# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _audit_creation_method ; manual editing of the .cif file created by SHELXTL Ver. 6.10 ; _publ_contact_author_name 'Alan H. Cowley' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of Texas-Austin 1 University Station, A5300 Austin, TX 78701 USA ; _publ_contact_author_phone 512-471-7710 _publ_contact_author_fax 512-471-6822 _publ_contact_author_email cowley@mail.utexas.edu _publ_contact_letter ; Please consider this CIF submission for publication in ; # 2. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and redox behavior of 1,2-bis(imino)acenaphthene (BIAN) lanthanide complexes ; loop_ _publ_author_name _publ_author_address 'Alan H. Cowley' ; Department of Chemistry and Biochemistry University of Texas-Austin 1 University Station, A5300 Austin, TX 78701 USA ; 'Kalyan V. Vasudevan' ; Department of Chemistry and Biochemistry University of Texas-Austin 1 University Station, A5300 Austin, TX 78701 USA ; _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Cremer D. & Pople J.A. (1975). J. Am. Chem. Soc. 97, 1358-1367. Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. Sluis, P. v.d. & Spek, A. L. (1990). SQUEEZE. Acta Cryst. A46, 194-201. Spek, A. L. (1998) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands. ; data_sm _database_code_depnum_ccdc_archive 'CCDC 650007' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C64 H74 N2 Sm' _chemical_formula_sum 'C64 H74 N2 Sm' _chemical_formula_weight 1021.60 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p-1 _symmetry_space_group_name_Hall -p1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.319(5) _cell_length_b 14.294(5) _cell_length_c 16.910(5) _cell_angle_alpha 70.589(5) _cell_angle_beta 82.726(5) _cell_angle_gamma 69.084(5) _cell_volume 2623.2(16) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max .2 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.293 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1068 _exptl_absorpt_coefficient_mu 1.161 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'DENZO and Scalepack (Otwinoski and Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17880 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_sigmaI/netI 0.1072 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 27.51 _reflns_number_total 11973 _reflns_number_gt 8017 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^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 11973 _refine_ls_number_parameters 494 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.1216 _refine_ls_wR_factor_gt 0.1107 _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_restrained_S_all 0.961 _refine_ls_shift/su_max 0.003 _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 Sm01 Sm 0.178884(17) 0.200520(17) 0.257333(13) 0.02973(9) Uani 1 1 d . . . N1 N -0.0341(3) 0.2191(3) 0.2713(2) 0.0310(8) Uani 1 1 d . . . N2 N 0.1298(3) 0.1378(3) 0.1494(2) 0.0309(8) Uani 1 1 d . . . C3 C -0.2763(4) 0.3782(3) 0.1667(3) 0.0380(11) Uani 1 1 d . . . H3 H -0.2920 0.3801 0.2216 0.046 Uiso 1 1 calc R . . C29 C -0.0573(4) 0.3361(4) 0.3859(3) 0.0443(12) Uani 1 1 d . . . H29A H -0.0832 0.3757 0.4249 0.067 Uiso 1 1 calc R . . H29B H -0.0532 0.3828 0.3306 0.067 Uiso 1 1 calc R . . H29C H 0.0182 0.2846 0.4018 0.067 Uiso 1 1 calc R . . C22 C -0.1286(3) 0.2261(3) 0.3296(2) 0.0314(10) Uani 1 1 d . . . C27 C -0.2075(3) 0.1719(3) 0.3353(2) 0.0339(10) Uani 1 1 d . . . C18 C 0.2833(3) 0.0727(4) 0.0523(3) 0.0358(10) Uani 1 1 d . . . C13 C 0.1781(3) 0.0723(3) 0.0967(2) 0.0304(9) Uani 1 1 d . . . C2 C -0.1695(3) 0.3151(3) 0.1448(3) 0.0312(10) Uani 1 1 d . . . C25 C -0.3144(3) 0.2395(4) 0.4482(3) 0.0363(10) Uani 1 1 d . . . C24 C -0.2333(4) 0.2872(4) 0.4440(3) 0.0384(11) Uani 1 1 d . . . H24 H -0.2405 0.3247 0.4811 0.046 Uiso 1 1 calc R . . C23 C -0.1408(3) 0.2818(3) 0.3867(2) 0.0319(10) Uani 1 1 d . . . C11 C -0.0378(3) 0.2481(3) 0.0480(2) 0.0294(9) Uani 1 1 d . . . C45 C 0.3015(4) 0.0919(4) 0.4017(3) 0.0389(11) Uani 1 1 d . . . C14 C 0.1249(3) 0.0029(3) 0.0897(3) 0.0337(10) Uani 1 1 d . . . C21 C 0.3466(4) 0.1398(4) 0.0623(3) 0.0473(12) Uani 1 1 d . . . H21A H 0.4128 0.1350 0.0253 0.071 Uiso 1 1 calc R . . H21B H 0.3719 0.1159 0.1192 0.071 Uiso 1 1 calc R . . H21C H 0.2956 0.2117 0.0487 0.071 Uiso 1 1 calc R . . C39 C -0.0191(4) 0.4837(4) 0.1727(3) 0.0451(12) Uani 1 1 d . . . H39A H -0.0278 0.5323 0.1168 0.068 Uiso 1 1 calc R . . H39B H -0.0467 0.5222 0.2124 0.068 Uiso 1 1 calc R . . H39C H -0.0632 0.4383 0.1787 0.068 Uiso 1 1 calc R . . C7 C -0.1509(3) 0.3140(3) 0.0607(2) 0.0310(10) Uani 1 1 d . . . C26 C -0.2977(3) 0.1814(4) 0.3939(3) 0.0365(11) Uani 1 1 d . . . H26 H -0.3498 0.1467 0.3967 0.044 Uiso 1 1 calc R . . C34 C 0.1078(3) 0.4182(3) 0.1885(3) 0.0345(10) Uani 1 1 d . . . C20 C 0.3171(4) -0.1156(5) -0.0710(4) 0.0710(18) Uani 1 1 d . . . H20A H 0.3319 -0.0713 -0.1249 0.107 Uiso 1 1 calc R . . H20B H 0.2608 -0.1453 -0.0766 0.107 Uiso 1 1 calc R . . H20C H 0.3880 -0.1713 -0.0494 0.107 Uiso 1 1 calc R . . C17 C 0.3260(4) 0.0130(4) -0.0011(3) 0.0439(12) Uani 1 1 d . . . H17 H 0.3941 0.0160 -0.0310 0.053 Uiso 1 1 calc R . . C40 C 0.1535(4) 0.4001(4) 0.0400(3) 0.0396(11) Uani 1 1 d . . . H40A H 0.1004 0.3645 0.0402 0.059 Uiso 1 1 calc R . . H40B H 0.2224 0.3744 0.0091 0.059 Uiso 1 1 calc R . . H40C H 0.1174 0.4744 0.0141 0.059 Uiso 1 1 calc R . . C16 C 0.2715(4) -0.0520(4) -0.0124(3) 0.0444(12) Uani 1 1 d . . . C4 C -0.3601(4) 0.4392(4) 0.1036(3) 0.0433(12) Uani 1 1 d . . . H4 H -0.4314 0.4824 0.1175 0.052 Uiso 1 1 calc R . . C44 C 0.2025(4) 0.0589(4) 0.4139(3) 0.0374(11) Uani 1 1 d . . . C41 C 0.3736(3) 0.0523(3) 0.3405(3) 0.0357(10) Uani 1 1 d . . . C48 C 0.1336(4) -0.0570(4) 0.3578(3) 0.0509(13) Uani 1 1 d . . . H48A H 0.1398 -0.1132 0.4095 0.076 Uiso 1 1 calc R . . H48B H 0.1544 -0.0856 0.3118 0.076 Uiso 1 1 calc R . . H48C H 0.0551 -0.0090 0.3511 0.076 Uiso 1 1 calc R . . C49 C 0.1103(4) 0.0720(4) 0.4802(3) 0.0505(13) Uani 1 1 d . . . H49A H 0.0357 0.0909 0.4566 0.076 Uiso 1 1 calc R . . H49B H 0.1111 0.1264 0.5012 0.076 Uiso 1 1 calc R . . H49C H 0.1251 0.0069 0.5252 0.076 Uiso 1 1 calc R . . C8 C -0.1983(4) 0.3680(4) -0.0837(3) 0.0428(12) Uani 1 1 d . . . H8 H -0.2491 0.4074 -0.1284 0.051 Uiso 1 1 calc R . . C32 C 0.2898(3) 0.3487(3) 0.2436(3) 0.0323(10) Uani 1 1 d . . . C9 C -0.0882(4) 0.3032(4) -0.0972(3) 0.0417(11) Uani 1 1 d . . . H9 H -0.0672 0.2985 -0.1509 0.050 Uiso 1 1 calc R . . C10 C -0.0068(4) 0.2439(4) -0.0317(3) 0.0365(11) Uani 1 1 d . . . H10 H 0.0673 0.2024 -0.0428 0.044 Uiso 1 1 calc R . . C1 C -0.0595(3) 0.2450(3) 0.1896(2) 0.0295(9) Uani 1 1 d . . . C6 C -0.2341(4) 0.3748(3) -0.0022(3) 0.0368(11) Uani 1 1 d . . . C12 C 0.0215(3) 0.2042(3) 0.1296(2) 0.0280(9) Uani 1 1 d . . . C36 C 0.4142(3) 0.3019(4) 0.1193(3) 0.0407(11) Uani 1 1 d . . . H36A H 0.4611 0.3415 0.1228 0.061 Uiso 1 1 calc R . . H36B H 0.4005 0.3141 0.0615 0.061 Uiso 1 1 calc R . . H36C H 0.4539 0.2282 0.1455 0.061 Uiso 1 1 calc R . . C37 C 0.3923(4) 0.3395(4) 0.2898(3) 0.0467(12) Uani 1 1 d . . . H37A H 0.4233 0.3941 0.2587 0.070 Uiso 1 1 calc R . . H37B H 0.4511 0.2720 0.2957 0.070 Uiso 1 1 calc R . . H37C H 0.3675 0.3466 0.3443 0.070 Uiso 1 1 calc R . . C33 C 0.1725(4) 0.4001(3) 0.2594(3) 0.0354(10) Uani 1 1 d . . . C28 C -0.1954(4) 0.1017(4) 0.2819(3) 0.0438(12) Uani 1 1 d . . . H28A H -0.2269 0.0471 0.3118 0.066 Uiso 1 1 calc R . . H28B H -0.1147 0.0707 0.2696 0.066 Uiso 1 1 calc R . . H28C H -0.2368 0.1431 0.2305 0.066 Uiso 1 1 calc R . . C15 C 0.1708(4) -0.0566(4) 0.0366(3) 0.0414(11) Uani 1 1 d . . . H15 H 0.1342 -0.1017 0.0328 0.050 Uiso 1 1 calc R . . C19 C 0.0174(4) -0.0096(4) 0.1406(3) 0.0421(11) Uani 1 1 d . . . H19A H -0.0488 0.0517 0.1185 0.063 Uiso 1 1 calc R . . H19B H 0.0283 -0.0175 0.1980 0.063 Uiso 1 1 calc R . . H19C H 0.0048 -0.0708 0.1376 0.063 Uiso 1 1 calc R . . C5 C -0.3406(4) 0.4372(4) 0.0220(3) 0.0412(12) Uani 1 1 d . . . H5 H -0.3989 0.4779 -0.0174 0.049 Uiso 1 1 calc R . . C46 C 0.4959(4) 0.0526(4) 0.3170(3) 0.0541(14) Uani 1 1 d . . . H46A H 0.5091 0.1049 0.3346 0.081 Uiso 1 1 calc R . . H46B H 0.5061 0.0684 0.2574 0.081 Uiso 1 1 calc R . . H46C H 0.5502 -0.0155 0.3442 0.081 Uiso 1 1 calc R . . C35 C 0.1855(4) 0.3794(3) 0.1296(3) 0.0320(10) Uani 1 1 d . . . C31 C 0.2989(3) 0.3364(3) 0.1639(3) 0.0336(10) Uani 1 1 d . . . C38 C 0.1333(4) 0.4483(4) 0.3300(3) 0.0505(13) Uani 1 1 d . . . H38A H 0.1449 0.3932 0.3828 0.076 Uiso 1 1 calc R . . H38B H 0.0524 0.4901 0.3237 0.076 Uiso 1 1 calc R . . H38C H 0.1779 0.4920 0.3284 0.076 Uiso 1 1 calc R . . C30 C -0.4139(4) 0.2457(4) 0.5105(3) 0.0489(13) Uani 1 1 d . . . H30A H -0.4860 0.2857 0.4813 0.073 Uiso 1 1 calc R . . H30B H -0.4050 0.2795 0.5486 0.073 Uiso 1 1 calc R . . H30C H -0.4140 0.1760 0.5414 0.073 Uiso 1 1 calc R . . C50 C 0.3292(5) 0.1433(4) 0.4578(3) 0.0558(14) Uani 1 1 d . . . H50A H 0.4033 0.1524 0.4420 0.084 Uiso 1 1 calc R . . H50B H 0.3317 0.0994 0.5150 0.084 Uiso 1 1 calc R . . H50C H 0.2703 0.2107 0.4520 0.084 Uiso 1 1 calc R . . C43 C 0.2141(4) 0.0002(3) 0.3593(3) 0.0392(11) Uani 1 1 d . . . C47 C 0.3752(4) -0.0730(4) 0.2591(3) 0.0558(13) Uani 1 1 d . . . H47A H 0.4346 -0.0498 0.2247 0.084 Uiso 1 1 calc R . . H47B H 0.3169 -0.0686 0.2241 0.084 Uiso 1 1 calc R . . H47C H 0.4089 -0.1446 0.2936 0.084 Uiso 1 1 calc R . . C42 C 0.3207(4) -0.0042(4) 0.3138(3) 0.0393(11) 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 Sm01 0.02850(13) 0.03089(14) 0.03216(14) -0.00719(9) -0.00628(9) -0.01311(10) N1 0.0292(17) 0.033(2) 0.034(2) -0.0106(16) -0.0047(15) -0.0124(16) N2 0.0299(18) 0.031(2) 0.0345(19) -0.0108(16) -0.0046(15) -0.0122(16) C3 0.035(2) 0.034(3) 0.046(3) -0.009(2) -0.005(2) -0.014(2) C29 0.042(3) 0.054(3) 0.046(3) -0.023(2) 0.003(2) -0.022(2) C22 0.030(2) 0.033(3) 0.029(2) -0.0061(19) -0.0035(18) -0.010(2) C27 0.031(2) 0.037(3) 0.033(2) -0.007(2) -0.0077(18) -0.011(2) C18 0.033(2) 0.036(3) 0.043(3) -0.015(2) -0.004(2) -0.014(2) C13 0.028(2) 0.033(2) 0.033(2) -0.0130(19) -0.0046(17) -0.0097(19) C2 0.031(2) 0.032(2) 0.037(2) -0.0100(19) -0.0019(18) -0.018(2) C25 0.032(2) 0.038(3) 0.031(2) -0.004(2) -0.0067(18) -0.007(2) C24 0.039(2) 0.044(3) 0.031(2) -0.014(2) -0.004(2) -0.010(2) C23 0.033(2) 0.031(2) 0.031(2) -0.0076(19) -0.0083(18) -0.009(2) C11 0.029(2) 0.032(2) 0.033(2) -0.0096(19) -0.0021(18) -0.018(2) C45 0.037(2) 0.038(3) 0.035(2) 0.002(2) -0.017(2) -0.013(2) C14 0.031(2) 0.036(3) 0.037(2) -0.013(2) -0.0058(19) -0.011(2) C21 0.039(2) 0.057(3) 0.062(3) -0.030(3) 0.005(2) -0.026(3) C39 0.036(2) 0.034(3) 0.064(3) -0.010(2) -0.009(2) -0.012(2) C7 0.032(2) 0.029(2) 0.037(2) -0.0046(19) -0.0079(18) -0.018(2) C26 0.030(2) 0.041(3) 0.037(2) -0.003(2) -0.0093(19) -0.015(2) C34 0.033(2) 0.024(2) 0.049(3) -0.008(2) -0.008(2) -0.013(2) C20 0.046(3) 0.104(5) 0.096(5) -0.074(4) 0.016(3) -0.028(3) C17 0.030(2) 0.057(3) 0.053(3) -0.025(3) 0.003(2) -0.018(2) C40 0.041(2) 0.042(3) 0.038(3) -0.001(2) -0.009(2) -0.025(2) C16 0.035(2) 0.056(3) 0.056(3) -0.035(3) -0.001(2) -0.015(2) C4 0.029(2) 0.038(3) 0.061(3) -0.009(2) -0.010(2) -0.012(2) C44 0.036(2) 0.036(3) 0.030(2) 0.003(2) -0.0080(19) -0.011(2) C41 0.030(2) 0.035(3) 0.039(2) -0.005(2) -0.0090(19) -0.009(2) C48 0.055(3) 0.038(3) 0.059(3) 0.003(2) -0.019(2) -0.025(3) C49 0.042(3) 0.058(4) 0.039(3) -0.004(2) -0.002(2) -0.012(3) C8 0.047(3) 0.042(3) 0.040(3) 0.004(2) -0.022(2) -0.025(2) C32 0.034(2) 0.028(2) 0.040(2) -0.0096(19) -0.0086(19) -0.015(2) C9 0.053(3) 0.045(3) 0.035(3) -0.008(2) -0.005(2) -0.028(3) C10 0.035(2) 0.041(3) 0.041(3) -0.011(2) -0.001(2) -0.023(2) C1 0.026(2) 0.033(2) 0.033(2) -0.0085(19) -0.0042(17) -0.0143(19) C6 0.037(2) 0.033(3) 0.044(3) 0.000(2) -0.014(2) -0.021(2) C12 0.029(2) 0.029(2) 0.030(2) -0.0082(18) -0.0075(17) -0.0124(19) C36 0.036(2) 0.044(3) 0.048(3) -0.014(2) 0.003(2) -0.023(2) C37 0.054(3) 0.047(3) 0.051(3) -0.014(2) -0.012(2) -0.028(3) C33 0.037(2) 0.030(3) 0.047(3) -0.015(2) -0.001(2) -0.017(2) C28 0.045(3) 0.053(3) 0.048(3) -0.019(2) 0.001(2) -0.031(2) C15 0.034(2) 0.044(3) 0.053(3) -0.021(2) -0.006(2) -0.014(2) C19 0.042(3) 0.045(3) 0.049(3) -0.017(2) 0.000(2) -0.025(2) C5 0.032(2) 0.036(3) 0.051(3) 0.001(2) -0.017(2) -0.015(2) C46 0.036(3) 0.055(3) 0.061(3) -0.003(3) -0.011(2) -0.014(2) C35 0.038(2) 0.025(2) 0.035(2) -0.0015(19) -0.0084(19) -0.017(2) C31 0.028(2) 0.032(3) 0.047(3) -0.013(2) -0.0050(19) -0.015(2) C38 0.052(3) 0.057(3) 0.065(3) -0.035(3) 0.005(2) -0.031(3) C30 0.037(2) 0.062(4) 0.042(3) -0.015(2) 0.001(2) -0.012(2) C50 0.069(3) 0.059(4) 0.043(3) -0.010(3) -0.020(3) -0.025(3) C43 0.038(2) 0.027(3) 0.046(3) 0.005(2) -0.019(2) -0.013(2) C47 0.064(3) 0.037(3) 0.056(3) -0.012(3) -0.012(3) -0.003(3) C42 0.043(3) 0.030(3) 0.037(3) -0.005(2) -0.009(2) -0.005(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 Sm01 N2 2.501(3) . ? Sm01 N1 2.530(3) . ? Sm01 C43 2.716(4) . ? Sm01 C45 2.720(4) . ? Sm01 C44 2.721(4) . ? Sm01 C42 2.728(4) . ? Sm01 C41 2.732(4) . ? Sm01 C35 2.765(4) . ? Sm01 C34 2.777(4) . ? Sm01 C31 2.806(4) . ? Sm01 C33 2.838(4) . ? Sm01 C32 2.840(4) . ? N1 C1 1.352(5) . ? N1 C22 1.425(5) . ? N2 C12 1.338(5) . ? N2 C13 1.430(5) . ? C3 C2 1.390(6) . ? C3 C4 1.409(6) . ? C3 H3 0.9300 . ? C29 C23 1.490(5) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C22 C23 1.404(6) . ? C22 C27 1.421(5) . ? C27 C26 1.392(6) . ? C27 C28 1.519(6) . ? C18 C17 1.376(6) . ? C18 C13 1.415(5) . ? C18 C21 1.493(6) . ? C13 C14 1.411(5) . ? C2 C7 1.416(6) . ? C2 C1 1.484(6) . ? C25 C24 1.380(6) . ? C25 C26 1.382(6) . ? C25 C30 1.510(6) . ? C24 C23 1.396(6) . ? C24 H24 0.9300 . ? C11 C10 1.370(6) . ? C11 C7 1.412(6) . ? C11 C12 1.478(5) . ? C45 C41 1.407(6) . ? C45 C44 1.427(6) . ? C45 C50 1.509(7) . ? C14 C15 1.373(6) . ? C14 C19 1.518(5) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C39 C34 1.512(6) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C7 C6 1.400(6) . ? C26 H26 0.9300 . ? C34 C35 1.402(6) . ? C34 C33 1.423(6) . ? C20 C16 1.490(7) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C17 C16 1.395(6) . ? C17 H17 0.9300 . ? C40 C35 1.519(6) . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C16 C15 1.410(6) . ? C4 C5 1.378(7) . ? C4 H4 0.9300 . ? C44 C43 1.405(7) . ? C44 C49 1.499(6) . ? C41 C42 1.405(6) . ? C41 C46 1.509(6) . ? C48 C43 1.501(6) . ? C48 H48A 0.9600 . ? C48 H48B 0.9600 . ? C48 H48C 0.9600 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C8 C9 1.384(7) . ? C8 C6 1.417(6) . ? C8 H8 0.9300 . ? C32 C31 1.402(6) . ? C32 C33 1.405(6) . ? C32 C37 1.511(5) . ? C9 C10 1.414(6) . ? C9 H9 0.9300 . ? C10 H10 0.9300 . ? C1 C12 1.444(6) . ? C6 C5 1.398(6) . ? C36 C31 1.518(6) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C33 C38 1.516(6) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C15 H15 0.9300 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C5 H5 0.9300 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C35 C31 1.422(5) . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C43 C42 1.427(6) . ? C47 C42 1.500(7) . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Sm01 N1 71.01(11) . . ? N2 Sm01 C43 84.68(13) . . ? N1 Sm01 C43 84.99(11) . . ? N2 Sm01 C45 130.84(13) . . ? N1 Sm01 C45 114.71(12) . . ? C43 Sm01 C45 49.72(13) . . ? N2 Sm01 C44 113.19(13) . . ? N1 Sm01 C44 86.24(11) . . ? C43 Sm01 C44 29.95(14) . . ? C45 Sm01 C44 30.40(12) . . ? N2 Sm01 C42 82.33(12) . . ? N1 Sm01 C42 112.47(12) . . ? C43 Sm01 C42 30.38(13) . . ? C45 Sm01 C42 49.44(14) . . ? C44 Sm01 C42 49.73(14) . . ? N2 Sm01 C41 108.99(13) . . ? N1 Sm01 C41 133.42(11) . . ? C43 Sm01 C41 49.72(12) . . ? C45 Sm01 C41 29.91(14) . . ? C44 Sm01 C41 49.77(12) . . ? C42 Sm01 C41 29.82(13) . . ? N2 Sm01 C35 87.83(12) . . ? N1 Sm01 C35 104.08(11) . . ? C43 Sm01 C35 165.68(14) . . ? C45 Sm01 C35 131.55(12) . . ? C44 Sm01 C35 158.80(13) . . ? C42 Sm01 C35 136.27(13) . . ? C41 Sm01 C35 122.49(12) . . ? N2 Sm01 C34 104.85(12) . . ? N1 Sm01 C34 87.12(11) . . ? C43 Sm01 C34 164.92(14) . . ? C45 Sm01 C34 123.78(13) . . ? C44 Sm01 C34 136.63(14) . . ? C42 Sm01 C34 160.40(13) . . ? C41 Sm01 C34 133.66(12) . . ? C35 Sm01 C34 29.31(13) . . ? N2 Sm01 C31 102.95(11) . . ? N1 Sm01 C31 132.92(11) . . ? C43 Sm01 C31 141.94(12) . . ? C45 Sm01 C31 104.15(12) . . ? C44 Sm01 C31 134.40(12) . . ? C42 Sm01 C31 112.77(13) . . ? C41 Sm01 C31 93.30(12) . . ? C35 Sm01 C31 29.56(11) . . ? C34 Sm01 C31 48.18(12) . . ? N2 Sm01 C33 133.55(12) . . ? N1 Sm01 C33 102.02(11) . . ? C43 Sm01 C33 141.53(14) . . ? C45 Sm01 C33 94.48(13) . . ? C44 Sm01 C33 111.99(14) . . ? C42 Sm01 C33 137.67(13) . . ? C41 Sm01 C33 107.85(13) . . ? C35 Sm01 C33 48.22(13) . . ? C34 Sm01 C33 29.33(12) . . ? C31 Sm01 C33 47.62(12) . . ? N2 Sm01 C32 131.54(11) . . ? N1 Sm01 C32 130.53(12) . . ? C43 Sm01 C32 132.59(12) . . ? C45 Sm01 C32 83.98(12) . . ? C44 Sm01 C32 111.26(12) . . ? C42 Sm01 C32 113.82(13) . . ? C41 Sm01 C32 85.79(13) . . ? C35 Sm01 C32 48.11(11) . . ? C34 Sm01 C32 47.90(12) . . ? C31 Sm01 C32 28.75(12) . . ? C33 Sm01 C32 28.66(12) . . ? C1 N1 C22 117.4(3) . . ? C1 N1 Sm01 99.6(2) . . ? C22 N1 Sm01 142.0(2) . . ? C12 N2 C13 114.3(3) . . ? C12 N2 Sm01 101.1(3) . . ? C13 N2 Sm01 143.6(2) . . ? C2 C3 C4 118.1(4) . . ? C2 C3 H3 120.9 . . ? C4 C3 H3 120.9 . . ? C23 C29 H29A 109.5 . . ? C23 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C23 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C23 C22 C27 118.6(4) . . ? C23 C22 N1 120.1(3) . . ? C27 C22 N1 121.2(4) . . ? C26 C27 C22 118.5(4) . . ? C26 C27 C28 118.8(4) . . ? C22 C27 C28 122.7(4) . . ? C17 C18 C13 120.0(4) . . ? C17 C18 C21 120.2(4) . . ? C13 C18 C21 119.8(4) . . ? C14 C13 C18 118.0(4) . . ? C14 C13 N2 121.3(3) . . ? C18 C13 N2 120.7(3) . . ? C3 C2 C7 118.6(4) . . ? C3 C2 C1 135.0(4) . . ? C7 C2 C1 106.4(4) . . ? C24 C25 C26 116.4(4) . . ? C24 C25 C30 122.7(4) . . ? C26 C25 C30 120.9(4) . . ? C25 C24 C23 123.1(4) . . ? C25 C24 H24 118.4 . . ? C23 C24 H24 118.4 . . ? C24 C23 C22 119.4(4) . . ? C24 C23 C29 119.8(4) . . ? C22 C23 C29 120.8(4) . . ? C10 C11 C7 117.6(4) . . ? C10 C11 C12 135.8(4) . . ? C7 C11 C12 106.5(4) . . ? C41 C45 C44 108.2(4) . . ? C41 C45 C50 127.8(4) . . ? C44 C45 C50 123.2(4) . . ? C41 C45 Sm01 75.5(2) . . ? C44 C45 Sm01 74.8(2) . . ? C50 C45 Sm01 123.9(3) . . ? C15 C14 C13 120.2(4) . . ? C15 C14 C19 118.2(4) . . ? C13 C14 C19 121.6(4) . . ? C18 C21 H21A 109.5 . . ? C18 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C18 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C6 C7 C11 124.9(4) . . ? C6 C7 C2 123.3(4) . . ? C11 C7 C2 111.8(3) . . ? C25 C26 C27 123.8(4) . . ? C25 C26 H26 118.1 . . ? C27 C26 H26 118.1 . . ? C35 C34 C33 108.3(4) . . ? C35 C34 C39 124.9(4) . . ? C33 C34 C39 126.1(4) . . ? C35 C34 Sm01 74.9(2) . . ? C33 C34 Sm01 77.7(2) . . ? C39 C34 Sm01 121.4(3) . . ? C16 C20 H20A 109.5 . . ? C16 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C16 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C18 C17 C16 122.8(4) . . ? C18 C17 H17 118.6 . . ? C16 C17 H17 118.6 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C17 C16 C15 116.3(4) . . ? C17 C16 C20 122.6(4) . . ? C15 C16 C20 121.0(4) . . ? C5 C4 C3 122.5(4) . . ? C5 C4 H4 118.7 . . ? C3 C4 H4 118.7 . . ? C43 C44 C45 107.6(4) . . ? C43 C44 C49 125.4(4) . . ? C45 C44 C49 126.5(4) . . ? C43 C44 Sm01 74.8(2) . . ? C45 C44 Sm01 74.7(2) . . ? C49 C44 Sm01 122.2(3) . . ? C42 C41 C45 108.2(4) . . ? C42 C41 C46 124.1(4) . . ? C45 C41 C46 126.9(4) . . ? C42 C41 Sm01 74.9(2) . . ? C45 C41 Sm01 74.5(2) . . ? C46 C41 Sm01 124.6(3) . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C44 C49 H49A 109.5 . . ? C44 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C44 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C9 C8 C6 120.3(4) . . ? C9 C8 H8 119.8 . . ? C6 C8 H8 119.8 . . ? C31 C32 C33 108.5(3) . . ? C31 C32 C37 123.3(4) . . ? C33 C32 C37 125.6(4) . . ? C31 C32 Sm01 74.3(2) . . ? C33 C32 Sm01 75.6(2) . . ? C37 C32 Sm01 130.9(3) . . ? C8 C9 C10 122.0(4) . . ? C8 C9 H9 119.0 . . ? C10 C9 H9 119.0 . . ? C11 C10 C9 119.6(4) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? N1 C1 C12 123.5(3) . . ? N1 C1 C2 129.0(4) . . ? C12 C1 C2 107.4(3) . . ? N1 C1 Sm01 54.56(18) . . ? C12 C1 Sm01 76.1(2) . . ? C2 C1 Sm01 153.5(3) . . ? C5 C6 C7 116.6(4) . . ? C5 C6 C8 127.7(4) . . ? C7 C6 C8 115.6(4) . . ? N2 C12 C1 123.1(3) . . ? N2 C12 C11 129.0(4) . . ? C1 C12 C11 107.9(3) . . ? N2 C12 Sm01 53.42(19) . . ? C1 C12 Sm01 76.6(2) . . ? C11 C12 Sm01 153.6(2) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C32 C33 C34 107.5(4) . . ? C32 C33 C38 122.9(4) . . ? C34 C33 C38 128.0(4) . . ? C32 C33 Sm01 75.8(2) . . ? C34 C33 Sm01 73.0(2) . . ? C38 C33 Sm01 128.2(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C14 C15 C16 122.5(4) . . ? C14 C15 H15 118.8 . . ? C16 C15 H15 118.8 . . ? C14 C19 H19A 109.5 . . ? C14 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C14 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C4 C5 C6 120.8(4) . . ? C4 C5 H5 119.6 . . ? C6 C5 H5 119.6 . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C34 C35 C31 107.6(4) . . ? C34 C35 C40 124.2(4) . . ? C31 C35 C40 127.3(4) . . ? C34 C35 Sm01 75.8(2) . . ? C31 C35 Sm01 76.8(2) . . ? C40 C35 Sm01 122.2(3) . . ? C32 C31 C35 108.1(4) . . ? C32 C31 C36 123.2(3) . . ? C35 C31 C36 127.8(4) . . ? C32 C31 Sm01 77.0(2) . . ? C35 C31 Sm01 73.6(2) . . ? C36 C31 Sm01 124.4(3) . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C44 C43 C42 108.0(4) . . ? C44 C43 C48 124.6(4) . . ? C42 C43 C48 127.0(5) . . ? C44 C43 Sm01 75.2(2) . . ? C42 C43 Sm01 75.3(2) . . ? C48 C43 Sm01 120.9(3) . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C41 C42 C43 107.9(4) . . ? C41 C42 C47 126.1(4) . . ? C43 C42 C47 125.1(4) . . ? C41 C42 Sm01 75.2(3) . . ? C43 C42 Sm01 74.3(2) . . ? C47 C42 Sm01 124.5(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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N2 Sm01 N1 C1 -35.2(2) . . . . ? C43 Sm01 N1 C1 -121.3(3) . . . . ? C45 Sm01 N1 C1 -162.3(2) . . . . ? C44 Sm01 N1 C1 -151.3(3) . . . . ? C42 Sm01 N1 C1 -108.0(3) . . . . ? C41 Sm01 N1 C1 -133.7(3) . . . . ? C35 Sm01 N1 C1 47.5(3) . . . . ? C34 Sm01 N1 C1 71.6(3) . . . . ? C31 Sm01 N1 C1 55.0(3) . . . . ? C33 Sm01 N1 C1 97.0(3) . . . . ? C32 Sm01 N1 C1 93.8(3) . . . . ? N2 Sm01 N1 C22 157.3(4) . . . . ? C43 Sm01 N1 C22 71.2(4) . . . . ? C45 Sm01 N1 C22 30.2(5) . . . . ? C44 Sm01 N1 C22 41.2(4) . . . . ? C42 Sm01 N1 C22 84.4(4) . . . . ? C41 Sm01 N1 C22 58.7(5) . . . . ? C35 Sm01 N1 C22 -120.1(4) . . . . ? C34 Sm01 N1 C22 -96.0(4) . . . . ? C31 Sm01 N1 C22 -112.5(4) . . . . ? C33 Sm01 N1 C22 -70.5(4) . . . . ? C32 Sm01 N1 C22 -73.8(5) . . . . ? N1 Sm01 N2 C12 35.3(2) . . . . ? C43 Sm01 N2 C12 121.9(2) . . . . ? C45 Sm01 N2 C12 142.0(2) . . . . ? C44 Sm01 N2 C12 112.5(2) . . . . ? C42 Sm01 N2 C12 152.3(2) . . . . ? C41 Sm01 N2 C12 165.9(2) . . . . ? C35 Sm01 N2 C12 -70.4(2) . . . . ? C34 Sm01 N2 C12 -46.3(2) . . . . ? C31 Sm01 N2 C12 -96.0(2) . . . . ? C33 Sm01 N2 C12 -53.3(3) . . . . ? C32 Sm01 N2 C12 -92.5(3) . . . . ? N1 Sm01 N2 C13 -157.4(4) . . . . ? C43 Sm01 N2 C13 -70.9(4) . . . . ? C45 Sm01 N2 C13 -50.7(5) . . . . ? C44 Sm01 N2 C13 -80.3(4) . . . . ? C42 Sm01 N2 C13 -40.4(4) . . . . ? C41 Sm01 N2 C13 -26.8(4) . . . . ? C35 Sm01 N2 C13 96.9(4) . . . . ? C34 Sm01 N2 C13 121.0(4) . . . . ? C31 Sm01 N2 C13 71.3(4) . . . . ? C33 Sm01 N2 C13 113.9(4) . . . . ? C32 Sm01 N2 C13 74.8(4) . . . . ? C1 N1 C22 C23 -129.0(4) . . . . ? Sm01 N1 C22 C23 37.2(6) . . . . ? C1 N1 C22 C27 55.2(5) . . . . ? Sm01 N1 C22 C27 -138.6(4) . . . . ? C23 C22 C27 C26 3.8(6) . . . . ? N1 C22 C27 C26 179.7(4) . . . . ? C23 C22 C27 C28 -174.5(4) . . . . ? N1 C22 C27 C28 1.4(6) . . . . ? C17 C18 C13 C14 5.1(6) . . . . ? C21 C18 C13 C14 -176.1(4) . . . . ? C17 C18 C13 N2 -177.0(4) . . . . ? C21 C18 C13 N2 1.7(6) . . . . ? C12 N2 C13 C14 -59.4(5) . . . . ? Sm01 N2 C13 C14 134.3(4) . . . . ? C12 N2 C13 C18 122.8(4) . . . . ? Sm01 N2 C13 C18 -43.5(6) . . . . ? C4 C3 C2 C7 -1.0(6) . . . . ? C4 C3 C2 C1 176.8(4) . . . . ? C26 C25 C24 C23 2.3(6) . . . . ? C30 C25 C24 C23 179.9(4) . . . . ? C25 C24 C23 C22 0.4(6) . . . . ? C25 C24 C23 C29 179.6(4) . . . . ? C27 C22 C23 C24 -3.5(6) . . . . ? N1 C22 C23 C24 -179.4(4) . . . . ? C27 C22 C23 C29 177.3(4) . . . . ? N1 C22 C23 C29 1.4(6) . . . . ? N2 Sm01 C45 C41 50.2(3) . . . . ? N1 Sm01 C45 C41 135.8(2) . . . . ? C43 Sm01 C45 C41 76.9(3) . . . . ? C44 Sm01 C45 C41 113.8(4) . . . . ? C42 Sm01 C45 C41 36.6(2) . . . . ? C35 Sm01 C45 C41 -84.2(3) . . . . ? C34 Sm01 C45 C41 -120.2(3) . . . . ? C31 Sm01 C45 C41 -71.4(3) . . . . ? C33 Sm01 C45 C41 -118.7(3) . . . . ? C32 Sm01 C45 C41 -92.0(3) . . . . ? N2 Sm01 C45 C44 -63.6(3) . . . . ? N1 Sm01 C45 C44 22.1(3) . . . . ? C43 Sm01 C45 C44 -36.9(3) . . . . ? C42 Sm01 C45 C44 -77.1(3) . . . . ? C41 Sm01 C45 C44 -113.8(4) . . . . ? C35 Sm01 C45 C44 162.0(3) . . . . ? C34 Sm01 C45 C44 126.0(3) . . . . ? C31 Sm01 C45 C44 174.8(3) . . . . ? C33 Sm01 C45 C44 127.5(3) . . . . ? C32 Sm01 C45 C44 154.2(3) . . . . ? N2 Sm01 C45 C50 176.3(3) . . . . ? N1 Sm01 C45 C50 -98.1(4) . . . . ? C43 Sm01 C45 C50 -157.0(4) . . . . ? C44 Sm01 C45 C50 -120.2(5) . . . . ? C42 Sm01 C45 C50 162.7(4) . . . . ? C41 Sm01 C45 C50 126.1(5) . . . . ? C35 Sm01 C45 C50 41.9(4) . . . . ? C34 Sm01 C45 C50 5.9(4) . . . . ? C31 Sm01 C45 C50 54.7(4) . . . . ? C33 Sm01 C45 C50 7.3(4) . . . . ? C32 Sm01 C45 C50 34.0(4) . . . . ? C18 C13 C14 C15 -4.3(6) . . . . ? N2 C13 C14 C15 177.8(4) . . . . ? C18 C13 C14 C19 174.8(4) . . . . ? N2 C13 C14 C19 -3.0(6) . . . . ? C10 C11 C7 C6 0.5(6) . . . . ? C12 C11 C7 C6 177.0(3) . . . . ? C10 C11 C7 C2 -177.0(3) . . . . ? C12 C11 C7 C2 -0.5(4) . . . . ? C3 C2 C7 C6 1.2(6) . . . . ? C1 C2 C7 C6 -177.2(3) . . . . ? C3 C2 C7 C11 178.8(4) . . . . ? C1 C2 C7 C11 0.4(4) . . . . ? C24 C25 C26 C27 -2.0(6) . . . . ? C30 C25 C26 C27 -179.6(4) . . . . ? C22 C27 C26 C25 -1.1(6) . . . . ? C28 C27 C26 C25 177.3(4) . . . . ? N2 Sm01 C34 C35 -56.5(2) . . . . ? N1 Sm01 C34 C35 -126.0(2) . . . . ? C43 Sm01 C34 C35 175.6(4) . . . . ? C45 Sm01 C34 C35 116.0(2) . . . . ? C44 Sm01 C34 C35 152.6(2) . . . . ? C42 Sm01 C34 C35 53.0(5) . . . . ? C41 Sm01 C34 C35 79.5(3) . . . . ? C31 Sm01 C34 C35 37.8(2) . . . . ? C33 Sm01 C34 C35 113.0(3) . . . . ? C32 Sm01 C34 C35 76.8(2) . . . . ? N2 Sm01 C34 C33 -169.5(2) . . . . ? N1 Sm01 C34 C33 121.0(2) . . . . ? C43 Sm01 C34 C33 62.5(5) . . . . ? C45 Sm01 C34 C33 3.0(3) . . . . ? C44 Sm01 C34 C33 39.6(3) . . . . ? C42 Sm01 C34 C33 -60.1(5) . . . . ? C41 Sm01 C34 C33 -33.6(3) . . . . ? C35 Sm01 C34 C33 -113.0(3) . . . . ? C31 Sm01 C34 C33 -75.3(3) . . . . ? C32 Sm01 C34 C33 -36.3(2) . . . . ? N2 Sm01 C34 C39 65.5(4) . . . . ? N1 Sm01 C34 C39 -4.0(4) . . . . ? C43 Sm01 C34 C39 -62.4(6) . . . . ? C45 Sm01 C34 C39 -122.0(3) . . . . ? C44 Sm01 C34 C39 -85.4(4) . . . . ? C42 Sm01 C34 C39 175.0(4) . . . . ? C41 Sm01 C34 C39 -158.6(3) . . . . ? C35 Sm01 C34 C39 122.0(5) . . . . ? C31 Sm01 C34 C39 159.8(4) . . . . ? C33 Sm01 C34 C39 -125.0(5) . . . . ? C32 Sm01 C34 C39 -161.2(4) . . . . ? C13 C18 C17 C16 -1.9(7) . . . . ? C21 C18 C17 C16 179.3(5) . . . . ? C18 C17 C16 C15 -2.2(7) . . . . ? C18 C17 C16 C20 179.3(5) . . . . ? C2 C3 C4 C5 1.0(6) . . . . ? C41 C45 C44 C43 -0.6(5) . . . . ? C50 C45 C44 C43 -170.9(4) . . . . ? Sm01 C45 C44 C43 68.2(3) . . . . ? C41 C45 C44 C49 172.2(4) . . . . ? C50 C45 C44 C49 1.9(7) . . . . ? Sm01 C45 C44 C49 -119.0(4) . . . . ? C41 C45 C44 Sm01 -68.8(3) . . . . ? C50 C45 C44 Sm01 120.9(4) . . . . ? N2 Sm01 C44 C43 19.0(3) . . . . ? N1 Sm01 C44 C43 86.5(2) . . . . ? C45 Sm01 C44 C43 -113.5(4) . . . . ? C42 Sm01 C44 C43 -37.4(2) . . . . ? C41 Sm01 C44 C43 -76.8(3) . . . . ? C35 Sm01 C44 C43 -153.2(3) . . . . ? C34 Sm01 C44 C43 168.3(2) . . . . ? C31 Sm01 C44 C43 -120.5(3) . . . . ? C33 Sm01 C44 C43 -172.1(2) . . . . ? C32 Sm01 C44 C43 -141.2(2) . . . . ? N2 Sm01 C44 C45 132.5(3) . . . . ? N1 Sm01 C44 C45 -160.0(3) . . . . ? C43 Sm01 C44 C45 113.5(4) . . . . ? C42 Sm01 C44 C45 76.1(3) . . . . ? C41 Sm01 C44 C45 36.7(3) . . . . ? C35 Sm01 C44 C45 -39.7(5) . . . . ? C34 Sm01 C44 C45 -78.2(3) . . . . ? C31 Sm01 C44 C45 -7.0(4) . . . . ? C33 Sm01 C44 C45 -58.6(3) . . . . ? C32 Sm01 C44 C45 -27.7(3) . . . . ? N2 Sm01 C44 C49 -103.6(4) . . . . ? N1 Sm01 C44 C49 -36.1(4) . . . . ? C43 Sm01 C44 C49 -122.6(5) . . . . ? C45 Sm01 C44 C49 123.9(5) . . . . ? C42 Sm01 C44 C49 -160.0(4) . . . . ? C41 Sm01 C44 C49 160.6(4) . . . . ? C35 Sm01 C44 C49 84.2(5) . . . . ? C34 Sm01 C44 C49 45.7(4) . . . . ? C31 Sm01 C44 C49 116.8(4) . . . . ? C33 Sm01 C44 C49 65.3(4) . . . . ? C32 Sm01 C44 C49 96.2(4) . . . . ? C44 C45 C41 C42 0.4(5) . . . . ? C50 C45 C41 C42 170.1(4) . . . . ? Sm01 C45 C41 C42 -68.0(3) . . . . ? C44 C45 C41 C46 -169.7(4) . . . . ? C50 C45 C41 C46 0.0(7) . . . . ? Sm01 C45 C41 C46 121.9(4) . . . . ? C44 C45 C41 Sm01 68.4(3) . . . . ? C50 C45 C41 Sm01 -122.0(5) . . . . ? N2 Sm01 C41 C42 -27.8(3) . . . . ? N1 Sm01 C41 C42 53.6(3) . . . . ? C43 Sm01 C41 C42 37.3(3) . . . . ? C45 Sm01 C41 C42 114.2(4) . . . . ? C44 Sm01 C41 C42 76.9(3) . . . . ? C35 Sm01 C41 C42 -127.7(2) . . . . ? C34 Sm01 C41 C42 -162.5(2) . . . . ? C31 Sm01 C41 C42 -132.7(3) . . . . ? C33 Sm01 C41 C42 -179.1(2) . . . . ? C32 Sm01 C41 C42 -160.5(3) . . . . ? N2 Sm01 C41 C45 -142.1(2) . . . . ? N1 Sm01 C41 C45 -60.6(3) . . . . ? C43 Sm01 C41 C45 -76.9(3) . . . . ? C44 Sm01 C41 C45 -37.3(2) . . . . ? C42 Sm01 C41 C45 -114.2(4) . . . . ? C35 Sm01 C41 C45 118.0(2) . . . . ? C34 Sm01 C41 C45 83.3(3) . . . . ? C31 Sm01 C41 C45 113.0(3) . . . . ? C33 Sm01 C41 C45 66.7(3) . . . . ? C32 Sm01 C41 C45 85.2(3) . . . . ? N2 Sm01 C41 C46 93.5(4) . . . . ? N1 Sm01 C41 C46 175.0(4) . . . . ? C43 Sm01 C41 C46 158.6(5) . . . . ? C45 Sm01 C41 C46 -124.4(5) . . . . ? C44 Sm01 C41 C46 -161.8(5) . . . . ? C42 Sm01 C41 C46 121.3(5) . . . . ? C35 Sm01 C41 C46 -6.4(5) . . . . ? C34 Sm01 C41 C46 -41.2(5) . . . . ? C31 Sm01 C41 C46 -11.4(4) . . . . ? C33 Sm01 C41 C46 -57.7(4) . . . . ? C32 Sm01 C41 C46 -39.2(4) . . . . ? N2 Sm01 C32 C31 -7.0(3) . . . . ? N1 Sm01 C32 C31 -107.7(3) . . . . ? C43 Sm01 C32 C31 123.2(3) . . . . ? C45 Sm01 C32 C31 134.7(3) . . . . ? C44 Sm01 C32 C31 148.4(2) . . . . ? C42 Sm01 C32 C31 94.3(3) . . . . ? C41 Sm01 C32 C31 104.7(3) . . . . ? C35 Sm01 C32 C31 -37.4(2) . . . . ? C34 Sm01 C32 C31 -77.2(3) . . . . ? C33 Sm01 C32 C31 -114.4(4) . . . . ? N2 Sm01 C32 C33 107.4(3) . . . . ? N1 Sm01 C32 C33 6.7(3) . . . . ? C43 Sm01 C32 C33 -122.4(3) . . . . ? C45 Sm01 C32 C33 -110.9(3) . . . . ? C44 Sm01 C32 C33 -97.2(3) . . . . ? C42 Sm01 C32 C33 -151.3(2) . . . . ? C41 Sm01 C32 C33 -140.9(3) . . . . ? C35 Sm01 C32 C33 77.0(3) . . . . ? C34 Sm01 C32 C33 37.2(2) . . . . ? C31 Sm01 C32 C33 114.4(4) . . . . ? N2 Sm01 C32 C37 -127.8(4) . . . . ? N1 Sm01 C32 C37 131.5(4) . . . . ? C43 Sm01 C32 C37 2.5(5) . . . . ? C45 Sm01 C32 C37 14.0(4) . . . . ? C44 Sm01 C32 C37 27.6(4) . . . . ? C42 Sm01 C32 C37 -26.5(4) . . . . ? C41 Sm01 C32 C37 -16.0(4) . . . . ? C35 Sm01 C32 C37 -158.1(5) . . . . ? C34 Sm01 C32 C37 162.1(5) . . . . ? C31 Sm01 C32 C37 -120.7(5) . . . . ? C33 Sm01 C32 C37 124.9(5) . . . . ? C6 C8 C9 C10 -1.7(6) . . . . ? C7 C11 C10 C9 -1.1(6) . . . . ? C12 C11 C10 C9 -176.2(4) . . . . ? C8 C9 C10 C11 1.7(6) . . . . ? C22 N1 C1 C12 -154.1(4) . . . . ? Sm01 N1 C1 C12 34.5(4) . . . . ? C22 N1 C1 C2 24.6(6) . . . . ? Sm01 N1 C1 C2 -146.8(4) . . . . ? C22 N1 C1 Sm01 171.4(4) . . . . ? C3 C2 C1 N1 3.1(7) . . . . ? C7 C2 C1 N1 -178.9(4) . . . . ? C3 C2 C1 C12 -178.1(4) . . . . ? C7 C2 C1 C12 -0.1(4) . . . . ? C3 C2 C1 Sm01 -84.2(7) . . . . ? C7 C2 C1 Sm01 93.8(6) . . . . ? N2 Sm01 C1 N1 135.5(3) . . . . ? C43 Sm01 C1 N1 59.4(3) . . . . ? C45 Sm01 C1 N1 24.9(3) . . . . ? C44 Sm01 C1 N1 30.4(3) . . . . ? C42 Sm01 C1 N1 84.1(3) . . . . ? C41 Sm01 C1 N1 73.8(3) . . . . ? C35 Sm01 C1 N1 -134.2(3) . . . . ? C34 Sm01 C1 N1 -105.5(3) . . . . ? C31 Sm01 C1 N1 -138.3(2) . . . . ? C33 Sm01 C1 N1 -89.0(3) . . . . ? C32 Sm01 C1 N1 -107.4(3) . . . . ? N2 Sm01 C1 C12 -15.4(2) . . . . ? N1 Sm01 C1 C12 -150.9(4) . . . . ? C43 Sm01 C1 C12 -91.5(2) . . . . ? C45 Sm01 C1 C12 -126.0(3) . . . . ? C44 Sm01 C1 C12 -120.5(2) . . . . ? C42 Sm01 C1 C12 -66.8(2) . . . . ? C41 Sm01 C1 C12 -77.1(3) . . . . ? C35 Sm01 C1 C12 74.9(2) . . . . ? C34 Sm01 C1 C12 103.7(2) . . . . ? C31 Sm01 C1 C12 70.8(3) . . . . ? C33 Sm01 C1 C12 120.1(2) . . . . ? C32 Sm01 C1 C12 101.7(2) . . . . ? N2 Sm01 C1 C2 -116.8(6) . . . . ? N1 Sm01 C1 C2 107.8(7) . . . . ? C43 Sm01 C1 C2 167.2(6) . . . . ? C45 Sm01 C1 C2 132.6(6) . . . . ? C44 Sm01 C1 C2 138.2(6) . . . . ? C42 Sm01 C1 C2 -168.1(6) . . . . ? C41 Sm01 C1 C2 -178.4(6) . . . . ? C35 Sm01 C1 C2 -26.5(6) . . . . ? C34 Sm01 C1 C2 2.3(6) . . . . ? C31 Sm01 C1 C2 -30.6(7) . . . . ? C33 Sm01 C1 C2 18.8(6) . . . . ? C32 Sm01 C1 C2 0.3(7) . . . . ? C11 C7 C6 C5 -178.5(4) . . . . ? C2 C7 C6 C5 -1.2(6) . . . . ? C11 C7 C6 C8 -0.5(6) . . . . ? C2 C7 C6 C8 176.7(4) . . . . ? C9 C8 C6 C5 178.8(4) . . . . ? C9 C8 C6 C7 1.1(6) . . . . ? C13 N2 C12 C1 154.3(4) . . . . ? Sm01 N2 C12 C1 -33.9(4) . . . . ? C13 N2 C12 C11 -25.2(5) . . . . ? Sm01 N2 C12 C11 146.5(3) . . . . ? C13 N2 C12 Sm01 -171.7(4) . . . . ? N1 C1 C12 N2 -0.9(6) . . . . ? C2 C1 C12 N2 -179.9(3) . . . . ? Sm01 C1 C12 N2 27.4(3) . . . . ? N1 C1 C12 C11 178.7(3) . . . . ? C2 C1 C12 C11 -0.2(4) . . . . ? Sm01 C1 C12 C11 -152.9(3) . . . . ? N1 C1 C12 Sm01 -28.4(3) . . . . ? C2 C1 C12 Sm01 152.7(3) . . . . ? C10 C11 C12 N2 -4.5(7) . . . . ? C7 C11 C12 N2 -179.9(4) . . . . ? C10 C11 C12 C1 175.9(4) . . . . ? C7 C11 C12 C1 0.5(4) . . . . ? C10 C11 C12 Sm01 80.2(9) . . . . ? C7 C11 C12 Sm01 -95.3(6) . . . . ? N1 Sm01 C12 N2 -135.5(3) . . . . ? C43 Sm01 C12 N2 -58.7(2) . . . . ? C45 Sm01 C12 N2 -61.1(3) . . . . ? C44 Sm01 C12 N2 -80.1(3) . . . . ? C42 Sm01 C12 N2 -28.4(2) . . . . ? C41 Sm01 C12 N2 -18.5(3) . . . . ? C35 Sm01 C12 N2 107.0(2) . . . . ? C34 Sm01 C12 N2 135.6(2) . . . . ? C31 Sm01 C12 N2 90.3(2) . . . . ? C33 Sm01 C12 N2 139.8(2) . . . . ? C32 Sm01 C12 N2 108.9(2) . . . . ? N2 Sm01 C12 C1 151.3(4) . . . . ? N1 Sm01 C12 C1 15.8(2) . . . . ? C43 Sm01 C12 C1 92.6(2) . . . . ? C45 Sm01 C12 C1 90.2(3) . . . . ? C44 Sm01 C12 C1 71.1(3) . . . . ? C42 Sm01 C12 C1 122.9(2) . . . . ? C41 Sm01 C12 C1 132.8(2) . . . . ? C35 Sm01 C12 C1 -101.8(2) . . . . ? C34 Sm01 C12 C1 -73.1(2) . . . . ? C31 Sm01 C12 C1 -118.4(2) . . . . ? C33 Sm01 C12 C1 -69.0(2) . . . . ? C32 Sm01 C12 C1 -99.9(2) . . . . ? N2 Sm01 C12 C11 -105.5(7) . . . . ? N1 Sm01 C12 C11 119.0(7) . . . . ? C43 Sm01 C12 C11 -164.2(6) . . . . ? C45 Sm01 C12 C11 -166.6(6) . . . . ? C44 Sm01 C12 C11 174.3(6) . . . . ? C42 Sm01 C12 C11 -133.9(6) . . . . ? C41 Sm01 C12 C11 -124.0(6) . . . . ? C35 Sm01 C12 C11 1.4(6) . . . . ? C34 Sm01 C12 C11 30.1(6) . . . . ? C31 Sm01 C12 C11 -15.2(7) . . . . ? C33 Sm01 C12 C11 34.2(7) . . . . ? C32 Sm01 C12 C11 3.3(7) . . . . ? C31 C32 C33 C34 1.0(5) . . . . ? C37 C32 C33 C34 163.0(4) . . . . ? Sm01 C32 C33 C34 -66.6(3) . . . . ? C31 C32 C33 C38 -165.9(4) . . . . ? C37 C32 C33 C38 -3.8(7) . . . . ? Sm01 C32 C33 C38 126.5(4) . . . . ? C31 C32 C33 Sm01 67.6(3) . . . . ? C37 C32 C33 Sm01 -130.4(4) . . . . ? C35 C34 C33 C32 -0.8(5) . . . . ? C39 C34 C33 C32 -171.4(4) . . . . ? Sm01 C34 C33 C32 68.5(3) . . . . ? C35 C34 C33 C38 165.2(4) . . . . ? C39 C34 C33 C38 -5.5(7) . . . . ? Sm01 C34 C33 C38 -125.5(4) . . . . ? C35 C34 C33 Sm01 -69.3(3) . . . . ? C39 C34 C33 Sm01 120.0(4) . . . . ? N2 Sm01 C33 C32 -99.7(3) . . . . ? N1 Sm01 C33 C32 -174.8(2) . . . . ? C43 Sm01 C33 C32 88.0(3) . . . . ? C45 Sm01 C33 C32 68.7(3) . . . . ? C44 Sm01 C33 C32 94.4(3) . . . . ? C42 Sm01 C33 C32 40.7(3) . . . . ? C41 Sm01 C33 C32 41.4(3) . . . . ? C35 Sm01 C33 C32 -76.6(3) . . . . ? C34 Sm01 C33 C32 -113.7(4) . . . . ? C31 Sm01 C33 C32 -36.4(2) . . . . ? N2 Sm01 C33 C34 14.0(3) . . . . ? N1 Sm01 C33 C34 -61.1(3) . . . . ? C43 Sm01 C33 C34 -158.2(2) . . . . ? C45 Sm01 C33 C34 -177.5(2) . . . . ? C44 Sm01 C33 C34 -151.9(2) . . . . ? C42 Sm01 C33 C34 154.4(2) . . . . ? C41 Sm01 C33 C34 155.1(2) . . . . ? C35 Sm01 C33 C34 37.2(2) . . . . ? C31 Sm01 C33 C34 77.4(3) . . . . ? C32 Sm01 C33 C34 113.7(4) . . . . ? N2 Sm01 C33 C38 139.4(3) . . . . ? N1 Sm01 C33 C38 64.2(4) . . . . ? C43 Sm01 C33 C38 -32.9(5) . . . . ? C45 Sm01 C33 C38 -52.2(4) . . . . ? C44 Sm01 C33 C38 -26.5(4) . . . . ? C42 Sm01 C33 C38 -80.2(4) . . . . ? C41 Sm01 C33 C38 -79.5(4) . . . . ? C35 Sm01 C33 C38 162.5(4) . . . . ? C34 Sm01 C33 C38 125.3(5) . . . . ? C31 Sm01 C33 C38 -157.3(4) . . . . ? C32 Sm01 C33 C38 -120.9(5) . . . . ? C13 C14 C15 C16 0.2(7) . . . . ? C19 C14 C15 C16 -179.0(4) . . . . ? C17 C16 C15 C14 3.0(7) . . . . ? C20 C16 C15 C14 -178.4(5) . . . . ? C3 C4 C5 C6 -1.1(6) . . . . ? C7 C6 C5 C4 1.1(6) . . . . ? C8 C6 C5 C4 -176.5(4) . . . . ? C33 C34 C35 C31 0.3(5) . . . . ? C39 C34 C35 C31 171.1(4) . . . . ? Sm01 C34 C35 C31 -70.9(3) . . . . ? C33 C34 C35 C40 -169.2(3) . . . . ? C39 C34 C35 C40 1.6(6) . . . . ? Sm01 C34 C35 C40 119.5(4) . . . . ? C33 C34 C35 Sm01 71.2(3) . . . . ? C39 C34 C35 Sm01 -118.0(4) . . . . ? N2 Sm01 C35 C34 126.3(2) . . . . ? N1 Sm01 C35 C34 56.5(2) . . . . ? C43 Sm01 C35 C34 -175.3(4) . . . . ? C45 Sm01 C35 C34 -86.5(3) . . . . ? C44 Sm01 C35 C34 -60.9(4) . . . . ? C42 Sm01 C35 C34 -157.2(2) . . . . ? C41 Sm01 C35 C34 -122.5(2) . . . . ? C31 Sm01 C35 C34 -112.3(4) . . . . ? C33 Sm01 C35 C34 -37.2(2) . . . . ? C32 Sm01 C35 C34 -76.0(3) . . . . ? N2 Sm01 C35 C31 -121.4(3) . . . . ? N1 Sm01 C35 C31 168.8(2) . . . . ? C43 Sm01 C35 C31 -63.0(5) . . . . ? C45 Sm01 C35 C31 25.8(3) . . . . ? C44 Sm01 C35 C31 51.4(5) . . . . ? C42 Sm01 C35 C31 -44.9(3) . . . . ? C41 Sm01 C35 C31 -10.2(3) . . . . ? C34 Sm01 C35 C31 112.3(4) . . . . ? C33 Sm01 C35 C31 75.1(3) . . . . ? C32 Sm01 C35 C31 36.3(2) . . . . ? N2 Sm01 C35 C40 4.5(3) . . . . ? N1 Sm01 C35 C40 -65.3(3) . . . . ? C43 Sm01 C35 C40 63.0(6) . . . . ? C45 Sm01 C35 C40 151.8(3) . . . . ? C44 Sm01 C35 C40 177.4(3) . . . . ? C42 Sm01 C35 C40 81.1(4) . . . . ? C41 Sm01 C35 C40 115.8(3) . . . . ? C34 Sm01 C35 C40 -121.7(4) . . . . ? C31 Sm01 C35 C40 126.0(5) . . . . ? C33 Sm01 C35 C40 -158.9(4) . . . . ? C32 Sm01 C35 C40 162.3(4) . . . . ? C33 C32 C31 C35 -0.8(5) . . . . ? C37 C32 C31 C35 -163.3(4) . . . . ? Sm01 C32 C31 C35 67.7(3) . . . . ? C33 C32 C31 C36 168.8(4) . . . . ? C37 C32 C31 C36 6.3(7) . . . . ? Sm01 C32 C31 C36 -122.8(4) . . . . ? C33 C32 C31 Sm01 -68.4(3) . . . . ? C37 C32 C31 Sm01 129.0(4) . . . . ? C34 C35 C31 C32 0.3(4) . . . . ? C40 C35 C31 C32 169.4(4) . . . . ? Sm01 C35 C31 C32 -70.0(3) . . . . ? C34 C35 C31 C36 -168.7(4) . . . . ? C40 C35 C31 C36 0.4(7) . . . . ? Sm01 C35 C31 C36 121.1(4) . . . . ? C34 C35 C31 Sm01 70.2(3) . . . . ? C40 C35 C31 Sm01 -120.6(4) . . . . ? N2 Sm01 C31 C32 174.6(2) . . . . ? N1 Sm01 C31 C32 98.6(3) . . . . ? C43 Sm01 C31 C32 -87.4(3) . . . . ? C45 Sm01 C31 C32 -46.8(3) . . . . ? C44 Sm01 C31 C32 -43.1(3) . . . . ? C42 Sm01 C31 C32 -98.4(3) . . . . ? C41 Sm01 C31 C32 -75.0(3) . . . . ? C35 Sm01 C31 C32 113.6(4) . . . . ? C34 Sm01 C31 C32 76.1(3) . . . . ? C33 Sm01 C31 C32 36.2(2) . . . . ? N2 Sm01 C31 C35 61.0(3) . . . . ? N1 Sm01 C31 C35 -14.9(3) . . . . ? C43 Sm01 C31 C35 159.1(3) . . . . ? C45 Sm01 C31 C35 -160.4(3) . . . . ? C44 Sm01 C31 C35 -156.7(3) . . . . ? C42 Sm01 C31 C35 148.1(3) . . . . ? C41 Sm01 C31 C35 171.4(3) . . . . ? C34 Sm01 C31 C35 -37.4(2) . . . . ? C33 Sm01 C31 C35 -77.3(3) . . . . ? C32 Sm01 C31 C35 -113.6(4) . . . . ? N2 Sm01 C31 C36 -63.9(3) . . . . ? N1 Sm01 C31 C36 -139.9(3) . . . . ? C43 Sm01 C31 C36 34.1(4) . . . . ? C45 Sm01 C31 C36 74.7(3) . . . . ? C44 Sm01 C31 C36 78.4(4) . . . . ? C42 Sm01 C31 C36 23.1(4) . . . . ? C41 Sm01 C31 C36 46.4(3) . . . . ? C35 Sm01 C31 C36 -124.9(5) . . . . ? C34 Sm01 C31 C36 -162.4(4) . . . . ? C33 Sm01 C31 C36 157.7(4) . . . . ? C32 Sm01 C31 C36 121.5(4) . . . . ? C45 C44 C43 C42 0.6(5) . . . . ? C49 C44 C43 C42 -172.3(4) . . . . ? Sm01 C44 C43 C42 68.8(3) . . . . ? C45 C44 C43 C48 174.2(4) . . . . ? C49 C44 C43 C48 1.3(7) . . . . ? Sm01 C44 C43 C48 -117.6(4) . . . . ? C45 C44 C43 Sm01 -68.2(3) . . . . ? C49 C44 C43 Sm01 118.9(4) . . . . ? N2 Sm01 C43 C44 -162.5(2) . . . . ? N1 Sm01 C43 C44 -91.2(2) . . . . ? C45 Sm01 C43 C44 37.5(2) . . . . ? C42 Sm01 C43 C44 113.6(4) . . . . ? C41 Sm01 C43 C44 77.0(3) . . . . ? C35 Sm01 C43 C44 138.7(4) . . . . ? C34 Sm01 C43 C44 -32.4(5) . . . . ? C31 Sm01 C43 C44 93.2(3) . . . . ? C33 Sm01 C43 C44 11.9(3) . . . . ? C32 Sm01 C43 C44 52.5(3) . . . . ? N2 Sm01 C43 C42 83.9(3) . . . . ? N1 Sm01 C43 C42 155.2(3) . . . . ? C45 Sm01 C43 C42 -76.1(3) . . . . ? C44 Sm01 C43 C42 -113.6(4) . . . . ? C41 Sm01 C43 C42 -36.6(2) . . . . ? C35 Sm01 C43 C42 25.1(6) . . . . ? C34 Sm01 C43 C42 -146.0(4) . . . . ? C31 Sm01 C43 C42 -20.4(4) . . . . ? C33 Sm01 C43 C42 -101.7(3) . . . . ? C32 Sm01 C43 C42 -61.1(3) . . . . ? N2 Sm01 C43 C48 -40.7(4) . . . . ? N1 Sm01 C43 C48 30.6(4) . . . . ? C45 Sm01 C43 C48 159.3(5) . . . . ? C44 Sm01 C43 C48 121.8(5) . . . . ? C42 Sm01 C43 C48 -124.6(5) . . . . ? C41 Sm01 C43 C48 -161.2(5) . . . . ? C35 Sm01 C43 C48 -99.5(5) . . . . ? C34 Sm01 C43 C48 89.4(6) . . . . ? C31 Sm01 C43 C48 -145.0(3) . . . . ? C33 Sm01 C43 C48 133.7(4) . . . . ? C32 Sm01 C43 C48 174.3(3) . . . . ? C45 C41 C42 C43 0.0(5) . . . . ? C46 C41 C42 C43 170.4(4) . . . . ? Sm01 C41 C42 C43 -67.7(3) . . . . ? C45 C41 C42 C47 -170.1(4) . . . . ? C46 C41 C42 C47 0.3(7) . . . . ? Sm01 C41 C42 C47 122.2(4) . . . . ? C45 C41 C42 Sm01 67.7(3) . . . . ? C46 C41 C42 Sm01 -121.8(4) . . . . ? C44 C43 C42 C41 -0.4(5) . . . . ? C48 C43 C42 C41 -173.8(4) . . . . ? Sm01 C43 C42 C41 68.3(3) . . . . ? C44 C43 C42 C47 169.9(4) . . . . ? C48 C43 C42 C47 -3.6(7) . . . . ? Sm01 C43 C42 C47 -121.4(4) . . . . ? C44 C43 C42 Sm01 -68.7(3) . . . . ? C48 C43 C42 Sm01 117.8(4) . . . . ? N2 Sm01 C42 C41 153.5(3) . . . . ? N1 Sm01 C42 C41 -140.7(2) . . . . ? C43 Sm01 C42 C41 -113.9(4) . . . . ? C45 Sm01 C42 C41 -36.8(2) . . . . ? C44 Sm01 C42 C41 -77.0(3) . . . . ? C35 Sm01 C42 C41 74.9(3) . . . . ? C34 Sm01 C42 C41 40.4(5) . . . . ? C31 Sm01 C42 C41 52.7(3) . . . . ? C33 Sm01 C42 C41 1.3(3) . . . . ? C32 Sm01 C42 C41 21.3(3) . . . . ? N2 Sm01 C42 C43 -92.6(3) . . . . ? N1 Sm01 C42 C43 -26.8(3) . . . . ? C45 Sm01 C42 C43 77.1(3) . . . . ? C44 Sm01 C42 C43 36.8(2) . . . . ? C41 Sm01 C42 C43 113.9(4) . . . . ? C35 Sm01 C42 C43 -171.3(2) . . . . ? C34 Sm01 C42 C43 154.3(4) . . . . ? C31 Sm01 C42 C43 166.6(2) . . . . ? C33 Sm01 C42 C43 115.2(3) . . . . ? C32 Sm01 C42 C43 135.2(3) . . . . ? N2 Sm01 C42 C47 29.6(4) . . . . ? N1 Sm01 C42 C47 95.3(4) . . . . ? C43 Sm01 C42 C47 122.1(5) . . . . ? C45 Sm01 C42 C47 -160.7(4) . . . . ? C44 Sm01 C42 C47 159.0(4) . . . . ? C41 Sm01 C42 C47 -124.0(5) . . . . ? C35 Sm01 C42 C47 -49.1(4) . . . . ? C34 Sm01 C42 C47 -83.6(5) . . . . ? C31 Sm01 C42 C47 -71.3(4) . . . . ? C33 Sm01 C42 C47 -122.6(4) . . . . ? C32 Sm01 C42 C47 -102.7(4) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.853 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.116 # Attachment '650008_2.cif' data_ccdkvjm007_squeezed _database_code_depnum_ccdc_archive 'CCDC 650008' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C53 H76 Eu N2' _chemical_formula_sum 'C53 H76 Eu N2' _chemical_formula_weight 892.50 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' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M p21/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.250(5) _cell_length_b 18.436(5) _cell_length_c 23.258(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 94.739(5) _cell_angle_gamma 90.000(5) _cell_volume 4380(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max .2 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1884 _exptl_absorpt_coefficient_mu 1.470 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'DENZO and Scalepack (Otwinoski and Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16952 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_av_sigmaI/netI 0.0674 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 27.49 _reflns_number_total 10032 _reflns_number_gt 7080 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^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 10032 _refine_ls_number_parameters 466 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0712 _refine_ls_R_factor_gt 0.0444 _refine_ls_wR_factor_ref 0.1319 _refine_ls_wR_factor_gt 0.1194 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.008 _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 C1 C 0.4734(4) 0.1187(2) 0.86839(17) 0.0248(9) Uani 1 1 d . . . C2 C 0.4641(4) 0.1273(2) 0.93117(18) 0.0297(10) Uani 1 1 d . . . C3 C 0.3849(5) 0.0998(3) 0.9715(2) 0.0421(12) Uani 1 1 d . . . H3 H 0.3202 0.0660 0.9607 0.050 Uiso 1 1 calc R . . C4 C 0.4039(6) 0.1237(3) 1.0294(2) 0.0565(15) Uani 1 1 d . . . H4 H 0.3495 0.1054 1.0560 0.068 Uiso 1 1 calc R . . C5 C 0.4982(6) 0.1724(3) 1.0479(2) 0.0553(15) Uani 1 1 d . . . H5 H 0.5074 0.1862 1.0865 0.066 Uiso 1 1 calc R . . C6 C 0.5824(5) 0.2021(3) 1.0088(2) 0.0453(13) Uani 1 1 d . . . C7 C 0.5621(4) 0.1778(2) 0.95082(19) 0.0339(11) Uani 1 1 d . . . C8 C 0.6830(6) 0.2534(3) 1.0224(2) 0.0534(15) Uani 1 1 d . . . H8 H 0.7006 0.2694 1.0601 0.064 Uiso 1 1 calc R . . C9 C 0.7539(5) 0.2790(3) 0.9798(2) 0.0536(15) Uani 1 1 d . . . H9 H 0.8179 0.3138 0.9891 0.064 Uiso 1 1 calc R . . C10 C 0.7344(5) 0.2549(3) 0.9221(2) 0.0461(13) Uani 1 1 d . . . H10 H 0.7857 0.2733 0.8943 0.055 Uiso 1 1 calc R . . C11 C 0.6385(4) 0.2038(2) 0.90706(19) 0.0314(10) Uani 1 1 d . . . C12 C 0.5898(4) 0.1661(2) 0.85252(18) 0.0262(9) Uani 1 1 d . . . C13 C 0.2902(4) 0.0381(2) 0.83578(19) 0.0285(10) Uani 1 1 d . . . C14 C 0.3251(5) -0.0263(3) 0.8757(2) 0.0416(12) Uani 1 1 d . . . H14A H 0.3664 -0.0634 0.8547 0.062 Uiso 1 1 calc R . . H14B H 0.2469 -0.0453 0.8901 0.062 Uiso 1 1 calc R . . H14C H 0.3841 -0.0105 0.9075 0.062 Uiso 1 1 calc R . . C15 C 0.1793(4) 0.0859(3) 0.8555(2) 0.0404(12) Uani 1 1 d . . . H15A H 0.2076 0.1088 0.8915 0.061 Uiso 1 1 calc R . . H15B H 0.1038 0.0564 0.8604 0.061 Uiso 1 1 calc R . . H15C H 0.1572 0.1225 0.8269 0.061 Uiso 1 1 calc R . . C16 C 0.2466(4) 0.0094(3) 0.7761(2) 0.0354(11) Uani 1 1 d . . . H16A H 0.2253 0.0493 0.7505 0.053 Uiso 1 1 calc R . . H16B H 0.1708 -0.0208 0.7782 0.053 Uiso 1 1 calc R . . H16C H 0.3160 -0.0186 0.7618 0.053 Uiso 1 1 calc R . . C17 C 0.7328(4) 0.2106(2) 0.7813(2) 0.0340(11) Uani 1 1 d . . . C18 C 0.8654(4) 0.1894(3) 0.8139(2) 0.0458(13) Uani 1 1 d . . . H18A H 0.8524 0.1790 0.8534 0.069 Uiso 1 1 calc R . . H18B H 0.9261 0.2288 0.8121 0.069 Uiso 1 1 calc R . . H18C H 0.8997 0.1472 0.7962 0.069 Uiso 1 1 calc R . . C19 C 0.6988(5) 0.2905(3) 0.7840(2) 0.0446(13) Uani 1 1 d . . . H19A H 0.6278 0.3011 0.7557 0.067 Uiso 1 1 calc R . . H19B H 0.7738 0.3190 0.7762 0.067 Uiso 1 1 calc R . . H19C H 0.6733 0.3021 0.8217 0.067 Uiso 1 1 calc R . . C20 C 0.7386(5) 0.1915(3) 0.7177(2) 0.0447(13) Uani 1 1 d . . . H20A H 0.6571 0.2041 0.6967 0.067 Uiso 1 1 d R . . H20B H 0.8085 0.2178 0.7022 0.067 Uiso 1 1 d R . . H20C H 0.7536 0.1404 0.7141 0.067 Uiso 1 1 d R . . C21 C 0.5436(5) -0.0796(2) 0.7284(2) 0.0343(11) Uani 1 1 d . . . C22 C 0.6435(5) -0.0492(3) 0.7647(2) 0.0432(13) Uani 1 1 d . . . C23 C 0.7324(4) -0.0144(3) 0.7297(2) 0.0381(12) Uani 1 1 d . . . C24 C 0.6815(4) -0.0245(2) 0.6719(2) 0.0326(10) Uani 1 1 d . . . C25 C 0.5655(4) -0.0649(2) 0.6722(2) 0.0338(11) Uani 1 1 d . . . C26 C 0.4424(5) -0.1361(3) 0.7446(3) 0.0634(17) Uani 1 1 d . . . H26A H 0.4680 -0.1833 0.7322 0.095 Uiso 1 1 calc R . . H26B H 0.3581 -0.1240 0.7260 0.095 Uiso 1 1 calc R . . H26C H 0.4380 -0.1362 0.7857 0.095 Uiso 1 1 calc R . . C27 C 0.6676(7) -0.0617(4) 0.8295(2) 0.0680(19) Uani 1 1 d . . . H27A H 0.5878 -0.0772 0.8446 0.102 Uiso 1 1 calc R . . H27B H 0.6970 -0.0174 0.8480 0.102 Uiso 1 1 calc R . . H27C H 0.7333 -0.0985 0.8366 0.102 Uiso 1 1 calc R . . C28 C 0.8693(5) 0.0083(3) 0.7514(3) 0.079(2) Uani 1 1 d . . . H28A H 0.9236 -0.0339 0.7573 0.118 Uiso 1 1 calc R . . H28B H 0.8666 0.0339 0.7872 0.118 Uiso 1 1 calc R . . H28C H 0.9049 0.0394 0.7235 0.118 Uiso 1 1 calc R . . C29 C 0.7523(7) -0.0016(4) 0.6211(3) 0.072(2) Uani 1 1 d . . . H29A H 0.7205 -0.0292 0.5878 0.108 Uiso 1 1 calc R . . H29B H 0.8444 -0.0102 0.6292 0.108 Uiso 1 1 calc R . . H29C H 0.7374 0.0490 0.6138 0.108 Uiso 1 1 calc R . . C30 C 0.4931(6) -0.0995(3) 0.6198(2) 0.0559(15) Uani 1 1 d . . . H30A H 0.5035 -0.1512 0.6218 0.084 Uiso 1 1 calc R . . H30B H 0.5282 -0.0817 0.5855 0.084 Uiso 1 1 calc R . . H30C H 0.4018 -0.0876 0.6188 0.084 Uiso 1 1 calc R . . C31 C 0.2713(4) 0.1588(2) 0.66730(19) 0.0303(10) Uani 1 1 d . . . C32 C 0.3778(4) 0.2057(3) 0.65690(19) 0.0336(11) Uani 1 1 d . . . C33 C 0.4492(5) 0.1718(3) 0.6151(2) 0.0413(13) Uani 1 1 d . . . C34 C 0.3895(6) 0.1050(3) 0.6000(2) 0.0500(14) Uani 1 1 d . . . C35 C 0.2802(5) 0.0975(3) 0.6321(2) 0.0366(11) Uani 1 1 d . . . C36 C 0.1593(5) 0.1819(3) 0.7009(2) 0.0485(14) Uani 1 1 d . . . H36A H 0.1144 0.2220 0.6817 0.073 Uiso 1 1 calc R . . H36B H 0.1923 0.1965 0.7390 0.073 Uiso 1 1 calc R . . H36C H 0.0996 0.1421 0.7035 0.073 Uiso 1 1 calc R . . C37 C 0.3891(5) 0.2830(3) 0.6790(3) 0.0570(15) Uani 1 1 d . . . H37A H 0.4714 0.3031 0.6702 0.086 Uiso 1 1 calc R . . H37B H 0.3839 0.2832 0.7201 0.086 Uiso 1 1 calc R . . H37C H 0.3190 0.3116 0.6609 0.086 Uiso 1 1 calc R . . C38 C 0.5585(5) 0.2038(4) 0.5840(3) 0.083(2) Uani 1 1 d . . . H38A H 0.5311 0.2082 0.5437 0.124 Uiso 1 1 calc R . . H38B H 0.6338 0.1727 0.5889 0.124 Uiso 1 1 calc R . . H38C H 0.5804 0.2508 0.5997 0.124 Uiso 1 1 calc R . . C39 C 0.4257(9) 0.0596(4) 0.5506(2) 0.100(3) Uani 1 1 d . . . H39A H 0.3527 0.0297 0.5373 0.151 Uiso 1 1 calc R . . H39B H 0.4990 0.0293 0.5630 0.151 Uiso 1 1 calc R . . H39C H 0.4489 0.0905 0.5199 0.151 Uiso 1 1 calc R . . C40 C 0.1831(6) 0.0354(3) 0.6267(3) 0.0682(19) Uani 1 1 d . . . H40A H 0.1677 0.0216 0.5869 0.102 Uiso 1 1 calc R . . H40B H 0.1021 0.0504 0.6410 0.102 Uiso 1 1 calc R . . H40C H 0.2178 -0.0053 0.6487 0.102 Uiso 1 1 calc R . . C41 C 0.4442(12) 0.3916(8) 1.0164(6) 0.253(10) Uani 1 1 d . . . H41A H 0.4070 0.4394 1.0167 0.379 Uiso 1 1 calc R . . H41B H 0.5379 0.3952 1.0180 0.379 Uiso 1 1 calc R . . H41C H 0.4196 0.3649 1.0493 0.379 Uiso 1 1 calc R . . C42 C 0.3963(8) 0.3544(4) 0.9641(4) 0.078(2) Uani 1 1 d . . . C43 C 0.4450(7) 0.3647(4) 0.9090(5) 0.097(3) Uani 1 1 d . . . H43 H 0.5140 0.3960 0.9035 0.117 Uiso 1 1 calc R . . C44 C 0.3788(8) 0.3221(4) 0.8610(3) 0.073(2) Uani 1 1 d . . . H44 H 0.4028 0.3274 0.8235 0.088 Uiso 1 1 calc R . . C45 C 0.2887(9) 0.2784(5) 0.8721(5) 0.090(3) Uani 1 1 d . . . H45 H 0.2513 0.2500 0.8420 0.109 Uiso 1 1 calc R . . C46 C 0.2458(9) 0.2707(6) 0.9217(6) 0.113(3) Uani 1 1 d . . . H46 H 0.1771 0.2388 0.9263 0.135 Uiso 1 1 calc R . . C47 C 0.2966(8) 0.3065(5) 0.9657(4) 0.086(3) Uani 1 1 d . . . H47 H 0.2621 0.2989 1.0010 0.104 Uiso 1 1 calc R . . N1 N 0.4082(3) 0.08377(17) 0.82707(15) 0.0237(8) Uani 1 1 d . . . N2 N 0.6233(3) 0.16501(18) 0.80081(15) 0.0240(8) Uani 1 1 d . . . Eu1 Eu 0.498432(18) 0.076841(11) 0.717078(8) 0.02192(9) 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 C1 0.024(2) 0.024(2) 0.025(2) -0.0021(18) -0.0038(16) 0.0066(17) C2 0.033(2) 0.031(3) 0.024(2) -0.0007(19) -0.0031(18) 0.0066(19) C3 0.055(3) 0.045(3) 0.026(3) 0.004(2) 0.001(2) 0.005(2) C4 0.076(4) 0.073(4) 0.020(3) 0.006(3) 0.007(3) 0.006(3) C5 0.080(4) 0.063(4) 0.022(3) -0.002(3) -0.002(3) 0.016(3) C6 0.064(3) 0.044(3) 0.026(3) -0.007(2) -0.010(2) 0.016(3) C7 0.042(3) 0.032(3) 0.027(2) -0.003(2) -0.0091(19) 0.010(2) C8 0.070(4) 0.048(4) 0.038(3) -0.020(3) -0.022(3) 0.007(3) C9 0.065(4) 0.043(3) 0.048(4) -0.019(3) -0.021(3) -0.003(3) C10 0.047(3) 0.040(3) 0.049(3) -0.009(2) -0.010(2) -0.005(2) C11 0.033(2) 0.031(3) 0.028(2) -0.003(2) -0.0083(18) 0.0009(19) C12 0.029(2) 0.021(2) 0.028(2) 0.0007(18) -0.0054(17) 0.0039(17) C13 0.021(2) 0.032(3) 0.033(3) 0.002(2) 0.0048(17) -0.0038(18) C14 0.042(3) 0.037(3) 0.046(3) 0.010(2) 0.005(2) -0.008(2) C15 0.026(2) 0.051(3) 0.045(3) 0.004(2) 0.007(2) 0.004(2) C16 0.025(2) 0.036(3) 0.044(3) -0.004(2) -0.0036(19) -0.0058(19) C17 0.029(2) 0.031(3) 0.042(3) 0.000(2) 0.0023(19) -0.0090(19) C18 0.029(2) 0.044(3) 0.065(4) -0.003(3) 0.004(2) -0.010(2) C19 0.040(3) 0.037(3) 0.056(3) 0.005(3) -0.002(2) -0.013(2) C20 0.041(3) 0.048(3) 0.046(3) 0.007(3) 0.011(2) -0.012(2) C21 0.035(2) 0.022(2) 0.047(3) 0.008(2) 0.009(2) 0.0045(19) C22 0.065(3) 0.036(3) 0.028(3) 0.003(2) 0.001(2) 0.028(3) C23 0.026(2) 0.030(3) 0.057(3) -0.009(2) -0.007(2) 0.0055(19) C24 0.038(2) 0.025(2) 0.037(3) 0.005(2) 0.013(2) 0.0122(19) C25 0.036(3) 0.025(3) 0.039(3) -0.003(2) -0.003(2) 0.0083(19) C26 0.062(4) 0.037(3) 0.094(5) -0.002(3) 0.026(3) -0.004(3) C27 0.088(5) 0.082(5) 0.033(3) 0.006(3) 0.000(3) 0.031(4) C28 0.036(3) 0.050(4) 0.148(7) -0.015(4) -0.011(4) 0.007(3) C29 0.097(5) 0.067(4) 0.058(4) 0.016(3) 0.039(4) 0.029(4) C30 0.070(4) 0.040(3) 0.054(4) -0.014(3) -0.016(3) 0.007(3) C31 0.030(2) 0.032(3) 0.027(2) 0.003(2) -0.0049(18) 0.0094(19) C32 0.039(3) 0.032(3) 0.028(3) 0.009(2) -0.0043(19) 0.010(2) C33 0.042(3) 0.056(3) 0.027(3) 0.021(2) 0.005(2) 0.019(2) C34 0.080(4) 0.049(3) 0.019(3) -0.002(2) -0.004(2) 0.036(3) C35 0.048(3) 0.032(3) 0.026(3) -0.001(2) -0.016(2) 0.008(2) C36 0.039(3) 0.060(4) 0.047(3) 0.011(3) 0.009(2) 0.020(2) C37 0.059(3) 0.041(3) 0.068(4) 0.008(3) -0.012(3) 0.005(3) C38 0.054(4) 0.141(7) 0.056(4) 0.060(4) 0.019(3) 0.029(4) C39 0.186(8) 0.094(5) 0.018(3) -0.006(3) -0.010(4) 0.092(6) C40 0.088(4) 0.046(4) 0.063(4) -0.001(3) -0.045(3) -0.003(3) C41 0.201(13) 0.289(16) 0.242(15) -0.213(14) -0.142(12) 0.169(12) C42 0.067(4) 0.072(5) 0.092(6) -0.042(4) -0.010(4) 0.032(4) C43 0.062(4) 0.048(4) 0.187(10) 0.028(5) 0.039(5) 0.025(3) C44 0.096(6) 0.063(5) 0.062(5) 0.013(4) 0.014(4) 0.047(4) C45 0.085(6) 0.064(5) 0.117(8) 0.000(6) -0.022(5) 0.033(5) C46 0.086(6) 0.104(8) 0.146(10) 0.026(8) -0.002(7) 0.042(5) C47 0.079(5) 0.116(7) 0.064(5) 0.013(5) 0.007(4) 0.050(5) N1 0.0199(17) 0.028(2) 0.0232(19) 0.0058(15) -0.0008(14) 0.0021(14) N2 0.0249(17) 0.0203(18) 0.026(2) 0.0028(15) 0.0007(14) -0.0054(14) Eu1 0.02299(13) 0.02287(13) 0.01960(13) 0.00046(9) -0.00011(8) 0.00182(8) _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 C1 N1 1.295(5) . ? C1 C2 1.480(6) . ? C1 C12 1.548(6) . ? C2 C3 1.387(6) . ? C2 C7 1.418(6) . ? C3 C4 1.415(7) . ? C3 H3 0.9300 . ? C4 C5 1.363(8) . ? C4 H4 0.9300 . ? C5 C6 1.414(8) . ? C5 H5 0.9300 . ? C6 C7 1.419(6) . ? C6 C8 1.416(8) . ? C7 C11 1.417(7) . ? C8 C9 1.361(8) . ? C8 H8 0.9300 . ? C9 C10 1.411(7) . ? C9 H9 0.9300 . ? C10 C11 1.387(6) . ? C10 H10 0.9300 . ? C11 C12 1.495(6) . ? C12 N2 1.278(5) . ? C13 N1 1.501(5) . ? C13 C16 1.519(6) . ? C13 C14 1.532(6) . ? C13 C15 1.538(6) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 N2 1.502(5) . ? C17 C19 1.518(7) . ? C17 C20 1.527(7) . ? C17 C18 1.550(6) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 Eu1 3.244(5) . ? C20 H20A 0.9601 . ? C20 H20B 0.9600 . ? C20 H20C 0.9601 . ? C21 C25 1.371(7) . ? C21 C22 1.389(7) . ? C21 C26 1.538(7) . ? C21 Eu1 2.929(4) . ? C22 C23 1.424(7) . ? C22 C27 1.525(7) . ? C22 Eu1 2.926(5) . ? C23 C24 1.412(7) . ? C23 C28 1.511(7) . ? C23 Eu1 2.924(4) . ? C24 C25 1.404(6) . ? C24 C29 1.497(7) . ? C24 Eu1 2.905(4) . ? C25 C30 1.515(7) . ? C25 Eu1 2.917(4) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C35 1.403(6) . ? C31 C32 1.428(6) . ? C31 C36 1.504(6) . ? C31 Eu1 2.932(4) . ? C32 C33 1.412(7) . ? C32 C37 1.516(7) . ? C32 Eu1 2.974(4) . ? C33 C34 1.406(8) . ? C33 C38 1.503(7) . ? C33 Eu1 2.958(4) . ? C34 C35 1.403(7) . ? C34 C39 1.493(7) . ? C34 Eu1 2.903(5) . ? C35 C40 1.517(8) . ? C35 Eu1 2.885(4) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 C42 1.447(11) . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 C47 1.353(11) . ? C42 C43 1.427(11) . ? C43 C44 1.482(11) . ? C43 H43 0.9300 . ? C44 C45 1.269(11) . ? C44 H44 0.9300 . ? C45 C46 1.277(12) . ? C45 H45 0.9300 . ? C46 C47 1.290(12) . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? N1 Eu1 2.794(3) . ? N2 Eu1 2.768(3) . ? 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 N1 C1 C2 135.6(4) . . ? N1 C1 C12 117.7(4) . . ? C2 C1 C12 106.8(3) . . ? C3 C2 C7 117.5(4) . . ? C3 C2 C1 135.9(4) . . ? C7 C2 C1 106.7(4) . . ? C2 C3 C4 119.2(5) . . ? C2 C3 H3 120.4 . . ? C4 C3 H3 120.4 . . ? C5 C4 C3 122.9(5) . . ? C5 C4 H4 118.5 . . ? C3 C4 H4 118.5 . . ? C4 C5 C6 120.5(5) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C5 C6 C7 116.1(5) . . ? C5 C6 C8 125.9(5) . . ? C7 C6 C8 118.0(5) . . ? C2 C7 C11 114.1(4) . . ? C2 C7 C6 123.9(5) . . ? C11 C7 C6 122.0(4) . . ? C9 C8 C6 119.5(5) . . ? C9 C8 H8 120.3 . . ? C6 C8 H8 120.3 . . ? C8 C9 C10 122.7(5) . . ? C8 C9 H9 118.6 . . ? C10 C9 H9 118.6 . . ? C11 C10 C9 119.7(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C7 118.1(4) . . ? C10 C11 C12 135.2(4) . . ? C7 C11 C12 106.7(4) . . ? N2 C12 C11 135.2(4) . . ? N2 C12 C1 119.2(4) . . ? C11 C12 C1 105.6(4) . . ? N1 C13 C16 104.6(3) . . ? N1 C13 C14 111.4(3) . . ? C16 C13 C14 108.7(4) . . ? N1 C13 C15 110.1(4) . . ? C16 C13 C15 107.7(4) . . ? C14 C13 C15 113.9(4) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N2 C17 C19 110.5(4) . . ? N2 C17 C20 104.7(3) . . ? C19 C17 C20 106.9(4) . . ? N2 C17 C18 111.0(4) . . ? C19 C17 C18 114.8(4) . . ? C20 C17 C18 108.3(4) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 Eu1 93.7(3) . . ? C17 C20 H20A 109.5 . . ? Eu1 C20 H20A 61.8 . . ? C17 C20 H20B 109.7 . . ? Eu1 C20 H20B 156.6 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.2 . . ? Eu1 C20 H20C 59.1 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C25 C21 C22 109.2(4) . . ? C25 C21 C26 122.2(5) . . ? C22 C21 C26 127.1(5) . . ? C25 C21 Eu1 75.9(3) . . ? C22 C21 Eu1 76.1(3) . . ? C26 C21 Eu1 125.7(3) . . ? C21 C22 C23 108.0(4) . . ? C21 C22 C27 126.1(5) . . ? C23 C22 C27 125.0(5) . . ? C21 C22 Eu1 76.4(3) . . ? C23 C22 Eu1 75.8(3) . . ? C27 C22 Eu1 122.0(3) . . ? C24 C23 C22 106.3(4) . . ? C24 C23 C28 127.9(5) . . ? C22 C23 C28 123.7(5) . . ? C24 C23 Eu1 75.2(2) . . ? C22 C23 Eu1 76.0(3) . . ? C28 C23 Eu1 127.3(3) . . ? C25 C24 C23 108.2(4) . . ? C25 C24 C29 128.2(5) . . ? C23 C24 C29 123.3(5) . . ? C25 C24 Eu1 76.5(2) . . ? C23 C24 Eu1 76.7(2) . . ? C29 C24 Eu1 118.3(3) . . ? C21 C25 C24 108.3(4) . . ? C21 C25 C30 125.2(5) . . ? C24 C25 C30 125.3(5) . . ? C21 C25 Eu1 76.9(3) . . ? C24 C25 Eu1 75.5(2) . . ? C30 C25 Eu1 123.4(3) . . ? C21 C26 H26A 109.5 . . ? C21 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C21 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C23 C28 H28A 109.5 . . ? C23 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C23 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C24 C29 H29A 109.5 . . ? C24 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C24 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C35 C31 C32 107.5(4) . . ? C35 C31 C36 128.4(4) . . ? C32 C31 C36 122.9(4) . . ? C35 C31 Eu1 74.2(2) . . ? C32 C31 Eu1 77.6(2) . . ? C36 C31 Eu1 123.8(3) . . ? C33 C32 C31 107.2(4) . . ? C33 C32 C37 128.4(5) . . ? C31 C32 C37 123.3(4) . . ? C33 C32 Eu1 75.6(3) . . ? C31 C32 Eu1 74.4(2) . . ? C37 C32 Eu1 125.0(3) . . ? C34 C33 C32 108.6(4) . . ? C34 C33 C38 123.4(5) . . ? C32 C33 C38 127.4(6) . . ? C34 C33 Eu1 74.0(3) . . ? C32 C33 Eu1 76.9(3) . . ? C38 C33 Eu1 122.2(3) . . ? C35 C34 C33 107.7(4) . . ? C35 C34 C39 127.9(7) . . ? C33 C34 C39 123.5(6) . . ? C35 C34 Eu1 75.3(3) . . ? C33 C34 Eu1 78.3(3) . . ? C39 C34 Eu1 121.4(3) . . ? C34 C35 C31 109.0(4) . . ? C34 C35 C40 125.3(5) . . ? C31 C35 C40 125.7(5) . . ? C34 C35 Eu1 76.7(3) . . ? C31 C35 Eu1 77.9(2) . . ? C40 C35 Eu1 115.1(3) . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C33 C38 H38A 109.5 . . ? C33 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C33 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C47 C42 C43 115.6(7) . . ? C47 C42 C41 119.4(11) . . ? C43 C42 C41 125.0(11) . . ? C42 C43 C44 115.7(7) . . ? C42 C43 H43 122.1 . . ? C44 C43 H43 122.1 . . ? C45 C44 C43 118.6(8) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? C44 C45 C46 124.4(11) . . ? C44 C45 H45 117.8 . . ? C46 C45 H45 117.8 . . ? C45 C46 C47 120.9(11) . . ? C45 C46 H46 119.5 . . ? C47 C46 H46 119.5 . . ? C46 C47 C42 124.6(9) . . ? C46 C47 H47 117.7 . . ? C42 C47 H47 117.7 . . ? C1 N1 C13 123.4(4) . . ? C1 N1 Eu1 120.8(3) . . ? C13 N1 Eu1 115.4(2) . . ? C12 N2 C17 122.8(4) . . ? C12 N2 Eu1 121.8(3) . . ? C17 N2 Eu1 115.4(3) . . ? N2 Eu1 N1 59.84(10) . . ? N2 Eu1 C35 133.76(12) . . ? N1 Eu1 C35 108.96(12) . . ? N2 Eu1 C34 132.43(14) . . ? N1 Eu1 C34 136.05(13) . . ? C35 Eu1 C34 28.05(15) . . ? N2 Eu1 C24 110.92(12) . . ? N1 Eu1 C24 129.27(11) . . ? C35 Eu1 C24 108.94(14) . . ? C34 Eu1 C24 89.18(13) . . ? N2 Eu1 C25 131.99(11) . . ? N1 Eu1 C25 118.29(12) . . ? C35 Eu1 C25 93.75(13) . . ? C34 Eu1 C25 84.74(14) . . ? C24 Eu1 C25 27.92(13) . . ? N2 Eu1 C23 86.54(12) . . ? N1 Eu1 C23 105.39(13) . . ? C35 Eu1 C23 136.68(14) . . ? C34 Eu1 C23 116.45(14) . . ? C24 Eu1 C23 28.04(13) . . ? C25 Eu1 C23 45.97(13) . . ? N2 Eu1 C22 90.53(13) . . ? N1 Eu1 C22 83.46(12) . . ? C35 Eu1 C22 134.82(15) . . ? C34 Eu1 C22 129.85(14) . . ? C24 Eu1 C22 45.82(13) . . ? C25 Eu1 C22 45.30(14) . . ? C23 Eu1 C22 28.18(14) . . ? N2 Eu1 C21 117.02(13) . . ? N1 Eu1 C21 91.39(12) . . ? C35 Eu1 C21 107.43(14) . . ? C34 Eu1 C21 107.83(15) . . ? C24 Eu1 C21 45.38(13) . . ? C25 Eu1 C21 27.13(13) . . ? C23 Eu1 C21 45.77(14) . . ? C22 Eu1 C21 27.45(15) . . ? N2 Eu1 C31 106.32(11) . . ? N1 Eu1 C31 91.49(11) . . ? C35 Eu1 C31 27.90(12) . . ? C34 Eu1 C31 46.07(13) . . ? C24 Eu1 C31 134.76(13) . . ? C25 Eu1 C31 121.55(13) . . ? C23 Eu1 C31 162.51(14) . . ? C22 Eu1 C31 157.01(15) . . ? C21 Eu1 C31 131.10(14) . . ? N2 Eu1 C33 104.79(14) . . ? N1 Eu1 C33 131.31(12) . . ? C35 Eu1 C33 45.67(14) . . ? C34 Eu1 C33 27.75(15) . . ? C24 Eu1 C33 99.37(13) . . ? C25 Eu1 C33 105.83(15) . . ? C23 Eu1 C33 120.31(14) . . ? C22 Eu1 C33 145.17(13) . . ? C21 Eu1 C33 132.06(15) . . ? C31 Eu1 C33 45.67(12) . . ? N2 Eu1 C32 90.70(11) . . ? N1 Eu1 C32 103.78(11) . . ? C35 Eu1 C32 45.85(13) . . ? C34 Eu1 C32 45.82(14) . . ? C24 Eu1 C32 126.82(13) . . ? C25 Eu1 C32 130.42(13) . . ? C23 Eu1 C32 144.32(14) . . ? C22 Eu1 C32 172.21(14) . . ? C21 Eu1 C32 152.28(14) . . ? C31 Eu1 C32 27.98(12) . . ? C33 Eu1 C32 27.53(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 2.8(9) . . . . ? C12 C1 C2 C3 -178.9(5) . . . . ? N1 C1 C2 C7 -176.0(5) . . . . ? C12 C1 C2 C7 2.3(4) . . . . ? C7 C2 C3 C4 0.9(7) . . . . ? C1 C2 C3 C4 -177.8(5) . . . . ? C2 C3 C4 C5 -0.9(8) . . . . ? C3 C4 C5 C6 0.5(9) . . . . ? C4 C5 C6 C7 -0.3(8) . . . . ? C4 C5 C6 C8 179.4(5) . . . . ? C3 C2 C7 C11 -179.7(4) . . . . ? C1 C2 C7 C11 -0.7(5) . . . . ? C3 C2 C7 C6 -0.8(7) . . . . ? C1 C2 C7 C6 178.3(4) . . . . ? C5 C6 C7 C2 0.4(7) . . . . ? C8 C6 C7 C2 -179.3(4) . . . . ? C5 C6 C7 C11 179.3(4) . . . . ? C8 C6 C7 C11 -0.4(7) . . . . ? C5 C6 C8 C9 -177.9(5) . . . . ? C7 C6 C8 C9 1.7(8) . . . . ? C6 C8 C9 C10 -2.0(9) . . . . ? C8 C9 C10 C11 0.8(8) . . . . ? C9 C10 C11 C7 0.5(7) . . . . ? C9 C10 C11 C12 180.0(5) . . . . ? C2 C7 C11 C10 178.3(4) . . . . ? C6 C7 C11 C10 -0.7(7) . . . . ? C2 C7 C11 C12 -1.3(5) . . . . ? C6 C7 C11 C12 179.7(4) . . . . ? C10 C11 C12 N2 4.1(9) . . . . ? C7 C11 C12 N2 -176.4(5) . . . . ? C10 C11 C12 C1 -176.8(5) . . . . ? C7 C11 C12 C1 2.7(4) . . . . ? N1 C1 C12 N2 -5.1(6) . . . . ? C2 C1 C12 N2 176.2(4) . . . . ? N1 C1 C12 C11 175.6(3) . . . . ? C2 C1 C12 C11 -3.1(4) . . . . ? N2 C17 C20 Eu1 0.0(3) . . . . ? C19 C17 C20 Eu1 -117.3(3) . . . . ? C18 C17 C20 Eu1 118.5(3) . . . . ? C25 C21 C22 C23 -0.5(5) . . . . ? C26 C21 C22 C23 165.5(5) . . . . ? Eu1 C21 C22 C23 -69.9(3) . . . . ? C25 C21 C22 C27 -170.6(5) . . . . ? C26 C21 C22 C27 -4.6(8) . . . . ? Eu1 C21 C22 C27 120.0(5) . . . . ? C25 C21 C22 Eu1 69.5(3) . . . . ? C26 C21 C22 Eu1 -124.6(5) . . . . ? C21 C22 C23 C24 0.6(5) . . . . ? C27 C22 C23 C24 170.9(5) . . . . ? Eu1 C22 C23 C24 -69.7(3) . . . . ? C21 C22 C23 C28 -164.0(5) . . . . ? C27 C22 C23 C28 6.3(8) . . . . ? Eu1 C22 C23 C28 125.7(5) . . . . ? C21 C22 C23 Eu1 70.3(3) . . . . ? C27 C22 C23 Eu1 -119.4(5) . . . . ? C22 C23 C24 C25 -0.6(5) . . . . ? C28 C23 C24 C25 163.2(5) . . . . ? Eu1 C23 C24 C25 -70.8(3) . . . . ? C22 C23 C24 C29 -174.4(4) . . . . ? C28 C23 C24 C29 -10.7(8) . . . . ? Eu1 C23 C24 C29 115.4(4) . . . . ? C22 C23 C24 Eu1 70.2(3) . . . . ? C28 C23 C24 Eu1 -126.0(5) . . . . ? C22 C21 C25 C24 0.1(5) . . . . ? C26 C21 C25 C24 -166.7(4) . . . . ? Eu1 C21 C25 C24 69.7(3) . . . . ? C22 C21 C25 C30 168.5(4) . . . . ? C26 C21 C25 C30 1.7(7) . . . . ? Eu1 C21 C25 C30 -121.9(5) . . . . ? C22 C21 C25 Eu1 -69.6(3) . . . . ? C26 C21 C25 Eu1 123.6(4) . . . . ? C23 C24 C25 C21 0.3(5) . . . . ? C29 C24 C25 C21 173.7(5) . . . . ? Eu1 C24 C25 C21 -70.6(3) . . . . ? C23 C24 C25 C30 -168.1(4) . . . . ? C29 C24 C25 C30 5.4(8) . . . . ? Eu1 C24 C25 C30 121.0(5) . . . . ? C23 C24 C25 Eu1 70.9(3) . . . . ? C29 C24 C25 Eu1 -115.6(5) . . . . ? C35 C31 C32 C33 0.3(5) . . . . ? C36 C31 C32 C33 -168.5(4) . . . . ? Eu1 C31 C32 C33 69.1(3) . . . . ? C35 C31 C32 C37 169.3(4) . . . . ? C36 C31 C32 C37 0.5(7) . . . . ? Eu1 C31 C32 C37 -122.0(4) . . . . ? C35 C31 C32 Eu1 -68.8(3) . . . . ? C36 C31 C32 Eu1 122.4(4) . . . . ? C31 C32 C33 C34 -0.5(5) . . . . ? C37 C32 C33 C34 -168.7(4) . . . . ? Eu1 C32 C33 C34 67.8(3) . . . . ? C31 C32 C33 C38 171.0(4) . . . . ? C37 C32 C33 C38 2.8(8) . . . . ? Eu1 C32 C33 C38 -120.7(5) . . . . ? C31 C32 C33 Eu1 -68.3(3) . . . . ? C37 C32 C33 Eu1 123.5(5) . . . . ? C32 C33 C34 C35 0.5(5) . . . . ? C38 C33 C34 C35 -171.4(4) . . . . ? Eu1 C33 C34 C35 70.2(3) . . . . ? C32 C33 C34 C39 170.3(5) . . . . ? C38 C33 C34 C39 -1.6(8) . . . . ? Eu1 C33 C34 C39 -120.0(5) . . . . ? C32 C33 C34 Eu1 -69.7(3) . . . . ? C38 C33 C34 Eu1 118.4(4) . . . . ? C33 C34 C35 C31 -0.3(5) . . . . ? C39 C34 C35 C31 -169.5(5) . . . . ? Eu1 C34 C35 C31 72.0(3) . . . . ? C33 C34 C35 C40 176.2(4) . . . . ? C39 C34 C35 C40 7.0(8) . . . . ? Eu1 C34 C35 C40 -111.5(5) . . . . ? C33 C34 C35 Eu1 -72.3(3) . . . . ? C39 C34 C35 Eu1 118.5(5) . . . . ? C32 C31 C35 C34 0.0(5) . . . . ? C36 C31 C35 C34 167.9(4) . . . . ? Eu1 C31 C35 C34 -71.2(3) . . . . ? C32 C31 C35 C40 -176.5(4) . . . . ? C36 C31 C35 C40 -8.5(8) . . . . ? Eu1 C31 C35 C40 112.3(5) . . . . ? C32 C31 C35 Eu1 71.2(3) . . . . ? C36 C31 C35 Eu1 -120.9(5) . . . . ? C47 C42 C43 C44 0.7(9) . . . . ? C41 C42 C43 C44 -178.4(7) . . . . ? C42 C43 C44 C45 -2.6(9) . . . . ? C43 C44 C45 C46 3.6(11) . . . . ? C44 C45 C46 C47 -2.4(13) . . . . ? C45 C46 C47 C42 0.2(13) . . . . ? C43 C42 C47 C46 0.5(11) . . . . ? C41 C42 C47 C46 179.7(8) . . . . ? C2 C1 N1 C13 0.6(7) . . . . ? C12 C1 N1 C13 -177.5(3) . . . . ? C2 C1 N1 Eu1 -172.3(4) . . . . ? C12 C1 N1 Eu1 9.5(5) . . . . ? C16 C13 N1 C1 179.2(4) . . . . ? C14 C13 N1 C1 -63.5(5) . . . . ? C15 C13 N1 C1 63.8(5) . . . . ? C16 C13 N1 Eu1 -7.5(4) . . . . ? C14 C13 N1 Eu1 109.8(3) . . . . ? C15 C13 N1 Eu1 -122.9(3) . . . . ? C11 C12 N2 C17 -2.5(7) . . . . ? C1 C12 N2 C17 178.5(3) . . . . ? C11 C12 N2 Eu1 177.0(4) . . . . ? C1 C12 N2 Eu1 -1.9(5) . . . . ? C19 C17 N2 C12 -65.7(5) . . . . ? C20 C17 N2 C12 179.5(4) . . . . ? C18 C17 N2 C12 62.9(5) . . . . ? C19 C17 N2 Eu1 114.8(3) . . . . ? C20 C17 N2 Eu1 0.0(4) . . . . ? C18 C17 N2 Eu1 -116.6(3) . . . . ? C12 N2 Eu1 N1 4.4(3) . . . . ? C17 N2 Eu1 N1 -176.0(3) . . . . ? C12 N2 Eu1 C35 92.3(3) . . . . ? C17 N2 Eu1 C35 -88.1(3) . . . . ? C12 N2 Eu1 C34 131.1(3) . . . . ? C17 N2 Eu1 C34 -49.4(3) . . . . ? C12 N2 Eu1 C24 -119.8(3) . . . . ? C17 N2 Eu1 C24 59.8(3) . . . . ? C12 N2 Eu1 C25 -98.0(3) . . . . ? C17 N2 Eu1 C25 81.6(3) . . . . ? C12 N2 Eu1 C23 -105.6(3) . . . . ? C17 N2 Eu1 C23 73.9(3) . . . . ? C12 N2 Eu1 C22 -77.7(3) . . . . ? C17 N2 Eu1 C22 101.8(3) . . . . ? C12 N2 Eu1 C21 -70.2(3) . . . . ? C17 N2 Eu1 C21 109.3(3) . . . . ? C12 N2 Eu1 C31 86.4(3) . . . . ? C17 N2 Eu1 C31 -94.0(3) . . . . ? C12 N2 Eu1 C33 133.9(3) . . . . ? C17 N2 Eu1 C33 -46.5(3) . . . . ? C12 N2 Eu1 C32 110.0(3) . . . . ? C17 N2 Eu1 C32 -70.5(3) . . . . ? C1 N1 Eu1 N2 -7.3(3) . . . . ? C13 N1 Eu1 N2 179.2(3) . . . . ? C1 N1 Eu1 C35 -137.6(3) . . . . ? C13 N1 Eu1 C35 49.0(3) . . . . ? C1 N1 Eu1 C34 -128.8(3) . . . . ? C13 N1 Eu1 C34 57.8(3) . . . . ? C1 N1 Eu1 C24 86.0(3) . . . . ? C13 N1 Eu1 C24 -87.4(3) . . . . ? C1 N1 Eu1 C25 117.2(3) . . . . ? C13 N1 Eu1 C25 -56.3(3) . . . . ? C1 N1 Eu1 C23 69.3(3) . . . . ? C13 N1 Eu1 C23 -104.2(3) . . . . ? C1 N1 Eu1 C22 87.1(3) . . . . ? C13 N1 Eu1 C22 -86.3(3) . . . . ? C1 N1 Eu1 C21 113.4(3) . . . . ? C13 N1 Eu1 C21 -60.0(3) . . . . ? C1 N1 Eu1 C31 -115.4(3) . . . . ? C13 N1 Eu1 C31 71.2(3) . . . . ? C1 N1 Eu1 C33 -90.6(3) . . . . ? C13 N1 Eu1 C33 96.0(3) . . . . ? C1 N1 Eu1 C32 -90.0(3) . . . . ? C13 N1 Eu1 C32 96.6(3) . . . . ? C34 C35 Eu1 N2 100.9(3) . . . . ? C31 C35 Eu1 N2 -12.2(4) . . . . ? C40 C35 Eu1 N2 -136.1(4) . . . . ? C34 C35 Eu1 N1 166.9(3) . . . . ? C31 C35 Eu1 N1 53.8(3) . . . . ? C40 C35 Eu1 N1 -70.1(4) . . . . ? C31 C35 Eu1 C34 -113.1(4) . . . . ? C40 C35 Eu1 C34 123.0(5) . . . . ? C34 C35 Eu1 C24 -47.5(3) . . . . ? C31 C35 Eu1 C24 -160.5(3) . . . . ? C40 C35 Eu1 C24 75.5(4) . . . . ? C34 C35 Eu1 C25 -71.4(3) . . . . ? C31 C35 Eu1 C25 175.5(3) . . . . ? C40 C35 Eu1 C25 51.6(4) . . . . ? C34 C35 Eu1 C23 -52.5(4) . . . . ? C31 C35 Eu1 C23 -165.5(3) . . . . ? C40 C35 Eu1 C23 70.5(5) . . . . ? C34 C35 Eu1 C22 -93.2(4) . . . . ? C31 C35 Eu1 C22 153.7(3) . . . . ? C40 C35 Eu1 C22 29.8(5) . . . . ? C34 C35 Eu1 C21 -95.3(3) . . . . ? C31 C35 Eu1 C21 151.6(3) . . . . ? C40 C35 Eu1 C21 27.7(4) . . . . ? C34 C35 Eu1 C31 113.1(4) . . . . ? C40 C35 Eu1 C31 -123.9(5) . . . . ? C34 C35 Eu1 C33 37.1(3) . . . . ? C31 C35 Eu1 C33 -76.0(3) . . . . ? C40 C35 Eu1 C33 160.1(5) . . . . ? C34 C35 Eu1 C32 75.9(3) . . . . ? C31 C35 Eu1 C32 -37.2(3) . . . . ? C40 C35 Eu1 C32 -161.1(5) . . . . ? C35 C34 Eu1 N2 -106.1(3) . . . . ? C33 C34 Eu1 N2 5.9(4) . . . . ? C39 C34 Eu1 N2 128.2(6) . . . . ? C35 C34 Eu1 N1 -18.0(4) . . . . ? C33 C34 Eu1 N1 94.1(3) . . . . ? C39 C34 Eu1 N1 -143.7(6) . . . . ? C33 C34 Eu1 C35 112.1(4) . . . . ? C39 C34 Eu1 C35 -125.7(8) . . . . ? C35 C34 Eu1 C24 135.8(3) . . . . ? C33 C34 Eu1 C24 -112.1(3) . . . . ? C39 C34 Eu1 C24 10.1(6) . . . . ? C35 C34 Eu1 C25 108.2(3) . . . . ? C33 C34 Eu1 C25 -139.7(3) . . . . ? C39 C34 Eu1 C25 -17.5(6) . . . . ? C35 C34 Eu1 C23 142.6(3) . . . . ? C33 C34 Eu1 C23 -105.4(3) . . . . ? C39 C34 Eu1 C23 16.9(7) . . . . ? C35 C34 Eu1 C22 112.7(3) . . . . ? C33 C34 Eu1 C22 -135.2(3) . . . . ? C39 C34 Eu1 C22 -13.0(7) . . . . ? C35 C34 Eu1 C21 93.8(3) . . . . ? C33 C34 Eu1 C21 -154.2(3) . . . . ? C39 C34 Eu1 C21 -32.0(6) . . . . ? C35 C34 Eu1 C31 -36.7(3) . . . . ? C33 C34 Eu1 C31 75.4(3) . . . . ? C39 C34 Eu1 C31 -162.4(7) . . . . ? C35 C34 Eu1 C33 -112.1(4) . . . . ? C39 C34 Eu1 C33 122.2(7) . . . . ? C35 C34 Eu1 C32 -76.0(3) . . . . ? C33 C34 Eu1 C32 36.0(3) . . . . ? C39 C34 Eu1 C32 158.3(7) . . . . ? C25 C24 Eu1 N2 143.9(3) . . . . ? C23 C24 Eu1 N2 31.2(3) . . . . ? C29 C24 Eu1 N2 -89.6(4) . . . . ? C25 C24 Eu1 N1 76.4(3) . . . . ? C23 C24 Eu1 N1 -36.3(3) . . . . ? C29 C24 Eu1 N1 -157.2(4) . . . . ? C25 C24 Eu1 C35 -60.0(3) . . . . ? C23 C24 Eu1 C35 -172.7(3) . . . . ? C29 C24 Eu1 C35 66.4(4) . . . . ? C25 C24 Eu1 C34 -80.3(3) . . . . ? C23 C24 Eu1 C34 167.0(3) . . . . ? C29 C24 Eu1 C34 46.2(4) . . . . ? C23 C24 Eu1 C25 -112.7(4) . . . . ? C29 C24 Eu1 C25 126.4(6) . . . . ? C25 C24 Eu1 C23 112.7(4) . . . . ? C29 C24 Eu1 C23 -120.9(5) . . . . ? C25 C24 Eu1 C22 74.9(3) . . . . ? C23 C24 Eu1 C22 -37.8(3) . . . . ? C29 C24 Eu1 C22 -158.7(5) . . . . ? C25 C24 Eu1 C21 36.1(3) . . . . ? C23 C24 Eu1 C21 -76.6(3) . . . . ? C29 C24 Eu1 C21 162.5(5) . . . . ? C25 C24 Eu1 C31 -72.7(3) . . . . ? C23 C24 Eu1 C31 174.6(3) . . . . ? C29 C24 Eu1 C31 53.7(5) . . . . ? C25 C24 Eu1 C33 -106.2(3) . . . . ? C23 C24 Eu1 C33 141.1(3) . . . . ? C29 C24 Eu1 C33 20.2(4) . . . . ? C25 C24 Eu1 C32 -108.5(3) . . . . ? C23 C24 Eu1 C32 138.8(3) . . . . ? C29 C24 Eu1 C32 18.0(5) . . . . ? C21 C25 Eu1 N2 65.4(3) . . . . ? C24 C25 Eu1 N2 -47.7(3) . . . . ? C30 C25 Eu1 N2 -170.8(4) . . . . ? C21 C25 Eu1 N1 -8.1(3) . . . . ? C24 C25 Eu1 N1 -121.3(3) . . . . ? C30 C25 Eu1 N1 115.7(4) . . . . ? C21 C25 Eu1 C35 -122.0(3) . . . . ? C24 C25 Eu1 C35 124.8(3) . . . . ? C30 C25 Eu1 C35 1.8(4) . . . . ? C21 C25 Eu1 C34 -148.6(3) . . . . ? C24 C25 Eu1 C34 98.2(3) . . . . ? C30 C25 Eu1 C34 -24.8(4) . . . . ? C21 C25 Eu1 C24 113.2(4) . . . . ? C30 C25 Eu1 C24 -123.0(6) . . . . ? C21 C25 Eu1 C23 76.1(3) . . . . ? C24 C25 Eu1 C23 -37.1(3) . . . . ? C30 C25 Eu1 C23 -160.1(5) . . . . ? C21 C25 Eu1 C22 36.3(3) . . . . ? C24 C25 Eu1 C22 -76.9(3) . . . . ? C30 C25 Eu1 C22 160.1(5) . . . . ? C24 C25 Eu1 C21 -113.2(4) . . . . ? C30 C25 Eu1 C21 123.8(5) . . . . ? C21 C25 Eu1 C31 -119.5(3) . . . . ? C24 C25 Eu1 C31 127.3(3) . . . . ? C30 C25 Eu1 C31 4.3(5) . . . . ? C21 C25 Eu1 C33 -166.8(3) . . . . ? C24 C25 Eu1 C33 80.0(3) . . . . ? C30 C25 Eu1 C33 -43.0(4) . . . . ? C21 C25 Eu1 C32 -152.6(3) . . . . ? C24 C25 Eu1 C32 94.2(3) . . . . ? C30 C25 Eu1 C32 -28.8(5) . . . . ? C24 C23 Eu1 N2 -151.0(3) . . . . ? C22 C23 Eu1 N2 97.6(3) . . . . ? C28 C23 Eu1 N2 -24.2(5) . . . . ? C24 C23 Eu1 N1 151.6(3) . . . . ? C22 C23 Eu1 N1 40.2(3) . . . . ? C28 C23 Eu1 N1 -81.7(5) . . . . ? C24 C23 Eu1 C35 10.1(4) . . . . ? C22 C23 Eu1 C35 -101.3(3) . . . . ? C28 C23 Eu1 C35 136.8(5) . . . . ? C24 C23 Eu1 C34 -14.5(3) . . . . ? C22 C23 Eu1 C34 -125.9(3) . . . . ? C28 C23 Eu1 C34 112.2(5) . . . . ? C22 C23 Eu1 C24 -111.4(4) . . . . ? C28 C23 Eu1 C24 126.7(7) . . . . ? C24 C23 Eu1 C25 36.9(3) . . . . ? C22 C23 Eu1 C25 -74.5(3) . . . . ? C28 C23 Eu1 C25 163.7(6) . . . . ? C24 C23 Eu1 C22 111.4(4) . . . . ? C28 C23 Eu1 C22 -121.8(7) . . . . ? C24 C23 Eu1 C21 75.1(3) . . . . ? C22 C23 Eu1 C21 -36.3(3) . . . . ? C28 C23 Eu1 C21 -158.2(6) . . . . ? C24 C23 Eu1 C31 -12.8(6) . . . . ? C22 C23 Eu1 C31 -124.2(5) . . . . ? C28 C23 Eu1 C31 113.9(6) . . . . ? C24 C23 Eu1 C33 -45.9(3) . . . . ? C22 C23 Eu1 C33 -157.3(3) . . . . ? C28 C23 Eu1 C33 80.9(5) . . . . ? C24 C23 Eu1 C32 -64.6(4) . . . . ? C22 C23 Eu1 C32 -176.0(3) . . . . ? C28 C23 Eu1 C32 62.1(6) . . . . ? C21 C22 Eu1 N2 165.4(3) . . . . ? C23 C22 Eu1 N2 -81.7(3) . . . . ? C27 C22 Eu1 N2 41.1(5) . . . . ? C21 C22 Eu1 N1 105.9(3) . . . . ? C23 C22 Eu1 N1 -141.2(3) . . . . ? C27 C22 Eu1 N1 -18.5(5) . . . . ? C21 C22 Eu1 C35 -4.4(4) . . . . ? C23 C22 Eu1 C35 108.5(3) . . . . ? C27 C22 Eu1 C35 -128.8(5) . . . . ? C21 C22 Eu1 C34 -42.1(4) . . . . ? C23 C22 Eu1 C34 70.8(4) . . . . ? C27 C22 Eu1 C34 -166.5(4) . . . . ? C21 C22 Eu1 C24 -75.3(3) . . . . ? C23 C22 Eu1 C24 37.6(3) . . . . ? C27 C22 Eu1 C24 160.3(6) . . . . ? C21 C22 Eu1 C25 -35.8(3) . . . . ? C23 C22 Eu1 C25 77.1(3) . . . . ? C27 C22 Eu1 C25 -160.2(6) . . . . ? C21 C22 Eu1 C23 -112.9(4) . . . . ? C27 C22 Eu1 C23 122.7(6) . . . . ? C23 C22 Eu1 C21 112.9(4) . . . . ? C27 C22 Eu1 C21 -124.4(6) . . . . ? C21 C22 Eu1 C31 27.6(5) . . . . ? C23 C22 Eu1 C31 140.5(3) . . . . ? C27 C22 Eu1 C31 -96.8(6) . . . . ? C21 C22 Eu1 C33 -77.2(4) . . . . ? C23 C22 Eu1 C33 35.7(4) . . . . ? C27 C22 Eu1 C33 158.5(4) . . . . ? C21 C22 Eu1 C32 -95.5(11) . . . . ? C23 C22 Eu1 C32 17.4(12) . . . . ? C27 C22 Eu1 C32 140.1(9) . . . . ? C25 C21 Eu1 N2 -130.6(3) . . . . ? C22 C21 Eu1 N2 -16.4(3) . . . . ? C26 C21 Eu1 N2 109.6(4) . . . . ? C25 C21 Eu1 N1 172.8(3) . . . . ? C22 C21 Eu1 N1 -72.9(3) . . . . ? C26 C21 Eu1 N1 53.1(5) . . . . ? C25 C21 Eu1 C35 62.5(3) . . . . ? C22 C21 Eu1 C35 176.7(3) . . . . ? C26 C21 Eu1 C35 -57.3(5) . . . . ? C25 C21 Eu1 C34 33.0(3) . . . . ? C22 C21 Eu1 C34 147.3(3) . . . . ? C26 C21 Eu1 C34 -86.8(5) . . . . ? C25 C21 Eu1 C24 -37.2(3) . . . . ? C22 C21 Eu1 C24 77.0(3) . . . . ? C26 C21 Eu1 C24 -157.0(5) . . . . ? C22 C21 Eu1 C25 114.2(4) . . . . ? C26 C21 Eu1 C25 -119.8(6) . . . . ? C25 C21 Eu1 C23 -76.9(3) . . . . ? C22 C21 Eu1 C23 37.4(3) . . . . ? C26 C21 Eu1 C23 163.4(5) . . . . ? C25 C21 Eu1 C22 -114.2(4) . . . . ? C26 C21 Eu1 C22 126.0(6) . . . . ? C25 C21 Eu1 C31 79.7(3) . . . . ? C22 C21 Eu1 C31 -166.1(3) . . . . ? C26 C21 Eu1 C31 -40.1(5) . . . . ? C25 C21 Eu1 C33 17.2(4) . . . . ? C22 C21 Eu1 C33 131.4(3) . . . . ? C26 C21 Eu1 C33 -102.6(5) . . . . ? C25 C21 Eu1 C32 48.9(4) . . . . ? C22 C21 Eu1 C32 163.1(3) . . . . ? C26 C21 Eu1 C32 -70.9(6) . . . . ? C35 C31 Eu1 N2 170.9(3) . . . . ? C32 C31 Eu1 N2 58.4(3) . . . . ? C36 C31 Eu1 N2 -63.1(4) . . . . ? C35 C31 Eu1 N1 -130.2(3) . . . . ? C32 C31 Eu1 N1 117.3(3) . . . . ? C36 C31 Eu1 N1 -4.2(4) . . . . ? C32 C31 Eu1 C35 -112.5(4) . . . . ? C36 C31 Eu1 C35 126.0(5) . . . . ? C35 C31 Eu1 C34 36.9(3) . . . . ? C32 C31 Eu1 C34 -75.6(3) . . . . ? C36 C31 Eu1 C34 162.9(5) . . . . ? C35 C31 Eu1 C24 26.3(4) . . . . ? C32 C31 Eu1 C24 -86.1(3) . . . . ? C36 C31 Eu1 C24 152.3(4) . . . . ? C35 C31 Eu1 C25 -5.3(3) . . . . ? C32 C31 Eu1 C25 -117.8(3) . . . . ? C36 C31 Eu1 C25 120.7(4) . . . . ? C35 C31 Eu1 C23 34.8(6) . . . . ? C32 C31 Eu1 C23 -77.7(5) . . . . ? C36 C31 Eu1 C23 160.8(4) . . . . ? C35 C31 Eu1 C22 -53.5(5) . . . . ? C32 C31 Eu1 C22 -166.0(3) . . . . ? C36 C31 Eu1 C22 72.5(5) . . . . ? C35 C31 Eu1 C21 -37.1(3) . . . . ? C32 C31 Eu1 C21 -149.5(3) . . . . ? C36 C31 Eu1 C21 88.9(4) . . . . ? C35 C31 Eu1 C33 75.9(3) . . . . ? C32 C31 Eu1 C33 -36.5(3) . . . . ? C36 C31 Eu1 C33 -158.1(5) . . . . ? C35 C31 Eu1 C32 112.5(4) . . . . ? C36 C31 Eu1 C32 -121.5(5) . . . . ? C34 C33 Eu1 N2 -175.5(3) . . . . ? C32 C33 Eu1 N2 -61.4(3) . . . . ? C38 C33 Eu1 N2 64.8(5) . . . . ? C34 C33 Eu1 N1 -112.8(3) . . . . ? C32 C33 Eu1 N1 1.3(4) . . . . ? C38 C33 Eu1 N1 127.4(5) . . . . ? C34 C33 Eu1 C35 -37.5(3) . . . . ? C32 C33 Eu1 C35 76.6(3) . . . . ? C38 C33 Eu1 C35 -157.3(6) . . . . ? C32 C33 Eu1 C34 114.1(4) . . . . ? C38 C33 Eu1 C34 -119.8(6) . . . . ? C34 C33 Eu1 C24 69.8(3) . . . . ? C32 C33 Eu1 C24 -176.1(3) . . . . ? C38 C33 Eu1 C24 -49.9(5) . . . . ? C34 C33 Eu1 C25 42.0(3) . . . . ? C32 C33 Eu1 C25 156.1(3) . . . . ? C38 C33 Eu1 C25 -77.8(5) . . . . ? C34 C33 Eu1 C23 89.8(3) . . . . ? C32 C33 Eu1 C23 -156.1(3) . . . . ? C38 C33 Eu1 C23 -29.9(6) . . . . ? C34 C33 Eu1 C22 71.2(4) . . . . ? C32 C33 Eu1 C22 -174.7(3) . . . . ? C38 C33 Eu1 C22 -48.6(6) . . . . ? C34 C33 Eu1 C21 33.9(4) . . . . ? C32 C33 Eu1 C21 148.0(3) . . . . ? C38 C33 Eu1 C21 -85.8(5) . . . . ? C34 C33 Eu1 C31 -76.9(3) . . . . ? C32 C33 Eu1 C31 37.2(3) . . . . ? C38 C33 Eu1 C31 163.3(6) . . . . ? C34 C33 Eu1 C32 -114.1(4) . . . . ? C38 C33 Eu1 C32 126.1(7) . . . . ? C33 C32 Eu1 N2 121.9(3) . . . . ? C31 C32 Eu1 N2 -125.2(3) . . . . ? C37 C32 Eu1 N2 -5.1(4) . . . . ? C33 C32 Eu1 N1 -179.0(3) . . . . ? C31 C32 Eu1 N1 -66.1(3) . . . . ? C37 C32 Eu1 N1 53.9(4) . . . . ? C33 C32 Eu1 C35 -75.8(3) . . . . ? C31 C32 Eu1 C35 37.1(3) . . . . ? C37 C32 Eu1 C35 157.1(5) . . . . ? C33 C32 Eu1 C34 -36.3(3) . . . . ? C31 C32 Eu1 C34 76.5(3) . . . . ? C37 C32 Eu1 C34 -163.4(5) . . . . ? C33 C32 Eu1 C24 4.9(4) . . . . ? C31 C32 Eu1 C24 117.7(3) . . . . ? C37 C32 Eu1 C24 -122.2(4) . . . . ? C33 C32 Eu1 C25 -30.8(4) . . . . ? C31 C32 Eu1 C25 82.1(3) . . . . ? C37 C32 Eu1 C25 -157.9(4) . . . . ? C33 C32 Eu1 C23 36.9(4) . . . . ? C31 C32 Eu1 C23 149.8(3) . . . . ? C37 C32 Eu1 C23 -90.2(4) . . . . ? C33 C32 Eu1 C22 22.9(12) . . . . ? C31 C32 Eu1 C22 135.8(10) . . . . ? C37 C32 Eu1 C22 -104.2(11) . . . . ? C33 C32 Eu1 C21 -57.7(4) . . . . ? C31 C32 Eu1 C21 55.2(4) . . . . ? C37 C32 Eu1 C21 175.3(4) . . . . ? C33 C32 Eu1 C31 -112.9(4) . . . . ? C37 C32 Eu1 C31 120.0(5) . . . . ? C31 C32 Eu1 C33 112.9(4) . . . . ? C37 C32 Eu1 C33 -127.1(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.899 _refine_diff_density_min -1.514 _refine_diff_density_rms 0.240 # Attachment '650009_2.cif' data_650009 _database_code_depnum_ccdc_archive 'CCDC 650009' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C46 H50 Eu N2 O2' _chemical_formula_sum 'C46 H50 Eu N2 O2' _chemical_formula_weight 814.88 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1580 3.6680 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M p-1 _symmetry_space_group_name_Hall -p1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5567(19) _cell_length_b 10.286(2) _cell_length_c 20.283(4) _cell_angle_alpha 101.15(3) _cell_angle_beta 94.09(3) _cell_angle_gamma 104.01(3) _cell_volume 1883.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max .1 _exptl_crystal_size_mid .05 _exptl_crystal_size_min .05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.437 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 838 _exptl_absorpt_coefficient_mu 1.706 _exptl_absorpt_correction_type None _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'DENZO and Scalepack (Otwinoski and Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scan _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12045 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_sigmaI/netI 0.1098 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.03 _diffrn_reflns_theta_max 27.46 _reflns_number_total 8520 _reflns_number_gt 6213 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^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 8520 _refine_ls_number_parameters 472 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0872 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1361 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6002(5) 0.1971(6) 0.2667(3) 0.0198(12) Uani 1 1 d . . . C2 C 0.7380(5) 0.3047(6) 0.2927(3) 0.0214(12) Uani 1 1 d . . . C3 C 0.8087(6) 0.4244(6) 0.2758(3) 0.0279(13) Uani 1 1 d . . . H3 H 0.7723 0.4521 0.2387 0.034 Uiso 1 1 calc R . . C4 C 0.9407(6) 0.5058(7) 0.3174(3) 0.0351(15) Uani 1 1 d . . . H4 H 0.9908 0.5858 0.3057 0.042 Uiso 1 1 calc R . . C5 C 0.9952(6) 0.4705(7) 0.3731(3) 0.0337(15) Uani 1 1 d . . . H5 H 1.0811 0.5261 0.3985 0.040 Uiso 1 1 calc R . . C6 C 0.9221(6) 0.3500(6) 0.3926(3) 0.0265(13) Uani 1 1 d . . . C7 C 0.7950(5) 0.2696(6) 0.3515(3) 0.0242(13) Uani 1 1 d . . . C8 C 0.9592(6) 0.3030(7) 0.4511(3) 0.0343(15) Uani 1 1 d . . . H8 H 1.0425 0.3521 0.4804 0.041 Uiso 1 1 calc R . . C9 C 0.8747(6) 0.1872(7) 0.4648(3) 0.0342(15) Uani 1 1 d . . . H9 H 0.9028 0.1583 0.5032 0.041 Uiso 1 1 calc R . . C10 C 0.7451(6) 0.1086(6) 0.4227(3) 0.0288(14) Uani 1 1 d . . . H10 H 0.6874 0.0311 0.4339 0.035 Uiso 1 1 calc R . . C11 C 0.7071(5) 0.1500(6) 0.3653(3) 0.0221(12) Uani 1 1 d . . . C12 C 0.5811(5) 0.1012(6) 0.3107(3) 0.0208(12) Uani 1 1 d . . . C13 C 0.5485(5) 0.2572(6) 0.1634(3) 0.0238(12) Uani 1 1 d . . . C14 C 0.6692(6) 0.2428(6) 0.1311(3) 0.0249(13) Uani 1 1 d . . . H14 H 0.7191 0.1806 0.1414 0.030 Uiso 1 1 calc R . . C15 C 0.7172(6) 0.3198(6) 0.0834(3) 0.0273(13) Uani 1 1 d . . . H15 H 0.7985 0.3092 0.0625 0.033 Uiso 1 1 calc R . . C16 C 0.6437(6) 0.4107(6) 0.0677(3) 0.0301(14) Uani 1 1 d . . . C17 C 0.5204(7) 0.4243(7) 0.0973(3) 0.0403(16) Uani 1 1 d . . . H17 H 0.4697 0.4851 0.0858 0.048 Uiso 1 1 calc R . . C18 C 0.4729(6) 0.3467(7) 0.1442(3) 0.0325(15) Uani 1 1 d . . . H18 H 0.3888 0.3547 0.1632 0.039 Uiso 1 1 calc R . . C19 C 0.8148(7) 0.4910(7) -0.0059(3) 0.0391(16) Uani 1 1 d . . . H19A H 0.8944 0.5150 0.0296 0.059 Uiso 1 1 calc R . . H19B H 0.8319 0.5555 -0.0348 0.059 Uiso 1 1 calc R . . H19C H 0.8063 0.4004 -0.0319 0.059 Uiso 1 1 calc R . . C20 C 0.4798(5) -0.1112(6) 0.3363(3) 0.0219(12) Uani 1 1 d . . . C21 C 0.3905(6) -0.1465(6) 0.3844(3) 0.0274(13) Uani 1 1 d . . . H21 H 0.3163 -0.1038 0.3929 0.033 Uiso 1 1 calc R . . C22 C 0.4094(6) -0.2435(6) 0.4200(3) 0.0273(13) Uani 1 1 d . . . H22 H 0.3487 -0.2652 0.4524 0.033 Uiso 1 1 calc R . . C23 C 0.5187(5) -0.3088(6) 0.4077(3) 0.0221(12) Uani 1 1 d . . . C24 C 0.6066(5) -0.2798(6) 0.3584(3) 0.0250(13) Uani 1 1 d . . . H24 H 0.6778 -0.3257 0.3486 0.030 Uiso 1 1 calc R . . C25 C 0.5859(6) -0.1805(6) 0.3240(3) 0.0248(13) Uani 1 1 d . . . H25 H 0.6458 -0.1596 0.2912 0.030 Uiso 1 1 calc R . . C26 C 0.6438(6) -0.4692(7) 0.4370(3) 0.0335(15) Uani 1 1 d . . . H26A H 0.6267 -0.5272 0.3925 0.050 Uiso 1 1 calc R . . H26B H 0.6473 -0.5238 0.4702 0.050 Uiso 1 1 calc R . . H26C H 0.7347 -0.4010 0.4420 0.050 Uiso 1 1 calc R . . C27 C 0.0817(6) 0.0475(6) 0.3121(3) 0.0241(12) Uani 1 1 d . . . C28 C 0.0181(5) 0.0680(6) 0.2512(3) 0.0246(13) Uani 1 1 d . . . C29 C 0.1007(6) 0.1913(6) 0.2383(3) 0.0255(13) Uani 1 1 d . . . C30 C 0.2168(6) 0.2490(6) 0.2913(3) 0.0250(13) Uani 1 1 d . . . C31 C 0.2048(5) 0.1613(6) 0.3365(3) 0.0263(14) Uani 1 1 d . . . C32 C 0.0183(6) -0.0633(6) 0.3478(3) 0.0319(14) Uani 1 1 d . . . H32A H -0.0853 -0.0920 0.3361 0.048 Uiso 1 1 calc R . . H32B H 0.0411 -0.0289 0.3959 0.048 Uiso 1 1 calc R . . H32C H 0.0583 -0.1400 0.3344 0.048 Uiso 1 1 calc R . . C33 C -0.1302(5) -0.0107(6) 0.2152(3) 0.0294(14) Uani 1 1 d . . . H33A H -0.2026 0.0280 0.2357 0.044 Uiso 1 1 calc R . . H33B H -0.1479 -0.1051 0.2185 0.044 Uiso 1 1 calc R . . H33C H -0.1347 -0.0053 0.1684 0.044 Uiso 1 1 calc R . . C34 C 0.0656(6) 0.2588(6) 0.1809(3) 0.0295(14) Uani 1 1 d . . . H34A H 0.0122 0.1896 0.1428 0.044 Uiso 1 1 calc R . . H34B H 0.1544 0.3085 0.1680 0.044 Uiso 1 1 calc R . . H34C H 0.0082 0.3211 0.1958 0.044 Uiso 1 1 calc R . . C35 C 0.3221(6) 0.3888(6) 0.3042(3) 0.0334(15) Uani 1 1 d . . . H35A H 0.3222 0.4366 0.3499 0.050 Uiso 1 1 calc R . . H35B H 0.2933 0.4400 0.2732 0.050 Uiso 1 1 calc R . . H35C H 0.4179 0.3791 0.2979 0.050 Uiso 1 1 calc R . . C36 C 0.2975(7) 0.1936(7) 0.4053(3) 0.0372(16) Uani 1 1 d . . . H36A H 0.3897 0.1746 0.3990 0.056 Uiso 1 1 calc R . . H36B H 0.2484 0.1377 0.4338 0.056 Uiso 1 1 calc R . . H36C H 0.3124 0.2888 0.4262 0.056 Uiso 1 1 calc R . . C37 C 0.2594(6) -0.2437(6) 0.1580(3) 0.0273(13) Uani 1 1 d . . . C38 C 0.3499(6) -0.1587(6) 0.1220(3) 0.0238(13) Uani 1 1 d . . . C39 C 0.2609(6) -0.0951(6) 0.0869(3) 0.0253(13) Uani 1 1 d . . . C40 C 0.1178(5) -0.1415(6) 0.1002(3) 0.0230(12) Uani 1 1 d . . . C41 C 0.1147(6) -0.2348(6) 0.1446(3) 0.0229(12) Uani 1 1 d . . . C42 C 0.2995(6) -0.3448(6) 0.1956(3) 0.0327(15) Uani 1 1 d . . . H42A H 0.2530 -0.4366 0.1709 0.049 Uiso 1 1 calc R . . H42B H 0.2680 -0.3310 0.2397 0.049 Uiso 1 1 calc R . . H42C H 0.4030 -0.3313 0.2001 0.049 Uiso 1 1 calc R . . C43 C 0.5098(6) -0.1487(7) 0.1177(3) 0.0361(16) Uani 1 1 d . . . H43A H 0.5532 -0.1639 0.1588 0.054 Uiso 1 1 calc R . . H43B H 0.5576 -0.0591 0.1117 0.054 Uiso 1 1 calc R . . H43C H 0.5198 -0.2169 0.0800 0.054 Uiso 1 1 calc R . . C44 C 0.3083(6) -0.0007(6) 0.0390(3) 0.0326(14) Uani 1 1 d . . . H44A H 0.2773 -0.0508 -0.0070 0.049 Uiso 1 1 calc R . . H44B H 0.4122 0.0330 0.0457 0.049 Uiso 1 1 calc R . . H44C H 0.2653 0.0751 0.0478 0.049 Uiso 1 1 calc R . . C45 C -0.0128(6) -0.1178(7) 0.0625(3) 0.0304(14) Uani 1 1 d . . . H45A H -0.0075 -0.0215 0.0720 0.046 Uiso 1 1 calc R . . H45B H -0.1000 -0.1670 0.0768 0.046 Uiso 1 1 calc R . . H45C H -0.0138 -0.1499 0.0147 0.046 Uiso 1 1 calc R . . C46 C -0.0158(6) -0.3197(6) 0.1676(3) 0.0304(14) Uani 1 1 d . . . H46A H -0.0129 -0.4141 0.1585 0.046 Uiso 1 1 calc R . . H46B H -0.1025 -0.3117 0.1436 0.046 Uiso 1 1 calc R . . H46C H -0.0154 -0.2877 0.2153 0.046 Uiso 1 1 calc R . . N1 N 0.5017(4) 0.1810(5) 0.2130(2) 0.0211(10) Uani 1 1 d . . . N2 N 0.4658(4) -0.0069(5) 0.3005(2) 0.0224(10) Uani 1 1 d . . . O1 O 0.6838(4) 0.4943(5) 0.0229(2) 0.0442(12) Uani 1 1 d . . . O2 O 0.5295(4) -0.4035(4) 0.4464(2) 0.0287(9) Uani 1 1 d . . . Eu1 Eu 0.27299(3) 0.01639(3) 0.220381(14) 0.02084(11) 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 C1 0.017(3) 0.023(3) 0.020(3) 0.005(2) 0.004(2) 0.007(2) C2 0.018(3) 0.023(3) 0.023(3) 0.005(2) 0.004(2) 0.004(2) C3 0.025(3) 0.032(4) 0.024(3) 0.002(3) 0.001(2) 0.005(2) C4 0.034(3) 0.030(4) 0.034(4) 0.004(3) 0.005(3) -0.005(3) C5 0.024(3) 0.039(4) 0.029(4) -0.003(3) -0.003(2) 0.001(3) C6 0.026(3) 0.030(3) 0.019(3) -0.003(3) -0.001(2) 0.006(2) C7 0.021(3) 0.033(3) 0.018(3) 0.002(3) 0.001(2) 0.009(2) C8 0.027(3) 0.044(4) 0.028(4) 0.003(3) -0.005(3) 0.008(3) C9 0.033(3) 0.045(4) 0.023(3) 0.007(3) -0.006(3) 0.010(3) C10 0.027(3) 0.037(4) 0.022(3) 0.004(3) 0.001(2) 0.011(3) C11 0.025(3) 0.023(3) 0.017(3) 0.004(2) 0.002(2) 0.004(2) C12 0.022(3) 0.020(3) 0.021(3) 0.004(2) 0.004(2) 0.007(2) C13 0.021(3) 0.028(3) 0.023(3) 0.010(3) 0.001(2) 0.004(2) C14 0.027(3) 0.027(3) 0.022(3) 0.010(3) 0.001(2) 0.007(2) C15 0.025(3) 0.028(3) 0.026(3) 0.003(3) 0.006(2) 0.004(2) C16 0.028(3) 0.036(4) 0.027(3) 0.016(3) 0.004(2) 0.002(3) C17 0.042(4) 0.049(4) 0.045(4) 0.032(3) 0.008(3) 0.022(3) C18 0.024(3) 0.047(4) 0.037(4) 0.026(3) 0.009(3) 0.015(3) C19 0.045(4) 0.039(4) 0.028(4) 0.010(3) 0.013(3) -0.003(3) C20 0.021(3) 0.023(3) 0.019(3) 0.003(2) -0.002(2) 0.003(2) C21 0.024(3) 0.033(4) 0.028(3) 0.008(3) 0.008(2) 0.010(2) C22 0.030(3) 0.033(4) 0.024(3) 0.014(3) 0.014(2) 0.009(3) C23 0.024(3) 0.021(3) 0.021(3) 0.007(2) -0.002(2) 0.003(2) C24 0.021(3) 0.031(3) 0.025(3) 0.006(3) 0.002(2) 0.010(2) C25 0.028(3) 0.029(3) 0.020(3) 0.011(3) 0.004(2) 0.008(2) C26 0.035(3) 0.039(4) 0.032(4) 0.016(3) 0.005(3) 0.014(3) C27 0.030(3) 0.026(3) 0.021(3) 0.009(3) 0.005(2) 0.013(2) C28 0.023(3) 0.026(3) 0.025(3) 0.005(3) 0.008(2) 0.006(2) C29 0.024(3) 0.030(3) 0.025(3) 0.007(3) 0.004(2) 0.011(2) C30 0.030(3) 0.020(3) 0.022(3) -0.002(3) 0.004(2) 0.006(2) C31 0.022(3) 0.030(3) 0.022(3) -0.005(3) -0.001(2) 0.007(2) C32 0.032(3) 0.033(4) 0.035(4) 0.012(3) 0.007(3) 0.011(3) C33 0.019(3) 0.032(4) 0.036(4) 0.008(3) 0.004(2) 0.004(2) C34 0.025(3) 0.030(3) 0.036(4) 0.013(3) 0.004(2) 0.009(2) C35 0.034(3) 0.026(3) 0.036(4) 0.003(3) 0.001(3) 0.003(3) C36 0.045(4) 0.043(4) 0.022(3) -0.006(3) -0.003(3) 0.021(3) C37 0.033(3) 0.024(3) 0.022(3) 0.000(3) -0.007(2) 0.009(2) C38 0.023(3) 0.023(3) 0.021(3) -0.004(2) 0.000(2) 0.006(2) C39 0.031(3) 0.027(3) 0.016(3) 0.002(2) 0.004(2) 0.006(2) C40 0.024(3) 0.027(3) 0.015(3) 0.002(2) -0.001(2) 0.006(2) C41 0.027(3) 0.022(3) 0.018(3) 0.004(2) 0.004(2) 0.005(2) C42 0.040(3) 0.023(3) 0.032(4) 0.002(3) -0.004(3) 0.009(3) C43 0.033(3) 0.036(4) 0.039(4) 0.002(3) 0.005(3) 0.013(3) C44 0.036(3) 0.033(4) 0.028(4) 0.010(3) 0.010(3) 0.004(3) C45 0.029(3) 0.038(4) 0.025(3) 0.010(3) 0.000(2) 0.008(3) C46 0.032(3) 0.030(4) 0.024(3) 0.003(3) -0.002(2) 0.002(3) N1 0.021(2) 0.024(3) 0.020(3) 0.007(2) 0.0000(18) 0.0067(19) N2 0.023(2) 0.026(3) 0.020(3) 0.010(2) 0.0029(18) 0.006(2) O1 0.042(3) 0.058(3) 0.044(3) 0.035(2) 0.012(2) 0.013(2) O2 0.035(2) 0.029(2) 0.027(2) 0.0127(19) 0.0083(17) 0.0126(18) Eu1 0.01943(16) 0.02295(17) 0.01935(17) 0.00480(11) 0.00050(10) 0.00444(11) _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 C1 N1 1.344(6) . ? C1 C12 1.442(8) . ? C1 C2 1.486(7) . ? C1 Eu1 3.195(5) . ? C2 C3 1.371(8) . ? C2 C7 1.422(8) . ? C3 C4 1.438(8) . ? C3 H3 0.9300 . ? C4 C5 1.359(9) . ? C4 H4 0.9300 . ? C5 C6 1.411(9) . ? C5 H5 0.9300 . ? C6 C7 1.399(7) . ? C6 C8 1.418(8) . ? C7 C11 1.402(8) . ? C8 C9 1.358(9) . ? C8 H8 0.9300 . ? C9 C10 1.419(8) . ? C9 H9 0.9300 . ? C10 C11 1.369(8) . ? C10 H10 0.9300 . ? C11 C12 1.494(7) . ? C12 N2 1.334(7) . ? C12 Eu1 3.187(5) . ? C13 C14 1.391(7) . ? C13 C18 1.393(8) . ? C13 N1 1.423(7) . ? C14 C15 1.398(8) . ? C14 H14 0.9300 . ? C15 C16 1.367(8) . ? C15 H15 0.9300 . ? C16 O1 1.380(7) . ? C16 C17 1.385(8) . ? C17 C18 1.389(9) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 O1 1.424(7) . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C25 1.384(7) . ? C20 C21 1.385(8) . ? C20 N2 1.433(7) . ? C21 C22 1.378(8) . ? C21 H21 0.9300 . ? C22 C23 1.384(7) . ? C22 H22 0.9300 . ? C23 C24 1.381(8) . ? C23 O2 1.382(7) . ? C24 C25 1.387(8) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 O2 1.423(6) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 C28 1.412(8) . ? C27 C31 1.423(8) . ? C27 C32 1.496(8) . ? C27 Eu1 2.729(5) . ? C28 C29 1.405(8) . ? C28 C33 1.505(7) . ? C28 Eu1 2.706(5) . ? C29 C30 1.416(7) . ? C29 C34 1.523(8) . ? C29 Eu1 2.710(5) . ? C30 C31 1.397(8) . ? C30 C35 1.505(8) . ? C30 Eu1 2.736(5) . ? C31 C36 1.531(8) . ? C31 Eu1 2.743(5) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C38 1.419(9) . ? C37 C41 1.419(7) . ? C37 C42 1.506(8) . ? C37 Eu1 2.697(6) . ? C38 C39 1.422(8) . ? C38 C43 1.517(7) . ? C38 Eu1 2.688(5) . ? C39 C40 1.399(8) . ? C39 C44 1.520(8) . ? C39 Eu1 2.710(5) . ? C40 C41 1.435(8) . ? C40 C45 1.511(7) . ? C40 Eu1 2.751(5) . ? C41 C46 1.499(8) . ? C41 Eu1 2.751(5) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? N1 Eu1 2.454(4) . ? N2 Eu1 2.456(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 N1 C1 C12 121.1(5) . . ? N1 C1 C2 130.8(5) . . ? C12 C1 C2 108.1(4) . . ? N1 C1 Eu1 45.7(3) . . ? C12 C1 Eu1 76.6(3) . . ? C2 C1 Eu1 168.1(3) . . ? C3 C2 C7 118.8(5) . . ? C3 C2 C1 135.5(5) . . ? C7 C2 C1 105.5(5) . . ? C2 C3 C4 118.1(6) . . ? C2 C3 H3 121.0 . . ? C4 C3 H3 121.0 . . ? C5 C4 C3 122.6(6) . . ? C5 C4 H4 118.7 . . ? C3 C4 H4 118.7 . . ? C4 C5 C6 120.3(5) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C7 C6 C5 117.0(5) . . ? C7 C6 C8 115.5(6) . . ? C5 C6 C8 127.4(5) . . ? C6 C7 C11 124.0(5) . . ? C6 C7 C2 123.1(6) . . ? C11 C7 C2 112.9(5) . . ? C9 C8 C6 120.9(5) . . ? C9 C8 H8 119.6 . . ? C6 C8 H8 119.6 . . ? C8 C9 C10 122.4(6) . . ? C8 C9 H9 118.8 . . ? C10 C9 H9 118.8 . . ? C11 C10 C9 118.3(6) . . ? C11 C10 H10 120.9 . . ? C9 C10 H10 120.9 . . ? C10 C11 C7 118.9(5) . . ? C10 C11 C12 134.9(5) . . ? C7 C11 C12 106.0(5) . . ? N2 C12 C1 122.0(5) . . ? N2 C12 C11 130.4(5) . . ? C1 C12 C11 107.5(4) . . ? N2 C12 Eu1 46.0(3) . . ? C1 C12 Eu1 77.2(3) . . ? C11 C12 Eu1 167.4(4) . . ? C14 C13 C18 117.5(5) . . ? C14 C13 N1 121.4(5) . . ? C18 C13 N1 121.1(5) . . ? C13 C14 C15 121.4(5) . . ? C13 C14 H14 119.3 . . ? C15 C14 H14 119.3 . . ? C16 C15 C14 119.5(5) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C15 C16 O1 124.4(5) . . ? C15 C16 C17 120.5(6) . . ? O1 C16 C17 115.1(5) . . ? C16 C17 C18 119.5(6) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C17 C18 C13 121.4(5) . . ? C17 C18 H18 119.3 . . ? C13 C18 H18 119.3 . . ? O1 C19 H19A 109.5 . . ? O1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 C20 C21 117.3(5) . . ? C25 C20 N2 120.4(5) . . ? C21 C20 N2 122.4(5) . . ? C22 C21 C20 121.4(5) . . ? C22 C21 H21 119.3 . . ? C20 C21 H21 119.3 . . ? C21 C22 C23 120.0(5) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 O2 124.2(5) . . ? C24 C23 C22 120.2(5) . . ? O2 C23 C22 115.6(5) . . ? C23 C24 C25 118.3(5) . . ? C23 C24 H24 120.8 . . ? C25 C24 H24 120.8 . . ? C20 C25 C24 122.7(5) . . ? C20 C25 H25 118.6 . . ? C24 C25 H25 118.6 . . ? O2 C26 H26A 109.5 . . ? O2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C31 106.8(5) . . ? C28 C27 C32 125.5(5) . . ? C31 C27 C32 127.2(5) . . ? C28 C27 Eu1 74.1(3) . . ? C31 C27 Eu1 75.5(3) . . ? C32 C27 Eu1 122.2(4) . . ? C29 C28 C27 108.5(5) . . ? C29 C28 C33 124.9(5) . . ? C27 C28 C33 125.2(5) . . ? C29 C28 Eu1 75.1(3) . . ? C27 C28 Eu1 75.8(3) . . ? C33 C28 Eu1 125.7(4) . . ? C28 C29 C30 108.1(5) . . ? C28 C29 C34 126.5(5) . . ? C30 C29 C34 125.2(5) . . ? C28 C29 Eu1 74.8(3) . . ? C30 C29 Eu1 75.9(3) . . ? C34 C29 Eu1 119.5(4) . . ? C31 C30 C29 107.7(5) . . ? C31 C30 C35 124.3(5) . . ? C29 C30 C35 127.4(6) . . ? C31 C30 Eu1 75.5(3) . . ? C29 C30 Eu1 73.9(3) . . ? C35 C30 Eu1 123.4(4) . . ? C30 C31 C27 108.9(5) . . ? C30 C31 C36 124.7(5) . . ? C27 C31 C36 125.9(6) . . ? C30 C31 Eu1 75.0(3) . . ? C27 C31 Eu1 74.4(3) . . ? C36 C31 Eu1 123.2(3) . . ? C27 C32 H32A 109.5 . . ? C27 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C27 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C29 C34 H34A 109.5 . . ? C29 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C29 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C31 C36 H36A 109.5 . . ? C31 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C31 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C37 C41 108.6(5) . . ? C38 C37 C42 127.5(5) . . ? C41 C37 C42 123.3(6) . . ? C38 C37 Eu1 74.4(3) . . ? C41 C37 Eu1 77.0(3) . . ? C42 C37 Eu1 122.2(4) . . ? C37 C38 C39 107.6(5) . . ? C37 C38 C43 125.3(5) . . ? C39 C38 C43 126.9(6) . . ? C37 C38 Eu1 75.1(3) . . ? C39 C38 Eu1 75.6(3) . . ? C43 C38 Eu1 119.2(4) . . ? C40 C39 C38 108.3(5) . . ? C40 C39 C44 124.8(5) . . ? C38 C39 C44 126.7(5) . . ? C40 C39 Eu1 76.8(3) . . ? C38 C39 Eu1 73.9(3) . . ? C44 C39 Eu1 119.0(4) . . ? C39 C40 C41 108.6(5) . . ? C39 C40 C45 124.2(5) . . ? C41 C40 C45 126.2(5) . . ? C39 C40 Eu1 73.6(3) . . ? C41 C40 Eu1 74.9(3) . . ? C45 C40 Eu1 126.9(4) . . ? C37 C41 C40 106.8(5) . . ? C37 C41 C46 125.1(5) . . ? C40 C41 C46 127.8(5) . . ? C37 C41 Eu1 72.8(3) . . ? C40 C41 Eu1 74.9(3) . . ? C46 C41 Eu1 122.5(4) . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C38 C43 H43A 109.5 . . ? C38 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C38 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C1 N1 C13 116.1(4) . . ? C1 N1 Eu1 111.2(4) . . ? C13 N1 Eu1 132.7(3) . . ? C12 N2 C20 115.3(4) . . ? C12 N2 Eu1 111.0(3) . . ? C20 N2 Eu1 133.7(3) . . ? C16 O1 C19 117.6(5) . . ? C23 O2 C26 117.3(4) . . ? N1 Eu1 N2 70.84(15) . . ? N1 Eu1 C38 86.29(16) . . ? N2 Eu1 C38 89.65(16) . . ? N1 Eu1 C37 113.34(17) . . ? N2 Eu1 C37 85.72(16) . . ? C38 Eu1 C37 30.55(18) . . ? N1 Eu1 C28 128.30(16) . . ? N2 Eu1 C28 126.09(16) . . ? C38 Eu1 C28 134.61(16) . . ? C37 Eu1 C28 116.16(17) . . ? N1 Eu1 C39 88.80(16) . . ? N2 Eu1 C39 119.01(16) . . ? C38 Eu1 C39 30.54(17) . . ? C37 Eu1 C39 50.17(18) . . ? C28 Eu1 C39 111.86(17) . . ? N1 Eu1 C29 98.87(16) . . ? N2 Eu1 C29 128.88(16) . . ? C38 Eu1 C29 140.80(17) . . ? C37 Eu1 C29 139.82(16) . . ? C28 Eu1 C29 30.07(17) . . ? C39 Eu1 C29 110.36(17) . . ? N1 Eu1 C27 127.36(16) . . ? N2 Eu1 C27 96.14(15) . . ? C38 Eu1 C27 145.89(18) . . ? C37 Eu1 C27 116.26(19) . . ? C28 Eu1 C27 30.12(16) . . ? C39 Eu1 C27 137.45(16) . . ? C29 Eu1 C27 49.72(17) . . ? N1 Eu1 C30 81.56(16) . . ? N2 Eu1 C30 99.72(16) . . ? C38 Eu1 C30 161.22(19) . . ? C37 Eu1 C30 165.10(18) . . ? C28 Eu1 C30 49.64(17) . . ? C39 Eu1 C30 134.30(18) . . ? C29 Eu1 C30 30.14(16) . . ? C27 Eu1 C30 49.65(17) . . ? N1 Eu1 C31 97.48(16) . . ? N2 Eu1 C31 81.69(15) . . ? C38 Eu1 C31 168.79(18) . . ? C37 Eu1 C31 140.57(19) . . ? C28 Eu1 C31 49.40(16) . . ? C39 Eu1 C31 159.24(17) . . ? C29 Eu1 C31 49.21(17) . . ? C27 Eu1 C31 30.16(16) . . ? C30 Eu1 C31 29.54(18) . . ? N1 Eu1 C40 116.81(16) . . ? N2 Eu1 C40 135.01(16) . . ? C38 Eu1 C40 49.71(15) . . ? C37 Eu1 C40 49.73(16) . . ? C28 Eu1 C40 85.78(16) . . ? C39 Eu1 C40 29.67(16) . . ? C29 Eu1 C40 95.01(16) . . ? C27 Eu1 C40 108.11(16) . . ? C30 Eu1 C40 124.94(16) . . ? C31 Eu1 C40 135.03(15) . . ? N1 Eu1 C41 135.49(15) . . ? N2 Eu1 C41 111.56(16) . . ? C38 Eu1 C41 50.12(16) . . ? C37 Eu1 C41 30.17(16) . . ? C28 Eu1 C41 87.73(16) . . ? C39 Eu1 C41 49.85(17) . . ? C29 Eu1 C41 109.68(16) . . ? C27 Eu1 C41 97.05(17) . . ? C30 Eu1 C41 137.12(16) . . ? C31 Eu1 C41 127.03(17) . . ? C40 Eu1 C41 30.24(17) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 4.4(10) . . . . ? C12 C1 C2 C3 -175.2(6) . . . . ? Eu1 C1 C2 C3 -63(2) . . . . ? N1 C1 C2 C7 179.0(5) . . . . ? C12 C1 C2 C7 -0.5(6) . . . . ? Eu1 C1 C2 C7 111.2(18) . . . . ? C7 C2 C3 C4 2.5(8) . . . . ? C1 C2 C3 C4 176.6(6) . . . . ? C2 C3 C4 C5 -1.8(9) . . . . ? C3 C4 C5 C6 -0.1(9) . . . . ? C4 C5 C6 C7 1.2(8) . . . . ? C4 C5 C6 C8 -176.0(6) . . . . ? C5 C6 C7 C11 -177.5(5) . . . . ? C8 C6 C7 C11 0.0(8) . . . . ? C5 C6 C7 C2 -0.4(8) . . . . ? C8 C6 C7 C2 177.1(5) . . . . ? C3 C2 C7 C6 -1.5(8) . . . . ? C1 C2 C7 C6 -177.2(5) . . . . ? C3 C2 C7 C11 175.9(5) . . . . ? C1 C2 C7 C11 0.2(6) . . . . ? C7 C6 C8 C9 0.0(8) . . . . ? C5 C6 C8 C9 177.2(6) . . . . ? C6 C8 C9 C10 -1.0(9) . . . . ? C8 C9 C10 C11 1.9(9) . . . . ? C9 C10 C11 C7 -1.8(8) . . . . ? C9 C10 C11 C12 -177.3(6) . . . . ? C6 C7 C11 C10 0.9(8) . . . . ? C2 C7 C11 C10 -176.4(5) . . . . ? C6 C7 C11 C12 177.6(5) . . . . ? C2 C7 C11 C12 0.3(6) . . . . ? N1 C1 C12 N2 -0.1(8) . . . . ? C2 C1 C12 N2 179.5(5) . . . . ? Eu1 C1 C12 N2 10.9(4) . . . . ? N1 C1 C12 C11 -178.9(5) . . . . ? C2 C1 C12 C11 0.7(6) . . . . ? Eu1 C1 C12 C11 -167.9(4) . . . . ? N1 C1 C12 Eu1 -11.0(4) . . . . ? C2 C1 C12 Eu1 168.6(4) . . . . ? C10 C11 C12 N2 -3.4(10) . . . . ? C7 C11 C12 N2 -179.3(5) . . . . ? C10 C11 C12 C1 175.3(6) . . . . ? C7 C11 C12 C1 -0.6(6) . . . . ? C10 C11 C12 Eu1 65(2) . . . . ? C7 C11 C12 Eu1 -111.0(17) . . . . ? C18 C13 C14 C15 2.9(8) . . . . ? N1 C13 C14 C15 -178.6(5) . . . . ? C13 C14 C15 C16 -0.4(8) . . . . ? C14 C15 C16 O1 178.2(5) . . . . ? C14 C15 C16 C17 -1.7(9) . . . . ? C15 C16 C17 C18 1.2(10) . . . . ? O1 C16 C17 C18 -178.7(6) . . . . ? C16 C17 C18 C13 1.4(10) . . . . ? C14 C13 C18 C17 -3.4(9) . . . . ? N1 C13 C18 C17 178.1(6) . . . . ? C25 C20 C21 C22 1.9(8) . . . . ? N2 C20 C21 C22 -177.6(5) . . . . ? C20 C21 C22 C23 -0.5(9) . . . . ? C21 C22 C23 C24 -1.8(9) . . . . ? C21 C22 C23 O2 179.5(5) . . . . ? O2 C23 C24 C25 -178.9(5) . . . . ? C22 C23 C24 C25 2.5(8) . . . . ? C21 C20 C25 C24 -1.2(8) . . . . ? N2 C20 C25 C24 178.3(5) . . . . ? C23 C24 C25 C20 -1.0(8) . . . . ? C31 C27 C28 C29 0.3(6) . . . . ? C32 C27 C28 C29 172.9(5) . . . . ? Eu1 C27 C28 C29 -68.7(4) . . . . ? C31 C27 C28 C33 -167.1(5) . . . . ? C32 C27 C28 C33 5.5(9) . . . . ? Eu1 C27 C28 C33 124.0(5) . . . . ? C31 C27 C28 Eu1 69.0(4) . . . . ? C32 C27 C28 Eu1 -118.5(5) . . . . ? C27 C28 C29 C30 -0.1(6) . . . . ? C33 C28 C29 C30 167.3(5) . . . . ? Eu1 C28 C29 C30 -69.3(4) . . . . ? C27 C28 C29 C34 -175.2(5) . . . . ? C33 C28 C29 C34 -7.8(9) . . . . ? Eu1 C28 C29 C34 115.6(5) . . . . ? C27 C28 C29 Eu1 69.1(4) . . . . ? C33 C28 C29 Eu1 -123.5(5) . . . . ? C28 C29 C30 C31 -0.1(6) . . . . ? C34 C29 C30 C31 175.1(5) . . . . ? Eu1 C29 C30 C31 -68.6(4) . . . . ? C28 C29 C30 C35 -171.4(5) . . . . ? C34 C29 C30 C35 3.8(9) . . . . ? Eu1 C29 C30 C35 120.1(6) . . . . ? C28 C29 C30 Eu1 68.5(4) . . . . ? C34 C29 C30 Eu1 -116.3(5) . . . . ? C29 C30 C31 C27 0.3(6) . . . . ? C35 C30 C31 C27 171.9(5) . . . . ? Eu1 C30 C31 C27 -67.2(4) . . . . ? C29 C30 C31 C36 -172.2(5) . . . . ? C35 C30 C31 C36 -0.6(9) . . . . ? Eu1 C30 C31 C36 120.3(5) . . . . ? C29 C30 C31 Eu1 67.5(4) . . . . ? C35 C30 C31 Eu1 -120.8(5) . . . . ? C28 C27 C31 C30 -0.4(6) . . . . ? C32 C27 C31 C30 -172.8(5) . . . . ? Eu1 C27 C31 C30 67.6(4) . . . . ? C28 C27 C31 C36 172.0(5) . . . . ? C32 C27 C31 C36 -0.4(9) . . . . ? Eu1 C27 C31 C36 -120.0(5) . . . . ? C28 C27 C31 Eu1 -68.0(4) . . . . ? C32 C27 C31 Eu1 119.6(5) . . . . ? C41 C37 C38 C39 0.9(6) . . . . ? C42 C37 C38 C39 171.9(5) . . . . ? Eu1 C37 C38 C39 -69.2(4) . . . . ? C41 C37 C38 C43 -174.4(5) . . . . ? C42 C37 C38 C43 -3.3(9) . . . . ? Eu1 C37 C38 C43 115.5(5) . . . . ? C41 C37 C38 Eu1 70.1(4) . . . . ? C42 C37 C38 Eu1 -118.8(6) . . . . ? C37 C38 C39 C40 -0.8(6) . . . . ? C43 C38 C39 C40 174.3(5) . . . . ? Eu1 C38 C39 C40 -69.7(4) . . . . ? C37 C38 C39 C44 -176.7(5) . . . . ? C43 C38 C39 C44 -1.6(9) . . . . ? Eu1 C38 C39 C44 114.4(6) . . . . ? C37 C38 C39 Eu1 68.9(4) . . . . ? C43 C38 C39 Eu1 -116.0(5) . . . . ? C38 C39 C40 C41 0.5(6) . . . . ? C44 C39 C40 C41 176.5(5) . . . . ? Eu1 C39 C40 C41 -67.3(4) . . . . ? C38 C39 C40 C45 -168.5(5) . . . . ? C44 C39 C40 C45 7.5(9) . . . . ? Eu1 C39 C40 C45 123.7(5) . . . . ? C38 C39 C40 Eu1 67.7(4) . . . . ? C44 C39 C40 Eu1 -116.3(5) . . . . ? C38 C37 C41 C40 -0.6(6) . . . . ? C42 C37 C41 C40 -172.1(5) . . . . ? Eu1 C37 C41 C40 67.7(4) . . . . ? C38 C37 C41 C46 173.7(5) . . . . ? C42 C37 C41 C46 2.2(9) . . . . ? Eu1 C37 C41 C46 -118.0(5) . . . . ? C38 C37 C41 Eu1 -68.3(4) . . . . ? C42 C37 C41 Eu1 120.2(5) . . . . ? C39 C40 C41 C37 0.1(6) . . . . ? C45 C40 C41 C37 168.8(5) . . . . ? Eu1 C40 C41 C37 -66.3(4) . . . . ? C39 C40 C41 C46 -174.0(5) . . . . ? C45 C40 C41 C46 -5.3(9) . . . . ? Eu1 C40 C41 C46 119.6(6) . . . . ? C39 C40 C41 Eu1 66.4(4) . . . . ? C45 C40 C41 Eu1 -124.9(5) . . . . ? C12 C1 N1 C13 -163.6(5) . . . . ? C2 C1 N1 C13 16.9(8) . . . . ? Eu1 C1 N1 C13 -178.6(6) . . . . ? C12 C1 N1 Eu1 15.0(6) . . . . ? C2 C1 N1 Eu1 -164.5(4) . . . . ? C14 C13 N1 C1 57.5(7) . . . . ? C18 C13 N1 C1 -124.0(6) . . . . ? C14 C13 N1 Eu1 -120.7(5) . . . . ? C18 C13 N1 Eu1 57.8(7) . . . . ? C1 C12 N2 C20 164.0(5) . . . . ? C11 C12 N2 C20 -17.4(8) . . . . ? Eu1 C12 N2 C20 178.9(6) . . . . ? C1 C12 N2 Eu1 -14.9(6) . . . . ? C11 C12 N2 Eu1 163.6(4) . . . . ? C25 C20 N2 C12 -62.0(7) . . . . ? C21 C20 N2 C12 117.5(6) . . . . ? C25 C20 N2 Eu1 116.6(5) . . . . ? C21 C20 N2 Eu1 -63.9(7) . . . . ? C15 C16 O1 C19 -3.7(9) . . . . ? C17 C16 O1 C19 176.2(6) . . . . ? C24 C23 O2 C26 3.6(7) . . . . ? C22 C23 O2 C26 -177.8(5) . . . . ? C1 N1 Eu1 N2 -15.7(3) . . . . ? C13 N1 Eu1 N2 162.6(5) . . . . ? C1 N1 Eu1 C38 -106.6(4) . . . . ? C13 N1 Eu1 C38 71.7(5) . . . . ? C1 N1 Eu1 C37 -92.0(4) . . . . ? C13 N1 Eu1 C37 86.3(5) . . . . ? C1 N1 Eu1 C28 105.7(4) . . . . ? C13 N1 Eu1 C28 -76.0(5) . . . . ? C1 N1 Eu1 C39 -137.1(4) . . . . ? C13 N1 Eu1 C39 41.2(5) . . . . ? C1 N1 Eu1 C29 112.5(3) . . . . ? C13 N1 Eu1 C29 -69.2(5) . . . . ? C1 N1 Eu1 C27 67.3(4) . . . . ? C13 N1 Eu1 C27 -114.4(5) . . . . ? C1 N1 Eu1 C30 87.7(4) . . . . ? C13 N1 Eu1 C30 -93.9(5) . . . . ? C1 N1 Eu1 C31 62.8(4) . . . . ? C13 N1 Eu1 C31 -118.9(5) . . . . ? C1 N1 Eu1 C40 -147.2(3) . . . . ? C13 N1 Eu1 C40 31.1(5) . . . . ? C1 N1 Eu1 C41 -117.3(4) . . . . ? C13 N1 Eu1 C41 61.0(5) . . . . ? C12 N2 Eu1 N1 15.6(3) . . . . ? C20 N2 Eu1 N1 -163.0(5) . . . . ? C12 N2 Eu1 C38 101.8(4) . . . . ? C20 N2 Eu1 C38 -76.9(5) . . . . ? C12 N2 Eu1 C37 132.1(4) . . . . ? C20 N2 Eu1 C37 -46.5(5) . . . . ? C12 N2 Eu1 C28 -108.4(4) . . . . ? C20 N2 Eu1 C28 73.0(5) . . . . ? C12 N2 Eu1 C39 93.0(4) . . . . ? C20 N2 Eu1 C39 -85.6(5) . . . . ? C12 N2 Eu1 C29 -70.4(4) . . . . ? C20 N2 Eu1 C29 111.0(5) . . . . ? C12 N2 Eu1 C27 -111.9(4) . . . . ? C20 N2 Eu1 C27 69.5(5) . . . . ? C12 N2 Eu1 C30 -61.8(4) . . . . ? C20 N2 Eu1 C30 119.5(5) . . . . ? C12 N2 Eu1 C31 -85.3(4) . . . . ? C20 N2 Eu1 C31 96.0(5) . . . . ? C12 N2 Eu1 C40 124.8(4) . . . . ? C20 N2 Eu1 C40 -53.9(5) . . . . ? C12 N2 Eu1 C41 148.0(3) . . . . ? C20 N2 Eu1 C41 -30.6(5) . . . . ? C37 C38 Eu1 N1 153.0(3) . . . . ? C39 C38 Eu1 N1 -93.9(3) . . . . ? C43 C38 Eu1 N1 30.5(5) . . . . ? C37 C38 Eu1 N2 82.2(3) . . . . ? C39 C38 Eu1 N2 -164.8(3) . . . . ? C43 C38 Eu1 N2 -40.3(5) . . . . ? C39 C38 Eu1 C37 113.1(4) . . . . ? C43 C38 Eu1 C37 -122.4(6) . . . . ? C37 C38 Eu1 C28 -63.1(4) . . . . ? C39 C38 Eu1 C28 50.0(4) . . . . ? C43 C38 Eu1 C28 174.5(4) . . . . ? C37 C38 Eu1 C39 -113.1(4) . . . . ? C43 C38 Eu1 C39 124.5(6) . . . . ? C37 C38 Eu1 C29 -107.5(4) . . . . ? C39 C38 Eu1 C29 5.6(5) . . . . ? C43 C38 Eu1 C29 130.0(4) . . . . ? C37 C38 Eu1 C27 -18.3(5) . . . . ? C39 C38 Eu1 C27 94.8(4) . . . . ? C43 C38 Eu1 C27 -140.8(4) . . . . ? C37 C38 Eu1 C30 -157.4(4) . . . . ? C39 C38 Eu1 C30 -44.3(6) . . . . ? C43 C38 Eu1 C30 80.2(7) . . . . ? C37 C38 Eu1 C31 42.9(9) . . . . ? C39 C38 Eu1 C31 156.0(7) . . . . ? C43 C38 Eu1 C31 -79.5(9) . . . . ? C37 C38 Eu1 C40 -76.6(3) . . . . ? C39 C38 Eu1 C40 36.4(3) . . . . ? C43 C38 Eu1 C40 160.9(6) . . . . ? C37 C38 Eu1 C41 -36.8(3) . . . . ? C39 C38 Eu1 C41 76.3(3) . . . . ? C43 C38 Eu1 C41 -159.2(6) . . . . ? C38 C37 Eu1 N1 -29.6(3) . . . . ? C41 C37 Eu1 N1 -143.4(3) . . . . ? C42 C37 Eu1 N1 95.2(5) . . . . ? C38 C37 Eu1 N2 -96.6(3) . . . . ? C41 C37 Eu1 N2 149.6(4) . . . . ? C42 C37 Eu1 N2 28.2(5) . . . . ? C41 C37 Eu1 C38 -113.9(5) . . . . ? C42 C37 Eu1 C38 124.8(6) . . . . ? C38 C37 Eu1 C28 135.0(3) . . . . ? C41 C37 Eu1 C28 21.1(4) . . . . ? C42 C37 Eu1 C28 -100.2(5) . . . . ? C38 C37 Eu1 C39 37.5(3) . . . . ? C41 C37 Eu1 C39 -76.4(4) . . . . ? C42 C37 Eu1 C39 162.3(5) . . . . ? C38 C37 Eu1 C29 110.9(4) . . . . ? C41 C37 Eu1 C29 -3.0(5) . . . . ? C42 C37 Eu1 C29 -124.3(4) . . . . ? C38 C37 Eu1 C27 168.7(3) . . . . ? C41 C37 Eu1 C27 54.8(4) . . . . ? C42 C37 Eu1 C27 -66.5(5) . . . . ? C38 C37 Eu1 C30 151.2(6) . . . . ? C41 C37 Eu1 C30 37.4(8) . . . . ? C42 C37 Eu1 C30 -84.0(8) . . . . ? C38 C37 Eu1 C31 -168.0(3) . . . . ? C41 C37 Eu1 C31 78.2(4) . . . . ? C42 C37 Eu1 C31 -43.2(6) . . . . ? C38 C37 Eu1 C40 76.6(3) . . . . ? C41 C37 Eu1 C40 -37.3(3) . . . . ? C42 C37 Eu1 C40 -158.6(6) . . . . ? C38 C37 Eu1 C41 113.9(5) . . . . ? C42 C37 Eu1 C41 -121.3(7) . . . . ? C29 C28 Eu1 N1 13.6(4) . . . . ? C27 C28 Eu1 N1 -100.3(4) . . . . ? C33 C28 Eu1 N1 136.2(5) . . . . ? C29 C28 Eu1 N2 106.9(3) . . . . ? C27 C28 Eu1 N2 -7.0(4) . . . . ? C33 C28 Eu1 N2 -130.5(5) . . . . ? C29 C28 Eu1 C38 -118.0(4) . . . . ? C27 C28 Eu1 C38 128.1(3) . . . . ? C33 C28 Eu1 C38 4.6(6) . . . . ? C29 C28 Eu1 C37 -148.3(3) . . . . ? C27 C28 Eu1 C37 97.8(3) . . . . ? C33 C28 Eu1 C37 -25.7(6) . . . . ? C29 C28 Eu1 C39 -93.2(3) . . . . ? C27 C28 Eu1 C39 152.9(3) . . . . ? C33 C28 Eu1 C39 29.4(5) . . . . ? C27 C28 Eu1 C29 -113.9(5) . . . . ? C33 C28 Eu1 C29 122.6(7) . . . . ? C29 C28 Eu1 C27 113.9(5) . . . . ? C33 C28 Eu1 C27 -123.5(7) . . . . ? C29 C28 Eu1 C30 37.1(3) . . . . ? C27 C28 Eu1 C30 -76.8(4) . . . . ? C33 C28 Eu1 C30 159.7(6) . . . . ? C29 C28 Eu1 C31 76.3(4) . . . . ? C27 C28 Eu1 C31 -37.6(3) . . . . ? C33 C28 Eu1 C31 -161.1(6) . . . . ? C29 C28 Eu1 C40 -107.6(3) . . . . ? C27 C28 Eu1 C40 138.5(3) . . . . ? C33 C28 Eu1 C40 15.0(5) . . . . ? C29 C28 Eu1 C41 -137.8(3) . . . . ? C27 C28 Eu1 C41 108.2(3) . . . . ? C33 C28 Eu1 C41 -15.2(5) . . . . ? C40 C39 Eu1 N1 -161.4(3) . . . . ? C38 C39 Eu1 N1 84.7(3) . . . . ? C44 C39 Eu1 N1 -38.7(4) . . . . ? C40 C39 Eu1 N2 131.3(3) . . . . ? C38 C39 Eu1 N2 17.5(4) . . . . ? C44 C39 Eu1 N2 -105.9(4) . . . . ? C40 C39 Eu1 C38 113.8(5) . . . . ? C44 C39 Eu1 C38 -123.4(6) . . . . ? C40 C39 Eu1 C37 76.3(4) . . . . ? C38 C39 Eu1 C37 -37.5(3) . . . . ? C44 C39 Eu1 C37 -160.9(5) . . . . ? C40 C39 Eu1 C28 -30.2(4) . . . . ? C38 C39 Eu1 C28 -144.0(3) . . . . ? C44 C39 Eu1 C28 92.6(4) . . . . ? C40 C39 Eu1 C29 -62.4(4) . . . . ? C38 C39 Eu1 C29 -176.3(3) . . . . ? C44 C39 Eu1 C29 60.3(4) . . . . ? C40 C39 Eu1 C27 -10.4(5) . . . . ? C38 C39 Eu1 C27 -124.3(3) . . . . ? C44 C39 Eu1 C27 112.3(4) . . . . ? C40 C39 Eu1 C30 -84.5(4) . . . . ? C38 C39 Eu1 C30 161.7(3) . . . . ? C44 C39 Eu1 C30 38.3(5) . . . . ? C40 C39 Eu1 C31 -53.3(7) . . . . ? C38 C39 Eu1 C31 -167.1(4) . . . . ? C44 C39 Eu1 C31 69.5(7) . . . . ? C38 C39 Eu1 C40 -113.8(5) . . . . ? C44 C39 Eu1 C40 122.7(6) . . . . ? C40 C39 Eu1 C41 36.6(3) . . . . ? C38 C39 Eu1 C41 -77.2(4) . . . . ? C44 C39 Eu1 C41 159.3(5) . . . . ? C28 C29 Eu1 N1 -169.2(3) . . . . ? C30 C29 Eu1 N1 -55.6(4) . . . . ? C34 C29 Eu1 N1 67.1(4) . . . . ? C28 C29 Eu1 N2 -96.7(4) . . . . ? C30 C29 Eu1 N2 16.9(4) . . . . ? C34 C29 Eu1 N2 139.6(4) . . . . ? C28 C29 Eu1 C38 95.7(4) . . . . ? C30 C29 Eu1 C38 -150.6(3) . . . . ? C34 C29 Eu1 C38 -27.9(6) . . . . ? C28 C29 Eu1 C37 47.0(5) . . . . ? C30 C29 Eu1 C37 160.6(3) . . . . ? C34 C29 Eu1 C37 -76.6(5) . . . . ? C30 C29 Eu1 C28 113.6(5) . . . . ? C34 C29 Eu1 C28 -123.7(6) . . . . ? C28 C29 Eu1 C39 98.7(3) . . . . ? C30 C29 Eu1 C39 -147.6(3) . . . . ? C34 C29 Eu1 C39 -24.9(5) . . . . ? C28 C29 Eu1 C27 -37.0(3) . . . . ? C30 C29 Eu1 C27 76.7(4) . . . . ? C34 C29 Eu1 C27 -160.6(5) . . . . ? C28 C29 Eu1 C30 -113.6(5) . . . . ? C34 C29 Eu1 C30 122.7(6) . . . . ? C28 C29 Eu1 C31 -77.0(4) . . . . ? C30 C29 Eu1 C31 36.6(3) . . . . ? C34 C29 Eu1 C31 159.4(5) . . . . ? C28 C29 Eu1 C40 72.6(3) . . . . ? C30 C29 Eu1 C40 -173.8(4) . . . . ? C34 C29 Eu1 C40 -51.1(4) . . . . ? C28 C29 Eu1 C41 45.4(4) . . . . ? C30 C29 Eu1 C41 159.1(3) . . . . ? C34 C29 Eu1 C41 -78.2(4) . . . . ? C28 C27 Eu1 N1 103.8(3) . . . . ? C31 C27 Eu1 N1 -8.9(4) . . . . ? C32 C27 Eu1 N1 -134.0(4) . . . . ? C28 C27 Eu1 N2 174.3(3) . . . . ? C31 C27 Eu1 N2 61.7(3) . . . . ? C32 C27 Eu1 N2 -63.5(4) . . . . ? C28 C27 Eu1 C38 -87.2(4) . . . . ? C31 C27 Eu1 C38 160.2(3) . . . . ? C32 C27 Eu1 C38 35.1(6) . . . . ? C28 C27 Eu1 C37 -97.4(3) . . . . ? C31 C27 Eu1 C37 149.9(3) . . . . ? C32 C27 Eu1 C37 24.8(5) . . . . ? C31 C27 Eu1 C28 -112.6(5) . . . . ? C32 C27 Eu1 C28 122.2(6) . . . . ? C28 C27 Eu1 C39 -38.7(4) . . . . ? C31 C27 Eu1 C39 -151.3(3) . . . . ? C32 C27 Eu1 C39 83.5(5) . . . . ? C28 C27 Eu1 C29 36.9(3) . . . . ? C31 C27 Eu1 C29 -75.8(4) . . . . ? C32 C27 Eu1 C29 159.1(5) . . . . ? C28 C27 Eu1 C30 76.8(4) . . . . ? C31 C27 Eu1 C30 -35.9(3) . . . . ? C32 C27 Eu1 C30 -161.0(5) . . . . ? C28 C27 Eu1 C31 112.6(5) . . . . ? C32 C27 Eu1 C31 -125.1(6) . . . . ? C28 C27 Eu1 C40 -44.1(4) . . . . ? C31 C27 Eu1 C40 -156.7(3) . . . . ? C32 C27 Eu1 C40 78.1(4) . . . . ? C28 C27 Eu1 C41 -73.0(3) . . . . ? C31 C27 Eu1 C41 174.4(3) . . . . ? C32 C27 Eu1 C41 49.2(4) . . . . ? C31 C30 Eu1 N1 -121.9(3) . . . . ? C29 C30 Eu1 N1 124.5(4) . . . . ? C35 C30 Eu1 N1 -0.1(5) . . . . ? C31 C30 Eu1 N2 -53.1(3) . . . . ? C29 C30 Eu1 N2 -166.7(3) . . . . ? C35 C30 Eu1 N2 68.7(5) . . . . ? C31 C30 Eu1 C38 -172.1(4) . . . . ? C29 C30 Eu1 C38 74.3(6) . . . . ? C35 C30 Eu1 C38 -50.3(7) . . . . ? C31 C30 Eu1 C37 57.3(8) . . . . ? C29 C30 Eu1 C37 -56.3(8) . . . . ? C35 C30 Eu1 C37 179.2(6) . . . . ? C31 C30 Eu1 C28 76.6(3) . . . . ? C29 C30 Eu1 C28 -37.1(3) . . . . ? C35 C30 Eu1 C28 -161.6(6) . . . . ? C31 C30 Eu1 C39 158.1(3) . . . . ? C29 C30 Eu1 C39 44.5(4) . . . . ? C35 C30 Eu1 C39 -80.0(5) . . . . ? C31 C30 Eu1 C29 113.6(5) . . . . ? C35 C30 Eu1 C29 -124.6(7) . . . . ? C31 C30 Eu1 C27 36.7(3) . . . . ? C29 C30 Eu1 C27 -76.9(4) . . . . ? C35 C30 Eu1 C27 158.5(6) . . . . ? C29 C30 Eu1 C31 -113.6(5) . . . . ? C35 C30 Eu1 C31 121.8(6) . . . . ? C31 C30 Eu1 C40 121.2(3) . . . . ? C29 C30 Eu1 C40 7.6(4) . . . . ? C35 C30 Eu1 C40 -117.0(5) . . . . ? C31 C30 Eu1 C41 84.0(4) . . . . ? C29 C30 Eu1 C41 -29.6(5) . . . . ? C35 C30 Eu1 C41 -154.2(4) . . . . ? C30 C31 Eu1 N1 57.9(3) . . . . ? C27 C31 Eu1 N1 172.9(3) . . . . ? C36 C31 Eu1 N1 -64.1(5) . . . . ? C30 C31 Eu1 N2 127.2(3) . . . . ? C27 C31 Eu1 N2 -117.8(3) . . . . ? C36 C31 Eu1 N2 5.2(5) . . . . ? C30 C31 Eu1 C38 166.9(7) . . . . ? C27 C31 Eu1 C38 -78.1(8) . . . . ? C36 C31 Eu1 C38 45.0(10) . . . . ? C30 C31 Eu1 C37 -160.1(3) . . . . ? C27 C31 Eu1 C37 -45.0(4) . . . . ? C36 C31 Eu1 C37 78.0(5) . . . . ? C30 C31 Eu1 C28 -77.4(3) . . . . ? C27 C31 Eu1 C28 37.6(3) . . . . ? C36 C31 Eu1 C28 160.6(6) . . . . ? C30 C31 Eu1 C39 -48.8(6) . . . . ? C27 C31 Eu1 C39 66.2(6) . . . . ? C36 C31 Eu1 C39 -170.7(5) . . . . ? C30 C31 Eu1 C29 -37.4(3) . . . . ? C27 C31 Eu1 C29 77.6(3) . . . . ? C36 C31 Eu1 C29 -159.4(6) . . . . ? C30 C31 Eu1 C27 -115.0(5) . . . . ? C36 C31 Eu1 C27 123.0(7) . . . . ? C27 C31 Eu1 C30 115.0(5) . . . . ? C36 C31 Eu1 C30 -121.9(6) . . . . ? C30 C31 Eu1 C40 -82.9(4) . . . . ? C27 C31 Eu1 C40 32.1(4) . . . . ? C36 C31 Eu1 C40 155.1(5) . . . . ? C30 C31 Eu1 C41 -122.0(3) . . . . ? C27 C31 Eu1 C41 -7.0(4) . . . . ? C36 C31 Eu1 C41 116.0(5) . . . . ? C39 C40 Eu1 N1 20.9(4) . . . . ? C41 C40 Eu1 N1 136.0(3) . . . . ? C45 C40 Eu1 N1 -99.8(5) . . . . ? C39 C40 Eu1 N2 -68.3(4) . . . . ? C41 C40 Eu1 N2 46.9(4) . . . . ? C45 C40 Eu1 N2 171.0(4) . . . . ? C39 C40 Eu1 C38 -37.5(3) . . . . ? C41 C40 Eu1 C38 77.6(3) . . . . ? C45 C40 Eu1 C38 -158.2(6) . . . . ? C39 C40 Eu1 C37 -77.9(4) . . . . ? C41 C40 Eu1 C37 37.2(3) . . . . ? C45 C40 Eu1 C37 161.3(6) . . . . ? C39 C40 Eu1 C28 152.1(4) . . . . ? C41 C40 Eu1 C28 -92.7(3) . . . . ? C45 C40 Eu1 C28 31.4(5) . . . . ? C41 C40 Eu1 C39 115.1(5) . . . . ? C45 C40 Eu1 C39 -120.7(6) . . . . ? C39 C40 Eu1 C29 123.5(4) . . . . ? C41 C40 Eu1 C29 -121.4(3) . . . . ? C45 C40 Eu1 C29 2.8(5) . . . . ? C39 C40 Eu1 C27 172.6(3) . . . . ? C41 C40 Eu1 C27 -72.3(3) . . . . ? C45 C40 Eu1 C27 51.9(5) . . . . ? C39 C40 Eu1 C30 119.7(3) . . . . ? C41 C40 Eu1 C30 -125.2(3) . . . . ? C45 C40 Eu1 C30 -1.0(6) . . . . ? C39 C40 Eu1 C31 156.3(3) . . . . ? C41 C40 Eu1 C31 -88.6(4) . . . . ? C45 C40 Eu1 C31 35.6(6) . . . . ? C39 C40 Eu1 C41 -115.1(5) . . . . ? C45 C40 Eu1 C41 124.2(6) . . . . ? C37 C41 Eu1 N1 51.3(4) . . . . ? C40 C41 Eu1 N1 -62.1(4) . . . . ? C46 C41 Eu1 N1 172.4(4) . . . . ? C37 C41 Eu1 N2 -32.9(4) . . . . ? C40 C41 Eu1 N2 -146.3(3) . . . . ? C46 C41 Eu1 N2 88.2(4) . . . . ? C37 C41 Eu1 C38 37.3(3) . . . . ? C40 C41 Eu1 C38 -76.1(3) . . . . ? C46 C41 Eu1 C38 158.4(5) . . . . ? C40 C41 Eu1 C37 -113.4(5) . . . . ? C46 C41 Eu1 C37 121.1(6) . . . . ? C37 C41 Eu1 C28 -161.1(4) . . . . ? C40 C41 Eu1 C28 85.5(3) . . . . ? C46 C41 Eu1 C28 -40.0(4) . . . . ? C37 C41 Eu1 C39 77.5(4) . . . . ? C40 C41 Eu1 C39 -35.9(3) . . . . ? C46 C41 Eu1 C39 -161.4(5) . . . . ? C37 C41 Eu1 C29 178.0(3) . . . . ? C40 C41 Eu1 C29 64.6(3) . . . . ? C46 C41 Eu1 C29 -60.9(5) . . . . ? C37 C41 Eu1 C27 -132.4(4) . . . . ? C40 C41 Eu1 C27 114.2(3) . . . . ? C46 C41 Eu1 C27 -11.3(4) . . . . ? C37 C41 Eu1 C30 -166.7(3) . . . . ? C40 C41 Eu1 C30 79.9(4) . . . . ? C46 C41 Eu1 C30 -45.7(5) . . . . ? C37 C41 Eu1 C31 -128.9(4) . . . . ? C40 C41 Eu1 C31 117.7(3) . . . . ? C46 C41 Eu1 C31 -7.8(5) . . . . ? C37 C41 Eu1 C40 113.4(5) . . . . ? C46 C41 Eu1 C40 -125.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 2.191 _refine_diff_density_min -1.744 _refine_diff_density_rms 0.200 # Attachment '650010_2.cif' data_650010 _database_code_depnum_ccdc_archive 'CCDC 650010' _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H63 N2 O Sm' _chemical_formula_sum 'C50 H63 N2 O Sm' _chemical_formula_weight 858.37 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M p21/n _symmetry_space_group_name_Hall -p2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.856(5) _cell_length_b 20.426(5) _cell_length_c 20.153(5) _cell_angle_alpha 90.000 _cell_angle_beta 103.851(5) _cell_angle_gamma 90.000 _cell_volume 4339(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max .30 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.314 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1788 _exptl_absorpt_coefficient_mu 1.391 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'DENZO and Scalepack (Otwinoski and Minor, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16826 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_sigmaI/netI 0.0947 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 27.49 _reflns_number_total 9858 _reflns_number_gt 6379 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^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 9858 _refine_ls_number_parameters 500 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0898 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1189 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _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 C1 C 0.2845(4) 0.2978(2) 0.1678(2) 0.0198(9) Uani 1 1 d . . . C2 C 0.3352(4) 0.3300(2) 0.2344(2) 0.0227(10) Uani 1 1 d . . . C3 C 0.3000(4) 0.3339(2) 0.2951(2) 0.0255(10) Uani 1 1 d . . . H3 H 0.2311 0.3099 0.3017 0.031 Uiso 1 1 calc R . . C4 C 0.3693(4) 0.3747(2) 0.3479(2) 0.0307(11) Uani 1 1 d . . . H4 H 0.3437 0.3781 0.3886 0.037 Uiso 1 1 calc R . . C5 C 0.4736(4) 0.4096(2) 0.3403(2) 0.0299(11) Uani 1 1 d . . . H5 H 0.5190 0.4348 0.3764 0.036 Uiso 1 1 calc R . . C6 C 0.5123(4) 0.4073(2) 0.2782(2) 0.0240(10) Uani 1 1 d . . . C7 C 0.4410(4) 0.3672(2) 0.2275(2) 0.0217(10) Uani 1 1 d . . . C8 C 0.6157(4) 0.4410(2) 0.2612(2) 0.0317(12) Uani 1 1 d . . . H8 H 0.6681 0.4675 0.2936 0.038 Uiso 1 1 calc R . . C9 C 0.6381(4) 0.4347(2) 0.1977(2) 0.0314(11) Uani 1 1 d . . . H9 H 0.7055 0.4577 0.1878 0.038 Uiso 1 1 calc R . . C10 C 0.5622(4) 0.3941(2) 0.1460(2) 0.0282(11) Uani 1 1 d . . . H10 H 0.5791 0.3909 0.1030 0.034 Uiso 1 1 calc R . . C11 C 0.4632(4) 0.3597(2) 0.1614(2) 0.0227(10) Uani 1 1 d . . . C12 C 0.3621(4) 0.3158(2) 0.1236(2) 0.0198(9) Uani 1 1 d . . . C13 C 0.0893(4) 0.2536(2) 0.1880(2) 0.0267(10) Uani 1 1 d . . . C14 C 0.0712(4) 0.1965(2) 0.2247(2) 0.0292(11) Uani 1 1 d . . . C15 C -0.0285(5) 0.1956(3) 0.2577(2) 0.0379(13) Uani 1 1 d . . . H15 H -0.0427 0.1580 0.2808 0.046 Uiso 1 1 calc R . . C16 C -0.1060(5) 0.2492(3) 0.2567(3) 0.0456(14) Uani 1 1 d . . . H16 H -0.1705 0.2481 0.2799 0.055 Uiso 1 1 calc R . . C17 C -0.0877(4) 0.3044(3) 0.2212(3) 0.0381(12) Uani 1 1 d . . . H17 H -0.1408 0.3403 0.2204 0.046 Uiso 1 1 calc R . . C18 C 0.0086(4) 0.3078(2) 0.1864(2) 0.0312(11) Uani 1 1 d . . . C19 C 0.1605(5) 0.1389(2) 0.2318(2) 0.0367(12) Uani 1 1 d . . . H19 H 0.1898 0.1357 0.1895 0.044 Uiso 1 1 calc R . . C20 C 0.2773(5) 0.1502(3) 0.2909(3) 0.0563(16) Uani 1 1 d . . . H20A H 0.3177 0.1905 0.2837 0.084 Uiso 1 1 calc R . . H20B H 0.3359 0.1146 0.2928 0.084 Uiso 1 1 calc R . . H20C H 0.2515 0.1525 0.3332 0.084 Uiso 1 1 calc R . . C21 C 0.1032(6) 0.0727(3) 0.2436(3) 0.0547(16) Uani 1 1 d . . . H21A H 0.0897 0.0714 0.2890 0.082 Uiso 1 1 calc R . . H21B H 0.1604 0.0383 0.2384 0.082 Uiso 1 1 calc R . . H21C H 0.0237 0.0669 0.2109 0.082 Uiso 1 1 calc R . . C22 C 0.0234(4) 0.3706(2) 0.1482(3) 0.0372(12) Uani 1 1 d . . . H22 H 0.1002 0.3663 0.1310 0.045 Uiso 1 1 calc R . . C23 C 0.0392(5) 0.4309(3) 0.1938(3) 0.0546(16) Uani 1 1 d . . . H23A H -0.0361 0.4371 0.2101 0.082 Uiso 1 1 calc R . . H23B H 0.0530 0.4686 0.1681 0.082 Uiso 1 1 calc R . . H23C H 0.1107 0.4249 0.2319 0.082 Uiso 1 1 calc R . . C24 C -0.0896(4) 0.3808(3) 0.0862(3) 0.0470(14) Uani 1 1 d . . . H24A H -0.0996 0.3428 0.0575 0.071 Uiso 1 1 calc R . . H24B H -0.0741 0.4184 0.0608 0.071 Uiso 1 1 calc R . . H24C H -0.1655 0.3876 0.1018 0.071 Uiso 1 1 calc R . . C25 C 0.3919(4) 0.3308(2) 0.0103(2) 0.0252(10) Uani 1 1 d . . . C26 C 0.3337(4) 0.3916(2) -0.0097(2) 0.0321(11) Uani 1 1 d . . . C27 C 0.3834(5) 0.4324(3) -0.0516(3) 0.0448(14) Uani 1 1 d . . . H27 H 0.3475 0.4734 -0.0631 0.054 Uiso 1 1 calc R . . C28 C 0.4851(6) 0.4129(3) -0.0766(3) 0.0526(15) Uani 1 1 d . . . H28 H 0.5187 0.4411 -0.1040 0.063 Uiso 1 1 calc R . . C29 C 0.5366(5) 0.3521(3) -0.0610(3) 0.0455(14) Uani 1 1 d . . . H29 H 0.6034 0.3391 -0.0795 0.055 Uiso 1 1 calc R . . C30 C 0.4918(4) 0.3088(3) -0.0183(2) 0.0330(12) Uani 1 1 d . . . C31 C 0.2145(4) 0.4127(2) 0.0116(2) 0.0363(12) Uani 1 1 d . . . H31 H 0.1897 0.3766 0.0378 0.044 Uiso 1 1 calc R . . C32 C 0.2359(5) 0.4729(3) 0.0578(3) 0.0494(15) Uani 1 1 d . . . H32A H 0.2994 0.4633 0.0988 0.074 Uiso 1 1 calc R . . H32B H 0.1580 0.4845 0.0694 0.074 Uiso 1 1 calc R . . H32C H 0.2639 0.5087 0.0343 0.074 Uiso 1 1 calc R . . C33 C 0.1036(5) 0.4245(3) -0.0514(3) 0.0496(15) Uani 1 1 d . . . H33A H 0.1242 0.4603 -0.0777 0.074 Uiso 1 1 calc R . . H33B H 0.0281 0.4349 -0.0365 0.074 Uiso 1 1 calc R . . H33C H 0.0894 0.3857 -0.0790 0.074 Uiso 1 1 calc R . . C34 C 0.5493(4) 0.2418(3) -0.0013(2) 0.0369(12) Uani 1 1 d . . . H34 H 0.4808 0.2126 0.0043 0.044 Uiso 1 1 calc R . . C35 C 0.6491(5) 0.2419(3) 0.0665(3) 0.0513(15) Uani 1 1 d . . . H35A H 0.7193 0.2690 0.0624 0.077 Uiso 1 1 calc R . . H35B H 0.6783 0.1980 0.0777 0.077 Uiso 1 1 calc R . . H35C H 0.6125 0.2589 0.1018 0.077 Uiso 1 1 calc R . . C36 C 0.6055(5) 0.2123(3) -0.0579(3) 0.0513(16) Uani 1 1 d . . . H36A H 0.5433 0.2141 -0.1007 0.077 Uiso 1 1 calc R . . H36B H 0.6291 0.1676 -0.0470 0.077 Uiso 1 1 calc R . . H36C H 0.6790 0.2369 -0.0614 0.077 Uiso 1 1 calc R . . C37 C 0.0879(4) 0.1826(2) -0.0204(2) 0.0307(12) Uani 1 1 d . . . C38 C 0.1927(4) 0.1679(2) -0.0478(2) 0.0304(11) Uani 1 1 d . . . C39 C 0.2442(4) 0.1072(2) -0.0200(2) 0.0293(11) Uani 1 1 d . . . C40 C 0.1699(4) 0.0843(2) 0.0244(2) 0.0277(10) Uani 1 1 d . . . C41 C 0.0721(4) 0.1315(2) 0.0235(2) 0.0296(11) Uani 1 1 d . . . C42 C 0.0055(5) 0.2430(3) -0.0371(3) 0.0512(15) Uani 1 1 d . . . H42A H -0.0266 0.2462 -0.0857 0.077 Uiso 1 1 calc R . . H42B H 0.0550 0.2812 -0.0206 0.077 Uiso 1 1 calc R . . H42C H -0.0641 0.2399 -0.0155 0.077 Uiso 1 1 calc R . . C43 C 0.2318(5) 0.2064(3) -0.1033(2) 0.0473(15) Uani 1 1 d . . . H43A H 0.1750 0.1968 -0.1466 0.071 Uiso 1 1 calc R . . H43B H 0.3167 0.1946 -0.1048 0.071 Uiso 1 1 calc R . . H43C H 0.2286 0.2524 -0.0939 0.071 Uiso 1 1 calc R . . C44 C 0.3509(5) 0.0705(3) -0.0397(3) 0.0533(16) Uani 1 1 d . . . H44A H 0.3173 0.0449 -0.0799 0.080 Uiso 1 1 calc R . . H44B H 0.3911 0.0420 -0.0030 0.080 Uiso 1 1 calc R . . H44C H 0.4119 0.1011 -0.0488 0.080 Uiso 1 1 calc R . . C45 C 0.1855(5) 0.0198(2) 0.0620(3) 0.0473(14) Uani 1 1 d . . . H45A H 0.1220 -0.0104 0.0386 0.071 Uiso 1 1 calc R . . H45B H 0.1763 0.0264 0.1077 0.071 Uiso 1 1 calc R . . H45C H 0.2682 0.0023 0.0635 0.071 Uiso 1 1 calc R . . C46 C -0.0366(4) 0.1255(3) 0.0584(3) 0.0460(14) Uani 1 1 d . . . H46A H -0.0397 0.1639 0.0854 0.069 Uiso 1 1 calc R . . H46B H -0.0237 0.0876 0.0875 0.069 Uiso 1 1 calc R . . H46C H -0.1151 0.1211 0.0245 0.069 Uiso 1 1 calc R . . C47 C 0.5220(7) 0.0784(3) 0.1648(4) 0.092(3) Uani 1 1 d . . . H47A H 0.5373 0.0670 0.1207 0.110 Uiso 1 1 calc R . . H47B H 0.4618 0.0476 0.1757 0.110 Uiso 1 1 calc R . . C48 C 0.6447(7) 0.0782(4) 0.2197(4) 0.113(3) Uani 1 1 d . . . H48A H 0.6582 0.0360 0.2423 0.136 Uiso 1 1 calc R . . H48B H 0.7163 0.0876 0.2002 0.136 Uiso 1 1 calc R . . C49 C 0.6296(6) 0.1288(4) 0.2670(4) 0.082(2) Uani 1 1 d . . . H49A H 0.7112 0.1452 0.2924 0.098 Uiso 1 1 calc R . . H49B H 0.5823 0.1130 0.2990 0.098 Uiso 1 1 calc R . . C50 C 0.5576(5) 0.1802(3) 0.2214(3) 0.0541(17) Uani 1 1 d . . . H50A H 0.5072 0.2061 0.2455 0.065 Uiso 1 1 calc R . . H50B H 0.6149 0.2090 0.2051 0.065 Uiso 1 1 calc R . . N1 N 0.1859(3) 0.25297(18) 0.15129(17) 0.0230(8) Uani 1 1 d . . . N2 N 0.3492(3) 0.29063(18) 0.05739(17) 0.0231(8) Uani 1 1 d . . . Sm1 Sm 0.288355(19) 0.192582(11) 0.086670(11) 0.02223(9) Uani 1 1 d . . . O1 O 0.4753(3) 0.14446(17) 0.16421(17) 0.0427(9) 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 C1 0.019(2) 0.019(2) 0.020(2) -0.0007(19) 0.0030(18) 0.0009(18) C2 0.025(2) 0.022(2) 0.021(2) 0.0012(19) 0.0051(19) 0.0036(19) C3 0.027(2) 0.022(2) 0.026(2) 0.003(2) 0.006(2) 0.004(2) C4 0.041(3) 0.030(3) 0.023(2) -0.001(2) 0.012(2) 0.010(2) C5 0.031(2) 0.026(3) 0.026(2) -0.005(2) -0.004(2) 0.006(2) C6 0.025(2) 0.024(3) 0.021(2) 0.001(2) 0.0025(19) 0.007(2) C7 0.021(2) 0.020(2) 0.023(2) -0.0005(19) 0.0023(18) 0.0043(19) C8 0.020(2) 0.028(3) 0.042(3) -0.006(2) -0.003(2) -0.003(2) C9 0.025(2) 0.026(3) 0.044(3) -0.005(2) 0.011(2) -0.006(2) C10 0.026(2) 0.030(3) 0.030(2) -0.004(2) 0.008(2) -0.001(2) C11 0.023(2) 0.020(2) 0.026(2) 0.002(2) 0.0064(19) 0.0042(19) C12 0.018(2) 0.020(2) 0.020(2) -0.0015(19) 0.0019(17) 0.0003(18) C13 0.025(2) 0.028(3) 0.026(2) -0.004(2) 0.004(2) -0.006(2) C14 0.033(2) 0.035(3) 0.023(2) -0.001(2) 0.013(2) -0.009(2) C15 0.043(3) 0.047(3) 0.029(3) -0.005(3) 0.017(2) -0.016(3) C16 0.036(3) 0.068(4) 0.038(3) -0.010(3) 0.020(2) -0.004(3) C17 0.029(3) 0.047(3) 0.040(3) -0.007(3) 0.012(2) 0.003(2) C18 0.027(2) 0.035(3) 0.032(3) -0.006(2) 0.008(2) -0.004(2) C19 0.062(3) 0.024(3) 0.031(3) 0.001(2) 0.025(2) -0.004(3) C20 0.046(3) 0.045(4) 0.074(4) 0.002(3) 0.007(3) 0.006(3) C21 0.087(4) 0.038(3) 0.045(3) 0.004(3) 0.027(3) -0.017(3) C22 0.030(3) 0.033(3) 0.051(3) 0.000(3) 0.014(2) 0.007(2) C23 0.048(3) 0.040(4) 0.067(4) -0.005(3) -0.002(3) 0.004(3) C24 0.045(3) 0.040(3) 0.057(3) 0.000(3) 0.013(3) 0.004(3) C25 0.028(2) 0.027(3) 0.019(2) 0.000(2) 0.0035(19) -0.011(2) C26 0.046(3) 0.028(3) 0.022(2) 0.000(2) 0.009(2) -0.005(2) C27 0.066(4) 0.029(3) 0.041(3) 0.007(3) 0.015(3) -0.009(3) C28 0.080(4) 0.043(4) 0.045(3) 0.004(3) 0.035(3) -0.023(3) C29 0.055(3) 0.053(4) 0.036(3) -0.006(3) 0.024(3) -0.019(3) C30 0.036(3) 0.041(3) 0.023(2) -0.007(2) 0.009(2) -0.011(2) C31 0.043(3) 0.025(3) 0.040(3) 0.008(2) 0.008(2) 0.005(2) C32 0.060(3) 0.037(3) 0.049(3) 0.000(3) 0.008(3) 0.015(3) C33 0.053(3) 0.043(3) 0.044(3) 0.008(3) -0.004(3) 0.005(3) C34 0.030(2) 0.045(3) 0.040(3) -0.008(3) 0.015(2) -0.006(2) C35 0.046(3) 0.058(4) 0.049(3) 0.000(3) 0.009(3) 0.000(3) C36 0.036(3) 0.073(4) 0.050(3) -0.008(3) 0.019(3) 0.007(3) C37 0.029(2) 0.030(3) 0.028(3) -0.003(2) -0.004(2) -0.003(2) C38 0.034(3) 0.032(3) 0.023(2) -0.004(2) 0.003(2) -0.010(2) C39 0.034(2) 0.033(3) 0.022(2) -0.008(2) 0.007(2) -0.001(2) C40 0.037(2) 0.018(2) 0.025(2) -0.001(2) 0.001(2) -0.001(2) C41 0.029(2) 0.035(3) 0.026(2) -0.007(2) 0.007(2) -0.008(2) C42 0.045(3) 0.036(3) 0.060(4) -0.009(3) -0.013(3) 0.004(3) C43 0.058(3) 0.053(4) 0.027(3) 0.005(3) 0.002(2) -0.024(3) C44 0.047(3) 0.062(4) 0.053(3) -0.021(3) 0.016(3) 0.006(3) C45 0.069(4) 0.030(3) 0.039(3) 0.002(3) 0.005(3) -0.012(3) C46 0.034(3) 0.062(4) 0.043(3) -0.014(3) 0.011(2) -0.015(3) C47 0.109(6) 0.049(4) 0.097(5) -0.009(4) -0.015(5) 0.044(4) C48 0.092(6) 0.115(8) 0.117(7) 0.031(6) -0.006(5) 0.070(6) C49 0.060(4) 0.111(7) 0.066(5) 0.037(5) -0.001(4) 0.017(4) C50 0.048(3) 0.060(4) 0.047(3) -0.002(3) -0.002(3) 0.001(3) N1 0.0228(18) 0.025(2) 0.0227(19) -0.0038(17) 0.0088(15) -0.0067(17) N2 0.0240(19) 0.026(2) 0.0191(18) 0.0002(16) 0.0052(15) -0.0020(16) Sm1 0.02406(13) 0.02045(14) 0.02198(13) -0.00056(11) 0.00510(9) 0.00007(11) O1 0.0394(19) 0.037(2) 0.045(2) 0.0040(18) -0.0022(17) 0.0147(17) _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 C1 N1 1.387(5) . ? C1 C12 1.414(6) . ? C1 C2 1.478(6) . ? C1 Sm1 2.707(4) . ? C2 C3 1.368(6) . ? C2 C7 1.412(6) . ? C3 C4 1.418(6) . ? C3 H3 0.9300 . ? C4 C5 1.376(6) . ? C4 H4 0.9300 . ? C5 C6 1.414(6) . ? C5 H5 0.9300 . ? C6 C7 1.391(6) . ? C6 C8 1.426(6) . ? C7 C11 1.418(6) . ? C8 C9 1.364(6) . ? C8 H8 0.9300 . ? C9 C10 1.430(6) . ? C9 H9 0.9300 . ? C10 C11 1.381(6) . ? C10 H10 0.9300 . ? C11 C12 1.479(6) . ? C12 N2 1.405(5) . ? C12 Sm1 2.692(4) . ? C13 C18 1.409(6) . ? C13 C14 1.420(6) . ? C13 N1 1.420(5) . ? C14 C15 1.400(6) . ? C14 C19 1.508(7) . ? C15 C16 1.379(7) . ? C15 H15 0.9300 . ? C16 C17 1.375(7) . ? C16 H16 0.9300 . ? C17 C18 1.393(6) . ? C17 H17 0.9300 . ? C18 C22 1.524(7) . ? C19 C21 1.530(7) . ? C19 C20 1.536(7) . ? C19 H19 0.9800 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.520(7) . ? C22 C24 1.541(6) . ? C22 H22 0.9800 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 C26 1.407(6) . ? C25 N2 1.414(5) . ? C25 C30 1.416(6) . ? C26 C27 1.385(6) . ? C26 C31 1.521(7) . ? C27 C28 1.377(7) . ? C27 H27 0.9300 . ? C28 C29 1.368(8) . ? C28 H28 0.9300 . ? C29 C30 1.400(7) . ? C29 H29 0.9300 . ? C30 C34 1.510(7) . ? C31 C32 1.526(7) . ? C31 C33 1.545(6) . ? C31 H31 0.9800 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.526(7) . ? C34 C36 1.540(7) . ? C34 H34 0.9800 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C41 1.404(6) . ? C37 C38 1.411(7) . ? C37 C42 1.513(7) . ? C37 Sm1 2.680(4) . ? C38 C39 1.419(7) . ? C38 C43 1.510(7) . ? C38 Sm1 2.706(4) . ? C39 C40 1.419(6) . ? C39 C44 1.511(6) . ? C39 Sm1 2.719(4) . ? C40 C41 1.431(6) . ? C40 C45 1.510(6) . ? C40 Sm1 2.710(4) . ? C41 C46 1.517(6) . ? C41 Sm1 2.694(4) . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 O1 1.441(7) . ? C47 C48 1.514(9) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C49 1.443(10) . ? C48 H48A 0.9700 . ? C48 H48B 0.9700 . ? C49 C50 1.488(8) . ? C49 H49A 0.9700 . ? C49 H49B 0.9700 . ? C50 O1 1.472(6) . ? C50 H50A 0.9700 . ? C50 H50B 0.9700 . ? N1 Sm1 2.269(3) . ? N2 Sm1 2.232(4) . ? Sm1 O1 2.451(3) . ? 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 N1 C1 C12 124.2(4) . . ? N1 C1 C2 127.6(4) . . ? C12 C1 C2 108.0(3) . . ? N1 C1 Sm1 56.8(2) . . ? C12 C1 Sm1 74.2(2) . . ? C2 C1 Sm1 147.8(3) . . ? C3 C2 C7 117.7(4) . . ? C3 C2 C1 135.6(4) . . ? C7 C2 C1 106.5(4) . . ? C2 C3 C4 119.5(4) . . ? C2 C3 H3 120.2 . . ? C4 C3 H3 120.2 . . ? C5 C4 C3 121.6(4) . . ? C5 C4 H4 119.2 . . ? C3 C4 H4 119.2 . . ? C4 C5 C6 120.5(4) . . ? C4 C5 H5 119.7 . . ? C6 C5 H5 119.7 . . ? C7 C6 C5 116.0(4) . . ? C7 C6 C8 116.1(4) . . ? C5 C6 C8 127.9(4) . . ? C6 C7 C2 124.6(4) . . ? C6 C7 C11 124.3(4) . . ? C2 C7 C11 111.1(4) . . ? C9 C8 C6 120.5(4) . . ? C9 C8 H8 119.8 . . ? C6 C8 H8 119.8 . . ? C8 C9 C10 122.5(4) . . ? C8 C9 H9 118.7 . . ? C10 C9 H9 118.7 . . ? C11 C10 C9 118.4(4) . . ? C11 C10 H10 120.8 . . ? C9 C10 H10 120.8 . . ? C10 C11 C7 118.2(4) . . ? C10 C11 C12 135.6(4) . . ? C7 C11 C12 106.1(4) . . ? N2 C12 C1 124.4(4) . . ? N2 C12 C11 127.1(4) . . ? C1 C12 C11 108.3(3) . . ? N2 C12 Sm1 55.9(2) . . ? C1 C12 Sm1 75.4(2) . . ? C11 C12 Sm1 147.5(3) . . ? C18 C13 C14 119.6(4) . . ? C18 C13 N1 121.9(4) . . ? C14 C13 N1 118.4(4) . . ? C15 C14 C13 118.5(5) . . ? C15 C14 C19 119.8(4) . . ? C13 C14 C19 121.6(4) . . ? C16 C15 C14 121.4(5) . . ? C16 C15 H15 119.3 . . ? C14 C15 H15 119.3 . . ? C17 C16 C15 119.7(5) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 121.5(5) . . ? C16 C17 H17 119.3 . . ? C18 C17 H17 119.3 . . ? C17 C18 C13 119.2(5) . . ? C17 C18 C22 118.6(4) . . ? C13 C18 C22 122.2(4) . . ? C14 C19 C21 115.3(4) . . ? C14 C19 C20 110.4(4) . . ? C21 C19 C20 107.6(4) . . ? C14 C19 H19 107.7 . . ? C21 C19 H19 107.7 . . ? C20 C19 H19 107.7 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C18 112.7(4) . . ? C23 C22 C24 109.5(4) . . ? C18 C22 C24 111.3(4) . . ? C23 C22 H22 107.7 . . ? C18 C22 H22 107.7 . . ? C24 C22 H22 107.7 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C26 C25 N2 120.4(4) . . ? C26 C25 C30 119.9(4) . . ? N2 C25 C30 119.7(4) . . ? C27 C26 C25 119.4(5) . . ? C27 C26 C31 118.9(5) . . ? C25 C26 C31 121.6(4) . . ? C28 C27 C26 120.9(5) . . ? C28 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C29 C28 C27 119.8(5) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 122.1(5) . . ? C28 C29 H29 119.0 . . ? C30 C29 H29 119.0 . . ? C29 C30 C25 117.6(5) . . ? C29 C30 C34 121.8(5) . . ? C25 C30 C34 120.7(4) . . ? C26 C31 C32 112.6(4) . . ? C26 C31 C33 111.1(4) . . ? C32 C31 C33 110.5(4) . . ? C26 C31 H31 107.4 . . ? C32 C31 H31 107.4 . . ? C33 C31 H31 107.4 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C30 C34 C35 111.6(4) . . ? C30 C34 C36 113.7(4) . . ? C35 C34 C36 110.0(4) . . ? C30 C34 H34 107.1 . . ? C35 C34 H34 107.1 . . ? C36 C34 H34 107.1 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C41 C37 C38 108.6(4) . . ? C41 C37 C42 126.2(5) . . ? C38 C37 C42 125.2(5) . . ? C41 C37 Sm1 75.4(2) . . ? C38 C37 Sm1 75.8(2) . . ? C42 C37 Sm1 116.1(3) . . ? C37 C38 C39 108.1(4) . . ? C37 C38 C43 125.1(5) . . ? C39 C38 C43 126.4(5) . . ? C37 C38 Sm1 73.8(3) . . ? C39 C38 Sm1 75.4(2) . . ? C43 C38 Sm1 122.5(3) . . ? C38 C39 C40 107.9(4) . . ? C38 C39 C44 125.8(5) . . ? C40 C39 C44 126.1(5) . . ? C38 C39 Sm1 74.3(3) . . ? C40 C39 Sm1 74.5(2) . . ? C44 C39 Sm1 121.7(3) . . ? C39 C40 C41 107.6(4) . . ? C39 C40 C45 126.3(4) . . ? C41 C40 C45 126.1(4) . . ? C39 C40 Sm1 75.2(2) . . ? C41 C40 Sm1 74.0(2) . . ? C45 C40 Sm1 119.7(3) . . ? C37 C41 C40 107.9(4) . . ? C37 C41 C46 125.3(5) . . ? C40 C41 C46 126.6(5) . . ? C37 C41 Sm1 74.3(2) . . ? C40 C41 Sm1 75.3(2) . . ? C46 C41 Sm1 120.3(3) . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C38 C43 H43A 109.5 . . ? C38 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C38 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C41 C46 H46A 109.5 . . ? C41 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C41 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? O1 C47 C48 104.8(6) . . ? O1 C47 H47A 110.8 . . ? C48 C47 H47A 110.8 . . ? O1 C47 H47B 110.8 . . ? C48 C47 H47B 110.8 . . ? H47A C47 H47B 108.9 . . ? C49 C48 C47 105.2(6) . . ? C49 C48 H48A 110.7 . . ? C47 C48 H48A 110.7 . . ? C49 C48 H48B 110.7 . . ? C47 C48 H48B 110.7 . . ? H48A C48 H48B 108.8 . . ? C48 C49 C50 102.9(6) . . ? C48 C49 H49A 111.2 . . ? C50 C49 H49A 111.2 . . ? C48 C49 H49B 111.2 . . ? C50 C49 H49B 111.2 . . ? H49A C49 H49B 109.1 . . ? O1 C50 C49 105.4(5) . . ? O1 C50 H50A 110.7 . . ? C49 C50 H50A 110.7 . . ? O1 C50 H50B 110.7 . . ? C49 C50 H50B 110.7 . . ? H50A C50 H50B 108.8 . . ? C1 N1 C13 119.5(3) . . ? C1 N1 Sm1 92.4(2) . . ? C13 N1 Sm1 145.9(3) . . ? C12 N2 C25 116.8(3) . . ? C12 N2 Sm1 92.6(2) . . ? C25 N2 Sm1 149.7(3) . . ? N2 Sm1 N1 83.15(12) . . ? N2 Sm1 O1 106.02(12) . . ? N1 Sm1 O1 107.27(12) . . ? N2 Sm1 C37 95.16(13) . . ? N1 Sm1 C37 95.07(14) . . ? O1 Sm1 C37 150.63(13) . . ? N2 Sm1 C12 31.43(12) . . ? N1 Sm1 C12 59.13(12) . . ? O1 Sm1 C12 93.03(12) . . ? C37 Sm1 C12 115.07(13) . . ? N2 Sm1 C41 124.75(13) . . ? N1 Sm1 C41 91.82(13) . . ? O1 Sm1 C41 127.63(14) . . ? C37 Sm1 C41 30.30(14) . . ? C12 Sm1 C41 137.00(13) . . ? N2 Sm1 C38 88.24(14) . . ? N1 Sm1 C38 123.55(13) . . ? O1 Sm1 C38 128.61(14) . . ? C37 Sm1 C38 30.37(14) . . ? C12 Sm1 C38 117.91(14) . . ? C41 Sm1 C38 50.10(14) . . ? N2 Sm1 C1 59.71(13) . . ? N1 Sm1 C1 30.80(11) . . ? O1 Sm1 C1 93.63(12) . . ? C37 Sm1 C1 114.81(13) . . ? C12 Sm1 C1 30.35(12) . . ? C41 Sm1 C1 121.04(13) . . ? C38 Sm1 C1 134.02(14) . . ? N2 Sm1 C40 138.35(13) . . ? N1 Sm1 C40 117.78(13) . . ? O1 Sm1 C40 101.35(12) . . ? C37 Sm1 C40 50.32(13) . . ? C12 Sm1 C40 165.39(12) . . ? C41 Sm1 C40 30.70(13) . . ? C38 Sm1 C40 50.12(14) . . ? C1 Sm1 C40 148.57(13) . . ? N2 Sm1 C39 111.94(14) . . ? N1 Sm1 C39 141.67(12) . . ? O1 Sm1 C39 102.06(13) . . ? C37 Sm1 C39 50.19(14) . . ? C12 Sm1 C39 143.37(13) . . ? C41 Sm1 C39 50.27(13) . . ? C38 Sm1 C39 30.32(14) . . ? C1 Sm1 C39 163.99(13) . . ? C40 Sm1 C39 30.31(13) . . ? C47 O1 C50 108.2(4) . . ? C47 O1 Sm1 128.1(3) . . ? C50 O1 Sm1 123.7(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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 -8.6(8) . . . . ? C12 C1 C2 C3 176.8(5) . . . . ? Sm1 C1 C2 C3 -94.4(7) . . . . ? N1 C1 C2 C7 175.4(4) . . . . ? C12 C1 C2 C7 0.8(5) . . . . ? Sm1 C1 C2 C7 89.6(6) . . . . ? C7 C2 C3 C4 0.4(6) . . . . ? C1 C2 C3 C4 -175.2(5) . . . . ? C2 C3 C4 C5 -1.6(7) . . . . ? C3 C4 C5 C6 2.2(7) . . . . ? C4 C5 C6 C7 -1.5(6) . . . . ? C4 C5 C6 C8 178.7(4) . . . . ? C5 C6 C7 C2 0.3(6) . . . . ? C8 C6 C7 C2 -179.9(4) . . . . ? C5 C6 C7 C11 178.5(4) . . . . ? C8 C6 C7 C11 -1.7(6) . . . . ? C3 C2 C7 C6 0.2(6) . . . . ? C1 C2 C7 C6 177.1(4) . . . . ? C3 C2 C7 C11 -178.2(4) . . . . ? C1 C2 C7 C11 -1.4(5) . . . . ? C7 C6 C8 C9 1.9(6) . . . . ? C5 C6 C8 C9 -178.3(4) . . . . ? C6 C8 C9 C10 -0.9(7) . . . . ? C8 C9 C10 C11 -0.6(7) . . . . ? C9 C10 C11 C7 0.8(6) . . . . ? C9 C10 C11 C12 177.2(5) . . . . ? C6 C7 C11 C10 0.3(6) . . . . ? C2 C7 C11 C10 178.7(4) . . . . ? C6 C7 C11 C12 -177.0(4) . . . . ? C2 C7 C11 C12 1.4(5) . . . . ? N1 C1 C12 N2 -0.1(6) . . . . ? C2 C1 C12 N2 174.8(4) . . . . ? Sm1 C1 C12 N2 28.4(4) . . . . ? N1 C1 C12 C11 -174.8(4) . . . . ? C2 C1 C12 C11 0.1(5) . . . . ? Sm1 C1 C12 C11 -146.3(3) . . . . ? N1 C1 C12 Sm1 -28.5(4) . . . . ? C2 C1 C12 Sm1 146.4(3) . . . . ? C10 C11 C12 N2 7.9(8) . . . . ? C7 C11 C12 N2 -175.4(4) . . . . ? C10 C11 C12 C1 -177.5(5) . . . . ? C7 C11 C12 C1 -0.9(5) . . . . ? C10 C11 C12 Sm1 91.1(7) . . . . ? C7 C11 C12 Sm1 -92.3(6) . . . . ? C18 C13 C14 C15 0.9(6) . . . . ? N1 C13 C14 C15 -176.5(4) . . . . ? C18 C13 C14 C19 -175.8(4) . . . . ? N1 C13 C14 C19 6.8(6) . . . . ? C13 C14 C15 C16 -1.8(7) . . . . ? C19 C14 C15 C16 175.0(4) . . . . ? C14 C15 C16 C17 1.6(7) . . . . ? C15 C16 C17 C18 -0.5(7) . . . . ? C16 C17 C18 C13 -0.3(7) . . . . ? C16 C17 C18 C22 -179.9(4) . . . . ? C14 C13 C18 C17 0.1(6) . . . . ? N1 C13 C18 C17 177.4(4) . . . . ? C14 C13 C18 C22 179.7(4) . . . . ? N1 C13 C18 C22 -3.0(6) . . . . ? C15 C14 C19 C21 28.8(6) . . . . ? C13 C14 C19 C21 -154.5(4) . . . . ? C15 C14 C19 C20 -93.4(5) . . . . ? C13 C14 C19 C20 83.3(5) . . . . ? C17 C18 C22 C23 55.5(6) . . . . ? C13 C18 C22 C23 -124.2(5) . . . . ? C17 C18 C22 C24 -68.0(6) . . . . ? C13 C18 C22 C24 112.4(5) . . . . ? N2 C25 C26 C27 174.9(4) . . . . ? C30 C25 C26 C27 -6.7(6) . . . . ? N2 C25 C26 C31 -7.3(6) . . . . ? C30 C25 C26 C31 171.1(4) . . . . ? C25 C26 C27 C28 3.0(7) . . . . ? C31 C26 C27 C28 -174.8(5) . . . . ? C26 C27 C28 C29 1.3(8) . . . . ? C27 C28 C29 C30 -2.1(8) . . . . ? C28 C29 C30 C25 -1.5(7) . . . . ? C28 C29 C30 C34 -179.9(5) . . . . ? C26 C25 C30 C29 5.8(6) . . . . ? N2 C25 C30 C29 -175.8(4) . . . . ? C26 C25 C30 C34 -175.7(4) . . . . ? N2 C25 C30 C34 2.7(6) . . . . ? C27 C26 C31 C32 -66.4(6) . . . . ? C25 C26 C31 C32 115.8(5) . . . . ? C27 C26 C31 C33 58.2(6) . . . . ? C25 C26 C31 C33 -119.5(5) . . . . ? C29 C30 C34 C35 95.7(5) . . . . ? C25 C30 C34 C35 -82.6(5) . . . . ? C29 C30 C34 C36 -29.3(6) . . . . ? C25 C30 C34 C36 152.3(4) . . . . ? C41 C37 C38 C39 -0.8(5) . . . . ? C42 C37 C38 C39 -179.6(4) . . . . ? Sm1 C37 C38 C39 68.2(3) . . . . ? C41 C37 C38 C43 172.4(4) . . . . ? C42 C37 C38 C43 -6.4(7) . . . . ? Sm1 C37 C38 C43 -118.6(4) . . . . ? C41 C37 C38 Sm1 -69.0(3) . . . . ? C42 C37 C38 Sm1 112.2(4) . . . . ? C37 C38 C39 C40 0.4(5) . . . . ? C43 C38 C39 C40 -172.7(4) . . . . ? Sm1 C38 C39 C40 67.5(3) . . . . ? C37 C38 C39 C44 174.8(4) . . . . ? C43 C38 C39 C44 1.7(7) . . . . ? Sm1 C38 C39 C44 -118.1(4) . . . . ? C37 C38 C39 Sm1 -67.1(3) . . . . ? C43 C38 C39 Sm1 119.8(4) . . . . ? C38 C39 C40 C41 0.1(5) . . . . ? C44 C39 C40 C41 -174.2(4) . . . . ? Sm1 C39 C40 C41 67.5(3) . . . . ? C38 C39 C40 C45 176.3(4) . . . . ? C44 C39 C40 C45 1.9(7) . . . . ? Sm1 C39 C40 C45 -116.3(4) . . . . ? C38 C39 C40 Sm1 -67.4(3) . . . . ? C44 C39 C40 Sm1 118.2(4) . . . . ? C38 C37 C41 C40 0.9(5) . . . . ? C42 C37 C41 C40 179.7(4) . . . . ? Sm1 C37 C41 C40 -68.4(3) . . . . ? C38 C37 C41 C46 -174.5(4) . . . . ? C42 C37 C41 C46 4.4(7) . . . . ? Sm1 C37 C41 C46 116.3(4) . . . . ? C38 C37 C41 Sm1 69.3(3) . . . . ? C42 C37 C41 Sm1 -111.9(4) . . . . ? C39 C40 C41 C37 -0.6(5) . . . . ? C45 C40 C41 C37 -176.8(4) . . . . ? Sm1 C40 C41 C37 67.7(3) . . . . ? C39 C40 C41 C46 174.6(4) . . . . ? C45 C40 C41 C46 -1.6(7) . . . . ? Sm1 C40 C41 C46 -117.0(4) . . . . ? C39 C40 C41 Sm1 -68.3(3) . . . . ? C45 C40 C41 Sm1 115.5(4) . . . . ? O1 C47 C48 C49 27.4(9) . . . . ? C47 C48 C49 C50 -36.9(9) . . . . ? C48 C49 C50 O1 32.9(7) . . . . ? C12 C1 N1 C13 -159.5(4) . . . . ? C2 C1 N1 C13 26.6(6) . . . . ? Sm1 C1 N1 C13 167.2(4) . . . . ? C12 C1 N1 Sm1 33.3(4) . . . . ? C2 C1 N1 Sm1 -140.6(4) . . . . ? C18 C13 N1 C1 63.1(5) . . . . ? C14 C13 N1 C1 -119.6(4) . . . . ? C18 C13 N1 Sm1 -140.1(4) . . . . ? C14 C13 N1 Sm1 37.2(7) . . . . ? C1 C12 N2 C25 153.7(4) . . . . ? C11 C12 N2 C25 -32.6(6) . . . . ? Sm1 C12 N2 C25 -172.5(4) . . . . ? C1 C12 N2 Sm1 -33.8(4) . . . . ? C11 C12 N2 Sm1 140.0(4) . . . . ? C26 C25 N2 C12 -63.4(5) . . . . ? C30 C25 N2 C12 118.2(4) . . . . ? C26 C25 N2 Sm1 131.6(5) . . . . ? C30 C25 N2 Sm1 -46.8(7) . . . . ? C12 N2 Sm1 N1 37.4(2) . . . . ? C25 N2 Sm1 N1 -155.9(5) . . . . ? C12 N2 Sm1 O1 -68.6(2) . . . . ? C25 N2 Sm1 O1 98.0(5) . . . . ? C12 N2 Sm1 C37 131.9(2) . . . . ? C25 N2 Sm1 C37 -61.4(5) . . . . ? C25 N2 Sm1 C12 166.7(7) . . . . ? C12 N2 Sm1 C41 124.9(2) . . . . ? C25 N2 Sm1 C41 -68.5(6) . . . . ? C12 N2 Sm1 C38 161.5(2) . . . . ? C25 N2 Sm1 C38 -31.8(5) . . . . ? C12 N2 Sm1 C1 16.1(2) . . . . ? C25 N2 Sm1 C1 -177.2(6) . . . . ? C12 N2 Sm1 C40 162.3(2) . . . . ? C25 N2 Sm1 C40 -31.1(6) . . . . ? C12 N2 Sm1 C39 -179.1(2) . . . . ? C25 N2 Sm1 C39 -12.5(6) . . . . ? C1 N1 Sm1 N2 -37.8(2) . . . . ? C13 N1 Sm1 N2 162.3(5) . . . . ? C1 N1 Sm1 O1 66.9(2) . . . . ? C13 N1 Sm1 O1 -93.0(5) . . . . ? C1 N1 Sm1 C37 -132.4(2) . . . . ? C13 N1 Sm1 C37 67.7(5) . . . . ? C1 N1 Sm1 C12 -16.1(2) . . . . ? C13 N1 Sm1 C12 -176.0(5) . . . . ? C1 N1 Sm1 C41 -162.6(2) . . . . ? C13 N1 Sm1 C41 37.5(5) . . . . ? C1 N1 Sm1 C38 -121.1(2) . . . . ? C13 N1 Sm1 C38 79.0(5) . . . . ? C13 N1 Sm1 C1 -159.9(6) . . . . ? C1 N1 Sm1 C40 -179.7(2) . . . . ? C13 N1 Sm1 C40 20.4(5) . . . . ? C1 N1 Sm1 C39 -154.8(2) . . . . ? C13 N1 Sm1 C39 45.3(6) . . . . ? C41 C37 Sm1 N2 -168.5(3) . . . . ? C38 C37 Sm1 N2 77.6(3) . . . . ? C42 C37 Sm1 N2 -45.0(4) . . . . ? C41 C37 Sm1 N1 -84.9(3) . . . . ? C38 C37 Sm1 N1 161.1(3) . . . . ? C42 C37 Sm1 N1 38.6(4) . . . . ? C41 C37 Sm1 O1 55.0(4) . . . . ? C38 C37 Sm1 O1 -58.9(4) . . . . ? C42 C37 Sm1 O1 178.5(3) . . . . ? C41 C37 Sm1 C12 -143.1(3) . . . . ? C38 C37 Sm1 C12 102.9(3) . . . . ? C42 C37 Sm1 C12 -19.6(4) . . . . ? C38 C37 Sm1 C41 -113.9(4) . . . . ? C42 C37 Sm1 C41 123.5(5) . . . . ? C41 C37 Sm1 C38 113.9(4) . . . . ? C42 C37 Sm1 C38 -122.5(5) . . . . ? C41 C37 Sm1 C1 -109.6(3) . . . . ? C38 C37 Sm1 C1 136.5(3) . . . . ? C42 C37 Sm1 C1 14.0(4) . . . . ? C41 C37 Sm1 C40 37.4(3) . . . . ? C38 C37 Sm1 C40 -76.6(3) . . . . ? C42 C37 Sm1 C40 160.9(5) . . . . ? C41 C37 Sm1 C39 77.1(3) . . . . ? C38 C37 Sm1 C39 -36.8(3) . . . . ? C42 C37 Sm1 C39 -159.4(5) . . . . ? C1 C12 Sm1 N2 151.7(4) . . . . ? C11 C12 Sm1 N2 -107.1(6) . . . . ? N2 C12 Sm1 N1 -135.3(3) . . . . ? C1 C12 Sm1 N1 16.3(2) . . . . ? C11 C12 Sm1 N1 117.5(6) . . . . ? N2 C12 Sm1 O1 116.3(2) . . . . ? C1 C12 Sm1 O1 -92.0(2) . . . . ? C11 C12 Sm1 O1 9.2(6) . . . . ? N2 C12 Sm1 C37 -54.9(3) . . . . ? C1 C12 Sm1 C37 96.8(2) . . . . ? C11 C12 Sm1 C37 -162.0(5) . . . . ? N2 C12 Sm1 C41 -81.3(3) . . . . ? C1 C12 Sm1 C41 70.4(3) . . . . ? C11 C12 Sm1 C41 171.6(5) . . . . ? N2 C12 Sm1 C38 -21.0(3) . . . . ? C1 C12 Sm1 C38 130.7(2) . . . . ? C11 C12 Sm1 C38 -128.1(5) . . . . ? N2 C12 Sm1 C1 -151.7(4) . . . . ? C11 C12 Sm1 C1 101.2(6) . . . . ? N2 C12 Sm1 C40 -53.4(6) . . . . ? C1 C12 Sm1 C40 98.3(5) . . . . ? C11 C12 Sm1 C40 -160.5(5) . . . . ? N2 C12 Sm1 C39 1.4(3) . . . . ? C1 C12 Sm1 C39 153.0(2) . . . . ? C11 C12 Sm1 C39 -105.8(5) . . . . ? C37 C41 Sm1 N2 14.0(3) . . . . ? C40 C41 Sm1 N2 127.8(3) . . . . ? C46 C41 Sm1 N2 -108.1(4) . . . . ? C37 C41 Sm1 N1 96.9(3) . . . . ? C40 C41 Sm1 N1 -149.3(3) . . . . ? C46 C41 Sm1 N1 -25.2(4) . . . . ? C37 C41 Sm1 O1 -149.5(3) . . . . ? C40 C41 Sm1 O1 -35.7(3) . . . . ? C46 C41 Sm1 O1 88.4(4) . . . . ? C40 C41 Sm1 C37 113.8(4) . . . . ? C46 C41 Sm1 C37 -122.1(5) . . . . ? C37 C41 Sm1 C12 52.9(3) . . . . ? C40 C41 Sm1 C12 166.7(2) . . . . ? C46 C41 Sm1 C12 -69.2(4) . . . . ? C37 C41 Sm1 C38 -37.0(3) . . . . ? C40 C41 Sm1 C38 76.8(3) . . . . ? C46 C41 Sm1 C38 -159.1(5) . . . . ? C37 C41 Sm1 C1 86.6(3) . . . . ? C40 C41 Sm1 C1 -159.6(2) . . . . ? C46 C41 Sm1 C1 -35.5(4) . . . . ? C37 C41 Sm1 C40 -113.8(4) . . . . ? C46 C41 Sm1 C40 124.1(5) . . . . ? C37 C41 Sm1 C39 -76.8(3) . . . . ? C40 C41 Sm1 C39 37.0(2) . . . . ? C46 C41 Sm1 C39 161.1(5) . . . . ? C37 C38 Sm1 N2 -103.3(3) . . . . ? C39 C38 Sm1 N2 142.5(3) . . . . ? C43 C38 Sm1 N2 18.3(4) . . . . ? C37 C38 Sm1 N1 -22.8(3) . . . . ? C39 C38 Sm1 N1 -136.9(3) . . . . ? C43 C38 Sm1 N1 98.9(4) . . . . ? C37 C38 Sm1 O1 147.5(3) . . . . ? C39 C38 Sm1 O1 33.3(3) . . . . ? C43 C38 Sm1 O1 -90.8(5) . . . . ? C39 C38 Sm1 C37 -114.2(4) . . . . ? C43 C38 Sm1 C37 121.7(6) . . . . ? C37 C38 Sm1 C12 -92.5(3) . . . . ? C39 C38 Sm1 C12 153.3(2) . . . . ? C43 C38 Sm1 C12 29.1(5) . . . . ? C37 C38 Sm1 C41 36.9(3) . . . . ? C39 C38 Sm1 C41 -77.2(3) . . . . ? C43 C38 Sm1 C41 158.6(5) . . . . ? C37 C38 Sm1 C1 -60.3(3) . . . . ? C39 C38 Sm1 C1 -174.5(2) . . . . ? C43 C38 Sm1 C1 61.3(5) . . . . ? C37 C38 Sm1 C40 77.3(3) . . . . ? C39 C38 Sm1 C40 -36.9(2) . . . . ? C43 C38 Sm1 C40 -161.0(5) . . . . ? C37 C38 Sm1 C39 114.2(4) . . . . ? C43 C38 Sm1 C39 -124.1(6) . . . . ? N1 C1 Sm1 N2 135.2(3) . . . . ? C12 C1 Sm1 N2 -16.7(2) . . . . ? C2 C1 Sm1 N2 -115.5(6) . . . . ? C12 C1 Sm1 N1 -151.9(4) . . . . ? C2 C1 Sm1 N1 109.3(6) . . . . ? N1 C1 Sm1 O1 -118.3(2) . . . . ? C12 C1 Sm1 O1 89.8(2) . . . . ? C2 C1 Sm1 O1 -9.0(6) . . . . ? N1 C1 Sm1 C37 54.2(3) . . . . ? C12 C1 Sm1 C37 -97.7(2) . . . . ? C2 C1 Sm1 C37 163.4(5) . . . . ? N1 C1 Sm1 C12 151.9(4) . . . . ? C2 C1 Sm1 C12 -98.8(6) . . . . ? N1 C1 Sm1 C41 20.5(3) . . . . ? C12 C1 Sm1 C41 -131.4(2) . . . . ? C2 C1 Sm1 C41 129.7(5) . . . . ? N1 C1 Sm1 C38 83.1(3) . . . . ? C12 C1 Sm1 C38 -68.8(3) . . . . ? C2 C1 Sm1 C38 -167.6(5) . . . . ? N1 C1 Sm1 C40 0.5(4) . . . . ? C12 C1 Sm1 C40 -151.4(2) . . . . ? C2 C1 Sm1 C40 109.8(5) . . . . ? N1 C1 Sm1 C39 73.0(5) . . . . ? C12 C1 Sm1 C39 -78.8(5) . . . . ? C2 C1 Sm1 C39 -177.7(5) . . . . ? C39 C40 Sm1 N2 35.9(3) . . . . ? C41 C40 Sm1 N2 -77.7(3) . . . . ? C45 C40 Sm1 N2 159.6(3) . . . . ? C39 C40 Sm1 N1 148.9(2) . . . . ? C41 C40 Sm1 N1 35.3(3) . . . . ? C45 C40 Sm1 N1 -87.5(4) . . . . ? C39 C40 Sm1 O1 -94.5(3) . . . . ? C41 C40 Sm1 O1 151.9(3) . . . . ? C45 C40 Sm1 O1 29.1(4) . . . . ? C39 C40 Sm1 C37 76.7(3) . . . . ? C41 C40 Sm1 C37 -36.8(3) . . . . ? C45 C40 Sm1 C37 -159.6(5) . . . . ? C39 C40 Sm1 C12 75.0(6) . . . . ? C41 C40 Sm1 C12 -38.6(6) . . . . ? C45 C40 Sm1 C12 -161.4(4) . . . . ? C39 C40 Sm1 C41 113.6(4) . . . . ? C45 C40 Sm1 C41 -122.8(5) . . . . ? C39 C40 Sm1 C38 36.9(2) . . . . ? C41 C40 Sm1 C38 -76.7(3) . . . . ? C45 C40 Sm1 C38 160.5(5) . . . . ? C39 C40 Sm1 C1 148.6(3) . . . . ? C41 C40 Sm1 C1 35.0(4) . . . . ? C45 C40 Sm1 C1 -87.8(4) . . . . ? C41 C40 Sm1 C39 -113.6(4) . . . . ? C45 C40 Sm1 C39 123.6(5) . . . . ? C38 C39 Sm1 N2 -41.0(3) . . . . ? C40 C39 Sm1 N2 -155.1(2) . . . . ? C44 C39 Sm1 N2 81.7(4) . . . . ? C38 C39 Sm1 N1 66.6(4) . . . . ? C40 C39 Sm1 N1 -47.5(4) . . . . ? C44 C39 Sm1 N1 -170.7(4) . . . . ? C38 C39 Sm1 O1 -154.0(3) . . . . ? C40 C39 Sm1 O1 91.9(3) . . . . ? C44 C39 Sm1 O1 -31.3(4) . . . . ? C38 C39 Sm1 C37 36.9(3) . . . . ? C40 C39 Sm1 C37 -77.2(3) . . . . ? C44 C39 Sm1 C37 159.6(5) . . . . ? C38 C39 Sm1 C12 -41.8(4) . . . . ? C40 C39 Sm1 C12 -155.9(2) . . . . ? C44 C39 Sm1 C12 80.9(5) . . . . ? C38 C39 Sm1 C41 76.6(3) . . . . ? C40 C39 Sm1 C41 -37.5(2) . . . . ? C44 C39 Sm1 C41 -160.6(5) . . . . ? C40 C39 Sm1 C38 -114.1(4) . . . . ? C44 C39 Sm1 C38 122.7(5) . . . . ? C38 C39 Sm1 C1 14.4(6) . . . . ? C40 C39 Sm1 C1 -99.7(5) . . . . ? C44 C39 Sm1 C1 137.1(5) . . . . ? C38 C39 Sm1 C40 114.1(4) . . . . ? C44 C39 Sm1 C40 -123.2(5) . . . . ? C48 C47 O1 C50 -6.4(8) . . . . ? C48 C47 O1 Sm1 175.7(4) . . . . ? C49 C50 O1 C47 -16.1(7) . . . . ? C49 C50 O1 Sm1 161.8(4) . . . . ? N2 Sm1 O1 C47 -136.2(5) . . . . ? N1 Sm1 O1 C47 136.1(5) . . . . ? C37 Sm1 O1 C47 -1.7(7) . . . . ? C12 Sm1 O1 C47 -165.3(5) . . . . ? C41 Sm1 O1 C47 29.7(6) . . . . ? C38 Sm1 O1 C47 -35.4(6) . . . . ? C1 Sm1 O1 C47 164.3(5) . . . . ? C40 Sm1 O1 C47 12.0(5) . . . . ? C39 Sm1 O1 C47 -18.9(5) . . . . ? N2 Sm1 O1 C50 46.2(4) . . . . ? N1 Sm1 O1 C50 -41.4(4) . . . . ? C37 Sm1 O1 C50 -179.3(4) . . . . ? C12 Sm1 O1 C50 17.1(4) . . . . ? C41 Sm1 O1 C50 -147.8(4) . . . . ? C38 Sm1 O1 C50 147.1(4) . . . . ? C1 Sm1 O1 C50 -13.3(4) . . . . ? C40 Sm1 O1 C50 -165.5(4) . . . . ? C39 Sm1 O1 C50 163.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.653 _refine_diff_density_min -1.026 _refine_diff_density_rms 0.128