#------------------------------------------------------------------------------ #$Date: 2009-11-23 13:04:00 +0200 (Mon, 23 Nov 2009) $ #$Revision: 907 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4000337.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_4000337 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_systematic ; Catena-(bis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-zinc(II)), clathrate with Chlorobenzene (1:2) ; _chemical_name_common Catena-(bis(Dibenzoylmethanato)-(mu!2$-4,4'-bi _chemical_formula_moiety '[Zn(4,4'-biPy)(DBM)2]*2(Chlorobenzene)' _chemical_formula_sum 'C52 H40 Cl2 N2 O4 Zn' _chemical_formula_weight 893.13 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M P21/n 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' _cell_length_a 10.711(2) _cell_length_b 19.313(3) _cell_length_c 21.580(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.01(1) _cell_angle_gamma 90.00 _cell_volume 4431(1) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 'all data' _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 29 _exptl_crystal_description prism _exptl_crystal_colour white _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1848 _exptl_absorpt_coefficient_mu 0.723 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_ambient_temperature 173(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 'Smart CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 51776 _diffrn_reflns_av_R_equivalents 0.0258 _diffrn_reflns_av_sigmaI/netI 0.0199 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 28.73 _reflns_number_total 11408 _reflns_number_gt 9135 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.4588P] 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 11408 _refine_ls_number_parameters 679 _refine_ls_number_restraints 331 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_ref 0.0887 _refine_ls_wR_factor_gt 0.0828 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn Zn 0.041220(13) 0.750400(8) 0.045160(7) 0.02158(5) Uani 1 d . . . O1 O 0.10579(8) 0.65177(5) 0.03072(5) 0.02609(19) Uani 1 d . . . C1 C 0.22002(12) 0.63695(7) 0.02738(6) 0.0243(2) Uani 1 d . . . C11 C 0.24964(13) 0.56122(7) 0.02339(7) 0.0268(3) Uani 1 d . . . C12 C 0.15921(14) 0.51809(7) -0.00848(7) 0.0295(3) Uani 1 d . . . H12 H 0.0800 0.5368 -0.0250 0.035 Uiso 1 calc R . . C13 C 0.18325(16) 0.44818(8) -0.01640(8) 0.0368(3) Uani 1 d . . . H13 H 0.1217 0.4194 -0.0390 0.044 Uiso 1 calc R . . C14 C 0.29751(17) 0.42073(8) 0.00888(9) 0.0440(4) Uani 1 d . . . H14 H 0.3146 0.3730 0.0034 0.053 Uiso 1 calc R . . C15 C 0.38661(16) 0.46229(9) 0.04189(10) 0.0473(4) Uani 1 d . . . H15 H 0.4641 0.4428 0.0599 0.057 Uiso 1 calc R . . C16 C 0.36390(14) 0.53267(8) 0.04898(9) 0.0387(3) Uani 1 d . . . H16 H 0.4263 0.5612 0.0712 0.046 Uiso 1 calc R . . C2 C 0.31777(13) 0.68431(7) 0.02299(7) 0.0310(3) Uani 1 d . . . H2 H 0.4007 0.6662 0.0254 0.037 Uiso 1 calc R . . O3 O 0.20486(9) 0.79116(5) 0.01900(5) 0.02670(19) Uani 1 d . . . C3 C 0.30364(12) 0.75620(7) 0.01528(6) 0.0255(3) Uani 1 d . . . C31 C 0.41611(13) 0.79627(7) 0.00009(7) 0.0294(3) Uani 1 d . . . C32 C 0.49533(16) 0.76936(10) -0.04035(9) 0.0452(4) Uani 1 d . . . H32 H 0.4799 0.7246 -0.0578 0.054 Uiso 1 calc R . . C33 C 0.59738(18) 0.80802(12) -0.05530(11) 0.0594(6) Uani 1 d . . . H33 H 0.6511 0.7897 -0.0832 0.071 Uiso 1 calc R . . C34 C 0.62047(17) 0.87282(11) -0.02963(10) 0.0544(5) Uani 1 d . . . H34 H 0.6905 0.8989 -0.0396 0.065 Uiso 1 calc R . . C35 C 0.54210(16) 0.89996(9) 0.01054(9) 0.0444(4) Uani 1 d . . . H35 H 0.5585 0.9445 0.0284 0.053 Uiso 1 calc R . . C36 C 0.43940(14) 0.86207(8) 0.02475(8) 0.0349(3) Uani 1 d . . . H36 H 0.3845 0.8813 0.0516 0.042 Uiso 1 calc R . . O4 O -0.02792(9) 0.84785(5) 0.05842(4) 0.02674(19) Uani 1 d . . . C4 C -0.11826(13) 0.86122(7) 0.08932(6) 0.0251(3) Uani 1 d . . . C41 C -0.14979(13) 0.93672(7) 0.09480(7) 0.0267(3) Uani 1 d . . . C42 C -0.12670(13) 0.98068(7) 0.04598(7) 0.0281(3) Uani 1 d . . . H42 H -0.0867 0.9629 0.0124 0.034 Uiso 1 calc R . . C43 C -0.16131(14) 1.04995(8) 0.04589(8) 0.0338(3) Uani 1 d . . . H43 H -0.1472 1.0790 0.0119 0.041 Uiso 1 calc R . . C44 C -0.21646(16) 1.07653(8) 0.09556(9) 0.0410(4) Uani 1 d . . . H44 H -0.2402 1.1239 0.0958 0.049 Uiso 1 calc R . . C45 C -0.23680(19) 1.03409(9) 0.14467(9) 0.0457(4) Uani 1 d . . . H45 H -0.2731 1.0527 0.1791 0.055 Uiso 1 calc R . . C46 C -0.20480(17) 0.96435(8) 0.14450(8) 0.0383(3) Uani 1 d . . . H46 H -0.2205 0.9355 0.1784 0.046 Uiso 1 calc R . . C5 C -0.19352(14) 0.81272(7) 0.11585(7) 0.0304(3) Uani 1 d . . . H5 H -0.2528 0.8302 0.1412 0.037 Uiso 1 calc R . . O6 O -0.11231(9) 0.70753(5) 0.07915(5) 0.02689(19) Uani 1 d . . . C6 C -0.18900(12) 0.74067(7) 0.10828(6) 0.0250(3) Uani 1 d . . . C61 C -0.28170(13) 0.69684(7) 0.13792(6) 0.0280(3) Uani 1 d . . . C62 C -0.40219(15) 0.72009(9) 0.14556(8) 0.0392(3) Uani 1 d . . . H62 H -0.4285 0.7650 0.1315 0.047 Uiso 1 calc R . . C63 C -0.48364(17) 0.67776(11) 0.17364(10) 0.0508(5) Uani 1 d . . . H63 H -0.5659 0.6936 0.1783 0.061 Uiso 1 calc R . . C64 C -0.44580(19) 0.61277(10) 0.19483(9) 0.0517(5) Uani 1 d . . . H64 H -0.5013 0.5844 0.2149 0.062 Uiso 1 calc R . . C65 C -0.32707(18) 0.58888(9) 0.18686(8) 0.0437(4) Uani 1 d . . . H65 H -0.3011 0.5441 0.2013 0.052 Uiso 1 calc R . . C66 C -0.24606(15) 0.63045(8) 0.15783(7) 0.0343(3) Uani 1 d . . . H66 H -0.1654 0.6134 0.1515 0.041 Uiso 1 calc R . . N7 N 0.13612(12) 0.74912(6) 0.14160(6) 0.0276(2) Uani 1 d . . . C71 C 0.12847(13) 0.69428(7) 0.17884(7) 0.0295(3) Uani 1 d . . . H71 H 0.0808 0.6553 0.1629 0.035 Uiso 1 calc R . . C72 C 0.18695(13) 0.69180(7) 0.23954(7) 0.0291(3) Uani 1 d . . . H72 H 0.1788 0.6520 0.2646 0.035 Uiso 1 calc R . . C73 C 0.25790(13) 0.74825(7) 0.26351(6) 0.0250(2) Uani 1 d . . . C74 C 0.26622(15) 0.80505(7) 0.22454(7) 0.0331(3) Uani 1 d . . . H74 H 0.3141 0.8445 0.2390 0.040 Uiso 1 calc R . . C75 C 0.20384(15) 0.80335(7) 0.16448(7) 0.0330(3) Uani 1 d . . . H75 H 0.2095 0.8426 0.1384 0.040 Uiso 1 calc R . . N8 N -0.05265(10) 0.75234(6) -0.05008(5) 0.0254(2) Uani 1 d . . . C81 C -0.09846(13) 0.69376(7) -0.07704(7) 0.0294(3) Uani 1 d . . . H81 H -0.0875 0.6519 -0.0539 0.035 Uiso 1 calc R . . C82 C -0.16115(14) 0.69130(7) -0.13708(7) 0.0301(3) Uani 1 d . . . H82 H -0.1933 0.6487 -0.1543 0.036 Uiso 1 calc R . . C83 C -0.17645(12) 0.75202(7) -0.17192(6) 0.0247(2) Uani 1 d . . . C84 C -0.12837(13) 0.81296(7) -0.14398(6) 0.0268(3) Uani 1 d . . . H84 H -0.1366 0.8555 -0.1662 0.032 Uiso 1 calc R . . C85 C -0.06837(13) 0.81091(7) -0.08336(6) 0.0268(3) Uani 1 d . . . H85 H -0.0370 0.8529 -0.0646 0.032 Uiso 1 calc R . . Cl1A Cl 0.48856(6) 0.40266(4) 0.21013(4) 0.0897(2) Uani 1 d DU . . C1A C 0.61275(16) 0.35202(10) 0.19109(9) 0.0490(4) Uani 1 d D . . C2A C 0.6293(2) 0.28641(12) 0.21545(9) 0.0567(5) Uani 1 d D . . H2A H 0.5732 0.2684 0.2423 0.068 Uiso 1 calc R . . C3A C 0.7289(2) 0.24730(12) 0.20012(11) 0.0619(6) Uani 1 d . . . H3A H 0.7424 0.2021 0.2169 0.074 Uiso 1 calc R . . C4A C 0.8086(2) 0.27357(14) 0.16060(11) 0.0626(6) Uani 1 d . . . H4A H 0.8765 0.2463 0.1498 0.075 Uiso 1 calc R . . C5A C 0.79027(19) 0.33936(12) 0.13667(10) 0.0580(5) Uani 1 d . . . H5A H 0.8458 0.3573 0.1095 0.070 Uiso 1 calc R . . C6A C 0.69201(18) 0.37933(11) 0.15187(10) 0.0540(5) Uani 1 d D . . H6A H 0.6792 0.4248 0.1356 0.065 Uiso 1 calc R . . Cl1B Cl 0.0467(3) 0.49924(8) 0.15256(10) 0.0724(8) Uani 0.407(4) d PDU A -1 C1B C 0.1177(4) 0.49762(10) 0.22899(19) 0.0479(12) Uani 0.407(4) d PDU A -1 C2B C 0.2472(7) 0.4989(3) 0.2405(5) 0.051(2) Uani 0.407(4) d PDU A -1 H2B H 0.2961 0.5006 0.2066 0.062 Uiso 0.407(4) calc PR A -1 C3B C 0.3058(7) 0.4976(3) 0.3008(4) 0.0604(16) Uani 0.407(4) d PDU A -1 H3B H 0.3950 0.4985 0.3087 0.072 Uiso 0.407(4) calc PR A -1 C4B C 0.2337(11) 0.4951(3) 0.3503(5) 0.076(2) Uani 0.407(4) d PDU A -1 H4B H 0.2738 0.4943 0.3920 0.092 Uiso 0.407(4) calc PR A -1 C5B C 0.1054(9) 0.4939(3) 0.3388(4) 0.081(2) Uani 0.407(4) d PDU A -1 H5B H 0.0564 0.4921 0.3727 0.097 Uiso 0.407(4) calc PR A -1 C6B C 0.0467(8) 0.4951(3) 0.2782(4) 0.066(2) Uani 0.407(4) d PDU A -1 H6B H -0.0425 0.4943 0.2703 0.080 Uiso 0.407(4) calc PR A -1 Cl1C Cl 0.3209(7) 0.49781(14) 0.3419(5) 0.127(3) Uani 0.381(9) d PDU B -2 C1C C 0.1983(7) 0.49215(19) 0.2821(4) 0.070(2) Uani 0.381(9) d PDU B -2 C2C C 0.0798(10) 0.4739(4) 0.2953(9) 0.078(3) Uani 0.381(9) d PDU B -2 H2C H 0.0658 0.4646 0.3371 0.094 Uiso 0.381(9) calc PR B -2 C3C C -0.0182(13) 0.4692(5) 0.2478(7) 0.076(3) Uani 0.381(9) d PDU B -2 H3C H -0.0998 0.4566 0.2569 0.091 Uiso 0.381(9) calc PR B -2 C4C C 0.0024(8) 0.4830(3) 0.1869(4) 0.0541(18) Uani 0.381(9) d PDU B -2 H4C H -0.0650 0.4799 0.1540 0.065 Uiso 0.381(9) calc PR B -2 C5C C 0.1209(10) 0.5012(3) 0.1740(5) 0.0509(18) Uani 0.381(9) d PDU B -2 H5C H 0.1351 0.5105 0.1322 0.061 Uiso 0.381(9) calc PR B -2 C6C C 0.2190(11) 0.5058(4) 0.2215(6) 0.067(3) Uani 0.381(9) d PDU B -2 H6C H 0.3007 0.5184 0.2125 0.080 Uiso 0.381(9) calc PR B -2 Cl1D Cl 0.2817(7) 0.4933(2) 0.3777(4) 0.0742(18) Uani 0.210(8) d PDU C -3 C1D C 0.1943(11) 0.4938(3) 0.3047(4) 0.049(3) Uani 0.210(8) d PDU C -3 C2D C 0.0656(12) 0.4853(8) 0.3003(15) 0.057(3) Uani 0.210(8) d PDU C -3 H2D H 0.0253 0.4792 0.3367 0.069 Uiso 0.210(8) calc PR C -3 C3D C -0.004(3) 0.4857(9) 0.2417(14) 0.079(4) Uani 0.210(8) d PDU C -3 H3D H -0.0926 0.4799 0.2383 0.095 Uiso 0.210(8) calc PR C -3 C4D C 0.052(3) 0.4943(7) 0.1889(10) 0.066(3) Uani 0.210(8) d PDU C -3 H4D H 0.0033 0.4944 0.1492 0.079 Uiso 0.210(8) calc PR C -3 C5D C 0.182(2) 0.5028(6) 0.1936(8) 0.055(3) Uani 0.210(8) d PDU C -3 H5D H 0.2213 0.5089 0.1570 0.065 Uiso 0.210(8) calc PR C -3 C6D C 0.253(2) 0.5026(6) 0.2519(9) 0.049(3) Uani 0.210(8) d PDU C -3 H6D H 0.3417 0.5085 0.2553 0.059 Uiso 0.210(8) calc PR C -3 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 Zn 0.02276(8) 0.02229(8) 0.01951(8) -0.00011(5) 0.00180(5) 0.00099(5) O1 0.0238(4) 0.0235(4) 0.0310(5) -0.0020(4) 0.0034(4) 0.0003(3) C1 0.0259(6) 0.0239(6) 0.0231(6) -0.0009(5) 0.0023(5) 0.0010(5) C11 0.0285(6) 0.0222(6) 0.0309(7) 0.0001(5) 0.0079(5) 0.0004(5) C12 0.0332(7) 0.0250(6) 0.0309(7) 0.0000(5) 0.0060(5) -0.0007(5) C13 0.0460(8) 0.0260(7) 0.0400(8) -0.0048(6) 0.0121(7) -0.0049(6) C14 0.0483(9) 0.0241(7) 0.0627(11) 0.0004(7) 0.0196(8) 0.0050(6) C15 0.0366(8) 0.0330(8) 0.0725(13) 0.0065(8) 0.0078(8) 0.0104(7) C16 0.0302(7) 0.0310(7) 0.0538(10) 0.0009(7) 0.0012(7) 0.0026(6) C2 0.0237(6) 0.0264(7) 0.0432(8) -0.0014(6) 0.0051(6) 0.0007(5) O3 0.0257(4) 0.0245(5) 0.0302(5) 0.0015(4) 0.0047(4) -0.0001(4) C3 0.0246(6) 0.0262(6) 0.0256(6) -0.0017(5) 0.0021(5) -0.0028(5) C31 0.0245(6) 0.0284(7) 0.0351(7) 0.0017(6) 0.0020(5) -0.0029(5) C32 0.0369(8) 0.0431(9) 0.0587(11) -0.0108(8) 0.0185(8) -0.0097(7) C33 0.0412(9) 0.0667(13) 0.0759(14) -0.0122(11) 0.0292(10) -0.0173(9) C34 0.0356(9) 0.0578(12) 0.0711(13) 0.0048(10) 0.0116(9) -0.0195(8) C35 0.0379(8) 0.0333(8) 0.0596(11) 0.0023(7) -0.0037(7) -0.0108(6) C36 0.0316(7) 0.0296(7) 0.0426(9) 0.0005(6) 0.0015(6) -0.0027(6) O4 0.0301(5) 0.0238(4) 0.0273(5) 0.0016(4) 0.0076(4) 0.0017(4) C4 0.0295(6) 0.0224(6) 0.0234(6) 0.0006(5) 0.0034(5) 0.0027(5) C41 0.0292(6) 0.0217(6) 0.0297(7) 0.0007(5) 0.0051(5) 0.0001(5) C42 0.0290(6) 0.0239(6) 0.0320(7) 0.0011(5) 0.0056(5) -0.0019(5) C43 0.0363(7) 0.0239(7) 0.0406(8) 0.0048(6) 0.0023(6) -0.0008(5) C44 0.0472(9) 0.0237(7) 0.0521(10) -0.0038(7) 0.0052(7) 0.0054(6) C45 0.0633(11) 0.0322(8) 0.0443(10) -0.0068(7) 0.0175(8) 0.0097(7) C46 0.0541(9) 0.0293(7) 0.0338(8) 0.0004(6) 0.0147(7) 0.0044(7) C5 0.0350(7) 0.0250(6) 0.0338(7) 0.0027(5) 0.0140(6) 0.0037(5) O6 0.0289(5) 0.0230(4) 0.0298(5) -0.0012(4) 0.0078(4) -0.0008(4) C6 0.0260(6) 0.0246(6) 0.0245(6) 0.0026(5) 0.0033(5) 0.0003(5) C61 0.0302(6) 0.0279(7) 0.0265(7) 0.0005(5) 0.0062(5) -0.0033(5) C62 0.0329(7) 0.0403(8) 0.0454(9) 0.0036(7) 0.0092(7) 0.0005(6) C63 0.0347(8) 0.0597(12) 0.0612(12) -0.0021(9) 0.0185(8) -0.0079(8) C64 0.0529(10) 0.0522(11) 0.0538(11) 0.0004(9) 0.0220(9) -0.0218(9) C65 0.0579(10) 0.0322(8) 0.0431(9) 0.0039(7) 0.0144(8) -0.0109(7) C66 0.0398(8) 0.0289(7) 0.0356(8) 0.0015(6) 0.0104(6) -0.0032(6) N7 0.0342(6) 0.0248(5) 0.0226(5) 0.0006(4) -0.0011(4) -0.0010(5) C71 0.0337(7) 0.0258(6) 0.0277(7) 0.0013(5) -0.0016(5) -0.0057(5) C72 0.0359(7) 0.0248(6) 0.0256(7) 0.0035(5) -0.0001(5) -0.0034(5) C73 0.0292(6) 0.0237(6) 0.0212(6) -0.0009(5) -0.0003(5) 0.0006(5) C74 0.0467(8) 0.0232(6) 0.0274(7) -0.0007(5) -0.0041(6) -0.0072(6) C75 0.0482(8) 0.0246(7) 0.0246(7) 0.0033(5) -0.0017(6) -0.0047(6) N8 0.0256(5) 0.0274(6) 0.0228(5) 0.0002(4) 0.0012(4) -0.0011(4) C81 0.0357(7) 0.0268(7) 0.0247(7) 0.0037(5) -0.0005(5) -0.0025(5) C82 0.0385(7) 0.0238(6) 0.0261(7) 0.0007(5) -0.0029(5) -0.0045(5) C83 0.0267(6) 0.0260(6) 0.0209(6) 0.0003(5) 0.0004(5) 0.0000(5) C84 0.0317(6) 0.0237(6) 0.0243(6) 0.0024(5) 0.0008(5) -0.0019(5) C85 0.0295(6) 0.0254(6) 0.0248(6) -0.0012(5) -0.0002(5) -0.0034(5) Cl1A 0.0558(3) 0.1017(5) 0.1147(6) -0.0244(4) 0.0231(3) 0.0205(3) C1A 0.0374(8) 0.0587(11) 0.0508(11) -0.0114(9) 0.0050(7) 0.0029(8) C2A 0.0613(12) 0.0707(14) 0.0399(10) 0.0039(9) 0.0136(9) -0.0077(10) C3A 0.0794(15) 0.0553(13) 0.0506(12) 0.0101(9) 0.0064(11) 0.0120(11) C4A 0.0582(12) 0.0770(15) 0.0541(12) -0.0023(11) 0.0132(10) 0.0184(11) C5A 0.0475(10) 0.0738(14) 0.0548(12) 0.0086(10) 0.0143(9) 0.0002(10) C6A 0.0483(10) 0.0528(11) 0.0597(12) 0.0052(9) 0.0022(9) -0.0040(8) Cl1B 0.0994(18) 0.0509(8) 0.0621(13) -0.0008(7) -0.0095(11) 0.0155(9) C1B 0.055(3) 0.030(2) 0.060(3) 0.0011(19) 0.011(2) 0.0055(18) C2B 0.057(5) 0.030(3) 0.071(5) 0.003(3) 0.024(4) 0.003(3) C3B 0.062(4) 0.035(2) 0.082(4) -0.012(3) 0.002(3) 0.003(2) C4B 0.108(5) 0.056(3) 0.059(4) -0.007(3) -0.014(4) 0.016(4) C5B 0.104(5) 0.075(4) 0.072(4) -0.001(3) 0.038(4) 0.002(3) C6B 0.061(4) 0.069(4) 0.073(5) 0.005(4) 0.023(3) 0.011(3) Cl1C 0.150(4) 0.0441(11) 0.167(7) -0.013(2) -0.061(5) 0.0089(15) C1C 0.083(4) 0.030(3) 0.094(5) -0.006(3) 0.005(5) 0.014(3) C2C 0.083(5) 0.064(5) 0.091(6) 0.002(4) 0.026(5) 0.030(4) C3C 0.069(4) 0.073(5) 0.093(5) 0.017(4) 0.038(4) 0.013(4) C4C 0.050(3) 0.054(3) 0.060(4) 0.006(3) 0.012(3) 0.002(3) C5C 0.048(4) 0.038(3) 0.067(4) 0.003(3) 0.008(4) 0.002(3) C6C 0.061(5) 0.035(3) 0.103(7) 0.002(4) 0.004(5) 0.001(3) Cl1D 0.105(3) 0.0418(15) 0.070(3) -0.0064(17) -0.013(3) 0.0047(16) C1D 0.062(5) 0.031(4) 0.056(5) -0.007(3) 0.020(4) 0.010(4) C2D 0.057(5) 0.058(6) 0.062(6) -0.001(5) 0.028(4) 0.018(5) C3D 0.073(6) 0.083(6) 0.082(6) 0.004(6) 0.010(5) 0.011(5) C4D 0.076(6) 0.064(6) 0.054(5) 0.000(5) 0.000(5) -0.001(5) C5D 0.065(6) 0.044(5) 0.053(5) 0.003(4) 0.004(5) 0.007(5) C6D 0.060(6) 0.035(5) 0.055(6) -0.001(4) 0.016(5) 0.002(5)