#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060262.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_4060262 _journal_name_full 'Organometallics' _journal_year 2004 _chemical_formula_sum 'C48 H76 B20 K N2 P2 Y' _chemical_formula_weight 1087.26 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P2(1)2(1)2(1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.6104(13) _cell_length_b 20.1360(19) _cell_length_c 21.660(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5936.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 1.142 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.6884 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32454 _diffrn_reflns_av_R_equivalents 0.1001 _diffrn_reflns_av_sigmaI/netI 0.1220 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10437 _reflns_number_gt 5683 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.000(4) _refine_ls_number_reflns 10437 _refine_ls_number_parameters 646 _refine_ls_number_restraints 41 _refine_ls_R_factor_all 0.1256 _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.1417 _refine_ls_wR_factor_gt 0.1208 _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.977 _refine_ls_shift/su_mean 0.027 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 Y1 Y -0.75081(3) 0.238667(13) -0.642355(14) 0.03905(7) Uani 1 1 d . . . P2 P -0.92653(6) 0.39193(4) -0.64487(4) 0.0404(2) Uani 1 1 d . . . P1 P -0.57156(6) 0.08898(4) -0.65366(5) 0.0454(3) Uani 1 1 d . . . K1 K -0.44276(16) 0.16095(10) -0.97518(8) 0.3122(8) Uani 1 1 d . . . C11 C -0.6922(2) 0.11478(15) -0.62805(15) 0.0418(11) Uani 1 1 d . . . C31 C -0.8044(2) 0.36382(16) -0.62405(14) 0.0392(10) Uani 1 1 d . . . C32 C -0.7104(2) 0.36347(15) -0.65388(16) 0.0459(11) Uani 1 1 d . . . H32A H -0.6964 0.3854 -0.6933 0.055 Uiso 1 1 calc R . . C12 C -0.7900(2) 0.11385(15) -0.65445(16) 0.0432(11) Uani 1 1 d . . . H12A H -0.8069 0.0925 -0.6937 0.052 Uiso 1 1 calc R . . C26 C -0.9839(2) 0.51937(16) -0.64981(18) 0.0595(12) Uani 1 1 d . . . H26A H -0.9598 0.5621 -0.6653 0.071 Uiso 1 1 calc R . . C25 C -0.7596(3) 0.53157(17) -0.67525(19) 0.0844(15) Uani 1 1 d . . . H25A H -0.7395 0.5057 -0.6402 0.127 Uiso 1 1 calc R . . H25B H -0.7894 0.5721 -0.6613 0.127 Uiso 1 1 calc R . . H25C H -0.7034 0.5417 -0.7003 0.127 Uiso 1 1 calc R . . C39 C -0.6839(2) 0.32970(17) -0.55353(16) 0.0498(12) Uani 1 1 d . . . C18 C -0.7049(2) 0.13277(16) -0.56598(16) 0.0451(11) Uani 1 1 d . . . C19 C -0.8088(2) 0.14502(18) -0.55273(17) 0.0537(12) Uani 1 1 d . . . C8 C -0.7389(3) -0.05042(17) -0.6813(2) 0.0972(17) Uani 1 1 d . . . H8A H -0.7586 -0.0237 -0.6468 0.146 Uiso 1 1 calc R . . H8B H -0.7095 -0.0908 -0.6666 0.146 Uiso 1 1 calc R . . H8C H -0.7953 -0.0609 -0.7060 0.146 Uiso 1 1 calc R . . C38 C -0.7869(2) 0.34404(17) -0.56118(15) 0.0441(11) Uani 1 1 d . . . C3 C -0.5135(2) -0.03841(17) -0.65932(17) 0.0591(13) Uani 1 1 d . . . H3A H -0.5366 -0.0817 -0.6741 0.071 Uiso 1 1 calc R . . C2 C -0.6158(2) 0.22100(15) -0.72254(16) 0.0460(11) Uani 1 1 d . . . C21 C -0.9559(2) 0.33345(14) -0.71019(15) 0.0389(10) Uani 1 1 d . . . C17 C -0.6381(3) 0.13587(18) -0.51522(16) 0.0588(13) Uani 1 1 d . . . H17A H -0.5710 0.1304 -0.5215 0.071 Uiso 1 1 calc R . . C23 C -0.8326(3) 0.49280(17) -0.71261(17) 0.0581(13) Uani 1 1 d . . . H23A H -0.7977 0.4533 -0.7273 0.070 Uiso 1 1 calc R . . C22 C -0.8926(2) 0.25952(15) -0.71559(15) 0.0440(10) Uani 1 1 d . . . C35 C -0.7084(3) 0.3167(2) -0.44484(19) 0.0859(17) Uani 1 1 d . . . H35A H -0.6836 0.3092 -0.4054 0.103 Uiso 1 1 calc R . . C14 C -0.8385(3) 0.1596(2) -0.49238(18) 0.0760(15) Uani 1 1 d . . . H14A H -0.9043 0.1692 -0.4848 0.091 Uiso 1 1 calc R . . C34 C -0.6488(3) 0.3151(2) -0.49407(18) 0.0764(16) Uani 1 1 d . . . H34A H -0.5829 0.3042 -0.4888 0.092 Uiso 1 1 calc R . . C37 C -0.8477(3) 0.3421(2) -0.50855(17) 0.0744(16) Uani 1 1 d . . . H37A H -0.9149 0.3494 -0.5125 0.089 Uiso 1 1 calc R . . C36 C -0.8097(3) 0.3299(2) -0.4536(2) 0.0873(18) Uani 1 1 d . . . H36A H -0.8510 0.3300 -0.4194 0.105 Uiso 1 1 calc R . . C33 C -0.6381(2) 0.34154(17) -0.61238(15) 0.0484(11) Uani 1 1 d . . . H33A H -0.5671 0.3442 -0.6194 0.058 Uiso 1 1 calc R . . C28 C -0.9781(3) 0.5232(2) -0.58003(19) 0.0972(18) Uani 1 1 d . . . H28A H -0.9109 0.5289 -0.5677 0.146 Uiso 1 1 calc R . . H28B H -1.0034 0.4828 -0.5625 0.146 Uiso 1 1 calc R . . H28C H -1.0164 0.5601 -0.5657 0.146 Uiso 1 1 calc R . . C24 C -0.8652(3) 0.53047(19) -0.77057(19) 0.0836(16) Uani 1 1 d . . . H24A H -0.9110 0.5038 -0.7934 0.125 Uiso 1 1 calc R . . H24B H -0.8089 0.5398 -0.7959 0.125 Uiso 1 1 calc R . . H24C H -0.8960 0.5714 -0.7588 0.125 Uiso 1 1 calc R . . C27 C -1.0865(3) 0.5115(2) -0.6749(2) 0.0928(18) Uani 1 1 d . . . H27A H -1.0842 0.5105 -0.7192 0.139 Uiso 1 1 calc R . . H27B H -1.1262 0.5483 -0.6617 0.139 Uiso 1 1 calc R . . H27C H -1.1144 0.4709 -0.6599 0.139 Uiso 1 1 calc R . . C16 C -0.6741(3) 0.1469(2) -0.45738(19) 0.0767(16) Uani 1 1 d . . . H16A H -0.6305 0.1457 -0.4243 0.092 Uiso 1 1 calc R . . C6 C -0.6647(3) -0.01239(18) -0.72006(18) 0.0629(13) Uani 1 1 d . . . H6A H -0.6994 0.0268 -0.7357 0.076 Uiso 1 1 calc R . . C4 C -0.5131(3) -0.0411(2) -0.5886(2) 0.111(2) Uani 1 1 d . . . H4A H -0.5789 -0.0475 -0.5739 0.167 Uiso 1 1 calc R . . H4B H -0.4874 -0.0002 -0.5726 0.167 Uiso 1 1 calc R . . H4C H -0.4725 -0.0774 -0.5752 0.167 Uiso 1 1 calc R . . C7 C -0.6341(3) -0.0527(2) -0.7774(2) 0.1003(19) Uani 1 1 d . . . H7A H -0.5893 -0.0271 -0.8019 0.150 Uiso 1 1 calc R . . H7B H -0.6914 -0.0632 -0.8014 0.150 Uiso 1 1 calc R . . H7C H -0.6027 -0.0931 -0.7645 0.150 Uiso 1 1 calc R . . C5 C -0.4095(3) -0.0299(2) -0.6822(2) 0.0948(18) Uani 1 1 d . . . H5A H -0.4094 -0.0283 -0.7265 0.142 Uiso 1 1 calc R . . H5B H -0.3702 -0.0666 -0.6685 0.142 Uiso 1 1 calc R . . H5C H -0.3828 0.0107 -0.6661 0.142 Uiso 1 1 calc R . . C15 C -0.7746(3) 0.1602(2) -0.44496(19) 0.0833(17) Uani 1 1 d . . . H15A H -0.7959 0.1690 -0.4050 0.100 Uiso 1 1 calc R . . C13 C -0.8591(2) 0.13375(16) -0.60999(16) 0.0505(12) Uani 1 1 d . . . H13A H -0.9306 0.1305 -0.6147 0.061 Uiso 1 1 calc R . . C1 C -0.5498(2) 0.14782(16) -0.71990(16) 0.0456(11) Uani 1 1 d . . . N2 N -0.91706(19) 0.46800(12) -0.67532(13) 0.0454(9) Uani 1 1 d . . . N1 N -0.5812(2) 0.01265(13) -0.68467(14) 0.0511(9) Uani 1 1 d . . . B30 B -1.0958(3) 0.2365(2) -0.7369(2) 0.0626(15) Uani 1 1 d . . . H30 H -1.1630 0.2097 -0.7238 0.075 Uiso 1 1 calc R . . B8 B -0.5578(4) 0.1863(2) -0.8418(2) 0.0833(18) Uani 1 1 d . . . H8 H -0.5799 0.1754 -0.8896 0.100 Uiso 1 1 calc R . . B23 B -0.8863(3) 0.31973(19) -0.77136(19) 0.0530(14) Uani 1 1 d . . . H23 H -0.8177 0.3470 -0.7804 0.064 Uiso 1 1 calc R . . B5 B -0.4298(3) 0.1600(2) -0.7390(2) 0.0647(16) Uani 1 1 d . . . H5 H -0.3683 0.1322 -0.7185 0.078 Uiso 1 1 calc R . . B28 B -0.9719(4) 0.2947(2) -0.8292(2) 0.0690(17) Uani 1 1 d . . . H28 H -0.9588 0.3056 -0.8783 0.083 Uiso 1 1 calc R . . B32 B -1.0313(3) 0.2201(2) -0.8060(2) 0.0679(16) Uani 1 1 d . . . H32 H -1.0577 0.1825 -0.8389 0.081 Uiso 1 1 calc R . . B4 B -0.5153(3) 0.1228(2) -0.7915(2) 0.0685(16) Uani 1 1 d . . . H4 H -0.5095 0.0706 -0.8061 0.082 Uiso 1 1 calc R . . B6 B -0.4947(3) 0.2195(2) -0.6976(2) 0.0550(15) Uani 1 1 d . . . H6 H -0.4758 0.2306 -0.6493 0.066 Uiso 1 1 calc R . . B9 B -0.4324(4) 0.1838(2) -0.8175(2) 0.0936(18) Uani 1 1 d . . . H9 H -0.3722 0.1712 -0.8494 0.112 Uiso 1 1 calc R . . B11 B -0.5355(3) 0.2810(2) -0.7465(2) 0.0558(15) Uani 1 1 d . . . H11 H -0.5424 0.3328 -0.7310 0.067 Uiso 1 1 calc R . . B26 B -1.0065(3) 0.2623(2) -0.6830(2) 0.0479(13) Uani 1 1 d . . . H26 H -1.0157 0.2524 -0.6334 0.058 Uiso 1 1 calc R . . B25 B -1.0790(3) 0.3217(2) -0.7210(2) 0.0524(14) Uani 1 1 d . . . H25 H -1.1366 0.3504 -0.6975 0.063 Uiso 1 1 calc R . . B31 B -0.9774(3) 0.1999(2) -0.7348(2) 0.0614(15) Uani 1 1 d . . . H31 H -0.9681 0.1477 -0.7208 0.074 Uiso 1 1 calc R . . B24 B -1.0033(3) 0.3580(2) -0.77776(19) 0.0594(15) Uani 1 1 d . . . H24 H -1.0114 0.4100 -0.7923 0.071 Uiso 1 1 calc R . . B29 B -1.0915(4) 0.2956(2) -0.7972(2) 0.0783(17) Uani 1 1 d . . . H29 H -1.1572 0.3072 -0.8247 0.094 Uiso 1 1 calc R . . B12 B -0.4970(3) 0.2602(3) -0.8228(2) 0.0810(18) Uani 1 1 d . . . H12 H -0.4782 0.2978 -0.8577 0.097 Uiso 1 1 calc R . . B3 B -0.6308(4) 0.1617(2) -0.7784(2) 0.0615(16) Uani 1 1 d . . . H3 H -0.7003 0.1343 -0.7834 0.074 Uiso 1 1 calc R . . B7 B -0.6198(4) 0.2468(2) -0.7992(2) 0.0636(16) Uani 1 1 d . . . H7 H -0.6808 0.2757 -0.8188 0.076 Uiso 1 1 calc R . . B27 B -0.9022(3) 0.2353(2) -0.7915(2) 0.0560(14) Uani 1 1 d . . . H27 H -0.8443 0.2073 -0.8155 0.067 Uiso 1 1 calc R . . B10 B -0.4175(3) 0.2435(2) -0.7584(2) 0.0676(16) Uani 1 1 d . . . H10 H -0.3479 0.2703 -0.7516 0.081 Uiso 1 1 calc R . . C41 C -0.5625(2) 0.02518(15) -0.99197(13) 0.273(3) Uani 1 1 d GDU . . C42 C -0.5393(3) 0.0452(2) -1.05163(13) 0.249(3) Uani 1 1 d GDU . . C43 C -0.4436(3) 0.0389(3) -1.07326(17) 0.276(3) Uani 1 1 d GDU . . C44 C -0.3711(3) 0.0126(3) -1.0352(2) 0.251(3) Uani 1 1 d GDU . . C45 C -0.3944(3) -0.0074(2) -0.9756(2) 0.324(3) Uani 1 1 d GDU . . C46 C -0.4901(3) -0.0011(2) -0.95394(15) 0.302(3) Uani 1 1 d GDU . . C47 C -0.6694(4) 0.0289(4) -0.9705(3) 0.509(5) Uani 1 1 d DU . . H47A H -0.7046 -0.0092 -0.9854 0.763 Uiso 1 1 calc R . . H47B H -0.6991 0.0686 -0.9864 0.763 Uiso 1 1 calc R . . H47C H -0.6715 0.0296 -0.9262 0.763 Uiso 1 1 calc R . . C51 C -0.29881(17) 0.27724(14) -1.01059(17) 0.169(2) Uani 1 1 d GDU . . C52 C -0.2654(3) 0.23426(19) -1.05622(18) 0.158(2) Uani 1 1 d GDU . . C53 C -0.2021(3) 0.18261(19) -1.0410(3) 0.257(4) Uani 1 1 d GDU . . C54 C -0.1722(3) 0.1739(2) -0.9802(3) 0.230(3) Uani 1 1 d GDU . . C55 C -0.2056(3) 0.2169(2) -0.9346(2) 0.232(3) Uani 1 1 d GDU . . C56 C -0.2689(3) 0.2686(2) -0.94976(17) 0.182(2) Uani 1 1 d GDU . . C57 C -0.3682(5) 0.3349(3) -1.0192(5) 0.318(5) Uani 1 1 d DU . . H57A H -0.3495 0.3595 -1.0553 0.477 Uiso 1 1 calc R . . H57B H -0.3652 0.3633 -0.9837 0.477 Uiso 1 1 calc R . . H57C H -0.4340 0.3185 -1.0242 0.477 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 Y1 0.03402(13) 0.03489(14) 0.04823(16) 0.00331(16) -0.0032(3) 0.00150(18) P2 0.0388(5) 0.0353(5) 0.0471(5) -0.0036(5) 0.0008(5) 0.0014(4) P1 0.0382(5) 0.0331(5) 0.0649(7) 0.0050(5) -0.0089(5) 0.0012(4) K1 0.4426(19) 0.2821(16) 0.2119(13) -0.1485(11) 0.2134(13) -0.2488(14) C11 0.0420(19) 0.0332(19) 0.050(2) 0.0138(16) -0.0020(17) -0.0057(15) C31 0.0373(18) 0.0368(19) 0.044(2) -0.0096(15) -0.0025(16) 0.0025(15) C32 0.0502(19) 0.0385(19) 0.049(2) -0.0037(17) 0.0051(18) -0.0021(15) C12 0.0430(18) 0.0334(19) 0.053(2) 0.0068(17) -0.0139(17) 0.0017(14) C26 0.062(2) 0.035(2) 0.082(3) -0.017(2) 0.014(2) 0.0042(17) C25 0.068(3) 0.057(2) 0.129(4) -0.006(2) -0.005(3) -0.020(3) C39 0.044(2) 0.058(2) 0.047(2) -0.0045(18) -0.0117(18) -0.0054(18) C18 0.0390(18) 0.039(2) 0.057(2) 0.0166(17) -0.0061(17) -0.0012(15) C19 0.045(2) 0.052(2) 0.065(3) 0.017(2) -0.001(2) -0.0005(18) C8 0.077(3) 0.055(3) 0.160(4) 0.015(2) -0.029(3) -0.021(3) C38 0.0349(19) 0.055(2) 0.043(2) -0.0103(17) -0.0038(16) 0.0006(16) C3 0.062(2) 0.040(2) 0.076(3) 0.0126(19) 0.003(2) 0.0117(18) C2 0.048(2) 0.029(2) 0.061(2) -0.0024(17) 0.0003(18) 0.0107(16) C21 0.0407(19) 0.0196(17) 0.056(2) -0.0047(15) -0.0116(17) 0.0064(14) C17 0.054(2) 0.063(3) 0.059(3) 0.009(2) -0.015(2) -0.006(2) C23 0.070(2) 0.029(2) 0.076(3) 0.0080(19) 0.014(2) 0.0067(19) C22 0.0456(19) 0.0276(18) 0.059(2) -0.0068(17) -0.0035(18) 0.0030(16) C35 0.074(3) 0.137(4) 0.046(3) 0.021(3) -0.008(2) 0.002(3) C14 0.065(3) 0.103(3) 0.060(3) 0.029(2) 0.021(2) 0.015(3) C34 0.047(2) 0.109(4) 0.073(3) -0.009(3) -0.023(2) 0.001(2) C37 0.051(2) 0.119(4) 0.053(3) 0.009(3) 0.002(2) 0.004(3) C36 0.072(3) 0.137(4) 0.053(3) 0.008(3) 0.000(3) 0.008(3) C33 0.0324(18) 0.052(2) 0.061(2) -0.0056(18) -0.0111(18) -0.0092(17) C28 0.121(4) 0.073(3) 0.098(3) -0.038(3) 0.026(3) 0.015(3) C24 0.090(3) 0.056(3) 0.105(4) 0.024(2) 0.013(3) 0.012(2) C27 0.059(3) 0.065(3) 0.155(4) -0.022(3) -0.005(3) 0.020(2) C16 0.069(3) 0.108(3) 0.053(3) 0.010(2) -0.013(2) 0.016(3) C6 0.066(3) 0.041(2) 0.082(3) -0.007(2) -0.005(2) -0.004(2) C4 0.156(5) 0.073(3) 0.104(4) 0.035(3) -0.005(4) 0.038(3) C7 0.118(4) 0.069(3) 0.114(4) -0.026(3) -0.040(3) 0.000(3) C5 0.056(3) 0.073(3) 0.155(4) 0.016(3) -0.001(3) 0.026(2) C15 0.076(3) 0.106(3) 0.068(3) 0.020(2) 0.004(2) 0.002(3) C13 0.0349(19) 0.047(2) 0.070(3) 0.0225(18) -0.0105(19) -0.0054(17) C1 0.0393(19) 0.0287(19) 0.069(3) 0.0113(17) 0.0015(18) 0.0047(16) N2 0.0440(16) 0.0277(15) 0.0644(19) -0.0067(13) 0.0045(15) 0.0042(13) N1 0.0407(16) 0.0279(16) 0.085(2) 0.0077(14) -0.0078(16) -0.0009(13) B30 0.058(3) 0.052(3) 0.077(3) 0.001(3) -0.023(3) 0.003(2) B8 0.131(4) 0.073(3) 0.046(3) 0.009(2) 0.021(3) 0.038(3) B23 0.080(3) 0.031(2) 0.049(3) -0.003(2) -0.010(2) 0.009(2) B5 0.047(3) 0.045(3) 0.103(4) 0.004(3) 0.019(3) 0.002(2) B28 0.099(4) 0.059(3) 0.049(3) -0.019(2) -0.014(3) 0.016(3) B32 0.079(3) 0.046(3) 0.079(3) -0.017(2) -0.038(3) 0.008(2) B4 0.102(4) 0.045(3) 0.058(3) 0.000(2) 0.020(3) 0.037(3) B6 0.042(2) 0.032(2) 0.090(4) -0.003(2) -0.005(2) -0.006(2) B9 0.130(4) 0.058(3) 0.092(3) 0.027(3) 0.084(3) 0.038(3) B11 0.053(3) 0.031(3) 0.083(3) 0.004(2) 0.020(2) -0.002(2) B26 0.038(2) 0.039(2) 0.067(3) -0.002(2) -0.005(2) 0.007(2) B25 0.038(2) 0.046(3) 0.073(3) -0.011(2) -0.018(2) 0.008(2) B31 0.045(2) 0.043(3) 0.096(4) -0.006(3) -0.032(3) 0.011(2) B24 0.076(3) 0.048(3) 0.054(3) -0.001(2) -0.026(3) 0.022(2) B29 0.079(3) 0.062(3) 0.094(4) -0.025(3) -0.053(3) 0.023(3) B12 0.100(4) 0.058(3) 0.085(4) 0.016(3) 0.046(3) 0.024(3) B3 0.085(3) 0.036(3) 0.064(3) 0.005(2) -0.001(3) 0.009(2) B7 0.082(3) 0.044(3) 0.065(3) 0.002(2) 0.009(3) 0.023(2) B27 0.074(3) 0.040(2) 0.054(3) -0.006(2) -0.011(2) 0.012(2) B10 0.058(3) 0.045(3) 0.099(4) 0.020(3) 0.035(3) 0.004(2) C41 0.373(4) 0.158(6) 0.286(5) -0.016(5) -0.026(4) -0.162(5) C42 0.441(4) 0.148(7) 0.159(4) -0.045(4) -0.148(4) -0.006(6) C43 0.514(6) 0.203(8) 0.112(5) -0.032(5) -0.045(4) 0.064(8) C44 0.457(6) 0.084(5) 0.212(5) -0.014(4) -0.094(4) -0.019(6) C45 0.536(5) 0.169(8) 0.268(5) 0.098(6) -0.175(6) -0.027(8) C46 0.582(5) 0.193(7) 0.132(5) 0.041(5) -0.109(4) -0.192(6) C47 0.470(5) 0.211(10) 0.845(13) -0.185(12) 0.196(6) -0.166(8) C51 0.160(5) 0.195(5) 0.152(4) 0.013(4) -0.026(4) -0.048(3) C52 0.131(4) 0.246(5) 0.097(3) 0.034(3) 0.024(3) -0.033(4) C53 0.290(8) 0.319(7) 0.162(4) 0.075(5) -0.001(6) 0.073(5) C54 0.234(7) 0.278(7) 0.177(5) 0.053(4) -0.047(5) -0.022(5) C55 0.166(6) 0.342(7) 0.188(5) 0.037(4) -0.019(5) -0.013(5) C56 0.198(5) 0.228(5) 0.120(3) 0.008(4) -0.070(4) -0.100(4) C57 0.302(9) 0.227(7) 0.425(12) 0.069(7) -0.049(8) 0.066(5)