# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Philip Mountford' _publ_contact_author_email PHILIP.MOUNTFORD@CHEM.OX.AC.UK _publ_section_title ; Dicationic and zwitterionic catalysts for the amine-initiated, immortal ring-opening polymerisation of rac-lactide: facile synthesis of amine-terminated, highly heterotactic PLA ; loop_ _publ_author_name 'Philip Mountford' 'Lawrence Clark' 'Michael G. Cushion' 'Robbert Duchateaub' 'Hellen E. Dyer' ; A.D.Schwarz ; data_Compound_1[BPh4]2 _database_code_depnum_ccdc_archive 'CCDC 748246' #TrackingRef 'B919162C.cif' # Local code MGC44 _chemical_name_systematic ; [Y{H(Me2pz)3}(OiPr)(THF)3][BPh4]2 . 0.75(THF) ; _chemical_melting_point ? _publ_section_exptl_refinement ; Crystals of 1-[BPh4]2 contain two independent ytrrium dications, four [BPh4]- anions and two THF molecules of crystallization in the asymmetric unit. One of the THF was best modelled as having half chemical occupancy. Each THF was positionally and anisotropically refined subject to loose retraints applied to the O-C and C-C distances and displacement parameters. H atoms were placed in calculated positions and refined in a riding model. Methyl group orientations were confirmed by reference to a Fourier difference map. ; _cell_length_a 18.7867(2) _cell_length_b 20.3526(2) _cell_length_c 22.6804(3) _cell_angle_alpha 111.9457(6) _cell_angle_beta 107.6075(5) _cell_angle_gamma 94.1956(7) _cell_volume 7494.82(16) _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? 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 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' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 _chemical_formula_sum 'C82 H98 B2 N6 O4.75 Y1' _chemical_formula_moiety 'C79 H92 B2 N6 O4 Y1, 0.75 (O1 C4 H8)' _chemical_compound_source ? _chemical_formula_weight 1354.24 _cell_measurement_reflns_used 31373 _cell_measurement_theta_min 5 _cell_measurement_theta_max 27 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_max 0.25 _exptl_crystal_density_diffrn 1.200 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2876 _exptl_absorpt_coefficient_mu 0.832 _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 0.85 _diffrn_measurement_device 'Nonius KappaCCD' _diffrn_measurement_device_type Area _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 57506 _reflns_number_total 33830 _diffrn_reflns_av_R_equivalents 0.069 _diffrn_reflns_theta_min 5.090 _diffrn_reflns_theta_max 27.445 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 25.798 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 28 _reflns_limit_h_min -24 _reflns_limit_h_max 24 _reflns_limit_k_min -26 _reflns_limit_k_max 26 _reflns_limit_l_min -29 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 2.19 _oxford_diffrn_Wilson_scale 67.84 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.66 _refine_diff_density_max 1.15 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>3.0\s(I) _refine_ls_number_reflns 25134 _refine_ls_number_restraints 70 _refine_ls_number_parameters 1756 _oxford_refine_ls_R_factor_ref 0.0651 _refine_ls_wR_factor_ref 0.0633 _refine_ls_goodness_of_fit_ref 1.1275 _refine_ls_shift/su_max 0.001167 # The values computed from all data _oxford_reflns_number_all 57506 _refine_ls_R_factor_all 0.1724 _refine_ls_wR_factor_all 0.1221 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 30818 _refine_ls_R_factor_gt 0.0853 _refine_ls_wR_factor_gt 0.0702 _chemical_absolute_configuration . _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: 0.945 0.273 0.659 ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # 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 _oxford_atom_site_special_shape _atom_site_attached_hydrogens Y1 Y 0.82973(2) 0.15035(2) 0.744088(19) 0.0260 1.0000 Uani . . . . . . . N1 N 0.85397(17) 0.04731(17) 0.77825(15) 0.0264 1.0000 Uani . . . . . . . N2 N 0.92444(17) 0.05661(17) 0.82633(15) 0.0263 1.0000 Uani . . . . . . . N3 N 0.93886(18) 0.20973(18) 0.85523(16) 0.0288 1.0000 Uani . . . . . . . N4 N 0.99774(17) 0.17664(17) 0.87272(15) 0.0272 1.0000 Uani . . . . . . . N5 N 0.95036(18) 0.11798(18) 0.72765(16) 0.0310 1.0000 Uani . . . . . . . N6 N 0.99687(17) 0.08954(18) 0.76746(15) 0.0277 1.0000 Uani . . . . . . . O1 O 0.84659(15) 0.23726(15) 0.72498(14) 0.0361 1.0000 Uani . . . . . . . O2 O 0.78640(15) 0.05165(15) 0.63399(13) 0.0322 1.0000 Uani . . . . . . . O3 O 0.77569(15) 0.17746(15) 0.83355(13) 0.0334 1.0000 Uani . . . . . . . O4 O 0.69531(15) 0.14639(16) 0.69429(14) 0.0355 1.0000 Uani . . . . . . . C1 C 0.8073(2) -0.0020(2) 0.7830(2) 0.0305 1.0000 Uani . . . . . . . C2 C 0.8476(2) -0.0228(2) 0.8338(2) 0.0349 1.0000 Uani . . . . . . . C3 C 0.9208(2) 0.0149(2) 0.86072(19) 0.0307 1.0000 Uani . . . . . . . C4 C 0.7256(2) -0.0286(3) 0.7379(2) 0.0418 1.0000 Uani . . . . . . . C5 C 0.9886(2) 0.0162(3) 0.9167(2) 0.0410 1.0000 Uani . . . . . . . C6 C 0.9637(2) 0.2790(2) 0.8995(2) 0.0332 1.0000 Uani . . . . . . . C7 C 1.0395(2) 0.2906(2) 0.9441(2) 0.0411 1.0000 Uani . . . . . . . C8 C 1.0598(2) 0.2252(2) 0.9257(2) 0.0352 1.0000 Uani . . . . . . . C9 C 0.9168(2) 0.3348(2) 0.8993(2) 0.0396 1.0000 Uani . . . . . . . C10 C 1.1340(3) 0.2038(3) 0.9495(2) 0.0485 1.0000 Uani . . . . . . . C11 C 0.9790(2) 0.1093(2) 0.6781(2) 0.0338 1.0000 Uani . . . . . . . C12 C 1.0414(2) 0.0756(3) 0.6861(2) 0.0394 1.0000 Uani . . . . . . . C13 C 1.0528(2) 0.0644(2) 0.7436(2) 0.0318 1.0000 Uani . . . . . . . C14 C 0.9440(3) 0.1323(3) 0.6227(2) 0.0462 1.0000 Uani . . . . . . . C15 C 1.1111(2) 0.0323(3) 0.7785(2) 0.0432 1.0000 Uani . . . . . . . C16 C 0.9922(2) 0.1014(2) 0.83255(18) 0.0263 1.0000 Uani . . . . . . . C17 C 0.8695(3) 0.3031(3) 0.7204(3) 0.0483 1.0000 Uani . . . . . . . C18 C 0.8347(3) 0.2942(3) 0.6469(3) 0.0611 1.0000 Uani . . . . . . . C19 C 0.9563(3) 0.3247(3) 0.7467(3) 0.0709 1.0000 Uani . . . . . . . C20 C 0.8122(3) -0.0164(2) 0.6123(2) 0.0383 1.0000 Uani . . . . . . . C21 C 0.7553(3) -0.0621(3) 0.5422(2) 0.0591 1.0000 Uani . . . . . . . C22 C 0.7381(3) -0.0063(3) 0.5135(2) 0.0661 1.0000 Uani . . . . . . . C23 C 0.7365(3) 0.0577(3) 0.5726(2) 0.0454 1.0000 Uani . . . . . . . C24 C 0.7255(2) 0.2278(3) 0.8466(2) 0.0394 1.0000 Uani . . . . . . . C25 C 0.7480(3) 0.2660(3) 0.9236(2) 0.0430 1.0000 Uani . . . . . . . C26 C 0.8061(3) 0.2266(2) 0.9525(2) 0.0398 1.0000 Uani . . . . . . . C27 C 0.7967(2) 0.1578(2) 0.89158(19) 0.0338 1.0000 Uani . . . . . . . C28 C 0.6628(2) 0.2005(3) 0.6732(2) 0.0396 1.0000 Uani . . . . . . . C29 C 0.5845(2) 0.1949(3) 0.6789(2) 0.0437 1.0000 Uani . . . . . . . C30 C 0.5604(3) 0.1142(3) 0.6559(3) 0.0601 1.0000 Uani . . . . . . . C31 C 0.6326(2) 0.0924(3) 0.6850(2) 0.0426 1.0000 Uani . . . . . . . H41 H 0.7142 -0.0047 0.7084 0.0533 1.0000 Uiso R . . . . . . H42 H 0.6940 -0.0190 0.7647 0.0533 1.0000 Uiso R . . . . . . H43 H 0.7164 -0.0793 0.7117 0.0533 1.0000 Uiso R . . . . . . H51 H 1.0313 0.0492 0.9227 0.0521 1.0000 Uiso R . . . . . . H52 H 0.9785 0.0308 0.9578 0.0521 1.0000 Uiso R . . . . . . H53 H 0.9992 -0.0310 0.9048 0.0521 1.0000 Uiso R . . . . . . H71 H 1.0703 0.3352 0.9795 0.0451 1.0000 Uiso R . . . . . . H91 H 0.8681 0.3125 0.8645 0.0476 1.0000 Uiso R . . . . . . H92 H 0.9109 0.3563 0.9421 0.0476 1.0000 Uiso R . . . . . . H93 H 0.9414 0.3711 0.8909 0.0476 1.0000 Uiso R . . . . . . H101 H 1.1276 0.1530 0.9254 0.0516 1.0000 Uiso R . . . . . . H102 H 1.1491 0.2159 0.9969 0.0516 1.0000 Uiso R . . . . . . H103 H 1.1722 0.2284 0.9411 0.0516 1.0000 Uiso R . . . . . . H121 H 1.0706 0.0634 0.6574 0.0463 1.0000 Uiso R . . . . . . H141 H 0.9022 0.1534 0.6300 0.0610 1.0000 Uiso R . . . . . . H142 H 0.9809 0.1669 0.6229 0.0610 1.0000 Uiso R . . . . . . H143 H 0.9263 0.0914 0.5801 0.0610 1.0000 Uiso R . . . . . . H151 H 1.1021 0.0323 0.8175 0.0526 1.0000 Uiso R . . . . . . H152 H 1.1606 0.0603 0.7919 0.0526 1.0000 Uiso R . . . . . . H153 H 1.1079 -0.0161 0.7483 0.0526 1.0000 Uiso R . . . . . . H161 H 1.0348 0.0872 0.8562 0.0323 1.0000 Uiso R . . . . . . H171 H 0.8510 0.3402 0.7482 0.0631 1.0000 Uiso R . . . . . . H181 H 0.8495 0.3384 0.6442 0.0862 1.0000 Uiso R . . . . . . H182 H 0.8530 0.2570 0.6191 0.0862 1.0000 Uiso R . . . . . . H183 H 0.7806 0.2815 0.6316 0.0862 1.0000 Uiso R . . . . . . H191 H 0.9713 0.3689 0.7443 0.0879 1.0000 Uiso R . . . . . . H192 H 0.9768 0.3304 0.7925 0.0879 1.0000 Uiso R . . . . . . H193 H 0.9749 0.2875 0.7191 0.0879 1.0000 Uiso R . . . . . . H201 H 0.8128 -0.0384 0.6427 0.0459 1.0000 Uiso R . . . . . . H202 H 0.8620 -0.0082 0.6108 0.0459 1.0000 Uiso R . . . . . . H211 H 0.7764 -0.0982 0.5163 0.0568 1.0000 Uiso R . . . . . . H212 H 0.7106 -0.0845 0.5445 0.0568 1.0000 Uiso R . . . . . . H221 H 0.7775 0.0054 0.4987 0.0715 1.0000 Uiso R . . . . . . H222 H 0.6905 -0.0232 0.4766 0.0715 1.0000 Uiso R . . . . . . H231 H 0.7548 0.1018 0.5714 0.0513 1.0000 Uiso R . . . . . . H232 H 0.6858 0.0562 0.5726 0.0513 1.0000 Uiso R . . . . . . H241 H 0.7318 0.2620 0.8283 0.0520 1.0000 Uiso R . . . . . . H242 H 0.6739 0.2020 0.8262 0.0520 1.0000 Uiso R . . . . . . H251 H 0.7701 0.3158 0.9395 0.0553 1.0000 Uiso R . . . . . . H252 H 0.7047 0.2618 0.9363 0.0553 1.0000 Uiso R . . . . . . H261 H 0.8565 0.2546 0.9703 0.0559 1.0000 Uiso R . . . . . . H262 H 0.7957 0.2165 0.9871 0.0559 1.0000 Uiso R . . . . . . H271 H 0.8428 0.1405 0.8962 0.0464 1.0000 Uiso R . . . . . . H272 H 0.7571 0.1216 0.8857 0.0464 1.0000 Uiso R . . . . . . H281 H 0.6933 0.2476 0.7028 0.0599 1.0000 Uiso R . . . . . . H282 H 0.6590 0.1905 0.6278 0.0599 1.0000 Uiso R . . . . . . H291 H 0.5875 0.2204 0.7245 0.0591 1.0000 Uiso R . . . . . . H292 H 0.5508 0.2123 0.6503 0.0591 1.0000 Uiso R . . . . . . H301 H 0.5225 0.1038 0.6728 0.0781 1.0000 Uiso R . . . . . . H302 H 0.5411 0.0903 0.6076 0.0781 1.0000 Uiso R . . . . . . H311 H 0.6362 0.0918 0.7275 0.0542 1.0000 Uiso R . . . . . . H312 H 0.6344 0.0458 0.6548 0.0542 1.0000 Uiso R . . . . . . Y101 Y 0.65986(2) 0.35226(2) 0.282396(19) 0.0263 1.0000 Uani . . . . . . . N101 N 0.53820(17) 0.39971(18) 0.28120(16) 0.0280 1.0000 Uani . . . . . . . N102 N 0.50037(18) 0.42090(18) 0.23158(15) 0.0260 1.0000 Uani . . . . . . . N103 N 0.56696(19) 0.29239(18) 0.16234(16) 0.0320 1.0000 Uani . . . . . . . N104 N 0.51304(19) 0.32627(19) 0.13622(16) 0.0332 1.0000 Uani . . . . . . . N105 N 0.65696(18) 0.43807(19) 0.22522(16) 0.0325 1.0000 Uani . . . . . . . N106 N 0.59052(19) 0.44428(19) 0.18272(16) 0.0315 1.0000 Uani . . . . . . . O101 O 0.74186(16) 0.31184(16) 0.25093(14) 0.0373 1.0000 Uani . . . . . . . O102 O 0.71735(15) 0.46897(15) 0.37389(13) 0.0359 1.0000 Uani . . . . . . . O103 O 0.58615(15) 0.24806(15) 0.27897(14) 0.0361 1.0000 Uani . . . . . . . O104 O 0.72438(14) 0.33433(15) 0.38426(13) 0.0325 1.0000 Uani . . . . . . . C101 C 0.5063(2) 0.4239(2) 0.3281(2) 0.0320 1.0000 Uani . . . . . . . C102 C 0.4496(2) 0.4600(2) 0.3093(2) 0.0300 1.0000 Uani . . . . . . . C103 C 0.4464(2) 0.4578(2) 0.2478(2) 0.0296 1.0000 Uani . . . . . . . C104 C 0.5338(2) 0.4127(3) 0.3921(2) 0.0394 1.0000 Uani . . . . . . . C105 C 0.4000(2) 0.4905(3) 0.2042(2) 0.0403 1.0000 Uani . . . . . . . C106 C 0.5469(2) 0.2238(2) 0.1154(2) 0.0367 1.0000 Uani . . . . . . . C107 C 0.4823(3) 0.2147(3) 0.0606(2) 0.0432 1.0000 Uani . . . . . . . C108 C 0.4612(3) 0.2789(3) 0.0743(2) 0.0412 1.0000 Uani . . . . . . . C109 C 0.5918(3) 0.1683(2) 0.1244(2) 0.0439 1.0000 Uani . . . . . . . C110 C 0.3955(3) 0.3008(3) 0.0354(3) 0.0700 1.0000 Uani . . . . . . . C111 C 0.7120(2) 0.4850(2) 0.2270(2) 0.0377 1.0000 Uani . . . . . . . C112 C 0.6806(3) 0.5217(2) 0.1866(2) 0.0396 1.0000 Uani . . . . . . . C113 C 0.6038(3) 0.4944(2) 0.1590(2) 0.0368 1.0000 Uani . . . . . . . C114 C 0.7944(3) 0.4943(3) 0.2663(3) 0.0516 1.0000 Uani . . . . . . . C115 C 0.5417(3) 0.5108(3) 0.1100(2) 0.0501 1.0000 Uani . . . . . . . C116 C 0.5181(2) 0.4022(2) 0.17044(19) 0.0297 1.0000 Uani . . . . . . . C117 C 0.7901(3) 0.2796(3) 0.2162(3) 0.0547 1.0000 Uani . . . . . . . C118 C 0.7720(4) 0.2876(4) 0.1498(3) 0.0772 1.0000 Uani . . . . . . . C119 C 0.8738(3) 0.3114(4) 0.2619(3) 0.0732 1.0000 Uani . . . . . . . C120 C 0.6851(3) 0.5341(2) 0.3847(2) 0.0460 1.0000 Uani . . . . . . . C121 C 0.7399(3) 0.5916(3) 0.4490(3) 0.0770 1.0000 Uani . . . . . . . C122 C 0.7896(7) 0.5609(7) 0.4840(6) 0.0575 0.5000 Uani . . . . . . . C1221 C 0.8137(6) 0.5667(6) 0.4579(6) 0.0560 0.5000 Uani . . . . . . . C123 C 0.7959(3) 0.4894(3) 0.4240(3) 0.0530 1.0000 Uani . . . . . . . C124 C 0.6201(3) 0.1896(2) 0.2919(3) 0.0478 1.0000 Uani . . . . . . . C125 C 0.5549(3) 0.1259(3) 0.2661(3) 0.0545 1.0000 Uani . . . . . . . C126 C 0.4914(3) 0.1638(3) 0.2770(3) 0.0547 1.0000 Uani . . . . . . . C127 C 0.5033(2) 0.2253(3) 0.2570(2) 0.0436 1.0000 Uani . . . . . . . C128 C 0.7918(3) 0.3023(3) 0.3941(2) 0.0478 1.0000 Uani . . . . . . . C129 C 0.7951(3) 0.2791(3) 0.4501(2) 0.0575 1.0000 Uani . . . . . . . C130 C 0.7662(3) 0.3376(3) 0.4955(2) 0.0569 1.0000 Uani . . . . . . . C131 C 0.7031(3) 0.3513(3) 0.4440(2) 0.0427 1.0000 Uani . . . . . . . H1041 H 0.5730 0.3857 0.3910 0.0513 1.0000 Uiso R . . . . . . H1042 H 0.5534 0.4584 0.4301 0.0513 1.0000 Uiso R . . . . . . H1043 H 0.4925 0.3869 0.3960 0.0513 1.0000 Uiso R . . . . . . H1051 H 0.4116 0.4781 0.1639 0.0513 1.0000 Uiso R . . . . . . H1052 H 0.4119 0.5417 0.2287 0.0513 1.0000 Uiso R . . . . . . H1053 H 0.3471 0.4728 0.1924 0.0513 1.0000 Uiso R . . . . . . H1071 H 0.4576 0.1712 0.0209 0.0508 1.0000 Uiso R . . . . . . H1091 H 0.6332 0.1899 0.1667 0.0606 1.0000 Uiso R . . . . . . H1092 H 0.6111 0.1504 0.0885 0.0606 1.0000 Uiso R . . . . . . H1093 H 0.5597 0.1295 0.1237 0.0606 1.0000 Uiso R . . . . . . H1101 H 0.3973 0.3507 0.0598 0.0681 1.0000 Uiso R . . . . . . H1102 H 0.3985 0.2930 -0.0077 0.0681 1.0000 Uiso R . . . . . . H1103 H 0.3488 0.2728 0.0291 0.0681 1.0000 Uiso R . . . . . . H1121 H 0.7077 0.5576 0.1796 0.0507 1.0000 Uiso R . . . . . . H1141 H 0.7994 0.4633 0.2893 0.0652 1.0000 Uiso R . . . . . . H1142 H 0.8144 0.5432 0.2986 0.0652 1.0000 Uiso R . . . . . . H1143 H 0.8218 0.4819 0.2360 0.0652 1.0000 Uiso R . . . . . . H1151 H 0.4941 0.4825 0.1013 0.0713 1.0000 Uiso R . . . . . . H1152 H 0.5404 0.5608 0.1292 0.0713 1.0000 Uiso R . . . . . . H1153 H 0.5508 0.4991 0.0687 0.0713 1.0000 Uiso R . . . . . . H1161 H 0.4801 0.4149 0.1405 0.0334 1.0000 Uiso R . . . . . . H1171 H 0.7809 0.2294 0.2062 0.0785 1.0000 Uiso R . . . . . . H1181 H 0.8039 0.2654 0.1262 0.1007 1.0000 Uiso R . . . . . . H1182 H 0.7800 0.3377 0.1594 0.1007 1.0000 Uiso R . . . . . . H1183 H 0.7201 0.2653 0.1223 0.1007 1.0000 Uiso R . . . . . . H1191 H 0.9063 0.2892 0.2391 0.0968 1.0000 Uiso R . . . . . . H1192 H 0.8831 0.3618 0.2726 0.0968 1.0000 Uiso R . . . . . . H1193 H 0.8837 0.3046 0.3026 0.0968 1.0000 Uiso R . . . . . . H1201 H 0.6803 0.5480 0.3483 0.0520 1.0000 Uiso R . . . . . . H1202 H 0.6364 0.5253 0.3880 0.0520 1.0000 Uiso R . . . . . . H1211 H 0.7673 0.6251 0.4395 0.0702 0.5000 Uiso R . . . . . . H1212 H 0.7125 0.6162 0.4765 0.0702 0.5000 Uiso R . . . . . . H1221 H 0.8381 0.5929 0.5092 0.0661 0.5000 Uiso R . . . . . . H1222 H 0.7710 0.5484 0.5138 0.0661 0.5000 Uiso R . . . . . . H1223 H 0.8418 0.5812 0.5048 0.0574 0.5000 Uiso R . . . . . . H1224 H 0.8429 0.5867 0.4387 0.0574 0.5000 Uiso R . . . . . . H1231 H 0.8327 0.5001 0.4061 0.0544 0.5000 Uiso R . . . . . . H1232 H 0.8073 0.4520 0.4386 0.0544 0.5000 Uiso R . . . . . . H1241 H 0.6464 0.2051 0.3394 0.0615 1.0000 Uiso R . . . . . . H1242 H 0.6548 0.1768 0.2686 0.0615 1.0000 Uiso R . . . . . . H1251 H 0.5657 0.0972 0.2913 0.0673 1.0000 Uiso R . . . . . . H1252 H 0.5434 0.0963 0.2192 0.0673 1.0000 Uiso R . . . . . . H1261 H 0.4958 0.1816 0.3234 0.0706 1.0000 Uiso R . . . . . . H1262 H 0.4430 0.1323 0.2492 0.0706 1.0000 Uiso R . . . . . . H1271 H 0.4826 0.2643 0.2793 0.0545 1.0000 Uiso R . . . . . . H1272 H 0.4804 0.2095 0.2091 0.0545 1.0000 Uiso R . . . . . . H1281 H 0.8367 0.3369 0.4071 0.0683 1.0000 Uiso R . . . . . . H1282 H 0.7864 0.2619 0.3534 0.0683 1.0000 Uiso R . . . . . . H1291 H 0.8455 0.2767 0.4733 0.0776 1.0000 Uiso R . . . . . . H1292 H 0.7619 0.2334 0.4330 0.0776 1.0000 Uiso R . . . . . . H1301 H 0.8055 0.3799 0.5228 0.0781 1.0000 Uiso R . . . . . . H1302 H 0.7476 0.3225 0.5240 0.0781 1.0000 Uiso R . . . . . . H1311 H 0.6978 0.4003 0.4614 0.0647 1.0000 Uiso R . . . . . . H1312 H 0.6562 0.3201 0.4325 0.0647 1.0000 Uiso R . . . . . . B1 B 1.0144(3) 0.1963(3) 0.4543(2) 0.0304 1.0000 Uani . . . . . . . C32 C 1.0594(2) 0.1650(2) 0.50920(19) 0.0303 1.0000 Uani . . . . . . . C33 C 1.1138(2) 0.2089(3) 0.5734(2) 0.0370 1.0000 Uani . . . . . . . C34 C 1.1574(2) 0.1800(3) 0.6156(2) 0.0480 1.0000 Uani . . . . . . . C35 C 1.1487(2) 0.1069(3) 0.5956(2) 0.0473 1.0000 Uani . . . . . . . C36 C 1.0950(2) 0.0617(3) 0.5331(2) 0.0421 1.0000 Uani . . . . . . . C37 C 1.0520(2) 0.0903(2) 0.4908(2) 0.0376 1.0000 Uani . . . . . . . C38 C 1.0671(2) 0.1885(2) 0.40615(19) 0.0268 1.0000 Uani . . . . . . . C39 C 1.1386(2) 0.2340(3) 0.4322(2) 0.0389 1.0000 Uani . . . . . . . C40 C 1.1865(3) 0.2284(3) 0.3953(2) 0.0437 1.0000 Uani . . . . . . . C41 C 1.1637(3) 0.1756(2) 0.3294(2) 0.0389 1.0000 Uani . . . . . . . C42 C 1.0941(3) 0.1285(3) 0.3028(2) 0.0440 1.0000 Uani . . . . . . . C43 C 1.0475(2) 0.1348(2) 0.3414(2) 0.0378 1.0000 Uani . . . . . . . C44 C 1.0081(2) 0.2814(2) 0.4919(2) 0.0341 1.0000 Uani . . . . . . . C45 C 0.9969(3) 0.3086(3) 0.5536(2) 0.0467 1.0000 Uani . . . . . . . C46 C 0.9859(3) 0.3794(3) 0.5834(3) 0.0605 1.0000 Uani . . . . . . . C47 C 0.9859(3) 0.4244(3) 0.5507(3) 0.0671 1.0000 Uani . . . . . . . C48 C 0.9959(3) 0.3985(3) 0.4886(3) 0.0577 1.0000 Uani . . . . . . . C49 C 1.0072(3) 0.3286(2) 0.4599(2) 0.0407 1.0000 Uani . . . . . . . C50 C 0.9254(2) 0.1524(2) 0.4081(2) 0.0284 1.0000 Uani . . . . . . . C51 C 0.8809(2) 0.1121(3) 0.4275(2) 0.0431 1.0000 Uani . . . . . . . C52 C 0.8049(3) 0.0781(3) 0.3873(3) 0.0576 1.0000 Uani . . . . . . . C53 C 0.7702(3) 0.0836(3) 0.3271(3) 0.0534 1.0000 Uani . . . . . . . C54 C 0.8121(3) 0.1236(3) 0.3067(2) 0.0439 1.0000 Uani . . . . . . . C55 C 0.8871(2) 0.1571(2) 0.3468(2) 0.0344 1.0000 Uani . . . . . . . H331 H 1.1199 0.2600 0.5889 0.0476 1.0000 Uiso R . . . . . . H341 H 1.1944 0.2114 0.6586 0.0618 1.0000 Uiso R . . . . . . H351 H 1.1788 0.0875 0.6243 0.0704 1.0000 Uiso R . . . . . . H361 H 1.0872 0.0107 0.5187 0.0609 1.0000 Uiso R . . . . . . H371 H 1.0158 0.0582 0.4476 0.0539 1.0000 Uiso R . . . . . . H391 H 1.1552 0.2702 0.4775 0.0532 1.0000 Uiso R . . . . . . H401 H 1.2344 0.2612 0.4151 0.0518 1.0000 Uiso R . . . . . . H411 H 1.1958 0.1714 0.3034 0.0498 1.0000 Uiso R . . . . . . H421 H 1.0771 0.0921 0.2576 0.0528 1.0000 Uiso R . . . . . . H431 H 1.0007 0.1005 0.3227 0.0456 1.0000 Uiso R . . . . . . H451 H 0.9965 0.2780 0.5765 0.0587 1.0000 Uiso R . . . . . . H461 H 0.9794 0.3965 0.6262 0.0756 1.0000 Uiso R . . . . . . H471 H 0.9784 0.4724 0.5703 0.0837 1.0000 Uiso R . . . . . . H481 H 0.9951 0.4288 0.4653 0.0673 1.0000 Uiso R . . . . . . H491 H 1.0149 0.3121 0.4177 0.0551 1.0000 Uiso R . . . . . . H511 H 0.9033 0.1081 0.4693 0.0560 1.0000 Uiso R . . . . . . H521 H 0.7766 0.0506 0.4017 0.0732 1.0000 Uiso R . . . . . . H531 H 0.7183 0.0606 0.2999 0.0638 1.0000 Uiso R . . . . . . H541 H 0.7898 0.1276 0.2650 0.0555 1.0000 Uiso R . . . . . . H551 H 0.9146 0.1854 0.3325 0.0424 1.0000 Uiso R . . . . . . B2 B 0.4933(3) 0.2930(3) 0.5361(3) 0.0338 1.0000 Uani . . . . . . . C56 C 0.5155(2) 0.2124(2) 0.50749(19) 0.0327 1.0000 Uani . . . . . . . C57 C 0.4757(3) 0.1486(2) 0.5019(2) 0.0420 1.0000 Uani . . . . . . . C58 C 0.4930(3) 0.0812(3) 0.4729(3) 0.0583 1.0000 Uani . . . . . . . C59 C 0.5534(3) 0.0754(3) 0.4500(3) 0.0599 1.0000 Uani . . . . . . . C60 C 0.5958(3) 0.1378(3) 0.4561(3) 0.0578 1.0000 Uani . . . . . . . C61 C 0.5769(3) 0.2049(3) 0.4843(2) 0.0469 1.0000 Uani . . . . . . . C62 C 0.4396(2) 0.2982(2) 0.5826(2) 0.0322 1.0000 Uani . . . . . . . C63 C 0.4606(3) 0.3464(2) 0.6512(2) 0.0384 1.0000 Uani . . . . . . . C64 C 0.4106(3) 0.3532(3) 0.6872(2) 0.0485 1.0000 Uani . . . . . . . C65 C 0.3375(3) 0.3114(3) 0.6554(3) 0.0532 1.0000 Uani . . . . . . . C66 C 0.3145(3) 0.2637(3) 0.5877(3) 0.0505 1.0000 Uani . . . . . . . C67 C 0.3647(2) 0.2578(2) 0.5527(2) 0.0404 1.0000 Uani . . . . . . . C68 C 0.4412(2) 0.3069(3) 0.4723(2) 0.0405 1.0000 Uani . . . . . . . C69 C 0.4121(2) 0.2555(3) 0.4049(2) 0.0480 1.0000 Uani . . . . . . . C70 C 0.3629(3) 0.2707(4) 0.3522(3) 0.0690 1.0000 Uani . . . . . . . C71 C 0.3432(3) 0.3378(5) 0.3683(4) 0.0763 1.0000 Uani . . . . . . . C72 C 0.3726(4) 0.3904(5) 0.4338(4) 0.0823 1.0000 Uani . . . . . . . C73 C 0.4197(3) 0.3744(3) 0.4848(3) 0.0585 1.0000 Uani . . . . . . . C74 C 0.5759(2) 0.3526(2) 0.5800(2) 0.0370 1.0000 Uani . . . . . . . C75 C 0.6050(3) 0.4024(3) 0.5608(2) 0.0471 1.0000 Uani . . . . . . . C76 C 0.6795(3) 0.4500(3) 0.6011(3) 0.0478 1.0000 Uani . . . . . . . C77 C 0.7215(3) 0.4461(3) 0.6587(3) 0.0578 1.0000 Uani . . . . . . . C78 C 0.6950(3) 0.3986(3) 0.6800(3) 0.0565 1.0000 Uani . . . . . . . C79 C 0.6248(3) 0.3526(3) 0.6414(3) 0.0485 1.0000 Uani . . . . . . . H571 H 0.4346 0.1515 0.5183 0.0447 1.0000 Uiso R . . . . . . H581 H 0.4639 0.0391 0.4698 0.0607 1.0000 Uiso R . . . . . . H591 H 0.5651 0.0296 0.4296 0.0640 1.0000 Uiso R . . . . . . H601 H 0.6380 0.1350 0.4411 0.0707 1.0000 Uiso R . . . . . . H611 H 0.6069 0.2474 0.4889 0.0638 1.0000 Uiso R . . . . . . H631 H 0.5105 0.3761 0.6739 0.0511 1.0000 Uiso R . . . . . . H641 H 0.4275 0.3860 0.7338 0.0612 1.0000 Uiso R . . . . . . H651 H 0.3036 0.3157 0.6797 0.0711 1.0000 Uiso R . . . . . . H661 H 0.2642 0.2349 0.5651 0.0677 1.0000 Uiso R . . . . . . H671 H 0.3475 0.2248 0.5061 0.0526 1.0000 Uiso R . . . . . . H691 H 0.4252 0.2093 0.3945 0.0657 1.0000 Uiso R . . . . . . H701 H 0.3438 0.2355 0.3064 0.0981 1.0000 Uiso R . . . . . . H711 H 0.3089 0.3476 0.3337 0.1130 1.0000 Uiso R . . . . . . H721 H 0.3610 0.4372 0.4443 0.1193 1.0000 Uiso R . . . . . . H731 H 0.4389 0.4101 0.5304 0.0976 1.0000 Uiso R . . . . . . H751 H 0.5753 0.4053 0.5201 0.0672 1.0000 Uiso R . . . . . . H761 H 0.6984 0.4840 0.5871 0.0651 1.0000 Uiso R . . . . . . H771 H 0.7707 0.4768 0.6850 0.0699 1.0000 Uiso R . . . . . . H781 H 0.7248 0.3973 0.7215 0.0671 1.0000 Uiso R . . . . . . H791 H 0.6080 0.3189 0.6567 0.0594 1.0000 Uiso R . . . . . . B101 B 0.2703(3) 0.0121(3) 0.0073(2) 0.0303 1.0000 Uani . . . . . . . C132 C 0.3202(2) -0.0287(2) 0.0512(2) 0.0306 1.0000 Uani . . . . . . . C133 C 0.3572(2) 0.0018(3) 0.1215(2) 0.0377 1.0000 Uani . . . . . . . C134 C 0.4016(2) -0.0351(3) 0.1556(2) 0.0391 1.0000 Uani . . . . . . . C135 C 0.4078(3) -0.1047(3) 0.1190(3) 0.0447 1.0000 Uani . . . . . . . C136 C 0.3710(3) -0.1367(3) 0.0500(2) 0.0423 1.0000 Uani . . . . . . . C137 C 0.3277(2) -0.0996(2) 0.0172(2) 0.0380 1.0000 Uani . . . . . . . C138 C 0.3189(2) 0.0337(2) -0.03516(18) 0.0294 1.0000 Uani . . . . . . . C139 C 0.3872(2) 0.0128(2) -0.03965(19) 0.0321 1.0000 Uani . . . . . . . C140 C 0.4247(2) 0.0301(2) -0.0784(2) 0.0384 1.0000 Uani . . . . . . . C141 C 0.3948(3) 0.0703(3) -0.1134(2) 0.0438 1.0000 Uani . . . . . . . C142 C 0.3281(2) 0.0935(3) -0.1092(2) 0.0449 1.0000 Uani . . . . . . . C143 C 0.2926(2) 0.0766(3) -0.0696(2) 0.0373 1.0000 Uani . . . . . . . C144 C 0.1908(2) -0.0468(2) -0.0463(2) 0.0303 1.0000 Uani . . . . . . . C145 C 0.1630(2) -0.0704(2) -0.11707(19) 0.0343 1.0000 Uani . . . . . . . C146 C 0.0960(3) -0.1230(3) -0.1594(2) 0.0476 1.0000 Uani . . . . . . . C147 C 0.0536(3) -0.1532(3) -0.1329(2) 0.0482 1.0000 Uani . . . . . . . C148 C 0.0793(3) -0.1319(3) -0.0632(2) 0.0441 1.0000 Uani . . . . . . . C149 C 0.1455(2) -0.0804(2) -0.0211(2) 0.0357 1.0000 Uani . . . . . . . C150 C 0.2538(2) 0.0877(2) 0.05624(19) 0.0306 1.0000 Uani . . . . . . . C151 C 0.3140(3) 0.1479(3) 0.1000(2) 0.0421 1.0000 Uani . . . . . . . C152 C 0.3030(3) 0.2121(3) 0.1434(2) 0.0503 1.0000 Uani . . . . . . . C153 C 0.2313(3) 0.2204(3) 0.1455(2) 0.0506 1.0000 Uani . . . . . . . C154 C 0.1706(3) 0.1623(3) 0.1028(2) 0.0447 1.0000 Uani . . . . . . . C155 C 0.1818(2) 0.0980(2) 0.0589(2) 0.0332 1.0000 Uani . . . . . . . H1331 H 0.3524 0.0492 0.1472 0.0485 1.0000 Uiso R . . . . . . H1341 H 0.4271 -0.0125 0.2036 0.0513 1.0000 Uiso R . . . . . . H1351 H 0.4377 -0.1298 0.1416 0.0619 1.0000 Uiso R . . . . . . H1361 H 0.3752 -0.1844 0.0246 0.0571 1.0000 Uiso R . . . . . . H1371 H 0.3013 -0.1234 -0.0306 0.0533 1.0000 Uiso R . . . . . . H1391 H 0.4088 -0.0145 -0.0154 0.0377 1.0000 Uiso R . . . . . . H1401 H 0.4709 0.0147 -0.0799 0.0448 1.0000 Uiso R . . . . . . H1411 H 0.4187 0.0808 -0.1412 0.0552 1.0000 Uiso R . . . . . . H1421 H 0.3074 0.1220 -0.1324 0.0598 1.0000 Uiso R . . . . . . H1431 H 0.2481 0.0944 -0.0660 0.0479 1.0000 Uiso R . . . . . . H1451 H 0.1915 -0.0501 -0.1367 0.0377 1.0000 Uiso R . . . . . . H1461 H 0.0798 -0.1375 -0.2071 0.0542 1.0000 Uiso R . . . . . . H1471 H 0.0075 -0.1881 -0.1619 0.0558 1.0000 Uiso R . . . . . . H1481 H 0.0507 -0.1530 -0.0443 0.0573 1.0000 Uiso R . . . . . . H1491 H 0.1618 -0.0669 0.0265 0.0486 1.0000 Uiso R . . . . . . H1511 H 0.3637 0.1437 0.0991 0.0493 1.0000 Uiso R . . . . . . H1521 H 0.3456 0.2512 0.1725 0.0640 1.0000 Uiso R . . . . . . H1531 H 0.2235 0.2643 0.1752 0.0702 1.0000 Uiso R . . . . . . H1541 H 0.1207 0.1661 0.1033 0.0671 1.0000 Uiso R . . . . . . H1551 H 0.1392 0.0591 0.0291 0.0501 1.0000 Uiso R . . . . . . B102 B 0.2337(3) 0.4937(3) -0.0087(2) 0.0345 1.0000 Uani . . . . . . . C156 C 0.2428(2) 0.4241(2) -0.0710(2) 0.0336 1.0000 Uani . . . . . . . C157 C 0.1811(3) 0.3792(3) -0.1288(2) 0.0576 1.0000 Uani . . . . . . . C158 C 0.1873(4) 0.3171(3) -0.1782(3) 0.0803 1.0000 Uani . . . . . . . C159 C 0.2569(4) 0.2957(3) -0.1710(3) 0.0706 1.0000 Uani . . . . . . . C160 C 0.3194(3) 0.3390(3) -0.1147(2) 0.0518 1.0000 Uani . . . . . . . C161 C 0.3116(3) 0.4008(2) -0.0661(2) 0.0391 1.0000 Uani . . . . . . . C162 C 0.3131(2) 0.5581(2) 0.0292(2) 0.0406 1.0000 Uani . . . . . . . C163 C 0.3500(2) 0.5940(2) 0.1003(2) 0.0448 1.0000 Uani . . . . . . . C164 C 0.4147(3) 0.6496(3) 0.1304(3) 0.0627 1.0000 Uani . . . . . . . C165 C 0.4444(3) 0.6714(3) 0.0914(3) 0.0701 1.0000 Uani . . . . . . . C166 C 0.4108(3) 0.6388(3) 0.0222(3) 0.0687 1.0000 Uani . . . . . . . C167 C 0.3453(3) 0.5822(3) -0.0085(3) 0.0529 1.0000 Uani . . . . . . . C168 C 0.1586(2) 0.5241(2) -0.0410(2) 0.0326 1.0000 Uani . . . . . . . C169 C 0.1618(3) 0.5750(3) -0.0681(2) 0.0465 1.0000 Uani . . . . . . . C170 C 0.0976(3) 0.5978(3) -0.0971(3) 0.0552 1.0000 Uani . . . . . . . C171 C 0.0270(3) 0.5701(3) -0.0996(2) 0.0495 1.0000 Uani . . . . . . . C172 C 0.0207(2) 0.5200(2) -0.0741(2) 0.0378 1.0000 Uani . . . . . . . C173 C 0.0859(2) 0.4984(2) -0.0451(2) 0.0353 1.0000 Uani . . . . . . . C174 C 0.2198(2) 0.4664(2) 0.0475(2) 0.0346 1.0000 Uani . . . . . . . C175 C 0.1943(2) 0.5090(3) 0.0989(2) 0.0471 1.0000 Uani . . . . . . . C176 C 0.1823(3) 0.4876(3) 0.1470(2) 0.0541 1.0000 Uani . . . . . . . C177 C 0.1958(3) 0.4228(3) 0.1465(3) 0.0570 1.0000 Uani . . . . . . . C178 C 0.2203(3) 0.3785(3) 0.0975(2) 0.0501 1.0000 Uani . . . . . . . C179 C 0.2313(2) 0.4001(3) 0.0487(2) 0.0379 1.0000 Uani . . . . . . . H1571 H 0.1327 0.3920 -0.1339 0.0618 1.0000 Uiso R . . . . . . H1581 H 0.1439 0.2896 -0.2179 0.0820 1.0000 Uiso R . . . . . . H1591 H 0.2608 0.2520 -0.2039 0.0819 1.0000 Uiso R . . . . . . H1601 H 0.3678 0.3261 -0.1093 0.0707 1.0000 Uiso R . . . . . . H1611 H 0.3554 0.4292 -0.0271 0.0551 1.0000 Uiso R . . . . . . H1631 H 0.3296 0.5799 0.1284 0.0458 1.0000 Uiso R . . . . . . H1641 H 0.4386 0.6720 0.1785 0.0722 1.0000 Uiso R . . . . . . H1651 H 0.4885 0.7093 0.1124 0.0733 1.0000 Uiso R . . . . . . H1661 H 0.4312 0.6543 -0.0051 0.0849 1.0000 Uiso R . . . . . . H1671 H 0.3219 0.5597 -0.0566 0.0659 1.0000 Uiso R . . . . . . H1691 H 0.2103 0.5948 -0.0661 0.0558 1.0000 Uiso R . . . . . . H1701 H 0.1024 0.6325 -0.1151 0.0680 1.0000 Uiso R . . . . . . H1711 H -0.0171 0.5856 -0.1190 0.0601 1.0000 Uiso R . . . . . . H1721 H -0.0276 0.5000 -0.0760 0.0465 1.0000 Uiso R . . . . . . H1731 H 0.0806 0.4637 -0.0272 0.0392 1.0000 Uiso R . . . . . . H1751 H 0.1860 0.5553 0.1012 0.0565 1.0000 Uiso R . . . . . . H1761 H 0.1642 0.5177 0.1803 0.0650 1.0000 Uiso R . . . . . . H1771 H 0.1884 0.4081 0.1797 0.0676 1.0000 Uiso R . . . . . . H1781 H 0.2300 0.3331 0.0969 0.0552 1.0000 Uiso R . . . . . . H1791 H 0.2473 0.3681 0.0147 0.0462 1.0000 Uiso R . . . . . . O5 O 0.6199(2) 0.9247(2) 0.34406(19) 0.0780 1.0000 Uani D U . . . . . C80 C 0.6296(3) 0.8551(3) 0.3440(3) 0.0646 1.0000 Uani D U . . . . . C81 C 0.6051(5) 0.8026(3) 0.2699(3) 0.0918 1.0000 Uani D U . . . . . C82 C 0.6047(6) 0.8461(4) 0.2312(4) 0.1308 1.0000 Uani D U . . . . . C83 C 0.6094(5) 0.9227(3) 0.2794(3) 0.1096 1.0000 Uani D U . . . . . H801 H 0.6819 0.8570 0.3663 0.0855 1.0000 Uiso R . . . . . . H802 H 0.5998 0.8412 0.3662 0.0855 1.0000 Uiso R . . . . . . H811 H 0.6379 0.7693 0.2631 0.1176 1.0000 Uiso R . . . . . . H812 H 0.5543 0.7767 0.2554 0.1176 1.0000 Uiso R . . . . . . H821 H 0.6493 0.8442 0.2197 0.1604 1.0000 Uiso R . . . . . . H822 H 0.5608 0.8294 0.1909 0.1604 1.0000 Uiso R . . . . . . H831 H 0.6506 0.9552 0.2824 0.1277 1.0000 Uiso R . . . . . . H832 H 0.5628 0.9365 0.2629 0.1277 1.0000 Uiso R . . . . . . O105 O 0.0659(6) 0.3660(6) 0.2340(5) 0.1134 0.5000 Uani D U . . . . . C180 C 0.0635(6) 0.4359(6) 0.2825(6) 0.0781 0.5000 Uani D U . . . . . C181 C 0.1056(8) 0.4396(7) 0.3513(6) 0.0962 0.5000 Uani D U . . . . . C182 C 0.1279(10) 0.3685(8) 0.3423(7) 0.1077 0.5000 Uani D U . . . . . C183 C 0.1167(9) 0.3305(8) 0.2691(6) 0.1094 0.5000 Uani D U . . . . . H21 H 0.8272 -0.0570 0.8469 0.0436 1.0000 Uiso R . . . . . . H1021 H 0.4192 0.4822 0.3346 0.0379 1.0000 Uiso R . . . . . . H1801 H 0.0867 0.4738 0.2752 0.1046 0.5000 Uiso R . . . . . . H1802 H 0.0119 0.4390 0.2776 0.1046 0.5000 Uiso R . . . . . . H1811 H 0.1499 0.4775 0.3734 0.1098 0.5000 Uiso R . . . . . . H1812 H 0.0741 0.4482 0.3781 0.1098 0.5000 Uiso R . . . . . . H1821 H 0.1804 0.3761 0.3684 0.1307 0.5000 Uiso R . . . . . . H1822 H 0.0978 0.3418 0.3561 0.1307 0.5000 Uiso R . . . . . . H1831 H 0.1634 0.3318 0.2610 0.1200 0.5000 Uiso R . . . . . . H1832 H 0.0917 0.2815 0.2530 0.1200 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 Y1 0.0251(2) 0.0270(2) 0.0258(2) 0.01248(18) 0.00666(17) 0.00689(18) N1 0.0255(17) 0.0287(19) 0.0261(17) 0.0109(15) 0.0110(14) 0.0077(15) N2 0.0284(18) 0.0288(19) 0.0239(16) 0.0099(15) 0.0124(14) 0.0108(15) N3 0.0282(18) 0.0272(19) 0.0306(18) 0.0108(15) 0.0105(14) 0.0106(15) N4 0.0281(17) 0.0253(19) 0.0219(16) 0.0054(14) 0.0057(14) 0.0084(15) N5 0.0315(19) 0.033(2) 0.0312(18) 0.0162(16) 0.0103(15) 0.0069(16) N6 0.0245(17) 0.036(2) 0.0255(17) 0.0157(16) 0.0090(14) 0.0094(15) O1 0.0344(16) 0.0348(17) 0.0421(16) 0.0229(14) 0.0089(13) 0.0069(13) O2 0.0315(15) 0.0349(17) 0.0270(14) 0.0113(13) 0.0074(12) 0.0097(13) O3 0.0355(16) 0.0377(17) 0.0335(15) 0.0171(13) 0.0163(13) 0.0149(13) O4 0.0300(15) 0.0397(18) 0.0393(16) 0.0200(14) 0.0105(13) 0.0107(13) C1 0.032(2) 0.032(2) 0.031(2) 0.0113(19) 0.0179(18) 0.0087(19) C2 0.046(3) 0.037(3) 0.033(2) 0.019(2) 0.024(2) 0.011(2) C3 0.042(2) 0.033(2) 0.027(2) 0.0146(18) 0.0192(19) 0.016(2) C4 0.035(2) 0.047(3) 0.051(3) 0.026(2) 0.018(2) 0.009(2) C5 0.044(3) 0.051(3) 0.037(2) 0.026(2) 0.015(2) 0.019(2) C6 0.038(2) 0.028(2) 0.032(2) 0.0096(19) 0.0133(19) 0.0091(19) C7 0.036(2) 0.026(2) 0.041(2) 0.004(2) 0.001(2) -0.001(2) C8 0.031(2) 0.034(3) 0.030(2) 0.0085(19) 0.0039(18) 0.0042(19) C9 0.038(2) 0.028(2) 0.045(3) 0.010(2) 0.009(2) 0.008(2) C10 0.037(3) 0.035(3) 0.050(3) 0.009(2) -0.005(2) 0.008(2) C11 0.030(2) 0.035(3) 0.034(2) 0.013(2) 0.0124(19) -0.0009(19) C12 0.033(2) 0.053(3) 0.032(2) 0.013(2) 0.0184(19) 0.003(2) C13 0.026(2) 0.032(2) 0.029(2) 0.0048(19) 0.0092(18) 0.0046(18) C14 0.052(3) 0.061(3) 0.037(2) 0.028(2) 0.020(2) 0.007(2) C15 0.035(2) 0.048(3) 0.041(3) 0.011(2) 0.014(2) 0.018(2) C16 0.030(2) 0.029(2) 0.0163(19) 0.0075(17) 0.0047(16) 0.0111(18) C17 0.054(3) 0.041(3) 0.058(3) 0.029(3) 0.021(2) 0.008(2) C18 0.065(3) 0.070(4) 0.081(4) 0.059(3) 0.032(3) 0.022(3) C19 0.057(3) 0.074(4) 0.082(4) 0.039(3) 0.022(3) -0.009(3) C20 0.048(3) 0.035(3) 0.035(2) 0.014(2) 0.019(2) 0.010(2) C21 0.040(3) 0.048(3) 0.056(3) -0.012(3) 0.017(2) -0.001(2) C22 0.063(3) 0.078(4) 0.035(3) 0.006(3) 0.004(2) 0.039(3) C23 0.038(2) 0.064(3) 0.027(2) 0.018(2) 0.0027(19) 0.012(2) C24 0.035(2) 0.046(3) 0.045(3) 0.022(2) 0.018(2) 0.020(2) C25 0.050(3) 0.038(3) 0.044(3) 0.016(2) 0.021(2) 0.017(2) C26 0.050(3) 0.040(3) 0.038(2) 0.020(2) 0.019(2) 0.020(2) C27 0.038(2) 0.039(3) 0.032(2) 0.017(2) 0.0177(19) 0.012(2) C28 0.038(2) 0.043(3) 0.046(3) 0.027(2) 0.014(2) 0.019(2) C29 0.036(2) 0.045(3) 0.056(3) 0.026(2) 0.015(2) 0.013(2) C30 0.040(3) 0.053(3) 0.090(4) 0.035(3) 0.019(3) 0.013(3) C31 0.034(2) 0.038(3) 0.051(3) 0.017(2) 0.012(2) 0.003(2) Y101 0.0236(2) 0.0279(2) 0.0289(2) 0.01097(19) 0.01136(17) 0.00890(18) N101 0.0240(17) 0.029(2) 0.0295(18) 0.0107(15) 0.0089(14) 0.0099(15) N102 0.0279(17) 0.0292(19) 0.0228(17) 0.0103(15) 0.0110(14) 0.0102(15) N103 0.0370(19) 0.030(2) 0.0270(18) 0.0069(16) 0.0137(15) 0.0129(16) N104 0.0354(19) 0.034(2) 0.0257(17) 0.0081(16) 0.0091(15) 0.0126(16) N105 0.0302(18) 0.040(2) 0.0309(18) 0.0162(17) 0.0143(15) 0.0083(16) N106 0.038(2) 0.036(2) 0.0319(18) 0.0178(16) 0.0206(16) 0.0175(16) O101 0.0338(16) 0.0453(19) 0.0404(16) 0.0160(14) 0.0229(13) 0.0210(14) O102 0.0348(16) 0.0290(17) 0.0363(16) 0.0106(13) 0.0068(13) 0.0051(13) O103 0.0286(15) 0.0360(17) 0.0430(16) 0.0194(14) 0.0080(13) 0.0075(13) O104 0.0297(15) 0.0381(17) 0.0351(15) 0.0174(13) 0.0139(12) 0.0165(13) C101 0.031(2) 0.032(2) 0.037(2) 0.0160(19) 0.0162(19) 0.0082(19) C102 0.025(2) 0.035(2) 0.031(2) 0.0111(19) 0.0147(17) 0.0088(18) C103 0.022(2) 0.024(2) 0.036(2) 0.0076(18) 0.0079(17) 0.0073(17) C104 0.039(2) 0.049(3) 0.038(2) 0.022(2) 0.018(2) 0.012(2) C105 0.034(2) 0.043(3) 0.038(2) 0.012(2) 0.009(2) 0.020(2) C106 0.041(3) 0.034(3) 0.033(2) 0.006(2) 0.022(2) 0.008(2) C107 0.050(3) 0.033(3) 0.029(2) -0.0029(19) 0.012(2) 0.003(2) C108 0.047(3) 0.042(3) 0.027(2) 0.007(2) 0.011(2) 0.011(2) C109 0.056(3) 0.029(3) 0.043(3) 0.005(2) 0.025(2) 0.016(2) C110 0.072(4) 0.058(4) 0.038(3) 0.002(3) -0.013(3) 0.011(3) C111 0.043(3) 0.043(3) 0.037(2) 0.019(2) 0.025(2) 0.013(2) C112 0.050(3) 0.041(3) 0.043(3) 0.023(2) 0.029(2) 0.012(2) C113 0.051(3) 0.045(3) 0.032(2) 0.022(2) 0.028(2) 0.025(2) C114 0.039(3) 0.065(4) 0.061(3) 0.036(3) 0.019(2) 0.001(2) C115 0.059(3) 0.059(3) 0.056(3) 0.035(3) 0.035(3) 0.026(3) C116 0.033(2) 0.031(2) 0.022(2) 0.0081(18) 0.0067(17) 0.0134(19) C117 0.050(3) 0.059(4) 0.073(3) 0.028(3) 0.043(3) 0.025(3) C118 0.095(5) 0.084(5) 0.064(4) 0.024(3) 0.056(4) 0.008(4) C119 0.049(3) 0.091(5) 0.107(5) 0.047(4) 0.053(3) 0.035(3) C120 0.054(3) 0.028(3) 0.048(3) 0.008(2) 0.018(2) 0.009(2) C121 0.048(3) 0.060(4) 0.073(4) -0.015(3) 0.010(3) 0.004(3) C122 0.044(7) 0.054(7) 0.047(7) -0.008(5) 0.024(6) -0.023(6) C1221 0.036(6) 0.049(7) 0.053(7) 0.004(6) 0.002(5) -0.003(5) C123 0.030(2) 0.047(3) 0.057(3) 0.015(3) -0.005(2) -0.005(2) C124 0.044(3) 0.034(3) 0.064(3) 0.027(2) 0.010(2) 0.005(2) C125 0.060(3) 0.042(3) 0.058(3) 0.020(3) 0.020(3) 0.007(3) C126 0.055(3) 0.044(3) 0.058(3) 0.015(2) 0.021(3) 0.000(3) C127 0.030(2) 0.049(3) 0.045(3) 0.014(2) 0.014(2) 0.002(2) C128 0.043(3) 0.064(3) 0.048(3) 0.029(3) 0.019(2) 0.035(3) C129 0.059(3) 0.073(4) 0.048(3) 0.030(3) 0.017(2) 0.038(3) C130 0.056(3) 0.076(4) 0.047(3) 0.033(3) 0.017(2) 0.033(3) C131 0.051(3) 0.053(3) 0.041(2) 0.027(2) 0.026(2) 0.026(2) B1 0.035(3) 0.028(3) 0.033(3) 0.015(2) 0.018(2) 0.004(2) C32 0.028(2) 0.040(3) 0.028(2) 0.0126(19) 0.0180(18) 0.0046(19) C33 0.036(2) 0.041(3) 0.036(2) 0.015(2) 0.017(2) 0.007(2) C34 0.028(2) 0.073(4) 0.043(3) 0.027(3) 0.013(2) -0.001(2) C35 0.032(2) 0.079(4) 0.054(3) 0.047(3) 0.020(2) 0.019(3) C36 0.037(2) 0.050(3) 0.059(3) 0.032(3) 0.030(2) 0.021(2) C37 0.036(2) 0.040(3) 0.043(2) 0.017(2) 0.021(2) 0.014(2) C38 0.029(2) 0.028(2) 0.028(2) 0.0143(18) 0.0119(17) 0.0086(18) C39 0.040(3) 0.044(3) 0.033(2) 0.012(2) 0.018(2) 0.003(2) C40 0.039(3) 0.043(3) 0.045(3) 0.014(2) 0.018(2) -0.001(2) C41 0.045(3) 0.039(3) 0.041(2) 0.017(2) 0.025(2) 0.017(2) C42 0.045(3) 0.046(3) 0.035(2) 0.008(2) 0.016(2) 0.015(2) C43 0.032(2) 0.036(3) 0.038(2) 0.009(2) 0.011(2) 0.005(2) C44 0.029(2) 0.031(2) 0.038(2) 0.011(2) 0.0121(19) 0.0010(19) C45 0.055(3) 0.032(3) 0.054(3) 0.010(2) 0.031(2) 0.009(2) C46 0.074(4) 0.048(3) 0.070(4) 0.017(3) 0.049(3) 0.013(3) C47 0.083(4) 0.036(3) 0.089(4) 0.015(3) 0.052(4) 0.019(3) C48 0.061(3) 0.035(3) 0.089(4) 0.032(3) 0.034(3) 0.014(3) C49 0.046(3) 0.031(3) 0.052(3) 0.019(2) 0.025(2) 0.011(2) C50 0.030(2) 0.025(2) 0.035(2) 0.0120(18) 0.0171(18) 0.0126(18) C51 0.034(2) 0.041(3) 0.057(3) 0.026(2) 0.013(2) 0.007(2) C52 0.039(3) 0.052(3) 0.097(4) 0.045(3) 0.027(3) 0.008(2) C53 0.027(2) 0.052(3) 0.070(3) 0.024(3) 0.004(2) 0.008(2) C54 0.045(3) 0.043(3) 0.047(3) 0.020(2) 0.017(2) 0.021(2) C55 0.030(2) 0.033(3) 0.038(2) 0.012(2) 0.0123(19) 0.0108(19) B2 0.035(3) 0.029(3) 0.043(3) 0.018(2) 0.017(2) 0.009(2) C56 0.037(2) 0.031(2) 0.026(2) 0.0093(18) 0.0096(18) 0.010(2) C57 0.037(2) 0.035(3) 0.045(3) 0.010(2) 0.010(2) 0.006(2) C58 0.053(3) 0.036(3) 0.067(3) 0.012(3) 0.009(3) 0.007(3) C59 0.065(4) 0.037(3) 0.056(3) 0.005(2) 0.008(3) 0.025(3) C60 0.063(3) 0.060(4) 0.060(3) 0.021(3) 0.035(3) 0.026(3) C61 0.056(3) 0.037(3) 0.060(3) 0.023(2) 0.032(3) 0.021(2) C62 0.037(2) 0.026(2) 0.041(2) 0.018(2) 0.018(2) 0.0103(19) C63 0.047(3) 0.031(3) 0.039(2) 0.014(2) 0.017(2) 0.007(2) C64 0.068(3) 0.042(3) 0.037(3) 0.011(2) 0.029(2) 0.008(3) C65 0.057(3) 0.054(3) 0.056(3) 0.020(3) 0.034(3) 0.008(3) C66 0.040(3) 0.056(3) 0.059(3) 0.026(3) 0.022(2) 0.005(2) C67 0.042(3) 0.037(3) 0.040(2) 0.013(2) 0.017(2) 0.006(2) C68 0.036(2) 0.055(3) 0.050(3) 0.034(3) 0.025(2) 0.016(2) C69 0.035(2) 0.077(4) 0.047(3) 0.040(3) 0.017(2) 0.008(3) C70 0.042(3) 0.119(6) 0.067(4) 0.058(4) 0.026(3) 0.006(3) C71 0.043(3) 0.128(7) 0.102(5) 0.092(5) 0.025(3) 0.032(4) C72 0.065(4) 0.127(6) 0.118(6) 0.093(6) 0.055(4) 0.058(4) C73 0.069(3) 0.080(4) 0.079(4) 0.062(3) 0.051(3) 0.051(3) C74 0.043(3) 0.026(2) 0.056(3) 0.017(2) 0.035(2) 0.016(2) C75 0.057(3) 0.048(3) 0.048(3) 0.020(2) 0.033(2) 0.017(2) C76 0.041(3) 0.050(3) 0.072(3) 0.033(3) 0.034(3) 0.016(2) C77 0.048(3) 0.057(4) 0.066(3) 0.020(3) 0.021(3) 0.017(3) C78 0.039(3) 0.051(3) 0.068(3) 0.021(3) 0.008(3) 0.015(3) C79 0.042(3) 0.039(3) 0.061(3) 0.022(2) 0.013(2) 0.014(2) B101 0.030(3) 0.038(3) 0.027(2) 0.017(2) 0.011(2) 0.009(2) C132 0.026(2) 0.039(3) 0.033(2) 0.019(2) 0.0139(18) 0.0068(19) C133 0.030(2) 0.046(3) 0.038(2) 0.019(2) 0.0122(19) 0.006(2) C134 0.032(2) 0.052(3) 0.037(2) 0.028(2) 0.0062(19) 0.005(2) C135 0.035(2) 0.055(3) 0.062(3) 0.041(3) 0.018(2) 0.016(2) C136 0.049(3) 0.035(3) 0.059(3) 0.024(2) 0.033(2) 0.017(2) C137 0.040(2) 0.041(3) 0.042(3) 0.020(2) 0.023(2) 0.017(2) C138 0.025(2) 0.035(2) 0.0220(19) 0.0061(18) 0.0076(16) 0.0048(18) C139 0.036(2) 0.026(2) 0.032(2) 0.0105(18) 0.0113(18) 0.0074(18) C140 0.035(2) 0.039(3) 0.037(2) 0.008(2) 0.0180(19) 0.006(2) C141 0.043(3) 0.061(3) 0.036(2) 0.026(2) 0.019(2) 0.008(2) C142 0.036(3) 0.069(3) 0.041(3) 0.037(3) 0.011(2) 0.010(2) C143 0.028(2) 0.051(3) 0.036(2) 0.024(2) 0.0076(18) 0.008(2) C144 0.027(2) 0.033(2) 0.031(2) 0.0116(19) 0.0106(18) 0.0124(19) C145 0.032(2) 0.036(3) 0.028(2) 0.0076(19) 0.0099(18) 0.006(2) C146 0.047(3) 0.051(3) 0.031(2) 0.008(2) 0.007(2) 0.013(2) C147 0.041(3) 0.038(3) 0.052(3) 0.008(2) 0.012(2) 0.004(2) C148 0.040(3) 0.038(3) 0.059(3) 0.021(2) 0.024(2) 0.007(2) C149 0.037(2) 0.037(3) 0.041(2) 0.019(2) 0.020(2) 0.013(2) C150 0.036(2) 0.039(3) 0.025(2) 0.0188(19) 0.0137(18) 0.015(2) C151 0.039(3) 0.049(3) 0.035(2) 0.013(2) 0.013(2) 0.014(2) C152 0.063(3) 0.037(3) 0.041(3) 0.008(2) 0.015(2) 0.012(2) C153 0.074(4) 0.047(3) 0.048(3) 0.023(3) 0.035(3) 0.032(3) C154 0.058(3) 0.049(3) 0.053(3) 0.033(3) 0.035(3) 0.030(3) C155 0.036(2) 0.042(3) 0.034(2) 0.026(2) 0.0163(19) 0.015(2) B102 0.028(3) 0.039(3) 0.032(3) 0.009(2) 0.010(2) 0.008(2) C156 0.036(2) 0.035(3) 0.031(2) 0.013(2) 0.0147(19) 0.011(2) C157 0.039(3) 0.065(4) 0.046(3) 0.000(3) 0.014(2) 0.013(3) C158 0.067(4) 0.073(4) 0.056(3) -0.015(3) 0.015(3) 0.015(3) C159 0.086(4) 0.060(4) 0.052(3) 0.001(3) 0.031(3) 0.028(3) C160 0.057(3) 0.063(4) 0.051(3) 0.030(3) 0.028(3) 0.027(3) C161 0.046(3) 0.044(3) 0.037(2) 0.019(2) 0.023(2) 0.017(2) C162 0.033(2) 0.032(3) 0.054(3) 0.010(2) 0.019(2) 0.015(2) C163 0.035(3) 0.035(3) 0.049(3) 0.007(2) 0.007(2) 0.011(2) C164 0.035(3) 0.049(4) 0.073(4) 0.006(3) 0.002(3) 0.011(3) C165 0.031(3) 0.051(4) 0.096(5) -0.001(3) 0.020(3) 0.003(3) C166 0.050(3) 0.058(4) 0.106(5) 0.023(4) 0.052(3) 0.012(3) C167 0.041(3) 0.043(3) 0.065(3) 0.004(2) 0.031(3) 0.005(2) C168 0.027(2) 0.029(2) 0.033(2) 0.0056(19) 0.0088(18) 0.0074(19) C169 0.035(3) 0.055(3) 0.047(3) 0.024(2) 0.008(2) 0.002(2) C170 0.054(3) 0.060(4) 0.061(3) 0.039(3) 0.016(3) 0.012(3) C171 0.039(3) 0.054(3) 0.055(3) 0.027(3) 0.009(2) 0.010(2) C172 0.027(2) 0.038(3) 0.042(2) 0.013(2) 0.0085(19) 0.0057(19) C173 0.031(2) 0.038(3) 0.033(2) 0.0128(19) 0.0081(18) 0.0073(19) C174 0.020(2) 0.047(3) 0.028(2) 0.011(2) 0.0035(17) 0.0072(19) C175 0.035(2) 0.063(3) 0.035(2) 0.012(2) 0.009(2) 0.022(2) C176 0.036(3) 0.088(4) 0.031(3) 0.017(3) 0.010(2) 0.019(3) C177 0.039(3) 0.090(5) 0.044(3) 0.033(3) 0.013(2) 0.004(3) C178 0.041(3) 0.058(3) 0.041(3) 0.020(2) 0.005(2) -0.005(2) C179 0.029(2) 0.046(3) 0.033(2) 0.015(2) 0.0073(18) 0.000(2) O5 0.085(3) 0.066(3) 0.068(3) 0.024(2) 0.011(2) 0.020(2) C80 0.064(3) 0.077(4) 0.062(3) 0.034(3) 0.026(3) 0.025(3) C81 0.131(6) 0.080(5) 0.063(4) 0.026(3) 0.038(4) 0.019(4) C82 0.232(9) 0.086(5) 0.074(4) 0.041(4) 0.042(5) 0.037(6) C83 0.187(7) 0.066(4) 0.055(4) 0.026(3) 0.023(4) -0.016(5) O105 0.103(6) 0.170(9) 0.109(7) 0.099(7) 0.038(6) 0.041(7) C180 0.045(6) 0.081(8) 0.147(10) 0.088(7) 0.031(6) 0.022(6) C181 0.102(8) 0.107(9) 0.082(7) 0.011(7) 0.064(7) 0.065(7) C182 0.130(10) 0.137(10) 0.116(9) 0.086(8) 0.068(8) 0.080(8) C183 0.089(8) 0.102(9) 0.121(9) 0.044(8) 0.008(8) 0.066(7) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.12648(11) 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 Y1 . N1 . 2.519(3) yes Y1 . N3 . 2.500(3) yes Y1 . N5 . 2.501(3) yes Y1 . O1 . 1.998(3) yes Y1 . O2 . 2.391(3) yes Y1 . O3 . 2.438(3) yes Y1 . O4 . 2.416(3) yes N1 . N2 . 1.383(4) yes N1 . C1 . 1.341(5) yes N2 . C3 . 1.361(5) yes N2 . C16 . 1.447(5) yes N3 . N4 . 1.370(4) yes N3 . C6 . 1.332(5) yes N4 . C8 . 1.369(5) yes N4 . C16 . 1.437(5) yes N5 . N6 . 1.379(4) yes N5 . C11 . 1.347(5) yes N6 . C13 . 1.368(5) yes N6 . C16 . 1.436(5) yes O1 . C17 . 1.428(5) yes O2 . C20 . 1.458(5) yes O2 . C23 . 1.480(5) yes O3 . C24 . 1.453(5) yes O3 . C27 . 1.466(4) yes O4 . C28 . 1.460(5) yes O4 . C31 . 1.460(5) yes C1 . C2 . 1.400(6) yes C1 . C4 . 1.488(6) yes C2 . C3 . 1.357(6) yes C2 . H21 . 0.950 no C3 . C5 . 1.491(5) yes C4 . H41 . 0.950 no C4 . H42 . 0.950 no C4 . H43 . 0.950 no C5 . H51 . 0.950 no C5 . H52 . 0.950 no C5 . H53 . 0.950 no C6 . C7 . 1.418(6) yes C6 . C9 . 1.488(6) yes C7 . C8 . 1.358(6) yes C7 . H71 . 0.950 no C8 . C10 . 1.495(6) yes C9 . H91 . 0.950 no C9 . H92 . 0.950 no C9 . H93 . 0.950 no C10 . H101 . 0.950 no C10 . H102 . 0.950 no C10 . H103 . 0.950 no C11 . C12 . 1.399(6) yes C11 . C14 . 1.489(6) yes C12 . C13 . 1.363(6) yes C12 . H121 . 0.950 no C13 . C15 . 1.490(6) yes C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no C15 . H151 . 0.950 no C15 . H152 . 0.950 no C15 . H153 . 0.950 no C16 . H161 . 0.950 no C17 . C18 . 1.529(7) yes C17 . C19 . 1.523(7) yes C17 . H171 . 0.950 no C18 . H181 . 0.950 no C18 . H182 . 0.950 no C18 . H183 . 0.950 no C19 . H191 . 0.950 no C19 . H192 . 0.950 no C19 . H193 . 0.950 no C20 . C21 . 1.503(6) yes C20 . H201 . 0.950 no C20 . H202 . 0.950 no C21 . C22 . 1.515(8) yes C21 . H211 . 0.950 no C21 . H212 . 0.950 no C22 . C23 . 1.491(7) yes C22 . H221 . 0.950 no C22 . H222 . 0.950 no C23 . H231 . 0.950 no C23 . H232 . 0.950 no C24 . C25 . 1.524(6) yes C24 . H241 . 0.950 no C24 . H242 . 0.950 no C25 . C26 . 1.535(6) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C26 . C27 . 1.507(6) yes C26 . H261 . 0.950 no C26 . H262 . 0.950 no C27 . H271 . 0.950 no C27 . H272 . 0.950 no C28 . C29 . 1.514(6) yes C28 . H281 . 0.950 no C28 . H282 . 0.950 no C29 . C30 . 1.511(7) yes C29 . H291 . 0.950 no C29 . H292 . 0.950 no C30 . C31 . 1.496(6) yes C30 . H301 . 0.950 no C30 . H302 . 0.950 no C31 . H311 . 0.950 no C31 . H312 . 0.950 no Y101 . N101 . 2.542(3) yes Y101 . N103 . 2.506(3) yes Y101 . N105 . 2.530(3) yes Y101 . O101 . 1.993(3) yes Y101 . O102 . 2.387(3) yes Y101 . O103 . 2.409(3) yes Y101 . O104 . 2.437(2) yes N101 . N102 . 1.372(4) yes N101 . C101 . 1.332(5) yes N102 . C103 . 1.364(5) yes N102 . C116 . 1.443(5) yes N103 . N104 . 1.377(4) yes N103 . C106 . 1.340(5) yes N104 . C108 . 1.369(5) yes N104 . C116 . 1.428(5) yes N105 . N106 . 1.375(4) yes N105 . C111 . 1.337(5) yes N106 . C113 . 1.359(5) yes N106 . C116 . 1.443(5) yes O101 . C117 . 1.416(5) yes O102 . C120 . 1.465(5) yes O102 . C123 . 1.477(5) yes O103 . C124 . 1.472(5) yes O103 . C127 . 1.462(5) yes O104 . C128 . 1.462(5) yes O104 . C131 . 1.454(5) yes C101 . C102 . 1.389(6) yes C101 . C104 . 1.496(5) yes C102 . C103 . 1.361(5) yes C102 . H1021 . 0.950 no C103 . C105 . 1.495(6) yes C104 . H1041 . 0.950 no C104 . H1042 . 0.950 no C104 . H1043 . 0.950 no C105 . H1051 . 0.950 no C105 . H1052 . 0.950 no C105 . H1053 . 0.950 no C106 . C107 . 1.391(6) yes C106 . C109 . 1.494(6) yes C107 . C108 . 1.344(6) yes C107 . H1071 . 0.950 no C108 . C110 . 1.490(7) yes C109 . H1091 . 0.950 no C109 . H1092 . 0.950 no C109 . H1093 . 0.950 no C110 . H1101 . 0.950 no C110 . H1102 . 0.950 no C110 . H1103 . 0.950 no C111 . C112 . 1.412(6) yes C111 . C114 . 1.491(6) yes C112 . C113 . 1.363(6) yes C112 . H1121 . 0.950 no C113 . C115 . 1.502(6) yes C114 . H1141 . 0.950 no C114 . H1142 . 0.950 no C114 . H1143 . 0.950 no C115 . H1151 . 0.950 no C115 . H1152 . 0.950 no C115 . H1153 . 0.950 no C116 . H1161 . 0.950 no C117 . C118 . 1.515(7) yes C117 . C119 . 1.526(7) yes C117 . H1171 . 0.950 no C118 . H1181 . 0.950 no C118 . H1182 . 0.950 no C118 . H1183 . 0.950 no C119 . H1191 . 0.950 no C119 . H1192 . 0.950 no C119 . H1193 . 0.950 no C120 . C121 . 1.481(7) yes C120 . H1201 . 0.950 no C120 . H1202 . 0.950 no C121 . C122 . 1.379(15) yes C121 . C1221 . 1.492(13) yes C121 . H1211 . 0.950 no C121 . H1212 . 0.950 no C122 . C123 . 1.621(13) yes C122 . H1221 . 0.950 no C122 . H1222 . 0.950 no C1221 . C123 . 1.430(12) yes C1221 . H1223 . 0.950 no C1221 . H1224 . 0.950 no C123 . H1231 . 0.950 no C123 . H1232 . 0.950 no C124 . C125 . 1.514(6) yes C124 . H1241 . 0.950 no C124 . H1242 . 0.950 no C125 . C126 . 1.501(7) yes C125 . H1251 . 0.950 no C125 . H1252 . 0.950 no C126 . C127 . 1.506(6) yes C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C127 . H1271 . 0.950 no C127 . H1272 . 0.950 no C128 . C129 . 1.498(6) yes C128 . H1281 . 0.950 no C128 . H1282 . 0.950 no C129 . C130 . 1.512(7) yes C129 . H1291 . 0.950 no C129 . H1292 . 0.950 no C130 . C131 . 1.517(6) yes C130 . H1301 . 0.950 no C130 . H1302 . 0.950 no C131 . H1311 . 0.950 no C131 . H1312 . 0.950 no B1 . C32 . 1.646(6) yes B1 . C38 . 1.656(6) yes B1 . C44 . 1.651(6) yes B1 . C50 . 1.647(6) yes C32 . C33 . 1.399(6) yes C32 . C37 . 1.402(6) yes C33 . C34 . 1.396(6) yes C33 . H331 . 0.950 no C34 . C35 . 1.363(7) yes C34 . H341 . 0.950 no C35 . C36 . 1.378(7) yes C35 . H351 . 0.950 no C36 . C37 . 1.388(6) yes C36 . H361 . 0.950 no C37 . H371 . 0.950 no C38 . C39 . 1.393(6) yes C38 . C43 . 1.378(6) yes C39 . C40 . 1.387(6) yes C39 . H391 . 0.950 no C40 . C41 . 1.385(6) yes C40 . H401 . 0.950 no C41 . C42 . 1.377(6) yes C41 . H411 . 0.950 no C42 . C43 . 1.395(6) yes C42 . H421 . 0.950 no C43 . H431 . 0.950 no C44 . C45 . 1.389(6) yes C44 . C49 . 1.401(6) yes C45 . C46 . 1.406(7) yes C45 . H451 . 0.950 no C46 . C47 . 1.378(7) yes C46 . H461 . 0.950 no C47 . C48 . 1.384(7) yes C47 . H471 . 0.950 no C48 . C49 . 1.388(7) yes C48 . H481 . 0.950 no C49 . H491 . 0.950 no C50 . C51 . 1.399(6) yes C50 . C55 . 1.401(5) yes C51 . C52 . 1.395(6) yes C51 . H511 . 0.950 no C52 . C53 . 1.374(7) yes C52 . H521 . 0.950 no C53 . C54 . 1.379(7) yes C53 . H531 . 0.950 no C54 . C55 . 1.378(6) yes C54 . H541 . 0.950 no C55 . H551 . 0.950 no B2 . C56 . 1.659(6) yes B2 . C62 . 1.647(6) yes B2 . C68 . 1.619(6) yes B2 . C74 . 1.660(7) yes C56 . C57 . 1.393(6) yes C56 . C61 . 1.403(6) yes C57 . C58 . 1.391(7) yes C57 . H571 . 0.950 no C58 . C59 . 1.379(8) yes C58 . H581 . 0.950 no C59 . C60 . 1.384(7) yes C59 . H591 . 0.950 no C60 . C61 . 1.398(7) yes C60 . H601 . 0.950 no C61 . H611 . 0.950 no C62 . C63 . 1.405(6) yes C62 . C67 . 1.398(6) yes C63 . C64 . 1.402(6) yes C63 . H631 . 0.950 no C64 . C65 . 1.379(7) yes C64 . H641 . 0.950 no C65 . C66 . 1.382(7) yes C65 . H651 . 0.950 no C66 . C67 . 1.390(6) yes C66 . H661 . 0.950 no C67 . H671 . 0.950 no C68 . C69 . 1.395(7) yes C68 . C73 . 1.409(7) yes C69 . C70 . 1.425(7) yes C69 . H691 . 0.950 no C70 . C71 . 1.384(9) yes C70 . H701 . 0.950 no C71 . C72 . 1.373(10) yes C71 . H711 . 0.950 no C72 . C73 . 1.391(7) yes C72 . H721 . 0.950 no C73 . H731 . 0.950 no C74 . C75 . 1.381(6) yes C74 . C79 . 1.416(6) yes C75 . C76 . 1.449(7) yes C75 . H751 . 0.950 no C76 . C77 . 1.341(7) yes C76 . H761 . 0.950 no C77 . C78 . 1.356(7) yes C77 . H771 . 0.950 no C78 . C79 . 1.375(7) yes C78 . H781 . 0.950 no C79 . H791 . 0.950 no B101 . C132 . 1.649(6) yes B101 . C138 . 1.658(6) yes B101 . C144 . 1.641(6) yes B101 . C150 . 1.642(6) yes C132 . C133 . 1.394(6) yes C132 . C137 . 1.401(6) yes C133 . C134 . 1.411(6) yes C133 . H1331 . 0.950 no C134 . C135 . 1.383(7) yes C134 . H1341 . 0.950 no C135 . C136 . 1.368(6) yes C135 . H1351 . 0.950 no C136 . C137 . 1.388(6) yes C136 . H1361 . 0.950 no C137 . H1371 . 0.950 no C138 . C139 . 1.401(5) yes C138 . C143 . 1.399(6) yes C139 . C140 . 1.401(6) yes C139 . H1391 . 0.950 no C140 . C141 . 1.378(6) yes C140 . H1401 . 0.950 no C141 . C142 . 1.388(6) yes C141 . H1411 . 0.950 no C142 . C143 . 1.389(6) yes C142 . H1421 . 0.950 no C143 . H1431 . 0.950 no C144 . C145 . 1.399(5) yes C144 . C149 . 1.421(6) yes C145 . C146 . 1.400(6) yes C145 . H1451 . 0.950 no C146 . C147 . 1.365(7) yes C146 . H1461 . 0.950 no C147 . C148 . 1.384(6) yes C147 . H1471 . 0.950 no C148 . C149 . 1.380(6) yes C148 . H1481 . 0.950 no C149 . H1491 . 0.950 no C150 . C151 . 1.407(6) yes C150 . C155 . 1.398(5) yes C151 . C152 . 1.384(6) yes C151 . H1511 . 0.950 no C152 . C153 . 1.383(7) yes C152 . H1521 . 0.950 no C153 . C154 . 1.384(7) yes C153 . H1531 . 0.950 no C154 . C155 . 1.394(6) yes C154 . H1541 . 0.950 no C155 . H1551 . 0.950 no B102 . C156 . 1.648(6) yes B102 . C162 . 1.665(7) yes B102 . C168 . 1.659(6) yes B102 . C174 . 1.647(7) yes C156 . C157 . 1.389(6) yes C156 . C161 . 1.397(6) yes C157 . C158 . 1.381(7) yes C157 . H1571 . 0.950 no C158 . C159 . 1.389(8) yes C158 . H1581 . 0.950 no C159 . C160 . 1.373(7) yes C159 . H1591 . 0.950 no C160 . C161 . 1.380(7) yes C160 . H1601 . 0.950 no C161 . H1611 . 0.950 no C162 . C163 . 1.408(6) yes C162 . C167 . 1.387(6) yes C163 . C164 . 1.394(7) yes C163 . H1631 . 0.950 no C164 . C165 . 1.357(8) yes C164 . H1641 . 0.950 no C165 . C166 . 1.366(8) yes C165 . H1651 . 0.950 no C166 . C167 . 1.414(7) yes C166 . H1661 . 0.950 no C167 . H1671 . 0.950 no C168 . C169 . 1.393(6) yes C168 . C173 . 1.390(6) yes C169 . C170 . 1.391(7) yes C169 . H1691 . 0.950 no C170 . C171 . 1.378(7) yes C170 . H1701 . 0.950 no C171 . C172 . 1.362(6) yes C171 . H1711 . 0.950 no C172 . C173 . 1.389(6) yes C172 . H1721 . 0.950 no C173 . H1731 . 0.950 no C174 . C175 . 1.408(6) yes C174 . C179 . 1.394(6) yes C175 . C176 . 1.386(7) yes C175 . H1751 . 0.950 no C176 . C177 . 1.358(8) yes C176 . H1761 . 0.950 no C177 . C178 . 1.372(7) yes C177 . H1771 . 0.950 no C178 . C179 . 1.395(6) yes C178 . H1781 . 0.950 no C179 . H1791 . 0.950 no O5 . C80 . 1.440(5) yes O5 . C83 . 1.405(6) yes C80 . C81 . 1.515(6) yes C80 . H801 . 0.950 no C80 . H802 . 0.950 no C81 . C82 . 1.460(7) yes C81 . H811 . 0.950 no C81 . H812 . 0.950 no C82 . C83 . 1.509(7) yes C82 . H821 . 0.950 no C82 . H822 . 0.950 no C83 . H831 . 0.950 no C83 . H832 . 0.950 no O105 . C180 . 1.450(9) yes O105 . C183 . 1.462(8) yes C180 . C181 . 1.492(9) yes C180 . H1801 . 0.950 no C180 . H1802 . 0.950 no C181 . C182 . 1.493(9) yes C181 . H1811 . 0.950 no C181 . H1812 . 0.950 no C182 . C183 . 1.485(9) yes C182 . H1821 . 0.950 no C182 . H1822 . 0.950 no C183 . H1831 . 0.950 no C183 . H1832 . 0.950 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 . Y1 . N3 . 76.93(10) yes N1 . Y1 . N5 . 72.32(10) yes N3 . Y1 . N5 . 70.37(10) yes N1 . Y1 . O1 . 161.68(10) yes N3 . Y1 . O1 . 90.49(11) yes N5 . Y1 . O1 . 91.04(11) yes N1 . Y1 . O2 . 80.36(9) yes N3 . Y1 . O2 . 143.87(10) yes N5 . Y1 . O2 . 76.17(10) yes O1 . Y1 . O2 . 103.55(10) yes N1 . Y1 . O3 . 79.04(9) yes N3 . Y1 . O3 . 72.95(10) yes N5 . Y1 . O3 . 137.42(9) yes O1 . Y1 . O3 . 110.26(11) yes O2 . Y1 . O3 . 129.33(9) yes N1 . Y1 . O4 . 112.77(10) yes N3 . Y1 . O4 . 140.70(10) yes N5 . Y1 . O4 . 148.60(10) yes O1 . Y1 . O4 . 85.41(10) yes O2 . Y1 . O4 . 74.40(9) yes O3 . Y1 . O4 . 72.00(9) yes Y1 . N1 . N2 . 117.1(2) yes Y1 . N1 . C1 . 131.9(3) yes N2 . N1 . C1 . 104.8(3) yes N1 . N2 . C3 . 111.3(3) yes N1 . N2 . C16 . 121.5(3) yes C3 . N2 . C16 . 127.0(3) yes Y1 . N3 . N4 . 122.1(2) yes Y1 . N3 . C6 . 130.8(3) yes N4 . N3 . C6 . 105.1(3) yes N3 . N4 . C8 . 111.6(3) yes N3 . N4 . C16 . 120.1(3) yes C8 . N4 . C16 . 127.9(3) yes Y1 . N5 . N6 . 121.2(2) yes Y1 . N5 . C11 . 134.0(3) yes N6 . N5 . C11 . 103.7(3) yes N5 . N6 . C13 . 112.3(3) yes N5 . N6 . C16 . 119.3(3) yes C13 . N6 . C16 . 127.2(3) yes Y1 . O1 . C17 . 171.0(3) yes Y1 . O2 . C20 . 128.8(2) yes Y1 . O2 . C23 . 122.1(2) yes C20 . O2 . C23 . 108.2(3) yes Y1 . O3 . C24 . 125.7(2) yes Y1 . O3 . C27 . 127.9(2) yes C24 . O3 . C27 . 105.6(3) yes Y1 . O4 . C28 . 126.0(2) yes Y1 . O4 . C31 . 125.7(2) yes C28 . O4 . C31 . 108.2(3) yes N1 . C1 . C2 . 110.1(3) yes N1 . C1 . C4 . 121.7(4) yes C2 . C1 . C4 . 128.1(4) yes C1 . C2 . C3 . 107.3(4) yes C1 . C2 . H21 . 126.2 no C3 . C2 . H21 . 126.4 no N2 . C3 . C2 . 106.4(3) yes N2 . C3 . C5 . 122.2(4) yes C2 . C3 . C5 . 131.4(4) yes C1 . C4 . H41 . 109.4 no C1 . C4 . H42 . 109.8 no H41 . C4 . H42 . 109.5 no C1 . C4 . H43 . 109.2 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no C3 . C5 . H51 . 109.3 no C3 . C5 . H52 . 110.1 no H51 . C5 . H52 . 109.5 no C3 . C5 . H53 . 109.0 no H51 . C5 . H53 . 109.5 no H52 . C5 . H53 . 109.5 no N3 . C6 . C7 . 110.5(4) yes N3 . C6 . C9 . 123.1(4) yes C7 . C6 . C9 . 126.4(4) yes C6 . C7 . C8 . 106.3(4) yes C6 . C7 . H71 . 126.9 no C8 . C7 . H71 . 126.7 no N4 . C8 . C7 . 106.4(4) yes N4 . C8 . C10 . 121.8(4) yes C7 . C8 . C10 . 131.6(4) yes C6 . C9 . H91 . 109.1 no C6 . C9 . H92 . 109.6 no H91 . C9 . H92 . 109.5 no C6 . C9 . H93 . 109.7 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no C8 . C10 . H101 . 108.9 no C8 . C10 . H102 . 109.7 no H101 . C10 . H102 . 109.5 no C8 . C10 . H103 . 109.8 no H101 . C10 . H103 . 109.5 no H102 . C10 . H103 . 109.5 no N5 . C11 . C12 . 111.2(4) yes N5 . C11 . C14 . 121.3(4) yes C12 . C11 . C14 . 127.5(4) yes C11 . C12 . C13 . 106.8(4) yes C11 . C12 . H121 . 126.6 no C13 . C12 . H121 . 126.6 no N6 . C13 . C12 . 106.0(4) yes N6 . C13 . C15 . 122.6(4) yes C12 . C13 . C15 . 131.4(4) yes C11 . C14 . H141 . 109.2 no C11 . C14 . H142 . 109.6 no H141 . C14 . H142 . 109.5 no C11 . C14 . H143 . 109.6 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no C13 . C15 . H151 . 109.4 no C13 . C15 . H152 . 109.4 no H151 . C15 . H152 . 109.5 no C13 . C15 . H153 . 109.7 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no N2 . C16 . N4 . 111.5(3) yes N2 . C16 . N6 . 112.1(3) yes N4 . C16 . N6 . 111.7(3) yes N2 . C16 . H161 . 106.9 no N4 . C16 . H161 . 107.1 no N6 . C16 . H161 . 107.2 no O1 . C17 . C18 . 109.9(4) yes O1 . C17 . C19 . 110.1(4) yes C18 . C17 . C19 . 111.2(4) yes O1 . C17 . H171 . 108.5 no C18 . C17 . H171 . 108.7 no C19 . C17 . H171 . 108.5 no C17 . C18 . H181 . 109.6 no C17 . C18 . H182 . 108.7 no H181 . C18 . H182 . 109.5 no C17 . C18 . H183 . 110.0 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no C17 . C19 . H191 . 109.8 no C17 . C19 . H192 . 110.0 no H191 . C19 . H192 . 109.5 no C17 . C19 . H193 . 108.5 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no O2 . C20 . C21 . 104.7(4) yes O2 . C20 . H201 . 110.2 no C21 . C20 . H201 . 111.4 no O2 . C20 . H202 . 110.5 no C21 . C20 . H202 . 110.5 no H201 . C20 . H202 . 109.5 no C20 . C21 . C22 . 102.0(4) yes C20 . C21 . H211 . 111.5 no C22 . C21 . H211 . 111.9 no C20 . C21 . H212 . 110.9 no C22 . C21 . H212 . 110.9 no H211 . C21 . H212 . 109.5 no C21 . C22 . C23 . 103.4(4) yes C21 . C22 . H221 . 110.6 no C23 . C22 . H221 . 110.2 no C21 . C22 . H222 . 111.3 no C23 . C22 . H222 . 111.7 no H221 . C22 . H222 . 109.5 no C22 . C23 . O2 . 105.9(4) yes C22 . C23 . H231 . 111.4 no O2 . C23 . H231 . 110.5 no C22 . C23 . H232 . 109.8 no O2 . C23 . H232 . 109.9 no H231 . C23 . H232 . 109.5 no O3 . C24 . C25 . 106.8(3) yes O3 . C24 . H241 . 110.0 no C25 . C24 . H241 . 110.4 no O3 . C24 . H242 . 109.7 no C25 . C24 . H242 . 110.4 no H241 . C24 . H242 . 109.5 no C24 . C25 . C26 . 105.4(4) yes C24 . C25 . H251 . 110.5 no C26 . C25 . H251 . 110.9 no C24 . C25 . H252 . 110.5 no C26 . C25 . H252 . 110.0 no H251 . C25 . H252 . 109.5 no C25 . C26 . C27 . 103.6(3) yes C25 . C26 . H261 . 110.5 no C27 . C26 . H261 . 110.2 no C25 . C26 . H262 . 111.6 no C27 . C26 . H262 . 111.3 no H261 . C26 . H262 . 109.5 no C26 . C27 . O3 . 105.1(3) yes C26 . C27 . H271 . 111.3 no O3 . C27 . H271 . 110.5 no C26 . C27 . H272 . 110.1 no O3 . C27 . H272 . 110.2 no H271 . C27 . H272 . 109.5 no O4 . C28 . C29 . 104.7(3) yes O4 . C28 . H281 . 110.4 no C29 . C28 . H281 . 110.3 no O4 . C28 . H282 . 110.9 no C29 . C28 . H282 . 111.1 no H281 . C28 . H282 . 109.5 no C28 . C29 . C30 . 101.3(4) yes C28 . C29 . H291 . 111.5 no C30 . C29 . H291 . 110.8 no C28 . C29 . H292 . 111.6 no C30 . C29 . H292 . 112.0 no H291 . C29 . H292 . 109.5 no C29 . C30 . C31 . 103.8(4) yes C29 . C30 . H301 . 110.9 no C31 . C30 . H301 . 111.4 no C29 . C30 . H302 . 110.5 no C31 . C30 . H302 . 110.7 no H301 . C30 . H302 . 109.5 no C30 . C31 . O4 . 106.5(4) yes C30 . C31 . H311 . 110.2 no O4 . C31 . H311 . 110.1 no C30 . C31 . H312 . 110.8 no O4 . C31 . H312 . 109.7 no H311 . C31 . H312 . 109.5 no N101 . Y101 . N103 . 72.84(10) yes N101 . Y101 . N105 . 74.38(10) yes N103 . Y101 . N105 . 69.95(11) yes N101 . Y101 . O101 . 160.46(11) yes N103 . Y101 . O101 . 89.78(11) yes N105 . Y101 . O101 . 91.54(11) yes N101 . Y101 . O102 . 82.34(10) yes N103 . Y101 . O102 . 141.52(10) yes N105 . Y101 . O102 . 75.37(10) yes O101 . Y101 . O102 . 107.57(11) yes N101 . Y101 . O103 . 82.46(10) yes N103 . Y101 . O103 . 76.17(10) yes N105 . Y101 . O103 . 143.22(10) yes O101 . Y101 . O103 . 102.39(11) yes O102 . Y101 . O103 . 129.76(10) yes N101 . Y101 . O104 . 114.43(9) yes N103 . Y101 . O104 . 144.98(10) yes N105 . Y101 . O104 . 144.62(10) yes O101 . Y101 . O104 . 84.91(10) yes O102 . Y101 . O104 . 72.28(9) yes O103 . Y101 . O104 . 71.29(9) yes Y101 . N101 . N102 . 121.5(2) yes Y101 . N101 . C101 . 132.7(3) yes N102 . N101 . C101 . 104.4(3) yes N101 . N102 . C103 . 111.8(3) yes N101 . N102 . C116 . 120.6(3) yes C103 . N102 . C116 . 127.6(3) yes Y101 . N103 . N104 . 121.9(2) yes Y101 . N103 . C106 . 132.5(3) yes N104 . N103 . C106 . 104.6(3) yes N103 . N104 . C108 . 111.0(3) yes N103 . N104 . C116 . 121.1(3) yes C108 . N104 . C116 . 127.7(3) yes Y101 . N105 . N106 . 122.8(2) yes Y101 . N105 . C111 . 132.3(3) yes N106 . N105 . C111 . 104.9(3) yes N105 . N106 . C113 . 111.7(3) yes N105 . N106 . C116 . 120.1(3) yes C113 . N106 . C116 . 128.2(3) yes Y101 . O101 . C117 . 169.3(3) yes Y101 . O102 . C120 . 126.0(2) yes Y101 . O102 . C123 . 124.9(3) yes C120 . O102 . C123 . 108.6(3) yes Y101 . O103 . C124 . 123.0(2) yes Y101 . O103 . C127 . 129.4(2) yes C124 . O103 . C127 . 107.3(3) yes Y101 . O104 . C128 . 124.3(2) yes Y101 . O104 . C131 . 127.3(2) yes C128 . O104 . C131 . 108.4(3) yes N101 . C101 . C102 . 111.1(3) yes N101 . C101 . C104 . 120.6(4) yes C102 . C101 . C104 . 128.3(4) yes C101 . C102 . C103 . 106.9(3) yes C101 . C102 . H1021 . 126.6 no C103 . C102 . H1021 . 126.5 no N102 . C103 . C102 . 105.9(3) yes N102 . C103 . C105 . 122.6(4) yes C102 . C103 . C105 . 131.5(4) yes C101 . C104 . H1041 . 109.6 no C101 . C104 . H1042 . 109.3 no H1041 . C104 . H1042 . 109.5 no C101 . C104 . H1043 . 109.4 no H1041 . C104 . H1043 . 109.5 no H1042 . C104 . H1043 . 109.5 no C103 . C105 . H1051 . 109.6 no C103 . C105 . H1052 . 109.1 no H1051 . C105 . H1052 . 109.5 no C103 . C105 . H1053 . 109.8 no H1051 . C105 . H1053 . 109.5 no H1052 . C105 . H1053 . 109.5 no N103 . C106 . C107 . 110.5(4) yes N103 . C106 . C109 . 121.6(4) yes C107 . C106 . C109 . 127.9(4) yes C106 . C107 . C108 . 107.4(4) yes C106 . C107 . H1071 . 126.4 no C108 . C107 . H1071 . 126.2 no N104 . C108 . C107 . 106.5(4) yes N104 . C108 . C110 . 122.3(4) yes C107 . C108 . C110 . 131.2(4) yes C106 . C109 . H1091 . 109.4 no C106 . C109 . H1092 . 109.5 no H1091 . C109 . H1092 . 109.5 no C106 . C109 . H1093 . 109.5 no H1091 . C109 . H1093 . 109.5 no H1092 . C109 . H1093 . 109.5 no C108 . C110 . H1101 . 109.4 no C108 . C110 . H1102 . 109.2 no H1101 . C110 . H1102 . 109.5 no C108 . C110 . H1103 . 109.8 no H1101 . C110 . H1103 . 109.5 no H1102 . C110 . H1103 . 109.5 no N105 . C111 . C112 . 110.5(4) yes N105 . C111 . C114 . 122.6(4) yes C112 . C111 . C114 . 126.9(4) yes C111 . C112 . C113 . 106.2(4) yes C111 . C112 . H1121 . 126.7 no C113 . C112 . H1121 . 127.0 no C112 . C113 . N106 . 106.7(4) yes C112 . C113 . C115 . 130.2(4) yes N106 . C113 . C115 . 123.0(4) yes C111 . C114 . H1141 . 109.2 no C111 . C114 . H1142 . 109.7 no H1141 . C114 . H1142 . 109.5 no C111 . C114 . H1143 . 109.5 no H1141 . C114 . H1143 . 109.5 no H1142 . C114 . H1143 . 109.5 no C113 . C115 . H1151 . 108.8 no C113 . C115 . H1152 . 109.9 no H1151 . C115 . H1152 . 109.5 no C113 . C115 . H1153 . 109.7 no H1151 . C115 . H1153 . 109.5 no H1152 . C115 . H1153 . 109.5 no N102 . C116 . N106 . 112.1(3) yes N102 . C116 . N104 . 112.7(3) yes N106 . C116 . N104 . 112.0(3) yes N102 . C116 . H1161 . 106.4 no N106 . C116 . H1161 . 106.5 no N104 . C116 . H1161 . 106.6 no O101 . C117 . C118 . 110.6(4) yes O101 . C117 . C119 . 110.3(4) yes C118 . C117 . C119 . 112.0(4) yes O101 . C117 . H1171 . 108.1 no C118 . C117 . H1171 . 108.3 no C119 . C117 . H1171 . 107.3 no C117 . C118 . H1181 . 110.6 no C117 . C118 . H1182 . 108.7 no H1181 . C118 . H1182 . 109.5 no C117 . C118 . H1183 . 109.0 no H1181 . C118 . H1183 . 109.5 no H1182 . C118 . H1183 . 109.5 no C117 . C119 . H1191 . 110.6 no C117 . C119 . H1192 . 107.7 no H1191 . C119 . H1192 . 109.5 no C117 . C119 . H1193 . 110.1 no H1191 . C119 . H1193 . 109.5 no H1192 . C119 . H1193 . 109.5 no O102 . C120 . C121 . 106.0(4) yes O102 . C120 . H1201 . 110.4 no C121 . C120 . H1201 . 109.7 no O102 . C120 . H1202 . 110.1 no C121 . C120 . H1202 . 111.1 no H1201 . C120 . H1202 . 109.5 no C120 . C121 . C122 . 109.7(7) yes C120 . C121 . C1221 . 104.7(6) yes C122 . C121 . C1221 . 35.4(5) yes C120 . C121 . H1211 . 110.1 no C122 . C121 . H1211 . 110.3 no C1221 . C121 . H1211 . 80.2 no C120 . C121 . H1212 . 109.1 no C122 . C121 . H1212 . 108.2 no C1221 . C121 . H1212 . 138.3 no H1211 . C121 . H1212 . 109.5 no C121 . C122 . C123 . 103.3(8) yes C121 . C122 . H1221 . 110.3 no C123 . C122 . H1221 . 110.2 no C121 . C122 . H1222 . 112.4 no C123 . C122 . H1222 . 111.1 no H1221 . C122 . H1222 . 109.5 no C121 . C1221 . C123 . 107.5(7) yes C121 . C1221 . H1223 . 110.2 no C123 . C1221 . H1223 . 109.4 no C121 . C1221 . H1224 . 109.9 no C123 . C1221 . H1224 . 110.4 no H1223 . C1221 . H1224 . 109.5 no O102 . C123 . C122 . 100.3(5) yes O102 . C123 . C1221 . 106.3(6) yes C122 . C123 . C1221 . 32.8(6) yes O102 . C123 . H1231 . 111.7 no C122 . C123 . H1231 . 112.0 no C1221 . C123 . H1231 . 80.1 no O102 . C123 . H1232 . 111.0 no C122 . C123 . H1232 . 112.2 no C1221 . C123 . H1232 . 133.6 no H1231 . C123 . H1232 . 109.5 no O103 . C124 . C125 . 106.9(4) yes O103 . C124 . H1241 . 109.9 no C125 . C124 . H1241 . 110.0 no O103 . C124 . H1242 . 110.0 no C125 . C124 . H1242 . 110.6 no H1241 . C124 . H1242 . 109.5 no C124 . C125 . C126 . 101.2(4) yes C124 . C125 . H1251 . 112.0 no C126 . C125 . H1251 . 111.9 no C124 . C125 . H1252 . 111.0 no C126 . C125 . H1252 . 111.1 no H1251 . C125 . H1252 . 109.5 no C125 . C126 . C127 . 103.2(4) yes C125 . C126 . H1261 . 110.7 no C127 . C126 . H1261 . 110.9 no C125 . C126 . H1262 . 111.0 no C127 . C126 . H1262 . 111.5 no H1261 . C126 . H1262 . 109.5 no C126 . C127 . O103 . 105.2(4) yes C126 . C127 . H1271 . 110.9 no O103 . C127 . H1271 . 110.0 no C126 . C127 . H1272 . 110.7 no O103 . C127 . H1272 . 110.5 no H1271 . C127 . H1272 . 109.5 no O104 . C128 . C129 . 105.2(3) yes O104 . C128 . H1281 . 110.8 no C129 . C128 . H1281 . 110.2 no O104 . C128 . H1282 . 110.1 no C129 . C128 . H1282 . 111.0 no H1281 . C128 . H1282 . 109.5 no C128 . C129 . C130 . 102.6(4) yes C128 . C129 . H1291 . 111.7 no C130 . C129 . H1291 . 112.1 no C128 . C129 . H1292 . 110.9 no C130 . C129 . H1292 . 110.0 no H1291 . C129 . H1292 . 109.5 no C129 . C130 . C131 . 102.0(4) yes C129 . C130 . H1301 . 110.2 no C131 . C130 . H1301 . 110.4 no C129 . C130 . H1302 . 112.6 no C131 . C130 . H1302 . 112.0 no H1301 . C130 . H1302 . 109.5 no C130 . C131 . O104 . 106.3(4) yes C130 . C131 . H1311 . 111.4 no O104 . C131 . H1311 . 110.4 no C130 . C131 . H1312 . 109.5 no O104 . C131 . H1312 . 109.8 no H1311 . C131 . H1312 . 109.5 no C32 . B1 . C38 . 103.6(3) yes C32 . B1 . C44 . 112.3(3) yes C38 . B1 . C44 . 111.2(3) yes C32 . B1 . C50 . 114.1(3) yes C38 . B1 . C50 . 111.3(3) yes C44 . B1 . C50 . 104.5(3) yes B1 . C32 . C33 . 123.6(4) yes B1 . C32 . C37 . 121.0(4) yes C33 . C32 . C37 . 115.0(4) yes C32 . C33 . C34 . 122.1(5) yes C32 . C33 . H331 . 118.3 no C34 . C33 . H331 . 119.5 no C33 . C34 . C35 . 121.0(4) yes C33 . C34 . H341 . 119.9 no C35 . C34 . H341 . 119.1 no C34 . C35 . C36 . 118.7(4) yes C34 . C35 . H351 . 120.7 no C36 . C35 . H351 . 120.6 no C35 . C36 . C37 . 120.4(5) yes C35 . C36 . H361 . 120.0 no C37 . C36 . H361 . 119.6 no C32 . C37 . C36 . 122.7(4) yes C32 . C37 . H371 . 118.1 no C36 . C37 . H371 . 119.2 no B1 . C38 . C39 . 120.3(3) yes B1 . C38 . C43 . 123.9(4) yes C39 . C38 . C43 . 115.6(4) yes C38 . C39 . C40 . 123.0(4) yes C38 . C39 . H391 . 118.2 no C40 . C39 . H391 . 118.9 no C39 . C40 . C41 . 119.8(4) yes C39 . C40 . H401 . 119.8 no C41 . C40 . H401 . 120.4 no C40 . C41 . C42 . 118.5(4) yes C40 . C41 . H411 . 120.6 no C42 . C41 . H411 . 120.8 no C41 . C42 . C43 . 120.4(4) yes C41 . C42 . H421 . 120.0 no C43 . C42 . H421 . 119.6 no C42 . C43 . C38 . 122.5(4) yes C42 . C43 . H431 . 118.9 no C38 . C43 . H431 . 118.5 no B1 . C44 . C45 . 122.5(4) yes B1 . C44 . C49 . 121.2(4) yes C45 . C44 . C49 . 116.1(4) yes C44 . C45 . C46 . 122.7(5) yes C44 . C45 . H451 . 118.5 no C46 . C45 . H451 . 118.8 no C45 . C46 . C47 . 119.5(5) yes C45 . C46 . H461 . 120.4 no C47 . C46 . H461 . 120.1 no C46 . C47 . C48 . 119.0(5) yes C46 . C47 . H471 . 120.3 no C48 . C47 . H471 . 120.6 no C47 . C48 . C49 . 120.9(5) yes C47 . C48 . H481 . 119.7 no C49 . C48 . H481 . 119.4 no C44 . C49 . C48 . 121.8(4) yes C44 . C49 . H491 . 118.6 no C48 . C49 . H491 . 119.7 no B1 . C50 . C51 . 124.3(4) yes B1 . C50 . C55 . 120.7(3) yes C51 . C50 . C55 . 114.8(4) yes C50 . C51 . C52 . 121.7(4) yes C50 . C51 . H511 . 118.8 no C52 . C51 . H511 . 119.5 no C51 . C52 . C53 . 121.2(4) yes C51 . C52 . H521 . 119.5 no C53 . C52 . H521 . 119.3 no C52 . C53 . C54 . 118.7(4) yes C52 . C53 . H531 . 121.0 no C54 . C53 . H531 . 120.3 no C53 . C54 . C55 . 119.7(4) yes C53 . C54 . H541 . 120.4 no C55 . C54 . H541 . 119.8 no C50 . C55 . C54 . 123.8(4) yes C50 . C55 . H551 . 117.7 no C54 . C55 . H551 . 118.5 no C56 . B2 . C62 . 112.8(3) yes C56 . B2 . C68 . 109.3(4) yes C62 . B2 . C68 . 104.4(3) yes C56 . B2 . C74 . 105.9(3) yes C62 . B2 . C74 . 111.8(4) yes C68 . B2 . C74 . 112.7(4) yes B2 . C56 . C57 . 125.2(4) yes B2 . C56 . C61 . 119.7(4) yes C57 . C56 . C61 . 115.1(4) yes C56 . C57 . C58 . 123.1(5) yes C56 . C57 . H571 . 117.8 no C58 . C57 . H571 . 119.0 no C57 . C58 . C59 . 120.3(5) yes C57 . C58 . H581 . 120.0 no C59 . C58 . H581 . 119.6 no C58 . C59 . C60 . 118.6(5) yes C58 . C59 . H591 . 120.8 no C60 . C59 . H591 . 120.7 no C59 . C60 . C61 . 120.5(5) yes C59 . C60 . H601 . 119.9 no C61 . C60 . H601 . 119.7 no C56 . C61 . C60 . 122.3(5) yes C56 . C61 . H611 . 118.0 no C60 . C61 . H611 . 119.7 no B2 . C62 . C63 . 124.8(4) yes B2 . C62 . C67 . 120.2(4) yes C63 . C62 . C67 . 114.7(4) yes C62 . C63 . C64 . 122.7(4) yes C62 . C63 . H631 . 118.4 no C64 . C63 . H631 . 118.8 no C63 . C64 . C65 . 120.1(4) yes C63 . C64 . H641 . 119.9 no C65 . C64 . H641 . 119.9 no C64 . C65 . C66 . 118.9(4) yes C64 . C65 . H651 . 120.3 no C66 . C65 . H651 . 120.8 no C65 . C66 . C67 . 120.3(5) yes C65 . C66 . H661 . 119.8 no C67 . C66 . H661 . 119.9 no C62 . C67 . C66 . 123.2(4) yes C62 . C67 . H671 . 118.0 no C66 . C67 . H671 . 118.8 no B2 . C68 . C69 . 124.8(4) yes B2 . C68 . C73 . 118.8(4) yes C69 . C68 . C73 . 116.3(4) yes C68 . C69 . C70 . 121.4(6) yes C68 . C69 . H691 . 118.8 no C70 . C69 . H691 . 119.9 no C69 . C70 . C71 . 119.3(6) yes C69 . C70 . H701 . 120.7 no C71 . C70 . H701 . 120.0 no C70 . C71 . C72 . 120.9(6) yes C70 . C71 . H711 . 119.7 no C72 . C71 . H711 . 119.4 no C71 . C72 . C73 . 119.1(7) yes C71 . C72 . H721 . 120.7 no C73 . C72 . H721 . 120.2 no C68 . C73 . C72 . 123.1(6) yes C68 . C73 . H731 . 117.6 no C72 . C73 . H731 . 119.4 no B2 . C74 . C75 . 125.7(4) yes B2 . C74 . C79 . 119.9(4) yes C75 . C74 . C79 . 114.3(4) yes C74 . C75 . C76 . 121.8(4) yes C74 . C75 . H751 . 118.9 no C76 . C75 . H751 . 119.3 no C75 . C76 . C77 . 119.4(4) yes C75 . C76 . H761 . 120.4 no C77 . C76 . H761 . 120.1 no C76 . C77 . C78 . 120.9(5) yes C76 . C77 . H771 . 119.7 no C78 . C77 . H771 . 119.3 no C77 . C78 . C79 . 119.7(5) yes C77 . C78 . H781 . 120.0 no C79 . C78 . H781 . 120.3 no C74 . C79 . C78 . 123.8(5) yes C74 . C79 . H791 . 117.9 no C78 . C79 . H791 . 118.3 no C132 . B101 . C138 . 109.3(3) yes C132 . B101 . C144 . 106.4(3) yes C138 . B101 . C144 . 109.8(3) yes C132 . B101 . C150 . 112.5(3) yes C138 . B101 . C150 . 107.0(3) yes C144 . B101 . C150 . 111.9(3) yes B101 . C132 . C133 . 125.3(4) yes B101 . C132 . C137 . 119.7(4) yes C133 . C132 . C137 . 115.0(4) yes C132 . C133 . C134 . 122.4(4) yes C132 . C133 . H1331 . 118.3 no C134 . C133 . H1331 . 119.3 no C133 . C134 . C135 . 119.8(4) yes C133 . C134 . H1341 . 120.5 no C135 . C134 . H1341 . 119.7 no C134 . C135 . C136 . 119.3(4) yes C134 . C135 . H1351 . 120.3 no C136 . C135 . H1351 . 120.4 no C135 . C136 . C137 . 120.2(5) yes C135 . C136 . H1361 . 119.7 no C137 . C136 . H1361 . 120.1 no C132 . C137 . C136 . 123.3(4) yes C132 . C137 . H1371 . 117.9 no C136 . C137 . H1371 . 118.8 no B101 . C138 . C139 . 125.2(4) yes B101 . C138 . C143 . 119.9(4) yes C139 . C138 . C143 . 114.9(4) yes C138 . C139 . C140 . 123.0(4) yes C138 . C139 . H1391 . 118.2 no C140 . C139 . H1391 . 118.8 no C139 . C140 . C141 . 119.7(4) yes C139 . C140 . H1401 . 119.9 no C141 . C140 . H1401 . 120.4 no C140 . C141 . C142 . 119.3(4) yes C140 . C141 . H1411 . 120.4 no C142 . C141 . H1411 . 120.3 no C141 . C142 . C143 . 119.9(4) yes C141 . C142 . H1421 . 120.1 no C143 . C142 . H1421 . 120.0 no C138 . C143 . C142 . 123.0(4) yes C138 . C143 . H1431 . 118.1 no C142 . C143 . H1431 . 118.9 no B101 . C144 . C145 . 126.2(4) yes B101 . C144 . C149 . 119.1(3) yes C145 . C144 . C149 . 114.7(4) yes C144 . C145 . C146 . 122.4(4) yes C144 . C145 . H1451 . 118.2 no C146 . C145 . H1451 . 119.5 no C145 . C146 . C147 . 121.0(4) yes C145 . C146 . H1461 . 119.0 no C147 . C146 . H1461 . 119.9 no C146 . C147 . C148 . 118.5(4) yes C146 . C147 . H1471 . 120.6 no C148 . C147 . H1471 . 120.8 no C147 . C148 . C149 . 120.9(4) yes C147 . C148 . H1481 . 119.4 no C149 . C148 . H1481 . 119.7 no C144 . C149 . C148 . 122.4(4) yes C144 . C149 . H1491 . 118.6 no C148 . C149 . H1491 . 119.0 no B101 . C150 . C151 . 120.5(4) yes B101 . C150 . C155 . 124.6(4) yes C151 . C150 . C155 . 114.9(4) yes C150 . C151 . C152 . 122.5(4) yes C150 . C151 . H1511 . 117.8 no C152 . C151 . H1511 . 119.8 no C151 . C152 . C153 . 121.3(5) yes C151 . C152 . H1521 . 119.5 no C153 . C152 . H1521 . 119.2 no C152 . C153 . C154 . 117.8(5) yes C152 . C153 . H1531 . 121.5 no C154 . C153 . H1531 . 120.7 no C153 . C154 . C155 . 120.7(4) yes C153 . C154 . H1541 . 119.8 no C155 . C154 . H1541 . 119.5 no C150 . C155 . C154 . 122.8(4) yes C150 . C155 . H1551 . 117.8 no C154 . C155 . H1551 . 119.5 no C156 . B102 . C162 . 110.0(3) yes C156 . B102 . C168 . 108.4(3) yes C162 . B102 . C168 . 111.2(4) yes C156 . B102 . C174 . 108.8(4) yes C162 . B102 . C174 . 108.9(3) yes C168 . B102 . C174 . 109.5(3) yes B102 . C156 . C157 . 122.7(4) yes B102 . C156 . C161 . 122.4(4) yes C157 . C156 . C161 . 114.5(4) yes C156 . C157 . C158 . 122.9(5) yes C156 . C157 . H1571 . 117.8 no C158 . C157 . H1571 . 119.3 no C157 . C158 . C159 . 120.6(5) yes C157 . C158 . H1581 . 119.5 no C159 . C158 . H1581 . 119.9 no C158 . C159 . C160 . 118.3(5) yes C158 . C159 . H1591 . 120.7 no C160 . C159 . H1591 . 121.0 no C159 . C160 . C161 . 120.0(5) yes C159 . C160 . H1601 . 119.8 no C161 . C160 . H1601 . 120.2 no C156 . C161 . C160 . 123.7(4) yes C156 . C161 . H1611 . 117.8 no C160 . C161 . H1611 . 118.5 no B102 . C162 . C163 . 123.7(4) yes B102 . C162 . C167 . 120.9(4) yes C163 . C162 . C167 . 115.3(4) yes C162 . C163 . C164 . 122.2(5) yes C162 . C163 . H1631 . 118.5 no C164 . C163 . H1631 . 119.3 no C163 . C164 . C165 . 120.5(5) yes C163 . C164 . H1641 . 119.8 no C165 . C164 . H1641 . 119.7 no C164 . C165 . C166 . 120.0(5) yes C164 . C165 . H1651 . 119.9 no C166 . C165 . H1651 . 120.1 no C165 . C166 . C167 . 119.6(5) yes C165 . C166 . H1661 . 120.1 no C167 . C166 . H1661 . 120.3 no C166 . C167 . C162 . 122.4(5) yes C166 . C167 . H1671 . 119.5 no C162 . C167 . H1671 . 118.0 no B102 . C168 . C169 . 123.9(4) yes B102 . C168 . C173 . 121.9(4) yes C169 . C168 . C173 . 114.3(4) yes C168 . C169 . C170 . 122.9(4) yes C168 . C169 . H1691 . 117.8 no C170 . C169 . H1691 . 119.3 no C169 . C170 . C171 . 119.9(5) yes C169 . C170 . H1701 . 120.1 no C171 . C170 . H1701 . 120.0 no C170 . C171 . C172 . 119.6(4) yes C170 . C171 . H1711 . 120.6 no C172 . C171 . H1711 . 119.9 no C171 . C172 . C173 . 119.3(4) yes C171 . C172 . H1721 . 120.4 no C173 . C172 . H1721 . 120.3 no C168 . C173 . C172 . 124.1(4) yes C168 . C173 . H1731 . 117.6 no C172 . C173 . H1731 . 118.3 no B102 . C174 . C175 . 122.2(4) yes B102 . C174 . C179 . 123.9(4) yes C175 . C174 . C179 . 113.9(4) yes C174 . C175 . C176 . 123.4(5) yes C174 . C175 . H1751 . 118.0 no C176 . C175 . H1751 . 118.5 no C175 . C176 . C177 . 120.1(5) yes C175 . C176 . H1761 . 120.6 no C177 . C176 . H1761 . 119.3 no C176 . C177 . C178 . 119.4(5) yes C176 . C177 . H1771 . 120.5 no C178 . C177 . H1771 . 120.1 no C177 . C178 . C179 . 120.2(5) yes C177 . C178 . H1781 . 119.8 no C179 . C178 . H1781 . 120.1 no C178 . C179 . C174 . 123.0(4) yes C178 . C179 . H1791 . 118.7 no C174 . C179 . H1791 . 118.3 no C80 . O5 . C83 . 109.9(4) yes O5 . C80 . C81 . 106.0(4) yes O5 . C80 . H801 . 109.9 no C81 . C80 . H801 . 109.1 no O5 . C80 . H802 . 110.6 no C81 . C80 . H802 . 111.6 no H801 . C80 . H802 . 109.5 no C80 . C81 . C82 . 106.7(5) yes C80 . C81 . H811 . 111.5 no C82 . C81 . H811 . 111.9 no C80 . C81 . H812 . 109.1 no C82 . C81 . H812 . 108.0 no H811 . C81 . H812 . 109.5 no C81 . C82 . C83 . 105.6(5) yes C81 . C82 . H821 . 108.1 no C83 . C82 . H821 . 109.1 no C81 . C82 . H822 . 112.4 no C83 . C82 . H822 . 111.9 no H821 . C82 . H822 . 109.5 no C82 . C83 . O5 . 108.9(5) yes C82 . C83 . H831 . 111.1 no O5 . C83 . H831 . 109.5 no C82 . C83 . H832 . 108.5 no O5 . C83 . H832 . 109.5 no H831 . C83 . H832 . 109.5 no C180 . O105 . C183 . 110.2(9) yes O105 . C180 . C181 . 106.2(8) yes O105 . C180 . H1801 . 110.2 no C181 . C180 . H1801 . 111.2 no O105 . C180 . H1802 . 109.8 no C181 . C180 . H1802 . 109.9 no H1801 . C180 . H1802 . 109.5 no C180 . C181 . C182 . 107.9(9) yes C180 . C181 . H1811 . 109.5 no C182 . C181 . H1811 . 110.1 no C180 . C181 . H1812 . 110.8 no C182 . C181 . H1812 . 109.1 no H1811 . C181 . H1812 . 109.5 no C181 . C182 . C183 . 106.0(10) yes C181 . C182 . H1821 . 110.0 no C183 . C182 . H1821 . 108.7 no C181 . C182 . H1822 . 110.5 no C183 . C182 . H1822 . 112.1 no H1821 . C182 . H1822 . 109.5 no C182 . C183 . O105 . 106.3(10) yes C182 . C183 . H1831 . 112.6 no O105 . C183 . H1831 . 111.1 no C182 . C183 . H1832 . 108.6 no O105 . C183 . H1832 . 108.7 no H1831 . C183 . H1832 . 109.5 no _chemical_name_common '(Y(H(Me2pz)3)(OiPr)(THF)3)(BPh4)2 . 0.75(THF)' #===end data_Compound_3 _database_code_depnum_ccdc_archive 'CCDC 748247' #TrackingRef 'B919162C.cif' # Local code ADSCW28 _chemical_name_systematic ; Y(O2NN')(HO2NN') . 0.25 (C5H12) ; _publ_section_exptl_refinement ; Examination of a preliminary structure showed that the CH2CH2NMe2 arm containing C(35), C(36), C(37) c(38), N(3) was partially disordered. A satifactory model could not be developed and so these atoms were refined anisotropically subject to loose geometric and ADP restraints. The largest peaks and troughs in the final Fourier difference map were associated with this side arm. With the exception of H(1) H atoms were placed geometrically. H(1) was located in a Fourier difference synthesis and positionally refined isotropically. Residual electron density was modelled as a 0.25 chemical occupancy pentane molecule of crystallisation. This was refined subject to restraints on the C-C distances and C-C-C angles. A common isotropic displacement parameter was refined for these carbon atoms. ; _chemical_melting_point ? _cell_length_a 13.4513(2) _cell_length_b 16.7098(2) _cell_length_c 18.4363(2) _cell_angle_alpha 70.8143(6) _cell_angle_beta 78.2002(6) _cell_angle_gamma 87.5521(6) _cell_volume 3829.69(9) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall ? 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 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' 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' 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' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 _chemical_formula_sum 'C69.25 H112 N4 O4 Y1' _chemical_formula_moiety 'C68 H109 N4 O4 Y1 , 0.25(C5 H12)' _chemical_compound_source ? _chemical_formula_weight 1153.58 _cell_measurement_reflns_used 15720 _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 0.25 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.000 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1253 _exptl_absorpt_coefficient_mu 0.803 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_T_max 0.82 _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 29862 _reflns_number_total 17382 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_min 5.106 _diffrn_reflns_theta_max 27.469 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.919 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 22 _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 23 _oxford_diffrn_Wilson_B_factor 1.85 _oxford_diffrn_Wilson_scale 38.14 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_diff_density_min -1.04 _refine_diff_density_max 1.58 _refine_ls_number_reflns 10416 _refine_ls_number_restraints 43 _refine_ls_number_parameters 714 _refine_ls_wR_factor_ref 0.0573 _refine_ls_goodness_of_fit_ref 1.0871 _refine_ls_R_factor_all 0.1117 _refine_ls_wR_factor_all 0.0811 # 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 10416 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_gt 0.0573 _refine_ls_shift/su_max 0.005 _chemical_absolute_configuration . _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment mixed _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: 0.416 -0.680 0.359E-01 -0.381 ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; 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 Y1 Y 0.68814(3) 0.64725(2) 0.217973(19) 0.0183 1.0000 Uani . . . . . . O1 O 0.64318(18) 0.52382(14) 0.21851(14) 0.0252 1.0000 Uani . . . . . . O2 O 0.67385(18) 0.76410(14) 0.25570(13) 0.0239 1.0000 Uani . . . . . . O3 O 0.85160(18) 0.66031(15) 0.17997(15) 0.0272 1.0000 Uani . . . . . . O4 O 0.66926(18) 0.71066(14) 0.09785(13) 0.0240 1.0000 Uani . . . . . . N1 N 0.6823(2) 0.56908(18) 0.36937(16) 0.0265 1.0000 Uani . . . . . . N2 N 0.5084(2) 0.63178(16) 0.29353(16) 0.0212 1.0000 Uani . . . . . . N3 N 0.9185(3) 0.7841(3) -0.0754(2) 0.0868 1.0000 Uani D U . . . . N4 N 0.8281(2) 0.83964(19) 0.05778(18) 0.0251 1.0000 Uani D U . . . . C1 C 0.5877(3) 0.5953(2) 0.4110(2) 0.0285 1.0000 Uani . . . . . . C2 C 0.4951(3) 0.5855(2) 0.3787(2) 0.0273 1.0000 Uani . . . . . . C3 C 0.7689(3) 0.5982(3) 0.3933(2) 0.0361 1.0000 Uani . . . . . . C4 C 0.6835(3) 0.4760(2) 0.3920(2) 0.0333 1.0000 Uani . . . . . . C5 C 0.5644(3) 0.4683(2) 0.24467(19) 0.0244 1.0000 Uani . . . . . . C6 C 0.5742(3) 0.3817(2) 0.24883(19) 0.0246 1.0000 Uani . . . . . . C7 C 0.4882(3) 0.3287(2) 0.2824(2) 0.0259 1.0000 Uani . . . . . . C8 C 0.3930(3) 0.3542(2) 0.3115(2) 0.0266 1.0000 Uani . . . . . . C9 C 0.3846(3) 0.4399(2) 0.3025(2) 0.0270 1.0000 Uani . . . . . . C10 C 0.4673(3) 0.4963(2) 0.2692(2) 0.0245 1.0000 Uani . . . . . . C11 C 0.4495(3) 0.5891(2) 0.2555(2) 0.0258 1.0000 Uani . . . . . . C12 C 0.6746(3) 0.3482(2) 0.2150(2) 0.0265 1.0000 Uani . . . . . . C13 C 0.7565(3) 0.3526(2) 0.2609(2) 0.0332 1.0000 Uani . . . . . . C14 C 0.7108(3) 0.4012(2) 0.1277(2) 0.0299 1.0000 Uani . . . . . . C15 C 0.6649(3) 0.2555(2) 0.2182(2) 0.0339 1.0000 Uani . . . . . . C16 C 0.3001(3) 0.2935(2) 0.3523(2) 0.0324 1.0000 Uani . . . . . . C17 C 0.2099(3) 0.3268(3) 0.3140(3) 0.0510 1.0000 Uani . . . . . . C18 C 0.3213(3) 0.2048(3) 0.3459(3) 0.0479 1.0000 Uani . . . . . . C19 C 0.2736(4) 0.2860(3) 0.4386(3) 0.0563 1.0000 Uani . . . . . . C20 C 0.6081(3) 0.7961(2) 0.30384(19) 0.0221 1.0000 Uani . . . . . . C21 C 0.6368(3) 0.8530(2) 0.3401(2) 0.0253 1.0000 Uani . . . . . . C22 C 0.5610(3) 0.8742(2) 0.3946(2) 0.0280 1.0000 Uani . . . . . . C23 C 0.4595(3) 0.8462(2) 0.4146(2) 0.0288 1.0000 Uani . . . . . . C24 C 0.4328(3) 0.7959(2) 0.3745(2) 0.0259 1.0000 Uani . . . . . . C25 C 0.5048(3) 0.7717(2) 0.32016(19) 0.0233 1.0000 Uani . . . . . . C26 C 0.4702(3) 0.7203(2) 0.2765(2) 0.0251 1.0000 Uani . . . . . . C27 C 0.7427(3) 0.8951(2) 0.3178(2) 0.0306 1.0000 Uani . . . . . . C28 C 0.7563(3) 0.9486(3) 0.3694(3) 0.0423 1.0000 Uani . . . . . . C29 C 0.7563(3) 0.9566(2) 0.2334(2) 0.0329 1.0000 Uani . . . . . . C30 C 0.8275(3) 0.8300(3) 0.3257(2) 0.0357 1.0000 Uani . . . . . . C31 C 0.3831(3) 0.8732(3) 0.4755(2) 0.0355 1.0000 Uani . . . . . . C32 C 0.2794(4) 0.8298(4) 0.4933(3) 0.0622 1.0000 Uani . . . . . . C33 C 0.4228(4) 0.8500(3) 0.5520(3) 0.0518 1.0000 Uani . . . . . . C34 C 0.3703(4) 0.9695(3) 0.4456(3) 0.0499 1.0000 Uani . . . . . . C35 C 0.9640(4) 0.8512(4) -0.0603(3) 0.0849 1.0000 Uani D U . . . . C36 C 0.8891(5) 0.8927(4) -0.0226(4) 0.0813 1.0000 Uani D U . . . . C37 C 0.8737(5) 0.8176(4) -0.1447(3) 0.0874 1.0000 Uani D U . . . . C38 C 0.9942(5) 0.7214(4) -0.0861(4) 0.0887 1.0000 Uani D U . . . . C39 C 0.9476(3) 0.6878(2) 0.1505(2) 0.0235 1.0000 Uani . . . . . . C40 C 1.0304(3) 0.6331(2) 0.1422(2) 0.0265 1.0000 Uani . . . . . . C41 C 1.1270(3) 0.6692(2) 0.1119(2) 0.0273 1.0000 Uani . . . . . . C42 C 1.1502(3) 0.7564(2) 0.0877(2) 0.0264 1.0000 Uani . . . . . . C43 C 1.0684(3) 0.8088(2) 0.0951(2) 0.0252 1.0000 Uani . . . . . . C44 C 0.9693(3) 0.7760(2) 0.1237(2) 0.0232 1.0000 Uani . . . . . . C45 C 0.8822(3) 0.8342(2) 0.1241(2) 0.0244 1.0000 Uani . . . . . . C46 C 1.0131(3) 0.5373(2) 0.1640(2) 0.0336 1.0000 Uani . . . . . . C47 C 0.9425(3) 0.5204(3) 0.1145(3) 0.0406 1.0000 Uani . . . . . . C48 C 0.9664(3) 0.4990(2) 0.2514(2) 0.0390 1.0000 Uani . . . . . . C49 C 1.1123(3) 0.4919(3) 0.1468(4) 0.0531 1.0000 Uani . . . . . . C50 C 1.2595(3) 0.7885(2) 0.0535(2) 0.0291 1.0000 Uani . . . . . . C51 C 1.3268(3) 0.7510(3) 0.1137(3) 0.0489 1.0000 Uani . . . . . . C52 C 1.3001(3) 0.7624(3) -0.0193(3) 0.0438 1.0000 Uani . . . . . . C53 C 1.2688(3) 0.8848(3) 0.0282(3) 0.0529 1.0000 Uani . . . . . . C54 C 0.6459(3) 0.7660(2) 0.03240(19) 0.0216 1.0000 Uani . . . . . . C55 C 0.6120(2) 0.7427(2) -0.02629(19) 0.0215 1.0000 Uani . . . . . . C56 C 0.5852(2) 0.8079(2) -0.0888(2) 0.0228 1.0000 Uani . . . . . . C57 C 0.5939(3) 0.8938(2) -0.0995(2) 0.0234 1.0000 Uani . . . . . . C58 C 0.6364(3) 0.9149(2) -0.0453(2) 0.0242 1.0000 Uani . . . . . . C59 C 0.6627(2) 0.8530(2) 0.01890(19) 0.0212 1.0000 Uani . . . . . . C60 C 0.7213(3) 0.8750(2) 0.0706(2) 0.0223 1.0000 Uani . . . . . . C61 C 0.6105(3) 0.6498(2) -0.02369(19) 0.0246 1.0000 Uani . . . . . . C62 C 0.7175(3) 0.6149(2) -0.0221(2) 0.0333 1.0000 Uani . . . . . . C63 C 0.5361(3) 0.5951(2) 0.0484(2) 0.0320 1.0000 Uani . . . . . . C64 C 0.5792(4) 0.6417(2) -0.0968(2) 0.0374 1.0000 Uani . . . . . . C65 C 0.5683(3) 0.9641(2) -0.1703(2) 0.0276 1.0000 Uani . . . . . . C66 C 0.5100(3) 0.9306(3) -0.2180(2) 0.0389 1.0000 Uani . . . . . . C67 C 0.5022(4) 1.0303(3) -0.1429(3) 0.0437 1.0000 Uani . . . . . . C68 C 0.6668(3) 1.0082(3) -0.2244(3) 0.0472 1.0000 Uani . . . . . . H1 H 0.819(3) 0.789(3) 0.059(2) 0.025(3) 1.0000 Uiso . U . . . . H11 H 0.5955 0.6561 0.4064 0.0349 1.0000 Uiso R . . . . . H12 H 0.5766 0.5594 0.4675 0.0349 1.0000 Uiso R . . . . . H21 H 0.4346 0.6081 0.4067 0.0306 1.0000 Uiso R . . . . . H22 H 0.4830 0.5239 0.3880 0.0306 1.0000 Uiso R . . . . . H31 H 0.8339 0.5815 0.3653 0.0471 1.0000 Uiso R . . . . . H32 H 0.7683 0.6613 0.3799 0.0471 1.0000 Uiso R . . . . . H33 H 0.7629 0.5712 0.4512 0.0471 1.0000 Uiso R . . . . . H41 H 0.7474 0.4585 0.3632 0.0424 1.0000 Uiso R . . . . . H42 H 0.6802 0.4509 0.4498 0.0424 1.0000 Uiso R . . . . . H43 H 0.6234 0.4554 0.3783 0.0424 1.0000 Uiso R . . . . . H71 H 0.4955 0.2678 0.2860 0.0307 1.0000 Uiso R . . . . . H91 H 0.3170 0.4617 0.3208 0.0326 1.0000 Uiso R . . . . . H111 H 0.4665 0.6192 0.1977 0.0333 1.0000 Uiso R . . . . . H112 H 0.3757 0.5954 0.2757 0.0333 1.0000 Uiso R . . . . . H131 H 0.8216 0.3307 0.2384 0.0410 1.0000 Uiso R . . . . . H132 H 0.7671 0.4128 0.2572 0.0410 1.0000 Uiso R . . . . . H133 H 0.7337 0.3174 0.3171 0.0410 1.0000 Uiso R . . . . . H141 H 0.7764 0.3790 0.1061 0.0369 1.0000 Uiso R . . . . . H142 H 0.7209 0.4618 0.1230 0.0369 1.0000 Uiso R . . . . . H143 H 0.6584 0.3971 0.0976 0.0369 1.0000 Uiso R . . . . . H151 H 0.7321 0.2365 0.1957 0.0417 1.0000 Uiso R . . . . . H152 H 0.6424 0.2187 0.2740 0.0417 1.0000 Uiso R . . . . . H153 H 0.6136 0.2510 0.1873 0.0417 1.0000 Uiso R . . . . . H171 H 0.1503 0.2868 0.3409 0.0633 1.0000 Uiso R . . . . . H172 H 0.1923 0.3839 0.3186 0.0633 1.0000 Uiso R . . . . . H173 H 0.2276 0.3315 0.2573 0.0633 1.0000 Uiso R . . . . . H181 H 0.2595 0.1674 0.3731 0.0607 1.0000 Uiso R . . . . . H182 H 0.3798 0.1803 0.3710 0.0607 1.0000 Uiso R . . . . . H183 H 0.3378 0.2089 0.2894 0.0607 1.0000 Uiso R . . . . . H191 H 0.2136 0.2465 0.4657 0.0690 1.0000 Uiso R . . . . . H192 H 0.2572 0.3432 0.4434 0.0690 1.0000 Uiso R . . . . . H193 H 0.3331 0.2635 0.4632 0.0690 1.0000 Uiso R . . . . . H221 H 0.5814 0.9121 0.4215 0.0329 1.0000 Uiso R . . . . . H241 H 0.3606 0.7759 0.3854 0.0328 1.0000 Uiso R . . . . . H261 H 0.4927 0.7508 0.2190 0.0335 1.0000 Uiso R . . . . . H262 H 0.3943 0.7165 0.2904 0.0335 1.0000 Uiso R . . . . . H281 H 0.8265 0.9746 0.3522 0.0588 1.0000 Uiso R . . . . . H282 H 0.7054 0.9945 0.3640 0.0588 1.0000 Uiso R . . . . . H283 H 0.7462 0.9114 0.4254 0.0588 1.0000 Uiso R . . . . . H291 H 0.8251 0.9849 0.2175 0.0407 1.0000 Uiso R . . . . . H292 H 0.7030 1.0005 0.2304 0.0407 1.0000 Uiso R . . . . . H293 H 0.7499 0.9246 0.1972 0.0407 1.0000 Uiso R . . . . . H301 H 0.8949 0.8605 0.3104 0.0464 1.0000 Uiso R . . . . . H302 H 0.8177 0.7917 0.3814 0.0464 1.0000 Uiso R . . . . . H303 H 0.8253 0.7956 0.2908 0.0464 1.0000 Uiso R . . . . . H321 H 0.2314 0.8489 0.5331 0.0806 1.0000 Uiso R . . . . . H322 H 0.2522 0.8446 0.4440 0.0806 1.0000 Uiso R . . . . . H323 H 0.2868 0.7670 0.5143 0.0806 1.0000 Uiso R . . . . . H331 H 0.3731 0.8673 0.5921 0.0678 1.0000 Uiso R . . . . . H332 H 0.4893 0.8805 0.5413 0.0678 1.0000 Uiso R . . . . . H333 H 0.4325 0.7875 0.5722 0.0678 1.0000 Uiso R . . . . . H341 H 0.3200 0.9869 0.4853 0.0638 1.0000 Uiso R . . . . . H342 H 0.4373 0.9986 0.4365 0.0638 1.0000 Uiso R . . . . . H343 H 0.3455 0.9856 0.3952 0.0638 1.0000 Uiso R . . . . . H351 H 1.0024 0.8915 -0.1105 0.1368 1.0000 Uiso R . . . . . H352 H 1.0116 0.8267 -0.0240 0.1368 1.0000 Uiso R . . . . . H361 H 0.9301 0.9216 0.0015 0.1356 1.0000 Uiso R . . . . . H362 H 0.8703 0.9350 -0.0701 0.1356 1.0000 Uiso R . . . . . H371 H 0.8418 0.7723 -0.1574 0.1378 1.0000 Uiso R . . . . . H372 H 0.9327 0.8445 -0.1877 0.1378 1.0000 Uiso R . . . . . H373 H 0.8226 0.8615 -0.1392 0.1378 1.0000 Uiso R . . . . . H381 H 0.9649 0.6739 -0.0975 0.1380 1.0000 Uiso R . . . . . H382 H 1.0489 0.7518 -0.1315 0.1380 1.0000 Uiso R . . . . . H383 H 1.0235 0.6981 -0.0379 0.1380 1.0000 Uiso R . . . . . H411 H 1.1845 0.6303 0.1065 0.0324 1.0000 Uiso R . . . . . H431 H 1.0807 0.8713 0.0793 0.0333 1.0000 Uiso R . . . . . H451 H 0.9082 0.8921 0.1167 0.0328 1.0000 Uiso R . . . . . H452 H 0.8335 0.8127 0.1756 0.0328 1.0000 Uiso R . . . . . H471 H 0.9310 0.4579 0.1285 0.0542 1.0000 Uiso R . . . . . H472 H 0.9750 0.5445 0.0577 0.0542 1.0000 Uiso R . . . . . H473 H 0.8760 0.5479 0.1246 0.0542 1.0000 Uiso R . . . . . H481 H 0.9555 0.4365 0.2654 0.0450 1.0000 Uiso R . . . . . H482 H 1.0134 0.5100 0.2829 0.0450 1.0000 Uiso R . . . . . H483 H 0.8998 0.5258 0.2631 0.0450 1.0000 Uiso R . . . . . H491 H 1.0976 0.4298 0.1620 0.0625 1.0000 Uiso R . . . . . H492 H 1.1608 0.5017 0.1777 0.0625 1.0000 Uiso R . . . . . H493 H 1.1431 0.5147 0.0896 0.0625 1.0000 Uiso R . . . . . H511 H 1.3984 0.7726 0.0906 0.0648 1.0000 Uiso R . . . . . H512 H 1.3008 0.7681 0.1611 0.0648 1.0000 Uiso R . . . . . H513 H 1.3246 0.6878 0.1289 0.0648 1.0000 Uiso R . . . . . H521 H 1.3721 0.7832 -0.0420 0.0578 1.0000 Uiso R . . . . . H522 H 1.2572 0.7877 -0.0592 0.0578 1.0000 Uiso R . . . . . H523 H 1.2969 0.6992 -0.0043 0.0578 1.0000 Uiso R . . . . . H531 H 1.3416 0.9033 0.0063 0.0642 1.0000 Uiso R . . . . . H532 H 1.2431 0.9037 0.0746 0.0642 1.0000 Uiso R . . . . . H533 H 1.2276 0.9105 -0.0127 0.0642 1.0000 Uiso R . . . . . H561 H 0.5585 0.7917 -0.1290 0.0278 1.0000 Uiso R . . . . . H581 H 0.6485 0.9760 -0.0528 0.0283 1.0000 Uiso R . . . . . H601 H 0.7267 0.9380 0.0563 0.0294 1.0000 Uiso R . . . . . H602 H 0.6864 0.8500 0.1267 0.0294 1.0000 Uiso R . . . . . H621 H 0.7172 0.5546 -0.0206 0.0432 1.0000 Uiso R . . . . . H622 H 0.7655 0.6495 -0.0703 0.0432 1.0000 Uiso R . . . . . H623 H 0.7398 0.6182 0.0254 0.0432 1.0000 Uiso R . . . . . H631 H 0.5368 0.5351 0.0485 0.0373 1.0000 Uiso R . . . . . H632 H 0.5566 0.5970 0.0970 0.0373 1.0000 Uiso R . . . . . H633 H 0.4661 0.6174 0.0469 0.0373 1.0000 Uiso R . . . . . H641 H 0.5793 0.5807 -0.0933 0.0480 1.0000 Uiso R . . . . . H642 H 0.6285 0.6749 -0.1449 0.0480 1.0000 Uiso R . . . . . H643 H 0.5095 0.6642 -0.0998 0.0480 1.0000 Uiso R . . . . . H661 H 0.4953 0.9787 -0.2635 0.0493 1.0000 Uiso R . . . . . H662 H 0.5523 0.8885 -0.2376 0.0493 1.0000 Uiso R . . . . . H663 H 0.4447 0.9026 -0.1840 0.0493 1.0000 Uiso R . . . . . H671 H 0.4859 1.0760 -0.1894 0.0568 1.0000 Uiso R . . . . . H672 H 0.5401 1.0555 -0.1139 0.0568 1.0000 Uiso R . . . . . H673 H 0.4378 1.0022 -0.1074 0.0568 1.0000 Uiso R . . . . . H681 H 0.6510 1.0542 -0.2709 0.0502 1.0000 Uiso R . . . . . H682 H 0.7041 1.0331 -0.1948 0.0502 1.0000 Uiso R . . . . . H683 H 0.7101 0.9654 -0.2423 0.0502 1.0000 Uiso R . . . . . C101 C 0.0535(17) 0.6275(15) 0.5375(9) 0.066(3) 0.2500 Uiso D . . . . . C102 C 0.0279(13) 0.6672(14) 0.4558(8) 0.066(3) 0.2500 Uiso D . . . . . C103 C 0.1181(13) 0.6555(12) 0.3940(8) 0.066(3) 0.2500 Uiso D . . . . . C104 C 0.0989(16) 0.7085(10) 0.3126(8) 0.066(3) 0.2500 Uiso D . . . . . C105 C 0.1347(18) 0.8008(10) 0.2931(13) 0.066(3) 0.2500 Uiso D . . . . . H1051 H 0.1225 0.8350 0.2400 0.0979 0.2500 Uiso R . . . . . H1052 H 0.0951 0.8243 0.3333 0.0979 0.2500 Uiso R . . . . . H1053 H 0.2087 0.8031 0.2935 0.0979 0.2500 Uiso R . . . . . H1041 H 0.0249 0.7060 0.3123 0.0979 0.2500 Uiso R . . . . . H1042 H 0.1385 0.6849 0.2725 0.0979 0.2500 Uiso R . . . . . H1031 H 0.1828 0.6755 0.4019 0.0979 0.2500 Uiso R . . . . . H1032 H 0.1229 0.5942 0.3987 0.0979 0.2500 Uiso R . . . . . H1021 H 0.0168 0.7292 0.4459 0.0979 0.2500 Uiso R . . . . . H1022 H -0.0350 0.6396 0.4528 0.0979 0.2500 Uiso R . . . . . H1011 H -0.0043 0.6352 0.5782 0.0979 0.2500 Uiso R . . . . . H1012 H 0.1164 0.6552 0.5403 0.0979 0.2500 Uiso R . . . . . H1013 H 0.0647 0.5656 0.5472 0.0979 0.2500 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 Y1 0.02082(16) 0.01633(14) 0.01764(15) -0.00602(11) -0.00292(11) 0.00186(11) O1 0.0304(13) 0.0198(11) 0.0238(12) -0.0057(9) -0.0044(10) -0.0005(9) O2 0.0274(13) 0.0219(12) 0.0235(12) -0.0107(9) -0.0022(10) 0.0027(9) O3 0.0233(13) 0.0255(12) 0.0329(13) -0.0113(10) -0.0033(10) 0.0019(10) O4 0.0322(13) 0.0192(11) 0.0214(11) -0.0071(9) -0.0068(10) 0.0026(9) N1 0.0330(16) 0.0268(15) 0.0194(14) -0.0065(12) -0.0071(12) 0.0033(12) N2 0.0273(15) 0.0163(13) 0.0211(13) -0.0083(10) -0.0046(11) 0.0048(11) N3 0.073(2) 0.109(3) 0.0719(19) -0.0234(18) -0.0122(15) 0.0058(17) N4 0.0225(15) 0.0251(15) 0.0309(16) -0.0127(12) -0.0080(12) 0.0075(12) C1 0.037(2) 0.0275(18) 0.0198(16) -0.0082(14) -0.0036(14) 0.0042(15) C2 0.0305(19) 0.0249(17) 0.0223(17) -0.0045(13) -0.0015(14) 0.0009(14) C3 0.040(2) 0.041(2) 0.031(2) -0.0128(17) -0.0134(17) 0.0044(17) C4 0.047(2) 0.0265(18) 0.0248(18) -0.0052(14) -0.0089(16) 0.0067(16) C5 0.0304(18) 0.0210(16) 0.0211(16) -0.0054(13) -0.0052(14) -0.0013(13) C6 0.0323(19) 0.0196(16) 0.0220(16) -0.0061(13) -0.0075(14) 0.0029(13) C7 0.035(2) 0.0182(16) 0.0239(17) -0.0056(13) -0.0065(14) -0.0001(14) C8 0.0324(19) 0.0211(16) 0.0250(17) -0.0052(13) -0.0060(14) -0.0029(14) C9 0.0263(18) 0.0251(17) 0.0294(18) -0.0089(14) -0.0053(14) 0.0011(14) C10 0.0307(19) 0.0207(16) 0.0227(16) -0.0079(13) -0.0059(14) 0.0016(13) C11 0.0267(18) 0.0239(17) 0.0282(18) -0.0106(14) -0.0058(14) 0.0027(14) C12 0.0312(19) 0.0225(17) 0.0239(17) -0.0074(13) -0.0019(14) -0.0001(14) C13 0.037(2) 0.0283(19) 0.035(2) -0.0118(16) -0.0087(17) 0.0062(16) C14 0.037(2) 0.0261(18) 0.0252(18) -0.0098(14) -0.0020(15) 0.0024(15) C15 0.044(2) 0.0201(17) 0.036(2) -0.0096(15) -0.0048(17) 0.0015(15) C16 0.034(2) 0.0208(17) 0.039(2) -0.0064(15) -0.0043(16) -0.0046(15) C17 0.035(2) 0.040(2) 0.073(3) -0.010(2) -0.012(2) -0.0080(19) C18 0.038(2) 0.030(2) 0.070(3) -0.014(2) -0.001(2) -0.0076(18) C19 0.063(3) 0.058(3) 0.040(2) -0.013(2) 0.007(2) -0.021(2) C20 0.0299(18) 0.0171(15) 0.0203(15) -0.0080(12) -0.0053(13) 0.0069(13) C21 0.0312(19) 0.0210(16) 0.0245(17) -0.0085(13) -0.0059(14) 0.0032(14) C22 0.036(2) 0.0262(18) 0.0249(17) -0.0131(14) -0.0068(15) 0.0052(15) C23 0.036(2) 0.0262(17) 0.0223(17) -0.0091(14) -0.0018(15) 0.0053(15) C24 0.0301(18) 0.0216(16) 0.0250(17) -0.0077(13) -0.0037(14) 0.0039(14) C25 0.0291(18) 0.0187(15) 0.0211(16) -0.0061(13) -0.0044(13) 0.0044(13) C26 0.0278(18) 0.0238(17) 0.0245(17) -0.0104(13) -0.0034(14) 0.0041(14) C27 0.032(2) 0.0329(19) 0.0320(19) -0.0167(16) -0.0067(15) 0.0016(15) C28 0.042(2) 0.048(2) 0.049(2) -0.032(2) -0.0063(19) -0.0069(19) C29 0.031(2) 0.0281(18) 0.039(2) -0.0142(16) -0.0009(16) 0.0005(15) C30 0.035(2) 0.038(2) 0.039(2) -0.0181(17) -0.0108(17) 0.0034(17) C31 0.044(2) 0.037(2) 0.0288(19) -0.0188(16) -0.0033(17) 0.0096(17) C32 0.048(3) 0.081(4) 0.066(3) -0.050(3) 0.014(2) 0.000(3) C33 0.063(3) 0.062(3) 0.027(2) -0.016(2) -0.003(2) 0.016(2) C34 0.067(3) 0.046(3) 0.037(2) -0.0202(19) -0.003(2) 0.021(2) C35 0.071(2) 0.109(3) 0.0685(19) -0.0234(18) -0.0115(16) 0.0073(17) C36 0.068(2) 0.108(3) 0.064(2) -0.0245(19) -0.0119(17) 0.0077(19) C37 0.075(2) 0.109(3) 0.073(2) -0.0243(19) -0.0125(17) 0.0051(18) C38 0.075(2) 0.109(3) 0.074(2) -0.0234(19) -0.0108(17) 0.0065(18) C39 0.0217(17) 0.0242(17) 0.0260(17) -0.0093(13) -0.0064(13) 0.0024(13) C40 0.0294(18) 0.0210(16) 0.0293(18) -0.0093(14) -0.0054(14) 0.0043(14) C41 0.0227(17) 0.0256(17) 0.0346(19) -0.0127(14) -0.0047(14) 0.0076(13) C42 0.0249(18) 0.0283(18) 0.0284(18) -0.0108(14) -0.0078(14) 0.0010(14) C43 0.0263(18) 0.0231(16) 0.0281(17) -0.0103(14) -0.0068(14) 0.0017(13) C44 0.0233(17) 0.0224(16) 0.0254(17) -0.0099(13) -0.0056(13) 0.0057(13) C45 0.0255(17) 0.0226(16) 0.0294(18) -0.0126(14) -0.0093(14) 0.0047(13) C46 0.032(2) 0.0199(17) 0.048(2) -0.0118(16) -0.0047(17) 0.0043(14) C47 0.045(2) 0.031(2) 0.050(2) -0.0221(18) -0.005(2) -0.0020(17) C48 0.043(2) 0.0252(19) 0.042(2) -0.0021(16) -0.0080(18) 0.0002(17) C49 0.037(2) 0.026(2) 0.091(4) -0.020(2) -0.002(2) 0.0064(18) C50 0.0216(18) 0.0315(19) 0.039(2) -0.0167(16) -0.0087(15) 0.0015(14) C51 0.035(2) 0.067(3) 0.049(3) -0.020(2) -0.015(2) -0.001(2) C52 0.035(2) 0.056(3) 0.043(2) -0.024(2) 0.0008(18) -0.0059(19) C53 0.031(2) 0.037(2) 0.087(4) -0.022(2) 0.002(2) -0.0077(18) C54 0.0234(17) 0.0191(15) 0.0206(15) -0.0042(12) -0.0049(13) 0.0015(12) C55 0.0232(16) 0.0199(15) 0.0201(15) -0.0062(12) -0.0022(13) 0.0002(12) C56 0.0213(16) 0.0228(16) 0.0248(16) -0.0083(13) -0.0050(13) 0.0026(13) C57 0.0211(16) 0.0232(16) 0.0244(16) -0.0065(13) -0.0043(13) 0.0045(13) C58 0.0256(17) 0.0177(15) 0.0279(17) -0.0061(13) -0.0053(14) 0.0026(13) C59 0.0216(16) 0.0205(15) 0.0230(16) -0.0097(13) -0.0035(13) 0.0013(12) C60 0.0256(17) 0.0167(15) 0.0262(17) -0.0086(13) -0.0069(13) 0.0059(12) C61 0.0343(19) 0.0190(16) 0.0219(16) -0.0079(13) -0.0063(14) -0.0003(13) C62 0.037(2) 0.0258(18) 0.037(2) -0.0123(15) -0.0050(17) 0.0091(15) C63 0.037(2) 0.0248(18) 0.0310(19) -0.0074(15) -0.0022(16) -0.0039(15) C64 0.064(3) 0.0251(18) 0.0296(19) -0.0136(15) -0.0150(19) -0.0022(18) C65 0.0318(19) 0.0272(18) 0.0219(16) -0.0059(14) -0.0053(14) 0.0034(14) C66 0.052(3) 0.033(2) 0.034(2) -0.0063(16) -0.0223(19) 0.0066(18) C67 0.059(3) 0.034(2) 0.038(2) -0.0096(18) -0.019(2) 0.024(2) C68 0.039(2) 0.051(3) 0.034(2) 0.0096(19) -0.0083(18) -0.002(2) _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 Y1 . O1 . 2.170(2) yes Y1 . O2 . 2.267(2) yes Y1 . O3 . 2.164(2) yes Y1 . O4 . 2.181(2) yes Y1 . N1 . 2.651(3) yes Y1 . N2 . 2.508(3) yes O1 . C5 . 1.341(4) yes O2 . C20 . 1.344(4) yes O3 . C39 . 1.332(4) yes O4 . C54 . 1.344(4) yes N1 . C1 . 1.475(5) yes N1 . C3 . 1.478(5) yes N1 . C4 . 1.472(5) yes N2 . C2 . 1.481(4) yes N2 . C11 . 1.494(4) yes N2 . C26 . 1.499(4) yes N3 . C35 . 1.430(4) yes N3 . C37 . 1.457(4) yes N3 . C38 . 1.461(4) yes N4 . C36 . 1.535(7) yes N4 . C45 . 1.522(4) yes N4 . C60 . 1.533(4) yes N4 . H1 . 0.85(4) no C1 . C2 . 1.522(5) yes C1 . H11 . 1.000 no C1 . H12 . 1.000 no C2 . H21 . 1.000 no C2 . H22 . 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 . 1.425(5) yes C5 . C10 . 1.406(5) yes C6 . C7 . 1.391(5) yes C6 . C12 . 1.532(5) yes C7 . C8 . 1.390(5) yes C7 . H71 . 1.000 no C8 . C9 . 1.388(5) yes C8 . C16 . 1.543(5) yes C9 . C10 . 1.390(5) yes C9 . H91 . 1.000 no C10 . C11 . 1.504(5) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C12 . C13 . 1.538(5) yes C12 . C14 . 1.546(5) yes C12 . C15 . 1.542(5) 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 . 1.521(6) yes C16 . C18 . 1.536(5) yes C16 . C19 . 1.521(6) 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 . 1.434(5) yes C20 . C25 . 1.410(5) yes C21 . C22 . 1.398(5) yes C21 . C27 . 1.533(5) yes C22 . C23 . 1.399(5) yes C22 . H221 . 1.000 no C23 . C24 . 1.388(5) yes C23 . C31 . 1.530(5) yes C24 . C25 . 1.392(5) yes C24 . H241 . 1.000 no C25 . C26 . 1.498(5) yes C26 . H261 . 1.000 no C26 . H262 . 1.000 no C27 . C28 . 1.544(5) yes C27 . C29 . 1.536(5) yes C27 . C30 . 1.538(5) 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 . 1.524(7) yes C31 . C33 . 1.536(6) yes C31 . C34 . 1.533(6) 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 . C36 . 1.397(8) yes C35 . H351 . 1.000 no C35 . H352 . 1.000 no C36 . H361 . 1.000 no C36 . H362 . 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 . C40 . 1.426(5) yes C39 . C44 . 1.413(5) yes C40 . C41 . 1.383(5) yes C40 . C46 . 1.532(5) yes C41 . C42 . 1.405(5) yes C41 . H411 . 1.000 no C42 . C43 . 1.389(5) yes C42 . C50 . 1.520(5) yes C43 . C44 . 1.393(5) yes C43 . H431 . 1.000 no C44 . C45 . 1.491(5) yes C45 . H451 . 1.000 no C45 . H452 . 1.000 no C46 . C47 . 1.537(6) yes C46 . C48 . 1.531(6) yes C46 . C49 . 1.535(5) yes C47 . H471 . 1.000 no C47 . H472 . 1.000 no C47 . H473 . 1.000 no C48 . H481 . 1.000 no C48 . H482 . 1.000 no C48 . H483 . 1.000 no C49 . H491 . 1.000 no C49 . H492 . 1.000 no C49 . H493 . 1.000 no C50 . C51 . 1.534(6) yes C50 . C52 . 1.534(5) yes C50 . C53 . 1.524(6) yes C51 . H511 . 1.000 no C51 . H512 . 1.000 no C51 . H513 . 1.000 no C52 . H521 . 1.000 no C52 . H522 . 1.000 no C52 . H523 . 1.000 no C53 . H531 . 1.000 no C53 . H532 . 1.000 no C53 . H533 . 1.000 no C54 . C55 . 1.423(5) yes C54 . C59 . 1.412(4) yes C55 . C56 . 1.399(5) yes C55 . C61 . 1.539(4) yes C56 . C57 . 1.389(5) yes C56 . H561 . 1.000 no C57 . C58 . 1.391(5) yes C57 . C65 . 1.530(5) yes C58 . C59 . 1.390(5) yes C58 . H581 . 1.000 no C59 . C60 . 1.492(4) yes C60 . H601 . 1.000 no C60 . H602 . 1.000 no C61 . C62 . 1.532(5) yes C61 . C63 . 1.529(5) yes C61 . C64 . 1.539(5) yes C62 . H621 . 1.000 no C62 . H622 . 1.000 no C62 . H623 . 1.000 no C63 . H631 . 1.000 no C63 . H632 . 1.000 no C63 . H633 . 1.000 no C64 . H641 . 1.000 no C64 . H642 . 1.000 no C64 . H643 . 1.000 no C65 . C66 . 1.531(5) yes C65 . C67 . 1.539(5) yes C65 . C68 . 1.534(5) yes C66 . H661 . 1.000 no C66 . H662 . 1.000 no C66 . H663 . 1.000 no C67 . H671 . 1.000 no C67 . H672 . 1.000 no C67 . H673 . 1.000 no C68 . H681 . 1.000 no C68 . H682 . 1.000 no C68 . H683 . 1.000 no C101 . C102 . 1.538(5) yes C101 . H1011 . 1.000 no C101 . H1012 . 1.000 no C101 . H1013 . 1.000 no C102 . C103 . 1.539(5) yes C102 . H1021 . 1.000 no C102 . H1022 . 1.000 no C103 . C104 . 1.538(5) yes C103 . H1031 . 1.000 no C103 . H1032 . 1.000 no C104 . C105 . 1.537(5) yes C104 . H1041 . 1.000 no C104 . H1042 . 1.000 no C105 . H1051 . 1.000 no C105 . H1052 . 1.000 no C105 . H1053 . 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 O1 . Y1 . O2 . 155.83(9) yes O1 . Y1 . O3 . 107.59(9) yes O2 . Y1 . O3 . 94.23(9) yes O1 . Y1 . O4 . 93.40(8) yes O2 . Y1 . O4 . 96.75(8) yes O3 . Y1 . O4 . 90.49(9) yes O1 . Y1 . N1 . 84.33(9) yes O2 . Y1 . N1 . 82.53(9) yes O3 . Y1 . N1 . 97.70(10) yes O4 . Y1 . N1 . 171.80(9) yes O1 . Y1 . N2 . 78.27(9) yes O2 . Y1 . N2 . 78.17(8) yes O3 . Y1 . N2 . 165.82(9) yes O4 . Y1 . N2 . 102.20(9) yes N1 . Y1 . N2 . 69.64(9) yes Y1 . O1 . C5 . 141.8(2) yes Y1 . O2 . C20 . 138.6(2) yes Y1 . O3 . C39 . 166.4(2) yes Y1 . O4 . C54 . 164.1(2) yes Y1 . N1 . C1 . 105.9(2) yes Y1 . N1 . C3 . 110.2(2) yes C1 . N1 . C3 . 108.2(3) yes Y1 . N1 . C4 . 114.2(2) yes C1 . N1 . C4 . 109.8(3) yes C3 . N1 . C4 . 108.5(3) yes Y1 . N2 . C2 . 115.3(2) yes Y1 . N2 . C11 . 106.47(19) yes C2 . N2 . C11 . 111.0(3) yes Y1 . N2 . C26 . 105.22(19) yes C2 . N2 . C26 . 112.5(3) yes C11 . N2 . C26 . 105.6(3) yes C35 . N3 . C37 . 110.28(10) yes C35 . N3 . C38 . 110.22(10) yes C37 . N3 . C38 . 110.18(10) yes C36 . N4 . C45 . 112.3(3) yes C36 . N4 . C60 . 109.4(3) yes C45 . N4 . C60 . 112.2(3) yes C36 . N4 . H1 . 111(3) no C45 . N4 . H1 . 107(3) no C60 . N4 . H1 . 105(3) no N1 . C1 . C2 . 112.9(3) yes N1 . C1 . H11 . 108.8 no C2 . C1 . H11 . 108.7 no N1 . C1 . H12 . 108.1 no C2 . C1 . H12 . 108.8 no H11 . C1 . H12 . 109.5 no C1 . C2 . N2 . 112.2(3) yes C1 . C2 . H21 . 109.0 no N2 . C2 . H21 . 108.6 no C1 . C2 . H22 . 108.9 no N2 . C2 . H22 . 108.7 no H21 . C2 . H22 . 109.5 no N1 . C3 . H31 . 109.4 no N1 . C3 . H32 . 109.8 no H31 . C3 . H32 . 109.5 no N1 . C3 . H33 . 109.2 no H31 . C3 . H33 . 109.5 no H32 . C3 . H33 . 109.5 no N1 . C4 . H41 . 109.5 no N1 . C4 . H42 . 109.7 no H41 . C4 . H42 . 109.5 no N1 . C4 . H43 . 109.2 no H41 . C4 . H43 . 109.5 no H42 . C4 . H43 . 109.5 no O1 . C5 . C6 . 123.2(3) yes O1 . C5 . C10 . 118.8(3) yes C6 . C5 . C10 . 118.1(3) yes C5 . C6 . C7 . 117.8(3) yes C5 . C6 . C12 . 121.4(3) yes C7 . C6 . C12 . 120.8(3) yes C6 . C7 . C8 . 124.8(3) yes C6 . C7 . H71 . 117.6 no C8 . C7 . H71 . 117.6 no C7 . C8 . C9 . 116.0(3) yes C7 . C8 . C16 . 124.0(3) yes C9 . C8 . C16 . 120.1(3) yes C8 . C9 . C10 . 122.1(3) yes C8 . C9 . H91 . 119.0 no C10 . C9 . H91 . 118.9 no C5 . C10 . C9 . 121.0(3) yes C5 . C10 . C11 . 120.5(3) yes C9 . C10 . C11 . 118.5(3) yes C10 . C11 . N2 . 116.6(3) yes C10 . C11 . H111 . 107.8 no N2 . C11 . H111 . 107.8 no C10 . C11 . H112 . 107.6 no N2 . C11 . H112 . 107.5 no H111 . C11 . H112 . 109.5 no C6 . C12 . C13 . 110.4(3) yes C6 . C12 . C14 . 110.1(3) yes C13 . C12 . C14 . 109.3(3) yes C6 . C12 . C15 . 112.6(3) yes C13 . C12 . C15 . 107.6(3) yes C14 . C12 . C15 . 106.7(3) yes C12 . C13 . H131 . 109.7 no C12 . C13 . H132 . 109.4 no H131 . C13 . H132 . 109.5 no C12 . C13 . H133 . 109.3 no H131 . C13 . H133 . 109.5 no H132 . C13 . H133 . 109.5 no C12 . C14 . H141 . 109.6 no C12 . C14 . H142 . 109.5 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 . 109.6 no C12 . C15 . H152 . 109.3 no H151 . C15 . H152 . 109.5 no C12 . C15 . H153 . 109.4 no H151 . C15 . H153 . 109.5 no H152 . C15 . H153 . 109.5 no C8 . C16 . C17 . 110.2(3) yes C8 . C16 . C18 . 111.6(3) yes C17 . C16 . C18 . 107.3(4) yes C8 . C16 . C19 . 109.1(3) yes C17 . C16 . C19 . 109.9(4) yes C18 . C16 . C19 . 108.7(4) yes C16 . C17 . H171 . 109.3 no C16 . C17 . H172 . 109.5 no H171 . C17 . H172 . 109.5 no C16 . C17 . H173 . 109.5 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no C16 . C18 . H181 . 109.2 no C16 . C18 . H182 . 109.8 no H181 . C18 . H182 . 109.5 no C16 . C18 . H183 . 109.4 no H181 . C18 . H183 . 109.5 no H182 . C18 . H183 . 109.5 no C16 . C19 . H191 . 109.9 no C16 . C19 . H192 . 109.3 no H191 . C19 . H192 . 109.5 no C16 . C19 . H193 . 109.2 no H191 . C19 . H193 . 109.5 no H192 . C19 . H193 . 109.5 no O2 . C20 . C21 . 124.1(3) yes O2 . C20 . C25 . 118.0(3) yes C21 . C20 . C25 . 117.9(3) yes C20 . C21 . C22 . 117.0(3) yes C20 . C21 . C27 . 123.1(3) yes C22 . C21 . C27 . 119.8(3) yes C21 . C22 . C23 . 125.3(3) yes C21 . C22 . H221 . 117.1 no C23 . C22 . H221 . 117.6 no C22 . C23 . C24 . 116.2(3) yes C22 . C23 . C31 . 120.7(3) yes C24 . C23 . C31 . 123.1(3) yes C23 . C24 . C25 . 121.4(3) yes C23 . C24 . H241 . 119.2 no C25 . C24 . H241 . 119.4 no C20 . C25 . C24 . 121.9(3) yes C20 . C25 . C26 . 119.4(3) yes C24 . C25 . C26 . 118.7(3) yes N2 . C26 . C25 . 115.8(3) yes N2 . C26 . H261 . 108.0 no C25 . C26 . H261 . 108.3 no N2 . C26 . H262 . 107.7 no C25 . C26 . H262 . 107.5 no H261 . C26 . H262 . 109.5 no C21 . C27 . C28 . 112.8(3) yes C21 . C27 . C29 . 108.0(3) yes C28 . C27 . C29 . 106.5(3) yes C21 . C27 . C30 . 112.3(3) yes C28 . C27 . C30 . 106.1(3) yes C29 . C27 . C30 . 111.0(3) yes C27 . C28 . H281 . 109.4 no C27 . C28 . H282 . 109.6 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.4 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no C27 . C29 . H291 . 109.3 no C27 . C29 . H292 . 109.5 no H291 . C29 . H292 . 109.5 no C27 . C29 . H293 . 109.5 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no C27 . C30 . H301 . 109.3 no C27 . C30 . H302 . 109.3 no H301 . C30 . H302 . 109.5 no C27 . C30 . H303 . 109.8 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no C23 . C31 . C32 . 111.9(3) yes C23 . C31 . C33 . 109.3(3) yes C32 . C31 . C33 . 108.4(4) yes C23 . C31 . C34 . 109.9(3) yes C32 . C31 . C34 . 108.7(4) yes C33 . C31 . C34 . 108.5(4) yes C31 . C32 . H321 . 109.8 no C31 . C32 . H322 . 109.4 no H321 . C32 . H322 . 109.5 no C31 . C32 . H323 . 109.1 no H321 . C32 . H323 . 109.5 no H322 . C32 . H323 . 109.5 no C31 . C33 . H331 . 109.7 no C31 . C33 . H332 . 108.9 no H331 . C33 . H332 . 109.5 no C31 . C33 . H333 . 109.8 no H331 . C33 . H333 . 109.5 no H332 . C33 . H333 . 109.5 no C31 . C34 . H341 . 109.7 no C31 . C34 . H342 . 109.3 no H341 . C34 . H342 . 109.5 no C31 . C34 . H343 . 109.4 no H341 . C34 . H343 . 109.5 no H342 . C34 . H343 . 109.5 no N3 . C35 . C36 . 109.7(3) yes N3 . C35 . H351 . 110.0 no C36 . C35 . H351 . 111.2 no N3 . C35 . H352 . 109.1 no C36 . C35 . H352 . 107.3 no H351 . C35 . H352 . 109.5 no N4 . C36 . C35 . 116.9(4) yes N4 . C36 . H361 . 92.3 no C35 . C36 . H361 . 101.6 no N4 . C36 . H362 . 133.9 no C35 . C36 . H362 . 98.4 no H361 . C36 . H362 . 109.5 no N3 . C37 . H371 . 112.5 no N3 . C37 . H372 . 104.0 no H371 . C37 . H372 . 109.5 no N3 . C37 . H373 . 111.8 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no N3 . C38 . H381 . 112.2 no N3 . C38 . H382 . 106.8 no H381 . C38 . H382 . 109.5 no N3 . C38 . H383 . 109.4 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no O3 . C39 . C40 . 123.5(3) yes O3 . C39 . C44 . 118.9(3) yes C40 . C39 . C44 . 117.6(3) yes C39 . C40 . C41 . 118.1(3) yes C39 . C40 . C46 . 121.3(3) yes C41 . C40 . C46 . 120.7(3) yes C40 . C41 . C42 . 124.9(3) yes C40 . C41 . H411 . 117.5 no C42 . C41 . H411 . 117.6 no C41 . C42 . C43 . 116.1(3) yes C41 . C42 . C50 . 119.9(3) yes C43 . C42 . C50 . 124.0(3) yes C42 . C43 . C44 . 121.3(3) yes C42 . C43 . H431 . 119.5 no C44 . C43 . H431 . 119.2 no C39 . C44 . C43 . 121.8(3) yes C39 . C44 . C45 . 118.0(3) yes C43 . C44 . C45 . 120.2(3) yes N4 . C45 . C44 . 110.6(3) yes N4 . C45 . H451 . 108.7 no C44 . C45 . H451 . 109.1 no N4 . C45 . H452 . 109.7 no C44 . C45 . H452 . 109.2 no H451 . C45 . H452 . 109.5 no C40 . C46 . C47 . 109.4(3) yes C40 . C46 . C48 . 110.2(3) yes C47 . C46 . C48 . 110.3(3) yes C40 . C46 . C49 . 112.1(3) yes C47 . C46 . C49 . 106.7(4) yes C48 . C46 . C49 . 108.2(4) yes C46 . C47 . H471 . 109.7 no C46 . C47 . H472 . 109.1 no H471 . C47 . H472 . 109.5 no C46 . C47 . H473 . 109.6 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no C46 . C48 . H481 . 109.8 no C46 . C48 . H482 . 109.4 no H481 . C48 . H482 . 109.5 no C46 . C48 . H483 . 109.2 no H481 . C48 . H483 . 109.5 no H482 . C48 . H483 . 109.5 no C46 . C49 . H491 . 109.4 no C46 . C49 . H492 . 109.3 no H491 . C49 . H492 . 109.5 no C46 . C49 . H493 . 109.6 no H491 . C49 . H493 . 109.5 no H492 . C49 . H493 . 109.5 no C42 . C50 . C51 . 110.5(3) yes C42 . C50 . C52 . 109.6(3) yes C51 . C50 . C52 . 108.9(3) yes C42 . C50 . C53 . 112.1(3) yes C51 . C50 . C53 . 108.1(4) yes C52 . C50 . C53 . 107.5(4) yes C50 . C51 . H511 . 109.9 no C50 . C51 . H512 . 109.1 no H511 . C51 . H512 . 109.5 no C50 . C51 . H513 . 109.4 no H511 . C51 . H513 . 109.5 no H512 . C51 . H513 . 109.5 no C50 . C52 . H521 . 110.0 no C50 . C52 . H522 . 109.0 no H521 . C52 . H522 . 109.5 no C50 . C52 . H523 . 109.4 no H521 . C52 . H523 . 109.5 no H522 . C52 . H523 . 109.5 no C50 . C53 . H531 . 109.7 no C50 . C53 . H532 . 109.3 no H531 . C53 . H532 . 109.5 no C50 . C53 . H533 . 109.4 no H531 . C53 . H533 . 109.5 no H532 . C53 . H533 . 109.5 no O4 . C54 . C55 . 124.5(3) yes O4 . C54 . C59 . 117.3(3) yes C55 . C54 . C59 . 118.0(3) yes C54 . C55 . C56 . 117.5(3) yes C54 . C55 . C61 . 121.3(3) yes C56 . C55 . C61 . 121.1(3) yes C55 . C56 . C57 . 124.7(3) yes C55 . C56 . H561 . 117.7 no C57 . C56 . H561 . 117.6 no C56 . C57 . C58 . 116.5(3) yes C56 . C57 . C65 . 123.7(3) yes C58 . C57 . C65 . 119.6(3) yes C57 . C58 . C59 . 121.5(3) yes C57 . C58 . H581 . 119.2 no C59 . C58 . H581 . 119.3 no C54 . C59 . C58 . 121.3(3) yes C54 . C59 . C60 . 117.0(3) yes C58 . C59 . C60 . 121.2(3) yes N4 . C60 . C59 . 108.4(3) yes N4 . C60 . H601 . 109.2 no C59 . C60 . H601 . 109.7 no N4 . C60 . H602 . 110.1 no C59 . C60 . H602 . 110.0 no H601 . C60 . H602 . 109.5 no C55 . C61 . C62 . 109.1(3) yes C55 . C61 . C63 . 111.5(3) yes C62 . C61 . C63 . 109.4(3) yes C55 . C61 . C64 . 111.5(3) yes C62 . C61 . C64 . 107.4(3) yes C63 . C61 . C64 . 107.8(3) yes C61 . C62 . H621 . 109.6 no C61 . C62 . H622 . 109.2 no H621 . C62 . H622 . 109.5 no C61 . C62 . H623 . 109.6 no H621 . C62 . H623 . 109.5 no H622 . C62 . H623 . 109.5 no C61 . C63 . H631 . 109.7 no C61 . C63 . H632 . 109.4 no H631 . C63 . H632 . 109.5 no C61 . C63 . H633 . 109.3 no H631 . C63 . H633 . 109.5 no H632 . C63 . H633 . 109.5 no C61 . C64 . H641 . 109.4 no C61 . C64 . H642 . 109.5 no H641 . C64 . H642 . 109.5 no C61 . C64 . H643 . 109.5 no H641 . C64 . H643 . 109.5 no H642 . C64 . H643 . 109.5 no C57 . C65 . C66 . 112.6(3) yes C57 . C65 . C67 . 110.0(3) yes C66 . C65 . C67 . 107.7(3) yes C57 . C65 . C68 . 109.5(3) yes C66 . C65 . C68 . 108.4(3) yes C67 . C65 . C68 . 108.6(4) yes C65 . C66 . H661 . 109.7 no C65 . C66 . H662 . 109.1 no H661 . C66 . H662 . 109.5 no C65 . C66 . H663 . 109.6 no H661 . C66 . H663 . 109.5 no H662 . C66 . H663 . 109.5 no C65 . C67 . H671 . 109.6 no C65 . C67 . H672 . 109.4 no H671 . C67 . H672 . 109.5 no C65 . C67 . H673 . 109.4 no H671 . C67 . H673 . 109.5 no H672 . C67 . H673 . 109.5 no C65 . C68 . H681 . 110.2 no C65 . C68 . H682 . 109.3 no H681 . C68 . H682 . 109.5 no C65 . C68 . H683 . 108.9 no H681 . C68 . H683 . 109.5 no H682 . C68 . H683 . 109.5 no C102 . C101 . H1011 . 109.5 no C102 . C101 . H1012 . 110.1 no H1011 . C101 . H1012 . 109.5 no C102 . C101 . H1013 . 108.8 no H1011 . C101 . H1013 . 109.5 no H1012 . C101 . H1013 . 109.5 no C101 . C102 . C103 . 108.7(8) yes C101 . C102 . H1021 . 109.0 no C103 . C102 . H1021 . 109.2 no C101 . C102 . H1022 . 110.2 no C103 . C102 . H1022 . 110.2 no H1021 . C102 . H1022 . 109.5 no C102 . C103 . C104 . 107.7(8) yes C102 . C103 . H1031 . 110.3 no C104 . C103 . H1031 . 109.6 no C102 . C103 . H1032 . 109.3 no C104 . C103 . H1032 . 110.4 no H1031 . C103 . H1032 . 109.5 no C103 . C104 . C105 . 109.5(9) yes C103 . C104 . H1041 . 109.6 no C105 . C104 . H1041 . 110.3 no C103 . C104 . H1042 . 109.0 no C105 . C104 . H1042 . 109.0 no H1041 . C104 . H1042 . 109.5 no C104 . C105 . H1051 . 109.3 no C104 . C105 . H1052 . 108.9 no H1051 . C105 . H1052 . 109.5 no C104 . C105 . H1053 . 110.2 no H1051 . C105 . H1053 . 109.5 no H1052 . C105 . H1053 . 109.5 no _chemical_name_common "Y(O2NN')(HO2NN') . 0.25 (C5H12)"