#------------------------------------------------------------------------------ #$Date: 2011-01-03 13:48:23 +0100 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000441.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_4000441 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'C152 H220 N16 O10 Zn4' _chemical_formula_weight 2692.92 _chemical_name_common '(11a) Zn(DIP)2(MeIm)2' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 91.914(3) _cell_angle_beta 93.064(3) _cell_angle_gamma 114.479(3) _cell_formula_units_Z 2 _cell_length_a 19.631(3) _cell_length_b 19.768(3) _cell_length_c 21.383(4) _cell_measurement_temperature 168(2) _cell_volume 7527(2) _diffrn_ambient_temperature 168(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0416 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 34268 _diffrn_reflns_theta_max 23.30 _diffrn_reflns_theta_min 1.44 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 0.690 _exptl_absorpt_correction_T_max ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_crystal_colour 'colorless w' _exptl_crystal_density_diffrn 1.188 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 2888 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.1 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1639 _refine_ls_number_reflns 21514 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0579 _refine_ls_R_factor_gt 0.0405 _refine_ls_shift/su_max 0.016 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+5.4367P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1023 _refine_ls_wR_factor_ref 0.1088 _reflns_number_gt 16428 _reflns_number_total 21514 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'NONE' changed to 'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000441 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Zn1 Zn 0.78313(2) 0.39369(2) 0.930590(16) 0.03088(10) Uani 1 1 d . . . Zn2 Zn 0.80551(2) 0.92747(2) 0.079509(17) 0.03361(10) Uani 1 1 d . . . Zn3 Zn 0.80907(2) 0.43609(2) 0.449114(16) 0.03252(10) Uani 1 1 d . . . Zn4 Zn 0.21003(2) 0.09420(2) 0.394108(17) 0.03383(10) Uani 1 1 d . . . N1 N 0.84561(15) 0.40449(15) 1.01170(11) 0.0343(6) Uani 1 1 d . . . N2 N 0.89820(15) 0.43210(15) 1.10762(11) 0.0376(7) Uani 1 1 d . . . N3 N 0.72079(15) 0.28439(14) 0.90693(12) 0.0378(7) Uani 1 1 d . . . N4 N 0.66981(16) 0.16237(15) 0.90212(13) 0.0410(7) Uani 1 1 d . . . N5 N 0.87604(15) 0.91893(15) 0.01655(12) 0.0354(6) Uani 1 1 d . . . N6 N 0.93960(15) 0.94015(17) -0.06732(12) 0.0418(7) Uani 1 1 d . . . N7 N 0.72671(15) 0.82003(14) 0.07840(12) 0.0364(7) Uani 1 1 d . . . N8 N 0.65463(16) 0.71248(15) 0.11290(15) 0.0463(8) Uani 1 1 d . . . N9 N 0.72615(15) 0.33064(15) 0.44796(12) 0.0380(7) Uani 1 1 d . . . N10 N 0.64728(16) 0.21589(16) 0.41983(15) 0.0508(8) Uani 1 1 d . . . N11 N 0.88439(15) 0.43817(15) 0.51824(12) 0.0361(6) Uani 1 1 d . . . N12 N 0.94703(15) 0.46164(16) 0.61020(12) 0.0393(7) Uani 1 1 d . . . N13 N 0.27119(16) 0.20549(15) 0.39664(12) 0.0391(7) Uani 1 1 d . . . N14 N 0.33196(16) 0.31733(15) 0.36456(14) 0.0436(7) Uani 1 1 d . . . N15 N 0.14859(15) 0.08091(15) 0.47071(12) 0.0380(7) Uani 1 1 d . . . N16 N 0.09962(16) 0.05089(16) 0.56087(12) 0.0411(7) Uani 1 1 d . . . O1 O 0.71438(11) 0.44012(11) 0.93843(9) 0.0307(5) Uani 1 1 d . . . O2 O 0.85806(12) 0.43537(11) 0.87177(9) 0.0335(5) Uani 1 1 d . . . O3 O 0.77786(13) 0.99766(13) 0.03888(10) 0.0435(6) Uani 1 1 d . . . O4 O 0.85408(13) 0.94905(12) 0.16257(10) 0.0416(6) Uani 1 1 d . . . O5 O 0.85503(12) 0.44324(11) 0.37125(9) 0.0330(5) Uani 1 1 d . . . O6 O 0.77523(13) 0.50402(13) 0.48680(10) 0.0425(6) Uani 1 1 d . . . O7 O 0.14631(13) 0.07052(12) 0.31874(10) 0.0401(6) Uani 1 1 d . . . O8 O 0.26978(12) 0.03743(11) 0.40160(9) 0.0328(5) Uani 1 1 d . . . O9 O 0.62007(13) 0.39059(12) 0.83735(10) 0.0436(6) Uani 1 1 d . . . H9A H 0.6386 0.4198 0.8693 0.065 Uiso 1 1 calc R . . O10 O 0.38311(13) 0.10848(12) 0.33408(11) 0.0436(6) Uani 1 1 d . . . H10A H 0.3499 0.0721 0.3497 0.065 Uiso 1 1 calc R . . C1 C 0.71008(18) 0.46942(17) 0.99566(13) 0.0304(7) Uani 1 1 d . . . C2 C 0.65249(19) 0.42814(18) 1.03370(14) 0.0359(8) Uani 1 1 d . . . C3 C 0.6497(2) 0.4601(2) 1.09141(16) 0.0499(10) Uani 1 1 d . . . H3A H 0.6113 0.4327 1.1176 0.060 Uiso 1 1 calc R . . C4 C 0.7011(3) 0.5304(2) 1.11204(17) 0.0602(12) Uani 1 1 d . . . H4A H 0.6976 0.5515 1.1517 0.072 Uiso 1 1 calc R . . C5 C 0.7572(2) 0.5698(2) 1.07503(16) 0.0497(10) Uani 1 1 d . . . H5A H 0.7929 0.6181 1.0898 0.060 Uiso 1 1 calc R . . C6 C 0.76343(19) 0.54108(18) 1.01634(15) 0.0362(8) Uani 1 1 d . . . C7 C 0.59751(19) 0.34916(19) 1.01275(16) 0.0428(9) Uani 1 1 d . . . H7A H 0.5992 0.3427 0.9664 0.051 Uiso 1 1 calc R . . C8 C 0.5163(2) 0.3318(2) 1.0260(2) 0.0645(12) Uani 1 1 d . . . H8A H 0.5011 0.3680 1.0063 0.097 Uiso 1 1 calc R . . H8B H 0.5124 0.3349 1.0714 0.097 Uiso 1 1 calc R . . H8C H 0.4835 0.2815 1.0087 0.097 Uiso 1 1 calc R . . C9 C 0.6213(2) 0.2928(2) 1.04361(18) 0.0508(10) Uani 1 1 d . . . H9B H 0.6733 0.3038 1.0350 0.076 Uiso 1 1 calc R . . H9C H 0.5884 0.2424 1.0265 0.076 Uiso 1 1 calc R . . H9D H 0.6176 0.2961 1.0890 0.076 Uiso 1 1 calc R . . C10 C 0.8179(2) 0.6524(2) 0.9516(2) 0.0683(12) Uani 1 1 d . . . H10B H 0.7687 0.6353 0.9285 0.102 Uiso 1 1 calc R . . H10C H 0.8574 0.6771 0.9234 0.102 Uiso 1 1 calc R . . H10D H 0.8214 0.6875 0.9864 0.102 Uiso 1 1 calc R . . C11 C 0.8277(2) 0.58563(19) 0.97753(17) 0.0446(9) Uani 1 1 d . . . H11A H 0.8269 0.5524 0.9410 0.054 Uiso 1 1 calc R . . C12 C 0.9041(2) 0.6123(3) 1.0131(2) 0.0749(13) Uani 1 1 d . . . H12A H 0.9107 0.5696 1.0297 0.112 Uiso 1 1 calc R . . H12B H 0.9076 0.6474 1.0479 0.112 Uiso 1 1 calc R . . H12C H 0.9434 0.6372 0.9847 0.112 Uiso 1 1 calc R . . C13 C 0.83709(19) 0.40790(17) 0.81218(14) 0.0360(8) Uani 1 1 d . . . C14 C 0.80557(18) 0.44259(19) 0.76993(15) 0.0387(8) Uani 1 1 d . . . C15 C 0.7802(2) 0.4098(2) 0.70979(17) 0.0572(11) Uani 1 1 d . . . H15A H 0.7576 0.4318 0.6814 0.069 Uiso 1 1 calc R . . C16 C 0.7872(3) 0.3460(2) 0.69057(18) 0.0680(13) Uani 1 1 d . . . H16A H 0.7692 0.3241 0.6494 0.082 Uiso 1 1 calc R . . C17 C 0.8200(3) 0.3143(2) 0.73043(17) 0.0637(12) Uani 1 1 d . . . H17A H 0.8252 0.2707 0.7162 0.076 Uiso 1 1 calc R . . C18 C 0.8459(2) 0.34348(19) 0.79113(16) 0.0483(10) Uani 1 1 d . . . C19 C 0.8015(2) 0.5141(2) 0.79250(16) 0.0443(9) Uani 1 1 d . . . H19A H 0.7791 0.5055 0.8340 0.053 Uiso 1 1 calc R . . C20 C 0.7527(2) 0.5388(3) 0.74924(19) 0.0645(12) Uani 1 1 d . . . H20A H 0.7022 0.4985 0.7424 0.097 Uiso 1 1 calc R . . H20B H 0.7751 0.5510 0.7089 0.097 Uiso 1 1 calc R . . H20C H 0.7495 0.5829 0.7687 0.097 Uiso 1 1 calc R . . C21 C 0.8802(2) 0.5770(2) 0.80315(18) 0.0492(9) Uani 1 1 d . . . H21A H 0.9114 0.5612 0.8310 0.074 Uiso 1 1 calc R . . H21B H 0.8770 0.6212 0.8224 0.074 Uiso 1 1 calc R . . H21C H 0.9026 0.5889 0.7628 0.074 Uiso 1 1 calc R . . C22 C 0.8819(3) 0.3089(2) 0.83544(19) 0.0589(11) Uani 1 1 d . . . H22A H 0.8676 0.3164 0.8785 0.071 Uiso 1 1 calc R . . C23 C 0.8576(3) 0.2259(2) 0.8227(2) 0.0847(16) Uani 1 1 d . . . H23A H 0.8838 0.2078 0.8537 0.127 Uiso 1 1 calc R . . H23B H 0.8701 0.2164 0.7805 0.127 Uiso 1 1 calc R . . H23C H 0.8033 0.1998 0.8257 0.127 Uiso 1 1 calc R . . C24 C 0.9649(3) 0.3486(3) 0.8361(3) 0.0885(16) Uani 1 1 d . . . H24A H 0.9800 0.4022 0.8443 0.133 Uiso 1 1 calc R . . H24B H 0.9812 0.3398 0.7953 0.133 Uiso 1 1 calc R . . H24C H 0.9882 0.3302 0.8691 0.133 Uiso 1 1 calc R . . C25 C 0.83545(19) 0.41475(18) 1.07123(15) 0.0376(8) Uani 1 1 d . . . H25A H 0.7892 0.4103 1.0862 0.045 Uiso 1 1 calc R . . C26 C 0.9520(2) 0.4340(2) 1.06988(16) 0.0495(10) Uani 1 1 d . . . H26A H 1.0030 0.4453 1.0824 0.059 Uiso 1 1 calc R . . C27 C 0.9192(2) 0.4168(2) 1.01114(16) 0.0458(9) Uani 1 1 d . . . H27A H 0.9437 0.4137 0.9747 0.055 Uiso 1 1 calc R . . C28 C 0.9072(2) 0.4458(2) 1.17608(15) 0.0598(11) Uani 1 1 d . . . H28A H 0.8593 0.4409 1.1916 0.090 Uiso 1 1 calc R . . H28B H 0.9456 0.4963 1.1871 0.090 Uiso 1 1 calc R . . H28C H 0.9225 0.4095 1.1952 0.090 Uiso 1 1 calc R . . C29 C 0.7170(2) 0.22514(19) 0.93495(16) 0.0424(9) Uani 1 1 d . . . H29A H 0.7440 0.2263 0.9735 0.051 Uiso 1 1 calc R . . C30 C 0.6423(3) 0.1825(2) 0.85086(19) 0.0696(13) Uani 1 1 d . . . H30A H 0.6078 0.1504 0.8186 0.084 Uiso 1 1 calc R . . C31 C 0.6734(3) 0.2575(2) 0.8543(2) 0.0704(14) Uani 1 1 d . . . H31A H 0.6637 0.2874 0.8243 0.085 Uiso 1 1 calc R . . C32 C 0.6513(2) 0.0863(2) 0.92013(19) 0.0597(11) Uani 1 1 d . . . H32A H 0.6156 0.0509 0.8881 0.090 Uiso 1 1 calc R . . H32B H 0.6287 0.0793 0.9605 0.090 Uiso 1 1 calc R . . H32C H 0.6971 0.0779 0.9238 0.090 Uiso 1 1 calc R . . C33 C 0.7424(2) 1.03833(19) 0.05781(14) 0.0386(8) Uani 1 1 d . . . C34 C 0.7842(2) 1.11622(19) 0.07201(15) 0.0414(9) Uani 1 1 d . . . C35 C 0.7461(2) 1.1585(2) 0.08959(16) 0.0494(10) Uani 1 1 d . . . H35A H 0.7738 1.2103 0.0996 0.059 Uiso 1 1 calc R . . C36 C 0.6699(2) 1.1280(2) 0.09300(16) 0.0509(10) Uani 1 1 d . . . H36A H 0.6453 1.1584 0.1050 0.061 Uiso 1 1 calc R . . C37 C 0.6290(2) 1.0523(2) 0.07880(16) 0.0480(9) Uani 1 1 d . . . H37A H 0.5761 1.0312 0.0810 0.058 Uiso 1 1 calc R . . C38 C 0.6639(2) 1.0066(2) 0.06130(15) 0.0423(9) Uani 1 1 d . . . C39 C 0.8677(2) 1.1496(2) 0.06574(17) 0.0492(9) Uani 1 1 d . . . H39A H 0.8858 1.1109 0.0771 0.059 Uiso 1 1 calc R . . C40 C 0.9123(3) 1.2185(3) 0.1089(2) 0.0865(15) Uani 1 1 d . . . H40A H 0.9012 1.2071 0.1524 0.130 Uiso 1 1 calc R . . H40B H 0.8984 1.2589 0.0974 0.130 Uiso 1 1 calc R . . H40C H 0.9661 1.2339 0.1047 0.130 Uiso 1 1 calc R . . C41 C 0.8843(3) 1.1659(3) -0.0027(2) 0.0713(13) Uani 1 1 d . . . H41A H 0.8554 1.1210 -0.0298 0.107 Uiso 1 1 calc R . . H41B H 0.9380 1.1812 -0.0072 0.107 Uiso 1 1 calc R . . H41C H 0.8702 1.2060 -0.0149 0.107 Uiso 1 1 calc R . . C42 C 0.6195(2) 0.9238(2) 0.04505(18) 0.0517(10) Uani 1 1 d . . . H42A H 0.6514 0.8989 0.0614 0.062 Uiso 1 1 calc R . . C43 C 0.6078(4) 0.9067(3) -0.0238(2) 0.125(3) Uani 1 1 d . . . H43A H 0.5790 0.8530 -0.0325 0.187 Uiso 1 1 calc R . . H43B H 0.6566 0.9224 -0.0417 0.187 Uiso 1 1 calc R . . H43C H 0.5802 0.9333 -0.0425 0.187 Uiso 1 1 calc R . . C44 C 0.5468(3) 0.8896(3) 0.0758(2) 0.0839(15) Uani 1 1 d . . . H44A H 0.5216 0.8364 0.0630 0.126 Uiso 1 1 calc R . . H44B H 0.5145 0.9141 0.0630 0.126 Uiso 1 1 calc R . . H44C H 0.5569 0.8958 0.1215 0.126 Uiso 1 1 calc R . . C45 C 0.81983(19) 0.90989(18) 0.21070(14) 0.0368(8) Uani 1 1 d . . . C46 C 0.76653(19) 0.92757(18) 0.24084(14) 0.0372(8) Uani 1 1 d . . . C47 C 0.7296(2) 0.8834(2) 0.28873(16) 0.0481(9) Uani 1 1 d . . . H47A H 0.6937 0.8948 0.3095 0.058 Uiso 1 1 calc R . . C48 C 0.7435(2) 0.8237(2) 0.30670(18) 0.0559(11) Uani 1 1 d . . . H48A H 0.7167 0.7938 0.3387 0.067 Uiso 1 1 calc R . . C49 C 0.7965(2) 0.8080(2) 0.27795(17) 0.0513(10) Uani 1 1 d . . . H49A H 0.8063 0.7671 0.2906 0.062 Uiso 1 1 calc R . . C50 C 0.83642(19) 0.85077(19) 0.23056(15) 0.0403(8) Uani 1 1 d . . . C51 C 0.7506(2) 0.9922(2) 0.22019(16) 0.0461(9) Uani 1 1 d . . . H51A H 0.7481 0.9895 0.1733 0.055 Uiso 1 1 calc R . . C52 C 0.8152(3) 1.0661(2) 0.2423(2) 0.0743(13) Uani 1 1 d . . . H52A H 0.8626 1.0661 0.2300 0.111 Uiso 1 1 calc R . . H52B H 0.8172 1.0729 0.2881 0.111 Uiso 1 1 calc R . . H52C H 0.8074 1.1069 0.2231 0.111 Uiso 1 1 calc R . . C53 C 0.6767(2) 0.9911(3) 0.23882(19) 0.0651(12) Uani 1 1 d . . . H53A H 0.6357 0.9433 0.2244 0.098 Uiso 1 1 calc R . . H53B H 0.6684 1.0316 0.2195 0.098 Uiso 1 1 calc R . . H53C H 0.6783 0.9977 0.2846 0.098 Uiso 1 1 calc R . . C54 C 0.8947(2) 0.8318(2) 0.20028(17) 0.0467(9) Uani 1 1 d . . . H54A H 0.9187 0.8703 0.1696 0.056 Uiso 1 1 calc R . . C55 C 0.8610(2) 0.7569(2) 0.16448(19) 0.0596(11) Uani 1 1 d . . . H55A H 0.8216 0.7554 0.1335 0.089 Uiso 1 1 calc R . . H55B H 0.8393 0.7177 0.1937 0.089 Uiso 1 1 calc R . . H55C H 0.9001 0.7490 0.1429 0.089 Uiso 1 1 calc R . . C56 C 0.9559(3) 0.8344(4) 0.2478(2) 0.102(2) Uani 1 1 d . . . H56A H 0.9924 0.8218 0.2264 0.153 Uiso 1 1 calc R . . H56B H 0.9337 0.7985 0.2794 0.153 Uiso 1 1 calc R . . H56C H 0.9811 0.8846 0.2681 0.153 Uiso 1 1 calc R . . C57 C 0.89497(19) 0.95922(19) -0.03309(15) 0.0376(8) Uani 1 1 d . . . H57A H 0.8788 0.9969 -0.0430 0.045 Uiso 1 1 calc R . . C58 C 0.9499(2) 0.8847(2) -0.03834(17) 0.0530(10) Uani 1 1 d . . . H58A H 0.9790 0.8595 -0.0519 0.064 Uiso 1 1 calc R . . C59 C 0.9112(2) 0.8722(2) 0.01288(17) 0.0478(9) Uani 1 1 d . . . H59A H 0.9086 0.8363 0.0422 0.057 Uiso 1 1 calc R . . C60 C 0.9692(2) 0.9715(3) -0.12632(16) 0.0646(12) Uani 1 1 d . . . H60A H 0.9530 1.0109 -0.1361 0.097 Uiso 1 1 calc R . . H60B H 0.9501 0.9322 -0.1602 0.097 Uiso 1 1 calc R . . H60C H 1.0241 0.9923 -0.1222 0.097 Uiso 1 1 calc R . . C61 C 0.68974(18) 0.78565(18) 0.12559(16) 0.0378(8) Uani 1 1 d . . . H61A H 0.6883 0.8101 0.1642 0.045 Uiso 1 1 calc R . . C62 C 0.6697(2) 0.6986(2) 0.05376(19) 0.0560(11) Uani 1 1 d . . . H62A H 0.6526 0.6513 0.0317 0.067 Uiso 1 1 calc R . . C63 C 0.7135(2) 0.7646(2) 0.03251(16) 0.0463(9) Uani 1 1 d . . . H63A H 0.7324 0.7719 -0.0079 0.056 Uiso 1 1 calc R . . C64 C 0.6118(3) 0.6581(2) 0.1565(2) 0.0869(17) Uani 1 1 d . . . H64A H 0.6099 0.6841 0.1958 0.130 Uiso 1 1 calc R . . H64B H 0.6361 0.6246 0.1651 0.130 Uiso 1 1 calc R . . H64C H 0.5607 0.6291 0.1379 0.130 Uiso 1 1 calc R . . C65 C 0.81555(17) 0.39718(16) 0.32191(13) 0.0285(7) Uani 1 1 d . . . C66 C 0.76021(18) 0.41130(18) 0.28671(14) 0.0341(8) Uani 1 1 d . . . C67 C 0.7181(2) 0.36165(19) 0.23790(15) 0.0434(9) Uani 1 1 d . . . H67A H 0.6810 0.3711 0.2143 0.052 Uiso 1 1 calc R . . C68 C 0.7288(2) 0.2982(2) 0.22237(17) 0.0484(9) Uani 1 1 d . . . H68A H 0.6984 0.2638 0.1894 0.058 Uiso 1 1 calc R . . C69 C 0.7843(2) 0.28569(18) 0.25561(16) 0.0433(9) Uani 1 1 d . . . H69A H 0.7923 0.2428 0.2445 0.052 Uiso 1 1 calc R . . C70 C 0.82888(18) 0.33427(17) 0.30500(14) 0.0335(8) Uani 1 1 d . . . C71 C 0.7497(2) 0.48148(19) 0.30353(15) 0.0415(9) Uani 1 1 d . . . H71A H 0.7586 0.4905 0.3502 0.050 Uiso 1 1 calc R . . C72 C 0.8085(2) 0.5482(2) 0.2751(2) 0.0617(11) Uani 1 1 d . . . H72A H 0.8010 0.5930 0.2864 0.092 Uiso 1 1 calc R . . H72B H 0.8038 0.5399 0.2294 0.092 Uiso 1 1 calc R . . H72C H 0.8587 0.5549 0.2913 0.092 Uiso 1 1 calc R . . C73 C 0.6714(2) 0.4764(2) 0.28607(17) 0.0530(10) Uani 1 1 d . . . H73A H 0.6693 0.5236 0.2984 0.080 Uiso 1 1 calc R . . H73B H 0.6345 0.4360 0.3079 0.080 Uiso 1 1 calc R . . H73C H 0.6601 0.4661 0.2406 0.080 Uiso 1 1 calc R . . C74 C 0.8887(2) 0.31886(19) 0.34076(16) 0.0409(8) Uani 1 1 d . . . H74A H 0.9207 0.3649 0.3674 0.049 Uiso 1 1 calc R . . C75 C 0.8561(2) 0.2560(2) 0.38408(18) 0.0554(10) Uani 1 1 d . . . H75A H 0.8233 0.2667 0.4119 0.083 Uiso 1 1 calc R . . H75B H 0.8969 0.2512 0.4093 0.083 Uiso 1 1 calc R . . H75C H 0.8270 0.2093 0.3591 0.083 Uiso 1 1 calc R . . C76 C 0.9399(2) 0.3016(2) 0.29770(19) 0.0608(11) Uani 1 1 d . . . H76A H 0.9613 0.3420 0.2695 0.091 Uiso 1 1 calc R . . H76B H 0.9108 0.2548 0.2729 0.091 Uiso 1 1 calc R . . H76C H 0.9805 0.2968 0.3231 0.091 Uiso 1 1 calc R . . C77 C 0.7421(2) 0.54533(19) 0.46175(14) 0.0372(8) Uani 1 1 d . . . C78 C 0.7863(2) 0.61610(19) 0.44091(15) 0.0407(8) Uani 1 1 d . . . C79 C 0.7503(2) 0.6580(2) 0.41621(16) 0.0474(9) Uani 1 1 d . . . H79A H 0.7797 0.7056 0.4017 0.057 Uiso 1 1 calc R . . C80 C 0.6735(2) 0.6324(2) 0.41219(17) 0.0497(10) Uani 1 1 d . . . H80A H 0.6501 0.6621 0.3955 0.060 Uiso 1 1 calc R . . C81 C 0.6310(2) 0.5633(2) 0.43263(16) 0.0470(9) Uani 1 1 d . . . H81A H 0.5779 0.5454 0.4294 0.056 Uiso 1 1 calc R . . C82 C 0.6632(2) 0.51865(19) 0.45783(15) 0.0412(8) Uani 1 1 d . . . C83 C 0.8705(2) 0.6435(2) 0.44736(19) 0.0554(10) Uani 1 1 d . . . H83A H 0.8820 0.6002 0.4357 0.066 Uiso 1 1 calc R . . C84 C 0.9002(3) 0.6680(3) 0.5159(2) 0.0813(15) Uani 1 1 d . . . H84A H 0.8729 0.6278 0.5428 0.122 Uiso 1 1 calc R . . H84B H 0.8929 0.7126 0.5282 0.122 Uiso 1 1 calc R . . H84C H 0.9538 0.6792 0.5204 0.122 Uiso 1 1 calc R . . C85 C 0.9126(3) 0.7053(2) 0.4048(2) 0.0794(14) Uani 1 1 d . . . H85A H 0.8934 0.6891 0.3611 0.119 Uiso 1 1 calc R . . H85B H 0.9663 0.7165 0.4092 0.119 Uiso 1 1 calc R . . H85C H 0.9054 0.7501 0.4167 0.119 Uiso 1 1 calc R . . C86 C 0.6170(2) 0.4436(2) 0.4813(2) 0.0576(11) Uani 1 1 d . . . H86A H 0.6451 0.4120 0.4756 0.069 Uiso 1 1 calc R . . C87 C 0.6075(4) 0.4500(3) 0.5496(3) 0.133(3) Uani 1 1 d . . . H87A H 0.6568 0.4753 0.5724 0.199 Uiso 1 1 calc R . . H87B H 0.5814 0.4001 0.5648 0.199 Uiso 1 1 calc R . . H87C H 0.5778 0.4787 0.5564 0.199 Uiso 1 1 calc R . . C88 C 0.5406(3) 0.4037(3) 0.4459(3) 0.127(2) Uani 1 1 d . . . H88A H 0.5134 0.3554 0.4635 0.190 Uiso 1 1 calc R . . H88B H 0.5470 0.3960 0.4015 0.190 Uiso 1 1 calc R . . H88C H 0.5120 0.4340 0.4499 0.190 Uiso 1 1 calc R . . C89 C 0.68814(18) 0.28354(19) 0.40073(17) 0.0409(8) Uani 1 1 d . . . H89A H 0.6896 0.2961 0.3582 0.049 Uiso 1 1 calc R . . C90 C 0.6597(3) 0.2205(3) 0.4831(2) 0.0926(19) Uani 1 1 d . . . H90A H 0.6382 0.1814 0.5104 0.111 Uiso 1 1 calc R . . C91 C 0.7076(2) 0.2900(2) 0.49965(19) 0.0700(13) Uani 1 1 d . . . H91A H 0.7263 0.3088 0.5415 0.084 Uiso 1 1 calc R . . C92 C 0.6000(3) 0.1508(2) 0.3793(2) 0.0850(16) Uani 1 1 d . . . H92A H 0.6019 0.1644 0.3356 0.127 Uiso 1 1 calc R . . H92B H 0.5482 0.1323 0.3913 0.127 Uiso 1 1 calc R . . H92C H 0.6182 0.1118 0.3838 0.127 Uiso 1 1 calc R . . C93 C 0.89314(19) 0.46992(19) 0.57501(15) 0.0388(8) Uani 1 1 d . . . H93A H 0.8646 0.4955 0.5891 0.047 Uiso 1 1 calc R . . C94 C 0.9736(2) 0.4217(2) 0.57444(18) 0.0543(10) Uani 1 1 d . . . H94A H 1.0119 0.4063 0.5868 0.065 Uiso 1 1 calc R . . C95 C 0.9356(2) 0.4081(2) 0.51794(17) 0.0529(10) Uani 1 1 d . . . H95A H 0.9432 0.3816 0.4831 0.064 Uiso 1 1 calc R . . C96 C 0.9707(2) 0.4871(2) 0.67611(16) 0.0565(11) Uani 1 1 d . . . H96A H 0.9427 0.5148 0.6909 0.085 Uiso 1 1 calc R . . H96B H 1.0245 0.5195 0.6801 0.085 Uiso 1 1 calc R . . H96C H 0.9608 0.4440 0.7014 0.085 Uiso 1 1 calc R . . C97 C 0.16796(19) 0.10942(18) 0.26779(15) 0.0370(8) Uani 1 1 d . . . C98 C 0.20610(19) 0.08808(19) 0.22293(16) 0.0415(9) Uani 1 1 d . . . C99 C 0.2286(2) 0.1316(2) 0.17130(17) 0.0565(11) Uani 1 1 d . . . H99A H 0.2551 0.1184 0.1409 0.068 Uiso 1 1 calc R . . C100 C 0.2137(2) 0.1928(2) 0.16302(19) 0.0642(12) Uani 1 1 d . . . H10E H 0.2304 0.2217 0.1277 0.077 Uiso 1 1 calc R . . C101 C 0.1744(2) 0.2120(2) 0.20602(18) 0.0592(11) Uani 1 1 d . . . H10F H 0.1630 0.2537 0.1999 0.071 Uiso 1 1 calc R . . C102 C 0.1509(2) 0.17117(19) 0.25856(16) 0.0439(9) Uani 1 1 d . . . C103 C 0.2205(2) 0.0197(2) 0.23233(19) 0.0610(11) Uani 1 1 d . . . H10G H 0.2452 0.0255 0.2755 0.073 Uiso 1 1 calc R . . C104 C 0.1465(3) -0.0497(2) 0.2297(2) 0.0848(16) Uani 1 1 d . . . H10H H 0.1133 -0.0419 0.2589 0.127 Uiso 1 1 calc R . . H10I H 0.1563 -0.0925 0.2414 0.127 Uiso 1 1 calc R . . H10J H 0.1225 -0.0592 0.1870 0.127 Uiso 1 1 calc R . . C105 C 0.2713(3) 0.0068(3) 0.1868(2) 0.0890(17) Uani 1 1 d . . . H10K H 0.3191 0.0510 0.1882 0.133 Uiso 1 1 calc R . . H10L H 0.2470 -0.0028 0.1442 0.133 Uiso 1 1 calc R . . H10M H 0.2807 -0.0362 0.1987 0.133 Uiso 1 1 calc R . . C106 C 0.1064(2) 0.1911(2) 0.30520(18) 0.0569(11) Uani 1 1 d . . . H10N H 0.1175 0.1746 0.3467 0.068 Uiso 1 1 calc R . . C107 C 0.0223(3) 0.1475(3) 0.2880(3) 0.0860(16) Uani 1 1 d . . . H10O H 0.0104 0.0943 0.2825 0.129 Uiso 1 1 calc R . . H10P H 0.0085 0.1646 0.2488 0.129 Uiso 1 1 calc R . . H10Q H -0.0060 0.1557 0.3216 0.129 Uiso 1 1 calc R . . C108 C 0.1258(3) 0.2734(2) 0.3140(2) 0.0745(14) Uani 1 1 d . . . H10R H 0.1798 0.3007 0.3250 0.112 Uiso 1 1 calc R . . H10S H 0.0979 0.2819 0.3478 0.112 Uiso 1 1 calc R . . H10T H 0.1123 0.2910 0.2749 0.112 Uiso 1 1 calc R . . C109 C 0.27566(18) 0.00794(18) 0.45686(15) 0.0336(8) Uani 1 1 d . . . C110 C 0.32625(19) 0.05294(19) 0.50652(15) 0.0393(8) Uani 1 1 d . . . C111 C 0.3276(2) 0.0203(2) 0.56297(17) 0.0520(10) Uani 1 1 d . . . H11B H 0.3610 0.0497 0.5970 0.062 Uiso 1 1 calc R . . C112 C 0.2824(3) -0.0530(2) 0.57104(19) 0.0624(12) Uani 1 1 d . . . H11C H 0.2838 -0.0734 0.6104 0.075 Uiso 1 1 calc R . . C113 C 0.2350(2) -0.0966(2) 0.52171(18) 0.0534(10) Uani 1 1 d . . . H11D H 0.2044 -0.1475 0.5274 0.064 Uiso 1 1 calc R . . C114 C 0.23087(19) -0.06816(18) 0.46388(15) 0.0382(8) Uani 1 1 d . . . C115 C 0.3756(2) 0.1343(2) 0.49965(16) 0.0465(9) Uani 1 1 d . . . H11E H 0.3627 0.1467 0.4569 0.056 Uiso 1 1 calc R . . C116 C 0.4590(2) 0.1508(3) 0.5037(2) 0.0812(14) Uani 1 1 d . . . H11F H 0.4678 0.1178 0.4730 0.122 Uiso 1 1 calc R . . H11G H 0.4744 0.1423 0.5460 0.122 Uiso 1 1 calc R . . H11H H 0.4884 0.2027 0.4945 0.122 Uiso 1 1 calc R . . C117 C 0.3609(2) 0.1848(2) 0.54684(19) 0.0615(11) Uani 1 1 d . . . H11I H 0.3073 0.1737 0.5439 0.092 Uiso 1 1 calc R . . H11J H 0.3899 0.2368 0.5379 0.092 Uiso 1 1 calc R . . H11K H 0.3760 0.1764 0.5893 0.092 Uiso 1 1 calc R . . C118 C 0.1773(2) -0.11618(19) 0.40983(17) 0.0450(9) Uani 1 1 d . . . H11L H 0.2015 -0.0986 0.3700 0.054 Uiso 1 1 calc R . . C119 C 0.1606(2) -0.1992(2) 0.4124(2) 0.0619(11) Uani 1 1 d . . . H11M H 0.2079 -0.2050 0.4142 0.093 Uiso 1 1 calc R . . H11N H 0.1293 -0.2267 0.3748 0.093 Uiso 1 1 calc R . . H11O H 0.1341 -0.2188 0.4498 0.093 Uiso 1 1 calc R . . C120 C 0.1033(2) -0.1080(2) 0.4070(2) 0.0581(11) Uani 1 1 d . . . H12D H 0.1133 -0.0553 0.4052 0.087 Uiso 1 1 calc R . . H12E H 0.0769 -0.1277 0.4444 0.087 Uiso 1 1 calc R . . H12F H 0.0721 -0.1359 0.3694 0.087 Uiso 1 1 calc R . . C121 C 0.3082(2) 0.24375(18) 0.35103(17) 0.0423(9) Uani 1 1 d . . . H12G H 0.3171 0.2224 0.3136 0.051 Uiso 1 1 calc R . . C122 C 0.3075(2) 0.3257(2) 0.42142(17) 0.0530(10) Uani 1 1 d . . . H12H H 0.3152 0.3714 0.4430 0.064 Uiso 1 1 calc R . . C123 C 0.2710(2) 0.2577(2) 0.44090(17) 0.0492(10) Uani 1 1 d . . . H12I H 0.2481 0.2468 0.4795 0.059 Uiso 1 1 calc R . . C124 C 0.3733(2) 0.3757(2) 0.32380(19) 0.0631(11) Uani 1 1 d . . . H12J H 0.3834 0.3534 0.2858 0.095 Uiso 1 1 calc R . . H12K H 0.4208 0.4099 0.3459 0.095 Uiso 1 1 calc R . . H12L H 0.3433 0.4033 0.3122 0.095 Uiso 1 1 calc R . . C125 C 0.1490(2) 0.0471(2) 0.52286(16) 0.0439(9) Uani 1 1 d . . . H12M H 0.1811 0.0230 0.5320 0.053 Uiso 1 1 calc R . . C126 C 0.0657(2) 0.0900(3) 0.5320(2) 0.0659(12) Uani 1 1 d . . . H12N H 0.0280 0.1026 0.5481 0.079 Uiso 1 1 calc R . . C127 C 0.0948(2) 0.1075(2) 0.47678(19) 0.0570(11) Uani 1 1 d . . . H12O H 0.0806 0.1341 0.4465 0.068 Uiso 1 1 calc R . . C128 C 0.0850(2) 0.0195(2) 0.62231(17) 0.0619(11) Uani 1 1 d . . . H12P H 0.1176 -0.0060 0.6315 0.093 Uiso 1 1 calc R . . H12Q H 0.0324 -0.0162 0.6220 0.093 Uiso 1 1 calc R . . H12R H 0.0953 0.0595 0.6546 0.093 Uiso 1 1 calc R . . C129 C 0.57800(17) 0.41610(18) 0.80004(14) 0.0340(8) Uani 1 1 d . . . C130 C 0.56821(17) 0.48037(18) 0.81518(14) 0.0336(8) Uani 1 1 d . . . C131 C 0.52020(19) 0.4967(2) 0.77437(16) 0.0428(9) Uani 1 1 d . . . H13A H 0.5112 0.5395 0.7840 0.051 Uiso 1 1 calc R . . C132 C 0.4851(2) 0.4530(2) 0.72037(17) 0.0490(10) Uani 1 1 d . . . H13B H 0.4523 0.4655 0.6937 0.059 Uiso 1 1 calc R . . C133 C 0.4981(2) 0.3916(2) 0.70560(16) 0.0471(9) Uani 1 1 d . . . H13C H 0.4752 0.3625 0.6678 0.056 Uiso 1 1 calc R . . C134 C 0.54415(19) 0.3710(2) 0.74486(15) 0.0415(8) Uani 1 1 d . . . C135 C 0.6056(2) 0.52835(18) 0.87433(15) 0.0396(8) Uani 1 1 d . . . H13D H 0.6535 0.5232 0.8846 0.047 Uiso 1 1 calc R . . C136 C 0.6254(2) 0.61136(19) 0.86768(18) 0.0553(10) Uani 1 1 d . . . H13H H 0.6568 0.6288 0.8324 0.083 Uiso 1 1 calc R . . H13I H 0.6528 0.6398 0.9064 0.083 Uiso 1 1 calc R . . H13J H 0.5792 0.6185 0.8600 0.083 Uiso 1 1 calc R . . C137 C 0.5569(2) 0.5013(2) 0.92901(17) 0.0555(10) Uani 1 1 d . . . H13E H 0.5444 0.4483 0.9333 0.083 Uiso 1 1 calc R . . H13F H 0.5107 0.5083 0.9214 0.083 Uiso 1 1 calc R . . H13G H 0.5843 0.5298 0.9677 0.083 Uiso 1 1 calc R . . C138 C 0.5572(2) 0.3020(2) 0.73024(17) 0.0552(11) Uani 1 1 d . . . H13K H 0.6086 0.3121 0.7489 0.066 Uiso 1 1 calc R . . C139 C 0.5017(3) 0.2365(2) 0.7633(3) 0.0885(16) Uani 1 1 d . . . H13L H 0.5042 0.2507 0.8080 0.133 Uiso 1 1 calc R . . H13M H 0.5146 0.1938 0.7584 0.133 Uiso 1 1 calc R . . H13N H 0.4508 0.2230 0.7446 0.133 Uiso 1 1 calc R . . C140 C 0.5556(3) 0.2828(3) 0.6605(2) 0.0982(19) Uani 1 1 d . . . H14A H 0.5916 0.3260 0.6408 0.147 Uiso 1 1 calc R . . H14B H 0.5051 0.2695 0.6410 0.147 Uiso 1 1 calc R . . H14C H 0.5692 0.2407 0.6548 0.147 Uiso 1 1 calc R . . C141 C 0.42357(18) 0.08375(19) 0.29694(15) 0.0363(8) Uani 1 1 d . . . C142 C 0.46212(19) 0.1330(2) 0.25208(16) 0.0434(9) Uani 1 1 d . . . C143 C 0.5066(2) 0.1131(2) 0.21439(18) 0.0559(10) Uani 1 1 d . . . H14D H 0.5323 0.1454 0.1833 0.067 Uiso 1 1 calc R . . C144 C 0.5145(2) 0.0476(2) 0.22068(19) 0.0612(11) Uani 1 1 d . . . H14E H 0.5462 0.0352 0.1949 0.073 Uiso 1 1 calc R . . C145 C 0.4759(2) 0.0004(2) 0.26494(17) 0.0505(10) Uani 1 1 d . . . H14F H 0.4813 -0.0448 0.2691 0.061 Uiso 1 1 calc R . . C146 C 0.42965(19) 0.01637(19) 0.30350(15) 0.0384(8) Uani 1 1 d . . . C147 C 0.4528(2) 0.2053(2) 0.24748(18) 0.0534(10) Uani 1 1 d . . . H14G H 0.3991 0.1941 0.2535 0.064 Uiso 1 1 calc R . . C148 C 0.4709(3) 0.2392(3) 0.1834(2) 0.0975(19) Uani 1 1 d . . . H14K H 0.4397 0.2025 0.1500 0.146 Uiso 1 1 calc R . . H14L H 0.5240 0.2532 0.1771 0.146 Uiso 1 1 calc R . . H14M H 0.4604 0.2835 0.1822 0.146 Uiso 1 1 calc R . . C149 C 0.5007(3) 0.2618(2) 0.3000(2) 0.0753(14) Uani 1 1 d . . . H14H H 0.4888 0.2396 0.3406 0.113 Uiso 1 1 calc R . . H14I H 0.4901 0.3061 0.2992 0.113 Uiso 1 1 calc R . . H14J H 0.5539 0.2760 0.2941 0.113 Uiso 1 1 calc R . . C150 C 0.3880(2) -0.0384(2) 0.35157(18) 0.0500(10) Uani 1 1 d . . . H15B H 0.3520 -0.0204 0.3694 0.060 Uiso 1 1 calc R . . C151 C 0.3423(3) -0.1161(2) 0.3227(3) 0.0916(17) Uani 1 1 d . . . H15F H 0.3168 -0.1489 0.3554 0.137 Uiso 1 1 calc R . . H15G H 0.3756 -0.1348 0.3030 0.137 Uiso 1 1 calc R . . H15H H 0.3050 -0.1150 0.2909 0.137 Uiso 1 1 calc R . . C152 C 0.4395(3) -0.0401(3) 0.4052(2) 0.110(2) Uani 1 1 d . . . H15C H 0.4105 -0.0759 0.4347 0.166 Uiso 1 1 calc R . . H15D H 0.4644 0.0096 0.4266 0.166 Uiso 1 1 calc R . . H15E H 0.4775 -0.0550 0.3892 0.166 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 Zn1 0.0363(2) 0.0327(2) 0.02557(19) 0.00017(15) -0.00172(16) 0.01687(18) Zn2 0.0386(2) 0.0323(2) 0.0321(2) 0.00451(16) 0.00988(16) 0.01586(18) Zn3 0.0373(2) 0.0353(2) 0.0273(2) 0.00204(15) -0.00055(16) 0.01782(18) Zn4 0.0406(2) 0.0342(2) 0.0325(2) 0.00462(16) 0.00556(17) 0.02074(19) N1 0.0345(16) 0.0437(16) 0.0267(15) 0.0022(12) 0.0001(12) 0.0187(14) N2 0.0390(17) 0.0475(17) 0.0234(14) 0.0057(12) -0.0027(13) 0.0156(14) N3 0.0436(18) 0.0341(16) 0.0381(16) 0.0054(13) -0.0019(13) 0.0189(14) N4 0.0502(19) 0.0318(16) 0.0426(17) 0.0042(13) 0.0097(14) 0.0179(15) N5 0.0387(17) 0.0398(16) 0.0289(15) 0.0033(12) 0.0073(12) 0.0169(14) N6 0.0305(16) 0.063(2) 0.0285(15) 0.0020(14) 0.0060(12) 0.0155(15) N7 0.0396(17) 0.0316(15) 0.0372(16) 0.0016(13) 0.0027(13) 0.0142(13) N8 0.0342(17) 0.0330(17) 0.064(2) -0.0019(14) 0.0111(15) 0.0063(14) N9 0.0409(17) 0.0416(16) 0.0336(16) 0.0093(13) 0.0034(13) 0.0188(14) N10 0.0332(17) 0.0359(17) 0.072(2) 0.0144(15) -0.0077(15) 0.0033(15) N11 0.0382(17) 0.0437(16) 0.0301(15) 0.0048(12) -0.0006(12) 0.0211(14) N12 0.0356(17) 0.0524(18) 0.0286(15) 0.0046(13) -0.0008(13) 0.0171(15) N13 0.0453(18) 0.0366(16) 0.0368(16) -0.0017(13) 0.0026(14) 0.0187(14) N14 0.0394(18) 0.0359(17) 0.0493(19) 0.0110(14) -0.0013(14) 0.0094(14) N15 0.0432(18) 0.0409(16) 0.0373(16) 0.0049(13) 0.0084(13) 0.0240(14) N16 0.0407(18) 0.0466(17) 0.0357(16) 0.0007(13) 0.0106(13) 0.0170(15) O1 0.0348(13) 0.0349(12) 0.0244(11) -0.0022(9) -0.0030(9) 0.0176(10) O2 0.0409(13) 0.0323(12) 0.0267(12) 0.0007(9) 0.0025(10) 0.0148(11) O3 0.0519(15) 0.0438(14) 0.0454(14) 0.0129(11) 0.0166(12) 0.0281(13) O4 0.0432(14) 0.0399(13) 0.0318(12) 0.0051(10) 0.0086(11) 0.0066(11) O5 0.0327(13) 0.0359(12) 0.0291(12) 0.0011(10) 0.0022(10) 0.0131(10) O6 0.0524(15) 0.0494(14) 0.0358(13) -0.0006(11) -0.0007(11) 0.0319(13) O7 0.0436(14) 0.0376(13) 0.0388(13) 0.0095(10) 0.0005(11) 0.0163(11) O8 0.0364(13) 0.0382(12) 0.0303(12) 0.0100(10) 0.0091(10) 0.0205(11) O9 0.0501(15) 0.0441(14) 0.0391(13) -0.0107(10) -0.0171(11) 0.0255(12) O10 0.0470(15) 0.0346(13) 0.0550(15) 0.0092(11) 0.0236(12) 0.0199(12) C1 0.0359(19) 0.0389(19) 0.0250(17) 0.0017(14) -0.0036(14) 0.0248(16) C2 0.040(2) 0.043(2) 0.0319(18) 0.0065(15) 0.0011(15) 0.0244(17) C3 0.069(3) 0.062(3) 0.032(2) 0.0124(18) 0.0117(18) 0.039(2) C4 0.098(4) 0.068(3) 0.029(2) -0.0051(19) 0.002(2) 0.050(3) C5 0.068(3) 0.043(2) 0.039(2) -0.0079(17) -0.006(2) 0.027(2) C6 0.042(2) 0.0357(19) 0.0342(19) -0.0046(15) -0.0067(15) 0.0209(17) C7 0.043(2) 0.048(2) 0.038(2) 0.0113(16) 0.0065(16) 0.0184(18) C8 0.048(3) 0.062(3) 0.088(3) 0.031(2) 0.011(2) 0.026(2) C9 0.051(2) 0.047(2) 0.060(2) 0.0068(18) 0.0091(19) 0.026(2) C10 0.055(3) 0.062(3) 0.088(3) 0.027(2) 0.008(2) 0.024(2) C11 0.044(2) 0.0346(19) 0.049(2) -0.0108(16) -0.0027(17) 0.0120(17) C12 0.048(3) 0.067(3) 0.109(4) 0.008(3) -0.005(3) 0.024(2) C13 0.041(2) 0.0325(18) 0.0281(18) 0.0024(14) 0.0042(15) 0.0093(16) C14 0.0326(19) 0.048(2) 0.0317(19) 0.0106(16) 0.0028(15) 0.0127(17) C15 0.050(2) 0.075(3) 0.035(2) 0.016(2) -0.0017(18) 0.014(2) C16 0.083(3) 0.067(3) 0.030(2) -0.007(2) -0.006(2) 0.010(3) C17 0.101(4) 0.046(2) 0.035(2) -0.0056(18) 0.005(2) 0.023(2) C18 0.070(3) 0.040(2) 0.033(2) 0.0016(16) 0.0063(18) 0.021(2) C19 0.042(2) 0.059(2) 0.039(2) 0.0210(17) 0.0131(16) 0.027(2) C20 0.052(3) 0.088(3) 0.065(3) 0.038(2) 0.013(2) 0.037(2) C21 0.051(2) 0.047(2) 0.056(2) 0.0107(18) 0.0060(18) 0.025(2) C22 0.086(3) 0.049(2) 0.050(2) -0.0030(18) 0.006(2) 0.037(2) C23 0.130(5) 0.058(3) 0.082(3) 0.012(2) 0.024(3) 0.052(3) C24 0.091(4) 0.077(3) 0.105(4) 0.016(3) -0.004(3) 0.043(3) C25 0.036(2) 0.046(2) 0.0314(19) 0.0048(15) 0.0031(15) 0.0178(17) C26 0.037(2) 0.076(3) 0.040(2) 0.0065(19) -0.0043(17) 0.029(2) C27 0.043(2) 0.074(3) 0.032(2) 0.0043(17) 0.0037(16) 0.036(2) C28 0.062(3) 0.078(3) 0.027(2) 0.0055(18) -0.0039(18) 0.017(2) C29 0.051(2) 0.046(2) 0.037(2) 0.0054(17) 0.0040(17) 0.0270(19) C30 0.089(3) 0.042(2) 0.058(3) -0.0014(19) -0.034(2) 0.011(2) C31 0.086(3) 0.043(2) 0.065(3) 0.005(2) -0.040(2) 0.016(2) C32 0.079(3) 0.042(2) 0.062(3) 0.0116(19) 0.016(2) 0.027(2) C33 0.051(2) 0.044(2) 0.0282(18) 0.0089(15) 0.0088(16) 0.0251(19) C34 0.053(2) 0.045(2) 0.0310(18) 0.0073(15) 0.0052(16) 0.0240(19) C35 0.069(3) 0.047(2) 0.039(2) 0.0018(17) 0.0039(19) 0.031(2) C36 0.070(3) 0.059(3) 0.043(2) 0.0006(18) 0.0092(19) 0.046(2) C37 0.053(2) 0.063(3) 0.038(2) 0.0083(18) 0.0109(17) 0.033(2) C38 0.051(2) 0.048(2) 0.0351(19) 0.0113(16) 0.0080(16) 0.0267(19) C39 0.051(2) 0.046(2) 0.051(2) 0.0134(18) 0.0033(18) 0.0194(19) C40 0.070(3) 0.069(3) 0.095(4) -0.006(3) -0.004(3) 0.006(3) C41 0.067(3) 0.090(3) 0.069(3) 0.030(3) 0.019(2) 0.041(3) C42 0.052(2) 0.049(2) 0.060(3) 0.0116(19) 0.0149(19) 0.024(2) C43 0.202(7) 0.049(3) 0.068(3) -0.007(2) 0.034(4) -0.004(4) C44 0.074(3) 0.071(3) 0.080(3) 0.000(3) 0.021(3) 0.002(3) C45 0.038(2) 0.0360(19) 0.0292(18) 0.0001(15) 0.0010(15) 0.0082(16) C46 0.043(2) 0.0342(18) 0.0279(18) -0.0039(14) 0.0009(15) 0.0106(16) C47 0.050(2) 0.054(2) 0.040(2) 0.0038(17) 0.0175(18) 0.020(2) C48 0.072(3) 0.052(2) 0.048(2) 0.0179(19) 0.027(2) 0.026(2) C49 0.068(3) 0.047(2) 0.044(2) 0.0108(17) 0.013(2) 0.028(2) C50 0.043(2) 0.039(2) 0.0358(19) -0.0001(15) 0.0074(16) 0.0137(17) C51 0.057(2) 0.055(2) 0.0303(19) 0.0012(16) 0.0027(17) 0.028(2) C52 0.086(4) 0.047(3) 0.088(3) 0.004(2) 0.000(3) 0.028(3) C53 0.071(3) 0.090(3) 0.052(2) 0.009(2) 0.004(2) 0.051(3) C54 0.051(2) 0.045(2) 0.047(2) 0.0050(17) 0.0135(18) 0.0211(19) C55 0.062(3) 0.061(3) 0.063(3) -0.012(2) 0.001(2) 0.035(2) C56 0.058(3) 0.159(6) 0.086(4) -0.045(4) -0.017(3) 0.049(4) C57 0.039(2) 0.042(2) 0.0317(18) 0.0020(15) 0.0040(15) 0.0166(17) C58 0.048(2) 0.072(3) 0.048(2) -0.008(2) 0.0078(19) 0.035(2) C59 0.055(2) 0.054(2) 0.048(2) 0.0092(18) 0.0126(19) 0.035(2) C60 0.050(3) 0.100(3) 0.028(2) 0.008(2) 0.0102(18) 0.014(2) C61 0.0311(19) 0.0314(19) 0.045(2) -0.0022(16) 0.0063(16) 0.0074(16) C62 0.046(2) 0.038(2) 0.071(3) -0.020(2) 0.001(2) 0.008(2) C63 0.049(2) 0.049(2) 0.038(2) -0.0093(17) -0.0002(17) 0.019(2) C64 0.077(3) 0.042(2) 0.126(4) 0.016(3) 0.058(3) 0.003(2) C65 0.0292(18) 0.0271(16) 0.0255(16) 0.0046(13) 0.0064(14) 0.0073(14) C66 0.040(2) 0.0391(19) 0.0261(17) 0.0031(14) 0.0039(15) 0.0191(17) C67 0.047(2) 0.052(2) 0.0342(19) -0.0017(16) -0.0044(16) 0.0245(19) C68 0.054(2) 0.047(2) 0.041(2) -0.0118(17) -0.0075(18) 0.021(2) C69 0.054(2) 0.0314(19) 0.045(2) -0.0014(16) 0.0064(18) 0.0185(18) C70 0.0364(19) 0.0360(18) 0.0316(18) 0.0090(14) 0.0095(15) 0.0172(16) C71 0.055(2) 0.049(2) 0.0300(18) -0.0027(15) -0.0041(16) 0.0324(19) C72 0.065(3) 0.040(2) 0.082(3) 0.002(2) -0.002(2) 0.025(2) C73 0.059(3) 0.066(3) 0.048(2) 0.0022(19) 0.0021(19) 0.040(2) C74 0.046(2) 0.040(2) 0.042(2) 0.0073(16) 0.0054(16) 0.0229(18) C75 0.064(3) 0.055(2) 0.059(2) 0.0218(19) 0.011(2) 0.033(2) C76 0.057(3) 0.083(3) 0.061(3) 0.010(2) 0.013(2) 0.046(2) C77 0.047(2) 0.045(2) 0.0274(17) -0.0067(15) 0.0008(15) 0.0269(19) C78 0.045(2) 0.042(2) 0.0380(19) -0.0029(16) 0.0040(16) 0.0220(18) C79 0.062(3) 0.042(2) 0.043(2) 0.0001(16) 0.0033(18) 0.027(2) C80 0.065(3) 0.054(2) 0.044(2) -0.0030(18) -0.0055(19) 0.039(2) C81 0.047(2) 0.061(3) 0.041(2) -0.0122(18) -0.0062(17) 0.032(2) C82 0.045(2) 0.043(2) 0.0364(19) -0.0063(15) 0.0012(16) 0.0210(18) C83 0.047(2) 0.045(2) 0.072(3) -0.010(2) 0.002(2) 0.018(2) C84 0.058(3) 0.079(3) 0.103(4) -0.017(3) -0.028(3) 0.030(3) C85 0.060(3) 0.052(3) 0.117(4) 0.002(3) 0.022(3) 0.012(2) C86 0.050(3) 0.049(2) 0.078(3) 0.005(2) 0.014(2) 0.024(2) C87 0.187(7) 0.092(4) 0.088(4) 0.041(3) 0.049(4) 0.021(5) C88 0.098(5) 0.094(4) 0.133(5) 0.010(4) -0.011(4) -0.013(4) C89 0.031(2) 0.042(2) 0.043(2) 0.0060(17) 0.0071(16) 0.0081(17) C90 0.071(3) 0.080(3) 0.080(3) 0.056(3) -0.023(3) -0.016(3) C91 0.065(3) 0.074(3) 0.042(2) 0.024(2) -0.009(2) 0.000(3) C92 0.065(3) 0.046(3) 0.119(4) 0.002(3) -0.033(3) 0.003(2) C93 0.038(2) 0.049(2) 0.0315(19) 0.0019(16) -0.0003(15) 0.0208(18) C94 0.053(2) 0.065(3) 0.056(2) -0.003(2) -0.012(2) 0.038(2) C95 0.059(3) 0.069(3) 0.047(2) -0.0120(19) -0.0073(19) 0.044(2) C96 0.045(2) 0.084(3) 0.031(2) -0.0009(19) -0.0052(17) 0.019(2) C97 0.037(2) 0.0350(19) 0.0340(19) 0.0012(15) -0.0050(15) 0.0110(16) C98 0.032(2) 0.043(2) 0.043(2) -0.0086(16) -0.0070(16) 0.0112(17) C99 0.045(2) 0.070(3) 0.042(2) -0.010(2) 0.0056(18) 0.011(2) C100 0.073(3) 0.056(3) 0.047(2) 0.014(2) 0.009(2) 0.009(2) C101 0.083(3) 0.051(2) 0.046(2) 0.0123(19) 0.003(2) 0.030(2) C102 0.053(2) 0.045(2) 0.038(2) 0.0079(16) -0.0008(17) 0.0250(19) C103 0.063(3) 0.076(3) 0.053(2) -0.019(2) -0.010(2) 0.042(3) C104 0.115(4) 0.045(3) 0.095(4) -0.018(2) -0.012(3) 0.037(3) C105 0.099(4) 0.132(5) 0.066(3) -0.032(3) -0.016(3) 0.082(4) C106 0.079(3) 0.071(3) 0.046(2) 0.020(2) 0.006(2) 0.055(3) C107 0.092(4) 0.059(3) 0.115(4) 0.026(3) 0.053(3) 0.034(3) C108 0.070(3) 0.078(3) 0.089(3) -0.020(3) -0.017(3) 0.048(3) C109 0.037(2) 0.041(2) 0.0352(19) 0.0082(15) 0.0115(15) 0.0272(17) C110 0.042(2) 0.048(2) 0.037(2) 0.0062(16) 0.0074(16) 0.0266(18) C111 0.064(3) 0.067(3) 0.037(2) 0.0035(18) -0.0018(18) 0.040(2) C112 0.092(3) 0.067(3) 0.043(2) 0.021(2) 0.011(2) 0.046(3) C113 0.073(3) 0.044(2) 0.050(2) 0.0157(19) 0.017(2) 0.029(2) C114 0.042(2) 0.039(2) 0.041(2) 0.0102(16) 0.0143(16) 0.0232(17) C115 0.047(2) 0.054(2) 0.037(2) 0.0009(17) -0.0010(17) 0.0204(19) C116 0.053(3) 0.083(3) 0.107(4) 0.004(3) 0.014(3) 0.027(3) C117 0.065(3) 0.057(3) 0.058(3) -0.009(2) -0.006(2) 0.023(2) C118 0.050(2) 0.038(2) 0.049(2) 0.0088(16) 0.0147(18) 0.0184(18) C119 0.070(3) 0.048(2) 0.076(3) 0.006(2) 0.020(2) 0.030(2) C120 0.051(3) 0.048(2) 0.073(3) -0.001(2) 0.001(2) 0.019(2) C121 0.049(2) 0.035(2) 0.043(2) -0.0001(16) 0.0017(17) 0.0185(18) C122 0.072(3) 0.043(2) 0.044(2) -0.0056(17) 0.000(2) 0.025(2) C123 0.064(3) 0.042(2) 0.043(2) -0.0054(17) 0.0031(19) 0.023(2) C124 0.068(3) 0.050(2) 0.066(3) 0.021(2) 0.004(2) 0.018(2) C125 0.048(2) 0.051(2) 0.041(2) 0.0056(17) 0.0089(17) 0.0284(19) C126 0.072(3) 0.087(3) 0.069(3) 0.022(2) 0.035(2) 0.058(3) C127 0.062(3) 0.067(3) 0.064(3) 0.022(2) 0.021(2) 0.045(2) C128 0.066(3) 0.079(3) 0.038(2) 0.010(2) 0.016(2) 0.025(2) C129 0.0260(18) 0.041(2) 0.0342(18) 0.0085(15) -0.0004(14) 0.0135(16) C130 0.0272(18) 0.0373(19) 0.0332(18) 0.0083(14) 0.0014(14) 0.0099(15) C131 0.039(2) 0.044(2) 0.047(2) 0.0116(17) 0.0019(17) 0.0180(18) C132 0.042(2) 0.062(3) 0.042(2) 0.0123(18) -0.0096(17) 0.022(2) C133 0.041(2) 0.061(2) 0.038(2) 0.0000(17) -0.0084(16) 0.021(2) C134 0.033(2) 0.053(2) 0.0353(19) 0.0001(16) -0.0041(15) 0.0163(18) C135 0.044(2) 0.041(2) 0.040(2) 0.0013(15) -0.0012(16) 0.0239(17) C136 0.066(3) 0.040(2) 0.058(2) 0.0030(18) -0.001(2) 0.021(2) C137 0.072(3) 0.056(2) 0.041(2) 0.0078(18) 0.0041(19) 0.029(2) C138 0.062(3) 0.059(3) 0.049(2) -0.0208(19) -0.025(2) 0.034(2) C139 0.074(3) 0.046(3) 0.144(5) -0.002(3) -0.009(3) 0.027(3) C140 0.140(5) 0.121(4) 0.063(3) -0.040(3) -0.036(3) 0.091(4) C141 0.0314(19) 0.044(2) 0.0355(19) 0.0011(15) 0.0068(15) 0.0175(17) C142 0.038(2) 0.050(2) 0.044(2) 0.0091(17) 0.0099(17) 0.0194(18) C143 0.054(3) 0.070(3) 0.050(2) 0.016(2) 0.024(2) 0.029(2) C144 0.059(3) 0.080(3) 0.056(3) 0.003(2) 0.024(2) 0.038(2) C145 0.048(2) 0.057(2) 0.056(2) -0.0038(19) 0.0065(19) 0.031(2) C146 0.036(2) 0.041(2) 0.041(2) -0.0012(15) 0.0050(16) 0.0184(17) C147 0.054(2) 0.054(2) 0.061(3) 0.024(2) 0.023(2) 0.027(2) C148 0.130(5) 0.107(4) 0.094(4) 0.063(3) 0.055(4) 0.078(4) C149 0.069(3) 0.046(2) 0.112(4) 0.012(3) 0.014(3) 0.023(2) C150 0.056(2) 0.043(2) 0.063(3) 0.0076(18) 0.019(2) 0.030(2) C151 0.076(4) 0.059(3) 0.114(4) 0.003(3) 0.023(3) 0.002(3) C152 0.118(5) 0.085(4) 0.087(4) 0.045(3) -0.018(3) 0.002(4)