#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060249.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4060249 _journal_name_full Organometallics _journal_year 2004 _chemical_formula_moiety 'C34 H28 N2 O6 P2 Pd' _chemical_formula_sum 'C34 H28 N2 O6 P2 Pd' _chemical_formula_weight 728.92 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 101.7260(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 9.3946(3) _cell_length_b 34.3472(9) _cell_length_c 19.4549(5) _cell_measurement_reflns_used 999 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25 _cell_measurement_theta_min 2 _cell_volume 6146.7(3) _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean n/a _diffrn_measurement_device_type 'Bruker CCD-1000 area detector' _diffrn_measurement_method '0.25 degree omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0289 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 12541 _diffrn_reflns_theta_max 26.36 _diffrn_reflns_theta_min 1.22 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_number n/a _exptl_absorpt_coefficient_mu 0.758 _exptl_absorpt_correction_T_max 0.8757 _exptl_absorpt_correction_T_min 0.7616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; multi-scan with SADABS (Bruker-AXS, 2003) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.575 _exptl_crystal_density_meas 0 _exptl_crystal_density_method none _exptl_crystal_description block _exptl_crystal_F_000 2960 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.18 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 811 _refine_ls_number_reflns 12541 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0322 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+6.3022P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.0728 _reflns_number_gt 11011 _reflns_number_total 12541 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M P2(1)/n _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4060249 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.89075(2) 0.827564(5) 0.760493(9) 0.02361(5) Uani 1 1 d . . . Pd2 Pd 0.96563(2) 1.017764(5) 0.249265(9) 0.02297(5) Uani 1 1 d . . . P1 P 1.02969(6) 0.786163(18) 0.83389(3) 0.02281(13) Uani 1 1 d . . . P2 P 0.89183(7) 0.786973(19) 0.67005(3) 0.02542(13) Uani 1 1 d . . . P1A P 1.09297(7) 0.977808(18) 0.32973(3) 0.02354(13) Uani 1 1 d . . . P2A P 0.95195(7) 0.972463(18) 0.16457(3) 0.02439(13) Uani 1 1 d . . . O1 O 1.17869(18) 0.79960(5) 0.86358(9) 0.0303(4) Uani 1 1 d . . . O2 O 1.02800(18) 0.74194(5) 0.80621(8) 0.0251(4) Uani 1 1 d . . . O3 O 0.94718(18) 0.78194(5) 0.89972(8) 0.0272(4) Uani 1 1 d . . . O4 O 0.8459(2) 0.80547(5) 0.60019(9) 0.0342(4) Uani 1 1 d . . . O5 O 1.04426(18) 0.76403(5) 0.67428(9) 0.0294(4) Uani 1 1 d . . . O6 O 0.79311(18) 0.74975(5) 0.67998(9) 0.0278(4) Uani 1 1 d . . . O1A O 1.24466(18) 0.98977(5) 0.35756(9) 0.0309(4) Uani 1 1 d . . . O2A O 1.08375(18) 0.93152(5) 0.31340(8) 0.0261(4) Uani 1 1 d . . . O3A O 1.01057(18) 0.98082(5) 0.39613(8) 0.0266(4) Uani 1 1 d . . . O4A O 0.8953(2) 0.98558(5) 0.09133(9) 0.0351(4) Uani 1 1 d . . . O5A O 1.10578(18) 0.94994(5) 0.16949(9) 0.0272(4) Uani 1 1 d . . . O6A O 0.85890(18) 0.93699(5) 0.18643(9) 0.0268(4) Uani 1 1 d . . . N1 N 0.8951(2) 0.87105(6) 0.84145(11) 0.0274(4) Uani 1 1 d . . . N2 N 0.7454(2) 0.87207(6) 0.70836(11) 0.0273(4) Uani 1 1 d . . . N1A N 0.9813(2) 1.06370(6) 0.32555(11) 0.0274(4) Uani 1 1 d . . . N2A N 0.8301(2) 1.06232(6) 0.19298(11) 0.0283(5) Uani 1 1 d . . . C1 C 0.9751(3) 0.87021(8) 0.90707(14) 0.0348(6) Uani 1 1 d . . . H1 H 1.0463 0.8504 0.9189 0.042 Uiso 1 1 calc R . . C2 C 0.9588(3) 0.89675(8) 0.95825(15) 0.0388(7) Uani 1 1 d . . . H2 H 1.0164 0.8948 1.0043 0.047 Uiso 1 1 calc R . . C3 C 0.8586(3) 0.92598(8) 0.94168(15) 0.0426(7) Uani 1 1 d . . . H3 H 0.8442 0.9444 0.9761 0.051 Uiso 1 1 calc R . . C4 C 0.7782(3) 0.92808(8) 0.87334(15) 0.0409(7) Uani 1 1 d . . . H4 H 0.7093 0.9484 0.8603 0.049 Uiso 1 1 calc R . . C5 C 0.7988(3) 0.90053(7) 0.82437(14) 0.0297(5) Uani 1 1 d . . . C6 C 0.7189(3) 0.90166(7) 0.75011(14) 0.0305(6) Uani 1 1 d . . . C7 C 0.6259(3) 0.93190(8) 0.72408(16) 0.0434(7) Uani 1 1 d . . . H7 H 0.6096 0.9524 0.7543 0.052 Uiso 1 1 calc R . . C8 C 0.5569(4) 0.93226(9) 0.65441(17) 0.0488(8) Uani 1 1 d . . . H8 H 0.4933 0.9529 0.6360 0.059 Uiso 1 1 calc R . . C9 C 0.5823(3) 0.90201(9) 0.61228(16) 0.0428(7) Uani 1 1 d . . . H9 H 0.5357 0.9014 0.5641 0.051 Uiso 1 1 calc R . . C10 C 0.6764(3) 0.87248(8) 0.64065(14) 0.0346(6) Uani 1 1 d . . . H10 H 0.6928 0.8516 0.6111 0.041 Uiso 1 1 calc R . . C11 C 1.1311(2) 0.71410(7) 0.83507(12) 0.0235(5) Uani 1 1 d . . . C12 C 1.1859(3) 0.69099(8) 0.78822(13) 0.0300(5) Uani 1 1 d . . . H12 H 1.1571 0.6952 0.7391 0.036 Uiso 1 1 calc R . . C13 C 1.2833(3) 0.66173(8) 0.81410(15) 0.0402(7) Uani 1 1 d . . . H13 H 1.3215 0.6456 0.7826 0.048 Uiso 1 1 calc R . . C14 C 1.3255(3) 0.65586(9) 0.88605(15) 0.0415(7) Uani 1 1 d . . . H14 H 1.3926 0.6358 0.9036 0.050 Uiso 1 1 calc R . . C15 C 1.2698(3) 0.67922(8) 0.93211(14) 0.0336(6) Uani 1 1 d . . . H15 H 1.2991 0.6752 0.9813 0.040 Uiso 1 1 calc R . . C16 C 1.1716(3) 0.70842(7) 0.90698(12) 0.0270(5) Uani 1 1 d . . . H16 H 1.1325 0.7244 0.9385 0.032 Uiso 1 1 calc R . . C17 C 0.7980(3) 0.77416(8) 0.89029(13) 0.0315(6) Uani 1 1 d . . . C18 C 0.7333(4) 0.74409(12) 0.85038(17) 0.0610(10) Uani 1 1 d . . . H18 H 0.7878 0.7278 0.8259 0.073 Uiso 1 1 calc R . . C19 C 0.5851(4) 0.73769(17) 0.8461(2) 0.0922(17) Uani 1 1 d . . . H19 H 0.5380 0.7173 0.8172 0.111 Uiso 1 1 calc R . . C20 C 0.5076(4) 0.75991(18) 0.8823(2) 0.0890(18) Uani 1 1 d . . . H20 H 0.4070 0.7550 0.8793 0.107 Uiso 1 1 calc R . . C21 C 0.5748(5) 0.78960(13) 0.9232(3) 0.0882(17) Uani 1 1 d . . . H21 H 0.5208 0.8050 0.9495 0.106 Uiso 1 1 calc R . . C22 C 0.7206(4) 0.79744(10) 0.9268(2) 0.0643(11) Uani 1 1 d . . . H22 H 0.7664 0.8186 0.9542 0.077 Uiso 1 1 calc R . . C23 C 1.1629(3) 0.77469(7) 0.64649(13) 0.0266(5) Uani 1 1 d . . . C24 C 1.1526(3) 0.77778(7) 0.57461(14) 0.0317(6) Uani 1 1 d . . . H24 H 1.0614 0.7752 0.5432 0.038 Uiso 1 1 calc R . . C25 C 1.2788(4) 0.78466(8) 0.54949(16) 0.0420(7) Uani 1 1 d . . . H25 H 1.2739 0.7868 0.5004 0.050 Uiso 1 1 calc R . . C26 C 1.4108(4) 0.78845(9) 0.59533(18) 0.0489(8) Uani 1 1 d . . . H26 H 1.4964 0.7931 0.5776 0.059 Uiso 1 1 calc R . . C27 C 1.4194(3) 0.78556(9) 0.66681(17) 0.0452(7) Uani 1 1 d . . . H27 H 1.5107 0.7881 0.6981 0.054 Uiso 1 1 calc R . . C28 C 1.2950(3) 0.77891(8) 0.69286(14) 0.0333(6) Uani 1 1 d . . . H28 H 1.3001 0.7773 0.7420 0.040 Uiso 1 1 calc R . . C29 C 0.7967(3) 0.71526(7) 0.64132(13) 0.0277(5) Uani 1 1 d . . . C30 C 0.7701(3) 0.71536(8) 0.56891(14) 0.0357(6) Uani 1 1 d . . . H30 H 0.7513 0.7391 0.5437 0.043 Uiso 1 1 calc R . . C31 C 0.7713(3) 0.68044(9) 0.53353(14) 0.0401(7) Uani 1 1 d . . . H31 H 0.7551 0.6802 0.4837 0.048 Uiso 1 1 calc R . . C32 C 0.7960(3) 0.64574(9) 0.57041(15) 0.0413(7) Uani 1 1 d . . . H32 H 0.7937 0.6217 0.5459 0.050 Uiso 1 1 calc R . . C33 C 0.8239(3) 0.64617(8) 0.64301(15) 0.0400(7) Uani 1 1 d . . . H33 H 0.8431 0.6225 0.6684 0.048 Uiso 1 1 calc R . . C34 C 0.8240(3) 0.68111(8) 0.67902(14) 0.0335(6) Uani 1 1 d . . . H34 H 0.8426 0.6815 0.7289 0.040 Uiso 1 1 calc R . . C1A C 1.0703(3) 1.06506(7) 0.38896(14) 0.0318(6) Uani 1 1 d . . . H1A H 1.1409 1.0451 0.4013 0.038 Uiso 1 1 calc R . . C2A C 1.0635(3) 1.09433(8) 0.43713(15) 0.0353(6) Uani 1 1 d . . . H2A H 1.1276 1.0942 0.4817 0.042 Uiso 1 1 calc R . . C3A C 0.9630(3) 1.12348(8) 0.41955(15) 0.0375(6) Uani 1 1 d . . . H3A H 0.9554 1.1437 0.4519 0.045 Uiso 1 1 calc R . . C4A C 0.8729(3) 1.12289(8) 0.35384(16) 0.0375(6) Uani 1 1 d . . . H4A H 0.8028 1.1429 0.3406 0.045 Uiso 1 1 calc R . . C5A C 0.8848(3) 1.09302(7) 0.30709(14) 0.0304(6) Uani 1 1 d . . . C6A C 0.7990(3) 1.09180(7) 0.23406(14) 0.0319(6) Uani 1 1 d . . . C7A C 0.6960(4) 1.11985(9) 0.20808(17) 0.0473(8) Uani 1 1 d . . . H7A H 0.6760 1.1404 0.2374 0.057 Uiso 1 1 calc R . . C8A C 0.6225(4) 1.11751(9) 0.13884(18) 0.0561(9) Uani 1 1 d . . . H8A H 0.5503 1.1362 0.1204 0.067 Uiso 1 1 calc R . . C9A C 0.6550(4) 1.08797(9) 0.09707(16) 0.0467(8) Uani 1 1 d . . . H9A H 0.6062 1.0860 0.0494 0.056 Uiso 1 1 calc R . . C10A C 0.7598(3) 1.06116(8) 0.12575(14) 0.0356(6) Uani 1 1 d . . . H10A H 0.7833 1.0410 0.0965 0.043 Uiso 1 1 calc R . . C11A C 1.1852(3) 0.90704(7) 0.35565(12) 0.0247(5) Uani 1 1 d . . . C12A C 1.2855(3) 0.88822(7) 0.32448(14) 0.0310(6) Uani 1 1 d . . . H12A H 1.2855 0.8921 0.2761 0.037 Uiso 1 1 calc R . . C13A C 1.3862(3) 0.86366(8) 0.36463(14) 0.0342(6) Uani 1 1 d . . . H13A H 1.4560 0.8508 0.3436 0.041 Uiso 1 1 calc R . . C14A C 1.3865(3) 0.85770(8) 0.43440(15) 0.0362(6) Uani 1 1 d . . . H14A H 1.4556 0.8407 0.4615 0.043 Uiso 1 1 calc R . . C15A C 1.2851(3) 0.87667(8) 0.46497(14) 0.0372(6) Uani 1 1 d . . . H15A H 1.2853 0.8726 0.5133 0.045 Uiso 1 1 calc R . . C16A C 1.1841(3) 0.90140(8) 0.42638(13) 0.0307(6) Uani 1 1 d . . . H16A H 1.1148 0.9144 0.4477 0.037 Uiso 1 1 calc R . . C17A C 0.8642(3) 0.97418(7) 0.39556(13) 0.0268(5) Uani 1 1 d . . . C18A C 0.7792(3) 0.94877(8) 0.34988(14) 0.0331(6) Uani 1 1 d . . . H18A H 0.8172 0.9361 0.3141 0.040 Uiso 1 1 calc R . . C19A C 0.6373(3) 0.94197(9) 0.35698(15) 0.0412(7) Uani 1 1 d . . . H19A H 0.5779 0.9246 0.3256 0.049 Uiso 1 1 calc R . . C20A C 0.5810(3) 0.96014(10) 0.40893(16) 0.0445(7) Uani 1 1 d . . . H20A H 0.4839 0.9551 0.4135 0.053 Uiso 1 1 calc R . . C21A C 0.6671(3) 0.98573(9) 0.45437(16) 0.0441(7) Uani 1 1 d . . . H21A H 0.6293 0.9982 0.4904 0.053 Uiso 1 1 calc R . . C22A C 0.8085(3) 0.99308(8) 0.44735(14) 0.0361(6) Uani 1 1 d . . . H22A H 0.8671 1.0110 0.4779 0.043 Uiso 1 1 calc R . . C23A C 1.2272(3) 0.96444(7) 0.14723(13) 0.0261(5) Uani 1 1 d . . . C24A C 1.3547(3) 0.96760(7) 0.19753(13) 0.0288(5) Uani 1 1 d . . . H24A H 1.3546 0.9627 0.2456 0.035 Uiso 1 1 calc R . . C25A C 1.4824(3) 0.97792(8) 0.17675(15) 0.0362(6) Uani 1 1 d . . . H25A H 1.5707 0.9796 0.2106 0.043 Uiso 1 1 calc R . . C26A C 1.4814(3) 0.98586(8) 0.10667(16) 0.0405(7) Uani 1 1 d . . . H26A H 1.5690 0.9927 0.0924 0.049 Uiso 1 1 calc R . . C27A C 1.3522(3) 0.98377(8) 0.05761(15) 0.0399(7) Uani 1 1 d . . . H27A H 1.3512 0.9899 0.0099 0.048 Uiso 1 1 calc R . . C28A C 1.2240(3) 0.97275(8) 0.07735(13) 0.0314(6) Uani 1 1 d . . . H28A H 1.1357 0.9710 0.0435 0.038 Uiso 1 1 calc R . . C29A C 0.8417(3) 0.90000(7) 0.15476(13) 0.0272(5) Uani 1 1 d . . . C30A C 0.7059(3) 0.88943(10) 0.1204(2) 0.0583(10) Uani 1 1 d . . . H30A H 0.6281 0.9076 0.1136 0.070 Uiso 1 1 calc R . . C31A C 0.6836(4) 0.85158(11) 0.0954(3) 0.0848(15) Uani 1 1 d . . . H31A H 0.5895 0.8438 0.0713 0.102 Uiso 1 1 calc R . . C32A C 0.7954(4) 0.82529(9) 0.1050(2) 0.0593(10) Uani 1 1 d . . . H32A H 0.7789 0.7994 0.0879 0.071 Uiso 1 1 calc R . . C33A C 0.9296(3) 0.83637(8) 0.13912(18) 0.0456(7) Uani 1 1 d . . . H33A H 1.0077 0.8183 0.1450 0.055 Uiso 1 1 calc R . . C34A C 0.9539(3) 0.87368(8) 0.16538(15) 0.0374(6) Uani 1 1 d . . . H34A H 1.0475 0.8810 0.1906 0.045 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.02344(9) 0.02049(9) 0.02579(10) 0.00081(7) 0.00240(7) 0.00030(7) Pd2 0.02481(10) 0.01822(9) 0.02557(10) -0.00118(7) 0.00439(7) 0.00115(7) P1 0.0213(3) 0.0218(3) 0.0247(3) -0.0006(2) 0.0031(2) 0.0006(2) P2 0.0270(3) 0.0252(3) 0.0234(3) 0.0022(2) 0.0034(2) -0.0005(3) P1A 0.0233(3) 0.0211(3) 0.0256(3) -0.0020(2) 0.0034(2) 0.0011(2) P2A 0.0256(3) 0.0237(3) 0.0240(3) -0.0016(2) 0.0053(2) 0.0011(2) O1 0.0232(9) 0.0295(10) 0.0366(10) -0.0021(8) 0.0019(7) -0.0021(7) O2 0.0271(9) 0.0217(9) 0.0244(8) -0.0025(7) 0.0001(7) 0.0022(7) O3 0.0243(9) 0.0318(9) 0.0249(9) -0.0009(7) 0.0039(7) 0.0017(7) O4 0.0430(11) 0.0333(10) 0.0248(9) 0.0046(8) 0.0035(8) 0.0043(8) O5 0.0294(9) 0.0297(9) 0.0312(9) 0.0055(7) 0.0110(7) 0.0023(7) O6 0.0283(9) 0.0270(9) 0.0281(9) -0.0017(7) 0.0053(7) -0.0040(7) O1A 0.0245(9) 0.0274(9) 0.0400(10) -0.0018(8) 0.0047(8) 0.0001(7) O2A 0.0290(9) 0.0212(8) 0.0263(9) -0.0029(7) 0.0011(7) 0.0027(7) O3A 0.0245(9) 0.0297(9) 0.0251(8) -0.0049(7) 0.0037(7) 0.0001(7) O4A 0.0435(11) 0.0358(10) 0.0252(9) -0.0009(8) 0.0049(8) 0.0081(8) O5A 0.0254(9) 0.0251(9) 0.0334(9) 0.0018(7) 0.0115(7) 0.0009(7) O6A 0.0255(9) 0.0267(9) 0.0295(9) -0.0074(7) 0.0088(7) -0.0020(7) N1 0.0260(11) 0.0220(10) 0.0323(11) -0.0013(9) 0.0018(9) -0.0004(8) N2 0.0263(11) 0.0226(10) 0.0313(11) 0.0025(9) 0.0018(9) -0.0023(8) N1A 0.0280(11) 0.0200(10) 0.0349(11) -0.0031(9) 0.0080(9) -0.0017(8) N2A 0.0295(11) 0.0206(10) 0.0350(12) 0.0036(9) 0.0070(9) -0.0007(9) C1 0.0354(15) 0.0251(13) 0.0394(15) -0.0029(11) -0.0034(12) 0.0027(11) C2 0.0471(17) 0.0302(15) 0.0344(15) -0.0048(12) -0.0024(13) -0.0002(12) C3 0.0526(18) 0.0335(15) 0.0400(16) -0.0093(13) 0.0052(14) 0.0053(13) C4 0.0449(17) 0.0316(15) 0.0442(16) -0.0044(13) 0.0041(13) 0.0102(13) C5 0.0291(13) 0.0217(12) 0.0368(14) 0.0002(11) 0.0038(11) 0.0002(10) C6 0.0305(13) 0.0239(13) 0.0355(14) 0.0032(11) 0.0025(11) -0.0001(10) C7 0.0502(18) 0.0268(14) 0.0484(17) -0.0011(13) -0.0014(14) 0.0109(13) C8 0.0489(19) 0.0357(17) 0.0541(19) 0.0077(14) -0.0074(15) 0.0133(14) C9 0.0414(17) 0.0414(17) 0.0391(16) 0.0049(13) -0.0069(13) 0.0034(13) C10 0.0369(15) 0.0296(14) 0.0338(14) 0.0012(11) -0.0010(11) 0.0003(11) C11 0.0220(11) 0.0207(12) 0.0268(12) 0.0002(9) 0.0028(9) -0.0008(9) C12 0.0356(14) 0.0313(14) 0.0235(12) 0.0010(10) 0.0071(10) 0.0022(11) C13 0.0469(17) 0.0363(16) 0.0389(16) -0.0042(12) 0.0126(13) 0.0110(13) C14 0.0450(17) 0.0351(16) 0.0410(16) 0.0042(13) 0.0010(13) 0.0147(13) C15 0.0385(15) 0.0335(14) 0.0256(13) 0.0026(11) -0.0011(11) 0.0030(12) C16 0.0314(13) 0.0255(13) 0.0240(12) -0.0020(10) 0.0052(10) -0.0012(10) C17 0.0260(13) 0.0404(15) 0.0291(13) 0.0146(11) 0.0079(11) 0.0056(11) C18 0.0392(18) 0.100(3) 0.0463(19) -0.0222(19) 0.0158(15) -0.0273(19) C19 0.050(2) 0.177(5) 0.049(2) -0.010(3) 0.0091(19) -0.057(3) C20 0.0267(18) 0.166(5) 0.074(3) 0.067(3) 0.0112(19) 0.005(3) C21 0.061(3) 0.074(3) 0.150(5) 0.068(3) 0.068(3) 0.042(2) C22 0.061(2) 0.0377(18) 0.111(3) 0.0222(19) 0.056(2) 0.0138(16) C23 0.0324(13) 0.0157(11) 0.0341(13) 0.0006(10) 0.0127(11) 0.0008(10) C24 0.0447(16) 0.0212(12) 0.0308(13) -0.0020(10) 0.0117(12) 0.0011(11) C25 0.064(2) 0.0283(14) 0.0416(16) 0.0049(12) 0.0302(15) 0.0038(14) C26 0.0464(18) 0.0392(17) 0.070(2) 0.0087(16) 0.0335(17) -0.0006(14) C27 0.0334(15) 0.0416(17) 0.061(2) 0.0091(15) 0.0100(14) -0.0018(13) C28 0.0350(14) 0.0292(14) 0.0355(14) 0.0028(11) 0.0066(11) 0.0003(11) C29 0.0249(12) 0.0288(13) 0.0280(13) -0.0022(10) 0.0017(10) -0.0061(10) C30 0.0386(15) 0.0374(15) 0.0275(13) 0.0029(11) -0.0015(11) -0.0071(12) C31 0.0384(16) 0.0537(19) 0.0259(13) -0.0086(13) 0.0014(12) -0.0102(13) C32 0.0439(17) 0.0374(16) 0.0440(17) -0.0151(13) 0.0128(13) -0.0103(13) C33 0.0505(18) 0.0295(15) 0.0420(16) 0.0000(12) 0.0138(14) -0.0059(13) C34 0.0415(15) 0.0309(14) 0.0279(13) 0.0024(11) 0.0063(11) -0.0038(12) C1A 0.0337(14) 0.0253(13) 0.0359(14) -0.0060(11) 0.0059(11) -0.0035(11) C2A 0.0410(16) 0.0280(14) 0.0372(15) -0.0080(11) 0.0090(12) -0.0084(12) C3A 0.0440(16) 0.0259(14) 0.0465(17) -0.0114(12) 0.0186(13) -0.0068(12) C4A 0.0407(16) 0.0225(13) 0.0520(18) -0.0027(12) 0.0157(13) 0.0037(11) C5A 0.0331(14) 0.0198(12) 0.0403(15) -0.0003(11) 0.0120(12) -0.0006(10) C6A 0.0353(15) 0.0210(12) 0.0404(15) 0.0032(11) 0.0104(12) 0.0009(11) C7A 0.058(2) 0.0283(15) 0.0531(19) 0.0027(13) 0.0045(15) 0.0134(14) C8A 0.064(2) 0.0372(18) 0.062(2) 0.0130(16) 0.0005(17) 0.0212(16) C9A 0.056(2) 0.0383(17) 0.0411(17) 0.0132(14) -0.0023(14) 0.0078(14) C10A 0.0412(16) 0.0276(14) 0.0372(15) 0.0052(11) 0.0062(12) 0.0003(12) C11A 0.0245(12) 0.0210(12) 0.0277(12) 0.0005(10) 0.0031(10) -0.0010(9) C12A 0.0369(14) 0.0293(13) 0.0280(13) -0.0010(11) 0.0096(11) 0.0040(11) C13A 0.0334(14) 0.0305(14) 0.0406(15) -0.0001(12) 0.0116(12) 0.0076(11) C14A 0.0333(14) 0.0325(15) 0.0414(15) 0.0093(12) 0.0041(12) 0.0086(12) C15A 0.0386(15) 0.0432(16) 0.0309(14) 0.0071(12) 0.0092(12) 0.0012(13) C16A 0.0276(13) 0.0311(14) 0.0350(14) 0.0009(11) 0.0104(11) 0.0030(11) C17A 0.0253(12) 0.0291(13) 0.0259(12) 0.0040(10) 0.0046(10) 0.0050(10) C18A 0.0332(14) 0.0362(15) 0.0304(14) -0.0039(11) 0.0073(11) -0.0052(12) C19A 0.0306(15) 0.0513(18) 0.0401(16) -0.0025(14) 0.0035(12) -0.0080(13) C20A 0.0249(14) 0.064(2) 0.0454(17) 0.0095(15) 0.0082(12) 0.0047(13) C21A 0.0306(15) 0.059(2) 0.0442(17) -0.0026(15) 0.0119(13) 0.0162(14) C22A 0.0339(15) 0.0410(16) 0.0326(14) -0.0065(12) 0.0046(11) 0.0083(12) C23A 0.0300(13) 0.0186(12) 0.0327(13) -0.0024(10) 0.0136(11) -0.0005(10) C24A 0.0325(13) 0.0260(13) 0.0298(13) 0.0006(10) 0.0104(11) 0.0012(11) C25A 0.0295(14) 0.0364(15) 0.0431(16) 0.0023(12) 0.0081(12) -0.0026(12) C26A 0.0378(16) 0.0426(17) 0.0469(17) 0.0000(13) 0.0218(13) -0.0066(13) C27A 0.0515(18) 0.0415(16) 0.0317(14) -0.0033(12) 0.0201(13) -0.0076(14) C28A 0.0365(14) 0.0305(14) 0.0279(13) -0.0065(11) 0.0085(11) -0.0040(11) C29A 0.0281(13) 0.0233(12) 0.0317(13) -0.0031(10) 0.0096(10) -0.0041(10) C30A 0.0278(15) 0.0424(18) 0.099(3) -0.0311(19) -0.0005(16) 0.0016(13) C31A 0.0343(19) 0.055(2) 0.156(4) -0.053(3) -0.002(2) -0.0095(16) C32A 0.054(2) 0.0305(16) 0.097(3) -0.0235(18) 0.023(2) -0.0121(15) C33A 0.0444(18) 0.0290(15) 0.065(2) -0.0046(14) 0.0155(15) 0.0031(13) C34A 0.0324(14) 0.0309(14) 0.0469(16) -0.0033(12) 0.0035(12) -0.0007(11) _journal_paper_doi 10.1021/om0342309