# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Claude Piguet' _publ_contact_author_email CLAUDE.PIGUET@CHIAM.UNIGE.CH _publ_section_title ; Towards inert and preorganized d-block-containing receptors for trivalent lanthanides: The synthesis and characterization of triple-helical monometallic OsII and bimetallic OsII-LnIII complexes ; loop_ _publ_author_name C.Piguet G.Bernardinelli G.Canard N.Dupont A.Hauser T.Riis-Johannessen data_cr28007m _database_code_depnum_ccdc_archive 'CCDC 664400' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; (C42 H39 N9 Os), (F6 P)2 ; _chemical_formula_sum 'C42 H39 F12 N9 Os P2' _chemical_formula_weight 1149.96 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' F F 0.0171 0.0103 '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' Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 43.243(9) _cell_length_b 10.705(2) _cell_length_c 20.753(4) _cell_angle_alpha 90.00 _cell_angle_beta 117.24(3) _cell_angle_gamma 90.00 _cell_volume 8541(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5672 _cell_measurement_theta_min 4.415 _cell_measurement_theta_max 47.257 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.075 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4544 _exptl_absorpt_coefficient_mu 3.159 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.852487 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'frames each covering 0.3\% in\w' _diffrn_detector_area_resol_mean 8.5 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46976 _diffrn_reflns_av_R_equivalents 0.0915 _diffrn_reflns_av_sigmaI/netI 0.0954 _diffrn_reflns_limit_h_min -53 _diffrn_reflns_limit_h_max 56 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 27.48 _reflns_number_total 9795 _reflns_number_gt 7090 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2001)' _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_reduction 'SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXTL (Bruker, 2001)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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. A large residual peak (5 eAng-1) is present in the Fourier difference map. At only ca. 0.9 Ang from the Os centre, however, this peak does not represent a chemically significant feature. It is likely an artefact from the absortion anisotropy caused by the severe plate-like shape of the crystal. ; _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^)+(0.0401P)^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 9795 _refine_ls_number_parameters 601 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0819 _refine_ls_R_factor_gt 0.0535 _refine_ls_wR_factor_ref 0.1099 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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 Os1 Os 0.126307(6) 0.53369(2) 0.082206(15) 0.02028(8) Uani 1 1 d . . . N1A N 0.02764(13) 0.6484(5) 0.0465(3) 0.0246(13) Uani 1 1 d . . . N2A N 0.07978(13) 0.5561(4) 0.0869(3) 0.0211(12) Uani 1 1 d . . . N3A N 0.10396(13) 0.6852(5) 0.0146(3) 0.0226(12) Uani 1 1 d . . . C1A C 0.02880(16) 0.5548(5) 0.0935(4) 0.0229(14) Uani 1 1 d . . . C2A C 0.00439(17) 0.5130(6) 0.1147(4) 0.0306(16) Uani 1 1 d . . . H4 H -0.0173 0.5510 0.0976 0.037 Uiso 1 1 calc R . . C3A C 0.01335(18) 0.4142(6) 0.1614(4) 0.0328(17) Uani 1 1 d . . . H17 H -0.0026 0.3839 0.1760 0.039 Uiso 1 1 calc R . . C4A C 0.04625(18) 0.3571(6) 0.1880(4) 0.0311(17) Uani 1 1 d . . . H30 H 0.0515 0.2898 0.2196 0.037 Uiso 1 1 calc R . . C5A C 0.07070(16) 0.3987(6) 0.1683(4) 0.0267(15) Uani 1 1 d . . . H16 H 0.0927 0.3625 0.1874 0.032 Uiso 1 1 calc R . . C6A C 0.06157(16) 0.4971(5) 0.1187(4) 0.0218(15) Uani 1 1 d . . . C7A C 0.05858(15) 0.6441(5) 0.0436(4) 0.0213(14) Uani 1 1 d . . . C8A C 0.07064(15) 0.7175(5) 0.0007(4) 0.0204(14) Uani 1 1 d . . . C9A C 0.05158(17) 0.8055(6) -0.0525(4) 0.0288(16) Uani 1 1 d . . . H29 H 0.0290 0.8252 -0.0616 0.035 Uiso 1 1 calc R . . C10A C 0.06598(17) 0.8624(6) -0.0909(4) 0.0318(17) Uani 1 1 d . . . H13 H 0.0530 0.9185 -0.1276 0.038 Uiso 1 1 calc R . . C11A C 0.10057(17) 0.8355(6) -0.0747(4) 0.0276(15) Uani 1 1 d . . . C12A C 0.11789(16) 0.7478(6) -0.0220(4) 0.0249(15) Uani 1 1 d . . . H18 H 0.1409 0.7304 -0.0109 0.030 Uiso 1 1 calc R . . C13A C -0.00132(16) 0.7351(6) 0.0106(4) 0.0298(16) Uani 1 1 d . . . H25A H 0.0074 0.8191 0.0173 0.045 Uiso 1 1 calc R . . H25B H -0.0171 0.7268 0.0310 0.045 Uiso 1 1 calc R . . H25C H -0.0133 0.7165 -0.0403 0.045 Uiso 1 1 calc R . . C14A C 0.11858(19) 0.8989(7) -0.1139(4) 0.042(2) Uani 1 1 d . . . H28A H 0.1211 0.9864 -0.1025 0.063 Uiso 1 1 calc R . . H28B H 0.1049 0.8881 -0.1652 0.063 Uiso 1 1 calc R . . H28C H 0.1411 0.8622 -0.0986 0.063 Uiso 1 1 calc R . . N1B N 0.12912(15) 0.1637(5) 0.1431(4) 0.0317(14) Uani 1 1 d . . . N2B N 0.13967(13) 0.3671(5) 0.1387(3) 0.0244(13) Uani 1 1 d . . . N3B N 0.10165(13) 0.4021(5) 0.0014(3) 0.0248(13) Uani 1 1 d . . . C1B C 0.15028(18) 0.2002(6) 0.2121(4) 0.0285(16) Uani 1 1 d . . . C2B C 0.16312(19) 0.1373(7) 0.2768(5) 0.0382(19) Uani 1 1 d . . . H37 H 0.1583 0.0531 0.2787 0.046 Uiso 1 1 calc R . . C3B C 0.1833(2) 0.2029(8) 0.3382(5) 0.048(2) Uani 1 1 d . . . H41 H 0.1919 0.1627 0.3828 0.058 Uiso 1 1 calc R . . C4B C 0.19132(19) 0.3281(7) 0.3363(5) 0.041(2) Uani 1 1 d . . . H40 H 0.2056 0.3686 0.3794 0.049 Uiso 1 1 calc R . . C5B C 0.17861(18) 0.3947(7) 0.2715(4) 0.0342(17) Uani 1 1 d . . . H26 H 0.1840 0.4784 0.2700 0.041 Uiso 1 1 calc R . . C6B C 0.15751(16) 0.3287(6) 0.2097(4) 0.0247(15) Uani 1 1 d . . . C7B C 0.12300(16) 0.2660(6) 0.0991(4) 0.0255(16) Uani 1 1 d . . . C8B C 0.10246(17) 0.2804(6) 0.0218(4) 0.0275(16) Uani 1 1 d . . . C9B C 0.08673(17) 0.1880(6) -0.0281(4) 0.0345(18) Uani 1 1 d . . . H22 H 0.0874 0.1060 -0.0126 0.041 Uiso 1 1 calc R . . C10B C 0.06967(18) 0.2155(6) -0.1021(4) 0.0349(18) Uani 1 1 d . . . H34 H 0.0586 0.1528 -0.1360 0.042 Uiso 1 1 calc R . . C11B C 0.06951(16) 0.3377(7) -0.1239(4) 0.0302(17) Uani 1 1 d . . . C12B C 0.08568(16) 0.4275(6) -0.0702(4) 0.0269(16) Uani 1 1 d . . . H38 H 0.0855 0.5099 -0.0846 0.032 Uiso 1 1 calc R . . C13B C 0.1167(2) 0.0337(6) 0.1210(4) 0.045(2) Uani 1 1 d . . . H39A H 0.1245 0.0044 0.0871 0.067 Uiso 1 1 calc R . . H39B H 0.0918 0.0320 0.0988 0.067 Uiso 1 1 calc R . . H39C H 0.1259 -0.0194 0.1630 0.067 Uiso 1 1 calc R . . C14B C 0.05216(19) 0.3732(7) -0.2012(4) 0.0409(19) Uani 1 1 d . . . H42A H 0.0498 0.3009 -0.2304 0.061 Uiso 1 1 calc R . . H42B H 0.0658 0.4353 -0.2100 0.061 Uiso 1 1 calc R . . H42C H 0.0295 0.4065 -0.2135 0.061 Uiso 1 1 calc R . . N1C N 0.20897(13) 0.7419(5) 0.2318(3) 0.0236(12) Uani 1 1 d . . . N2C N 0.15747(13) 0.6509(4) 0.1655(3) 0.0207(12) Uani 1 1 d . . . N3C N 0.17194(13) 0.5344(5) 0.0743(3) 0.0253(12) Uani 1 1 d . . . C1C C 0.18880(17) 0.7682(6) 0.2649(4) 0.0249(15) Uani 1 1 d . . . C2C C 0.19564(18) 0.8315(6) 0.3286(4) 0.0275(16) Uani 1 1 d . . . H35 H 0.2174 0.8662 0.3576 0.033 Uiso 1 1 calc R . . C3C C 0.16861(19) 0.8405(6) 0.3471(4) 0.0334(17) Uani 1 1 d . . . H23 H 0.1723 0.8832 0.3890 0.040 Uiso 1 1 calc R . . C4C C 0.1361(2) 0.7872(6) 0.3043(4) 0.0359(18) Uani 1 1 d . . . H33 H 0.1186 0.7957 0.3183 0.043 Uiso 1 1 calc R . . C5C C 0.12932(17) 0.7219(6) 0.2416(4) 0.0277(16) Uani 1 1 d . . . H20 H 0.1076 0.6863 0.2133 0.033 Uiso 1 1 calc R . . C6C C 0.15613(17) 0.7116(6) 0.2225(4) 0.0247(15) Uani 1 1 d . . . C7C C 0.18960(16) 0.6726(5) 0.1721(4) 0.0228(15) Uani 1 1 d . . . C8C C 0.19869(16) 0.6141(6) 0.1211(4) 0.0239(15) Uani 1 1 d . . . C9C C 0.22817(17) 0.6275(6) 0.1131(4) 0.0311(17) Uani 1 1 d . . . H6 H 0.2453 0.6827 0.1431 0.037 Uiso 1 1 calc R . . C10C C 0.23302(18) 0.5616(6) 0.0620(4) 0.0327(17) Uani 1 1 d . . . H27 H 0.2531 0.5736 0.0568 0.039 Uiso 1 1 calc R . . C11C C 0.20761(16) 0.4754(6) 0.0171(4) 0.0271(15) Uani 1 1 d . . . C12C C 0.17793(16) 0.4662(6) 0.0266(4) 0.0262(14) Uani 1 1 d . . . H10 H 0.1610 0.4089 -0.0020 0.031 Uiso 1 1 calc R . . C13C C 0.24483(16) 0.7861(6) 0.2569(4) 0.0330(17) Uani 1 1 d . . . H36A H 0.2594 0.7171 0.2587 0.049 Uiso 1 1 calc R . . H36B H 0.2532 0.8218 0.3044 0.049 Uiso 1 1 calc R . . H36C H 0.2453 0.8482 0.2240 0.049 Uiso 1 1 calc R . . C14C C 0.21193(18) 0.3934(7) -0.0362(4) 0.0371(18) Uani 1 1 d . . . H31A H 0.2157 0.3089 -0.0188 0.056 Uiso 1 1 calc R . . H31B H 0.2315 0.4212 -0.0423 0.056 Uiso 1 1 calc R . . H31C H 0.1913 0.3971 -0.0819 0.056 Uiso 1 1 calc R . . P1D P 0.20136(5) 0.03806(19) 0.07856(10) 0.0310(4) Uani 1 1 d . . . F1D F 0.24005(12) -0.0037(5) 0.1287(3) 0.0758(18) Uani 1 1 d . . . F2D F 0.18781(15) -0.0975(4) 0.0780(3) 0.0762(17) Uani 1 1 d . . . F3D F 0.19732(12) 0.0663(5) 0.1490(3) 0.0612(14) Uani 1 1 d . . . F4D F 0.16274(12) 0.0817(5) 0.0277(3) 0.0785(17) Uani 1 1 d . . . F5D F 0.21582(17) 0.1739(5) 0.0787(3) 0.0877(19) Uani 1 1 d . . . F6D F 0.20580(12) 0.0088(4) 0.0076(2) 0.0561(13) Uani 1 1 d . . . P1E P 0.03790(5) 0.97626(18) 0.17351(11) 0.0321(4) Uani 1 1 d . . . F1E F 0.05752(11) 0.8690(4) 0.1527(3) 0.0518(13) Uani 1 1 d . . . F2E F 0.02303(13) 1.0280(4) 0.0933(3) 0.0617(14) Uani 1 1 d . . . F3E F 0.07145(12) 1.0650(4) 0.1983(3) 0.0524(13) Uani 1 1 d . . . F4E F 0.05382(14) 0.9257(4) 0.2543(3) 0.0652(15) Uani 1 1 d . . . F5E F 0.00538(12) 0.8873(5) 0.1499(3) 0.0658(15) Uani 1 1 d . . . F6E F 0.01805(11) 1.0837(4) 0.1932(3) 0.0494(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Os1 0.01096(12) 0.01700(12) 0.03377(15) 0.00321(13) 0.01101(10) 0.00096(11) N1A 0.014(3) 0.020(3) 0.040(4) -0.002(2) 0.013(3) 0.000(2) N2A 0.015(3) 0.019(3) 0.030(3) 0.002(2) 0.011(2) -0.002(2) N3A 0.017(3) 0.017(3) 0.031(3) -0.004(2) 0.008(3) -0.005(2) C1A 0.015(3) 0.022(3) 0.032(4) -0.003(3) 0.010(3) -0.001(3) C2A 0.020(3) 0.039(4) 0.034(4) -0.006(3) 0.014(3) -0.001(3) C3A 0.028(4) 0.034(4) 0.046(5) -0.007(3) 0.025(4) -0.010(3) C4A 0.038(4) 0.021(4) 0.040(5) 0.002(3) 0.022(4) -0.002(3) C5A 0.019(3) 0.024(3) 0.044(5) -0.002(3) 0.019(3) -0.001(3) C6A 0.013(3) 0.018(3) 0.033(4) -0.003(2) 0.010(3) -0.001(2) C7A 0.012(3) 0.019(3) 0.031(4) -0.005(3) 0.008(3) -0.001(2) C8A 0.012(3) 0.016(3) 0.034(4) -0.006(3) 0.010(3) -0.003(2) C9A 0.018(3) 0.021(3) 0.043(5) 0.000(3) 0.011(3) 0.000(3) C10A 0.022(4) 0.024(4) 0.041(5) 0.005(3) 0.007(3) 0.003(3) C11A 0.022(4) 0.026(4) 0.032(4) 0.003(3) 0.010(3) -0.004(3) C12A 0.014(3) 0.025(3) 0.034(4) -0.001(3) 0.010(3) -0.004(3) C13A 0.016(3) 0.036(4) 0.034(4) 0.000(3) 0.009(3) 0.006(3) C14A 0.028(4) 0.050(5) 0.048(5) 0.023(4) 0.019(4) 0.011(4) N1B 0.028(3) 0.024(3) 0.057(4) 0.007(3) 0.031(3) 0.004(2) N2B 0.015(3) 0.023(3) 0.039(4) 0.006(3) 0.017(3) 0.005(2) N3B 0.010(3) 0.024(3) 0.043(4) 0.002(3) 0.015(3) 0.002(2) C1B 0.024(4) 0.028(4) 0.043(5) 0.008(3) 0.023(4) 0.007(3) C2B 0.031(4) 0.035(4) 0.056(6) 0.014(4) 0.027(4) 0.009(3) C3B 0.032(5) 0.062(6) 0.062(6) 0.037(5) 0.032(5) 0.018(4) C4B 0.026(4) 0.047(5) 0.051(5) 0.011(4) 0.018(4) 0.008(4) C5B 0.025(4) 0.038(4) 0.042(5) 0.015(4) 0.017(4) 0.011(3) C6B 0.015(3) 0.031(4) 0.036(4) 0.002(3) 0.018(3) 0.004(3) C7B 0.021(4) 0.021(3) 0.045(5) -0.007(3) 0.024(3) -0.001(3) C8B 0.018(3) 0.027(4) 0.046(5) -0.002(3) 0.022(4) 0.002(3) C9B 0.021(4) 0.027(4) 0.062(6) -0.008(4) 0.025(4) -0.006(3) C10B 0.030(4) 0.029(4) 0.054(5) -0.012(4) 0.026(4) -0.008(3) C11B 0.014(3) 0.041(4) 0.039(5) -0.010(3) 0.015(3) -0.002(3) C12B 0.014(3) 0.029(4) 0.041(5) -0.003(3) 0.015(3) 0.000(3) C13B 0.058(5) 0.022(4) 0.072(6) 0.007(4) 0.044(5) -0.005(4) C14B 0.033(4) 0.042(5) 0.044(5) -0.011(4) 0.015(4) 0.001(4) N1C 0.018(3) 0.021(3) 0.031(3) 0.006(2) 0.010(3) 0.000(2) N2C 0.013(3) 0.022(3) 0.024(3) 0.007(2) 0.006(2) 0.007(2) N3C 0.021(3) 0.021(3) 0.035(3) 0.003(3) 0.014(3) -0.001(2) C1C 0.024(4) 0.018(3) 0.032(4) 0.005(3) 0.013(3) 0.001(3) C2C 0.028(4) 0.018(3) 0.028(4) 0.001(3) 0.006(3) 0.001(3) C3C 0.045(5) 0.025(4) 0.034(4) 0.000(3) 0.021(4) 0.004(3) C4C 0.041(5) 0.024(4) 0.050(5) 0.003(3) 0.027(4) 0.003(3) C5C 0.021(4) 0.027(4) 0.036(4) 0.006(3) 0.014(3) 0.005(3) C6C 0.026(4) 0.016(3) 0.029(4) 0.012(3) 0.011(3) 0.006(3) C7C 0.016(3) 0.017(3) 0.031(4) 0.009(3) 0.007(3) 0.001(3) C8C 0.019(3) 0.021(3) 0.031(4) 0.004(3) 0.011(3) 0.002(3) C9C 0.017(4) 0.038(4) 0.036(5) -0.002(3) 0.010(3) -0.003(3) C10C 0.023(4) 0.035(4) 0.048(5) 0.005(3) 0.022(4) 0.000(3) C11C 0.017(3) 0.027(3) 0.039(4) 0.002(3) 0.014(3) 0.003(3) C12C 0.015(3) 0.024(3) 0.040(4) 0.003(3) 0.014(3) 0.001(3) C13C 0.020(4) 0.039(4) 0.039(5) 0.000(3) 0.012(3) -0.007(3) C14C 0.023(4) 0.040(4) 0.053(5) -0.009(4) 0.021(4) -0.004(3) P1D 0.0239(9) 0.0319(10) 0.0397(11) 0.0012(9) 0.0168(8) -0.0002(9) F1D 0.032(3) 0.147(5) 0.050(3) 0.027(3) 0.020(2) 0.021(3) F2D 0.113(5) 0.042(3) 0.075(4) -0.004(3) 0.045(4) -0.026(3) F3D 0.045(3) 0.091(4) 0.060(3) -0.025(3) 0.034(3) -0.014(3) F4D 0.038(3) 0.127(5) 0.068(4) 0.013(3) 0.023(3) 0.036(3) F5D 0.127(5) 0.049(3) 0.089(5) -0.005(3) 0.051(4) -0.037(3) F6D 0.038(3) 0.094(4) 0.043(3) -0.007(2) 0.025(2) 0.002(2) P1E 0.0260(10) 0.0300(10) 0.0389(11) 0.0046(9) 0.0137(9) 0.0008(8) F1E 0.043(3) 0.027(2) 0.077(4) -0.003(2) 0.020(3) 0.009(2) F2E 0.070(4) 0.065(3) 0.048(3) 0.020(3) 0.025(3) 0.030(3) F3E 0.043(3) 0.043(3) 0.081(4) -0.016(2) 0.036(3) -0.013(2) F4E 0.081(4) 0.061(3) 0.051(3) 0.015(2) 0.027(3) 0.000(3) F5E 0.049(3) 0.068(3) 0.086(4) -0.023(3) 0.035(3) -0.031(3) F6E 0.037(3) 0.051(3) 0.065(3) -0.009(2) 0.027(2) 0.001(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 Os1 N3C 2.053(5) . ? Os1 N2C 2.061(5) . ? Os1 N2B 2.066(5) . ? Os1 N3A 2.072(5) . ? Os1 N2A 2.072(5) . ? Os1 N3B 2.073(6) . ? N1A C7A 1.367(7) . ? N1A C1A 1.384(8) . ? N1A C13A 1.460(7) . ? N2A C7A 1.335(7) . ? N2A C6A 1.390(8) . ? N3A C12A 1.343(8) . ? N3A C8A 1.378(7) . ? C1A C2A 1.389(9) . ? C1A C6A 1.409(8) . ? C2A C3A 1.366(9) . ? C3A C4A 1.408(9) . ? C4A C5A 1.370(8) . ? C5A C6A 1.398(9) . ? C7A C8A 1.452(8) . ? C8A C9A 1.397(9) . ? C9A C10A 1.360(9) . ? C10A C11A 1.404(9) . ? C11A C12A 1.375(9) . ? C11A C14A 1.519(9) . ? N1B C1B 1.358(9) . ? N1B C7B 1.373(8) . ? N1B C13B 1.486(8) . ? N2B C7B 1.351(8) . ? N2B C6B 1.376(8) . ? N3B C12B 1.349(8) . ? N3B C8B 1.365(8) . ? C1B C2B 1.372(10) . ? C1B C6B 1.417(8) . ? C2B C3B 1.365(11) . ? C3B C4B 1.390(10) . ? C4B C5B 1.392(10) . ? C5B C6B 1.380(10) . ? C7B C8B 1.443(10) . ? C8B C9B 1.367(9) . ? C9B C10B 1.397(10) . ? C10B C11B 1.384(9) . ? C11B C12B 1.393(9) . ? C11B C14B 1.475(10) . ? N1C C7C 1.355(8) . ? N1C C1C 1.364(8) . ? N1C C13C 1.470(7) . ? N2C C7C 1.352(7) . ? N2C C6C 1.374(8) . ? N3C C12C 1.348(8) . ? N3C C8C 1.407(8) . ? C1C C2C 1.392(9) . ? C1C C6C 1.413(9) . ? C2C C3C 1.390(9) . ? C3C C4C 1.395(10) . ? C4C C5C 1.386(9) . ? C5C C6C 1.390(9) . ? C7C C8C 1.432(9) . ? C8C C9C 1.366(9) . ? C9C C10C 1.367(9) . ? C10C C11C 1.410(9) . ? C11C C12C 1.388(8) . ? C11C C14C 1.490(9) . ? P1D F2D 1.563(5) . ? P1D F1D 1.577(5) . ? P1D F3D 1.579(5) . ? P1D F5D 1.582(5) . ? P1D F4D 1.583(5) . ? P1D F6D 1.602(5) . ? P1E F5E 1.579(5) . ? P1E F2E 1.584(5) . ? P1E F4E 1.587(5) . ? P1E F6E 1.596(4) . ? P1E F1E 1.600(4) . ? P1E F3E 1.609(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3C Os1 N2C 77.4(2) . . ? N3C Os1 N2B 91.1(2) . . ? N2C Os1 N2B 98.2(2) . . ? N3C Os1 N3A 96.3(2) . . ? N2C Os1 N3A 90.8(2) . . ? N2B Os1 N3A 169.3(2) . . ? N3C Os1 N2A 172.95(19) . . ? N2C Os1 N2A 99.6(2) . . ? N2B Os1 N2A 95.65(19) . . ? N3A Os1 N2A 77.26(19) . . ? N3C Os1 N3B 95.5(2) . . ? N2C Os1 N3B 171.57(19) . . ? N2B Os1 N3B 77.3(2) . . ? N3A Os1 N3B 94.4(2) . . ? N2A Os1 N3B 88.04(19) . . ? C7A N1A C1A 106.6(5) . . ? C7A N1A C13A 128.9(5) . . ? C1A N1A C13A 124.5(5) . . ? C7A N2A C6A 106.0(5) . . ? C7A N2A Os1 115.7(4) . . ? C6A N2A Os1 138.0(4) . . ? C12A N3A C8A 116.9(5) . . ? C12A N3A Os1 125.6(4) . . ? C8A N3A Os1 117.2(4) . . ? N1A C1A C2A 131.9(6) . . ? N1A C1A C6A 106.5(5) . . ? C2A C1A C6A 121.5(6) . . ? C3A C2A C1A 117.6(6) . . ? C2A C3A C4A 121.4(6) . . ? C5A C4A C3A 121.4(6) . . ? C4A C5A C6A 117.9(6) . . ? N2A C6A C5A 131.5(6) . . ? N2A C6A C1A 108.5(5) . . ? C5A C6A C1A 120.0(6) . . ? N2A C7A N1A 112.3(5) . . ? N2A C7A C8A 117.8(5) . . ? N1A C7A C8A 129.9(6) . . ? N3A C8A C9A 121.1(6) . . ? N3A C8A C7A 111.8(5) . . ? C9A C8A C7A 127.0(6) . . ? C10A C9A C8A 120.2(6) . . ? C9A C10A C11A 119.4(6) . . ? C12A C11A C10A 117.6(6) . . ? C12A C11A C14A 120.3(6) . . ? C10A C11A C14A 122.1(6) . . ? N3A C12A C11A 124.6(6) . . ? C1B N1B C7B 107.7(6) . . ? C1B N1B C13B 124.7(6) . . ? C7B N1B C13B 127.6(7) . . ? C7B N2B C6B 107.1(5) . . ? C7B N2B Os1 114.4(5) . . ? C6B N2B Os1 137.7(4) . . ? C12B N3B C8B 117.5(6) . . ? C12B N3B Os1 124.7(4) . . ? C8B N3B Os1 117.8(5) . . ? N1B C1B C2B 131.8(7) . . ? N1B C1B C6B 107.2(6) . . ? C2B C1B C6B 121.0(7) . . ? C3B C2B C1B 117.4(7) . . ? C2B C3B C4B 122.0(7) . . ? C3B C4B C5B 121.9(8) . . ? C6B C5B C4B 115.8(7) . . ? N2B C6B C5B 130.6(6) . . ? N2B C6B C1B 107.6(6) . . ? C5B C6B C1B 121.8(6) . . ? N2B C7B N1B 110.3(6) . . ? N2B C7B C8B 118.5(6) . . ? N1B C7B C8B 131.2(6) . . ? N3B C8B C9B 121.5(7) . . ? N3B C8B C7B 111.2(6) . . ? C9B C8B C7B 127.1(7) . . ? C8B C9B C10B 120.6(7) . . ? C11B C10B C9B 118.7(7) . . ? C10B C11B C12B 117.7(7) . . ? C10B C11B C14B 121.6(7) . . ? C12B C11B C14B 120.8(7) . . ? N3B C12B C11B 124.0(6) . . ? C7C N1C C1C 107.6(5) . . ? C7C N1C C13C 127.6(6) . . ? C1C N1C C13C 124.7(6) . . ? C7C N2C C6C 106.1(5) . . ? C7C N2C Os1 115.9(4) . . ? C6C N2C Os1 137.9(4) . . ? C12C N3C C8C 117.5(5) . . ? C12C N3C Os1 124.9(4) . . ? C8C N3C Os1 117.6(4) . . ? N1C C1C C2C 132.2(6) . . ? N1C C1C C6C 106.6(6) . . ? C2C C1C C6C 121.1(6) . . ? C3C C2C C1C 117.1(6) . . ? C2C C3C C4C 121.8(7) . . ? C5C C4C C3C 121.5(7) . . ? C4C C5C C6C 117.5(7) . . ? N2C C6C C5C 130.6(6) . . ? N2C C6C C1C 108.3(6) . . ? C5C C6C C1C 121.0(6) . . ? N2C C7C N1C 111.3(6) . . ? N2C C7C C8C 117.8(6) . . ? N1C C7C C8C 130.7(6) . . ? C9C C8C N3C 119.9(6) . . ? C9C C8C C7C 129.1(6) . . ? N3C C8C C7C 111.0(5) . . ? C8C C9C C10C 121.5(6) . . ? C9C C10C C11C 120.0(6) . . ? C12C C11C C10C 116.4(6) . . ? C12C C11C C14C 120.1(6) . . ? C10C C11C C14C 123.5(6) . . ? N3C C12C C11C 124.5(6) . . ? F2D P1D F1D 91.3(3) . . ? F2D P1D F3D 89.1(3) . . ? F1D P1D F3D 88.6(3) . . ? F2D P1D F5D 178.5(3) . . ? F1D P1D F5D 87.7(3) . . ? F3D P1D F5D 91.9(3) . . ? F2D P1D F4D 89.5(3) . . ? F1D P1D F4D 179.1(3) . . ? F3D P1D F4D 91.8(3) . . ? F5D P1D F4D 91.5(3) . . ? F2D P1D F6D 90.8(3) . . ? F1D P1D F6D 90.8(3) . . ? F3D P1D F6D 179.4(3) . . ? F5D P1D F6D 88.1(3) . . ? F4D P1D F6D 88.8(3) . . ? F5E P1E F2E 90.6(3) . . ? F5E P1E F4E 90.9(3) . . ? F2E P1E F4E 178.4(3) . . ? F5E P1E F6E 90.4(3) . . ? F2E P1E F6E 90.6(3) . . ? F4E P1E F6E 90.0(3) . . ? F5E P1E F1E 89.5(3) . . ? F2E P1E F1E 88.7(3) . . ? F4E P1E F1E 90.7(3) . . ? F6E P1E F1E 179.3(3) . . ? F5E P1E F3E 179.0(3) . . ? F2E P1E F3E 90.2(3) . . ? F4E P1E F3E 88.4(3) . . ? F6E P1E F3E 90.2(2) . . ? F1E P1E F3E 89.9(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 5.751 _refine_diff_density_min -2.174 _refine_diff_density_rms 0.160 data_RIMA _database_code_depnum_ccdc_archive 'CCDC 664401' _chemical_formula_moiety ; 2(C42 H39 N9 Os), 4(F6 P), 3(C2 H3 N) ; _chemical_formula_sum 'C90 H87 F24 N21 Os2 P4' _chemical_formula_weight 2423.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z _cell_length_a 12.9021(6) _cell_length_b 26.5183(15) _cell_length_c 14.0363(6) _cell_angle_alpha 90.00000 _cell_angle_beta 91.535(5) _cell_angle_gamma 90.00000 _cell_volume 4800.7(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_meas not_measured _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 4.15 _cell_measurement_theta_max 26.85 _cell_measurement_temperature 150 _exptl_crystal_F_000 2404 _exptl_absorpt_coefficient_mu 2.815 _exptl_crystal_description prism _exptl_crystal_size_max .304 _exptl_crystal_size_mid .24 _exptl_crystal_size_min .125 _exptl_crystal_colour yellow _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .4708 _exptl_absorpt_correction_T_max .7171 _diffrn_reflns_number 61559 _reflns_number_total 20649 _reflns_number_gt 17590 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _reflns_Friedel_coverage .973 _diffrn_reflns_theta_max 26.85 _diffrn_reflns_theta_full 26.85 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _diffrn_reflns_av_R_equivalents .029 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .029 _refine_ls_wR_factor_ref .031 _refine_ls_goodness_of_fit_ref 1.71(1) _refine_ls_number_reflns 17590 _refine_ls_number_parameters 1270 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.0002(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .0243 _refine_diff_density_max 1.457 _refine_diff_density_min -1.7 _refine_ls_extinction_method none _refine_ls_abs_structure_details Flack_xabs_refined _refine_ls_abs_structure_Flack -0.001(6) _refine_special_details ; Hydrogen treatment: CH3 hydrogen atoms : refined with restraints on bond lengths and bond angles and blocked in the last cycles. Definition of polar origin: y(Os1) = fixed as a hard constraint ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 P Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .09 .095 Os Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -1.816 7.605 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Os1 .290264(19) .60946 .33289(3) 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.022(4) 1.00000 Uani N3b .4486(4) .6132(3) .3152(5) .023(3) 1.00000 Uani C1b .3928(7) .5083(4) .5577(7) .024(5) 1.00000 Uani C2b .3790(7) .4772(4) .6350(8) .039(5) 1.00000 Uani C3b .2800(8) .4733(4) .6695(7) .039(5) 1.00000 Uani C4b .1952(7) .5005(4) .6264(8) .038(5) 1.00000 Uani C5b .2097(6) .5311(3) .5500(6) .025(4) 1.00000 Uani C6b .3097(6) .5351(4) .5128(7) .023(4) 1.00000 Uani C7b .4495(6) .5525(4) .4366(7) .025(4) 1.00000 Uani C8b .5089(6) .5800(3) .3661(7) .026(4) 1.00000 Uani C9b .6154(6) .5753(4) .3479(8) .038(5) 1.00000 Uani C10b .6595(6) .6072(5) .2820(7) .043(5) 1.00000 Uani C11b .5997(6) .6429(4) .2334(7) .032(5) 1.00000 Uani C12b .4938(6) .6440(4) .2525(7) .030(5) 1.00000 Uani C13b .5840(7) .4982(4) .5288(9) .042(6) 1.00000 Uani C14b .6447(7) .6781(4) .1631(8) .042(6) 1.00000 Uani N1c .1627(6) .4839(3) .1939(6) .028(4) 1.00000 Uani N2c .2667(5) .5457(3) .2488(6) .022(4) 1.00000 Uani N3c .1354(5) .5924(3) .3527(5) .024(4) 1.00000 Uani C1c .2575(7) .4784(4) .1497(7) .032(6) 1.00000 Uani C2c .2898(8) .4427(4) .0846(8) .040(6) 1.00000 Uani C3c .3905(8) .4478(5) .0547(8) .049(6) 1.00000 Uani C4c .4566(9) .4863(5) .0891(9) .051(7) 1.00000 Uani C5c .4248(7) .5215(4) .1543(8) .035(5) 1.00000 Uani C6c .3223(6) .5173(4) .1846(7) .029(5) 1.00000 Uani C7c .1730(6) .5243(3) .2541(6) .024(4) 1.00000 Uani C8c .0980(6) .5483(4) .3165(7) .026(4) 1.00000 Uani C9c .0022(6) .5294(3) .3426(6) .027(4) 1.00000 Uani C10c -.0594(6) .5568(4) .4010(7) .030(5) 1.00000 Uani C11c -.0267(6) .6042(4) .4350(7) .030(5) 1.00000 Uani C12c .0712(6) .6211(4) .4059(7) .023(4) 1.00000 Uani C13c .0697(7) .4538(4) .1714(8) .038(6) 1.00000 Uani C14c -.0924(7) .6373(4) .4968(9) .044(6) 1.00000 Uani Os2 .196624(19) .249938(16) .16562(3) .02194(15) 1.00000 Uani N1d .1452(7) .3464(3) -.0656(7) .040(5) 1.00000 Uani N2d .1336(6) .2980(3) .0642(6) .029(4) 1.00000 Uani N3d .3199(6) .2662(3) .0798(6) .031(4) 1.00000 Uani C1d .0463(9) .3510(4) -.0359(8) .044(6) 1.00000 Uani C2d -.0376(9) .3789(5) -.0700(8) .049(6) 1.00000 Uani C3d -.1284(9) .3783(5) -.0192(9) .055(7) 1.00000 Uani C4d -.1386(8) .3466(5) .0599(9) .051(7) 1.00000 Uani C5d -.0537(7) .3181(4) .0961(7) .038(5) 1.00000 Uani C6d .0369(7) .3204(4) .0469(8) .033(5) 1.00000 Uani C7d .1979(9) .3150(4) -.0016(8) .037(6) 1.00000 Uani C8d .3045(8) .2985(4) .0046(7) .037(5) 1.00000 Uani C9d .3849(9) .3124(5) -.0525(8) .050(6) 1.00000 Uani C10d .4846(9) .2937(5) -.0360(9) .055(7) 1.00000 Uani C11d .5022(8) .2597(5) .0393(10) .056(7) 1.00000 Uani C12d .4188(6) .2479(6) .0949(8) .039(5) 1.00000 Uani C13d .1901(10) .3718(5) -.1483(8) .053(7) 1.00000 Uani C14d .6088(9) .2386(6) .0608(12) .077(9) 1.00000 Uani N1e .2213(6) .0998(3) .0834(7) .034(5) 1.00000 Uani N2e .1853(5) .1826(3) .0932(6) .027(4) 1.00000 Uani N3e .2697(6) .2001(3) .2583(6) .027(4) 1.00000 Uani C1e .1698(6) .1129(5) -.0005(7) .031(5) 1.00000 Uani C2e .1396(8) .0869(4) -.0793(9) .040(6) 1.00000 Uani C3e .0888(7) .1127(6) -.1520(8) .044(6) 1.00000 Uani C4e .0664(7) .1636(5) -.1479(8) .040(6) 1.00000 Uani C5e .0966(7) .1910(4) -.0641(8) .034(5) 1.00000 Uani C6e .1482(7) .1657(4) .0057(8) .029(5) 1.00000 Uani C7e .2303(6) .1424(4) .1371(8) .029(5) 1.00000 Uani C8e .2756(7) .1501(4) .2313(9) .037(6) 1.00000 Uani C9e .3188(7) .1163(5) .2934(9) .044(6) 1.00000 Uani C10e .3572(8) .1296(4) .3859(10) .048(7) 1.00000 Uani C11e .3475(7) .1797(5) .4128(8) .040(6) 1.00000 Uani C12e .3051(6) .2130(4) .3495(8) .034(5) 1.00000 Uani C13e .2551(10) .0488(5) .1087(11) .058(8) 1.00000 Uani C14e .3798(8) .1969(5) .5103(8) .044(6) 1.00000 Uani N1f .1392(6) .3589(3) .3699(6) .030(4) 1.00000 Uani N2f .2054(6) .3103(3) .2559(6) .024(4) 1.00000 Uani N3f .0695(5) .2411(3) .2482(5) .022(4) 1.00000 Uani C1f .2361(7) .3784(4) .3497(7) .028(5) 1.00000 Uani C2f .2909(8) .4189(4) .3904(8) .041(6) 1.00000 Uani C3f .3906(8) .4265(4) .3553(9) .046(6) 1.00000 Uani C4f .4316(7) .3964(4) .2846(9) .047(6) 1.00000 Uani C5f .3766(7) .3558(4) .2449(7) .035(5) 1.00000 Uani C6f .2774(7) .3475(4) .2786(8) .033(5) 1.00000 Uani C7f .1245(6) .3177(3) .3141(6) .022(4) 1.00000 Uani C8f .0463(6) .2784(3) .3127(6) .024(4) 1.00000 Uani C9f -.0411(7) .2749(4) .3707(7) .037(5) 1.00000 Uani C10f -.1015(7) .2320(4) .3628(8) .039(5) 1.00000 Uani C11f -.0782(7) .1925(4) .3030(7) .035(5) 1.00000 Uani C12f .0069(6) .1999(4) .2451(7) .026(5) 1.00000 Uani C13f .0677(8) .3813(4) .4380(8) .042(6) 1.00000 Uani C14f -.1391(8) .1444(5) .2961(8) .052(7) 1.00000 Uani P1g .60844(17) .42140(10) -.1863(2) .0364(13) 1.00000 Uani F1g .6108(6) .4343(4) -.0771(5) .080(5) 1.00000 Uani F2g .6064(6) .4093(3) -.2981(5) .057(4) 1.00000 Uani F3g .5751(5) .4781(3) -.2124(6) .065(5) 1.00000 Uani F4g .7271(4) .4375(3) -.1908(6) .057(4) 1.00000 Uani F5g .6429(5) .3650(3) -.1651(5) .053(4) 1.00000 Uani F6g .4883(5) .4062(3) -.1836(6) .068(5) 1.00000 Uani P1h .06196(19) .52155(12) -.0959(3) .0432(15) 1.00000 Uani F1h .1040(7) .5486(3) -.0015(6) .081(5) 1.00000 Uani F2h .0213(6) .4927(3) -.1887(6) .067(5) 1.00000 Uani F3h .1582(5) .5421(3) -.1527(6) .070(5) 1.00000 Uani F4h .1252(6) .4727(3) -.0645(7) .077(5) 1.00000 Uani F5h -.0347(6) .5007(3) -.0396(6) .072(5) 1.00000 Uani F6h -.0007(5) .5707(3) -.1243(5) .054(4) 1.00000 Uani P1i .0852(3) .27774(13) .6496(3) .0490(16) 1.00000 Uani F1i .0144(9) .2312(4) .6419(7) .107(7) 1.00000 Uani F2i .1398(11) .3316(5) .6501(7) .139(10) 1.00000 Uani F3i .1225(6) .2712(3) .5445(5) .063(4) 1.00000 Uani F4i -.0149(8) .3077(5) .6053(9) .125(9) 1.00000 Uani F5i .0490(8) .2837(4) .7559(6) .107(7) 1.00000 Uani F6i .1805(9) .2509(10) .6884(8) .222(14) 1.00000 Uani P1j -.2394(3) .41343(12) .3351(3) .0557(17) 1.00000 Uani F1j -.2804(9) .3713(6) .2689(8) .151(10) 1.00000 Uani F2j -.2012(8) .4571(5) .4038(9) .124(9) 1.00000 Uani F3j -.3041(13) .4516(7) .2834(16) .233(18) 1.00000 Uani F4j -.3385(6) .4032(4) .3997(8) .090(6) 1.00000 Uani F5j -.1849(7) .3737(5) .4110(11) .129(9) 1.00000 Uani F6j -.1363(7) .4183(5) .2821(8) .121(8) 1.00000 Uani N1k .5026(8) .2683(4) .7081(9) .063(7) 1.00000 Uani C1k .4607(9) .2973(5) .6617(11) .056(7) 1.00000 Uani C2k .4067(12) .3352(6) .6031(16) .093(12) 1.00000 Uani N1l -.1663(9) .5246(5) .6181(9) .073(8) 1.00000 Uani C1l -.1379(8) .4850(5) .6275(8) .045(6) 1.00000 Uani C2l -.1049(9) .4334(5) .6393(11) .056(8) 1.00000 Uani N1m .5141(14) .6242(8) -.081(3) .18(2) 1.00000 Uani C1m .4574(11) .5929(6) -.1082(16) .095(12) 1.00000 Uani C2m .3936(11) .5506(8) -.1235(15) .096(12) 1.00000 Uani H2a .35586 .81234 .57602 .05000 1.00000 Uiso H3a .42828 .76603 .70829 .05000 1.00000 Uiso H4a .43288 .67861 .70990 .05000 1.00000 Uiso H5a .37763 .63078 .57614 .05000 1.00000 Uiso H9a .19134 .78366 .21762 .05000 1.00000 Uiso H10a .14185 .76071 .05835 .05000 1.00000 Uiso H12a .22411 .61497 .11813 .05000 1.00000 Uiso H131a .28528 .83606 .43257 .05000 1.00000 Uiso H132a .31016 .82163 .32492 .05000 1.00000 Uiso H133a .19343 .81798 .36102 .05000 1.00000 Uiso H141a .11985 .69763 -.06178 .05000 1.00000 Uiso H142a .21918 .66104 -.06024 .05000 1.00000 Uiso H143a .10968 .63990 -.02648 .05000 1.00000 Uiso H2b .43747 .45831 .66601 .05000 1.00000 Uiso H3b .26648 .45152 .72363 .05000 1.00000 Uiso H4b .12598 .49698 .65213 .05000 1.00000 Uiso H5b .15143 .54984 .52084 .05000 1.00000 Uiso H9b .65747 .54949 .38044 .05000 1.00000 Uiso H10b .73372 .60488 .27005 .05000 1.00000 Uiso H12b .44989 .66852 .21835 .05000 1.00000 Uiso H131b .58435 .48230 .59168 .05000 1.00000 Uiso H132b .59754 .47259 .48061 .05000 1.00000 Uiso H133b .63744 .52420 .52768 .05000 1.00000 Uiso H141b .71197 .69102 .18899 .05000 1.00000 Uiso H142b .65551 .66111 .10338 .05000 1.00000 Uiso H143b .59783 .70709 .15362 .05000 1.00000 Uiso H2c .24269 .41575 .06094 .05000 1.00000 Uiso H3c .41724 .42318 .00876 .05000 1.00000 Uiso H4c .52729 .48860 .06355 .05000 1.00000 Uiso H5c .47174 .54756 .18044 .05000 1.00000 Uiso H9c -.02187 .49654 .31864 .05000 1.00000 Uiso H10c -.12598 .54300 .42023 .05000 1.00000 Uiso H12c .09385 .65455 .42646 .05000 1.00000 Uiso H131c .07552 .43797 .10879 .05000 1.00000 Uiso H132c .06278 .42720 .22025 .05000 1.00000 Uiso H133c .00795 .47537 .17195 .05000 1.00000 Uiso H141c -.16062 .64171 .46567 .05000 1.00000 Uiso H142c -.10081 .62076 .55889 .05000 1.00000 Uiso H143c -.05930 .67001 .50578 .05000 1.00000 Uiso H2d -.03201 .39870 -.12919 .05000 1.00000 Uiso H3d -.18532 .40041 -.03790 .05000 1.00000 Uiso H4d -.20564 .34398 .09136 .05000 1.00000 Uiso H5d -.05837 .29752 .15350 .05000 1.00000 Uiso H9d .37246 .33618 -.10454 .05000 1.00000 Uiso H10d .53967 .30472 -.07677 .05000 1.00000 Uiso H12d .43080 .22416 .14850 .05000 1.00000 Uiso H131d .13665 .39022 -.18383 .05000 1.00000 Uiso H132d .24506 .39544 -.12632 .05000 1.00000 Uiso H133d .22088 .34652 -.19023 .05000 1.00000 Uiso H141d .64657 .23208 .00423 .05000 1.00000 Uiso H142d .64821 .26320 .10269 .05000 1.00000 Uiso H143d .60209 .20686 .09874 .05000 1.00000 Uiso H2e .15229 .05069 -.08360 .05000 1.00000 Uiso H3e .06888 .09307 -.20976 .05000 1.00000 Uiso H4e .02983 .18032 -.20035 .05000 1.00000 Uiso H5e .08134 .22718 -.05830 .05000 1.00000 Uiso H9e .32268 .08062 .27406 .05000 1.00000 Uiso H10e .38841 .10499 .42810 .05000 1.00000 Uiso H12e .29898 .24835 .36838 .05000 1.00000 Uiso H131e .20967 .02372 .07839 .05000 1.00000 Uiso H132e .32645 .04346 .09252 .05000 1.00000 Uiso H133e .24936 .04460 .18049 .05000 1.00000 Uiso H141e .35684 .17209 .55855 .05000 1.00000 Uiso H142e .45568 .20051 .51539 .05000 1.00000 Uiso H143e .34699 .23020 .52464 .05000 1.00000 Uiso H2f .26193 .44020 .44056 .05000 1.00000 Uiso H3f .43332 .45418 .38100 .05000 1.00000 Uiso H4f .50077 .40350 .26232 .05000 1.00000 Uiso H5f .40733 .33430 .19622 .05000 1.00000 Uiso H9f -.05798 .30193 .41526 .05000 1.00000 Uiso H10f -.16443 .22994 .40015 .05000 1.00000 Uiso H12f .02303 .17322 .19940 .05000 1.00000 Uiso H131f .10658 .40542 .47873 .05000 1.00000 Uiso H132f .01224 .39895 .40337 .05000 1.00000 Uiso H133f .03890 .35488 .47779 .05000 1.00000 Uiso H141f -.15967 .13404 .35854 .05000 1.00000 Uiso H142f -.20205 .15064 .25591 .05000 1.00000 Uiso H143f -.09840 .11851 .26631 .05000 1.00000 Uiso H21k .45727 .35017 .55748 .05000 1.00000 Uiso H22k .35002 .31972 .56614 .05000 1.00000 Uiso H23k .38022 .36270 .64319 .05000 1.00000 Uiso H21l -.09752 .42528 .70793 .05000 1.00000 Uiso H22l -.03886 .42792 .60897 .05000 1.00000 Uiso H23l -.15747 .41034 .61071 .05000 1.00000 Uiso H21m .34396 .55619 -.17757 .05000 1.00000 Uiso H23m .35347 .54223 -.06566 .05000 1.00000 Uiso H22m .43609 .52028 -.13820 .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Os1 .01712(12) .01791(16) .01825(17) .00107(11) .00049(10) .00097(15) N1a .027(3) .022(5) .047(6) .001(3) .005(3) .001(4) N2a .019(3) .024(4) .025(5) .002(3) .005(3) -.006(4) N3a .018(3) .029(4) .018(4) -.002(3) .001(3) .011(4) C1a .025(4) .029(5) .043(6) .002(5) .007(4) -.009(6) C2a .040(5) .042(7) .043(7) .005(5) .012(5) -.005(6) C3a .051(5) .058(7) .038(7) -.006(7) .003(4) -.030(8) C4a .051(6) .050(7) .029(6) -.005(5) -.001(5) .002(5) C5a .038(5) .032(5) .029(6) .002(4) .007(4) -.005(4) C6a .025(4) .037(6) .028(6) .000(4) .005(4) -.009(5) C7a .024(4) .017(5) .054(7) -.003(3) .012(4) .002(5) C8a .023(4) .024(5) .027(5) .005(3) .004(4) .004(4) C9a .033(4) .021(4) .055(6) -.001(5) .001(4) .015(6) C10a .031(4) .036(6) .046(7) -.000(4) -.002(4) .006(5) C11a .024(4) .043(6) .025(5) -.005(4) -.004(4) .011(4) C12a .022(4) .040(6) .036(6) -.002(4) .000(4) .015(5) C13a .057(7) .023(6) .058(8) .004(5) .003(6) -.002(6) C14a .041(5) .072(8) .028(6) -.017(5) -.004(5) .002(6) N1b .031(4) .023(4) .037(5) .008(3) -.003(3) .004(4) N2b .024(3) .019(4) .023(5) .001(3) -.005(3) .004(4) N3b .023(3) .026(4) .021(4) .001(3) .004(3) -.008(4) C1b .036(4) .021(4) .017(5) .001(4) -.001(4) -.000(4) C2b .037(5) .036(5) .043(6) .001(4) -.004(4) .006(5) C3b .055(6) .041(6) .020(5) -.003(5) .006(4) .011(5) C4b .037(5) .042(5) .035(6) -.002(4) .007(4) .013(5) C5b .028(4) .027(4) .021(5) -.004(3) .002(4) .005(4) C6b .025(4) .019(4) .024(5) .001(3) .005(4) -.002(4) C7b .025(4) .027(5) .022(5) .006(3) -.005(3) -.005(4) C8b .020(4) .028(4) .029(5) .001(3) -.002(3) -.003(4) C9b .023(4) .046(6) .046(6) .008(4) .003(4) .014(5) C10b .029(4) .058(6) .042(6) .006(5) .008(4) .008(6) C11b .027(4) .032(5) .036(6) -.003(4) .007(4) .000(4) C12b .022(4) .043(6) .025(5) -.004(4) .002(4) -.000(5) C13b .028(5) .043(6) .053(7) .007(4) -.008(5) .009(5) C14b .033(5) .053(6) .041(6) -.005(4) .020(4) .016(5) N1c .034(4) .028(4) .023(4) -.003(3) -.002(3) .000(3) N2c .026(4) .025(4) .014(4) .003(3) .001(3) .001(3) N3c .023(3) .025(4) .023(4) .004(3) -.003(3) .007(3) C1c .040(5) .038(6) .018(6) .002(4) -.005(4) -.001(5) C2c .052(6) .035(5) .033(6) -.001(5) -.000(5) -.012(5) C3c .057(6) .048(6) .042(7) .006(5) .013(5) -.018(5) C4c .056(6) .054(7) .044(7) -.003(5) .014(5) -.023(6) C5c .034(5) .035(5) .036(6) -.001(4) .006(4) -.010(5) C6c .034(4) .029(5) .025(5) .002(4) .001(4) -.003(4) C7c .028(4) .022(4) .022(5) -.001(3) -.004(4) .003(4) C8c .024(4) .028(5) .027(5) -.002(3) -.005(4) .004(4) C9c .030(4) .027(4) .025(5) -.005(3) -.003(4) .010(4) C10c .026(4) .032(5) .033(5) -.004(3) .007(4) .008(4) C11c .021(4) .039(5) .029(5) .004(4) .006(3) .008(4) C12c .024(4) .018(5) .028(5) .002(3) .001(3) -.000(4) C13c .038(5) .036(6) .040(7) -.011(4) -.007(4) .001(5) C14c .031(5) .046(6) .056(7) .006(4) .014(5) .005(5) Os2 .02603(13) .01900(16) .02099(18) -.00293(15) .00423(11) -.00078(19) N1d .067(6) .027(5) .027(5) -.014(4) .003(4) -.005(4) N2d .043(4) .024(4) .019(5) -.001(3) -.001(4) -.008(4) N3d .040(4) .026(4) .027(4) -.010(3) .013(3) -.008(3) C1d .065(7) .031(6) .034(7) -.000(5) -.021(5) -.000(5) C2d .072(7) .048(6) .027(6) -.008(5) -.012(5) .002(5) C3d .054(6) .063(8) .047(7) .012(6) -.025(6) .015(6) C4d .045(6) .055(7) .051(8) -.004(5) -.012(5) -.004(6) C5d .045(5) .041(5) .028(6) .001(4) -.008(4) -.000(5) C6d .043(5) .027(5) .030(6) .000(4) -.008(4) -.003(4) C7d .063(6) .025(5) .023(6) -.017(5) .002(5) .003(4) C8d .052(5) .031(5) .029(6) -.009(4) .018(4) -.008(4) C9d .068(7) .049(6) .035(6) -.020(5) .022(5) -.006(5) C10d .059(7) .051(7) .054(8) -.017(5) .021(6) -.013(6) C11d .044(5) .057(9) .069(9) -.006(5) .024(5) -.021(7) C12d .035(4) .031(5) .052(6) -.005(5) .016(4) .002(7) C13d .077(7) .048(7) .033(7) -.013(6) .005(6) .017(6) C14d .046(6) .082(11) .106(12) -.007(6) .037(7) -.007(9) N1e .036(4) .022(5) .044(6) -.004(3) .004(4) -.004(4) N2e .026(4) .024(4) .032(5) -.004(3) .006(3) -.001(4) N3e .025(4) .019(4) .038(5) -.001(3) .008(3) .004(4) C1e .030(4) .032(5) .032(6) -.003(4) .004(4) .003(5) C2e .050(6) .028(6) .043(7) -.007(4) .001(5) -.009(5) C3e .040(5) .057(7) .035(7) -.010(6) .006(4) -.007(6) C4e .037(5) .049(6) .034(6) -.006(4) .007(4) -.008(5) C5e .031(4) .046(6) .027(6) .003(4) .007(4) .005(5) C6e .031(4) .026(5) .030(6) -.011(4) .006(4) -.004(5) C7e .024(4) .023(5) .041(6) .004(3) .009(4) .002(5) C8e .025(4) .032(6) .054(8) -.008(4) .001(5) .004(5) C9e .038(5) .034(6) .060(8) -.004(5) -.001(5) .013(6) C10e .043(5) .035(6) .065(8) -.000(4) -.003(5) .007(6) C11e .031(5) .049(6) .039(7) -.008(4) .004(4) .003(5) C12e .022(4) .038(5) .041(7) -.003(4) .002(4) .010(5) C13e .067(8) .032(7) .072(10) .001(6) -.021(7) -.006(7) C14e .050(6) .052(6) .031(6) -.006(5) -.000(5) .004(5) N1f .039(4) .025(4) .026(5) .005(3) -.002(3) -.002(3) N2f .030(4) .022(4) .019(4) -.000(3) -.002(3) -.002(3) N3f .027(3) .022(4) .017(4) .002(3) -.001(3) .000(3) C1f .037(5) .015(5) .031(6) .004(4) -.005(4) -.000(4) C2f .055(6) .027(5) .040(7) .004(4) -.008(5) -.011(5) C3f .044(5) .034(6) .059(8) -.007(4) -.015(5) -.006(5) C4f .030(4) .044(6) .065(8) -.007(4) -.016(5) -.003(6) C5f .037(5) .035(5) .034(6) -.003(4) -.001(4) -.000(4) C6f .038(5) .021(5) .040(7) -.006(4) -.014(5) -.003(5) C7f .036(4) .021(4) .010(4) .003(3) -.000(3) .000(3) C8f .030(4) .024(4) .018(5) .005(3) .003(3) .002(4) C9f .040(5) .037(5) .033(6) .003(4) .010(4) -.010(5) C10f .037(5) .046(6) .035(6) -.007(4) .014(4) -.011(5) C11f .038(5) .036(5) .031(6) -.008(4) .009(4) .004(4) C12f .024(4) .036(5) .020(5) -.005(4) .003(3) -.006(4) C13f .062(6) .033(6) .031(6) .012(5) .009(5) -.013(5) C14f .060(6) .057(7) .039(7) -.026(5) .022(5) -.009(6) P1g .0332(11) .0354(13) .0402(16) .0035(9) -.0045(10) -.0023(12) F1g .067(5) .134(8) .038(5) .027(5) -.001(4) -.029(5) F2g .083(5) .052(4) .037(4) .015(4) -.008(4) .000(3) F3g .066(4) .039(4) .089(6) .012(3) -.035(4) -.016(4) F4g .035(3) .061(4) .075(5) -.004(3) -.006(3) .014(4) F5g .065(4) .041(4) .054(5) .006(3) -.010(3) .012(4) F6g .038(3) .088(6) .078(6) -.004(3) -.006(3) .013(5) P1h .0426(13) .0476(16) .0392(16) .0005(11) .0003(11) .0000(13) F1h .132(7) .049(4) .059(5) -.009(4) -.028(5) -.010(4) F2h .070(4) .080(5) .050(5) -.003(4) -.008(4) -.010(4) F3h .036(3) .080(5) .094(6) .003(3) .014(4) -.000(5) F4h .084(5) .052(4) .093(6) .017(4) -.028(4) -.003(4) F5h .080(5) .066(5) .070(6) -.011(4) .030(4) .012(4) F6h .045(3) .060(4) .059(5) .010(3) .007(3) .008(4) P1i .0535(15) .0629(18) .0306(15) -.0161(13) .0048(12) -.0029(14) F1i .175(9) .086(7) .062(6) -.071(6) .025(6) -.027(5) F2i .200(12) .156(11) .062(7) -.116(10) .010(7) -.003(7) F3i .084(5) .066(5) .040(4) .015(4) .017(4) .002(4) F4i .105(7) .150(10) .123(9) .049(7) .050(7) .038(8) F5i .153(8) .125(8) .047(5) -.074(7) .034(5) -.037(5) F6i .119(8) .46(3) .090(8) .150(14) .021(7) .118(14) P1j .0380(12) .0580(17) .071(3) -.0068(12) -.0016(13) -.0158(16) F1j .143(9) .203(13) .111(9) -.119(9) .064(7) -.103(9) F2j .113(7) .125(9) .135(10) -.070(7) .033(7) -.065(8) F3j .186(14) .192(16) .31(3) -.063(11) -.136(16) .166(17) F4j .073(5) .078(6) .120(8) -.014(4) .022(5) -.020(6) F5j .074(6) .123(9) .191(13) -.000(6) -.000(7) .050(9) F6j .089(6) .163(10) .115(8) -.065(7) .050(6) -.043(8) N1k .061(6) .055(6) .073(8) -.005(5) .018(5) .001(6) C1k .051(6) .034(6) .084(10) -.009(5) .019(6) -.009(6) C2k .074(9) .063(10) .141(18) -.001(8) -.030(10) -.003(11) N1l .087(7) .060(7) .072(9) .018(6) .010(6) .006(6) C1l .053(6) .044(7) .037(7) -.000(5) .004(5) .002(5) C2l .051(6) .048(7) .071(10) .003(5) .008(6) -.004(7) N1m .102(12) .103(14) .34(4) -.041(11) .057(16) -.050(18) C1m .060(8) .062(9) .164(19) .014(7) .030(10) .015(11) C2m .053(7) .116(14) .118(15) -.020(8) -.003(8) -.008(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Os1 N2a . . 2.060(8) Os1 N3a . . 2.077(8) Os1 N2b . . 2.043(8) Os1 N3b . . 2.067(6) Os1 N2c . . 2.079(8) Os1 N3c . . 2.075(6) N1a C1a . . 1.368(13) N1a C7a . . 1.373(13) N1a C13a . . 1.474(14) N2a C6a . . 1.369(13) N2a C7a . . 1.371(12) N3a C8a . . 1.366(12) N3a C12a . . 1.368(13) C1a C2a . . 1.411(16) C1a C6a . . 1.433(16) C2a C3a . . 1.381(17) C3a C4a . . 1.41(3) C4a C5a . . 1.376(15) C5a C6a . . 1.396(14) C7a C8a . . 1.417(14) C8a C9a . . 1.404(15) C9a C10a . . 1.403(15) C10a C11a . . 1.389(14) C11a C12a . . 1.403(14) C11a C14a . . 1.488(15) N1b C1b . . 1.393(11) N1b C7b . . 1.373(12) N1b C13b . . 1.469(11) N2b C6b . . 1.390(12) N2b C7b . . 1.339(10) N3b C8b . . 1.365(10) N3b C12b . . 1.345(12) C1b C2b . . 1.378(14) C1b C6b . . 1.420(12) C2b C3b . . 1.382(13) C3b C4b . . 1.431(13) C4b C5b . . 1.361(13) C5b C6b . . 1.409(11) C7b C8b . . 1.462(12) C8b C9b . . 1.410(11) C9b C10b . . 1.386(14) C10b C11b . . 1.389(13) C11b C12b . . 1.399(11) C11b C14b . . 1.488(14) N1c C1c . . 1.394(12) N1c C7c . . 1.367(11) N1c C13c . . 1.470(12) N2c C6c . . 1.389(11) N2c C7c . . 1.341(10) N3c C8c . . 1.360(11) N3c C12c . . 1.362(11) C1c C2c . . 1.387(15) C1c C6c . . 1.407(13) C2c C3c . . 1.383(15) C3c C4c . . 1.407(16) C4c C5c . . 1.377(16) C5c C6c . . 1.403(12) C7c C8c . . 1.467(12) C8c C9c . . 1.393(11) C9c C10c . . 1.365(12) C10c C11c . . 1.406(13) C11c C12c . . 1.412(11) C11c C14c . . 1.510(14) Os2 N2d . . 2.062(8) Os2 N3d . . 2.066(7) Os2 N2e . . 2.058(8) Os2 N3e . . 2.064(8) Os2 N2f . . 2.043(8) Os2 N3f . . 2.047(6) N1d C1d . . 1.359(14) N1d C7d . . 1.391(13) N1d C13d . . 1.474(15) N2d C6d . . 1.397(12) N2d C7d . . 1.336(13) N3d C8d . . 1.369(12) N3d C12d . . 1.377(11) C1d C2d . . 1.386(16) C1d C6d . . 1.426(15) C2d C3d . . 1.388(16) C3d C4d . . 1.400(18) C4d C5d . . 1.414(15) C5d C6d . . 1.375(13) C7d C8d . . 1.444(14) C8d C9d . . 1.378(15) C9d C10d . . 1.391(16) C10d C11d . . 1.404(18) C11d C12d . . 1.381(14) C11d C14d . . 1.507(16) N1e C1e . . 1.380(13) N1e C7e . . 1.361(13) N1e C13e . . 1.462(15) N2e C6e . . 1.382(13) N2e C7e . . 1.353(12) N3e C8e . . 1.382(13) N3e C12e . . 1.391(13) C1e C2e . . 1.351(15) C1e C6e . . 1.431(15) C2e C3e . . 1.379(16) C3e C4e . . 1.382(18) C4e C5e . . 1.428(15) C5e C6e . . 1.348(14) C7e C8e . . 1.447(15) C8e C9e . . 1.359(16) C9e C10e . . 1.421(17) C10e C11e . . 1.389(15) C11e C12e . . 1.357(15) C11e C14e . . 1.490(15) N1f C1f . . 1.389(11) N1f C7f . . 1.354(11) N1f C13f . . 1.472(13) N2f C6f . . 1.386(11) N2f C7f . . 1.357(11) N3f C8f . . 1.377(10) N3f C12f . . 1.360(11) C1f C2f . . 1.400(13) C1f C6f . . 1.409(14) C2f C3f . . 1.404(14) C3f C4f . . 1.389(16) C4f C5f . . 1.397(14) C5f C6f . . 1.393(13) C7f C8f . . 1.452(11) C8f C9f . . 1.410(12) C9f C10f . . 1.381(13) C10f C11f . . 1.381(14) C11f C12f . . 1.398(12) C11f C14f . . 1.498(14) P1g F1g . . 1.570(8) P1g F2g . . 1.602(7) P1g F3g . . 1.604(7) P1g F4g . . 1.592(6) P1g F5g . . 1.586(7) P1g F6g . . 1.603(6) P1h F1h . . 1.589(9) P1h F2h . . 1.588(8) P1h F3h . . 1.591(8) P1h F4h . . 1.586(8) P1h F5h . . 1.594(8) P1h F6h . . 1.580(7) P1i F1i . . 1.537(11) P1i F2i . . 1.594(14) P1i F3i . . 1.573(8) P1i F4i . . 1.625(12) P1i F5i . . 1.583(9) P1i F6i . . 1.510(16) P1j F1j . . 1.537(13) P1j F2j . . 1.577(12) P1j F3j . . 1.489(18) P1j F4j . . 1.609(9) P1j F5j . . 1.643(13) P1j F6j . . 1.548(10) N1k C1k . . 1.136(16) C1k C2k . . 1.46(3) N1l C1l . . 1.120(16) C1l C2l . . 1.440(17) N1m C1m . . 1.16(3) C1m C2m . . 1.40(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle N2a Os1 N3a . . . 76.9(3) N2a Os1 N2b . . . 99.0(3) N2a Os1 N3b . . . 89.0(3) N2a Os1 N2c . . . 172.8(3) N2a Os1 N3c . . . 99.0(3) N3a Os1 N2b . . . 173.9(3) N3a Os1 N3b . . . 98.3(3) N3a Os1 N2c . . . 97.0(3) N3a Os1 N3c . . . 89.2(3) N2b Os1 N3b . . . 76.9(3) N2b Os1 N2c . . . 87.4(3) N2b Os1 N3c . . . 96.0(3) N3b Os1 N2c . . . 95.8(3) N3b Os1 N3c . . . 170.2(3) N2c Os1 N3c . . . 76.9(3) C1a N1a C7a . . . 107.9(9) C1a N1a C13a . . . 124.4(10) C7a N1a C13a . . . 127.6(9) Os1 N2a C6a . . . 136.9(7) Os1 N2a C7a . . . 115.2(7) C6a N2a C7a . . . 107.5(8) Os1 N3a C8a . . . 117.9(6) Os1 N3a C12a . . . 123.7(6) C8a N3a C12a . . . 118.3(8) N1a C1a C2a . . . 131.0(11) N1a C1a C6a . . . 106.9(9) C2a C1a C6a . . . 122.0(10) C1a C2a C3a . . . 116.5(12) C2a C3a C4a . . . 121.7(11) C3a C4a C5a . . . 122.0(10) C4a C5a C6a . . . 118.5(10) N2a C6a C1a . . . 107.7(8) N2a C6a C5a . . . 133.2(9) C1a C6a C5a . . . 119.1(9) N1a C7a N2a . . . 110.0(9) N1a C7a C8a . . . 132.2(9) N2a C7a C8a . . . 117.8(8) N3a C8a C7a . . . 112.0(8) N3a C8a C9a . . . 121.5(9) C7a C8a C9a . . . 126.4(9) C8a C9a C10a . . . 118.5(11) C9a C10a C11a . . . 121.3(10) C10a C11a C12a . . . 116.7(9) C10a C11a C14a . . . 122.8(10) C12a C11a C14a . . . 120.4(10) N3a C12a C11a . . . 123.7(9) C1b N1b C7b . . . 105.7(7) C1b N1b C13b . . . 123.7(8) C7b N1b C13b . . . 130.0(8) Os1 N2b C6b . . . 137.5(6) Os1 N2b C7b . . . 117.1(6) C6b N2b C7b . . . 105.3(7) Os1 N3b C8b . . . 117.2(5) Os1 N3b C12b . . . 123.7(5) C8b N3b C12b . . . 118.9(6) N1b C1b C2b . . . 131.0(8) N1b C1b C6b . . . 106.6(8) C2b C1b C6b . . . 122.5(8) C1b C2b C3b . . . 117.4(9) C2b C3b C4b . . . 121.2(9) C3b C4b C5b . . . 120.9(8) C4b C5b C6b . . . 118.9(8) N2b C6b C1b . . . 108.9(7) N2b C6b C5b . . . 132.0(8) C1b C6b C5b . . . 119.1(8) N1b C7b N2b . . . 113.4(8) N1b C7b C8b . . . 130.5(7) N2b C7b C8b . . . 115.7(8) N3b C8b C7b . . . 112.0(6) N3b C8b C9b . . . 120.4(8) C7b C8b C9b . . . 127.6(8) C8b C9b C10b . . . 119.2(8) C9b C10b C11b . . . 120.7(8) C10b C11b C12b . . . 116.9(9) C10b C11b C14b . . . 122.1(8) C12b C11b C14b . . . 120.9(8) N3b C12b C11b . . . 123.7(8) C1c N1c C7c . . . 106.6(7) C1c N1c C13c . . . 124.6(8) C7c N1c C13c . . . 128.6(7) Os1 N2c C6c . . . 137.7(6) Os1 N2c C7c . . . 115.6(6) C6c N2c C7c . . . 106.7(7) Os1 N3c C8c . . . 118.0(5) Os1 N3c C12c . . . 123.6(5) C8c N3c C12c . . . 118.1(7) N1c C1c C2c . . . 130.4(9) N1c C1c C6c . . . 106.8(8) C2c C1c C6c . . . 122.9(9) C1c C2c C3c . . . 115.8(9) C2c C3c C4c . . . 122.1(10) C3c C4c C5c . . . 122.1(10) C4c C5c C6c . . . 116.6(9) N2c C6c C1c . . . 108.1(7) N2c C6c C5c . . . 131.3(8) C1c C6c C5c . . . 120.6(8) N1c C7c N2c . . . 111.7(7) N1c C7c C8c . . . 130.8(7) N2c C7c C8c . . . 117.3(7) N3c C8c C7c . . . 111.4(7) N3c C8c C9c . . . 121.3(8) C7c C8c C9c . . . 127.2(8) C8c C9c C10c . . . 120.1(8) C9c C10c C11c . . . 120.4(7) C10c C11c C12c . . . 116.7(8) C10c C11c C14c . . . 123.2(7) C12c C11c C14c . . . 120.1(8) N3c C12c C11c . . . 122.9(8) N2d Os2 N3d . . . 76.4(3) N2d Os2 N2e . . . 100.1(3) N2d Os2 N3e . . . 174.8(3) N2d Os2 N2f . . . 87.5(3) N2d Os2 N3f . . . 98.9(3) N3d Os2 N2e . . . 86.5(3) N3d Os2 N3e . . . 98.9(3) N3d Os2 N2f . . . 99.6(3) N3d Os2 N3f . . . 174.2(3) N2e Os2 N3e . . . 77.3(3) N2e Os2 N2f . . . 171.2(3) N2e Os2 N3f . . . 97.7(3) N3e Os2 N2f . . . 95.4(3) N3e Os2 N3f . . . 86.0(3) N2f Os2 N3f . . . 76.7(3) C1d N1d C7d . . . 107.6(9) C1d N1d C13d . . . 126.4(9) C7d N1d C13d . . . 126.0(9) Os2 N2d C6d . . . 135.8(7) Os2 N2d C7d . . . 116.4(7) C6d N2d C7d . . . 107.8(8) Os2 N3d C8d . . . 118.8(6) Os2 N3d C12d . . . 124.2(7) C8d N3d C12d . . . 116.9(8) N1d C1d C2d . . . 132.3(10) N1d C1d C6d . . . 107.5(9) C2d C1d C6d . . . 120.2(10) C1d C2d C3d . . . 118.5(10) C2d C3d C4d . . . 120.9(11) C3d C4d C5d . . . 121.2(10) C4d C5d C6d . . . 117.1(10) N2d C6d C1d . . . 106.8(9) N2d C6d C5d . . . 131.4(9) C1d C6d C5d . . . 121.8(9) N1d C7d N2d . . . 110.3(9) N1d C7d C8d . . . 132.0(10) N2d C7d C8d . . . 117.7(9) N3d C8d C7d . . . 110.7(8) N3d C8d C9d . . . 121.3(9) C7d C8d C9d . . . 127.9(9) C8d C9d C10d . . . 121.0(10) C9d C10d C11d . . . 119.0(11) C10d C11d C12d . . . 117.2(10) C10d C11d C14d . . . 121.2(11) C12d C11d C14d . . . 121.5(12) N3d C12d C11d . . . 124.5(11) C1e N1e C7e . . . 107.2(8) C1e N1e C13e . . . 124.9(10) C7e N1e C13e . . . 127.8(10) Os2 N2e C6e . . . 137.6(7) Os2 N2e C7e . . . 115.8(7) C6e N2e C7e . . . 106.5(8) Os2 N3e C8e . . . 118.0(7) Os2 N3e C12e . . . 123.8(6) C8e N3e C12e . . . 118.0(9) N1e C1e C2e . . . 133.8(10) N1e C1e C6e . . . 106.5(9) C2e C1e C6e . . . 119.7(9) C1e C2e C3e . . . 118.3(10) C2e C3e C4e . . . 123.3(11) C3e C4e C5e . . . 118.6(10) C4e C5e C6e . . . 117.7(10) N2e C6e C1e . . . 107.9(8) N2e C6e C5e . . . 129.6(9) C1e C6e C5e . . . 122.4(9) N1e C7e N2e . . . 111.9(9) N1e C7e C8e . . . 130.5(9) N2e C7e C8e . . . 117.6(9) N3e C8e C7e . . . 111.2(9) N3e C8e C9e . . . 118.8(11) C7e C8e C9e . . . 130.0(10) C8e C9e C10e . . . 123.3(11) C9e C10e C11e . . . 117.1(10) C10e C11e C12e . . . 118.8(10) C10e C11e C14e . . . 121.2(10) C12e C11e C14e . . . 120.0(10) N3e C12e C11e . . . 124.0(10) C1f N1f C7f . . . 107.2(7) C1f N1f C13f . . . 124.4(8) C7f N1f C13f . . . 128.4(7) Os2 N2f C6f . . . 136.5(6) Os2 N2f C7f . . . 117.2(6) C6f N2f C7f . . . 106.3(7) Os2 N3f C8f . . . 118.8(5) Os2 N3f C12f . . . 123.9(6) C8f N3f C12f . . . 117.3(7) N1f C1f C2f . . . 130.6(9) N1f C1f C6f . . . 106.7(8) C2f C1f C6f . . . 122.6(9) C1f C2f C3f . . . 115.1(9) C2f C3f C4f . . . 122.6(9) C3f C4f C5f . . . 121.8(9) C4f C5f C6f . . . 116.7(9) N2f C6f C1f . . . 108.2(8) N2f C6f C5f . . . 130.7(9) C1f C6f C5f . . . 121.1(9) N1f C7f N2f . . . 111.6(7) N1f C7f C8f . . . 132.4(7) N2f C7f C8f . . . 115.7(7) N3f C8f C7f . . . 111.2(7) N3f C8f C9f . . . 121.6(7) C7f C8f C9f . . . 127.2(8) C8f C9f C10f . . . 117.7(9) C9f C10f C11f . . . 122.8(9) C10f C11f C12f . . . 115.7(9) C10f C11f C14f . . . 124.2(9) C12f C11f C14f . . . 120.0(9) N3f C12f C11f . . . 124.7(8) F1g P1g F2g . . . 179.0(5) F1g P1g F3g . . . 91.0(5) F1g P1g F4g . . . 89.3(4) F1g P1g F5g . . . 91.4(5) F1g P1g F6g . . . 91.4(4) F2g P1g F3g . . . 88.1(4) F2g P1g F4g . . . 90.3(4) F2g P1g F5g . . . 89.5(4) F2g P1g F6g . . . 89.0(4) F3g P1g F4g . . . 89.5(4) F3g P1g F5g . . . 177.5(5) F3g P1g F6g . . . 89.3(4) F4g P1g F5g . . . 89.7(4) F4g P1g F6g . . . 178.7(5) F5g P1g F6g . . . 91.4(4) F1h P1h F2h . . . 178.0(5) F1h P1h F3h . . . 90.5(5) F1h P1h F4h . . . 88.6(5) F1h P1h F5h . . . 89.8(5) F1h P1h F6h . . . 89.9(4) F2h P1h F3h . . . 90.0(5) F2h P1h F4h . . . 89.5(5) F2h P1h F5h . . . 89.6(4) F2h P1h F6h . . . 92.0(4) F3h P1h F4h . . . 91.0(4) F3h P1h F5h . . . 179.6(5) F3h P1h F6h . . . 89.5(4) F4h P1h F5h . . . 89.0(5) F4h P1h F6h . . . 178.4(5) F5h P1h F6h . . . 90.5(4) F1i P1i F2i . . . 169.2(7) F1i P1i F3i . . . 92.4(5) F1i P1i F4i . . . 84.4(6) F1i P1i F5i . . . 87.5(6) F1i P1i F6i . . . 97.1(10) F2i P1i F3i . . . 87.5(5) F2i P1i F4i . . . 84.8(7) F2i P1i F5i . . . 92.7(6) F2i P1i F6i . . . 93.8(10) F3i P1i F4i . . . 87.5(5) F3i P1i F5i . . . 179.0(5) F3i P1i F6i . . . 91.1(6) F4i P1i F5i . . . 93.5(6) F4i P1i F6i . . . 178.0(8) F5i P1i F6i . . . 88.0(6) F1j P1j F2j . . . 178.1(7) F1j P1j F3j . . . 91.2(9) F1j P1j F4j . . . 87.3(6) F1j P1j F5j . . . 93.5(7) F1j P1j F6j . . . 93.2(7) F2j P1j F3j . . . 87.7(9) F2j P1j F4j . . . 91.1(6) F2j P1j F5j . . . 87.2(7) F2j P1j F6j . . . 88.5(6) F3j P1j F4j . . . 86.9(8) F3j P1j F5j . . . 167.7(10) F3j P1j F6j . . . 100.8(9) F4j P1j F5j . . . 81.9(5) F4j P1j F6j . . . 172.3(6) F5j P1j F6j . . . 90.3(6) N1k C1k C2k . . . 179.1(16) N1l C1l C2l . . . 178.1(12) N1m C1m C2m . . . 169(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C7a N1a C1a C2a . . . . 178.0(9) C7a N1a C1a C6a . . . . -1.6(9) C13a N1a C1a C2a . . . . 1.1(14) C13a N1a C1a C6a . . . . -178.5(8) C1a N1a C7a N2a . . . . 2.0(9) C1a N1a C7a C8a . . . . -174.9(9) C13a N1a C7a N2a . . . . 178.8(9) C13a N1a C7a C8a . . . . 1.9(15) C7a N2a C6a C1a . . . . .6(9) C7a N2a C6a C5a . . . . 179.6(9) C6a N2a C7a N1a . . . . -1.6(9) C6a N2a C7a C8a . . . . 175.8(7) C12a N3a C8a C7a . . . . -177.8(7) C12a N3a C8a C9a . . . . 1.0(11) C8a N3a C12a C11a . . . . .4(12) N1a C1a C2a C3a . . . . -179.9(9) C6a C1a C2a C3a . . . . -.4(13) N1a C1a C6a N2a . . . . .6(9) N1a C1a C6a C5a . . . . -178.6(8) C2a C1a C6a N2a . . . . -179.0(8) C2a C1a C6a C5a . . . . 1.8(12) C1a C2a C3a C4a . . . . -1.3(14) C2a C3a C4a C5a . . . . 1.6(15) C3a C4a C5a C6a . . . . -.1(14) C4a C5a C6a N2a . . . . 179.6(9) C4a C5a C6a C1a . . . . -1.5(13) N1a C7a C8a N3a . . . . 171.5(8) N1a C7a C8a C9a . . . . -7.2(15) N2a C7a C8a N3a . . . . -5.3(11) N2a C7a C8a C9a . . . . 176.1(8) N3a C8a C9a C10a . . . . -.5(12) C7a C8a C9a C10a . . . . 178.0(8) C8a C9a C10a C11a . . . . -1.3(12) C9a C10a C11a C12a . . . . 2.6(12) C9a C10a C11a C14a . . . . -178.7(9) C10a C11a C12a N3a . . . . -2.1(12) C14a C11a C12a N3a . . . . 179.1(8) C7b N1b C1b C2b . . . . 178.5(10) C7b N1b C1b C6b . . . . -2.4(9) C13b N1b C1b C2b . . . . 6.0(15) C13b N1b C1b C6b . . . . -174.9(8) C1b N1b C7b N2b . . . . 2.5(10) C1b N1b C7b C8b . . . . 176.0(9) C13b N1b C7b N2b . . . . 174.3(9) C13b N1b C7b C8b . . . . -12.2(16) C7b N2b C6b C1b . . . . -.2(10) C7b N2b C6b C5b . . . . 178.4(9) C6b N2b C7b N1b . . . . -1.4(10) C6b N2b C7b C8b . . . . -176.0(8) C12b N3b C8b C7b . . . . 175.1(8) C12b N3b C8b C9b . . . . -4.8(12) C8b N3b C12b C11b . . . . 2.3(13) N1b C1b C2b C3b . . . . 177.8(9) C6b C1b C2b C3b . . . . -1.1(14) N1b C1b C6b N2b . . . . 1.7(10) N1b C1b C6b C5b . . . . -177.1(8) C2b C1b C6b N2b . . . . -179.2(9) C2b C1b C6b C5b . . . . 2.0(13) C1b C2b C3b C4b . . . . .1(15) C2b C3b C4b C5b . . . . -.1(15) C3b C4b C5b C6b . . . . 1.1(14) C4b C5b C6b N2b . . . . 179.6(9) C4b C5b C6b C1b . . . . -2.0(13) N1b C7b C8b N3b . . . . -170.5(9) N1b C7b C8b C9b . . . . 9.4(16) N2b C7b C8b N3b . . . . 2.9(11) N2b C7b C8b C9b . . . . -177.3(9) N3b C8b C9b C10b . . . . 4.0(14) C7b C8b C9b C10b . . . . -175.8(9) C8b C9b C10b C11b . . . . -.7(15) C9b C10b C11b C12b . . . . -1.7(15) C9b C10b C11b C14b . . . . 179.2(10) C10b C11b C12b N3b . . . . .9(14) C14b C11b C12b N3b . . . . -179.9(9) C7c N1c C1c C2c . . . . 178.0(10) C7c N1c C1c C6c . . . . -1.1(10) C13c N1c C1c C2c . . . . -6.6(16) C13c N1c C1c C6c . . . . 174.3(8) C1c N1c C7c N2c . . . . 2.0(10) C1c N1c C7c C8c . . . . 178.0(9) C13c N1c C7c N2c . . . . -173.1(8) C13c N1c C7c C8c . . . . 2.9(15) C7c N2c C6c C1c . . . . 1.3(10) C7c N2c C6c C5c . . . . -177.6(10) C6c N2c C7c N1c . . . . -2.1(10) C6c N2c C7c C8c . . . . -178.7(8) C12c N3c C8c C7c . . . . 174.8(7) C12c N3c C8c C9c . . . . -8.2(12) C8c N3c C12c C11c . . . . 8.3(12) N1c C1c C2c C3c . . . . -179.5(10) C6c C1c C2c C3c . . . . -.6(15) N1c C1c C6c N2c . . . . -.1(10) N1c C1c C6c C5c . . . . 178.9(8) C2c C1c C6c N2c . . . . -179.3(9) C2c C1c C6c C5c . . . . -.2(15) C1c C2c C3c C4c . . . . .9(16) C2c C3c C4c C5c . . . . -.4(18) C3c C4c C5c C6c . . . . -.4(16) C4c C5c C6c N2c . . . . 179.5(10) C4c C5c C6c C1c . . . . .7(14) N1c C7c C8c N3c . . . . -170.1(8) N1c C7c C8c C9c . . . . 13.2(15) N2c C7c C8c N3c . . . . 5.7(11) N2c C7c C8c C9c . . . . -171.0(8) N3c C8c C9c C10c . . . . 4.1(13) C7c C8c C9c C10c . . . . -179.4(8) C8c C9c C10c C11c . . . . .1(13) C9c C10c C11c C12c . . . . -.1(13) C9c C10c C11c C14c . . . . 177.7(9) C10c C11c C12c N3c . . . . -4.2(13) C14c C11c C12c N3c . . . . 177.9(9) C7d N1d C1d C2d . . . . 177.0(12) C7d N1d C1d C6d . . . . -1.7(11) C13d N1d C1d C2d . . . . -.6(19) C13d N1d C1d C6d . . . . -179.4(10) C1d N1d C7d N2d . . . . 2.9(11) C1d N1d C7d C8d . . . . -177.5(11) C13d N1d C7d N2d . . . . -179.4(9) C13d N1d C7d C8d . . . . .2(17) C7d N2d C6d C1d . . . . 1.7(11) C7d N2d C6d C5d . . . . -175.9(11) C6d N2d C7d N1d . . . . -2.8(11) C6d N2d C7d C8d . . . . 177.5(9) C12d N3d C8d C7d . . . . -179.3(9) C12d N3d C8d C9d . . . . -.9(14) C8d N3d C12d C11d . . . . -.3(16) N1d C1d C2d C3d . . . . -175.5(11) C6d C1d C2d C3d . . . . 3.1(16) N1d C1d C6d N2d . . . . .1(11) N1d C1d C6d C5d . . . . 177.9(9) C2d C1d C6d N2d . . . . -178.9(10) C2d C1d C6d C5d . . . . -1.0(16) C1d C2d C3d C4d . . . . -5.7(17) C2d C3d C4d C5d . . . . 6.2(18) C3d C4d C5d C6d . . . . -3.9(16) C4d C5d C6d N2d . . . . 178.6(10) C4d C5d C6d C1d . . . . 1.3(15) N1d C7d C8d N3d . . . . -178.6(10) N1d C7d C8d C9d . . . . 3.2(18) N2d C7d C8d N3d . . . . 1.0(12) N2d C7d C8d C9d . . . . -177.2(10) N3d C8d C9d C10d . . . . .7(16) C7d C8d C9d C10d . . . . 178.7(11) C8d C9d C10d C11d . . . . .8(17) C9d C10d C11d C12d . . . . -1.9(18) C9d C10d C11d C14d . . . . -179.5(12) C10d C11d C12d N3d . . . . 1.7(19) C14d C11d C12d N3d . . . . 179.3(12) C7e N1e C1e C2e . . . . 179.9(10) C7e N1e C1e C6e . . . . -.0(9) C13e N1e C1e C2e . . . . -2.2(16) C13e N1e C1e C6e . . . . 177.8(9) C1e N1e C7e N2e . . . . 1.2(10) C1e N1e C7e C8e . . . . 178.9(9) C13e N1e C7e N2e . . . . -176.5(9) C13e N1e C7e C8e . . . . 1.1(16) C7e N2e C6e C1e . . . . 1.8(9) C7e N2e C6e C5e . . . . 179.4(9) C6e N2e C7e N1e . . . . -1.9(10) C6e N2e C7e C8e . . . . -179.9(8) C12e N3e C8e C7e . . . . 176.6(8) C12e N3e C8e C9e . . . . -2.2(13) C8e N3e C12e C11e . . . . 1.7(13) N1e C1e C2e C3e . . . . -179.6(9) C6e C1e C2e C3e . . . . .4(14) N1e C1e C6e N2e . . . . -1.1(9) N1e C1e C6e C5e . . . . -178.9(8) C2e C1e C6e N2e . . . . 178.9(8) C2e C1e C6e C5e . . . . 1.1(14) C1e C2e C3e C4e . . . . -.7(15) C2e C3e C4e C5e . . . . -.4(15) C3e C4e C5e C6e . . . . 1.8(13) C4e C5e C6e N2e . . . . -179.5(9) C4e C5e C6e C1e . . . . -2.2(13) N1e C7e C8e N3e . . . . 178.8(9) N1e C7e C8e C9e . . . . -2.5(17) N2e C7e C8e N3e . . . . -3.6(11) N2e C7e C8e C9e . . . . 175.0(10) N3e C8e C9e C10e . . . . .9(15) C7e C8e C9e C10e . . . . -177.7(10) C8e C9e C10e C11e . . . . 1.2(15) C9e C10e C11e C12e . . . . -1.8(14) C9e C10e C11e C14e . . . . 176.4(9) C10e C11e C12e N3e . . . . .4(14) C14e C11e C12e N3e . . . . -177.8(8) C7f N1f C1f C2f . . . . -176.4(10) C7f N1f C1f C6f . . . . .9(10) C13f N1f C1f C2f . . . . 5.3(15) C13f N1f C1f C6f . . . . -177.5(8) C1f N1f C7f N2f . . . . -2.2(10) C1f N1f C7f C8f . . . . 170.1(9) C13f N1f C7f N2f . . . . 176.1(8) C13f N1f C7f C8f . . . . -11.7(14) C7f N2f C6f C1f . . . . -2.0(10) C7f N2f C6f C5f . . . . 175.9(10) C6f N2f C7f N1f . . . . 2.6(9) C6f N2f C7f C8f . . . . -171.1(7) C12f N3f C8f C7f . . . . 174.9(7) C12f N3f C8f C9f . . . . -2.4(11) C8f N3f C12f C11f . . . . -.6(12) N1f C1f C2f C3f . . . . 176.7(10) C6f C1f C2f C3f . . . . -.1(14) N1f C1f C6f N2f . . . . .7(10) N1f C1f C6f C5f . . . . -177.4(9) C2f C1f C6f N2f . . . . 178.2(9) C2f C1f C6f C5f . . . . .1(15) C1f C2f C3f C4f . . . . .7(15) C2f C3f C4f C5f . . . . -1.3(17) C3f C4f C5f C6f . . . . 1.2(15) C4f C5f C6f N2f . . . . -178.2(10) C4f C5f C6f C1f . . . . -.7(14) N1f C7f C8f N3f . . . . -173.9(8) N1f C7f C8f C9f . . . . 3.1(14) N2f C7f C8f N3f . . . . -1.9(10) N2f C7f C8f C9f . . . . 175.2(8) N3f C8f C9f C10f . . . . 1.8(13) C7f C8f C9f C10f . . . . -175.0(8) C8f C9f C10f C11f . . . . 1.8(14) C9f C10f C11f C12f . . . . -4.4(14) C9f C10f C11f C14f . . . . 176.9(10) C10f C11f C12f N3f . . . . 3.9(13) C14f C11f C12f N3f . . . . -177.4(9) data_MARII _database_code_depnum_ccdc_archive 'CCDC 664402' #-------------------------------------------------------------------- _audit_creation_date 2007-05-25 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2007-05-29 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_formula_moiety 'C109 H109 F15 Lu N23 O19 Os S5' _chemical_formula_sum 'C109 H109 F15 Lu N23 O19 Os S5' _chemical_formula_weight 2855.9 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z _cell_length_a 17.8136(16) _cell_length_b 19.1200(15) _cell_length_c 19.1241(16) _cell_angle_alpha 75.385(9) _cell_angle_beta 79.682(10) _cell_angle_gamma 69.095(10) _cell_volume 5859.3(10) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_meas not_measured _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7998 _cell_measurement_theta_min 3.6 _cell_measurement_theta_max 25.3 _cell_measurement_temperature 150 _exptl_crystal_F_000 2876 _exptl_absorpt_coefficient_mu 2.11 _exptl_crystal_description prism _exptl_crystal_size_max .48 _exptl_crystal_size_mid .27 _exptl_crystal_size_min .055 _exptl_crystal_colour yellow _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .5243 _exptl_absorpt_correction_T_max .8364 _diffrn_reflns_number 61931 _reflns_number_total 21073 _reflns_number_gt 12038 _reflns_threshold_expression 'refl observed if Fo > 3.99 \s(Fo)' _diffrn_reflns_theta_max 25.3 _diffrn_reflns_theta_full 25.3 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _diffrn_reflns_av_R_equivalents .066 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .049 _refine_ls_wR_factor_ref .048 _refine_ls_goodness_of_fit_ref 1.54(1) _refine_ls_number_reflns 12437 _refine_ls_number_parameters 1503 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.00015(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .023 _refine_diff_density_max 2.349 _refine_diff_density_min -1.851 _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_special_details ; Hydrogen treatment: CH3 hydrogen atoms : refined with restraints on bond lengths and bond angles and blocked in the last cycles. Hydrogen atom of the -OH group of the methanol molecule was not calculated. Disorders: The triflates g and h are disordered and have been refined each on two with population parameters of 0.5 and restraint on bond lengths and bond angles. All atoms with population parameters of 0.5 were refined with isotropic displacements parameters. ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 Lu Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -.988 5.858 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 Os Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 -1.816 7.605 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Lu .68318(3) .148571(18) .65549(3) .0216(4) 1.00000 Uani Os .91779(3) .369906(16) .88243(3) .0214(4) 1.00000 Uani O1a .5733(4) .2071(4) .6182(4) .028(7) 1.00000 Uani N1a .8538(5) .3776(4) .9942(5) .023(7) 1.00000 Uani N2a .8989(5) .2637(4) .9368(5) .022(7) 1.00000 Uani N3a .8601(5) .1794(4) 1.0451(5) .029(8) 1.00000 Uani N4a .8281(5) .1773(4) .6034(5) .026(7) 1.00000 Uani N5a .9303(5) .2294(4) .5073(5) .030(8) 1.00000 Uani N6a .7157(5) .2490(4) .5390(5) .028(8) 1.00000 Uani N7a .5094(5) .3080(4) .5645(6) .038(8) 1.00000 Uani C1a .8265(6) .4413(5) 1.0186(7) .033(9) 1.00000 Uani C2a .7853(6) .4467(5) 1.0943(6) .028(9) 1.00000 Uani C3a .7705(7) .3826(5) 1.1483(7) .041(11) 1.00000 Uani C4a .7951(7) .3169(5) 1.1252(7) .034(10) 1.00000 Uani C5a .8382(6) .3151(5) 1.0476(7) .029(9) 1.00000 Uani C6a .8658(6) .2514(5) 1.0130(6) .024(9) 1.00000 Uani C7a .9161(6) .1947(4) .9187(6) .024(9) 1.00000 Uani C8a .9521(6) .1754(5) .8457(7) .031(10) 1.00000 Uani C9a .9642(6) .1024(5) .8446(7) .034(10) 1.00000 Uani C10a .9390(7) .0499(5) .9141(7) .037(10) 1.00000 Uani C11a .9039(6) .0688(5) .9846(7) .031(9) 1.00000 Uani C12a .8934(6) .1439(5) .9850(7) .032(10) 1.00000 Uani C13a 1.0065(6) .0758(5) .7700(7) .030(9) 1.00000 Uani C14a .9884(6) .1201(4) .7000(7) .030(9) 1.00000 Uani C15a .9097(6) .1266(5) .6953(6) .022(9) 1.00000 Uani C16a .8974(6) .1635(5) .6280(6) .027(9) 1.00000 Uani C17a .9606(6) .1950(5) .5663(6) .029(9) 1.00000 Uani C18a 1.0393(6) .1904(5) .5695(7) .030(9) 1.00000 Uani C19a 1.0505(6) .1521(5) .6375(7) .034(10) 1.00000 Uani C20a .8508(6) .2170(4) .5338(6) .027(9) 1.00000 Uani C21a .7933(6) .2467(5) .4906(7) .025(9) 1.00000 Uani C22a .8126(6) .2665(5) .4137(7) .029(9) 1.00000 Uani C23a .7499(7) .2931(5) .3813(7) .034(10) 1.00000 Uani C24a .6718(6) .2988(5) .4310(7) .033(10) 1.00000 Uani C25a .6567(6) .2751(5) .5087(7) .027(9) 1.00000 Uani C26a .5758(6) .2639(5) .5671(7) .029(9) 1.00000 Uani C27a .5084(7) .3822(5) .5215(9) .057(12) 1.00000 Uani C28a .4638(10) .3934(7) .4625(11) .090(17) 1.00000 Uani C29a .4302(7) .2844(6) .6208(8) .047(12) 1.00000 Uani C30a .4035(6) .2246(6) .6023(7) .041(11) 1.00000 Uani C31a .7605(7) .5202(5) 1.1156(7) .042(11) 1.00000 Uani C32a .8259(8) .1455(5) 1.1269(7) .045(11) 1.00000 Uani C33a .9769(6) .2735(5) .4333(7) .038(10) 1.00000 Uani O1b .7090(4) .1136(3) .5427(4) .030(6) 1.00000 Uani N1b .9254(5) .4794(4) .8352(5) .022(7) 1.00000 Uani N2b .8105(5) .4029(4) .8600(5) .022(7) 1.00000 Uani N3b .7239(5) .4890(4) .8211(5) .032(8) 1.00000 Uani N4b .7228(5) .0828(4) .7666(5) .027(8) 1.00000 Uani N5b .7751(5) -.0144(4) .8347(6) .033(8) 1.00000 Uani N6b .7615(5) .0254(4) .6439(5) .027(8) 1.00000 Uani N7b .7090(5) .0274(4) .4823(6) .035(8) 1.00000 Uani C1b .9905(6) .5143(5) .8226(6) .027(9) 1.00000 Uani C2b .9952(7) .5875(5) .7885(7) .031(10) 1.00000 Uani C3b .9324(7) .6257(5) .7648(7) .035(10) 1.00000 Uani C4b .8669(6) .5915(5) .7757(6) .030(9) 1.00000 Uani C5b .8622(6) .5177(5) .8087(6) .025(9) 1.00000 Uani C6b .7990(6) .4739(4) .8278(6) .023(8) 1.00000 Uani C7b .7402(6) .3733(5) .8792(6) .028(9) 1.00000 Uani C8b .7175(6) .3036(5) .9191(6) .028(9) 1.00000 Uani C9b .6391(6) .2887(5) .9351(6) .027(9) 1.00000 Uani C10b .5848(6) .3435(5) .9079(7) .037(11) 1.00000 Uani C11b .6055(6) .4115(5) .8676(7) .036(10) 1.00000 Uani C12b .6827(6) .4262(5) .8530(6) .028(9) 1.00000 Uani C13b .6131(7) .2162(5) .9832(7) .035(10) 1.00000 Uani C14b .6580(6) .1533(5) .9452(7) .031(10) 1.00000 Uani C15b .6669(6) .1559(5) .8723(7) .031(10) 1.00000 Uani C16b .7055(6) .0942(5) .8395(7) .028(9) 1.00000 Uani C17b .7375(6) .0339(5) .8834(7) .030(10) 1.00000 Uani C18b .7294(6) .0295(5) .9609(8) .040(11) 1.00000 Uani C19b .6907(7) .0902(5) .9915(7) .035(10) 1.00000 Uani C20b .7657(6) .0171(5) .7670(7) .031(10) 1.00000 Uani C21b .7958(6) -.0108(5) .6976(7) .035(10) 1.00000 Uani C22b .8545(8) -.0707(5) .6817(8) .053(12) 1.00000 Uani C23b .8779(8) -.0887(6) .6102(8) .057(13) 1.00000 Uani C24b .8398(7) -.0533(6) .5588(8) .048(12) 1.00000 Uani C25b .7799(6) .0037(5) .5783(7) .030(9) 1.00000 Uani C26b .7301(6) .0490(5) .5302(7) .028(9) 1.00000 Uani C27b .7215(8) -.0494(6) .4700(8) .057(13) 1.00000 Uani C28b .6471(9) -.0741(6) .4715(9) .062(14) 1.00000 Uani C29b .6677(8) .0825(6) .4321(8) .047(12) 1.00000 Uani C30b .5793(9) .1006(7) .4750(11) .091(18) 1.00000 Uani C31b 1.0698(7) .6211(5) .7787(7) .041(11) 1.00000 Uani C32b .6886(7) .5594(5) .7859(7) .046(11) 1.00000 Uani C33b .8097(7) -.0891(5) .8601(8) .051(11) 1.00000 Uani O1c .5996(4) .0545(3) .6951(5) .028(6) 1.00000 Uani N1c 1.0291(5) .3437(4) .8978(5) .021(7) 1.00000 Uani N2c .9930(5) .3534(4) .7760(5) .025(8) 1.00000 Uani N3c 1.1159(5) .3272(4) .6961(5) .028(8) 1.00000 Uani N4c .6574(5) .2642(4) .7080(5) .028(8) 1.00000 Uani N5c .5581(5) .3543(4) .7315(5) .030(8) 1.00000 Uani N6c .5560(5) .1582(4) .7675(5) .026(8) 1.00000 Uani N7c .5464(5) -.0309(4) .7987(6) .037(8) 1.00000 Uani C1c 1.0417(6) .3389(5) .9619(7) .032(10) 1.00000 Uani C2c 1.1154(7) .3178(5) .9766(8) .041(11) 1.00000 Uani C3c 1.1809(7) .3028(6) .9141(8) .041(11) 1.00000 Uani C4c 1.1720(7) .3051(5) .8466(8) .042(11) 1.00000 Uani C5c 1.0939(6) .3244(4) .8367(7) .027(9) 1.00000 Uani C6c 1.0716(6) .3319(5) .7698(7) .028(9) 1.00000 Uani C7c .9881(6) .3650(5) .7037(7) .028(9) 1.00000 Uani C8c .9238(6) .3915(5) .6752(6) .023(9) 1.00000 Uani C9c .9376(6) .4029(5) .5990(7) .029(9) 1.00000 Uani C10c 1.0171(7) .3879(5) .5484(7) .037(10) 1.00000 Uani C11c 1.0811(7) .3592(5) .5751(7) .033(10) 1.00000 Uani C12c 1.0670(6) .3487(5) .6522(7) .027(9) 1.00000 Uani C13c .8712(6) .4387(5) .5623(6) .029(9) 1.00000 Uani C14c .7866(6) .4182(5) .6105(6) .030(9) 1.00000 Uani C15c .7699(6) .3458(5) .6365(6) .024(9) 1.00000 Uani C16c .6904(6) .3300(5) .6760(7) .031(9) 1.00000 Uani C17c .6275(6) .3874(5) .6905(6) .029(9) 1.00000 Uani C18c .6445(7) .4596(5) .6661(7) .033(10) 1.00000 Uani C19c .7229(6) .4737(5) .6254(6) .030(9) 1.00000 Uani C20c .5778(6) .2814(5) .7434(6) .027(9) 1.00000 Uani C21c .5244(6) .2241(5) .7855(7) .032(9) 1.00000 Uani C22c .4495(7) .2325(5) .8416(7) .035(10) 1.00000 Uani C23c .4052(7) .1742(6) .8751(7) .044(12) 1.00000 Uani C24c .4353(7) .1087(5) .8510(8) .038(11) 1.00000 Uani C25c .5123(6) .1020(5) .7992(6) .028(9) 1.00000 Uani C26c .5547(6) .0380(5) .7622(7) .031(10) 1.00000 Uani C27c .5894(7) -.0867(5) .7506(9) .051(12) 1.00000 Uani C28c .5425(9) -.0979(7) .7029(11) .076(17) 1.00000 Uani C29c .5086(7) -.0576(5) .8798(8) .044(11) 1.00000 Uani C30c .5620(9) -.0605(7) .9260(9) .063(15) 1.00000 Uani C31c 1.1217(7) .3101(7) 1.0541(8) .051(13) 1.00000 Uani C32c 1.2023(6) .2987(5) .6675(7) .037(10) 1.00000 Uani C33c .4767(6) .3936(5) .7550(7) .039(10) 1.00000 Uani S1d 1.05046(16) -.16016(12) .73908(17) .035(3) 1.00000 Uani O1d 1.0063(5) -.1270(4) .8038(5) .049(8) 1.00000 Uani O2d 1.0020(5) -.1902(4) .7093(5) .051(8) 1.00000 Uani O3d 1.1232(5) -.2050(4) .7454(5) .050(8) 1.00000 Uani C1d 1.0897(8) -.0833(6) .6616(8) .051(12) 1.00000 Uani F1d 1.1294(5) -.1054(4) .5955(5) .063(8) 1.00000 Uani F2d 1.1393(5) -.0507(4) .6782(5) .064(8) 1.00000 Uani F3d 1.0305(5) -.0336(3) .6499(5) .060(7) 1.00000 Uani S1e .64583(19) .63763(16) .9728(2) .050(3) 1.00000 Uani O1e .5853(6) .6178(6) .9493(7) .083(12) 1.00000 Uani O2e .6214(6) .6454(6) 1.0499(6) .080(11) 1.00000 Uani O3e .7248(5) .5971(5) .9476(6) .061(9) 1.00000 Uani C1e .6554(8) .7256(10) .9324(17) .12(3) 1.00000 Uani F1e .7016(7) .7605(5) .9498(9) .133(15) 1.00000 Uani F2e .6983(9) .7340(7) .8501(9) .173(17) 1.00000 Uani F3e .5890(6) .7700(5) .9314(8) .146(13) 1.00000 Uani S1f .23578(18) .08302(13) .7798(2) .046(3) 1.00000 Uani O1f .1748(6) .0403(4) .8385(6) .062(9) 1.00000 Uani O2f .2247(5) .1083(4) .7059(6) .064(9) 1.00000 Uani O3f .2613(5) .1361(4) .8055(6) .055(9) 1.00000 Uani C1f .3258(7) .0171(5) .7599(7) .037(11) 1.00000 Uani F1f .3893(5) .0477(4) .7100(5) .065(8) 1.00000 Uani F2f .3428(5) -.0145(4) .8237(5) .060(7) 1.00000 Uani F3f .3130(5) -.0361(4) .7336(5) .068(8) 1.00000 Uani S1g .7518(3) .7363(3) .6117(3) .082(5) 1.00000 Uani O1g .7750(9) .7972(8) .5668(9) .061(5) .50000 Uiso O2g .8117(9) .6750(8) .6130(10) .055(5) .50000 Uiso O3g .7183(10) .7420(8) .6951(10) .064(5) .50000 Uiso C1g .6762(7) .7127(6) .5822(7) .037(5) .50000 Uiso F1g .6212(12) .7681(11) .5733(11) .111(9) .50000 Uiso F2g .7050(9) .6898(8) .5213(9) .074(5) .50000 Uiso F3g .6432(7) .6481(5) .6397(7) .027(3) .50000 Uiso O1g' .7724(12) .7580(12) .5259(13) .112(8) .50000 Uiso O2g' .8111(15) .6808(15) .6409(14) .21(3) .50000 Uiso O3g' .7357(12) .8068(12) .6384(13) .128(10) .50000 Uiso C1g' .6540(8) .7098(7) .6303(8) .085(10) .50000 Uiso F1g' .6060(6) .7566(5) .6000(7) .019(3) .50000 Uiso F2g' .6236(11) .7018(10) .7077(11) .114(7) .50000 Uiso F3g' .6663(12) .6460(11) .6053(12) .120(9) .50000 Uiso S1h .7009(4) .5073(3) .3415(3) .0245(11) .50000 Uiso O1h .7316(11) .4503(10) .3013(10) .040(8) .50000 Uiso O2h .7038(8) .5823(7) .2940(8) .036(4) .50000 Uiso O3h .6203(10) .5045(9) .3896(10) .077(6) .50000 Uiso C1h .7659(7) .4941(6) .3989(7) .031(6) .50000 Uiso F1h .7369(10) .5465(8) .4428(9) .072(6) .50000 Uiso F2h .7789(9) .4281(7) .4389(8) .056(4) .50000 Uiso F3h .8408(11) .5043(9) .3541(10) .102(6) .50000 Uiso S1h' .7365(4) .5126(3) .3221(3) .0258(11) .50000 Uiso O1h' .7151(11) .4489(9) .3072(9) .033(7) .50000 Uiso O2h' .8090(10) .5341(8) .2704(9) .062(5) .50000 Uiso O3h' .6717(10) .5733(8) .3267(9) .054(5) .50000 Uiso C1h' .7635(8) .4817(7) .4099(7) .17(3) .50000 Uiso F1h' .8254(9) .4314(7) .4083(8) .064(5) .50000 Uiso F2h' .7006(10) .4509(8) .4645(10) .085(5) .50000 Uiso F3h' .7735(7) .5411(5) .4312(6) .021(3) .50000 Uiso O1i 1.1813(6) .1308(5) .9634(6) .061(3) 1.00000 Uiso C1i 1.0968(8) .1390(6) .9799(8) .049(3) 1.00000 Uiso N1j .4630(9) .5573(8) .8073(9) .099(5) 1.00000 Uiso C1j .4361(8) .5619(9) .8698(10) .085(5) 1.00000 Uiso C2j .4047(13) .5684(11) .9446(12) .123(7) 1.00000 Uiso N1k .3749(13) .7687(11) .8192(12) .154(8) 1.00000 Uiso C1k .4413(15) .7477(16) .8098(10) .177(12) 1.00000 Uiso C2k .5279(14) .7144(12) .8026(13) .129(8) 1.00000 Uiso H1a .83317 .48778 .98598 .05000 1.00000 Uiso H3a .74398 .38785 1.19710 .05000 1.00000 Uiso H4a .78630 .27053 1.15616 .05000 1.00000 Uiso H8a .96515 .21243 .80414 .05000 1.00000 Uiso H10a .94891 -.00209 .91027 .05000 1.00000 Uiso H11a .89047 .03255 1.02659 .05000 1.00000 Uiso H131a 1.06403 .06576 .77138 .05000 1.00000 Uiso H132a .99664 .02783 .77332 .05000 1.00000 Uiso H15a .87202 .10804 .73311 .05000 1.00000 Uiso H18a 1.07648 .21043 .53234 .05000 1.00000 Uiso H19a 1.10400 .14189 .65230 .05000 1.00000 Uiso H22a .86703 .26018 .38911 .05000 1.00000 Uiso H23a .75178 .30856 .32846 .05000 1.00000 Uiso H24a .62302 .32287 .40582 .05000 1.00000 Uiso H271a .48210 .42243 .54927 .05000 1.00000 Uiso H272a .56329 .38235 .50280 .05000 1.00000 Uiso H281a .48950 .35373 .43466 .05000 1.00000 Uiso H282a .40832 .39381 .48113 .05000 1.00000 Uiso H283a .46286 .44390 .43347 .05000 1.00000 Uiso H291a .44751 .26380 .67080 .05000 1.00000 Uiso H292a .38381 .33075 .62123 .05000 1.00000 Uiso H301a .38573 .24414 .55291 .05000 1.00000 Uiso H302a .44943 .17720 .60248 .05000 1.00000 Uiso H303a .35843 .21065 .63409 .05000 1.00000 Uiso H311a .79376 .55025 1.08621 .05000 1.00000 Uiso H312a .70397 .54748 1.10752 .05000 1.00000 Uiso H313a .76716 .51210 1.16654 .05000 1.00000 Uiso H321a .81439 .09932 1.12705 .05000 1.00000 Uiso H322a .86603 .13350 1.16016 .05000 1.00000 Uiso H323a .77592 .18397 1.14270 .05000 1.00000 Uiso H331a 1.02439 .27928 .44712 .05000 1.00000 Uiso H332a .99354 .24288 .39595 .05000 1.00000 Uiso H333a .93946 .32407 .41457 .05000 1.00000 Uiso H1b 1.04023 .47895 .84271 .05000 1.00000 Uiso H3b .92422 .67843 .73871 .05000 1.00000 Uiso H4b .81660 .62671 .75382 .05000 1.00000 Uiso H8b .76259 .25976 .93878 .05000 1.00000 Uiso H10b .53023 .34188 .91305 .05000 1.00000 Uiso H11b .56052 .45355 .84539 .05000 1.00000 Uiso H131b .62860 .20362 1.03255 .05000 1.00000 Uiso H132b .55470 .22747 .98494 .05000 1.00000 Uiso H15b .64331 .20570 .84062 .05000 1.00000 Uiso H18b .75488 -.02012 .99111 .05000 1.00000 Uiso H19b .68623 .08751 1.04344 .05000 1.00000 Uiso H22b .88401 -.10715 .72190 .05000 1.00000 Uiso H23b .92843 -.13041 .60281 .05000 1.00000 Uiso H24b .85253 -.06427 .50959 .05000 1.00000 Uiso H271b .75064 -.05092 .42123 .05000 1.00000 Uiso H272b .75514 -.08617 .50628 .05000 1.00000 Uiso H281b .61802 -.07257 .51982 .05000 1.00000 Uiso H282b .61353 -.03732 .43478 .05000 1.00000 Uiso H283b .65594 -.12544 .46271 .05000 1.00000 Uiso H291b .68552 .12713 .42025 .05000 1.00000 Uiso H292b .67018 .06437 .38807 .05000 1.00000 Uiso H301b .56049 .05576 .48674 .05000 1.00000 Uiso H302b .57584 .11853 .51892 .05000 1.00000 Uiso H303b .54840 .14097 .43745 .05000 1.00000 Uiso H311b 1.10392 .59373 .81715 .05000 1.00000 Uiso H312b 1.10107 .61474 .73192 .05000 1.00000 Uiso H313b 1.04833 .67535 .78053 .05000 1.00000 Uiso H321b .64324 .56037 .76300 .05000 1.00000 Uiso H322b .66860 .59374 .82036 .05000 1.00000 Uiso H323b .72768 .57638 .74858 .05000 1.00000 Uiso H331b .80370 -.09937 .91291 .05000 1.00000 Uiso H332b .78355 -.11817 .84302 .05000 1.00000 Uiso H333b .86726 -.10423 .84246 .05000 1.00000 Uiso H1c .99657 .35040 1.00043 .05000 1.00000 Uiso H3c 1.23634 .28911 .92568 .05000 1.00000 Uiso H4c 1.21689 .29392 .80961 .05000 1.00000 Uiso H8c .87008 .40284 .70239 .05000 1.00000 Uiso H10c 1.01675 .40001 .49508 .05000 1.00000 Uiso H11c 1.13437 .34531 .54763 .05000 1.00000 Uiso H131c .86037 .49378 .55349 .05000 1.00000 Uiso H132c .88198 .42171 .51656 .05000 1.00000 Uiso H15c .81527 .29979 .62818 .05000 1.00000 Uiso H18c .60086 .50539 .67598 .05000 1.00000 Uiso H19c .72412 .52592 .61051 .05000 1.00000 Uiso H22c .42660 .28169 .85694 .05000 1.00000 Uiso H23c .35732 .18409 .91060 .05000 1.00000 Uiso H24c .41138 .06744 .86598 .05000 1.00000 Uiso H271c .63301 -.06927 .72094 .05000 1.00000 Uiso H272c .61335 -.13634 .78238 .05000 1.00000 Uiso H281c .49965 -.11480 .73251 .05000 1.00000 Uiso H282c .51931 -.04773 .67106 .05000 1.00000 Uiso H283c .57143 -.13414 .67103 .05000 1.00000 Uiso H291c .45572 -.01895 .89013 .05000 1.00000 Uiso H292c .50193 -.10687 .88636 .05000 1.00000 Uiso H301c .61530 -.09816 .91498 .05000 1.00000 Uiso H302c .56909 -.01024 .91874 .05000 1.00000 Uiso H303c .53942 -.07589 .97463 .05000 1.00000 Uiso H311c 1.07288 .34486 1.07502 .05000 1.00000 Uiso H312c 1.12728 .25838 1.07949 .05000 1.00000 Uiso H313c 1.16818 .32271 1.05950 .05000 1.00000 Uiso H321c 1.20591 .29524 .61647 .05000 1.00000 Uiso H322c 1.22957 .33385 .67095 .05000 1.00000 Uiso H323c 1.22833 .24768 .69632 .05000 1.00000 Uiso H331c .47045 .44702 .75216 .05000 1.00000 Uiso H332c .44084 .39080 .72386 .05000 1.00000 Uiso H333c .46341 .36992 .80532 .05000 1.00000 Uiso H11i 1.08718 .09500 .96967 .05000 1.00000 Uiso H12i 1.08060 .14102 1.03145 .05000 1.00000 Uiso H13i 1.06469 .18677 .94947 .05000 1.00000 Uiso H21j .40658 .61642 .95297 .05000 1.00000 Uiso H23j .43807 .52519 .97737 .05000 1.00000 Uiso H22j .34924 .56815 .95293 .05000 1.00000 Uiso H22k .54886 .72510 .84225 .05000 1.00000 Uiso H21k .54979 .73912 .75496 .05000 1.00000 Uiso H23k .54470 .65897 .80619 .05000 1.00000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Lu .0176(3) .01309(18) .0323(4) -.00007(16) -.0089(3) -.00429(19) Os .0205(3) .00941(16) .0324(4) -.00119(14) -.0111(3) -.00052(17) O1a .023(4) .028(4) .029(5) .006(3) -.019(4) -.011(4) N1a .037(5) .013(3) .025(6) -.005(3) -.025(4) -.003(3) N2a .023(5) .008(3) .039(7) .000(3) -.020(4) -.005(4) N3a .035(5) .011(3) .038(7) -.000(3) -.022(5) .002(4) N4a .017(4) .012(3) .045(7) .006(3) -.014(4) -.006(4) N5a .019(5) .016(4) .050(7) .005(3) -.016(5) -.006(4) N6a .030(5) .010(3) .045(7) .005(3) -.022(5) -.012(4) N7a .029(5) .021(4) .056(8) .017(4) -.030(5) -.012(4) C1a .032(6) .011(4) .048(9) .004(4) -.021(6) .004(4) C2a .029(6) .024(4) .029(8) .001(4) -.017(5) -.005(5) C3a .043(7) .030(5) .045(9) -.001(5) -.013(6) -.010(5) C4a .045(7) .017(4) .041(8) -.004(4) -.026(6) -.001(5) C5a .032(6) .013(4) .044(8) -.004(4) -.019(6) -.002(4) C6a .024(6) .019(4) .031(8) -.002(4) -.019(5) -.002(4) C7a .023(5) .015(4) .036(8) -.004(4) -.019(5) -.002(4) C8a .031(6) .014(4) .050(9) -.003(4) -.028(6) .001(5) C9a .022(5) .017(4) .063(9) .004(4) -.024(6) -.010(5) C10a .042(7) .012(4) .062(10) -.004(4) -.025(7) -.005(5) C11a .043(6) .010(4) .039(8) .000(4) -.024(6) -.002(4) C12a .028(6) .016(4) .054(9) .001(4) -.026(6) -.005(5) C13a .028(6) .016(4) .045(8) .002(4) -.019(6) -.007(5) C14a .033(6) .008(4) .053(9) .006(4) -.025(6) -.016(4) C15a .015(5) .012(4) .037(8) .003(4) -.011(5) -.006(4) C16a .030(6) .015(4) .036(8) .001(4) -.018(5) -.009(4) C17a .036(6) .018(4) .027(7) -.002(4) -.017(5) .002(4) C18a .018(5) .023(4) .051(9) -.007(4) -.013(5) -.003(5) C19a .023(6) .019(4) .061(9) -.001(4) -.024(6) -.004(5) C20a .027(6) .012(4) .039(8) .001(4) -.011(5) -.008(4) C21a .025(6) .015(4) .036(8) -.003(4) -.015(5) -.007(4) C22a .034(6) .013(4) .035(8) -.004(4) -.009(6) .004(4) C23a .044(7) .019(4) .044(8) -.010(5) -.018(6) -.005(5) C24a .035(6) .020(4) .045(9) -.002(4) -.023(6) -.004(5) C25a .026(6) .013(4) .044(8) -.004(4) -.017(6) -.008(4) C26a .031(6) .016(4) .037(8) .002(4) -.015(6) -.004(5) C27a .039(7) .016(5) .109(13) .012(5) -.039(8) -.010(6) C28a .088(11) .039(6) .135(17) .004(7) -.093(11) .016(8) C29a .025(6) .042(6) .062(10) .016(5) -.015(6) -.021(6) C30a .022(6) .036(5) .055(10) .005(5) -.016(6) -.005(6) C31a .057(8) .022(5) .039(8) .004(5) -.023(7) -.006(5) C32a .067(8) .011(4) .047(9) -.003(5) -.017(7) .007(5) C33a .024(6) .020(4) .071(10) -.009(4) -.014(6) .001(5) O1b .033(4) .013(3) .039(5) .005(3) -.013(4) -.009(3) N1b .017(4) .013(3) .031(6) .006(3) -.011(4) -.008(4) N2b .022(5) .021(4) .018(6) .000(3) -.016(4) .005(4) N3b .031(5) .016(4) .042(7) .011(4) -.026(5) -.003(4) N4b .016(4) .021(4) .040(7) -.001(3) -.012(4) -.000(4) N5b .036(5) .017(4) .044(7) .002(4) -.028(5) -.002(4) N6b .024(5) .019(4) .039(7) -.001(3) -.022(5) -.002(4) N7b .041(6) .021(4) .040(7) .008(4) -.025(5) -.012(4) C1b .025(6) .017(4) .039(8) -.003(4) -.011(5) -.003(4) C2b .039(7) .017(4) .036(8) -.007(4) -.009(6) -.006(4) C3b .041(7) .012(4) .042(8) .001(4) -.011(6) .004(4) C4b .036(6) .012(4) .032(8) .001(4) -.006(6) .003(4) C5b .032(6) .017(4) .021(7) .000(4) -.010(5) -.001(4) C6b .028(6) .011(4) .025(7) .005(4) -.017(5) -.002(4) C7b .035(6) .029(5) .015(7) .000(4) -.011(5) -.006(4) C8b .032(6) .016(4) .034(8) -.000(4) -.019(5) -.004(4) C9b .035(6) .027(5) .024(7) -.008(4) -.015(5) -.006(5) C10b .028(6) .034(5) .050(9) -.003(5) -.017(6) -.009(5) C11b .025(6) .031(5) .052(9) .006(4) -.021(6) -.017(5) C12b .026(6) .025(5) .025(7) .005(4) -.012(5) -.006(5) C13b .028(6) .031(5) .046(9) -.005(5) -.011(6) -.007(5) C14b .029(6) .023(5) .041(9) -.008(4) -.010(6) -.003(5) C15b .035(6) .019(4) .039(9) -.004(4) -.019(6) .001(5) C16b .021(5) .021(4) .039(8) -.006(4) -.015(5) .003(5) C17b .028(6) .023(5) .042(9) -.010(4) -.016(6) .001(5) C18b .029(6) .028(5) .061(10) -.006(5) -.024(6) .002(5) C19b .037(7) .034(5) .033(8) -.013(5) -.016(6) .004(5) C20b .018(5) .015(4) .056(10) -.000(4) -.015(6) .001(5) C21b .020(6) .026(5) .056(9) .002(4) -.013(6) -.009(5) C22b .057(8) .021(5) .070(11) .018(5) -.043(8) -.006(6) C23b .061(9) .024(5) .075(11) .023(5) -.044(8) -.022(6) C24b .038(7) .034(5) .066(11) .010(5) -.030(7) -.015(6) C25b .034(6) .022(4) .034(8) -.003(4) -.014(6) -.009(5) C26b .028(6) .023(5) .030(8) -.002(4) -.007(5) -.008(5) C27b .067(9) .027(5) .077(11) .006(6) -.042(8) -.019(6) C28b .064(9) .029(6) .087(13) -.007(6) -.027(9) .002(7) C29b .050(8) .039(6) .051(10) .005(5) -.034(7) -.014(6) C30b .063(10) .057(8) .151(18) .027(7) -.072(11) -.042(9) C31b .035(7) .024(5) .063(10) -.012(5) -.012(6) .001(5) C32b .044(7) .016(4) .066(10) .011(4) -.036(7) .005(5) C33b .050(7) .018(4) .066(10) .008(5) -.029(7) .009(5) O1c .021(4) .019(3) .042(6) .002(3) -.012(4) -.008(3) N1c .039(5) .014(3) .012(6) -.001(3) -.020(5) -.002(3) N2c .022(5) .015(3) .039(7) .001(3) -.018(4) -.009(4) N3c .029(5) .018(4) .030(7) .002(4) -.013(5) -.002(4) N4c .030(5) .015(3) .038(6) .002(3) -.020(5) -.004(4) N5c .029(5) .013(3) .041(7) .008(3) -.013(5) -.010(4) N6c .023(5) .021(4) .032(6) .006(4) -.017(4) -.009(4) N7c .034(5) .019(4) .052(8) .001(4) -.015(5) -.003(4) C1c .031(6) .016(4) .050(9) -.005(4) -.014(6) -.006(5) C2c .028(6) .028(5) .064(10) .001(5) -.018(7) -.009(6) C3c .035(7) .036(6) .049(10) .002(5) -.031(7) -.005(6) C4c .029(6) .024(5) .068(11) .001(4) -.014(7) -.004(5) C5c .029(6) .010(4) .042(8) -.005(4) -.011(6) -.003(4) C6c .028(6) .016(4) .038(8) -.005(4) -.010(6) .000(4) C7c .034(6) .011(4) .040(8) -.008(4) -.010(6) -.002(4) C8c .023(6) .013(4) .033(8) -.001(4) -.017(5) -.003(4) C9c .028(6) .014(4) .043(9) -.005(4) -.014(6) .003(5) C10c .041(7) .027(5) .038(8) -.008(5) -.013(6) .006(5) C11c .033(6) .024(5) .041(9) -.004(4) -.003(6) -.013(5) C12c .024(6) .016(4) .039(8) -.004(4) -.003(6) -.006(4) C13c .042(7) .019(4) .029(7) -.006(4) -.024(6) .001(4) C14c .037(6) .022(4) .030(7) -.003(4) -.019(6) -.003(4) C15c .023(5) .023(4) .028(7) -.005(4) -.010(5) -.009(4) C16c .035(6) .016(4) .038(8) .003(4) -.022(6) .000(4) C17c .036(6) .023(5) .024(7) .002(4) -.014(6) -.005(4) C18c .038(7) .013(4) .049(9) -.002(4) -.018(6) -.010(5) C19c .036(6) .012(4) .040(8) -.000(4) -.017(6) -.003(4) C20c .029(6) .020(4) .030(7) -.001(4) -.011(5) -.005(4) C21c .026(6) .016(4) .052(9) .004(4) -.021(6) -.008(5) C22c .036(7) .029(5) .038(8) -.002(5) -.012(6) -.011(5) C23c .029(7) .052(6) .047(9) -.004(5) .003(6) -.024(6) C24c .028(6) .026(5) .063(10) -.008(5) -.006(6) -.014(5) C25c .027(6) .016(4) .041(8) -.000(4) -.020(5) -.008(4) C26c .025(6) .020(4) .048(9) -.002(4) -.020(6) -.006(5) C27c .045(8) .014(4) .093(12) .001(5) -.018(8) -.016(6) C28c .060(9) .041(6) .135(17) -.000(6) -.032(10) -.041(8) C29c .038(7) .028(5) .061(10) -.009(5) -.009(7) -.001(6) C30c .075(10) .057(7) .054(11) -.020(7) -.029(9) .005(7) C31c .038(7) .060(7) .054(10) .005(6) -.030(7) -.022(7) C32c .022(6) .031(5) .056(9) .001(4) -.011(6) -.012(5) C33c .017(6) .022(4) .065(10) .015(4) -.016(6) -.008(5) S1d .0338(15) .0205(10) .047(3) .0003(10) -.0147(14) -.0068(11) O1d .051(5) .037(4) .049(6) .000(4) -.005(5) -.010(4) O2d .055(5) .021(3) .077(7) .000(4) -.041(5) -.003(4) O3d .052(5) .033(4) .059(7) .012(4) -.032(5) -.017(4) C1d .048(8) .028(5) .068(11) .004(5) -.009(7) -.015(6) F1d .081(6) .034(3) .056(6) .000(4) .005(5) -.012(4) F2d .055(5) .038(4) .110(8) -.018(4) -.015(5) -.024(4) F3d .072(5) .016(3) .073(6) .011(3) -.027(5) -.000(3) S1e .0386(18) .0508(15) .051(3) -.0016(13) -.0137(17) -.0082(15) O1e .049(6) .121(8) .083(10) -.022(6) -.025(6) -.027(7) O2e .059(6) .092(6) .070(8) .035(5) -.031(6) -.051(6) O3e .045(6) .051(5) .068(8) .019(4) -.013(5) -.025(5) C1e .013(7) .080(10) .26(4) .006(7) -.038(12) -.034(14) F1e .079(7) .056(5) .243(17) .003(5) -.027(9) -.023(7) F2e .127(10) .107(8) .166(14) .041(8) .007(11) .047(9) F3e .068(7) .065(5) .233(15) .033(5) -.036(8) .030(7) S1f .0419(17) .0252(11) .065(3) -.0056(11) -.0173(17) .0019(13) O1f .059(6) .031(4) .087(8) -.003(4) -.006(6) -.015(5) O2f .059(6) .039(4) .086(9) -.001(4) -.047(6) .010(5) O3f .063(6) .023(4) .076(8) -.003(4) -.021(5) -.013(4) C1f .044(7) .027(5) .041(9) -.008(5) -.020(6) -.003(5) F1f .047(5) .048(4) .075(7) .005(4) -.009(5) -.002(4) F2f .068(5) .038(3) .061(6) .007(3) -.044(5) .003(4) F3f .086(6) .042(4) .074(7) .007(4) -.039(5) -.026(4) S1g .050(3) .070(3) .120(5) -.0212(19) .002(3) -.011(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Lu O1a . . 2.031(7) Lu N4a . . 2.788(8) Lu N6a . . 2.675(8) Lu O1b . . 2.338(8) Lu N4b . . 2.269(9) Lu N6b . . 2.314(7) Lu O1c . . 2.616(7) Lu N4c . . 2.517(8) Lu N6c . . 2.814(8) Os N1a . . 2.248(9) Os N2a . . 2.148(7) Os N1b . . 2.103(7) Os N2b . . 1.879(8) Os C6b . . 2.502(8) Os N1c . . 1.922(9) Os N2c . . 2.254(9) O1a C26a . . 1.271(11) N1a C1a . . 1.312(12) N1a C5a . . 1.437(11) N2a C6a . . 1.464(14) N2a C7a . . 1.363(12) N3a C6a . . 1.391(11) N3a C12a . . 1.412(15) N3a C32a . . 1.633(14) N4a C16a . . 1.314(14) N4a C20a . . 1.423(13) N5a C17a . . 1.261(14) N5a C20a . . 1.498(13) N5a C33a . . 1.696(14) N6a C21a . . 1.512(13) N6a C25a . . 1.178(14) N7a C26a . . 1.184(11) N7a C27a . . 1.445(12) N7a C29a . . 1.738(15) C1a C2a . . 1.512(16) C2a C3a . . 1.460(14) C2a C31a . . 1.454(14) C3a C4a . . 1.337(15) C4a C5a . . 1.546(16) C5a C6a . . 1.423(14) C7a C8a . . 1.506(16) C7a C12a . . 1.480(14) C8a C9a . . 1.338(13) C9a C10a . . 1.552(15) C9a C13a . . 1.603(16) C10a C11a . . 1.456(17) C11a C12a . . 1.382(13) C13a C14a . . 1.415(15) C14a C15a . . 1.380(15) C14a C19a . . 1.631(15) C15a C16a . . 1.316(15) C16a C17a . . 1.636(14) C17a C18a . . 1.383(15) C18a C19a . . 1.332(16) C20a C21a . . 1.306(15) C21a C22a . . 1.434(16) C22a C23a . . 1.254(16) C23a C24a . . 1.525(15) C24a C25a . . 1.444(16) C25a C26a . . 1.702(14) C27a C28a . . 1.42(3) C29a C30a . . 1.519(19) O1b C26b . . 1.228(11) N1b C1b . . 1.489(14) N1b C5b . . 1.220(12) N2b C6b . . 1.299(10) N2b C7b . . 1.504(14) N3b C6b . . 1.288(13) N3b C12b . . 1.564(13) N3b C32b . . 1.324(10) N4b C16b . . 1.428(16) N4b C20b . . 1.215(10) N5b C17b . . 1.393(14) N5b C20b . . 1.296(15) N5b C33b . . 1.337(10) N6b C21b . . 1.213(14) N6b C25b . . 1.367(16) N7b C26b . . 1.256(17) N7b C27b . . 1.478(15) N7b C29b . . 1.329(14) C1b C2b . . 1.412(12) C2b C3b . . 1.194(15) C2b C31b . . 1.635(17) C3b C4b . . 1.490(17) C4b C5b . . 1.419(12) C5b C6b . . 1.573(15) C7b C8b . . 1.511(13) C7b C12b . . 1.229(12) C8b C9b . . 1.487(16) C9b C10b . . 1.219(12) C9b C13b . . 1.626(14) C10b C11b . . 1.468(14) C11b C12b . . 1.465(16) C13b C14b . . 1.469(15) C14b C15b . . 1.366(18) C14b C19b . . 1.311(13) C15b C16b . . 1.378(14) C16b C17b . . 1.253(12) C17b C18b . . 1.446(19) C18b C19b . . 1.339(15) C20b C21b . . 1.493(18) C21b C22b . . 1.307(13) C22b C23b . . 1.44(3) C23b C24b . . 1.209(19) C24b C25b . . 1.303(13) C25b C26b . . 1.313(14) C27b C28b . . 1.55(3) C29b C30b . . 1.601(19) O1c C26c . . 1.411(13) N1c C1c . . 1.261(16) N1c C5c . . 1.505(13) N2c C6c . . 1.302(13) N2c C7c . . 1.359(16) N3c C6c . . 1.494(14) N3c C12c . . 1.211(15) N3c C32c . . 1.488(13) N4c C16c . . 1.522(13) N4c C20c . . 1.419(12) N5c C17c . . 1.583(14) N5c C20c . . 1.280(10) N5c C33c . . 1.424(12) N6c C21c . . 1.292(12) N6c C25c . . 1.492(13) N7c C26c . . 1.373(12) N7c C27c . . 1.495(16) N7c C29c . . 1.610(16) C1c C2c . . 1.288(16) C2c C3c . . 1.518(17) C2c C31c . . 1.47(3) C3c C4c . . 1.32(3) C4c C5c . . 1.341(16) C5c C6c . . 1.366(18) C7c C8c . . 1.239(15) C7c C12c . . 1.546(14) C8c C9c . . 1.406(16) C9c C10c . . 1.544(15) C9c C13c . . 1.356(15) C10c C11c . . 1.218(16) C11c C12c . . 1.425(17) C13c C14c . . 1.738(15) C14c C15c . . 1.464(13) C14c C19c . . 1.294(12) C15c C16c . . 1.573(14) C16c C17c . . 1.304(12) C17c C18c . . 1.462(14) C18c C19c . . 1.550(15) C20c C21c . . 1.666(14) C21c C22c . . 1.542(15) C22c C23c . . 1.537(17) C23c C24c . . 1.338(16) C24c C25c . . 1.527(15) C25c C26c . . 1.467(14) C27c C28c . . 1.44(3) C29c C30c . . 1.39(3) S1d O1d . . 1.498(9) S1d O2d . . 1.447(11) S1d O3d . . 1.281(8) S1d C1d . . 2.026(12) C1d F1d . . 1.418(16) C1d F2d . . 1.363(18) C1d F3d . . 1.152(12) S1e O1e . . 1.436(14) S1e O2e . . 1.490(12) S1e O3e . . 1.407(8) S1e C1e . . 1.719(18) C1e F1e . . 1.35(3) C1e F2e . . 1.62(4) C1e F3e . . 1.183(15) S1f O1f . . 1.685(9) S1f O2f . . 1.399(11) S1f O3f . . 1.462(11) S1f C1f . . 1.698(10) C1f F1f . . 1.529(14) C1f F2f . . 1.255(14) C1f F3f . . 1.345(16) S1g O1g . . 1.407(16) S1g O2g . . 1.271(13) S1g O3g . . 1.616(19) S1g C1g . . 1.781(16) C1g F1g . . 1.157(19) C1g F2g . . 1.30(3) C1g F3g . . 1.637(16) S1g O1g' . . 1.60(3) S1g O2g' . . 1.29(3) S1g O3g' . . 1.48(3) S1g C1g' . . 1.932(16) C1g' F1g' . . 1.113(15) C1g' F2g' . . 1.47(3) C1g' F3g' . . 1.35(3) S1h O1h . . 1.39(2) S1h O2h . . 1.505(13) S1h O3h . . 1.572(18) S1h C1h . . 1.649(15) C1h F1h . . 1.37(3) C1h F2h . . 1.264(16) C1h F3h . . 1.50(3) S1h' O1h' . . 1.50(3) S1h' O2h' . . 1.591(17) S1h' O3h' . . 1.322(14) S1h' C1h' . . 1.729(15) C1h' F1h' . . 1.178(16) C1h' F2h' . . 1.56(3) C1h' F3h' . . 1.38(2) O1i C1i . . 1.441(16) N1j C1j . . 1.22(3) C1j C2j . . 1.46(3) N1k C1k . . 1.10(4) C1k C2k . . 1.44(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O1a Lu N4a . . . 127.4(3) O1a Lu N6a . . . 76.9(3) O1a Lu O1b . . . 80.9(3) O1a Lu N4b . . . 133.2(3) O1a Lu N6b . . . 125.8(4) O1a Lu O1c . . . 73.8(3) O1a Lu N4c . . . 84.1(3) O1a Lu N6c . . . 67.5(3) N4a Lu N6a . . . 50.6(3) N4a Lu O1b . . . 79.1(3) N4a Lu N4b . . . 94.9(3) N4a Lu N6b . . . 82.5(3) N4a Lu O1c . . . 150.73(17) N4a Lu N4c . . . 80.9(3) N4a Lu N6c . . . 146.1(3) N6a Lu O1b . . . 62.5(3) N6a Lu N4b . . . 142.9(3) N6a Lu N6b . . . 110.0(3) N6a Lu O1c . . . 139.8(3) N6a Lu N4c . . . 77.9(3) N6a Lu N6c . . . 133.54(19) O1b Lu N4b . . . 132.2(3) O1b Lu N6b . . . 59.6(3) O1b Lu O1c . . . 86.0(3) O1b Lu N4c . . . 139.8(3) O1b Lu N6c . . . 134.7(3) N4b Lu N6b . . . 72.6(3) N4b Lu O1c . . . 76.7(3) N4b Lu N4c . . . 83.9(3) N4b Lu N6c . . . 65.8(3) N6b Lu O1c . . . 68.2(3) N6b Lu N4c . . . 149.8(3) N6b Lu N6c . . . 114.8(3) O1c Lu N4c . . . 125.0(3) O1c Lu N6c . . . 55.1(3) N4c Lu N6c . . . 69.9(3) N1a Os N2a . . . 69.1(3) N1a Os N1b . . . 105.8(3) N1a Os N2b . . . 80.8(4) N1a Os C6b . . . 90.1(3) N1a Os N1c . . . 102.8(4) N1a Os N2c . . . 174.1(3) N2a Os N1b . . . 174.2(3) N2a Os N2b . . . 86.0(3) N2a Os C6b . . . 116.4(3) N2a Os N1c . . . 99.1(3) N2a Os N2c . . . 108.4(3) N1b Os N2b . . . 90.3(3) N1b Os C6b . . . 59.8(3) N1b Os N1c . . . 84.8(3) N1b Os N2c . . . 76.9(3) N2b Os C6b . . . 30.5(3) N2b Os N1c . . . 174.6(3) N2b Os N2c . . . 104.6(4) C6b Os N1c . . . 144.5(3) C6b Os N2c . . . 95.8(3) N1c Os N2c . . . 72.0(4) C1a N1a C5a . . . 111.6(9) C6a N2a C7a . . . 103.6(7) C6a N3a C12a . . . 98.2(8) C6a N3a C32a . . . 131.2(9) C12a N3a C32a . . . 130.5(7) C16a N4a C20a . . . 93.5(8) C17a N5a C20a . . . 94.1(8) C17a N5a C33a . . . 125.2(9) C20a N5a C33a . . . 140.6(8) C21a N6a C25a . . . 115.0(10) C26a N7a C27a . . . 111.9(9) C26a N7a C29a . . . 119.7(8) C27a N7a C29a . . . 127.5(7) N1a C1a C2a . . . 123.4(8) C1a C2a C3a . . . 124.4(9) C1a C2a C31a . . . 117.9(8) C3a C2a C31a . . . 117.6(10) C2a C3a C4a . . . 114.4(11) C3a C4a C5a . . . 118.4(9) N1a C5a C4a . . . 127.7(8) N1a C5a C6a . . . 106.0(9) C4a C5a C6a . . . 126.2(8) N2a C6a N3a . . . 117.6(9) N2a C6a C5a . . . 117.5(8) N3a C6a C5a . . . 124.9(10) N2a C7a C8a . . . 126.0(8) N2a C7a C12a . . . 106.1(9) C8a C7a C12a . . . 127.9(8) C7a C8a C9a . . . 112.6(9) C8a C9a C10a . . . 119.1(11) C8a C9a C13a . . . 115.8(9) C10a C9a C13a . . . 125.0(8) C9a C10a C11a . . . 128.2(9) C10a C11a C12a . . . 111.7(9) N3a C12a C7a . . . 114.4(8) N3a C12a C11a . . . 125.1(9) C7a C12a C11a . . . 120.4(10) C9a C13a C14a . . . 124.7(7) C13a C14a C15a . . . 105.4(9) C13a C14a C19a . . . 126.4(10) C15a C14a C19a . . . 128.2(10) C14a C15a C16a . . . 103.4(9) N4a C16a C15a . . . 120.1(10) N4a C16a C17a . . . 112.4(9) C15a C16a C17a . . . 127.6(10) N5a C17a C16a . . . 112.5(9) N5a C17a C18a . . . 117.0(10) C16a C17a C18a . . . 130.5(10) C17a C18a C19a . . . 100.6(9) C14a C19a C18a . . . 129.7(10) N4a C20a N5a . . . 127.4(9) N4a C20a C21a . . . 114.0(9) N5a C20a C21a . . . 118.6(9) N6a C21a C20a . . . 105.8(9) N6a C21a C22a . . . 134.1(10) C20a C21a C22a . . . 120.1(10) C21a C22a C23a . . . 110.8(10) C22a C23a C24a . . . 114.5(11) C23a C24a C25a . . . 131.7(10) N6a C25a C24a . . . 113.7(9) N6a C25a C26a . . . 110.3(9) C24a C25a C26a . . . 135.4(10) O1a C26a N7a . . . 107.5(9) O1a C26a C25a . . . 127.9(7) N7a C26a C25a . . . 124.5(8) N7a C27a C28a . . . 104.6(11) N7a C29a C30a . . . 116.7(10) C1b N1b C5b . . . 117.7(7) C6b N2b C7b . . . 119.6(8) C6b N3b C12b . . . 120.0(7) C6b N3b C32b . . . 113.9(9) C12b N3b C32b . . . 126.1(9) C16b N4b C20b . . . 108.5(9) C17b N5b C20b . . . 115.3(7) C17b N5b C33b . . . 119.4(10) C20b N5b C33b . . . 124.9(10) C21b N6b C25b . . . 124.5(8) C26b N7b C27b . . . 132.2(9) C26b N7b C29b . . . 116.0(9) C27b N7b C29b . . . 111.8(11) N1b C1b C2b . . . 133.8(8) C1b C2b C3b . . . 108.3(11) C1b C2b C31b . . . 130.1(9) C3b C2b C31b . . . 121.5(9) C2b C3b C4b . . . 118.8(9) C3b C4b C5b . . . 133.1(9) N1b C5b C4b . . . 108.1(10) N1b C5b C6b . . . 111.8(7) C4b C5b C6b . . . 139.7(9) N2b C6b N3b . . . 94.8(8) N2b C6b C5b . . . 127.7(8) N3b C6b C5b . . . 137.6(7) N2b C7b C8b . . . 141.9(8) N2b C7b C12b . . . 105.4(9) C8b C7b C12b . . . 112.7(10) C7b C8b C9b . . . 132.3(8) C8b C9b C10b . . . 111.5(9) C8b C9b C13b . . . 132.5(8) C10b C9b C13b . . . 116.0(10) C9b C10b C11b . . . 117.2(11) C10b C11b C12b . . . 130.9(8) N3b C12b C7b . . . 100.0(10) N3b C12b C11b . . . 144.4(7) C7b C12b C11b . . . 115.3(9) C9b C13b C14b . . . 104.5(9) C13b C14b C15b . . . 127.3(8) C13b C14b C19b . . . 110.8(11) C15b C14b C19b . . . 121.9(10) C14b C15b C16b . . . 125.2(8) N4b C16b C15b . . . 135.4(8) N4b C16b C17b . . . 111.4(9) C15b C16b C17b . . . 113.0(12) N5b C17b C16b . . . 99.3(10) N5b C17b C18b . . . 138.0(8) C16b C17b C18b . . . 122.8(10) C17b C18b C19b . . . 123.0(9) C14b C19b C18b . . . 113.9(12) N4b C20b N5b . . . 105.5(11) N4b C20b C21b . . . 120.6(10) N5b C20b C21b . . . 133.9(7) N6b C21b C20b . . . 118.7(8) N6b C21b C22b . . . 109.3(12) C20b C21b C22b . . . 132.0(11) C21b C22b C23b . . . 125.3(12) C22b C23b C24b . . . 123.2(11) C23b C24b C25b . . . 108.9(14) N6b C25b C24b . . . 128.3(11) N6b C25b C26b . . . 113.1(8) C24b C25b C26b . . . 118.5(12) O1b C26b N7b . . . 128.6(9) O1b C26b C25b . . . 106.8(11) N7b C26b C25b . . . 124.5(9) N7b C27b C28b . . . 119.4(9) N7b C29b C30b . . . 99.4(10) C1c N1c C5c . . . 125.0(9) C6c N2c C7c . . . 94.3(9) C6c N3c C12c . . . 108.6(9) C6c N3c C32c . . . 135.0(9) C12c N3c C32c . . . 116.3(10) C16c N4c C20c . . . 117.9(7) C17c N5c C20c . . . 114.8(7) C17c N5c C33c . . . 129.7(7) C20c N5c C33c . . . 115.5(9) C21c N6c C25c . . . 116.2(8) C26c N7c C27c . . . 106.5(9) C26c N7c C29c . . . 131.7(9) C27c N7c C29c . . . 121.5(8) N1c C1c C2c . . . 118.2(11) C1c C2c C3c . . . 117.0(13) C1c C2c C31c . . . 112.6(11) C3c C2c C31c . . . 130.3(11) C2c C3c C4c . . . 127.8(12) C3c C4c C5c . . . 111.3(11) N1c C5c C4c . . . 120.5(12) N1c C5c C6c . . . 118.8(9) C4c C5c C6c . . . 120.6(11) N2c C6c N3c . . . 118.5(11) N2c C6c C5c . . . 106.9(10) N3c C6c C5c . . . 134.4(10) N2c C7c C8c . . . 124.2(10) N2c C7c C12c . . . 118.8(9) C8c C7c C12c . . . 116.9(11) C7c C8c C9c . . . 111.4(10) C8c C9c C10c . . . 130.9(10) C8c C9c C13c . . . 116.0(9) C10c C9c C13c . . . 112.8(10) C9c C10c C11c . . . 119.1(11) C10c C11c C12c . . . 109.9(10) N3c C12c C7c . . . 99.7(10) N3c C12c C11c . . . 128.4(10) C7c C12c C11c . . . 131.8(10) C9c C13c C14c . . . 112.1(8) C13c C14c C15c . . . 131.3(7) C13c C14c C19c . . . 119.2(8) C15c C14c C19c . . . 109.3(9) C14c C15c C16c . . . 129.9(7) N4c C16c C15c . . . 140.7(7) N4c C16c C17c . . . 100.2(9) C15c C16c C17c . . . 119.1(9) N5c C17c C16c . . . 107.8(8) N5c C17c C18c . . . 141.0(8) C16c C17c C18c . . . 111.2(10) C17c C18c C19c . . . 128.6(8) C14c C19c C18c . . . 121.9(8) N4c C20c N5c . . . 99.2(8) N4c C20c C21c . . . 130.5(7) N5c C20c C21c . . . 130.2(8) N6c C21c C20c . . . 110.5(8) N6c C21c C22c . . . 115.4(9) C20c C21c C22c . . . 134.0(8) C21c C22c C23c . . . 128.2(9) C22c C23c C24c . . . 115.0(10) C23c C24c C25c . . . 114.1(10) N6c C25c C24c . . . 130.6(8) N6c C25c C26c . . . 104.1(8) C24c C25c C26c . . . 124.9(9) O1c C26c N7c . . . 128.6(9) O1c C26c C25c . . . 116.6(8) N7c C26c C25c . . . 114.9(10) N7c C27c C28c . . . 117.5(10) N7c C29c C30c . . . 106.1(10) O1d S1d O2d . . . 111.8(5) O1d S1d O3d . . . 116.6(6) O1d S1d C1d . . . 111.6(5) O2d S1d O3d . . . 113.6(5) O2d S1d C1d . . . 110.8(6) O3d S1d C1d . . . 90.7(5) S1d C1d F1d . . . 118.1(8) S1d C1d F2d . . . 119.8(10) S1d C1d F3d . . . 102.0(9) F1d C1d F2d . . . 102.2(10) F1d C1d F3d . . . 109.1(12) F2d C1d F3d . . . 104.7(10) O1e S1e O2e . . . 107.9(7) O1e S1e O3e . . . 112.9(7) O1e S1e C1e . . . 117.1(10) O2e S1e O3e . . . 123.0(6) O2e S1e C1e . . . 101.6(11) O3e S1e C1e . . . 93.7(7) S1e C1e F1e . . . 128.4(18) S1e C1e F2e . . . 116.3(15) S1e C1e F3e . . . 106.4(12) F1e C1e F2e . . . 89.9(13) F1e C1e F3e . . . 106.4(17) F2e C1e F3e . . . 107.6(19) O1f S1f O2f . . . 121.6(6) O1f S1f O3f . . . 116.9(6) O1f S1f C1f . . . 110.5(5) O2f S1f O3f . . . 110.6(6) O2f S1f C1f . . . 90.3(6) O3f S1f C1f . . . 101.7(6) S1f C1f F1f . . . 116.6(6) S1f C1f F2f . . . 98.1(8) S1f C1f F3f . . . 109.3(9) F1f C1f F2f . . . 115.9(11) F1f C1f F3f . . . 110.6(9) F2f C1f F3f . . . 105.2(8) O1g S1g O2g . . . 108.8(10) O1g S1g O3g . . . 117.9(10) O1g S1g C1g . . . 116.8(9) O2g S1g O3g . . . 107.1(10) O2g S1g C1g . . . 102.3(10) O3g S1g C1g . . . 102.6(8) S1g C1g F1g . . . 106.7(15) S1g C1g F2g . . . 107.9(11) S1g C1g F3g . . . 115.6(9) F1g C1g F2g . . . 110.5(15) F1g C1g F3g . . . 106.5(13) F2g C1g F3g . . . 109.6(12) O1g' S1g O2g' . . . 110.7(13) O1g' S1g O3g' . . . 105.6(12) O1g' S1g C1g' . . . 108.4(11) O2g' S1g O3g' . . . 111.9(17) O2g' S1g C1g' . . . 111.4(14) O3g' S1g C1g' . . . 108.6(10) S1g C1g' F1g' . . . 109.3(11) S1g C1g' F2g' . . . 111.5(13) S1g C1g' F3g' . . . 110.1(11) F1g' C1g' F2g' . . . 106.7(12) F1g' C1g' F3g' . . . 107.0(17) F2g' C1g' F3g' . . . 112.0(15) O1h S1h O2h . . . 109.7(10) O1h S1h O3h . . . 112.7(12) O1h S1h C1h . . . 108.9(9) O2h S1h O3h . . . 118.7(8) O2h S1h C1h . . . 100.1(9) O3h S1h C1h . . . 105.6(9) S1h C1h F1h . . . 111.5(10) S1h C1h F2h . . . 109.4(12) S1h C1h F3h . . . 106.6(11) F1h C1h F2h . . . 108.1(12) F1h C1h F3h . . . 109.0(14) F2h C1h F3h . . . 112.3(11) O1h' S1h' O2h' . . . 116.1(10) O1h' S1h' O3h' . . . 111.0(11) O1h' S1h' C1h' . . . 105.2(9) O2h' S1h' O3h' . . . 112.1(9) O2h' S1h' C1h' . . . 108.2(9) O3h' S1h' C1h' . . . 103.0(9) S1h' C1h' F1h' . . . 106.4(12) S1h' C1h' F2h' . . . 112.8(12) S1h' C1h' F3h' . . . 108.8(9) F1h' C1h' F2h' . . . 108.6(12) F1h' C1h' F3h' . . . 109.9(15) F2h' C1h' F3h' . . . 110.3(12) N1j C1j C2j . . . 179(3) N1k C1k C2k . . . 175(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5a N1a C1a C2a . . . . 1.2(15) C1a N1a C5a C4a . . . . .0(16) C1a N1a C5a C6a . . . . 176.4(10) C7a N2a C6a N3a . . . . -.4(12) C7a N2a C6a C5a . . . . -177.2(10) C6a N2a C7a C8a . . . . -179.8(10) C6a N2a C7a C12a . . . . -.6(10) C12a N3a C6a N2a . . . . 1.2(11) C12a N3a C6a C5a . . . . 177.8(11) C32a N3a C6a N2a . . . . -179.0(10) C32a N3a C6a C5a . . . . -2.5(18) C6a N3a C12a C7a . . . . -1.5(11) C6a N3a C12a C11a . . . . 179.7(11) C32a N3a C12a C7a . . . . 178.7(10) C32a N3a C12a C11a . . . . -.1(18) C20a N4a C16a C15a . . . . 178.8(9) C20a N4a C16a C17a . . . . -2.5(9) C16a N4a C20a N5a . . . . 2.4(11) C16a N4a C20a C21a . . . . -175.8(9) C20a N5a C17a C16a . . . . -.9(9) C20a N5a C17a C18a . . . . 179.9(9) C33a N5a C17a C16a . . . . 176.4(8) C33a N5a C17a C18a . . . . -2.8(14) C17a N5a C20a N4a . . . . -.9(12) C17a N5a C20a C21a . . . . 177.2(10) C33a N5a C20a N4a . . . . -177.5(10) C33a N5a C20a C21a . . . . .6(17) C25a N6a C21a C20a . . . . 179.4(9) C25a N6a C21a C22a . . . . -3.3(15) C21a N6a C25a C24a . . . . .4(12) C21a N6a C25a C26a . . . . 172.7(7) C27a N7a C26a O1a . . . . 165.4(11) C27a N7a C26a C25a . . . . -17.6(18) C29a N7a C26a O1a . . . . -4.6(16) C29a N7a C26a C25a . . . . 172.5(11) C26a N7a C27a C28a . . . . 117.2(13) C29a N7a C27a C28a . . . . -73.8(16) C26a N7a C29a C30a . . . . -72.1(15) C27a N7a C29a C30a . . . . 119.7(13) N1a C1a C2a C3a . . . . -.6(18) N1a C1a C2a C31a . . . . 177.8(11) C1a C2a C3a C4a . . . . -1.3(17) C31a C2a C3a C4a . . . . -179.7(11) C2a C3a C4a C5a . . . . 2.3(16) C3a C4a C5a N1a . . . . -2.0(18) C3a C4a C5a C6a . . . . -177.7(12) N1a C5a C6a N2a . . . . -1.6(13) N1a C5a C6a N3a . . . . -178.2(10) C4a C5a C6a N2a . . . . 174.8(10) C4a C5a C6a N3a . . . . -1.8(18) N2a C7a C8a C9a . . . . 178.3(10) C12a C7a C8a C9a . . . . -.7(16) N2a C7a C12a N3a . . . . 1.4(12) N2a C7a C12a C11a . . . . -179.8(10) C8a C7a C12a N3a . . . . -179.4(10) C8a C7a C12a C11a . . . . -.6(17) C7a C8a C9a C10a . . . . 1.5(15) C7a C8a C9a C13a . . . . -177.1(9) C8a C9a C10a C11a . . . . -1.4(18) C13a C9a C10a C11a . . . . 177.0(11) C8a C9a C13a C14a . . . . -41.4(16) C10a C9a C13a C14a . . . . 140.2(11) C9a C10a C11a C12a . . . . .1(17) C10a C11a C12a N3a . . . . 179.4(10) C10a C11a C12a C7a . . . . .8(15) C9a C13a C14a C15a . . . . -65.6(13) C9a C13a C14a C19a . . . . 117.4(11) C13a C14a C15a C16a . . . . -175.9(8) C19a C14a C15a C16a . . . . 1.0(13) C13a C14a C19a C18a . . . . 176.0(11) C15a C14a C19a C18a . . . . -.3(17) C14a C15a C16a N4a . . . . 177.5(9) C14a C15a C16a C17a . . . . -1.0(13) N4a C16a C17a N5a . . . . 2.6(11) N4a C16a C17a C18a . . . . -178.3(10) C15a C16a C17a N5a . . . . -178.8(10) C15a C16a C17a C18a . . . . .3(16) N5a C17a C18a C19a . . . . 179.6(9) C16a C17a C18a C19a . . . . .5(14) C17a C18a C19a C14a . . . . -.5(14) N4a C20a C21a N6a . . . . 17.6(11) N4a C20a C21a C22a . . . . -160.1(9) N5a C20a C21a N6a . . . . -160.8(8) N5a C20a C21a C22a . . . . 21.5(14) N6a C21a C22a C23a . . . . 2.1(15) C20a C21a C22a C23a . . . . 179.1(10) C21a C22a C23a C24a . . . . 1.2(13) C22a C23a C24a C25a . . . . -4.2(16) C23a C24a C25a N6a . . . . 3.1(16) C23a C24a C25a C26a . . . . -166.6(10) N6a C25a C26a O1a . . . . -37.6(16) N6a C25a C26a N7a . . . . 146.0(13) C24a C25a C26a O1a . . . . 132.3(12) C24a C25a C26a N7a . . . . -44.1(18) C5b N1b C1b C2b . . . . 4.7(18) C1b N1b C5b C4b . . . . -4.5(13) C1b N1b C5b C6b . . . . -179.0(9) C7b N2b C6b N3b . . . . -4.5(12) C7b N2b C6b C5b . . . . 174.8(10) C6b N2b C7b C8b . . . . -173.6(14) C6b N2b C7b C12b . . . . 5.4(14) C12b N3b C6b N2b . . . . 2.5(12) C12b N3b C6b C5b . . . . -176.6(12) C32b N3b C6b N2b . . . . -177.2(10) C32b N3b C6b C5b . . . . 3.7(19) C6b N3b C12b C7b . . . . .4(14) C6b N3b C12b C11b . . . . 172.2(16) C32b N3b C12b C7b . . . . -180.0(12) C32b N3b C12b C11b . . . . -8(3) C20b N4b C16b C15b . . . . 173.7(13) C20b N4b C16b C17b . . . . -1.3(13) C16b N4b C20b N5b . . . . 1.6(12) C16b N4b C20b C21b . . . . -178.1(10) C20b N5b C17b C16b . . . . .8(13) C20b N5b C17b C18b . . . . -179.1(13) C33b N5b C17b C16b . . . . -172.2(11) C33b N5b C17b C18b . . . . 8(2) C17b N5b C20b N4b . . . . -1.6(14) C17b N5b C20b C21b . . . . 178.0(12) C33b N5b C20b N4b . . . . 171.0(11) C33b N5b C20b C21b . . . . -9(2) C25b N6b C21b C20b . . . . -175.9(10) C25b N6b C21b C22b . . . . 3.0(16) C21b N6b C25b C24b . . . . -7.0(19) C21b N6b C25b C26b . . . . 174.8(11) C27b N7b C26b O1b . . . . -169.7(11) C27b N7b C26b C25b . . . . 9.1(19) C29b N7b C26b O1b . . . . 10.5(17) C29b N7b C26b C25b . . . . -170.6(11) C26b N7b C27b C28b . . . . 118.8(15) C29b N7b C27b C28b . . . . -61.4(15) C26b N7b C29b C30b . . . . -82.7(13) C27b N7b C29b C30b . . . . 97.4(12) N1b C1b C2b C3b . . . . -2.0(19) N1b C1b C2b C31b . . . . 178.7(11) C1b C2b C3b C4b . . . . .6(16) C31b C2b C3b C4b . . . . 180.0(10) C2b C3b C4b C5b . . . . -2(2) C3b C4b C5b N1b . . . . 4.2(18) C3b C4b C5b C6b . . . . 176.2(12) N1b C5b C6b N2b . . . . -7.8(16) N1b C5b C6b N3b . . . . 171.1(13) C4b C5b C6b N2b . . . . -179.7(13) C4b C5b C6b N3b . . . . 0(3) N2b C7b C8b C9b . . . . 175.7(13) C12b C7b C8b C9b . . . . -3.2(19) N2b C7b C12b N3b . . . . -2.8(11) N2b C7b C12b C11b . . . . -177.5(10) C8b C7b C12b N3b . . . . 176.6(9) C8b C7b C12b C11b . . . . 1.8(16) C7b C8b C9b C10b . . . . 2.9(19) C7b C8b C9b C13b . . . . -174.5(12) C8b C9b C10b C11b . . . . -1.3(17) C13b C9b C10b C11b . . . . 176.6(11) C8b C9b C13b C14b . . . . -64.8(16) C10b C9b C13b C14b . . . . 117.8(12) C9b C10b C11b C12b . . . . 0(3) C10b C11b C12b N3b . . . . -172.0(14) C10b C11b C12b C7b . . . . 0(2) C9b C13b C14b C15b . . . . -44.9(16) C9b C13b C14b C19b . . . . 135.2(11) C13b C14b C15b C16b . . . . -175.7(12) C19b C14b C15b C16b . . . . 4.2(19) C13b C14b C19b C18b . . . . 177.0(11) C15b C14b C19b C18b . . . . -3.0(18) C14b C15b C16b N4b . . . . -179.4(12) C14b C15b C16b C17b . . . . -4.5(17) N4b C16b C17b N5b . . . . .2(12) N4b C16b C17b C18b . . . . -179.8(10) C15b C16b C17b N5b . . . . -175.9(10) C15b C16b C17b C18b . . . . 4.0(17) N5b C17b C18b C19b . . . . 176.3(13) C16b C17b C18b C19b . . . . -3.6(19) C17b C18b C19b C14b . . . . 2.7(18) N4b C20b C21b N6b . . . . -18.6(17) N4b C20b C21b C22b . . . . 162.7(13) N5b C20b C21b N6b . . . . 161.8(12) N5b C20b C21b C22b . . . . -17(3) N6b C21b C22b C23b . . . . 3.3(18) C20b C21b C22b C23b . . . . -177.9(12) C21b C22b C23b C24b . . . . -8(3) C22b C23b C24b C25b . . . . 3.7(19) C23b C24b C25b N6b . . . . 2.7(19) C23b C24b C25b C26b . . . . -179.2(12) N6b C25b C26b O1b . . . . 32.9(13) N6b C25b C26b N7b . . . . -146.1(11) C24b C25b C26b O1b . . . . -145.5(11) C24b C25b C26b N7b . . . . 35.5(17) C5c N1c C1c C2c . . . . 1.8(13) C1c N1c C5c C4c . . . . -4.6(13) C1c N1c C5c C6c . . . . 179.7(9) C7c N2c C6c N3c . . . . -2.1(10) C7c N2c C6c C5c . . . . 173.0(8) C6c N2c C7c C8c . . . . -175.6(10) C6c N2c C7c C12c . . . . 1.0(10) C12c N3c C6c N2c . . . . 2.9(12) C12c N3c C6c C5c . . . . -170.6(10) C32c N3c C6c N2c . . . . -172.6(10) C32c N3c C6c C5c . . . . 13.9(17) C6c N3c C12c C7c . . . . -1.7(9) C6c N3c C12c C11c . . . . 175.1(9) C32c N3c C12c C7c . . . . 174.7(8) C32c N3c C12c C11c . . . . -8.4(15) C20c N4c C16c C15c . . . . 176.2(14) C20c N4c C16c C17c . . . . -2.5(14) C16c N4c C20c N5c . . . . 3.5(13) C16c N4c C20c C21c . . . . -178.4(11) C20c N5c C17c C16c . . . . 1.9(15) C20c N5c C17c C18c . . . . -175.6(15) C33c N5c C17c C16c . . . . -175.9(12) C33c N5c C17c C18c . . . . 7(3) C17c N5c C20c N4c . . . . -3.1(13) C17c N5c C20c C21c . . . . 178.8(11) C33c N5c C20c N4c . . . . 175.1(10) C33c N5c C20c C21c . . . . -3.0(18) C25c N6c C21c C20c . . . . -177.7(9) C25c N6c C21c C22c . . . . 4.4(14) C21c N6c C25c C24c . . . . -.7(17) C21c N6c C25c C26c . . . . 172.5(10) C27c N7c C26c O1c . . . . -4.5(16) C27c N7c C26c C25c . . . . 176.8(10) C29c N7c C26c O1c . . . . 169.1(11) C29c N7c C26c C25c . . . . -9.7(17) C26c N7c C27c C28c . . . . -93.4(13) C29c N7c C27c C28c . . . . 92.2(13) C26c N7c C29c C30c . . . . -70.5(13) C27c N7c C29c C30c . . . . 102.3(12) N1c C1c C2c C3c . . . . 1.8(14) N1c C1c C2c C31c . . . . -176.4(9) C1c C2c C3c C4c . . . . -3.5(16) C31c C2c C3c C4c . . . . 174.4(11) C2c C3c C4c C5c . . . . .8(15) C3c C4c C5c N1c . . . . 2.8(12) C3c C4c C5c C6c . . . . 178.4(9) N1c C5c C6c N2c . . . . -2.1(11) N1c C5c C6c N3c . . . . 171.9(8) C4c C5c C6c N2c . . . . -177.8(8) C4c C5c C6c N3c . . . . -3.8(15) N2c C7c C8c C9c . . . . 175.2(9) C12c C7c C8c C9c . . . . -1.5(12) N2c C7c C12c N3c . . . . .7(11) N2c C7c C12c C11c . . . . -176.0(10) C8c C7c C12c N3c . . . . 177.5(9) C8c C7c C12c C11c . . . . .8(15) C7c C8c C9c C10c . . . . .1(15) C7c C8c C9c C13c . . . . -173.7(9) C8c C9c C10c C11c . . . . 2.8(17) C13c C9c C10c C11c . . . . 176.7(11) C8c C9c C13c C14c . . . . -31.9(12) C10c C9c C13c C14c . . . . 153.2(9) C9c C10c C11c C12c . . . . -3.0(14) C10c C11c C12c N3c . . . . -173.9(11) C10c C11c C12c C7c . . . . 1.9(16) C9c C13c C14c C15c . . . . -61.3(16) C9c C13c C14c C19c . . . . 122.6(12) C13c C14c C15c C16c . . . . -175.8(11) C19c C14c C15c C16c . . . . .6(18) C13c C14c C19c C18c . . . . 178.0(11) C15c C14c C19c C18c . . . . 1.1(17) C14c C15c C16c N4c . . . . -179.6(13) C14c C15c C16c C17c . . . . -1.0(19) N4c C16c C17c N5c . . . . .4(12) N4c C16c C17c C18c . . . . 178.7(10) C15c C16c C17c N5c . . . . -178.7(10) C15c C16c C17c C18c . . . . -.4(16) N5c C17c C18c C19c . . . . 179.6(13) C16c C17c C18c C19c . . . . 2.2(19) C17c C18c C19c C14c . . . . -3(3) N4c C20c C21c N6c . . . . -16.8(17) N4c C20c C21c C22c . . . . 160.5(12) N5c C20c C21c N6c . . . . 160.7(12) N5c C20c C21c C22c . . . . -22(3) N6c C21c C22c C23c . . . . -4.0(18) C20c C21c C22c C23c . . . . 178.8(12) C21c C22c C23c C24c . . . . -1.3(18) C22c C23c C24c C25c . . . . 4.7(16) C23c C24c C25c N6c . . . . -4.6(18) C23c C24c C25c C26c . . . . -176.5(11) N6c C25c C26c O1c . . . . -21.5(13) N6c C25c C26c N7c . . . . 157.4(10) C24c C25c C26c O1c . . . . 152.2(10) C24c C25c C26c N7c . . . . -28.9(16) O1d S1d C1d F1d . . . . -177.0(9) O1d S1d C1d F2d . . . . 57.4(9) O1d S1d C1d F3d . . . . -57.5(12) O2d S1d C1d F1d . . . . -51.7(10) O2d S1d C1d F2d . . . . -177.3(7) O2d S1d C1d F3d . . . . 67.8(11) O3d S1d C1d F1d . . . . 63.9(11) O3d S1d C1d F2d . . . . -61.7(9) O3d S1d C1d F3d . . . . -176.6(11) O1e S1e C1e F1e . . . . 172.9(16) O1e S1e C1e F2e . . . . -74.3(12) O1e S1e C1e F3e . . . . 45(3) O2e S1e C1e F1e . . . . 55.7(19) O2e S1e C1e F2e . . . . 168.5(12) O2e S1e C1e F3e . . . . -72(3) O3e S1e C1e F1e . . . . -69(2) O3e S1e C1e F2e . . . . 43.8(14) O3e S1e C1e F3e . . . . 163(3) O1f S1f C1f F1f . . . . -177.2(9) O1f S1f C1f F2f . . . . -52.8(10) O1f S1f C1f F3f . . . . 56.5(10) O2f S1f C1f F1f . . . . 58.7(10) O2f S1f C1f F2f . . . . -176.9(9) O2f S1f C1f F3f . . . . -67.6(9) O3f S1f C1f F1f . . . . -52.4(11) O3f S1f C1f F2f . . . . 72.0(9) O3f S1f C1f F3f . . . . -178.7(8) O1g S1g C1g F1g . . . . -55.2(15) O1g S1g C1g F2g . . . . 63.5(11) O1g S1g C1g F3g . . . . -173.4(9) O2g S1g C1g F1g . . . . -173.8(14) O2g S1g C1g F2g . . . . -55.1(12) O2g S1g C1g F3g . . . . 68.0(11) O3g S1g C1g F1g . . . . 75.3(13) O3g S1g C1g F2g . . . . -166.0(9) O3g S1g C1g F3g . . . . -42.9(9) O1g' S1g C1g' F1g' . . . . -52.6(15) O1g' S1g C1g' F2g' . . . . -170.3(11) O1g' S1g C1g' F3g' . . . . 64.6(14) O2g' S1g C1g' F1g' . . . . -174.6(17) O2g' S1g C1g' F2g' . . . . 67.6(17) O2g' S1g C1g' F3g' . . . . -57.4(18) O3g' S1g C1g' F1g' . . . . 61.7(16) O3g' S1g C1g' F2g' . . . . -56.0(13) O3g' S1g C1g' F3g' . . . . 178.9(14) O1h S1h C1h F1h . . . . -176.8(12) O1h S1h C1h F2h . . . . -57.3(13) O1h S1h C1h F3h . . . . 64.3(12) O2h S1h C1h F1h . . . . 68.2(12) O2h S1h C1h F2h . . . . -172.3(10) O2h S1h C1h F3h . . . . -50.7(11) O3h S1h C1h F1h . . . . -55.6(12) O3h S1h C1h F2h . . . . 63.9(12) O3h S1h C1h F3h . . . . -174.5(10) O1h' S1h' C1h' F1h' . . . . 69.7(15) O1h' S1h' C1h' F2h' . . . . -49.2(12) O1h' S1h' C1h' F3h' . . . . -172.0(10) O2h' S1h' C1h' F1h' . . . . -55.0(15) O2h' S1h' C1h' F2h' . . . . -174.0(10) O2h' S1h' C1h' F3h' . . . . 63.3(11) O3h' S1h' C1h' F1h' . . . . -173.9(15) O3h' S1h' C1h' F2h' . . . . 67.1(13) O3h' S1h' C1h' F3h' . . . . -55.6(13) #=END======================================================