16) . . . . ? N7 Sc1 N8 C81 155.87(19) . . . . ? C2 Sc1 N8 C81 -117.80(17) . . . . ? C1 Sc1 N8 C81 30.54(18) . . . . ? C3 Sc1 N8 C81 155.0(2) . . . . ? N2 Sc1 N5 C2 101.54(10) . . . . ? N1 Sc1 N5 C2 56.71(15) . . . . ? N4 Sc1 N5 C2 -0.40(10) . . . . ? N7 Sc1 N5 C2 -93.17(11) . . . . ? N8 Sc1 N5 C2 -155.56(10) . . . . ? C1 Sc1 N5 C2 86.99(11) . . . . ? C3 Sc1 N5 C2 -124.72(10) . . . . ? N2 Sc1 N5 C51 -103.51(17) . . . . ? N1 Sc1 N5 C51 -148.33(15) . . . . ? N4 Sc1 N5 C51 154.56(18) . . . . ? N7 Sc1 N5 C51 61.79(17) . . . . ? N8 Sc1 N5 C51 -0.60(18) . . . . ? C2 Sc1 N5 C51 155.0(2) . . . . ? C1 Sc1 N5 C51 -118.06(17) . . . . ? C3 Sc1 N5 C51 30.24(18) . . . . ? N5 Sc1 N7 C3 -95.07(10) . . . . ? N2 Sc1 N7 C3 53.78(16) . . . . ? N1 Sc1 N7 C3 99.69(10) . . . . ? N4 Sc1 N7 C3 -157.27(10) . . . . ? N8 Sc1 N7 C3 -0.85(9) . . . . ? C2 Sc1 N7 C3 -126.61(10) . . . . ? C1 Sc1 N7 C3 84.77(11) . . . . ? N5 Sc1 N7 C71 58.67(18) . . . . ? N2 Sc1 N7 C71 -152.48(16) . . . . ? N1 Sc1 N7 C71 -106.57(17) . . . . ? N4 Sc1 N7 C71 -3.53(18) . . . . ? N8 Sc1 N7 C71 152.89(19) . . . . ? C2 Sc1 N7 C71 27.13(18) . . . . ? C1 Sc1 N7 C71 -121.48(17) . . . . ? C3 Sc1 N7 C71 153.7(2) . . . . ? C3 N8 C81 C83 -121.39(18) . . . . ? Sc1 N8 C81 C83 88.3(2) . . . . ? C3 N8 C81 C82 117.01(18) . . . . ? Sc1 N8 C81 C82 -33.3(2) . . . . ? C2 N5 C51 C52 115.24(18) . . . . ? Sc1 N5 C51 C52 -34.8(2) . . . . ? C2 N5 C51 C53 -123.19(18) . . . . ? Sc1 N5 C51 C53 86.8(2) . . . . ? C2 N4 C41 C43 113.24(18) . . . . ? Sc1 N4 C41 C43 -34.0(2) . . . . ? C2 N4 C41 C42 -125.14(17) . . . . ? Sc1 N4 C41 C42 87.7(2) . . . . ? C1 N2 C21 C22 -124.77(17) . . . . ? Sc1 N2 C21 C22 87.7(2) . . . . ? C1 N2 C21 C23 113.73(18) . . . . ? Sc1 N2 C21 C23 -33.8(2) . . . . ? C1 N1 C11 C13 -123.78(17) . . . . ? Sc1 N1 C11 C13 89.19(19) . . . . ? C1 N1 C11 C12 114.13(18) . . . . ? Sc1 N1 C11 C12 -32.9(2) . . . . ? C3 N7 C71 C72 -128.68(17) . . . . ? Sc1 N7 C71 C72 82.5(2) . . . . ? C3 N7 C71 C73 109.16(18) . . . . ? Sc1 N7 C71 C73 -39.7(2) . . . . ? C41 N4 C2 N5 -160.35(15) . . . . ? Sc1 N4 C2 N5 -0.63(15) . . . . ? C41 N4 C2 N6 19.1(2) . . . . ? Sc1 N4 C2 N6 178.78(14) . . . . ? C41 N4 C2 Sc1 -159.72(17) . . . . ? C51 N5 C2 N4 -161.02(15) . . . . ? Sc1 N5 C2 N4 0.63(15) . . . . ? C51 N5 C2 N6 19.6(2) . . . . ? Sc1 N5 C2 N6 -178.79(14) . . . . ? C51 N5 C2 Sc1 -161.65(17) . . . . ? C62 N6 C2 N4 44.3(2) . . . . ? C61 N6 C2 N4 -132.02(19) . . . . ? C62 N6 C2 N5 -136.34(18) . . . . ? C61 N6 C2 N5 47.3(2) . . . . ? C62 N6 C2 Sc1 168(6) . . . . ? C61 N6 C2 Sc1 -9(6) . . . . ? N5 Sc1 C2 N4 -179.32(16) . . . . ? N2 Sc1 C2 N4 95.87(10) . . . . ? N1 Sc1 C2 N4 32.41(12) . . . . ? N7 Sc1 C2 N4 -83.93(10) . . . . ? N8 Sc1 C2 N4 -148.19(10) . . . . ? C1 Sc1 C2 N4 67.66(11) . . . . ? C3 Sc1 C2 N4 -112.15(10) . . . . ? N2 Sc1 C2 N5 -84.81(11) . . . . ? N1 Sc1 C2 N5 -148.27(10) . . . . ? N4 Sc1 C2 N5 179.32(16) . . . . ? N7 Sc1 C2 N5 95.38(10) . . . . ? N8 Sc1 C2 N5 31.12(12) . . . . ? C1 Sc1 C2 N5 -113.02(10) . . . . ? C3 Sc1 C2 N5 67.17(11) . . . . ? N5 Sc1 C2 N6 57(6) . . . . ? N2 Sc1 C2 N6 -28(6) . . . . ? N1 Sc1 C2 N6 -92(6) . . . . ? N4 Sc1 C2 N6 -124(6) . . . . ? N7 Sc1 C2 N6 152(6) . . . . ? N8 Sc1 C2 N6 88(6) . . . . ? C1 Sc1 C2 N6 -56(6) . . . . ? C3 Sc1 C2 N6 124(6) . . . . ? C11 N1 C1 N2 -159.85(15) . . . . ? Sc1 N1 C1 N2 -0.69(15) . . . . ? C11 N1 C1 N3 20.2(3) . . . . ? Sc1 N1 C1 N3 179.33(15) . . . . ? C11 N1 C1 Sc1 -159.16(17) . . . . ? C21 N2 C1 N1 -158.92(15) . . . . ? Sc1 N2 C1 N1 0.69(15) . . . . ? C21 N2 C1 N3 21.1(2) . . . . ? Sc1 N2 C1 N3 -179.33(14) . . . . ? C21 N2 C1 Sc1 -159.62(17) . . . . ? C32 N3 C1 N1 -134.67(18) . . . . ? C31 N3 C1 N1 42.0(3) . . . . ? C32 N3 C1 N2 45.4(2) . . . . ? C31 N3 C1 N2 -137.99(17) . . . . ? C32 N3 C1 Sc1 13(8) . . . . ? C31 N3 C1 Sc1 -171(100) . . . . ? N5 Sc1 C1 N1 -149.97(10) . . . . ? N2 Sc1 C1 N1 -179.24(16) . . . . ? N4 Sc1 C1 N1 -85.44(11) . . . . ? N7 Sc1 C1 N1 30.22(12) . . . . ? N8 Sc1 C1 N1 93.94(10) . . . . ? C2 Sc1 C1 N1 -114.39(10) . . . . ? C3 Sc1 C1 N1 65.43(11) . . . . ? N5 Sc1 C1 N2 29.28(12) . . . . ? N1 Sc1 C1 N2 179.24(16) . . . . ? N4 Sc1 C1 N2 93.80(10) . . . . ? N7 Sc1 C1 N2 -150.53(10) . . . . ? N8 Sc1 C1 N2 -86.82(10) . . . . ? C2 Sc1 C1 N2 64.85(11) . . . . ? C3 Sc1 C1 N2 -115.33(10) . . . . ? N5 Sc1 C1 N3 62(8) . . . . ? N2 Sc1 C1 N3 33(8) . . . . ? N1 Sc1 C1 N3 -148(8) . . . . ? N4 Sc1 C1 N3 127(8) . . . . ? N7 Sc1 C1 N3 -117(8) . . . . ? N8 Sc1 C1 N3 -54(8) . . . . ? C2 Sc1 C1 N3 98(8) . . . . ? C3 Sc1 C1 N3 -82(8) . . . . ? C71 N7 C3 N8 -159.89(14) . . . . ? Sc1 N7 C3 N8 1.35(15) . . . . ? C71 N7 C3 N9 20.5(2) . . . . ? Sc1 N7 C3 N9 -178.21(15) . . . . ? C71 N7 C3 Sc1 -161.25(16) . . . . ? C81 N8 C3 N7 -163.43(14) . . . . ? Sc1 N8 C3 N7 -1.35(15) . . . . ? C81 N8 C3 N9 16.1(2) . . . . ? Sc1 N8 C3 N9 178.23(14) . . . . ? C81 N8 C3 Sc1 -162.08(17) . . . . ? C92 N9 C3 N7 -118.51(19) . . . . ? C91 N9 C3 N7 43.0(3) . . . . ? C92 N9 C3 N8 62.0(2) . . . . ? C91 N9 C3 N8 -136.58(18) . . . . ? C92 N9 C3 Sc1 108(4) . . . . ? C91 N9 C3 Sc1 -90(4) . . . . ? N5 Sc1 C3 N7 93.75(10) . . . . ? N2 Sc1 C3 N7 -150.44(10) . . . . ? N1 Sc1 C3 N7 -86.99(10) . . . . ? N4 Sc1 C3 N7 28.64(12) . . . . ? N8 Sc1 C3 N7 178.53(16) . . . . ? C2 Sc1 C3 N7 64.72(11) . . . . ? C1 Sc1 C3 N7 -115.09(10) . . . . ? N5 Sc1 C3 N8 -84.78(10) . . . . ? N2 Sc1 C3 N8 31.03(12) . . . . ? N1 Sc1 C3 N8 94.48(10) . . . . ? N4 Sc1 C3 N8 -149.89(10) . . . . ? N7 Sc1 C3 N8 -178.53(16) . . . . ? C2 Sc1 C3 N8 -113.80(10) . . . . ? C1 Sc1 C3 N8 66.38(11) . . . . ? N5 Sc1 C3 N9 -132(4) . . . . ? N2 Sc1 C3 N9 -16(4) . . . . ? N1 Sc1 C3 N9 47(4) . . . . ? N4 Sc1 C3 N9 163(4) . . . . ? N7 Sc1 C3 N9 134(4) . . . . ? N8 Sc1 C3 N9 -47(4) . . . . ? C2 Sc1 C3 N9 -161(4) . . . . ? C1 Sc1 C3 N9 19(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.237 _refine_diff_density_min -0.179 _refine_diff_density_rms 0.042 #=================================END data_cvd317c _database_code_depnum_ccdc_archive 'CCDC 820711' #TrackingRef '- Sc_Er.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C27 H60 Er N9' _chemical_formula_weight 678.10 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' Er Er -0.2586 4.9576 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7927(8) _cell_length_b 11.2679(8) _cell_length_c 16.2633(8) _cell_angle_alpha 91.563(5) _cell_angle_beta 95.488(5) _cell_angle_gamma 115.364(7) _cell_volume 1773.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 240(2) _cell_measurement_reflns_used 6315 _cell_measurement_theta_min 2.571 _cell_measurement_theta_max 27.499 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 706 _exptl_absorpt_coefficient_mu 2.393 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.840 _exptl_absorpt_correction_T_max 0.880 _exptl_absorpt_process_details abspack _exptl_special_details ; ? ; _diffrn_ambient_temperature 240(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Sapphire2-CCD, Oxford Diffraction' _diffrn_measurement_method '651 images at 1.0 deg. in \w and 30 sec.' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17795 _diffrn_reflns_av_R_equivalents 0.0457 _diffrn_reflns_av_sigmaI/netI 0.0933 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.09 _diffrn_reflns_theta_max 25.00 _reflns_number_total 6240 _reflns_number_gt 4795 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis CCD 171_33_34d, Oxford Diffraction' _computing_cell_refinement 'CrysAlis RED 171_33_34d, Oxford Diffraction' _computing_data_reduction 'CrysAlis RED 171_33_34d, Oxford Diffraction' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SHELXL-97 _computing_publication_material SHELXL-97 _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^)+(0.0071P)^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 6240 _refine_ls_number_parameters 340 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0433 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0377 _refine_ls_wR_factor_gt 0.0368 _refine_ls_goodness_of_fit_ref 0.767 _refine_ls_restrained_S_all 0.767 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.183577(19) 0.874340(17) 0.246447(11) 0.02413(5) Uani 1 1 d . . . N1 N -0.0595(3) 0.7766(2) 0.22383(16) 0.0276(7) Uani 1 1 d . . . N2 N 0.0586(3) 0.7870(2) 0.11521(16) 0.0302(7) Uani 1 1 d . . . N3 N -0.1886(3) 0.6883(3) 0.09038(17) 0.0356(8) Uani 1 1 d . . . N4 N 0.2549(3) 0.7104(2) 0.28349(16) 0.0301(7) Uani 1 1 d . . . N5 N 0.2163(3) 0.8270(2) 0.38476(15) 0.0266(7) Uani 1 1 d . . . N6 N 0.2836(3) 0.6579(3) 0.42437(17) 0.0405(8) Uani 1 1 d . . . N7 N 0.3909(3) 1.0423(3) 0.21214(16) 0.0299(7) Uani 1 1 d . . . N8 N 0.2337(3) 1.0996(2) 0.26068(16) 0.0266(7) Uani 1 1 d . . . N9 N 0.4420(3) 1.2719(3) 0.22598(19) 0.0406(8) Uani 1 1 d . . . C70 C 0.5360(4) 1.0675(4) 0.2104(2) 0.0392(11) Uani 1 1 d . . . H70A H 0.5915 1.1622 0.2037 0.047 Uiso 1 1 calc R . . C40 C 0.2396(4) 0.5825(3) 0.2482(2) 0.0347(10) Uani 1 1 d . . . H40A H 0.2513 0.5303 0.2938 0.042 Uiso 1 1 calc R . . C20 C 0.0802(4) 0.8145(3) 0.0282(2) 0.0348(10) Uani 1 1 d . . . H20A H -0.0111 0.7868 -0.0047 0.042 Uiso 1 1 calc R . . C10 C -0.1764(3) 0.7046(3) 0.2702(2) 0.0333(9) Uani 1 1 d . . . H10A H -0.2579 0.6491 0.2305 0.040 Uiso 1 1 calc R . . C50 C 0.2539(4) 0.8955(3) 0.4683(2) 0.0354(10) Uani 1 1 d . . . H50A H 0.2979 0.8519 0.5047 0.043 Uiso 1 1 calc R . . C3 C 0.3568(4) 1.1394(3) 0.2337(2) 0.0278(9) Uani 1 1 d . . . C12 C -0.1406(4) 0.6156(3) 0.3278(2) 0.0590(12) Uani 1 1 d . . . H12A H -0.1187 0.5552 0.2953 0.089 Uiso 1 1 calc R . . H12B H -0.2190 0.5660 0.3571 0.089 Uiso 1 1 calc R . . H12C H -0.0616 0.6693 0.3674 0.089 Uiso 1 1 calc R . . C22 C 0.1645(4) 0.9609(3) 0.0214(2) 0.0453(10) Uani 1 1 d . . . H22A H 0.1179 1.0092 0.0439 0.068 Uiso 1 1 calc R . . H22B H 0.1743 0.9778 -0.0364 0.068 Uiso 1 1 calc R . . H22C H 0.2551 0.9893 0.0523 0.068 Uiso 1 1 calc R . . C21 C 0.1511(4) 0.7367(3) -0.0067(2) 0.0559(12) Uani 1 1 d . . . H21A H 0.0960 0.6435 -0.0019 0.084 Uiso 1 1 calc R . . H21B H 0.2416 0.7642 0.0241 0.084 Uiso 1 1 calc R . . H21C H 0.1608 0.7527 -0.0645 0.084 Uiso 1 1 calc R . . C41 C 0.0982(4) 0.5067(3) 0.1995(2) 0.0611(13) Uani 1 1 d . . . H41A H 0.0274 0.4921 0.2358 0.092 Uiso 1 1 calc R . . H41B H 0.0900 0.4226 0.1773 0.092 Uiso 1 1 calc R . . H41C H 0.0867 0.5570 0.1544 0.092 Uiso 1 1 calc R . . C90 C 0.4838(4) 1.3637(4) 0.2978(3) 0.0641(13) Uani 1 1 d . . . H90A H 0.4317 1.3211 0.3424 0.096 Uiso 1 1 calc R . . H90B H 0.4663 1.4389 0.2843 0.096 Uiso 1 1 calc R . . H90C H 0.5816 1.3931 0.3149 0.096 Uiso 1 1 calc R . . C31 C -0.2991(4) 0.7287(3) 0.0936(2) 0.0492(11) Uani 1 1 d . . . H31A H -0.2720 0.7994 0.1366 0.074 Uiso 1 1 calc R . . H31B H -0.3820 0.6544 0.1057 0.074 Uiso 1 1 calc R . . H31C H -0.3171 0.7592 0.0406 0.074 Uiso 1 1 calc R . . C2 C 0.2522(3) 0.7316(3) 0.3649(2) 0.0282(9) Uani 1 1 d . . . C60 C 0.4017(4) 0.6299(3) 0.4233(2) 0.0513(11) Uani 1 1 d . . . H60A H 0.4527 0.6719 0.3781 0.077 Uiso 1 1 calc R . . H60B H 0.3711 0.5354 0.4157 0.077 Uiso 1 1 calc R . . H60C H 0.4609 0.6635 0.4754 0.077 Uiso 1 1 calc R . . C72 C 0.5921(4) 1.0315(5) 0.2904(3) 0.0951(17) Uani 1 1 d . . . H72A H 0.5847 1.0828 0.3370 0.143 Uiso 1 1 calc R . . H72B H 0.6882 1.0502 0.2885 0.143 Uiso 1 1 calc R . . H72C H 0.5392 0.9384 0.2969 0.143 Uiso 1 1 calc R . . C11 C -0.2108(4) 0.7998(4) 0.3202(2) 0.0635(13) Uani 1 1 d . . . H11A H -0.2333 0.8557 0.2833 0.095 Uiso 1 1 calc R . . H11B H -0.1319 0.8539 0.3598 0.095 Uiso 1 1 calc R . . H11C H -0.2893 0.7506 0.3495 0.095 Uiso 1 1 calc R . . C51 C 0.3565(4) 1.0383(3) 0.4649(2) 0.0459(10) Uani 1 1 d . . . H51A H 0.4373 1.0417 0.4416 0.069 Uiso 1 1 calc R . . H51B H 0.3837 1.0814 0.5205 0.069 Uiso 1 1 calc R . . H51C H 0.3139 1.0829 0.4305 0.069 Uiso 1 1 calc R . . C81 C 0.0322(4) 1.1249(3) 0.1996(2) 0.0546(12) Uani 1 1 d . . . H81A H 0.0564 1.1140 0.1449 0.082 Uiso 1 1 calc R . . H81B H -0.0136 1.1826 0.1983 0.082 Uiso 1 1 calc R . . H81C H -0.0294 1.0398 0.2165 0.082 Uiso 1 1 calc R . . C82 C 0.1252(4) 1.2021(4) 0.3463(2) 0.0576(12) Uani 1 1 d . . . H82A H 0.2088 1.2405 0.3851 0.086 Uiso 1 1 calc R . . H82B H 0.0638 1.1171 0.3635 0.086 Uiso 1 1 calc R . . H82C H 0.0796 1.2600 0.3453 0.086 Uiso 1 1 calc R . . C52 C 0.1266(4) 0.8891(4) 0.5049(2) 0.0609(12) Uani 1 1 d . . . H52A H 0.0615 0.7978 0.5069 0.091 Uiso 1 1 calc R . . H52B H 0.0837 0.9335 0.4705 0.091 Uiso 1 1 calc R . . H52C H 0.1535 0.9320 0.5605 0.091 Uiso 1 1 calc R . . C91 C 0.5113(4) 1.3186(3) 0.1535(2) 0.0613(12) Uani 1 1 d . . . H91A H 0.6095 1.3453 0.1671 0.092 Uiso 1 1 calc R . . H91B H 0.4962 1.3932 0.1355 0.092 Uiso 1 1 calc R . . H91C H 0.4746 1.2485 0.1095 0.092 Uiso 1 1 calc R . . C61 C 0.1976(4) 0.6039(3) 0.4887(2) 0.0584(12) Uani 1 1 d . . . H61A H 0.1163 0.6202 0.4799 0.088 Uiso 1 1 calc R . . H61B H 0.2487 0.6452 0.5421 0.088 Uiso 1 1 calc R . . H61C H 0.1697 0.5097 0.4876 0.088 Uiso 1 1 calc R . . C42 C 0.3513(4) 0.6055(4) 0.1905(2) 0.0564(12) Uani 1 1 d . . . H42A H 0.4419 0.6540 0.2214 0.085 Uiso 1 1 calc R . . H42B H 0.3395 0.6556 0.1453 0.085 Uiso 1 1 calc R . . H42C H 0.3430 0.5212 0.1683 0.085 Uiso 1 1 calc R . . C71 C 0.5477(4) 0.9875(4) 0.1386(3) 0.0867(16) Uani 1 1 d . . . H71A H 0.5121 1.0102 0.0874 0.130 Uiso 1 1 calc R . . H71B H 0.4948 0.8946 0.1452 0.130 Uiso 1 1 calc R . . H71C H 0.6439 1.0063 0.1368 0.130 Uiso 1 1 calc R . . C1 C -0.0645(4) 0.7499(3) 0.1423(2) 0.0289(9) Uani 1 1 d . . . C30 C -0.2128(4) 0.5868(3) 0.0260(2) 0.0554(11) Uani 1 1 d . . . H30A H -0.1364 0.5626 0.0308 0.083 Uiso 1 1 calc R . . H30B H -0.2204 0.6196 -0.0278 0.083 Uiso 1 1 calc R . . H30C H -0.2978 0.5100 0.0321 0.083 Uiso 1 1 calc R . . C80 C 0.1617(4) 1.1847(3) 0.2606(2) 0.0323(10) Uani 1 1 d . . . H80A H 0.2232 1.2721 0.2433 0.039 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Er1 0.02632(10) 0.02130(8) 0.02462(9) 0.00378(6) 0.00307(6) 0.01005(7) N1 0.0296(19) 0.0249(16) 0.0241(17) 0.0004(14) 0.0012(14) 0.0084(15) N2 0.033(2) 0.0345(18) 0.0253(17) 0.0049(14) 0.0051(15) 0.0162(16) N3 0.027(2) 0.044(2) 0.0309(18) -0.0073(16) -0.0039(15) 0.0129(17) N4 0.045(2) 0.0263(17) 0.0268(17) 0.0021(14) 0.0057(15) 0.0226(16) N5 0.0263(19) 0.0314(17) 0.0234(17) 0.0022(14) 0.0019(13) 0.0141(15) N6 0.049(2) 0.047(2) 0.0336(19) 0.0162(16) 0.0013(16) 0.0277(19) N7 0.027(2) 0.0288(17) 0.0381(19) 0.0043(14) 0.0085(15) 0.0145(16) N8 0.026(2) 0.0247(17) 0.0334(18) 0.0070(14) 0.0090(15) 0.0130(15) N9 0.039(2) 0.0231(17) 0.055(2) 0.0047(17) 0.0192(17) 0.0057(17) C70 0.029(3) 0.039(2) 0.059(3) 0.020(2) 0.018(2) 0.019(2) C40 0.046(3) 0.026(2) 0.033(2) 0.0024(19) -0.002(2) 0.018(2) C20 0.038(3) 0.042(2) 0.023(2) 0.0044(19) 0.0030(18) 0.016(2) C10 0.014(2) 0.041(2) 0.034(2) 0.002(2) 0.0003(18) 0.002(2) C50 0.037(3) 0.045(3) 0.025(2) -0.0014(19) -0.0012(18) 0.019(2) C3 0.029(3) 0.022(2) 0.028(2) 0.0047(17) 0.0005(17) 0.007(2) C12 0.041(3) 0.064(3) 0.057(3) 0.034(2) 0.004(2) 0.006(2) C22 0.053(3) 0.045(2) 0.039(2) 0.013(2) 0.011(2) 0.020(2) C21 0.078(3) 0.062(3) 0.036(2) 0.008(2) 0.020(2) 0.035(3) C41 0.064(3) 0.037(2) 0.077(3) -0.016(2) -0.014(3) 0.021(3) C90 0.054(3) 0.037(3) 0.083(4) 0.000(3) -0.004(3) 0.006(2) C31 0.041(3) 0.055(3) 0.052(3) 0.012(2) -0.007(2) 0.024(2) C2 0.022(2) 0.025(2) 0.033(2) 0.0076(18) 0.0008(17) 0.0056(18) C60 0.061(3) 0.042(2) 0.052(3) 0.003(2) -0.017(2) 0.028(2) C72 0.057(3) 0.183(5) 0.072(4) 0.022(4) 0.006(3) 0.077(4) C11 0.051(3) 0.077(3) 0.065(3) -0.003(3) 0.028(2) 0.025(3) C51 0.052(3) 0.040(2) 0.040(2) -0.005(2) -0.004(2) 0.017(2) C81 0.050(3) 0.053(3) 0.073(3) 0.002(2) -0.005(2) 0.037(3) C82 0.071(3) 0.070(3) 0.056(3) 0.003(2) 0.020(2) 0.050(3) C52 0.048(3) 0.082(3) 0.044(3) -0.015(2) 0.014(2) 0.020(3) C91 0.059(3) 0.046(3) 0.082(3) 0.032(2) 0.027(3) 0.020(2) C61 0.072(3) 0.055(3) 0.045(3) 0.026(2) 0.012(2) 0.023(3) C42 0.072(3) 0.051(3) 0.054(3) -0.008(2) 0.009(2) 0.034(3) C71 0.061(4) 0.127(5) 0.087(4) -0.018(3) 0.029(3) 0.053(4) C1 0.033(3) 0.022(2) 0.032(2) 0.0035(18) 0.001(2) 0.012(2) C30 0.046(3) 0.050(3) 0.051(3) -0.010(2) -0.001(2) 0.004(2) C80 0.028(3) 0.024(2) 0.047(3) 0.0069(19) 0.010(2) 0.012(2) _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 Er1 N2 2.354(3) . ? Er1 N5 2.355(2) . ? Er1 N1 2.356(3) . ? Er1 N8 2.357(2) . ? Er1 N4 2.358(2) . ? Er1 N7 2.360(3) . ? Er1 C2 2.787(3) . ? Er1 C3 2.789(3) . ? Er1 C1 2.791(4) . ? N1 C1 1.342(4) . ? N1 C10 1.468(4) . ? N2 C1 1.335(4) . ? N2 C20 1.476(4) . ? N3 C1 1.394(4) . ? N3 C30 1.449(4) . ? N3 C31 1.451(4) . ? N4 C2 1.344(4) . ? N4 C40 1.471(4) . ? N5 C2 1.331(3) . ? N5 C50 1.476(4) . ? N6 C2 1.401(4) . ? N6 C61 1.437(4) . ? N6 C60 1.439(4) . ? N7 C3 1.343(4) . ? N7 C70 1.470(4) . ? N8 C3 1.331(4) . ? N8 C80 1.470(4) . ? N9 C3 1.396(4) . ? N9 C90 1.439(4) . ? N9 C91 1.445(4) . ? C70 C71 1.504(5) . ? C70 C72 1.521(4) . ? C70 H70A 0.9900 . ? C40 C41 1.517(4) . ? C40 C42 1.538(5) . ? C40 H40A 0.9900 . ? C20 C22 1.518(4) . ? C20 C21 1.519(4) . ? C20 H20A 0.9900 . ? C10 C11 1.517(4) . ? C10 C12 1.531(4) . ? C10 H10A 0.9900 . ? C50 C51 1.519(4) . ? C50 C52 1.523(4) . ? C50 H50A 0.9900 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 H12C 0.9700 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C21 H21C 0.9700 . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C41 H41C 0.9700 . ? C90 H90A 0.9700 . ? C90 H90B 0.9700 . ? C90 H90C 0.9700 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C60 H60C 0.9700 . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C72 H72C 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 H11C 0.9700 . ? C51 H51A 0.9700 . ? C51 H51B 0.9700 . ? C51 H51C 0.9700 . ? C81 C80 1.511(4) . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C81 H81C 0.9700 . ? C82 C80 1.515(4) . ? C82 H82A 0.9700 . ? C82 H82B 0.9700 . ? C82 H82C 0.9700 . ? C52 H52A 0.9700 . ? C52 H52B 0.9700 . ? C52 H52C 0.9700 . ? C91 H91A 0.9700 . ? C91 H91B 0.9700 . ? C91 H91C 0.9700 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61 H61C 0.9700 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 H42C 0.9700 . ? C71 H71A 0.9700 . ? C71 H71B 0.9700 . ? C71 H71C 0.9700 . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 H30C 0.9700 . ? C80 H80A 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Er1 N5 144.63(9) . . ? N2 Er1 N1 57.16(9) . . ? N5 Er1 N1 99.97(9) . . ? N2 Er1 N8 108.21(8) . . ? N5 Er1 N8 102.28(9) . . ? N1 Er1 N8 101.23(9) . . ? N2 Er1 N4 101.47(9) . . ? N5 Er1 N4 57.23(8) . . ? N1 Er1 N4 108.27(9) . . ? N8 Er1 N4 146.26(9) . . ? N2 Er1 N7 102.19(9) . . ? N5 Er1 N7 109.30(9) . . ? N1 Er1 N7 146.32(8) . . ? N8 Er1 N7 57.12(9) . . ? N4 Er1 N7 101.53(9) . . ? N2 Er1 C2 125.25(9) . . ? N5 Er1 C2 28.46(8) . . ? N1 Er1 C2 105.80(9) . . ? N8 Er1 C2 126.52(9) . . ? N4 Er1 C2 28.77(8) . . ? N7 Er1 C2 107.87(9) . . ? N2 Er1 C3 107.57(9) . . ? N5 Er1 C3 107.79(9) . . ? N1 Er1 C3 125.77(9) . . ? N8 Er1 C3 28.41(8) . . ? N4 Er1 C3 125.96(10) . . ? N7 Er1 C3 28.71(8) . . ? C2 Er1 C3 120.76(9) . . ? N2 Er1 C1 28.48(8) . . ? N5 Er1 C1 124.40(9) . . ? N1 Er1 C1 28.67(9) . . ? N8 Er1 C1 106.68(9) . . ? N4 Er1 C1 107.06(9) . . ? N7 Er1 C1 126.30(9) . . ? C2 Er1 C1 119.06(9) . . ? C3 Er1 C1 120.17(9) . . ? C1 N1 C10 122.1(3) . . ? C1 N1 Er1 94.0(2) . . ? C10 N1 Er1 138.2(2) . . ? C1 N2 C20 122.3(3) . . ? C1 N2 Er1 94.3(2) . . ? C20 N2 Er1 136.6(2) . . ? C1 N3 C30 122.7(3) . . ? C1 N3 C31 121.8(3) . . ? C30 N3 C31 115.4(3) . . ? C2 N4 C40 121.2(3) . . ? C2 N4 Er1 93.61(19) . . ? C40 N4 Er1 138.1(2) . . ? C2 N5 C50 122.1(3) . . ? C2 N5 Er1 94.1(2) . . ? C50 N5 Er1 138.5(2) . . ? C2 N6 C61 121.5(3) . . ? C2 N6 C60 121.9(3) . . ? C61 N6 C60 116.5(3) . . ? C3 N7 C70 121.1(3) . . ? C3 N7 Er1 93.7(2) . . ? C70 N7 Er1 138.8(2) . . ? C3 N8 C80 121.4(2) . . ? C3 N8 Er1 94.14(18) . . ? C80 N8 Er1 139.8(2) . . ? C3 N9 C90 119.1(3) . . ? C3 N9 C91 123.0(3) . . ? C90 N9 C91 117.0(3) . . ? N7 C70 C71 109.8(3) . . ? N7 C70 C72 110.7(3) . . ? C71 C70 C72 109.2(3) . . ? N7 C70 H70A 109.0 . . ? C71 C70 H70A 109.0 . . ? C72 C70 H70A 109.0 . . ? N4 C40 C41 110.8(3) . . ? N4 C40 C42 109.3(3) . . ? C41 C40 C42 109.2(3) . . ? N4 C40 H40A 109.1 . . ? C41 C40 H40A 109.1 . . ? C42 C40 H40A 109.1 . . ? N2 C20 C22 110.5(3) . . ? N2 C20 C21 110.4(3) . . ? C22 C20 C21 110.5(3) . . ? N2 C20 H20A 108.5 . . ? C22 C20 H20A 108.5 . . ? C21 C20 H20A 108.5 . . ? N1 C10 C11 110.6(3) . . ? N1 C10 C12 109.5(3) . . ? C11 C10 C12 110.0(3) . . ? N1 C10 H10A 108.9 . . ? C11 C10 H10A 108.9 . . ? C12 C10 H10A 108.9 . . ? N5 C50 C51 110.1(3) . . ? N5 C50 C52 111.0(3) . . ? C51 C50 C52 109.8(3) . . ? N5 C50 H50A 108.6 . . ? C51 C50 H50A 108.6 . . ? C52 C50 H50A 108.6 . . ? N8 C3 N7 115.0(3) . . ? N8 C3 N9 122.3(3) . . ? N7 C3 N9 122.6(3) . . ? N8 C3 Er1 57.45(15) . . ? N7 C3 Er1 57.59(16) . . ? N9 C3 Er1 179.0(2) . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? N9 C90 H90A 109.5 . . ? N9 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? N9 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N5 C2 N4 115.1(3) . . ? N5 C2 N6 122.5(3) . . ? N4 C2 N6 122.5(3) . . ? N5 C2 Er1 57.45(16) . . ? N4 C2 Er1 57.61(15) . . ? N6 C2 Er1 178.8(2) . . ? N6 C60 H60A 109.5 . . ? N6 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? N6 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C80 C82 H82A 109.5 . . ? C80 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? C80 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? N9 C91 H91A 109.5 . . ? N9 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? N9 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? N6 C61 H61A 109.5 . . ? N6 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? N6 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? N2 C1 N1 114.6(3) . . ? N2 C1 N3 122.9(3) . . ? N1 C1 N3 122.5(3) . . ? N2 C1 Er1 57.24(17) . . ? N1 C1 Er1 57.35(17) . . ? N3 C1 Er1 179.7(2) . . ? N3 C30 H30A 109.5 . . ? N3 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N3 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N8 C80 C81 109.6(3) . . ? N8 C80 C82 110.7(3) . . ? C81 C80 C82 110.0(3) . . ? N8 C80 H80A 108.9 . . ? C81 C80 H80A 108.9 . . ? C82 C80 H80A 108.9 . . ? 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 Er1 N1 C1 -0.24(16) . . . . ? N5 Er1 N1 C1 -150.93(17) . . . . ? N8 Er1 N1 C1 104.29(18) . . . . ? N4 Er1 N1 C1 -92.31(18) . . . . ? N7 Er1 N1 C1 58.7(2) . . . . ? C2 Er1 N1 C1 -122.33(18) . . . . ? C3 Er1 N1 C1 88.48(19) . . . . ? N2 Er1 N1 C10 151.1(3) . . . . ? N5 Er1 N1 C10 0.4(3) . . . . ? N8 Er1 N1 C10 -104.4(3) . . . . ? N4 Er1 N1 C10 59.0(3) . . . . ? N7 Er1 N1 C10 -150.0(3) . . . . ? C2 Er1 N1 C10 29.0(3) . . . . ? C3 Er1 N1 C10 -120.2(3) . . . . ? C1 Er1 N1 C10 151.3(4) . . . . ? N5 Er1 N2 C1 56.6(2) . . . . ? N1 Er1 N2 C1 0.24(16) . . . . ? N8 Er1 N2 C1 -91.57(19) . . . . ? N4 Er1 N2 C1 104.70(18) . . . . ? N7 Er1 N2 C1 -150.67(17) . . . . ? C2 Er1 N2 C1 86.8(2) . . . . ? C3 Er1 N2 C1 -121.45(18) . . . . ? N5 Er1 N2 C20 -154.1(3) . . . . ? N1 Er1 N2 C20 149.5(3) . . . . ? N8 Er1 N2 C20 57.7(3) . . . . ? N4 Er1 N2 C20 -106.1(3) . . . . ? N7 Er1 N2 C20 -1.4(3) . . . . ? C2 Er1 N2 C20 -123.9(3) . . . . ? C3 Er1 N2 C20 27.8(3) . . . . ? C1 Er1 N2 C20 149.2(4) . . . . ? N2 Er1 N4 C2 -148.64(19) . . . . ? N5 Er1 N4 C2 0.56(18) . . . . ? N1 Er1 N4 C2 -89.69(19) . . . . ? N8 Er1 N4 C2 60.0(3) . . . . ? N7 Er1 N4 C2 106.21(19) . . . . ? C3 Er1 N4 C2 89.5(2) . . . . ? C1 Er1 N4 C2 -119.79(19) . . . . ? N2 Er1 N4 C40 -0.8(3) . . . . ? N5 Er1 N4 C40 148.4(4) . . . . ? N1 Er1 N4 C40 58.2(3) . . . . ? N8 Er1 N4 C40 -152.1(3) . . . . ? N7 Er1 N4 C40 -105.9(3) . . . . ? C2 Er1 N4 C40 147.9(4) . . . . ? C3 Er1 N4 C40 -122.6(3) . . . . ? C1 Er1 N4 C40 28.1(3) . . . . ? N2 Er1 N5 C2 59.6(2) . . . . ? N1 Er1 N5 C2 104.83(18) . . . . ? N8 Er1 N5 C2 -151.25(18) . . . . ? N4 Er1 N5 C2 -0.56(18) . . . . ? N7 Er1 N5 C2 -92.08(19) . . . . ? C3 Er1 N5 C2 -122.36(19) . . . . ? C1 Er1 N5 C2 88.4(2) . . . . ? N2 Er1 N5 C50 -148.1(3) . . . . ? N1 Er1 N5 C50 -102.8(3) . . . . ? N8 Er1 N5 C50 1.1(3) . . . . ? N4 Er1 N5 C50 151.8(3) . . . . ? N7 Er1 N5 C50 60.3(3) . . . . ? C2 Er1 N5 C50 152.4(4) . . . . ? C3 Er1 N5 C50 30.0(3) . . . . ? C1 Er1 N5 C50 -119.2(3) . . . . ? N2 Er1 N7 C3 104.38(19) . . . . ? N5 Er1 N7 C3 -91.97(19) . . . . ? N1 Er1 N7 C3 56.9(3) . . . . ? N8 Er1 N7 C3 0.43(17) . . . . ? N4 Er1 N7 C3 -151.04(18) . . . . ? C2 Er1 N7 C3 -121.99(19) . . . . ? C1 Er1 N7 C3 87.5(2) . . . . ? N2 Er1 N7 C70 -106.3(3) . . . . ? N5 Er1 N7 C70 57.4(3) . . . . ? N1 Er1 N7 C70 -153.7(3) . . . . ? N8 Er1 N7 C70 149.8(4) . . . . ? N4 Er1 N7 C70 -1.7(3) . . . . ? C2 Er1 N7 C70 27.4(4) . . . . ? C3 Er1 N7 C70 149.4(4) . . . . ? C1 Er1 N7 C70 -123.1(3) . . . . ? N2 Er1 N8 C3 -93.42(19) . . . . ? N5 Er1 N8 C3 104.76(18) . . . . ? N1 Er1 N8 C3 -152.31(18) . . . . ? N4 Er1 N8 C3 56.9(3) . . . . ? N7 Er1 N8 C3 -0.44(17) . . . . ? C2 Er1 N8 C3 88.2(2) . . . . ? C1 Er1 N8 C3 -123.27(18) . . . . ? N2 Er1 N8 C80 60.2(3) . . . . ? N5 Er1 N8 C80 -101.6(3) . . . . ? N1 Er1 N8 C80 1.3(3) . . . . ? N4 Er1 N8 C80 -149.5(3) . . . . ? N7 Er1 N8 C80 153.2(3) . . . . ? C2 Er1 N8 C80 -118.2(3) . . . . ? C3 Er1 N8 C80 153.6(4) . . . . ? C1 Er1 N8 C80 30.3(3) . . . . ? C3 N7 C70 C71 -142.6(3) . . . . ? Er1 N7 C70 C71 73.9(4) . . . . ? C3 N7 C70 C72 96.8(4) . . . . ? Er1 N7 C70 C72 -46.7(5) . . . . ? C2 N4 C40 C41 106.4(4) . . . . ? Er1 N4 C40 C41 -35.3(5) . . . . ? C2 N4 C40 C42 -133.1(3) . . . . ? Er1 N4 C40 C42 85.2(4) . . . . ? C1 N2 C20 C22 109.6(3) . . . . ? Er1 N2 C20 C22 -33.3(4) . . . . ? C1 N2 C20 C21 -127.9(3) . . . . ? Er1 N2 C20 C21 89.3(3) . . . . ? C1 N1 C10 C11 -129.2(3) . . . . ? Er1 N1 C10 C11 85.2(3) . . . . ? C1 N1 C10 C12 109.4(3) . . . . ? Er1 N1 C10 C12 -36.2(4) . . . . ? C2 N5 C50 C51 112.7(3) . . . . ? Er1 N5 C50 C51 -34.2(4) . . . . ? C2 N5 C50 C52 -125.4(3) . . . . ? Er1 N5 C50 C52 87.7(4) . . . . ? C80 N8 C3 N7 -159.6(3) . . . . ? Er1 N8 C3 N7 0.7(3) . . . . ? C80 N8 C3 N9 18.4(5) . . . . ? Er1 N8 C3 N9 178.8(3) . . . . ? C80 N8 C3 Er1 -160.3(3) . . . . ? C70 N7 C3 N8 -157.6(3) . . . . ? Er1 N7 C3 N8 -0.7(3) . . . . ? C70 N7 C3 N9 24.3(5) . . . . ? Er1 N7 C3 N9 -178.8(3) . . . . ? C70 N7 C3 Er1 -156.9(3) . . . . ? C90 N9 C3 N8 57.8(4) . . . . ? C91 N9 C3 N8 -133.9(3) . . . . ? C90 N9 C3 N7 -124.3(4) . . . . ? C91 N9 C3 N7 44.0(5) . . . . ? C90 N9 C3 Er1 136(16) . . . . ? C91 N9 C3 Er1 -56(16) . . . . ? N2 Er1 C3 N8 95.95(18) . . . . ? N5 Er1 C3 N8 -82.90(18) . . . . ? N1 Er1 C3 N8 34.2(2) . . . . ? N4 Er1 C3 N8 -144.89(17) . . . . ? N7 Er1 C3 N8 179.2(3) . . . . ? C2 Er1 C3 N8 -110.82(19) . . . . ? C1 Er1 C3 N8 67.9(2) . . . . ? N2 Er1 C3 N7 -83.29(19) . . . . ? N5 Er1 C3 N7 97.87(19) . . . . ? N1 Er1 C3 N7 -145.05(18) . . . . ? N8 Er1 C3 N7 -179.2(3) . . . . ? N4 Er1 C3 N7 35.9(2) . . . . ? C2 Er1 C3 N7 69.9(2) . . . . ? C1 Er1 C3 N7 -111.36(19) . . . . ? N2 Er1 C3 N9 17(16) . . . . ? N5 Er1 C3 N9 -162(16) . . . . ? N1 Er1 C3 N9 -44(16) . . . . ? N8 Er1 C3 N9 -79(16) . . . . ? N4 Er1 C3 N9 136(16) . . . . ? N7 Er1 C3 N9 101(16) . . . . ? C2 Er1 C3 N9 170(16) . . . . ? C1 Er1 C3 N9 -11(16) . . . . ? C50 N5 C2 N4 -157.8(3) . . . . ? Er1 N5 C2 N4 0.9(3) . . . . ? C50 N5 C2 N6 22.7(5) . . . . ? Er1 N5 C2 N6 -178.5(3) . . . . ? C50 N5 C2 Er1 -158.7(3) . . . . ? C40 N4 C2 N5 -156.4(3) . . . . ? Er1 N4 C2 N5 -0.9(3) . . . . ? C40 N4 C2 N6 23.1(5) . . . . ? Er1 N4 C2 N6 178.5(3) . . . . ? C40 N4 C2 Er1 -155.5(3) . . . . ? C61 N6 C2 N5 46.4(5) . . . . ? C60 N6 C2 N5 -135.0(3) . . . . ? C61 N6 C2 N4 -133.0(3) . . . . ? C60 N6 C2 N4 45.6(5) . . . . ? C61 N6 C2 Er1 -40(12) . . . . ? C60 N6 C2 Er1 139(12) . . . . ? N2 Er1 C2 N5 -142.33(18) . . . . ? N1 Er1 C2 N5 -81.69(19) . . . . ? N8 Er1 C2 N5 35.8(2) . . . . ? N4 Er1 C2 N5 179.0(3) . . . . ? N7 Er1 C2 N5 97.69(19) . . . . ? C3 Er1 C2 N5 69.4(2) . . . . ? C1 Er1 C2 N5 -109.32(19) . . . . ? N2 Er1 C2 N4 38.6(2) . . . . ? N5 Er1 C2 N4 -179.0(3) . . . . ? N1 Er1 C2 N4 99.29(19) . . . . ? N8 Er1 C2 N4 -143.23(18) . . . . ? N7 Er1 C2 N4 -81.3(2) . . . . ? C3 Er1 C2 N4 -109.6(2) . . . . ? C1 Er1 C2 N4 71.7(2) . . . . ? N2 Er1 C2 N6 -56(12) . . . . ? N5 Er1 C2 N6 87(12) . . . . ? N1 Er1 C2 N6 5(12) . . . . ? N8 Er1 C2 N6 123(12) . . . . ? N4 Er1 C2 N6 -94(12) . . . . ? N7 Er1 C2 N6 -176(100) . . . . ? C3 Er1 C2 N6 156(12) . . . . ? C1 Er1 C2 N6 -23(12) . . . . ? C20 N2 C1 N1 -155.8(3) . . . . ? Er1 N2 C1 N1 -0.4(3) . . . . ? C20 N2 C1 N3 24.3(5) . . . . ? Er1 N2 C1 N3 179.7(3) . . . . ? C20 N2 C1 Er1 -155.4(3) . . . . ? C10 N1 C1 N2 -157.4(3) . . . . ? Er1 N1 C1 N2 0.4(3) . . . . ? C10 N1 C1 N3 22.5(4) . . . . ? Er1 N1 C1 N3 -179.7(3) . . . . ? C10 N1 C1 Er1 -157.8(3) . . . . ? C30 N3 C1 N2 41.5(5) . . . . ? C31 N3 C1 N2 -134.1(3) . . . . ? C30 N3 C1 N1 -138.4(3) . . . . ? C31 N3 C1 N1 46.0(4) . . . . ? C30 N3 C1 Er1 162(100) . . . . ? C31 N3 C1 Er1 -14(62) . . . . ? N5 Er1 C1 N2 -144.13(17) . . . . ? N1 Er1 C1 N2 -179.6(3) . . . . ? N8 Er1 C1 N2 97.57(18) . . . . ? N4 Er1 C1 N2 -82.56(18) . . . . ? N7 Er1 C1 N2 36.5(2) . . . . ? C2 Er1 C1 N2 -111.11(19) . . . . ? C3 Er1 C1 N2 70.2(2) . . . . ? N2 Er1 C1 N1 179.6(3) . . . . ? N5 Er1 C1 N1 35.4(2) . . . . ? N8 Er1 C1 N1 -82.86(18) . . . . ? N4 Er1 C1 N1 97.02(18) . . . . ? N7 Er1 C1 N1 -143.98(16) . . . . ? C2 Er1 C1 N1 68.5(2) . . . . ? C3 Er1 C1 N1 -110.26(18) . . . . ? N2 Er1 C1 N3 -120(62) . . . . ? N5 Er1 C1 N3 96(61) . . . . ? N1 Er1 C1 N3 60(61) . . . . ? N8 Er1 C1 N3 -23(61) . . . . ? N4 Er1 C1 N3 157(100) . . . . ? N7 Er1 C1 N3 -84(61) . . . . ? C2 Er1 C1 N3 129(61) . . . . ? C3 Er1 C1 N3 -50(61) . . . . ? C3 N8 C80 C81 113.7(3) . . . . ? Er1 N8 C80 C81 -35.0(5) . . . . ? C3 N8 C80 C82 -124.9(3) . . . . ? Er1 N8 C80 C82 86.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.056 _refine_diff_density_min -0.597 _refine_diff_density_rms 0.079 #=================================END