data_I _database_code_depnum_ccdc_archive 'CCDC 1879471' #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic 2019-02-08 _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code LQ5021 _journal_coeditor_notes ? _journal_paper_category FA _journal_techeditor_code ? _iucr_compatibility_tag ACTA95 _journal_techeditor_notes ; ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H19 N O3' _chemical_formula_weight 177.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.6559(2) _cell_length_b 29.8416(6) _cell_length_c 30.1248(7) _cell_angle_alpha 90 _cell_angle_beta 98.5400(10) _cell_angle_gamma 90 _cell_volume 8584.1(3) _cell_formula_units_Z 32 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 1234 _cell_measurement_theta_min 4 _cell_measurement_theta_max 40 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.097 _exptl_crystal_F_000 3136 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.326 _exptl_crystal_size_mid 0.212 _exptl_crystal_size_min 0.098 _exptl_absorpt_coefficient_mu 0.677 _shelx_estimated_absorpt_T_min 0.809 _shelx_estimated_absorpt_T_max 0.937 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6484 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 123474 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 2.962 _diffrn_reflns_theta_max 80.174 _diffrn_reflns_theta_full 67.679 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.980 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.950 _diffrn_reflns_point_group_measured_fraction_full 0.995 _reflns_number_total 35695 _reflns_number_gt 28820 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.901 _reflns_Friedel_fraction_max 0.919 _reflns_Friedel_fraction_full 0.992 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+2.5076P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 11798 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.00(4) _chemical_absolute_configuration rm _refine_ls_number_reflns 35695 _refine_ls_number_parameters 1834 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0641 _refine_ls_R_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.1344 _refine_ls_wR_factor_gt 0.1206 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O83 O 0.90280(18) 0.14068(5) 0.08707(7) 0.0311(4) Uani 1 1 d . . . . . O163 O 0.10703(19) 1.01615(5) 0.41722(7) 0.0333(4) Uani 1 1 d . . . . . O143 O 0.40687(18) 0.26416(5) 0.10036(7) 0.0320(4) Uani 1 1 d . . . . . O402 O 0.87056(19) 0.85734(6) 0.47760(7) 0.0328(4) Uani 1 1 d G . . . . H40A H 0.8804 0.8296 0.4699 0.049 Uiso 1 1 d G U . . . H40B H 0.7918 0.8657 0.4620 0.049 Uiso 1 1 d G U . . . O411 O 0.12176(19) 0.72935(6) 0.01096(7) 0.0318(4) Uani 1 1 d . . . . . H41A H 0.121(3) 0.7015(12) 0.0187(11) 0.048 Uiso 1 1 d . U . . . H41B H 0.199(4) 0.7373(11) 0.0241(11) 0.048 Uiso 1 1 d . U . . . O23 O 0.88745(19) 0.88989(5) 0.06970(8) 0.0342(4) Uani 1 1 d . . . . . O416 O 0.65273(19) 0.10625(6) 0.04600(7) 0.0329(4) Uani 1 1 d G . . . . H41C H 0.7348 0.1150 0.0589 0.049 Uiso 1 1 d G U . . . H41D H 0.6466 0.0786 0.0546 0.049 Uiso 1 1 d G U . . . O223 O 0.59712(19) 0.14039(5) 0.40558(8) 0.0346(4) Uani 1 1 d . . . . . O404 O 0.87133(19) 0.60385(6) 0.48839(7) 0.0328(4) Uani 1 1 d G . . . . H40C H 0.8785 0.5764 0.4794 0.049 Uiso 1 1 d G U . . . H40D H 0.7977 0.6143 0.4714 0.049 Uiso 1 1 d G U . . . O3 O 0.39496(19) 1.01507(5) 0.07857(8) 0.0350(4) Uani 1 1 d . . . . . O409 O 0.1491(2) 0.98066(6) 0.03367(7) 0.0350(4) Uani 1 1 d G . . . . H40E H 0.2281 0.9897 0.0487 0.052 Uiso 1 1 d G U . . . H40F H 0.1433 0.9526 0.0410 0.052 Uiso 1 1 d G U . . . O161 O -0.11483(19) 1.02014(5) 0.42867(8) 0.0352(4) Uani 1 1 d . . . . . O43 O 0.87614(18) 0.64106(5) 0.05333(7) 0.0333(4) Uani 1 1 d . . . . . O412 O 0.6352(2) 0.59758(6) 0.01273(7) 0.0388(5) Uani 1 1 d G . . . . H41E H 0.6360 0.5709 0.0244 0.058 Uiso 1 1 d G U . . . H41F H 0.7111 0.6102 0.0263 0.058 Uiso 1 1 d G U . . . O407 O 0.34917(19) 0.22769(7) 0.45056(7) 0.0332(4) Uani 1 1 d . . . . . H40G H 0.274(4) 0.2376(12) 0.4383(12) 0.050 Uiso 1 1 d . U . . . H40H H 0.351(4) 0.2015(12) 0.4388(12) 0.050 Uiso 1 1 d . U . . . O63 O 0.8903(2) 0.39108(6) 0.06658(8) 0.0385(5) Uani 1 1 d . . . . . O41 O 1.10099(19) 0.64381(6) 0.04495(7) 0.0377(5) Uani 1 1 d . . . . . O103 O 0.36963(18) 0.76601(5) 0.04954(7) 0.0342(4) Uani 1 1 d . . . . . O414 O 0.64205(19) 0.34795(6) 0.04492(7) 0.0354(4) Uani 1 1 d G . . . . H41G H 0.7235 0.3599 0.0540 0.053 Uiso 1 1 d G U . . . H41H H 0.6462 0.3216 0.0575 0.053 Uiso 1 1 d G U . . . O203 O 0.11464(19) 0.51708(5) 0.44379(7) 0.0354(4) Uani 1 1 d . . . . . O81 O 1.12504(18) 0.14419(5) 0.07645(7) 0.0355(4) Uani 1 1 d . . . . . O243 O 0.62170(19) 0.89233(5) 0.43717(8) 0.0367(5) Uani 1 1 d . . . . . O21 O 1.11104(19) 0.89344(6) 0.06010(8) 0.0378(5) Uani 1 1 d . . . . . O183 O 0.11963(18) 0.76676(5) 0.44065(7) 0.0327(4) Uani 1 1 d . . . . . O401 O 0.3541(2) 0.98365(6) 0.46785(8) 0.0364(4) Uani 1 1 d G . . . . H40I H 0.2780 0.9925 0.4510 0.055 Uiso 1 1 d G U . . . H40J H 0.3664 0.9563 0.4592 0.055 Uiso 1 1 d G U . . . O141 O 0.63278(19) 0.26914(6) 0.09414(8) 0.0408(5) Uani 1 1 d . . . . . O403 O 0.35933(19) 0.72778(6) 0.49061(6) 0.0358(4) Uani 1 1 d G . . . . H40K H 0.3631 0.7009 0.4795 0.054 Uiso 1 1 d G U . . . H40L H 0.2874 0.7401 0.4744 0.054 Uiso 1 1 d G U . . . O263 O 0.62639(19) 0.64146(5) 0.44767(8) 0.0368(5) Uani 1 1 d . . . . . O303 O 0.10017(19) 0.26753(5) 0.42080(8) 0.0363(5) Uani 1 1 d . . . . . O101 O 0.59806(19) 0.76938(6) 0.04772(8) 0.0370(5) Uani 1 1 d . . . . . O201 O -0.11136(19) 0.51968(6) 0.45069(8) 0.0387(5) Uani 1 1 d . . . . . O61 O 1.1166(2) 0.39339(6) 0.06067(8) 0.0404(5) Uani 1 1 d . . . . . O413 O 0.1433(2) 0.47623(6) 0.02054(8) 0.0401(5) Uani 1 1 d G . . . . H41I H 0.1390 0.4481 0.0279 0.060 Uiso 1 1 d G U . . . H41J H 0.2189 0.4862 0.0369 0.060 Uiso 1 1 d G U . . . O283 O 0.60146(19) 0.39114(5) 0.41217(8) 0.0380(5) Uani 1 1 d . . . . . O410 O 0.6463(2) 0.85508(6) 0.01511(7) 0.0367(4) Uani 1 1 d G . . . . H41K H 0.6395 0.8268 0.0215 0.055 Uiso 1 1 d G U . . . H41L H 0.7226 0.8639 0.0319 0.055 Uiso 1 1 d G U . . . O123 O 0.3808(2) 0.51497(6) 0.06806(9) 0.0423(5) Uani 1 1 d . . . . . O405 O 0.3606(2) 0.47266(6) 0.47223(8) 0.0407(5) Uani 1 1 d G . . . . H40M H 0.3557 0.4463 0.4596 0.061 Uiso 1 1 d G U . . . H40N H 0.2845 0.4862 0.4602 0.061 Uiso 1 1 d G U . . . O181 O -0.10432(19) 0.77026(6) 0.44999(8) 0.0372(5) Uani 1 1 d . . . . . O1 O 0.6229(2) 1.01874(6) 0.07509(8) 0.0407(5) Uani 1 1 d . . . . . O408 O 0.8313(2) 0.10479(6) 0.45929(7) 0.0415(5) Uani 1 1 d G . . . . H40O H 0.7540 0.1139 0.4433 0.062 Uiso 1 1 d G U . . . H40P H 0.8444 0.0781 0.4491 0.062 Uiso 1 1 d G U . . . O261 O 0.39879(19) 0.64445(6) 0.45113(8) 0.0390(5) Uani 1 1 d . . . . . O241 O 0.3943(2) 0.89595(6) 0.44158(9) 0.0407(5) Uani 1 1 d . . . . . O221 O 0.36927(19) 0.14521(6) 0.40882(8) 0.0400(5) Uani 1 1 d . . . . . O301 O -0.12473(19) 0.27028(6) 0.42844(8) 0.0406(5) Uani 1 1 d . . . . . O415 O 0.1841(2) 0.22690(7) 0.04154(8) 0.0486(5) Uani 1 1 d G . . . . H41M H 0.2613 0.2355 0.0580 0.073 Uiso 1 1 d G U . . . H41N H 0.1716 0.1996 0.0502 0.073 Uiso 1 1 d G U . . . O406 O 0.8273(3) 0.35163(7) 0.46816(9) 0.0478(6) Uani 1 1 d . . . . . H40Q H 0.760(4) 0.3626(14) 0.4534(14) 0.072 Uiso 1 1 d . U . . . H40R H 0.832(4) 0.3253(14) 0.4604(14) 0.072 Uiso 1 1 d . U . . . N247 N 0.6340(2) 0.73218(6) 0.45447(7) 0.0252(4) Uani 1 1 d . . . . . H24C H 0.7231 0.7428 0.4568 0.038 Uiso 1 1 calc R U . . . H24D H 0.6356 0.7017 0.4540 0.038 Uiso 1 1 calc R U . . . H24E H 0.5945 0.7417 0.4784 0.038 Uiso 1 1 calc R U . . . N187 N 0.1335(2) 0.60769(6) 0.44773(8) 0.0270(4) Uani 1 1 d . . . . . H18A H 0.2235 0.6176 0.4510 0.040 Uiso 1 1 calc R U . . . H18B H 0.1326 0.5772 0.4460 0.040 Uiso 1 1 calc R U . . . H18C H 0.0930 0.6166 0.4717 0.040 Uiso 1 1 calc R U . . . O121 O 0.6048(2) 0.51733(6) 0.05950(9) 0.0483(6) Uani 1 1 d . . . . . N27 N 0.8628(2) 0.73175(6) 0.05136(7) 0.0276(4) Uani 1 1 d . . . . . H27A H 0.7736 0.7425 0.0474 0.041 Uiso 1 1 calc R U . . . H27B H 0.8611 0.7013 0.0513 0.041 Uiso 1 1 calc R U . . . H27C H 0.9076 0.7417 0.0287 0.041 Uiso 1 1 calc R U . . . N47 N 0.8682(2) 0.48165(6) 0.05963(8) 0.0283(5) Uani 1 1 d . . . . . H47A H 0.7773 0.4906 0.0574 0.042 Uiso 1 1 calc R U . . . H47B H 0.8733 0.4514 0.0632 0.042 Uiso 1 1 calc R U . . . H47C H 0.9029 0.4895 0.0342 0.042 Uiso 1 1 calc R U . . . N167 N 0.1307(2) 0.85776(6) 0.43859(8) 0.0287(5) Uani 1 1 d . . . . . H16A H 0.2206 0.8680 0.4425 0.043 Uiso 1 1 calc R U . . . H16B H 0.1309 0.8273 0.4392 0.043 Uiso 1 1 calc R U . . . H16C H 0.0863 0.8684 0.4610 0.043 Uiso 1 1 calc R U . . . N107 N 0.3653(2) 0.60518(6) 0.05002(8) 0.0293(5) Uani 1 1 d . . . . . H10D H 0.2756 0.6155 0.0463 0.044 Uiso 1 1 calc R U . . . H10E H 0.3653 0.5749 0.0535 0.044 Uiso 1 1 calc R U . . . H10F H 0.4054 0.6123 0.0254 0.044 Uiso 1 1 calc R U . . . N147 N 0.3905(2) 0.10702(6) 0.08180(8) 0.0276(5) Uani 1 1 d . . . . . H14A H 0.3017 0.1178 0.0749 0.041 Uiso 1 1 calc R U . . . H14B H 0.3886 0.0765 0.0811 0.041 Uiso 1 1 calc R U . . . H14C H 0.4436 0.1173 0.0614 0.041 Uiso 1 1 calc R U . . . N287 N 0.6102(2) 0.23233(6) 0.41468(7) 0.0245(4) Uani 1 1 d . . . . . H28C H 0.6992 0.2428 0.4221 0.037 Uiso 1 1 calc R U . . . H28D H 0.6120 0.2020 0.4120 0.037 Uiso 1 1 calc R U . . . H28E H 0.5587 0.2400 0.4365 0.037 Uiso 1 1 calc R U . . . N7 N 0.3706(2) 0.85681(6) 0.04965(8) 0.0279(5) Uani 1 1 d . . . . . H7A H 0.2822 0.8681 0.0473 0.042 Uiso 1 1 calc R U . . . H7B H 0.3665 0.8264 0.0479 0.042 Uiso 1 1 calc R U . . . H7C H 0.4132 0.8677 0.0269 0.042 Uiso 1 1 calc R U . . . O281 O 0.3775(2) 0.39506(6) 0.42092(10) 0.0491(6) Uani 1 1 d . . . . . N267 N 0.6237(2) 0.48117(6) 0.43564(9) 0.0311(5) Uani 1 1 d . . . . . H26C H 0.7140 0.4908 0.4417 0.047 Uiso 1 1 calc R U . . . H26D H 0.6224 0.4512 0.4298 0.047 Uiso 1 1 calc R U . . . H26E H 0.5794 0.4866 0.4597 0.047 Uiso 1 1 calc R U . . . N127 N 0.3811(2) 0.35524(6) 0.08044(8) 0.0274(5) Uani 1 1 d . . . . . H12A H 0.2915 0.3650 0.0727 0.041 Uiso 1 1 calc R U . . . H12B H 0.3807 0.3254 0.0864 0.041 Uiso 1 1 calc R U . . . H12C H 0.4302 0.3604 0.0574 0.041 Uiso 1 1 calc R U . . . N307 N 0.1120(2) 0.10784(6) 0.41741(8) 0.0263(4) Uani 1 1 d . . . . . H30D H 0.2007 0.1176 0.4165 0.040 Uiso 1 1 calc R U . . . H30E H 0.1091 0.0775 0.4147 0.040 Uiso 1 1 calc R U . . . H30F H 0.0854 0.1159 0.4440 0.040 Uiso 1 1 calc R U . . . N207 N 0.1191(2) 0.35819(6) 0.42857(9) 0.0298(5) Uani 1 1 d . . . . . H20A H 0.2091 0.3673 0.4287 0.045 Uiso 1 1 calc R U . . . H20B H 0.1133 0.3281 0.4238 0.045 Uiso 1 1 calc R U . . . H20C H 0.0920 0.3647 0.4555 0.045 Uiso 1 1 calc R U . . . N67 N 0.8873(2) 0.23192(6) 0.08292(7) 0.0280(4) Uani 1 1 d . . . . . H67A H 0.7987 0.2421 0.0835 0.042 Uiso 1 1 calc R U . . . H67B H 0.8906 0.2019 0.0882 0.042 Uiso 1 1 calc R U . . . H67C H 0.9122 0.2376 0.0555 0.042 Uiso 1 1 calc R U . . . N87 N 0.8844(2) -0.01877(6) 0.07413(8) 0.0289(5) Uani 1 1 d . . . . . H87A H 0.7957 -0.0081 0.0728 0.043 Uiso 1 1 calc R U . . . H87B H 0.8830 -0.0492 0.0750 0.043 Uiso 1 1 calc R U . . . H87C H 0.9207 -0.0097 0.0494 0.043 Uiso 1 1 calc R U . . . N227 N 0.6217(2) -0.01626(6) 0.43296(9) 0.0306(5) Uani 1 1 d . . . . . H22A H 0.7090 -0.0041 0.4385 0.046 Uiso 1 1 calc R U . . . H22B H 0.6282 -0.0466 0.4348 0.046 Uiso 1 1 calc R U . . . H22C H 0.5694 -0.0060 0.4536 0.046 Uiso 1 1 calc R U . . . C82 C 1.0158(3) 0.12288(7) 0.08007(9) 0.0258(5) Uani 1 1 d . . . . . C42 C 0.9925(3) 0.62289(8) 0.05074(9) 0.0280(5) Uani 1 1 d . . . . . C22 C 1.0021(3) 0.87208(8) 0.06443(10) 0.0287(5) Uani 1 1 d . . . . . C142 C 0.5253(3) 0.24724(8) 0.09945(9) 0.0283(5) Uani 1 1 d . . . . . C162 C -0.0068(3) 0.99853(8) 0.42358(9) 0.0274(5) Uani 1 1 d . . . . . C202 C -0.0016(3) 0.49869(8) 0.44588(10) 0.0294(5) Uani 1 1 d . . . . . C102 C 0.4873(3) 0.74798(8) 0.04836(9) 0.0281(5) Uani 1 1 d . . . . . C146 C 0.4513(3) 0.12226(8) 0.12714(9) 0.0297(5) Uani 1 1 d . . . . . H14D H 0.5500 0.1123 0.1335 0.036 Uiso 1 1 calc R U . . . H14E H 0.3998 0.1080 0.1495 0.036 Uiso 1 1 calc R U . . . C62 C 1.0063(3) 0.37259(8) 0.06471(10) 0.0299(5) Uani 1 1 d . . . . . C86 C 0.9721(3) -0.00147(8) 0.11495(10) 0.0306(6) Uani 1 1 d . . . . . H86A H 1.0699 -0.0115 0.1151 0.037 Uiso 1 1 calc R U . . . H86B H 0.9386 -0.0143 0.1417 0.037 Uiso 1 1 calc R U . . . C262 C 0.5087(3) 0.62332(8) 0.44764(10) 0.0308(6) Uani 1 1 d . . . . . C182 C 0.0045(3) 0.74884(8) 0.44493(10) 0.0289(5) Uani 1 1 d . . . . . C165 C 0.0605(3) 0.92450(7) 0.38994(10) 0.0293(5) Uani 1 1 d . . . . . H165 H 0.1606 0.9343 0.3946 0.035 Uiso 1 1 calc R U . . . C302 C -0.0149(3) 0.24917(8) 0.42504(10) 0.0295(6) Uani 1 1 d . . . . . C149 C 0.3817(3) 0.17298(9) 0.21337(9) 0.0383(6) Uani 1 1 d . . . . . H149 H 0.3722 0.1396 0.2123 0.046 Uiso 1 1 calc R U . . . C45 C 0.9409(3) 0.55473(8) 0.09607(9) 0.0299(5) Uani 1 1 d . . . . . H45 H 0.8398 0.5633 0.0929 0.036 Uiso 1 1 calc R U . . . C145 C 0.4455(3) 0.17350(7) 0.13242(9) 0.0278(5) Uani 1 1 d . . . . . H145 H 0.3473 0.1836 0.1220 0.033 Uiso 1 1 calc R U . . . C222 C 0.4796(3) 0.12315(8) 0.40756(10) 0.0313(6) Uani 1 1 d . . . . . C166 C 0.0569(3) 0.87346(8) 0.39482(10) 0.0315(6) Uani 1 1 d . . . . . H16D H -0.0419 0.8634 0.3914 0.038 Uiso 1 1 calc R U . . . H16E H 0.1005 0.8596 0.3705 0.038 Uiso 1 1 calc R U . . . C306 C 0.0155(3) 0.12824(8) 0.38005(9) 0.0301(5) Uani 1 1 d . . . . . H30G H -0.0813 0.1184 0.3820 0.036 Uiso 1 1 calc R U . . . H30H H 0.0401 0.1173 0.3512 0.036 Uiso 1 1 calc R U . . . C286 C 0.5465(3) 0.25227(8) 0.37134(9) 0.0276(5) Uani 1 1 d . . . . . H28F H 0.4471 0.2430 0.3648 0.033 Uiso 1 1 calc R U . . . H28G H 0.5951 0.2405 0.3471 0.033 Uiso 1 1 calc R U . . . C282 C 0.4834(3) 0.37379(8) 0.41286(11) 0.0340(6) Uani 1 1 d . . . . . C185 C 0.0608(3) 0.67774(8) 0.40482(9) 0.0296(5) Uani 1 1 d . . . . . H185 H 0.1612 0.6870 0.4077 0.035 Uiso 1 1 calc R U . . . C2 C 0.5102(3) 0.99753(8) 0.07349(10) 0.0317(6) Uani 1 1 d . . . . . C25 C 0.9355(3) 0.79892(8) 0.09909(9) 0.0290(5) Uani 1 1 d . . . . . H25 H 0.8355 0.8089 0.0946 0.035 Uiso 1 1 calc R U . . . C226 C 0.5545(3) -0.00330(8) 0.38745(10) 0.0339(6) Uani 1 1 d . . . . . H22D H 0.4559 -0.0136 0.3830 0.041 Uiso 1 1 calc R U . . . H22E H 0.6028 -0.0187 0.3650 0.041 Uiso 1 1 calc R U . . . C105 C 0.4369(3) 0.67738(8) 0.08947(9) 0.0301(5) Uani 1 1 d . . . . . H105 H 0.3364 0.6862 0.0879 0.036 Uiso 1 1 calc R U . . . C265 C 0.5620(3) 0.55648(8) 0.40098(10) 0.0328(6) Uani 1 1 d . . . . . H265 H 0.6632 0.5650 0.4047 0.039 Uiso 1 1 calc R U . . . C46 C 0.9510(3) 0.50357(8) 0.09866(10) 0.0320(6) Uani 1 1 d . . . . . H46A H 1.0503 0.4945 0.1004 0.038 Uiso 1 1 calc R U . . . H46B H 0.9174 0.4932 0.1264 0.038 Uiso 1 1 calc R U . . . C66 C 0.9857(3) 0.25520(8) 0.11811(9) 0.0319(6) Uani 1 1 d . . . . . H66A H 1.0826 0.2457 0.1158 0.038 Uiso 1 1 calc R U . . . H66B H 0.9649 0.2462 0.1481 0.038 Uiso 1 1 calc R U . . . C85 C 0.9698(3) 0.04983(7) 0.11816(9) 0.0277(5) Uani 1 1 d . . . . . H85 H 0.8712 0.0595 0.1191 0.033 Uiso 1 1 calc R U . . . C26 C 0.9382(3) 0.74784(8) 0.09494(10) 0.0312(6) Uani 1 1 d . . . . . H26A H 1.0367 0.7376 0.0983 0.037 Uiso 1 1 calc R U . . . H26B H 0.8949 0.7344 0.1196 0.037 Uiso 1 1 calc R U . . . C5 C 0.4493(3) 0.92085(8) 0.10172(10) 0.0310(6) Uani 1 1 d . . . . . H5 H 0.3498 0.9304 0.1011 0.037 Uiso 1 1 calc R U . . . C122 C 0.4983(3) 0.49687(8) 0.06744(11) 0.0369(7) Uani 1 1 d . . . . . C106 C 0.4459(3) 0.62607(8) 0.09026(10) 0.0331(6) Uani 1 1 d . . . . . H10G H 0.5453 0.6170 0.0924 0.040 Uiso 1 1 calc R U . . . H10H H 0.4101 0.6148 0.1173 0.040 Uiso 1 1 calc R U . . . C246 C 0.5512(3) 0.74885(8) 0.41266(9) 0.0302(5) Uani 1 1 d . . . . . H24F H 0.4525 0.7395 0.4119 0.036 Uiso 1 1 calc R U . . . H24G H 0.5864 0.7348 0.3868 0.036 Uiso 1 1 calc R U . . . C245 C 0.5566(3) 0.79976(8) 0.40762(9) 0.0286(5) Uani 1 1 d . . . . . H245 H 0.6560 0.8088 0.4070 0.034 Uiso 1 1 calc R U . . . C225 C 0.5576(3) 0.04729(8) 0.37926(10) 0.0320(6) Uani 1 1 d . . . . . H225 H 0.6567 0.0577 0.3868 0.038 Uiso 1 1 calc R U . . . C186 C 0.0545(3) 0.62653(8) 0.40617(9) 0.0314(6) Uani 1 1 d . . . . . H18D H -0.0446 0.6170 0.4037 0.038 Uiso 1 1 calc R U . . . H18E H 0.0930 0.6143 0.3800 0.038 Uiso 1 1 calc R U . . . C206 C 0.0266(3) 0.38159(8) 0.39246(10) 0.0325(6) Uani 1 1 d . . . . . H20D H -0.0715 0.3723 0.3931 0.039 Uiso 1 1 calc R U . . . H20E H 0.0519 0.3726 0.3631 0.039 Uiso 1 1 calc R U . . . C305 C 0.0208(3) 0.17966(8) 0.38061(9) 0.0286(5) Uani 1 1 d . . . . . H305 H 0.1187 0.1893 0.3784 0.034 Uiso 1 1 calc R U . . . C65 C 0.9755(3) 0.30632(8) 0.11383(10) 0.0311(6) Uani 1 1 d . . . . . H65 H 0.8767 0.3154 0.1155 0.037 Uiso 1 1 calc R U . . . C205 C 0.0374(3) 0.43262(8) 0.39712(10) 0.0311(6) Uani 1 1 d . . . . . H205 H 0.1373 0.4415 0.3973 0.037 Uiso 1 1 calc R U . . . C242 C 0.5063(3) 0.87459(8) 0.44170(10) 0.0313(6) Uani 1 1 d . . . . . C6 C 0.4515(3) 0.87025(8) 0.09327(10) 0.0312(6) Uani 1 1 d . . . . . H6A H 0.5498 0.8604 0.0943 0.037 Uiso 1 1 calc R U . . . H6B H 0.4127 0.8546 0.1177 0.037 Uiso 1 1 calc R U . . . C285 C 0.5546(3) 0.30367(8) 0.37149(10) 0.0288(5) Uani 1 1 d . . . . . H285 H 0.6544 0.3126 0.3811 0.035 Uiso 1 1 calc R U . . . C44 C 1.0004(3) 0.57210(8) 0.05491(10) 0.0348(6) Uani 1 1 d . . . . . H44A H 1.0994 0.5626 0.0570 0.042 Uiso 1 1 calc R U . . . H44B H 0.9477 0.5585 0.0275 0.042 Uiso 1 1 calc R U . . . C126 C 0.4476(3) 0.37964(8) 0.12084(10) 0.0322(6) Uani 1 1 d . . . . . H12D H 0.5476 0.3711 0.1273 0.039 Uiso 1 1 calc R U . . . H12E H 0.4023 0.3705 0.1468 0.039 Uiso 1 1 calc R U . . . C204 C -0.0085(3) 0.44816(8) 0.44114(10) 0.0315(6) Uani 1 1 d . . . . . H20F H -0.1056 0.4380 0.4421 0.038 Uiso 1 1 calc R U . . . H20G H 0.0528 0.4343 0.4667 0.038 Uiso 1 1 calc R U . . . C84 C 1.0198(3) 0.07189(8) 0.07730(9) 0.0296(5) Uani 1 1 d . . . . . H84A H 1.1167 0.0621 0.0755 0.036 Uiso 1 1 calc R U . . . H84B H 0.9594 0.0619 0.0496 0.036 Uiso 1 1 calc R U . . . C125 C 0.4365(3) 0.43076(8) 0.11525(10) 0.0336(6) Uani 1 1 d . . . . . H125 H 0.3352 0.4390 0.1082 0.040 Uiso 1 1 calc R U . . . C104 C 0.4925(3) 0.69685(8) 0.04848(10) 0.0329(6) Uani 1 1 d . . . . . H10I H 0.5904 0.6869 0.0486 0.039 Uiso 1 1 calc R U . . . H10J H 0.4356 0.6853 0.0208 0.039 Uiso 1 1 calc R U . . . C229 C 0.5931(4) 0.03874(10) 0.29563(11) 0.0536(9) Uani 1 1 d . . . . . H229 H 0.5869 0.0053 0.2970 0.064 Uiso 1 1 calc R U . . . C64 C 1.0125(3) 0.32181(8) 0.06867(10) 0.0325(6) Uani 1 1 d . . . . . H64A H 1.1079 0.3114 0.0656 0.039 Uiso 1 1 calc R U . . . H64B H 0.9461 0.3083 0.0441 0.039 Uiso 1 1 calc R U . . . C68 C 1.0710(3) 0.32782(9) 0.15331(10) 0.0393(6) Uani 1 1 d . . . . . H68A H 1.1536 0.3082 0.1615 0.047 Uiso 1 1 calc R U . . . H68B H 1.1052 0.3568 0.1432 0.047 Uiso 1 1 calc R U . . . C308 C -0.0764(3) 0.19801(9) 0.33995(10) 0.0378(6) Uani 1 1 d . . . . . H30I H -0.1565 0.1772 0.3327 0.045 Uiso 1 1 calc R U . . . H30J H -0.1140 0.2272 0.3482 0.045 Uiso 1 1 calc R U . . . C266 C 0.5510(3) 0.50544(8) 0.39603(11) 0.0362(6) Uani 1 1 d . . . . . H26F H 0.4509 0.4968 0.3913 0.043 Uiso 1 1 calc R U . . . H26G H 0.5916 0.4962 0.3691 0.043 Uiso 1 1 calc R U . . . C264 C 0.5007(3) 0.57252(8) 0.44234(11) 0.0371(7) Uani 1 1 d . . . . . H26H H 0.4017 0.5629 0.4397 0.045 Uiso 1 1 calc R U . . . H26I H 0.5526 0.5583 0.4695 0.045 Uiso 1 1 calc R U . . . C244 C 0.5044(3) 0.82363(8) 0.44709(11) 0.0330(6) Uani 1 1 d . . . . . H24H H 0.4077 0.8137 0.4491 0.040 Uiso 1 1 calc R U . . . H24I H 0.5646 0.8152 0.4754 0.040 Uiso 1 1 calc R U . . . C151 C 0.2371(3) 0.19307(11) 0.19872(10) 0.0468(7) Uani 1 1 d . . . . . H15A H 0.1759 0.1856 0.2208 0.070 Uiso 1 1 calc R U . . . H15B H 0.1975 0.1808 0.1694 0.070 Uiso 1 1 calc R U . . . H15C H 0.2451 0.2257 0.1965 0.070 Uiso 1 1 calc R U . . . C88 C 1.0601(3) 0.06456(9) 0.16194(10) 0.0370(6) Uani 1 1 d . . . . . H88A H 1.1408 0.0438 0.1682 0.044 Uiso 1 1 calc R U . . . H88B H 1.0979 0.0948 0.1574 0.044 Uiso 1 1 calc R U . . . C304 C -0.0198(3) 0.19829(8) 0.42444(10) 0.0321(6) Uani 1 1 d . . . . . H30K H -0.1155 0.1881 0.4276 0.039 Uiso 1 1 calc R U . . . H30L H 0.0454 0.1865 0.4502 0.039 Uiso 1 1 calc R U . . . C148 C 0.4850(3) 0.18655(9) 0.18186(9) 0.0341(6) Uani 1 1 d . . . . . H14F H 0.5770 0.1729 0.1932 0.041 Uiso 1 1 calc R U . . . H14G H 0.4969 0.2195 0.1835 0.041 Uiso 1 1 calc R U . . . C289 C 0.6074(3) 0.31187(11) 0.28988(11) 0.0457(7) Uani 1 1 d . . . . . H289 H 0.6237 0.2788 0.2899 0.055 Uiso 1 1 calc R U . . . C184 C -0.0021(3) 0.69791(8) 0.44406(10) 0.0345(6) Uani 1 1 d . . . . . H18F H -0.1010 0.6884 0.4419 0.041 Uiso 1 1 calc R U . . . H18G H 0.0491 0.6861 0.4726 0.041 Uiso 1 1 calc R U . . . C208 C -0.0515(4) 0.45458(9) 0.35663(11) 0.0439(7) Uani 1 1 d . . . . . H20H H -0.1424 0.4387 0.3508 0.053 Uiso 1 1 calc R U . . . H20I H -0.0710 0.4859 0.3646 0.053 Uiso 1 1 calc R U . . . C24 C 1.0086(3) 0.82127(8) 0.06340(11) 0.0368(7) Uani 1 1 d . . . . . H24A H 1.1080 0.8118 0.0678 0.044 Uiso 1 1 calc R U . . . H24B H 0.9648 0.8107 0.0334 0.044 Uiso 1 1 calc R U . . . C144 C 0.5419(3) 0.19643(8) 0.10354(10) 0.0340(6) Uani 1 1 d . . . . . H14H H 0.5245 0.1833 0.0730 0.041 Uiso 1 1 calc R U . . . H14I H 0.6401 0.1896 0.1163 0.041 Uiso 1 1 calc R U . . . C4 C 0.5115(3) 0.94713(8) 0.06552(11) 0.0347(6) Uani 1 1 d . . . . . H4A H 0.6091 0.9372 0.0651 0.042 Uiso 1 1 calc R U . . . H4B H 0.4570 0.9404 0.0358 0.042 Uiso 1 1 calc R U . . . C150 C 0.4374(4) 0.18620(12) 0.26148(11) 0.0543(8) Uani 1 1 d . . . . . H15D H 0.4458 0.2189 0.2636 0.081 Uiso 1 1 calc R U . . . H15E H 0.5296 0.1725 0.2705 0.081 Uiso 1 1 calc R U . . . H15F H 0.3727 0.1757 0.2814 0.081 Uiso 1 1 calc R U . . . C169 C 0.0771(4) 0.92701(11) 0.30449(11) 0.0493(8) Uani 1 1 d . . . . . H169 H 0.0845 0.8937 0.3026 0.059 Uiso 1 1 calc R U . . . C168 C -0.0052(3) 0.93813(9) 0.34274(11) 0.0397(7) Uani 1 1 d . . . . . H16F H -0.0211 0.9709 0.3426 0.048 Uiso 1 1 calc R U . . . H16G H -0.0981 0.9236 0.3361 0.048 Uiso 1 1 calc R U . . . C124 C 0.5112(3) 0.44652(9) 0.07637(12) 0.0433(7) Uani 1 1 d . . . . . H12F H 0.6116 0.4386 0.0832 0.052 Uiso 1 1 calc R U . . . H12G H 0.4714 0.4302 0.0488 0.052 Uiso 1 1 calc R U . . . C9 C 0.4717(4) 0.90998(12) 0.18783(11) 0.0591(10) Uani 1 1 d . . . . . H9 H 0.4802 0.8768 0.1849 0.071 Uiso 1 1 calc R U . . . C164 C -0.0136(3) 0.94753(8) 0.42518(10) 0.0335(6) Uani 1 1 d . . . . . H16H H -0.1131 0.9382 0.4207 0.040 Uiso 1 1 calc R U . . . H16I H 0.0294 0.9373 0.4554 0.040 Uiso 1 1 calc R U . . . C228 C 0.5070(3) 0.05802(9) 0.32984(11) 0.0423(7) Uani 1 1 d . . . . . H22F H 0.4097 0.0470 0.3222 0.051 Uiso 1 1 calc R U . . . H22G H 0.5044 0.0910 0.3264 0.051 Uiso 1 1 calc R U . . . C268 C 0.4872(4) 0.57845(10) 0.35841(12) 0.0495(8) Uani 1 1 d . . . . . H26J H 0.4785 0.6109 0.3643 0.059 Uiso 1 1 calc R U . . . H26K H 0.3912 0.5660 0.3522 0.059 Uiso 1 1 calc R U . . . C288 C 0.5083(3) 0.32121(9) 0.32390(11) 0.0395(7) Uani 1 1 d . . . . . H28H H 0.4160 0.3079 0.3124 0.047 Uiso 1 1 calc R U . . . H28I H 0.4950 0.3540 0.3256 0.047 Uiso 1 1 calc R U . . . C108 C 0.5184(4) 0.69600(10) 0.13301(10) 0.0463(7) Uani 1 1 d . . . . . H10K H 0.6153 0.6844 0.1360 0.056 Uiso 1 1 calc R U . . . H10L H 0.5236 0.7290 0.1300 0.056 Uiso 1 1 calc R U . . . C290 C 0.5426(5) 0.32460(14) 0.24279(13) 0.0706(11) Uani 1 1 d . . . . . H29A H 0.4585 0.3065 0.2337 0.106 Uiso 1 1 calc R U . . . H29B H 0.6101 0.3192 0.2221 0.106 Uiso 1 1 calc R U . . . H29C H 0.5171 0.3564 0.2420 0.106 Uiso 1 1 calc R U . . . C284 C 0.4664(3) 0.32351(8) 0.40465(12) 0.0393(7) Uani 1 1 d . . . . . H28J H 0.3666 0.3173 0.3935 0.047 Uiso 1 1 calc R U . . . H28K H 0.4904 0.3078 0.4337 0.047 Uiso 1 1 calc R U . . . C8 C 0.5294(3) 0.93121(9) 0.14813(11) 0.0453(7) Uani 1 1 d . . . . . H8A H 0.5311 0.9641 0.1523 0.054 Uiso 1 1 calc R U . . . H8B H 0.6274 0.9212 0.1489 0.054 Uiso 1 1 calc R U . . . C310 C 0.0987(4) 0.24273(13) 0.30449(13) 0.0617(10) Uani 1 1 d . . . . . H31D H 0.0519 0.2706 0.3110 0.093 Uiso 1 1 calc R U . . . H31E H 0.1400 0.2464 0.2769 0.093 Uiso 1 1 calc R U . . . H31F H 0.1726 0.2357 0.3295 0.093 Uiso 1 1 calc R U . . . C28 C 1.0026(3) 0.81315(10) 0.14593(11) 0.0446(8) Uani 1 1 d . . . . . H28A H 1.0143 0.8461 0.1459 0.054 Uiso 1 1 calc R U . . . H28B H 1.0975 0.7998 0.1518 0.054 Uiso 1 1 calc R U . . . C29 C 0.9248(4) 0.80066(11) 0.18527(12) 0.0585(10) Uani 1 1 d . . . . . H29 H 0.9207 0.7672 0.1870 0.070 Uiso 1 1 calc R U . . . C188 C -0.0146(4) 0.69484(10) 0.36019(11) 0.0474(8) Uani 1 1 d . . . . . H18H H -0.0209 0.7279 0.3620 0.057 Uiso 1 1 calc R U . . . H18I H -0.1114 0.6830 0.3561 0.057 Uiso 1 1 calc R U . . . C248 C 0.4696(4) 0.81352(10) 0.36314(11) 0.0452(7) Uani 1 1 d . . . . . H24J H 0.3724 0.8030 0.3632 0.054 Uiso 1 1 calc R U . . . H24K H 0.4669 0.8467 0.3619 0.054 Uiso 1 1 calc R U . . . C48 C 1.0164(4) 0.57570(10) 0.13925(11) 0.0465(8) Uani 1 1 d . . . . . H48A H 1.1144 0.5648 0.1439 0.056 Uiso 1 1 calc R U . . . H48B H 1.0194 0.6085 0.1349 0.056 Uiso 1 1 calc R U . . . C311 C -0.1197(4) 0.21482(14) 0.25775(12) 0.0654(10) Uani 1 1 d . . . . . H31G H -0.1899 0.1909 0.2540 0.098 Uiso 1 1 calc R U . . . H31H H -0.0750 0.2169 0.2307 0.098 Uiso 1 1 calc R U . . . H31I H -0.1653 0.2434 0.2626 0.098 Uiso 1 1 calc R U . . . C128 C 0.4977(4) 0.45307(10) 0.15944(13) 0.0522(9) Uani 1 1 d . . . . . H12H H 0.5901 0.4394 0.1700 0.063 Uiso 1 1 calc R U . . . H12I H 0.5138 0.4851 0.1535 0.063 Uiso 1 1 calc R U . . . C70 C 1.1135(5) 0.34920(15) 0.23472(13) 0.0717(11) Uani 1 1 d . . . . . H70A H 1.1865 0.3262 0.2395 0.108 Uiso 1 1 calc R U . . . H70B H 1.0687 0.3519 0.2617 0.108 Uiso 1 1 calc R U . . . H70C H 1.1555 0.3780 0.2285 0.108 Uiso 1 1 calc R U . . . C309 C -0.0085(4) 0.20442(11) 0.29834(11) 0.0478(8) Uani 1 1 d . . . . . H309 H 0.0408 0.1761 0.2923 0.057 Uiso 1 1 calc R U . . . C224 C 0.4694(3) 0.07228(8) 0.40947(12) 0.0420(7) Uani 1 1 d . . . . . H22H H 0.3701 0.0635 0.4009 0.050 Uiso 1 1 calc R U . . . H22I H 0.4988 0.0625 0.4409 0.050 Uiso 1 1 calc R U . . . C231 C 0.7464(4) 0.05153(16) 0.30619(13) 0.0689(11) Uani 1 1 d . . . . . H23A H 0.7966 0.0402 0.2825 0.103 Uiso 1 1 calc R U . . . H23B H 0.7868 0.0384 0.3350 0.103 Uiso 1 1 calc R U . . . H23C H 0.7549 0.0842 0.3079 0.103 Uiso 1 1 calc R U . . . C71 C 0.8920(5) 0.37318(15) 0.18667(14) 0.0743(12) Uani 1 1 d . . . . . H71A H 0.9354 0.4010 0.1783 0.111 Uiso 1 1 calc R U . . . H71B H 0.8509 0.3781 0.2141 0.111 Uiso 1 1 calc R U . . . H71C H 0.8185 0.3640 0.1624 0.111 Uiso 1 1 calc R U . . . C129 C 0.4098(4) 0.45004(13) 0.19705(12) 0.0621(10) Uani 1 1 d . . . . . H129 H 0.3872 0.4177 0.2007 0.075 Uiso 1 1 calc R U . . . C91 C 0.8795(5) 0.10406(15) 0.19919(14) 0.0777(13) Uani 1 1 d . . . . . H91A H 0.8385 0.1064 0.2270 0.117 Uiso 1 1 calc R U . . . H91B H 0.8054 0.0981 0.1740 0.117 Uiso 1 1 calc R U . . . H91C H 0.9266 0.1322 0.1940 0.117 Uiso 1 1 calc R U . . . C291 C 0.7498(4) 0.33411(15) 0.30314(13) 0.0676(11) Uani 1 1 d . . . . . H29D H 0.8081 0.3288 0.2797 0.101 Uiso 1 1 calc R U . . . H29E H 0.7958 0.3214 0.3315 0.101 Uiso 1 1 calc R U . . . H29F H 0.7370 0.3664 0.3067 0.101 Uiso 1 1 calc R U . . . C69 C 1.0041(4) 0.33605(12) 0.19494(12) 0.0549(9) Uani 1 1 d . . . . . H69 H 0.9577 0.3077 0.2027 0.066 Uiso 1 1 calc R U . . . C230 C 0.5327(5) 0.05326(13) 0.24834(13) 0.0751(13) Uani 1 1 d . . . . . H23D H 0.5353 0.0860 0.2463 0.113 Uiso 1 1 calc R U . . . H23E H 0.4355 0.0429 0.2414 0.113 Uiso 1 1 calc R U . . . H23F H 0.5882 0.0402 0.2269 0.113 Uiso 1 1 calc R U . . . C89 C 0.9852(4) 0.06601(12) 0.20337(11) 0.0492(8) Uani 1 1 d . . . . . H89 H 0.9344 0.0371 0.2054 0.059 Uiso 1 1 calc R U . . . C249 C 0.5182(5) 0.79663(15) 0.32064(13) 0.0750(13) Uani 1 1 d . . . . . H249 H 0.5158 0.7631 0.3214 0.090 Uiso 1 1 calc R U . . . C171 C -0.0008(5) 0.94376(14) 0.26009(13) 0.0701(11) Uani 1 1 d . . . . . H17A H -0.0959 0.9314 0.2554 0.105 Uiso 1 1 calc R U . . . H17B H 0.0488 0.9341 0.2356 0.105 Uiso 1 1 calc R U . . . H17C H -0.0055 0.9766 0.2606 0.105 Uiso 1 1 calc R U . . . C269 C 0.5558(5) 0.57305(13) 0.31600(13) 0.0677(11) Uani 1 1 d . . . . . H269 H 0.5640 0.5402 0.3104 0.081 Uiso 1 1 calc R U . . . C10 C 0.5619(6) 0.92358(15) 0.23154(14) 0.0925(17) Uani 1 1 d . . . . . H10A H 0.5602 0.9562 0.2347 0.139 Uiso 1 1 calc R U . . . H10B H 0.6584 0.9136 0.2312 0.139 Uiso 1 1 calc R U . . . H10C H 0.5251 0.9097 0.2568 0.139 Uiso 1 1 calc R U . . . C90 C 1.0905(5) 0.07203(15) 0.24589(12) 0.0718(12) Uani 1 1 d . . . . . H90A H 1.1420 0.1001 0.2440 0.108 Uiso 1 1 calc R U . . . H90B H 1.1564 0.0469 0.2490 0.108 Uiso 1 1 calc R U . . . H90C H 1.0409 0.0730 0.2720 0.108 Uiso 1 1 calc R U . . . C31 C 0.7763(5) 0.81818(19) 0.17852(16) 0.0915(16) Uani 1 1 d . . . . . H31A H 0.7333 0.8120 0.2054 0.137 Uiso 1 1 calc R U . . . H31B H 0.7222 0.8033 0.1525 0.137 Uiso 1 1 calc R U . . . H31C H 0.7770 0.8506 0.1733 0.137 Uiso 1 1 calc R U . . . C189 C 0.0505(5) 0.68307(13) 0.31820(12) 0.0727(13) Uani 1 1 d . . . . . H189 H 0.0532 0.6497 0.3160 0.087 Uiso 1 1 calc R U . . . C109 C 0.4607(5) 0.68558(15) 0.17638(13) 0.0740(12) Uani 1 1 d . . . . . H109 H 0.4621 0.6523 0.1800 0.089 Uiso 1 1 calc R U . . . C170 C 0.2253(5) 0.94606(19) 0.31354(14) 0.0887(16) Uani 1 1 d . . . . . H17D H 0.2208 0.9785 0.3182 0.133 Uiso 1 1 calc R U . . . H17E H 0.2737 0.9399 0.2878 0.133 Uiso 1 1 calc R U . . . H17F H 0.2766 0.9320 0.3405 0.133 Uiso 1 1 calc R U . . . C49 C 0.9539(5) 0.56665(15) 0.18199(12) 0.0692(11) Uani 1 1 d . . . . . H49 H 0.9543 0.5335 0.1867 0.083 Uiso 1 1 calc R U . . . C11 C 0.3192(6) 0.92032(19) 0.18840(16) 0.0937(16) Uani 1 1 d . . . . . H11A H 0.2896 0.9073 0.2153 0.141 Uiso 1 1 calc R U . . . H11B H 0.2630 0.9075 0.1616 0.141 Uiso 1 1 calc R U . . . H11C H 0.3057 0.9529 0.1886 0.141 Uiso 1 1 calc R U . . . C209 C 0.0117(5) 0.45508(16) 0.31403(14) 0.0741(12) Uani 1 1 d . . . . . H209 H 0.0351 0.4235 0.3070 0.089 Uiso 1 1 calc R U . . . C211 C -0.0904(6) 0.47253(17) 0.27507(15) 0.0944(16) Uani 1 1 d . . . . . H21A H -0.1167 0.5034 0.2813 0.142 Uiso 1 1 calc R U . . . H21B H -0.1742 0.4536 0.2709 0.142 Uiso 1 1 calc R U . . . H21C H -0.0465 0.4720 0.2478 0.142 Uiso 1 1 calc R U . . . C131 C 0.2718(6) 0.4748(2) 0.18615(16) 0.121(2) Uani 1 1 d . . . . . H13A H 0.2198 0.4726 0.2116 0.181 Uiso 1 1 calc R U . . . H13B H 0.2165 0.4614 0.1595 0.181 Uiso 1 1 calc R U . . . H13C H 0.2899 0.5064 0.1802 0.181 Uiso 1 1 calc R U . . . C130 C 0.4910(6) 0.46589(18) 0.24137(17) 0.109(2) Uani 1 1 d . . . . . H13D H 0.5786 0.4489 0.2479 0.164 Uiso 1 1 calc R U . . . H13E H 0.4346 0.4611 0.2654 0.164 Uiso 1 1 calc R U . . . H13F H 0.5122 0.4979 0.2393 0.164 Uiso 1 1 calc R U . . . C271 C 0.7008(6) 0.5924(2) 0.32133(17) 0.119(2) Uani 1 1 d . . . . . H27D H 0.7370 0.5905 0.2927 0.179 Uiso 1 1 calc R U . . . H27E H 0.7621 0.5754 0.3442 0.179 Uiso 1 1 calc R U . . . H27F H 0.6979 0.6238 0.3306 0.179 Uiso 1 1 calc R U . . . C30 C 1.0068(7) 0.81765(16) 0.22895(15) 0.1010(19) Uani 1 1 d . . . . . H30A H 1.0135 0.8504 0.2279 0.151 Uiso 1 1 calc R U . . . H30B H 1.1010 0.8047 0.2331 0.151 Uiso 1 1 calc R U . . . H30C H 0.9587 0.8089 0.2540 0.151 Uiso 1 1 calc R U . . . C250 C 0.4151(7) 0.81197(19) 0.27977(16) 0.108(2) Uani 1 1 d . . . . . H25A H 0.4079 0.8447 0.2799 0.162 Uiso 1 1 calc R U . . . H25B H 0.3228 0.7988 0.2811 0.162 Uiso 1 1 calc R U . . . H25C H 0.4488 0.8022 0.2522 0.162 Uiso 1 1 calc R U . . . C190 C 0.1982(7) 0.6998(2) 0.32109(17) 0.117(2) Uani 1 1 d . . . . . H19A H 0.2331 0.6936 0.2928 0.176 Uiso 1 1 calc R U . . . H19B H 0.2576 0.6845 0.3457 0.176 Uiso 1 1 calc R U . . . H19C H 0.2004 0.7321 0.3267 0.176 Uiso 1 1 calc R U . . . C270 C 0.4608(7) 0.59281(18) 0.27582(17) 0.108(2) Uani 1 1 d . . . . . H27G H 0.4513 0.6252 0.2801 0.162 Uiso 1 1 calc R U . . . H27H H 0.3683 0.5787 0.2731 0.162 Uiso 1 1 calc R U . . . H27I H 0.5017 0.5873 0.2484 0.162 Uiso 1 1 calc R U . . . C111 C 0.3126(7) 0.7004(3) 0.17543(18) 0.130(3) Uani 1 1 d . . . . . H11D H 0.2814 0.6927 0.2040 0.194 Uiso 1 1 calc R U . . . H11E H 0.2528 0.6852 0.1508 0.194 Uiso 1 1 calc R U . . . H11F H 0.3064 0.7329 0.1708 0.194 Uiso 1 1 calc R U . . . C50 C 1.0458(7) 0.58740(17) 0.22215(15) 0.1004(19) Uani 1 1 d . . . . . H50A H 1.0481 0.6200 0.2184 0.151 Uiso 1 1 calc R U . . . H50B H 1.1411 0.5754 0.2242 0.151 Uiso 1 1 calc R U . . . H50C H 1.0075 0.5802 0.2496 0.151 Uiso 1 1 calc R U . . . C51 C 0.8045(7) 0.5823(3) 0.17819(18) 0.140(3) Uani 1 1 d . . . . . H51A H 0.7690 0.5763 0.2064 0.210 Uiso 1 1 calc R U . . . H51B H 0.7472 0.5662 0.1537 0.210 Uiso 1 1 calc R U . . . H51C H 0.8001 0.6145 0.1720 0.210 Uiso 1 1 calc R U . . . C251 C 0.6648(7) 0.8104(2) 0.31677(17) 0.118(2) Uani 1 1 d . . . . . H25D H 0.6736 0.8430 0.3201 0.178 Uiso 1 1 calc R U . . . H25E H 0.6870 0.8015 0.2873 0.178 Uiso 1 1 calc R U . . . H25F H 0.7299 0.7957 0.3404 0.178 Uiso 1 1 calc R U . . . C110 C 0.5580(7) 0.70490(18) 0.21631(15) 0.109(2) Uani 1 1 d . . . . . H11G H 0.6526 0.6929 0.2166 0.163 Uiso 1 1 calc R U . . . H11H H 0.5237 0.6966 0.2442 0.163 Uiso 1 1 calc R U . . . H11I H 0.5602 0.7376 0.2138 0.163 Uiso 1 1 calc R U . . . C191 C -0.0443(8) 0.70031(17) 0.27693(16) 0.122(3) Uani 1 1 d . . . . . H19D H -0.0579 0.7327 0.2798 0.184 Uiso 1 1 calc R U . . . H19E H -0.1351 0.6851 0.2743 0.184 Uiso 1 1 calc R U . . . H19F H -0.0010 0.6943 0.2501 0.184 Uiso 1 1 calc R U . . . C210 C 0.1448(8) 0.4818(4) 0.3188(2) 0.243(7) Uani 1 1 d . . . . . H21D H 0.1385 0.5068 0.3395 0.364 Uiso 1 1 calc R U . . . H21E H 0.1588 0.4935 0.2894 0.364 Uiso 1 1 calc R U . . . H21F H 0.2239 0.4625 0.3307 0.364 Uiso 1 1 calc R U . . . 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 O83 0.0246(9) 0.0151(8) 0.0537(12) 0.0002(7) 0.0066(8) -0.0009(7) O163 0.0254(9) 0.0146(8) 0.0612(13) 0.0031(8) 0.0105(8) 0.0013(7) O143 0.0263(9) 0.0168(8) 0.0533(12) 0.0018(8) 0.0072(8) -0.0006(7) O402 0.0263(10) 0.0188(8) 0.0524(12) -0.0039(8) 0.0033(8) 0.0024(7) O411 0.0264(9) 0.0212(8) 0.0462(11) 0.0029(8) -0.0001(8) -0.0022(7) O23 0.0274(10) 0.0159(8) 0.0606(13) -0.0044(8) 0.0104(9) -0.0011(7) O416 0.0264(10) 0.0248(9) 0.0464(12) 0.0029(8) 0.0016(8) -0.0026(7) O223 0.0253(9) 0.0159(8) 0.0632(13) 0.0031(8) 0.0081(9) 0.0013(7) O404 0.0303(10) 0.0211(8) 0.0454(11) -0.0037(8) 0.0002(8) 0.0050(7) O3 0.0257(9) 0.0169(8) 0.0632(13) -0.0056(8) 0.0088(9) -0.0010(7) O409 0.0329(10) 0.0236(9) 0.0469(12) 0.0027(8) 0.0010(8) -0.0046(7) O161 0.0241(9) 0.0171(8) 0.0640(13) -0.0027(8) 0.0060(8) 0.0037(7) O43 0.0268(9) 0.0171(8) 0.0562(12) -0.0021(8) 0.0071(8) -0.0012(7) O412 0.0326(11) 0.0297(10) 0.0510(12) 0.0069(9) -0.0037(9) -0.0069(8) O407 0.0249(9) 0.0301(9) 0.0437(11) -0.0051(9) 0.0020(8) 0.0029(8) O63 0.0265(10) 0.0174(8) 0.0713(14) 0.0059(9) 0.0070(9) -0.0007(7) O41 0.0277(10) 0.0186(8) 0.0667(14) 0.0065(8) 0.0067(9) -0.0026(7) O103 0.0252(9) 0.0170(8) 0.0601(13) -0.0042(8) 0.0057(8) -0.0010(7) O414 0.0263(10) 0.0301(9) 0.0492(12) 0.0076(8) 0.0033(8) -0.0037(7) O203 0.0271(10) 0.0154(8) 0.0640(13) -0.0025(8) 0.0074(9) 0.0001(7) O81 0.0253(9) 0.0178(8) 0.0630(13) 0.0053(8) 0.0053(9) -0.0028(7) O243 0.0258(10) 0.0147(8) 0.0701(14) 0.0030(8) 0.0090(9) 0.0001(7) O21 0.0262(10) 0.0190(8) 0.0691(14) -0.0012(8) 0.0102(9) -0.0036(7) O183 0.0260(9) 0.0144(8) 0.0580(12) 0.0025(8) 0.0074(8) 0.0018(7) O401 0.0266(10) 0.0237(9) 0.0572(13) -0.0055(8) 0.0003(8) 0.0054(7) O141 0.0283(10) 0.0176(8) 0.0782(15) 0.0070(9) 0.0141(10) -0.0034(7) O403 0.0322(10) 0.0312(9) 0.0418(11) -0.0083(9) -0.0016(8) 0.0095(8) O263 0.0268(10) 0.0157(8) 0.0676(14) 0.0013(8) 0.0059(9) 0.0016(7) O303 0.0251(9) 0.0145(8) 0.0691(14) -0.0031(8) 0.0065(9) 0.0003(7) O101 0.0264(10) 0.0180(8) 0.0664(14) 0.0007(8) 0.0064(9) -0.0030(7) O201 0.0269(10) 0.0190(8) 0.0696(14) -0.0103(9) 0.0057(9) 0.0026(7) O61 0.0275(10) 0.0196(8) 0.0736(15) 0.0111(9) 0.0056(9) -0.0024(7) O413 0.0401(12) 0.0264(9) 0.0517(13) 0.0078(9) -0.0001(9) -0.0059(8) O283 0.0284(10) 0.0154(8) 0.0712(14) -0.0018(8) 0.0111(9) 0.0011(7) O410 0.0322(10) 0.0297(10) 0.0463(12) 0.0060(8) -0.0008(8) -0.0079(8) O123 0.0273(10) 0.0174(8) 0.0825(16) 0.0016(9) 0.0096(10) -0.0010(7) O405 0.0280(10) 0.0301(10) 0.0626(14) -0.0082(9) 0.0019(9) 0.0031(8) O181 0.0258(9) 0.0165(8) 0.0694(14) -0.0039(8) 0.0081(9) 0.0022(7) O1 0.0265(10) 0.0170(8) 0.0787(15) 0.0001(9) 0.0076(9) -0.0024(7) O408 0.0443(12) 0.0291(10) 0.0470(12) -0.0104(9) -0.0069(9) 0.0133(9) O261 0.0258(10) 0.0184(8) 0.0730(15) -0.0063(9) 0.0078(9) 0.0016(7) O241 0.0252(10) 0.0163(8) 0.0809(15) -0.0005(9) 0.0086(9) 0.0021(7) O221 0.0269(10) 0.0162(8) 0.0779(15) 0.0000(9) 0.0112(9) 0.0053(7) O301 0.0249(9) 0.0184(8) 0.0773(15) -0.0098(9) 0.0036(9) 0.0040(7) O415 0.0524(13) 0.0334(11) 0.0536(13) 0.0144(10) -0.0129(10) -0.0145(10) O406 0.0528(14) 0.0315(11) 0.0553(14) -0.0117(10) -0.0048(11) 0.0132(10) N247 0.0252(10) 0.0132(8) 0.0376(11) 0.0000(8) 0.0056(8) 0.0010(8) N187 0.0259(11) 0.0133(9) 0.0417(12) -0.0001(8) 0.0049(9) 0.0017(8) O121 0.0286(10) 0.0214(9) 0.0961(18) 0.0149(10) 0.0129(11) -0.0021(8) N27 0.0258(10) 0.0135(9) 0.0435(12) -0.0024(8) 0.0054(9) -0.0017(8) N47 0.0277(11) 0.0141(9) 0.0429(13) 0.0033(8) 0.0046(9) -0.0029(8) N167 0.0243(11) 0.0134(9) 0.0488(14) 0.0018(9) 0.0071(9) 0.0014(8) N107 0.0279(11) 0.0135(9) 0.0467(13) 0.0011(9) 0.0059(9) -0.0005(8) N147 0.0265(11) 0.0149(9) 0.0419(13) -0.0013(8) 0.0064(9) -0.0007(8) N287 0.0222(10) 0.0146(8) 0.0367(11) -0.0008(8) 0.0048(8) 0.0020(8) N7 0.0265(11) 0.0154(9) 0.0421(13) -0.0015(8) 0.0069(9) -0.0025(8) O281 0.0302(11) 0.0194(9) 0.1002(18) -0.0128(10) 0.0178(11) 0.0023(8) N267 0.0278(11) 0.0136(9) 0.0530(14) -0.0006(9) 0.0090(10) 0.0010(8) N127 0.0277(11) 0.0140(9) 0.0413(13) 0.0020(8) 0.0074(9) -0.0019(8) N307 0.0244(11) 0.0129(8) 0.0422(12) -0.0017(8) 0.0066(9) 0.0007(8) N207 0.0272(11) 0.0123(9) 0.0506(14) -0.0051(9) 0.0080(9) 0.0014(8) N67 0.0297(11) 0.0127(8) 0.0426(12) 0.0037(8) 0.0084(9) 0.0003(8) N87 0.0272(11) 0.0138(9) 0.0462(13) -0.0007(8) 0.0074(9) -0.0003(8) N227 0.0238(11) 0.0142(9) 0.0549(14) -0.0004(9) 0.0092(10) 0.0017(8) C82 0.0249(12) 0.0148(10) 0.0370(14) 0.0012(9) 0.0022(10) -0.0015(9) C42 0.0278(13) 0.0147(10) 0.0411(15) 0.0009(10) 0.0037(10) -0.0027(9) C22 0.0266(13) 0.0145(10) 0.0450(15) -0.0010(10) 0.0048(11) -0.0011(9) C142 0.0282(13) 0.0156(10) 0.0412(15) 0.0018(10) 0.0053(11) -0.0009(9) C162 0.0256(13) 0.0159(10) 0.0403(15) 0.0000(10) 0.0039(10) 0.0021(9) C202 0.0291(13) 0.0158(11) 0.0425(15) -0.0016(10) 0.0026(11) 0.0021(9) C102 0.0272(13) 0.0154(11) 0.0419(15) -0.0009(10) 0.0054(11) -0.0020(9) C146 0.0315(13) 0.0156(11) 0.0410(15) 0.0020(10) 0.0022(11) -0.0026(9) C62 0.0282(13) 0.0157(11) 0.0446(15) 0.0038(10) 0.0014(11) -0.0015(9) C86 0.0332(14) 0.0157(11) 0.0428(15) 0.0045(10) 0.0052(11) 0.0009(10) C262 0.0276(13) 0.0150(11) 0.0494(16) 0.0005(10) 0.0043(11) 0.0020(9) C182 0.0265(13) 0.0164(11) 0.0437(15) 0.0002(10) 0.0044(11) 0.0017(9) C165 0.0294(13) 0.0138(10) 0.0448(15) -0.0001(10) 0.0059(11) 0.0007(9) C302 0.0253(13) 0.0155(11) 0.0470(16) -0.0041(10) 0.0027(11) 0.0016(9) C149 0.0489(17) 0.0291(13) 0.0350(15) 0.0018(11) 0.0003(12) 0.0025(12) C45 0.0322(14) 0.0192(11) 0.0372(14) 0.0016(10) 0.0014(11) 0.0004(10) C145 0.0287(13) 0.0136(10) 0.0411(15) 0.0009(9) 0.0048(10) -0.0023(9) C222 0.0272(13) 0.0146(11) 0.0527(17) 0.0034(11) 0.0081(12) 0.0029(9) C166 0.0338(14) 0.0157(11) 0.0446(16) -0.0008(10) 0.0046(11) 0.0005(10) C306 0.0317(14) 0.0176(11) 0.0399(15) -0.0045(10) 0.0024(11) -0.0008(10) C286 0.0283(13) 0.0173(11) 0.0363(14) -0.0004(10) 0.0016(10) 0.0017(9) C282 0.0295(14) 0.0169(11) 0.0564(18) -0.0037(11) 0.0098(12) 0.0016(10) C185 0.0307(13) 0.0152(11) 0.0417(15) 0.0005(10) 0.0020(11) 0.0003(9) C2 0.0284(13) 0.0145(11) 0.0524(17) -0.0012(10) 0.0068(12) -0.0021(9) C25 0.0278(13) 0.0144(10) 0.0436(15) -0.0022(10) 0.0018(11) -0.0027(9) C226 0.0285(14) 0.0185(12) 0.0529(17) -0.0009(11) -0.0001(12) -0.0004(10) C105 0.0310(13) 0.0173(11) 0.0408(15) 0.0017(10) 0.0016(11) -0.0017(10) C265 0.0314(14) 0.0159(11) 0.0494(17) -0.0002(11) 0.0007(12) -0.0010(10) C46 0.0355(14) 0.0200(11) 0.0385(15) 0.0030(10) -0.0006(11) -0.0012(10) C66 0.0326(14) 0.0209(12) 0.0412(15) 0.0036(10) 0.0021(11) 0.0002(10) C85 0.0289(13) 0.0149(10) 0.0392(14) 0.0008(10) 0.0045(11) 0.0001(9) C26 0.0309(14) 0.0167(11) 0.0437(15) -0.0004(10) -0.0019(11) -0.0042(10) C5 0.0302(13) 0.0154(11) 0.0467(16) -0.0022(10) 0.0035(11) -0.0006(9) C122 0.0294(14) 0.0146(11) 0.067(2) 0.0039(12) 0.0074(13) -0.0015(10) C106 0.0340(14) 0.0193(11) 0.0438(16) 0.0023(11) -0.0014(12) -0.0034(10) C246 0.0344(14) 0.0164(11) 0.0382(14) 0.0002(10) 0.0001(11) 0.0006(10) C245 0.0297(13) 0.0151(11) 0.0398(15) 0.0023(10) 0.0015(11) 0.0011(9) C225 0.0234(13) 0.0158(11) 0.0557(17) 0.0004(11) 0.0022(11) 0.0001(9) C186 0.0346(14) 0.0170(11) 0.0407(15) -0.0019(10) -0.0009(11) -0.0004(10) C206 0.0338(14) 0.0175(11) 0.0457(16) -0.0030(10) 0.0040(12) 0.0005(10) C305 0.0289(13) 0.0163(11) 0.0394(14) 0.0002(10) 0.0017(10) 0.0005(9) C65 0.0307(14) 0.0175(11) 0.0440(16) 0.0004(10) 0.0020(11) 0.0017(10) C205 0.0333(14) 0.0154(11) 0.0450(16) -0.0007(10) 0.0068(11) -0.0007(10) C242 0.0266(13) 0.0162(11) 0.0510(17) 0.0021(10) 0.0053(11) 0.0025(9) C6 0.0322(14) 0.0172(11) 0.0429(15) -0.0008(10) 0.0015(11) -0.0015(10) C285 0.0266(13) 0.0173(11) 0.0427(15) -0.0004(10) 0.0054(11) 0.0003(9) C44 0.0340(15) 0.0174(11) 0.0549(18) -0.0003(11) 0.0133(12) -0.0005(10) C126 0.0319(14) 0.0186(11) 0.0449(16) 0.0012(10) 0.0015(11) -0.0018(10) C204 0.0308(14) 0.0160(11) 0.0487(16) -0.0014(10) 0.0089(11) 0.0008(10) C84 0.0305(13) 0.0173(11) 0.0421(15) -0.0008(10) 0.0087(11) -0.0013(10) C125 0.0311(14) 0.0171(11) 0.0513(17) -0.0003(11) 0.0016(12) -0.0025(10) C104 0.0321(14) 0.0171(11) 0.0505(17) -0.0025(11) 0.0095(12) -0.0015(10) C229 0.082(3) 0.0291(14) 0.0441(18) -0.0017(13) -0.0088(17) 0.0122(15) C64 0.0313(14) 0.0179(12) 0.0485(17) 0.0021(11) 0.0067(12) -0.0020(10) C68 0.0371(16) 0.0281(13) 0.0506(18) -0.0020(12) -0.0005(13) -0.0032(11) C308 0.0355(15) 0.0310(14) 0.0451(16) 0.0022(12) 0.0001(12) 0.0044(11) C266 0.0340(14) 0.0189(12) 0.0537(18) -0.0042(11) 0.0001(12) -0.0003(10) C264 0.0353(15) 0.0153(11) 0.0626(19) 0.0007(12) 0.0135(13) 0.0009(10) C244 0.0300(14) 0.0163(11) 0.0542(18) 0.0017(11) 0.0108(12) 0.0016(10) C151 0.0479(18) 0.0524(18) 0.0419(17) 0.0022(14) 0.0129(13) 0.0035(15) C88 0.0421(16) 0.0249(13) 0.0429(16) -0.0007(11) 0.0019(12) -0.0003(11) C304 0.0286(13) 0.0161(11) 0.0525(17) -0.0016(11) 0.0092(11) 0.0008(10) C148 0.0346(14) 0.0214(12) 0.0429(16) -0.0016(11) -0.0052(11) -0.0013(10) C289 0.0501(19) 0.0432(16) 0.0422(17) 0.0100(13) 0.0018(14) -0.0056(14) C184 0.0333(14) 0.0159(11) 0.0571(18) 0.0006(11) 0.0158(12) 0.0003(10) C208 0.0564(19) 0.0248(13) 0.0485(18) 0.0016(12) 0.0008(14) 0.0011(13) C24 0.0340(15) 0.0179(12) 0.0616(19) -0.0046(11) 0.0173(13) -0.0024(10) C144 0.0314(14) 0.0169(11) 0.0556(18) 0.0007(11) 0.0123(12) -0.0010(10) C4 0.0295(14) 0.0185(11) 0.0586(18) -0.0054(11) 0.0146(12) -0.0021(10) C150 0.071(2) 0.0471(18) 0.0411(18) -0.0021(14) -0.0044(16) -0.0006(16) C169 0.065(2) 0.0404(16) 0.0409(17) -0.0065(13) 0.0019(15) -0.0059(15) C168 0.0441(17) 0.0228(13) 0.0500(18) 0.0014(12) -0.0006(13) 0.0011(11) C124 0.0366(16) 0.0189(12) 0.078(2) 0.0076(13) 0.0193(15) 0.0003(11) C9 0.087(3) 0.0449(18) 0.0402(18) -0.0070(15) -0.0086(18) 0.0042(18) C164 0.0322(14) 0.0158(11) 0.0547(18) 0.0022(11) 0.0141(12) 0.0021(10) C228 0.0359(15) 0.0242(13) 0.061(2) 0.0028(13) -0.0130(13) 0.0012(11) C268 0.056(2) 0.0253(14) 0.061(2) 0.0036(13) -0.0117(16) 0.0006(13) C288 0.0373(16) 0.0263(13) 0.0522(18) 0.0076(12) -0.0024(13) 0.0028(11) C108 0.057(2) 0.0315(14) 0.0455(17) -0.0017(13) -0.0098(14) -0.0078(14) C290 0.084(3) 0.071(3) 0.051(2) 0.0191(19) -0.006(2) 0.001(2) C284 0.0352(15) 0.0175(12) 0.069(2) -0.0041(12) 0.0216(14) -0.0002(10) C8 0.0515(18) 0.0256(13) 0.0528(19) -0.0071(12) -0.0115(14) 0.0019(12) C310 0.067(2) 0.065(2) 0.057(2) 0.0160(17) 0.0227(18) -0.0055(18) C28 0.0494(18) 0.0249(13) 0.0531(19) -0.0068(13) -0.0138(15) -0.0013(12) C29 0.094(3) 0.0349(16) 0.0405(19) 0.0002(14) -0.0084(18) -0.0002(17) C188 0.058(2) 0.0246(13) 0.0529(19) 0.0052(13) -0.0151(15) -0.0013(13) C248 0.0525(19) 0.0293(14) 0.0489(18) 0.0095(13) -0.0091(14) 0.0000(13) C48 0.059(2) 0.0262(14) 0.0487(18) -0.0028(12) -0.0112(15) 0.0021(13) C311 0.073(3) 0.079(3) 0.0419(19) 0.0067(18) 0.0002(17) 0.017(2) C128 0.053(2) 0.0255(14) 0.072(2) -0.0116(14) -0.0137(17) 0.0003(13) C70 0.087(3) 0.074(3) 0.051(2) -0.012(2) 0.000(2) -0.018(2) C309 0.0523(19) 0.0446(17) 0.0469(18) 0.0010(14) 0.0083(14) 0.0087(14) C224 0.0336(15) 0.0172(12) 0.080(2) 0.0041(13) 0.0237(15) 0.0029(11) C231 0.067(3) 0.093(3) 0.048(2) 0.005(2) 0.0129(18) 0.034(2) C71 0.074(3) 0.086(3) 0.067(3) -0.018(2) 0.025(2) 0.012(2) C129 0.077(3) 0.053(2) 0.049(2) -0.0155(16) -0.0147(18) 0.0218(19) C91 0.102(3) 0.079(3) 0.057(2) -0.006(2) 0.029(2) 0.031(3) C291 0.059(2) 0.088(3) 0.058(2) 0.003(2) 0.0155(18) -0.026(2) C69 0.065(2) 0.0472(19) 0.052(2) -0.0030(15) 0.0086(17) -0.0167(16) C230 0.114(4) 0.048(2) 0.053(2) 0.0025(17) -0.021(2) 0.008(2) C89 0.064(2) 0.0444(17) 0.0392(17) 0.0036(14) 0.0064(15) -0.0002(15) C249 0.115(4) 0.065(2) 0.040(2) 0.0085(18) -0.003(2) 0.014(2) C171 0.099(3) 0.059(2) 0.049(2) 0.0037(18) -0.001(2) -0.002(2) C269 0.103(3) 0.048(2) 0.044(2) -0.0003(16) -0.014(2) -0.007(2) C10 0.156(5) 0.060(2) 0.049(2) -0.006(2) -0.026(3) -0.001(3) C90 0.096(3) 0.073(3) 0.044(2) -0.0040(18) 0.002(2) -0.024(2) C31 0.100(4) 0.124(4) 0.057(3) 0.006(3) 0.032(3) 0.023(3) C189 0.131(4) 0.0424(19) 0.0385(19) 0.0015(15) -0.008(2) 0.004(2) C109 0.115(4) 0.061(2) 0.041(2) 0.0011(18) -0.004(2) -0.015(2) C170 0.072(3) 0.146(5) 0.053(2) -0.018(3) 0.024(2) -0.034(3) C49 0.100(3) 0.065(2) 0.0390(19) -0.0077(17) -0.0034(19) 0.010(2) C11 0.113(4) 0.116(4) 0.057(3) 0.000(3) 0.029(3) 0.019(3) C209 0.090(3) 0.085(3) 0.047(2) 0.006(2) 0.009(2) 0.001(2) C211 0.145(5) 0.081(3) 0.050(2) 0.010(2) -0.008(3) -0.003(3) C131 0.126(5) 0.177(6) 0.058(3) 0.002(3) 0.008(3) 0.100(5) C130 0.145(5) 0.093(4) 0.074(3) -0.038(3) -0.036(3) 0.013(4) C271 0.120(5) 0.184(7) 0.059(3) -0.004(4) 0.028(3) -0.046(5) C30 0.170(6) 0.069(3) 0.051(3) -0.005(2) -0.029(3) -0.020(3) C250 0.164(6) 0.096(4) 0.052(3) 0.021(3) -0.029(3) 0.000(4) C190 0.133(5) 0.162(6) 0.067(3) 0.008(3) 0.048(3) -0.018(5) C270 0.164(6) 0.080(3) 0.065(3) 0.015(3) -0.031(3) 0.010(3) C111 0.122(5) 0.212(8) 0.064(3) -0.020(4) 0.045(3) 0.002(5) C50 0.161(5) 0.076(3) 0.052(3) -0.019(2) -0.023(3) 0.008(3) C51 0.123(5) 0.247(9) 0.057(3) -0.017(4) 0.033(3) 0.056(5) C251 0.123(5) 0.179(6) 0.063(3) 0.032(4) 0.043(3) 0.023(4) C110 0.175(6) 0.088(3) 0.050(3) -0.006(2) -0.025(3) -0.026(4) C191 0.232(7) 0.066(3) 0.052(3) 0.011(2) -0.037(4) 0.004(4) C210 0.134(6) 0.515(18) 0.076(4) 0.092(7) 0.004(4) -0.166(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O83 C82 1.259(3) . ? O163 C162 1.258(3) . ? O143 C142 1.254(3) . ? O402 H40A 0.8701 . ? O402 H40B 0.8699 . ? O411 H41A 0.86(4) . ? O411 H41B 0.83(4) . ? O23 C22 1.259(3) . ? O416 H41C 0.8701 . ? O416 H41D 0.8695 . ? O223 C222 1.256(3) . ? O404 H40C 0.8699 . ? O404 H40D 0.8700 . ? O3 C2 1.259(3) . ? O409 H40E 0.8702 . ? O409 H40F 0.8699 . ? O161 C162 1.255(3) . ? O43 C42 1.260(3) . ? O412 H41E 0.8701 . ? O412 H41F 0.8698 . ? O407 H40G 0.82(4) . ? O407 H40H 0.86(4) . ? O63 C62 1.258(3) . ? O41 C42 1.254(3) . ? O103 C102 1.263(3) . ? O414 H41G 0.8699 . ? O414 H41H 0.8701 . ? O203 C202 1.259(3) . ? O81 C82 1.251(3) . ? O243 C242 1.259(3) . ? O21 C22 1.253(3) . ? O183 C182 1.257(3) . ? O401 H40I 0.8699 . ? O401 H40J 0.8698 . ? O141 C142 1.256(3) . ? O403 H40K 0.8701 . ? O403 H40L 0.8699 . ? O263 C262 1.259(3) . ? O303 C302 1.262(3) . ? O101 C102 1.248(3) . ? O201 C202 1.258(3) . ? O61 C62 1.254(3) . ? O413 H41I 0.8700 . ? O413 H41J 0.8701 . ? O283 C282 1.255(3) . ? O410 H41K 0.8697 . ? O410 H41L 0.8699 . ? O123 C122 1.259(3) . ? O405 H40M 0.8702 . ? O405 H40N 0.8701 . ? O181 C182 1.258(3) . ? O1 C2 1.254(3) . ? O408 H40O 0.8701 . ? O408 H40P 0.8702 . ? O261 C262 1.252(3) . ? O241 C242 1.255(3) . ? O221 C222 1.257(3) . ? O301 C302 1.251(3) . ? O415 H41M 0.8699 . ? O415 H41N 0.8699 . ? O406 H40Q 0.80(4) . ? O406 H40R 0.82(4) . ? N247 C246 1.475(3) . ? N247 H24C 0.9100 . ? N247 H24D 0.9100 . ? N247 H24E 0.9100 . ? N187 C186 1.477(3) . ? N187 H18A 0.9100 . ? N187 H18B 0.9100 . ? N187 H18C 0.9100 . ? O121 C122 1.249(3) . ? N27 C26 1.483(3) . ? N27 H27A 0.9100 . ? N27 H27B 0.9100 . ? N27 H27C 0.9100 . ? N47 C46 1.473(3) . ? N47 H47A 0.9100 . ? N47 H47B 0.9100 . ? N47 H47C 0.9100 . ? N167 C166 1.479(3) . ? N167 H16A 0.9100 . ? N167 H16B 0.9100 . ? N167 H16C 0.9100 . ? N107 C106 1.478(3) . ? N107 H10D 0.9100 . ? N107 H10E 0.9100 . ? N107 H10F 0.9100 . ? N147 C146 1.476(3) . ? N147 H14A 0.9100 . ? N147 H14B 0.9100 . ? N147 H14C 0.9100 . ? N287 C286 1.483(3) . ? N287 H28C 0.9100 . ? N287 H28D 0.9100 . ? N287 H28E 0.9100 . ? N7 C6 1.481(3) . ? N7 H7A 0.9100 . ? N7 H7B 0.9100 . ? N7 H7C 0.9100 . ? O281 C282 1.257(3) . ? N267 C266 1.481(4) . ? N267 H26C 0.9100 . ? N267 H26D 0.9100 . ? N267 H26E 0.9100 . ? N127 C126 1.480(3) . ? N127 H12A 0.9100 . ? N127 H12B 0.9100 . ? N127 H12C 0.9100 . ? N307 C306 1.481(3) . ? N307 H30D 0.9100 . ? N307 H30E 0.9100 . ? N307 H30F 0.9100 . ? N207 C206 1.477(3) . ? N207 H20A 0.9100 . ? N207 H20B 0.9100 . ? N207 H20C 0.9100 . ? N67 C66 1.487(3) . ? N67 H67A 0.9100 . ? N67 H67B 0.9100 . ? N67 H67C 0.9100 . ? N87 C86 1.479(3) . ? N87 H87A 0.9100 . ? N87 H87B 0.9100 . ? N87 H87C 0.9100 . ? N227 C226 1.479(4) . ? N227 H22A 0.9100 . ? N227 H22B 0.9100 . ? N227 H22C 0.9100 . ? C82 C84 1.525(3) . ? C42 C44 1.522(3) . ? C22 C24 1.518(3) . ? C142 C144 1.528(3) . ? C162 C164 1.525(3) . ? C202 C204 1.515(3) . ? C102 C104 1.527(3) . ? C146 C145 1.539(3) . ? C146 H14D 0.9900 . ? C146 H14E 0.9900 . ? C62 C64 1.521(3) . ? C86 C85 1.534(3) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C262 C264 1.525(3) . ? C182 C184 1.521(3) . ? C165 C168 1.524(4) . ? C165 C164 1.528(4) . ? C165 C166 1.531(3) . ? C165 H165 1.0000 . ? C302 C304 1.519(3) . ? C149 C150 1.521(4) . ? C149 C151 1.523(4) . ? C149 C148 1.530(4) . ? C149 H149 1.0000 . ? C45 C48 1.528(4) . ? C45 C46 1.531(3) . ? C45 C44 1.532(4) . ? C45 H45 1.0000 . ? C145 C144 1.527(3) . ? C145 C148 1.532(4) . ? C145 H145 1.0000 . ? C222 C224 1.523(3) . ? C166 H16D 0.9900 . ? C166 H16E 0.9900 . ? C306 C305 1.535(3) . ? C306 H30G 0.9900 . ? C306 H30H 0.9900 . ? C286 C285 1.536(3) . ? C286 H28F 0.9900 . ? C286 H28G 0.9900 . ? C282 C284 1.526(3) . ? C185 C188 1.519(4) . ? C185 C184 1.530(4) . ? C185 C186 1.530(3) . ? C185 H185 1.0000 . ? C2 C4 1.524(3) . ? C25 C28 1.523(4) . ? C25 C24 1.525(4) . ? C25 C26 1.530(3) . ? C25 H25 1.0000 . ? C226 C225 1.531(3) . ? C226 H22D 0.9900 . ? C226 H22E 0.9900 . ? C105 C108 1.530(4) . ? C105 C104 1.532(4) . ? C105 C106 1.534(3) . ? C105 H105 1.0000 . ? C265 C268 1.523(4) . ? C265 C266 1.533(3) . ? C265 C264 1.533(4) . ? C265 H265 1.0000 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C66 C65 1.533(3) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C85 C88 1.534(4) . ? C85 C84 1.535(3) . ? C85 H85 1.0000 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C5 C8 1.525(4) . ? C5 C6 1.532(3) . ? C5 C4 1.536(4) . ? C5 H5 1.0000 . ? C122 C124 1.528(3) . ? C106 H10G 0.9900 . ? C106 H10H 0.9900 . ? C246 C245 1.528(3) . ? C246 H24F 0.9900 . ? C246 H24G 0.9900 . ? C245 C248 1.528(4) . ? C245 C244 1.534(4) . ? C245 H245 1.0000 . ? C225 C224 1.530(4) . ? C225 C228 1.530(4) . ? C225 H225 1.0000 . ? C186 H18D 0.9900 . ? C186 H18E 0.9900 . ? C206 C205 1.531(3) . ? C206 H20D 0.9900 . ? C206 H20E 0.9900 . ? C305 C308 1.529(4) . ? C305 C304 1.536(4) . ? C305 H305 1.0000 . ? C65 C64 1.528(4) . ? C65 C68 1.533(4) . ? C65 H65 1.0000 . ? C205 C204 1.531(4) . ? C205 C208 1.531(4) . ? C205 H205 1.0000 . ? C242 C244 1.530(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C285 C284 1.526(4) . ? C285 C288 1.529(4) . ? C285 H285 1.0000 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C126 C125 1.537(3) . ? C126 H12D 0.9900 . ? C126 H12E 0.9900 . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C125 C128 1.527(4) . ? C125 C124 1.537(4) . ? C125 H125 1.0000 . ? C104 H10I 0.9900 . ? C104 H10J 0.9900 . ? C229 C231 1.516(5) . ? C229 C230 1.520(5) . ? C229 C228 1.529(5) . ? C229 H229 1.0000 . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C68 C69 1.514(5) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C308 C309 1.510(4) . ? C308 H30I 0.9900 . ? C308 H30J 0.9900 . ? C266 H26F 0.9900 . ? C266 H26G 0.9900 . ? C264 H26H 0.9900 . ? C264 H26I 0.9900 . ? C244 H24H 0.9900 . ? C244 H24I 0.9900 . ? C151 H15A 0.9800 . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C88 C89 1.533(4) . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C304 H30K 0.9900 . ? C304 H30L 0.9900 . ? C148 H14F 0.9900 . ? C148 H14G 0.9900 . ? C289 C290 1.512(5) . ? C289 C291 1.526(5) . ? C289 C288 1.528(4) . ? C289 H289 1.0000 . ? C184 H18F 0.9900 . ? C184 H18G 0.9900 . ? C208 C209 1.501(5) . ? C208 H20H 0.9900 . ? C208 H20I 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C144 H14H 0.9900 . ? C144 H14I 0.9900 . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C150 H15D 0.9800 . ? C150 H15E 0.9800 . ? C150 H15F 0.9800 . ? C169 C171 1.519(5) . ? C169 C170 1.526(5) . ? C169 C168 1.530(4) . ? C169 H169 1.0000 . ? C168 H16F 0.9900 . ? C168 H16G 0.9900 . ? C124 H12F 0.9900 . ? C124 H12G 0.9900 . ? C9 C11 1.508(6) . ? C9 C10 1.522(5) . ? C9 C8 1.530(5) . ? C9 H9 1.0000 . ? C164 H16H 0.9900 . ? C164 H16I 0.9900 . ? C228 H22F 0.9900 . ? C228 H22G 0.9900 . ? C268 C269 1.532(5) . ? C268 H26J 0.9900 . ? C268 H26K 0.9900 . ? C288 H28H 0.9900 . ? C288 H28I 0.9900 . ? C108 C109 1.527(5) . ? C108 H10K 0.9900 . ? C108 H10L 0.9900 . ? C290 H29A 0.9800 . ? C290 H29B 0.9800 . ? C290 H29C 0.9800 . ? C284 H28J 0.9900 . ? C284 H28K 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C310 C309 1.535(5) . ? C310 H31D 0.9800 . ? C310 H31E 0.9800 . ? C310 H31F 0.9800 . ? C28 C29 1.540(5) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C31 1.512(6) . ? C29 C30 1.519(5) . ? C29 H29 1.0000 . ? C188 C189 1.534(5) . ? C188 H18H 0.9900 . ? C188 H18I 0.9900 . ? C248 C249 1.514(5) . ? C248 H24J 0.9900 . ? C248 H24K 0.9900 . ? C48 C49 1.525(5) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C311 C309 1.534(5) . ? C311 H31G 0.9800 . ? C311 H31H 0.9800 . ? C311 H31I 0.9800 . ? C128 C129 1.516(6) . ? C128 H12H 0.9900 . ? C128 H12I 0.9900 . ? C70 C69 1.526(5) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C309 H309 1.0000 . ? C224 H22H 0.9900 . ? C224 H22I 0.9900 . ? C231 H23A 0.9800 . ? C231 H23B 0.9800 . ? C231 H23C 0.9800 . ? C71 C69 1.543(6) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C129 C131 1.517(5) . ? C129 C130 1.520(5) . ? C129 H129 1.0000 . ? C91 C89 1.519(5) . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C291 H29D 0.9800 . ? C291 H29E 0.9800 . ? C291 H29F 0.9800 . ? C69 H69 1.0000 . ? C230 H23D 0.9800 . ? C230 H23E 0.9800 . ? C230 H23F 0.9800 . ? C89 C90 1.523(5) . ? C89 H89 1.0000 . ? C249 C251 1.494(7) . ? C249 C250 1.534(6) . ? C249 H249 1.0000 . ? C171 H17A 0.9800 . ? C171 H17B 0.9800 . ? C171 H17C 0.9800 . ? C269 C271 1.500(7) . ? C269 C270 1.525(6) . ? C269 H269 1.0000 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C189 C190 1.501(7) . ? C189 C191 1.520(6) . ? C189 H189 1.0000 . ? C109 C111 1.492(7) . ? C109 C110 1.525(6) . ? C109 H109 1.0000 . ? C170 H17D 0.9800 . ? C170 H17E 0.9800 . ? C170 H17F 0.9800 . ? C49 C51 1.504(7) . ? C49 C50 1.522(6) . ? C49 H49 1.0000 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C209 C210 1.501(8) . ? C209 C211 1.509(6) . ? C209 H209 1.0000 . ? C211 H21A 0.9800 . ? C211 H21B 0.9800 . ? C211 H21C 0.9800 . ? C131 H13A 0.9800 . ? C131 H13B 0.9800 . ? C131 H13C 0.9800 . ? C130 H13D 0.9800 . ? C130 H13E 0.9800 . ? C130 H13F 0.9800 . ? C271 H27D 0.9800 . ? C271 H27E 0.9800 . ? C271 H27F 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C250 H25A 0.9800 . ? C250 H25B 0.9800 . ? C250 H25C 0.9800 . ? C190 H19A 0.9800 . ? C190 H19B 0.9800 . ? C190 H19C 0.9800 . ? C270 H27G 0.9800 . ? C270 H27H 0.9800 . ? C270 H27I 0.9800 . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C251 H25D 0.9800 . ? C251 H25E 0.9800 . ? C251 H25F 0.9800 . ? C110 H11G 0.9800 . ? C110 H11H 0.9800 . ? C110 H11I 0.9800 . ? C191 H19D 0.9800 . ? C191 H19E 0.9800 . ? C191 H19F 0.9800 . ? C210 H21D 0.9800 . ? C210 H21E 0.9800 . ? C210 H21F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H40A O402 H40B 104.5 . . ? H41A O411 H41B 101(3) . . ? H41C O416 H41D 104.5 . . ? H40C O404 H40D 104.5 . . ? H40E O409 H40F 104.5 . . ? H41E O412 H41F 104.5 . . ? H40G O407 H40H 102(3) . . ? H41G O414 H41H 104.5 . . ? H40I O401 H40J 104.5 . . ? H40K O403 H40L 104.5 . . ? H41I O413 H41J 104.5 . . ? H41K O410 H41L 104.5 . . ? H40M O405 H40N 104.5 . . ? H40O O408 H40P 104.5 . . ? H41M O415 H41N 104.5 . . ? H40Q O406 H40R 108(4) . . ? C246 N247 H24C 109.5 . . ? C246 N247 H24D 109.5 . . ? H24C N247 H24D 109.5 . . ? C246 N247 H24E 109.5 . . ? H24C N247 H24E 109.5 . . ? H24D N247 H24E 109.5 . . ? C186 N187 H18A 109.5 . . ? C186 N187 H18B 109.5 . . ? H18A N187 H18B 109.5 . . ? C186 N187 H18C 109.5 . . ? H18A N187 H18C 109.5 . . ? H18B N187 H18C 109.5 . . ? C26 N27 H27A 109.5 . . ? C26 N27 H27B 109.5 . . ? H27A N27 H27B 109.5 . . ? C26 N27 H27C 109.5 . . ? H27A N27 H27C 109.5 . . ? H27B N27 H27C 109.5 . . ? C46 N47 H47A 109.5 . . ? C46 N47 H47B 109.5 . . ? H47A N47 H47B 109.5 . . ? C46 N47 H47C 109.5 . . ? H47A N47 H47C 109.5 . . ? H47B N47 H47C 109.5 . . ? C166 N167 H16A 109.5 . . ? C166 N167 H16B 109.5 . . ? H16A N167 H16B 109.5 . . ? C166 N167 H16C 109.5 . . ? H16A N167 H16C 109.5 . . ? H16B N167 H16C 109.5 . . ? C106 N107 H10D 109.5 . . ? C106 N107 H10E 109.5 . . ? H10D N107 H10E 109.5 . . ? C106 N107 H10F 109.5 . . ? H10D N107 H10F 109.5 . . ? H10E N107 H10F 109.5 . . ? C146 N147 H14A 109.5 . . ? C146 N147 H14B 109.5 . . ? H14A N147 H14B 109.5 . . ? C146 N147 H14C 109.5 . . ? H14A N147 H14C 109.5 . . ? H14B N147 H14C 109.5 . . ? C286 N287 H28C 109.5 . . ? C286 N287 H28D 109.5 . . ? H28C N287 H28D 109.5 . . ? C286 N287 H28E 109.5 . . ? H28C N287 H28E 109.5 . . ? H28D N287 H28E 109.5 . . ? C6 N7 H7A 109.5 . . ? C6 N7 H7B 109.5 . . ? H7A N7 H7B 109.5 . . ? C6 N7 H7C 109.5 . . ? H7A N7 H7C 109.5 . . ? H7B N7 H7C 109.5 . . ? C266 N267 H26C 109.5 . . ? C266 N267 H26D 109.5 . . ? H26C N267 H26D 109.5 . . ? C266 N267 H26E 109.5 . . ? H26C N267 H26E 109.5 . . ? H26D N267 H26E 109.5 . . ? C126 N127 H12A 109.5 . . ? C126 N127 H12B 109.5 . . ? H12A N127 H12B 109.5 . . ? C126 N127 H12C 109.5 . . ? H12A N127 H12C 109.5 . . ? H12B N127 H12C 109.5 . . ? C306 N307 H30D 109.5 . . ? C306 N307 H30E 109.5 . . ? H30D N307 H30E 109.5 . . ? C306 N307 H30F 109.5 . . ? H30D N307 H30F 109.5 . . ? H30E N307 H30F 109.5 . . ? C206 N207 H20A 109.5 . . ? C206 N207 H20B 109.5 . . ? H20A N207 H20B 109.5 . . ? C206 N207 H20C 109.5 . . ? H20A N207 H20C 109.5 . . ? H20B N207 H20C 109.5 . . ? C66 N67 H67A 109.5 . . ? C66 N67 H67B 109.5 . . ? H67A N67 H67B 109.5 . . ? C66 N67 H67C 109.5 . . ? H67A N67 H67C 109.5 . . ? H67B N67 H67C 109.5 . . ? C86 N87 H87A 109.5 . . ? C86 N87 H87B 109.5 . . ? H87A N87 H87B 109.5 . . ? C86 N87 H87C 109.5 . . ? H87A N87 H87C 109.5 . . ? H87B N87 H87C 109.5 . . ? C226 N227 H22A 109.5 . . ? C226 N227 H22B 109.5 . . ? H22A N227 H22B 109.5 . . ? C226 N227 H22C 109.5 . . ? H22A N227 H22C 109.5 . . ? H22B N227 H22C 109.5 . . ? O81 C82 O83 124.3(2) . . ? O81 C82 C84 118.3(2) . . ? O83 C82 C84 117.4(2) . . ? O41 C42 O43 124.4(2) . . ? O41 C42 C44 118.3(2) . . ? O43 C42 C44 117.3(2) . . ? O21 C22 O23 124.4(2) . . ? O21 C22 C24 117.9(2) . . ? O23 C22 C24 117.6(2) . . ? O143 C142 O141 124.5(2) . . ? O143 C142 C144 118.9(2) . . ? O141 C142 C144 116.6(2) . . ? O161 C162 O163 124.4(2) . . ? O161 C162 C164 117.9(2) . . ? O163 C162 C164 117.7(2) . . ? O201 C202 O203 124.1(2) . . ? O201 C202 C204 118.7(2) . . ? O203 C202 C204 117.1(2) . . ? O101 C102 O103 124.0(2) . . ? O101 C102 C104 118.9(2) . . ? O103 C102 C104 117.1(2) . . ? N147 C146 C145 112.7(2) . . ? N147 C146 H14D 109.0 . . ? C145 C146 H14D 109.0 . . ? N147 C146 H14E 109.0 . . ? C145 C146 H14E 109.0 . . ? H14D C146 H14E 107.8 . . ? O61 C62 O63 124.2(2) . . ? O61 C62 C64 118.5(2) . . ? O63 C62 C64 117.3(2) . . ? N87 C86 C85 112.9(2) . . ? N87 C86 H86A 109.0 . . ? C85 C86 H86A 109.0 . . ? N87 C86 H86B 109.0 . . ? C85 C86 H86B 109.0 . . ? H86A C86 H86B 107.8 . . ? O261 C262 O263 124.0(2) . . ? O261 C262 C264 118.6(2) . . ? O263 C262 C264 117.3(2) . . ? O183 C182 O181 124.3(2) . . ? O183 C182 C184 117.3(2) . . ? O181 C182 C184 118.4(2) . . ? C168 C165 C164 110.8(2) . . ? C168 C165 C166 110.1(2) . . ? C164 C165 C166 111.2(2) . . ? C168 C165 H165 108.2 . . ? C164 C165 H165 108.2 . . ? C166 C165 H165 108.2 . . ? O301 C302 O303 124.0(2) . . ? O301 C302 C304 118.6(2) . . ? O303 C302 C304 117.3(2) . . ? C150 C149 C151 110.7(3) . . ? C150 C149 C148 110.6(3) . . ? C151 C149 C148 111.7(2) . . ? C150 C149 H149 107.9 . . ? C151 C149 H149 107.9 . . ? C148 C149 H149 107.9 . . ? C48 C45 C46 110.3(2) . . ? C48 C45 C44 111.2(2) . . ? C46 C45 C44 110.5(2) . . ? C48 C45 H45 108.3 . . ? C46 C45 H45 108.3 . . ? C44 C45 H45 108.3 . . ? C144 C145 C148 110.8(2) . . ? C144 C145 C146 110.6(2) . . ? C148 C145 C146 110.2(2) . . ? C144 C145 H145 108.4 . . ? C148 C145 H145 108.4 . . ? C146 C145 H145 108.4 . . ? O223 C222 O221 124.2(2) . . ? O223 C222 C224 118.3(2) . . ? O221 C222 C224 117.5(2) . . ? N167 C166 C165 112.7(2) . . ? N167 C166 H16D 109.1 . . ? C165 C166 H16D 109.1 . . ? N167 C166 H16E 109.1 . . ? C165 C166 H16E 109.1 . . ? H16D C166 H16E 107.8 . . ? N307 C306 C305 112.7(2) . . ? N307 C306 H30G 109.0 . . ? C305 C306 H30G 109.0 . . ? N307 C306 H30H 109.0 . . ? C305 C306 H30H 109.0 . . ? H30G C306 H30H 107.8 . . ? N287 C286 C285 112.6(2) . . ? N287 C286 H28F 109.1 . . ? C285 C286 H28F 109.1 . . ? N287 C286 H28G 109.1 . . ? C285 C286 H28G 109.1 . . ? H28F C286 H28G 107.8 . . ? O283 C282 O281 124.2(2) . . ? O283 C282 C284 118.6(2) . . ? O281 C282 C284 117.2(2) . . ? C188 C185 C184 111.0(2) . . ? C188 C185 C186 110.1(2) . . ? C184 C185 C186 110.5(2) . . ? C188 C185 H185 108.4 . . ? C184 C185 H185 108.4 . . ? C186 C185 H185 108.4 . . ? O1 C2 O3 124.3(2) . . ? O1 C2 C4 118.5(2) . . ? O3 C2 C4 117.2(2) . . ? C28 C25 C24 110.7(2) . . ? C28 C25 C26 110.1(2) . . ? C24 C25 C26 111.3(2) . . ? C28 C25 H25 108.2 . . ? C24 C25 H25 108.2 . . ? C26 C25 H25 108.2 . . ? N227 C226 C225 113.0(2) . . ? N227 C226 H22D 109.0 . . ? C225 C226 H22D 109.0 . . ? N227 C226 H22E 109.0 . . ? C225 C226 H22E 109.0 . . ? H22D C226 H22E 107.8 . . ? C108 C105 C104 110.9(2) . . ? C108 C105 C106 109.2(2) . . ? C104 C105 C106 111.4(2) . . ? C108 C105 H105 108.4 . . ? C104 C105 H105 108.4 . . ? C106 C105 H105 108.4 . . ? C268 C265 C266 109.2(2) . . ? C268 C265 C264 111.0(2) . . ? C266 C265 C264 111.1(2) . . ? C268 C265 H265 108.5 . . ? C266 C265 H265 108.5 . . ? C264 C265 H265 108.5 . . ? N47 C46 C45 112.3(2) . . ? N47 C46 H46A 109.1 . . ? C45 C46 H46A 109.1 . . ? N47 C46 H46B 109.1 . . ? C45 C46 H46B 109.1 . . ? H46A C46 H46B 107.9 . . ? N67 C66 C65 112.3(2) . . ? N67 C66 H66A 109.2 . . ? C65 C66 H66A 109.2 . . ? N67 C66 H66B 109.2 . . ? C65 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? C88 C85 C86 109.2(2) . . ? C88 C85 C84 111.1(2) . . ? C86 C85 C84 111.6(2) . . ? C88 C85 H85 108.3 . . ? C86 C85 H85 108.3 . . ? C84 C85 H85 108.3 . . ? N27 C26 C25 112.5(2) . . ? N27 C26 H26A 109.1 . . ? C25 C26 H26A 109.1 . . ? N27 C26 H26B 109.1 . . ? C25 C26 H26B 109.1 . . ? H26A C26 H26B 107.8 . . ? C8 C5 C6 109.5(2) . . ? C8 C5 C4 110.4(2) . . ? C6 C5 C4 111.7(2) . . ? C8 C5 H5 108.4 . . ? C6 C5 H5 108.4 . . ? C4 C5 H5 108.4 . . ? O121 C122 O123 124.2(2) . . ? O121 C122 C124 117.8(2) . . ? O123 C122 C124 118.0(2) . . ? N107 C106 C105 112.8(2) . . ? N107 C106 H10G 109.0 . . ? C105 C106 H10G 109.0 . . ? N107 C106 H10H 109.0 . . ? C105 C106 H10H 109.0 . . ? H10G C106 H10H 107.8 . . ? N247 C246 C245 113.5(2) . . ? N247 C246 H24F 108.9 . . ? C245 C246 H24F 108.9 . . ? N247 C246 H24G 108.9 . . ? C245 C246 H24G 108.9 . . ? H24F C246 H24G 107.7 . . ? C248 C245 C246 109.4(2) . . ? C248 C245 C244 110.7(2) . . ? C246 C245 C244 111.4(2) . . ? C248 C245 H245 108.4 . . ? C246 C245 H245 108.4 . . ? C244 C245 H245 108.4 . . ? C224 C225 C228 110.6(2) . . ? C224 C225 C226 111.0(2) . . ? C228 C225 C226 110.6(2) . . ? C224 C225 H225 108.2 . . ? C228 C225 H225 108.2 . . ? C226 C225 H225 108.2 . . ? N187 C186 C185 112.7(2) . . ? N187 C186 H18D 109.1 . . ? C185 C186 H18D 109.1 . . ? N187 C186 H18E 109.1 . . ? C185 C186 H18E 109.1 . . ? H18D C186 H18E 107.8 . . ? N207 C206 C205 112.2(2) . . ? N207 C206 H20D 109.2 . . ? C205 C206 H20D 109.2 . . ? N207 C206 H20E 109.2 . . ? C205 C206 H20E 109.2 . . ? H20D C206 H20E 107.9 . . ? C308 C305 C306 109.5(2) . . ? C308 C305 C304 110.7(2) . . ? C306 C305 C304 111.0(2) . . ? C308 C305 H305 108.5 . . ? C306 C305 H305 108.5 . . ? C304 C305 H305 108.5 . . ? C64 C65 C66 110.8(2) . . ? C64 C65 C68 111.8(2) . . ? C66 C65 C68 109.1(2) . . ? C64 C65 H65 108.4 . . ? C66 C65 H65 108.4 . . ? C68 C65 H65 108.4 . . ? C204 C205 C208 111.1(2) . . ? C204 C205 C206 110.9(2) . . ? C208 C205 C206 109.3(2) . . ? C204 C205 H205 108.5 . . ? C208 C205 H205 108.5 . . ? C206 C205 H205 108.5 . . ? O241 C242 O243 124.2(2) . . ? O241 C242 C244 118.8(2) . . ? O243 C242 C244 117.0(2) . . ? N7 C6 C5 113.3(2) . . ? N7 C6 H6A 108.9 . . ? C5 C6 H6A 108.9 . . ? N7 C6 H6B 108.9 . . ? C5 C6 H6B 108.9 . . ? H6A C6 H6B 107.7 . . ? C284 C285 C288 111.5(2) . . ? C284 C285 C286 110.9(2) . . ? C288 C285 C286 109.3(2) . . ? C284 C285 H285 108.3 . . ? C288 C285 H285 108.3 . . ? C286 C285 H285 108.3 . . ? C42 C44 C45 112.5(2) . . ? C42 C44 H44A 109.1 . . ? C45 C44 H44A 109.1 . . ? C42 C44 H44B 109.1 . . ? C45 C44 H44B 109.1 . . ? H44A C44 H44B 107.8 . . ? N127 C126 C125 112.6(2) . . ? N127 C126 H12D 109.1 . . ? C125 C126 H12D 109.1 . . ? N127 C126 H12E 109.1 . . ? C125 C126 H12E 109.1 . . ? H12D C126 H12E 107.8 . . ? C202 C204 C205 111.6(2) . . ? C202 C204 H20F 109.3 . . ? C205 C204 H20F 109.3 . . ? C202 C204 H20G 109.3 . . ? C205 C204 H20G 109.3 . . ? H20F C204 H20G 108.0 . . ? C82 C84 C85 111.7(2) . . ? C82 C84 H84A 109.3 . . ? C85 C84 H84A 109.3 . . ? C82 C84 H84B 109.3 . . ? C85 C84 H84B 109.3 . . ? H84A C84 H84B 107.9 . . ? C128 C125 C126 109.0(2) . . ? C128 C125 C124 111.5(2) . . ? C126 C125 C124 110.8(2) . . ? C128 C125 H125 108.5 . . ? C126 C125 H125 108.5 . . ? C124 C125 H125 108.5 . . ? C102 C104 C105 111.4(2) . . ? C102 C104 H10I 109.3 . . ? C105 C104 H10I 109.3 . . ? C102 C104 H10J 109.3 . . ? C105 C104 H10J 109.3 . . ? H10I C104 H10J 108.0 . . ? C231 C229 C230 110.6(3) . . ? C231 C229 C228 112.0(3) . . ? C230 C229 C228 110.7(3) . . ? C231 C229 H229 107.8 . . ? C230 C229 H229 107.8 . . ? C228 C229 H229 107.8 . . ? C62 C64 C65 111.1(2) . . ? C62 C64 H64A 109.4 . . ? C65 C64 H64A 109.4 . . ? C62 C64 H64B 109.4 . . ? C65 C64 H64B 109.4 . . ? H64A C64 H64B 108.0 . . ? C69 C68 C65 115.4(3) . . ? C69 C68 H68A 108.4 . . ? C65 C68 H68A 108.4 . . ? C69 C68 H68B 108.4 . . ? C65 C68 H68B 108.4 . . ? H68A C68 H68B 107.5 . . ? C309 C308 C305 114.8(2) . . ? C309 C308 H30I 108.6 . . ? C305 C308 H30I 108.6 . . ? C309 C308 H30J 108.6 . . ? C305 C308 H30J 108.6 . . ? H30I C308 H30J 107.5 . . ? N267 C266 C265 113.0(2) . . ? N267 C266 H26F 109.0 . . ? C265 C266 H26F 109.0 . . ? N267 C266 H26G 109.0 . . ? C265 C266 H26G 109.0 . . ? H26F C266 H26G 107.8 . . ? C262 C264 C265 112.1(2) . . ? C262 C264 H26H 109.2 . . ? C265 C264 H26H 109.2 . . ? C262 C264 H26I 109.2 . . ? C265 C264 H26I 109.2 . . ? H26H C264 H26I 107.9 . . ? C242 C244 C245 111.7(2) . . ? C242 C244 H24H 109.3 . . ? C245 C244 H24H 109.3 . . ? C242 C244 H24I 109.3 . . ? C245 C244 H24I 109.3 . . ? H24H C244 H24I 108.0 . . ? C149 C151 H15A 109.5 . . ? C149 C151 H15B 109.5 . . ? H15A C151 H15B 109.5 . . ? C149 C151 H15C 109.5 . . ? H15A C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C89 C88 C85 115.5(2) . . ? C89 C88 H88A 108.4 . . ? C85 C88 H88A 108.4 . . ? C89 C88 H88B 108.4 . . ? C85 C88 H88B 108.4 . . ? H88A C88 H88B 107.5 . . ? C302 C304 C305 111.1(2) . . ? C302 C304 H30K 109.4 . . ? C305 C304 H30K 109.4 . . ? C302 C304 H30L 109.4 . . ? C305 C304 H30L 109.4 . . ? H30K C304 H30L 108.0 . . ? C149 C148 C145 116.4(2) . . ? C149 C148 H14F 108.2 . . ? C145 C148 H14F 108.2 . . ? C149 C148 H14G 108.2 . . ? C145 C148 H14G 108.2 . . ? H14F C148 H14G 107.3 . . ? C290 C289 C291 111.6(3) . . ? C290 C289 C288 111.7(3) . . ? C291 C289 C288 112.0(3) . . ? C290 C289 H289 107.0 . . ? C291 C289 H289 107.0 . . ? C288 C289 H289 107.0 . . ? C182 C184 C185 112.7(2) . . ? C182 C184 H18F 109.1 . . ? C185 C184 H18F 109.1 . . ? C182 C184 H18G 109.1 . . ? C185 C184 H18G 109.1 . . ? H18F C184 H18G 107.8 . . ? C209 C208 C205 115.7(3) . . ? C209 C208 H20H 108.3 . . ? C205 C208 H20H 108.3 . . ? C209 C208 H20I 108.3 . . ? C205 C208 H20I 108.3 . . ? H20H C208 H20I 107.4 . . ? C22 C24 C25 113.4(2) . . ? C22 C24 H24A 108.9 . . ? C25 C24 H24A 108.9 . . ? C22 C24 H24B 108.9 . . ? C25 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? C145 C144 C142 115.1(2) . . ? C145 C144 H14H 108.5 . . ? C142 C144 H14H 108.5 . . ? C145 C144 H14I 108.5 . . ? C142 C144 H14I 108.5 . . ? H14H C144 H14I 107.5 . . ? C2 C4 C5 112.3(2) . . ? C2 C4 H4A 109.1 . . ? C5 C4 H4A 109.1 . . ? C2 C4 H4B 109.1 . . ? C5 C4 H4B 109.1 . . ? H4A C4 H4B 107.9 . . ? C149 C150 H15D 109.5 . . ? C149 C150 H15E 109.5 . . ? H15D C150 H15E 109.5 . . ? C149 C150 H15F 109.5 . . ? H15D C150 H15F 109.5 . . ? H15E C150 H15F 109.5 . . ? C171 C169 C170 111.3(3) . . ? C171 C169 C168 110.3(3) . . ? C170 C169 C168 111.3(3) . . ? C171 C169 H169 107.9 . . ? C170 C169 H169 107.9 . . ? C168 C169 H169 107.9 . . ? C165 C168 C169 117.0(2) . . ? C165 C168 H16F 108.0 . . ? C169 C168 H16F 108.0 . . ? C165 C168 H16G 108.0 . . ? C169 C168 H16G 108.0 . . ? H16F C168 H16G 107.3 . . ? C122 C124 C125 113.6(2) . . ? C122 C124 H12F 108.9 . . ? C125 C124 H12F 108.9 . . ? C122 C124 H12G 108.9 . . ? C125 C124 H12G 108.9 . . ? H12F C124 H12G 107.7 . . ? C11 C9 C10 111.7(4) . . ? C11 C9 C8 113.2(3) . . ? C10 C9 C8 109.8(3) . . ? C11 C9 H9 107.3 . . ? C10 C9 H9 107.3 . . ? C8 C9 H9 107.3 . . ? C162 C164 C165 113.6(2) . . ? C162 C164 H16H 108.9 . . ? C165 C164 H16H 108.9 . . ? C162 C164 H16I 108.9 . . ? C165 C164 H16I 108.9 . . ? H16H C164 H16I 107.7 . . ? C229 C228 C225 116.8(2) . . ? C229 C228 H22F 108.1 . . ? C225 C228 H22F 108.1 . . ? C229 C228 H22G 108.1 . . ? C225 C228 H22G 108.1 . . ? H22F C228 H22G 107.3 . . ? C265 C268 C269 116.6(3) . . ? C265 C268 H26J 108.2 . . ? C269 C268 H26J 108.2 . . ? C265 C268 H26K 108.2 . . ? C269 C268 H26K 108.2 . . ? H26J C268 H26K 107.3 . . ? C289 C288 C285 116.2(2) . . ? C289 C288 H28H 108.2 . . ? C285 C288 H28H 108.2 . . ? C289 C288 H28I 108.2 . . ? C285 C288 H28I 108.2 . . ? H28H C288 H28I 107.4 . . ? C109 C108 C105 117.0(3) . . ? C109 C108 H10K 108.1 . . ? C105 C108 H10K 108.1 . . ? C109 C108 H10L 108.1 . . ? C105 C108 H10L 108.1 . . ? H10K C108 H10L 107.3 . . ? C289 C290 H29A 109.5 . . ? C289 C290 H29B 109.5 . . ? H29A C290 H29B 109.5 . . ? C289 C290 H29C 109.5 . . ? H29A C290 H29C 109.5 . . ? H29B C290 H29C 109.5 . . ? C282 C284 C285 115.5(2) . . ? C282 C284 H28J 108.4 . . ? C285 C284 H28J 108.4 . . ? C282 C284 H28K 108.4 . . ? C285 C284 H28K 108.4 . . ? H28J C284 H28K 107.5 . . ? C5 C8 C9 116.0(3) . . ? C5 C8 H8A 108.3 . . ? C9 C8 H8A 108.3 . . ? C5 C8 H8B 108.3 . . ? C9 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? C309 C310 H31D 109.5 . . ? C309 C310 H31E 109.5 . . ? H31D C310 H31E 109.5 . . ? C309 C310 H31F 109.5 . . ? H31D C310 H31F 109.5 . . ? H31E C310 H31F 109.5 . . ? C25 C28 C29 117.1(3) . . ? C25 C28 H28A 108.0 . . ? C29 C28 H28A 108.0 . . ? C25 C28 H28B 108.0 . . ? C29 C28 H28B 108.0 . . ? H28A C28 H28B 107.3 . . ? C31 C29 C30 111.3(4) . . ? C31 C29 C28 112.0(3) . . ? C30 C29 C28 109.6(4) . . ? C31 C29 H29 108.0 . . ? C30 C29 H29 108.0 . . ? C28 C29 H29 108.0 . . ? C185 C188 C189 116.8(3) . . ? C185 C188 H18H 108.1 . . ? C189 C188 H18H 108.1 . . ? C185 C188 H18I 108.1 . . ? C189 C188 H18I 108.1 . . ? H18H C188 H18I 107.3 . . ? C249 C248 C245 117.0(3) . . ? C249 C248 H24J 108.1 . . ? C245 C248 H24J 108.1 . . ? C249 C248 H24K 108.1 . . ? C245 C248 H24K 108.1 . . ? H24J C248 H24K 107.3 . . ? C49 C48 C45 116.6(3) . . ? C49 C48 H48A 108.1 . . ? C45 C48 H48A 108.1 . . ? C49 C48 H48B 108.1 . . ? C45 C48 H48B 108.1 . . ? H48A C48 H48B 107.3 . . ? C309 C311 H31G 109.5 . . ? C309 C311 H31H 109.5 . . ? H31G C311 H31H 109.5 . . ? C309 C311 H31I 109.5 . . ? H31G C311 H31I 109.5 . . ? H31H C311 H31I 109.5 . . ? C129 C128 C125 116.0(3) . . ? C129 C128 H12H 108.3 . . ? C125 C128 H12H 108.3 . . ? C129 C128 H12I 108.3 . . ? C125 C128 H12I 108.3 . . ? H12H C128 H12I 107.4 . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C308 C309 C311 110.4(3) . . ? C308 C309 C310 111.2(3) . . ? C311 C309 C310 109.0(3) . . ? C308 C309 H309 108.7 . . ? C311 C309 H309 108.7 . . ? C310 C309 H309 108.7 . . ? C222 C224 C225 114.8(2) . . ? C222 C224 H22H 108.6 . . ? C225 C224 H22H 108.6 . . ? C222 C224 H22I 108.6 . . ? C225 C224 H22I 108.6 . . ? H22H C224 H22I 107.6 . . ? C229 C231 H23A 109.5 . . ? C229 C231 H23B 109.5 . . ? H23A C231 H23B 109.5 . . ? C229 C231 H23C 109.5 . . ? H23A C231 H23C 109.5 . . ? H23B C231 H23C 109.5 . . ? C69 C71 H71A 109.5 . . ? C69 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C69 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C128 C129 C131 112.4(3) . . ? C128 C129 C130 111.4(4) . . ? C131 C129 C130 111.1(4) . . ? C128 C129 H129 107.2 . . ? C131 C129 H129 107.2 . . ? C130 C129 H129 107.2 . . ? C89 C91 H91A 109.5 . . ? C89 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C89 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C289 C291 H29D 109.5 . . ? C289 C291 H29E 109.5 . . ? H29D C291 H29E 109.5 . . ? C289 C291 H29F 109.5 . . ? H29D C291 H29F 109.5 . . ? H29E C291 H29F 109.5 . . ? C68 C69 C70 111.2(3) . . ? C68 C69 C71 111.0(3) . . ? C70 C69 C71 109.2(3) . . ? C68 C69 H69 108.5 . . ? C70 C69 H69 108.5 . . ? C71 C69 H69 108.5 . . ? C229 C230 H23D 109.5 . . ? C229 C230 H23E 109.5 . . ? H23D C230 H23E 109.5 . . ? C229 C230 H23F 109.5 . . ? H23D C230 H23F 109.5 . . ? H23E C230 H23F 109.5 . . ? C91 C89 C90 109.7(3) . . ? C91 C89 C88 110.2(3) . . ? C90 C89 C88 110.5(3) . . ? C91 C89 H89 108.8 . . ? C90 C89 H89 108.8 . . ? C88 C89 H89 108.8 . . ? C251 C249 C248 113.0(4) . . ? C251 C249 C250 111.4(4) . . ? C248 C249 C250 109.5(4) . . ? C251 C249 H249 107.6 . . ? C248 C249 H249 107.6 . . ? C250 C249 H249 107.6 . . ? C169 C171 H17A 109.5 . . ? C169 C171 H17B 109.5 . . ? H17A C171 H17B 109.5 . . ? C169 C171 H17C 109.5 . . ? H17A C171 H17C 109.5 . . ? H17B C171 H17C 109.5 . . ? C271 C269 C270 112.2(4) . . ? C271 C269 C268 112.5(3) . . ? C270 C269 C268 109.7(4) . . ? C271 C269 H269 107.4 . . ? C270 C269 H269 107.4 . . ? C268 C269 H269 107.4 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C89 C90 H90A 109.5 . . ? C89 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C89 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C190 C189 C191 112.7(4) . . ? C190 C189 C188 112.2(3) . . ? C191 C189 C188 109.0(4) . . ? C190 C189 H189 107.5 . . ? C191 C189 H189 107.5 . . ? C188 C189 H189 107.5 . . ? C111 C109 C110 112.3(4) . . ? C111 C109 C108 113.2(4) . . ? C110 C109 C108 109.7(4) . . ? C111 C109 H109 107.1 . . ? C110 C109 H109 107.1 . . ? C108 C109 H109 107.1 . . ? C169 C170 H17D 109.5 . . ? C169 C170 H17E 109.5 . . ? H17D C170 H17E 109.5 . . ? C169 C170 H17F 109.5 . . ? H17D C170 H17F 109.5 . . ? H17E C170 H17F 109.5 . . ? C51 C49 C50 112.0(4) . . ? C51 C49 C48 112.1(4) . . ? C50 C49 C48 110.0(4) . . ? C51 C49 H49 107.5 . . ? C50 C49 H49 107.5 . . ? C48 C49 H49 107.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C208 C209 C210 111.9(4) . . ? C208 C209 C211 111.5(4) . . ? C210 C209 C211 110.0(5) . . ? C208 C209 H209 107.7 . . ? C210 C209 H209 107.7 . . ? C211 C209 H209 107.7 . . ? C209 C211 H21A 109.5 . . ? C209 C211 H21B 109.5 . . ? H21A C211 H21B 109.5 . . ? C209 C211 H21C 109.5 . . ? H21A C211 H21C 109.5 . . ? H21B C211 H21C 109.5 . . ? C129 C131 H13A 109.5 . . ? C129 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? C129 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C129 C130 H13D 109.5 . . ? C129 C130 H13E 109.5 . . ? H13D C130 H13E 109.5 . . ? C129 C130 H13F 109.5 . . ? H13D C130 H13F 109.5 . . ? H13E C130 H13F 109.5 . . ? C269 C271 H27D 109.5 . . ? C269 C271 H27E 109.5 . . ? H27D C271 H27E 109.5 . . ? C269 C271 H27F 109.5 . . ? H27D C271 H27F 109.5 . . ? H27E C271 H27F 109.5 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C249 C250 H25A 109.5 . . ? C249 C250 H25B 109.5 . . ? H25A C250 H25B 109.5 . . ? C249 C250 H25C 109.5 . . ? H25A C250 H25C 109.5 . . ? H25B C250 H25C 109.5 . . ? C189 C190 H19A 109.5 . . ? C189 C190 H19B 109.5 . . ? H19A C190 H19B 109.5 . . ? C189 C190 H19C 109.5 . . ? H19A C190 H19C 109.5 . . ? H19B C190 H19C 109.5 . . ? C269 C270 H27G 109.5 . . ? C269 C270 H27H 109.5 . . ? H27G C270 H27H 109.5 . . ? C269 C270 H27I 109.5 . . ? H27G C270 H27I 109.5 . . ? H27H C270 H27I 109.5 . . ? C109 C111 H11D 109.5 . . ? C109 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? C109 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C249 C251 H25D 109.5 . . ? C249 C251 H25E 109.5 . . ? H25D C251 H25E 109.5 . . ? C249 C251 H25F 109.5 . . ? H25D C251 H25F 109.5 . . ? H25E C251 H25F 109.5 . . ? C109 C110 H11G 109.5 . . ? C109 C110 H11H 109.5 . . ? H11G C110 H11H 109.5 . . ? C109 C110 H11I 109.5 . . ? H11G C110 H11I 109.5 . . ? H11H C110 H11I 109.5 . . ? C189 C191 H19D 109.5 . . ? C189 C191 H19E 109.5 . . ? H19D C191 H19E 109.5 . . ? C189 C191 H19F 109.5 . . ? H19D C191 H19F 109.5 . . ? H19E C191 H19F 109.5 . . ? C209 C210 H21D 109.5 . . ? C209 C210 H21E 109.5 . . ? H21D C210 H21E 109.5 . . ? C209 C210 H21F 109.5 . . ? H21D C210 H21F 109.5 . . ? H21E C210 H21F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N147 C146 C145 C144 -67.4(3) . . . . ? N147 C146 C145 C148 169.8(2) . . . . ? C168 C165 C166 N167 174.7(2) . . . . ? C164 C165 C166 N167 -62.1(3) . . . . ? C48 C45 C46 N47 174.5(2) . . . . ? C44 C45 C46 N47 -62.2(3) . . . . ? N87 C86 C85 C88 178.5(2) . . . . ? N87 C86 C85 C84 -58.3(3) . . . . ? C28 C25 C26 N27 174.9(2) . . . . ? C24 C25 C26 N27 -62.0(3) . . . . ? C108 C105 C106 N107 177.9(2) . . . . ? C104 C105 C106 N107 -59.3(3) . . . . ? N247 C246 C245 C248 179.2(2) . . . . ? N247 C246 C245 C244 -58.1(3) . . . . ? N227 C226 C225 C224 -65.4(3) . . . . ? N227 C226 C225 C228 171.5(2) . . . . ? C188 C185 C186 N187 176.5(2) . . . . ? C184 C185 C186 N187 -60.5(3) . . . . ? N307 C306 C305 C308 177.4(2) . . . . ? N307 C306 C305 C304 -60.0(3) . . . . ? N67 C66 C65 C64 -61.1(3) . . . . ? N67 C66 C65 C68 175.5(2) . . . . ? N207 C206 C205 C204 -61.9(3) . . . . ? N207 C206 C205 C208 175.3(2) . . . . ? C8 C5 C6 N7 177.4(2) . . . . ? C4 C5 C6 N7 -59.9(3) . . . . ? N287 C286 C285 C284 -65.5(3) . . . . ? N287 C286 C285 C288 171.2(2) . . . . ? O41 C42 C44 C45 129.8(3) . . . . ? O43 C42 C44 C45 -50.2(3) . . . . ? C48 C45 C44 C42 -57.4(3) . . . . ? C46 C45 C44 C42 179.9(2) . . . . ? O201 C202 C204 C205 121.9(3) . . . . ? O203 C202 C204 C205 -56.7(3) . . . . ? C208 C205 C204 C202 -57.0(3) . . . . ? C206 C205 C204 C202 -178.7(2) . . . . ? O81 C82 C84 C85 126.1(3) . . . . ? O83 C82 C84 C85 -52.1(3) . . . . ? C88 C85 C84 C82 -58.7(3) . . . . ? C86 C85 C84 C82 179.2(2) . . . . ? N127 C126 C125 C128 175.8(2) . . . . ? N127 C126 C125 C124 -61.2(3) . . . . ? O101 C102 C104 C105 122.1(3) . . . . ? O103 C102 C104 C105 -57.0(3) . . . . ? C108 C105 C104 C102 -56.6(3) . . . . ? C106 C105 C104 C102 -178.4(2) . . . . ? O61 C62 C64 C65 117.5(3) . . . . ? O63 C62 C64 C65 -61.2(3) . . . . ? C66 C65 C64 C62 -178.5(2) . . . . ? C68 C65 C64 C62 -56.6(3) . . . . ? C64 C65 C68 C69 148.4(3) . . . . ? C66 C65 C68 C69 -88.7(3) . . . . ? C306 C305 C308 C309 -89.7(3) . . . . ? C304 C305 C308 C309 147.6(2) . . . . ? C268 C265 C266 N267 178.8(2) . . . . ? C264 C265 C266 N267 -58.6(3) . . . . ? O261 C262 C264 C265 126.1(3) . . . . ? O263 C262 C264 C265 -53.0(4) . . . . ? C268 C265 C264 C262 -57.6(3) . . . . ? C266 C265 C264 C262 -179.2(2) . . . . ? O241 C242 C244 C245 122.5(3) . . . . ? O243 C242 C244 C245 -56.8(3) . . . . ? C248 C245 C244 C242 -56.7(3) . . . . ? C246 C245 C244 C242 -178.7(2) . . . . ? C86 C85 C88 C89 -86.7(3) . . . . ? C84 C85 C88 C89 149.8(2) . . . . ? O301 C302 C304 C305 119.9(3) . . . . ? O303 C302 C304 C305 -58.2(3) . . . . ? C308 C305 C304 C302 -58.0(3) . . . . ? C306 C305 C304 C302 -179.9(2) . . . . ? C150 C149 C148 C145 177.5(2) . . . . ? C151 C149 C148 C145 -58.7(3) . . . . ? C144 C145 C148 C149 169.3(2) . . . . ? C146 C145 C148 C149 -68.0(3) . . . . ? O183 C182 C184 C185 -48.1(4) . . . . ? O181 C182 C184 C185 132.1(3) . . . . ? C188 C185 C184 C182 -58.8(3) . . . . ? C186 C185 C184 C182 178.7(2) . . . . ? C204 C205 C208 C209 159.7(3) . . . . ? C206 C205 C208 C209 -77.7(3) . . . . ? O21 C22 C24 C25 137.1(3) . . . . ? O23 C22 C24 C25 -42.8(4) . . . . ? C28 C25 C24 C22 -60.3(3) . . . . ? C26 C25 C24 C22 176.9(2) . . . . ? C148 C145 C144 C142 -68.0(3) . . . . ? C146 C145 C144 C142 169.5(2) . . . . ? O143 C142 C144 C145 -32.0(4) . . . . ? O141 C142 C144 C145 149.9(3) . . . . ? O1 C2 C4 C5 126.0(3) . . . . ? O3 C2 C4 C5 -53.2(4) . . . . ? C8 C5 C4 C2 -57.8(3) . . . . ? C6 C5 C4 C2 -180.0(2) . . . . ? C164 C165 C168 C169 166.0(2) . . . . ? C166 C165 C168 C169 -70.6(3) . . . . ? C171 C169 C168 C165 -178.6(3) . . . . ? C170 C169 C168 C165 -54.6(4) . . . . ? O121 C122 C124 C125 137.9(3) . . . . ? O123 C122 C124 C125 -42.9(4) . . . . ? C128 C125 C124 C122 -61.2(3) . . . . ? C126 C125 C124 C122 177.3(2) . . . . ? O161 C162 C164 C165 139.0(3) . . . . ? O163 C162 C164 C165 -40.9(4) . . . . ? C168 C165 C164 C162 -60.3(3) . . . . ? C166 C165 C164 C162 177.0(2) . . . . ? C231 C229 C228 C225 -54.5(4) . . . . ? C230 C229 C228 C225 -178.4(3) . . . . ? C224 C225 C228 C229 174.8(2) . . . . ? C226 C225 C228 C229 -61.8(3) . . . . ? C266 C265 C268 C269 -69.2(3) . . . . ? C264 C265 C268 C269 168.1(3) . . . . ? C290 C289 C288 C285 171.8(3) . . . . ? C291 C289 C288 C285 -62.1(4) . . . . ? C284 C285 C288 C289 167.3(2) . . . . ? C286 C285 C288 C289 -69.7(3) . . . . ? C104 C105 C108 C109 170.6(3) . . . . ? C106 C105 C108 C109 -66.3(4) . . . . ? O283 C282 C284 C285 -34.3(4) . . . . ? O281 C282 C284 C285 147.2(3) . . . . ? C288 C285 C284 C282 -66.6(3) . . . . ? C286 C285 C284 C282 171.3(2) . . . . ? C6 C5 C8 C9 -61.1(3) . . . . ? C4 C5 C8 C9 175.6(3) . . . . ? C11 C9 C8 C5 -54.1(4) . . . . ? C10 C9 C8 C5 -179.7(3) . . . . ? C24 C25 C28 C29 169.0(2) . . . . ? C26 C25 C28 C29 -67.6(3) . . . . ? C25 C28 C29 C31 -55.8(4) . . . . ? C25 C28 C29 C30 -179.8(3) . . . . ? C184 C185 C188 C189 171.2(3) . . . . ? C186 C185 C188 C189 -66.1(3) . . . . ? C246 C245 C248 C249 -63.3(4) . . . . ? C244 C245 C248 C249 173.6(3) . . . . ? C46 C45 C48 C49 -65.8(4) . . . . ? C44 C45 C48 C49 171.4(3) . . . . ? C126 C125 C128 C129 -73.2(3) . . . . ? C124 C125 C128 C129 164.3(3) . . . . ? C305 C308 C309 C311 170.0(3) . . . . ? C305 C308 C309 C310 -68.9(3) . . . . ? O223 C222 C224 C225 -39.8(4) . . . . ? O221 C222 C224 C225 141.3(3) . . . . ? C228 C225 C224 C222 -63.5(3) . . . . ? C226 C225 C224 C222 173.3(2) . . . . ? C125 C128 C129 C131 -64.6(5) . . . . ? C125 C128 C129 C130 170.0(3) . . . . ? C65 C68 C69 C70 169.4(3) . . . . ? C65 C68 C69 C71 -68.8(4) . . . . ? C85 C88 C89 C91 -69.6(4) . . . . ? C85 C88 C89 C90 168.9(3) . . . . ? C245 C248 C249 C251 -57.7(5) . . . . ? C245 C248 C249 C250 177.5(3) . . . . ? C265 C268 C269 C271 -60.0(5) . . . . ? C265 C268 C269 C270 174.4(3) . . . . ? C185 C188 C189 C190 -58.1(5) . . . . ? C185 C188 C189 C191 176.3(3) . . . . ? C105 C108 C109 C111 -56.1(5) . . . . ? C105 C108 C109 C110 177.5(3) . . . . ? C45 C48 C49 C51 -58.2(5) . . . . ? C45 C48 C49 C50 176.6(3) . . . . ? C205 C208 C209 C210 -62.8(6) . . . . ? C205 C208 C209 C211 173.5(3) . . . . ? _refine_diff_density_max 0.364 _refine_diff_density_min -0.207 _refine_diff_density_rms 0.035 _shelx_res_file ; E:\UDAYAB~1\SPGHII~1\work\PG_HYD_FORM_II_a.res created by SHELXL-2014/7 TITL PG_HYD_FORM_II_a.res in P2(1) CELL 1.54178 9.6559 29.8416 30.1248 90.000 98.540 90.000 ZERR 32.0000 0.0002 0.0006 0.0007 0.000 0.001 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O UNIT 256 608 32 96 MERG 2 FMAP 2 GRID PLAN 5 TEMP -123 SIZE 0.098 0.212 0.326 BOND $H CONF L.S. 20 ACTA WGHT 0.051100 2.507600 FVAR 0.27953 O83 4 0.902800 0.140677 0.087070 11.00000 0.02457 0.01515 = 0.05374 0.00025 0.00657 -0.00089 O163 4 0.107030 1.016148 0.417217 11.00000 0.02536 0.01464 = 0.06119 0.00315 0.01048 0.00132 O143 4 0.406869 0.264160 0.100357 11.00000 0.02629 0.01681 = 0.05328 0.00182 0.00718 -0.00058 AFIX 6 O402 4 0.870565 0.857341 0.477603 11.00000 0.02632 0.01885 = 0.05242 -0.00391 0.00329 0.00239 H40A 2 0.880443 0.829553 0.469907 11.00000 -1.50000 H40B 2 0.791774 0.865704 0.461959 11.00000 -1.50000 AFIX 0 O411 4 0.121762 0.729354 0.010964 11.00000 0.02639 0.02123 = 0.04616 0.00294 -0.00012 -0.00220 H41A 2 0.121442 0.701526 0.018728 11.00000 -1.50000 H41B 2 0.199158 0.737287 0.024116 11.00000 -1.50000 O23 4 0.887452 0.889889 0.069696 11.00000 0.02737 0.01594 = 0.06059 -0.00441 0.01044 -0.00109 AFIX 6 O416 4 0.652732 0.106253 0.046000 11.00000 0.02636 0.02482 = 0.04641 0.00288 0.00157 -0.00262 H41C 2 0.734810 0.115042 0.058942 11.00000 -1.50000 H41D 2 0.646622 0.078592 0.054566 11.00000 -1.50000 AFIX 0 O223 4 0.597118 0.140392 0.405577 11.00000 0.02535 0.01586 = 0.06321 0.00306 0.00812 0.00135 AFIX 6 O404 4 0.871328 0.603850 0.488392 11.00000 0.03027 0.02108 = 0.04545 -0.00365 0.00025 0.00502 H40C 2 0.878529 0.576370 0.479373 11.00000 -1.50000 H40D 2 0.797746 0.614319 0.471382 11.00000 -1.50000 AFIX 0 O3 4 0.394960 1.015069 0.078573 11.00000 0.02574 0.01690 = 0.06316 -0.00559 0.00884 -0.00095 AFIX 6 O409 4 0.149109 0.980662 0.033670 11.00000 0.03287 0.02362 = 0.04691 0.00270 0.00098 -0.00457 H40E 2 0.228132 0.989683 0.048707 11.00000 -1.50000 H40F 2 0.143304 0.952604 0.041005 11.00000 -1.50000 AFIX 0 O161 4 -0.114827 1.020144 0.428668 11.00000 0.02413 0.01713 = 0.06404 -0.00271 0.00596 0.00366 O43 4 0.876141 0.641060 0.053335 11.00000 0.02675 0.01711 = 0.05621 -0.00207 0.00713 -0.00115 AFIX 6 O412 4 0.635240 0.597577 0.012726 11.00000 0.03261 0.02970 = 0.05101 0.00692 -0.00375 -0.00687 H41E 2 0.635987 0.570908 0.024439 11.00000 -1.50000 H41F 2 0.711114 0.610208 0.026269 11.00000 -1.50000 AFIX 0 O407 4 0.349167 0.227690 0.450558 11.00000 0.02493 0.03005 = 0.04367 -0.00513 0.00200 0.00287 H40G 2 0.274316 0.237646 0.438294 11.00000 -1.50000 H40H 2 0.350890 0.201501 0.438781 11.00000 -1.50000 O63 4 0.890293 0.391077 0.066576 11.00000 0.02654 0.01739 = 0.07134 0.00590 0.00697 -0.00067 O41 4 1.100988 0.643815 0.044947 11.00000 0.02775 0.01861 = 0.06671 0.00647 0.00672 -0.00258 O103 4 0.369626 0.766008 0.049543 11.00000 0.02516 0.01696 = 0.06015 -0.00422 0.00572 -0.00103 AFIX 6 O414 4 0.642049 0.347946 0.044916 11.00000 0.02625 0.03007 = 0.04917 0.00755 0.00325 -0.00365 H41G 2 0.723528 0.359857 0.054048 11.00000 -1.50000 H41H 2 0.646182 0.321649 0.057522 11.00000 -1.50000 AFIX 0 O203 4 0.114642 0.517082 0.443786 11.00000 0.02707 0.01542 = 0.06399 -0.00247 0.00742 0.00010 O81 4 1.125042 0.144190 0.076453 11.00000 0.02527 0.01776 = 0.06305 0.00525 0.00532 -0.00283 O243 4 0.621696 0.892335 0.437169 11.00000 0.02583 0.01469 = 0.07011 0.00305 0.00899 0.00014 O21 4 1.111043 0.893440 0.060098 11.00000 0.02619 0.01904 = 0.06910 -0.00120 0.01020 -0.00359 O183 4 0.119629 0.766761 0.440653 11.00000 0.02598 0.01438 = 0.05801 0.00254 0.00735 0.00184 AFIX 6 O401 4 0.354076 0.983651 0.467854 11.00000 0.02665 0.02368 = 0.05723 -0.00549 0.00032 0.00536 H40I 2 0.277969 0.992461 0.450973 11.00000 -1.50000 H40J 2 0.366411 0.956303 0.459250 11.00000 -1.50000 AFIX 0 O141 4 0.632783 0.269141 0.094136 11.00000 0.02833 0.01764 = 0.07822 0.00700 0.01409 -0.00340 AFIX 6 O403 4 0.359334 0.727777 0.490611 11.00000 0.03218 0.03124 = 0.04180 -0.00832 -0.00165 0.00950 H40K 2 0.363128 0.700949 0.479546 11.00000 -1.50000 H40L 2 0.287384 0.740120 0.474375 11.00000 -1.50000 AFIX 0 O263 4 0.626392 0.641459 0.447669 11.00000 0.02675 0.01566 = 0.06764 0.00130 0.00587 0.00161 O303 4 0.100171 0.267531 0.420803 11.00000 0.02512 0.01454 = 0.06909 -0.00313 0.00646 0.00029 O101 4 0.598057 0.769379 0.047719 11.00000 0.02641 0.01800 = 0.06637 0.00073 0.00639 -0.00298 O201 4 -0.111360 0.519678 0.450694 11.00000 0.02693 0.01897 = 0.06964 -0.01031 0.00572 0.00262 O61 4 1.116572 0.393393 0.060668 11.00000 0.02749 0.01957 = 0.07364 0.01108 0.00564 -0.00238 AFIX 6 O413 4 0.143327 0.476229 0.020541 11.00000 0.04007 0.02644 = 0.05168 0.00778 -0.00010 -0.00592 H41I 2 0.139029 0.448138 0.027948 11.00000 -1.50000 H41J 2 0.218897 0.486157 0.036937 11.00000 -1.50000 AFIX 0 O283 4 0.601460 0.391139 0.412169 11.00000 0.02837 0.01543 = 0.07116 -0.00177 0.01105 0.00107 AFIX 6 O410 4 0.646329 0.855079 0.015114 11.00000 0.03222 0.02970 = 0.04630 0.00604 -0.00075 -0.00787 H41K 2 0.639521 0.826818 0.021501 11.00000 -1.50000 H41L 2 0.722578 0.863918 0.031896 11.00000 -1.50000 AFIX 0 O123 4 0.380827 0.514973 0.068061 11.00000 0.02733 0.01742 = 0.08249 0.00157 0.00955 -0.00104 AFIX 6 O405 4 0.360640 0.472658 0.472230 11.00000 0.02801 0.03007 = 0.06258 -0.00816 0.00195 0.00315 H40M 2 0.355735 0.446347 0.459642 11.00000 -1.50000 H40N 2 0.284498 0.486230 0.460187 11.00000 -1.50000 AFIX 0 O181 4 -0.104317 0.770259 0.449988 11.00000 0.02585 0.01650 = 0.06941 -0.00392 0.00808 0.00220 O1 4 0.622922 1.018735 0.075091 11.00000 0.02646 0.01701 = 0.07868 0.00010 0.00765 -0.00235 AFIX 6 O408 4 0.831326 0.104785 0.459285 11.00000 0.04431 0.02912 = 0.04698 -0.01037 -0.00694 0.01330 H40O 2 0.753972 0.113929 0.443315 11.00000 -1.50000 H40P 2 0.844424 0.078069 0.449096 11.00000 -1.50000 AFIX 0 O261 4 0.398791 0.644453 0.451129 11.00000 0.02582 0.01845 = 0.07299 -0.00630 0.00783 0.00160 O241 4 0.394264 0.895951 0.441582 11.00000 0.02523 0.01625 = 0.08090 -0.00052 0.00863 0.00205 O221 4 0.369273 0.145211 0.408823 11.00000 0.02689 0.01619 = 0.07788 0.00004 0.01115 0.00527 O301 4 -0.124728 0.270283 0.428435 11.00000 0.02486 0.01840 = 0.07733 -0.00979 0.00364 0.00397 AFIX 6 O415 4 0.184130 0.226903 0.041538 11.00000 0.05240 0.03340 = 0.05363 0.01441 -0.01289 -0.01453 H41M 2 0.261336 0.235461 0.057986 11.00000 -1.50000 H41N 2 0.171597 0.199573 0.050167 11.00000 -1.50000 AFIX 0 O406 4 0.827283 0.351629 0.468159 11.00000 0.05279 0.03149 = 0.05529 -0.01170 -0.00478 0.01321 H40Q 2 0.759767 0.362561 0.453442 11.00000 -1.50000 H40R 2 0.831831 0.325325 0.460440 11.00000 -1.50000 N247 3 0.634035 0.732177 0.454466 11.00000 0.02517 0.01323 = 0.03762 -0.00005 0.00558 0.00103 AFIX 137 H24C 2 0.723106 0.742840 0.456750 11.00000 -1.50000 H24D 2 0.635583 0.701691 0.454041 11.00000 -1.50000 H24E 2 0.594543 0.741709 0.478405 11.00000 -1.50000 AFIX 0 N187 3 0.133485 0.607692 0.447727 11.00000 0.02589 0.01327 = 0.04174 -0.00014 0.00491 0.00172 AFIX 137 H18A 2 0.223509 0.617649 0.451038 11.00000 -1.50000 H18B 2 0.132570 0.577244 0.446046 11.00000 -1.50000 H18C 2 0.093049 0.616577 0.471702 11.00000 -1.50000 AFIX 0 O121 4 0.604785 0.517334 0.059496 11.00000 0.02856 0.02138 = 0.09605 0.01490 0.01293 -0.00214 N27 3 0.862846 0.731748 0.051361 11.00000 0.02583 0.01350 = 0.04347 -0.00237 0.00545 -0.00169 AFIX 137 H27A 2 0.773615 0.742452 0.047383 11.00000 -1.50000 H27B 2 0.861051 0.701259 0.051258 11.00000 -1.50000 H27C 2 0.907640 0.741658 0.028703 11.00000 -1.50000 AFIX 0 N47 3 0.868197 0.481648 0.059631 11.00000 0.02769 0.01407 = 0.04287 0.00329 0.00462 -0.00288 AFIX 137 H47A 2 0.777290 0.490559 0.057361 11.00000 -1.50000 H47B 2 0.873269 0.451382 0.063195 11.00000 -1.50000 H47C 2 0.902885 0.489459 0.034232 11.00000 -1.50000 AFIX 0 N167 3 0.130744 0.857762 0.438592 11.00000 0.02434 0.01342 = 0.04880 0.00175 0.00710 0.00143 AFIX 137 H16A 2 0.220551 0.867958 0.442489 11.00000 -1.50000 H16B 2 0.130866 0.827273 0.439189 11.00000 -1.50000 H16C 2 0.086273 0.868396 0.461028 11.00000 -1.50000 AFIX 0 N107 3 0.365299 0.605176 0.050021 11.00000 0.02789 0.01348 = 0.04673 0.00112 0.00589 -0.00053 AFIX 137 H10D 2 0.275631 0.615487 0.046322 11.00000 -1.50000 H10E 2 0.365264 0.574887 0.053519 11.00000 -1.50000 H10F 2 0.405370 0.612286 0.025441 11.00000 -1.50000 AFIX 0 N147 3 0.390475 0.107020 0.081803 11.00000 0.02645 0.01488 = 0.04192 -0.00130 0.00642 -0.00065 AFIX 137 H14A 2 0.301730 0.117806 0.074923 11.00000 -1.50000 H14B 2 0.388587 0.076538 0.081103 11.00000 -1.50000 H14C 2 0.443634 0.117319 0.061432 11.00000 -1.50000 AFIX 0 N287 3 0.610233 0.232325 0.414683 11.00000 0.02220 0.01458 = 0.03670 -0.00079 0.00477 0.00204 AFIX 137 H28C 2 0.699205 0.242757 0.422138 11.00000 -1.50000 H28D 2 0.611959 0.201960 0.412045 11.00000 -1.50000 H28E 2 0.558667 0.240021 0.436462 11.00000 -1.50000 AFIX 0 N7 3 0.370554 0.856808 0.049651 11.00000 0.02655 0.01542 = 0.04212 -0.00147 0.00687 -0.00252 AFIX 137 H7A 2 0.282214 0.868089 0.047322 11.00000 -1.50000 H7B 2 0.366547 0.826380 0.047924 11.00000 -1.50000 H7C 2 0.413167 0.867695 0.026906 11.00000 -1.50000 AFIX 0 O281 4 0.377503 0.395064 0.420915 11.00000 0.03023 0.01937 = 0.10018 -0.01285 0.01779 0.00232 N267 3 0.623710 0.481172 0.435636 11.00000 0.02778 0.01358 = 0.05295 -0.00063 0.00896 0.00099 AFIX 137 H26C 2 0.713983 0.490779 0.441707 11.00000 -1.50000 H26D 2 0.622413 0.451241 0.429808 11.00000 -1.50000 H26E 2 0.579428 0.486580 0.459734 11.00000 -1.50000 AFIX 0 N127 3 0.381108 0.355240 0.080442 11.00000 0.02768 0.01401 = 0.04126 0.00198 0.00737 -0.00190 AFIX 137 H12A 2 0.291509 0.365010 0.072680 11.00000 -1.50000 H12B 2 0.380737 0.325352 0.086421 11.00000 -1.50000 H12C 2 0.430210 0.360358 0.057392 11.00000 -1.50000 AFIX 0 N307 3 0.111972 0.107841 0.417406 11.00000 0.02442 0.01286 = 0.04224 -0.00167 0.00659 0.00068 AFIX 137 H30D 2 0.200743 0.117628 0.416461 11.00000 -1.50000 H30E 2 0.109068 0.077473 0.414680 11.00000 -1.50000 H30F 2 0.085375 0.115885 0.444032 11.00000 -1.50000 AFIX 0 N207 3 0.119131 0.358187 0.428566 11.00000 0.02718 0.01233 = 0.05057 -0.00506 0.00804 0.00144 AFIX 137 H20A 2 0.209072 0.367350 0.428682 11.00000 -1.50000 H20B 2 0.113326 0.328095 0.423760 11.00000 -1.50000 H20C 2 0.092010 0.364693 0.455507 11.00000 -1.50000 AFIX 0 N67 3 0.887255 0.231919 0.082916 11.00000 0.02966 0.01272 = 0.04262 0.00371 0.00841 0.00033 AFIX 137 H67A 2 0.798684 0.242067 0.083521 11.00000 -1.50000 H67B 2 0.890596 0.201884 0.088194 11.00000 -1.50000 H67C 2 0.912241 0.237554 0.055494 11.00000 -1.50000 AFIX 0 N87 3 0.884437 -0.018771 0.074131 11.00000 0.02720 0.01381 = 0.04620 -0.00068 0.00736 -0.00031 AFIX 137 H87A 2 0.795676 -0.008061 0.072796 11.00000 -1.50000 H87B 2 0.882950 -0.049246 0.075050 11.00000 -1.50000 H87C 2 0.920719 -0.009656 0.049425 11.00000 -1.50000 AFIX 0 N227 3 0.621726 -0.016260 0.432962 11.00000 0.02382 0.01420 = 0.05487 -0.00039 0.00917 0.00169 AFIX 137 H22A 2 0.708970 -0.004073 0.438529 11.00000 -1.50000 H22B 2 0.628238 -0.046645 0.434782 11.00000 -1.50000 H22C 2 0.569351 -0.006038 0.453585 11.00000 -1.50000 AFIX 0 C82 1 1.015765 0.122879 0.080071 11.00000 0.02490 0.01479 = 0.03696 0.00117 0.00216 -0.00152 C42 1 0.992469 0.622892 0.050737 11.00000 0.02778 0.01465 = 0.04114 0.00085 0.00373 -0.00272 C22 1 1.002120 0.872076 0.064434 11.00000 0.02660 0.01450 = 0.04496 -0.00100 0.00478 -0.00112 C142 1 0.525343 0.247243 0.099452 11.00000 0.02823 0.01564 = 0.04120 0.00179 0.00527 -0.00088 C162 1 -0.006778 0.998530 0.423579 11.00000 0.02558 0.01590 = 0.04034 -0.00002 0.00387 0.00207 C202 1 -0.001585 0.498688 0.445883 11.00000 0.02911 0.01577 = 0.04250 -0.00155 0.00263 0.00213 C102 1 0.487330 0.747983 0.048361 11.00000 0.02717 0.01539 = 0.04189 -0.00088 0.00542 -0.00202 C146 1 0.451257 0.122263 0.127140 11.00000 0.03146 0.01563 = 0.04100 0.00204 0.00218 -0.00258 AFIX 23 H14D 2 0.550032 0.112323 0.133512 11.00000 -1.20000 H14E 2 0.399802 0.108026 0.149492 11.00000 -1.20000 AFIX 0 C62 1 1.006330 0.372593 0.064711 11.00000 0.02817 0.01567 = 0.04460 0.00385 0.00142 -0.00147 C86 1 0.972131 -0.001467 0.114954 11.00000 0.03319 0.01575 = 0.04276 0.00447 0.00521 0.00088 AFIX 23 H86A 2 1.069883 -0.011550 0.115115 11.00000 -1.20000 H86B 2 0.938556 -0.014320 0.141722 11.00000 -1.20000 AFIX 0 C262 1 0.508684 0.623321 0.447640 11.00000 0.02764 0.01497 = 0.04936 0.00052 0.00435 0.00199 C182 1 0.004503 0.748840 0.444934 11.00000 0.02645 0.01639 = 0.04370 0.00020 0.00440 0.00175 C165 1 0.060451 0.924503 0.389940 11.00000 0.02940 0.01376 = 0.04476 -0.00005 0.00590 0.00072 AFIX 13 H165 2 0.160589 0.934311 0.394617 11.00000 -1.20000 AFIX 0 C302 1 -0.014909 0.249172 0.425041 11.00000 0.02526 0.01549 = 0.04699 -0.00408 0.00265 0.00163 C149 1 0.381665 0.172982 0.213366 11.00000 0.04894 0.02912 = 0.03495 0.00175 0.00028 0.00248 AFIX 13 H149 2 0.372241 0.139615 0.212267 11.00000 -1.20000 AFIX 0 C45 1 0.940887 0.554729 0.096071 11.00000 0.03217 0.01917 = 0.03721 0.00156 0.00141 0.00039 AFIX 13 H45 2 0.839763 0.563288 0.092859 11.00000 -1.20000 AFIX 0 C145 1 0.445464 0.173504 0.132425 11.00000 0.02868 0.01363 = 0.04112 0.00086 0.00483 -0.00225 AFIX 13 H145 2 0.347304 0.183649 0.122024 11.00000 -1.20000 AFIX 0 C222 1 0.479575 0.123151 0.407558 11.00000 0.02723 0.01463 = 0.05271 0.00339 0.00806 0.00292 C166 1 0.056865 0.873459 0.394824 11.00000 0.03376 0.01575 = 0.04464 -0.00081 0.00463 0.00053 AFIX 23 H16D 2 -0.041863 0.863413 0.391403 11.00000 -1.20000 H16E 2 0.100550 0.859590 0.370456 11.00000 -1.20000 AFIX 0 C306 1 0.015504 0.128243 0.380048 11.00000 0.03174 0.01763 = 0.03993 -0.00449 0.00237 -0.00083 AFIX 23 H30G 2 -0.081329 0.118393 0.381972 11.00000 -1.20000 H30H 2 0.040124 0.117336 0.351181 11.00000 -1.20000 AFIX 0 C286 1 0.546453 0.252273 0.371337 11.00000 0.02830 0.01732 = 0.03627 -0.00043 0.00157 0.00171 AFIX 23 H28F 2 0.447051 0.243023 0.364793 11.00000 -1.20000 H28G 2 0.595093 0.240496 0.347078 11.00000 -1.20000 AFIX 0 C282 1 0.483393 0.373795 0.412860 11.00000 0.02952 0.01694 = 0.05644 -0.00365 0.00979 0.00163 C185 1 0.060775 0.677739 0.404819 11.00000 0.03072 0.01522 = 0.04175 0.00048 0.00197 0.00033 AFIX 13 H185 2 0.161249 0.686993 0.407703 11.00000 -1.20000 AFIX 0 C2 1 0.510151 0.997533 0.073487 11.00000 0.02840 0.01453 = 0.05242 -0.00119 0.00682 -0.00207 C25 1 0.935496 0.798916 0.099089 11.00000 0.02784 0.01443 = 0.04362 -0.00217 0.00181 -0.00268 AFIX 13 H25 2 0.835506 0.808876 0.094567 11.00000 -1.20000 AFIX 0 C226 1 0.554480 -0.003300 0.387446 11.00000 0.02852 0.01847 = 0.05292 -0.00094 -0.00010 -0.00037 AFIX 23 H22D 2 0.455913 -0.013585 0.383003 11.00000 -1.20000 H22E 2 0.602839 -0.018696 0.365000 11.00000 -1.20000 AFIX 0 C105 1 0.436950 0.677382 0.089466 11.00000 0.03105 0.01731 = 0.04081 0.00169 0.00157 -0.00168 AFIX 13 H105 2 0.336446 0.686216 0.087916 11.00000 -1.20000 AFIX 0 C265 1 0.562041 0.556479 0.400976 11.00000 0.03138 0.01588 = 0.04944 -0.00025 0.00074 -0.00098 AFIX 13 H265 2 0.663228 0.565045 0.404699 11.00000 -1.20000 AFIX 0 C46 1 0.951001 0.503572 0.098657 11.00000 0.03554 0.02001 = 0.03845 0.00303 -0.00064 -0.00121 AFIX 23 H46A 2 1.050319 0.494545 0.100392 11.00000 -1.20000 H46B 2 0.917397 0.493211 0.126403 11.00000 -1.20000 AFIX 0 C66 1 0.985693 0.255203 0.118111 11.00000 0.03261 0.02087 = 0.04124 0.00363 0.00209 0.00017 AFIX 23 H66A 2 1.082644 0.245724 0.115840 11.00000 -1.20000 H66B 2 0.964922 0.246184 0.148055 11.00000 -1.20000 AFIX 0 C85 1 0.969810 0.049832 0.118156 11.00000 0.02892 0.01487 = 0.03916 0.00083 0.00447 0.00006 AFIX 13 H85 2 0.871194 0.059539 0.119148 11.00000 -1.20000 AFIX 0 C26 1 0.938200 0.747841 0.094940 11.00000 0.03093 0.01668 = 0.04371 -0.00041 -0.00186 -0.00422 AFIX 23 H26A 2 1.036717 0.737599 0.098258 11.00000 -1.20000 H26B 2 0.894860 0.734431 0.119613 11.00000 -1.20000 AFIX 0 C5 1 0.449350 0.920850 0.101720 11.00000 0.03017 0.01541 = 0.04672 -0.00217 0.00351 -0.00056 AFIX 13 H5 2 0.349822 0.930432 0.101052 11.00000 -1.20000 AFIX 0 C122 1 0.498321 0.496871 0.067444 11.00000 0.02938 0.01462 = 0.06690 0.00393 0.00744 -0.00153 C106 1 0.445892 0.626072 0.090259 11.00000 0.03399 0.01933 = 0.04380 0.00231 -0.00143 -0.00345 AFIX 23 H10G 2 0.545283 0.616988 0.092442 11.00000 -1.20000 H10H 2 0.410100 0.614805 0.117308 11.00000 -1.20000 AFIX 0 C246 1 0.551184 0.748855 0.412656 11.00000 0.03435 0.01636 = 0.03823 0.00016 0.00010 0.00063 AFIX 23 H24F 2 0.452454 0.739539 0.411889 11.00000 -1.20000 H24G 2 0.586377 0.734755 0.386754 11.00000 -1.20000 AFIX 0 C245 1 0.556556 0.799764 0.407620 11.00000 0.02970 0.01514 = 0.03979 0.00234 0.00150 0.00110 AFIX 13 H245 2 0.656011 0.808772 0.407018 11.00000 -1.20000 AFIX 0 C225 1 0.557555 0.047290 0.379257 11.00000 0.02339 0.01579 = 0.05571 0.00040 0.00225 0.00008 AFIX 13 H225 2 0.656670 0.057733 0.386783 11.00000 -1.20000 AFIX 0 C186 1 0.054486 0.626530 0.406172 11.00000 0.03457 0.01698 = 0.04065 -0.00188 -0.00092 -0.00041 AFIX 23 H18D 2 -0.044574 0.617000 0.403676 11.00000 -1.20000 H18E 2 0.092967 0.614276 0.380006 11.00000 -1.20000 AFIX 0 C206 1 0.026622 0.381589 0.392460 11.00000 0.03381 0.01746 = 0.04566 -0.00303 0.00402 0.00050 AFIX 23 H20D 2 -0.071477 0.372313 0.393144 11.00000 -1.20000 H20E 2 0.051931 0.372620 0.363059 11.00000 -1.20000 AFIX 0 C305 1 0.020809 0.179656 0.380613 11.00000 0.02889 0.01630 = 0.03944 0.00018 0.00171 0.00047 AFIX 13 H305 2 0.118733 0.189304 0.378409 11.00000 -1.20000 AFIX 0 C65 1 0.975498 0.306325 0.113828 11.00000 0.03066 0.01748 = 0.04397 0.00037 0.00204 0.00170 AFIX 13 H65 2 0.876739 0.315398 0.115545 11.00000 -1.20000 AFIX 0 C205 1 0.037421 0.432616 0.397125 11.00000 0.03331 0.01537 = 0.04501 -0.00068 0.00684 -0.00075 AFIX 13 H205 2 0.137348 0.441526 0.397325 11.00000 -1.20000 AFIX 0 C242 1 0.506325 0.874591 0.441700 11.00000 0.02664 0.01619 = 0.05101 0.00206 0.00532 0.00249 C6 1 0.451496 0.870249 0.093271 11.00000 0.03217 0.01718 = 0.04291 -0.00081 0.00148 -0.00149 AFIX 23 H6A 2 0.549820 0.860402 0.094274 11.00000 -1.20000 H6B 2 0.412715 0.854649 0.117695 11.00000 -1.20000 AFIX 0 C285 1 0.554630 0.303671 0.371491 11.00000 0.02657 0.01734 = 0.04267 -0.00043 0.00535 0.00031 AFIX 13 H285 2 0.654378 0.312626 0.381090 11.00000 -1.20000 AFIX 0 C44 1 1.000427 0.572098 0.054913 11.00000 0.03399 0.01742 = 0.05488 -0.00026 0.01330 -0.00055 AFIX 23 H44A 2 1.099402 0.562590 0.056973 11.00000 -1.20000 H44B 2 0.947741 0.558464 0.027532 11.00000 -1.20000 AFIX 0 C126 1 0.447585 0.379637 0.120839 11.00000 0.03194 0.01863 = 0.04486 0.00123 0.00150 -0.00184 AFIX 23 H12D 2 0.547624 0.371102 0.127324 11.00000 -1.20000 H12E 2 0.402276 0.370548 0.146837 11.00000 -1.20000 AFIX 0 C204 1 -0.008495 0.448163 0.441137 11.00000 0.03083 0.01600 = 0.04870 -0.00138 0.00889 0.00082 AFIX 23 H20F 2 -0.105604 0.438011 0.442114 11.00000 -1.20000 H20G 2 0.052803 0.434273 0.466707 11.00000 -1.20000 AFIX 0 C84 1 1.019780 0.071885 0.077299 11.00000 0.03046 0.01735 = 0.04209 -0.00085 0.00869 -0.00127 AFIX 23 H84A 2 1.116716 0.062076 0.075474 11.00000 -1.20000 H84B 2 0.959354 0.061895 0.049620 11.00000 -1.20000 AFIX 0 C125 1 0.436511 0.430759 0.115245 11.00000 0.03114 0.01705 = 0.05132 -0.00027 0.00160 -0.00254 AFIX 13 H125 2 0.335248 0.439004 0.108202 11.00000 -1.20000 AFIX 0 C104 1 0.492505 0.696851 0.048475 11.00000 0.03215 0.01707 = 0.05048 -0.00248 0.00951 -0.00148 AFIX 23 H10I 2 0.590357 0.686885 0.048605 11.00000 -1.20000 H10J 2 0.435634 0.685336 0.020770 11.00000 -1.20000 AFIX 0 C229 1 0.593102 0.038741 0.295625 11.00000 0.08218 0.02912 = 0.04408 -0.00165 -0.00877 0.01222 AFIX 13 H229 2 0.586856 0.005332 0.296984 11.00000 -1.20000 AFIX 0 C64 1 1.012494 0.321807 0.068672 11.00000 0.03130 0.01789 = 0.04855 0.00213 0.00673 -0.00204 AFIX 23 H64A 2 1.107900 0.311361 0.065573 11.00000 -1.20000 H64B 2 0.946138 0.308335 0.044077 11.00000 -1.20000 AFIX 0 C68 1 1.071008 0.327821 0.153315 11.00000 0.03709 0.02805 = 0.05063 -0.00196 -0.00051 -0.00315 AFIX 23 H68A 2 1.153589 0.308233 0.161523 11.00000 -1.20000 H68B 2 1.105150 0.356814 0.143192 11.00000 -1.20000 AFIX 0 C308 1 -0.076354 0.198007 0.339953 11.00000 0.03551 0.03096 = 0.04507 0.00218 0.00006 0.00443 AFIX 23 H30I 2 -0.156494 0.177242 0.332737 11.00000 -1.20000 H30J 2 -0.114045 0.227196 0.348222 11.00000 -1.20000 AFIX 0 C266 1 0.550994 0.505440 0.396031 11.00000 0.03397 0.01888 = 0.05369 -0.00419 0.00008 -0.00030 AFIX 23 H26F 2 0.450899 0.496794 0.391259 11.00000 -1.20000 H26G 2 0.591591 0.496219 0.369137 11.00000 -1.20000 AFIX 0 C264 1 0.500733 0.572523 0.442340 11.00000 0.03531 0.01532 = 0.06261 0.00070 0.01346 0.00087 AFIX 23 H26H 2 0.401691 0.562936 0.439677 11.00000 -1.20000 H26I 2 0.552638 0.558281 0.469514 11.00000 -1.20000 AFIX 0 C244 1 0.504422 0.823634 0.447088 11.00000 0.03001 0.01627 = 0.05422 0.00170 0.01082 0.00156 AFIX 23 H24H 2 0.407744 0.813707 0.449133 11.00000 -1.20000 H24I 2 0.564577 0.815164 0.475368 11.00000 -1.20000 AFIX 0 C151 1 0.237136 0.193065 0.198724 11.00000 0.04790 0.05240 = 0.04190 0.00219 0.01287 0.00353 AFIX 137 H15A 2 0.175856 0.185578 0.220826 11.00000 -1.50000 H15B 2 0.197473 0.180838 0.169385 11.00000 -1.50000 H15C 2 0.245058 0.225704 0.196535 11.00000 -1.50000 AFIX 0 C88 1 1.060138 0.064556 0.161938 11.00000 0.04205 0.02488 = 0.04289 -0.00066 0.00193 -0.00033 AFIX 23 H88A 2 1.140762 0.043841 0.168191 11.00000 -1.20000 H88B 2 1.097887 0.094778 0.157366 11.00000 -1.20000 AFIX 0 C304 1 -0.019786 0.198287 0.424440 11.00000 0.02862 0.01615 = 0.05251 -0.00160 0.00919 0.00076 AFIX 23 H30K 2 -0.115464 0.188141 0.427579 11.00000 -1.20000 H30L 2 0.045397 0.186451 0.450250 11.00000 -1.20000 AFIX 0 C148 1 0.485034 0.186545 0.181863 11.00000 0.03456 0.02144 = 0.04290 -0.00164 -0.00516 -0.00128 AFIX 23 H14F 2 0.577019 0.172939 0.193186 11.00000 -1.20000 H14G 2 0.496933 0.219482 0.183544 11.00000 -1.20000 AFIX 0 C289 1 0.607404 0.311875 0.289880 11.00000 0.05009 0.04325 = 0.04224 0.00996 0.00183 -0.00558 AFIX 13 H289 2 0.623747 0.278783 0.289944 11.00000 -1.20000 AFIX 0 C184 1 -0.002091 0.697908 0.444062 11.00000 0.03330 0.01591 = 0.05706 0.00057 0.01582 0.00035 AFIX 23 H18F 2 -0.101040 0.688351 0.441934 11.00000 -1.20000 H18G 2 0.049055 0.686099 0.472580 11.00000 -1.20000 AFIX 0 C208 1 -0.051509 0.454584 0.356631 11.00000 0.05642 0.02479 = 0.04848 0.00165 0.00077 0.00106 AFIX 23 H20H 2 -0.142429 0.438715 0.350777 11.00000 -1.20000 H20I 2 -0.070977 0.485901 0.364623 11.00000 -1.20000 AFIX 0 C24 1 1.008631 0.821267 0.063403 11.00000 0.03403 0.01791 = 0.06161 -0.00464 0.01728 -0.00236 AFIX 23 H24A 2 1.108019 0.811831 0.067751 11.00000 -1.20000 H24B 2 0.964834 0.810691 0.033434 11.00000 -1.20000 AFIX 0 C144 1 0.541920 0.196426 0.103541 11.00000 0.03136 0.01688 = 0.05556 0.00071 0.01229 -0.00097 AFIX 23 H14H 2 0.524479 0.183282 0.073047 11.00000 -1.20000 H14I 2 0.640141 0.189644 0.116312 11.00000 -1.20000 AFIX 0 C4 1 0.511458 0.947128 0.065517 11.00000 0.02946 0.01851 = 0.05859 -0.00540 0.01459 -0.00214 AFIX 23 H4A 2 0.609085 0.937181 0.065137 11.00000 -1.20000 H4B 2 0.457029 0.940371 0.035769 11.00000 -1.20000 AFIX 0 C150 1 0.437412 0.186202 0.261477 11.00000 0.07087 0.04713 = 0.04108 -0.00214 -0.00439 -0.00059 AFIX 137 H15D 2 0.445843 0.218888 0.263558 11.00000 -1.50000 H15E 2 0.529593 0.172529 0.270455 11.00000 -1.50000 H15F 2 0.372713 0.175707 0.281411 11.00000 -1.50000 AFIX 0 C169 1 0.077082 0.927011 0.304494 11.00000 0.06487 0.04037 = 0.04086 -0.00650 0.00187 -0.00590 AFIX 13 H169 2 0.084472 0.893660 0.302615 11.00000 -1.20000 AFIX 0 C168 1 -0.005172 0.938127 0.342739 11.00000 0.04407 0.02276 = 0.05002 0.00136 -0.00062 0.00105 AFIX 23 H16F 2 -0.021120 0.970901 0.342630 11.00000 -1.20000 H16G 2 -0.098085 0.923575 0.336125 11.00000 -1.20000 AFIX 0 C124 1 0.511152 0.446516 0.076370 11.00000 0.03663 0.01889 = 0.07775 0.00763 0.01930 0.00029 AFIX 23 H12F 2 0.611607 0.438586 0.083248 11.00000 -1.20000 H12G 2 0.471415 0.430247 0.048756 11.00000 -1.20000 AFIX 0 C9 1 0.471715 0.909980 0.187830 11.00000 0.08680 0.04493 = 0.04018 -0.00698 -0.00861 0.00421 AFIX 13 H9 2 0.480211 0.876752 0.184888 11.00000 -1.20000 AFIX 0 C164 1 -0.013594 0.947526 0.425180 11.00000 0.03222 0.01578 = 0.05474 0.00220 0.01408 0.00205 AFIX 23 H16H 2 -0.113052 0.938160 0.420711 11.00000 -1.20000 H16I 2 0.029437 0.937283 0.455352 11.00000 -1.20000 AFIX 0 C228 1 0.507008 0.058024 0.329842 11.00000 0.03586 0.02421 = 0.06058 0.00278 -0.01297 0.00118 AFIX 23 H22F 2 0.409685 0.046994 0.322218 11.00000 -1.20000 H22G 2 0.504363 0.091015 0.326360 11.00000 -1.20000 AFIX 0 C268 1 0.487225 0.578448 0.358408 11.00000 0.05552 0.02534 = 0.06141 0.00360 -0.01172 0.00057 AFIX 23 H26J 2 0.478533 0.610884 0.364320 11.00000 -1.20000 H26K 2 0.391219 0.566033 0.352203 11.00000 -1.20000 AFIX 0 C288 1 0.508309 0.321210 0.323899 11.00000 0.03732 0.02633 = 0.05221 0.00758 -0.00241 0.00283 AFIX 23 H28H 2 0.416037 0.307887 0.312410 11.00000 -1.20000 H28I 2 0.495048 0.354031 0.325567 11.00000 -1.20000 AFIX 0 C108 1 0.518388 0.696002 0.133006 11.00000 0.05667 0.03149 = 0.04550 -0.00172 -0.00984 -0.00782 AFIX 23 H10K 2 0.615334 0.684353 0.136033 11.00000 -1.20000 H10L 2 0.523628 0.728975 0.130030 11.00000 -1.20000 AFIX 0 C290 1 0.542562 0.324598 0.242789 11.00000 0.08405 0.07120 = 0.05142 0.01911 -0.00647 0.00083 AFIX 137 H29A 2 0.458475 0.306475 0.233729 11.00000 -1.50000 H29B 2 0.610072 0.319159 0.222099 11.00000 -1.50000 H29C 2 0.517099 0.356408 0.242007 11.00000 -1.50000 AFIX 0 C284 1 0.466371 0.323511 0.404647 11.00000 0.03517 0.01748 = 0.06942 -0.00409 0.02158 -0.00020 AFIX 23 H28J 2 0.366551 0.317282 0.393509 11.00000 -1.20000 H28K 2 0.490434 0.307838 0.433734 11.00000 -1.20000 AFIX 0 C8 1 0.529391 0.931207 0.148128 11.00000 0.05153 0.02556 = 0.05280 -0.00711 -0.01153 0.00193 AFIX 23 H8A 2 0.531144 0.964122 0.152276 11.00000 -1.20000 H8B 2 0.627448 0.921165 0.148927 11.00000 -1.20000 AFIX 0 C310 1 0.098662 0.242734 0.304491 11.00000 0.06711 0.06493 = 0.05710 0.01601 0.02272 -0.00552 AFIX 137 H31D 2 0.051875 0.270586 0.311046 11.00000 -1.50000 H31E 2 0.139952 0.246427 0.276899 11.00000 -1.50000 H31F 2 0.172596 0.235653 0.329454 11.00000 -1.50000 AFIX 0 C28 1 1.002640 0.813149 0.145931 11.00000 0.04938 0.02491 = 0.05309 -0.00685 -0.01385 -0.00127 AFIX 23 H28A 2 1.014289 0.846109 0.145914 11.00000 -1.20000 H28B 2 1.097503 0.799835 0.151820 11.00000 -1.20000 AFIX 0 C29 1 0.924779 0.800656 0.185268 11.00000 0.09445 0.03486 = 0.04054 0.00018 -0.00839 -0.00019 AFIX 13 H29 2 0.920693 0.767226 0.186965 11.00000 -1.20000 AFIX 0 C188 1 -0.014602 0.694839 0.360191 11.00000 0.05770 0.02461 = 0.05286 0.00518 -0.01514 -0.00133 AFIX 23 H18H 2 -0.020930 0.727881 0.362036 11.00000 -1.20000 H18I 2 -0.111448 0.683007 0.356083 11.00000 -1.20000 AFIX 0 C248 1 0.469628 0.813522 0.363140 11.00000 0.05246 0.02930 = 0.04885 0.00951 -0.00914 0.00004 AFIX 23 H24J 2 0.372425 0.803011 0.363232 11.00000 -1.20000 H24K 2 0.466920 0.846666 0.361881 11.00000 -1.20000 AFIX 0 C48 1 1.016428 0.575702 0.139251 11.00000 0.05888 0.02616 = 0.04873 -0.00277 -0.01116 0.00208 AFIX 23 H48A 2 1.114354 0.564806 0.143914 11.00000 -1.20000 H48B 2 1.019435 0.608545 0.134855 11.00000 -1.20000 AFIX 0 C311 1 -0.119722 0.214822 0.257750 11.00000 0.07251 0.07944 = 0.04186 0.00666 0.00023 0.01687 AFIX 137 H31G 2 -0.189883 0.190857 0.254043 11.00000 -1.50000 H31H 2 -0.075004 0.216875 0.230669 11.00000 -1.50000 H31I 2 -0.165301 0.243376 0.262616 11.00000 -1.50000 AFIX 0 C128 1 0.497720 0.453069 0.159442 11.00000 0.05253 0.02546 = 0.07159 -0.01157 -0.01371 0.00031 AFIX 23 H12H 2 0.590145 0.439379 0.169991 11.00000 -1.20000 H12I 2 0.513792 0.485130 0.153470 11.00000 -1.20000 AFIX 0 C70 1 1.113474 0.349202 0.234723 11.00000 0.08699 0.07356 = 0.05141 -0.01179 -0.00043 -0.01796 AFIX 137 H70A 2 1.186526 0.326170 0.239461 11.00000 -1.50000 H70B 2 1.068658 0.351882 0.261735 11.00000 -1.50000 H70C 2 1.155482 0.377995 0.228510 11.00000 -1.50000 AFIX 0 C309 1 -0.008519 0.204423 0.298340 11.00000 0.05226 0.04461 = 0.04690 0.00103 0.00828 0.00871 AFIX 13 H309 2 0.040756 0.176097 0.292281 11.00000 -1.20000 AFIX 0 C224 1 0.469395 0.072281 0.409472 11.00000 0.03357 0.01719 = 0.07988 0.00405 0.02366 0.00295 AFIX 23 H22H 2 0.370138 0.063526 0.400885 11.00000 -1.20000 H22I 2 0.498850 0.062516 0.440862 11.00000 -1.20000 AFIX 0 C231 1 0.746389 0.051533 0.306192 11.00000 0.06737 0.09274 = 0.04787 0.00459 0.01290 0.03430 AFIX 137 H23A 2 0.796565 0.040231 0.282503 11.00000 -1.50000 H23B 2 0.786804 0.038401 0.335041 11.00000 -1.50000 H23C 2 0.754898 0.084235 0.307862 11.00000 -1.50000 AFIX 0 C71 1 0.891984 0.373177 0.186670 11.00000 0.07415 0.08608 = 0.06709 -0.01760 0.02481 0.01153 AFIX 137 H71A 2 0.935399 0.400997 0.178276 11.00000 -1.50000 H71B 2 0.850883 0.378090 0.214122 11.00000 -1.50000 H71C 2 0.818483 0.364023 0.162356 11.00000 -1.50000 AFIX 0 C129 1 0.409784 0.450039 0.197052 11.00000 0.07665 0.05335 = 0.04898 -0.01550 -0.01468 0.02182 AFIX 13 H129 2 0.387206 0.417670 0.200728 11.00000 -1.20000 AFIX 0 C91 1 0.879538 0.104057 0.199187 11.00000 0.10203 0.07878 = 0.05745 -0.00575 0.02885 0.03144 AFIX 137 H91A 2 0.838485 0.106354 0.226961 11.00000 -1.50000 H91B 2 0.805383 0.098111 0.173953 11.00000 -1.50000 H91C 2 0.926588 0.132250 0.193950 11.00000 -1.50000 AFIX 0 C291 1 0.749813 0.334107 0.303135 11.00000 0.05892 0.08805 = 0.05779 0.00252 0.01547 -0.02595 AFIX 137 H29D 2 0.808125 0.328828 0.279656 11.00000 -1.50000 H29E 2 0.795764 0.321361 0.331528 11.00000 -1.50000 H29F 2 0.737030 0.366413 0.306736 11.00000 -1.50000 AFIX 0 C69 1 1.004059 0.336051 0.194944 11.00000 0.06547 0.04725 = 0.05194 -0.00303 0.00860 -0.01669 AFIX 13 H69 2 0.957650 0.307730 0.202658 11.00000 -1.20000 AFIX 0 C230 1 0.532661 0.053259 0.248336 11.00000 0.11387 0.04803 = 0.05314 0.00254 -0.02114 0.00771 AFIX 137 H23D 2 0.535336 0.086014 0.246284 11.00000 -1.50000 H23E 2 0.435514 0.042937 0.241364 11.00000 -1.50000 H23F 2 0.588168 0.040185 0.226874 11.00000 -1.50000 AFIX 0 C89 1 0.985202 0.066006 0.203368 11.00000 0.06367 0.04439 = 0.03918 0.00358 0.00645 -0.00023 AFIX 13 H89 2 0.934432 0.037050 0.205447 11.00000 -1.20000 AFIX 0 C249 1 0.518232 0.796630 0.320638 11.00000 0.11510 0.06540 = 0.04023 0.00853 -0.00258 0.01387 AFIX 13 H249 2 0.515774 0.763141 0.321399 11.00000 -1.20000 AFIX 0 C171 1 -0.000784 0.943760 0.260087 11.00000 0.09884 0.05900 = 0.04868 0.00365 -0.00117 -0.00158 AFIX 137 H17A 2 -0.095851 0.931388 0.255409 11.00000 -1.50000 H17B 2 0.048797 0.934146 0.235603 11.00000 -1.50000 H17C 2 -0.005548 0.976557 0.260590 11.00000 -1.50000 AFIX 0 C269 1 0.555779 0.573045 0.315997 11.00000 0.10327 0.04798 = 0.04425 -0.00028 -0.01372 -0.00699 AFIX 13 H269 2 0.563998 0.540191 0.310395 11.00000 -1.20000 AFIX 0 C10 1 0.561861 0.923575 0.231539 11.00000 0.15624 0.05963 = 0.04899 -0.00589 -0.02599 -0.00137 AFIX 137 H10A 2 0.560189 0.956249 0.234682 11.00000 -1.50000 H10B 2 0.658385 0.913571 0.231237 11.00000 -1.50000 H10C 2 0.525064 0.909661 0.256848 11.00000 -1.50000 AFIX 0 C90 1 1.090525 0.072033 0.245895 11.00000 0.09609 0.07322 = 0.04354 -0.00397 0.00176 -0.02380 AFIX 137 H90A 2 1.142015 0.100102 0.244013 11.00000 -1.50000 H90B 2 1.156407 0.046852 0.249034 11.00000 -1.50000 H90C 2 1.040906 0.073022 0.271992 11.00000 -1.50000 AFIX 0 C31 1 0.776266 0.818183 0.178516 11.00000 0.10047 0.12357 = 0.05685 0.00631 0.03230 0.02283 AFIX 137 H31A 2 0.733283 0.811993 0.205367 11.00000 -1.50000 H31B 2 0.722188 0.803333 0.152531 11.00000 -1.50000 H31C 2 0.777039 0.850587 0.173272 11.00000 -1.50000 AFIX 0 C189 1 0.050514 0.683074 0.318205 11.00000 0.13080 0.04238 = 0.03854 0.00150 -0.00804 0.00414 AFIX 13 H189 2 0.053208 0.649659 0.315983 11.00000 -1.20000 AFIX 0 C109 1 0.460675 0.685582 0.176376 11.00000 0.11501 0.06092 = 0.04143 0.00107 -0.00360 -0.01488 AFIX 13 H109 2 0.462098 0.652263 0.179952 11.00000 -1.20000 AFIX 0 C170 1 0.225306 0.946061 0.313541 11.00000 0.07166 0.14568 = 0.05318 -0.01807 0.02376 -0.03357 AFIX 137 H17D 2 0.220830 0.978504 0.318166 11.00000 -1.50000 H17E 2 0.273654 0.939925 0.287798 11.00000 -1.50000 H17F 2 0.276596 0.931984 0.340468 11.00000 -1.50000 AFIX 0 C49 1 0.953921 0.566650 0.181995 11.00000 0.09968 0.06476 = 0.03899 -0.00769 -0.00335 0.00969 AFIX 13 H49 2 0.954288 0.533473 0.186686 11.00000 -1.20000 AFIX 0 C11 1 0.319164 0.920322 0.188401 11.00000 0.11317 0.11571 = 0.05719 -0.00023 0.02858 0.01865 AFIX 137 H11A 2 0.289601 0.907271 0.215337 11.00000 -1.50000 H11B 2 0.262983 0.907547 0.161622 11.00000 -1.50000 H11C 2 0.305742 0.952868 0.188615 11.00000 -1.50000 AFIX 0 C209 1 0.011670 0.455077 0.314031 11.00000 0.09010 0.08482 = 0.04707 0.00640 0.00892 0.00075 AFIX 13 H209 2 0.035130 0.423458 0.307049 11.00000 -1.20000 AFIX 0 C211 1 -0.090369 0.472526 0.275069 11.00000 0.14532 0.08068 = 0.05049 0.00993 -0.00793 -0.00309 AFIX 137 H21A 2 -0.116702 0.503357 0.281288 11.00000 -1.50000 H21B 2 -0.174215 0.453589 0.270852 11.00000 -1.50000 H21C 2 -0.046471 0.471966 0.247759 11.00000 -1.50000 AFIX 0 C131 1 0.271788 0.474812 0.186153 11.00000 0.12590 0.17744 = 0.05781 0.00156 0.00848 0.10029 AFIX 137 H13A 2 0.219789 0.472592 0.211638 11.00000 -1.50000 H13B 2 0.216478 0.461447 0.159527 11.00000 -1.50000 H13C 2 0.289922 0.506405 0.180250 11.00000 -1.50000 AFIX 0 C130 1 0.490992 0.465891 0.241374 11.00000 0.14532 0.09293 = 0.07431 -0.03795 -0.03614 0.01325 AFIX 137 H13D 2 0.578555 0.448931 0.247927 11.00000 -1.50000 H13E 2 0.434559 0.461088 0.265440 11.00000 -1.50000 H13F 2 0.512219 0.497872 0.239331 11.00000 -1.50000 AFIX 0 C271 1 0.700754 0.592375 0.321328 11.00000 0.11974 0.18402 = 0.05932 -0.00395 0.02839 -0.04599 AFIX 137 H27D 2 0.736960 0.590531 0.292666 11.00000 -1.50000 H27E 2 0.762068 0.575418 0.344206 11.00000 -1.50000 H27F 2 0.697923 0.623802 0.330592 11.00000 -1.50000 AFIX 0 C30 1 1.006760 0.817649 0.228954 11.00000 0.16997 0.06857 = 0.05055 -0.00541 -0.02897 -0.02042 AFIX 137 H30A 2 1.013507 0.850389 0.227896 11.00000 -1.50000 H30B 2 1.101022 0.804666 0.233107 11.00000 -1.50000 H30C 2 0.958652 0.808859 0.254049 11.00000 -1.50000 AFIX 0 C250 1 0.415133 0.811973 0.279771 11.00000 0.16358 0.09565 = 0.05185 0.02083 -0.02888 -0.00034 AFIX 137 H25A 2 0.407887 0.844728 0.279875 11.00000 -1.50000 H25B 2 0.322837 0.798827 0.281109 11.00000 -1.50000 H25C 2 0.448797 0.802167 0.252218 11.00000 -1.50000 AFIX 0 C190 1 0.198220 0.699787 0.321090 11.00000 0.13271 0.16206 = 0.06740 0.00846 0.04833 -0.01772 AFIX 137 H19A 2 0.233074 0.693619 0.292767 11.00000 -1.50000 H19B 2 0.257608 0.684503 0.345704 11.00000 -1.50000 H19C 2 0.200402 0.732149 0.326682 11.00000 -1.50000 AFIX 0 C270 1 0.460801 0.592811 0.275821 11.00000 0.16442 0.08019 = 0.06537 0.01518 -0.03150 0.00971 AFIX 137 H27G 2 0.451256 0.625154 0.280124 11.00000 -1.50000 H27H 2 0.368343 0.578654 0.273074 11.00000 -1.50000 H27I 2 0.501749 0.587330 0.248438 11.00000 -1.50000 AFIX 0 C111 1 0.312612 0.700368 0.175430 11.00000 0.12183 0.21215 = 0.06448 -0.01977 0.04515 0.00189 AFIX 137 H11D 2 0.281395 0.692747 0.204001 11.00000 -1.50000 H11E 2 0.252790 0.685205 0.150831 11.00000 -1.50000 H11F 2 0.306425 0.732860 0.170838 11.00000 -1.50000 AFIX 0 C50 1 1.045847 0.587400 0.222149 11.00000 0.16100 0.07623 = 0.05228 -0.01876 -0.02275 0.00770 AFIX 137 H50A 2 1.048133 0.620003 0.218423 11.00000 -1.50000 H50B 2 1.141067 0.575398 0.224242 11.00000 -1.50000 H50C 2 1.007542 0.580163 0.249643 11.00000 -1.50000 AFIX 0 C51 1 0.804535 0.582286 0.178193 11.00000 0.12253 0.24653 = 0.05680 -0.01674 0.03302 0.05605 AFIX 137 H51A 2 0.768957 0.576316 0.206435 11.00000 -1.50000 H51B 2 0.747215 0.566198 0.153688 11.00000 -1.50000 H51C 2 0.800101 0.614531 0.171978 11.00000 -1.50000 AFIX 0 C251 1 0.664790 0.810370 0.316774 11.00000 0.12320 0.17862 = 0.06253 0.03153 0.04311 0.02345 AFIX 137 H25D 2 0.673599 0.842960 0.320071 11.00000 -1.50000 H25E 2 0.687010 0.801469 0.287321 11.00000 -1.50000 H25F 2 0.729870 0.795692 0.340398 11.00000 -1.50000 AFIX 0 C110 1 0.557992 0.704900 0.216308 11.00000 0.17544 0.08759 = 0.04968 -0.00599 -0.02542 -0.02575 AFIX 137 H11G 2 0.652619 0.692922 0.216588 11.00000 -1.50000 H11H 2 0.523703 0.696563 0.244205 11.00000 -1.50000 H11I 2 0.560178 0.737625 0.213788 11.00000 -1.50000 AFIX 0 C191 1 -0.044278 0.700312 0.276934 11.00000 0.23238 0.06590 = 0.05157 0.01050 -0.03673 0.00388 AFIX 137 H19D 2 -0.057889 0.732666 0.279817 11.00000 -1.50000 H19E 2 -0.135094 0.685105 0.274260 11.00000 -1.50000 H19F 2 -0.000969 0.694279 0.250114 11.00000 -1.50000 AFIX 0 C210 1 0.144753 0.481803 0.318836 11.00000 0.13402 0.51489 = 0.07595 0.09171 0.00400 -0.16630 AFIX 137 H21D 2 0.138467 0.506833 0.339501 11.00000 -1.50000 H21E 2 0.158824 0.493476 0.289427 11.00000 -1.50000 H21F 2 0.223854 0.462549 0.330715 11.00000 -1.50000 AFIX 0 HKLF 4 REM PG_HYD_FORM_II_a.res in P2(1) REM R1 = 0.0482 for 28820 Fo > 4sig(Fo) and 0.0641 for all 35695 data REM 1834 parameters refined using 1 restraints END WGHT 0.0511 2.5076 REM Highest difference peak 0.364, deepest hole -0.207, 1-sigma level 0.035 Q1 1 1.0376 0.3672 0.1790 11.00000 0.05 0.36 Q2 1 0.1241 0.5004 0.3241 11.00000 0.05 0.35 Q3 1 -0.0247 0.1845 0.3220 11.00000 0.05 0.28 Q4 1 -0.0451 0.2383 0.3092 11.00000 0.05 0.27 Q5 1 0.0637 0.6531 0.4089 11.00000 0.05 0.23 ; _shelx_res_checksum 71486 _shelx_hkl_file ; 1 0 0 63.19 3.20 1 0 0 74.09 3.10 -1 0 0 69.79 3.30 -3 0 0 0.50 0.50 4 0 0 4755.12 198.68 -4 0 0 4462.95 198.38 -4 0 0 4739.43 199.08 -5 0 0 22.80 2.40 -5 0 0 22.30 1.50 5 0 0 22.10 1.90 -6 0 0 110.19 5.90 6 0 0 126.39 6.70 -6 0 0 134.59 7.00 -6 0 0 119.99 5.90 -6 0 0 116.79 6.50 -6 0 0 135.79 7.30 -7 0 0 2.20 1.30 -7 0 0 4.00 1.40 -7 0 0 2.40 1.10 -7 0 0 2.80 2.10 -7 0 0 4.50 0.90 -8 0 0 2999.10 131.79 -8 0 0 2924.41 131.09 -8 0 0 3227.98 132.49 -9 0 0 151.28 8.70 -9 0 0 155.78 9.10 10 0 0 96.49 5.80 -10 0 0 119.29 7.70 -10 0 0 105.39 7.90 -10 0 0 96.89 5.70 -11 0 0 52.49 3.90 -11 0 0 63.69 4.10 11 0 0 63.89 4.20 -12 0 0 65.39 3.40 -1 -1 0 1.50 0.30 1 -1 0 1.50 0.20 -1 1 0 2.10 0.30 1 1 0 1.40 0.30 1 1 0 2.00 0.30 -1 1 0 1.50 0.40 2 -1 0 37.70 2.00 -2 -1 0 32.80 1.80 -2 -1 0 41.70 2.20 -2 1 0 40.30 1.90 -3 -1 0 0.80 0.30 -3 -1 0 0.70 0.50 -3 1 0 1.00 0.30 -3 1 0 0.60 0.50 -4 -1 0 8.30 0.90 -4 -1 0 9.70 1.60 4 -1 0 10.20 1.20 4 1 0 10.10 1.20 4 1 0 10.10 1.10 -4 1 0 9.40 1.60 5 -1 0 0.00 0.60 -5 -1 0 0.30 0.80 -5 -1 0 0.50 0.40 -5 1 0 0.60 0.40 -5 1 0 1.40 0.80 5 1 0 0.10 0.50 -6 -1 0 2.80 1.20 -6 -1 0 2.40 0.80 -6 -1 0 0.80 0.90 6 -1 0 1.90 0.90 -6 -1 0 2.40 0.60 -6 -1 0 3.10 1.00 -6 1 0 2.10 1.10 -6 1 0 1.90 1.10 6 1 0 3.20 0.90 -6 1 0 2.40 0.80 -6 1 0 2.60 0.80 -6 1 0 2.60 0.60 -7 -1 0 0.00 1.10 -7 -1 0 1.30 1.00 -7 -1 0 0.90 1.10 -7 -1 0 -1.20 0.80 -7 1 0 -0.10 0.80 -7 1 0 0.30 0.60 -7 1 0 0.90 1.00 -7 1 0 1.10 1.20 -7 1 0 -0.10 1.10 -8 -1 0 2.40 1.60 -8 -1 0 3.10 1.20 -8 1 0 2.60 1.50 -9 -1 0 3.90 1.70 -9 -1 0 4.10 1.70 -9 1 0 3.20 1.60 -9 1 0 3.70 1.60 -10 -1 0 1.40 1.50 10 -1 0 0.00 1.20 -10 -1 0 -0.20 1.20 -10 1 0 1.80 2.40 -10 1 0 -1.30 1.20 -11 -1 0 2.20 1.30 -11 -1 0 0.20 1.00 11 -1 0 0.40 1.20 -11 1 0 1.50 1.00 -11 1 0 1.40 1.20 -12 1 0 4.30 0.90 0 -2 0 0.30 0.10 0 -2 0 0.30 0.10 0 2 0 0.40 0.10 0 2 0 0.30 0.10 1 -2 0 1.60 0.30 -1 -2 0 2.10 0.30 -1 2 0 2.10 0.30 -1 2 0 2.20 0.40 1 2 0 1.90 0.30 1 2 0 1.80 0.30 -1 2 0 1.50 0.30 -2 -2 0 7.10 0.60 2 -2 0 8.60 0.90 -2 -2 0 8.10 1.00 -2 2 0 8.50 0.70 -2 2 0 7.10 1.10 2 2 0 9.20 0.80 -2 2 0 8.90 0.80 -3 -2 0 2.80 0.70 3 -2 0 3.70 0.60 -3 -2 0 4.50 0.50 3 2 0 3.40 0.60 -3 2 0 4.10 0.60 3 2 0 4.50 0.70 -3 2 0 3.10 0.70 -4 -2 0 4.40 0.90 4 -2 0 4.60 0.90 -4 -2 0 3.50 0.50 4 2 0 4.30 0.70 -4 2 0 3.90 1.00 -4 2 0 4.80 0.80 4 2 0 5.60 0.90 -5 -2 0 5.40 0.80 -5 -2 0 3.60 1.00 5 -2 0 4.80 1.00 -5 2 0 5.70 0.90 5 2 0 3.80 0.80 -5 2 0 4.60 1.10 -6 -2 0 -0.60 1.10 -6 -2 0 1.80 1.00 -6 -2 0 0.00 0.50 6 -2 0 -1.20 0.60 -6 -2 0 1.40 0.70 -6 -2 0 0.50 0.80 -6 2 0 1.60 1.00 -6 2 0 0.20 0.50 6 2 0 0.70 0.60 -6 2 0 -1.20 0.80 -6 2 0 0.80 0.90 -6 2 0 1.30 0.80 -6 2 0 -0.10 0.50 -7 -2 0 2.30 1.10 -7 -2 0 1.30 1.10 -7 -2 0 -0.30 1.10 -7 -2 0 0.10 0.80 -7 -2 0 -0.10 1.10 -7 2 0 0.90 1.00 -7 2 0 -0.20 0.80 -7 2 0 1.00 1.00 -7 2 0 1.60 1.40 -7 2 0 1.20 0.60 -8 -2 0 13.80 2.20 -8 -2 0 17.80 2.60 -8 -2 0 21.90 2.70 -8 2 0 19.50 2.20 -8 2 0 18.90 2.80 -8 2 0 16.90 2.70 -9 -2 0 25.10 3.00 -9 -2 0 21.30 3.10 -9 -2 0 26.80 3.10 -9 2 0 24.60 3.10 -9 2 0 30.10 3.30 10 -2 0 -1.50 1.10 -10 -2 0 -0.70 1.10 -10 -2 0 -1.10 1.00 -10 2 0 0.70 1.40 11 -2 0 8.00 1.50 -11 -2 0 8.40 1.50 -11 2 0 15.00 2.20 -11 2 0 9.50 1.70 -12 2 0 2.00 0.70 0 -3 0 0.10 0.20 0 -3 0 0.00 0.10 0 3 0 0.00 0.20 0 3 0 0.00 0.10 -1 -3 0 13.70 0.80 1 -3 0 14.20 0.90 -1 -3 0 12.60 0.90 -1 3 0 13.10 0.90 -1 3 0 13.80 0.90 1 3 0 14.60 0.90 -2 -3 0 831.72 36.70 2 -3 0 908.71 36.70 -2 -3 0 786.12 36.40 -2 3 0 867.21 36.60 -2 3 0 821.42 36.60 2 3 0 869.21 36.60 -2 3 0 876.91 36.80 3 -3 0 239.28 10.40 -3 -3 0 214.48 10.10 -3 -3 0 226.28 10.50 -3 3 0 237.68 10.60 -3 3 0 235.18 10.30 3 3 0 233.58 10.40 -3 3 0 220.88 10.20 4 -3 0 265.87 11.90 -4 -3 0 253.97 12.10 -4 -3 0 247.48 11.50 -4 3 0 260.17 12.20 4 3 0 258.47 11.90 4 3 0 275.17 11.80 -4 3 0 255.77 11.60 -5 -3 0 109.19 6.10 5 -3 0 108.39 5.80 -5 -3 0 102.49 5.20 5 3 0 108.09 5.60 -5 3 0 117.59 6.30 -5 3 0 106.99 5.30 6 -3 0 12.30 1.80 -6 -3 0 14.50 1.90 -6 -3 0 10.40 1.50 -6 -3 0 9.70 1.30 -6 -3 0 12.60 2.20 -6 3 0 12.70 1.60 -6 3 0 13.50 1.30 -6 3 0 14.30 1.20 -6 3 0 12.30 2.10 6 3 0 14.10 1.60 -7 -3 0 10.20 2.00 -7 -3 0 10.00 1.90 -7 -3 0 11.20 1.80 -7 -3 0 7.70 1.50 -7 -3 0 8.00 1.70 -7 3 0 8.70 1.20 -7 3 0 9.60 1.90 -7 3 0 8.60 1.80 -7 3 0 9.90 1.70 -8 -3 0 3.00 1.40 -8 -3 0 4.00 1.40 -8 -3 0 2.30 1.40 -8 3 0 2.90 1.50 -8 3 0 0.40 1.80 -8 3 0 3.10 1.60 -8 3 0 4.30 1.30 -9 -3 0 294.87 14.00 -9 -3 0 238.68 12.80 9 -3 0 256.07 13.00 -9 -3 0 286.77 14.40 -9 3 0 293.77 14.20 -9 3 0 293.97 14.50 -10 -3 0 3.50 1.40 10 -3 0 5.40 1.30 -10 -3 0 3.20 1.50 -10 3 0 4.80 2.10 -10 3 0 4.10 1.60 -10 3 0 5.20 1.20 -11 -3 0 112.19 6.00 -11 -3 0 100.89 5.80 11 -3 0 108.59 5.70 -11 3 0 99.19 6.00 -11 3 0 112.79 6.10 -12 3 0 11.30 1.20 0 -4 0 0.00 0.20 0 -4 0 0.50 0.30 0 4 0 0.50 0.20 0 4 0 0.30 0.20 0 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0 0.70 0.90 -12 4 0 0.10 0.50 0 -5 0 0.20 0.40 0 5 0 1.00 0.40 0 5 0 0.80 0.40 -1 -5 0 137.19 6.00 1 -5 0 138.29 6.10 -1 -5 0 125.99 5.90 -1 5 0 123.09 6.00 -1 5 0 131.79 6.00 1 5 0 133.49 6.00 -2 -5 0 197.18 9.20 -2 -5 0 200.88 9.30 -2 -5 0 212.88 9.30 2 -5 0 221.58 9.50 -2 5 0 200.38 9.40 2 5 0 212.98 9.40 -2 5 0 214.38 9.40 -3 -5 0 134.29 6.30 3 -5 0 134.29 6.40 -3 -5 0 122.99 6.00 3 5 0 135.09 6.30 -3 5 0 133.09 6.30 -4 -5 0 187.98 9.00 4 -5 0 191.28 9.00 -4 -5 0 180.48 8.40 -4 5 0 199.58 9.20 4 5 0 175.28 8.90 -4 5 0 189.08 8.70 -5 -5 0 325.77 15.30 5 -5 0 331.57 15.30 -5 -5 0 314.47 14.50 -5 5 0 307.77 14.60 5 5 0 350.36 16.20 -5 5 0 332.27 14.70 -6 -5 0 41.80 3.40 6 -5 0 38.80 3.20 -6 -5 0 39.00 2.50 -6 -5 0 40.40 3.10 -6 5 0 40.90 3.20 -6 5 0 35.00 2.40 -6 5 0 38.90 3.60 6 5 0 37.90 2.80 -6 5 0 42.20 2.60 -6 5 0 42.90 3.40 -7 -5 0 12.60 2.20 -7 -5 0 11.20 2.00 -7 -5 0 12.20 1.90 7 -5 0 9.60 1.40 -7 -5 0 8.20 1.40 -7 5 0 10.90 1.30 -7 5 0 11.20 1.80 -7 5 0 10.70 2.00 -7 5 0 9.90 1.90 -7 5 0 11.90 2.10 8 -5 0 11.00 1.60 -8 -5 0 8.40 2.00 -8 -5 0 10.00 1.80 -8 5 0 8.70 2.10 -8 5 0 5.80 1.30 -8 5 0 7.70 1.60 -8 5 0 7.30 1.80 9 -5 0 244.38 12.30 -9 -5 0 263.67 13.40 -9 -5 0 260.47 14.20 -9 5 0 253.07 12.80 -10 -5 0 4.60 1.60 10 -5 0 5.00 1.30 -10 -5 0 5.30 1.40 -10 5 0 3.30 1.20 -10 5 0 4.70 1.70 -10 5 0 4.90 1.70 -11 -5 0 61.99 3.90 11 -5 0 71.99 4.00 -11 -5 0 69.89 4.10 -11 5 0 67.49 4.30 -11 5 0 60.49 4.20 -12 5 0 0.70 0.60 0 -6 0 17.70 1.30 0 -6 0 17.70 1.20 0 6 0 16.30 1.20 0 6 0 17.60 1.30 -1 -6 0 57.19 2.80 1 -6 0 57.29 2.90 1 -6 0 57.99 3.00 -1 -6 0 58.09 2.90 -1 6 0 55.69 2.90 1 6 0 54.99 2.90 -2 -6 0 26.10 1.70 2 -6 0 26.40 1.80 -2 -6 0 27.30 1.60 -2 6 0 28.40 1.70 -2 6 0 26.10 1.70 2 6 0 26.00 1.70 3 -6 0 24.70 1.90 -3 -6 0 21.00 1.40 -3 -6 0 22.90 1.80 -3 6 0 22.40 1.70 -3 6 0 23.70 1.60 3 6 0 23.20 1.70 -4 -6 0 4.00 0.90 4 -6 0 6.40 1.10 -4 -6 0 7.20 0.80 -4 6 0 5.70 1.00 -5 -6 0 40.60 3.00 -5 -6 0 34.40 2.20 5 -6 0 39.80 3.00 -5 6 0 41.20 2.50 -5 6 0 38.70 2.40 5 6 0 40.10 2.70 -6 -6 0 24.60 2.60 -6 -6 0 21.70 1.80 -6 -6 0 24.40 2.40 -6 -6 0 21.40 2.10 6 -6 0 23.50 2.50 6 -6 0 23.60 1.80 6 6 0 24.60 2.30 -6 6 0 24.70 1.90 -6 6 0 25.70 1.80 -6 6 0 19.60 2.20 -6 6 0 24.30 2.60 -6 6 0 23.70 2.50 7 -6 0 -0.20 0.90 -7 -6 0 0.50 1.10 -7 -6 0 0.60 0.90 -7 -6 0 1.70 1.00 -7 -6 0 0.60 1.10 -7 6 0 0.00 0.70 -7 6 0 1.30 1.40 -7 6 0 0.30 0.80 -7 6 0 0.40 0.90 -7 6 0 1.00 1.30 -8 -6 0 13.30 2.20 -8 -6 0 10.90 1.90 8 -6 0 11.20 2.20 -8 -6 0 8.40 1.70 -8 6 0 10.60 1.80 -8 6 0 10.90 1.50 -8 6 0 7.60 1.30 -8 6 0 10.20 2.20 -8 6 0 10.60 2.30 -9 -6 0 4.70 1.50 9 -6 0 2.80 1.20 -9 -6 0 3.30 1.20 -9 6 0 2.70 1.60 -9 6 0 3.60 1.30 -9 6 0 4.90 1.60 -10 -6 0 2.10 1.40 -10 -6 0 2.30 1.20 10 -6 0 1.90 1.20 -10 6 0 2.70 1.50 -10 6 0 1.10 1.10 -10 6 0 2.00 1.60 -11 -6 0 0.30 1.00 -11 -6 0 0.00 0.80 11 -6 0 -1.10 0.80 -11 6 0 1.00 1.10 -11 6 0 2.70 0.80 -11 6 0 1.00 1.10 -12 6 0 1.00 0.50 0 -7 0 -0.30 0.40 0 7 0 0.10 0.40 0 7 0 0.00 0.40 -1 -7 0 8.00 0.80 1 -7 0 7.50 1.00 1 -7 0 9.00 1.10 -1 -7 0 8.90 0.90 -1 7 0 8.80 1.00 -1 7 0 8.90 1.00 1 7 0 8.30 1.00 -2 -7 0 12.20 1.20 2 -7 0 14.80 1.40 -2 -7 0 14.10 1.20 -2 7 0 14.60 1.20 2 7 0 12.60 1.20 -2 7 0 13.80 1.20 3 -7 0 1.90 0.60 -3 -7 0 2.00 0.60 3 7 0 2.20 0.50 -3 7 0 2.00 0.60 -3 7 0 1.20 0.50 -4 -7 0 25.00 2.20 4 -7 0 25.90 2.20 -4 -7 0 24.80 1.60 -4 7 0 20.70 1.70 -4 7 0 25.80 1.90 5 -7 0 5.60 1.10 -5 -7 0 3.50 0.60 5 7 0 5.10 0.90 -5 7 0 4.80 0.80 -6 -7 0 3.40 1.20 -6 -7 0 4.20 1.00 -6 -7 0 5.00 1.20 -6 -7 0 4.00 1.10 6 -7 0 0.80 1.10 -6 7 0 2.80 0.80 -6 7 0 4.00 1.30 -6 7 0 4.30 0.90 -6 7 0 3.90 1.20 6 7 0 2.20 0.90 -6 7 0 2.60 1.20 -7 -7 0 0.20 0.90 7 -7 0 -0.20 0.70 -7 -7 0 -0.40 1.00 -7 -7 0 -0.10 0.90 -7 -7 0 -0.40 1.00 -7 7 0 -0.50 0.60 -7 7 0 0.30 0.70 -7 7 0 -2.30 0.90 -7 7 0 0.50 1.00 -7 7 0 -1.20 1.20 -8 -7 0 5.50 1.40 -8 -7 0 5.30 1.60 8 -7 0 5.70 1.30 -8 7 0 5.30 1.60 -8 7 0 4.20 1.40 -8 7 0 6.70 1.60 -8 7 0 2.90 0.90 9 -7 0 1.40 1.10 -9 -7 0 -2.50 1.10 -9 -7 0 -0.70 1.10 -9 7 0 0.60 1.40 -9 7 0 -0.40 1.30 -9 7 0 0.20 1.00 -10 -7 0 1.40 1.30 10 -7 0 -0.10 1.00 -10 -7 0 0.70 1.10 -10 7 0 1.60 1.40 -10 7 0 0.10 1.20 -11 -7 0 0.20 0.90 -11 -7 0 -0.40 0.80 -11 7 0 -0.30 1.20 -11 7 0 -0.40 0.80 -11 7 0 0.40 0.90 0 8 0 5405.56 228.08 0 8 0 5287.07 227.98 -1 -8 0 363.06 16.10 1 -8 0 394.26 16.20 1 -8 0 366.36 16.10 -1 -8 0 363.86 15.90 -1 8 0 347.97 16.10 1 8 0 345.07 16.00 1 8 0 362.36 16.20 -1 8 0 378.86 16.20 -2 -8 0 1065.19 45.10 2 -8 0 1078.69 45.40 -2 -8 0 1026.50 45.10 -2 8 0 1021.60 45.20 -2 8 0 1050.99 45.30 2 8 0 1041.30 45.30 -3 -8 0 62.49 3.20 -3 -8 0 58.09 3.30 3 -8 0 63.29 3.60 3 8 0 56.99 3.40 -3 8 0 59.49 3.40 -3 8 0 61.89 3.40 -4 -8 0 7710.93 334.67 4 -8 0 8040.40 334.87 -4 8 0 7729.43 334.37 -4 8 0 7884.21 334.57 -5 -8 0 53.29 3.60 5 -8 0 45.70 3.80 5 -8 0 55.89 3.80 -5 8 0 52.19 3.10 -5 8 0 59.59 3.40 -6 -8 0 1636.74 72.09 6 -8 0 1528.65 71.19 -6 -8 0 1551.64 71.49 -6 -8 0 1625.34 72.09 -6 8 0 1683.13 71.39 -6 8 0 1781.52 72.59 6 8 0 1706.23 72.89 -6 8 0 1879.61 71.99 -6 8 0 1561.04 72.09 -6 8 0 1564.74 71.69 7 -8 0 18.60 2.20 -7 -8 0 21.10 2.80 -7 -8 0 17.40 2.30 -7 -8 0 24.70 2.90 -7 -8 0 21.70 2.60 -7 8 0 20.20 1.80 -7 8 0 28.80 4.10 -7 8 0 20.90 2.00 -7 8 0 22.60 3.10 -8 -8 0 551.64 27.10 -8 -8 0 652.13 28.20 -8 -8 0 604.34 27.60 8 -8 0 595.44 27.20 -8 8 0 570.44 26.90 -8 8 0 614.94 28.30 -8 8 0 606.54 26.80 -8 8 0 662.63 28.80 -8 8 0 613.94 27.60 -9 -8 0 9.70 1.90 -9 -8 0 8.50 1.80 9 -8 0 10.80 1.70 -9 8 0 6.50 1.90 -9 8 0 9.40 2.10 -9 8 0 10.10 1.70 -10 -8 0 100.19 6.40 10 -8 0 102.29 5.70 -10 -8 0 104.39 6.00 -10 8 0 107.89 5.70 -10 8 0 100.19 6.30 -10 8 0 101.39 6.40 -11 -8 0 5.10 1.30 11 -8 0 4.60 1.00 -11 8 0 5.00 1.40 -11 8 0 4.30 0.90 -11 8 0 3.90 1.10 0 -9 0 0.50 0.40 0 9 0 -0.10 0.40 0 9 0 -0.10 0.50 -1 -9 0 24.20 1.60 -1 -9 0 22.40 1.50 1 -9 0 25.80 1.80 1 -9 0 22.10 1.60 -1 9 0 23.50 1.70 1 9 0 22.90 1.60 1 9 0 22.10 1.70 -2 -9 0 17.20 1.40 -2 -9 0 17.80 1.40 2 -9 0 17.70 1.60 2 -9 0 16.90 1.60 2 9 0 17.00 1.50 -2 9 0 17.60 1.50 -2 9 0 17.20 1.50 -3 -9 0 6.40 0.90 3 -9 0 5.60 1.00 3 9 0 6.00 1.00 -3 9 0 7.00 1.00 -3 9 0 7.90 1.20 4 -9 0 8.80 1.50 4 -9 0 8.00 1.20 -4 -9 0 10.10 1.50 -4 9 0 9.40 1.30 -4 9 0 10.30 1.30 5 -9 0 8.50 1.20 -5 -9 0 5.10 1.10 5 -9 0 6.20 1.30 -5 9 0 8.30 1.30 -5 9 0 7.10 1.40 -5 9 0 9.30 1.20 -5 9 0 7.10 1.30 -6 -9 0 11.60 2.00 -6 -9 0 13.80 1.70 6 -9 0 11.10 1.90 6 -9 0 9.00 1.70 -6 -9 0 8.50 1.60 -6 -9 0 9.50 1.50 -6 9 0 11.20 1.40 6 9 0 12.60 1.80 -6 9 0 11.60 2.00 -6 9 0 14.20 1.70 -6 9 0 13.20 2.20 -6 9 0 9.20 1.60 -7 -9 0 0.30 0.90 -7 -9 0 1.00 1.00 -7 -9 0 1.10 1.30 7 -9 0 0.90 0.80 -7 -9 0 -0.60 0.90 -7 9 0 1.30 1.00 -7 9 0 5.00 2.00 -7 9 0 -0.60 1.10 -7 9 0 0.20 0.70 -7 9 0 -0.70 0.70 -8 -9 0 3.50 1.40 8 -9 0 2.10 1.60 -8 -9 0 1.40 1.00 -8 -9 0 1.50 1.20 8 -9 0 4.80 1.20 -8 9 0 2.80 1.60 -8 9 0 5.10 1.40 -8 9 0 4.10 1.00 -8 9 0 2.00 1.00 -8 9 0 4.60 1.40 -9 -9 0 -2.00 1.00 -9 -9 0 -0.80 1.00 9 -9 0 1.60 1.10 -9 9 0 1.20 1.50 -9 9 0 -0.10 1.10 -9 9 0 0.60 1.20 -10 -9 0 1.90 1.00 10 -9 0 3.70 1.00 -10 -9 0 4.30 1.30 -10 9 0 4.10 1.20 -10 9 0 3.10 1.40 -10 9 0 3.80 1.30 -11 -9 0 1.40 1.00 11 -9 0 0.90 0.70 -11 9 0 0.00 0.70 -11 9 0 -0.40 0.70 0 -10 0 251.07 11.20 0 -10 0 248.58 10.90 0 10 0 233.98 11.20 -1 -10 0 67.59 3.50 1 -10 0 75.29 3.80 -1 -10 0 73.19 3.70 1 -10 0 71.19 3.70 1 10 0 66.29 3.60 -1 10 0 67.39 3.70 -1 10 0 68.99 3.80 1 10 0 68.59 3.80 2 -10 0 18.00 1.60 -2 -10 0 19.00 1.40 -2 -10 0 19.80 1.50 2 -10 0 17.90 1.80 2 10 0 20.90 2.10 -2 10 0 18.80 1.60 -2 10 0 17.00 2.20 2 10 0 18.40 1.40 -3 -10 0 25.80 1.80 -3 -10 0 22.60 1.80 3 -10 0 26.50 2.20 -3 10 0 23.70 1.80 -3 10 0 26.10 2.00 -4 -10 0 2.40 0.70 4 -10 0 0.10 1.10 -4 10 0 1.70 0.60 -4 10 0 1.60 0.60 5 -10 0 12.60 1.50 5 -10 0 10.80 1.90 -5 -10 0 10.60 1.60 -5 -10 0 13.00 1.80 -5 -10 0 9.10 1.40 -5 10 0 12.30 1.40 -5 10 0 12.30 2.00 -5 10 0 12.70 1.60 -5 10 0 10.70 1.60 -5 10 0 12.20 1.70 6 -10 0 2.20 0.90 -6 -10 0 4.70 1.10 -6 -10 0 4.90 2.20 -6 -10 0 3.50 1.00 6 -10 0 1.80 1.20 -6 -10 0 3.00 1.10 -6 10 0 3.60 1.50 -6 10 0 4.10 1.00 -6 10 0 3.50 1.30 -6 10 0 1.90 1.10 6 10 0 2.70 1.00 -7 -10 0 -0.50 0.90 -7 -10 0 -0.70 1.20 7 -10 0 -0.50 0.80 -7 -10 0 0.50 1.10 -7 10 0 -0.50 0.60 -7 10 0 0.40 1.40 -7 10 0 0.70 1.40 -7 10 0 0.20 0.70 -7 10 0 0.80 1.10 8 -10 0 0.00 1.40 -8 -10 0 0.90 1.20 -8 -10 0 0.60 0.90 8 -10 0 3.70 1.20 -8 -10 0 1.40 1.10 -8 10 0 3.20 1.30 -8 10 0 0.10 1.60 -8 10 0 3.50 1.50 -8 10 0 1.20 0.90 -8 10 0 0.70 0.80 -9 -10 0 2.90 1.30 9 -10 0 2.00 1.10 -9 -10 0 1.60 1.20 -9 -10 0 2.60 1.30 -9 10 0 1.50 1.50 -9 10 0 3.30 1.10 -9 10 0 5.60 1.50 -9 10 0 3.50 1.60 -10 -10 0 0.70 1.10 10 -10 0 4.00 1.10 -10 -10 0 5.20 1.70 -10 10 0 4.30 1.60 -10 10 0 4.10 1.30 -10 10 0 5.00 1.30 11 -10 0 1.10 0.80 -11 -10 0 2.00 0.90 -11 10 0 0.30 0.70 -11 10 0 0.70 0.70 0 -11 0 0.10 0.30 0 -11 0 0.00 0.40 0 11 0 0.10 0.40 0 11 0 -0.10 0.50 1 -11 0 39.60 2.40 1 -11 0 40.80 2.60 -1 -11 0 39.60 2.50 -1 -11 0 42.10 2.30 1 11 0 39.70 2.50 1 11 0 40.20 2.60 -1 11 0 40.10 2.60 -1 11 0 38.10 2.50 2 -11 0 129.39 6.40 -2 -11 0 127.09 6.10 -2 -11 0 119.29 5.90 -2 11 0 128.79 6.30 2 11 0 123.69 6.10 2 11 0 123.59 6.40 -2 11 0 127.49 6.30 3 -11 0 420.66 18.30 -3 -11 0 406.66 17.90 3 -11 0 385.46 17.80 3 -11 0 416.56 18.30 -3 -11 0 405.16 17.90 -3 11 0 374.96 18.10 -3 11 0 401.56 18.10 4 -11 0 36.80 2.90 4 -11 0 36.40 2.50 -4 -11 0 37.50 2.60 -4 11 0 37.50 2.60 -4 11 0 36.50 2.50 -5 -11 0 143.69 7.80 5 -11 0 155.68 7.80 5 -11 0 153.78 8.60 -5 -11 0 145.99 8.20 -5 -11 0 159.78 8.20 -5 11 0 173.78 8.60 -5 11 0 168.98 9.30 -5 11 0 166.38 8.00 -5 11 0 168.28 7.90 -5 11 0 159.18 8.80 -6 -11 0 29.20 2.90 -6 -11 0 31.10 2.70 6 -11 0 28.90 2.50 -6 -11 0 31.30 3.60 -6 -11 0 26.70 2.50 -6 11 0 33.10 3.10 -6 11 0 31.70 3.20 -6 11 0 28.60 2.80 -6 11 0 32.50 2.40 -6 11 0 30.60 2.50 7 -11 0 122.09 6.60 -7 -11 0 117.09 6.70 -7 -11 0 120.19 9.10 -7 -11 0 116.29 6.70 7 -11 0 128.99 10.80 -7 -11 0 113.59 7.20 -7 11 0 124.69 6.30 -7 11 0 136.69 7.70 -7 11 0 129.19 7.60 -7 11 0 123.09 6.90 -7 11 0 105.19 7.80 -8 -11 0 4.30 1.20 -8 -11 0 3.80 1.40 -8 -11 0 4.90 1.30 8 -11 0 4.30 1.20 8 -11 0 1.40 1.50 -8 11 0 6.30 2.10 -8 11 0 3.90 1.10 -8 11 0 4.50 1.50 -8 11 0 4.50 1.70 -8 11 0 5.40 1.20 9 -11 0 60.69 4.00 -9 -11 0 46.70 3.50 -9 -11 0 56.89 4.10 -9 -11 0 52.19 3.90 -9 11 0 61.39 4.80 -9 11 0 57.59 3.40 -9 11 0 64.29 4.20 -9 11 0 59.39 4.60 -10 -11 0 10.10 1.70 10 -11 0 7.70 1.30 -10 -11 0 15.60 2.30 -10 11 0 9.50 1.80 -10 11 0 9.70 2.10 11 -11 0 35.90 2.30 -11 -11 0 27.60 2.20 -11 11 0 28.20 2.30 -11 11 0 31.70 2.00 0 -12 0 0.90 0.50 0 -12 0 0.50 0.60 0 12 0 0.40 0.50 0 12 0 0.20 0.60 1 -12 0 98.09 5.10 1 -12 0 96.19 4.90 -1 -12 0 98.09 4.90 -1 -12 0 92.09 4.60 1 12 0 95.69 4.90 1 12 0 87.39 5.00 -1 12 0 96.79 5.00 -1 12 0 89.19 5.00 2 -12 0 4.40 0.80 -2 -12 0 4.00 0.80 2 -12 0 3.50 0.80 -2 -12 0 3.50 0.60 2 -12 0 3.50 0.90 2 12 0 4.10 0.80 -2 12 0 4.20 0.80 3 -12 0 19.90 2.00 -3 -12 0 16.00 1.50 -3 -12 0 17.00 1.50 3 -12 0 16.20 2.00 3 -12 0 13.30 1.50 3 12 0 16.10 1.50 -3 12 0 17.20 1.80 -3 12 0 15.40 1.50 4 -12 0 -0.30 0.60 4 -12 0 -0.40 0.60 4 -12 0 0.10 0.60 -4 -12 0 0.20 0.90 4 12 0 -0.80 0.40 -4 12 0 -0.90 0.50 -4 12 0 0.70 0.50 5 -12 0 5.40 1.40 -5 12 0 6.10 1.40 -6 -12 0 0.00 0.90 6 -12 0 -0.20 0.80 -6 -12 0 1.20 0.70 -6 -12 0 0.50 0.80 6 -12 0 -0.10 0.80 -6 12 0 0.70 1.00 -6 12 0 -1.20 1.00 -6 12 0 -0.10 1.10 -6 12 0 -0.50 0.70 -6 12 0 1.00 0.70 -7 -12 0 4.40 1.60 7 -12 0 4.30 1.50 -7 12 0 6.10 1.70 8 -12 0 -2.90 1.60 -8 -12 0 1.00 1.00 -8 -12 0 2.80 1.40 -8 -12 0 0.80 1.00 8 -12 0 0.20 1.00 -8 12 0 1.10 1.10 -8 12 0 0.10 1.40 -8 12 0 0.80 1.20 -8 12 0 -1.30 0.80 -9 -12 0 11.20 1.50 -9 -12 0 8.40 2.20 -9 12 0 6.30 1.80 -10 -12 0 -0.10 1.00 10 -12 0 1.40 0.90 -10 12 0 1.00 1.20 -10 12 0 1.00 0.90 11 -12 0 2.20 0.90 -11 12 0 0.90 0.60 -11 12 0 1.40 0.80 0 -13 0 -0.20 0.50 0 -13 0 0.00 0.40 0 13 0 -0.10 0.60 0 13 0 0.30 0.60 1 -13 0 318.27 13.90 1 -13 0 317.47 14.10 -1 -13 0 302.67 13.60 -1 -13 0 322.27 14.00 -1 13 0 309.87 14.00 -1 13 0 289.87 13.90 1 13 0 302.57 13.90 -1 13 0 283.57 13.60 2 -13 0 9.70 1.60 -2 -13 0 9.40 1.20 2 -13 0 8.80 1.40 2 -13 0 9.90 1.50 -2 -13 0 9.50 1.10 2 13 0 9.30 1.30 -2 13 0 9.60 1.40 -2 13 0 10.10 0.90 -3 -13 0 62.49 3.60 3 -13 0 67.19 4.00 3 -13 0 65.99 4.40 3 -13 0 64.19 3.60 3 13 0 64.49 3.70 -3 13 0 66.79 3.90 -3 13 0 62.19 3.70 -4 -13 0 16.90 1.90 4 -13 0 17.60 1.80 4 -13 0 19.60 2.20 4 -13 0 18.00 2.20 -4 13 0 20.40 2.00 -4 13 0 15.80 1.80 -4 13 0 18.10 2.20 4 13 0 15.90 1.60 -4 13 0 20.60 1.80 5 -13 0 118.89 8.20 -5 -13 0 109.79 6.10 5 -13 0 119.99 6.20 -5 -13 0 107.99 6.20 -5 -13 0 116.49 6.50 5 -13 0 126.59 7.20 -5 -13 0 113.49 6.60 -5 13 0 127.79 6.50 5 13 0 109.39 5.90 -5 13 0 118.59 7.00 -5 13 0 126.69 6.30 -5 13 0 114.89 6.50 -5 13 0 133.19 7.80 -6 -13 0 23.60 2.30 6 -13 0 26.60 2.30 -6 -13 0 23.50 2.50 -6 -13 0 27.20 2.80 6 -13 0 27.60 3.20 -6 -13 0 23.80 2.60 -6 13 0 27.40 2.20 -6 13 0 26.10 2.50 -6 13 0 26.50 2.80 -6 13 0 25.00 2.70 -6 13 0 26.40 3.10 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131.89 7.40 -4 -21 0 25.20 2.60 -4 -21 0 24.10 2.30 4 -21 0 17.30 2.70 4 -21 0 18.90 1.90 -4 -21 0 18.90 2.40 -4 21 0 22.80 2.30 4 21 0 24.00 2.10 4 21 0 23.10 3.00 4 21 0 19.20 2.20 -4 21 0 19.90 2.40 -4 21 0 21.60 2.30 -4 21 0 26.30 2.70 -5 -21 0 110.69 6.50 5 -21 0 89.39 6.60 -5 -21 0 108.09 5.90 -5 -21 0 103.59 6.00 5 -21 0 104.39 5.60 -5 21 0 110.79 6.00 -5 21 0 102.79 6.20 -5 21 0 102.79 6.10 5 21 0 101.59 5.60 -6 -21 0 8.30 1.50 -6 -21 0 7.10 1.80 -6 -21 0 7.50 1.60 -6 21 0 5.40 1.40 6 21 0 6.00 1.30 -6 21 0 6.20 1.60 -6 21 0 8.90 1.60 -6 21 0 5.70 1.60 7 -21 0 30.10 2.50 -7 -21 0 33.80 2.90 -7 -21 0 34.70 3.00 7 21 0 33.70 2.60 -7 21 0 33.70 2.60 -7 21 0 29.80 2.90 -7 21 0 27.10 2.70 -7 21 0 25.70 2.70 -8 -21 0 -0.30 0.80 -8 -21 0 -0.20 0.80 8 -21 0 0.40 0.80 -8 21 0 0.00 0.90 -8 21 0 -0.20 0.70 -8 21 0 -1.20 1.00 -9 -21 0 68.49 3.70 -9 -21 0 63.69 3.70 -9 21 0 70.59 4.00 10 -21 0 -0.20 0.60 -10 21 0 0.50 0.50 0 -22 0 18.00 2.30 0 -22 0 19.20 2.20 0 -22 0 24.60 2.10 0 22 0 23.20 2.40 0 22 0 21.90 2.30 0 22 0 20.90 1.90 -1 -22 0 58.29 4.10 -1 -22 0 64.19 4.30 -1 -22 0 67.49 4.20 1 -22 0 59.29 4.30 1 -22 0 61.19 3.70 1 22 0 65.69 4.30 -1 22 0 63.99 4.10 -1 22 0 60.39 3.50 1 22 0 65.59 4.20 1 22 0 64.89 3.80 -1 22 0 61.79 4.30 2 -22 0 -0.30 1.00 -2 -22 0 0.10 0.70 2 -22 0 -0.20 0.90 -2 -22 0 0.40 0.80 -2 -22 0 0.90 0.80 2 22 0 0.40 0.80 -2 22 0 1.20 0.80 -2 22 0 0.00 0.50 -2 22 0 -1.10 0.80 2 22 0 1.70 0.80 -2 22 0 2.00 0.90 2 22 0 1.60 0.90 3 -22 0 27.50 3.00 -3 -22 0 24.50 2.40 3 -22 0 22.20 2.90 -3 -22 0 27.60 2.70 -3 -22 0 26.60 2.80 3 22 0 25.50 2.30 3 22 0 21.20 2.30 -3 22 0 28.50 3.00 -3 22 0 28.50 2.60 3 22 0 26.20 2.50 4 -22 0 0.10 1.40 -4 -22 0 2.30 1.20 -4 -22 0 1.10 1.00 -4 -22 0 2.60 0.90 -4 22 0 3.10 0.80 4 22 0 3.90 1.20 4 22 0 2.20 0.90 -4 22 0 0.80 1.00 -4 22 0 2.00 1.20 -4 22 0 1.10 1.00 5 -22 0 37.60 2.70 -5 -22 0 41.20 3.60 -5 -22 0 38.50 3.20 -5 -22 0 40.30 3.10 -5 22 0 40.90 3.20 5 22 0 38.00 2.80 -5 22 0 40.60 3.40 -5 22 0 40.50 3.40 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7.10 1.50 -4 -23 0 6.10 1.60 -4 -23 0 5.10 1.20 -4 -23 0 5.70 1.30 -4 23 0 5.10 1.40 -4 23 0 3.50 1.00 -4 23 0 5.50 1.40 -4 23 0 6.50 1.40 4 23 0 9.20 1.50 -5 -23 0 5.30 1.30 -5 -23 0 6.90 1.60 -5 -23 0 5.10 1.20 -5 23 0 5.50 1.70 -5 23 0 5.80 1.40 -5 23 0 4.90 1.50 -6 -23 0 1.60 0.90 -6 -23 0 1.00 0.90 -6 -23 0 1.50 0.80 -6 23 0 1.60 1.00 -6 23 0 0.30 0.80 -6 23 0 2.50 1.10 -7 -23 0 1.60 1.00 -7 -23 0 1.60 1.00 7 23 0 0.50 0.80 -7 23 0 2.60 0.80 -7 23 0 -0.30 1.10 -7 23 0 3.20 1.30 -8 -23 0 3.10 0.90 -8 -23 0 4.70 1.10 -8 23 0 4.30 1.10 -8 23 0 3.70 0.90 8 23 0 5.70 1.20 -9 -23 0 0.30 0.60 9 -23 0 1.10 0.80 -9 23 0 1.50 0.70 0 -24 0 2593.24 112.99 0 -24 0 2369.76 112.69 0 -24 0 2619.04 112.89 0 24 0 2680.73 112.29 0 24 0 2719.53 112.89 0 24 0 2691.53 113.59 -1 -24 0 27.10 2.70 1 -24 0 24.00 2.70 -1 -24 0 24.90 2.60 -1 -24 0 23.70 2.50 1 24 0 26.20 2.20 1 24 0 26.60 2.50 -1 24 0 26.30 2.70 -1 24 0 28.70 2.60 -1 24 0 25.30 2.00 1 24 0 25.00 2.80 -2 -24 0 295.07 14.10 2 -24 0 292.57 14.40 -2 -24 0 284.37 14.10 -2 -24 0 278.17 13.80 2 24 0 286.37 13.50 2 24 0 298.57 13.80 -2 24 0 290.47 14.20 -2 24 0 311.37 14.50 -2 24 0 263.47 13.60 2 24 0 273.47 16.00 -3 -24 0 4.40 1.20 -3 -24 0 5.90 1.50 3 -24 0 6.90 1.90 -3 -24 0 6.70 1.50 -3 24 0 5.00 1.30 -3 24 0 6.40 1.50 3 24 0 5.70 1.80 -3 24 0 7.00 1.60 3 24 0 5.40 1.10 3 24 0 6.70 1.40 4 -24 0 4494.95 186.18 -4 -24 0 4361.66 185.48 -4 -24 0 4240.28 185.18 -4 -24 0 4338.87 185.78 -4 24 0 4178.18 185.28 -4 24 0 4132.69 184.68 4 24 0 4348.06 184.98 -4 24 0 4255.67 185.68 -4 24 0 4503.65 185.48 -5 -24 0 7.40 1.40 -5 -24 0 8.00 2.40 -5 -24 0 7.40 1.40 5 -24 0 3.70 2.00 -5 24 0 7.00 1.40 5 24 0 6.50 1.20 -5 24 0 7.10 1.40 -5 24 0 4.70 1.40 -6 -24 0 346.37 16.40 -6 24 0 332.37 16.20 6 24 0 351.76 15.70 -6 24 0 356.36 16.00 -6 24 0 323.27 16.10 -7 -24 0 11.40 1.80 7 -24 0 7.90 1.70 -7 -24 0 8.80 1.50 -7 24 0 10.00 1.50 -7 24 0 11.50 1.90 7 24 0 10.70 1.50 -8 -24 0 569.84 24.70 -8 -24 0 503.65 24.40 8 -24 0 579.34 25.10 8 24 0 548.45 24.20 -8 24 0 576.64 24.70 -8 24 0 553.44 24.30 9 -24 0 0.00 0.60 -9 -24 0 -0.90 0.70 -9 24 0 0.40 0.60 0 -25 0 0.50 1.00 0 25 0 -0.90 0.70 0 25 0 -0.20 1.20 0 25 0 0.30 0.80 1 -25 0 1.50 1.00 -1 -25 0 0.50 0.90 -1 -25 0 0.60 0.90 -1 -25 0 1.20 0.80 -1 25 0 1.00 0.70 1 25 0 0.80 0.80 -1 25 0 2.20 1.10 1 25 0 0.80 0.70 -1 25 0 0.50 0.90 1 25 0 1.00 0.90 -2 -25 0 7.00 1.40 -2 -25 0 5.40 1.40 -2 -25 0 6.20 1.40 2 -25 0 8.80 2.00 -2 25 0 6.50 1.40 2 25 0 4.60 1.30 2 25 0 4.90 1.10 -2 25 0 4.60 1.30 2 25 0 6.60 1.40 -2 25 0 6.70 1.60 -3 -25 0 4.60 1.40 3 -25 0 4.50 1.60 -3 -25 0 3.40 1.30 -3 -25 0 4.50 1.20 -3 25 0 3.30 1.10 3 25 0 2.20 1.10 -3 25 0 4.40 1.30 3 25 0 3.60 1.00 3 25 0 4.80 1.00 -3 25 0 3.70 1.20 4 -25 0 17.10 2.60 -4 -25 0 21.50 2.40 -4 -25 0 17.50 1.90 -4 -25 0 19.30 2.30 -4 25 0 12.10 1.70 -4 25 0 17.40 2.40 -4 25 0 15.60 2.10 -5 -25 0 5.00 1.20 5 -25 0 6.90 1.90 -5 -25 0 5.50 1.30 -5 -25 0 6.90 1.50 -5 25 0 4.20 1.30 -5 25 0 4.70 1.20 5 25 0 5.60 1.20 -5 25 0 6.30 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21 2 5.50 1.40 -7 -21 2 208.58 11.00 -7 -21 2 153.58 9.90 -7 -21 2 189.18 9.70 7 -21 -2 187.28 9.10 -7 21 2 192.08 9.20 -7 21 2 179.58 9.40 -7 21 2 181.88 9.60 -7 21 2 189.78 9.60 -6 -21 2 36.60 2.80 -6 -21 2 42.40 3.40 -6 -21 2 34.10 2.90 -6 21 2 43.40 4.90 -6 21 2 38.30 3.30 -6 21 2 34.10 3.10 5 -21 -2 38.40 2.90 -5 -21 2 37.10 2.80 -5 -21 2 35.50 3.40 5 -21 -2 32.50 3.70 -5 -21 2 39.30 3.20 -5 21 2 36.00 3.30 -5 21 2 44.80 3.20 -5 21 2 38.80 3.30 -5 21 2 34.60 2.60 4 -21 -2 3.10 1.30 4 -21 -2 3.90 1.00 -4 -21 2 3.20 1.00 -4 -21 2 1.70 1.00 -4 -21 2 3.10 1.20 -4 21 2 3.80 1.10 -4 21 2 3.70 1.20 4 21 -2 1.90 1.10 -4 21 2 3.70 1.30 -3 -21 2 9.50 2.00 3 -21 -2 9.60 1.60 -3 -21 2 8.70 1.80 -3 21 2 8.00 1.50 -3 21 2 7.00 1.30 3 21 -2 7.40 1.40 -3 21 2 8.60 1.50 2 -21 -2 1.70 0.90 -2 -21 2 4.00 1.20 -2 -21 2 4.40 1.40 2 -21 -2 5.30 1.40 -2 -21 2 3.10 1.00 -2 21 2 3.90 1.10 -2 21 2 4.20 1.20 2 21 -2 3.70 1.20 -2 21 2 3.90 0.70 -2 21 2 2.90 0.90 -1 -21 2 73.09 4.80 -1 -21 2 76.69 5.00 -1 -21 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1.70 0 -27 -4 13.00 2.10 0 -27 -4 9.90 1.50 0 -27 4 9.90 1.70 0 -27 4 10.60 1.70 0 27 -4 11.30 1.50 0 27 -4 9.00 1.70 0 27 -4 11.50 1.90 0 27 4 10.90 1.70 0 27 4 9.80 1.40 0 27 4 8.90 1.60 -1 -27 -4 34.90 3.10 1 -27 4 35.20 3.00 -1 -27 -4 34.10 2.80 -1 27 -4 34.60 3.30 1 27 4 31.80 2.60 -1 27 -4 34.60 3.10 1 27 4 32.80 2.50 1 27 4 33.00 2.90 -1 27 -4 33.60 2.30 2 -27 4 1.30 1.10 -2 -27 -4 5.20 1.30 -2 -27 -4 4.40 1.30 -2 27 -4 2.80 1.20 -3 -27 -4 49.20 3.50 3 -27 4 45.20 3.60 -3 -27 -4 46.80 3.50 3 27 4 44.90 3.10 -3 27 -4 38.70 2.80 -3 27 -4 47.90 5.20 -3 27 -4 42.80 3.30 -3 27 -4 48.00 3.60 -4 -27 -4 17.40 2.20 -4 -27 -4 19.80 2.30 4 -27 4 18.10 2.40 -4 27 -4 20.20 2.30 -4 27 -4 15.50 2.10 -4 27 -4 17.30 2.30 4 27 4 20.80 2.00 -5 -27 -4 49.50 3.70 5 -27 4 56.19 4.10 -5 -27 -4 55.59 3.60 -5 27 -4 46.90 4.50 -5 27 -4 57.09 3.60 5 27 4 52.29 3.30 -5 27 -4 55.09 3.80 -6 -27 -4 5.10 1.20 -6 -27 -4 5.90 1.20 6 -27 4 6.70 1.50 -6 27 -4 6.70 1.20 6 27 4 6.50 1.00 -6 27 -4 8.40 1.40 -7 -27 -4 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28.30 2.40 1 -4 -14 23.10 2.00 -1 -4 14 30.10 2.10 -1 -4 14 25.20 2.00 1 4 -14 28.00 1.90 -1 4 14 30.30 1.80 0 -4 -14 2.00 0.90 0 4 -14 1.60 0.60 0 4 14 1.70 0.40 0 4 14 1.60 0.50 0 4 14 1.50 0.50 -1 -4 -14 16.50 1.50 1 -4 14 23.70 2.30 1 -4 14 18.70 1.80 -1 4 -14 21.60 1.70 1 4 14 19.00 1.60 1 4 14 15.60 1.50 1 4 14 18.80 1.70 -2 -4 -14 0.10 0.80 2 -4 14 1.00 0.70 2 -4 14 0.50 0.60 -2 4 -14 -0.10 0.80 -2 4 -14 0.80 0.70 -2 4 -14 -1.10 0.70 2 4 14 0.80 0.60 2 4 14 0.90 0.60 -3 -4 -14 6.70 1.40 -3 -4 -14 9.50 1.60 -3 -4 -14 12.80 1.70 3 -4 14 7.40 1.40 3 -4 14 10.80 1.50 3 4 14 8.30 1.40 3 4 14 10.50 1.30 -3 4 -14 9.00 1.50 -3 4 -14 5.90 1.30 -4 -4 -14 2.30 1.10 4 -4 14 0.30 1.00 -4 -4 -14 1.20 0.90 -4 -4 -14 0.90 1.00 -4 -4 -14 0.20 0.80 4 -4 14 1.70 0.80 4 -4 14 0.00 1.00 4 4 14 1.50 0.70 4 4 14 1.80 0.90 -4 4 -14 -0.20 1.00 -4 4 -14 2.80 1.20 -4 4 -14 1.00 1.10 -5 -4 -14 11.60 2.20 -5 -4 -14 8.60 1.80 -5 -4 -14 12.90 2.10 5 -4 14 8.50 1.70 5 -4 14 14.70 1.90 -5 4 -14 16.20 2.40 -5 4 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5 14 7.50 1.50 -9 5 14 7.20 1.60 8 -5 -14 4.50 2.00 -8 -5 14 11.50 1.90 -8 -5 14 8.50 1.80 8 -5 -14 6.50 1.60 -8 -5 14 6.90 1.70 -8 -5 14 9.90 1.90 -8 -5 14 8.40 1.70 -8 5 14 9.50 1.70 -8 5 14 12.60 2.00 -8 5 14 10.80 1.70 -8 5 14 12.30 1.90 -8 5 14 11.40 2.40 -7 -5 14 99.99 6.10 -7 -5 14 108.29 6.30 -7 -5 14 110.19 6.10 7 -5 -14 108.69 5.90 -7 -5 14 99.09 6.40 -7 -5 14 107.29 6.30 -7 5 14 114.39 6.00 -7 5 14 104.59 6.80 -7 5 14 112.09 6.20 -7 5 14 107.69 5.90 -7 5 14 108.59 6.10 7 5 -14 105.69 6.70 -6 -5 14 256.57 12.50 -6 -5 14 258.47 12.80 6 -5 -14 264.57 13.40 -6 -5 14 271.97 12.60 -6 -5 14 265.57 12.30 -6 -5 14 226.18 12.40 -6 -5 14 248.38 12.30 6 -5 -14 250.87 12.20 6 5 -14 260.97 12.70 -6 5 14 264.57 12.30 -6 5 14 242.98 12.30 -6 5 14 259.47 12.10 -6 5 14 263.07 13.10 -6 5 14 256.27 12.10 -5 -5 14 607.64 27.40 5 -5 -14 564.84 26.60 -5 -5 14 560.94 26.90 -5 -5 14 621.54 27.00 -5 -5 14 656.83 27.60 5 -5 -14 622.14 27.90 -5 -5 14 597.64 27.10 -5 5 14 640.24 27.80 -5 5 14 565.54 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5 14 3326.57 138.49 -1 5 -14 3426.16 138.79 2 -5 14 87.39 4.80 -2 -5 -14 93.39 5.20 2 -5 14 82.99 4.40 -2 5 -14 80.39 4.20 2 5 14 86.69 4.30 -2 5 -14 92.89 4.90 2 5 14 85.69 4.50 -2 5 -14 86.99 4.70 3 -5 14 265.77 12.20 -3 -5 -14 248.28 12.50 3 -5 14 264.37 13.70 -3 -5 -14 272.47 12.90 -3 -5 -14 272.67 13.80 3 -5 14 263.17 12.60 -3 5 -14 260.97 12.80 3 5 14 261.17 12.30 3 5 14 260.07 11.90 -3 5 -14 271.27 12.70 -3 5 -14 256.97 12.00 -4 -5 -14 7.40 1.40 4 -5 14 5.70 1.10 -4 -5 -14 5.40 1.30 -4 -5 -14 3.30 1.20 -4 -5 -14 8.20 1.70 4 -5 14 2.00 1.30 4 -5 14 8.20 1.50 -4 5 -14 6.10 1.40 -4 5 -14 8.50 1.70 4 5 14 3.60 1.10 4 5 14 5.90 1.00 -4 5 -14 5.90 1.50 -4 5 -14 5.30 1.40 5 -5 14 134.59 6.50 -5 -5 -14 130.19 7.60 5 -5 14 108.19 6.70 -5 -5 -14 119.49 6.70 -5 -5 -14 120.39 7.30 -5 5 -14 115.99 6.80 -5 5 -14 126.89 7.40 -5 5 -14 116.49 7.30 -5 5 -14 117.79 6.90 5 5 14 120.89 6.10 6 -5 14 14.70 2.20 -6 -5 -14 21.80 2.70 -6 -5 -14 20.70 2.90 -6 -5 -14 19.00 3.20 6 -5 14 20.50 2.30 -6 5 -14 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5 -10 -22 19.50 3.10 -5 -10 22 26.90 3.20 5 10 -22 26.20 2.60 -5 10 22 26.90 2.50 -5 10 22 26.70 2.60 -5 10 22 24.20 2.60 -5 10 22 31.00 3.50 -5 10 22 24.30 2.40 -4 -10 22 78.19 5.60 4 -10 -22 75.89 4.60 4 -10 -22 77.89 5.60 -4 -10 22 73.79 5.10 -4 -10 22 70.09 5.00 -4 -10 22 74.79 5.00 -4 10 22 71.39 4.30 -4 10 22 75.19 4.60 4 10 -22 69.49 4.50 -4 10 22 74.79 4.50 -4 10 22 70.99 4.50 -3 -10 22 22.30 2.70 -3 -10 22 18.30 2.90 3 -10 -22 21.50 2.40 -3 -10 22 18.90 2.70 3 -10 -22 20.50 3.00 -3 -10 22 22.20 3.10 -3 10 22 17.80 2.70 3 10 -22 20.80 2.20 -3 10 22 15.20 2.40 -3 10 22 19.50 2.10 -3 10 22 19.60 2.10 -2 -10 22 21.70 2.60 -2 -10 22 20.90 3.30 2 -10 -22 21.00 3.10 -2 -10 22 19.90 2.80 -2 -10 22 21.60 2.80 2 -10 -22 19.20 2.20 -2 10 22 19.20 1.90 -2 10 22 22.30 2.10 2 10 -22 22.30 2.40 -2 10 22 15.80 2.40 -2 10 22 21.30 2.20 -1 -10 22 0.80 1.40 -1 -10 22 2.80 1.50 1 -10 -22 1.40 0.90 -1 -10 22 3.50 1.50 1 -10 -22 2.80 1.40 -1 -10 22 2.70 1.20 -1 10 22 3.10 1.00 -1 10 22 1.60 1.60 1 10 -22 2.60 1.10 0 -10 -22 34.80 3.40 0 -10 22 39.70 3.90 0 -10 -22 29.70 3.60 0 -10 22 27.10 2.90 0 10 22 33.40 2.60 0 10 -22 37.80 2.80 0 10 -22 35.30 3.50 -1 -10 -22 15.30 2.10 -1 -10 -22 15.00 2.70 1 -10 22 14.30 2.50 -1 -10 -22 14.70 2.40 1 10 22 11.50 1.70 -1 10 -22 12.60 1.70 -1 10 -22 14.30 2.50 -2 -10 -22 34.00 3.80 2 -10 22 34.00 3.70 -2 -10 -22 35.70 2.90 -2 -10 -22 37.30 3.70 -2 10 -22 30.10 3.00 -2 10 -22 35.50 3.80 -2 10 -22 25.10 3.70 2 10 22 38.00 2.50 3 -10 22 8.20 2.10 -3 -10 -22 12.00 2.00 -3 -10 -22 8.40 2.10 -3 -10 -22 13.70 2.50 3 10 22 14.10 1.80 -3 10 -22 9.50 1.90 -3 10 -22 8.20 1.90 4 -10 22 67.29 4.70 -4 -10 -22 59.19 5.20 -4 -10 -22 61.79 5.10 -4 -10 -22 67.59 4.30 4 10 22 70.19 4.00 -4 10 -22 69.19 4.80 -4 10 -22 58.19 4.50 5 -10 22 2.00 1.30 -5 -10 -22 3.20 1.40 -5 -10 -22 3.70 1.40 5 10 22 4.30 1.20 -5 10 -22 3.40 1.50 6 -10 22 109.39 6.30 -6 -10 -22 96.59 6.30 -6 -10 -22 99.29 5.70 6 10 22 108.39 5.40 -6 10 -22 99.69 5.50 -7 -10 -22 -0.40 1.10 -7 -10 -22 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144.69 7.10 -7 13 22 135.49 7.00 -7 13 22 130.39 8.00 -7 13 22 142.09 7.10 7 13 -22 127.99 6.90 -7 13 22 142.99 7.10 -7 13 22 124.79 7.20 -6 -13 22 23.30 3.10 -6 -13 22 28.40 3.10 -6 -13 22 29.00 3.10 -6 -13 22 25.50 2.90 6 -13 -22 29.10 2.70 -6 13 22 23.20 2.50 6 13 -22 26.60 3.20 -6 13 22 27.20 2.50 -6 13 22 23.90 2.50 -6 13 22 27.50 3.20 -6 13 22 26.60 2.50 5 -13 -22 99.09 7.30 5 -13 -22 104.89 7.30 -5 -13 22 116.49 6.70 -5 -13 22 113.79 8.10 -5 -13 22 114.09 6.90 -5 -13 22 116.59 7.20 5 13 -22 120.79 8.20 -5 13 22 113.69 6.20 -5 13 22 117.49 6.10 -5 13 22 108.69 6.20 -4 -13 22 5.30 1.60 -4 -13 22 6.70 2.00 4 -13 -22 5.90 1.80 -4 -13 22 6.30 1.70 -4 -13 22 6.50 1.80 4 -13 -22 4.30 1.20 4 13 -22 5.50 1.30 -4 13 22 6.40 1.30 -4 13 22 5.70 1.40 -4 13 22 6.50 1.30 -4 13 22 2.50 1.20 -3 -13 22 123.39 7.30 -3 -13 22 129.59 7.40 3 -13 -22 129.99 6.60 3 -13 -22 120.49 7.80 -3 -13 22 126.29 7.40 -3 -13 22 128.49 8.00 -3 13 22 129.49 6.50 -3 13 22 124.39 6.70 -3 13 22 124.39 7.10 -3 13 22 131.09 6.80 3 13 -22 132.79 6.90 2 -13 -22 17.50 2.90 -2 -13 22 15.70 2.40 2 -13 -22 13.30 1.80 -2 -13 22 16.40 2.50 -2 -13 22 19.70 2.70 -2 -13 22 15.40 2.80 -2 13 22 9.80 3.30 -2 13 22 15.60 1.90 -2 13 22 19.00 1.90 2 13 -22 21.50 2.50 -2 13 22 17.50 2.00 1 -13 -22 413.56 20.70 -1 -13 22 420.06 20.00 1 -13 -22 407.86 19.80 -1 -13 22 448.96 21.10 -1 -13 22 463.15 20.70 1 13 -22 451.35 20.70 1 13 -22 453.15 19.70 -1 13 22 436.56 19.50 -1 13 22 388.96 19.80 0 -13 22 86.99 6.10 0 -13 -22 88.09 6.00 0 -13 22 79.49 5.10 0 -13 -22 82.99 4.90 0 -13 -22 89.29 5.90 0 13 22 83.09 4.70 0 13 -22 84.19 5.60 0 13 -22 83.69 4.90 -1 -13 -22 264.87 14.10 -1 -13 -22 288.07 14.00 -1 -13 -22 271.47 12.90 1 -13 22 284.27 14.30 1 13 22 264.77 12.60 -1 13 -22 267.17 13.60 -1 13 -22 277.67 12.60 -2 -13 -22 36.20 2.90 -2 -13 -22 39.90 3.60 2 -13 22 37.00 3.80 -2 -13 -22 28.80 3.90 2 13 22 37.20 2.50 -2 13 -22 36.30 3.80 2 13 22 36.60 2.50 -2 13 -22 30.30 3.00 -2 13 -22 39.80 3.80 -3 -13 -22 30.00 3.40 -3 -13 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4.90 -6 -14 22 87.79 5.40 -6 14 22 83.49 5.00 -6 14 22 84.39 4.80 -6 14 22 77.09 4.90 -6 14 22 85.19 4.90 6 14 -22 78.49 4.80 -5 -14 22 39.30 3.80 5 -14 -22 38.60 3.10 5 -14 -22 36.60 4.30 -5 -14 22 37.80 3.60 -5 -14 22 39.20 3.80 -5 -14 22 45.10 4.20 -5 14 22 34.70 2.90 5 14 -22 36.60 2.90 -5 14 22 38.00 3.00 -5 14 22 33.20 2.80 -4 -14 22 157.18 8.60 -4 -14 22 157.78 8.70 4 -14 -22 161.88 7.90 -4 -14 22 157.48 8.70 -4 -14 22 160.48 9.30 4 -14 -22 142.49 9.20 -4 14 22 155.08 7.90 4 14 -22 163.28 8.10 -4 14 22 152.38 7.80 -4 14 22 162.18 8.20 -4 14 22 146.89 7.80 -3 -14 22 47.80 4.00 3 -14 -22 44.00 4.40 -3 -14 22 44.10 3.90 -3 -14 22 44.80 4.30 -3 -14 22 44.60 3.90 3 -14 -22 49.10 3.20 -3 14 22 48.60 3.10 3 14 -22 50.49 3.50 -3 14 22 50.39 3.40 -3 14 22 45.20 3.30 -2 -14 22 63.79 4.60 -2 -14 22 70.09 4.90 2 -14 -22 61.59 5.10 2 -14 -22 59.69 3.60 -2 -14 22 69.79 5.40 -2 -14 22 60.49 4.60 2 14 -22 71.09 4.40 -2 14 22 68.99 4.10 2 14 -22 66.59 5.20 -2 14 22 64.49 4.00 1 -14 -22 3.00 1.70 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7.40 -5 -16 22 131.49 7.60 5 16 -22 135.49 7.10 -5 16 22 130.29 6.80 -5 16 22 121.69 7.00 -5 16 22 132.99 6.90 4 -16 -22 3.70 1.50 -4 -16 22 6.50 1.90 -4 -16 22 4.60 2.80 4 -16 -22 7.30 1.30 -4 16 22 7.00 1.40 4 16 -22 4.70 1.40 4 16 -22 3.10 1.70 3 -16 -22 215.98 12.10 -3 -16 22 223.88 11.50 3 -16 -22 187.08 10.70 -3 -16 22 224.98 11.40 -3 -16 22 227.68 12.20 3 -16 -22 212.68 10.60 -3 -16 22 226.28 11.50 -3 16 22 219.68 10.70 3 16 -22 228.98 12.10 -3 16 22 225.08 10.70 3 16 -22 238.38 11.10 -2 -16 22 1.60 1.30 2 -16 -22 1.20 1.50 -2 -16 22 2.40 1.70 -2 -16 22 0.10 1.30 -2 16 22 3.00 1.10 -2 16 22 3.90 1.30 2 16 -22 4.50 1.70 2 16 -22 3.90 1.40 -1 -16 22 47.00 3.70 -1 -16 22 53.09 4.70 1 -16 -22 47.70 3.30 1 -16 -22 42.50 4.40 1 -16 -22 53.99 4.10 1 16 -22 49.90 4.30 -1 16 22 40.20 3.70 -1 16 22 49.30 3.30 1 16 -22 52.99 3.70 0 -16 -22 0.80 1.50 0 -16 22 2.90 1.30 0 -16 -22 1.30 1.10 0 -16 22 1.40 1.80 0 -16 -22 1.90 1.40 0 16 22 2.00 1.00 0 16 -22 3.10 1.10 0 16 -22 0.00 1.40 -1 -16 -22 42.70 3.20 -1 -16 -22 40.50 3.60 -1 -16 -22 39.70 4.70 1 -16 22 48.60 4.30 1 16 22 44.90 2.90 -1 16 -22 44.00 4.00 -2 -16 -22 13.30 2.00 -2 -16 -22 14.70 2.30 2 -16 22 13.80 2.40 -2 16 -22 13.00 2.70 2 16 22 14.00 1.70 -2 16 -22 6.50 2.70 -2 16 -22 11.30 1.90 2 16 22 11.80 1.60 -3 -16 -22 17.80 2.50 -3 -16 -22 23.60 2.40 3 -16 22 18.50 2.80 3 16 22 21.90 2.00 -3 16 -22 25.50 3.20 4 -16 22 1.70 1.40 -4 -16 -22 3.00 1.40 -4 -16 -22 4.90 1.30 -4 16 -22 4.50 1.80 4 16 22 4.00 0.90 -5 -16 -22 1.00 1.10 -5 -16 -22 0.60 1.10 -5 16 -22 2.00 1.50 5 16 22 1.20 0.80 -6 -16 -22 29.50 2.30 6 16 22 27.20 2.10 -6 16 -22 29.00 2.40 7 16 22 1.00 0.80 -8 -17 22 1.10 1.00 8 -17 -22 1.10 0.80 -8 17 22 1.30 0.80 -8 17 22 1.40 0.70 -7 -17 22 2.30 1.30 7 -17 -22 3.70 1.00 -7 -17 22 2.50 1.30 -7 -17 22 4.30 1.20 -7 17 22 4.40 1.10 7 17 -22 0.70 1.10 -7 17 22 3.90 0.90 -7 17 22 4.10 1.10 -6 -17 22 7.90 1.80 -6 -17 22 7.60 1.60 -6 -17 22 6.30 1.70 6 -17 -22 7.10 1.20 -6 -17 22 5.40 1.50 -6 17 22 7.10 2.00 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1.40 -4 4 -28 1.70 1.40 -5 -4 -28 0.10 1.10 5 -4 28 1.00 1.00 -5 4 -28 0.70 1.10 5 4 28 0.00 1.10 6 -4 28 -1.70 1.10 -6 -4 -28 0.60 0.90 6 4 28 0.20 0.70 -6 4 -28 -0.50 0.70 -9 -5 28 2.80 0.90 -9 -5 28 1.80 0.80 -9 5 28 2.80 0.80 8 -5 -28 3.70 1.00 -8 -5 28 3.30 1.20 -8 -5 28 2.80 1.10 -8 -5 28 3.70 1.30 -8 5 28 4.30 1.10 -8 5 28 4.10 1.20 -8 5 28 4.20 1.10 -7 -5 28 6.30 1.60 -7 -5 28 6.70 1.70 7 -5 -28 11.30 1.80 -7 -5 28 7.00 1.60 7 5 -28 6.00 1.20 -7 5 28 8.10 1.60 -7 5 28 7.60 1.50 -6 -5 28 2.30 1.50 -6 -5 28 2.20 1.50 6 -5 -28 1.60 1.10 -6 -5 28 1.20 1.20 -6 5 28 0.60 1.10 -6 5 28 1.70 1.30 -6 5 28 0.40 1.30 6 5 -28 -2.10 1.20 6 5 -28 1.90 1.10 -6 5 28 1.40 1.20 -5 -5 28 0.50 1.20 -5 -5 28 -1.00 1.00 5 -5 -28 -0.30 1.00 -5 -5 28 0.20 1.20 -5 5 28 -1.50 1.00 5 5 -28 -0.40 1.00 -5 5 28 -0.70 1.20 -5 5 28 -0.80 1.10 -5 5 28 0.50 1.50 -4 -5 28 12.10 2.20 -4 -5 28 18.00 2.70 -4 -5 28 12.80 2.10 4 -5 -28 19.90 2.30 -4 -5 28 13.70 2.10 4 5 -28 14.90 2.30 -4 5 28 13.60 2.00 -4 5 28 14.50 2.30 4 5 -28 11.10 2.00 -4 5 28 12.10 1.90 -4 5 28 11.80 1.80 -3 -5 28 18.10 2.80 3 -5 -28 20.40 2.30 -3 -5 28 18.00 2.50 -3 -5 28 20.20 2.70 -3 -5 28 17.30 2.50 -3 5 28 12.90 1.90 3 5 -28 19.70 2.50 -3 5 28 15.90 2.30 -3 5 28 14.60 2.20 3 5 -28 14.40 2.20 -3 5 28 16.40 2.10 -3 5 28 17.90 2.20 -2 -5 28 3.50 1.50 2 -5 -28 3.40 1.10 -2 -5 28 2.80 2.20 -2 -5 28 2.90 1.70 -2 -5 28 3.10 1.40 2 -5 -28 2.80 1.50 2 5 -28 -1.50 1.60 2 5 -28 2.10 1.50 -2 5 28 3.80 1.30 -2 5 28 1.20 1.40 1 -5 -28 26.60 3.00 1 -5 -28 28.30 4.60 -1 -5 28 27.20 3.40 -1 -5 28 17.00 2.80 -1 5 28 26.60 3.40 1 5 -28 20.80 3.20 -1 5 28 21.40 2.80 1 5 -28 30.10 2.90 1 5 -28 15.70 3.60 0 -5 -28 3.30 1.80 0 -5 28 2.80 2.60 0 5 -28 3.50 1.50 1 -5 28 5.60 1.90 -1 -5 -28 6.40 1.80 -1 5 -28 6.10 1.50 1 5 28 6.60 1.80 -2 -5 -28 0.20 1.30 2 -5 28 0.50 1.30 2 5 28 1.00 1.30 -2 5 -28 -1.30 1.30 -3 5 -28 0.70 1.30 4 -5 28 7.90 1.70 -4 -5 -28 6.00 1.80 4 5 28 7.10 1.70 -4 5 -28 6.50 2.10 5 -5 28 1.00 1.00 -5 -5 -28 2.20 1.30 -5 5 -28 1.80 1.10 5 5 28 1.90 1.10 -6 -5 -28 0.50 0.90 6 5 28 -0.70 0.70 -6 5 -28 -0.70 0.80 -9 -6 28 2.60 0.80 -9 -6 28 1.90 0.70 -9 6 28 2.70 0.70 8 -6 -28 0.00 0.80 -8 -6 28 2.40 1.10 -8 -6 28 2.40 1.10 -8 -6 28 1.20 1.10 -8 6 28 1.20 1.00 8 6 -28 1.90 0.90 -8 6 28 2.60 1.00 -8 6 28 2.20 1.00 -7 -6 28 7.40 1.60 -7 -6 28 6.40 1.50 -7 -6 28 5.10 1.40 7 -6 -28 11.60 1.80 -7 6 28 5.70 1.40 -7 6 28 7.90 1.40 -7 6 28 7.80 1.50 7 6 -28 7.80 1.20 -6 -6 28 3.20 2.00 -6 -6 28 1.90 1.30 -6 -6 28 0.60 1.10 -6 -6 28 1.80 1.30 6 -6 -28 1.40 1.10 6 6 -28 0.60 1.00 -6 6 28 0.30 1.10 -6 6 28 -0.10 1.00 -6 6 28 -0.30 1.20 -6 6 28 0.80 1.10 5 -6 -28 12.60 2.10 -5 -6 28 11.90 2.20 -5 -6 28 8.40 1.70 -5 -6 28 9.10 2.10 -5 -6 28 10.30 2.70 -5 6 28 9.70 1.70 -5 6 28 10.10 1.70 -5 6 28 7.20 1.70 5 6 -28 8.80 1.70 -4 -6 28 22.80 2.70 -4 -6 28 14.90 2.40 4 -6 -28 22.00 2.50 -4 -6 28 17.10 2.50 -4 -6 28 19.50 2.60 -4 6 28 17.00 2.30 -4 6 28 15.90 2.20 -4 6 28 17.10 2.30 -4 6 28 11.40 2.00 4 6 -28 12.40 2.60 4 6 -28 22.60 2.50 -3 -6 28 1.10 1.20 -3 -6 28 0.50 1.20 -3 -6 28 -0.90 1.10 -3 -6 28 -1.30 1.20 3 -6 -28 1.60 1.00 3 6 -28 0.70 1.20 -3 6 28 0.20 0.90 -3 6 28 -1.10 1.40 -3 6 28 0.70 1.20 3 6 -28 0.00 1.30 -3 6 28 -1.30 1.10 -3 6 28 -1.30 1.30 2 -6 -28 4.60 1.20 -2 -6 28 4.60 1.60 -2 -6 28 2.50 1.90 2 -6 -28 -1.80 3.50 2 -6 -28 5.50 2.20 2 6 -28 6.50 1.50 -2 6 28 3.30 1.40 -2 6 28 3.20 1.30 2 6 -28 4.80 1.40 -2 6 28 2.30 1.40 -1 -6 28 9.00 1.70 1 -6 -28 8.20 2.10 -1 -6 28 12.30 2.70 -1 -6 28 8.40 1.50 1 6 -28 9.30 1.50 1 6 -28 6.90 1.70 -1 6 28 10.00 2.10 0 -6 -28 32.30 3.50 0 -6 28 42.60 4.90 0 6 28 26.30 2.40 0 6 28 29.70 3.20 0 6 -28 27.20 2.90 1 -6 28 9.10 2.10 -1 -6 -28 6.30 2.00 -1 6 -28 6.60 1.80 1 6 28 10.00 2.00 -2 -6 -28 19.40 2.80 2 -6 28 21.20 3.00 2 6 28 22.90 2.80 -2 6 -28 19.40 2.70 -3 -6 -28 1.10 1.40 3 -6 28 2.00 1.50 3 6 28 1.00 1.30 -3 6 -28 1.00 1.40 4 -6 28 18.10 2.40 -4 -6 -28 14.60 2.30 -4 6 -28 15.20 2.20 4 6 28 16.90 2.50 -5 -6 -28 0.60 1.10 5 6 28 1.20 1.10 -5 6 -28 1.30 0.90 -6 -6 -28 1.90 1.00 6 6 28 2.80 0.90 -6 6 -28 1.30 1.10 -9 -7 28 8.70 1.30 -9 -7 28 6.80 1.40 -9 7 28 9.60 1.10 8 -7 -28 20.20 1.80 -8 -7 28 18.40 2.00 -8 -7 28 22.60 2.20 -8 -7 28 20.60 2.10 -8 7 28 18.00 1.90 -8 7 28 19.40 1.90 8 7 -28 15.00 1.80 -8 7 28 19.60 1.90 -7 -7 28 18.00 3.80 7 -7 -28 23.60 2.10 -7 -7 28 17.00 2.20 7 7 -28 17.70 2.00 -7 7 28 21.80 2.70 -7 7 28 18.10 2.00 -7 7 28 19.00 2.20 -6 -7 28 2.30 1.30 -6 -7 28 2.40 1.30 -6 -7 28 2.80 1.60 6 -7 -28 2.50 1.20 -6 -7 28 2.60 1.50 -6 7 28 0.50 1.10 6 7 -28 1.80 1.10 -6 7 28 0.30 1.90 -6 7 28 1.90 1.20 -6 7 28 1.40 1.20 -5 -7 28 0.60 1.30 -5 -7 28 0.40 1.20 -5 -7 28 1.60 1.50 -5 -7 28 0.10 1.40 -5 7 28 0.20 1.10 -5 7 28 0.20 1.20 -5 7 28 0.70 1.20 5 7 -28 1.80 1.10 -4 -7 28 2.10 1.30 -4 -7 28 2.70 1.50 -4 -7 28 2.80 1.50 -4 -7 28 4.50 1.60 4 -7 -28 3.90 1.30 -4 7 28 0.60 1.20 -4 7 28 2.00 1.10 -4 7 28 2.30 1.30 4 7 -28 1.80 1.20 -4 7 28 -0.60 1.30 4 7 -28 -1.30 1.60 -3 -7 28 5.80 1.90 3 -7 -28 6.80 1.30 -3 -7 28 5.30 1.60 -3 -7 28 6.70 1.60 -3 -7 28 7.50 1.80 -3 7 28 7.60 1.50 3 7 -28 6.40 1.50 -3 7 28 6.30 1.40 -3 7 28 3.30 1.80 3 7 -28 7.00 1.50 -3 7 28 6.60 1.60 -2 -7 28 -2.20 1.10 -2 -7 28 -1.90 0.90 -2 -7 28 0.10 1.40 2 -7 -28 0.90 1.60 -2 -7 28 1.70 1.40 2 -7 -28 1.50 1.00 -2 7 28 0.40 1.30 -2 7 28 -0.20 0.90 2 7 -28 -0.30 1.10 1 -7 -28 5.60 2.20 -1 -7 28 2.60 1.90 1 7 -28 -3.10 2.30 -1 7 28 2.70 1.30 1 7 -28 2.40 1.10 1 7 -28 4.50 1.40 -1 7 28 4.50 1.20 0 -7 -28 11.10 2.30 0 -7 28 17.70 2.90 0 7 28 13.70 1.90 0 7 28 13.20 2.30 0 7 -28 12.80 2.00 -1 -7 -28 14.00 2.50 1 -7 28 19.50 2.90 -1 7 -28 14.60 2.10 1 7 28 17.30 2.70 2 -7 28 3.20 1.50 -2 -7 -28 2.90 1.70 2 7 28 3.80 1.50 -2 7 -28 2.80 1.50 3 -7 28 -0.60 1.20 -3 -7 -28 1.00 1.20 3 7 28 -0.30 1.20 -3 7 -28 -1.50 1.90 -3 7 -28 -0.40 1.20 4 -7 28 2.50 2.40 -4 -7 -28 1.10 1.30 4 7 28 1.30 1.20 -4 7 -28 2.40 1.20 5 -7 28 6.10 1.10 -5 -7 -28 3.20 1.20 -5 7 -28 4.70 1.20 5 7 28 7.10 1.40 -6 -7 -28 1.70 1.10 6 7 28 -0.40 0.70 -9 -8 28 -0.90 0.70 -9 -8 28 -1.00 1.00 -8 -8 28 1.80 1.00 -8 -8 28 2.00 1.00 -8 -8 28 2.60 1.00 8 -8 -28 1.00 0.90 -8 8 28 1.50 0.80 8 8 -28 -0.40 1.40 -8 8 28 1.30 0.90 -8 8 28 2.00 0.90 -7 -8 28 0.30 1.20 7 -8 -28 0.40 1.00 -7 -8 28 -1.40 1.00 -7 -8 28 0.10 1.20 -7 8 28 -0.70 0.80 -7 8 28 0.20 1.00 7 8 -28 -1.20 1.20 -7 8 28 0.30 1.00 6 -8 -28 0.80 1.10 -6 -8 28 0.60 1.10 -6 -8 28 -2.00 1.30 -6 -8 28 -0.90 1.10 -6 -8 28 -0.50 1.20 -6 8 28 0.30 1.00 -6 8 28 -0.70 0.90 6 8 -28 0.70 0.90 -6 8 28 0.10 1.00 -5 -8 28 24.70 2.90 -5 -8 28 18.20 2.60 -5 -8 28 25.70 3.20 -5 -8 28 19.10 3.40 5 -8 -28 21.60 2.40 5 8 -28 20.70 2.50 -5 8 28 19.50 2.30 -5 8 28 19.90 2.40 -5 8 28 22.10 2.70 4 -8 -28 4.40 1.20 -4 -8 28 3.60 1.60 -4 -8 28 4.30 1.60 -4 -8 28 3.30 1.50 -4 -8 28 3.80 1.80 -4 8 28 1.60 1.70 -4 8 28 4.20 1.20 4 8 -28 4.00 1.40 -4 8 28 4.10 1.40 -3 -8 28 5.40 1.60 -3 -8 28 4.00 1.70 -3 -8 28 5.80 1.70 -3 -8 28 5.00 1.50 3 -8 -28 5.60 1.30 -3 8 28 3.90 1.40 3 8 -28 4.20 1.50 -3 8 28 5.50 1.40 -2 -8 28 12.30 2.00 -2 -8 28 10.40 1.90 -2 -8 28 11.90 2.40 2 -8 -28 10.90 2.30 -2 -8 28 12.00 2.20 2 8 -28 11.00 1.80 2 8 -28 9.20 1.80 -2 8 28 11.80 1.70 -2 8 28 8.50 1.70 -1 -8 28 20.30 3.00 1 -8 -28 20.80 2.90 -1 -8 28 13.90 2.30 1 8 -28 20.50 2.20 -1 8 28 15.60 2.00 1 8 -28 20.50 2.30 -1 8 28 17.80 2.60 0 -8 -28 60.79 4.80 0 -8 28 68.99 5.10 0 8 28 60.59 3.80 0 8 28 62.89 4.50 0 8 -28 60.09 4.10 1 -8 28 6.20 1.90 -1 -8 -28 4.40 1.70 1 8 28 5.00 1.50 -1 8 -28 6.80 1.90 2 -8 28 22.10 2.90 -2 -8 -28 23.50 2.90 2 8 28 26.40 3.10 -2 8 -28 22.00 2.60 -2 8 -28 29.30 3.50 3 -8 28 5.10 1.70 -3 -8 -28 3.10 1.50 3 8 28 4.80 1.60 -4 -8 -28 9.20 1.80 4 -8 28 13.60 2.10 4 8 28 12.60 2.20 -4 8 -28 8.60 1.60 5 -8 28 1.30 1.60 -5 -8 -28 0.10 1.10 5 8 28 1.60 1.10 -5 8 -28 -0.10 1.00 -6 -8 -28 6.00 1.20 6 8 28 6.30 1.10 -8 -9 28 7.30 1.40 -8 -9 28 10.80 1.70 -8 -9 28 6.50 1.20 8 -9 -28 6.80 1.00 8 9 -28 5.00 1.20 -8 9 28 8.30 1.80 -8 9 28 6.30 1.10 -8 9 28 7.60 1.10 -7 -9 28 9.50 1.60 7 -9 -28 11.80 1.70 -7 -9 28 9.40 1.60 -7 -9 28 8.90 1.60 -7 9 28 10.70 1.70 -7 9 28 9.40 1.50 7 9 -28 8.00 1.30 -7 9 28 8.50 2.20 -6 -9 28 -0.20 1.10 -6 -9 28 0.10 1.20 6 -9 -28 0.40 1.00 -6 -9 28 -0.20 1.10 -6 -9 28 0.90 1.30 6 9 -28 -0.40 0.90 -6 9 28 -2.10 1.10 -6 9 28 -1.10 0.90 -6 9 28 -0.20 0.90 -5 -9 28 3.20 2.10 -5 -9 28 3.30 1.40 5 -9 -28 2.10 1.10 -5 -9 28 2.30 1.50 -5 9 28 1.30 1.30 -5 9 28 2.50 1.30 -5 9 28 2.30 1.10 5 9 -28 2.70 1.20 -4 -9 28 10.10 2.00 -4 -9 28 10.40 2.10 -4 -9 28 10.90 2.20 4 -9 -28 12.90 2.00 -4 -9 28 16.40 2.60 -4 9 28 13.20 2.00 -4 9 28 10.10 1.70 4 9 -28 15.30 2.30 -4 9 28 7.00 1.90 -4 9 28 9.40 1.50 -3 -9 28 31.50 3.00 -3 -9 28 28.00 2.90 3 -9 -28 28.40 2.30 -3 -9 28 29.50 3.40 -3 -9 28 30.90 3.10 -3 9 28 20.60 2.50 -3 9 28 27.80 2.60 3 9 -28 32.90 3.00 -2 -9 28 -0.90 1.10 2 -9 -28 1.10 1.50 -2 -9 28 1.40 1.30 -2 -9 28 1.30 1.50 2 9 -28 0.60 1.20 2 9 -28 -2.80 1.40 -2 9 28 -0.20 1.40 -2 9 28 1.20 0.80 -1 -9 28 -0.90 1.10 1 -9 -28 1.70 1.50 -1 -9 28 -0.20 1.40 -1 9 28 0.90 0.90 1 9 -28 1.80 1.10 -1 9 28 0.70 1.20 1 9 -28 -3.50 1.80 0 -9 28 51.39 4.40 0 -9 -28 37.40 3.80 0 9 28 47.10 3.80 0 9 28 42.50 2.90 1 -9 28 26.70 3.30 -1 -9 -28 18.40 2.60 1 9 28 22.90 2.70 -1 9 -28 15.80 2.30 2 -9 28 20.70 3.20 -2 -9 -28 18.50 2.60 -2 9 -28 21.60 2.80 -2 9 -28 12.80 2.20 2 9 28 29.90 4.20 -3 -9 -28 4.10 1.60 3 -9 28 4.90 1.60 -3 9 -28 5.60 1.40 3 9 28 4.80 1.60 4 -9 28 4.80 1.30 -4 -9 -28 3.80 1.90 -4 9 -28 1.80 1.70 4 9 28 3.90 1.90 -4 9 -28 3.30 1.30 5 -9 28 16.10 1.90 -5 -9 -28 16.20 2.00 -6 -9 -28 1.80 0.70 6 9 28 -0.20 0.70 9 -10 -28 4.40 1.10 -8 -10 28 8.00 1.30 -8 -10 28 4.40 1.20 8 -10 -28 6.80 1.00 -8 -10 28 5.80 1.20 -8 10 28 6.10 1.00 -8 10 28 4.60 1.20 -8 10 28 6.20 1.50 -7 -10 28 -0.30 1.00 7 -10 -28 -0.80 0.90 -7 -10 28 0.20 1.00 -7 -10 28 0.10 1.10 -7 10 28 -1.30 0.80 -7 10 28 -0.60 0.90 -7 10 28 -1.40 0.80 -6 -10 28 -0.10 1.20 -6 -10 28 1.30 1.20 -6 -10 28 0.50 1.30 6 -10 -28 2.60 1.10 -6 -10 28 -0.70 1.20 -6 10 28 0.30 1.00 -6 10 28 -0.40 0.90 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13.30 2.10 -3 -10 -28 4.70 1.50 3 -10 28 5.30 1.50 -3 10 -28 6.30 1.60 -3 10 -28 5.00 1.90 3 10 28 5.10 1.50 -4 -10 -28 7.50 1.70 4 -10 28 9.10 1.70 4 10 28 8.80 1.70 -4 10 -28 6.30 1.60 -5 -10 -28 0.30 0.90 5 -10 28 -1.60 1.00 5 10 28 -0.10 0.90 -6 -10 -28 0.80 0.70 6 10 28 2.20 0.80 -8 -11 28 -0.50 0.80 -8 -11 28 0.00 0.90 8 -11 -28 -1.20 1.30 -8 -11 28 -1.40 0.80 -8 11 28 -1.10 0.70 -8 11 28 -0.70 0.70 -8 11 28 1.90 0.80 -7 -11 28 2.10 1.10 7 -11 -28 0.40 0.90 -7 -11 28 2.20 1.10 -7 11 28 -1.00 0.90 7 11 -28 -0.90 0.90 -7 11 28 2.50 1.10 -7 11 28 0.80 0.80 6 -11 -28 1.40 0.90 -6 -11 28 0.90 1.20 -6 -11 28 0.90 1.20 -6 -11 28 1.30 1.20 -6 -11 28 0.30 1.20 -6 11 28 -0.30 0.80 -6 11 28 -0.60 1.00 6 11 -28 -1.20 0.90 -6 11 28 0.20 1.00 -5 -11 28 4.40 1.50 -5 -11 28 0.80 1.30 -5 -11 28 1.50 1.40 5 -11 -28 3.00 1.20 -5 -11 28 2.10 1.30 -5 11 28 2.30 1.20 5 11 -28 1.20 1.20 -5 11 28 -0.90 0.90 -5 11 28 1.70 1.10 4 -11 -28 10.10 1.40 -4 -11 28 9.60 1.90 -4 -11 28 11.90 2.00 -4 11 28 7.60 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37 1.10 1.00 0 1 37 -1.80 0.90 1 -1 37 4.50 1.40 1 1 37 4.40 1.10 2 -2 -37 6.10 1.10 1 -2 -37 4.90 1.20 -1 -2 37 1.90 1.00 0 -2 -37 13.20 1.70 0 -2 37 20.10 1.90 0 2 37 16.30 2.40 1 -2 37 8.20 1.60 1 2 37 7.10 1.20 2 -3 -37 -0.10 0.90 1 -3 -37 1.50 0.80 0 -3 -37 2.40 1.00 0 -3 37 4.60 1.10 3 -4 -37 -0.90 0.70 2 -4 -37 0.10 0.70 -1 -4 37 0.60 1.00 1 -4 -37 0.50 0.80 0 -4 -37 1.20 1.00 0 -4 37 3.60 1.10 1 -4 37 7.50 1.40 3 -5 -37 0.10 0.90 -2 -5 37 -0.80 1.00 2 -5 -37 -1.30 0.70 1 -5 -37 0.30 0.80 -1 -5 37 -1.70 0.80 0 -5 37 0.60 0.80 0 -5 -37 0.50 0.80 1 -5 37 -0.10 0.70 3 -6 -37 0.40 0.90 2 -6 -37 1.60 0.70 -2 -6 37 0.50 1.00 -1 -6 37 -1.10 0.80 1 -6 -37 0.80 0.80 0 -6 37 1.00 0.90 0 -6 -37 1.80 0.90 3 -7 -37 4.60 1.00 2 -7 -37 1.00 0.70 -2 -7 37 0.50 1.00 -1 -7 37 2.90 0.90 1 -7 -37 3.00 0.90 0 -7 -37 0.30 0.70 0 -7 37 -1.40 0.90 3 -8 -37 -0.20 0.70 2 -8 -37 0.50 0.70 1 -8 -37 -0.60 0.60 0 -8 37 -0.70 0.70 0 -8 -37 0.90 0.60 3 -9 -37 7.40 1.10 1 -9 -37 -0.70 0.70 2 -10 -37 0.80 0.50 1 -10 -37 -0.90 0.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 9092 # start Validation Reply Form _vrf_PLAT213_I ; PROBLEM: Atom C210 has ADP max/min Ratio ..... 4.1 prolat RESPONSE: Thermal motion is reasonable in an aliphatic chain at 150 K ; _vrf_PLAT220_I ; PROBLEM: Non-Solvent Resd11 C Ueq(max)/Ueq(min) Range 8.3 Ratio RESPONSE: Thermal motion is reasonable in an aliphatic chain at 150 K ; _vrf_PLAT242_I ; PROBLEM: Low MainMol Ueq as Compared to Neighbors of C209 Check RESPONSE: Thermal motion is reasonable in an aliphatic chain at 150 K ; # end Validation Reply Form data_SPGHI _database_code_depnum_ccdc_archive 'CCDC 1879470' _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H19 N O3' _chemical_formula_weight 177.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_H-M_alt 'C 2' _space_group_name_Hall 'C 2y' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 9.566(7) _cell_length_b 7.440(6) _cell_length_c 15.911(12) _cell_angle_alpha 90 _cell_angle_beta 101.54(3) _cell_angle_gamma 90 _cell_volume 1109.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 465 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.061 _exptl_crystal_F_000 392 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 0.080 _shelx_estimated_absorpt_T_min 0.984 _shelx_estimated_absorpt_T_max 0.996 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6411 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details sadabs _exptl_absorpt_special_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source ? _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6482 _diffrn_reflns_av_unetI/netI 0.0441 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.613 _diffrn_reflns_theta_max 26.549 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 2286 _reflns_number_gt 1721 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.847 _reflns_Friedel_fraction_max 0.977 _reflns_Friedel_fraction_full 0.996 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.5616P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 588 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.1(8) _chemical_absolute_configuration rm _refine_ls_number_reflns 2286 _refine_ls_number_parameters 131 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1410 _refine_ls_wR_factor_gt 0.1313 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group H12A H 0.811(6) 0.310(8) 0.575(3) 0.080(16) Uiso 1 1 d . . . . . H12B H 0.887(6) 0.449(9) 0.566(4) 0.09(2) Uiso 1 1 d . . . . . H1A H 0.695(4) 0.946(7) 0.636(3) 0.061(13) Uiso 1 1 d . . . . . H1B H 0.634(5) 0.800(6) 0.584(3) 0.052(14) Uiso 1 1 d . . . . . H1C H 0.782(5) 0.784(6) 0.622(3) 0.061(13) Uiso 1 1 d . . . . . O6 O 0.6844(2) 0.1902(3) 0.6378(2) 0.0577(9) Uani 1 1 d . . . . . O12 O 0.8769(3) 0.3435(4) 0.5506(2) 0.0624(9) Uani 1 1 d . . . . . O7 O 0.4526(2) 0.1752(3) 0.6269(2) 0.0669(10) Uani 1 1 d . . . . . N1 N 0.6889(3) 0.8253(4) 0.6301(3) 0.0422(8) Uani 1 1 d . . . . . C5 C 0.5647(4) 0.2604(4) 0.6324(3) 0.0455(10) Uani 1 1 d . . . . . C3 C 0.6591(4) 0.5455(4) 0.7099(3) 0.0450(10) Uani 1 1 d . . . . . H3 H 0.7564 0.5090 0.7070 0.054 Uiso 1 1 calc R U . . . C2 C 0.6522(4) 0.7499(5) 0.7072(3) 0.0511(11) Uani 1 1 d . . . . . H2A H 0.5564 0.7878 0.7106 0.061 Uiso 1 1 calc R U . . . H2B H 0.7170 0.7975 0.7570 0.061 Uiso 1 1 calc R U . . . C4 C 0.5585(4) 0.4649(4) 0.6341(3) 0.0553(12) Uani 1 1 d . . . . . H4A H 0.5819 0.5115 0.5816 0.066 Uiso 1 1 calc R U . . . H4B H 0.4618 0.5020 0.6356 0.066 Uiso 1 1 calc R U . . . C8 C 0.6262(7) 0.4767(7) 0.7935(4) 0.0811(16) Uani 1 1 d . . . . . H8A H 0.5387 0.5332 0.8019 0.097 Uiso 1 1 calc R U . . . H8B H 0.6080 0.3486 0.7875 0.097 Uiso 1 1 calc R U . . . C9 C 0.7372(12) 0.5060(13) 0.8725(5) 0.140(3) Uani 1 1 d . . . . . H9 H 0.7516 0.6359 0.8796 0.169 Uiso 1 1 calc R U . . . C10 C 0.6759(17) 0.4364(16) 0.9499(5) 0.232(7) Uani 1 1 d . . . . . H10A H 0.7346 0.4780 1.0024 0.348 Uiso 1 1 calc R U . . . H10B H 0.6746 0.3074 0.9495 0.348 Uiso 1 1 calc R U . . . H10C H 0.5805 0.4808 0.9457 0.348 Uiso 1 1 calc R U . . . C11 C 0.8741(15) 0.426(3) 0.8677(7) 0.300(14) Uani 1 1 d . . . . . H11A H 0.8610 0.3014 0.8529 0.450 Uiso 1 1 calc R U . . . H11B H 0.9378 0.4373 0.9223 0.450 Uiso 1 1 calc R U . . . H11C H 0.9138 0.4872 0.8248 0.450 Uiso 1 1 calc R U . . . 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 O6 0.0425(14) 0.0205(11) 0.117(3) 0.0037(14) 0.0314(15) -0.0022(11) O12 0.0625(18) 0.0464(18) 0.089(2) -0.0116(18) 0.0412(17) -0.0165(16) O7 0.0427(14) 0.0233(12) 0.142(3) -0.0085(17) 0.0365(16) -0.0071(12) N1 0.0358(15) 0.0183(13) 0.074(3) -0.0022(15) 0.0145(17) -0.0036(12) C5 0.040(2) 0.0199(15) 0.080(3) 0.0009(17) 0.020(2) -0.0059(14) C3 0.049(2) 0.0212(17) 0.070(3) 0.0021(16) 0.025(2) 0.0011(15) C2 0.057(2) 0.0258(16) 0.077(3) -0.0067(18) 0.029(2) -0.0025(16) C4 0.041(2) 0.0216(18) 0.104(4) 0.0047(19) 0.016(2) -0.0008(14) C8 0.124(4) 0.045(3) 0.090(4) 0.004(3) 0.059(4) 0.002(3) C9 0.235(10) 0.123(6) 0.075(4) 0.011(5) 0.061(6) -0.001(8) C10 0.42(2) 0.200(15) 0.096(6) 0.039(6) 0.112(10) 0.019(11) C11 0.215(12) 0.56(4) 0.107(7) 0.009(11) -0.014(8) 0.196(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O6 C5 1.245(4) . ? O12 H12A 0.84(6) . ? O12 H12B 0.82(6) . ? O7 C5 1.234(4) . ? N1 C2 1.455(5) . ? N1 H1A 0.90(5) . ? N1 H1B 0.84(5) . ? N1 H1C 0.97(5) . ? C5 C4 1.523(5) . ? C3 C4 1.509(6) . ? C3 C8 1.516(6) . ? C3 C2 1.522(5) . ? C3 H3 0.9800 . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C8 C9 1.490(11) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 C11 1.453(13) . ? C9 C10 1.556(11) . ? C9 H9 0.9800 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag H12A O12 H12B 101(5) . . ? C2 N1 H1A 109(3) . . ? C2 N1 H1B 116(3) . . ? H1A N1 H1B 109(4) . . ? C2 N1 H1C 112(2) . . ? H1A N1 H1C 106(4) . . ? H1B N1 H1C 104(4) . . ? O7 C5 O6 124.3(3) . . ? O7 C5 C4 118.6(3) . . ? O6 C5 C4 117.1(3) . . ? C4 C3 C8 110.9(4) . . ? C4 C3 C2 111.0(3) . . ? C8 C3 C2 110.3(3) . . ? C4 C3 H3 108.2 . . ? C8 C3 H3 108.2 . . ? C2 C3 H3 108.2 . . ? N1 C2 C3 113.1(3) . . ? N1 C2 H2A 109.0 . . ? C3 C2 H2A 109.0 . . ? N1 C2 H2B 109.0 . . ? C3 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? C3 C4 C5 113.0(4) . . ? C3 C4 H4A 109.0 . . ? C5 C4 H4A 109.0 . . ? C3 C4 H4B 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C9 C8 C3 116.9(5) . . ? C9 C8 H8A 108.1 . . ? C3 C8 H8A 108.1 . . ? C9 C8 H8B 108.1 . . ? C3 C8 H8B 108.1 . . ? H8A C8 H8B 107.3 . . ? C11 C9 C8 113.2(8) . . ? C11 C9 C10 113.1(10) . . ? C8 C9 C10 107.5(9) . . ? C11 C9 H9 107.6 . . ? C8 C9 H9 107.6 . . ? C10 C9 H9 107.6 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C4 C3 C2 N1 -59.3(5) . . . . ? C8 C3 C2 N1 177.4(4) . . . . ? C8 C3 C4 C5 -58.8(5) . . . . ? C2 C3 C4 C5 178.3(3) . . . . ? O7 C5 C4 C3 126.5(4) . . . . ? O6 C5 C4 C3 -52.6(6) . . . . ? C4 C3 C8 C9 164.8(5) . . . . ? C2 C3 C8 C9 -71.9(7) . . . . ? C3 C8 C9 C11 -58.1(12) . . . . ? C3 C8 C9 C10 176.3(7) . . . . ? _refine_diff_density_max 0.191 _refine_diff_density_min -0.130 _refine_diff_density_rms 0.033 _shelx_res_file ; E:\UDAYAB~1\SPGHI_~2\work\123_TEST_UK_0m.res created by SHELXL-2014/7 TITL 123_TEST_UK_0m_a.res in C2 CELL 0.71073 9.5656 7.4401 15.9108 90.000 101.541 90.000 ZERR 4.0000 0.0066 0.0061 0.0124 0.000 0.025 0.000 LATT -7 SYMM -X, Y, -Z SFAC C H N O UNIT 32 76 4 12 MERG 2 FMAP 2 GRID PLAN 5 TEMP 25 SIZE 0.2 0.05 0.05 BOND $H CONF L.S. 20 ACTA WGHT 0.057900 0.561600 FVAR 0.37491 H12A 2 0.810879 0.309835 0.574718 11.00000 0.07994 H12B 2 0.886761 0.448756 0.566173 11.00000 0.09175 H1A 2 0.694661 0.945906 0.635696 11.00000 0.06051 H1B 2 0.633862 0.800067 0.583654 11.00000 0.05247 H1C 2 0.781889 0.784480 0.622094 11.00000 0.06061 O6 4 0.684381 0.190213 0.637803 11.00000 0.04254 0.02046 = 0.11651 0.00369 0.03139 -0.00216 O12 4 0.876939 0.343462 0.550611 11.00000 0.06246 0.04640 = 0.08909 -0.01155 0.04118 -0.01649 O7 4 0.452611 0.175150 0.626870 11.00000 0.04269 0.02330 = 0.14228 -0.00849 0.03645 -0.00706 N1 3 0.688899 0.825274 0.630098 11.00000 0.03576 0.01833 = 0.07405 -0.00225 0.01452 -0.00360 C5 1 0.564699 0.260382 0.632367 11.00000 0.03983 0.01986 = 0.08028 0.00090 0.02037 -0.00592 C3 1 0.659081 0.545532 0.709874 11.00000 0.04928 0.02122 = 0.06992 0.00210 0.02523 0.00113 AFIX 13 H3 2 0.756443 0.508950 0.707026 11.00000 -1.20000 AFIX 0 C2 1 0.652179 0.749866 0.707222 11.00000 0.05739 0.02583 = 0.07669 -0.00672 0.02946 -0.00247 AFIX 23 H2A 2 0.556441 0.787755 0.710623 11.00000 -1.20000 H2B 2 0.717036 0.797466 0.756996 11.00000 -1.20000 AFIX 0 C4 1 0.558497 0.464879 0.634062 11.00000 0.04130 0.02156 = 0.10371 0.00475 0.01608 -0.00079 AFIX 23 H4A 2 0.581908 0.511479 0.581636 11.00000 -1.20000 H4B 2 0.461826 0.501966 0.635603 11.00000 -1.20000 AFIX 0 C8 1 0.626221 0.476668 0.793513 11.00000 0.12367 0.04499 = 0.09050 0.00393 0.05916 0.00181 AFIX 23 H8A 2 0.538668 0.533233 0.801884 11.00000 -1.20000 H8B 2 0.608042 0.348579 0.787514 11.00000 -1.20000 AFIX 0 C9 1 0.737247 0.505950 0.872473 11.00000 0.23549 0.12319 = 0.07510 0.01082 0.06060 -0.00141 AFIX 13 H9 2 0.751618 0.635898 0.879649 11.00000 -1.20000 AFIX 0 C10 1 0.675850 0.436385 0.949941 11.00000 0.42387 0.20010 = 0.09607 0.03900 0.11184 0.01904 AFIX 137 H10A 2 0.734639 0.478036 1.002421 11.00000 -1.50000 H10B 2 0.674564 0.307366 0.949517 11.00000 -1.50000 H10C 2 0.580472 0.480838 0.945674 11.00000 -1.50000 AFIX 0 C11 1 0.874098 0.426176 0.867715 11.00000 0.21541 0.55863 = 0.10718 0.00914 -0.01373 0.19583 AFIX 137 H11A 2 0.861019 0.301365 0.852919 11.00000 -1.50000 H11B 2 0.937840 0.437297 0.922325 11.00000 -1.50000 H11C 2 0.913850 0.487161 0.824758 11.00000 -1.50000 AFIX 0 HKLF 4 REM 123_TEST_UK_0m_a.res in C2 REM R1 = 0.0586 for 1721 Fo > 4sig(Fo) and 0.0790 for all 2286 data REM 131 parameters refined using 1 restraints END WGHT 0.0578 0.5628 REM Highest difference peak 0.191, deepest hole -0.130, 1-sigma level 0.033 Q1 1 0.6703 0.3674 0.8513 11.00000 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-1 19 0.58 1.00 -1 -1 19 1.07 0.71 1 -1 -19 1.70 1.20 -1 1 19 -0.01 0.84 1 1 -19 0.55 1.16 -1 1 19 2.83 0.82 -1 -1 -19 -1.30 0.80 1 -1 19 1.72 0.96 -1 1 -19 -0.25 1.23 1 1 19 0.28 0.88 -4 -2 19 1.48 0.78 4 -2 -19 3.03 1.39 -4 -2 19 0.34 1.00 4 2 -19 0.94 0.89 -4 2 19 2.32 0.74 -4 2 19 2.86 1.09 4 2 -19 2.00 0.90 -2 -2 19 0.57 0.68 -2 -2 19 1.25 1.04 2 -2 -19 0.87 1.19 -2 2 19 -0.06 0.91 2 2 -19 0.93 1.05 0 -2 19 0.26 0.95 0 -2 -19 -1.65 1.16 0 2 19 1.85 0.77 0 2 -19 -0.46 1.10 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 74555 # start Validation Reply Form _vrf_PLAT220_SPGHI ; PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.7 Ratio RESPONSE: High thermal motion is expected at high temperature ; _vrf_PLAT242_SPGHI ; PROBLEM: Low MainMol Ueq as Compared to Neighbors of C9 Check RESPONSE: High thermal motion is expected at high temperature ; # end Validation Reply Form