#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100945.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_1100945 _chemical_formula_moiety '2[C27 H18 N5 S Ru (ClO4)].0.5CH3OH' _chemical_formula_sum 'C54.50 H40 Cl4 N10 O8.50 Ru2 S2' _chemical_formula_weight 1379.02 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ru' 'Ru' -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.6062(16) _cell_length_b 15.2525(18) _cell_length_c 15.6016(19) _cell_angle_alpha 113.505(2) _cell_angle_beta 93.348(2) _cell_angle_gamma 105.418(2) _cell_volume 2812.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used '4686' _cell_measurement_theta_min '2.31' _cell_measurement_theta_max '21.41' _exptl_crystal_description 'plate' _exptl_crystal_colour 'brown' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1386 _exptl_absorpt_coefficient_mu 0.866 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7787 _exptl_absorpt_correction_T_max 0.9645 _exptl_absorpt_process_details 'Bruker SADABS' _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_device ' Bruker Smart APEX' _diffrn_measurement_method 'Omega Scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27237 _diffrn_reflns_av_R_equivalents 0.0450 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9875 _reflns_number_gt 6727 _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^)+(0.1206P)^2^+4.3163P] 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_number_reflns 9875 _refine_ls_number_parameters 739 _refine_ls_number_restraints 75 _refine_ls_R_factor_all 0.1044 _refine_ls_R_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.2138 _refine_ls_wR_factor_gt 0.1933 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.076 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.001 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 Ru Ru 0.25329(4) 0.01295(4) 0.16648(4) 0.0469(2) Uani 1 1 d . . . Cl Cl 0.19542(14) -0.12004(15) 0.00878(14) 0.0589(5) Uani 1 1 d . . . S S 0.4082(2) 0.1595(2) 0.47349(17) 0.0849(8) Uani 1 1 d . . . N1 N 0.3067(5) 0.1108(5) 0.3086(4) 0.0538(16) Uani 1 1 d . . . N2 N 0.3085(5) -0.0750(5) 0.2207(5) 0.0546(16) Uani 1 1 d . . . N3 N 0.0990(5) -0.0127(5) 0.1830(4) 0.0588(17) Uani 1 1 d . . . N4 N 0.2116(5) 0.0984(5) 0.1156(4) 0.0520(16) Uani 1 1 d . . . N5 N 0.3895(4) 0.0724(4) 0.1298(4) 0.0471(14) Uani 1 1 d . . . C1 C 0.3634(7) 0.2481(7) 0.4573(6) 0.066(2) Uani 1 1 d . . . C2 C 0.3751(9) 0.3455(8) 0.5205(8) 0.092(3) Uani 1 1 d . . . H2 H 0.4131 0.3726 0.5818 0.111 Uiso 1 1 calc R . . C3 C 0.3310(8) 0.4004(8) 0.4925(7) 0.084(3) Uani 1 1 d . . . H3 H 0.3364 0.4654 0.5357 0.101 Uiso 1 1 calc R . . C4 C 0.2786(8) 0.3636(7) 0.4027(7) 0.080(3) Uani 1 1 d . . . H4 H 0.2499 0.4045 0.3855 0.096 Uiso 1 1 calc R . . C5 C 0.2668(6) 0.2680(6) 0.3363(6) 0.061(2) Uani 1 1 d . . . H5 H 0.2316 0.2441 0.2744 0.073 Uiso 1 1 calc R . . C6 C 0.3088(6) 0.2085(6) 0.3642(6) 0.058(2) Uani 1 1 d . . . C7 C 0.3519(6) 0.0746(6) 0.3583(6) 0.057(2) Uani 1 1 d . . . C8 C 0.3514(6) -0.0280(7) 0.3122(6) 0.063(2) Uani 1 1 d . . . C9 C 0.3937(8) -0.0741(8) 0.3597(8) 0.088(3) Uani 1 1 d . . . H9 H 0.4232 -0.0398 0.4240 0.106 Uiso 1 1 calc R . . C10 C 0.3900(9) -0.1736(9) 0.3067(9) 0.096(3) Uani 1 1 d . . . H10 H 0.4164 -0.2075 0.3355 0.115 Uiso 1 1 calc R . . C11 C 0.3474(7) -0.2205(7) 0.2128(7) 0.078(3) Uani 1 1 d . . . H11 H 0.3446 -0.2868 0.1765 0.093 Uiso 1 1 calc R . . C12 C 0.3087(6) -0.1692(6) 0.1723(6) 0.060(2) Uani 1 1 d . . . H12 H 0.2811 -0.2018 0.1075 0.072 Uiso 1 1 calc R . . C13 C 0.0492(7) -0.0705(7) 0.2222(7) 0.079(3) Uani 1 1 d . . . H13 H 0.0836 -0.1050 0.2440 0.095 Uiso 1 1 calc R . . C14 C -0.0549(8) -0.0801(8) 0.2308(8) 0.082(3) Uani 1 1 d . . . H14 H -0.0893 -0.1202 0.2586 0.099 Uiso 1 1 calc R . . C15 C -0.1047(9) -0.0298(9) 0.1980(9) 0.107(4) Uani 1 1 d . . . H15 H -0.1735 -0.0351 0.2037 0.129 Uiso 1 1 calc R . . C16 C -0.0526(7) 0.0295(7) 0.1558(7) 0.083(3) Uani 1 1 d . . . H16 H -0.0868 0.0627 0.1319 0.100 Uiso 1 1 calc R . . C17 C 0.0505(6) 0.0387(7) 0.1498(6) 0.063(2) Uani 1 1 d . . . C18 C 0.1118(6) 0.0993(6) 0.1100(6) 0.058(2) Uani 1 1 d . . . C19 C 0.0841(8) 0.1606(8) 0.0718(7) 0.078(3) Uani 1 1 d . . . H19 H 0.0164 0.1625 0.0669 0.094 Uiso 1 1 calc R . . C20 C 0.1561(9) 0.2167(8) 0.0424(7) 0.086(3) Uani 1 1 d . . . H20 H 0.1378 0.2586 0.0189 0.103 Uiso 1 1 calc R . . C21 C 0.2544(8) 0.2129(7) 0.0466(7) 0.075(2) Uani 1 1 d . . . H21 H 0.3029 0.2515 0.0254 0.090 Uiso 1 1 calc R . . C22 C 0.2827(6) 0.1519(6) 0.0821(6) 0.058(2) Uani 1 1 d . . . C23 C 0.3838(6) 0.1368(5) 0.0908(5) 0.0519(18) Uani 1 1 d . . . C24 C 0.4682(7) 0.1830(6) 0.0621(6) 0.063(2) Uani 1 1 d . . . H24 H 0.4633 0.2277 0.0367 0.076 Uiso 1 1 calc R . . C25 C 0.5586(7) 0.1629(7) 0.0709(6) 0.071(3) Uani 1 1 d . . . H25 H 0.6152 0.1926 0.0502 0.085 Uiso 1 1 calc R . . C26 C 0.5662(6) 0.0983(6) 0.1107(6) 0.067(2) Uani 1 1 d . . . H26 H 0.6278 0.0841 0.1177 0.080 Uiso 1 1 calc R . . C27 C 0.4809(6) 0.0556(6) 0.1396(6) 0.0565(19) Uani 1 1 d . . . H27 H 0.4862 0.0129 0.1674 0.068 Uiso 1 1 calc R . . Ru' Ru 0.22704(4) 0.47666(4) 0.80737(5) 0.0478(2) Uani 1 1 d . . . Cl' Cl 0.30041(15) 0.61272(16) 0.95968(14) 0.0614(5) Uani 1 1 d . . . S' S 0.1817(3) 0.1664(2) 0.5812(2) 0.0948(9) Uani 1 1 d . . . N6 N 0.1827(5) 0.3491(5) 0.6819(5) 0.0590(17) Uani 1 1 d . . . N7 N 0.3138(5) 0.3903(5) 0.8323(5) 0.0598(17) Uani 1 1 d . . . N8 N 0.0971(5) 0.4230(5) 0.8561(4) 0.0510(15) Uani 1 1 d . . . N9 N 0.1402(4) 0.5522(4) 0.7851(4) 0.0472(14) Uani 1 1 d . . . N10 N 0.3246(5) 0.5615(4) 0.7533(4) 0.0496(15) Uani 1 1 d . . . C28 C 0.1063(8) 0.2158(7) 0.5316(7) 0.073(3) Uani 1 1 d . . . C29 C 0.0427(11) 0.1711(10) 0.4448(8) 0.106(4) Uani 1 1 d . . . H29 H 0.0362 0.1053 0.4027 0.127 Uiso 1 1 calc R . . C30 C -0.0103(11) 0.2232(11) 0.4211(9) 0.123(5) Uani 1 1 d . . . H30 H -0.0558 0.1930 0.3630 0.148 Uiso 1 1 calc R . . C31 C 0.0029(10) 0.3231(10) 0.4837(8) 0.113(4) Uani 1 1 d . . . H31 H -0.0307 0.3595 0.4641 0.135 Uiso 1 1 calc R . . C32 C 0.0620(8) 0.3687(8) 0.5707(7) 0.085(3) Uani 1 1 d . . . H32 H 0.0660 0.4339 0.6124 0.102 Uiso 1 1 calc R . . C33 C 0.1172(6) 0.3153(7) 0.5968(6) 0.066(2) Uani 1 1 d . . . C34 C 0.2244(7) 0.2779(6) 0.6808(6) 0.061(2) Uani 1 1 d . . . C35 C 0.2984(7) 0.3007(7) 0.7636(7) 0.068(2) Uani 1 1 d . . . C36 C 0.3446(8) 0.2310(8) 0.7674(9) 0.087(3) Uani 1 1 d . . . H36 H 0.3300 0.1680 0.7165 0.104 Uiso 1 1 calc R . . C37 C 0.4121(9) 0.2583(10) 0.8485(10) 0.097(4) Uani 1 1 d . . . H37 H 0.4471 0.2151 0.8529 0.116 Uiso 1 1 calc R . . C38 C 0.4280(8) 0.3498(9) 0.9233(9) 0.089(3) Uani 1 1 d . . . H38 H 0.4720 0.3685 0.9798 0.107 Uiso 1 1 calc R . . C39 C 0.3781(7) 0.4136(8) 0.9139(8) 0.082(3) Uani 1 1 d . . . H39 H 0.3886 0.4754 0.9654 0.098 Uiso 1 1 calc R . . C40 C 0.0798(7) 0.3569(6) 0.8925(6) 0.066(2) Uani 1 1 d . . . H40 H 0.1308 0.3279 0.8972 0.079 Uiso 1 1 calc R . . C41 C -0.0111(7) 0.3291(7) 0.9240(7) 0.076(3) Uani 1 1 d . . . H41 H -0.0211 0.2819 0.9490 0.092 Uiso 1 1 calc R . . C42 C -0.0866(7) 0.3719(7) 0.9178(7) 0.076(3) Uani 1 1 d . . . H42 H -0.1477 0.3553 0.9399 0.091 Uiso 1 1 calc R . . C43 C -0.0712(6) 0.4380(7) 0.8798(6) 0.066(2) Uani 1 1 d . . . H43 H -0.1223 0.4664 0.8741 0.079 Uiso 1 1 calc R . . C44 C 0.0206(6) 0.4640(6) 0.8490(6) 0.0539(19) Uani 1 1 d . . . C45 C 0.0449(6) 0.5375(6) 0.8083(6) 0.058(2) Uani 1 1 d . . . C46 C -0.0170(7) 0.5909(7) 0.7941(7) 0.072(2) Uani 1 1 d . . . H46 H -0.0835 0.5803 0.8080 0.087 Uiso 1 1 calc R . . C47 C 0.0218(8) 0.6601(8) 0.7589(7) 0.083(3) Uani 1 1 d . . . H47 H -0.0189 0.6968 0.7493 0.100 Uiso 1 1 calc R . . C48 C 0.1195(7) 0.6759(7) 0.7377(7) 0.072(2) Uani 1 1 d . . . H48 H 0.1457 0.7238 0.7153 0.086 Uiso 1 1 calc R . . C49 C 0.1782(6) 0.6198(6) 0.7501(5) 0.0529(19) Uani 1 1 d . . . C50 C 0.2824(6) 0.6239(5) 0.7296(5) 0.0505(18) Uani 1 1 d . . . C51 C 0.3372(7) 0.6829(6) 0.6908(6) 0.065(2) Uani 1 1 d . . . H51 H 0.3073 0.7230 0.6733 0.078 Uiso 1 1 calc R . . C52 C 0.4351(8) 0.6835(7) 0.6775(7) 0.082(3) Uani 1 1 d . . . H52 H 0.4721 0.7237 0.6510 0.098 Uiso 1 1 calc R . . C53 C 0.4785(7) 0.6251(7) 0.7031(7) 0.074(3) Uani 1 1 d . . . H53 H 0.5462 0.6265 0.6961 0.089 Uiso 1 1 calc R . . C54 C 0.4219(6) 0.5643(6) 0.7393(6) 0.059(2) Uani 1 1 d . . . H54 H 0.4517 0.5231 0.7550 0.071 Uiso 1 1 calc R . . Cl1 Cl 0.3181(3) 0.9366(3) 0.6560(4) 0.1275(13) Uani 1 1 d U . . O1 O 0.2473(9) 0.8786(9) 0.6853(11) 0.189(4) Uani 1 1 d U . . O2 O 0.3856(10) 0.8913(10) 0.6191(12) 0.216(5) Uani 1 1 d U . . O3 O 0.3739(11) 1.0207(9) 0.7483(11) 0.198(5) Uani 1 1 d U . . O4 O 0.2689(11) 0.9781(8) 0.6126(10) 0.194(5) Uani 1 1 d U . . Cl2 Cl 0.6561(3) 0.4844(4) 0.7802(5) 0.177(2) Uani 1 1 d U . . O5 O 0.5694(11) 0.4133(12) 0.7527(16) 0.268(6) Uani 1 1 d U . . O6 O 0.7213(11) 0.4274(14) 0.7442(16) 0.270(6) Uani 1 1 d U . . O7 O 0.7211(15) 0.5154(16) 0.8775(16) 0.277(6) Uani 1 1 d U . . O8 O 0.6838(12) 0.5588(12) 0.7622(13) 0.248(6) Uani 1 1 d U . . O O 0.1180(17) 0.868(4) 0.393(2) 0.35(3) Uani 0.50 1 d PDU . . C C 0.157(3) 0.783(4) 0.385(4) 0.38(3) Uani 0.50 1 d PDU . . 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 Ru 0.0341(3) 0.0485(4) 0.0538(4) 0.0185(3) 0.0092(3) 0.0116(3) Cl 0.0464(10) 0.0544(11) 0.0655(12) 0.0134(9) 0.0072(9) 0.0198(9) S 0.0888(18) 0.0937(19) 0.0600(14) 0.0163(13) 0.0018(13) 0.0390(15) N1 0.045(3) 0.051(4) 0.052(4) 0.012(3) 0.012(3) 0.011(3) N2 0.049(4) 0.050(4) 0.067(4) 0.026(3) 0.014(3) 0.016(3) N3 0.042(3) 0.056(4) 0.056(4) 0.008(3) 0.014(3) 0.005(3) N4 0.046(4) 0.051(4) 0.050(4) 0.009(3) 0.002(3) 0.022(3) N5 0.034(3) 0.042(3) 0.055(4) 0.016(3) 0.008(3) 0.004(3) C1 0.056(5) 0.065(6) 0.059(5) 0.014(4) 0.011(4) 0.014(4) C2 0.090(8) 0.087(8) 0.074(7) 0.007(6) 0.016(6) 0.030(6) C3 0.098(8) 0.070(6) 0.068(7) 0.010(5) 0.022(6) 0.030(6) C4 0.085(7) 0.056(6) 0.082(7) 0.013(5) 0.028(6) 0.019(5) C5 0.061(5) 0.056(5) 0.062(5) 0.017(4) 0.019(4) 0.024(4) C6 0.045(4) 0.054(5) 0.063(5) 0.012(4) 0.024(4) 0.013(4) C7 0.054(5) 0.060(5) 0.057(5) 0.023(4) 0.006(4) 0.023(4) C8 0.054(5) 0.073(6) 0.060(5) 0.024(5) 0.006(4) 0.025(4) C9 0.086(7) 0.080(7) 0.086(7) 0.031(6) -0.014(6) 0.023(6) C10 0.095(8) 0.092(8) 0.126(10) 0.062(8) 0.012(7) 0.047(7) C11 0.075(6) 0.064(6) 0.083(7) 0.021(5) 0.003(5) 0.024(5) C12 0.058(5) 0.045(5) 0.073(5) 0.021(4) 0.008(4) 0.017(4) C13 0.063(6) 0.064(6) 0.078(6) 0.009(5) 0.027(5) 0.001(4) C14 0.062(6) 0.074(7) 0.096(8) 0.027(6) 0.033(5) 0.010(5) C15 0.069(7) 0.093(8) 0.108(9) -0.001(7) 0.048(7) 0.007(6) C16 0.050(5) 0.079(7) 0.088(7) 0.004(6) 0.009(5) 0.019(5) C17 0.044(4) 0.070(5) 0.058(5) 0.005(4) 0.008(4) 0.029(4) C18 0.042(4) 0.057(5) 0.058(5) 0.006(4) 0.004(4) 0.019(4) C19 0.064(6) 0.088(7) 0.080(6) 0.019(6) 0.006(5) 0.048(5) C20 0.100(8) 0.094(8) 0.088(7) 0.050(6) 0.019(6) 0.054(7) C21 0.083(7) 0.072(6) 0.085(7) 0.045(5) 0.019(5) 0.031(5) C22 0.061(5) 0.049(4) 0.056(5) 0.017(4) 0.017(4) 0.015(4) C23 0.054(5) 0.043(4) 0.046(4) 0.011(3) 0.008(4) 0.011(3) C24 0.065(5) 0.058(5) 0.064(5) 0.029(4) 0.018(4) 0.010(4) C25 0.055(5) 0.066(6) 0.067(6) 0.014(5) 0.026(4) -0.002(4) C26 0.044(4) 0.057(5) 0.078(6) 0.011(5) 0.017(4) 0.010(4) C27 0.044(4) 0.059(5) 0.063(5) 0.023(4) 0.013(4) 0.016(4) Ru' 0.0415(3) 0.0425(4) 0.0620(4) 0.0218(3) 0.0180(3) 0.0165(3) Cl' 0.0549(11) 0.0644(12) 0.0608(12) 0.0225(10) 0.0112(9) 0.0194(10) S' 0.133(3) 0.0619(15) 0.0849(18) 0.0207(14) 0.0414(17) 0.0359(16) N6 0.052(4) 0.049(4) 0.067(4) 0.019(3) 0.020(3) 0.008(3) N7 0.044(4) 0.053(4) 0.089(5) 0.036(4) 0.019(4) 0.016(3) N8 0.047(4) 0.050(4) 0.057(4) 0.023(3) 0.016(3) 0.016(3) N9 0.040(3) 0.049(4) 0.050(3) 0.017(3) 0.009(3) 0.017(3) N10 0.047(3) 0.043(3) 0.054(4) 0.015(3) 0.017(3) 0.015(3) C28 0.085(6) 0.057(5) 0.060(6) 0.014(5) 0.019(5) 0.012(5) C29 0.128(11) 0.089(8) 0.074(8) 0.014(7) 0.013(7) 0.026(8) C30 0.127(11) 0.120(11) 0.087(9) 0.027(9) -0.010(8) 0.017(9) C31 0.116(10) 0.117(10) 0.074(7) 0.012(7) -0.008(7) 0.040(8) C32 0.074(6) 0.095(7) 0.070(6) 0.019(6) -0.008(5) 0.033(6) C33 0.047(5) 0.077(6) 0.065(6) 0.030(5) 0.014(4) 0.005(4) C34 0.067(5) 0.049(5) 0.075(6) 0.029(4) 0.028(5) 0.025(4) C35 0.065(5) 0.064(6) 0.101(7) 0.048(5) 0.049(5) 0.036(5) C36 0.078(7) 0.091(7) 0.123(9) 0.060(7) 0.049(7) 0.049(6) C37 0.078(7) 0.107(9) 0.153(12) 0.079(9) 0.051(8) 0.059(7) C38 0.059(6) 0.098(8) 0.135(10) 0.075(8) 0.008(6) 0.026(6) C39 0.053(5) 0.085(7) 0.112(8) 0.056(6) -0.004(5) 0.011(5) C40 0.057(5) 0.060(5) 0.080(6) 0.032(5) 0.024(4) 0.013(4) C41 0.069(6) 0.066(6) 0.090(7) 0.035(5) 0.028(5) 0.008(5) C42 0.048(5) 0.080(6) 0.078(6) 0.024(5) 0.019(4) 0.000(5) C43 0.044(4) 0.073(6) 0.067(5) 0.022(5) 0.007(4) 0.011(4) C44 0.039(4) 0.050(4) 0.059(5) 0.012(4) 0.013(4) 0.009(3) C45 0.049(4) 0.057(5) 0.057(5) 0.013(4) 0.013(4) 0.021(4) C46 0.056(5) 0.088(7) 0.084(6) 0.037(6) 0.014(5) 0.040(5) C47 0.082(7) 0.091(7) 0.094(7) 0.039(6) 0.016(6) 0.057(6) C48 0.074(6) 0.066(6) 0.083(6) 0.038(5) 0.009(5) 0.028(5) C49 0.059(5) 0.043(4) 0.059(5) 0.019(4) 0.014(4) 0.023(4) C50 0.054(4) 0.039(4) 0.054(4) 0.018(3) 0.011(4) 0.010(3) C51 0.076(6) 0.053(5) 0.064(5) 0.025(4) 0.019(5) 0.016(4) C52 0.088(7) 0.066(6) 0.085(7) 0.036(5) 0.038(6) 0.005(5) C53 0.055(5) 0.071(6) 0.092(7) 0.033(5) 0.034(5) 0.011(5) C54 0.051(5) 0.057(5) 0.066(5) 0.020(4) 0.016(4) 0.021(4) Cl1 0.090(2) 0.102(2) 0.223(4) 0.089(3) 0.042(2) 0.0488(18) O1 0.135(8) 0.164(8) 0.319(13) 0.148(8) 0.076(8) 0.047(6) O2 0.157(9) 0.175(9) 0.317(13) 0.077(8) 0.101(8) 0.091(7) O3 0.196(10) 0.133(7) 0.246(10) 0.063(6) -0.018(8) 0.066(6) O4 0.238(11) 0.124(7) 0.229(10) 0.089(7) -0.019(8) 0.065(7) Cl2 0.093(2) 0.219(5) 0.342(7) 0.226(5) 0.056(3) 0.071(3) O5 0.127(7) 0.216(11) 0.502(16) 0.197(12) 0.044(10) 0.056(7) O6 0.146(8) 0.252(12) 0.401(14) 0.116(12) 0.037(11) 0.090(9) O7 0.255(12) 0.346(14) 0.329(11) 0.221(10) 0.035(10) 0.131(11) O8 0.240(12) 0.235(10) 0.347(13) 0.226(11) 0.034(11) 0.043(8) O 0.085(16) 0.84(8) 0.28(3) 0.43(4) 0.044(16) 0.09(2) C 0.077(19) 0.86(9) 0.28(3) 0.38(5) 0.08(2) 0.06(3)