# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _audit_creation_method shelx-97 _journal_coden_Cambridge 0440 # 1. SUBMISSION DETAILS _publ_contact_author_name 'Prof Chun Hui Huang' _publ_contact_author_address ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; _publ_contact_author_email hch@chem.pku.edu.cn _publ_contact_author_fax '86 10 6275 7156' _publ_contact_author_phone '86 10 6275 1708' _publ_requested_category ? _publ_section_title ; Photoluminesence and Electroluminescence Properties of Three Ternary Lutetium Complexes ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Hao Xin' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'Mei Shi' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'Fu-you Li' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'Min Guan' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'De-Qing Gao' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'Chun-hui Huang' ; State Key Laboratory of Rare Earth Materials Chemistry and Applications peking University Beijing 100871, China ; 'K. Ibrahim' ; Photoemission Spectroscopy Station, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039, P. R. China ; ; F.Q.Liu ; ; Photoemission Spectroscopy Station, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100039, P. R. China ; data_xinhaosx407 _database_code_CSD 198777 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H75 Lu N6 O8 P2' _chemical_formula_weight 1461.35 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Lu Lu -0.4720 5.8584 '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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2633(6) _cell_length_b 23.0476(13) _cell_length_c 22.9725(6) _cell_angle_alpha 90.00 _cell_angle_beta 91.390(14) _cell_angle_gamma 90.00 _cell_volume 7020.3(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 1.96 _cell_measurement_theta_max 27.44 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.74 _exptl_crystal_size_mid 0.53 _exptl_crystal_size_min 0.43 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.383 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3000 _exptl_absorpt_coefficient_mu 1.512 _exptl_absorpt_correction_type EMPIRICAL _exptl_absorpt_correction_T_min 0.4016 _exptl_absorpt_correction_T_max 0.5645 _exptl_absorpt_process_details 'PSI SCAN' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'ROTATING ANODE' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'RIGAKU RAXIS RAPID IP' _diffrn_measurement_method OSCILLATION _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44430 _diffrn_reflns_av_R_equivalents 0.2020 _diffrn_reflns_av_sigmaI/netI 0.1498 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 27.44 _reflns_number_total 15587 _reflns_number_gt 10676 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'RAPID AUTO (RIGAKU, 2001)' _computing_cell_refinement 'RAPID AUTO (RIGAKU, 2001)' _computing_data_reduction 'RAPID AUTO (RIGAKU, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (SIEMENS, 1994)' _computing_publication_material 'SHELXTL (SIEMENS, 1994)' _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^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00018(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 15587 _refine_ls_number_parameters 857 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1125 _refine_ls_R_factor_gt 0.0698 _refine_ls_wR_factor_ref 0.0859 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _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 Lu1 Lu 0.470914(9) -0.135219(6) 0.224316(6) 0.02838(5) Uani 1 1 d . . . P1 P 0.69410(6) -0.12779(4) 0.13049(5) 0.0365(2) Uani 1 1 d . . . P2 P 0.32417(7) -0.07205(4) 0.34139(5) 0.0416(2) Uani 1 1 d . . . O1 O 0.49938(16) -0.22922(11) 0.17739(13) 0.0452(6) Uani 1 1 d . . . O2 O 0.35621(17) -0.14433(10) 0.15195(12) 0.0399(6) Uani 1 1 d . . . O3 O 0.35490(16) -0.20415(11) 0.26053(12) 0.0406(6) Uani 1 1 d . . . O4 O 0.55716(16) -0.18467(10) 0.29129(12) 0.0401(6) Uani 1 1 d . . . O5 O 0.45267(17) -0.04819(11) 0.17485(12) 0.0438(6) Uani 1 1 d . . . O6 O 0.56625(17) -0.06827(10) 0.27669(11) 0.0394(6) Uani 1 1 d . . . O7 O 0.61495(17) -0.12950(12) 0.17505(12) 0.0475(7) Uani 1 1 d . . . O8 O 0.35970(16) -0.08903(12) 0.28283(12) 0.0452(6) Uani 1 1 d . . . N1 N 0.2306(2) -0.18455(15) 0.09307(16) 0.0453(8) Uani 1 1 d . . . N2 N 0.2068(2) -0.23784(16) 0.06793(17) 0.0523(9) Uani 1 1 d . . . N3 N 0.6103(2) -0.26093(13) 0.34932(15) 0.0423(8) Uani 1 1 d . . . N4 N 0.5729(2) -0.31084(15) 0.37414(17) 0.0546(9) Uani 1 1 d . . . N5 N 0.6569(2) 0.01467(12) 0.29912(14) 0.0396(7) Uani 1 1 d . . . N6 N 0.6693(2) 0.07089(13) 0.27663(17) 0.0504(8) Uani 1 1 d . . . C1 C 0.3197(2) -0.18714(16) 0.12543(16) 0.0363(8) Uani 1 1 d . . . C2 C 0.3550(2) -0.24478(16) 0.11948(17) 0.0385(8) Uani 1 1 d . . . C3 C 0.2795(3) -0.27243(19) 0.08291(19) 0.0468(10) Uani 1 1 d . . . C4 C 0.2721(3) -0.3349(2) 0.0638(2) 0.0659(13) Uani 1 1 d . . . H4B H 0.2129 -0.3401 0.0395 0.099 Uiso 1 1 calc R . . H4C H 0.2680 -0.3595 0.0974 0.099 Uiso 1 1 calc R . . H4D H 0.3308 -0.3450 0.0423 0.099 Uiso 1 1 calc R . . C5 C 0.4474(3) -0.26251(16) 0.14650(18) 0.0408(9) Uani 1 1 d . . . C6 C 0.4891(3) -0.32350(18) 0.1360(2) 0.0548(11) Uani 1 1 d . . . H6B H 0.4318 -0.3497 0.1295 0.066 Uiso 1 1 calc R . . C7 C 0.5503(3) -0.3460(2) 0.1874(3) 0.0719(15) Uani 1 1 d . . . H7A H 0.5091 -0.3467 0.2212 0.108 Uiso 1 1 calc R . . H7B H 0.6072 -0.3211 0.1945 0.108 Uiso 1 1 calc R . . H7C H 0.5734 -0.3845 0.1792 0.108 Uiso 1 1 calc R . . C8 C 0.5496(4) -0.3215(3) 0.0798(3) 0.0835(17) Uani 1 1 d . . . H8A H 0.5766 -0.3593 0.0721 0.125 Uiso 1 1 calc R . . H8B H 0.6038 -0.2942 0.0844 0.125 Uiso 1 1 calc R . . H8C H 0.5061 -0.3098 0.0479 0.125 Uiso 1 1 calc R . . C9 C 0.1650(3) -0.1367(2) 0.08283(19) 0.0490(10) Uani 1 1 d . . . C10 C 0.0933(3) -0.1391(2) 0.0387(2) 0.0589(12) Uani 1 1 d . . . H10A H 0.0893 -0.1712 0.0143 0.071 Uiso 1 1 calc R . . C11 C 0.0267(3) -0.0929(3) 0.0309(2) 0.0766(16) Uani 1 1 d . . . H11A H -0.0224 -0.0946 0.0014 0.092 Uiso 1 1 calc R . . C12 C 0.0321(3) -0.0456(3) 0.0656(3) 0.0753(15) Uani 1 1 d . . . H12A H -0.0126 -0.0149 0.0599 0.090 Uiso 1 1 calc R . . C13 C 0.1039(3) -0.0432(2) 0.1093(3) 0.0803(17) Uani 1 1 d . . . H13A H 0.1076 -0.0107 0.1332 0.096 Uiso 1 1 calc R . . C14 C 0.1715(3) -0.0885(2) 0.1185(2) 0.0667(13) Uani 1 1 d . . . H14A H 0.2203 -0.0864 0.1482 0.080 Uiso 1 1 calc R . . C15 C 0.5403(3) -0.23263(16) 0.31579(17) 0.0383(8) Uani 1 1 d . . . C16 C 0.4505(3) -0.26619(16) 0.31909(18) 0.0406(9) Uani 1 1 d . . . C17 C 0.4780(3) -0.31341(17) 0.3563(2) 0.0503(10) Uani 1 1 d . . . C18 C 0.4183(4) -0.3653(2) 0.3744(3) 0.0859(19) Uani 1 1 d . . . H18A H 0.4589 -0.3891 0.4000 0.129 Uiso 1 1 calc R . . H18B H 0.3985 -0.3873 0.3405 0.129 Uiso 1 1 calc R . . H18C H 0.3593 -0.3528 0.3942 0.129 Uiso 1 1 calc R . . C19 C 0.3591(3) -0.24866(15) 0.29101(17) 0.0395(8) Uani 1 1 d . . . C20 C 0.2630(3) -0.28343(18) 0.29558(19) 0.0503(10) Uani 1 1 d . . . H20A H 0.2676 -0.3068 0.3312 0.060 Uiso 1 1 calc R . . C21 C 0.2543(5) -0.3239(3) 0.2443(3) 0.113(3) Uani 1 1 d . . . H21A H 0.3132 -0.3480 0.2432 0.169 Uiso 1 1 calc R . . H21B H 0.2487 -0.3016 0.2090 0.169 Uiso 1 1 calc R . . H21C H 0.1955 -0.3477 0.2480 0.169 Uiso 1 1 calc R . . C22 C 0.1716(3) -0.2443(3) 0.2993(3) 0.093(2) Uani 1 1 d . . . H22A H 0.1120 -0.2676 0.3024 0.140 Uiso 1 1 calc R . . H22B H 0.1663 -0.2207 0.2650 0.140 Uiso 1 1 calc R . . H22C H 0.1786 -0.2198 0.3330 0.140 Uiso 1 1 calc R . . C23 C 0.7108(3) -0.24267(16) 0.36195(18) 0.0412(9) Uani 1 1 d . . . C24 C 0.7522(3) -0.2525(2) 0.4167(2) 0.0544(11) Uani 1 1 d . . . H24A H 0.7148 -0.2709 0.4450 0.065 Uiso 1 1 calc R . . C25 C 0.8491(3) -0.2349(2) 0.4291(3) 0.0687(14) Uani 1 1 d . . . H25A H 0.8772 -0.2414 0.4660 0.082 Uiso 1 1 calc R . . C26 C 0.9049(3) -0.2077(2) 0.3879(3) 0.0753(16) Uani 1 1 d . . . H26A H 0.9709 -0.1964 0.3964 0.090 Uiso 1 1 calc R . . C27 C 0.8627(3) -0.1974(2) 0.3339(3) 0.0693(14) Uani 1 1 d . . . H27A H 0.8999 -0.1780 0.3062 0.083 Uiso 1 1 calc R . . C28 C 0.7660(3) -0.2153(2) 0.3199(2) 0.0558(11) Uani 1 1 d . . . H28A H 0.7385 -0.2091 0.2829 0.067 Uiso 1 1 calc R . . C29 C 0.5911(2) -0.01766(15) 0.26467(16) 0.0342(8) Uani 1 1 d . . . C30 C 0.5609(2) 0.01975(15) 0.21785(16) 0.0355(8) Uani 1 1 d . . . C31 C 0.6137(3) 0.07338(16) 0.22877(19) 0.0452(9) Uani 1 1 d . . . C32 C 0.6144(4) 0.12806(17) 0.1940(2) 0.0664(13) Uani 1 1 d . . . H32A H 0.6566 0.1562 0.2135 0.100 Uiso 1 1 calc R . . H32B H 0.5470 0.1429 0.1901 0.100 Uiso 1 1 calc R . . H32C H 0.6401 0.1202 0.1561 0.100 Uiso 1 1 calc R . . C33 C 0.4888(3) 0.00197(15) 0.17542(16) 0.0364(8) Uani 1 1 d . . . C34 C 0.4470(3) 0.04267(17) 0.12888(17) 0.0446(9) Uani 1 1 d . . . H34A H 0.4920 0.0762 0.1262 0.053 Uiso 1 1 calc R . . C35 C 0.3460(4) 0.0632(3) 0.1462(3) 0.122(3) Uani 1 1 d . . . H35A H 0.3516 0.0821 0.1834 0.183 Uiso 1 1 calc R . . H35B H 0.3011 0.0307 0.1488 0.183 Uiso 1 1 calc R . . H35C H 0.3201 0.0901 0.1177 0.183 Uiso 1 1 calc R . . C36 C 0.4412(5) 0.0131(3) 0.0705(2) 0.0956(19) Uani 1 1 d . . . H36A H 0.4148 0.0397 0.0418 0.143 Uiso 1 1 calc R . . H36B H 0.3976 -0.0200 0.0726 0.143 Uiso 1 1 calc R . . H36C H 0.5074 0.0008 0.0599 0.143 Uiso 1 1 calc R . . C37 C 0.7019(2) -0.00035(16) 0.35291(17) 0.0390(8) Uani 1 1 d . . . C38 C 0.7369(3) 0.04335(19) 0.38963(19) 0.0533(10) Uani 1 1 d . . . H38A H 0.7299 0.0821 0.3790 0.064 Uiso 1 1 calc R . . C39 C 0.7831(3) 0.0281(2) 0.4431(2) 0.0659(13) Uani 1 1 d . . . H39A H 0.8078 0.0570 0.4678 0.079 Uiso 1 1 calc R . . C40 C 0.7922(3) -0.0286(2) 0.4591(2) 0.0660(13) Uani 1 1 d . . . H40A H 0.8211 -0.0382 0.4951 0.079 Uiso 1 1 calc R . . C41 C 0.7582(3) -0.0719(2) 0.4219(2) 0.0577(11) Uani 1 1 d . . . H41A H 0.7655 -0.1106 0.4326 0.069 Uiso 1 1 calc R . . C42 C 0.7140(3) -0.05798(18) 0.3693(2) 0.0488(10) Uani 1 1 d . . . H42A H 0.6918 -0.0873 0.3444 0.059 Uiso 1 1 calc R . . C43 C 0.7476(2) -0.05701(17) 0.1236(2) 0.0463(10) Uani 1 1 d . . . C44 C 0.7894(3) -0.0306(2) 0.1724(3) 0.0761(17) Uani 1 1 d . . . H44A H 0.7929 -0.0502 0.2078 0.091 Uiso 1 1 calc R . . C45 C 0.8261(4) 0.0256(3) 0.1682(4) 0.102(3) Uani 1 1 d . . . H45A H 0.8560 0.0433 0.2006 0.122 Uiso 1 1 calc R . . C46 C 0.8188(4) 0.0551(3) 0.1170(5) 0.125(4) Uani 1 1 d . . . H46A H 0.8421 0.0931 0.1150 0.150 Uiso 1 1 calc R . . C47 C 0.7776(4) 0.0295(2) 0.0685(4) 0.106(3) Uani 1 1 d . . . H47A H 0.7732 0.0499 0.0336 0.127 Uiso 1 1 calc R . . C48 C 0.7422(3) -0.0270(2) 0.0715(3) 0.0657(14) Uani 1 1 d . . . H48A H 0.7147 -0.0447 0.0384 0.079 Uiso 1 1 calc R . . C49 C 0.7940(3) -0.17811(17) 0.14715(18) 0.0441(9) Uani 1 1 d . . . C50 C 0.7658(3) -0.23334(19) 0.1620(2) 0.0566(11) Uani 1 1 d . . . H50A H 0.6977 -0.2425 0.1644 0.068 Uiso 1 1 calc R . . C51 C 0.8372(4) -0.2752(2) 0.1734(2) 0.0747(14) Uani 1 1 d . . . H51A H 0.8180 -0.3131 0.1818 0.090 Uiso 1 1 calc R . . C52 C 0.9374(4) -0.2605(3) 0.1722(3) 0.0841(17) Uani 1 1 d . . . H52A H 0.9859 -0.2884 0.1810 0.101 Uiso 1 1 calc R . . C53 C 0.9668(3) -0.2068(3) 0.1585(3) 0.0860(19) Uani 1 1 d . . . H53A H 1.0352 -0.1980 0.1577 0.103 Uiso 1 1 calc R . . C54 C 0.8956(3) -0.1643(2) 0.1454(2) 0.0654(14) Uani 1 1 d . . . H54A H 0.9159 -0.1270 0.1357 0.079 Uiso 1 1 calc R . . C55 C 0.6445(3) -0.14803(16) 0.06123(18) 0.0423(9) Uani 1 1 d . . . C56 C 0.7028(3) -0.1710(2) 0.0176(2) 0.0584(11) Uani 1 1 d . . . H56A H 0.7715 -0.1763 0.0245 0.070 Uiso 1 1 calc R . . C57 C 0.6612(4) -0.1862(2) -0.0359(2) 0.0756(15) Uani 1 1 d . . . H57A H 0.7016 -0.2015 -0.0646 0.091 Uiso 1 1 calc R . . C58 C 0.5606(5) -0.1786(2) -0.0461(2) 0.0741(14) Uani 1 1 d . . . H58A H 0.5322 -0.1894 -0.0819 0.089 Uiso 1 1 calc R . . C59 C 0.5006(4) -0.1552(2) -0.0045(3) 0.0696(14) Uani 1 1 d . . . H59A H 0.4324 -0.1493 -0.0127 0.083 Uiso 1 1 calc R . . C60 C 0.5404(3) -0.14057(18) 0.0490(2) 0.0518(10) Uani 1 1 d . . . H60A H 0.4989 -0.1257 0.0774 0.062 Uiso 1 1 calc R . . C61 C 0.3793(2) -0.00550(17) 0.36676(18) 0.0419(9) Uani 1 1 d . . . C62 C 0.3982(3) 0.03676(19) 0.3261(2) 0.0571(11) Uani 1 1 d . . . H62A H 0.3805 0.0306 0.2872 0.069 Uiso 1 1 calc R . . C63 C 0.4434(4) 0.0883(2) 0.3430(3) 0.0722(14) Uani 1 1 d . . . H63A H 0.4578 0.1165 0.3154 0.087 Uiso 1 1 calc R . . C64 C 0.4669(3) 0.0976(2) 0.4010(3) 0.0737(15) Uani 1 1 d . . . H64A H 0.4976 0.1323 0.4123 0.088 Uiso 1 1 calc R . . C65 C 0.4462(4) 0.0574(2) 0.4418(3) 0.0730(14) Uani 1 1 d . . . H65A H 0.4608 0.0648 0.4809 0.088 Uiso 1 1 calc R . . C66 C 0.4024(3) 0.0045(2) 0.4248(2) 0.0607(11) Uani 1 1 d . . . H66A H 0.3889 -0.0236 0.4525 0.073 Uiso 1 1 calc R . . C67 C 0.1903(3) -0.0597(2) 0.3368(2) 0.0578(12) Uani 1 1 d . . . C68 C 0.1376(3) -0.0794(3) 0.2891(3) 0.0750(15) Uani 1 1 d . . . H68A H 0.1705 -0.1001 0.2604 0.090 Uiso 1 1 calc R . . C69 C 0.0351(3) -0.0685(3) 0.2831(3) 0.100(2) Uani 1 1 d . . . H69A H -0.0007 -0.0816 0.2504 0.120 Uiso 1 1 calc R . . C70 C -0.0132(4) -0.0386(4) 0.3256(5) 0.128(3) Uani 1 1 d . . . H70A H -0.0825 -0.0327 0.3225 0.153 Uiso 1 1 calc R . . C71 C 0.0398(4) -0.0172(4) 0.3724(4) 0.130(3) Uani 1 1 d . . . H71A H 0.0076 0.0053 0.3999 0.156 Uiso 1 1 calc R . . C72 C 0.1413(3) -0.0290(3) 0.3788(3) 0.097(2) Uani 1 1 d . . . H72A H 0.1768 -0.0161 0.4118 0.116 Uiso 1 1 calc R . . C73 C 0.3529(3) -0.12391(17) 0.3979(2) 0.0519(11) Uani 1 1 d . . . C74 C 0.2818(4) -0.1471(2) 0.4342(3) 0.0793(16) Uani 1 1 d . . . H74A H 0.2142 -0.1374 0.4290 0.095 Uiso 1 1 calc R . . C75 C 0.3111(6) -0.1845(3) 0.4779(3) 0.101(2) Uani 1 1 d . . . H75A H 0.2628 -0.1993 0.5026 0.121 Uiso 1 1 calc R . . C76 C 0.4087(7) -0.2003(3) 0.4860(3) 0.110(2) Uani 1 1 d . . . H76A H 0.4268 -0.2263 0.5153 0.132 Uiso 1 1 calc R . . C77 C 0.4805(5) -0.1779(3) 0.4509(3) 0.0855(17) Uani 1 1 d . . . H77A H 0.5477 -0.1884 0.4564 0.103 Uiso 1 1 calc R . . C78 C 0.4528(4) -0.1394(2) 0.4069(2) 0.0654(12) Uani 1 1 d . . . H78A H 0.5019 -0.1238 0.3833 0.079 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 Lu1 0.03415(8) 0.02312(7) 0.02777(8) 0.00140(7) -0.00139(5) -0.00125(6) P1 0.0390(4) 0.0311(5) 0.0396(5) 0.0009(4) 0.0057(4) -0.0002(4) P2 0.0429(5) 0.0416(5) 0.0404(6) -0.0071(5) 0.0073(4) -0.0021(4) O1 0.0443(12) 0.0355(14) 0.0556(18) -0.0095(14) -0.0025(13) 0.0009(11) O2 0.0508(12) 0.0301(13) 0.0382(15) -0.0039(11) -0.0100(12) -0.0039(11) O3 0.0420(12) 0.0349(14) 0.0445(16) 0.0108(12) -0.0040(11) -0.0017(11) O4 0.0496(12) 0.0269(12) 0.0431(15) 0.0099(12) -0.0107(12) -0.0054(11) O5 0.0597(14) 0.0321(13) 0.0390(15) 0.0077(12) -0.0108(13) -0.0078(12) O6 0.0511(12) 0.0274(12) 0.0391(15) 0.0035(11) -0.0132(12) -0.0083(11) O7 0.0447(12) 0.0521(17) 0.0461(17) -0.0029(14) 0.0126(12) -0.0027(12) O8 0.0466(12) 0.0486(15) 0.0406(16) -0.0084(14) 0.0065(12) 0.0000(12) N1 0.0454(15) 0.0444(19) 0.046(2) -0.0048(16) -0.0080(15) 0.0006(15) N2 0.0536(17) 0.050(2) 0.052(2) -0.0154(18) -0.0056(17) -0.0078(17) N3 0.0503(16) 0.0332(16) 0.043(2) 0.0124(15) -0.0052(15) 0.0024(14) N4 0.0632(19) 0.0336(17) 0.067(3) 0.0233(18) -0.0021(19) 0.0028(15) N5 0.0535(16) 0.0252(14) 0.0395(19) 0.0005(14) -0.0081(15) -0.0084(13) N6 0.0687(19) 0.0277(16) 0.054(2) 0.0044(16) -0.0080(18) -0.0114(15) C1 0.0426(17) 0.0375(19) 0.0288(19) -0.0001(16) 0.0013(16) -0.0044(16) C2 0.0439(18) 0.0358(19) 0.036(2) -0.0044(17) 0.0011(17) -0.0072(16) C3 0.053(2) 0.046(2) 0.041(2) -0.0108(19) 0.0000(19) -0.0094(19) C4 0.081(3) 0.049(3) 0.068(3) -0.018(3) -0.007(3) -0.014(2) C5 0.0510(19) 0.0312(19) 0.040(2) -0.0034(17) 0.0063(18) -0.0024(17) C6 0.059(2) 0.037(2) 0.068(3) -0.013(2) -0.002(2) 0.0016(18) C7 0.081(3) 0.043(2) 0.091(4) 0.004(3) -0.001(3) 0.014(2) C8 0.092(3) 0.082(4) 0.077(4) -0.026(3) 0.018(3) 0.027(3) C9 0.0403(17) 0.062(3) 0.045(2) 0.005(2) 0.0001(17) 0.003(2) C10 0.050(2) 0.078(3) 0.048(3) -0.005(3) -0.0066(19) 0.003(2) C11 0.053(2) 0.115(5) 0.062(3) 0.010(4) -0.008(2) 0.016(3) C12 0.062(3) 0.082(4) 0.082(4) 0.016(3) 0.002(3) 0.023(3) C13 0.073(3) 0.058(3) 0.109(5) -0.008(3) -0.012(3) 0.014(3) C14 0.065(2) 0.056(3) 0.077(4) -0.014(3) -0.028(2) 0.016(2) C15 0.0499(19) 0.0312(18) 0.034(2) -0.0010(16) 0.0001(17) 0.0024(16) C16 0.0536(19) 0.0282(18) 0.040(2) 0.0078(17) 0.0009(18) -0.0065(16) C17 0.060(2) 0.036(2) 0.055(3) 0.015(2) 0.001(2) -0.0028(18) C18 0.079(3) 0.057(3) 0.122(6) 0.048(3) 0.002(3) -0.011(2) C19 0.0498(19) 0.0308(18) 0.038(2) 0.0021(16) -0.0021(17) -0.0052(16) C20 0.058(2) 0.047(2) 0.045(2) 0.014(2) -0.0065(19) -0.0173(19) C21 0.149(5) 0.113(5) 0.076(4) -0.013(4) 0.008(4) -0.095(5) C22 0.051(2) 0.092(4) 0.137(6) 0.031(4) 0.001(3) -0.013(3) C23 0.0464(19) 0.035(2) 0.042(2) 0.0030(18) -0.0031(18) 0.0088(16) C24 0.056(2) 0.062(3) 0.045(3) 0.005(2) -0.004(2) 0.014(2) C25 0.063(3) 0.075(3) 0.067(3) 0.000(3) -0.019(3) 0.020(2) C26 0.051(2) 0.070(3) 0.104(5) -0.005(3) -0.014(3) 0.000(2) C27 0.054(2) 0.070(3) 0.084(4) 0.017(3) 0.010(3) 0.001(2) C28 0.055(2) 0.058(3) 0.055(3) 0.006(2) 0.009(2) 0.006(2) C29 0.0421(17) 0.0254(17) 0.035(2) -0.0030(15) -0.0007(16) -0.0012(14) C30 0.0481(18) 0.0249(17) 0.033(2) 0.0023(15) 0.0004(16) -0.0004(15) C31 0.062(2) 0.0277(18) 0.046(2) 0.0029(18) 0.000(2) -0.0079(17) C32 0.104(3) 0.031(2) 0.063(3) 0.008(2) -0.008(3) -0.019(2) C33 0.0523(19) 0.0252(17) 0.032(2) 0.0044(15) 0.0038(17) 0.0011(15) C34 0.062(2) 0.037(2) 0.035(2) 0.0098(18) -0.0057(18) 0.0070(18) C35 0.119(4) 0.129(6) 0.120(6) 0.056(5) 0.041(4) 0.084(4) C36 0.163(5) 0.084(4) 0.038(3) 0.005(3) -0.020(3) 0.035(4) C37 0.0406(17) 0.038(2) 0.038(2) -0.0001(18) 0.0007(16) -0.0056(16) C38 0.069(2) 0.045(2) 0.046(3) -0.012(2) -0.007(2) -0.013(2) C39 0.085(3) 0.069(3) 0.043(3) -0.013(2) -0.011(2) -0.018(3) C40 0.081(3) 0.073(3) 0.043(3) 0.003(3) -0.015(2) -0.009(3) C41 0.072(3) 0.049(3) 0.051(3) 0.006(2) -0.013(2) 0.001(2) C42 0.058(2) 0.037(2) 0.052(3) -0.005(2) -0.008(2) -0.0010(18) C43 0.0345(17) 0.035(2) 0.070(3) -0.004(2) 0.0081(19) 0.0013(16) C44 0.055(2) 0.063(3) 0.111(5) -0.028(3) 0.012(3) -0.012(2) C45 0.064(3) 0.068(4) 0.176(8) -0.051(5) 0.022(4) -0.021(3) C46 0.063(3) 0.034(3) 0.279(13) -0.001(5) 0.039(5) -0.005(3) C47 0.065(3) 0.042(3) 0.210(9) 0.047(4) 0.011(4) -0.001(3) C48 0.055(2) 0.046(3) 0.096(4) 0.023(3) 0.002(3) -0.003(2) C49 0.053(2) 0.043(2) 0.037(2) 0.0044(18) 0.0063(18) 0.0074(18) C50 0.071(2) 0.041(2) 0.057(3) 0.003(2) -0.012(2) 0.001(2) C51 0.112(4) 0.043(3) 0.068(4) 0.008(3) -0.012(3) 0.010(3) C52 0.076(3) 0.069(4) 0.107(5) 0.007(4) 0.005(3) 0.032(3) C53 0.059(3) 0.087(4) 0.113(5) 0.031(4) 0.016(3) 0.027(3) C54 0.047(2) 0.060(3) 0.090(4) 0.026(3) 0.015(2) 0.008(2) C55 0.054(2) 0.032(2) 0.041(2) 0.0074(16) 0.0050(18) -0.0012(16) C56 0.075(3) 0.059(3) 0.042(3) -0.002(2) 0.006(2) 0.003(2) C57 0.107(4) 0.069(3) 0.052(3) -0.009(3) 0.015(3) 0.002(3) C58 0.122(4) 0.051(3) 0.048(3) 0.000(2) -0.017(3) -0.017(3) C59 0.074(3) 0.070(3) 0.063(3) 0.006(3) -0.020(3) -0.015(3) C60 0.058(2) 0.046(2) 0.051(3) 0.008(2) -0.002(2) -0.0048(19) C61 0.0444(18) 0.040(2) 0.042(2) -0.0049(18) 0.0051(18) 0.0011(16) C62 0.072(3) 0.047(2) 0.052(3) -0.004(2) 0.005(2) 0.001(2) C63 0.096(3) 0.043(3) 0.077(4) -0.005(3) 0.012(3) -0.014(3) C64 0.075(3) 0.052(3) 0.094(4) -0.022(3) -0.011(3) -0.007(2) C65 0.096(3) 0.060(3) 0.061(3) -0.019(3) -0.025(3) -0.004(3) C66 0.089(3) 0.046(2) 0.046(3) -0.006(2) -0.010(2) 0.000(2) C67 0.043(2) 0.064(3) 0.067(3) -0.006(3) 0.012(2) -0.003(2) C68 0.056(2) 0.093(4) 0.075(4) -0.019(3) 0.000(3) -0.013(3) C69 0.050(3) 0.136(6) 0.113(6) -0.007(5) -0.005(3) -0.009(3) C70 0.046(3) 0.156(8) 0.183(9) 0.002(7) 0.019(4) 0.008(4) C71 0.064(3) 0.185(9) 0.144(8) -0.047(7) 0.038(4) 0.025(4) C72 0.058(3) 0.138(6) 0.094(5) -0.048(4) 0.020(3) 0.008(3) C73 0.069(2) 0.037(2) 0.049(3) -0.0069(19) 0.006(2) -0.0082(19) C74 0.108(4) 0.059(3) 0.071(4) 0.000(3) 0.016(3) -0.032(3) C75 0.157(6) 0.073(4) 0.074(5) 0.028(4) 0.014(4) -0.030(4) C76 0.225(8) 0.044(3) 0.061(4) 0.006(3) -0.016(5) -0.005(5) C77 0.135(5) 0.066(3) 0.054(3) -0.010(3) -0.022(4) 0.032(4) C78 0.084(3) 0.065(3) 0.047(3) -0.005(3) -0.004(2) 0.012(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 Lu1 O4 2.211(2) . ? Lu1 O2 2.236(2) . ? Lu1 O7 2.248(2) . ? Lu1 O8 2.283(2) . ? Lu1 O6 2.314(2) . ? Lu1 O5 2.315(3) . ? Lu1 O3 2.376(2) . ? Lu1 O1 2.453(3) . ? P1 O7 1.484(3) . ? P1 C55 1.770(4) . ? P1 C43 1.788(4) . ? P1 C49 1.795(4) . ? P2 O8 1.488(3) . ? P2 C61 1.791(4) . ? P2 C67 1.799(4) . ? P2 C73 1.799(5) . ? O1 C5 1.243(4) . ? O2 C1 1.251(4) . ? O3 C19 1.242(4) . ? O4 C15 1.263(4) . ? O5 C33 1.252(4) . ? O6 C29 1.245(4) . ? N1 C1 1.381(4) . ? N1 N2 1.390(5) . ? N1 C9 1.420(5) . ? N2 C3 1.291(5) . ? N3 C15 1.358(5) . ? N3 N4 1.381(4) . ? N3 C23 1.421(4) . ? N4 C17 1.316(5) . ? N5 C29 1.382(4) . ? N5 C37 1.402(5) . ? N5 N6 1.406(4) . ? N6 C31 1.310(5) . ? C1 C2 1.416(5) . ? C2 C5 1.420(5) . ? C2 C3 1.440(5) . ? C3 C4 1.509(6) . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C4 H4D 0.9600 . ? C5 C6 1.532(5) . ? C6 C7 1.508(7) . ? C6 C8 1.537(7) . ? C6 H6B 0.9800 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.373(6) . ? C9 C14 1.384(6) . ? C10 C11 1.392(7) . ? C10 H10A 0.9300 . ? C11 C12 1.351(8) . ? C11 H11A 0.9300 . ? C12 C13 1.367(7) . ? C12 H12A 0.9300 . ? C13 C14 1.388(6) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 C16 1.424(5) . ? C16 C19 1.418(5) . ? C16 C17 1.426(5) . ? C17 C18 1.499(5) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.511(5) . ? C20 C21 1.504(7) . ? C20 C22 1.515(6) . ? C20 H20A 0.9800 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 C28 1.378(6) . ? C23 C24 1.379(6) . ? C24 C25 1.371(6) . ? C24 H24A 0.9300 . ? C25 C26 1.367(7) . ? C25 H25A 0.9300 . ? C26 C27 1.369(8) . ? C26 H26A 0.9300 . ? C27 C28 1.378(6) . ? C27 H27A 0.9300 . ? C28 H28A 0.9300 . ? C29 C30 1.428(5) . ? C30 C33 1.409(5) . ? C30 C31 1.440(5) . ? C31 C32 1.492(5) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 C34 1.517(5) . ? C34 C35 1.485(6) . ? C34 C36 1.504(7) . ? C34 H34A 0.9800 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.387(5) . ? C37 C42 1.389(5) . ? C38 C39 1.404(6) . ? C38 H38A 0.9300 . ? C39 C40 1.362(7) . ? C39 H39A 0.9300 . ? C40 C41 1.384(7) . ? C40 H40A 0.9300 . ? C41 C42 1.367(6) . ? C41 H41A 0.9300 . ? C42 H42A 0.9300 . ? C43 C44 1.382(7) . ? C43 C48 1.382(6) . ? C44 C45 1.388(8) . ? C44 H44A 0.9300 . ? C45 C46 1.359(11) . ? C45 H45A 0.9300 . ? C46 C47 1.361(12) . ? C46 H46A 0.9300 . ? C47 C48 1.386(7) . ? C47 H47A 0.9300 . ? C48 H48A 0.9300 . ? C49 C50 1.373(6) . ? C49 C54 1.386(5) . ? C50 C51 1.374(6) . ? C50 H50A 0.9300 . ? C51 C52 1.373(7) . ? C51 H51A 0.9300 . ? C52 C53 1.335(8) . ? C52 H52A 0.9300 . ? C53 C54 1.389(6) . ? C53 H53A 0.9300 . ? C54 H54A 0.9300 . ? C55 C56 1.386(6) . ? C55 C60 1.412(5) . ? C56 C57 1.379(7) . ? C56 H56A 0.9300 . ? C57 C58 1.360(7) . ? C57 H57A 0.9300 . ? C58 C59 1.369(7) . ? C58 H58A 0.9300 . ? C59 C60 1.368(7) . ? C59 H59A 0.9300 . ? C60 H60A 0.9300 . ? C61 C62 1.376(6) . ? C61 C66 1.380(6) . ? C62 C63 1.382(6) . ? C62 H62A 0.9300 . ? C63 C64 1.379(8) . ? C63 H63A 0.9300 . ? C64 C65 1.350(8) . ? C64 H64A 0.9300 . ? C65 C66 1.401(7) . ? C65 H65A 0.9300 . ? C66 H66A 0.9300 . ? C67 C68 1.364(7) . ? C67 C72 1.373(7) . ? C68 C69 1.385(6) . ? C68 H68A 0.9300 . ? C69 C70 1.368(10) . ? C69 H69A 0.9300 . ? C70 C71 1.362(11) . ? C70 H70A 0.9300 . ? C71 C72 1.378(7) . ? C71 H71A 0.9300 . ? C72 H72A 0.9300 . ? C73 C74 1.380(6) . ? C73 C78 1.383(6) . ? C74 C75 1.373(9) . ? C74 H74A 0.9300 . ? C75 C76 1.352(9) . ? C75 H75A 0.9300 . ? C76 C77 1.363(9) . ? C76 H76A 0.9300 . ? C77 C78 1.387(7) . ? C77 H77A 0.9300 . ? C78 H78A 0.9300 . ? 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 O4 Lu1 O2 143.14(9) . . ? O4 Lu1 O7 87.07(10) . . ? O2 Lu1 O7 101.68(10) . . ? O4 Lu1 O8 99.29(10) . . ? O2 Lu1 O8 92.51(9) . . ? O7 Lu1 O8 146.96(9) . . ? O4 Lu1 O6 73.44(9) . . ? O2 Lu1 O6 143.39(9) . . ? O7 Lu1 O6 76.25(10) . . ? O8 Lu1 O6 74.67(9) . . ? O4 Lu1 O5 146.54(9) . . ? O2 Lu1 O5 69.84(9) . . ? O7 Lu1 O5 77.41(9) . . ? O8 Lu1 O5 79.84(10) . . ? O6 Lu1 O5 74.15(9) . . ? O4 Lu1 O3 74.95(8) . . ? O2 Lu1 O3 76.28(9) . . ? O7 Lu1 O3 141.35(9) . . ? O8 Lu1 O3 70.88(9) . . ? O6 Lu1 O3 127.89(9) . . ? O5 Lu1 O3 133.65(8) . . ? O4 Lu1 O1 76.59(10) . . ? O2 Lu1 O1 72.51(9) . . ? O7 Lu1 O1 71.87(9) . . ? O8 Lu1 O1 141.17(9) . . ? O6 Lu1 O1 136.84(8) . . ? O5 Lu1 O1 124.39(10) . . ? O3 Lu1 O1 70.81(9) . . ? O7 P1 C55 111.05(16) . . ? O7 P1 C43 111.99(17) . . ? C55 P1 C43 107.5(2) . . ? O7 P1 C49 111.50(17) . . ? C55 P1 C49 106.14(19) . . ? C43 P1 C49 108.42(17) . . ? O8 P2 C61 112.56(17) . . ? O8 P2 C67 108.8(2) . . ? C61 P2 C67 106.15(19) . . ? O8 P2 C73 114.32(18) . . ? C61 P2 C73 104.85(19) . . ? C67 P2 C73 109.8(2) . . ? C5 O1 Lu1 135.0(2) . . ? C1 O2 Lu1 133.2(2) . . ? C19 O3 Lu1 136.8(2) . . ? C15 O4 Lu1 131.9(2) . . ? C33 O5 Lu1 139.4(2) . . ? C29 O6 Lu1 130.8(2) . . ? P1 O7 Lu1 166.56(18) . . ? P2 O8 Lu1 151.39(17) . . ? C1 N1 N2 111.6(3) . . ? C1 N1 C9 129.4(3) . . ? N2 N1 C9 119.0(3) . . ? C3 N2 N1 105.9(3) . . ? C15 N3 N4 112.8(3) . . ? C15 N3 C23 126.7(3) . . ? N4 N3 C23 120.4(3) . . ? C17 N4 N3 105.0(3) . . ? C29 N5 C37 128.4(3) . . ? C29 N5 N6 111.4(3) . . ? C37 N5 N6 120.0(3) . . ? C31 N6 N5 106.3(3) . . ? O2 C1 N1 123.0(3) . . ? O2 C1 C2 131.4(3) . . ? N1 C1 C2 105.6(3) . . ? C1 C2 C5 120.8(3) . . ? C1 C2 C3 104.2(3) . . ? C5 C2 C3 135.1(4) . . ? N2 C3 C2 112.7(4) . . ? N2 C3 C4 118.0(4) . . ? C2 C3 C4 129.2(4) . . ? C3 C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C3 C4 H4D 109.5 . . ? H4B C4 H4D 109.5 . . ? H4C C4 H4D 109.5 . . ? O1 C5 C2 122.2(3) . . ? O1 C5 C6 117.3(3) . . ? C2 C5 C6 120.4(4) . . ? C7 C6 C5 112.5(4) . . ? C7 C6 C8 112.7(4) . . ? C5 C6 C8 107.6(4) . . ? C7 C6 H6B 108.0 . . ? C5 C6 H6B 108.0 . . ? C8 C6 H6B 108.0 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 C14 120.0(4) . . ? C10 C9 N1 120.2(4) . . ? C14 C9 N1 119.7(4) . . ? C9 C10 C11 119.4(5) . . ? C9 C10 H10A 120.3 . . ? C11 C10 H10A 120.3 . . ? C12 C11 C10 121.0(5) . . ? C12 C11 H11A 119.5 . . ? C10 C11 H11A 119.5 . . ? C11 C12 C13 119.4(5) . . ? C11 C12 H12A 120.3 . . ? C13 C12 H12A 120.3 . . ? C12 C13 C14 121.2(5) . . ? C12 C13 H13A 119.4 . . ? C14 C13 H13A 119.4 . . ? C9 C14 C13 118.8(5) . . ? C9 C14 H14A 120.6 . . ? C13 C14 H14A 120.6 . . ? O4 C15 N3 123.2(3) . . ? O4 C15 C16 131.0(3) . . ? N3 C15 C16 105.6(3) . . ? C19 C16 C15 121.9(3) . . ? C19 C16 C17 133.9(3) . . ? C15 C16 C17 104.1(3) . . ? N4 C17 C16 112.4(3) . . ? N4 C17 C18 117.2(4) . . ? C16 C17 C18 130.3(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 . . ? O3 C19 C16 121.2(3) . . ? O3 C19 C20 116.8(3) . . ? C16 C19 C20 122.0(3) . . ? C21 C20 C19 108.8(3) . . ? C21 C20 C22 111.5(5) . . ? C19 C20 C22 111.4(3) . . ? C21 C20 H20A 108.3 . . ? C19 C20 H20A 108.3 . . ? C22 C20 H20A 108.3 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C28 C23 C24 120.4(4) . . ? C28 C23 N3 120.3(4) . . ? C24 C23 N3 119.3(4) . . ? C25 C24 C23 119.5(4) . . ? C25 C24 H24A 120.3 . . ? C23 C24 H24A 120.3 . . ? C26 C25 C24 120.8(5) . . ? C26 C25 H25A 119.6 . . ? C24 C25 H25A 119.6 . . ? C25 C26 C27 119.3(4) . . ? C25 C26 H26A 120.3 . . ? C27 C26 H26A 120.3 . . ? C26 C27 C28 121.2(5) . . ? C26 C27 H27A 119.4 . . ? C28 C27 H27A 119.4 . . ? C27 C28 C23 118.8(5) . . ? C27 C28 H28A 120.6 . . ? C23 C28 H28A 120.6 . . ? O6 C29 N5 123.0(3) . . ? O6 C29 C30 131.4(3) . . ? N5 C29 C30 105.5(3) . . ? C33 C30 C29 121.2(3) . . ? C33 C30 C31 133.5(3) . . ? C29 C30 C31 105.1(3) . . ? N6 C31 C30 111.7(3) . . ? N6 C31 C32 118.4(3) . . ? C30 C31 C32 129.9(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O5 C33 C30 121.9(3) . . ? O5 C33 C34 115.5(3) . . ? C30 C33 C34 122.5(3) . . ? C35 C34 C36 110.9(5) . . ? C35 C34 C33 109.0(4) . . ? C36 C34 C33 111.0(4) . . ? C35 C34 H34A 108.7 . . ? C36 C34 H34A 108.7 . . ? C33 C34 H34A 108.7 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C42 119.6(4) . . ? C38 C37 N5 119.1(4) . . ? C42 C37 N5 121.3(4) . . ? C37 C38 C39 118.9(4) . . ? C37 C38 H38A 120.6 . . ? C39 C38 H38A 120.6 . . ? C40 C39 C38 120.7(5) . . ? C40 C39 H39A 119.6 . . ? C38 C39 H39A 119.6 . . ? C39 C40 C41 120.0(5) . . ? C39 C40 H40A 120.0 . . ? C41 C40 H40A 120.0 . . ? C42 C41 C40 120.2(4) . . ? C42 C41 H41A 119.9 . . ? C40 C41 H41A 119.9 . . ? C41 C42 C37 120.6(4) . . ? C41 C42 H42A 119.7 . . ? C37 C42 H42A 119.7 . . ? C44 C43 C48 119.6(4) . . ? C44 C43 P1 118.8(4) . . ? C48 C43 P1 121.5(4) . . ? C43 C44 C45 119.2(7) . . ? C43 C44 H44A 120.4 . . ? C45 C44 H44A 120.4 . . ? C46 C45 C44 120.6(7) . . ? C46 C45 H45A 119.7 . . ? C44 C45 H45A 119.7 . . ? C45 C46 C47 120.6(6) . . ? C45 C46 H46A 119.7 . . ? C47 C46 H46A 119.7 . . ? C46 C47 C48 119.7(7) . . ? C46 C47 H47A 120.1 . . ? C48 C47 H47A 120.1 . . ? C43 C48 C47 120.2(6) . . ? C43 C48 H48A 119.9 . . ? C47 C48 H48A 119.9 . . ? C50 C49 C54 119.4(4) . . ? C50 C49 P1 116.6(3) . . ? C54 C49 P1 124.0(3) . . ? C49 C50 C51 120.5(4) . . ? C49 C50 H50A 119.7 . . ? C51 C50 H50A 119.7 . . ? C52 C51 C50 119.0(5) . . ? C52 C51 H51A 120.5 . . ? C50 C51 H51A 120.5 . . ? C53 C52 C51 121.5(5) . . ? C53 C52 H52A 119.2 . . ? C51 C52 H52A 119.2 . . ? C52 C53 C54 120.2(5) . . ? C52 C53 H53A 119.9 . . ? C54 C53 H53A 119.9 . . ? C49 C54 C53 119.3(5) . . ? C49 C54 H54A 120.4 . . ? C53 C54 H54A 120.4 . . ? C56 C55 C60 117.6(4) . . ? C56 C55 P1 123.3(3) . . ? C60 C55 P1 119.1(3) . . ? C57 C56 C55 121.5(4) . . ? C57 C56 H56A 119.2 . . ? C55 C56 H56A 119.2 . . ? C58 C57 C56 119.4(5) . . ? C58 C57 H57A 120.3 . . ? C56 C57 H57A 120.3 . . ? C57 C58 C59 120.9(5) . . ? C57 C58 H58A 119.6 . . ? C59 C58 H58A 119.6 . . ? C60 C59 C58 120.4(5) . . ? C60 C59 H59A 119.8 . . ? C58 C59 H59A 119.8 . . ? C59 C60 C55 120.1(4) . . ? C59 C60 H60A 119.9 . . ? C55 C60 H60A 119.9 . . ? C62 C61 C66 119.8(4) . . ? C62 C61 P2 117.7(3) . . ? C66 C61 P2 122.5(3) . . ? C61 C62 C63 120.2(5) . . ? C61 C62 H62A 119.9 . . ? C63 C62 H62A 119.9 . . ? C64 C63 C62 119.4(5) . . ? C64 C63 H63A 120.3 . . ? C62 C63 H63A 120.3 . . ? C65 C64 C63 121.2(5) . . ? C65 C64 H64A 119.4 . . ? C63 C64 H64A 119.4 . . ? C64 C65 C66 119.6(5) . . ? C64 C65 H65A 120.2 . . ? C66 C65 H65A 120.2 . . ? C61 C66 C65 119.7(5) . . ? C61 C66 H66A 120.1 . . ? C65 C66 H66A 120.1 . . ? C68 C67 C72 119.7(4) . . ? C68 C67 P2 118.7(4) . . ? C72 C67 P2 121.6(4) . . ? C67 C68 C69 120.1(5) . . ? C67 C68 H68A 119.9 . . ? C69 C68 H68A 119.9 . . ? C70 C69 C68 119.7(6) . . ? C70 C69 H69A 120.1 . . ? C68 C69 H69A 120.1 . . ? C71 C70 C69 120.3(5) . . ? C71 C70 H70A 119.9 . . ? C69 C70 H70A 119.9 . . ? C70 C71 C72 119.8(6) . . ? C70 C71 H71A 120.1 . . ? C72 C71 H71A 120.1 . . ? C67 C72 C71 120.3(6) . . ? C67 C72 H72A 119.9 . . ? C71 C72 H72A 119.9 . . ? C74 C73 C78 118.4(5) . . ? C74 C73 P2 123.9(4) . . ? C78 C73 P2 117.7(3) . . ? C75 C74 C73 119.9(6) . . ? C75 C74 H74A 120.0 . . ? C73 C74 H74A 120.0 . . ? C76 C75 C74 121.5(6) . . ? C76 C75 H75A 119.3 . . ? C74 C75 H75A 119.3 . . ? C75 C76 C77 119.8(6) . . ? C75 C76 H76A 120.1 . . ? C77 C76 H76A 120.1 . . ? C76 C77 C78 119.7(6) . . ? C76 C77 H77A 120.1 . . ? C78 C77 H77A 120.1 . . ? C73 C78 C77 120.6(5) . . ? C73 C78 H78A 119.7 . . ? C77 C78 H78A 119.7 . . ? 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 O4 Lu1 O1 C5 138.3(4) . . . . ? O2 Lu1 O1 C5 -21.3(4) . . . . ? O7 Lu1 O1 C5 -130.4(4) . . . . ? O8 Lu1 O1 C5 50.1(4) . . . . ? O6 Lu1 O1 C5 -174.8(3) . . . . ? O5 Lu1 O1 C5 -70.5(4) . . . . ? O3 Lu1 O1 C5 59.8(4) . . . . ? O4 Lu1 O2 C1 -12.0(4) . . . . ? O7 Lu1 O2 C1 88.9(3) . . . . ? O8 Lu1 O2 C1 -121.1(3) . . . . ? O6 Lu1 O2 C1 171.5(3) . . . . ? O5 Lu1 O2 C1 160.7(3) . . . . ? O3 Lu1 O2 C1 -51.5(3) . . . . ? O1 Lu1 O2 C1 22.4(3) . . . . ? O4 Lu1 O3 C19 -13.2(4) . . . . ? O2 Lu1 O3 C19 143.5(4) . . . . ? O7 Lu1 O3 C19 51.9(4) . . . . ? O8 Lu1 O3 C19 -118.9(4) . . . . ? O6 Lu1 O3 C19 -67.5(4) . . . . ? O5 Lu1 O3 C19 -172.8(3) . . . . ? O1 Lu1 O3 C19 67.5(4) . . . . ? O2 Lu1 O4 C15 -23.7(4) . . . . ? O7 Lu1 O4 C15 -129.3(3) . . . . ? O8 Lu1 O4 C15 83.3(3) . . . . ? O6 Lu1 O4 C15 154.2(3) . . . . ? O5 Lu1 O4 C15 168.9(3) . . . . ? O3 Lu1 O4 C15 16.1(3) . . . . ? O1 Lu1 O4 C15 -57.3(3) . . . . ? O4 Lu1 O5 C33 -6.0(5) . . . . ? O2 Lu1 O5 C33 -178.0(4) . . . . ? O7 Lu1 O5 C33 -70.4(4) . . . . ? O8 Lu1 O5 C33 85.5(4) . . . . ? O6 Lu1 O5 C33 8.7(4) . . . . ? O3 Lu1 O5 C33 136.4(3) . . . . ? O1 Lu1 O5 C33 -127.7(4) . . . . ? O4 Lu1 O6 C29 161.7(3) . . . . ? O2 Lu1 O6 C29 -20.5(4) . . . . ? O7 Lu1 O6 C29 70.6(3) . . . . ? O8 Lu1 O6 C29 -93.5(3) . . . . ? O5 Lu1 O6 C29 -9.9(3) . . . . ? O3 Lu1 O6 C29 -143.4(3) . . . . ? O1 Lu1 O6 C29 113.8(3) . . . . ? C55 P1 O7 Lu1 -8.9(8) . . . . ? C43 P1 O7 Lu1 111.2(8) . . . . ? C49 P1 O7 Lu1 -127.1(7) . . . . ? O4 Lu1 O7 P1 141.1(8) . . . . ? O2 Lu1 O7 P1 -2.7(8) . . . . ? O8 Lu1 O7 P1 -116.3(7) . . . . ? O6 Lu1 O7 P1 -145.2(8) . . . . ? O5 Lu1 O7 P1 -68.7(8) . . . . ? O3 Lu1 O7 P1 79.9(8) . . . . ? O1 Lu1 O7 P1 64.3(8) . . . . ? C61 P2 O8 Lu1 88.7(4) . . . . ? C67 P2 O8 Lu1 -154.0(3) . . . . ? C73 P2 O8 Lu1 -30.8(4) . . . . ? O4 Lu1 O8 P2 10.0(4) . . . . ? O2 Lu1 O8 P2 155.0(3) . . . . ? O7 Lu1 O8 P2 -89.0(4) . . . . ? O6 Lu1 O8 P2 -59.8(3) . . . . ? O5 Lu1 O8 P2 -136.0(4) . . . . ? O3 Lu1 O8 P2 80.5(4) . . . . ? O1 Lu1 O8 P2 90.2(4) . . . . ? C1 N1 N2 C3 -1.3(4) . . . . ? C9 N1 N2 C3 178.3(4) . . . . ? C15 N3 N4 C17 -0.6(5) . . . . ? C23 N3 N4 C17 176.6(4) . . . . ? C29 N5 N6 C31 -0.9(4) . . . . ? C37 N5 N6 C31 -175.6(3) . . . . ? Lu1 O2 C1 N1 161.8(3) . . . . ? Lu1 O2 C1 C2 -19.9(6) . . . . ? N2 N1 C1 O2 179.8(3) . . . . ? C9 N1 C1 O2 0.3(6) . . . . ? N2 N1 C1 C2 1.2(4) . . . . ? C9 N1 C1 C2 -178.4(4) . . . . ? O2 C1 C2 C5 0.1(6) . . . . ? N1 C1 C2 C5 178.6(3) . . . . ? O2 C1 C2 C3 -179.1(4) . . . . ? N1 C1 C2 C3 -0.6(4) . . . . ? N1 N2 C3 C2 0.9(5) . . . . ? N1 N2 C3 C4 177.5(4) . . . . ? C1 C2 C3 N2 -0.2(5) . . . . ? C5 C2 C3 N2 -179.2(4) . . . . ? C1 C2 C3 C4 -176.3(4) . . . . ? C5 C2 C3 C4 4.7(8) . . . . ? Lu1 O1 C5 C2 14.5(6) . . . . ? Lu1 O1 C5 C6 -168.2(3) . . . . ? C1 C2 C5 O1 1.9(6) . . . . ? C3 C2 C5 O1 -179.2(4) . . . . ? C1 C2 C5 C6 -175.3(4) . . . . ? C3 C2 C5 C6 3.6(7) . . . . ? O1 C5 C6 C7 32.7(5) . . . . ? C2 C5 C6 C7 -150.0(4) . . . . ? O1 C5 C6 C8 -91.9(5) . . . . ? C2 C5 C6 C8 85.4(5) . . . . ? C1 N1 C9 C10 164.5(4) . . . . ? N2 N1 C9 C10 -15.0(6) . . . . ? C1 N1 C9 C14 -17.4(6) . . . . ? N2 N1 C9 C14 163.0(4) . . . . ? C14 C9 C10 C11 -0.9(7) . . . . ? N1 C9 C10 C11 177.2(4) . . . . ? C9 C10 C11 C12 0.7(8) . . . . ? C10 C11 C12 C13 -0.3(8) . . . . ? C11 C12 C13 C14 0.1(9) . . . . ? C10 C9 C14 C13 0.7(7) . . . . ? N1 C9 C14 C13 -177.4(5) . . . . ? C12 C13 C14 C9 -0.3(8) . . . . ? Lu1 O4 C15 N3 168.9(3) . . . . ? Lu1 O4 C15 C16 -15.9(6) . . . . ? N4 N3 C15 O4 176.6(4) . . . . ? C23 N3 C15 O4 -0.5(6) . . . . ? N4 N3 C15 C16 0.3(4) . . . . ? C23 N3 C15 C16 -176.7(4) . . . . ? O4 C15 C16 C19 1.7(7) . . . . ? N3 C15 C16 C19 177.5(4) . . . . ? O4 C15 C16 C17 -175.7(4) . . . . ? N3 C15 C16 C17 0.1(4) . . . . ? N3 N4 C17 C16 0.7(5) . . . . ? N3 N4 C17 C18 177.2(4) . . . . ? C19 C16 C17 N4 -177.5(4) . . . . ? C15 C16 C17 N4 -0.5(5) . . . . ? C19 C16 C17 C18 6.6(9) . . . . ? C15 C16 C17 C18 -176.4(5) . . . . ? Lu1 O3 C19 C16 7.2(6) . . . . ? Lu1 O3 C19 C20 -171.7(3) . . . . ? C15 C16 C19 O3 2.7(6) . . . . ? C17 C16 C19 O3 179.2(4) . . . . ? C15 C16 C19 C20 -178.5(4) . . . . ? C17 C16 C19 C20 -2.0(7) . . . . ? O3 C19 C20 C21 84.8(5) . . . . ? C16 C19 C20 C21 -94.1(5) . . . . ? O3 C19 C20 C22 -38.6(5) . . . . ? C16 C19 C20 C22 142.5(5) . . . . ? C15 N3 C23 C28 -37.2(6) . . . . ? N4 N3 C23 C28 145.9(4) . . . . ? C15 N3 C23 C24 142.6(4) . . . . ? N4 N3 C23 C24 -34.2(5) . . . . ? C28 C23 C24 C25 -0.1(6) . . . . ? N3 C23 C24 C25 -179.9(4) . . . . ? C23 C24 C25 C26 0.0(7) . . . . ? C24 C25 C26 C27 0.9(8) . . . . ? C25 C26 C27 C28 -1.8(8) . . . . ? C26 C27 C28 C23 1.7(7) . . . . ? C24 C23 C28 C27 -0.8(6) . . . . ? N3 C23 C28 C27 179.1(4) . . . . ? Lu1 O6 C29 N5 -173.7(2) . . . . ? Lu1 O6 C29 C30 8.2(6) . . . . ? C37 N5 C29 O6 -3.9(6) . . . . ? N6 N5 C29 O6 -178.0(3) . . . . ? C37 N5 C29 C30 174.6(3) . . . . ? N6 N5 C29 C30 0.4(4) . . . . ? O6 C29 C30 C33 1.8(6) . . . . ? N5 C29 C30 C33 -176.5(3) . . . . ? O6 C29 C30 C31 178.4(4) . . . . ? N5 C29 C30 C31 0.1(4) . . . . ? N5 N6 C31 C30 0.9(4) . . . . ? N5 N6 C31 C32 -178.1(4) . . . . ? C33 C30 C31 N6 175.4(4) . . . . ? C29 C30 C31 N6 -0.7(4) . . . . ? C33 C30 C31 C32 -5.7(8) . . . . ? C29 C30 C31 C32 178.2(4) . . . . ? Lu1 O5 C33 C30 -3.8(6) . . . . ? Lu1 O5 C33 C34 178.3(2) . . . . ? C29 C30 C33 O5 -4.3(5) . . . . ? C31 C30 C33 O5 -179.8(4) . . . . ? C29 C30 C33 C34 173.4(3) . . . . ? C31 C30 C33 C34 -2.1(6) . . . . ? O5 C33 C34 C35 77.1(5) . . . . ? C30 C33 C34 C35 -100.7(5) . . . . ? O5 C33 C34 C36 -45.2(5) . . . . ? C30 C33 C34 C36 136.9(4) . . . . ? C29 N5 C37 C38 -158.1(4) . . . . ? N6 N5 C37 C38 15.6(5) . . . . ? C29 N5 C37 C42 23.3(5) . . . . ? N6 N5 C37 C42 -163.0(3) . . . . ? C42 C37 C38 C39 -0.6(6) . . . . ? N5 C37 C38 C39 -179.2(3) . . . . ? C37 C38 C39 C40 -1.0(7) . . . . ? C38 C39 C40 C41 1.8(7) . . . . ? C39 C40 C41 C42 -1.1(7) . . . . ? C40 C41 C42 C37 -0.5(6) . . . . ? C38 C37 C42 C41 1.4(6) . . . . ? N5 C37 C42 C41 179.9(3) . . . . ? O7 P1 C43 C44 56.1(3) . . . . ? C55 P1 C43 C44 178.4(3) . . . . ? C49 P1 C43 C44 -67.3(4) . . . . ? O7 P1 C43 C48 -119.7(3) . . . . ? C55 P1 C43 C48 2.5(4) . . . . ? C49 P1 C43 C48 116.9(3) . . . . ? C48 C43 C44 C45 -0.6(6) . . . . ? P1 C43 C44 C45 -176.5(3) . . . . ? C43 C44 C45 C46 1.7(8) . . . . ? C44 C45 C46 C47 -1.7(9) . . . . ? C45 C46 C47 C48 0.4(9) . . . . ? C44 C43 C48 C47 -0.6(6) . . . . ? P1 C43 C48 C47 175.2(3) . . . . ? C46 C47 C48 C43 0.7(8) . . . . ? O7 P1 C49 C50 47.5(4) . . . . ? C55 P1 C49 C50 -73.6(4) . . . . ? C43 P1 C49 C50 171.2(4) . . . . ? O7 P1 C49 C54 -132.9(4) . . . . ? C55 P1 C49 C54 106.1(4) . . . . ? C43 P1 C49 C54 -9.1(5) . . . . ? C54 C49 C50 C51 -2.0(7) . . . . ? P1 C49 C50 C51 177.6(4) . . . . ? C49 C50 C51 C52 2.8(8) . . . . ? C50 C51 C52 C53 -2.0(10) . . . . ? C51 C52 C53 C54 0.4(11) . . . . ? C50 C49 C54 C53 0.4(8) . . . . ? P1 C49 C54 C53 -179.2(5) . . . . ? C52 C53 C54 C49 0.4(10) . . . . ? O7 P1 C55 C56 -155.2(3) . . . . ? C43 P1 C55 C56 82.0(4) . . . . ? C49 P1 C55 C56 -33.8(4) . . . . ? O7 P1 C55 C60 25.0(4) . . . . ? C43 P1 C55 C60 -97.8(3) . . . . ? C49 P1 C55 C60 146.4(3) . . . . ? C60 C55 C56 C57 -0.1(7) . . . . ? P1 C55 C56 C57 -179.9(4) . . . . ? C55 C56 C57 C58 -0.1(8) . . . . ? C56 C57 C58 C59 1.1(8) . . . . ? C57 C58 C59 C60 -1.9(8) . . . . ? C58 C59 C60 C55 1.7(7) . . . . ? C56 C55 C60 C59 -0.7(6) . . . . ? P1 C55 C60 C59 179.1(4) . . . . ? O8 P2 C61 C62 34.7(4) . . . . ? C67 P2 C61 C62 -84.2(3) . . . . ? C73 P2 C61 C62 159.6(3) . . . . ? O8 P2 C61 C66 -145.7(3) . . . . ? C67 P2 C61 C66 95.3(4) . . . . ? C73 P2 C61 C66 -20.9(4) . . . . ? C66 C61 C62 C63 2.3(6) . . . . ? P2 C61 C62 C63 -178.1(3) . . . . ? C61 C62 C63 C64 -1.7(7) . . . . ? C62 C63 C64 C65 -0.3(8) . . . . ? C63 C64 C65 C66 1.7(8) . . . . ? C62 C61 C66 C65 -0.9(6) . . . . ? P2 C61 C66 C65 179.5(3) . . . . ? C64 C65 C66 C61 -1.1(7) . . . . ? O8 P2 C67 C68 15.0(5) . . . . ? C61 P2 C67 C68 136.4(4) . . . . ? C73 P2 C67 C68 -110.8(5) . . . . ? O8 P2 C67 C72 -162.1(5) . . . . ? C61 P2 C67 C72 -40.8(5) . . . . ? C73 P2 C67 C72 72.0(5) . . . . ? C72 C67 C68 C69 -0.2(9) . . . . ? P2 C67 C68 C69 -177.4(5) . . . . ? C67 C68 C69 C70 -0.7(10) . . . . ? C68 C69 C70 C71 2.9(13) . . . . ? C69 C70 C71 C72 -4.2(14) . . . . ? C68 C67 C72 C71 -1.1(10) . . . . ? P2 C67 C72 C71 176.0(6) . . . . ? C70 C71 C72 C67 3.3(13) . . . . ? O8 P2 C73 C74 -126.5(4) . . . . ? C61 P2 C73 C74 109.8(4) . . . . ? C67 P2 C73 C74 -3.9(5) . . . . ? O8 P2 C73 C78 56.4(4) . . . . ? C61 P2 C73 C78 -67.4(4) . . . . ? C67 P2 C73 C78 179.0(4) . . . . ? C78 C73 C74 C75 0.0(8) . . . . ? P2 C73 C74 C75 -177.1(5) . . . . ? C73 C74 C75 C76 -1.1(10) . . . . ? C74 C75 C76 C77 1.3(11) . . . . ? C75 C76 C77 C78 -0.4(9) . . . . ? C74 C73 C78 C77 0.9(7) . . . . ? P2 C73 C78 C77 178.2(4) . . . . ? C76 C77 C78 C73 -0.7(8) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 0.863 _refine_diff_density_min -0.630 _refine_diff_density_rms 0.121