#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000099.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_4000099 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_name_systematic ; Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)nickel(II), clathrate wi ; _chemical_name_common Bis(dibenzoylmethanato)bis(2-methylpyridine)ni _chemical_formula_moiety [Ni(2-MePy)2(DBM)2]*4/3(benzene) _chemical_formula_sum 'C50 H44 N2 Ni O4' _chemical_formula_weight 795.58 _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 11.765(2) _cell_length_b 12.861(2) _cell_length_c 21.378(3) _cell_angle_alpha 98.920(10) _cell_angle_beta 99.230(10) _cell_angle_gamma 100.290(10) _cell_volume 3084.7(8) _cell_formula_units_Z 3 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used all data _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.285 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1254 _exptl_absorpt_coefficient_mu 0.519 _exptl_absorpt_correction_type SADABS _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_reflns_number 36830 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_sigmaI/netI 0.0682 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 28.81 _reflns_number_total 15850 _reflns_number_gt 9222 _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^)+(0.0427P)^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_number_reflns 15850 _refine_ls_number_parameters 860 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0918 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0897 _refine_ls_wR_factor_gt 0.0798 _refine_ls_goodness_of_fit_ref 0.877 _refine_ls_restrained_S_all 0.877 _refine_ls_shift/su_max 0.059 _refine_ls_shift/su_mean 0.002 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 Ni1A Ni 0.407777(19) 0.847912(19) 0.712072(10) 0.03519(7) Uani 1 d . . . O1A O 0.27102(10) 0.89364(10) 0.74610(5) 0.0376(3) Uani 1 d . . . C1A C 0.18414(14) 0.91992(13) 0.71366(7) 0.0292(4) Uani 1 d . . . C11A C 0.08465(14) 0.93260(13) 0.74840(7) 0.0308(4) Uani 1 d . . . C12A C 0.08360(16) 0.89522(14) 0.80622(8) 0.0362(4) Uani 1 d . . . H12A H 0.1458 0.8633 0.8231 0.043 Uiso 1 calc R . . C13A C -0.00719(17) 0.90413(16) 0.83929(8) 0.0443(5) Uani 1 d . . . H13A H -0.0067 0.8783 0.8786 0.053 Uiso 1 calc R . . C14A C -0.09785(17) 0.94997(17) 0.81578(9) 0.0501(5) Uani 1 d . . . H14A H -0.1608 0.9546 0.8382 0.060 Uiso 1 calc R . . C15A C -0.09679(17) 0.98906(18) 0.75959(9) 0.0520(5) Uani 1 d . . . H15A H -0.1585 1.0222 0.7436 0.062 Uiso 1 calc R . . C16A C -0.00684(16) 0.98062(16) 0.72614(9) 0.0429(5) Uani 1 d . . . H16A H -0.0074 1.0080 0.6873 0.051 Uiso 1 calc R . . C2A C 0.17707(15) 0.93792(14) 0.65035(8) 0.0352(4) Uani 1 d . . . H2A H 0.1058 0.9536 0.6301 0.042 Uiso 1 calc R . . O3A O 0.36275(10) 0.90862(10) 0.63301(5) 0.0364(3) Uani 1 d . . . C3A C 0.26603(14) 0.93472(13) 0.61469(7) 0.0288(4) Uani 1 d . . . C31A C 0.25238(14) 0.96352(13) 0.54855(7) 0.0302(4) Uani 1 d . . . C32A C 0.16624(16) 1.01608(14) 0.52459(8) 0.0384(4) Uani 1 d . . . H32A H 0.1093 1.0320 0.5495 0.046 Uiso 1 calc R . . C33A C 0.16261(18) 1.04552(16) 0.46473(9) 0.0466(5) Uani 1 d . . . H33A H 0.1040 1.0823 0.4491 0.056 Uiso 1 calc R . . C34A C 0.24355(18) 1.02174(16) 0.42772(9) 0.0479(5) Uani 1 d . . . H34A H 0.2411 1.0420 0.3867 0.057 Uiso 1 calc R . . C35A C 0.32802(18) 0.96829(16) 0.45072(8) 0.0477(5) Uani 1 d . . . H35A H 0.3835 0.9511 0.4251 0.057 Uiso 1 calc R . . C36A C 0.33315(16) 0.93941(15) 0.51043(8) 0.0380(4) Uani 1 d . . . H36A H 0.3922 0.9028 0.5257 0.046 Uiso 1 calc R . . O4A O 0.54178(10) 0.80161(10) 0.67379(5) 0.0411(3) Uani 1 d . . . C4A C 0.61772(14) 0.75592(13) 0.70070(8) 0.0320(4) Uani 1 d . . . C41A C 0.70537(15) 0.72486(13) 0.66110(8) 0.0353(4) Uani 1 d . . . C42A C 0.67575(17) 0.70961(15) 0.59439(9) 0.0433(5) Uani 1 d . . . H42A H 0.6011 0.7196 0.5747 0.052 Uiso 1 calc R . . C43A C 0.7531(2) 0.68002(17) 0.55605(10) 0.0545(5) Uani 1 d . . . H43A H 0.7311 0.6682 0.5104 0.065 Uiso 1 calc R . . C44A C 0.8625(2) 0.66775(18) 0.58452(11) 0.0619(6) Uani 1 d . . . H44A H 0.9163 0.6480 0.5584 0.074 Uiso 1 calc R . . C45A C 0.89379(19) 0.68391(19) 0.65037(11) 0.0646(6) Uani 1 d . . . H45A H 0.9694 0.6758 0.6698 0.078 Uiso 1 calc R . . C46A C 0.81561(17) 0.71198(17) 0.68862(10) 0.0501(5) Uani 1 d . . . H46A H 0.8378 0.7225 0.7342 0.060 Uiso 1 calc R . . C5A C 0.62338(15) 0.73096(14) 0.76241(8) 0.0360(4) Uani 1 d . . . H5A H 0.6870 0.6996 0.7780 0.043 Uiso 1 calc R . . O6A O 0.45399(10) 0.78660(10) 0.79004(5) 0.0410(3) Uani 1 d . . . C6A C 0.54420(15) 0.74784(13) 0.80330(8) 0.0315(4) Uani 1 d . . . C61A C 0.56274(15) 0.71604(13) 0.86809(7) 0.0322(4) Uani 1 d . . . C62A C 0.67319(16) 0.71364(14) 0.90157(8) 0.0369(4) Uani 1 d . . . H62A H 0.7403 0.7305 0.8827 0.044 Uiso 1 calc R . . C63A C 0.68657(17) 0.68694(15) 0.96216(8) 0.0433(5) Uani 1 d . . . H63A H 0.7629 0.6866 0.9847 0.052 Uiso 1 calc R . . C64A C 0.59108(19) 0.66100(17) 0.98986(9) 0.0505(5) Uani 1 d . . . H64A H 0.6008 0.6424 1.0314 0.061 Uiso 1 calc R . . C65A C 0.48055(19) 0.6621(2) 0.95709(10) 0.0616(6) Uani 1 d . . . H65A H 0.4137 0.6430 0.9758 0.074 Uiso 1 calc R . . C66A C 0.46662(17) 0.69085(17) 0.89695(9) 0.0506(5) Uani 1 d . . . H66A H 0.3903 0.6933 0.8753 0.061 Uiso 1 calc R . . N7A N 0.52702(13) 1.00272(12) 0.75463(7) 0.0402(4) Uani 1 d . . . C71A C 0.58346(16) 1.04530(16) 0.71070(9) 0.0444(5) Uani 1 d . . . H71A H 0.5617 1.0094 0.6669 0.053 Uiso 1 calc R . . C72A C 0.66929(18) 1.13639(17) 0.72602(10) 0.0500(5) Uani 1 d . . . H72A H 0.7048 1.1641 0.6935 0.060 Uiso 1 calc R . . C73A C 0.7038(2) 1.18776(17) 0.78969(10) 0.0556(5) Uani 1 d . . . H73A H 0.7649 1.2505 0.8021 0.067 Uiso 1 calc R . . C74A C 0.64807(19) 1.14625(17) 0.83452(10) 0.0538(5) Uani 1 d . . . H74A H 0.6707 1.1803 0.8786 0.065 Uiso 1 calc R . . C75A C 0.55900(17) 1.05497(16) 0.81617(9) 0.0448(5) Uani 1 d . . . C76A C 0.49484(19) 1.01213(18) 0.86502(9) 0.0563(6) Uani 1 d . . . H76A H 0.4127 0.9800 0.8446 0.084 Uiso 1 calc R . . H76B H 0.4974 1.0711 0.9006 0.084 Uiso 1 calc R . . H76C H 0.5325 0.9573 0.8817 0.084 Uiso 1 calc R . . N8A N 0.29554(13) 0.69315(12) 0.65967(7) 0.0415(4) Uani 1 d . . . C81A C 0.30595(19) 0.67032(17) 0.59674(9) 0.0530(5) Uani 1 d . . . H81A H 0.3630 0.7182 0.5823 0.064 Uiso 1 calc R . . C82A C 0.2401(2) 0.58358(19) 0.55322(11) 0.0694(7) Uani 1 d . . . H82A H 0.2506 0.5710 0.5097 0.083 Uiso 1 calc R . . C83A C 0.1582(2) 0.5152(2) 0.57449(12) 0.0764(7) Uani 1 d . . . H83A H 0.1099 0.4544 0.5451 0.092 Uiso 1 calc R . . C84A C 0.1446(2) 0.53249(18) 0.63678(11) 0.0613(6) Uani 1 d . . . H84A H 0.0879 0.4843 0.6513 0.074 Uiso 1 calc R . . C85A C 0.21601(18) 0.62307(17) 0.67947(10) 0.0500(5) Uani 1 d . . . C86A C 0.2044(2) 0.64231(19) 0.74728(10) 0.0629(6) Uani 1 d . . . H86A H 0.2723 0.6964 0.7726 0.094 Uiso 1 calc R . . H86B H 0.2011 0.5750 0.7637 0.094 Uiso 1 calc R . . H86C H 0.1319 0.6684 0.7509 0.094 Uiso 1 calc R . . Ni1B Ni 0.0000 0.5000 1.0000 0.03370(8) Uani 1 d S . . O1B O 0.07817(10) 0.64719(9) 0.99225(6) 0.0379(3) Uani 1 d . . . C1B C 0.06855(14) 0.73568(13) 1.02428(7) 0.0289(4) Uani 1 d . . . C11B C 0.14193(15) 0.83368(13) 1.00932(7) 0.0297(4) Uani 1 d . . . C12B C 0.23384(16) 0.82150(14) 0.97788(8) 0.0393(4) Uani 1 d . . . H12B H 0.2486 0.7516 0.9657 0.047 Uiso 1 calc R . . C13B C 0.30494(18) 0.90956(16) 0.96386(10) 0.0507(5) Uani 1 d . . . H13B H 0.3694 0.9002 0.9435 0.061 Uiso 1 calc R . . C14B C 0.28200(19) 1.01090(16) 0.97955(9) 0.0507(5) Uani 1 d . . . H14B H 0.3306 1.0714 0.9700 0.061 Uiso 1 calc R . . C15B C 0.18889(19) 1.02391(15) 1.00897(9) 0.0502(5) Uani 1 d . . . H15B H 0.1718 1.0934 1.0188 0.060 Uiso 1 calc R . . C16B C 0.11937(16) 0.93615(14) 1.02445(8) 0.0395(4) Uani 1 d . . . H16B H 0.0559 0.9462 1.0456 0.047 Uiso 1 calc R . . C2B C -0.00392(14) 0.74677(13) 1.06951(8) 0.0313(4) Uani 1 d . . . H2B H 0.0029 0.8168 1.0937 0.038 Uiso 1 calc R . . O3B O -0.09879(10) 0.56471(9) 1.05754(5) 0.0353(3) Uani 1 d . . . C3B C -0.08580(14) 0.66322(13) 1.08212(7) 0.0283(4) Uani 1 d . . . C31B C -0.17196(14) 0.68784(13) 1.12459(7) 0.0282(4) Uani 1 d . . . C32B C -0.18909(15) 0.79152(14) 1.14429(8) 0.0355(4) Uani 1 d . . . H32B H -0.1415 0.8511 1.1332 0.043 Uiso 1 calc R . . C33B C -0.27492(16) 0.80828(15) 1.17986(9) 0.0431(5) Uani 1 d . . . H33B H -0.2863 0.8792 1.1927 0.052 Uiso 1 calc R . . C34B C -0.34373(17) 0.72297(16) 1.19675(9) 0.0462(5) Uani 1 d . . . H34B H -0.4025 0.7347 1.2212 0.055 Uiso 1 calc R . . C35B C -0.32693(17) 0.62002(16) 1.17801(9) 0.0459(5) Uani 1 d . . . H35B H -0.3738 0.5610 1.1900 0.055 Uiso 1 calc R . . C36B C -0.24242(15) 0.60246(14) 1.14202(8) 0.0357(4) Uani 1 d . . . H36B H -0.2323 0.5312 1.1290 0.043 Uiso 1 calc R . . N7B N -0.1419(3) 0.4889(2) 0.91779(15) 0.0382(7) Uani 0.824(4) d P A -1 C71B C -0.2485(2) 0.4457(2) 0.92786(13) 0.0428(6) Uani 0.824(4) d P A -1 H71B H -0.2530 0.4286 0.9692 0.051 Uiso 0.824(4) calc PR A -1 C72B C -0.3513(2) 0.42432(19) 0.88317(12) 0.0502(8) Uani 0.824(4) d P A -1 H72B H -0.4243 0.3931 0.8930 0.060 Uiso 0.824(4) calc PR A -1 C73B C -0.3448(3) 0.4499(3) 0.82326(16) 0.0510(8) Uani 0.824(4) d P A -1 H73B H -0.4136 0.4354 0.7906 0.061 Uiso 0.824(4) calc PR A -1 C74B C -0.2382(3) 0.4964(2) 0.81143(17) 0.0493(7) Uani 0.824(4) d P A -1 H74B H -0.2331 0.5155 0.7706 0.059 Uiso 0.824(4) calc PR A -1 C75B C -0.1370(3) 0.51591(19) 0.85934(13) 0.0424(7) Uani 0.824(4) d P A -1 C76B C -0.0213(3) 0.5681(2) 0.84689(14) 0.0558(8) Uani 0.824(4) d P A -1 H76D H 0.0133 0.6321 0.8804 0.084 Uiso 0.824(4) calc PR A -1 H76E H -0.0328 0.5892 0.8046 0.084 Uiso 0.824(4) calc PR A -1 H76F H 0.0317 0.5173 0.8475 0.084 Uiso 0.824(4) calc PR A -1 N7C N -0.1230(13) 0.5006(12) 0.9044(7) 0.027(3) Uiso 0.176(4) d P A -2 C71C C -0.0640(13) 0.5396(10) 0.8627(5) 0.028(3) Uiso 0.176(4) d P A -2 H71C H 0.0186 0.5666 0.8748 0.033 Uiso 0.176(4) calc PR A -2 C72C C -0.1235(10) 0.5413(9) 0.7996(5) 0.046(3) Uiso 0.176(4) d P A -2 H72C H -0.0810 0.5721 0.7704 0.055 Uiso 0.176(4) calc PR A -2 C73C C -0.2360(12) 0.5010(11) 0.7816(7) 0.040(3) Uiso 0.176(4) d P A -2 H73C H -0.2756 0.4995 0.7390 0.048 Uiso 0.176(4) calc PR A -2 C74C C -0.2933(16) 0.4626(15) 0.8237(9) 0.040(4) Uiso 0.176(4) d P A -2 H74C H -0.3757 0.4350 0.8106 0.049 Uiso 0.176(4) calc PR A -2 C75C C -0.2411(10) 0.4600(8) 0.8861(5) 0.034(3) Uiso 0.176(4) d P A -2 C76C C -0.3030(11) 0.4174(9) 0.9351(5) 0.037(3) Uiso 0.176(4) d P A -2 H76G H -0.2785 0.3511 0.9434 0.055 Uiso 0.176(4) calc PR A -2 H76H H -0.3883 0.4021 0.9190 0.055 Uiso 0.176(4) calc PR A -2 H76I H -0.2832 0.4710 0.9753 0.055 Uiso 0.176(4) calc PR A -2 C1D C -0.5519(2) 0.5810(2) 1.40281(15) 0.0899(9) Uani 1 d . . . H1D H -0.6109 0.5286 1.4125 0.108 Uiso 1 calc R . . C2D C -0.5401(2) 0.6861(2) 1.42861(13) 0.0823(8) Uani 1 d . . . H2D H -0.5897 0.7070 1.4571 0.099 Uiso 1 calc R . . C3D C -0.4583(2) 0.7615(2) 1.41407(13) 0.0727(7) Uani 1 d . . . H3D H -0.4509 0.8353 1.4319 0.087 Uiso 1 calc R . . C4D C -0.3866(2) 0.7316(2) 1.37396(13) 0.0774(7) Uani 1 d . . . H4D H -0.3295 0.7849 1.3635 0.093 Uiso 1 calc R . . C5D C -0.3960(2) 0.6256(2) 1.34852(11) 0.0741(7) Uani 1 d . . . H5D H -0.3445 0.6052 1.3211 0.089 Uiso 1 calc R . . C6D C -0.4790(3) 0.5494(2) 1.36256(13) 0.0772(8) Uani 1 d . . . H6D H -0.4866 0.4755 1.3448 0.093 Uiso 1 calc R . . C1E C -0.0430(14) 0.7593(14) 1.3673(14) 0.101(8) Uani 0.552(15) d P B -1 H1E H -0.1070 0.7901 1.3774 0.121 Uiso 0.552(15) calc PR B -1 C2E C 0.0369(15) 0.7477(12) 1.4178(6) 0.078(6) Uani 0.552(15) d P B -1 H2E H 0.0309 0.7695 1.4615 0.093 Uiso 0.552(15) calc PR B -1 C3E C 0.1262(19) 0.7023(15) 1.4006(10) 0.086(8) Uani 0.552(15) d P B -1 H3E H 0.1888 0.6962 1.4331 0.103 Uiso 0.552(15) calc PR B -1 C4E C 0.1267(15) 0.6655(16) 1.3374(11) 0.084(5) Uani 0.552(15) d P B -1 H4E H 0.1843 0.6262 1.3265 0.101 Uiso 0.552(15) calc PR B -1 C5E C 0.0437(16) 0.6846(14) 1.2883(8) 0.076(4) Uani 0.552(15) d P B -1 H5E H 0.0468 0.6647 1.2440 0.091 Uiso 0.552(15) calc PR B -1 C6E C -0.0406(19) 0.7329(16) 1.3072(9) 0.076(6) Uani 0.552(15) d P B -1 H6E H -0.0992 0.7476 1.2757 0.091 Uiso 0.552(15) calc PR B -1 C1F C -0.0140(16) 0.7584(12) 1.4093(10) 0.064(4) Uani 0.448(15) d P B -2 H1F H -0.0500 0.7820 1.4441 0.076 Uiso 0.448(15) calc PR B -2 C2F C 0.0797(18) 0.7134(15) 1.4233(12) 0.072(5) Uani 0.448(15) d P B -2 H2F H 0.1109 0.7132 1.4671 0.087 Uiso 0.448(15) calc PR B -2 C3F C 0.130(2) 0.6692(17) 1.3770(14) 0.080(6) Uani 0.448(15) d P B -2 H3F H 0.1934 0.6348 1.3876 0.096 Uiso 0.448(15) calc PR B -2 C4F C 0.0878(16) 0.6739(12) 1.3132(10) 0.071(6) Uani 0.448(15) d P B -2 H4F H 0.1253 0.6458 1.2802 0.085 Uiso 0.448(15) calc PR B -2 C5F C -0.008(2) 0.719(2) 1.2976(12) 0.080(8) Uani 0.448(15) d P B -2 H5F H -0.0416 0.7173 1.2537 0.096 Uiso 0.448(15) calc PR B -2 C6F C -0.0602(16) 0.7727(16) 1.3518(11) 0.059(3) Uani 0.448(15) d P B -2 H6F H -0.1202 0.8126 1.3448 0.071 Uiso 0.448(15) calc PR B -2 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 Ni1A 0.03194(13) 0.05141(16) 0.03105(12) 0.01836(10) 0.01110(9) 0.01816(11) O1A 0.0341(7) 0.0565(8) 0.0314(6) 0.0189(6) 0.0114(5) 0.0197(6) C1A 0.0300(9) 0.0281(9) 0.0289(8) 0.0037(7) 0.0044(7) 0.0074(7) C11A 0.0304(9) 0.0339(9) 0.0272(8) 0.0012(7) 0.0066(7) 0.0073(8) C12A 0.0377(10) 0.0420(11) 0.0299(9) 0.0051(8) 0.0079(8) 0.0115(9) C13A 0.0459(12) 0.0564(13) 0.0314(9) 0.0038(8) 0.0144(8) 0.0106(10) C14A 0.0393(11) 0.0710(15) 0.0397(11) -0.0039(10) 0.0164(9) 0.0148(11) C15A 0.0427(12) 0.0729(15) 0.0454(11) 0.0057(10) 0.0089(9) 0.0298(11) C16A 0.0429(11) 0.0546(12) 0.0365(10) 0.0097(9) 0.0101(8) 0.0210(10) C2A 0.0309(9) 0.0489(11) 0.0303(9) 0.0129(8) 0.0062(7) 0.0151(8) O3A 0.0324(7) 0.0526(8) 0.0322(6) 0.0180(6) 0.0109(5) 0.0169(6) C3A 0.0318(9) 0.0292(9) 0.0249(8) 0.0056(7) 0.0045(7) 0.0056(7) C31A 0.0314(9) 0.0307(9) 0.0271(8) 0.0072(7) 0.0042(7) 0.0024(8) C32A 0.0395(10) 0.0442(11) 0.0344(9) 0.0127(8) 0.0069(8) 0.0124(9) C33A 0.0504(12) 0.0525(12) 0.0407(10) 0.0201(9) 0.0028(9) 0.0164(10) C34A 0.0551(13) 0.0571(13) 0.0321(10) 0.0197(9) 0.0054(9) 0.0063(11) C35A 0.0513(12) 0.0650(14) 0.0325(10) 0.0153(9) 0.0163(9) 0.0145(11) C36A 0.0398(10) 0.0459(11) 0.0317(9) 0.0120(8) 0.0076(8) 0.0132(9) O4A 0.0384(7) 0.0579(8) 0.0386(7) 0.0218(6) 0.0161(6) 0.0216(7) C4A 0.0282(9) 0.0305(9) 0.0365(9) 0.0057(7) 0.0057(7) 0.0052(8) C41A 0.0358(10) 0.0305(10) 0.0406(10) 0.0050(8) 0.0116(8) 0.0074(8) C42A 0.0440(11) 0.0501(12) 0.0423(10) 0.0129(9) 0.0151(9) 0.0174(10) C43A 0.0685(15) 0.0597(14) 0.0429(11) 0.0084(10) 0.0235(11) 0.0236(12) C44A 0.0573(14) 0.0732(16) 0.0629(14) 0.0020(12) 0.0308(12) 0.0257(13) C45A 0.0413(12) 0.0854(18) 0.0671(15) -0.0030(13) 0.0133(11) 0.0256(12) C46A 0.0370(11) 0.0619(14) 0.0480(11) -0.0058(10) 0.0076(9) 0.0159(10) C5A 0.0347(10) 0.0409(10) 0.0354(9) 0.0081(8) 0.0056(8) 0.0159(8) O6A 0.0345(7) 0.0610(9) 0.0385(7) 0.0241(6) 0.0119(5) 0.0215(6) C6A 0.0303(9) 0.0305(9) 0.0335(9) 0.0075(7) 0.0034(7) 0.0073(8) C61A 0.0367(10) 0.0304(9) 0.0303(9) 0.0058(7) 0.0023(7) 0.0126(8) C62A 0.0365(10) 0.0357(10) 0.0382(10) 0.0067(8) 0.0036(8) 0.0104(8) C63A 0.0456(12) 0.0452(12) 0.0369(10) 0.0088(8) -0.0062(9) 0.0151(9) C64A 0.0602(14) 0.0615(14) 0.0353(10) 0.0202(9) 0.0055(10) 0.0207(11) C65A 0.0510(13) 0.0998(19) 0.0482(12) 0.0393(12) 0.0180(10) 0.0237(13) C66A 0.0381(11) 0.0794(15) 0.0422(11) 0.0268(10) 0.0072(9) 0.0203(11) N7A 0.0388(9) 0.0531(10) 0.0350(8) 0.0154(7) 0.0095(7) 0.0175(8) C71A 0.0410(11) 0.0564(13) 0.0409(10) 0.0178(9) 0.0117(9) 0.0125(10) C72A 0.0516(13) 0.0519(13) 0.0545(13) 0.0202(10) 0.0200(10) 0.0141(11) C73A 0.0584(14) 0.0466(13) 0.0613(14) 0.0063(11) 0.0136(11) 0.0110(11) C74A 0.0592(14) 0.0490(13) 0.0511(12) 0.0061(10) 0.0094(11) 0.0100(11) C75A 0.0502(12) 0.0558(13) 0.0379(10) 0.0145(9) 0.0153(9) 0.0249(11) C76A 0.0660(14) 0.0702(15) 0.0407(11) 0.0159(10) 0.0214(10) 0.0202(12) N8A 0.0385(9) 0.0479(10) 0.0481(9) 0.0225(8) 0.0163(7) 0.0165(8) C81A 0.0639(14) 0.0508(13) 0.0476(12) 0.0083(10) 0.0103(10) 0.0222(11) C82A 0.096(2) 0.0636(16) 0.0513(13) 0.0089(12) 0.0256(13) 0.0160(15) C83A 0.092(2) 0.0631(17) 0.0724(17) 0.0070(13) 0.0317(15) 0.0039(15) C84A 0.0710(16) 0.0483(14) 0.0648(14) 0.0074(11) 0.0238(12) 0.0066(12) C85A 0.0484(12) 0.0564(14) 0.0560(12) 0.0226(11) 0.0196(10) 0.0203(11) C86A 0.0578(14) 0.0786(17) 0.0569(13) 0.0246(12) 0.0171(11) 0.0107(13) Ni1B 0.03748(19) 0.02445(17) 0.04678(19) 0.01047(14) 0.02269(15) 0.01006(14) O1B 0.0453(7) 0.0258(6) 0.0505(7) 0.0095(5) 0.0269(6) 0.0104(6) C1B 0.0293(9) 0.0281(9) 0.0310(8) 0.0095(7) 0.0047(7) 0.0075(7) C11B 0.0342(9) 0.0285(9) 0.0263(8) 0.0066(7) 0.0065(7) 0.0042(8) C12B 0.0443(11) 0.0329(10) 0.0463(10) 0.0123(8) 0.0192(9) 0.0090(9) C13B 0.0503(12) 0.0482(13) 0.0604(13) 0.0183(10) 0.0274(10) 0.0061(10) C14B 0.0586(14) 0.0358(11) 0.0569(12) 0.0158(9) 0.0189(10) -0.0047(10) C15B 0.0645(14) 0.0298(10) 0.0569(12) 0.0074(9) 0.0212(11) 0.0034(10) C16B 0.0476(11) 0.0318(10) 0.0401(10) 0.0049(8) 0.0166(9) 0.0055(9) C2B 0.0345(9) 0.0260(9) 0.0338(9) 0.0033(7) 0.0117(7) 0.0046(8) O3B 0.0418(7) 0.0260(6) 0.0452(7) 0.0093(5) 0.0227(6) 0.0105(6) C3B 0.0299(9) 0.0308(9) 0.0264(8) 0.0072(7) 0.0046(7) 0.0114(8) C31B 0.0274(9) 0.0312(9) 0.0266(8) 0.0059(7) 0.0051(7) 0.0071(7) C32B 0.0345(10) 0.0343(10) 0.0386(10) 0.0048(8) 0.0116(8) 0.0073(8) C33B 0.0444(11) 0.0390(11) 0.0468(11) -0.0021(8) 0.0163(9) 0.0135(9) C34B 0.0420(11) 0.0502(12) 0.0510(11) 0.0031(9) 0.0258(9) 0.0123(10) C35B 0.0441(11) 0.0458(12) 0.0537(12) 0.0128(9) 0.0261(9) 0.0071(9) C36B 0.0385(10) 0.0342(10) 0.0380(9) 0.0076(8) 0.0138(8) 0.0104(8) N7B 0.0433(16) 0.0308(13) 0.0496(18) 0.0141(11) 0.0242(13) 0.0120(11) C71B 0.0424(16) 0.0378(14) 0.0528(16) 0.0095(11) 0.0203(13) 0.0095(12) C72B 0.0418(15) 0.0447(15) 0.0642(18) 0.0064(12) 0.0195(13) 0.0043(12) C73B 0.050(2) 0.0488(18) 0.0531(18) 0.0080(12) 0.0092(16) 0.0096(16) C74B 0.0540(19) 0.0480(17) 0.053(2) 0.0143(15) 0.0189(17) 0.0192(14) C75B 0.0476(18) 0.0343(14) 0.0500(17) 0.0100(11) 0.0178(13) 0.0120(12) C76B 0.0527(18) 0.0623(19) 0.0638(18) 0.0293(15) 0.0270(15) 0.0128(14) C1D 0.0781(19) 0.0612(18) 0.131(3) 0.0157(17) 0.0432(18) -0.0006(15) C2D 0.0675(18) 0.076(2) 0.105(2) 0.0021(16) 0.0356(16) 0.0150(16) C3D 0.0624(16) 0.0528(15) 0.0951(19) -0.0014(13) 0.0105(14) 0.0091(13) C4D 0.0707(18) 0.0702(19) 0.0882(19) 0.0188(15) 0.0203(15) -0.0010(15) C5D 0.0841(19) 0.086(2) 0.0577(15) 0.0081(14) 0.0253(13) 0.0264(17) C6D 0.097(2) 0.0475(15) 0.0806(18) 0.0009(13) 0.0067(16) 0.0175(15) C1E 0.070(6) 0.054(5) 0.17(2) 0.030(11) -0.018(10) 0.032(4) C2E 0.079(14) 0.077(11) 0.054(6) -0.009(6) -0.003(8) -0.010(8) C3E 0.058(9) 0.083(11) 0.100(16) 0.033(11) -0.019(9) -0.012(9) C4E 0.057(7) 0.093(6) 0.103(14) 0.026(10) 0.016(8) 0.013(5) C5E 0.088(10) 0.074(6) 0.063(7) 0.022(6) 0.021(6) -0.004(6) C6E 0.101(10) 0.046(4) 0.068(13) 0.009(7) -0.021(9) 0.015(6) C1F 0.069(10) 0.057(5) 0.072(8) 0.026(6) 0.005(8) 0.026(7) C2F 0.061(12) 0.063(7) 0.081(8) 0.013(6) -0.011(7) 0.006(7) C3F 0.046(6) 0.077(10) 0.107(19) 0.000(10) -0.004(10) 0.021(6) C4F 0.073(15) 0.068(7) 0.074(15) 0.015(10) 0.038(11) -0.001(10) C5F 0.102(17) 0.082(17) 0.042(5) 0.005(8) 0.023(9) -0.021(11) C6F 0.054(6) 0.052(6) 0.081(9) 0.031(6) 0.007(6) 0.031(4)