Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2006 data_global _audit_creation_method 'Jana2000 Version : 14/04/2005' _journal_coden_Cambridge 1350 _publ_contact_author_name 'Martin Jansen' _publ_contact_author_address ;Max-Planck-Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany ; _publ_contact_author_email M.Jansen@fkf.mpg.de _publ_contact_author_phone '+49 711 6891501' _publ_contact_author_fax '+49 711 6891502' loop_ _publ_author_name _publ_author_address 'Schulz-Dobrick, Martin' ;Max-Planck-Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany ; 'Panthofer, Martin' ;Max-Planck-Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany ; 'Jansen, Martin' ;Max-Planck-Institute for Solid State Research Heisenbergstr. 1 70569 Stuttgart Germany ; _publ_requested_journal 'Cryst Eng. Comm.' _publ_section_title ; Crystal Structure of the Supramolecular Adduct 2 C70 * 5 C6H5OH Containing Hydrogen-bonded Rings of Phenol ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2000). Jana2000. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. # use this reference if Diamond ver. 2 was used for visualization Brandenburg, K. (1999). DIAMOND. Version. 2.1c. Crystal Impact GbR, Bonn, Germany. # use this reference if Diamond ver. 3 was used for visualization in preparation # use this reference if SIR97 was used for solving of the structure Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997). SIR97. A Package for Crystal Structure Solution by Direct Methods and Refinement, Bari, Rome, Italy. # use this reference if bond valences were calculated Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480. # use this reference if Xshape wase used for crystal shape refinement Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany. ; _publ_section_figure_captions ; ? ; _publ_section_table_legends ; ? ; #======================================================================= data_(I) _database_code_depnum_ccdc_archive 'CCDC 290249' #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic 'Fullerene [70] phenol co-crystallisate' _chemical_formula_moiety '2(C70), 5(C6 H6 O)' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'C170 H30 O5' _chemical_formula_weight 2152.1 _chemical_melting_point ? #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_int_tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z _cell_length_a 21.348(3) _cell_length_b 19.231(3) _cell_length_c 22.047(3) _cell_angle_alpha 90 _cell_angle_beta 105.139(3) _cell_angle_gamma 90 _cell_volume 8737(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 3156 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 21.01 _cell_measurement_temperature 100(2) _cell_special_details ; ? ; _exptl_crystal_density_diffrn 1.636 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4339 _exptl_absorpt_coefficient_mu 0.098 _exptl_crystal_description plate _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.02 _exptl_crystal_size_rad ? _exptl_crystal_colour black _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS, G.M. Sheldrick, Bruker AXS Inc., Madison, WI (1998). ; _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _diffrn_source_type 'AXS Bruker, SMART APEX' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'AXS Bruker, SMART APEX' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ; \f-scan, \D\f = 0.3\%,, 1800 frames \Dt = 90s/frame ; _diffrn_reflns_number 29674 _diffrn_reflns_theta_min 1.18 _diffrn_reflns_theta_max 21.01 _diffrn_reflns_theta_full 21.01 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measured_fraction_theta_full 0.979 _diffrn_reflns_av_R_equivalents 0.0948 _diffrn_reflns_av_sigmaI/netI 0.0980 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_reduction_process ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? #======================================================================= # 8. REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 9209 _reflns_number_gt 4928 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1243 _refine_ls_wR_factor_gt 0.1067 _refine_ls_R_factor_all 0.1996 _refine_ls_wR_factor_ref 0.1241 _refine_ls_goodness_of_fit_ref 2.47 _refine_ls_goodness_of_fit_gt 2.99 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 9209 _refine_ls_number_parameters 640 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0042 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 1.22 _refine_diff_density_min -0.98 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 2.31 20.843901 1.02 10.2075 1.5886 0.5687 0.865 51.651199 0.2156 H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.799702 0.003038 O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.908901 0.2508 _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_molecular_graphics ? _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4187(3) 0.4145(3) 0.4298(3) Uiso 0.0295(18) 4 1 d . . . C11 C 0.3974(4) 0.3470(5) 0.4272(4) Uiso 0.015(2) 4 1 d . . . C12 C 0.4227(5) 0.2994(5) 0.3921(4) Uiso 0.017(2) 4 1 d . . . C13 C 0.4016(5) 0.2309(5) 0.3890(5) Uiso 0.019(3) 4 1 d . . . C14 C 0.3564(5) 0.2081(5) 0.4203(5) Uiso 0.022(3) 4 1 d . . . C15 C 0.3320(5) 0.2565(5) 0.4549(5) Uiso 0.016(2) 4 1 d . . . C16 C 0.3520(5) 0.3248(5) 0.4582(5) Uiso 0.019(3) 4 1 d . . . O2 O 0.3809(3) 0.4975(3) 0.5120(3) Uiso 0.0241(17) 4 1 d . . . C21 C 0.3214(4) 0.5319(5) 0.4989(4) Uiso 0.018(3) 4 1 d . . . C22 C 0.3099(5) 0.5821(5) 0.5399(5) Uiso 0.016(3) 4 1 d . . . C23 C 0.2493(5) 0.6141(5) 0.5267(5) Uiso 0.020(3) 4 1 d . . . C24 C 0.2012(4) 0.5991(5) 0.4732(4) Uiso 0.012(2) 4 1 d . . . C25 C 0.2142(4) 0.5495(5) 0.4333(4) Uiso 0.013(2) 4 1 d . . . C26 C 0.2732(5) 0.5159(5) 0.4450(5) Uiso 0.019(3) 4 1 d . . . O3 O 0.5226(3) 0.4569(3) 0.3921(3) Uiso 0.0306(19) 4 1 d . . . C31 C 0.5124(4) 0.4742(5) 0.3301(4) Uiso 0.015(2) 4 1 d . . . C32 C 0.5618(5) 0.5074(5) 0.3085(5) Uiso 0.017(3) 4 1 d . . . C33 C 0.5515(5) 0.5248(5) 0.2476(5) Uiso 0.018(3) 4 1 d . . . C34 C 0.4940(4) 0.5118(5) 0.2039(5) Uiso 0.017(3) 4 1 d . . . C35 C 0.4448(5) 0.4788(5) 0.2247(5) Uiso 0.020(3) 4 1 d . . . C36 C 0.4536(5) 0.4603(5) 0.2847(5) Uiso 0.024(3) 4 1 d . . . O4 O 0.0778(4) 0.0150(4) 0.4856(3) Uiso 0.047(2) 4 1 d . . . C41 C 0.1404(5) 0.0405(5) 0.4937(5) Uiso 0.024(3) 4 1 d . . . C42 C 0.1879(5) 0.0200(5) 0.5440(5) Uiso 0.022(3) 4 1 d . . . C43 C 0.2500(5) 0.0463(5) 0.5544(5) Uiso 0.019(3) 4 1 d . . . C44 C 0.2643(5) 0.0944(5) 0.5132(4) Uiso 0.016(2) 4 1 d . . . C45 C 0.2162(5) 0.1138(5) 0.4608(5) Uiso 0.018(3) 4 1 d . . . C46 C 0.1533(5) 0.0865(5) 0.4512(5) Uiso 0.020(3) 4 1 d . . . O5 O 0.0414(3) 0.9249(4) 0.5639(3) Uiso 0.041(2) 4 1 d . . . C51 C 0.0679(5) 0.8579(5) 0.5683(5) Uiso 0.025(3) 4 1 d . . . C52 C 0.0482(5) 0.8103(6) 0.6068(5) Uiso 0.031(3) 4 1 d . . . C53 C 0.0735(4) 0.7438(5) 0.6108(5) Uiso 0.017(2) 4 1 d . . . C54 C 0.1161(4) 0.7239(5) 0.5765(4) Uiso 0.016(2) 4 1 d . . . C55 C 0.1372(5) 0.7725(5) 0.5399(5) Uiso 0.021(3) 4 1 d . . . C56 C 0.1116(5) 0.8385(5) 0.5352(5) Uiso 0.021(3) 4 1 d . . . H22 H 0.161(4) 0.086(4) 0.925(4) Uiso 0.019(3) 4 1 d . . . H46 H 0.121(4) 0.103(4) 0.410(4) Uiso 0.023(3) 4 1 d . . . H56 H 0.879(4) 0.125(4) 0.494(4) Uiso 0.025(3) 4 1 d . . . H25 H 0.319(3) 0.036(4) 0.113(4) Uiso 0.015(3) 4 1 d . . . H45 H 0.221(4) 0.146(4) 0.430(4) Uiso 0.021(3) 4 1 d . . . H12 H 0.946(4) 0.183(4) 0.863(4) Uiso 0.020(3) 4 1 d . . . H23 H 0.250(4) 0.145(4) 0.947(4) Uiso 0.023(3) 4 1 d . . . H43 H 0.286(4) 0.029(4) 0.593(4) Uiso 0.023(3) 4 1 d . . . H13 H 0.415(4) 0.206(4) 0.363(4) Uiso 0.022(3) 4 1 d . . . H54 H 0.367(4) 0.179(4) 0.915(4) Uiso 0.019(3) 4 1 d . . . H16 H 0.842(4) 0.141(4) 0.985(4) Uiso 0.022(3) 4 1 d . . . H15 H 0.302(4) 0.241(4) 0.474(4) Uiso 0.019(3) 4 1 d . . . H44 H 0.309(4) 0.117(4) 0.519(3) Uiso 0.020(3) 4 1 d . . . H35 H 0.909(4) 0.032(4) 0.694(4) Uiso 0.024(3) 4 1 d . . . H33 H 0.918(4) 0.047(4) 0.268(4) Uiso 0.022(3) 4 1 d . . . H55 H 0.837(4) 0.238(4) 0.490(4) Uiso 0.025(3) 4 1 d . . . H36 H 0.928(4) 0.057(4) 0.810(4) Uiso 0.029(3) 4 1 d . . . H53 H 0.436(4) 0.207(4) 0.862(4) Uiso 0.021(3) 4 1 d . . . H14 H 0.345(4) 0.161(4) 0.418(4) Uiso 0.026(3) 4 1 d . . . H24 H 0.344(4) 0.132(4) 0.039(3) Uiso 0.015(3) 4 1 d . . . H34 H 0.016(4) 0.024(4) 0.342(4) Uiso 0.021(3) 4 1 d . . . H32 H 0.906(4) 0.019(4) 0.158(4) Uiso 0.021(3) 4 1 d . . . H42 H 0.177(4) -0.001(4) 0.576(4) Uiso 0.026(3) 4 1 d . . . H26 H 0.790(4) 0.014(4) 0.917(4) Uiso 0.023(3) 4 1 d . . . H52 H 0.978(4) 0.172(5) 0.370(4) Uiso 0.037(4) 4 1 d . . . C101a C 0.4994(6) 0.2872(6) 0.7405(6) Uani 0.0466(5) 4 1 d . . . C102a C 0.5600(6) 0.3185(6) 0.7758(6) Uani 0.0480(5) 4 1 d . . . C103a C 0.5765(6) 0.3663(6) 0.7318(6) Uani 0.0518(6) 4 1 d . . . C104a C 0.5317(6) 0.3633(6) 0.6737(7) Uani 0.0526(6) 4 1 d . . . C105a C 0.4799(6) 0.3109(6) 0.6785(6) Uani 0.0503(5) 4 1 d . . . C106a C 0.4538(5) 0.2678(7) 0.6295(6) Uani 0.0491(6) 4 1 d . . . C107a C 0.4438(5) 0.1938(7) 0.6404(6) Uani 0.0450(6) 4 1 d . . . C108a C 0.4617(5) 0.1708(6) 0.7027(6) Uani 0.0416(6) 4 1 d . . . C109a C 0.4906(5) 0.2156(6) 0.7542(5) Uani 0.0420(5) 4 1 d . . . C110a C 0.5406(5) 0.1768(6) 0.7977(5) Uani 0.0388(5) 4 1 d . . . C111a C 0.5958(6) 0.2100(6) 0.8280(5) Uani 0.0406(6) 4 1 d . . . C112a C 0.6073(6) 0.2824(6) 0.8166(5) Uani 0.0451(5) 4 1 d . . . C113a C 0.6753(6) 0.2879(6) 0.8179(5) Uani 0.0457(5) 4 1 d . . . C114a C 0.6920(6) 0.3341(6) 0.7780(6) Uani 0.0481(5) 4 1 d . . . C115a C 0.6444(6) 0.3737(6) 0.7333(6) Uani 0.0508(6) 4 1 d . . . C116a C 0.6601(6) 0.3785(5) 0.6745(6) Uani 0.0486(7) 4 1 d . . . C117a C 0.6152(6) 0.3730(5) 0.6176(6) Uani 0.0481(6) 4 1 d . . . C118a C 0.5461(6) 0.3653(6) 0.6163(6) Uani 0.0518(6) 4 1 d . . . C119a C 0.5203(6) 0.3199(6) 0.5661(6) Uani 0.0489(5) 4 1 d . . . C120a C 0.4738(5) 0.2717(7) 0.5722(6) Uani 0.0488(5) 4 1 d . . . C121a C 0.4760(5) 0.2035(7) 0.5478(5) Uani 0.0448(5) 4 1 d . . . C122a C 0.4575(5) 0.1561(7) 0.5899(5) Uani 0.0436(5) 4 1 d . . . C123a C 0.4837(5) 0.0868(6) 0.6013(5) Uani 0.0418(5) 4 1 d . . . C124a C 0.5029(5) 0.0613(6) 0.6653(6) Uani 0.0393(5) 4 1 d . . . C125a C 0.4960(5) 0.1026(6) 0.7149(5) Uani 0.0375(5) 4 1 d . . . C126a C 0.5435(5) 0.1080(6) 0.7743(5) Uani 0.0364(5) 4 1 d . . . C127a C 0.6017(6) 0.0683(6) 0.7851(5) Uani 0.0377(5) 4 1 d . . . C128a C 0.6613(5) 0.1033(6) 0.8187(5) Uani 0.0393(5) 4 1 d . . . C129a C 0.6576(5) 0.1736(6) 0.8374(5) Uani 0.0401(6) 4 1 d . . . C130a C 0.7060(5) 0.2233(7) 0.8292(5) Uani 0.0423(5) 4 1 d . . . C131a C 0.7574(5) 0.2033(7) 0.8041(5) Uani 0.0425(5) 4 1 d . . . C132a C 0.7766(5) 0.2507(6) 0.7608(5) Uani 0.0424(5) 4 1 d . . . C133a C 0.7420(5) 0.3144(6) 0.7459(6) Uani 0.0443(5) 4 1 d . . . C134a C 0.7232(5) 0.3412(6) 0.6846(6) Uani 0.0433(5) 4 1 d . . . C135a C 0.7379(5) 0.3062(6) 0.6327(5) Uani 0.0385(5) 4 1 d . . . C136a C 0.6896(5) 0.3015(6) 0.5728(5) Uani 0.0374(5) 4 1 d . . . C137a C 0.6275(6) 0.3344(6) 0.5677(6) Uani 0.0425(5) 4 1 d . . . C138a C 0.5700(6) 0.3006(6) 0.5357(5) Uani 0.0432(5) 4 1 d . . . C139a C 0.5683(5) 0.2349(6) 0.5070(5) Uani 0.0404(5) 4 1 d . . . C140a C 0.5212(5) 0.1816(7) 0.5134(5) Uani 0.0421(5) 4 1 d . . . C141a C 0.5355(5) 0.1099(7) 0.5150(5) Uani 0.0440(5) 4 1 d . . . C142a C 0.5178(5) 0.0648(6) 0.5570(5) Uani 0.0448(5) 4 1 d . . . C143a C 0.5683(6) 0.0114(6) 0.5754(6) Uani 0.0483(5) 4 1 d . . . C144a C 0.5871(6) -0.0145(5) 0.6347(6) Uani 0.0487(6) 4 1 d . . . C145a C 0.5556(6) 0.0115(5) 0.6810(6) Uani 0.0428(5) 4 1 d . . . C146a C 0.6023(6) 0.0168(5) 0.7402(6) Uani 0.0420(5) 4 1 d . . . C147a C 0.6645(6) -0.0069(6) 0.7299(6) Uani 0.0482(6) 4 1 d . . . C148a C 0.7207(6) 0.0239(6) 0.7625(6) Uani 0.0494(5) 4 1 d . . . C149a C 0.7194(6) 0.0822(6) 0.8030(5) Uani 0.0437(5) 4 1 d . . . C150a C 0.7672(5) 0.1322(7) 0.7963(5) Uani 0.0447(5) 4 1 d . . . C151a C 0.7975(5) 0.1055(7) 0.7500(6) Uani 0.0480(5) 4 1 d . . . C152a C 0.8154(5) 0.1516(7) 0.7092(6) Uani 0.0458(6) 4 1 d . . . C153a C 0.8016(5) 0.2255(6) 0.7122(6) Uani 0.0420(5) 4 1 d . . . C154a C 0.7844(5) 0.2519(6) 0.6499(6) Uani 0.0396(5) 4 1 d . . . C155a C 0.7854(5) 0.1946(6) 0.6065(6) Uani 0.0404(5) 4 1 d . . . C156a C 0.7393(5) 0.1899(6) 0.5518(5) Uani 0.0384(5) 4 1 d . . . C157a C 0.6894(5) 0.2422(6) 0.5345(5) Uani 0.0366(5) 4 1 d . . . C158a C 0.6306(5) 0.2093(6) 0.5024(5) Uani 0.0383(5) 4 1 d . . . C159a C 0.6432(6) 0.1351(7) 0.4978(5) Uani 0.0420(6) 4 1 d . . . C160a C 0.5983(6) 0.0880(7) 0.5056(5) Uani 0.0447(5) 4 1 d . . . C161a C 0.6159(6) 0.0253(6) 0.5403(6) Uani 0.0493(5) 4 1 d . . . C162a C 0.6812(6) 0.0136(6) 0.5707(6) Uani 0.0499(6) 4 1 d . . . C163a C 0.7015(6) -0.0135(6) 0.6319(7) Uani 0.0531(6) 4 1 d . . . C164a C 0.6551(6) -0.0278(5) 0.6674(6) Uani 0.0521(7) 4 1 d . . . C165a C 0.7705(6) 0.0390(6) 0.7284(6) Uani 0.0513(5) 4 1 d . . . C166a C 0.7618(6) 0.0203(6) 0.6684(6) Uani 0.0523(6) 4 1 d . . . C167a C 0.7785(6) 0.0678(6) 0.6230(6) Uani 0.0481(5) 4 1 d . . . C168a C 0.8065(5) 0.1328(7) 0.6455(6) Uani 0.0451(6) 4 1 d . . . C169a C 0.7308(6) 0.0631(6) 0.5647(6) Uani 0.0466(5) 4 1 d . . . C170a C 0.7112(6) 0.1226(6) 0.5283(5) Uani 0.0422(5) 4 1 d . . . C201a C 0.1180(8) 0.1588(7) 0.7927(8) Uani 0.0788(7) 4 1 d . . . C202a C 0.1175(8) 0.2119(8) 0.8350(7) Uani 0.0754(7) 4 1 d . . . C203a C 0.0506(7) 0.2472(8) 0.8162(7) Uani 0.0695(6) 4 1 d . . . C204a C 0.0173(7) 0.2094(8) 0.7680(8) Uani 0.0729(6) 4 1 d . . . C205a C 0.0540(8) 0.1529(7) 0.7447(8) Uani 0.0785(7) 4 1 d . . . C206a C 0.0490(8) 0.1387(7) 0.6886(9) Uani 0.0789(8) 4 1 d . . . C207a C 0.1033(8) 0.1278(6) 0.6592(8) Uani 0.0753(8) 4 1 d . . . C208a C 0.1662(8) 0.1282(6) 0.7057(8) Uani 0.0759(8) 4 1 d . . . C209a C 0.1713(8) 0.1422(7) 0.7691(8) Uani 0.0799(8) 4 1 d . . . C210a C 0.2290(7) 0.1877(8) 0.7933(7) Uani 0.0756(6) 4 1 d . . . C211a C 0.2277(7) 0.2416(9) 0.8358(6) Uani 0.0747(6) 4 1 d . . . C212a C 0.1689(8) 0.2526(9) 0.8558(6) Uani 0.0738(7) 4 1 d . . . C213a C 0.1682(7) 0.3301(9) 0.8591(5) Uani 0.0673(7) 4 1 d . . . C214a C 0.1039(7) 0.3596(8) 0.8448(6) Uani 0.0641(7) 4 1 d . . . C215a C 0.0515(7) 0.3196(8) 0.8238(6) Uani 0.0635(7) 4 1 d . . . C216a C 0.0021(6) 0.3536(7) 0.7711(7) Uani 0.0607(6) 4 1 d . . . C217a C -0.0332(6) 0.3211(8) 0.7231(7) Uani 0.0640(7) 4 1 d . . . C218a C -0.0283(6) 0.2435(8) 0.7147(8) Uani 0.0702(7) 4 1 d . . . C219a C -0.0332(6) 0.2287(8) 0.6565(8) Uani 0.0722(7) 4 1 d . . . C220a C 0.0046(7) 0.1798(7) 0.6326(8) Uani 0.0742(6) 4 1 d . . . C221a C 0.0323(7) 0.1874(7) 0.5873(7) Uani 0.0698(6) 4 1 d . . . C222a C 0.0987(7) 0.1573(6) 0.6015(7) Uani 0.0678(7) 4 1 d . . . C223a C 0.1496(7) 0.1844(6) 0.5819(7) Uani 0.0609(6) 4 1 d . . . C224a C 0.2145(7) 0.1887(6) 0.6254(7) Uani 0.0596(6) 4 1 d . . . C225a C 0.2207(7) 0.1619(6) 0.6867(7) Uani 0.0670(7) 4 1 d . . . C226a C 0.2584(6) 0.1962(7) 0.7436(7) Uani 0.0689(6) 4 1 d . . . C227a C 0.2920(5) 0.2608(8) 0.7364(7) Uani 0.0635(6) 4 1 d . . . C228a C 0.2898(5) 0.3168(8) 0.7826(6) Uani 0.0658(6) 4 1 d . . . C229a C 0.2583(6) 0.3077(9) 0.8251(6) Uani 0.0686(6) 4 1 d . . . C230a C 0.2163(7) 0.3632(9) 0.8418(5) Uani 0.0661(6) 4 1 d . . . C231a C 0.2147(7) 0.4274(8) 0.8097(6) Uani 0.0647(6) 4 1 d . . . C232a C 0.1451(7) 0.4569(7) 0.7953(6) Uani 0.0617(6) 4 1 d . . . C233a C 0.0705(8) 0.4554(8) 0.5364(7) Uani 0.0776(6) 4 1 d . . . C234a C 0.0972(7) 0.4236(7) 0.8081(6) Uani 0.0592(6) 4 1 d . . . C235a C 0.0338(6) 0.4177(7) 0.7658(6) Uani 0.0575(5) 4 1 d . . . C236a C 0.0219(6) 0.4513(7) 0.7073(7) Uani 0.0596(6) 4 1 d . . . C237a C -0.0171(6) 0.4176(7) 0.6512(7) Uani 0.0624(6) 4 1 d . . . C238a C -0.0431(5) 0.3476(8) 0.6596(7) Uani 0.0636(7) 4 1 d . . . C239a C -0.0415(5) 0.2955(8) 0.6148(7) Uani 0.0669(7) 4 1 d . . . C240a C -0.0182(6) 0.3029(9) 0.5652(6) Uani 0.0667(6) 4 1 d . . . C241a C 0.0227(6) 0.2475(8) 0.5459(6) Uani 0.0669(6) 4 1 d . . . C242a C 0.0695(7) 0.2629(8) 0.5215(5) Uani 0.0643(6) 4 1 d . . . C243a C 0.1354(7) 0.2367(7) 0.5336(6) Uani 0.0617(6) 4 1 d . . . C244a C 0.1817(7) 0.2837(8) 0.5289(6) Uani 0.0616(7) 4 1 d . . . C245a C 0.2405(7) 0.2937(7) 0.5670(6) Uani 0.0606(6) 4 1 d . . . C246a C 0.2599(6) 0.2449(7) 0.6221(7) Uani 0.0584(6) 4 1 d . . . C247a C 0.2960(5) 0.2746(7) 0.6765(7) Uani 0.0616(7) 4 1 d . . . C248a C 0.3046(6) 0.3516(8) 0.6576(7) Uani 0.0659(7) 4 1 d . . . C249a C 0.2740(6) 0.3524(8) 0.5961(7) Uani 0.0644(7) 4 1 d . . . C250a C 0.2350(7) 0.4168(8) 0.5669(7) Uani 0.0703(6) 4 1 d . . . C251a C 0.1761(8) 0.4102(8) 0.5243(6) Uani 0.0719(7) 4 1 d . . . C252a C 0.1444(7) 0.3500(9) 0.5031(5) Uani 0.0687(7) 4 1 d . . . C253a C 0.0810(7) 0.3338(9) 0.5000(5) Uani 0.0693(7) 4 1 d . . . C254a C 0.0395(7) 0.3878(9) 0.5136(6) Uani 0.0747(7) 4 1 d . . . C255a C -0.0033(6) 0.3744(9) 0.5486(6) Uani 0.0695(6) 4 1 d . . . C256a C -0.0057(6) 0.4283(8) 0.5942(7) Uani 0.0686(6) 4 1 d . . . C257a C 0.0435(7) 0.4814(8) 0.5851(7) Uani 0.0760(6) 4 1 d . . . C258a C 0.0773(8) 0.5147(6) 0.6386(8) Uani 0.0757(8) 4 1 d . . . C259a C 0.0699(7) 0.4990(6) 0.6989(7) Uani 0.0669(7) 4 1 d . . . C260a C 0.1358(7) 0.5010(6) 0.7438(7) Uani 0.0674(7) 4 1 d . . . C261a C 0.1783(8) 0.5195(6) 0.7083(8) Uani 0.0760(8) 4 1 d . . . C262a C 0.2443(7) 0.4859(7) 0.7207(8) Uani 0.0751(7) 4 1 d . . . C263a C 0.2551(7) 0.4409(8) 0.7757(7) Uani 0.0698(6) 4 1 d . . . C264a C 0.2951(6) 0.3866(8) 0.7571(7) Uani 0.0681(6) 4 1 d . . . C265a C 0.3039(6) 0.3973(8) 0.7004(7) Uani 0.0695(7) 4 1 d . . . C266a C 0.2670(7) 0.4680(7) 0.6712(8) Uani 0.0757(7) 4 1 d . . . C267a C 0.2396(7) 0.4677(8) 0.6114(8) Uani 0.0750(6) 4 1 d . . . C268a C 0.1722(8) 0.5048(7) 0.5937(8) Uani 0.0801(7) 4 1 d . . . C269a C 0.1504(8) 0.5275(6) 0.6428(8) Uani 0.0799(9) 4 1 d . . . C270a C 0.1357(8) 0.4679(8) 0.5408(7) Uani 0.0783(7) 4 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C101a C 0.0447(8) 0.0472(8) 0.0597(9) 0.0206(4) 0.0345(4) -0.0069(3) C102a C 0.0653(9) 0.0368(7) 0.0528(9) 0.0100(3) 0.0353(4) -0.0209(4) C103a C 0.0759(12) 0.0189(6) 0.0706(11) 0.0118(3) 0.0370(4) -0.0159(4) C104a C 0.0655(11) 0.0235(6) 0.0764(11) 0.0303(5) 0.0324(3) 0.00580(14) C105a C 0.0398(8) 0.0474(9) 0.0701(10) 0.0330(6) 0.0260(3) 0.00620(16) C106a C 0.0198(7) 0.0652(11) 0.0611(10) 0.0280(5) 0.00838(8) 0.01242(15) C107a C 0.0076(6) 0.0707(12) 0.0556(11) 0.00455(7) 0.00614(10) 0.00189(2) C108a C 0.0168(6) 0.0604(10) 0.0549(11) -0.00253(5) 0.0220(4) -0.000035(14) C109a C 0.0331(8) 0.0558(9) 0.0491(10) 0.00715(15) 0.0324(5) -0.00294(10) C110a C 0.0447(9) 0.0524(8) 0.0304(8) -0.000354(9) 0.0300(5) 0.000586(12) C111a C 0.0548(10) 0.0562(10) 0.0175(7) -0.00044(5) 0.0214(4) -0.00761(14) C112a C 0.0637(10) 0.0484(9) 0.0299(7) -0.00279(13) 0.0239(3) -0.0246(4) C113a C 0.0581(9) 0.0519(9) 0.0257(7) -0.01564(19) 0.00855(12) -0.0294(5) C114a C 0.0620(9) 0.0358(7) 0.0467(9) -0.0240(3) 0.0145(2) -0.0329(5) C115a C 0.0771(12) 0.0144(6) 0.0675(12) -0.01052(13) 0.0309(4) -0.0229(4) C116a C 0.0738(12) 0.0075(5) 0.0717(12) -0.01104(18) 0.0319(4) -0.00543(7) C117a C 0.0733(12) 0.0104(5) 0.0671(12) 0.00893(11) 0.0301(4) 0.0169(3) C118a C 0.0664(11) 0.0232(6) 0.0699(11) 0.0307(5) 0.0248(3) 0.0224(3) C119a C 0.0482(8) 0.0462(7) 0.0489(9) 0.0324(5) 0.0066(2) 0.0302(4) C120a C 0.0256(7) 0.0668(10) 0.0464(8) 0.0283(4) -0.0042(2) 0.0209(3) C121a C 0.0175(6) 0.0751(10) 0.0303(8) 0.00735(11) -0.0146(3) 0.00640(8) C122a C 0.0092(6) 0.0711(11) 0.0426(9) -0.00792(12) -0.00720(13) -0.00472(6) C123a C 0.0226(7) 0.0528(9) 0.0459(8) -0.0261(4) 0.00149(13) -0.0160(2) C124a C 0.0321(7) 0.0355(7) 0.0538(9) -0.0260(4) 0.01759(17) -0.00682(11) C125a C 0.0277(7) 0.0432(8) 0.0492(9) -0.0162(3) 0.0238(3) 0.00171(13) C126a C 0.0425(8) 0.0411(7) 0.0355(8) -0.00736(19) 0.0276(4) 0.0102(2) C127a C 0.0533(8) 0.0333(7) 0.0326(7) 0.00028(14) 0.0219(2) 0.0207(4) C128a C 0.0501(9) 0.0504(9) 0.0166(7) 0.00908(11) 0.00698(7) 0.0206(3) C129a C 0.0500(10) 0.0612(11) 0.0075(7) 0.000654(9) 0.00482(8) 0.00193(3) C130a C 0.0430(8) 0.0653(10) 0.0115(7) -0.00887(11) -0.00560(12) -0.0132(2) C131a C 0.0254(7) 0.0706(10) 0.0200(7) -0.00665(9) -0.0144(3) -0.00662(9) C132a C 0.0205(6) 0.0618(9) 0.0370(8) -0.0208(3) -0.00679(19) -0.0157(2) C133a C 0.0417(8) 0.0405(7) 0.0483(8) -0.0306(4) 0.0074(2) -0.0245(3) C134a C 0.0510(9) 0.0223(6) 0.0606(10) -0.0272(4) 0.0218(3) -0.01168(14) C135a C 0.0397(8) 0.0292(7) 0.0532(9) -0.0216(4) 0.0239(2) 0.00094(16) C136a C 0.0505(8) 0.0282(6) 0.0416(8) -0.0076(2) 0.0262(3) 0.0156(3) C137a C 0.0625(9) 0.0235(6) 0.0464(9) 0.00722(11) 0.0230(2) 0.0255(4) C138a C 0.0526(8) 0.0436(8) 0.0314(8) 0.0192(2) 0.00736(16) 0.0295(5) C139a C 0.0446(8) 0.0592(10) 0.0124(7) 0.00951(12) -0.00175(8) 0.0161(3) C140a C 0.0316(8) 0.0703(10) 0.0138(7) 0.000302(5) -0.0131(2) 0.000605(8) C141a C 0.0408(8) 0.0641(9) 0.0192(7) -0.0161(2) -0.00665(19) -0.0204(3) C142a C 0.0395(7) 0.0507(8) 0.0386(8) -0.0277(4) 0.0004(2) -0.0265(4) C143a C 0.0640(10) 0.0278(6) 0.0548(10) -0.0246(3) 0.0187(3) -0.0300(4) C144a C 0.0717(12) 0.0109(5) 0.0697(12) -0.0170(2) 0.0296(4) -0.01380(18) C145a C 0.0567(10) 0.0163(6) 0.0619(10) -0.0205(4) 0.0271(3) -0.00134(12) C146a C 0.0625(10) 0.0173(6) 0.0533(10) -0.00256(16) 0.0276(3) 0.0182(3) C147a C 0.0709(11) 0.0154(6) 0.0637(11) 0.0162(2) 0.0268(3) 0.0228(3) C148a C 0.0566(9) 0.0380(7) 0.0525(9) 0.0307(4) 0.0123(3) 0.0315(4) C149a C 0.0437(8) 0.0549(8) 0.0265(7) 0.0207(3) -0.00157(18) 0.0262(4) C150a C 0.0250(7) 0.0716(10) 0.0263(7) 0.0138(2) -0.0133(3) 0.01340(18) C151a C 0.0187(6) 0.0702(11) 0.0474(9) 0.0240(4) -0.00487(17) 0.0161(2) C152a C 0.0079(6) 0.0723(12) 0.0536(10) 0.00948(15) 0.001638(19) 0.00453(5) C153a C 0.0101(6) 0.0638(11) 0.0483(9) -0.0144(2) 0.00098(2) -0.00689(8) C154a C 0.0203(6) 0.0500(9) 0.0531(9) -0.0186(3) 0.0178(2) -0.00297(9) C155a C 0.0225(7) 0.0566(9) 0.0514(10) -0.00358(7) 0.0264(4) 0.00051(3) C156a C 0.0389(8) 0.0516(8) 0.0366(8) -0.00144(3) 0.0309(5) 0.00147(3) C157a C 0.0475(9) 0.0440(8) 0.0267(7) -0.00286(12) 0.0247(4) 0.0120(2) C158a C 0.0509(10) 0.0549(10) 0.0114(7) 0.00197(3) 0.01203(19) 0.00804(14) C159a C 0.0571(10) 0.0580(10) 0.0153(7) -0.00236(6) 0.0172(3) -0.0122(2) C160a C 0.0581(9) 0.0548(10) 0.0207(7) -0.01151(14) 0.00958(9) -0.0257(4) C161a C 0.0712(10) 0.0351(7) 0.0460(9) -0.01229(16) 0.0231(2) -0.0332(5) C162a C 0.0724(10) 0.0271(6) 0.0603(10) 0.0077(3) 0.0353(3) -0.0225(5) C163a C 0.0746(12) 0.0171(6) 0.0770(12) 0.0208(4) 0.0369(4) -0.0047(2) C164a C 0.0801(13) 0.0068(5) 0.0774(13) 0.00901(15) 0.0352(4) 0.00288(4) C165a C 0.0414(8) 0.0491(8) 0.0619(9) 0.0377(6) 0.0109(2) 0.0236(3) C166a C 0.0514(9) 0.0375(8) 0.0738(10) 0.0362(6) 0.0270(3) 0.01016(16) C167a C 0.0383(7) 0.0496(9) 0.0657(10) 0.0264(5) 0.0302(4) -0.00045(19) C168a C 0.0171(6) 0.0637(11) 0.0603(11) 0.0138(2) 0.0202(3) 0.00224(7) C169a C 0.0555(8) 0.0431(7) 0.0535(9) 0.0150(4) 0.0363(4) -0.0143(3) C170a C 0.0522(9) 0.0526(8) 0.0332(8) 0.00449(15) 0.0317(5) -0.0110(2) C201a C 0.1175(13) 0.0457(8) 0.0851(12) 0.0064(2) 0.0475(4) 0.0471(7) C202a C 0.1071(12) 0.0782(12) 0.0505(9) 0.00743(18) 0.0378(4) 0.0445(7) C203a C 0.0877(12) 0.0809(10) 0.0588(9) -0.0099(3) 0.0525(7) 0.0232(4) C204a C 0.0800(10) 0.0686(9) 0.0894(11) -0.0288(5) 0.0561(6) 0.0172(4) C205a C 0.1069(13) 0.0382(7) 0.1068(13) -0.0285(5) 0.0571(5) 0.0196(4) C206a C 0.1049(15) 0.0287(7) 0.1153(14) -0.0404(6) 0.0501(5) -0.00664(17) C207a C 0.1144(16) 0.0123(6) 0.1100(15) -0.0180(2) 0.0486(5) -0.01464(16) C208a C 0.1141(16) 0.0140(6) 0.1102(15) 0.0216(3) 0.0481(5) 0.0179(2) C209a C 0.1148(14) 0.0360(7) 0.0957(14) 0.0304(3) 0.0395(4) 0.0475(6) C210a C 0.0800(10) 0.0727(9) 0.0688(10) 0.0463(5) 0.0097(3) 0.0499(6) C211a C 0.0718(10) 0.1048(12) 0.0351(8) 0.0302(3) -0.0083(3) 0.0396(5) C212a C 0.0933(12) 0.1014(14) 0.0243(8) 0.01570(16) 0.01089(9) 0.0351(5) C213a C 0.0823(13) 0.1046(15) 0.0110(8) -0.001267(12) 0.00500(7) -0.00230(3) C214a C 0.0870(13) 0.0888(13) 0.0259(8) -0.00142(7) 0.0317(4) -0.0139(2) C215a C 0.0775(12) 0.0866(11) 0.0441(9) -0.000776(19) 0.0475(7) 0.00185(3) C216a C 0.0505(9) 0.0807(10) 0.0686(11) 0.00804(14) 0.0474(7) -0.00403(10) C217a C 0.0280(8) 0.0922(13) 0.0840(13) -0.00178(3) 0.0363(5) 0.000127(9) C218a C 0.0420(8) 0.0858(12) 0.0950(13) -0.0333(5) 0.0393(5) -0.00170(17) C219a C 0.0358(8) 0.0886(13) 0.0933(12) -0.0444(6) 0.01879(16) -0.01694(18) C220a C 0.0671(11) 0.0618(9) 0.0947(11) -0.0545(7) 0.0225(3) -0.0308(3) C221a C 0.0721(10) 0.0620(8) 0.0715(10) -0.0456(6) 0.0118(3) -0.0427(5) C222a C 0.0975(13) 0.0296(7) 0.0819(12) -0.0239(3) 0.0337(4) -0.0382(5) C223a C 0.0893(11) 0.0373(7) 0.0651(10) -0.00276(17) 0.0362(3) -0.0342(5) C224a C 0.0739(10) 0.0369(7) 0.0798(10) 0.0252(4) 0.0415(4) -0.0114(3) C225a C 0.0816(12) 0.0315(7) 0.0956(12) 0.0396(6) 0.0372(4) 0.01301(15) C226a C 0.0567(9) 0.0664(9) 0.0807(10) 0.0493(6) 0.0128(2) 0.0329(4) C227a C 0.0216(7) 0.0916(12) 0.0704(11) 0.0301(4) -0.00027(10) 0.01683(17) C228a C 0.0200(7) 0.1107(13) 0.0506(10) 0.00402(5) -0.0197(3) 0.00338(4) C229a C 0.0428(8) 0.1151(13) 0.0293(8) 0.00748(9) -0.0235(3) 0.00832(10) C230a C 0.0632(10) 0.1044(13) 0.0181(8) -0.01296(14) -0.0121(2) -0.0180(2) C231a C 0.0674(9) 0.0767(10) 0.0422(8) -0.0319(4) 0.0006(2) -0.0402(5) C232a C 0.0876(11) 0.0472(8) 0.0550(10) -0.01512(17) 0.0268(2) -0.0406(6) C233a C 0.0962(11) 0.0791(11) 0.0547(10) 0.0339(4) 0.0144(2) 0.0544(7) C234a C 0.0826(10) 0.0591(9) 0.0462(8) 0.00048(18) 0.0353(4) -0.0302(5) C235a C 0.0633(9) 0.0573(8) 0.0667(10) 0.0189(4) 0.0434(5) -0.0142(3) C236a C 0.0598(9) 0.0454(8) 0.0830(10) 0.0348(5) 0.0358(3) 0.00091(19) C237a C 0.0328(8) 0.0748(11) 0.0790(11) 0.0386(5) 0.01384(12) 0.01674(17) C238a C 0.0127(7) 0.0978(14) 0.0794(12) 0.01071(15) 0.01040(14) 0.00411(4) C239a C 0.0135(7) 0.1073(14) 0.0699(11) -0.0153(2) -0.00699(12) -0.00846(9) C240a C 0.0262(7) 0.1114(13) 0.0452(9) -0.01088(13) -0.0216(3) -0.00882(10) C241a C 0.0546(9) 0.0947(11) 0.0383(8) -0.0300(3) -0.0112(3) -0.0329(4) C242a C 0.0715(10) 0.0923(12) 0.0213(8) -0.01730(18) -0.00186(11) -0.0283(4) C243a C 0.0853(11) 0.0704(11) 0.0347(8) -0.00808(13) 0.0253(2) -0.0334(5) C244a C 0.0818(12) 0.0817(11) 0.0342(8) 0.00117(10) 0.0382(5) -0.0148(2) C245a C 0.0621(10) 0.0795(10) 0.0585(10) 0.00670(14) 0.0487(7) -0.00679(14) C246a C 0.0476(8) 0.0655(9) 0.0753(11) 0.0244(4) 0.0397(5) -0.0048(2) C247a C 0.0219(7) 0.0863(13) 0.0811(12) 0.0221(3) 0.0213(3) 0.00549(9) C248a C 0.0228(7) 0.0961(14) 0.0874(13) -0.01188(18) 0.0295(4) -0.00148(5) C249a C 0.0480(9) 0.0873(11) 0.0762(12) -0.00889(15) 0.0488(7) 0.00334(9) C250a C 0.0809(10) 0.0764(9) 0.0737(10) -0.0184(4) 0.0557(7) 0.0204(4) C251a C 0.0990(13) 0.0843(12) 0.0463(8) -0.0013(2) 0.0440(5) 0.0318(5) C252a C 0.0929(14) 0.0994(14) 0.0207(8) 0.00197(4) 0.0271(4) 0.01127(17) C253a C 0.0803(12) 0.1095(15) 0.0109(8) 0.00202(2) -0.000855(13) 0.00445(6) C254a C 0.0717(10) 0.1130(14) 0.0259(8) 0.0224(2) -0.0115(2) 0.0313(4) C255a C 0.0401(8) 0.1110(12) 0.0402(8) 0.0220(3) -0.0205(3) 0.0216(3) C256a C 0.0447(8) 0.0842(10) 0.0682(10) 0.0439(6) -0.0007(2) 0.0331(4) C257a C 0.0881(12) 0.0571(8) 0.0814(11) 0.0469(6) 0.0198(4) 0.0484(6) C258a C 0.1075(15) 0.0222(6) 0.1056(14) 0.0329(4) 0.0426(5) 0.0278(3) C259a C 0.0933(13) 0.0206(6) 0.0973(13) 0.0266(4) 0.0439(4) -0.00082(16) C260a C 0.1022(13) 0.0203(6) 0.0888(13) -0.00959(11) 0.0412(4) -0.0295(4) C261a C 0.1113(16) 0.0172(6) 0.1092(15) -0.0281(4) 0.0463(5) -0.0205(2) C262a C 0.0792(12) 0.0499(8) 0.0997(12) -0.0530(7) 0.0297(3) -0.0294(3) C263a C 0.0562(9) 0.0787(10) 0.0666(9) -0.0459(6) 0.0017(3) -0.0386(4) C264a C 0.0233(7) 0.1025(13) 0.0677(10) -0.0302(4) -0.00760(19) -0.0191(2) C265a C 0.0252(7) 0.0952(14) 0.0888(12) -0.0344(5) 0.01590(15) -0.01230(14) C266a C 0.0691(10) 0.0616(10) 0.1063(12) -0.0510(8) 0.0401(3) -0.0101(2) C267a C 0.0872(11) 0.0559(8) 0.0992(12) -0.0346(6) 0.0550(5) 0.0148(4) C268a C 0.1192(14) 0.0350(7) 0.1014(13) -0.0090(3) 0.0557(5) 0.0353(6) C269a C 0.1234(17) 0.0138(6) 0.1156(16) -0.00510(17) 0.0547(5) 0.0171(3) C270a C 0.1134(13) 0.0647(10) 0.0660(10) 0.0118(2) 0.0398(3) 0.0514(8) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C11 . . 1.373(11) yes C11 C12 . . 1.394(14) yes C11 C16 . . 1.392(15) yes C12 C13 . . 1.390(14) yes C12 H12 . 4_454 0.98(9) yes C13 C14 . . 1.395(16) yes C13 H13 . . 0.85(9) yes C14 C15 . . 1.386(15) yes C14 H14 . . 0.94(9) yes C15 C16 . . 1.379(14) yes C15 H15 . . 0.91(9) yes C16 H16 . 4_454 0.94(9) yes O2 C21 . . 1.392(11) yes C21 C22 . . 1.386(14) yes C21 C26 . . 1.388(12) yes C22 C23 . . 1.394(14) yes C22 H22 . 2_556 0.86(7) yes C23 C24 . . 1.377(12) yes C23 H23 . 2_556 0.83(9) yes C24 C25 . . 1.372(14) yes C24 H24 . 2_555 1.13(7) yes C25 C26 . . 1.378(13) yes C25 H25 . 2_555 1.11(7) yes C26 H26 . 4_454 0.98(9) yes O3 C31 . . 1.367(12) yes C31 C32 . . 1.419(15) yes C31 C36 . . 1.411(12) yes C32 C33 . . 1.345(14) yes C32 H32 . 2_655 0.90(7) yes C33 C34 . . 1.370(12) yes C33 H33 . 2_655 0.91(9) yes C34 C35 . . 1.402(15) yes C34 H34 . 2_555 1.00(8) yes C35 C36 . . 1.336(15) yes C35 H35 . 4_454 0.90(7) yes C36 H36 . 4_454 0.94(9) yes O4 C41 . . 1.391(13) yes C41 C42 . . 1.352(13) yes C41 C46 . . 1.368(15) yes C42 C43 . . 1.382(14) yes C42 H42 . . 0.90(9) yes C43 C44 . . 1.386(15) yes C43 H43 . . 1.04(7) yes C44 C45 . . 1.381(12) yes C44 H44 . . 1.03(8) yes C45 C46 . . 1.407(14) yes C45 H45 . . 0.95(8) yes C46 H46 . . 1.04(7) yes O5 C51 . . 1.399(12) yes C51 C52 . . 1.388(16) yes C51 C56 . . 1.376(16) yes C52 C53 . . 1.382(15) yes C52 H52 . 3_666 0.91(10) yes C53 C54 . . 1.379(15) yes C53 H53 . 2_556 0.99(8) yes C54 C55 . . 1.388(15) yes C54 H54 . 2_556 0.93(8) yes C55 C56 . . 1.374(14) yes C55 H55 . 3_666 0.98(9) yes C56 H56 . 3_666 1.01(9) yes C101a C102a . . 1.455(16) yes C101a C105a . . 1.397(18) yes C101a C109a . . 1.434(17) yes C102a C103a . . 1.446(19) yes C102a C112a . . 1.355(16) yes C103a C104a . . 1.385(17) yes C103a C115a . . 1.45(2) yes C104a C105a . . 1.521(18) yes C104a C118a . . 1.38(2) yes C105a C106a . . 1.360(18) yes C106a C107a . . 1.469(18) yes C106a C120a . . 1.437(19) yes C107a C108a . . 1.399(17) yes C107a C122a . . 1.420(18) yes C108a C109a . . 1.431(16) yes C108a C125a . . 1.491(16) yes C109a C110a . . 1.443(15) yes C110a C111a . . 1.353(15) yes C110a C126a . . 1.427(16) yes C111a C112a . . 1.448(17) yes C111a C129a . . 1.459(17) yes C112a C113a . . 1.450(19) yes C113a C114a . . 1.361(18) yes C113a C130a . . 1.395(17) yes C114a C115a . . 1.435(16) yes C114a C133a . . 1.476(19) yes C115a C116a . . 1.43(2) yes C116a C117a . . 1.369(17) yes C116a C134a . . 1.488(17) yes C117a C118a . . 1.476(19) yes C117a C137a . . 1.406(19) yes C118a C119a . . 1.403(17) yes C119a C120a . . 1.392(18) yes C119a C138a . . 1.444(19) yes C120a C121a . . 1.422(19) yes C121a C122a . . 1.430(18) yes C121a C140a . . 1.437(17) yes C122a C123a . . 1.442(17) yes C123a C124a . . 1.448(17) yes C123a C142a . . 1.424(18) yes C124a C125a . . 1.390(17) yes C124a C145a . . 1.449(15) yes C125a C126a . . 1.434(14) yes C126a C127a . . 1.425(16) yes C127a C128a . . 1.459(15) yes C127a C146a . . 1.401(16) yes C128a C129a . . 1.420(17) yes C128a C149a . . 1.430(18) yes C129a C130a . . 1.456(18) yes C130a C131a . . 1.405(17) yes C131a C132a . . 1.454(18) yes C131a C150a . . 1.401(18) yes C132a C133a . . 1.422(16) yes C132a C153a . . 1.403(18) yes C133a C134a . . 1.404(17) yes C134a C135a . . 1.431(18) yes C135a C136a . . 1.450(14) yes C135a C154a . . 1.421(15) yes C136a C137a . . 1.446(17) yes C136a C157a . . 1.417(16) yes C137a C138a . . 1.405(16) yes C138a C139a . . 1.408(17) yes C139a C140a . . 1.469(17) yes C139a C158a . . 1.444(17) yes C140a C141a . . 1.409(18) yes C141a C142a . . 1.392(18) yes C141a C160a . . 1.471(18) yes C142a C143a . . 1.469(16) yes C143a C144a . . 1.359(18) yes C143a C161a . . 1.45(2) yes C144a C145a . . 1.45(2) yes C144a C164a . . 1.465(17) yes C145a C146a . . 1.424(15) yes C146a C147a . . 1.475(19) yes C147a C148a . . 1.363(16) yes C147a C164a . . 1.400(19) yes C148a C149a . . 1.436(17) yes C148a C165a . . 1.48(2) yes C149a C150a . . 1.439(18) yes C150a C151a . . 1.437(18) yes C151a C152a . . 1.387(19) yes C151a C165a . . 1.432(18) yes C152a C153a . . 1.456(18) yes C152a C168a . . 1.413(18) yes C153a C154a . . 1.420(17) yes C154a C155a . . 1.464(17) yes C155a C156a . . 1.345(14) yes C155a C168a . . 1.469(17) yes C156a C157a . . 1.440(16) yes C156a C170a . . 1.463(16) yes C157a C158a . . 1.419(15) yes C158a C159a . . 1.460(17) yes C159a C160a . . 1.362(18) yes C159a C170a . . 1.452(16) yes C160a C161a . . 1.426(17) yes C161a C162a . . 1.398(17) yes C162a C163a . . 1.406(18) yes C162a C169a . . 1.456(18) yes C163a C164a . . 1.44(2) yes C163a C166a . . 1.479(16) yes C165a C166a . . 1.336(19) yes C166a C167a . . 1.468(19) yes C167a C168a . . 1.417(17) yes C167a C169a . . 1.419(16) yes C169a C170a . . 1.398(17) yes C201a C202a . . 1.38(2) yes C201a C205a . . 1.50(2) yes C201a C209a . . 1.41(3) yes C202a C203a . . 1.54(2) yes C202a C212a . . 1.33(2) yes C203a C204a . . 1.33(2) yes C203a C215a . . 1.40(2) yes C204a C205a . . 1.50(2) yes C204a C218a . . 1.47(2) yes C205a C206a . . 1.24(3) yes C206a C207a . . 1.48(3) yes C206a C220a . . 1.56(2) yes C207a C208a . . 1.46(2) yes C207a C222a . . 1.37(2) yes C208a C209a . . 1.40(2) yes C208a C225a . . 1.49(2) yes C209a C210a . . 1.49(2) yes C210a C211a . . 1.40(2) yes C210a C226a . . 1.41(2) yes C211a C212a . . 1.45(2) yes C211a C229a . . 1.48(2) yes C212a C213a . . 1.49(2) yes C213a C214a . . 1.44(2) yes C213a C230a . . 1.35(2) yes C214a C215a . . 1.34(2) yes C214a C234a . . 1.46(2) yes C215a C216a . . 1.500(18) yes C216a C217a . . 1.289(19) yes C216a C235a . . 1.43(2) yes C217a C218a . . 1.51(2) yes C217a C238a . . 1.45(2) yes C218a C219a . . 1.29(2) yes C219a C220a . . 1.43(2) yes C219a C239a . . 1.56(2) yes C220a C221a . . 1.29(2) yes C221a C222a . . 1.49(2) yes C221a C241a . . 1.45(2) yes C222a C223a . . 1.37(2) yes C223a C224a . . 1.468(18) yes C223a C243a . . 1.439(19) yes C224a C225a . . 1.42(2) yes C224a C246a . . 1.467(19) yes C225a C226a . . 1.460(19) yes C226a C227a . . 1.46(2) yes C227a C228a . . 1.49(2) yes C227a C247a . . 1.37(2) yes C228a C229a . . 1.30(2) yes C228a C264a . . 1.47(2) yes C229a C230a . . 1.50(2) yes C230a C231a . . 1.42(2) yes C231a C232a . . 1.54(2) yes C231a C263a . . 1.31(2) yes C232a C234a . . 1.30(2) yes C232a C260a . . 1.39(2) yes C233a C254a . . 1.48(2) yes C233a C257a . . 1.43(2) yes C233a C270a . . 1.39(2) yes C234a C235a . . 1.433(18) yes C235a C236a . . 1.41(2) yes C236a C237a . . 1.451(19) yes C236a C259a . . 1.42(2) yes C237a C238a . . 1.49(2) yes C237a C256a . . 1.36(2) yes C238a C239a . . 1.41(2) yes C239a C240a . . 1.32(2) yes C240a C241a . . 1.51(2) yes C240a C255a . . 1.48(2) yes C241a C242a . . 1.29(2) yes C242a C243a . . 1.45(2) yes C242a C253a . . 1.49(2) yes C243a C244a . . 1.36(2) yes C244a C245a . . 1.331(18) yes C244a C252a . . 1.53(2) yes C245a C246a . . 1.506(19) yes C245a C249a . . 1.40(2) yes C246a C247a . . 1.370(18) yes C247a C248a . . 1.56(2) yes C248a C249a . . 1.34(2) yes C248a C265a . . 1.29(2) yes C249a C250a . . 1.54(2) yes C250a C251a . . 1.364(19) yes C250a C267a . . 1.37(2) yes C251a C252a . . 1.36(2) yes C251a C270a . . 1.50(2) yes C252a C253a . . 1.37(2) yes C253a C254a . . 1.45(2) yes C254a C255a . . 1.37(2) yes C255a C256a . . 1.45(2) yes C256a C257a . . 1.52(2) yes C257a C258a . . 1.37(2) yes C258a C259a . . 1.41(2) yes C258a C269a . . 1.56(2) yes C259a C260a . . 1.495(19) yes C260a C261a . . 1.39(3) yes C261a C262a . . 1.51(2) yes C261a C269a . . 1.42(2) yes C262a C263a . . 1.46(2) yes C262a C266a . . 1.35(3) yes C263a C264a . . 1.47(2) yes C264a C265a . . 1.33(2) yes C265a C266a . . 1.62(2) yes C266a C267a . . 1.30(2) yes C267a C268a . . 1.56(2) yes C268a C269a . . 1.35(3) yes C268a C270a . . 1.41(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C11 C12 . . . 118.1(9) yes O1 C11 C16 . . . 122.4(9) yes C12 C11 C16 . . . 119.5(9) yes C11 C12 C13 . . . 118.8(10) yes C11 C12 H12 . . 4_454 119(5) yes C13 C12 H12 . . 4_454 120(5) yes C12 C13 C14 . . . 122.1(10) yes C12 C13 H13 . . . 114(6) yes C14 C13 H13 . . . 123(6) yes C13 C14 C15 . . . 118.0(9) yes C13 C14 H14 . . . 118(6) yes C15 C14 H14 . . . 124(6) yes C14 C15 C16 . . . 120.8(10) yes C14 C15 H15 . . . 116(5) yes C16 C15 H15 . . . 123(5) yes C11 C16 C15 . . . 120.8(10) yes C11 C16 H16 . . 4_454 114(5) yes C15 C16 H16 . . 4_454 125(5) yes O2 C21 C22 . . . 120.1(7) yes O2 C21 C26 . . . 120.3(9) yes C22 C21 C26 . . . 119.6(9) yes C21 C22 C23 . . . 118.9(8) yes C21 C22 H22 . . 2_556 116(6) yes C23 C22 H22 . . 2_556 125(6) yes C22 C23 C24 . . . 122.0(9) yes C22 C23 H23 . . 2_556 109(5) yes C24 C23 H23 . . 2_556 129(5) yes C23 C24 C25 . . . 117.7(9) yes C23 C24 H24 . . 2_555 119(4) yes C25 C24 H24 . . 2_555 123(4) yes C24 C25 C26 . . . 122.1(8) yes C24 C25 H25 . . 2_555 124(4) yes C26 C25 H25 . . 2_555 114(4) yes C21 C26 C25 . . . 119.6(9) yes C21 C26 H26 . . 4_454 111(4) yes C25 C26 H26 . . 4_454 128(4) yes O3 C31 C32 . . . 120.5(7) yes O3 C31 C36 . . . 122.9(9) yes C32 C31 C36 . . . 116.6(9) yes C31 C32 C33 . . . 120.4(8) yes C31 C32 H32 . . 2_655 108(6) yes C33 C32 H32 . . 2_655 131(6) yes C32 C33 C34 . . . 122.5(10) yes C32 C33 H33 . . 2_655 123(5) yes C34 C33 H33 . . 2_655 115(5) yes C33 C34 C35 . . . 117.6(9) yes C33 C34 H34 . . 2_555 126(4) yes C35 C34 H34 . . 2_555 117(4) yes C34 C35 C36 . . . 121.4(9) yes C34 C35 H35 . . 4_454 115(6) yes C36 C35 H35 . . 4_454 124(6) yes C31 C36 C35 . . . 121.4(10) yes C31 C36 H36 . . 4_454 102(5) yes C35 C36 H36 . . 4_454 136(5) yes O4 C41 C42 . . . 119.4(9) yes O4 C41 C46 . . . 120.0(8) yes C42 C41 C46 . . . 120.6(9) yes C41 C42 C43 . . . 120.6(10) yes C41 C42 H42 . . . 119(5) yes C43 C42 H42 . . . 118(5) yes C42 C43 C44 . . . 120.2(8) yes C42 C43 H43 . . . 120(5) yes C44 C43 H43 . . . 120(5) yes C43 C44 C45 . . . 119.1(9) yes C43 C44 H44 . . . 124(4) yes C45 C44 H44 . . . 117(4) yes C44 C45 C46 . . . 119.8(9) yes C44 C45 H45 . . . 125(4) yes C46 C45 H45 . . . 115(4) yes C41 C46 C45 . . . 119.6(8) yes C41 C46 H46 . . . 126(5) yes C45 C46 H46 . . . 114(5) yes O5 C51 C52 . . . 117.9(10) yes O5 C51 C56 . . . 121.9(9) yes C52 C51 C56 . . . 120.1(10) yes C51 C52 C53 . . . 118.3(11) yes C51 C52 H52 . . 3_666 115(6) yes C53 C52 H52 . . 3_666 126(6) yes C52 C53 C54 . . . 121.6(10) yes C52 C53 H53 . . 2_556 125(5) yes C54 C53 H53 . . 2_556 113(5) yes C53 C54 C55 . . . 119.6(9) yes C53 C54 H54 . . 2_556 115(5) yes C55 C54 H54 . . 2_556 125(5) yes C54 C55 C56 . . . 118.9(10) yes C54 C55 H55 . . 3_666 125(5) yes C56 C55 H55 . . 3_666 115(5) yes C51 C56 C55 . . . 121.4(10) yes C51 C56 H56 . . 3_666 115(5) yes C55 C56 H56 . . 3_666 124(5) yes C102a C101a C105a . . . 112.6(11) yes C102a C101a C109a . . . 115.6(10) yes C105a C101a C109a . . . 120.0(11) yes C101a C102a C103a . . . 104.0(10) yes C101a C102a C112a . . . 123.2(11) yes C103a C102a C112a . . . 120.2(12) yes C102a C103a C104a . . . 111.3(11) yes C102a C103a C115a . . . 117.7(10) yes C104a C103a C115a . . . 118.1(13) yes C103a C104a C105a . . . 107.6(12) yes C103a C104a C118a . . . 125.6(13) yes C105a C104a C118a . . . 115.1(11) yes C101a C105a C104a . . . 104.3(10) yes C101a C105a C106a . . . 122.2(12) yes C104a C105a C106a . . . 120.2(13) yes C105a C106a C107a . . . 120.5(12) yes C105a C106a C120a . . . 120.9(12) yes C107a C106a C120a . . . 106.5(11) yes C106a C107a C108a . . . 117.0(11) yes C106a C107a C122a . . . 107.3(11) yes C108a C107a C122a . . . 123.3(11) yes C107a C108a C109a . . . 122.6(11) yes C107a C108a C125a . . . 116.8(11) yes C109a C108a C125a . . . 107.2(9) yes C101a C109a C108a . . . 117.7(11) yes C101a C109a C110a . . . 121.4(10) yes C108a C109a C110a . . . 107.9(10) yes C109a C110a C111a . . . 118.9(11) yes C109a C110a C126a . . . 109.4(9) yes C111a C110a C126a . . . 120.2(11) yes C110a C111a C112a . . . 122.2(10) yes C110a C111a C129a . . . 118.8(11) yes C112a C111a C129a . . . 107.3(11) yes C102a C112a C111a . . . 118.5(10) yes C102a C112a C113a . . . 122.8(12) yes C111a C112a C113a . . . 106.5(10) yes C112a C113a C114a . . . 117.8(10) yes C112a C113a C130a . . . 110.9(11) yes C114a C113a C130a . . . 120.5(12) yes C113a C114a C115a . . . 122.2(12) yes C113a C114a C133a . . . 119.2(11) yes C115a C114a C133a . . . 106.1(11) yes C103a C115a C114a . . . 119.2(12) yes C103a C115a C116a . . . 117.2(11) yes C114a C115a C116a . . . 111.5(12) yes C115a C116a C117a . . . 123.6(13) yes C115a C116a C134a . . . 104.5(10) yes C117a C116a C134a . . . 119.4(12) yes C116a C117a C118a . . . 118.9(13) yes C116a C117a C137a . . . 121.8(12) yes C118a C117a C137a . . . 108.7(10) yes C104a C118a C117a . . . 116.5(11) yes C104a C118a C119a . . . 124.8(12) yes C117a C118a C119a . . . 105.2(12) yes C118a C119a C120a . . . 118.8(12) yes C118a C119a C138a . . . 110.0(11) yes C120a C119a C138a . . . 120.2(11) yes C106a C120a C119a . . . 120.2(11) yes C106a C120a C121a . . . 109.3(11) yes C119a C120a C121a . . . 118.9(12) yes C120a C121a C122a . . . 107.5(11) yes C120a C121a C140a . . . 124.2(11) yes C122a C121a C140a . . . 119.6(11) yes C107a C122a C121a . . . 109.4(11) yes C107a C122a C123a . . . 118.9(11) yes C121a C122a C123a . . . 122.9(11) yes C122a C123a C124a . . . 118.8(11) yes C122a C123a C142a . . . 113.4(11) yes C124a C123a C142a . . . 120.2(10) yes C123a C124a C125a . . . 120.8(10) yes C123a C124a C145a . . . 117.5(11) yes C125a C124a C145a . . . 115.0(10) yes C108a C125a C124a . . . 120.5(10) yes C108a C125a C126a . . . 107.3(9) yes C124a C125a C126a . . . 124.4(10) yes C110a C126a C125a . . . 108.1(9) yes C110a C126a C127a . . . 123.6(9) yes C125a C126a C127a . . . 119.4(10) yes C126a C127a C128a . . . 116.4(10) yes C126a C127a C146a . . . 115.4(9) yes C128a C127a C146a . . . 121.1(11) yes C127a C128a C129a . . . 118.6(10) yes C127a C128a C149a . . . 116.3(10) yes C129a C128a C149a . . . 117.2(11) yes C111a C129a C128a . . . 122.1(10) yes C111a C129a C130a . . . 108.2(10) yes C128a C129a C130a . . . 119.6(11) yes C113a C130a C129a . . . 107.0(10) yes C113a C130a C131a . . . 123.3(12) yes C129a C130a C131a . . . 121.5(11) yes C130a C131a C132a . . . 118.1(11) yes C130a C131a C150a . . . 118.1(11) yes C132a C131a C150a . . . 117.1(11) yes C131a C132a C133a . . . 118.3(11) yes C131a C132a C153a . . . 120.9(11) yes C133a C132a C153a . . . 113.4(11) yes C114a C133a C132a . . . 120.3(11) yes C114a C133a C134a . . . 107.8(10) yes C132a C133a C134a . . . 122.8(11) yes C116a C134a C133a . . . 110.0(12) yes C116a C134a C135a . . . 118.9(10) yes C133a C134a C135a . . . 121.9(10) yes C134a C135a C136a . . . 120.4(10) yes C134a C135a C154a . . . 114.5(10) yes C136a C135a C154a . . . 118.6(10) yes C135a C136a C137a . . . 117.6(11) yes C135a C136a C157a . . . 118.9(9) yes C137a C136a C157a . . . 116.4(9) yes C117a C137a C136a . . . 121.5(10) yes C117a C137a C138a . . . 108.7(12) yes C136a C137a C138a . . . 119.9(10) yes C119a C138a C137a . . . 107.3(10) yes C119a C138a C139a . . . 120.2(11) yes C137a C138a C139a . . . 123.9(11) yes C138a C139a C140a . . . 121.4(11) yes C138a C139a C158a . . . 114.8(10) yes C140a C139a C158a . . . 115.8(11) yes C121a C140a C139a . . . 114.7(11) yes C121a C140a C141a . . . 116.3(11) yes C139a C140a C141a . . . 122.5(11) yes C140a C141a C142a . . . 122.1(12) yes C140a C141a C160a . . . 118.3(11) yes C142a C141a C160a . . . 109.4(10) yes C123a C142a C141a . . . 123.3(11) yes C123a C142a C143a . . . 119.1(11) yes C141a C142a C143a . . . 108.2(11) yes C142a C143a C144a . . . 122.3(12) yes C142a C143a C161a . . . 106.8(10) yes C144a C143a C161a . . . 120.6(11) yes C143a C144a C145a . . . 118.5(11) yes C143a C144a C164a . . . 122.9(13) yes C145a C144a C164a . . . 107.2(11) yes C124a C145a C144a . . . 122.2(11) yes C124a C145a C146a . . . 119.2(10) yes C144a C145a C146a . . . 109.1(11) yes C127a C146a C145a . . . 124.3(10) yes C127a C146a C147a . . . 120.0(10) yes C145a C146a C147a . . . 106.3(11) yes C146a C147a C148a . . . 119.3(11) yes C146a C147a C164a . . . 109.7(10) yes C148a C147a C164a . . . 121.6(13) yes C147a C148a C149a . . . 120.5(12) yes C147a C148a C165a . . . 117.9(12) yes C149a C148a C165a . . . 107.1(10) yes C128a C149a C148a . . . 122.0(10) yes C128a C149a C150a . . . 121.3(11) yes C148a C149a C150a . . . 109.2(11) yes C131a C150a C149a . . . 120.5(11) yes C131a C150a C151a . . . 122.9(12) yes C149a C150a C151a . . . 107.3(11) yes C150a C151a C152a . . . 119.0(12) yes C150a C151a C165a . . . 109.7(11) yes C152a C151a C165a . . . 120.7(12) yes C151a C152a C153a . . . 120.1(12) yes C151a C152a C168a . . . 119.5(11) yes C153a C152a C168a . . . 108.5(11) yes C132a C153a C152a . . . 119.5(11) yes C132a C153a C154a . . . 124.1(10) yes C152a C153a C154a . . . 108.1(11) yes C135a C154a C153a . . . 120.6(11) yes C135a C154a C155a . . . 120.4(9) yes C153a C154a C155a . . . 108.5(10) yes C154a C155a C156a . . . 120.3(10) yes C154a C155a C168a . . . 106.3(10) yes C156a C155a C168a . . . 120.8(11) yes C155a C156a C157a . . . 120.5(11) yes C155a C156a C170a . . . 120.8(10) yes C157a C156a C170a . . . 108.5(9) yes C136a C157a C156a . . . 121.1(9) yes C136a C157a C158a . . . 121.3(11) yes C156a C157a C158a . . . 108.5(10) yes C139a C158a C157a . . . 121.6(10) yes C139a C158a C159a . . . 121.7(11) yes C157a C158a C159a . . . 108.4(10) yes C158a C159a C160a . . . 119.5(12) yes C158a C159a C170a . . . 108.0(10) yes C160a C159a C170a . . . 118.9(11) yes C141a C160a C159a . . . 121.7(12) yes C141a C160a C161a . . . 106.7(11) yes C159a C160a C161a . . . 122.4(11) yes C143a C161a C160a . . . 108.7(11) yes C143a C161a C162a . . . 117.6(11) yes C160a C161a C162a . . . 118.8(11) yes C161a C162a C163a . . . 122.5(13) yes C161a C162a C169a . . . 120.7(11) yes C163a C162a C169a . . . 106.4(10) yes C162a C163a C164a . . . 120.7(11) yes C162a C163a C166a . . . 111.3(11) yes C164a C163a C166a . . . 114.4(12) yes C144a C164a C147a . . . 107.7(12) yes C144a C164a C163a . . . 115.6(12) yes C147a C164a C163a . . . 122.6(11) yes C148a C165a C151a . . . 106.7(11) yes C148a C165a C166a . . . 121.1(11) yes C151a C165a C166a . . . 120.6(12) yes C163a C166a C165a . . . 122.2(13) yes C163a C166a C167a . . . 103.7(10) yes C165a C166a C167a . . . 120.8(11) yes C166a C167a C168a . . . 117.8(11) yes C166a C167a C169a . . . 109.4(10) yes C168a C167a C169a . . . 120.7(11) yes C152a C168a C155a . . . 108.5(11) yes C152a C168a C167a . . . 120.5(12) yes C155a C168a C167a . . . 118.2(10) yes C162a C169a C167a . . . 109.1(11) yes C162a C169a C170a . . . 118.2(10) yes C167a C169a C170a . . . 120.3(11) yes C156a C170a C159a . . . 106.6(10) yes C156a C170a C169a . . . 119.2(9) yes C159a C170a C169a . . . 120.9(11) yes C202a C201a C205a . . . 111.5(14) yes C202a C201a C209a . . . 124.3(15) yes C205a C201a C209a . . . 113.5(14) yes C201a C202a C203a . . . 108.2(12) yes C201a C202a C212a . . . 121.2(17) yes C203a C202a C212a . . . 117.3(14) yes C202a C203a C204a . . . 103.8(13) yes C202a C203a C215a . . . 115.0(13) yes C204a C203a C215a . . . 128.7(13) yes C203a C204a C205a . . . 116.7(13) yes C203a C204a C218a . . . 119.9(14) yes C205a C204a C218a . . . 110.1(14) yes C201a C205a C204a . . . 99.4(12) yes C201a C205a C206a . . . 123.0(17) yes C204a C205a C206a . . . 125.5(14) yes C205a C206a C207a . . . 126.3(15) yes C205a C206a C220a . . . 123.6(14) yes C207a C206a C220a . . . 96.2(14) yes C206a C207a C208a . . . 111.8(15) yes C206a C207a C222a . . . 118.2(13) yes C208a C207a C222a . . . 118.5(15) yes C207a C208a C209a . . . 121.3(16) yes C207a C208a C225a . . . 116.6(14) yes C209a C208a C225a . . . 109.7(13) yes C201a C209a C208a . . . 123.6(14) yes C201a C209a C210a . . . 114.2(13) yes C208a C209a C210a . . . 108.0(15) yes C209a C210a C211a . . . 120.9(15) yes C209a C210a C226a . . . 106.6(13) yes C211a C210a C226a . . . 121.6(14) yes C210a C211a C212a . . . 118.6(13) yes C210a C211a C229a . . . 116.3(14) yes C212a C211a C229a . . . 112.3(14) yes C202a C212a C211a . . . 120.8(15) yes C202a C212a C213a . . . 126.0(14) yes C211a C212a C213a . . . 100.3(14) yes C212a C213a C214a . . . 113.7(13) yes C212a C213a C230a . . . 116.1(14) yes C214a C213a C230a . . . 120.4(14) yes C213a C214a C215a . . . 120.9(14) yes C213a C214a C234a . . . 113.7(14) yes C215a C214a C234a . . . 110.0(11) yes C203a C215a C214a . . . 126.6(14) yes C203a C215a C216a . . . 110.8(11) yes C214a C215a C216a . . . 111.9(13) yes C215a C216a C217a . . . 124.5(14) yes C215a C216a C235a . . . 100.9(11) yes C217a C216a C235a . . . 122.7(14) yes C216a C217a C218a . . . 122.3(12) yes C216a C217a C238a . . . 121.9(14) yes C218a C217a C238a . . . 103.1(13) yes C204a C218a C217a . . . 113.3(12) yes C204a C218a C219a . . . 124.2(14) yes C217a C218a C219a . . . 110.4(14) yes C218a C219a C220a . . . 127.2(13) yes C218a C219a C239a . . . 111.8(14) yes C220a C219a C239a . . . 108.2(14) yes C206a C220a C219a . . . 109.0(14) yes C206a C220a C221a . . . 111.2(14) yes C219a C220a C221a . . . 128.7(14) yes C220a C221a C222a . . . 113.3(13) yes C220a C221a C241a . . . 124.0(14) yes C222a C221a C241a . . . 114.2(13) yes C207a C222a C221a . . . 100.8(14) yes C207a C222a C223a . . . 125.4(13) yes C221a C222a C223a . . . 125.2(12) yes C222a C223a C224a . . . 120.3(13) yes C222a C223a C243a . . . 117.9(12) yes C224a C223a C243a . . . 115.1(12) yes C223a C224a C225a . . . 116.1(13) yes C223a C224a C246a . . . 122.2(11) yes C225a C224a C246a . . . 114.7(11) yes C208a C225a C224a . . . 122.8(12) yes C208a C225a C226a . . . 104.5(14) yes C224a C225a C226a . . . 123.2(12) yes C210a C226a C225a . . . 111.0(13) yes C210a C226a C227a . . . 121.0(13) yes C225a C226a C227a . . . 117.7(13) yes C226a C227a C228a . . . 115.8(13) yes C226a C227a C247a . . . 115.2(13) yes C228a C227a C247a . . . 122.5(14) yes C227a C228a C229a . . . 120.6(14) yes C227a C228a C264a . . . 112.3(13) yes C229a C228a C264a . . . 120.4(15) yes C211a C229a C228a . . . 124.5(15) yes C211a C229a C230a . . . 104.7(12) yes C228a C229a C230a . . . 122.4(14) yes C213a C230a C229a . . . 106.5(14) yes C213a C230a C231a . . . 129.2(14) yes C229a C230a C231a . . . 115.7(13) yes C230a C231a C232a . . . 108.6(12) yes C230a C231a C263a . . . 121.8(14) yes C232a C231a C263a . . . 123.5(12) yes C231a C232a C234a . . . 123.0(12) yes C231a C232a C260a . . . 108.5(13) yes C234a C232a C260a . . . 121.7(13) yes C254a C233a C257a . . . 109.0(14) yes C254a C233a C270a . . . 121.6(15) yes C257a C233a C270a . . . 118.6(13) yes C214a C234a C232a . . . 124.6(13) yes C214a C234a C235a . . . 103.4(12) yes C232a C234a C235a . . . 124.2(13) yes C216a C235a C234a . . . 113.8(11) yes C216a C235a C236a . . . 119.8(11) yes C234a C235a C236a . . . 118.2(13) yes C235a C236a C237a . . . 120.2(12) yes C235a C236a C259a . . . 117.0(11) yes C237a C236a C259a . . . 116.7(14) yes C236a C237a C238a . . . 116.6(12) yes C236a C237a C256a . . . 121.3(13) yes C238a C237a C256a . . . 114.6(13) yes C217a C238a C237a . . . 118.2(12) yes C217a C238a C239a . . . 113.6(13) yes C237a C238a C239a . . . 118.5(14) yes C219a C239a C238a . . . 101.0(13) yes C219a C239a C240a . . . 124.5(14) yes C238a C239a C240a . . . 125.7(15) yes C239a C240a C241a . . . 121.8(14) yes C239a C240a C255a . . . 117.2(14) yes C241a C240a C255a . . . 114.3(12) yes C221a C241a C240a . . . 112.5(13) yes C221a C241a C242a . . . 116.8(13) yes C240a C241a C242a . . . 121.6(14) yes C241a C242a C243a . . . 131.5(13) yes C241a C242a C253a . . . 123.8(15) yes C243a C242a C253a . . . 98.3(12) yes C223a C243a C242a . . . 112.7(13) yes C223a C243a C244a . . . 120.3(12) yes C242a C243a C244a . . . 116.2(13) yes C243a C244a C245a . . . 129.1(13) yes C243a C244a C252a . . . 105.3(13) yes C245a C244a C252a . . . 115.3(13) yes C244a C245a C246a . . . 115.8(13) yes C244a C245a C249a . . . 133.8(14) yes C246a C245a C249a . . . 97.7(11) yes C224a C246a C245a . . . 117.1(10) yes C224a C246a C247a . . . 119.5(13) yes C245a C246a C247a . . . 114.7(12) yes C227a C247a C246a . . . 126.7(13) yes C227a C247a C248a . . . 118.8(13) yes C246a C247a C248a . . . 103.9(12) yes C247a C248a C249a . . . 102.8(12) yes C247a C248a C265a . . . 115.2(15) yes C249a C248a C265a . . . 129.4(14) yes C245a C249a C248a . . . 120.6(14) yes C245a C249a C250a . . . 107.4(11) yes C248a C249a C250a . . . 120.1(14) yes C249a C250a C251a . . . 121.0(13) yes C249a C250a C267a . . . 110.1(12) yes C251a C250a C267a . . . 116.1(15) yes C250a C251a C252a . . . 127.1(14) yes C250a C251a C270a . . . 104.4(13) yes C252a C251a C270a . . . 116.4(15) yes C244a C252a C251a . . . 114.6(12) yes C244a C252a C253a . . . 103.8(13) yes C251a C252a C253a . . . 127.4(16) yes C242a C253a C252a . . . 115.9(13) yes C242a C253a C254a . . . 115.5(14) yes C252a C253a C254a . . . 118.4(15) yes C233a C254a C253a . . . 117.1(13) yes C233a C254a C255a . . . 106.3(14) yes C253a C254a C255a . . . 121.2(15) yes C240a C255a C254a . . . 122.3(14) yes C240a C255a C256a . . . 116.4(13) yes C254a C255a C256a . . . 113.8(14) yes C237a C256a C255a . . . 125.4(14) yes C237a C256a C257a . . . 121.6(13) yes C255a C256a C257a . . . 103.9(13) yes C233a C257a C256a . . . 107.0(13) yes C233a C257a C258a . . . 125.6(15) yes C256a C257a C258a . . . 115.4(15) yes C257a C258a C259a . . . 123.1(14) yes C257a C258a C269a . . . 114.8(16) yes C259a C258a C269a . . . 109.6(13) yes C236a C259a C258a . . . 121.6(12) yes C236a C259a C260a . . . 121.0(12) yes C258a C259a C260a . . . 107.5(14) yes C232a C260a C259a . . . 115.7(13) yes C232a C260a C261a . . . 129.9(14) yes C259a C260a C261a . . . 105.9(13) yes C260a C261a C262a . . . 120.3(13) yes C260a C261a C269a . . . 116.1(14) yes C262a C261a C269a . . . 110.7(15) yes C261a C262a C263a . . . 109.9(14) yes C261a C262a C266a . . . 118.6(13) yes C263a C262a C266a . . . 120.7(13) yes C231a C263a C262a . . . 127.7(13) yes C231a C263a C264a . . . 122.2(14) yes C262a C263a C264a . . . 99.6(13) yes C228a C264a C263a . . . 115.6(13) yes C228a C264a C265a . . . 123.1(15) yes C263a C264a C265a . . . 112.7(13) yes C248a C265a C264a . . . 127.8(16) yes C248a C265a C266a . . . 112.2(13) yes C264a C265a C266a . . . 109.4(14) yes C262a C266a C265a . . . 97.6(13) yes C262a C266a C267a . . . 131.5(15) yes C265a C266a C267a . . . 116.4(14) yes C250a C267a C266a . . . 131.4(14) yes C250a C267a C268a . . . 104.9(12) yes C266a C267a C268a . . . 113.2(16) yes C267a C268a C269a . . . 115.7(14) yes C267a C268a C270a . . . 104.5(13) yes C269a C268a C270a . . . 126.2(16) yes C258a C269a C261a . . . 100.9(15) yes C258a C269a C268a . . . 116.6(13) yes C261a C269a C268a . . . 129.6(15) yes C233a C270a C251a . . . 118.8(13) yes C233a C270a C268a . . . 118.0(16) yes C251a C270a C268a . . . 110.0(13) yes