Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _audit_creation_method CRYSTALS _publ_contact_letter ; These are the CIF data (3 compounds) for the paper Zwitterionic bis(phenolate)amine lanthanide complexes for the ring-opening polymerisation of cyclic esters Hellen E Dyer, Saskia Huijser, Andrew D Schwarz, Chao Wang, Robbert Duchateau and Philip Mountford ; _publ_contact_author ; Dr P. Mountford Chemistry Research Laboratory Mansfield Road Oxford OX1 3TA UK ; _publ_contact_author_phone '+44 1865 285140' _contact_author_fax '+44 1865 285141' _publ_contact_author_email Philip.Mountford@chem.ox.ac.uk _publ_contact_author_name 'Dr P. Mountford' loop_ _publ_author_name 'Philip Mountford' 'Rob Duchateau' 'Hellen E. Dyer' 'Saskia Huijser' 'Andrew D. Schwarz' ; Chao Wang ; ##end data_Compound_3NMe2 _database_code_depnum_ccdc_archive 'CCDC 657439' # Local code ARC1534 _chemical_name_systematic ; Sm(O2NNMe2)(HO2NNMe2) ; #============================================================= # Diffractometer details #============================================================= _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; #============================================================= # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _chemical_melting_point ? _exptl_crystal_thermal_history ; The material was crystallised at 223K. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_ls_matrix_type full _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_special_details ; Geometric restraints were applied to the disordered Me~2~NCH~2~CH~2~ group. The N-C bond lengths were restrained to 1.48(2) \%A, the C-C bond lengths to 1.54(2) \%A and the C-N-C and N-C-C angles to 112(2) \%. Similarity restraints were applied to the displacemnt parameters of directly-boned atoms. Examination of the structure showed a void located along the axis 0.5, y, 0.5. A difference Fourier map showed a number of diffuse peaks of residual electron density within this region, but these could not be identified as any recognisable molecular fragments. They were therefore omitted from the model and the module SQUEEZE of the Platon program (Spek, 1990) used to correct the observed structure factors. The NH hydrogen atom was located in a difference Fourier map and its coordinates and isotropic displacement parameter subsequently refined. Other hydrogen atoms were positioned geometrically. ; #============================================================= _cell_length_a 13.4576(2) _cell_angle_alpha 71.0528(5) _cell_length_b 16.7022(2) _cell_angle_beta 78.8309(5) _cell_length_c 18.5409(2) _cell_angle_gamma 87.3893(7) _cell_volume 3866.33(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'Sm ' -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070 2.2096 International_Tables_Vol_IV_Table_2.2B _cell_formula_units_Z 2 _chemical_formula_sum ' C68 H109 N4 O4 Sm1 ' _chemical_formula_moiety ' C68 H109 N4 O4 Sm1 ' _chemical_compound_source ; synthesis as described ; _chemical_formula_weight 1197.04 _cell_measurement_reflns_used 55403 _cell_measurement_theta_min 5 _cell_measurement_theta_max 28 _cell_measurement_temperature 150 _exptl_crystal_description ' block ' _exptl_crystal_colour ' colourless ' _exptl_crystal_size_min 0.14 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_max 0.16 _exptl_crystal_density_diffrn 1.028 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1278 _exptl_absorpt_coefficient_mu 0.800 _diffrn_measurement_method \w _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_T_max 0.89 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 150 _diffrn_reflns_number 55403 _reflns_number_total 17496 _diffrn_reflns_av_R_equivalents 0.054 _diffrn_reflns_theta_min 5.108 _diffrn_reflns_theta_max 27.483 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.483 _diffrn_measured_fraction_theta_full 0.993 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min -20 _reflns_limit_k_max 21 _reflns_limit_l_min 0 _reflns_limit_l_max 24 _refine_diff_density_min -0.73 _refine_diff_density_max 0.58 _refine_ls_number_reflns 12786 _refine_ls_number_restraints 90 _refine_ls_number_parameters 744 #_refine_ls_R_factor_ref 0.0341 _refine_ls_wR_factor_ref 0.0370 _refine_ls_goodness_of_fit_ref 1.0962 #_reflns_number_all 17496 _refine_ls_R_factor_all 0.0529 _refine_ls_wR_factor_all 0.0553 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.00u(I) _reflns_number_gt 12786 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_gt 0.0370 _refine_ls_shift/su_max 0.042493 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.291 0.0703 0.0986 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group Sm1 Sm 0.189986(11) 0.146910(9) 0.217721(8) 0.0207 1.0000 Uani . . . . . N1 N 0.18141(18) 0.06791(15) 0.37276(13) 0.0284 1.0000 Uani . . . . . C1 C 0.0870(2) 0.09465(17) 0.41284(15) 0.0281 1.0000 Uani . . . . . C2 C -0.0056(2) 0.08410(17) 0.38050(15) 0.0261 1.0000 Uani . . . . . C3 C 0.2675(3) 0.0961(2) 0.39736(18) 0.0383 1.0000 Uani . . . . . C4 C 0.1833(2) -0.02557(19) 0.39455(17) 0.0335 1.0000 Uani . . . . . N2 N 0.00686(17) 0.12977(13) 0.29591(12) 0.0221 1.0000 Uani . . . . . O1 O 0.14062(14) 0.02138(11) 0.21953(11) 0.0249 1.0000 Uani . . . . . C5 C 0.0632(2) -0.03431(16) 0.24612(14) 0.0228 1.0000 Uani . . . . . C6 C 0.0732(2) -0.12074(16) 0.24976(15) 0.0245 1.0000 Uani . . . . . C7 C -0.0119(2) -0.17434(16) 0.28383(15) 0.0262 1.0000 Uani . . . . . C8 C -0.1071(2) -0.14795(17) 0.31256(15) 0.0271 1.0000 Uani . . . . . C9 C -0.1158(2) -0.06228(18) 0.30413(16) 0.0285 1.0000 Uani . . . . . C10 C -0.0335(2) -0.00594(16) 0.27092(15) 0.0243 1.0000 Uani . . . . . C11 C -0.0516(2) 0.08732(16) 0.25755(16) 0.0257 1.0000 Uani . . . . . C12 C 0.1740(2) -0.15455(16) 0.21694(16) 0.0268 1.0000 Uani . . . . . C13 C 0.1650(2) -0.24681(18) 0.22014(18) 0.0334 1.0000 Uani . . . . . C14 C 0.2558(2) -0.14918(19) 0.26297(18) 0.0332 1.0000 Uani . . . . . C15 C 0.2089(2) -0.10167(18) 0.13118(17) 0.0311 1.0000 Uani . . . . . C16 C -0.1981(2) -0.20899(18) 0.35233(18) 0.0325 1.0000 Uani . . . . . C17 C -0.1776(3) -0.2973(2) 0.3454(3) 0.0542 1.0000 Uani . . . . . C18 C -0.2892(3) -0.1753(2) 0.3140(3) 0.0533 1.0000 Uani . . . . . C19 C -0.2232(3) -0.2166(3) 0.4381(2) 0.0639 1.0000 Uani . . . . . O2 O 0.17146(14) 0.26677(11) 0.25581(10) 0.0248 1.0000 Uani . . . . . C20 C 0.1061(2) 0.29685(15) 0.30463(14) 0.0224 1.0000 Uani . . . . . C21 C 0.1340(2) 0.35392(17) 0.34080(16) 0.0266 1.0000 Uani . . . . . C22 C 0.0586(2) 0.37493(17) 0.39516(16) 0.0285 1.0000 Uani . . . . . C23 C -0.0413(2) 0.34593(17) 0.41491(15) 0.0282 1.0000 Uani . . . . . C24 C -0.0678(2) 0.29447(16) 0.37537(15) 0.0262 1.0000 Uani . . . . . C25 C 0.0035(2) 0.27092(16) 0.32133(15) 0.0245 1.0000 Uani . . . . . C26 C -0.0309(2) 0.21833(16) 0.27820(16) 0.0256 1.0000 Uani . . . . . C27 C 0.2396(2) 0.39608(18) 0.31879(17) 0.0306 1.0000 Uani . . . . . C28 C 0.2528(3) 0.4512(2) 0.3687(2) 0.0447 1.0000 Uani . . . . . C29 C 0.2540(2) 0.45518(18) 0.23433(18) 0.0334 1.0000 Uani . . . . . C30 C 0.3241(2) 0.3300(2) 0.32821(19) 0.0362 1.0000 Uani . . . . . C31 C -0.1181(2) 0.3726(2) 0.47557(17) 0.0345 1.0000 Uani . . . . . C32 C -0.2208(3) 0.3278(3) 0.4936(3) 0.0654 1.0000 Uani . . . . . C33 C -0.1339(3) 0.4690(2) 0.4450(2) 0.0541 1.0000 Uani . . . . . C34 C -0.0779(3) 0.3510(3) 0.5508(2) 0.0561 1.0000 Uani . . . . . N3 N 0.4224(5) 0.2813(5) -0.0765(4) 0.0434 0.515(7) Uani D U P 1 1 C35 C 0.4695(5) 0.3493(5) -0.0627(3) 0.0396 0.515(7) Uani D U P 1 1 C36 C 0.3924(10) 0.3970(6) -0.0225(6) 0.0347 0.515(7) Uani D U P 1 1 C37 C 0.4950(6) 0.2158(6) -0.0853(5) 0.0617 0.515(7) Uani D U P 1 1 C38 C 0.3714(5) 0.3131(5) -0.1431(4) 0.0454 0.515(7) Uani D U P 1 1 N53 N 0.4647(6) 0.3359(5) -0.1366(4) 0.0697 0.485(7) Uani D U P 1 2 C85 C 0.4066(9) 0.3009(6) -0.0584(6) 0.0612 0.485(7) Uani D U P 1 2 C86 C 0.3878(10) 0.3694(6) -0.0203(7) 0.0343 0.485(7) Uani D U P 1 2 C87 C 0.5574(10) 0.3043(11) -0.1451(8) 0.1314 0.485(7) Uani D U P 1 2 C88 C 0.4160(12) 0.3183(12) -0.1921(8) 0.1210 0.485(7) Uani D U P 1 2 N4 N 0.32980(17) 0.33929(15) 0.05766(13) 0.0256 1.0000 Uani D U . . . O3 O 0.17418(14) 0.21143(11) 0.09383(10) 0.0248 1.0000 Uani . . . . . C39 C 0.14942(19) 0.26706(16) 0.02945(14) 0.0218 1.0000 Uani . . . . . C40 C 0.11371(19) 0.24333(16) -0.02812(15) 0.0223 1.0000 Uani . . . . . C41 C 0.08656(19) 0.30858(16) -0.09053(15) 0.0234 1.0000 Uani . . . . . C42 C 0.09535(19) 0.39497(17) -0.10077(15) 0.0237 1.0000 Uani . . . . . C43 C 0.13813(19) 0.41591(16) -0.04652(16) 0.0245 1.0000 Uani . . . . . C44 C 0.16588(19) 0.35354(15) 0.01672(14) 0.0212 1.0000 Uani . . . . . C45 C 0.22396(19) 0.37539(15) 0.06918(15) 0.0228 1.0000 Uani . . . . . C46 C 0.1104(2) 0.15077(16) -0.02504(15) 0.0251 1.0000 Uani . . . . . C47 C 0.0778(3) 0.14176(19) -0.09717(18) 0.0383 1.0000 Uani . . . . . C48 C 0.0361(2) 0.09768(18) 0.04687(17) 0.0315 1.0000 Uani . . . . . C49 C 0.2165(2) 0.11337(18) -0.02302(18) 0.0333 1.0000 Uani . . . . . C50 C 0.0679(2) 0.46574(17) -0.17053(16) 0.0285 1.0000 Uani . . . . . C51 C 0.0106(3) 0.4321(2) -0.21856(19) 0.0401 1.0000 Uani . . . . . C52 C 0.1657(3) 0.5098(2) -0.2227(2) 0.0509 1.0000 Uani . . . . . C53 C 0.0017(3) 0.5310(2) -0.14337(19) 0.0419 1.0000 Uani . . . . . O4 O 0.35690(14) 0.16224(12) 0.17904(11) 0.0279 1.0000 Uani . . . . . C54 C 0.45273(19) 0.18969(17) 0.14973(15) 0.0239 1.0000 Uani . . . . . C55 C 0.5345(2) 0.13419(17) 0.14230(16) 0.0260 1.0000 Uani . . . . . C56 C 0.6312(2) 0.17020(17) 0.11125(16) 0.0277 1.0000 Uani . . . . . C57 C 0.65314(19) 0.25729(17) 0.08654(16) 0.0248 1.0000 Uani . . . . . C58 C 0.5720(2) 0.30994(16) 0.09287(16) 0.0249 1.0000 Uani . . . . . C59 C 0.47323(19) 0.27748(16) 0.12283(15) 0.0237 1.0000 Uani . . . . . C60 C 0.38584(19) 0.33566(16) 0.12251(15) 0.0239 1.0000 Uani . . . . . C61 C 0.5174(2) 0.03805(17) 0.16505(19) 0.0335 1.0000 Uani . . . . . C62 C 0.6162(3) -0.0079(2) 0.1502(3) 0.0518 1.0000 Uani . . . . . C63 C 0.4465(3) 0.0205(2) 0.1163(2) 0.0422 1.0000 Uani . . . . . C64 C 0.4722(3) 0.0021(2) 0.2521(2) 0.0425 1.0000 Uani . . . . . C65 C 0.7622(2) 0.28936(18) 0.05153(17) 0.0289 1.0000 Uani . . . . . C66 C 0.7701(3) 0.3854(2) 0.0256(3) 0.0509 1.0000 Uani . . . . . C67 C 0.8014(2) 0.2612(2) -0.0195(2) 0.0418 1.0000 Uani . . . . . C68 C 0.8304(2) 0.2533(3) 0.1117(2) 0.0471 1.0000 Uani . . . . . H1 H 0.321(3) 0.284(3) 0.061(2) 0.047(10) 1.0000 Uiso . . . . . H11 H 0.0759 0.0599 0.4690 0.0329 1.0000 Uiso . . . . . H12 H 0.0944 0.1557 0.4075 0.0329 1.0000 Uiso . . . . . H21 H -0.0659 0.1067 0.4081 0.0301 1.0000 Uiso . . . . . H22 H -0.0169 0.0225 0.3899 0.0301 1.0000 Uiso . . . . . H31 H 0.3322 0.0783 0.3705 0.0476 1.0000 Uiso . . . . . H32 H 0.2614 0.0699 0.4548 0.0476 1.0000 Uiso . . . . . H33 H 0.2674 0.1591 0.3835 0.0476 1.0000 Uiso . . . . . H41 H 0.2477 -0.0430 0.3670 0.0401 1.0000 Uiso . . . . . H42 H 0.1791 -0.0507 0.4519 0.0401 1.0000 Uiso . . . . . H43 H 0.1243 -0.0462 0.3794 0.0401 1.0000 Uiso . . . . . H71 H -0.0041 -0.2354 0.2879 0.0317 1.0000 Uiso . . . . . H91 H -0.1831 -0.0404 0.3224 0.0346 1.0000 Uiso . . . . . H111 H -0.1252 0.0940 0.2767 0.0316 1.0000 Uiso . . . . . H112 H -0.0343 0.1172 0.2003 0.0316 1.0000 Uiso . . . . . H131 H 0.2323 -0.2658 0.1982 0.0401 1.0000 Uiso . . . . . H132 H 0.1430 -0.2834 0.2753 0.0401 1.0000 Uiso . . . . . H133 H 0.1139 -0.2515 0.1890 0.0401 1.0000 Uiso . . . . . H141 H 0.3209 -0.1714 0.2410 0.0409 1.0000 Uiso . . . . . H142 H 0.2337 -0.1839 0.3187 0.0409 1.0000 Uiso . . . . . H143 H 0.2660 -0.0889 0.2590 0.0409 1.0000 Uiso . . . . . H151 H 0.2745 -0.1238 0.1099 0.0376 1.0000 Uiso . . . . . H152 H 0.2185 -0.0412 0.1270 0.0376 1.0000 Uiso . . . . . H153 H 0.1565 -0.1057 0.1009 0.0376 1.0000 Uiso . . . . . H171 H -0.2389 -0.3345 0.3721 0.0630 1.0000 Uiso . . . . . H172 H -0.1187 -0.3220 0.3703 0.0630 1.0000 Uiso . . . . . H173 H -0.1620 -0.2931 0.2893 0.0630 1.0000 Uiso . . . . . H181 H -0.3482 -0.2152 0.3401 0.0626 1.0000 Uiso . . . . . H182 H -0.3070 -0.1184 0.3192 0.0626 1.0000 Uiso . . . . . H183 H -0.2719 -0.1703 0.2578 0.0626 1.0000 Uiso . . . . . H191 H -0.2824 -0.2563 0.4645 0.0715 1.0000 Uiso . . . . . H192 H -0.1634 -0.2390 0.4627 0.0715 1.0000 Uiso . . . . . H193 H -0.2404 -0.1597 0.4434 0.0715 1.0000 Uiso . . . . . H221 H 0.0782 0.4136 0.4216 0.0357 1.0000 Uiso . . . . . H241 H -0.1396 0.2741 0.3861 0.0307 1.0000 Uiso . . . . . H261 H -0.1066 0.2152 0.2907 0.0313 1.0000 Uiso . . . . . H262 H -0.0078 0.2480 0.2214 0.0313 1.0000 Uiso . . . . . H281 H 0.3225 0.4770 0.3520 0.0582 1.0000 Uiso . . . . . H282 H 0.2427 0.4154 0.4246 0.0582 1.0000 Uiso . . . . . H283 H 0.2017 0.4972 0.3621 0.0582 1.0000 Uiso . . . . . H291 H 0.3224 0.4832 0.2190 0.0406 1.0000 Uiso . . . . . H292 H 0.2006 0.4993 0.2296 0.0406 1.0000 Uiso . . . . . H293 H 0.2483 0.4215 0.1995 0.0406 1.0000 Uiso . . . . . H301 H 0.3915 0.3596 0.3134 0.0455 1.0000 Uiso . . . . . H302 H 0.3142 0.2924 0.3835 0.0455 1.0000 Uiso . . . . . H303 H 0.3213 0.2951 0.2938 0.0455 1.0000 Uiso . . . . . H321 H -0.2682 0.3470 0.5331 0.0813 1.0000 Uiso . . . . . H322 H -0.2121 0.2652 0.5144 0.0813 1.0000 Uiso . . . . . H323 H -0.2492 0.3420 0.4450 0.0813 1.0000 Uiso . . . . . H331 H -0.1838 0.4863 0.4845 0.0654 1.0000 Uiso . . . . . H332 H -0.0678 0.4994 0.4353 0.0654 1.0000 Uiso . . . . . H333 H -0.1601 0.4838 0.3955 0.0654 1.0000 Uiso . . . . . H341 H -0.1279 0.3684 0.5901 0.0675 1.0000 Uiso . . . . . H342 H -0.0120 0.3819 0.5407 0.0675 1.0000 Uiso . . . . . H343 H -0.0672 0.2887 0.5708 0.0675 1.0000 Uiso . . . . . H351 H 0.5039 0.3893 -0.1136 0.0468 0.515 Uiso . . . 1 1 H352 H 0.5208 0.3253 -0.0293 0.0468 0.515 Uiso . . . 1 1 H361 H 0.4287 0.4422 -0.0126 0.0417 0.515 Uiso . . . 1 1 H362 H 0.3439 0.4237 -0.0577 0.0417 0.515 Uiso . . . 1 1 H371 H 0.4601 0.1696 -0.0948 0.0732 0.515 Uiso . . . 1 1 H372 H 0.5511 0.2410 -0.1303 0.0732 0.515 Uiso . . . 1 1 H373 H 0.5235 0.1920 -0.0368 0.0732 0.515 Uiso . . . 1 1 H381 H 0.3395 0.2647 -0.1513 0.0570 0.515 Uiso . . . 1 1 H382 H 0.4220 0.3427 -0.1907 0.0570 0.515 Uiso . . . 1 1 H383 H 0.3179 0.3537 -0.1329 0.0570 0.515 Uiso . . . 1 1 H851 H 0.4453 0.2541 -0.0273 0.0692 0.485 Uiso . . . 1 2 H852 H 0.3402 0.2781 -0.0606 0.0692 0.485 Uiso . . . 1 2 H861 H 0.4547 0.3917 -0.0185 0.0398 0.485 Uiso . . . 1 2 H862 H 0.3500 0.4161 -0.0523 0.0398 0.485 Uiso . . . 1 2 H871 H 0.5939 0.3306 -0.1998 0.1333 0.485 Uiso . . . 1 2 H872 H 0.5957 0.3171 -0.1088 0.1333 0.485 Uiso . . . 1 2 H873 H 0.5523 0.2416 -0.1330 0.1333 0.485 Uiso . . . 1 2 H881 H 0.4575 0.3432 -0.2453 0.1405 0.485 Uiso . . . 1 2 H882 H 0.3472 0.3438 -0.1902 0.1405 0.485 Uiso . . . 1 2 H883 H 0.4093 0.2556 -0.1796 0.1405 0.485 Uiso . . . 1 2 H411 H 0.0591 0.2923 -0.1303 0.0285 1.0000 Uiso . . . . . H431 H 0.1492 0.4769 -0.0531 0.0293 1.0000 Uiso . . . . . H451 H 0.2288 0.4383 0.0558 0.0282 1.0000 Uiso . . . . . H452 H 0.1890 0.3501 0.1245 0.0282 1.0000 Uiso . . . . . H471 H 0.0766 0.0806 -0.0929 0.0478 1.0000 Uiso . . . . . H472 H 0.1269 0.1735 -0.1448 0.0478 1.0000 Uiso . . . . . H473 H 0.0086 0.1654 -0.1007 0.0478 1.0000 Uiso . . . . . H481 H 0.0356 0.0377 0.0473 0.0371 1.0000 Uiso . . . . . H482 H 0.0578 0.0997 0.0949 0.0371 1.0000 Uiso . . . . . H483 H -0.0335 0.1211 0.0452 0.0371 1.0000 Uiso . . . . . H491 H 0.2141 0.0529 -0.0210 0.0402 1.0000 Uiso . . . . . H492 H 0.2646 0.1463 -0.0708 0.0402 1.0000 Uiso . . . . . H493 H 0.2399 0.1165 0.0240 0.0402 1.0000 Uiso . . . . . H511 H -0.0057 0.4802 -0.2631 0.0493 1.0000 Uiso . . . . . H512 H -0.0537 0.4033 -0.1852 0.0493 1.0000 Uiso . . . . . H513 H 0.0536 0.3907 -0.2388 0.0493 1.0000 Uiso . . . . . H521 H 0.1488 0.5561 -0.2684 0.0537 1.0000 Uiso . . . . . H522 H 0.2025 0.5344 -0.1927 0.0537 1.0000 Uiso . . . . . H523 H 0.2095 0.4677 -0.2412 0.0537 1.0000 Uiso . . . . . H531 H -0.0154 0.5765 -0.1894 0.0507 1.0000 Uiso . . . . . H532 H 0.0393 0.5565 -0.1143 0.0507 1.0000 Uiso . . . . . H533 H -0.0621 0.5028 -0.1085 0.0507 1.0000 Uiso . . . . . H561 H 0.6889 0.1313 0.1062 0.0335 1.0000 Uiso . . . . . H581 H 0.5842 0.3725 0.0757 0.0311 1.0000 Uiso . . . . . H601 H 0.4114 0.3938 0.1147 0.0302 1.0000 Uiso . . . . . H602 H 0.3381 0.3149 0.1735 0.0302 1.0000 Uiso . . . . . H621 H 0.6018 -0.0700 0.1657 0.0587 1.0000 Uiso . . . . . H622 H 0.6641 0.0024 0.1814 0.0587 1.0000 Uiso . . . . . H623 H 0.6473 0.0139 0.0938 0.0587 1.0000 Uiso . . . . . H631 H 0.4352 -0.0420 0.1309 0.0512 1.0000 Uiso . . . . . H632 H 0.4779 0.0437 0.0600 0.0512 1.0000 Uiso . . . . . H633 H 0.3802 0.0483 0.1262 0.0512 1.0000 Uiso . . . . . H641 H 0.4611 -0.0604 0.2669 0.0475 1.0000 Uiso . . . . . H642 H 0.5201 0.0138 0.2828 0.0475 1.0000 Uiso . . . . . H643 H 0.4061 0.0297 0.2634 0.0475 1.0000 Uiso . . . . . H661 H 0.8423 0.4038 0.0031 0.0590 1.0000 Uiso . . . . . H662 H 0.7457 0.4054 0.0712 0.0590 1.0000 Uiso . . . . . H663 H 0.7275 0.4102 -0.0147 0.0590 1.0000 Uiso . . . . . H671 H 0.8727 0.2823 -0.0422 0.0513 1.0000 Uiso . . . . . H672 H 0.7994 0.1980 -0.0035 0.0513 1.0000 Uiso . . . . . H673 H 0.7577 0.2850 -0.0591 0.0513 1.0000 Uiso . . . . . H681 H 0.9015 0.2746 0.0883 0.0582 1.0000 Uiso . . . . . H682 H 0.8055 0.2718 0.1581 0.0582 1.0000 Uiso . . . . . H683 H 0.8287 0.1901 0.1279 0.0582 1.0000 Uiso . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.02360(7) 0.01796(6) 0.02024(6) -0.00682(4) -0.00239(4) 0.00098(4) N1 0.0321(12) 0.0278(12) 0.0251(11) -0.0079(9) -0.0063(9) 0.0025(9) C1 0.0373(15) 0.0272(13) 0.0178(12) -0.0063(10) -0.0029(11) 0.0032(11) C2 0.0331(14) 0.0231(12) 0.0191(12) -0.0054(10) 0.0003(10) -0.0010(10) C3 0.0415(17) 0.0432(18) 0.0343(16) -0.0140(14) -0.0142(13) 0.0026(14) C4 0.0449(17) 0.0284(14) 0.0269(14) -0.0095(11) -0.0073(12) 0.0106(12) N2 0.0282(11) 0.0163(10) 0.0214(10) -0.0061(8) -0.0042(8) 0.0010(8) O1 0.0273(9) 0.0213(9) 0.0266(9) -0.0095(7) -0.0024(7) -0.0017(7) C5 0.0292(13) 0.0178(11) 0.0211(12) -0.0063(9) -0.0037(10) -0.0001(9) C6 0.0305(13) 0.0211(12) 0.0226(12) -0.0074(10) -0.0061(10) -0.0004(10) C7 0.0334(14) 0.0199(12) 0.0259(13) -0.0060(10) -0.0092(11) 0.0003(10) C8 0.0326(14) 0.0219(12) 0.0246(13) -0.0033(10) -0.0064(11) -0.0027(10) C9 0.0287(14) 0.0271(13) 0.0307(14) -0.0113(11) -0.0043(11) -0.0003(11) C10 0.0302(13) 0.0182(12) 0.0249(13) -0.0077(10) -0.0044(10) -0.0010(10) C11 0.0254(13) 0.0218(12) 0.0317(14) -0.0108(11) -0.0054(11) -0.0006(10) C12 0.0333(14) 0.0199(12) 0.0267(13) -0.0087(10) -0.0026(11) 0.0013(10) C13 0.0421(16) 0.0228(13) 0.0352(15) -0.0113(12) -0.0042(13) 0.0028(12) C14 0.0343(15) 0.0331(15) 0.0348(15) -0.0139(12) -0.0088(12) 0.0058(12) C15 0.0355(15) 0.0281(14) 0.0303(14) -0.0120(12) -0.0030(12) 0.0010(11) C16 0.0344(15) 0.0253(14) 0.0363(15) -0.0084(12) -0.0042(12) -0.0055(11) C17 0.0428(19) 0.0333(18) 0.081(3) -0.0152(18) -0.0034(18) -0.0081(14) C18 0.0382(18) 0.0427(19) 0.076(3) -0.0128(18) -0.0128(18) -0.0043(15) C19 0.070(3) 0.068(3) 0.041(2) -0.0085(19) 0.0114(18) -0.032(2) O2 0.0271(9) 0.0250(9) 0.0245(9) -0.0124(7) -0.0030(7) 0.0026(7) C20 0.0289(13) 0.0180(11) 0.0201(12) -0.0070(9) -0.0037(10) 0.0043(9) C21 0.0314(14) 0.0240(13) 0.0269(13) -0.0108(11) -0.0075(11) 0.0026(10) C22 0.0391(15) 0.0261(13) 0.0241(13) -0.0135(11) -0.0065(11) 0.0049(11) C23 0.0372(15) 0.0236(13) 0.0236(13) -0.0094(10) -0.0037(11) 0.0077(11) C24 0.0309(14) 0.0217(12) 0.0242(13) -0.0061(10) -0.0037(10) 0.0037(10) C25 0.0339(14) 0.0196(12) 0.0201(12) -0.0065(10) -0.0061(10) 0.0041(10) C26 0.0295(13) 0.0206(12) 0.0281(13) -0.0086(10) -0.0084(11) 0.0047(10) C27 0.0356(15) 0.0285(14) 0.0338(15) -0.0181(12) -0.0074(12) 0.0012(11) C28 0.0441(18) 0.052(2) 0.049(2) -0.0321(17) -0.0057(15) -0.0092(15) C29 0.0330(15) 0.0262(14) 0.0422(17) -0.0160(12) -0.0014(12) 0.0010(11) C30 0.0382(16) 0.0372(16) 0.0384(16) -0.0174(13) -0.0109(13) 0.0034(13) C31 0.0390(16) 0.0368(16) 0.0280(14) -0.0151(12) -0.0006(12) 0.0062(12) C32 0.048(2) 0.087(3) 0.068(3) -0.050(2) 0.0176(19) -0.006(2) C33 0.074(3) 0.046(2) 0.0436(19) -0.0242(16) -0.0021(18) 0.0254(18) C34 0.068(3) 0.069(3) 0.0322(18) -0.0220(17) -0.0047(17) 0.017(2) N3 0.036(3) 0.055(3) 0.040(3) -0.022(3) 0.000(2) 0.011(2) C35 0.030(3) 0.062(4) 0.025(3) -0.016(2) 0.001(2) 0.003(2) C36 0.031(3) 0.049(4) 0.024(2) -0.014(3) -0.002(2) 0.000(4) C37 0.052(4) 0.063(4) 0.067(5) -0.028(4) 0.001(3) 0.021(3) C38 0.036(3) 0.067(4) 0.040(3) -0.029(3) -0.001(2) 0.003(3) N53 0.064(4) 0.095(5) 0.039(3) -0.025(3) 0.020(3) 0.003(3) C85 0.074(5) 0.055(5) 0.044(4) -0.022(3) 0.027(4) -0.008(4) C86 0.031(3) 0.040(4) 0.029(2) -0.008(3) -0.004(2) 0.002(4) C87 0.071(6) 0.154(9) 0.108(7) 0.011(7) 0.028(6) 0.025(6) C88 0.111(8) 0.169(9) 0.072(6) -0.015(6) -0.022(6) -0.034(7) N4 0.0265(11) 0.0275(12) 0.0264(11) -0.0127(9) -0.0085(9) 0.0071(9) O3 0.0342(10) 0.0201(9) 0.0198(9) -0.0047(7) -0.0079(7) 0.0017(7) C39 0.0227(12) 0.0195(12) 0.0215(12) -0.0054(9) -0.0027(9) 0.0025(9) C40 0.0236(12) 0.0223(12) 0.0217(12) -0.0094(10) -0.0021(10) 0.0023(9) C41 0.0240(12) 0.0243(13) 0.0230(12) -0.0091(10) -0.0040(10) -0.0011(10) C42 0.0227(12) 0.0252(13) 0.0211(12) -0.0051(10) -0.0046(10) 0.0045(10) C43 0.0245(13) 0.0186(12) 0.0301(13) -0.0076(10) -0.0053(10) 0.0029(9) C44 0.0222(12) 0.0183(11) 0.0229(12) -0.0077(10) -0.0029(9) 0.0040(9) C45 0.0253(12) 0.0178(11) 0.0272(13) -0.0093(10) -0.0068(10) 0.0042(9) C46 0.0344(14) 0.0202(12) 0.0216(12) -0.0076(10) -0.0052(10) -0.0018(10) C47 0.063(2) 0.0261(14) 0.0302(15) -0.0104(12) -0.0159(14) -0.0046(13) C48 0.0348(15) 0.0247(13) 0.0333(15) -0.0091(11) -0.0012(12) -0.0053(11) C49 0.0351(15) 0.0256(14) 0.0398(16) -0.0147(12) -0.0019(12) 0.0047(11) C50 0.0337(14) 0.0237(13) 0.0248(13) -0.0020(10) -0.0089(11) 0.0042(11) C51 0.0507(19) 0.0373(17) 0.0353(16) -0.0078(13) -0.0238(14) 0.0090(14) C52 0.0433(19) 0.052(2) 0.0390(18) 0.0121(15) -0.0095(15) -0.0065(16) C53 0.058(2) 0.0328(16) 0.0362(17) -0.0094(13) -0.0183(15) 0.0184(14) O4 0.0218(9) 0.0271(10) 0.0330(10) -0.0097(8) -0.0012(8) 0.0005(7) C54 0.0225(12) 0.0250(13) 0.0247(13) -0.0084(10) -0.0052(10) 0.0014(10) C55 0.0236(13) 0.0252(13) 0.0294(14) -0.0092(11) -0.0051(10) 0.0027(10) C56 0.0247(13) 0.0260(13) 0.0329(14) -0.0110(11) -0.0053(11) 0.0055(10) C57 0.0203(12) 0.0261(13) 0.0287(13) -0.0099(11) -0.0044(10) -0.0003(10) C58 0.0243(13) 0.0221(12) 0.0313(14) -0.0104(10) -0.0097(11) 0.0019(10) C59 0.0225(12) 0.0249(13) 0.0260(13) -0.0116(10) -0.0050(10) 0.0029(10) C60 0.0249(13) 0.0222(12) 0.0284(13) -0.0121(10) -0.0072(10) 0.0015(10) C61 0.0297(14) 0.0216(13) 0.0473(18) -0.0115(12) -0.0026(12) 0.0039(11) C62 0.0408(19) 0.0251(15) 0.081(3) -0.0149(16) 0.0037(17) 0.0067(13) C63 0.0459(19) 0.0314(16) 0.0507(19) -0.0201(14) 0.0007(15) -0.0044(13) C64 0.0469(19) 0.0270(15) 0.0449(18) -0.0015(13) -0.0056(15) 0.0007(13) C65 0.0231(13) 0.0297(14) 0.0354(15) -0.0123(12) -0.0056(11) -0.0016(10) C66 0.0317(17) 0.0359(18) 0.080(3) -0.0195(18) 0.0058(17) -0.0093(13) C67 0.0328(16) 0.054(2) 0.0412(18) -0.0234(16) 0.0023(13) -0.0070(14) C68 0.0288(16) 0.070(2) 0.0471(19) -0.0204(18) -0.0143(14) 0.0015(15) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sm1 . O4 . 2.2215(18) yes Sm1 . O3 . 2.2459(17) yes Sm1 . O2 . 2.3180(17) yes Sm1 . O1 . 2.2160(18) yes Sm1 . N2 . 2.582(2) yes Sm1 . N1 . 2.728(2) yes N1 . C4 . 1.481(4) yes N1 . C3 . 1.471(4) yes N1 . C1 . 1.471(4) yes C1 . H12 . 1.000 no C1 . H11 . 1.000 no C1 . C2 . 1.524(4) yes C2 . H22 . 1.000 no C2 . H21 . 1.000 no C2 . N2 . 1.484(3) yes C3 . H33 . 1.000 no C3 . H32 . 1.000 no C3 . H31 . 1.000 no C4 . H43 . 1.000 no C4 . H42 . 1.000 no C4 . H41 . 1.000 no N2 . C26 . 1.495(3) yes N2 . C11 . 1.491(3) yes O1 . C5 . 1.336(3) yes C5 . C10 . 1.408(4) yes C5 . C6 . 1.425(3) yes C6 . C12 . 1.537(4) yes C6 . C7 . 1.399(4) yes C7 . H71 . 1.000 no C7 . C8 . 1.399(4) yes C8 . C16 . 1.535(4) yes C8 . C9 . 1.390(4) yes C9 . H91 . 1.000 no C9 . C10 . 1.395(4) yes C10 . C11 . 1.512(3) yes C11 . H112 . 1.000 no C11 . H111 . 1.000 no C12 . C15 . 1.538(4) yes C12 . C14 . 1.540(4) yes C12 . C13 . 1.532(4) yes C13 . H133 . 1.000 no C13 . H132 . 1.000 no C13 . H131 . 1.000 no C14 . H143 . 1.000 no C14 . H142 . 1.000 no C14 . H141 . 1.000 no C15 . H153 . 1.000 no C15 . H152 . 1.000 no C15 . H151 . 1.000 no C16 . C19 . 1.525(5) yes C16 . C18 . 1.530(5) yes C16 . C17 . 1.529(5) yes C17 . H173 . 1.000 no C17 . H172 . 1.000 no C17 . H171 . 1.000 no C18 . H183 . 1.000 no C18 . H182 . 1.000 no C18 . H181 . 1.000 no C19 . H193 . 1.000 no C19 . H192 . 1.000 no C19 . H191 . 1.000 no O2 . C20 . 1.339(3) yes C20 . C25 . 1.412(4) yes C20 . C21 . 1.430(4) yes C21 . C27 . 1.537(4) yes C21 . C22 . 1.404(4) yes C22 . H221 . 1.000 no C22 . C23 . 1.389(4) yes C23 . C31 . 1.538(4) yes C23 . C24 . 1.393(4) yes C24 . H241 . 1.000 no C24 . C25 . 1.388(4) yes C25 . C26 . 1.504(4) yes C26 . H262 . 1.000 no C26 . H261 . 1.000 no C27 . C30 . 1.543(4) yes C27 . C29 . 1.536(4) yes C27 . C28 . 1.540(4) yes C28 . H283 . 1.000 no C28 . H282 . 1.000 no C28 . H281 . 1.000 no C29 . H293 . 1.000 no C29 . H292 . 1.000 no C29 . H291 . 1.000 no C30 . H303 . 1.000 no C30 . H302 . 1.000 no C30 . H301 . 1.000 no C31 . C34 . 1.522(5) yes C31 . C33 . 1.543(5) yes C31 . C32 . 1.527(5) yes C32 . H323 . 1.000 no C32 . H322 . 1.000 no C32 . H321 . 1.000 no C33 . H333 . 1.000 no C33 . H332 . 1.000 no C33 . H331 . 1.000 no C34 . H343 . 1.000 no C34 . H342 . 1.000 no C34 . H341 . 1.000 no N3 . C38 . 1.466(10) yes N3 . C37 . 1.461(10) yes N3 . C35 . 1.440(10) yes C35 . H352 . 1.000 no C35 . H351 . 1.000 no C35 . C36 . 1.509(11) yes C36 . H362 . 1.000 no C36 . H361 . 1.000 no C36 . N4 . 1.583(10) yes C37 . H373 . 1.000 no C37 . H372 . 1.000 no C37 . H371 . 1.000 no C38 . H383 . 1.000 no C38 . H382 . 1.000 no C38 . H381 . 1.000 no N53 . C88 . 1.433(16) yes N53 . C87 . 1.334(15) yes N53 . C85 . 1.451(11) yes C85 . H852 . 1.000 no C85 . H851 . 1.000 no C85 . C86 . 1.518(14) yes C86 . H862 . 1.000 no C86 . H861 . 1.000 no C86 . N4 . 1.441(10) yes C87 . H873 . 1.000 no C87 . H872 . 1.000 no C87 . H871 . 1.000 no C88 . H883 . 0.999 no C88 . H882 . 1.001 no C88 . H881 . 1.000 no N4 . H1 . 0.92(4) no N4 . C60 . 1.523(3) yes N4 . C45 . 1.525(3) yes N4 . H1 . 0.92(4) no N4 . C60 . 1.523(3) yes N4 . C45 . 1.525(3) yes O3 . C39 . 1.343(3) yes C39 . C44 . 1.407(3) yes C39 . C40 . 1.421(4) yes C40 . C46 . 1.531(3) yes C40 . C41 . 1.403(4) yes C41 . H411 . 1.000 no C41 . C42 . 1.400(4) yes C42 . C50 . 1.536(3) yes C42 . C43 . 1.392(4) yes C43 . H431 . 1.000 no C43 . C44 . 1.393(4) yes C44 . C45 . 1.497(4) yes C45 . H452 . 1.000 no C45 . H451 . 1.000 no C46 . C49 . 1.534(4) yes C46 . C48 . 1.536(4) yes C46 . C47 . 1.539(4) yes C47 . H473 . 1.000 no C47 . H472 . 1.000 no C47 . H471 . 1.000 no C48 . H483 . 1.000 no C48 . H482 . 1.000 no C48 . H481 . 1.000 no C49 . H493 . 1.000 no C49 . H492 . 1.000 no C49 . H491 . 1.000 no C50 . C53 . 1.526(4) yes C50 . C52 . 1.531(4) yes C50 . C51 . 1.528(4) yes C51 . H513 . 1.000 no C51 . H512 . 1.000 no C51 . H511 . 1.000 no C52 . H523 . 1.000 no C52 . H522 . 1.000 no C52 . H521 . 1.000 no C53 . H533 . 1.000 no C53 . H532 . 1.000 no C53 . H531 . 1.000 no O4 . C54 . 1.338(3) yes C54 . C59 . 1.408(4) yes C54 . C55 . 1.422(4) yes C55 . C61 . 1.538(4) yes C55 . C56 . 1.393(4) yes C56 . H561 . 1.000 no C56 . C57 . 1.402(4) yes C57 . C65 . 1.529(4) yes C57 . C58 . 1.382(4) yes C58 . H581 . 1.000 no C58 . C59 . 1.398(4) yes C59 . C60 . 1.491(4) yes C60 . H602 . 1.000 no C60 . H601 . 1.000 no C61 . C64 . 1.537(5) yes C61 . C63 . 1.531(5) yes C61 . C62 . 1.527(4) yes C62 . H623 . 1.000 no C62 . H622 . 1.000 no C62 . H621 . 1.000 no C63 . H633 . 1.000 no C63 . H632 . 1.000 no C63 . H631 . 1.000 no C64 . H643 . 1.000 no C64 . H642 . 1.000 no C64 . H641 . 1.000 no C65 . C68 . 1.537(4) yes C65 . C67 . 1.530(4) yes C65 . C66 . 1.520(4) yes C66 . H663 . 1.000 no C66 . H662 . 1.000 no C66 . H661 . 1.000 no C67 . H673 . 1.000 no C67 . H672 . 1.000 no C67 . H671 . 1.000 no C68 . H683 . 1.000 no C68 . H682 . 1.000 no C68 . H681 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O4 . Sm1 . O3 . 88.38(7) yes O4 . Sm1 . O2 . 94.65(7) yes O3 . Sm1 . O2 . 96.70(6) yes O4 . Sm1 . O1 . 109.92(7) yes O3 . Sm1 . O1 . 93.89(7) yes O2 . Sm1 . O1 . 153.48(7) yes O4 . Sm1 . N2 . 165.23(7) yes O3 . Sm1 . N2 . 104.73(7) yes O2 . Sm1 . N2 . 77.33(6) yes O1 . Sm1 . N2 . 76.48(7) yes O4 . Sm1 . N1 . 99.33(7) yes O3 . Sm1 . N1 . 172.29(7) yes O2 . Sm1 . N1 . 82.43(7) yes O1 . Sm1 . N1 . 83.84(7) yes N2 . Sm1 . N1 . 67.58(7) yes C4 . N1 . C3 . 108.2(2) yes C4 . N1 . C1 . 110.2(2) yes C3 . N1 . C1 . 108.7(2) yes C4 . N1 . Sm1 . 113.34(16) yes C3 . N1 . Sm1 . 109.86(17) yes C1 . N1 . Sm1 . 106.53(15) yes H12 . C1 . H11 . 109.467 no H12 . C1 . C2 . 108.534 no H11 . C1 . C2 . 108.534 no H12 . C1 . N1 . 108.534 no H11 . C1 . N1 . 108.534 no C2 . C1 . N1 . 113.2(2) yes H22 . C2 . H21 . 109.467 no H22 . C2 . N2 . 108.800 no H21 . C2 . N2 . 108.800 no H22 . C2 . C1 . 108.800 no H21 . C2 . C1 . 108.800 no N2 . C2 . C1 . 112.1(2) yes H33 . C3 . H32 . 109.476 no H33 . C3 . H31 . 109.476 no H32 . C3 . H31 . 109.475 no H33 . C3 . N1 . 109.467 no H32 . C3 . N1 . 109.467 no H31 . C3 . N1 . 109.467 no H43 . C4 . H42 . 109.476 no H43 . C4 . H41 . 109.476 no H42 . C4 . H41 . 109.476 no H43 . C4 . N1 . 109.467 no H42 . C4 . N1 . 109.467 no H41 . C4 . N1 . 109.467 no C26 . N2 . C11 . 105.55(19) yes C26 . N2 . Sm1 . 104.01(15) yes C11 . N2 . Sm1 . 105.85(15) yes C26 . N2 . C2 . 112.8(2) yes C11 . N2 . C2 . 111.5(2) yes Sm1 . N2 . C2 . 116.22(16) yes C5 . O1 . Sm1 . 143.19(16) yes C10 . C5 . C6 . 118.3(2) yes C10 . C5 . O1 . 118.4(2) yes C6 . C5 . O1 . 123.3(2) yes C12 . C6 . C7 . 120.6(2) yes C12 . C6 . C5 . 121.4(2) yes C7 . C6 . C5 . 118.0(2) yes H71 . C7 . C8 . 117.911 no H71 . C7 . C6 . 117.911 no C8 . C7 . C6 . 124.2(2) yes C16 . C8 . C9 . 120.8(3) yes C16 . C8 . C7 . 122.9(2) yes C9 . C8 . C7 . 116.3(2) yes H91 . C9 . C10 . 118.999 no H91 . C9 . C8 . 118.999 no C10 . C9 . C8 . 122.0(3) yes C11 . C10 . C9 . 118.5(2) yes C11 . C10 . C5 . 120.4(2) yes C9 . C10 . C5 . 121.0(2) yes H112 . C11 . H111 . 109.467 no H112 . C11 . N2 . 107.611 no H111 . C11 . N2 . 107.611 no H112 . C11 . C10 . 107.611 no H111 . C11 . C10 . 107.611 no N2 . C11 . C10 . 116.8(2) yes C15 . C12 . C14 . 109.1(2) yes C15 . C12 . C13 . 107.1(2) yes C14 . C12 . C13 . 108.0(2) yes C15 . C12 . C6 . 109.6(2) yes C14 . C12 . C6 . 110.3(2) yes C13 . C12 . C6 . 112.5(2) yes H133 . C13 . H132 . 109.476 no H133 . C13 . H131 . 109.476 no H132 . C13 . H131 . 109.476 no H133 . C13 . C12 . 109.467 no H132 . C13 . C12 . 109.466 no H131 . C13 . C12 . 109.467 no H143 . C14 . H142 . 109.476 no H143 . C14 . H141 . 109.476 no H142 . C14 . H141 . 109.476 no H143 . C14 . C12 . 109.467 no H142 . C14 . C12 . 109.467 no H141 . C14 . C12 . 109.467 no H153 . C15 . H152 . 109.476 no H153 . C15 . H151 . 109.476 no H152 . C15 . H151 . 109.476 no H153 . C15 . C12 . 109.467 no H152 . C15 . C12 . 109.466 no H151 . C15 . C12 . 109.467 no C19 . C16 . C18 . 110.0(3) yes C19 . C16 . C17 . 108.8(3) yes C18 . C16 . C17 . 106.8(3) yes C19 . C16 . C8 . 108.9(3) yes C18 . C16 . C8 . 109.7(3) yes C17 . C16 . C8 . 112.6(3) yes H173 . C17 . H172 . 109.476 no H173 . C17 . H171 . 109.476 no H172 . C17 . H171 . 109.476 no H173 . C17 . C16 . 109.467 no H172 . C17 . C16 . 109.467 no H171 . C17 . C16 . 109.467 no H183 . C18 . H182 . 109.476 no H183 . C18 . H181 . 109.475 no H182 . C18 . H181 . 109.476 no H183 . C18 . C16 . 109.467 no H182 . C18 . C16 . 109.467 no H181 . C18 . C16 . 109.467 no H193 . C19 . H192 . 109.476 no H193 . C19 . H191 . 109.476 no H192 . C19 . H191 . 109.476 no H193 . C19 . C16 . 109.466 no H192 . C19 . C16 . 109.467 no H191 . C19 . C16 . 109.467 no C20 . O2 . Sm1 . 138.33(16) yes C25 . C20 . C21 . 118.0(2) yes C25 . C20 . O2 . 118.1(2) yes C21 . C20 . O2 . 123.9(2) yes C27 . C21 . C22 . 119.9(2) yes C27 . C21 . C20 . 122.7(2) yes C22 . C21 . C20 . 117.3(2) yes H221 . C22 . C23 . 117.580 no H221 . C22 . C21 . 117.580 no C23 . C22 . C21 . 124.8(2) yes C31 . C23 . C24 . 122.7(3) yes C31 . C23 . C22 . 120.7(2) yes C24 . C23 . C22 . 116.6(2) yes H241 . C24 . C25 . 119.328 no H241 . C24 . C23 . 119.328 no C25 . C24 . C23 . 121.3(3) yes C26 . C25 . C24 . 118.7(2) yes C26 . C25 . C20 . 119.5(2) yes C24 . C25 . C20 . 121.8(2) yes H262 . C26 . H261 . 109.467 no H262 . C26 . N2 . 107.753 no H261 . C26 . N2 . 107.753 no H262 . C26 . C25 . 107.753 no H261 . C26 . C25 . 107.753 no N2 . C26 . C25 . 116.2(2) yes C30 . C27 . C29 . 110.3(2) yes C30 . C27 . C28 . 106.8(2) yes C29 . C27 . C28 . 106.7(2) yes C30 . C27 . C21 . 111.7(2) yes C29 . C27 . C21 . 108.4(2) yes C28 . C27 . C21 . 112.8(2) yes H283 . C28 . H282 . 109.476 no H283 . C28 . H281 . 109.476 no H282 . C28 . H281 . 109.476 no H283 . C28 . C27 . 109.467 no H282 . C28 . C27 . 109.467 no H281 . C28 . C27 . 109.467 no H293 . C29 . H292 . 109.476 no H293 . C29 . H291 . 109.476 no H292 . C29 . H291 . 109.476 no H293 . C29 . C27 . 109.467 no H292 . C29 . C27 . 109.467 no H291 . C29 . C27 . 109.467 no H303 . C30 . H302 . 109.476 no H303 . C30 . H301 . 109.476 no H302 . C30 . H301 . 109.476 no H303 . C30 . C27 . 109.467 no H302 . C30 . C27 . 109.467 no H301 . C30 . C27 . 109.467 no C34 . C31 . C33 . 108.9(3) yes C34 . C31 . C32 . 108.2(3) yes C33 . C31 . C32 . 108.4(3) yes C34 . C31 . C23 . 109.6(3) yes C33 . C31 . C23 . 109.5(2) yes C32 . C31 . C23 . 112.1(3) yes H323 . C32 . H322 . 109.476 no H323 . C32 . H321 . 109.476 no H322 . C32 . H321 . 109.476 no H323 . C32 . C31 . 109.466 no H322 . C32 . C31 . 109.467 no H321 . C32 . C31 . 109.467 no H333 . C33 . H332 . 109.476 no H333 . C33 . H331 . 109.476 no H332 . C33 . H331 . 109.475 no H333 . C33 . C31 . 109.467 no H332 . C33 . C31 . 109.467 no H331 . C33 . C31 . 109.467 no H343 . C34 . H342 . 109.476 no H343 . C34 . H341 . 109.475 no H342 . C34 . H341 . 109.476 no H343 . C34 . C31 . 109.466 no H342 . C34 . C31 . 109.467 no H341 . C34 . C31 . 109.467 no C38 . N3 . C37 . 111.8(6) yes C38 . N3 . C35 . 111.2(6) yes C37 . N3 . C35 . 111.4(6) yes H352 . C35 . H351 . 109.466 no H352 . C35 . C36 . 109.016 no H351 . C35 . C36 . 109.016 no H352 . C35 . N3 . 109.017 no H351 . C35 . N3 . 109.016 no C36 . C35 . N3 . 111.3(6) yes H362 . C36 . H361 . 109.465 no H362 . C36 . N4 . 108.408 no H361 . C36 . N4 . 108.408 no H362 . C36 . C35 . 108.409 no H361 . C36 . C35 . 108.409 no N4 . C36 . C35 . 113.7(7) yes H373 . C37 . H372 . 109.475 no H373 . C37 . H371 . 109.475 no H372 . C37 . H371 . 109.476 no H373 . C37 . N3 . 109.466 no H372 . C37 . N3 . 109.467 no H371 . C37 . N3 . 109.467 no H383 . C38 . H382 . 109.484 no H383 . C38 . H381 . 109.473 no H382 . C38 . H381 . 109.479 no H383 . C38 . N3 . 109.464 no H382 . C38 . N3 . 109.468 no H381 . C38 . N3 . 109.460 no C88 . N53 . C87 . 106.3(11) yes C88 . N53 . C85 . 111.2(9) yes C87 . N53 . C85 . 112.9(9) yes H852 . C85 . H851 . 109.467 no H852 . C85 . C86 . 109.413 no H851 . C85 . C86 . 109.412 no H852 . C85 . N53 . 109.413 no H851 . C85 . N53 . 109.412 no C86 . C85 . N53 . 109.7(8) yes H862 . C86 . H861 . 109.465 no H862 . C86 . N4 . 108.609 no H861 . C86 . N4 . 108.608 no H862 . C86 . C85 . 108.609 no H861 . C86 . C85 . 108.610 no N4 . C86 . C85 . 112.9(7) yes H873 . C87 . H872 . 109.480 no H873 . C87 . H871 . 109.460 no H872 . C87 . H871 . 109.485 no H873 . C87 . N53 . 109.459 no H872 . C87 . N53 . 109.481 no H871 . C87 . N53 . 109.464 no H883 . C88 . H882 . 109.487 no H883 . C88 . H881 . 109.553 no H882 . C88 . H881 . 109.436 no H883 . C88 . N53 . 109.493 no H882 . C88 . N53 . 109.403 no H881 . C88 . N53 . 109.454 no H1 . N4 . C60 . 106(2) no H1 . N4 . C45 . 106(2) no C60 . N4 . C45 . 112.77(19) yes H1 . N4 . C36 . 115(2) no C60 . N4 . C36 . 109.3(5) yes C45 . N4 . C36 . 108.2(5) yes H1 . N4 . C60 . 106(2) no H1 . N4 . C45 . 106(2) no C60 . N4 . C45 . 112.77(19) yes H1 . N4 . C86 . 98(2) no C60 . N4 . C86 . 116.2(6) yes C45 . N4 . C86 . 115.5(6) yes C39 . O3 . Sm1 . 162.37(16) yes C44 . C39 . C40 . 118.6(2) yes C44 . C39 . O3 . 117.4(2) yes C40 . C39 . O3 . 123.9(2) yes C46 . C40 . C41 . 120.9(2) yes C46 . C40 . C39 . 121.6(2) yes C41 . C40 . C39 . 117.3(2) yes H411 . C41 . C42 . 117.825 no H411 . C41 . C40 . 117.825 no C42 . C41 . C40 . 124.3(2) yes C50 . C42 . C43 . 119.5(2) yes C50 . C42 . C41 . 123.7(2) yes C43 . C42 . C41 . 116.6(2) yes H431 . C43 . C44 . 119.382 no H431 . C43 . C42 . 119.382 no C44 . C43 . C42 . 121.2(2) yes C45 . C44 . C43 . 121.2(2) yes C45 . C44 . C39 . 117.1(2) yes C43 . C44 . C39 . 121.4(2) yes H452 . C45 . H451 . 109.467 no H452 . C45 . C44 . 109.820 no H451 . C45 . C44 . 109.820 no H452 . C45 . N4 . 109.820 no H451 . C45 . N4 . 109.820 no C44 . C45 . N4 . 108.1(2) yes C49 . C46 . C48 . 109.1(2) yes C49 . C46 . C47 . 106.8(2) yes C48 . C46 . C47 . 107.7(2) yes C49 . C46 . C40 . 109.7(2) yes C48 . C46 . C40 . 111.3(2) yes C47 . C46 . C40 . 112.0(2) yes H473 . C47 . H472 . 109.476 no H473 . C47 . H471 . 109.476 no H472 . C47 . H471 . 109.476 no H473 . C47 . C46 . 109.466 no H472 . C47 . C46 . 109.467 no H471 . C47 . C46 . 109.467 no H483 . C48 . H482 . 109.476 no H483 . C48 . H481 . 109.476 no H482 . C48 . H481 . 109.476 no H483 . C48 . C46 . 109.467 no H482 . C48 . C46 . 109.467 no H481 . C48 . C46 . 109.467 no H493 . C49 . H492 . 109.476 no H493 . C49 . H491 . 109.476 no H492 . C49 . H491 . 109.476 no H493 . C49 . C46 . 109.467 no H492 . C49 . C46 . 109.467 no H491 . C49 . C46 . 109.467 no C53 . C50 . C52 . 108.7(3) yes C53 . C50 . C51 . 108.0(2) yes C52 . C50 . C51 . 108.6(3) yes C53 . C50 . C42 . 110.5(2) yes C52 . C50 . C42 . 108.7(2) yes C51 . C50 . C42 . 112.3(2) yes H513 . C51 . H512 . 109.476 no H513 . C51 . H511 . 109.476 no H512 . C51 . H511 . 109.476 no H513 . C51 . C50 . 109.467 no H512 . C51 . C50 . 109.467 no H511 . C51 . C50 . 109.467 no H523 . C52 . H522 . 109.476 no H523 . C52 . H521 . 109.476 no H522 . C52 . H521 . 109.476 no H523 . C52 . C50 . 109.467 no H522 . C52 . C50 . 109.466 no H521 . C52 . C50 . 109.467 no H533 . C53 . H532 . 109.476 no H533 . C53 . H531 . 109.476 no H532 . C53 . H531 . 109.476 no H533 . C53 . C50 . 109.467 no H532 . C53 . C50 . 109.466 no H531 . C53 . C50 . 109.467 no C54 . O4 . Sm1 . 167.27(17) yes C59 . C54 . C55 . 118.5(2) yes C59 . C54 . O4 . 118.7(2) yes C55 . C54 . O4 . 122.8(2) yes C61 . C55 . C56 . 120.7(2) yes C61 . C55 . C54 . 121.6(2) yes C56 . C55 . C54 . 117.6(2) yes H561 . C56 . C57 . 117.746 no H561 . C56 . C55 . 117.746 no C57 . C56 . C55 . 124.5(2) yes C65 . C57 . C58 . 123.6(2) yes C65 . C57 . C56 . 119.6(2) yes C58 . C57 . C56 . 116.7(2) yes H581 . C58 . C59 . 119.346 no H581 . C58 . C57 . 119.346 no C59 . C58 . C57 . 121.3(2) yes C60 . C59 . C58 . 120.4(2) yes C60 . C59 . C54 . 118.1(2) yes C58 . C59 . C54 . 121.3(2) yes H602 . C60 . H601 . 109.467 no H602 . C60 . C59 . 109.102 no H601 . C60 . C59 . 109.102 no H602 . C60 . N4 . 109.102 no H601 . C60 . N4 . 109.102 no C59 . C60 . N4 . 110.9(2) yes C64 . C61 . C63 . 110.9(3) yes C64 . C61 . C62 . 107.6(3) yes C63 . C61 . C62 . 107.7(3) yes C64 . C61 . C55 . 109.5(2) yes C63 . C61 . C55 . 109.2(2) yes C62 . C61 . C55 . 112.0(2) yes H623 . C62 . H622 . 109.476 no H623 . C62 . H621 . 109.476 no H622 . C62 . H621 . 109.475 no H623 . C62 . C61 . 109.467 no H622 . C62 . C61 . 109.467 no H621 . C62 . C61 . 109.467 no H633 . C63 . H632 . 109.476 no H633 . C63 . H631 . 109.476 no H632 . C63 . H631 . 109.476 no H633 . C63 . C61 . 109.466 no H632 . C63 . C61 . 109.467 no H631 . C63 . C61 . 109.467 no H643 . C64 . H642 . 109.476 no H643 . C64 . H641 . 109.476 no H642 . C64 . H641 . 109.476 no H643 . C64 . C61 . 109.467 no H642 . C64 . C61 . 109.467 no H641 . C64 . C61 . 109.467 no C68 . C65 . C67 . 109.1(3) yes C68 . C65 . C66 . 108.1(3) yes C67 . C65 . C66 . 107.9(3) yes C68 . C65 . C57 . 110.1(2) yes C67 . C65 . C57 . 109.7(2) yes C66 . C65 . C57 . 111.9(2) yes H663 . C66 . H662 . 109.476 no H663 . C66 . H661 . 109.476 no H662 . C66 . H661 . 109.476 no H663 . C66 . C65 . 109.467 no H662 . C66 . C65 . 109.467 no H661 . C66 . C65 . 109.466 no H673 . C67 . H672 . 109.476 no H673 . C67 . H671 . 109.476 no H672 . C67 . H671 . 109.476 no H673 . C67 . C65 . 109.467 no H672 . C67 . C65 . 109.467 no H671 . C67 . C65 . 109.467 no H683 . C68 . H682 . 109.476 no H683 . C68 . H681 . 109.476 no H682 . C68 . H681 . 109.476 no H683 . C68 . C65 . 109.467 no H682 . C68 . C65 . 109.467 no H681 . C68 . C65 . 109.467 no _chemical_name_common Sm(O2NNMe2)(HO2NNMe2) ##end data_Compound_3Me _database_code_depnum_ccdc_archive 'CCDC 657440' _chemical_name_systematic ; Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12) ; _publ_section_exptl_refinement ; Crystals of ADSCW65 contain two indepndent molecules of Sm(O2N)(HO2N) in the asymmetric unit along with three pentane molecules of crystallization. One t-butyl group of each Sm complex exhibited disorder and was modelled appropriately. One of the three pentanes of crystallization appears to have full chemical ocupancy, the others were best modelled with occupancy factors of 0.35 and 0.30. All three were refined in an isotropic approxmination subject to soft restraints on C-C-C angles and/or C-C distances. C-H and N-H atoms were placed geometrically between successive refinement cycles. The largest peaks and troughs in the final Fourier difference map were close to the pentane molecules of crystallization. ; _chemical_melting_point ? _cell_length_a 24.9701(2) _cell_length_b 19.7923(2) _cell_length_c 31.0532(3) _cell_angle_alpha 90 _cell_angle_beta 106.5226(3) _cell_angle_gamma 90 _cell_volume 14713.3(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Sm -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070 2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 8 _chemical_formula_sum 'C70.125 H112.90 N2 O4 Sm1' _chemical_formula_moiety 'C66 H103 N2 O4 Sm1, 0.825 (C5 H12)' _chemical_compound_source ? _chemical_formula_weight 1198.48 _cell_measurement_reflns_used 23561 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_min 0.15 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.20 _exptl_crystal_density_diffrn 1.082 _exptl_crystal_density_meas ? _exptl_crystal_F_000 5133.202 _exptl_absorpt_coefficient_mu 0.840 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_T_max 0.88 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 34731 _reflns_number_total 32041 _diffrn_reflns_av_R_equivalents 0.09 _diffrn_reflns_theta_min 0.851 _diffrn_reflns_theta_max 28.662 _diffrn_measured_fraction_theta_max 0.846 _diffrn_reflns_theta_full 25.509 _diffrn_measured_fraction_theta_full 0.979 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 38 _reflns_limit_h_min -31 _reflns_limit_h_max 30 _reflns_limit_k_min 0 _reflns_limit_k_max 26 _reflns_limit_l_min 0 _reflns_limit_l_max 39 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.39 _refine_diff_density_max 1.13 _refine_ls_number_reflns 22589 _refine_ls_number_restraints 62 _refine_ls_number_parameters 1357 _refine_ls_wR_factor_ref 0.0882 _refine_ls_goodness_of_fit_ref 0.9471 _refine_ls_R_factor_all 0.1251 _refine_ls_wR_factor_all 0.1269 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 22589 _refine_ls_R_factor_gt 0.0825 _refine_ls_wR_factor_gt 0.082 _refine_ls_shift/su_max 0.007 _refine_ls_extinction_method None _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 5.19 -0.849 2.17 0.572 -1.04 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Sm1 Sm 0.762037(12) 1.204640(14) 0.786913(10) 0.0141 1.0000 Uani . U . . . . N1 N 0.7476(2) 1.2631(2) 0.70937(17) 0.0164 1.0000 Uani . U . . . . N2 N 0.7179(2) 1.0297(2) 0.80886(17) 0.0173 1.0000 Uani . U . . . . O1 O 0.81384(18) 1.1436(2) 0.75389(16) 0.0209 1.0000 Uani . U . . . . O2 O 0.77318(18) 1.3116(2) 0.80338(15) 0.0181 1.0000 Uani . U . . . . O3 O 0.79165(19) 1.1391(2) 0.84746(15) 0.0209 1.0000 Uani . U . . . . O4 O 0.67600(17) 1.1675(2) 0.77795(15) 0.0192 1.0000 Uani . U . . . . C1 C 0.6892(2) 1.2876(3) 0.6943(2) 0.0193 1.0000 Uani . U . . . . C2 C 0.6714(3) 1.3265(4) 0.6492(2) 0.0308 1.0000 Uani . U . . . . C3 C 0.6193(4) 1.3690(5) 0.6466(3) 0.0494 1.0000 Uani . U . . . . C4 C 0.8445(3) 1.1593(3) 0.7258(2) 0.0188 1.0000 Uani . U . . . . C5 C 0.9031(3) 1.1435(3) 0.7358(2) 0.0199 1.0000 Uani . U . . . . C6 C 0.9296(3) 1.1631(3) 0.7044(2) 0.0251 1.0000 Uani . U . . . . C7 C 0.9049(3) 1.1964(4) 0.6639(2) 0.0291 1.0000 Uani . U . . . . C8 C 0.8485(3) 1.2123(3) 0.6556(2) 0.0239 1.0000 Uani . U . . . . C9 C 0.8184(3) 1.1935(3) 0.6857(2) 0.0200 1.0000 Uani . U . . . . C10 C 0.7579(3) 1.2143(3) 0.6762(2) 0.0207 1.0000 Uani . U . . . . C11 C 0.9346(3) 1.1088(3) 0.7799(2) 0.0250 1.0000 Uani . U . . . . C12 C 0.9278(3) 1.1487(4) 0.8204(2) 0.0326 1.0000 Uani . U . . . . C13 C 0.9124(3) 1.0365(3) 0.7823(3) 0.0291 1.0000 Uani . U . . . . C14 C 0.9975(3) 1.1037(4) 0.7857(3) 0.0372 1.0000 Uani . U . . . . C15 C 0.9408(4) 1.2197(5) 0.6350(3) 0.0480 1.0000 Uani . U . . . . C16 C 0.9709(6) 1.2849(5) 0.6562(5) 0.0762 1.0000 Uani . U . . . . C17 C 0.9043(6) 1.2352(9) 0.5870(4) 0.0903 1.0000 Uani . U . . . . C18 C 0.9834(5) 1.1682(6) 0.6322(4) 0.0633 1.0000 Uani . U . . . . C19 C 0.7687(3) 1.3727(3) 0.7850(2) 0.0193 1.0000 Uani . U . . . . C20 C 0.7578(3) 1.4313(3) 0.8077(2) 0.0207 1.0000 Uani . U . . . . C21 C 0.7483(3) 1.4934(3) 0.7841(2) 0.0248 1.0000 Uani . U . . . . C22 C 0.7523(3) 1.4998(3) 0.7399(2) 0.0247 1.0000 Uani . U . . . . C23 C 0.7660(3) 1.4425(3) 0.7200(2) 0.0230 1.0000 Uani . U . . . . C24 C 0.7738(2) 1.3801(3) 0.7412(2) 0.0169 1.0000 Uani . U . . . . C25 C 0.7892(2) 1.3200(3) 0.7173(2) 0.0177 1.0000 Uani . U . . . . C26 C 0.7546(3) 1.4281(3) 0.8568(2) 0.0267 1.0000 Uani . U . . . . C27 C 0.8097(3) 1.4003(4) 0.8872(2) 0.0363 1.0000 Uani . U . . . . C28 C 0.7056(4) 1.3824(4) 0.8593(3) 0.0418 1.0000 Uani . U . . . . C29 C 0.7456(4) 1.4969(4) 0.8751(3) 0.0462 1.0000 Uani . U . . . . C30 C 0.7398(4) 1.5669(4) 0.7133(3) 0.0394 1.0000 Uani . U . . . . C31 C 0.6878(5) 1.5563(5) 0.6734(3) 0.0598 1.0000 Uani . U . . . . C32 C 0.7286(5) 1.6250(4) 0.7427(3) 0.0513 1.0000 Uani . U . . . . C33 C 0.7889(5) 1.5861(4) 0.6960(4) 0.0586 1.0000 Uani . U . . . . C34 C 0.6921(3) 0.9839(3) 0.8369(2) 0.0260 1.0000 Uani . U . . . . C35 C 0.6599(3) 1.0215(4) 0.8637(3) 0.0339 1.0000 Uani . U . . . . C36 C 0.6951(4) 1.0670(5) 0.9001(3) 0.0494 1.0000 Uani . U . . . . C37 C 0.8209(3) 1.0910(3) 0.8743(2) 0.0192 1.0000 Uani . U . . . . C38 C 0.8561(3) 1.1028(3) 0.9176(2) 0.0230 1.0000 Uani . U . . . . C39 C 0.8819(3) 1.0478(3) 0.9431(2) 0.0277 1.0000 Uani . U . . . . C40 C 0.8752(3) 0.9809(3) 0.9284(2) 0.0282 1.0000 Uani . U . . . . C41 C 0.8413(3) 0.9700(3) 0.8850(2) 0.0219 1.0000 Uani . U . . . . C42 C 0.8148(2) 1.0232(3) 0.8582(2) 0.0193 1.0000 Uani . U . . . . C43 C 0.7778(2) 1.0115(3) 0.8119(2) 0.0202 1.0000 Uani . U . . . . C44 C 0.8651(3) 1.1758(3) 0.9371(2) 0.0292 1.0000 Uani . U . . . . C45 C 0.8096(4) 1.2043(4) 0.9416(3) 0.0447 1.0000 Uani . U . . . . C46 C 0.8880(3) 1.2228(4) 0.9077(3) 0.0310 1.0000 Uani . U . . . . C47 C 0.9072(5) 1.1768(5) 0.9837(3) 0.0560 1.0000 Uani . U . . . . C48 C 0.9045(3) 0.9201(4) 0.9567(3) 0.0414 1.0000 Uani . U . . . . C49 C 0.9471(5) 0.8893(5) 0.9358(4) 0.0650 1.0000 Uani . U . . . . C50 C 0.9337(4) 0.9409(5) 1.0052(3) 0.0530 1.0000 Uani . U . . . . C51 C 0.8602(5) 0.8662(6) 0.9576(5) 0.0818 1.0000 Uani . U . . . . C52 C 0.6277(2) 1.1335(3) 0.7688(2) 0.0174 1.0000 Uani . U . . . . C53 C 0.5768(3) 1.1618(3) 0.7721(2) 0.0210 1.0000 Uani . U . . . . C54 C 0.5295(3) 1.1211(3) 0.7610(3) 0.0261 1.0000 Uani . U . . . . C55 C 0.5286(3) 1.0531(3) 0.7477(3) 0.0299 1.0000 Uani . U . . . . C56 C 0.5791(3) 1.0255(3) 0.7468(2) 0.0254 1.0000 Uani . U . . . . C57 C 0.6279(3) 1.0645(3) 0.7576(2) 0.0200 1.0000 Uani . U . . . . C58 C 0.6833(3) 1.0330(3) 0.7603(2) 0.0219 1.0000 Uani . U . . . . C59 C 0.5749(3) 1.2338(3) 0.7903(3) 0.0280 1.0000 Uani . U . . . . C60 C 0.6133(4) 1.2374(4) 0.8389(3) 0.0376 1.0000 Uani . U . . . . C61 C 0.5937(3) 1.2855(3) 0.7612(3) 0.0361 1.0000 Uani . U . . . . C62 C 0.5157(4) 1.2534(4) 0.7914(3) 0.0445 1.0000 Uani . U . . . . C63 C 0.4757(3) 1.0089(4) 0.7378(3) 0.0426 1.0000 Uani . U . . . . C64 C 0.4277(8) 1.0448(10) 0.7498(7) 0.046(2) 0.5000 Uiso . U . . . . C641 C 0.4220(8) 1.0533(10) 0.7259(7) 0.046(2) 0.5000 Uiso . U . . . . C65 C 0.4682(4) 0.9712(6) 0.6938(4) 0.0609 1.0000 Uani . U . . . . C66 C 0.4852(5) 0.9549(6) 0.7753(4) 0.0648 1.0000 Uani . U . . . . Sm101 Sm 0.725154(12) 0.844118(14) 0.624466(10) 0.0140 1.0000 Uani . U . . . . O101 O 0.74894(18) 0.8711(2) 0.69649(15) 0.0234 1.0000 Uani . U . . . . O102 O 0.69422(17) 0.7442(2) 0.60097(16) 0.0222 1.0000 Uani . U . . . . O103 O 0.81187(17) 0.8598(2) 0.62286(15) 0.0216 1.0000 Uani . U . . . . O104 O 0.70414(18) 0.9273(2) 0.57536(15) 0.0216 1.0000 Uani . U . . . . N101 N 0.6297(2) 0.8370(2) 0.64538(19) 0.0197 1.0000 Uani . U . . . . N102 N 0.8064(2) 1.0019(2) 0.61954(18) 0.0179 1.0000 Uani . U . . . . C101 C 0.5773(3) 0.8567(3) 0.6111(2) 0.0248 1.0000 Uani . U . . . . C102 C 0.5735(3) 0.9315(4) 0.5993(3) 0.0337 1.0000 Uani . U . . . . C103 C 0.5190(4) 0.9477(5) 0.5638(3) 0.0487 1.0000 Uani . U . . . . C104 C 0.7331(3) 0.8477(3) 0.7319(2) 0.0287 1.0000 Uani . . . . . . C105 C 0.7704(3) 0.8192(3) 0.7701(3) 0.0292 1.0000 Uani . U . . . . C106 C 0.7487(3) 0.7964(4) 0.8045(3) 0.0342 1.0000 Uani . U . . . . C107 C 0.6925(4) 0.8000(5) 0.8028(3) 0.0424 1.0000 Uani . U . . . . C108 C 0.6563(3) 0.8267(4) 0.7644(3) 0.0336 1.0000 Uani . U . . . . C109 C 0.6757(3) 0.8510(3) 0.7291(3) 0.0272 1.0000 Uani . U . . . . C110 C 0.6354(3) 0.8783(3) 0.6877(2) 0.0232 1.0000 Uani . U . . . . C111 C 0.8328(3) 0.8097(3) 0.7734(2) 0.0284 1.0000 Uani . U . . . . C112 C 0.8396(3) 0.7693(4) 0.7329(3) 0.0387 1.0000 Uani . U . . . . C113 C 0.8618(3) 0.8786(3) 0.7748(2) 0.0279 1.0000 Uani . U . . . . C114 C 0.8644(4) 0.7705(5) 0.8161(3) 0.0444 1.0000 Uani . U . . . . C115 C 0.6718(5) 0.7714(6) 0.8413(4) 0.0585 1.0000 Uani . U . . . . C116 C 0.7077(6) 0.7942(7) 0.8856(4) 0.0724(15) 1.0000 Uiso . U . . . . C117 C 0.6799(5) 0.6932(7) 0.8406(4) 0.0724(15) 1.0000 Uiso . U . . . . C118 C 0.6129(6) 0.8000(7) 0.8387(4) 0.0724(15) 1.0000 Uiso . U . . . . C119 C 0.6482(2) 0.7066(3) 0.5922(2) 0.0172 1.0000 Uani . U . . . . C120 C 0.6355(3) 0.6558(3) 0.5578(2) 0.0190 1.0000 Uani . U . . . . C121 C 0.5863(3) 0.6184(3) 0.5519(2) 0.0217 1.0000 Uani . U . . . . C122 C 0.5499(3) 0.6275(3) 0.5780(2) 0.0220 1.0000 Uani . U . . . . C123 C 0.5625(3) 0.6776(3) 0.6104(2) 0.0222 1.0000 Uani . U . . . . C124 C 0.6109(3) 0.7165(3) 0.6180(2) 0.0178 1.0000 Uani . U . . . . C125 C 0.6253(3) 0.7645(3) 0.6571(2) 0.0212 1.0000 Uani . U . . . . C126 C 0.6766(3) 0.6413(3) 0.5301(2) 0.0255 1.0000 Uani . U . . . . C127 C 0.7317(3) 0.6162(4) 0.5610(3) 0.0334 1.0000 Uani . U . . . . C128 C 0.6864(4) 0.7053(4) 0.5053(3) 0.0365 1.0000 Uani . U . . . . C129 C 0.6533(3) 0.5863(4) 0.4938(3) 0.0354 1.0000 Uani . U . . . . C130 C 0.4979(3) 0.5823(4) 0.5706(3) 0.0305 1.0000 Uani . U . . . . C131 C 0.5182(4) 0.5086(4) 0.5844(3) 0.0458 1.0000 Uani . U . . . . C132 C 0.4609(4) 0.6028(5) 0.5998(4) 0.0508 1.0000 Uani . U . . . . C133 C 0.4637(4) 0.5834(5) 0.5214(3) 0.0529 1.0000 Uani . U . . . . C134 C 0.8374(3) 1.0413(3) 0.5929(2) 0.0262 1.0000 Uani . U . . . . C135 C 0.8327(5) 1.0083(7) 0.5477(4) 0.0703 1.0000 Uani . U . . . . C136 C 0.8628(6) 1.0466(8) 0.5204(4) 0.0837 1.0000 Uani . U . . . . C137 C 0.8676(2) 0.8706(3) 0.6365(2) 0.0185 1.0000 Uani . U . . . . C138 C 0.9067(3) 0.8247(3) 0.6284(2) 0.0215 1.0000 Uani . U . . . . C139 C 0.9637(3) 0.8406(4) 0.6456(2) 0.0259 1.0000 Uani . U . . . . C140 C 0.9833(3) 0.8996(4) 0.6695(2) 0.0247 1.0000 Uani . U . . . . C141 C 0.9439(3) 0.9448(4) 0.6758(2) 0.0242 1.0000 Uani . U . . . . C142 C 0.8869(2) 0.9317(3) 0.65951(19) 0.0187 1.0000 Uani . U . . . . C143 C 0.8440(2) 0.9808(3) 0.6656(2) 0.0208 1.0000 Uani . U . . . . C144 C 0.8878(3) 0.7586(4) 0.6014(2) 0.0267 1.0000 Uani . U . . . . C145 C 0.8470(3) 0.7746(4) 0.5551(3) 0.0356 1.0000 Uani . U . . . . C146 C 0.8599(3) 0.7114(4) 0.6279(3) 0.0352 1.0000 Uani . U . . . . C147 C 0.9367(3) 0.7205(4) 0.5922(3) 0.0413 1.0000 Uani . U . . . . C148 C 1.0461(3) 0.9136(4) 0.6900(3) 0.0365 1.0000 Uani . U . . . . C149 C 1.0611(4) 0.9826(5) 0.6748(4) 0.0620 1.0000 Uani . U . . . . C150 C 1.0598(4) 0.9131(6) 0.7412(3) 0.0610 1.0000 Uani . U . . . . C151 C 1.0821(3) 0.8610(5) 0.6761(4) 0.0499 1.0000 Uani . U . . . . C152 C 0.6932(3) 0.9863(3) 0.5539(2) 0.0201 1.0000 Uani . U . . . . C153 C 0.6635(3) 0.9924(3) 0.5081(2) 0.0212 1.0000 Uani . U . . . . C154 C 0.6507(3) 1.0570(3) 0.4899(2) 0.0250 1.0000 Uani . U . . . . C155 C 0.6679(3) 1.1158(3) 0.5142(2) 0.0257 1.0000 Uani . U . . . . C156 C 0.7021(3) 1.1089(3) 0.5586(2) 0.0239 1.0000 Uani . U . . . . C157 C 0.7142(2) 1.0455(3) 0.5779(2) 0.0199 1.0000 Uani . U . . . . C158 C 0.7542(3) 1.0373(3) 0.6234(2) 0.0217 1.0000 Uani . U . . . . C159 C 0.6480(3) 0.9291(4) 0.4778(2) 0.0258 1.0000 Uani . U . . . . C160 C 0.7019(3) 0.8910(4) 0.4784(2) 0.0302 1.0000 Uani . U . . . . C161 C 0.6082(3) 0.8825(4) 0.4943(3) 0.0346 1.0000 Uani . U . . . . C162 C 0.6184(3) 0.9474(4) 0.4285(2) 0.0350 1.0000 Uani . U . . . . C163 C 0.6548(4) 1.1870(4) 0.4930(3) 0.0372 1.0000 Uani . U . . . . C164 C 0.6388(7) 1.2343(6) 0.5250(4) 0.0856 1.0000 Uani . U . . . . C165 C 0.6087(6) 1.1835(6) 0.4488(4) 0.0836 1.0000 Uani . U . . . . C166 C 0.7066(6) 1.2145(6) 0.4827(5) 0.0794 1.0000 Uani . U . . . . C201 C 0.6115(4) 0.3949(6) 0.1377(4) 0.071(2) 1.0000 Uiso D U . . . . C202 C 0.5549(5) 0.3668(6) 0.1374(4) 0.0719(17) 1.0000 Uiso D U . . . . C203 C 0.5402(5) 0.3089(5) 0.1028(4) 0.0683(15) 1.0000 Uiso D U . . . . C204 C 0.4918(4) 0.2657(5) 0.1067(3) 0.0535(9) 1.0000 Uiso D U . . . . C205 C 0.4794(5) 0.2114(6) 0.0707(4) 0.0660(17) 1.0000 Uiso D U . . . . C301 C -0.0212(16) 0.393(2) -0.0373(11) 0.072(5) 0.3000 Uiso D U . . . . C302 C 0.0141(14) 0.403(2) 0.0115(11) 0.073(5) 0.3000 Uiso D U . . . . C303 C 0.0687(14) 0.363(2) 0.0281(12) 0.072(5) 0.3000 Uiso D U . . . . C304 C 0.1085(14) 0.382(2) 0.0744(12) 0.072(5) 0.3000 Uiso D U . . . . C305 C 0.1589(15) 0.335(2) 0.0786(15) 0.072(5) 0.3000 Uiso D U . . . . C401 C 0.9009(13) 0.0119(19) 0.1240(11) 0.077(5) 0.3500 Uiso D U . . . . C402 C 0.8594(12) 0.0460(18) 0.0834(9) 0.077(5) 0.3500 Uiso D U . . . . C403 C 0.8105(11) 0.0731(17) 0.0988(9) 0.078(4) 0.3500 Uiso D U . . . . C404 C 0.7745(11) 0.1252(13) 0.0665(11) 0.077(5) 0.3500 Uiso D U . . . . C405 C 0.7261(13) 0.0861(18) 0.0349(11) 0.077(5) 0.3500 Uiso D U . . . . H11 H 0.6834 1.3183 0.7181 0.0222 1.0000 Uiso . . . . . . H12 H 0.6642 1.2474 0.6913 0.0222 1.0000 Uiso . . . . . . H21 H 0.7025 1.3569 0.6470 0.0357 1.0000 Uiso . . . . . . H22 H 0.6628 1.2935 0.6238 0.0357 1.0000 Uiso . . . . . . H31 H 0.6080 1.3940 0.6175 0.0585 1.0000 Uiso . . . . . . H32 H 0.6277 1.4021 0.6720 0.0585 1.0000 Uiso . . . . . . H33 H 0.5881 1.3387 0.6488 0.0585 1.0000 Uiso . . . . . . H61 H 0.9703 1.1526 0.7113 0.0312 1.0000 Uiso . . . . . . H81 H 0.8290 1.2376 0.6276 0.0295 1.0000 Uiso . . . . . . H101 H 0.7459 1.2356 0.6458 0.0251 1.0000 Uiso . . . . . . H102 H 0.7351 1.1729 0.6765 0.0251 1.0000 Uiso . . . . . . H121 H 0.9487 1.1253 0.8487 0.0373 1.0000 Uiso . . . . . . H122 H 0.9431 1.1953 0.8200 0.0373 1.0000 Uiso . . . . . . H123 H 0.8874 1.1514 0.8188 0.0373 1.0000 Uiso . . . . . . H131 H 0.9336 1.0150 0.8113 0.0353 1.0000 Uiso . . . . . . H132 H 0.8719 1.0384 0.7805 0.0353 1.0000 Uiso . . . . . . H133 H 0.9176 1.0092 0.7566 0.0353 1.0000 Uiso . . . . . . H141 H 1.0161 1.0808 0.8149 0.0434 1.0000 Uiso . . . . . . H142 H 1.0135 1.1500 0.7857 0.0434 1.0000 Uiso . . . . . . H143 H 1.0040 1.0768 0.7604 0.0434 1.0000 Uiso . . . . . . H161 H 0.9951 1.3016 0.6377 0.1011 1.0000 Uiso . . . . . . H162 H 0.9946 1.2751 0.6874 0.1011 1.0000 Uiso . . . . . . H163 H 0.9427 1.3201 0.6571 0.1011 1.0000 Uiso . . . . . . H171 H 0.9287 1.2506 0.5683 0.1148 1.0000 Uiso . . . . . . H172 H 0.8770 1.2717 0.5881 0.1148 1.0000 Uiso . . . . . . H173 H 0.8837 1.1935 0.5735 0.1148 1.0000 Uiso . . . . . . H181 H 1.0061 1.1856 0.6127 0.0849 1.0000 Uiso . . . . . . H182 H 1.0085 1.1587 0.6630 0.0849 1.0000 Uiso . . . . . . H183 H 0.9641 1.1255 0.6189 0.0849 1.0000 Uiso . . . . . . H211 H 0.7384 1.5340 0.7993 0.0313 1.0000 Uiso . . . . . . H231 H 0.7703 1.4461 0.6891 0.0279 1.0000 Uiso . . . . . . H251 H 0.8261 1.3024 0.7359 0.0220 1.0000 Uiso . . . . . . H252 H 0.7926 1.3355 0.6875 0.0220 1.0000 Uiso . . . . . . H271 H 0.8076 1.3982 0.9189 0.0419 1.0000 Uiso . . . . . . H272 H 0.8411 1.4307 0.8857 0.0419 1.0000 Uiso . . . . . . H273 H 0.8163 1.3540 0.8770 0.0419 1.0000 Uiso . . . . . . H281 H 0.7037 1.3805 0.8911 0.0545 1.0000 Uiso . . . . . . H282 H 0.6698 1.4013 0.8396 0.0545 1.0000 Uiso . . . . . . H283 H 0.7114 1.3359 0.8490 0.0545 1.0000 Uiso . . . . . . H291 H 0.7439 1.4919 0.9068 0.0570 1.0000 Uiso . . . . . . H292 H 0.7774 1.5274 0.8745 0.0570 1.0000 Uiso . . . . . . H293 H 0.7098 1.5167 0.8562 0.0570 1.0000 Uiso . . . . . . H311 H 0.6789 1.5991 0.6557 0.0682 1.0000 Uiso . . . . . . H312 H 0.6555 1.5434 0.6847 0.0682 1.0000 Uiso . . . . . . H313 H 0.6951 1.5195 0.6538 0.0682 1.0000 Uiso . . . . . . H321 H 0.7207 1.6674 0.7245 0.0650 1.0000 Uiso . . . . . . H322 H 0.7622 1.6318 0.7690 0.0650 1.0000 Uiso . . . . . . H323 H 0.6957 1.6134 0.7536 0.0650 1.0000 Uiso . . . . . . H331 H 0.7805 1.6294 0.6789 0.0781 1.0000 Uiso . . . . . . H332 H 0.8231 1.5918 0.7220 0.0781 1.0000 Uiso . . . . . . H333 H 0.7955 1.5496 0.6758 0.0781 1.0000 Uiso . . . . . . H341 H 0.7228 0.9580 0.8582 0.0320 1.0000 Uiso . . . . . . H342 H 0.6661 0.9518 0.8162 0.0320 1.0000 Uiso . . . . . . H351 H 0.6410 0.9876 0.8782 0.0435 1.0000 Uiso . . . . . . H352 H 0.6311 1.0500 0.8425 0.0435 1.0000 Uiso . . . . . . H361 H 0.6707 1.0899 0.9161 0.0629 1.0000 Uiso . . . . . . H362 H 0.7239 1.0393 0.9219 0.0629 1.0000 Uiso . . . . . . H363 H 0.7140 1.1018 0.8862 0.0629 1.0000 Uiso . . . . . . H391 H 0.9068 1.0567 0.9739 0.0318 1.0000 Uiso . . . . . . H411 H 0.8357 0.9229 0.8729 0.0258 1.0000 Uiso . . . . . . H431 H 0.7909 1.0400 0.7903 0.0239 1.0000 Uiso . . . . . . H432 H 0.7796 0.9627 0.8040 0.0239 1.0000 Uiso . . . . . . H451 H 0.8157 1.2512 0.9541 0.0571 1.0000 Uiso . . . . . . H452 H 0.7955 1.1749 0.9622 0.0571 1.0000 Uiso . . . . . . H453 H 0.7815 1.2054 0.9114 0.0571 1.0000 Uiso . . . . . . H461 H 0.8933 1.2690 0.9212 0.0359 1.0000 Uiso . . . . . . H462 H 0.9248 1.2051 0.9056 0.0359 1.0000 Uiso . . . . . . H463 H 0.8611 1.2249 0.8769 0.0359 1.0000 Uiso . . . . . . H471 H 0.9122 1.2242 0.9953 0.0602 1.0000 Uiso . . . . . . H472 H 0.9440 1.1590 0.9817 0.0602 1.0000 Uiso . . . . . . H473 H 0.8933 1.1479 1.0046 0.0602 1.0000 Uiso . . . . . . H491 H 0.9657 0.8500 0.9544 0.0717 1.0000 Uiso . . . . . . H492 H 0.9757 0.9239 0.9346 0.0717 1.0000 Uiso . . . . . . H493 H 0.9277 0.8735 0.9047 0.0717 1.0000 Uiso . . . . . . H501 H 0.9523 0.9005 1.0225 0.0579 1.0000 Uiso . . . . . . H502 H 0.9626 0.9761 1.0053 0.0579 1.0000 Uiso . . . . . . H503 H 0.9057 0.9596 1.0193 0.0579 1.0000 Uiso . . . . . . H511 H 0.8787 0.8265 0.9757 0.0868 1.0000 Uiso . . . . . . H512 H 0.8319 0.8858 0.9711 0.0868 1.0000 Uiso . . . . . . H513 H 0.8413 0.8511 0.9261 0.0868 1.0000 Uiso . . . . . . H541 H 0.4936 1.1416 0.7627 0.0314 1.0000 Uiso . . . . . . H561 H 0.5809 0.9770 0.7383 0.0295 1.0000 Uiso . . . . . . H581 H 0.7032 1.0607 0.7427 0.0261 1.0000 Uiso . . . . . . H582 H 0.6775 0.9862 0.7476 0.0261 1.0000 Uiso . . . . . . H601 H 0.6123 1.2840 0.8510 0.0474 1.0000 Uiso . . . . . . H602 H 0.6525 1.2260 0.8393 0.0474 1.0000 Uiso . . . . . . H603 H 0.6001 1.2043 0.8581 0.0474 1.0000 Uiso . . . . . . H611 H 0.5921 1.3318 0.7736 0.0467 1.0000 Uiso . . . . . . H612 H 0.6329 1.2753 0.7610 0.0467 1.0000 Uiso . . . . . . H613 H 0.5684 1.2833 0.7298 0.0467 1.0000 Uiso . . . . . . H621 H 0.5161 1.3004 0.8034 0.0577 1.0000 Uiso . . . . . . H622 H 0.5027 1.2213 0.8111 0.0577 1.0000 Uiso . . . . . . H623 H 0.4897 1.2514 0.7602 0.0577 1.0000 Uiso . . . . . . H651 H 0.4339 0.9425 0.6875 0.0716 1.0000 Uiso . . . . . . H652 H 0.4645 1.0043 0.6688 0.0716 1.0000 Uiso . . . . . . H653 H 0.5016 0.9417 0.6962 0.0716 1.0000 Uiso . . . . . . H661 H 0.4514 0.9253 0.7699 0.0757 1.0000 Uiso . . . . . . H662 H 0.4918 0.9777 0.8052 0.0757 1.0000 Uiso . . . . . . H663 H 0.5184 0.9266 0.7754 0.0757 1.0000 Uiso . . . . . . H1011 H 0.5451 0.8448 0.6228 0.0297 1.0000 Uiso . . . . . . H1012 H 0.5747 0.8303 0.5831 0.0297 1.0000 Uiso . . . . . . H1021 H 0.5755 0.9584 0.6270 0.0405 1.0000 Uiso . . . . . . H1022 H 0.6055 0.9440 0.5875 0.0405 1.0000 Uiso . . . . . . H1031 H 0.5176 0.9971 0.5567 0.0567 1.0000 Uiso . . . . . . H1032 H 0.4867 0.9356 0.5754 0.0567 1.0000 Uiso . . . . . . H1033 H 0.5167 0.9212 0.5359 0.0567 1.0000 Uiso . . . . . . H1061 H 0.7752 0.7764 0.8320 0.0412 1.0000 Uiso . . . . . . H1081 H 0.6155 0.8287 0.7617 0.0425 1.0000 Uiso . . . . . . H1101 H 0.6479 0.9248 0.6825 0.0292 1.0000 Uiso . . . . . . H1102 H 0.5978 0.8809 0.6931 0.0292 1.0000 Uiso . . . . . . H1121 H 0.8802 0.7637 0.7356 0.0466 1.0000 Uiso . . . . . . H1122 H 0.8211 0.7942 0.7045 0.0466 1.0000 Uiso . . . . . . H1123 H 0.8219 0.7238 0.7322 0.0466 1.0000 Uiso . . . . . . H1131 H 0.9021 0.8715 0.7769 0.0337 1.0000 Uiso . . . . . . H1132 H 0.8586 0.9046 0.8016 0.0337 1.0000 Uiso . . . . . . H1133 H 0.8434 0.9044 0.7468 0.0337 1.0000 Uiso . . . . . . H1141 H 0.9045 0.7654 0.8169 0.0515 1.0000 Uiso . . . . . . H1142 H 0.8619 0.7958 0.8433 0.0515 1.0000 Uiso . . . . . . H1143 H 0.8473 0.7247 0.8158 0.0515 1.0000 Uiso . . . . . . H1161 H 0.6933 0.7750 0.9099 0.0867 1.0000 Uiso . . . . . . H1162 H 0.7071 0.8447 0.8870 0.0867 1.0000 Uiso . . . . . . H1163 H 0.7468 0.7784 0.8896 0.0867 1.0000 Uiso . . . . . . H1171 H 0.6671 0.6719 0.8652 0.0867 1.0000 Uiso . . . . . . H1172 H 0.7204 0.6826 0.8452 0.0867 1.0000 Uiso . . . . . . H1173 H 0.6576 0.6747 0.8109 0.0867 1.0000 Uiso . . . . . . H1181 H 0.6000 0.7811 0.8639 0.0867 1.0000 Uiso . . . . . . H1182 H 0.6148 0.8504 0.8412 0.0867 1.0000 Uiso . . . . . . H1183 H 0.5860 0.7869 0.8094 0.0867 1.0000 Uiso . . . . . . H1211 H 0.5769 0.5834 0.5276 0.0264 1.0000 Uiso . . . . . . H1231 H 0.5362 0.6861 0.6288 0.0275 1.0000 Uiso . . . . . . H1251 H 0.6621 0.7504 0.6779 0.0272 1.0000 Uiso . . . . . . H1252 H 0.5957 0.7607 0.6729 0.0272 1.0000 Uiso . . . . . . H1271 H 0.7583 0.6069 0.5429 0.0410 1.0000 Uiso . . . . . . H1272 H 0.7480 0.6516 0.5841 0.0410 1.0000 Uiso . . . . . . H1273 H 0.7253 0.5739 0.5763 0.0410 1.0000 Uiso . . . . . . H1281 H 0.7131 0.6949 0.4875 0.0470 1.0000 Uiso . . . . . . H1282 H 0.7024 0.7417 0.5276 0.0470 1.0000 Uiso . . . . . . H1283 H 0.6501 0.7211 0.4845 0.0470 1.0000 Uiso . . . . . . H1291 H 0.6808 0.5781 0.4765 0.0445 1.0000 Uiso . . . . . . H1292 H 0.6470 0.5435 0.5088 0.0445 1.0000 Uiso . . . . . . H1293 H 0.6171 0.6021 0.4730 0.0445 1.0000 Uiso . . . . . . H1311 H 0.4851 0.4782 0.5799 0.0583 1.0000 Uiso . . . . . . H1312 H 0.5404 0.5080 0.6168 0.0583 1.0000 Uiso . . . . . . H1313 H 0.5420 0.4927 0.5655 0.0583 1.0000 Uiso . . . . . . H1321 H 0.4278 0.5721 0.5937 0.0669 1.0000 Uiso . . . . . . H1322 H 0.4826 0.5995 0.6322 0.0669 1.0000 Uiso . . . . . . H1323 H 0.4478 0.6504 0.5927 0.0669 1.0000 Uiso . . . . . . H1331 H 0.4301 0.5538 0.5172 0.0599 1.0000 Uiso . . . . . . H1332 H 0.4514 0.6307 0.5124 0.0599 1.0000 Uiso . . . . . . H1333 H 0.4870 0.5663 0.5024 0.0599 1.0000 Uiso . . . . . . H1341 H 0.8776 1.0441 0.6105 0.0320 1.0000 Uiso . . . . . . H1342 H 0.8213 1.0879 0.5877 0.0320 1.0000 Uiso . . . . . . H1351 H 0.8489 0.9617 0.5532 0.0906 1.0000 Uiso . . . . . . H1352 H 0.7924 1.0052 0.5305 0.0906 1.0000 Uiso . . . . . . H1361 H 0.8586 1.0227 0.4913 0.1061 1.0000 Uiso . . . . . . H1362 H 0.9034 1.0496 0.5373 0.1061 1.0000 Uiso . . . . . . H1363 H 0.8468 1.0931 0.5146 0.1061 1.0000 Uiso . . . . . . H1391 H 0.9917 0.8077 0.6404 0.0315 1.0000 Uiso . . . . . . H1411 H 0.9567 0.9878 0.6924 0.0297 1.0000 Uiso . . . . . . H1431 H 0.8631 1.0217 0.6819 0.0252 1.0000 Uiso . . . . . . H1432 H 0.8209 0.9591 0.6833 0.0252 1.0000 Uiso . . . . . . H1451 H 0.8353 0.7317 0.5381 0.0410 1.0000 Uiso . . . . . . H1452 H 0.8660 0.8045 0.5379 0.0410 1.0000 Uiso . . . . . . H1453 H 0.8134 0.7983 0.5592 0.0410 1.0000 Uiso . . . . . . H1461 H 0.8478 0.6690 0.6104 0.0416 1.0000 Uiso . . . . . . H1462 H 0.8871 0.7002 0.6575 0.0416 1.0000 Uiso . . . . . . H1463 H 0.8266 0.7345 0.6331 0.0416 1.0000 Uiso . . . . . . H1471 H 0.9227 0.6785 0.5748 0.0498 1.0000 Uiso . . . . . . H1472 H 0.9645 0.7082 0.6213 0.0498 1.0000 Uiso . . . . . . H1473 H 0.9552 0.7500 0.5744 0.0498 1.0000 Uiso . . . . . . H1491 H 1.1019 0.9912 0.6882 0.0719 1.0000 Uiso . . . . . . H1492 H 1.0391 1.0184 0.6848 0.0719 1.0000 Uiso . . . . . . H1493 H 1.0521 0.9834 0.6413 0.0719 1.0000 Uiso . . . . . . H1501 H 1.1005 0.9222 0.7546 0.0691 1.0000 Uiso . . . . . . H1502 H 1.0375 0.9490 0.7510 0.0691 1.0000 Uiso . . . . . . H1503 H 1.0501 0.8681 0.7514 0.0691 1.0000 Uiso . . . . . . H1511 H 1.1224 0.8719 0.6901 0.0591 1.0000 Uiso . . . . . . H1512 H 1.0737 0.8153 0.6864 0.0591 1.0000 Uiso . . . . . . H1513 H 1.0740 0.8610 0.6427 0.0591 1.0000 Uiso . . . . . . H1541 H 0.6280 1.0610 0.4578 0.0305 1.0000 Uiso . . . . . . H1561 H 0.7181 1.1500 0.5763 0.0293 1.0000 Uiso . . . . . . H1581 H 0.7645 1.0828 0.6373 0.0260 1.0000 Uiso . . . . . . H1582 H 0.7364 1.0099 0.6426 0.0260 1.0000 Uiso . . . . . . H1601 H 0.6923 0.8499 0.4589 0.0355 1.0000 Uiso . . . . . . H1602 H 0.7268 0.9212 0.4668 0.0355 1.0000 Uiso . . . . . . H1603 H 0.7216 0.8770 0.5098 0.0355 1.0000 Uiso . . . . . . H1611 H 0.5987 0.8420 0.4743 0.0415 1.0000 Uiso . . . . . . H1612 H 0.6269 0.8676 0.5257 0.0415 1.0000 Uiso . . . . . . H1613 H 0.5732 0.9077 0.4935 0.0415 1.0000 Uiso . . . . . . H1621 H 0.6092 0.9050 0.4102 0.0401 1.0000 Uiso . . . . . . H1622 H 0.6436 0.9762 0.4163 0.0401 1.0000 Uiso . . . . . . H1623 H 0.5832 0.9726 0.4268 0.0401 1.0000 Uiso . . . . . . H1641 H 0.6305 1.2799 0.5108 0.1111 1.0000 Uiso . . . . . . H1642 H 0.6702 1.2379 0.5532 0.1111 1.0000 Uiso . . . . . . H1643 H 0.6048 1.2166 0.5322 0.1111 1.0000 Uiso . . . . . . H1651 H 0.6009 1.2300 0.4358 0.0896 1.0000 Uiso . . . . . . H1652 H 0.5739 1.1649 0.4543 0.0896 1.0000 Uiso . . . . . . H1653 H 0.6206 1.1536 0.4273 0.0896 1.0000 Uiso . . . . . . H1661 H 0.6982 1.2605 0.4690 0.1032 1.0000 Uiso . . . . . . H1662 H 0.7378 1.2177 0.5111 0.1032 1.0000 Uiso . . . . . . H1663 H 0.7175 1.1837 0.4611 0.1032 1.0000 Uiso . . . . . . H2011 H 0.6219 0.4326 0.1599 0.0848 1.0000 Uiso . . . . . . H2012 H 0.6402 0.3583 0.1462 0.0848 1.0000 Uiso . . . . . . H2013 H 0.6098 0.4122 0.1071 0.0848 1.0000 Uiso . . . . . . H2021 H 0.5564 0.3492 0.1680 0.0861 1.0000 Uiso . . . . . . H2022 H 0.5260 0.4032 0.1289 0.0861 1.0000 Uiso . . . . . . H2031 H 0.5738 0.2794 0.1073 0.0819 1.0000 Uiso . . . . . . H2032 H 0.5304 0.3291 0.0721 0.0819 1.0000 Uiso . . . . . . H2041 H 0.5015 0.2440 0.1370 0.0642 1.0000 Uiso . . . . . . H2042 H 0.4580 0.2949 0.1028 0.0642 1.0000 Uiso . . . . . . H2051 H 0.4473 0.1831 0.0735 0.0791 1.0000 Uiso . . . . . . H2052 H 0.5131 0.1821 0.0746 0.0791 1.0000 Uiso . . . . . . H2053 H 0.4696 0.2330 0.0403 0.0791 1.0000 Uiso . . . . . . H3011 H -0.0550 0.4225 -0.0436 0.0861 0.3000 Uiso . . . . . . H3012 H 0.0014 0.4049 -0.0582 0.0861 0.3000 Uiso . . . . . . H3013 H -0.0328 0.3446 -0.0416 0.0861 0.3000 Uiso . . . . . . H3021 H 0.0248 0.4528 0.0148 0.0874 0.3000 Uiso . . . . . . H3022 H -0.0095 0.3925 0.0314 0.0874 0.3000 Uiso . . . . . . H3031 H 0.0900 0.3686 0.0055 0.0865 0.3000 Uiso . . . . . . H3032 H 0.0581 0.3146 0.0294 0.0865 0.3000 Uiso . . . . . . H3041 H 0.1199 0.4302 0.0754 0.0869 0.3000 Uiso . . . . . . H3042 H 0.0907 0.3727 0.0989 0.0869 0.3000 Uiso . . . . . . H3051 H 0.1874 0.3430 0.1080 0.0864 0.3000 Uiso . . . . . . H3052 H 0.1754 0.3441 0.0535 0.0864 0.3000 Uiso . . . . . . H3053 H 0.1462 0.2866 0.0771 0.0864 0.3000 Uiso . . . . . . H4011 H 0.9330 -0.0069 0.1147 0.0930 0.3500 Uiso . . . . . . H4012 H 0.9145 0.0453 0.1485 0.0930 0.3500 Uiso . . . . . . H4013 H 0.8814 -0.0262 0.1350 0.0930 0.3500 Uiso . . . . . . H4021 H 0.8784 0.0838 0.0723 0.0928 0.3500 Uiso . . . . . . H4022 H 0.8452 0.0123 0.0587 0.0928 0.3500 Uiso . . . . . . H4031 H 0.8263 0.0956 0.1289 0.0933 0.3500 Uiso . . . . . . H4032 H 0.7865 0.0346 0.1022 0.0933 0.3500 Uiso . . . . . . H4041 H 0.7969 0.1481 0.0489 0.0930 0.3500 Uiso . . . . . . H4042 H 0.7596 0.1596 0.0837 0.0930 0.3500 Uiso . . . . . . H4051 H 0.7014 0.1179 0.0133 0.0924 0.3500 Uiso . . . . . . H4052 H 0.7413 0.0514 0.0182 0.0924 0.3500 Uiso . . . . . . H4053 H 0.7040 0.0629 0.0530 0.0924 0.3500 Uiso . . . . . . H641 H 0.3938 1.0155 0.7429 0.0565 0.5000 Uiso . . . . . . H642 H 0.4388 1.0572 0.7825 0.0565 0.5000 Uiso . . . . . . H643 H 0.4179 1.0881 0.7317 0.0565 0.5000 Uiso . . . . . . H6411 H 0.3877 1.0249 0.7195 0.0565 0.5000 Uiso . . . . . . H6412 H 0.4225 1.0848 0.7518 0.0565 0.5000 Uiso . . . . . . H6413 H 0.4203 1.0823 0.6987 0.0565 0.5000 Uiso . . . . . . H1 H 0.7185 1.0705 0.8198 0.0212 1.0000 Uiso . . . . . . H2 H 0.7953 0.9645 0.6046 0.0217 1.0000 Uiso . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.01502(13) 0.00950(11) 0.01896(13) 0.00091(11) 0.00676(11) 0.00011(10) N1 0.019(2) 0.0124(19) 0.0179(18) -0.0010(13) 0.0050(18) 0.0024(14) N2 0.0156(19) 0.014(2) 0.023(2) 0.0010(18) 0.0060(16) 0.0033(17) O1 0.020(2) 0.0148(18) 0.032(2) 0.0030(15) 0.0138(17) 0.0057(15) O2 0.022(2) 0.0108(12) 0.024(2) -0.0002(13) 0.0101(17) 0.0008(14) O3 0.027(2) 0.0142(17) 0.0208(18) 0.0017(13) 0.0062(16) 0.0029(15) O4 0.0162(14) 0.0165(18) 0.026(2) -0.0002(16) 0.0084(16) -0.0009(13) C1 0.015(2) 0.019(3) 0.022(3) -0.003(2) 0.001(2) -0.0010(19) C2 0.030(3) 0.031(4) 0.028(3) 0.006(3) 0.003(3) 0.010(3) C3 0.035(4) 0.054(5) 0.058(6) 0.017(4) 0.010(4) 0.022(3) C4 0.020(2) 0.014(2) 0.024(3) -0.0033(19) 0.0090(18) 0.000(2) C5 0.018(2) 0.017(2) 0.026(2) -0.0053(19) 0.0094(19) -0.001(2) C6 0.020(3) 0.023(3) 0.035(3) 0.000(2) 0.012(2) -0.003(2) C7 0.034(3) 0.027(3) 0.032(3) 0.002(2) 0.019(2) 0.000(2) C8 0.033(3) 0.016(3) 0.024(3) -0.001(2) 0.012(2) 0.001(2) C9 0.024(2) 0.014(3) 0.023(3) -0.0032(19) 0.0084(19) 0.002(2) C10 0.023(2) 0.019(3) 0.021(2) -0.004(2) 0.007(2) 0.002(2) C11 0.023(2) 0.021(2) 0.030(3) -0.002(2) 0.006(2) 0.006(2) C12 0.033(4) 0.033(3) 0.027(3) -0.007(3) 0.002(3) 0.004(3) C13 0.032(3) 0.022(2) 0.034(4) 0.004(2) 0.011(3) 0.006(2) C14 0.022(2) 0.044(4) 0.043(4) 0.008(3) 0.004(3) 0.008(3) C15 0.051(4) 0.047(4) 0.059(4) 0.020(3) 0.036(3) 0.003(3) C16 0.086(8) 0.045(5) 0.121(9) 0.013(5) 0.068(7) -0.017(4) C17 0.082(7) 0.146(12) 0.059(5) 0.053(6) 0.046(4) 0.011(6) C18 0.068(6) 0.067(5) 0.077(7) 0.005(5) 0.056(5) 0.009(4) C19 0.026(3) 0.0099(17) 0.024(2) -0.0012(17) 0.009(2) 0.002(2) C20 0.022(3) 0.017(2) 0.024(2) -0.0045(17) 0.007(2) 0.001(2) C21 0.029(3) 0.013(2) 0.036(3) -0.0044(19) 0.015(3) 0.006(2) C22 0.030(3) 0.0102(19) 0.036(3) 0.0016(18) 0.013(3) 0.001(2) C23 0.033(3) 0.014(2) 0.023(3) -0.0007(18) 0.009(3) 0.000(2) C24 0.016(3) 0.0134(19) 0.022(2) -0.0004(16) 0.005(2) 0.000(2) C25 0.020(2) 0.014(2) 0.021(3) 0.0026(18) 0.009(2) 0.0020(17) C26 0.034(3) 0.023(3) 0.026(2) -0.007(2) 0.012(2) -0.001(2) C27 0.045(3) 0.038(4) 0.021(3) -0.007(3) 0.003(3) 0.004(3) C28 0.045(4) 0.046(4) 0.045(4) -0.002(4) 0.029(4) -0.009(3) C29 0.071(6) 0.033(3) 0.039(4) -0.012(3) 0.021(4) 0.012(3) C30 0.061(4) 0.015(2) 0.048(4) 0.008(2) 0.025(3) 0.011(3) C31 0.088(5) 0.032(4) 0.051(5) 0.013(3) 0.006(4) 0.016(4) C32 0.092(7) 0.013(3) 0.058(5) 0.004(3) 0.036(5) 0.010(4) C33 0.098(6) 0.020(3) 0.078(7) 0.010(4) 0.057(5) -0.003(4) C34 0.029(3) 0.025(3) 0.027(3) 0.005(2) 0.011(2) -0.002(2) C35 0.034(4) 0.033(4) 0.041(4) 0.000(3) 0.021(3) -0.006(3) C36 0.040(4) 0.068(6) 0.050(5) -0.023(4) 0.028(4) -0.012(4) C37 0.024(3) 0.018(2) 0.017(2) 0.0028(15) 0.0095(19) 0.0033(19) C38 0.028(3) 0.021(2) 0.020(2) 0.0009(17) 0.008(2) 0.000(2) C39 0.034(4) 0.027(2) 0.019(3) 0.003(2) 0.002(2) 0.001(2) C40 0.037(4) 0.024(2) 0.022(2) 0.007(2) 0.005(2) 0.000(2) C41 0.017(3) 0.018(2) 0.029(3) 0.006(2) 0.004(2) 0.001(2) C42 0.017(2) 0.018(2) 0.022(2) 0.0008(18) 0.0048(19) 0.004(2) C43 0.015(2) 0.021(3) 0.024(2) -0.003(2) 0.0043(19) 0.001(2) C44 0.036(3) 0.025(2) 0.025(3) -0.004(2) 0.005(2) 0.001(2) C45 0.051(4) 0.039(4) 0.053(5) -0.024(4) 0.029(4) -0.003(3) C46 0.030(3) 0.023(3) 0.036(3) -0.003(3) 0.004(3) -0.004(3) C47 0.083(6) 0.037(4) 0.030(3) -0.004(3) -0.012(4) 0.003(4) C48 0.038(4) 0.031(3) 0.042(3) 0.012(3) -0.010(3) -0.002(2) C49 0.071(6) 0.048(5) 0.060(5) -0.001(5) -0.007(4) 0.032(4) C50 0.068(6) 0.043(5) 0.034(3) 0.018(3) -0.008(3) 0.003(4) C51 0.075(6) 0.052(6) 0.089(8) 0.048(5) -0.023(5) -0.027(5) C52 0.0145(19) 0.016(2) 0.020(3) 0.000(2) 0.002(2) -0.0004(15) C53 0.018(2) 0.017(2) 0.028(3) 0.001(2) 0.008(2) 0.0015(17) C54 0.018(2) 0.018(2) 0.042(4) 0.002(2) 0.009(3) 0.0019(18) C55 0.020(2) 0.018(2) 0.046(4) -0.001(2) 0.001(3) -0.0009(18) C56 0.025(2) 0.018(3) 0.031(3) -0.008(2) 0.004(3) -0.0005(18) C57 0.021(2) 0.017(2) 0.020(3) -0.001(2) 0.002(2) 0.0023(17) C58 0.021(2) 0.023(3) 0.021(2) -0.005(2) 0.006(2) 0.001(2) C59 0.031(3) 0.020(2) 0.041(3) -0.006(2) 0.023(2) -0.004(2) C60 0.051(4) 0.028(4) 0.039(3) -0.013(3) 0.022(3) -0.013(3) C61 0.046(4) 0.018(3) 0.052(4) 0.007(3) 0.028(4) 0.009(3) C62 0.040(3) 0.028(4) 0.076(6) -0.006(4) 0.034(4) 0.008(3) C63 0.031(3) 0.033(3) 0.060(4) -0.012(2) 0.007(3) -0.0137(18) C65 0.045(5) 0.068(7) 0.065(5) -0.028(4) 0.009(4) -0.027(4) C66 0.055(6) 0.054(5) 0.081(6) 0.009(4) 0.010(5) -0.024(3) Sm101 0.01424(12) 0.01251(12) 0.01619(13) -0.00031(11) 0.00570(10) -0.00163(10) O101 0.0190(19) 0.032(2) 0.0208(14) 0.0110(13) 0.0091(16) -0.0051(17) O102 0.0155(18) 0.0179(16) 0.037(2) -0.0096(16) 0.0135(18) -0.0044(14) O103 0.0133(14) 0.024(2) 0.028(2) -0.0013(17) 0.0070(16) 0.0011(14) O104 0.023(2) 0.0201(17) 0.021(2) 0.0037(14) 0.0049(17) 0.0026(16) N101 0.0161(17) 0.0127(17) 0.031(2) -0.0059(16) 0.0088(16) -0.0006(17) N102 0.015(2) 0.014(2) 0.024(2) 0.0006(18) 0.0046(17) -0.0014(16) C101 0.018(2) 0.024(2) 0.033(3) -0.007(2) 0.007(2) 0.003(2) C102 0.027(3) 0.030(3) 0.044(4) 0.005(3) 0.010(3) 0.006(3) C103 0.038(4) 0.054(5) 0.050(5) 0.010(4) 0.005(3) 0.017(4) C104 0.036(4) 0.022(3) 0.029(3) -0.003(3) 0.010(3) -0.007(3) C105 0.030(2) 0.024(3) 0.035(2) 0.0156(18) 0.011(2) 0.002(2) C106 0.045(3) 0.032(3) 0.026(3) 0.010(3) 0.011(3) -0.006(3) C107 0.044(3) 0.050(4) 0.034(3) -0.005(3) 0.013(2) -0.022(3) C108 0.037(3) 0.029(4) 0.040(3) -0.002(2) 0.020(2) -0.013(3) C109 0.022(3) 0.021(3) 0.042(2) 0.0085(17) 0.014(2) -0.001(2) C110 0.024(3) 0.017(3) 0.032(2) -0.0040(18) 0.013(2) 0.000(2) C111 0.031(3) 0.021(3) 0.033(3) 0.007(2) 0.008(3) 0.002(2) C112 0.035(4) 0.036(4) 0.045(4) -0.008(3) 0.011(3) 0.002(3) C113 0.024(3) 0.025(3) 0.035(4) -0.001(2) 0.009(3) -0.001(2) C114 0.045(4) 0.042(4) 0.042(4) 0.017(3) 0.005(3) 0.010(4) C115 0.066(3) 0.065(2) 0.055(3) 0.010(4) 0.034(3) -0.018(3) C119 0.019(2) 0.011(2) 0.022(3) -0.0015(18) 0.007(2) -0.0019(17) C120 0.021(2) 0.016(2) 0.020(3) -0.0036(18) 0.006(2) -0.0004(18) C121 0.025(3) 0.017(3) 0.024(3) -0.006(2) 0.008(2) -0.005(2) C122 0.021(3) 0.018(2) 0.028(3) -0.005(2) 0.009(2) -0.003(2) C123 0.024(3) 0.018(3) 0.027(3) -0.005(2) 0.011(2) -0.003(2) C124 0.022(3) 0.011(2) 0.021(3) -0.0017(18) 0.009(2) -0.0009(18) C125 0.028(3) 0.015(2) 0.025(3) -0.0054(17) 0.015(2) -0.003(2) C126 0.028(3) 0.026(3) 0.027(3) -0.0088(19) 0.013(2) -0.004(2) C127 0.029(3) 0.034(4) 0.040(4) -0.013(3) 0.013(2) 0.005(3) C128 0.051(4) 0.036(3) 0.032(4) -0.003(3) 0.025(3) -0.006(3) C129 0.034(4) 0.040(4) 0.037(4) -0.020(3) 0.018(3) -0.009(3) C130 0.023(3) 0.026(3) 0.047(3) -0.015(3) 0.015(2) -0.007(2) C131 0.053(5) 0.019(3) 0.073(6) -0.011(3) 0.031(4) -0.013(3) C132 0.041(4) 0.044(4) 0.083(6) -0.027(5) 0.042(4) -0.017(3) C133 0.037(4) 0.058(5) 0.055(4) -0.021(4) -0.001(3) -0.019(4) C134 0.022(3) 0.026(3) 0.032(3) 0.001(2) 0.010(3) -0.006(2) C135 0.089(8) 0.093(8) 0.044(5) -0.018(5) 0.044(6) -0.021(6) C136 0.093(9) 0.119(11) 0.052(6) 0.002(7) 0.041(6) -0.021(8) C137 0.0137(17) 0.026(2) 0.018(3) 0.000(2) 0.007(2) 0.0026(18) C138 0.017(2) 0.023(2) 0.025(3) 0.000(2) 0.008(2) 0.0044(18) C139 0.016(2) 0.032(3) 0.030(3) -0.001(2) 0.008(2) 0.002(2) C140 0.014(2) 0.032(3) 0.027(3) 0.002(2) 0.004(2) -0.0004(18) C141 0.019(2) 0.033(3) 0.022(3) -0.005(2) 0.008(2) -0.004(2) C142 0.018(2) 0.027(3) 0.012(3) 0.001(2) 0.006(2) 0.0024(17) C143 0.018(2) 0.026(3) 0.020(2) -0.001(2) 0.007(2) 0.000(2) C144 0.018(3) 0.032(3) 0.030(3) -0.010(2) 0.006(2) 0.007(2) C145 0.027(3) 0.046(4) 0.030(3) -0.013(3) 0.001(2) 0.005(3) C146 0.030(4) 0.029(3) 0.045(4) -0.004(3) 0.008(3) -0.001(3) C147 0.029(3) 0.049(4) 0.047(5) -0.021(4) 0.011(3) 0.016(3) C148 0.015(2) 0.038(3) 0.050(3) -0.006(3) -0.001(3) 0.002(2) C149 0.025(4) 0.047(4) 0.108(8) 0.003(5) 0.008(5) -0.012(3) C150 0.029(4) 0.094(8) 0.049(3) -0.015(4) -0.005(3) 0.002(5) C151 0.018(3) 0.060(4) 0.070(6) -0.009(4) 0.009(4) 0.010(3) C152 0.019(3) 0.0199(19) 0.021(2) 0.0016(16) 0.006(2) 0.001(2) C153 0.023(3) 0.022(2) 0.020(2) 0.0026(16) 0.008(2) 0.001(2) C154 0.028(3) 0.026(2) 0.022(3) 0.0079(19) 0.009(2) 0.003(2) C155 0.024(3) 0.023(2) 0.032(3) 0.0062(18) 0.010(2) 0.005(2) C156 0.024(3) 0.019(2) 0.030(3) -0.001(2) 0.010(2) 0.003(2) C157 0.014(2) 0.022(2) 0.024(2) 0.0002(18) 0.0064(19) 0.002(2) C158 0.020(3) 0.021(3) 0.024(3) -0.005(2) 0.0064(19) 0.004(2) C159 0.027(3) 0.031(3) 0.020(2) -0.004(2) 0.007(2) 0.002(2) C160 0.030(3) 0.029(3) 0.030(3) -0.003(3) 0.006(3) 0.006(2) C161 0.038(4) 0.032(3) 0.033(4) -0.009(3) 0.010(3) -0.011(3) C162 0.034(4) 0.045(4) 0.021(3) -0.005(3) 0.001(3) 0.007(3) C163 0.055(4) 0.022(2) 0.039(4) 0.008(2) 0.020(3) 0.011(3) C164 0.161(12) 0.044(5) 0.070(6) 0.019(4) 0.064(7) 0.059(7) C165 0.112(8) 0.046(6) 0.065(6) 0.029(4) -0.020(6) 0.005(6) C166 0.098(7) 0.048(6) 0.111(10) 0.016(6) 0.060(7) -0.018(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sm1 . N1 . 2.603(5) yes Sm1 . O1 . 2.222(4) yes Sm1 . O2 . 2.176(4) yes Sm1 . O3 . 2.230(4) yes Sm1 . O4 . 2.212(4) yes N1 . C1 . 1.481(7) yes N1 . C10 . 1.487(7) yes N1 . C25 . 1.504(7) yes N2 . C34 . 1.521(8) yes N2 . C43 . 1.515(7) yes N2 . C58 . 1.510(8) yes N2 . H1 . 0.87 yes O1 . C4 . 1.351(8) yes O2 . C19 . 1.330(7) yes O3 . C37 . 1.338(7) yes O4 . C52 . 1.340(7) yes C1 . C2 . 1.547(9) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C2 . C3 . 1.532(10) yes C2 . H21 . 0.999 no C2 . H22 . 1.001 no C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no C4 . C5 . 1.442(8) yes C4 . C9 . 1.402(9) yes C5 . C6 . 1.381(9) yes C5 . C11 . 1.533(9) yes C6 . C7 . 1.397(10) yes C6 . H61 . 1.000 no C7 . C8 . 1.395(10) yes C7 . C15 . 1.510(10) yes C8 . C9 . 1.407(9) yes C8 . H81 . 1.000 no C9 . C10 . 1.512(9) yes C10 . H101 . 1.000 no C10 . H102 . 1.000 no C11 . C12 . 1.535(10) yes C11 . C13 . 1.545(10) yes C11 . C14 . 1.532(9) yes C12 . H121 . 1.000 no C12 . H122 . 1.000 no C12 . H123 . 0.999 no C13 . H131 . 1.001 no C13 . H132 . 0.999 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . C16 . 1.542(16) yes C15 . C17 . 1.540(16) yes C15 . C18 . 1.494(14) yes C16 . H161 . 1.001 no C16 . H162 . 1.000 no C16 . H163 . 0.999 no C17 . H171 . 1.001 no C17 . H172 . 1.000 no C17 . H173 . 0.999 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.002 no C19 . C20 . 1.424(8) yes C19 . C24 . 1.410(9) yes C20 . C21 . 1.414(9) yes C20 . C26 . 1.550(9) yes C21 . C22 . 1.410(10) yes C21 . H211 . 1.000 no C22 . C23 . 1.380(8) yes C22 . C30 . 1.548(9) yes C23 . C24 . 1.386(8) yes C23 . H231 . 1.000 no C24 . C25 . 1.508(8) yes C25 . H251 . 1.000 no C25 . H252 . 1.000 no C26 . C27 . 1.533(10) yes C26 . C28 . 1.541(10) yes C26 . C29 . 1.517(10) yes C27 . H271 . 1.000 no C27 . H272 . 1.000 no C27 . H273 . 1.000 no C28 . H281 . 1.000 no C28 . H282 . 1.001 no C28 . H283 . 0.999 no C29 . H291 . 1.000 no C29 . H292 . 1.001 no C29 . H293 . 0.999 no C30 . C31 . 1.532(14) yes C30 . C32 . 1.543(11) yes C30 . C33 . 1.522(13) yes C31 . H311 . 1.000 no C31 . H312 . 1.000 no C31 . H313 . 1.000 no C32 . H321 . 1.000 no C32 . H322 . 1.000 no C32 . H323 . 0.999 no C33 . H331 . 0.999 no C33 . H332 . 1.001 no C33 . H333 . 0.999 no C34 . C35 . 1.509(10) yes C34 . H341 . 1.000 no C34 . H342 . 1.000 no C35 . C36 . 1.514(12) yes C35 . H351 . 1.000 no C35 . H352 . 1.000 no C36 . H361 . 1.001 no C36 . H362 . 0.999 no C36 . H363 . 1.001 no C37 . C38 . 1.401(9) yes C37 . C42 . 1.425(8) yes C38 . C39 . 1.391(9) yes C38 . C44 . 1.558(9) yes C39 . C40 . 1.393(10) yes C39 . H391 . 0.999 no C40 . C41 . 1.390(9) yes C40 . C48 . 1.547(10) yes C41 . C42 . 1.388(8) yes C41 . H411 . 1.000 no C42 . C43 . 1.490(8) yes C43 . H431 . 1.000 no C43 . H432 . 1.000 no C44 . C45 . 1.540(11) yes C44 . C46 . 1.526(10) yes C44 . C47 . 1.528(11) yes C45 . H451 . 1.000 no C45 . H452 . 1.000 no C45 . H453 . 1.000 no C46 . H461 . 1.000 no C46 . H462 . 1.001 no C46 . H463 . 1.000 no C47 . H471 . 1.000 no C47 . H472 . 1.001 no C47 . H473 . 0.999 no C48 . C49 . 1.521(15) yes C48 . C50 . 1.529(12) yes C48 . C51 . 1.543(13) yes C49 . H491 . 1.001 no C49 . H492 . 0.999 no C49 . H493 . 1.001 no C50 . H501 . 1.001 no C50 . H502 . 1.001 no C50 . H503 . 0.999 no C51 . H511 . 1.000 no C51 . H512 . 0.999 no C51 . H513 . 1.002 no C52 . C53 . 1.418(8) yes C52 . C57 . 1.409(8) yes C53 . C54 . 1.391(9) yes C53 . C59 . 1.538(9) yes C54 . C55 . 1.406(9) yes C54 . H541 . 0.999 no C55 . C56 . 1.383(9) yes C55 . C63 . 1.540(10) yes C56 . C57 . 1.401(9) yes C56 . H561 . 1.000 no C57 . C58 . 1.499(8) yes C58 . H581 . 1.000 no C58 . H582 . 1.000 no C59 . C60 . 1.544(11) yes C59 . C61 . 1.527(10) yes C59 . C62 . 1.538(10) yes C60 . H601 . 1.000 no C60 . H602 . 1.000 no C60 . H603 . 1.001 no C61 . H611 . 0.999 no C61 . H612 . 1.000 no C61 . H613 . 1.000 no C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . C64 . 1.53(2) yes C63 . C641 . 1.56(2) yes C63 . C65 . 1.520(13) yes C63 . C66 . 1.551(14) yes C64 . H641 . 0.998 no C64 . H642 . 1.003 no C64 . H643 . 1.017 no C641 . H6411 . 0.996 no C641 . H6412 . 1.014 no C641 . H6413 . 1.012 no C65 . H651 . 0.999 no C65 . H652 . 1.000 no C65 . H653 . 1.003 no C66 . H661 . 1.001 no C66 . H662 . 1.002 no C66 . H663 . 1.000 no Sm101 . O101 . 2.210(5) yes Sm101 . O102 . 2.173(4) yes Sm101 . O103 . 2.202(4) yes Sm101 . O104 . 2.203(4) yes Sm101 . N101 . 2.647(5) yes O101 . C104 . 1.352(8) yes O102 . C119 . 1.331(7) yes O103 . C137 . 1.352(7) yes O104 . C152 . 1.335(7) yes N101 . C101 . 1.485(8) yes N101 . C110 . 1.521(8) yes N101 . C125 . 1.492(8) yes N102 . C134 . 1.501(8) yes N102 . C143 . 1.527(8) yes N102 . C158 . 1.515(8) yes N102 . H2 . 0.87 yes C101 . C102 . 1.522(10) yes C101 . H1011 . 1.000 no C101 . H1012 . 1.000 no C102 . C103 . 1.523(11) yes C102 . H1021 . 1.001 no C102 . H1022 . 0.999 no C103 . H1031 . 1.001 no C103 . H1032 . 1.000 no C103 . H1033 . 0.999 no C104 . C105 . 1.402(10) yes C104 . C109 . 1.413(10) yes C105 . C106 . 1.403(10) yes C105 . C111 . 1.546(10) yes C106 . C107 . 1.392(12) yes C106 . H1061 . 0.999 no C107 . C108 . 1.379(12) yes C107 . C115 . 1.540(12) yes C108 . C109 . 1.405(10) yes C108 . H1081 . 1.000 no C109 . C110 . 1.489(10) yes C110 . H1101 . 1.000 no C110 . H1102 . 1.000 no C111 . C112 . 1.539(11) yes C111 . C113 . 1.539(9) yes C111 . C114 . 1.546(10) yes C112 . H1121 . 1.001 no C112 . H1122 . 1.000 no C112 . H1123 . 1.000 no C113 . H1131 . 0.999 no C113 . H1132 . 1.001 no C113 . H1133 . 1.000 no C114 . H1141 . 1.001 no C114 . H1142 . 1.000 no C114 . H1143 . 1.000 no C115 . C116 . 1.481(17) yes C115 . C117 . 1.563(17) yes C115 . C118 . 1.557(17) yes C116 . H1161 . 0.999 no C116 . H1162 . 1.000 no C116 . H1163 . 1.000 no C117 . H1171 . 0.999 no C117 . H1172 . 1.002 no C117 . H1173 . 1.000 no C118 . H1181 . 1.000 no C118 . H1182 . 1.000 no C118 . H1183 . 1.000 no C119 . C120 . 1.436(8) yes C119 . C124 . 1.403(8) yes C120 . C121 . 1.400(8) yes C120 . C126 . 1.540(9) yes C121 . C122 . 1.392(9) yes C121 . H1211 . 1.001 no C122 . C123 . 1.383(9) yes C122 . C130 . 1.538(9) yes C123 . C124 . 1.397(8) yes C123 . H1231 . 1.000 no C124 . C125 . 1.503(8) yes C125 . H1251 . 1.000 no C125 . H1252 . 1.000 no C126 . C127 . 1.520(10) yes C126 . C128 . 1.541(10) yes C126 . C129 . 1.556(9) yes C127 . H1271 . 1.001 no C127 . H1272 . 1.001 no C127 . H1273 . 0.999 no C128 . H1281 . 1.000 no C128 . H1282 . 1.000 no C128 . H1283 . 1.000 no C129 . H1291 . 1.000 no C129 . H1292 . 1.000 no C129 . H1293 . 1.000 no C130 . C131 . 1.564(11) yes C130 . C132 . 1.524(10) yes C130 . C133 . 1.523(12) yes C131 . H1311 . 0.999 no C131 . H1312 . 1.000 no C131 . H1313 . 1.000 no C132 . H1321 . 1.000 no C132 . H1322 . 1.000 no C132 . H1323 . 1.001 no C133 . H1331 . 1.000 no C133 . H1332 . 1.000 no C133 . H1333 . 1.000 no C134 . C135 . 1.522(12) yes C134 . H1341 . 1.000 no C134 . H1342 . 1.000 no C135 . C136 . 1.490(16) yes C135 . H1351 . 1.003 no C135 . H1352 . 0.999 no C136 . H1361 . 1.000 no C136 . H1362 . 1.002 no C136 . H1363 . 0.998 no C137 . C138 . 1.407(8) yes C137 . C142 . 1.417(9) yes C138 . C139 . 1.405(9) yes C138 . C144 . 1.554(9) yes C139 . C140 . 1.397(10) yes C139 . H1391 . 1.001 no C140 . C141 . 1.383(9) yes C140 . C148 . 1.541(9) yes C141 . C142 . 1.394(9) yes C141 . H1411 . 1.000 no C142 . C143 . 1.498(8) yes C143 . H1431 . 1.000 no C143 . H1432 . 1.000 no C144 . C145 . 1.540(10) yes C144 . C146 . 1.536(11) yes C144 . C147 . 1.530(9) yes C145 . H1451 . 1.000 no C145 . H1452 . 1.001 no C145 . H1453 . 0.999 no C146 . H1461 . 0.999 no C146 . H1462 . 1.001 no C146 . H1463 . 1.000 no C147 . H1471 . 1.000 no C147 . H1472 . 1.000 no C147 . H1473 . 1.000 no C148 . C149 . 1.527(13) yes C148 . C150 . 1.529(13) yes C148 . C151 . 1.516(11) yes C149 . H1491 . 0.998 no C149 . H1492 . 1.000 no C149 . H1493 . 1.001 no C150 . H1501 . 1.000 no C150 . H1502 . 1.002 no C150 . H1503 . 0.999 no C151 . H1511 . 1.000 no C151 . H1512 . 1.001 no C151 . H1513 . 1.000 no C152 . C153 . 1.410(9) yes C152 . C157 . 1.407(9) yes C153 . C154 . 1.398(9) yes C153 . C159 . 1.547(9) yes C154 . C155 . 1.389(10) yes C154 . H1541 . 1.000 no C155 . C156 . 1.405(10) yes C155 . C163 . 1.549(9) yes C156 . C157 . 1.386(9) yes C156 . H1561 . 1.000 no C157 . C158 . 1.489(9) yes C158 . H1581 . 1.000 no C158 . H1582 . 1.000 no C159 . C160 . 1.540(9) yes C159 . C161 . 1.545(10) yes C159 . C162 . 1.542(9) yes C160 . H1601 . 1.000 no C160 . H1602 . 1.000 no C160 . H1603 . 1.000 no C161 . H1611 . 0.999 no C161 . H1612 . 1.000 no C161 . H1613 . 1.001 no C162 . H1621 . 1.001 no C162 . H1622 . 1.000 no C162 . H1623 . 1.000 no C163 . C164 . 1.498(12) yes C163 . C165 . 1.523(14) yes C163 . C166 . 1.519(14) yes C164 . H1641 . 1.000 no C164 . H1642 . 0.999 no C164 . H1643 . 1.002 no C165 . H1651 . 1.000 no C165 . H1652 . 1.001 no C165 . H1653 . 0.999 no C166 . H1661 . 1.001 no C166 . H1662 . 1.000 no C166 . H1663 . 0.998 no C201 . C202 . 1.519(9) yes C201 . H2011 . 1.000 no C201 . H2012 . 1.000 no C201 . H2013 . 0.999 no C202 . C203 . 1.542(9) yes C202 . H2021 . 1.001 no C202 . H2022 . 1.000 no C203 . C204 . 1.514(8) yes C203 . H2031 . 1.000 no C203 . H2032 . 0.999 no C204 . C205 . 1.519(8) yes C204 . H2041 . 0.997 no C204 . H2042 . 1.001 no C205 . H2051 . 1.002 no C205 . H2052 . 0.999 no C205 . H2053 . 1.001 no C301 . C302 . 1.535(10) yes C301 . H3011 . 1.000 no C301 . H3012 . 1.000 no C301 . H3013 . 0.998 no C301 . C301 . 0.000 yes C302 . C303 . 1.535(10) yes C302 . H3021 . 1.015 no C302 . H3022 . 0.989 no C303 . C304 . 1.542(10) yes C303 . H3031 . 0.997 no C303 . H3032 . 0.999 no C304 . C305 . 1.537(10) yes C304 . H3041 . 1.002 no C304 . H3042 . 1.002 no C305 . H3051 . 1.000 no C305 . H3052 . 0.997 no C305 . H3053 . 1.001 no C401 . C402 . 1.542(10) yes C401 . H4011 . 0.999 no C401 . H4012 . 0.993 no C401 . H4013 . 1.008 no C402 . C403 . 1.531(10) yes C402 . H4021 . 0.998 no C402 . H4022 . 1.001 no C403 . C404 . 1.539(10) yes C403 . H4031 . 1.008 no C403 . H4032 . 0.995 no C404 . C405 . 1.532(10) yes C404 . H4041 . 0.996 no C404 . H4042 . 1.002 no C405 . H4051 . 0.997 no C405 . H4052 . 1.000 no C405 . H4053 . 1.004 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Sm1 . O1 . 76.14(15) yes N1 . Sm1 . O2 . 76.10(15) yes O1 . Sm1 . O2 . 125.77(16) yes N1 . Sm1 . O3 . 164.60(15) yes O1 . Sm1 . O3 . 88.62(16) yes O2 . Sm1 . O3 . 112.21(16) yes N1 . Sm1 . O4 . 99.05(16) yes O1 . Sm1 . O4 . 115.69(16) yes O2 . Sm1 . O4 . 114.03(15) yes O3 . Sm1 . O4 . 89.43(16) yes Sm1 . N1 . C1 . 107.7(4) yes Sm1 . N1 . C10 . 110.2(3) yes C1 . N1 . C10 . 110.1(5) yes Sm1 . N1 . C25 . 105.9(3) yes C1 . N1 . C25 . 112.3(4) yes C10 . N1 . C25 . 110.6(5) yes C34 . N2 . C43 . 113.2(5) yes C34 . N2 . C58 . 112.5(5) yes C43 . N2 . C58 . 110.3(5) yes C34 . N2 . H1 . 106.8 no C43 . N2 . H1 . 106.8 no C58 . N2 . H1 . 106.9 no Sm1 . O1 . C4 . 133.2(4) yes Sm1 . O2 . C19 . 142.6(4) yes Sm1 . O3 . C37 . 158.6(4) yes Sm1 . O4 . C52 . 167.8(4) yes N1 . C1 . C2 . 116.9(5) yes N1 . C1 . H11 . 107.6 no C2 . C1 . H11 . 107.5 no N1 . C1 . H12 . 107.6 no C2 . C1 . H12 . 107.6 no H11 . C1 . H12 . 109.5 no C1 . C2 . C3 . 110.0(6) yes C1 . C2 . H21 . 109.4 no C3 . C2 . H21 . 109.4 no C1 . C2 . H22 . 109.3 no C3 . C2 . H22 . 109.3 no H21 . C2 . H22 . 109.4 no C2 . C3 . H31 . 109.5 no C2 . C3 . H32 . 109.4 no H31 . C3 . H32 . 109.5 no C2 . C3 . H33 . 109.5 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.4 no O1 . C4 . C5 . 122.5(6) yes O1 . C4 . C9 . 118.6(5) yes C5 . C4 . C9 . 118.9(6) yes C4 . C5 . C6 . 116.6(6) yes C4 . C5 . C11 . 121.5(6) yes C6 . C5 . C11 . 121.9(6) yes C5 . C6 . C7 . 126.2(6) yes C5 . C6 . H61 . 116.9 no C7 . C6 . H61 . 116.9 no C6 . C7 . C8 . 116.0(6) yes C6 . C7 . C15 . 119.6(7) yes C8 . C7 . C15 . 124.0(7) yes C7 . C8 . C9 . 121.2(6) yes C7 . C8 . H81 . 119.4 no C9 . C8 . H81 . 119.4 no C8 . C9 . C4 . 121.2(6) yes C8 . C9 . C10 . 119.3(6) yes C4 . C9 . C10 . 119.4(6) yes C9 . C10 . N1 . 113.8(5) yes C9 . C10 . H101 . 108.4 no N1 . C10 . H101 . 108.4 no C9 . C10 . H102 . 108.3 no N1 . C10 . H102 . 108.4 no H101 . C10 . H102 . 109.5 no C5 . C11 . C12 . 110.7(5) yes C5 . C11 . C13 . 110.9(5) yes C12 . C11 . C13 . 108.2(6) yes C5 . C11 . C14 . 112.6(6) yes C12 . C11 . C14 . 106.6(6) yes C13 . C11 . C14 . 107.6(6) yes C11 . C12 . H121 . 109.4 no C11 . C12 . H122 . 109.4 no H121 . C12 . H122 . 109.5 no C11 . C12 . H123 . 109.4 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.6 no C11 . C13 . H131 . 109.4 no C11 . C13 . H132 . 109.5 no H131 . C13 . H132 . 109.5 no C11 . C13 . H133 . 109.4 no H131 . C13 . H133 . 109.4 no H132 . C13 . H133 . 109.5 no C11 . C14 . H141 . 109.5 no C11 . C14 . H142 . 109.5 no H141 . C14 . H142 . 109.5 no C11 . C14 . H143 . 109.4 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C7 . C15 . C16 . 107.6(8) yes C7 . C15 . C17 . 110.4(8) yes C16 . C15 . C17 . 109.2(10) yes C7 . C15 . C18 . 112.3(7) yes C16 . C15 . C18 . 109.1(9) yes C17 . C15 . C18 . 108.3(10) yes C15 . C16 . H161 . 109.4 no C15 . C16 . H162 . 109.4 no H161 . C16 . H162 . 109.5 no C15 . C16 . H163 . 109.5 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.6 no C15 . C17 . H171 . 109.4 no C15 . C17 . H172 . 109.4 no H171 . C17 . H172 . 109.4 no C15 . C17 . H173 . 109.6 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C15 . C18 . H181 . 109.6 no C15 . C18 . H182 . 109.5 no H181 . C18 . H182 . 109.5 no C15 . C18 . H183 . 109.5 no H181 . C18 . H183 . 109.4 no H182 . C18 . H183 . 109.4 no O2 . C19 . C20 . 122.3(6) yes O2 . C19 . C24 . 119.3(5) yes C20 . C19 . C24 . 118.4(5) yes C19 . C20 . C21 . 118.6(6) yes C19 . C20 . C26 . 121.6(5) yes C21 . C20 . C26 . 119.8(5) yes C20 . C21 . C22 . 122.4(5) yes C20 . C21 . H211 . 118.8 no C22 . C21 . H211 . 118.8 no C21 . C22 . C23 . 117.1(6) yes C21 . C22 . C30 . 122.6(6) yes C23 . C22 . C30 . 120.3(6) yes C22 . C23 . C24 . 122.7(6) yes C22 . C23 . H231 . 118.7 no C24 . C23 . H231 . 118.6 no C19 . C24 . C23 . 120.7(5) yes C19 . C24 . C25 . 119.9(5) yes C23 . C24 . C25 . 119.4(5) yes C24 . C25 . N1 . 114.2(5) yes C24 . C25 . H251 . 108.3 no N1 . C25 . H251 . 108.3 no C24 . C25 . H252 . 108.3 no N1 . C25 . H252 . 108.3 no H251 . C25 . H252 . 109.5 no C20 . C26 . C27 . 109.5(6) yes C20 . C26 . C28 . 109.8(6) yes C27 . C26 . C28 . 110.1(6) yes C20 . C26 . C29 . 112.8(6) yes C27 . C26 . C29 . 107.0(6) yes C28 . C26 . C29 . 107.7(7) yes C26 . C27 . H271 . 109.4 no C26 . C27 . H272 . 109.5 no H271 . C27 . H272 . 109.5 no C26 . C27 . H273 . 109.5 no H271 . C27 . H273 . 109.5 no H272 . C27 . H273 . 109.5 no C26 . C28 . H281 . 109.5 no C26 . C28 . H282 . 109.4 no H281 . C28 . H282 . 109.4 no C26 . C28 . H283 . 109.5 no H281 . C28 . H283 . 109.6 no H282 . C28 . H283 . 109.5 no C26 . C29 . H291 . 109.4 no C26 . C29 . H292 . 109.4 no H291 . C29 . H292 . 109.4 no C26 . C29 . H293 . 109.5 no H291 . C29 . H293 . 109.6 no H292 . C29 . H293 . 109.5 no C22 . C30 . C31 . 108.1(7) yes C22 . C30 . C32 . 111.5(7) yes C31 . C30 . C32 . 109.0(8) yes C22 . C30 . C33 . 110.0(7) yes C31 . C30 . C33 . 109.4(8) yes C32 . C30 . C33 . 108.8(7) yes C30 . C31 . H311 . 109.5 no C30 . C31 . H312 . 109.5 no H311 . C31 . H312 . 109.5 no C30 . C31 . H313 . 109.4 no H311 . C31 . H313 . 109.5 no H312 . C31 . H313 . 109.4 no C30 . C32 . H321 . 109.4 no C30 . C32 . H322 . 109.4 no H321 . C32 . H322 . 109.5 no C30 . C32 . H323 . 109.5 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no C30 . C33 . H331 . 109.5 no C30 . C33 . H332 . 109.4 no H331 . C33 . H332 . 109.5 no C30 . C33 . H333 . 109.4 no H331 . C33 . H333 . 109.6 no H332 . C33 . H333 . 109.5 no N2 . C34 . C35 . 113.7(5) yes N2 . C34 . H341 . 108.5 no C35 . C34 . H341 . 108.4 no N2 . C34 . H342 . 108.3 no C35 . C34 . H342 . 108.4 no H341 . C34 . H342 . 109.5 no C34 . C35 . C36 . 114.6(6) yes C34 . C35 . H351 . 108.2 no C36 . C35 . H351 . 108.2 no C34 . C35 . H352 . 108.2 no C36 . C35 . H352 . 108.2 no H351 . C35 . H352 . 109.4 no C35 . C36 . H361 . 109.5 no C35 . C36 . H362 . 109.5 no H361 . C36 . H362 . 109.5 no C35 . C36 . H363 . 109.5 no H361 . C36 . H363 . 109.4 no H362 . C36 . H363 . 109.5 no O3 . C37 . C38 . 124.1(5) yes O3 . C37 . C42 . 117.8(5) yes C38 . C37 . C42 . 118.1(5) yes C37 . C38 . C39 . 118.4(6) yes C37 . C38 . C44 . 120.7(6) yes C39 . C38 . C44 . 120.9(6) yes C38 . C39 . C40 . 124.4(6) yes C38 . C39 . H391 . 117.8 no C40 . C39 . H391 . 117.8 no C39 . C40 . C41 . 116.6(6) yes C39 . C40 . C48 . 124.1(6) yes C41 . C40 . C48 . 119.3(6) yes C40 . C41 . C42 . 121.2(6) yes C40 . C41 . H411 . 119.4 no C42 . C41 . H411 . 119.4 no C37 . C42 . C41 . 121.2(6) yes C37 . C42 . C43 . 117.4(5) yes C41 . C42 . C43 . 121.4(6) yes N2 . C43 . C42 . 110.7(5) yes N2 . C43 . H431 . 109.3 no C42 . C43 . H431 . 109.2 no N2 . C43 . H432 . 109.0 no C42 . C43 . H432 . 109.2 no H431 . C43 . H432 . 109.5 no C38 . C44 . C45 . 109.9(6) yes C38 . C44 . C46 . 111.7(6) yes C45 . C44 . C46 . 109.3(6) yes C38 . C44 . C47 . 111.4(6) yes C45 . C44 . C47 . 107.8(7) yes C46 . C44 . C47 . 106.6(7) yes C44 . C45 . H451 . 109.5 no C44 . C45 . H452 . 109.4 no H451 . C45 . H452 . 109.5 no C44 . C45 . H453 . 109.5 no H451 . C45 . H453 . 109.5 no H452 . C45 . H453 . 109.5 no C44 . C46 . H461 . 109.5 no C44 . C46 . H462 . 109.5 no H461 . C46 . H462 . 109.4 no C44 . C46 . H463 . 109.5 no H461 . C46 . H463 . 109.5 no H462 . C46 . H463 . 109.4 no C44 . C47 . H471 . 109.5 no C44 . C47 . H472 . 109.5 no H471 . C47 . H472 . 109.4 no C44 . C47 . H473 . 109.5 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no C40 . C48 . C49 . 110.1(7) yes C40 . C48 . C50 . 111.5(7) yes C49 . C48 . C50 . 109.4(8) yes C40 . C48 . C51 . 108.8(7) yes C49 . C48 . C51 . 108.7(10) yes C50 . C48 . C51 . 108.2(8) yes C48 . C49 . H491 . 109.4 no C48 . C49 . H492 . 109.6 no H491 . C49 . H492 . 109.5 no C48 . C49 . H493 . 109.4 no H491 . C49 . H493 . 109.3 no H492 . C49 . H493 . 109.6 no C48 . C50 . H501 . 109.5 no C48 . C50 . H502 . 109.5 no H501 . C50 . H502 . 109.3 no C48 . C50 . H503 . 109.6 no H501 . C50 . H503 . 109.5 no H502 . C50 . H503 . 109.5 no C48 . C51 . H511 . 109.5 no C48 . C51 . H512 . 109.6 no H511 . C51 . H512 . 109.6 no C48 . C51 . H513 . 109.4 no H511 . C51 . H513 . 109.3 no H512 . C51 . H513 . 109.4 no O4 . C52 . C53 . 123.9(5) yes O4 . C52 . C57 . 118.2(5) yes C53 . C52 . C57 . 117.9(5) yes C52 . C53 . C54 . 118.0(6) yes C52 . C53 . C59 . 121.0(5) yes C54 . C53 . C59 . 121.0(6) yes C53 . C54 . C55 . 124.6(6) yes C53 . C54 . H541 . 117.7 no C55 . C54 . H541 . 117.7 no C54 . C55 . C56 . 116.5(6) yes C54 . C55 . C63 . 122.9(6) yes C56 . C55 . C63 . 120.4(6) yes C55 . C56 . C57 . 120.9(6) yes C55 . C56 . H561 . 119.6 no C57 . C56 . H561 . 119.6 no C52 . C57 . C56 . 122.0(6) yes C52 . C57 . C58 . 117.3(5) yes C56 . C57 . C58 . 120.6(5) yes N2 . C58 . C57 . 109.3(5) yes N2 . C58 . H581 . 109.7 no C57 . C58 . H581 . 109.5 no N2 . C58 . H582 . 109.4 no C57 . C58 . H582 . 109.5 no H581 . C58 . H582 . 109.4 no C53 . C59 . C60 . 109.1(6) yes C53 . C59 . C61 . 110.9(6) yes C60 . C59 . C61 . 109.8(6) yes C53 . C59 . C62 . 111.9(6) yes C60 . C59 . C62 . 107.5(6) yes C61 . C59 . C62 . 107.6(6) yes C59 . C60 . H601 . 109.5 no C59 . C60 . H602 . 109.5 no H601 . C60 . H602 . 109.5 no C59 . C60 . H603 . 109.4 no H601 . C60 . H603 . 109.4 no H602 . C60 . H603 . 109.4 no C59 . C61 . H611 . 109.5 no C59 . C61 . H612 . 109.4 no H611 . C61 . H612 . 109.6 no C59 . C61 . H613 . 109.4 no H611 . C61 . H613 . 109.5 no H612 . C61 . H613 . 109.4 no C59 . C62 . H621 . 109.5 no C59 . C62 . H622 . 109.5 no H621 . C62 . H622 . 109.5 no C59 . C62 . H623 . 109.5 no H621 . C62 . H623 . 109.5 no H622 . C62 . H623 . 109.4 no C55 . C63 . C64 . 112.0(9) yes C55 . C63 . C641 . 111.0(9) yes C64 . C63 . C641 . 27.5(8) yes C55 . C63 . C65 . 109.8(7) yes C64 . C63 . C65 . 122.9(10) yes C641 . C63 . C65 . 100.8(10) yes C55 . C63 . C66 . 107.6(7) yes C64 . C63 . C66 . 95.7(10) yes C641 . C63 . C66 . 120.2(11) yes C65 . C63 . C66 . 106.8(8) yes C63 . C64 . H641 . 110.8 no C63 . C64 . H642 . 110.6 no H641 . C64 . H642 . 109.4 no C63 . C64 . H643 . 109.7 no H641 . C64 . H643 . 108.3 no H642 . C64 . H643 . 108.0 no C63 . C641 . H641 . 96.6 no C63 . C641 . H643 . 130.4 no H641 . C641 . H643 . 109.3 no C63 . C641 . H6411 . 111.3 no C63 . C641 . H6412 . 110.2 no H6411 . C641 . H6412 . 108.7 no C63 . C641 . H6413 . 110.3 no H6411 . C641 . H6413 . 108.9 no H6412 . C641 . H6413 . 107.4 no C63 . C65 . H651 . 109.6 no C63 . C65 . H652 . 109.6 no H651 . C65 . H652 . 109.6 no C63 . C65 . H653 . 109.4 no H651 . C65 . H653 . 109.4 no H652 . C65 . H653 . 109.3 no C63 . C66 . H661 . 109.6 no C63 . C66 . H662 . 109.6 no H661 . C66 . H662 . 109.2 no C63 . C66 . H663 . 109.7 no H661 . C66 . H663 . 109.4 no H662 . C66 . H663 . 109.3 no O101 . Sm101 . O102 . 121.82(17) yes O101 . Sm101 . O103 . 90.34(16) yes O102 . Sm101 . O103 . 112.27(16) yes O101 . Sm101 . O104 . 117.55(17) yes O102 . Sm101 . O104 . 117.11(17) yes O103 . Sm101 . O104 . 85.46(16) yes O101 . Sm101 . N101 . 76.47(16) yes O102 . Sm101 . N101 . 77.00(15) yes O103 . Sm101 . N101 . 166.69(17) yes O104 . Sm101 . N101 . 98.95(16) yes Sm101 . O101 . C104 . 133.2(4) yes Sm101 . O102 . C119 . 141.4(4) yes Sm101 . O103 . C137 . 161.2(4) yes Sm101 . O104 . C152 . 167.0(4) yes Sm101 . N101 . C101 . 118.8(4) yes Sm101 . N101 . C110 . 108.3(3) yes C101 . N101 . C110 . 109.1(5) yes Sm101 . N101 . C125 . 104.2(3) yes C101 . N101 . C125 . 108.5(5) yes C110 . N101 . C125 . 107.5(5) yes C134 . N102 . C143 . 112.5(5) yes C134 . N102 . C158 . 113.1(5) yes C143 . N102 . C158 . 111.5(5) yes C134 . N102 . H2 . 106.4 no C143 . N102 . H2 . 106.4 no C158 . N102 . H2 . 106.4 no N101 . C101 . C102 . 114.2(5) yes N101 . C101 . H1011 . 108.2 no C102 . C101 . H1011 . 108.3 no N101 . C101 . H1012 . 108.3 no C102 . C101 . H1012 . 108.3 no H1011 . C101 . H1012 . 109.4 no C101 . C102 . C103 . 111.2(7) yes C101 . C102 . H1021 . 109.0 no C103 . C102 . H1021 . 109.1 no C101 . C102 . H1022 . 109.0 no C103 . C102 . H1022 . 109.1 no H1021 . C102 . H1022 . 109.5 no C102 . C103 . H1031 . 109.4 no C102 . C103 . H1032 . 109.5 no H1031 . C103 . H1032 . 109.4 no C102 . C103 . H1033 . 109.5 no H1031 . C103 . H1033 . 109.5 no H1032 . C103 . H1033 . 109.5 no O101 . C104 . C105 . 123.3(7) yes O101 . C104 . C109 . 117.4(6) yes C105 . C104 . C109 . 119.3(7) yes C104 . C105 . C106 . 117.9(7) yes C104 . C105 . C111 . 121.3(6) yes C106 . C105 . C111 . 120.8(6) yes C105 . C106 . C107 . 123.8(7) yes C105 . C106 . H1061 . 118.2 no C107 . C106 . H1061 . 118.0 no C106 . C107 . C108 . 117.4(7) yes C106 . C107 . C115 . 120.5(8) yes C108 . C107 . C115 . 122.1(8) yes C107 . C108 . C109 . 121.3(7) yes C107 . C108 . H1081 . 119.3 no C109 . C108 . H1081 . 119.4 no C104 . C109 . C108 . 120.3(7) yes C104 . C109 . C110 . 119.7(6) yes C108 . C109 . C110 . 120.0(6) yes N101 . C110 . C109 . 115.1(5) yes N101 . C110 . H1101 . 108.0 no C109 . C110 . H1101 . 108.0 no N101 . C110 . H1102 . 108.1 no C109 . C110 . H1102 . 108.1 no H1101 . C110 . H1102 . 109.5 no C105 . C111 . C112 . 110.6(6) yes C105 . C111 . C113 . 110.6(5) yes C112 . C111 . C113 . 108.9(6) yes C105 . C111 . C114 . 112.1(6) yes C112 . C111 . C114 . 107.1(6) yes C113 . C111 . C114 . 107.5(6) yes C111 . C112 . H1121 . 109.5 no C111 . C112 . H1122 . 109.5 no H1121 . C112 . H1122 . 109.4 no C111 . C112 . H1123 . 109.5 no H1121 . C112 . H1123 . 109.4 no H1122 . C112 . H1123 . 109.5 no C111 . C113 . H1131 . 109.5 no C111 . C113 . H1132 . 109.4 no H1131 . C113 . H1132 . 109.5 no C111 . C113 . H1133 . 109.4 no H1131 . C113 . H1133 . 109.6 no H1132 . C113 . H1133 . 109.5 no C111 . C114 . H1141 . 109.5 no C111 . C114 . H1142 . 109.6 no H1141 . C114 . H1142 . 109.4 no C111 . C114 . H1143 . 109.5 no H1141 . C114 . H1143 . 109.4 no H1142 . C114 . H1143 . 109.5 no C107 . C115 . C116 . 111.2(9) yes C107 . C115 . C117 . 106.3(9) yes C116 . C115 . C117 . 105.6(10) yes C107 . C115 . C118 . 110.3(9) yes C116 . C115 . C118 . 104.5(10) yes C117 . C115 . C118 . 118.8(9) yes C115 . C116 . H1161 . 109.4 no C115 . C116 . H1162 . 109.4 no H1161 . C116 . H1162 . 109.6 no C115 . C116 . H1163 . 109.3 no H1161 . C116 . H1163 . 109.6 no H1162 . C116 . H1163 . 109.5 no C115 . C117 . H1171 . 109.6 no C115 . C117 . H1172 . 109.4 no H1171 . C117 . H1172 . 109.3 no C115 . C117 . H1173 . 109.6 no H1171 . C117 . H1173 . 109.6 no H1172 . C117 . H1173 . 109.3 no C115 . C118 . H1181 . 109.5 no C115 . C118 . H1182 . 109.5 no H1181 . C118 . H1182 . 109.4 no C115 . C118 . H1183 . 109.5 no H1181 . C118 . H1183 . 109.5 no H1182 . C118 . H1183 . 109.4 no O102 . C119 . C120 . 122.6(5) yes O102 . C119 . C124 . 118.7(5) yes C120 . C119 . C124 . 118.7(5) yes C119 . C120 . C121 . 117.9(5) yes C119 . C120 . C126 . 120.3(5) yes C121 . C120 . C126 . 121.8(5) yes C120 . C121 . C122 . 123.3(6) yes C120 . C121 . H1211 . 118.3 no C122 . C121 . H1211 . 118.3 no C121 . C122 . C123 . 117.7(6) yes C121 . C122 . C130 . 120.1(6) yes C123 . C122 . C130 . 122.2(6) yes C122 . C123 . C124 . 121.7(6) yes C122 . C123 . H1231 . 119.2 no C124 . C123 . H1231 . 119.2 no C119 . C124 . C123 . 120.6(5) yes C119 . C124 . C125 . 120.3(5) yes C123 . C124 . C125 . 118.8(5) yes C124 . C125 . N101 . 115.3(5) yes C124 . C125 . H1251 . 108.0 no N101 . C125 . H1251 . 108.0 no C124 . C125 . H1252 . 108.0 no N101 . C125 . H1252 . 108.0 no H1251 . C125 . H1252 . 109.5 no C120 . C126 . C127 . 109.7(6) yes C120 . C126 . C128 . 110.7(5) yes C127 . C126 . C128 . 109.8(6) yes C120 . C126 . C129 . 111.3(5) yes C127 . C126 . C129 . 108.3(6) yes C128 . C126 . C129 . 107.0(6) yes C126 . C127 . H1271 . 109.4 no C126 . C127 . H1272 . 109.5 no H1271 . C127 . H1272 . 109.3 no C126 . C127 . H1273 . 109.6 no H1271 . C127 . H1273 . 109.5 no H1272 . C127 . H1273 . 109.5 no C126 . C128 . H1281 . 109.5 no C126 . C128 . H1282 . 109.5 no H1281 . C128 . H1282 . 109.5 no C126 . C128 . H1283 . 109.5 no H1281 . C128 . H1283 . 109.5 no H1282 . C128 . H1283 . 109.4 no C126 . C129 . H1291 . 109.4 no C126 . C129 . H1292 . 109.4 no H1291 . C129 . H1292 . 109.5 no C126 . C129 . H1293 . 109.5 no H1291 . C129 . H1293 . 109.5 no H1292 . C129 . H1293 . 109.5 no C122 . C130 . C131 . 107.9(6) yes C122 . C130 . C132 . 112.7(6) yes C131 . C130 . C132 . 106.8(7) yes C122 . C130 . C133 . 110.6(7) yes C131 . C130 . C133 . 109.5(7) yes C132 . C130 . C133 . 109.3(7) yes C130 . C131 . H1311 . 109.5 no C130 . C131 . H1312 . 109.4 no H1311 . C131 . H1312 . 109.5 no C130 . C131 . H1313 . 109.4 no H1311 . C131 . H1313 . 109.5 no H1312 . C131 . H1313 . 109.5 no C130 . C132 . H1321 . 109.5 no C130 . C132 . H1322 . 109.5 no H1321 . C132 . H1322 . 109.5 no C130 . C132 . H1323 . 109.5 no H1321 . C132 . H1323 . 109.4 no H1322 . C132 . H1323 . 109.4 no C130 . C133 . H1331 . 109.5 no C130 . C133 . H1332 . 109.5 no H1331 . C133 . H1332 . 109.5 no C130 . C133 . H1333 . 109.4 no H1331 . C133 . H1333 . 109.5 no H1332 . C133 . H1333 . 109.5 no N102 . C134 . C135 . 111.6(6) yes N102 . C134 . H1341 . 108.9 no C135 . C134 . H1341 . 109.1 no N102 . C134 . H1342 . 108.8 no C135 . C134 . H1342 . 108.9 no H1341 . C134 . H1342 . 109.4 no C134 . C135 . C136 . 112.8(10) yes C134 . C135 . H1351 . 108.5 no C136 . C135 . H1351 . 108.6 no C134 . C135 . H1352 . 108.8 no C136 . C135 . H1352 . 108.8 no H1351 . C135 . H1352 . 109.3 no C135 . C136 . H1361 . 109.5 no C135 . C136 . H1362 . 109.4 no H1361 . C136 . H1362 . 109.4 no C135 . C136 . H1363 . 109.4 no H1361 . C136 . H1363 . 109.7 no H1362 . C136 . H1363 . 109.5 no O103 . C137 . C138 . 123.2(6) yes O103 . C137 . C142 . 117.6(5) yes C138 . C137 . C142 . 119.2(5) yes C137 . C138 . C139 . 117.8(6) yes C137 . C138 . C144 . 121.3(5) yes C139 . C138 . C144 . 120.9(5) yes C138 . C139 . C140 . 123.5(6) yes C138 . C139 . H1391 . 118.2 no C140 . C139 . H1391 . 118.3 no C139 . C140 . C141 . 117.5(6) yes C139 . C140 . C148 . 122.0(6) yes C141 . C140 . C148 . 120.5(6) yes C140 . C141 . C142 . 121.5(6) yes C140 . C141 . H1411 . 119.2 no C142 . C141 . H1411 . 119.4 no C137 . C142 . C141 . 120.4(6) yes C137 . C142 . C143 . 117.8(5) yes C141 . C142 . C143 . 121.8(6) yes N102 . C143 . C142 . 109.3(5) yes N102 . C143 . H1431 . 109.4 no C142 . C143 . H1431 . 109.5 no N102 . C143 . H1432 . 109.7 no C142 . C143 . H1432 . 109.6 no H1431 . C143 . H1432 . 109.4 no C138 . C144 . C145 . 110.4(6) yes C138 . C144 . C146 . 109.7(6) yes C145 . C144 . C146 . 110.2(6) yes C138 . C144 . C147 . 112.3(6) yes C145 . C144 . C147 . 106.2(6) yes C146 . C144 . C147 . 108.0(6) yes C144 . C145 . H1451 . 109.5 no C144 . C145 . H1452 . 109.4 no H1451 . C145 . H1452 . 109.4 no C144 . C145 . H1453 . 109.5 no H1451 . C145 . H1453 . 109.5 no H1452 . C145 . H1453 . 109.5 no C144 . C146 . H1461 . 109.5 no C144 . C146 . H1462 . 109.5 no H1461 . C146 . H1462 . 109.5 no C144 . C146 . H1463 . 109.4 no H1461 . C146 . H1463 . 109.5 no H1462 . C146 . H1463 . 109.4 no C144 . C147 . H1471 . 109.5 no C144 . C147 . H1472 . 109.5 no H1471 . C147 . H1472 . 109.4 no C144 . C147 . H1473 . 109.5 no H1471 . C147 . H1473 . 109.5 no H1472 . C147 . H1473 . 109.4 no C140 . C148 . C149 . 110.1(6) yes C140 . C148 . C150 . 109.2(7) yes C149 . C148 . C150 . 109.0(8) yes C140 . C148 . C151 . 112.1(6) yes C149 . C148 . C151 . 108.0(8) yes C150 . C148 . C151 . 108.4(7) yes C148 . C149 . H1491 . 109.5 no C148 . C149 . H1492 . 109.4 no H1491 . C149 . H1492 . 109.6 no C148 . C149 . H1493 . 109.3 no H1491 . C149 . H1493 . 109.6 no H1492 . C149 . H1493 . 109.4 no C148 . C150 . H1501 . 109.5 no C148 . C150 . H1502 . 109.4 no H1501 . C150 . H1502 . 109.4 no C148 . C150 . H1503 . 109.5 no H1501 . C150 . H1503 . 109.6 no H1502 . C150 . H1503 . 109.5 no C148 . C151 . H1511 . 109.5 no C148 . C151 . H1512 . 109.5 no H1511 . C151 . H1512 . 109.4 no C148 . C151 . H1513 . 109.5 no H1511 . C151 . H1513 . 109.5 no H1512 . C151 . H1513 . 109.4 no O104 . C152 . C153 . 123.5(6) yes O104 . C152 . C157 . 118.1(5) yes C153 . C152 . C157 . 118.3(6) yes C152 . C153 . C154 . 118.6(6) yes C152 . C153 . C159 . 120.9(5) yes C154 . C153 . C159 . 120.4(6) yes C153 . C154 . C155 . 123.2(6) yes C153 . C154 . H1541 . 118.3 no C155 . C154 . H1541 . 118.5 no C154 . C155 . C156 . 117.3(6) yes C154 . C155 . C163 . 122.4(6) yes C156 . C155 . C163 . 120.1(6) yes C155 . C156 . C157 . 120.6(6) yes C155 . C156 . H1561 . 119.7 no C157 . C156 . H1561 . 119.7 no C152 . C157 . C156 . 121.5(6) yes C152 . C157 . C158 . 117.4(5) yes C156 . C157 . C158 . 120.9(6) yes N102 . C158 . C157 . 109.7(5) yes N102 . C158 . H1581 . 109.2 no C157 . C158 . H1581 . 109.5 no N102 . C158 . H1582 . 109.5 no C157 . C158 . H1582 . 109.5 no H1581 . C158 . H1582 . 109.4 no C153 . C159 . C160 . 108.9(5) yes C153 . C159 . C161 . 110.8(5) yes C160 . C159 . C161 . 110.2(6) yes C153 . C159 . C162 . 112.3(6) yes C160 . C159 . C162 . 107.2(6) yes C161 . C159 . C162 . 107.3(6) yes C159 . C160 . H1601 . 109.5 no C159 . C160 . H1602 . 109.5 no H1601 . C160 . H1602 . 109.5 no C159 . C160 . H1603 . 109.4 no H1601 . C160 . H1603 . 109.5 no H1602 . C160 . H1603 . 109.5 no C159 . C161 . H1611 . 109.6 no C159 . C161 . H1612 . 109.5 no H1611 . C161 . H1612 . 109.6 no C159 . C161 . H1613 . 109.4 no H1611 . C161 . H1613 . 109.4 no H1612 . C161 . H1613 . 109.4 no C159 . C162 . H1621 . 109.5 no C159 . C162 . H1622 . 109.5 no H1621 . C162 . H1622 . 109.4 no C159 . C162 . H1623 . 109.5 no H1621 . C162 . H1623 . 109.4 no H1622 . C162 . H1623 . 109.5 no C155 . C163 . C164 . 110.5(7) yes C155 . C163 . C165 . 110.9(7) yes C164 . C163 . C165 . 110.4(10) yes C155 . C163 . C166 . 109.1(7) yes C164 . C163 . C166 . 108.6(10) yes C165 . C163 . C166 . 107.2(10) yes C163 . C164 . H1641 . 109.5 no C163 . C164 . H1642 . 109.7 no H1641 . C164 . H1642 . 109.6 no C163 . C164 . H1643 . 109.4 no H1641 . C164 . H1643 . 109.3 no H1642 . C164 . H1643 . 109.4 no C163 . C165 . H1651 . 109.5 no C163 . C165 . H1652 . 109.4 no H1651 . C165 . H1652 . 109.4 no C163 . C165 . H1653 . 109.6 no H1651 . C165 . H1653 . 109.5 no H1652 . C165 . H1653 . 109.5 no C163 . C166 . H1661 . 109.3 no C163 . C166 . H1662 . 109.4 no H1661 . C166 . H1662 . 109.4 no C163 . C166 . H1663 . 109.5 no H1661 . C166 . H1663 . 109.6 no H1662 . C166 . H1663 . 109.7 no C202 . C201 . H2011 . 109.5 no C202 . C201 . H2012 . 109.4 no H2011 . C201 . H2012 . 109.5 no C202 . C201 . H2013 . 109.4 no H2011 . C201 . H2013 . 109.5 no H2012 . C201 . H2013 . 109.5 no C201 . C202 . C203 . 108.1(9) yes C201 . C202 . H2021 . 109.8 no C203 . C202 . H2021 . 109.9 no C201 . C202 . H2022 . 109.8 no C203 . C202 . H2022 . 109.9 no H2021 . C202 . H2022 . 109.4 no C202 . C203 . C204 . 113.5(8) yes C202 . C203 . H2031 . 108.3 no C204 . C203 . H2031 . 108.4 no C202 . C203 . H2032 . 108.3 no C204 . C203 . H2032 . 108.6 no H2031 . C203 . H2032 . 109.6 no C203 . C204 . C205 . 109.9(8) yes C203 . C204 . H2041 . 109.5 no C205 . C204 . H2041 . 109.4 no C203 . C204 . H2042 . 109.2 no C205 . C204 . H2042 . 109.3 no H2041 . C204 . H2042 . 109.6 no C204 . C205 . H2051 . 109.4 no C204 . C205 . H2052 . 109.6 no H2051 . C205 . H2052 . 109.4 no C204 . C205 . H2053 . 109.6 no H2051 . C205 . H2053 . 109.3 no H2052 . C205 . H2053 . 109.5 no C302 . C301 . H3011 . 109.4 no C302 . C301 . H3012 . 109.8 no H3011 . C301 . H3012 . 109.5 no C302 . C301 . H3013 . 108.8 no H3011 . C301 . H3013 . 109.7 no H3012 . C301 . H3013 . 109.6 no C301 . C302 . C303 . 118(3) yes C301 . C302 . H3021 . 106.7 no C303 . C302 . H3021 . 106.6 no C301 . C302 . H3022 . 108.1 no C303 . C302 . H3022 . 108.1 no H3021 . C302 . H3022 . 109.1 no C302 . C303 . C304 . 118(3) yes C302 . C303 . H3031 . 107.9 no C304 . C303 . H3031 . 107.4 no C302 . C303 . H3032 . 106.8 no C304 . C303 . H3032 . 107.3 no H3031 . C303 . H3032 . 109.8 no C303 . C304 . C305 . 103(3) yes C303 . C304 . H3041 . 111.1 no C305 . C304 . H3041 . 111.0 no C303 . C304 . H3042 . 111.1 no C305 . C304 . H3042 . 111.1 no H3041 . C304 . H3042 . 109.2 no C304 . C305 . H3051 . 109.5 no C304 . C305 . H3052 . 109.4 no H3051 . C305 . H3052 . 109.7 no C304 . C305 . H3053 . 109.2 no H3051 . C305 . H3053 . 109.4 no H3052 . C305 . H3053 . 109.6 no C402 . C401 . H4011 . 109.5 no C402 . C401 . H4012 . 109.8 no H4011 . C401 . H4012 . 110.2 no C402 . C401 . H4013 . 109.0 no H4011 . C401 . H4013 . 108.9 no H4012 . C401 . H4013 . 109.4 no C401 . C402 . C403 . 107.9(16) yes C401 . C402 . H4021 . 109.7 no C403 . C402 . H4021 . 110.1 no C401 . C402 . H4022 . 110.1 no C403 . C402 . H4022 . 109.4 no H4021 . C402 . H4022 . 109.6 no C402 . C403 . C404 . 113.6(16) yes C402 . C403 . H4031 . 108.0 no C404 . C403 . H4031 . 108.1 no C402 . C403 . H4032 . 108.9 no C404 . C403 . H4032 . 108.9 no H4031 . C403 . H4032 . 109.2 no C403 . C404 . C405 . 106.7(16) yes C403 . C404 . H4041 . 110.3 no C405 . C404 . H4041 . 110.1 no C403 . C404 . H4042 . 110.1 no C405 . C404 . H4042 . 109.9 no H4041 . C404 . H4042 . 109.6 no C404 . C405 . H4051 . 109.7 no C404 . C405 . H4052 . 109.5 no H4051 . C405 . H4052 . 109.7 no C404 . C405 . H4053 . 109.5 no H4051 . C405 . H4053 . 109.4 no H4052 . C405 . H4053 . 109.2 no C64 . H641 . C641 . 36.2 no C64 . H643 . C641 . 46.2 no C64 . H643 . H6412 . 52.7 no C641 . H643 . H6412 . 98.9 no H643 . H6412 . C641 . 45.0 no ##end _chemical_name_common 'Sm(O2N_Pr)(HO2N_Pr) . 0.825 (C5 H12)' data_4NMe2 _database_code_depnum_ccdc_archive 'CCDC 661725' # Local code ADS7 _chemical_name_systematic ; Sm(O2NNMe2){N(SiMe3)2} ; _publ_section_exptl_refinement ; The choice of space group as Pn as opposed to the alternative P 2/n was indicated by examination of the normalized structure factors. Solution in P 2/n was possible but gave a highly disordered structure. In P n there was some positional disorder of the CH2CH2NMe2 linkage over two site which was modelled satisfactorily modelled subject to similarity restraints on the geometric and displacement parameters. The Flack parameter of 0.465(9) (4464 Friedel-pairs) appears to reflect problems of intimate twinning. ; _chemical_melting_point ? _cell_length_a 9.11170(10) _cell_length_b 11.11890(10) _cell_length_c 22.3721(2) _cell_angle_alpha 90 _cell_angle_beta 101.3744(5) _cell_angle_gamma 90 _cell_volume 2222.05(4) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 n 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937 1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Sm -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070 2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 _chemical_formula_sum 'C40 H72 N3 O2 Si2 Sm1' _chemical_formula_moiety 'C40 H72 N3 O2 Si2 Sm1' _chemical_compound_source ? _chemical_formula_weight 833.60 _cell_measurement_reflns_used 5217 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description plate _exptl_crystal_colour white _exptl_crystal_size_min 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_max 0.04 _exptl_crystal_density_diffrn 1.246 _exptl_crystal_density_meas ? _exptl_crystal_F_000 878 _exptl_absorpt_coefficient_mu 1.408 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.97 _exptl_absorpt_correction_T_max 0.97 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w _computing_data_collection 'COLLECT (Nonius, 1997-2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 9790 _reflns_number_total 9530 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_theta_min 5.098 _diffrn_reflns_theta_max 27.485 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.935 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _reflns_limit_h_min -11 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 14 _reflns_limit_l_min -28 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 1.78 _oxford_diffrn_Wilson_scale 20.72 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.84 _refine_diff_density_max 0.67 _refine_ls_number_reflns 8354 _refine_ls_number_restraints 32 _refine_ls_number_parameters 461 _refine_ls_wR_factor_ref 0.0321 _refine_ls_goodness_of_fit_ref 0.9528 _refine_ls_R_factor_all 0.0364 _refine_ls_wR_factor_all 0.0413 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 8354 _refine_ls_R_factor_gt 0.0281 _refine_ls_wR_factor_gt 0.0321 _refine_ls_shift/su_max 0.007 _refine_ls_abs_structure_Flack 0.465(9) _refine_ls_abs_structure_details 'Flack (1983), 4464 Friedel-pairs' _chemical_absolute_configuration ad _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.403 0.611E-01 0.146 ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Sm1 Sm 0.66693(10) 0.427130(13) 0.34601(4) 0.0214 1.0000 Uani . . . . . . N1 N 0.5175(4) 0.5824(3) 0.40141(16) 0.0390 1.0000 Uani D U . . . . N2 N 0.7326(3) 0.6525(3) 0.31967(14) 0.0192 1.0000 Uani . U . . . . N3 N 0.6786(7) 0.2195(2) 0.3429(3) 0.0254 1.0000 Uani . . . . . . O1 O 0.5527(3) 0.4547(2) 0.25139(14) 0.0323 1.0000 Uani . . . . . . O2 O 0.8850(3) 0.4609(2) 0.40292(13) 0.0286 1.0000 Uani . . . . . . Si1 Si 0.57617(19) 0.13859(11) 0.38393(7) 0.0287 1.0000 Uani . . . . . . Si2 Si 0.79151(18) 0.16872(11) 0.29617(8) 0.0283 1.0000 Uani . . . . . . C1 C 0.5083(10) 0.7005(7) 0.3648(4) 0.0241 0.5000 Uani . U . . . . C2 C 0.6602(8) 0.7375(3) 0.3540(2) 0.0224 1.0000 Uani . U . . . . C3 C 0.3595(5) 0.5537(8) 0.3944(5) 0.0448 0.5000 Uani D U . . . . C4 C 0.5940(12) 0.5984(9) 0.4640(3) 0.0455 0.5000 Uani D U . . . . C5 C 0.4634(4) 0.5429(3) 0.22481(16) 0.0227 1.0000 Uani . . . . . . C6 C 0.3152(6) 0.5213(4) 0.1947(2) 0.0245 1.0000 Uani . U . . . . C7 C 0.2266(7) 0.6205(6) 0.1737(3) 0.0281 1.0000 Uani . . . . . . C8 C 0.2787(5) 0.7387(3) 0.17777(17) 0.0248 1.0000 Uani . U . . . . C9 C 0.4288(4) 0.7563(3) 0.20342(17) 0.0251 1.0000 Uani . . . . . . C10 C 0.5210(4) 0.6606(3) 0.22672(16) 0.0224 1.0000 Uani . . . . . . C11 C 0.6852(5) 0.6773(4) 0.25254(19) 0.0238 1.0000 Uani . . . . . . C12 C 0.2572(4) 0.3911(4) 0.18414(17) 0.0312 1.0000 Uani D U . . . . C13 C 0.2567(6) 0.3277(5) 0.2451(2) 0.0467 1.0000 Uani D U . . . . C14 C 0.0962(5) 0.3883(4) 0.1471(2) 0.0433 1.0000 Uani D U . . . . C15 C 0.3564(6) 0.3216(4) 0.1479(2) 0.0470 1.0000 Uani D U . . . . C16 C 0.1712(6) 0.8438(5) 0.1559(3) 0.0368 1.0000 Uani . U . . . . C17 C 0.0702(9) 0.8617(8) 0.2005(3) 0.0762 1.0000 Uani . U . . . . C18 C 0.0794(7) 0.8146(5) 0.0926(3) 0.0519 1.0000 Uani . U . . . . C19 C 0.2553(9) 0.9608(7) 0.1509(4) 0.0624 1.0000 Uani . U . . . . C20 C 0.9679(4) 0.5508(3) 0.43182(17) 0.0233 1.0000 Uani . . . . . . C21 C 1.0495(6) 0.5396(4) 0.4923(2) 0.0222 1.0000 Uani . U . . . . C22 C 1.1195(7) 0.6415(5) 0.5197(2) 0.0252 1.0000 Uani . . . . . . C23 C 1.1187(4) 0.7538(3) 0.49056(18) 0.0249 1.0000 Uani . U . . . . C24 C 1.0458(4) 0.7598(3) 0.43016(17) 0.0235 1.0000 Uani . . . . . . C25 C 0.9721(4) 0.6600(3) 0.40067(16) 0.0213 1.0000 Uani . . . . . . C26 C 0.8982(5) 0.6692(3) 0.33428(17) 0.0227 1.0000 Uani . . . . . . C27 C 1.0607(4) 0.4181(4) 0.52585(17) 0.0280 1.0000 Uani D U . . . . C28 C 0.9054(5) 0.3758(4) 0.5353(2) 0.0386 1.0000 Uani D U . . . . C29 C 1.1266(6) 0.3235(4) 0.4885(2) 0.0392 1.0000 Uani D U . . . . C30 C 1.1628(5) 0.4258(4) 0.58944(18) 0.0394 1.0000 Uani D U . . . . C31 C 1.1893(6) 0.8658(5) 0.5252(2) 0.0318 1.0000 Uani . U . . . . C32 C 1.0720(9) 0.9295(6) 0.5539(4) 0.0603 1.0000 Uani . U . . . . C33 C 1.2453(9) 0.9539(6) 0.4821(3) 0.0692 1.0000 Uani . U . . . . C34 C 1.3197(7) 0.8345(5) 0.5759(3) 0.0539 1.0000 Uani . U . . . . C35 C 0.4729(7) 0.2493(5) 0.4226(3) 0.0476 1.0000 Uani . . . . . . C36 C 0.6928(7) 0.0445(5) 0.4447(2) 0.0432 1.0000 Uani . . . . . . C37 C 0.4299(6) 0.0401(4) 0.3376(2) 0.0387 1.0000 Uani . . . . . . C38 C 0.6947(7) 0.0656(5) 0.2350(3) 0.0459 1.0000 Uani . . . . . . C39 C 0.9610(7) 0.0875(6) 0.3377(3) 0.0575 1.0000 Uani . . . . . . C40 C 0.8588(6) 0.3012(5) 0.2581(3) 0.0429 1.0000 Uani . . . . . . C101 C 0.6288(11) 0.6922(9) 0.4135(5) 0.0338 0.5000 Uani . U . . . . C103 C 0.3640(7) 0.6058(12) 0.3722(6) 0.0583 0.5000 Uani D U . . . . C104 C 0.5256(14) 0.5562(10) 0.4655(2) 0.0527 0.5000 Uani D U . . . . H11 H 0.4654 0.7652 0.3873 0.0301 0.5000 Uiso R . . . . . H12 H 0.4410 0.6870 0.3243 0.0301 0.5000 Uiso R . . . . . H21 H 0.7261 0.7487 0.3950 0.0286 0.5000 Uiso R . . . . . H22 H 0.6497 0.8157 0.3316 0.0286 0.5000 Uiso R . . . . . H23 H 0.7248 0.8108 0.3618 0.0286 0.5000 Uiso R . . . . . H24 H 0.5610 0.7596 0.3285 0.0286 0.5000 Uiso R . . . . . H31 H 0.3455 0.4773 0.4162 0.0489 0.5000 Uiso R . . . . . H32 H 0.3060 0.6207 0.4110 0.0489 0.5000 Uiso R . . . . . H33 H 0.3177 0.5439 0.3499 0.0489 0.5000 Uiso R . . . . . H41 H 0.6008 0.5207 0.4868 0.0484 0.5000 Uiso R . . . . . H42 H 0.5371 0.6583 0.4839 0.0484 0.5000 Uiso R . . . . . H43 H 0.6970 0.6297 0.4643 0.0484 0.5000 Uiso R . . . . . H71 H 0.1190 0.6061 0.1550 0.0334 1.0000 Uiso R . . . . . H91 H 0.4716 0.8393 0.2047 0.0298 1.0000 Uiso R . . . . . H111 H 0.7120 0.7623 0.2449 0.0301 1.0000 Uiso R . . . . . H112 H 0.7415 0.6215 0.2301 0.0301 1.0000 Uiso R . . . . . H131 H 0.2194 0.2433 0.2380 0.0519 1.0000 Uiso R . . . . . H132 H 0.3608 0.3267 0.2699 0.0519 1.0000 Uiso R . . . . . H133 H 0.1898 0.3732 0.2676 0.0519 1.0000 Uiso R . . . . . H141 H 0.0606 0.3033 0.1408 0.0513 1.0000 Uiso R . . . . . H142 H 0.0297 0.4335 0.1698 0.0513 1.0000 Uiso R . . . . . H143 H 0.0936 0.4273 0.1066 0.0513 1.0000 Uiso R . . . . . H151 H 0.3201 0.2369 0.1411 0.0568 1.0000 Uiso R . . . . . H152 H 0.4619 0.3214 0.1714 0.0568 1.0000 Uiso R . . . . . H153 H 0.3526 0.3620 0.1077 0.0568 1.0000 Uiso R . . . . . H171 H -0.0001 0.9300 0.1873 0.0877 1.0000 Uiso R . . . . . H172 H 0.1315 0.8793 0.2418 0.0877 1.0000 Uiso R . . . . . H173 H 0.0116 0.7862 0.2022 0.0877 1.0000 Uiso R . . . . . H181 H 0.0079 0.8814 0.0779 0.0561 1.0000 Uiso R . . . . . H182 H 0.1497 0.8040 0.0639 0.0561 1.0000 Uiso R . . . . . H183 H 0.0222 0.7383 0.0945 0.0561 1.0000 Uiso R . . . . . H191 H 0.1831 1.0278 0.1376 0.0689 1.0000 Uiso R . . . . . H192 H 0.3198 0.9815 0.1912 0.0689 1.0000 Uiso R . . . . . H193 H 0.3196 0.9488 0.1200 0.0689 1.0000 Uiso R . . . . . H221 H 1.1741 0.6349 0.5630 0.0287 1.0000 Uiso R . . . . . H241 H 1.0461 0.8371 0.4073 0.0284 1.0000 Uiso R . . . . . H261 H 0.9217 0.7503 0.3193 0.0282 1.0000 Uiso R . . . . . H262 H 0.9436 0.6056 0.3121 0.0282 1.0000 Uiso R . . . . . H281 H 0.9150 0.2968 0.5571 0.0503 1.0000 Uiso R . . . . . H282 H 0.8634 0.4369 0.5601 0.0503 1.0000 Uiso R . . . . . H283 H 0.8369 0.3667 0.4947 0.0503 1.0000 Uiso R . . . . . H291 H 1.1345 0.2439 0.5098 0.0505 1.0000 Uiso R . . . . . H292 H 1.2283 0.3499 0.4834 0.0505 1.0000 Uiso R . . . . . H293 H 1.0594 0.3158 0.4476 0.0505 1.0000 Uiso R . . . . . H301 H 1.1686 0.3461 0.6105 0.0485 1.0000 Uiso R . . . . . H302 H 1.2653 0.4509 0.5847 0.0485 1.0000 Uiso R . . . . . H303 H 1.1211 0.4871 0.6143 0.0485 1.0000 Uiso R . . . . . H321 H 1.1164 1.0025 0.5767 0.0702 1.0000 Uiso R . . . . . H322 H 1.0366 0.8727 0.5827 0.0702 1.0000 Uiso R . . . . . H323 H 0.9856 0.9538 0.5213 0.0702 1.0000 Uiso R . . . . . H331 H 1.2910 1.0261 0.5052 0.0746 1.0000 Uiso R . . . . . H332 H 1.3226 0.9119 0.4636 0.0746 1.0000 Uiso R . . . . . H333 H 1.1604 0.9797 0.4491 0.0746 1.0000 Uiso R . . . . . H341 H 1.3625 0.9094 0.5973 0.0583 1.0000 Uiso R . . . . . H342 H 1.3988 0.7921 0.5587 0.0583 1.0000 Uiso R . . . . . H343 H 1.2830 0.7804 0.6056 0.0583 1.0000 Uiso R . . . . . H351 H 0.4101 0.2052 0.4473 0.0605 1.0000 Uiso R . . . . . H352 H 0.5460 0.3020 0.4500 0.0605 1.0000 Uiso R . . . . . H353 H 0.4071 0.3000 0.3914 0.0605 1.0000 Uiso R . . . . . H361 H 0.6258 -0.0016 0.4668 0.0533 1.0000 Uiso R . . . . . H362 H 0.7600 0.0979 0.4741 0.0533 1.0000 Uiso R . . . . . H363 H 0.7549 -0.0128 0.4257 0.0533 1.0000 Uiso R . . . . . H371 H 0.3754 -0.0047 0.3653 0.0464 1.0000 Uiso R . . . . . H372 H 0.4791 -0.0185 0.3139 0.0464 1.0000 Uiso R . . . . . H373 H 0.3573 0.0907 0.3088 0.0464 1.0000 Uiso R . . . . . H381 H 0.7666 0.0393 0.2091 0.0557 1.0000 Uiso R . . . . . H382 H 0.6571 -0.0064 0.2542 0.0557 1.0000 Uiso R . . . . . H383 H 0.6084 0.1084 0.2091 0.0557 1.0000 Uiso R . . . . . H391 H 1.0229 0.0598 0.3081 0.0705 1.0000 Uiso R . . . . . H392 H 1.0217 0.1427 0.3683 0.0705 1.0000 Uiso R . . . . . H393 H 0.9285 0.0164 0.3592 0.0705 1.0000 Uiso R . . . . . H401 H 0.9251 0.2739 0.2301 0.0622 1.0000 Uiso R . . . . . H402 H 0.9159 0.3563 0.2897 0.0622 1.0000 Uiso R . . . . . H403 H 0.7704 0.3448 0.2342 0.0622 1.0000 Uiso R . . . . . H1011 H 0.5853 0.7573 0.4355 0.0407 0.5000 Uiso R . . . . . H1012 H 0.7252 0.6641 0.4392 0.0407 0.5000 Uiso R . . . . . H1031 H 0.3071 0.5284 0.3666 0.0590 0.5000 Uiso R . . . . . H1032 H 0.3162 0.6617 0.3977 0.0590 0.5000 Uiso R . . . . . H1033 H 0.3628 0.6433 0.3314 0.0590 0.5000 Uiso R . . . . . H1041 H 0.4602 0.4860 0.4703 0.0565 0.5000 Uiso R . . . . . H1042 H 0.4931 0.6278 0.4866 0.0565 0.5000 Uiso R . . . . . H1043 H 0.6319 0.5364 0.4840 0.0565 0.5000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sm1 0.02218(7) 0.01591(7) 0.02636(7) -0.00034(13) 0.00565(5) -0.00023(14) N1 0.0451(19) 0.0277(16) 0.051(2) -0.0011(15) 0.0264(16) 0.0029(14) N2 0.0189(14) 0.0212(14) 0.0176(14) -0.0030(11) 0.0035(11) 0.0021(12) N3 0.0313(19) 0.0165(11) 0.0278(15) 0.0047(19) 0.0044(13) 0.0017(19) O1 0.0319(14) 0.0192(12) 0.0381(16) 0.0020(11) -0.0117(12) 0.0004(10) O2 0.0305(14) 0.0208(12) 0.0301(14) 0.0009(10) -0.0043(11) -0.0035(10) Si1 0.0391(7) 0.0215(6) 0.0262(6) 0.0028(5) 0.0084(5) 0.0035(5) Si2 0.0313(7) 0.0221(6) 0.0318(6) -0.0018(5) 0.0072(5) 0.0067(5) C1 0.027(4) 0.019(3) 0.026(3) -0.002(3) 0.006(3) 0.005(3) C2 0.0218(16) 0.0203(13) 0.024(3) -0.0027(15) 0.0023(18) 0.0021(18) C3 0.055(5) 0.027(4) 0.054(5) 0.015(4) 0.015(4) 0.023(4) C4 0.052(5) 0.036(5) 0.046(5) 0.003(4) 0.005(4) 0.005(4) C5 0.0221(17) 0.0222(17) 0.0216(16) 0.0023(13) -0.0008(13) 0.0024(13) C6 0.021(2) 0.0256(16) 0.026(2) 0.0041(13) 0.0029(16) -0.0034(15) C7 0.021(2) 0.040(3) 0.024(2) 0.001(2) 0.005(2) -0.007(2) C8 0.0279(19) 0.0256(18) 0.0187(17) 0.0032(14) -0.0009(15) 0.0041(15) C9 0.0281(18) 0.0209(17) 0.0245(18) 0.0002(13) 0.0007(14) -0.0014(14) C10 0.0250(18) 0.0205(16) 0.0201(16) 0.0029(13) 0.0002(13) -0.0007(13) C11 0.0240(19) 0.0254(18) 0.0204(19) -0.0017(16) 0.0005(16) -0.0044(15) C12 0.0293(17) 0.029(2) 0.030(2) 0.0039(14) -0.0068(14) -0.0095(15) C13 0.045(3) 0.043(2) 0.044(2) 0.0216(19) -0.0093(15) -0.018(2) C14 0.0329(16) 0.043(2) 0.045(2) 0.0090(19) -0.0137(15) -0.0144(15) C15 0.049(2) 0.029(2) 0.060(3) -0.0103(19) 0.003(2) -0.0041(19) C16 0.036(2) 0.036(2) 0.035(2) 0.0052(19) -0.0010(19) 0.0129(19) C17 0.082(4) 0.092(5) 0.061(4) 0.015(3) 0.029(3) 0.050(4) C18 0.054(3) 0.044(3) 0.047(3) 0.009(2) -0.017(2) 0.015(2) C19 0.059(4) 0.033(3) 0.085(5) 0.005(3) -0.013(3) 0.011(3) C20 0.0224(16) 0.0204(16) 0.0262(17) 0.0001(13) 0.0029(13) -0.0008(13) C21 0.019(2) 0.0256(15) 0.0217(18) 0.0019(14) 0.0041(15) 0.0037(13) C22 0.027(3) 0.027(2) 0.019(2) 0.0029(18) -0.0020(19) -0.0017(19) C23 0.0210(17) 0.0266(18) 0.0257(18) -0.0007(14) 0.0014(15) 0.0010(14) C24 0.0233(17) 0.0214(16) 0.0235(17) 0.0030(13) -0.0010(14) -0.0028(13) C25 0.0168(15) 0.0223(16) 0.0239(17) 0.0032(13) 0.0017(13) -0.0015(13) C26 0.0226(19) 0.0207(17) 0.0227(18) 0.0030(14) -0.0005(15) -0.0019(15) C27 0.0306(17) 0.026(2) 0.0274(17) 0.0050(15) 0.0068(13) 0.0002(15) C28 0.0354(16) 0.038(2) 0.044(2) 0.0111(19) 0.0121(15) -0.0036(17) C29 0.050(2) 0.0289(17) 0.041(2) 0.0091(15) 0.0144(19) 0.0146(18) C30 0.045(2) 0.039(2) 0.0308(15) 0.0134(14) -0.0014(14) -0.0006(19) C31 0.033(2) 0.029(2) 0.028(2) -0.0069(17) -0.0070(18) 0.0023(18) C32 0.046(3) 0.047(4) 0.083(5) -0.033(3) 0.000(3) 0.004(3) C33 0.102(5) 0.056(3) 0.041(3) 0.001(2) -0.005(3) -0.045(3) C34 0.052(3) 0.043(3) 0.053(3) -0.002(2) -0.023(3) 0.001(2) C35 0.065(4) 0.042(3) 0.039(3) 0.000(2) 0.018(2) 0.010(3) C36 0.061(4) 0.037(2) 0.033(2) 0.010(2) 0.011(2) 0.007(2) C37 0.039(3) 0.031(2) 0.047(3) 0.0052(19) 0.010(2) -0.0018(19) C38 0.055(3) 0.044(3) 0.042(3) -0.014(2) 0.016(2) 0.003(2) C39 0.054(3) 0.056(3) 0.060(3) -0.006(3) 0.004(3) 0.031(3) C40 0.038(2) 0.040(3) 0.059(3) 0.003(2) 0.029(2) 0.009(2) C101 0.031(4) 0.031(4) 0.042(5) -0.001(4) 0.012(4) 0.008(3) C103 0.063(6) 0.049(6) 0.053(6) -0.010(5) -0.011(5) 0.030(5) C104 0.051(5) 0.047(5) 0.054(5) -0.026(4) -0.004(5) 0.013(4) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sm1 . N1 . 2.652(3) yes Sm1 . N2 . 2.669(3) yes Sm1 . N3 . 2.313(3) yes Sm1 . O1 . 2.188(3) yes Sm1 . O2 . 2.170(3) yes N1 . C1 . 1.541(8) yes N1 . C3 . 1.453(2) yes N1 . C4 . 1.447(2) yes N1 . C101 . 1.576(10) yes N1 . C103 . 1.447(2) yes N1 . C104 . 1.452(2) yes N2 . C2 . 1.455(5) yes N2 . C11 . 1.504(5) yes N2 . C26 . 1.490(5) yes N3 . Si1 . 1.691(5) yes N3 . Si2 . 1.701(6) yes O1 . C5 . 1.336(4) yes O2 . C20 . 1.340(4) yes Si1 . C35 . 1.863(6) yes Si1 . C36 . 1.871(5) yes Si1 . C37 . 1.872(5) yes Si2 . C38 . 1.868(6) yes Si2 . C39 . 1.870(5) yes Si2 . C40 . 1.864(5) yes C1 . C2 . 1.509(11) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C2 . C101 . 1.503(11) yes C2 . H21 . 1.000 no C2 . H22 . 1.000 no C2 . H23 . 1.000 no C2 . H24 . 1.000 no C3 . H31 . 1.000 no C3 . H32 . 1.000 no C3 . H33 . 1.000 no C4 . H41 . 1.000 no C4 . H42 . 1.000 no C4 . H43 . 1.000 no C5 . C6 . 1.406(6) yes C5 . C10 . 1.408(5) yes C6 . C7 . 1.393(8) yes C6 . C12 . 1.543(6) yes C7 . C8 . 1.394(7) yes C7 . H71 . 1.000 no C8 . C9 . 1.389(5) yes C8 . C16 . 1.541(6) yes C9 . C10 . 1.391(5) yes C9 . H91 . 1.000 no C10 . C11 . 1.505(5) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C12 . C13 . 1.537(4) yes C12 . C14 . 1.537(4) yes C12 . C15 . 1.537(4) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no C13 . H133 . 1.000 no C14 . H141 . 1.000 no C14 . H142 . 1.000 no C14 . H143 . 1.000 no C15 . H151 . 1.000 no C15 . H152 . 1.000 no C15 . H153 . 1.000 no C16 . C17 . 1.498(8) yes C16 . C18 . 1.531(8) yes C16 . C19 . 1.525(10) yes C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no C18 . H181 . 1.000 no C18 . H182 . 1.000 no C18 . H183 . 1.000 no C19 . H191 . 1.000 no C19 . H192 . 1.000 no C19 . H193 . 1.000 no C20 . C21 . 1.415(6) yes C20 . C25 . 1.404(5) yes C21 . C22 . 1.383(8) yes C21 . C27 . 1.539(6) yes C22 . C23 . 1.408(7) yes C22 . H221 . 1.000 no C23 . C24 . 1.385(5) yes C23 . C31 . 1.539(6) yes C24 . C25 . 1.393(5) yes C24 . H241 . 1.000 no C25 . C26 . 1.509(5) yes C26 . H261 . 1.000 no C26 . H262 . 1.000 no C27 . C28 . 1.545(4) yes C27 . C29 . 1.537(4) yes C27 . C30 . 1.541(4) yes C28 . H281 . 1.000 no C28 . H282 . 1.000 no C28 . H283 . 1.000 no C29 . H291 . 1.000 no C29 . H292 . 1.000 no C29 . H293 . 1.000 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no C31 . C32 . 1.525(9) yes C31 . C33 . 1.530(8) yes C31 . C34 . 1.514(7) yes C32 . H321 . 1.000 no C32 . H322 . 1.000 no C32 . H323 . 1.000 no C33 . H331 . 1.000 no C33 . H332 . 1.000 no C33 . H333 . 1.000 no C34 . H341 . 1.000 no C34 . H342 . 1.000 no C34 . H343 . 1.000 no C35 . H351 . 1.000 no C35 . H352 . 1.000 no C35 . H353 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 1.000 no C36 . H363 . 1.000 no C37 . H371 . 1.000 no C37 . H372 . 1.000 no C37 . H373 . 1.000 no C38 . H381 . 1.000 no C38 . H382 . 1.000 no C38 . H383 . 1.000 no C39 . H391 . 1.000 no C39 . H392 . 1.000 no C39 . H393 . 1.000 no C40 . H401 . 1.000 no C40 . H402 . 1.000 no C40 . H403 . 1.000 no C101 . H1011 . 1.000 no C101 . H1012 . 1.000 no C103 . H1031 . 1.000 no C103 . H1032 . 1.000 no C103 . H1033 . 1.000 no C104 . H1041 . 1.000 no C104 . H1042 . 1.000 no C104 . H1043 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Sm1 . N2 . 69.53(10) yes N1 . Sm1 . N3 . 133.99(17) yes N2 . Sm1 . N3 . 156.48(16) yes N1 . Sm1 . O1 . 99.83(11) yes N2 . Sm1 . O1 . 74.91(9) yes N3 . Sm1 . O1 . 97.27(18) yes N1 . Sm1 . O2 . 96.21(11) yes N2 . Sm1 . O2 . 75.41(10) yes N3 . Sm1 . O2 . 98.52(18) yes O1 . Sm1 . O2 . 138.50(11) yes Sm1 . N1 . C1 . 106.6(3) yes Sm1 . N1 . C3 . 113.3(4) yes C1 . N1 . C3 . 100.4(5) yes Sm1 . N1 . C4 . 109.8(5) yes C1 . N1 . C4 . 112.0(6) yes C3 . N1 . C4 . 114.2(7) yes Sm1 . N1 . C101 . 102.3(4) yes C1 . N1 . C101 . 52.9(5) yes C3 . N1 . C101 . 141.1(6) yes C4 . N1 . C101 . 64.4(6) yes Sm1 . N1 . C103 . 116.5(5) yes C1 . N1 . C103 . 70.1(7) yes C3 . N1 . C103 . 30.8(6) yes C4 . N1 . C103 . 130.8(8) yes C101 . N1 . C103 . 118.0(7) yes Sm1 . N1 . C104 . 113.6(4) yes C1 . N1 . C104 . 133.0(6) yes C3 . N1 . C104 . 85.3(7) yes C4 . N1 . C104 . 31.5(6) yes C101 . N1 . C104 . 94.6(7) yes C103 . N1 . C104 . 109.8(8) yes Sm1 . N2 . C2 . 110.4(2) yes Sm1 . N2 . C11 . 111.1(2) yes C2 . N2 . C11 . 109.7(3) yes Sm1 . N2 . C26 . 109.2(2) yes C2 . N2 . C26 . 110.4(4) yes C11 . N2 . C26 . 106.0(3) yes Sm1 . N3 . Si1 . 118.7(3) yes Sm1 . N3 . Si2 . 112.7(2) yes Si1 . N3 . Si2 . 128.51(18) yes Sm1 . O1 . C5 . 131.7(2) yes Sm1 . O2 . C20 . 140.8(2) yes N3 . Si1 . C35 . 106.5(2) yes N3 . Si1 . C36 . 113.3(3) yes C35 . Si1 . C36 . 107.4(3) yes N3 . Si1 . C37 . 114.8(3) yes C35 . Si1 . C37 . 105.9(3) yes C36 . Si1 . C37 . 108.4(2) yes N3 . Si2 . C38 . 113.5(3) yes N3 . Si2 . C39 . 113.3(3) yes C38 . Si2 . C39 . 107.0(3) yes N3 . Si2 . C40 . 108.17(19) yes C38 . Si2 . C40 . 107.5(3) yes C39 . Si2 . C40 . 107.1(3) yes N1 . C1 . C2 . 111.2(6) yes N1 . C1 . H11 . 109.4 no C2 . C1 . H11 . 110.3 no N1 . C1 . H12 . 108.2 no C2 . C1 . H12 . 108.3 no H11 . C1 . H12 . 109.5 no C1 . C2 . N2 . 115.7(4) yes C1 . C2 . C101 . 54.9(5) yes N2 . C2 . C101 . 115.8(5) yes C1 . C2 . H21 . 106.9 no N2 . C2 . H21 . 108.2 no C101 . C2 . H21 . 54.2 no C1 . C2 . H22 . 108.5 no N2 . C2 . H22 . 107.9 no C101 . C2 . H22 . 136.1 no H21 . C2 . H22 . 109.5 no C1 . C2 . H23 . 136.1 no N2 . C2 . H23 . 108.0 no C101 . C2 . H23 . 109.1 no H21 . C2 . H23 . 60.8 no H22 . C2 . H23 . 51.2 no C1 . C2 . H24 . 53.4 no N2 . C2 . H24 . 108.1 no C101 . C2 . H24 . 106.3 no H21 . C2 . H24 . 143.6 no H22 . C2 . H24 . 60.8 no H23 . C2 . H24 . 109.5 no N1 . C3 . H31 . 110.6 no N1 . C3 . H32 . 110.0 no H31 . C3 . H32 . 109.5 no N1 . C3 . H33 . 107.8 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no N1 . C4 . H41 . 110.9 no N1 . C4 . H42 . 108.6 no H41 . C4 . H42 . 109.5 no N1 . C4 . H43 . 108.8 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no O1 . C5 . C6 . 122.1(3) yes O1 . C5 . C10 . 118.6(3) yes C6 . C5 . C10 . 119.3(3) yes C5 . C6 . C7 . 117.7(5) yes C5 . C6 . C12 . 120.1(4) yes C7 . C6 . C12 . 122.2(5) yes C6 . C7 . C8 . 123.9(5) yes C6 . C7 . H71 . 118.0 no C8 . C7 . H71 . 118.1 no C7 . C8 . C9 . 117.0(4) yes C7 . C8 . C16 . 120.5(4) yes C9 . C8 . C16 . 122.5(4) yes C8 . C9 . C10 . 121.3(3) yes C8 . C9 . H91 . 119.2 no C10 . C9 . H91 . 119.4 no C5 . C10 . C9 . 120.4(3) yes C5 . C10 . C11 . 117.5(3) yes C9 . C10 . C11 . 122.0(3) yes C10 . C11 . N2 . 115.4(3) yes C10 . C11 . H111 . 108.0 no N2 . C11 . H111 . 108.2 no C10 . C11 . H112 . 107.5 no N2 . C11 . H112 . 108.2 no H111 . C11 . H112 . 109.5 no C6 . C12 . C13 . 110.8(4) yes C6 . C12 . C14 . 111.3(4) yes C13 . C12 . C14 . 107.5(3) yes C6 . C12 . C15 . 109.5(3) yes C13 . C12 . C15 . 110.0(4) yes C14 . C12 . C15 . 107.6(4) yes C12 . C13 . H131 . 110.4 no C12 . C13 . H132 . 109.1 no H131 . C13 . H132 . 109.5 no C12 . C13 . H133 . 108.8 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no C12 . C14 . H141 . 110.2 no C12 . C14 . H142 . 109.0 no H141 . C14 . H142 . 109.5 no C12 . C14 . H143 . 109.3 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C12 . C15 . H151 . 110.1 no C12 . C15 . H152 . 109.1 no H151 . C15 . H152 . 109.5 no C12 . C15 . H153 . 109.2 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no C8 . C16 . C17 . 109.0(5) yes C8 . C16 . C18 . 109.3(4) yes C17 . C16 . C18 . 110.4(6) yes C8 . C16 . C19 . 111.9(5) yes C17 . C16 . C19 . 108.6(6) yes C18 . C16 . C19 . 107.8(5) yes C16 . C17 . H171 . 110.3 no C16 . C17 . H172 . 109.7 no H171 . C17 . H172 . 109.5 no C16 . C17 . H173 . 108.5 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C16 . C18 . H181 . 110.4 no C16 . C18 . H182 . 108.5 no H181 . C18 . H182 . 109.5 no C16 . C18 . H183 . 109.5 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no C16 . C19 . H191 . 110.3 no C16 . C19 . H192 . 110.2 no H191 . C19 . H192 . 109.5 no C16 . C19 . H193 . 107.9 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no O2 . C20 . C21 . 122.4(3) yes O2 . C20 . C25 . 118.3(3) yes C21 . C20 . C25 . 119.3(3) yes C20 . C21 . C22 . 117.5(4) yes C20 . C21 . C27 . 121.1(4) yes C22 . C21 . C27 . 121.4(5) yes C21 . C22 . C23 . 124.1(5) yes C21 . C22 . H221 . 117.9 no C23 . C22 . H221 . 118.0 no C22 . C23 . C24 . 116.9(4) yes C22 . C23 . C31 . 121.4(4) yes C24 . C23 . C31 . 121.6(4) yes C23 . C24 . C25 . 121.2(3) yes C23 . C24 . H241 . 119.4 no C25 . C24 . H241 . 119.5 no C20 . C25 . C24 . 120.7(3) yes C20 . C25 . C26 . 119.7(3) yes C24 . C25 . C26 . 119.5(3) yes C25 . C26 . N2 . 116.4(3) yes C25 . C26 . H261 . 107.9 no N2 . C26 . H261 . 108.3 no C25 . C26 . H262 . 107.0 no N2 . C26 . H262 . 107.7 no H261 . C26 . H262 . 109.5 no C21 . C27 . C28 . 111.1(4) yes C21 . C27 . C29 . 109.4(3) yes C28 . C27 . C29 . 109.4(4) yes C21 . C27 . C30 . 111.9(4) yes C28 . C27 . C30 . 107.1(3) yes C29 . C27 . C30 . 108.1(4) yes C27 . C28 . H281 . 109.9 no C27 . C28 . H282 . 109.2 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.3 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no C27 . C29 . H291 . 110.3 no C27 . C29 . H292 . 109.4 no H291 . C29 . H292 . 109.5 no C27 . C29 . H293 . 108.8 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no C27 . C30 . H301 . 110.6 no C27 . C30 . H302 . 108.9 no H301 . C30 . H302 . 109.5 no C27 . C30 . H303 . 108.9 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no C23 . C31 . C32 . 109.3(5) yes C23 . C31 . C33 . 111.1(4) yes C32 . C31 . C33 . 108.4(5) yes C23 . C31 . C34 . 112.3(4) yes C32 . C31 . C34 . 107.6(5) yes C33 . C31 . C34 . 108.0(5) yes C31 . C32 . H321 . 110.2 no C31 . C32 . H322 . 108.7 no H321 . C32 . H322 . 109.5 no C31 . C32 . H323 . 109.5 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no C31 . C33 . H331 . 110.2 no C31 . C33 . H332 . 108.1 no H331 . C33 . H332 . 109.5 no C31 . C33 . H333 . 110.1 no H331 . C33 . H333 . 109.5 no H332 . C33 . H333 . 109.5 no C31 . C34 . H341 . 110.0 no C31 . C34 . H342 . 109.7 no H341 . C34 . H342 . 109.5 no C31 . C34 . H343 . 108.7 no H341 . C34 . H343 . 109.5 no H342 . C34 . H343 . 109.5 no Si1 . C35 . H351 . 109.2 no Si1 . C35 . H352 . 109.6 no H351 . C35 . H352 . 109.5 no Si1 . C35 . H353 . 109.6 no H351 . C35 . H353 . 109.5 no H352 . C35 . H353 . 109.5 no Si1 . C36 . H361 . 109.4 no Si1 . C36 . H362 . 109.4 no H361 . C36 . H362 . 109.5 no Si1 . C36 . H363 . 109.6 no H361 . C36 . H363 . 109.5 no H362 . C36 . H363 . 109.5 no Si1 . C37 . H371 . 109.5 no Si1 . C37 . H372 . 109.2 no H371 . C37 . H372 . 109.5 no Si1 . C37 . H373 . 109.6 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no Si2 . C38 . H381 . 109.6 no Si2 . C38 . H382 . 109.2 no H381 . C38 . H382 . 109.5 no Si2 . C38 . H383 . 109.6 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no Si2 . C39 . H391 . 109.8 no Si2 . C39 . H392 . 109.5 no H391 . C39 . H392 . 109.5 no Si2 . C39 . H393 . 109.1 no H391 . C39 . H393 . 109.5 no H392 . C39 . H393 . 109.5 no Si2 . C40 . H401 . 109.9 no Si2 . C40 . H402 . 109.5 no H401 . C40 . H402 . 109.5 no Si2 . C40 . H403 . 109.0 no H401 . C40 . H403 . 109.5 no H402 . C40 . H403 . 109.5 no N1 . C101 . C2 . 109.6(7) yes N1 . C101 . H1011 . 110.0 no C2 . C101 . H1011 . 110.8 no N1 . C101 . H1012 . 108.6 no C2 . C101 . H1012 . 108.2 no H1011 . C101 . H1012 . 109.5 no N1 . C103 . H1031 . 109.4 no N1 . C103 . H1032 . 110.2 no H1031 . C103 . H1032 . 109.5 no N1 . C103 . H1033 . 108.8 no H1031 . C103 . H1033 . 109.5 no H1032 . C103 . H1033 . 109.5 no N1 . C104 . H1041 . 110.3 no N1 . C104 . H1042 . 110.1 no H1041 . C104 . H1042 . 109.5 no N1 . C104 . H1043 . 107.9 no H1041 . C104 . H1043 . 109.5 no H1042 . C104 . H1043 . 109.5 no