#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100942.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_1100942 _chemical_formula_moiety '2[(C27 H19 O2 N6 Ru).3(ClO4)].1.5[CH3CN]' _chemical_formula_sum 'C57 H42.5 Cl6 N13.5 O28 Ru2' _[local]_cod_chemical_formula_sum_orig 'C57 H42.50 Cl6 N13.50 O28 Ru2' _chemical_formula_weight 1779.39 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _[local]_cod_cif_authors_sg_H-M Cc 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' 'N' 'N' 0.0061 0.0033 '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' 'Ru' 'Ru' -1.2594 0.8363 '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' _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 21.1704(18) _cell_length_b 30.040(3) _cell_length_c 14.8373(13) _cell_angle_alpha 90.00 _cell_angle_beta 133.3790(10) _cell_angle_gamma 90.00 _cell_volume 6858.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used '7090' _cell_measurement_theta_min '2.32' _cell_measurement_theta_max '25.74' _exptl_crystal_description 'thin plate' _exptl_crystal_colour 'Red' _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3572 _exptl_absorpt_coefficient_mu 0.770 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.7797 _exptl_absorpt_correction_T_max 0.9424 _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 32971 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0291 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11986 _reflns_number_gt 10864 _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^)+(0.0882P)^2^+0.5118P] 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 0.01(3) _refine_ls_number_reflns 11986 _refine_ls_number_parameters 975 _refine_ls_number_restraints 219 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1170 _refine_ls_wR_factor_gt 0.1127 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 4.218 _refine_ls_shift/su_mean 0.025 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 0.35035(3) 0.132938(11) 0.59143(4) 0.04097(11) Uani 1 1 d . . . O1 O 0.1980(4) 0.18805(19) 0.4272(6) 0.0907(17) Uani 1 1 d . . . O2 O 0.2928(3) 0.01093(15) 0.6451(4) 0.0623(11) Uani 1 1 d . . . N1 N 0.2838(3) 0.07747(15) 0.5743(4) 0.0475(10) Uani 1 1 d . . . N2 N 0.4513(3) 0.08669(16) 0.7152(4) 0.0491(10) Uani 1 1 d . . . N3 N 0.3541(3) 0.11660(14) 0.4593(4) 0.0462(10) Uani 1 1 d . . . N4 N 0.4333(3) 0.17815(15) 0.6274(4) 0.0480(10) Uani 1 1 d . . . N5 N 0.3898(3) 0.16126(16) 0.7513(5) 0.0540(11) Uani 1 1 d . . . N6 N 0.2583(3) 0.16686(17) 0.4903(5) 0.0542(11) Uani 1 1 d . . . C1 C 0.2051(4) 0.0205(2) 0.5455(6) 0.0602(15) Uani 1 1 d . . . C2 C 0.1345(4) -0.0065(3) 0.4983(7) 0.0755(19) Uani 1 1 d . . . H2 H 0.1405 -0.0341 0.5319 0.091 Uiso 1 1 calc R . . C3 C 0.0558(5) 0.0112(3) 0.3981(8) 0.083(2) Uani 1 1 d . . . H3 H 0.0061 -0.0053 0.3615 0.100 Uiso 1 1 calc R . . C4 C 0.0462(4) 0.0527(3) 0.3480(8) 0.084(2) Uani 1 1 d . . . H4 H -0.0091 0.0634 0.2808 0.101 Uiso 1 1 calc R . . C5 C 0.1190(4) 0.0785(2) 0.3979(7) 0.0681(17) Uani 1 1 d . . . H5 H 0.1142 0.1058 0.3638 0.082 Uiso 1 1 calc R . . C6 C 0.1975(3) 0.06128(19) 0.4995(5) 0.0498(12) Uani 1 1 d . . . C7 C 0.3335(4) 0.04674(18) 0.6540(5) 0.0516(13) Uani 1 1 d . . . C8 C 0.4264(4) 0.04987(18) 0.7383(5) 0.0519(13) Uani 1 1 d . . . C9 C 0.4845(4) 0.0202(2) 0.8282(6) 0.0631(16) Uani 1 1 d . . . H9 H 0.4658 -0.0044 0.8427 0.076 Uiso 1 1 calc R . . C10 C 0.5718(4) 0.0269(3) 0.8980(7) 0.078(2) Uani 1 1 d . . . H10 H 0.6135 0.0081 0.9636 0.093 Uiso 1 1 calc R . . C11 C 0.5950(4) 0.0619(3) 0.8678(7) 0.077(2) Uani 1 1 d . . . H11 H 0.6528 0.0654 0.9076 0.092 Uiso 1 1 calc R . . C12 C 0.5354(4) 0.0919(2) 0.7808(6) 0.0605(15) Uani 1 1 d . . . H12 H 0.5537 0.1167 0.7666 0.073 Uiso 1 1 calc R . . C13 C 0.3144(4) 0.0830(2) 0.3809(5) 0.0560(13) Uani 1 1 d . . . H13 H 0.2813 0.0634 0.3827 0.067 Uiso 1 1 calc R . . C14 C 0.3217(5) 0.0766(3) 0.2933(7) 0.079(2) Uani 1 1 d . . . H14 H 0.2947 0.0524 0.2397 0.095 Uiso 1 1 calc R . . C15 C 0.3678(5) 0.1056(3) 0.2878(7) 0.0765(19) Uani 1 1 d . . . H15 H 0.3690 0.1031 0.2264 0.092 Uiso 1 1 calc R . . C16 C 0.4148(5) 0.1401(2) 0.3786(6) 0.0648(15) Uani 1 1 d . . . H16 H 0.4519 0.1586 0.3826 0.078 Uiso 1 1 calc R . . C17 C 0.4049(4) 0.14563(19) 0.4583(5) 0.0471(11) Uani 1 1 d . . . C18 C 0.4481(3) 0.18055(18) 0.5525(5) 0.0448(11) Uani 1 1 d . . . C19 C 0.5011(4) 0.2137(2) 0.5720(6) 0.0627(15) Uani 1 1 d . . . H19 H 0.5136 0.2159 0.5231 0.075 Uiso 1 1 calc R . . C20 C 0.5353(6) 0.2439(2) 0.6668(8) 0.082(2) Uani 1 1 d . . . H20 H 0.5668 0.2680 0.6758 0.098 Uiso 1 1 calc R . . C21 C 0.5247(5) 0.2397(3) 0.7478(7) 0.080(2) Uani 1 1 d . . . H21 H 0.5528 0.2587 0.8155 0.096 Uiso 1 1 calc R . . C22 C 0.4702(5) 0.2061(2) 0.7244(6) 0.0623(16) Uani 1 1 d . . . C23 C 0.4431(5) 0.1966(2) 0.7915(7) 0.075(2) Uani 1 1 d . . . C24 C 0.4790(8) 0.2191(3) 0.8997(9) 0.112(4) Uani 1 1 d . . . H24 H 0.5177 0.2425 0.9290 0.135 Uiso 1 1 calc R . . C25 C 0.4556(9) 0.2057(4) 0.9619(11) 0.130(5) Uani 1 1 d . . . H25 H 0.4777 0.2206 1.0335 0.156 Uiso 1 1 calc R . . C26 C 0.3998(7) 0.1704(4) 0.9193(8) 0.100(3) Uani 1 1 d . . . H26 H 0.3845 0.1614 0.9622 0.120 Uiso 1 1 calc R . . C27 C 0.3666(5) 0.1487(3) 0.8129(7) 0.0677(17) Uani 1 1 d . . . H27 H 0.3281 0.1252 0.7830 0.081 Uiso 1 1 calc R . . Cl1 Cl 0.07581(18) 0.12917(7) 0.0955(3) 0.0865(6) Uani 1 1 d U . . O3 O 0.1386(7) 0.1481(4) 0.2059(10) 0.187(4) Uani 1 1 d U . . O4 O 0.0025(9) 0.1254(4) 0.0790(16) 0.202(5) Uani 1 1 d U . . O5 O 0.0817(10) 0.0901(5) 0.083(2) 0.292(8) Uani 1 1 d U . . O6 O 0.0439(10) 0.1685(5) 0.0250(12) 0.207(5) Uani 1 1 d U . . Cl2 Cl 0.33625(11) 0.03869(6) 0.95095(16) 0.0694(4) Uani 1 1 d U . . O7 O 0.3413(5) 0.0766(3) 1.0103(9) 0.152(3) Uani 1 1 d U . . O8 O 0.2547(4) 0.0193(2) 0.8652(9) 0.149(4) Uani 1 1 d U . . O9 O 0.3911(5) 0.0051(3) 1.0386(7) 0.150(3) Uani 1 1 d U . . O10 O 0.3717(8) 0.0482(4) 0.9037(11) 0.172(4) Uani 1 1 d U . . Cl3 Cl 0.64428(14) 0.09262(7) 0.6524(2) 0.0880(6) Uani 1 1 d U . . O11 O 0.6709(8) 0.1007(5) 0.5960(10) 0.186(4) Uani 1 1 d U . . O12 O 0.6128(6) 0.1318(3) 0.6548(10) 0.142(3) Uani 1 1 d U . . O13 O 0.5822(7) 0.0590(4) 0.6010(11) 0.176(4) Uani 1 1 d U . . O14 O 0.7167(5) 0.0805(3) 0.7768(7) 0.134(3) Uani 1 1 d U . . N N 0.3077(12) 0.2646(4) 0.5734(14) 0.160(5) Uani 1 1 d D . . C28 C 0.3869(17) 0.3448(5) 0.613(3) 0.243(13) Uani 1 1 d D . . H28A H 0.4435 0.3430 0.6951 0.365 Uiso 1 1 calc R . . H28B H 0.3554 0.3692 0.6077 0.365 Uiso 1 1 calc R . . H28C H 0.3927 0.3493 0.5546 0.365 Uiso 1 1 calc R . . C29 C 0.3366(14) 0.3006(6) 0.5812(19) 0.190(8) Uani 1 1 d D . . Ru` Ru 0.35542(2) 0.384002(11) 0.10382(3) 0.04091(11) Uani 1 1 d . . . O1` O 0.3719(4) 0.42350(19) 0.2953(5) 0.0830(15) Uani 1 1 d . . . O2` O 0.2633(3) 0.25554(14) 0.0318(4) 0.0681(12) Uani 1 1 d . . . N1` N 0.3094(3) 0.32348(15) 0.1095(4) 0.0484(10) Uani 1 1 d . . . N2` N 0.3379(3) 0.34564(15) -0.0303(4) 0.0473(10) Uani 1 1 d . . . N3` N 0.2379(3) 0.41403(15) -0.0484(4) 0.0500(11) Uani 1 1 d . . . N4` N 0.3992(3) 0.43609(14) 0.0761(4) 0.0456(10) Uani 1 1 d . . . N5` N 0.4868(3) 0.36867(14) 0.2249(4) 0.0471(10) Uani 1 1 d . . . N6` N 0.3656(3) 0.40990(17) 0.2197(5) 0.0554(12) Uani 1 1 d . . . C1` C 0.2682(4) 0.2590(2) 0.1302(6) 0.0704(19) Uani 1 1 d . . . C2` C 0.2473(5) 0.2260(3) 0.1719(8) 0.088(3) Uani 1 1 d . . . H2` H 0.2279 0.1979 0.1363 0.106 Uiso 1 1 calc R . . C3` C 0.2572(7) 0.2383(4) 0.2667(11) 0.116(4) Uani 1 1 d . . . H3` H 0.2468 0.2177 0.3019 0.139 Uiso 1 1 calc R . . C4` C 0.2823(11) 0.2802(5) 0.3140(13) 0.152(5) Uani 1 1 d . . . H4` H 0.2827 0.2873 0.3754 0.183 Uiso 1 1 calc R . . C5` C 0.3073(8) 0.3132(3) 0.2787(9) 0.108(3) Uani 1 1 d . . . H5` H 0.3296 0.3406 0.3184 0.130 Uiso 1 1 calc R . . C6` C 0.2957(4) 0.3011(2) 0.1775(6) 0.0597(14) Uani 1 1 d . . . C7` C 0.2898(4) 0.29477(19) 0.0278(5) 0.0561(14) Uani 1 1 d . . . C8` C 0.3002(4) 0.3052(2) -0.0556(5) 0.0565(14) Uani 1 1 d . . . C9` C 0.2762(6) 0.2778(3) -0.1471(7) 0.084(2) Uani 1 1 d . . . H9` H 0.2486 0.2509 -0.1626 0.101 Uiso 1 1 calc R . . C10` C 0.2945(8) 0.2914(3) -0.2182(9) 0.105(3) Uani 1 1 d . . . H10` H 0.2786 0.2738 -0.2826 0.126 Uiso 1 1 calc R . . C11` C 0.3369(8) 0.3316(3) -0.1894(9) 0.102(3) Uani 1 1 d . . . H11` H 0.3518 0.3407 -0.2327 0.123 Uiso 1 1 calc R . . C12` C 0.3568(5) 0.3581(2) -0.0974(7) 0.0663(16) Uani 1 1 d . . . H12` H 0.3840 0.3853 -0.0806 0.080 Uiso 1 1 calc R . . C13` C 0.1571(4) 0.3990(2) -0.1131(6) 0.0619(15) Uani 1 1 d . . . H13` H 0.1490 0.3735 -0.0867 0.074 Uiso 1 1 calc R . . C14` C 0.0849(4) 0.4211(3) -0.2196(8) 0.080(2) Uani 1 1 d . . . H14` H 0.0292 0.4099 -0.2650 0.096 Uiso 1 1 calc R . . C15` C 0.0968(5) 0.4589(3) -0.2557(8) 0.085(2) Uani 1 1 d . . . H15` H 0.0495 0.4737 -0.3267 0.102 Uiso 1 1 calc R . . C16` C 0.1799(5) 0.4752(2) -0.1864(7) 0.0735(18) Uani 1 1 d . . . H16` H 0.1887 0.5016 -0.2092 0.088 Uiso 1 1 calc R . . C17` C 0.2493(4) 0.45231(18) -0.0839(6) 0.0522(13) Uani 1 1 d . . . C18` C 0.3397(4) 0.4656(2) -0.0098(6) 0.0564(14) Uani 1 1 d . . . C19` C 0.3706(5) 0.5041(2) -0.0213(7) 0.0693(17) Uani 1 1 d . . . H19` H 0.3319 0.5261 -0.0775 0.083 Uiso 1 1 calc R . . C20` C 0.4568(5) 0.5095(3) 0.0494(7) 0.080(2) Uani 1 1 d . . . H20` H 0.4770 0.5349 0.0402 0.096 Uiso 1 1 calc R . . C21` C 0.5165(5) 0.4768(3) 0.1371(7) 0.0717(18) Uani 1 1 d . . . H21` H 0.5759 0.4804 0.1859 0.086 Uiso 1 1 calc R . . C22` C 0.4846(4) 0.4399(2) 0.1482(5) 0.0563(14) Uani 1 1 d . . . C23` C 0.5346(4) 0.4010(2) 0.2316(5) 0.0536(13) Uani 1 1 d . . . C24` C 0.6240(4) 0.3959(3) 0.3070(7) 0.0727(18) Uani 1 1 d . . . H24` H 0.6572 0.4178 0.3118 0.087 Uiso 1 1 calc R . . C25` C 0.6609(5) 0.3570(4) 0.3742(8) 0.090(2) Uani 1 1 d . . . H25` H 0.7204 0.3527 0.4260 0.108 Uiso 1 1 calc R . . C26` C 0.6131(5) 0.3252(3) 0.3668(7) 0.079(2) Uani 1 1 d . . . H26` H 0.6391 0.2992 0.4129 0.094 Uiso 1 1 calc R . . C27` C 0.5243(4) 0.3317(2) 0.2892(6) 0.0629(15) Uani 1 1 d . . . H27` H 0.4906 0.3096 0.2824 0.076 Uiso 1 1 calc R . . Cl1` Cl 0.11041(16) 0.17350(7) 0.5675(2) 0.0876(5) Uani 1 1 d U . . O3` O 0.1658(9) 0.1409(5) 0.6216(11) 0.226(7) Uani 1 1 d U . . O4' O 0.0464(7) 0.1659(5) 0.5602(11) 0.181(3) Uani 1 1 d U . . O5` O 0.1064(8) 0.2052(4) 0.6221(10) 0.193(4) Uani 1 1 d U . . O6` O 0.0606(6) 0.1806(3) 0.4395(7) 0.133(3) Uani 1 1 d U . . Cl2` Cl 0.31068(11) 0.45650(7) 0.69327(16) 0.0754(5) Uani 1 1 d U . . O7` O 0.2389(5) 0.4509(5) 0.6742(8) 0.171(4) Uani 1 1 d U . . O8` O 0.3834(4) 0.4479(3) 0.8166(6) 0.135(3) Uani 1 1 d U . . O9` O 0.3089(6) 0.4294(4) 0.6161(9) 0.175(4) Uani 1 1 d U . . O10` O 0.3125(9) 0.4943(4) 0.6489(11) 0.208(5) Uani 1 1 d U . . Cl3` Cl 0.50411(14) 0.20879(6) 0.26117(17) 0.0744(4) Uani 1 1 d U . . O11` O 0.5106(8) 0.2263(3) 0.3558(8) 0.152(3) Uani 1 1 d U . . O12` O 0.4598(5) 0.1675(2) 0.2179(7) 0.124(2) Uani 1 1 d U . . O13` O 0.5833(5) 0.2058(3) 0.2925(10) 0.142(3) Uani 1 1 d U . . O14` O 0.4531(5) 0.2400(2) 0.1622(6) 0.0989(17) Uani 1 1 d U . . N' N 0.6452(15) 0.1714(9) -0.0070(17) 0.143(9) Uani 0.50 1 d PD . . C28' C 0.612(2) 0.1269(9) 0.108(3) 0.122(9) Uani 0.50 1 d PD . . H28D H 0.6472 0.1376 0.1917 0.183 Uiso 0.50 1 calc PR . . H28E H 0.6256 0.0963 0.1101 0.183 Uiso 0.50 1 calc PR . . H28F H 0.5515 0.1294 0.0655 0.183 Uiso 0.50 1 calc PR . . C29' C 0.6286(13) 0.1536(8) 0.0436(19) 0.149(14) Uani 0.50 1 d PD . . 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 0.0491(2) 0.0332(2) 0.0499(2) 0.0013(2) 0.03760(19) -0.0015(2) O1 0.093(4) 0.078(4) 0.119(4) 0.046(3) 0.079(4) 0.045(3) O2 0.061(2) 0.051(2) 0.064(2) 0.0134(19) 0.038(2) -0.0083(19) N1 0.049(2) 0.045(2) 0.054(2) 0.001(2) 0.037(2) -0.002(2) N2 0.048(2) 0.049(3) 0.049(2) 0.008(2) 0.033(2) 0.007(2) N3 0.054(3) 0.034(2) 0.053(3) -0.0029(19) 0.038(2) 0.0039(18) N4 0.068(3) 0.037(2) 0.060(3) -0.010(2) 0.052(2) -0.013(2) N5 0.078(3) 0.048(3) 0.062(3) -0.006(2) 0.058(3) -0.007(2) N6 0.065(3) 0.047(3) 0.066(3) 0.008(2) 0.051(3) 0.002(2) C1 0.060(3) 0.052(3) 0.073(4) 0.004(3) 0.047(3) -0.009(3) C2 0.066(4) 0.065(4) 0.082(5) 0.008(3) 0.046(4) -0.016(3) C3 0.064(4) 0.076(5) 0.096(5) -0.010(4) 0.050(4) -0.027(4) C4 0.045(3) 0.088(5) 0.092(5) 0.010(4) 0.037(4) -0.005(3) C5 0.065(4) 0.057(4) 0.086(5) 0.006(3) 0.053(4) 0.001(3) C6 0.044(3) 0.053(3) 0.047(3) -0.002(2) 0.029(2) -0.009(2) C7 0.053(3) 0.038(3) 0.058(3) 0.010(2) 0.036(3) 0.001(2) C8 0.059(3) 0.037(3) 0.054(3) 0.007(2) 0.037(3) -0.003(2) C9 0.058(3) 0.051(4) 0.061(4) 0.012(3) 0.034(3) 0.010(3) C10 0.060(4) 0.073(5) 0.071(4) 0.012(4) 0.034(3) 0.015(3) C11 0.047(3) 0.080(5) 0.081(5) 0.008(4) 0.035(3) 0.007(3) C12 0.054(3) 0.060(4) 0.071(4) -0.002(3) 0.044(3) -0.007(3) C13 0.060(3) 0.047(3) 0.056(3) -0.012(3) 0.038(3) -0.006(3) C14 0.081(5) 0.074(5) 0.065(4) -0.030(4) 0.044(4) 0.000(4) C15 0.091(5) 0.085(5) 0.064(4) -0.007(4) 0.057(4) 0.005(4) C16 0.077(4) 0.066(4) 0.070(4) -0.007(3) 0.057(4) 0.000(3) C17 0.056(3) 0.044(3) 0.048(3) 0.007(2) 0.038(3) 0.006(2) C18 0.055(3) 0.045(3) 0.048(3) 0.000(2) 0.041(3) 0.000(2) C19 0.087(4) 0.054(4) 0.081(4) -0.004(3) 0.071(4) -0.012(3) C20 0.124(6) 0.064(4) 0.105(5) -0.034(4) 0.097(6) -0.054(4) C21 0.104(5) 0.069(5) 0.086(5) -0.032(4) 0.073(5) -0.041(4) C22 0.093(4) 0.048(3) 0.076(4) -0.022(3) 0.070(4) -0.026(3) C23 0.119(6) 0.068(4) 0.079(4) -0.032(4) 0.085(5) -0.035(4) C24 0.176(10) 0.106(7) 0.123(7) -0.061(6) 0.129(8) -0.071(7) C25 0.227(13) 0.123(9) 0.129(8) -0.054(7) 0.156(10) -0.060(9) C26 0.152(8) 0.111(7) 0.104(6) -0.013(5) 0.114(7) -0.022(6) C27 0.090(5) 0.072(4) 0.079(4) 0.002(4) 0.072(4) 0.000(4) Cl1 0.1019(16) 0.0723(13) 0.0936(14) -0.0179(10) 0.0704(13) -0.0191(10) O3 0.173(8) 0.137(7) 0.134(6) -0.034(5) 0.060(6) -0.041(7) O4 0.153(7) 0.214(12) 0.255(12) 0.011(8) 0.146(8) -0.006(6) O5 0.179(9) 0.137(7) 0.437(16) -0.118(9) 0.164(11) -0.031(7) O6 0.246(11) 0.184(9) 0.184(8) 0.053(7) 0.145(8) 0.026(8) Cl2 0.0621(8) 0.0640(9) 0.0751(10) 0.0004(7) 0.0443(8) 0.0030(7) O7 0.125(6) 0.141(6) 0.170(7) -0.074(6) 0.093(5) -0.031(5) O8 0.070(3) 0.092(5) 0.182(7) -0.050(5) 0.048(4) -0.004(3) O9 0.105(5) 0.109(5) 0.125(5) 0.034(4) 0.036(4) -0.015(4) O10 0.218(9) 0.185(9) 0.183(8) -0.005(6) 0.164(8) -0.039(7) Cl3 0.0916(13) 0.0816(12) 0.1121(14) 0.0417(11) 0.0781(12) 0.0320(10) O11 0.191(9) 0.275(12) 0.156(7) 0.023(8) 0.144(7) 0.003(8) O12 0.135(6) 0.096(5) 0.173(8) 0.028(5) 0.098(6) 0.035(4) O13 0.125(6) 0.134(6) 0.186(8) 0.017(6) 0.074(6) -0.019(5) O14 0.130(5) 0.100(5) 0.107(4) 0.034(4) 0.056(4) 0.017(4) N 0.281(17) 0.118(8) 0.192(12) 0.032(9) 0.205(13) 0.031(10) C28 0.39(3) 0.094(10) 0.49(4) -0.046(17) 0.39(3) -0.037(15) C29 0.25(2) 0.23(2) 0.174(14) -0.008(17) 0.178(16) 0.02(2) Ru` 0.0499(2) 0.03329(19) 0.0475(2) -0.0028(2) 0.03652(19) -0.0046(2) O1` 0.108(4) 0.085(4) 0.090(3) -0.028(3) 0.081(3) -0.015(3) O2` 0.076(3) 0.042(2) 0.068(3) -0.0015(19) 0.042(2) -0.021(2) N1` 0.055(3) 0.043(2) 0.046(2) 0.002(2) 0.034(2) -0.008(2) N2` 0.058(3) 0.043(2) 0.048(2) -0.0015(19) 0.039(2) 0.002(2) N3` 0.054(3) 0.040(2) 0.062(3) 0.005(2) 0.042(2) 0.007(2) N4` 0.054(3) 0.034(2) 0.058(3) 0.000(2) 0.042(2) -0.0044(19) N5` 0.049(2) 0.045(3) 0.047(2) -0.0052(19) 0.032(2) -0.0056(19) N6` 0.063(3) 0.048(3) 0.064(3) -0.010(2) 0.047(3) -0.007(2) C1` 0.059(4) 0.064(4) 0.058(4) 0.009(3) 0.029(3) -0.019(3) C2` 0.074(4) 0.079(5) 0.091(5) 0.023(4) 0.049(4) -0.017(4) C3` 0.132(8) 0.123(9) 0.117(8) 0.037(7) 0.095(7) -0.013(7) C4` 0.253(16) 0.146(11) 0.155(10) 0.013(9) 0.177(12) -0.024(11) C5` 0.177(10) 0.101(7) 0.099(6) 0.001(5) 0.115(7) -0.025(6) C6` 0.068(4) 0.055(4) 0.060(3) 0.012(3) 0.045(3) -0.003(3) C7` 0.061(3) 0.039(3) 0.053(3) -0.006(2) 0.033(3) -0.014(2) C8` 0.069(4) 0.043(3) 0.055(3) -0.003(2) 0.041(3) -0.003(3) C9` 0.120(6) 0.063(4) 0.079(5) -0.017(4) 0.072(5) -0.010(4) C10` 0.166(9) 0.078(6) 0.100(6) -0.032(5) 0.103(7) -0.013(6) C11` 0.160(9) 0.097(7) 0.111(7) -0.010(5) 0.117(7) -0.013(6) C12` 0.090(5) 0.059(4) 0.078(4) -0.007(3) 0.068(4) -0.007(3) C13` 0.050(3) 0.056(4) 0.075(4) -0.001(3) 0.041(3) -0.006(3) C14` 0.049(3) 0.076(5) 0.092(5) 0.005(4) 0.040(4) 0.000(3) C15` 0.061(4) 0.083(6) 0.088(5) 0.022(4) 0.043(4) 0.018(4) C16` 0.077(4) 0.057(4) 0.096(5) 0.016(4) 0.063(4) 0.012(3) C17` 0.064(3) 0.040(3) 0.070(3) 0.008(3) 0.053(3) 0.006(3) C18` 0.071(4) 0.045(3) 0.067(4) -0.004(3) 0.052(3) -0.009(3) C19` 0.090(5) 0.039(3) 0.078(4) 0.003(3) 0.057(4) -0.008(3) C20` 0.088(5) 0.073(5) 0.083(5) -0.007(4) 0.060(4) -0.035(4) C21` 0.063(4) 0.068(4) 0.073(4) 0.000(3) 0.043(3) -0.022(3) C22` 0.061(3) 0.056(4) 0.057(3) -0.008(3) 0.043(3) -0.016(3) C23` 0.047(3) 0.062(4) 0.047(3) -0.005(3) 0.030(2) -0.005(3) C24` 0.053(3) 0.090(5) 0.077(4) 0.000(4) 0.045(3) 0.000(3) C25` 0.048(4) 0.122(7) 0.077(5) -0.001(5) 0.034(4) 0.017(4) C26` 0.070(4) 0.077(5) 0.072(5) 0.008(4) 0.042(4) 0.011(4) C27` 0.064(4) 0.050(3) 0.054(3) 0.001(3) 0.033(3) 0.010(3) Cl1` 0.1068(14) 0.0806(12) 0.0961(13) 0.0168(10) 0.0777(12) 0.0233(11) O3` 0.160(8) 0.205(10) 0.142(8) 0.017(7) 0.037(7) 0.104(8) O4' 0.141(5) 0.241(7) 0.164(6) 0.016(6) 0.106(5) -0.006(5) O5` 0.203(6) 0.159(6) 0.141(5) -0.026(5) 0.089(5) 0.039(5) O6` 0.163(6) 0.132(6) 0.106(4) 0.029(4) 0.092(5) 0.039(5) Cl2` 0.0663(9) 0.0851(12) 0.0663(9) -0.0021(8) 0.0423(8) -0.0066(8) O7` 0.080(4) 0.316(13) 0.122(5) 0.026(7) 0.072(4) 0.000(6) O8` 0.084(4) 0.218(8) 0.079(3) 0.029(4) 0.047(3) -0.008(5) O9` 0.117(5) 0.223(9) 0.136(6) -0.073(7) 0.069(5) 0.001(6) O10` 0.258(11) 0.135(6) 0.192(8) 0.064(6) 0.139(8) -0.017(8) Cl3` 0.1100(13) 0.0592(9) 0.0797(10) -0.0039(8) 0.0751(10) -0.0104(9) O11` 0.285(9) 0.115(5) 0.146(5) -0.045(4) 0.183(7) -0.067(6) O12` 0.177(6) 0.088(4) 0.157(6) -0.032(4) 0.135(6) -0.041(4) O13` 0.110(5) 0.139(7) 0.184(7) 0.004(6) 0.104(5) 0.007(4) O14` 0.127(4) 0.090(4) 0.086(3) 0.006(3) 0.075(3) 0.023(3) N' 0.136(16) 0.17(2) 0.065(10) 0.015(11) 0.046(11) 0.038(15) C28' 0.14(2) 0.12(2) 0.087(14) -0.005(11) 0.069(15) 0.033(13) C29' 0.113(18) 0.095(17) 0.062(13) -0.001(11) -0.008(13) 0.009(13) _cod_database_code 1100942