# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2013scas0087 #EN06955-05 _audit_creation_method SHELXL-2013 _chemical_compound_source AstraZeneca _database_code_depnum_ccdc_archive 'CCDC 969955' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C23 H25 N5 O4 S2), 2(C3 H6 O), H2 O ' _chemical_formula_sum 'C52 H64 N10 O11 S4' _chemical_formula_weight 1133.37 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' S S 0.1246 0.1234 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_perp_dist _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l 0.009345 1 0 1 0.019855 -1 0 -1 0.019719 0 0 -1 0.057325 0 0 1 0.025437 -1 1 -1 0.057325 -1 -1 1 0.041317 0 1 0 0.049208 0 1 -1 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_H-M_alt 'P 21 21 21' _space_group_name_Hall 'P 2ac 2ab' _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+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.6067(5) _cell_length_b 16.4862(12) _cell_length_c 43.712(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5481.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 42714 _cell_measurement_theta_min 2.949 _cell_measurement_theta_max 25.242 _exptl_crystal_description Plate _exptl_crystal_colour Colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.373 _exptl_crystal_F_000 2392 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.060 _exptl_absorpt_coefficient_mu 0.242 _shelx_estimated_absorpt_T_min 0.958 _shelx_estimated_absorpt_T_max 0.986 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ; Jacobson, R. (1998). REQAB. Private communication to the Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_source_power 2.475 _diffrn_source_voltage 45.0 _diffrn_source_current 55.0 _diffrn_source 'Rotating Anode' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_collimation 'Confocal mirrors, VHF Varimax ' _diffrn_detector 'CCD plate' _diffrn_detector_type 'Rigaku HG Saturn724+ (2x2 bin mode)' _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_device 'four-circle \k diffractometer' _diffrn_measurement_device_type 'Rigaku AFC12 (Right)' _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen MicroMesh' _diffrn_reflns_number 42714 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_av_R_equivalents 0.0393 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 2.949 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_point_group_measured_fraction_full 0.970 _reflns_number_total 9609 _reflns_number_gt 9238 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.762 _reflns_Friedel_fraction_max 0.988 _reflns_Friedel_fraction_full 0.965 _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 ; CrystalClear-SM Expert 3.1 (Rigaku, 2013) ; _computing_cell_refinement ; CrystalClear-SM Expert 3.1 (Rigaku, 2013) ; _computing_data_reduction ; CrystalClear-SM Expert 3.1 (Rigaku, 2013) ; _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ; Images generated using CrystalMaker: a crystal and molecular structures program for Mac and Windows. CrystalMaker Software Ltd, Oxford, England (www.crystalmaker.com) ; _computing_publication_material 'WINGX (Farrugia, 2013)' _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^)+(0.0669P)^2^+8.5498P] 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 3711 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.01(2) _chemical_absolute_configuration ad _refine_ls_number_reflns 9609 _refine_ls_number_parameters 703 _refine_ls_number_restraints 675 _refine_ls_R_factor_all 0.0594 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1517 _refine_ls_wR_factor_gt 0.1495 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.083 _refine_ls_shift/su_mean 0.004 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 S101 S 0.3141(2) 0.42438(9) 0.80020(3) 0.0308(3) Uani 1 1 d . U . . . S102 S 0.48681(19) 0.41253(8) 0.90114(3) 0.0248(3) Uani 1 1 d . U . . . O101 O 0.2475(7) 0.4465(3) 0.77023(9) 0.0397(11) Uani 1 1 d . U . . . O102 O 0.4892(7) 0.4484(3) 0.80825(9) 0.0388(10) Uani 1 1 d . U . . . O103 O 0.5181(6) 0.5735(2) 0.91642(8) 0.0338(10) Uani 1 1 d . U . . . O104 O 0.8997(6) 0.6456(3) 0.94030(10) 0.0418(11) Uani 1 1 d . U . . . N101 N 0.2926(7) 0.3261(3) 0.80103(10) 0.0314(11) Uani 1 1 d . U . . . H801 H 0.2528 0.3025 0.7844 0.038 Uiso 1 1 calc R U . . . N102 N 0.3949(6) 0.3109(3) 0.85114(10) 0.0250(10) Uani 1 1 d . U . . . N103 N 0.5963(6) 0.3444(3) 0.95082(10) 0.0235(10) Uani 1 1 d . U . . . N104 N 0.5780(6) 0.4863(3) 0.95515(10) 0.0253(10) Uani 1 1 d . U . . . H804 H 0.6042 0.4825 0.9747 0.030 Uiso 1 1 calc R U . . . N105 N 0.6372(7) 0.7056(3) 0.94974(11) 0.0313(11) Uani 1 1 d . U . . . C101 C -0.0108(9) 0.4428(3) 0.82671(12) 0.0319(13) Uani 1 1 d . U . . . H101 H -0.0530 0.4087 0.8108 0.038 Uiso 1 1 calc R U . . . C102 C -0.1245(9) 0.4719(4) 0.84849(14) 0.0362(14) Uani 1 1 d . U . . . H102 H -0.2455 0.4577 0.8477 0.043 Uiso 1 1 calc R U . . . C103 C -0.0632(9) 0.5219(4) 0.87166(13) 0.0364(14) Uani 1 1 d . U . . . H103 H -0.1419 0.5412 0.8869 0.044 Uiso 1 1 calc R U . . . C104 C 0.1131(10) 0.5439(4) 0.87265(13) 0.0352(14) Uani 1 1 d . U . . . H104 H 0.1536 0.5795 0.8882 0.042 Uiso 1 1 calc R U . . . C105 C 0.2307(9) 0.5140(3) 0.85102(12) 0.0325(13) Uani 1 1 d . U . . . H105 H 0.3518 0.5278 0.8519 0.039 Uiso 1 1 calc R U . . . C106 C 0.1672(9) 0.4635(3) 0.82801(12) 0.0289(12) Uani 1 1 d . U . . . C107 C 0.3323(8) 0.2753(3) 0.82615(11) 0.0236(11) Uani 1 1 d . U . . . C108 C 0.3031(8) 0.1925(4) 0.82305(13) 0.0313(13) Uani 1 1 d . U . . . H108 H 0.2557 0.1704 0.8048 0.038 Uiso 1 1 calc R U . . . C109 C 0.3454(9) 0.1438(4) 0.84754(14) 0.0331(13) Uani 1 1 d . U . . . H109 H 0.3290 0.0867 0.8463 0.040 Uiso 1 1 calc R U . . . C110 C 0.4122(8) 0.1782(4) 0.87401(13) 0.0303(13) Uani 1 1 d . U . . . H110 H 0.4417 0.1450 0.8910 0.036 Uiso 1 1 calc R U . . . C111 C 0.4356(7) 0.2621(3) 0.87539(12) 0.0225(11) Uani 1 1 d . U . . . C112 C 0.4979(7) 0.3065(3) 0.90240(12) 0.0226(11) Uani 1 1 d . U . . . C113 C 0.5599(7) 0.2817(3) 0.93034(12) 0.0239(11) Uani 1 1 d . U . . . C114 C 0.5910(8) 0.1971(3) 0.94124(13) 0.0294(13) Uani 1 1 d . U . . . H11X H 0.4798 0.1736 0.9483 0.044 Uiso 1 1 calc R U . . . H11Y H 0.6756 0.1979 0.9581 0.044 Uiso 1 1 calc R U . . . H11Z H 0.6379 0.1644 0.9244 0.044 Uiso 1 1 calc R U . . . C115 C 0.5605(7) 0.4148(3) 0.93866(11) 0.0246(11) Uani 1 1 d . U . . . C116 C 0.5573(8) 0.5624(3) 0.94313(12) 0.0262(12) Uani 1 1 d . U . . . C117 C 0.5873(8) 0.6316(3) 0.96643(12) 0.0266(12) Uani 1 1 d . U . . . H117 H 0.6906 0.6158 0.9793 0.032 Uiso 1 1 calc R U . . . C118 C 0.4340(9) 0.6452(4) 0.98809(13) 0.0323(13) Uani 1 1 d . U . . . H11A H 0.4756 0.6762 1.0061 0.039 Uiso 1 1 calc R U . . . H11B H 0.3905 0.5921 0.9954 0.039 Uiso 1 1 calc R U . . . C119 C 0.2828(10) 0.6912(4) 0.97311(16) 0.0421(15) Uani 1 1 d . U . . . H11C H 0.2344 0.6593 0.9559 0.051 Uiso 1 1 calc R U . . . H11D H 0.1877 0.7006 0.9882 0.051 Uiso 1 1 calc R U . . . C120 C 0.3536(11) 0.7721(4) 0.96150(16) 0.0455(17) Uani 1 1 d . U . . . H12A H 0.2568 0.8037 0.9522 0.055 Uiso 1 1 calc R U . . . H12B H 0.4014 0.8037 0.9789 0.055 Uiso 1 1 calc R U . . . C121 C 0.4955(10) 0.7584(4) 0.93820(15) 0.0408(15) Uani 1 1 d . U . . . H12C H 0.4433 0.7334 0.9197 0.049 Uiso 1 1 calc R U . . . H12D H 0.5461 0.8114 0.9322 0.049 Uiso 1 1 calc R U . . . C122 C 0.7993(10) 0.7035(4) 0.93611(14) 0.0372(14) Uani 1 1 d . U . . . C123 C 0.8524(11) 0.7742(4) 0.91620(16) 0.0483(18) Uani 1 1 d . U . . . H12E H 0.9791 0.7718 0.9123 0.072 Uiso 1 1 calc R U . . . H12F H 0.8238 0.8251 0.9266 0.072 Uiso 1 1 calc R U . . . H12G H 0.7887 0.7715 0.8967 0.072 Uiso 1 1 calc R U . . . S201 S 1.0488(2) 1.02123(9) 0.94729(3) 0.0279(3) Uani 1 1 d . U . . . S202 S 0.8460(2) 1.01812(9) 0.84674(3) 0.0314(3) Uani 1 1 d . U . . . O201 O 1.1250(6) 1.0064(2) 0.97721(8) 0.0321(9) Uani 1 1 d . U . . . O202 O 0.8762(6) 0.9916(3) 0.94089(9) 0.0350(10) Uani 1 1 d . U . . . O203 O 0.8040(8) 0.8584(3) 0.83664(9) 0.0457(13) Uani 1 1 d . U . . . O204 O 0.8969(7) 0.7445(3) 0.74579(9) 0.0382(11) Uani 1 1 d . U . . . N201 N 1.0599(7) 1.1193(3) 0.94387(10) 0.0291(11) Uani 1 1 d . U . . . H701 H 1.0979 1.1465 0.9599 0.035 Uiso 1 1 calc R U . . . N202 N 0.9512(7) 1.1260(3) 0.89384(10) 0.0260(10) Uani 1 1 d . U . . . N203 N 0.7310(7) 1.0788(3) 0.79614(10) 0.0291(10) Uani 1 1 d . U . . . N204 N 0.7240(7) 0.9368(3) 0.79637(10) 0.0310(11) Uani 1 1 d . U . . . H704 H 0.6859 0.9372 0.7774 0.037 Uiso 1 1 calc R U . . . N205 N 0.8074(7) 0.7234(3) 0.79462(10) 0.0285(10) Uani 1 1 d . U . . . C201 C 1.3736(9) 0.9964(3) 0.92276(12) 0.0303(13) Uani 1 1 d . U . . . H201 H 1.4161 1.0273 0.9395 0.036 Uiso 1 1 calc R U . . . C202 C 1.4902(9) 0.9656(3) 0.90076(14) 0.0341(13) Uani 1 1 d . U . . . H202 H 1.6130 0.9751 0.9026 0.041 Uiso 1 1 calc R U . . . C203 C 1.4255(9) 0.9216(4) 0.87649(14) 0.0368(14) Uani 1 1 d . U . . . H203 H 1.5041 0.9026 0.8612 0.044 Uiso 1 1 calc R U . . . C204 C 1.2496(10) 0.9047(4) 0.87399(13) 0.0361(14) Uani 1 1 d . U . . . H204 H 1.2085 0.8723 0.8575 0.043 Uiso 1 1 calc R U . . . C205 C 1.1304(9) 0.9348(3) 0.89550(12) 0.0314(13) Uani 1 1 d . U . . . H205 H 1.0082 0.9240 0.8936 0.038 Uiso 1 1 calc R U . . . C206 C 1.1936(9) 0.9806(3) 0.91961(12) 0.0284(12) Uani 1 1 d . U . . . C207 C 1.0148(8) 1.1651(3) 0.91778(12) 0.0264(12) Uani 1 1 d . U . . . C208 C 1.0415(8) 1.2493(3) 0.91904(13) 0.0295(12) Uani 1 1 d . U . . . H208 H 1.0866 1.2750 0.9368 0.035 Uiso 1 1 calc R U . . . C209 C 0.9991(9) 1.2928(4) 0.89315(13) 0.0325(13) Uani 1 1 d . U . . . H209 H 1.0164 1.3499 0.8929 0.039 Uiso 1 1 calc R U . . . C210 C 0.9320(8) 1.2548(3) 0.86761(13) 0.0302(13) Uani 1 1 d . U . . . H210 H 0.9019 1.2852 0.8499 0.036 Uiso 1 1 calc R U . . . C211 C 0.9090(8) 1.1707(3) 0.86836(12) 0.0252(11) Uani 1 1 d . U . . . C212 C 0.8441(8) 1.1233(3) 0.84282(12) 0.0264(12) Uani 1 1 d . U . . . C213 C 0.7774(8) 1.1436(3) 0.81451(12) 0.0247(11) Uani 1 1 d . U . . . C214 C 0.7502(9) 1.2271(3) 0.80132(14) 0.0319(13) Uani 1 1 d . U . . . H21M H 0.6892 1.2612 0.8163 0.048 Uiso 1 1 calc R U . . . H21N H 0.6794 1.2231 0.7827 0.048 Uiso 1 1 calc R U . . . H21O H 0.8646 1.2512 0.7964 0.048 Uiso 1 1 calc R U . . . C215 C 0.7603(9) 1.0108(4) 0.81028(12) 0.0287(12) Uani 1 1 d . U . . . C216 C 0.7440(9) 0.8633(3) 0.81057(12) 0.0300(13) Uani 1 1 d . U . . . C217 C 0.6794(8) 0.7903(3) 0.79252(12) 0.0300(12) Uani 1 1 d . U . . . H217 H 0.6695 0.8066 0.7705 0.036 Uiso 1 1 calc R U . . . C218 C 0.4980(9) 0.7630(4) 0.80344(15) 0.0392(14) Uani 1 1 d . U . . . H21A H 0.4206 0.8111 0.8051 0.047 Uiso 1 1 calc R U . . . H21B H 0.4465 0.7262 0.7880 0.047 Uiso 1 1 calc R U . . . C219 C 0.5022(9) 0.7197(4) 0.83420(15) 0.0396(14) Uani 1 1 d . U . . . H21C H 0.3838 0.6983 0.8390 0.047 Uiso 1 1 calc R U . . . H21D H 0.5356 0.7585 0.8505 0.047 Uiso 1 1 calc R U . . . C220 C 0.6340(9) 0.6501(4) 0.83331(14) 0.0358(14) Uani 1 1 d . U . . . H22A H 0.6403 0.6245 0.8538 0.043 Uiso 1 1 calc R U . . . H22B H 0.5930 0.6086 0.8186 0.043 Uiso 1 1 calc R U . . . C221 C 0.8155(9) 0.6787(4) 0.82409(12) 0.0303(13) Uani 1 1 d . U . . . H22C H 0.8639 0.7145 0.8402 0.036 Uiso 1 1 calc R U . . . H22D H 0.8947 0.6314 0.8220 0.036 Uiso 1 1 calc R U . . . C222 C 0.9128(9) 0.7073(4) 0.77047(12) 0.0313(13) Uani 1 1 d . U . . . C223 C 1.0544(11) 0.6434(5) 0.77385(15) 0.050(2) Uani 1 1 d . U . . . H22E H 1.1263 0.6420 0.7553 0.075 Uiso 1 1 calc R U . . . H22F H 0.9996 0.5903 0.7770 0.075 Uiso 1 1 calc R U . . . H22G H 1.1289 0.6567 0.7914 0.075 Uiso 1 1 calc R U . . . O301 O 0.3062(19) 0.9667(7) 0.80275(18) 0.144(4) Uani 1 1 d . U . . . C301 C 0.3359(17) 1.0416(6) 0.7565(2) 0.085(3) Uani 1 1 d . U . . . H30A H 0.2481 1.0851 0.7572 0.127 Uiso 1 1 calc R U . . . H30B H 0.3543 1.0247 0.7353 0.127 Uiso 1 1 calc R U . . . H30C H 0.4470 1.0614 0.7651 0.127 Uiso 1 1 calc R U . . . C302 C 0.2693(17) 0.9676(7) 0.7758(3) 0.091(3) Uani 1 1 d . U . . . C303 C 0.1780(19) 0.9051(7) 0.7601(4) 0.126(6) Uani 1 1 d . U . . . H30D H 0.2597 0.8760 0.7467 0.189 Uiso 1 1 calc R U . . . H30E H 0.0834 0.9289 0.7478 0.189 Uiso 1 1 calc R U . . . H30F H 0.1279 0.8672 0.7750 0.189 Uiso 1 1 calc R U . . . O401 O 0.2170(7) 0.3706(3) 0.98079(12) 0.0501(12) Uani 1 1 d . U . . . C401 C 0.0649(10) 0.4813(5) 1.00348(15) 0.0528(19) Uani 1 1 d . U . . . H40A H 0.1462 0.4749 1.0207 0.079 Uiso 1 1 calc R U . . . H40B H -0.0530 0.4638 1.0097 0.079 Uiso 1 1 calc R U . . . H40C H 0.0613 0.5385 0.9973 0.079 Uiso 1 1 calc R U . . . C402 C 0.1259(8) 0.4310(4) 0.97729(13) 0.0322(13) Uani 1 1 d . U . . . C403 C 0.0662(11) 0.4577(4) 0.94599(14) 0.0480(18) Uani 1 1 d . U . . . H40D H 0.1521 0.4402 0.9307 0.072 Uiso 1 1 calc R U . . . H40E H 0.0560 0.5170 0.9455 0.072 Uiso 1 1 calc R U . . . H40F H -0.0484 0.4334 0.9414 0.072 Uiso 1 1 calc R U . . . O1W O 0.2392(6) 0.1965(3) 0.99064(10) 0.0328(9) Uiso 1 1 d D . . . . H901 H 0.338(5) 0.183(4) 0.9972(16) 0.049 Uiso 1 1 d D U . . . H902 H 0.212(8) 0.245(2) 0.9933(16) 0.049 Uiso 1 1 d D 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 S101 0.0474(9) 0.0287(7) 0.0163(6) 0.0012(5) -0.0019(6) -0.0117(7) S102 0.0361(8) 0.0201(6) 0.0181(6) 0.0012(5) -0.0033(5) -0.0036(6) O101 0.065(3) 0.037(2) 0.0176(19) 0.0057(17) -0.0047(19) -0.012(2) O102 0.049(3) 0.040(2) 0.028(2) -0.0005(18) 0.0000(19) -0.016(2) O103 0.052(3) 0.026(2) 0.0228(19) 0.0039(16) -0.0076(18) -0.001(2) O104 0.043(3) 0.037(3) 0.045(3) 0.000(2) 0.001(2) -0.001(2) N101 0.047(3) 0.030(2) 0.017(2) -0.0031(19) -0.005(2) -0.007(2) N102 0.029(3) 0.026(2) 0.020(2) -0.0015(18) 0.0005(19) -0.003(2) N103 0.029(2) 0.021(2) 0.021(2) -0.0005(17) -0.0011(19) -0.0013(19) N104 0.038(3) 0.020(2) 0.018(2) -0.0005(17) -0.0058(18) -0.003(2) N105 0.049(3) 0.018(2) 0.028(2) 0.0038(19) -0.003(2) 0.000(2) C101 0.048(3) 0.024(3) 0.024(3) 0.003(2) -0.007(2) -0.004(3) C102 0.042(4) 0.029(3) 0.038(3) 0.011(3) -0.003(3) 0.000(3) C103 0.056(4) 0.025(3) 0.028(3) 0.003(2) -0.003(3) 0.012(3) C104 0.060(4) 0.024(3) 0.021(3) 0.001(2) -0.006(3) 0.003(3) C105 0.052(4) 0.019(3) 0.026(3) 0.006(2) -0.011(3) -0.006(3) C106 0.048(3) 0.020(3) 0.019(2) 0.0067(19) -0.006(2) -0.005(2) C107 0.028(3) 0.025(3) 0.018(2) -0.004(2) 0.006(2) -0.002(2) C108 0.037(3) 0.029(3) 0.028(3) -0.008(2) -0.004(2) -0.003(3) C109 0.041(4) 0.020(3) 0.038(3) 0.000(2) -0.001(3) -0.002(3) C110 0.037(3) 0.025(3) 0.029(3) 0.002(2) -0.003(2) 0.001(3) C111 0.026(3) 0.022(3) 0.020(2) -0.001(2) 0.002(2) 0.000(2) C112 0.025(3) 0.022(3) 0.022(2) 0.002(2) 0.002(2) -0.005(2) C113 0.027(3) 0.023(3) 0.022(2) -0.003(2) 0.002(2) -0.002(2) C114 0.039(3) 0.023(3) 0.026(3) 0.000(2) -0.002(2) 0.000(3) C115 0.031(3) 0.025(3) 0.017(2) 0.001(2) 0.000(2) 0.000(2) C116 0.033(3) 0.025(3) 0.021(3) 0.001(2) -0.004(2) -0.001(2) C117 0.040(3) 0.016(3) 0.024(3) 0.003(2) -0.005(2) 0.000(2) C118 0.046(4) 0.024(3) 0.027(3) 0.000(2) 0.001(2) 0.000(3) C119 0.044(4) 0.040(4) 0.042(4) -0.002(3) -0.001(3) 0.011(3) C120 0.058(4) 0.032(3) 0.046(4) 0.003(3) -0.005(3) 0.012(3) C121 0.062(4) 0.024(3) 0.036(3) 0.008(2) -0.007(3) 0.005(3) C122 0.052(4) 0.030(3) 0.030(3) 0.001(2) -0.004(3) -0.008(3) C123 0.067(5) 0.037(4) 0.041(4) 0.004(3) 0.010(3) -0.014(4) S201 0.0418(9) 0.0223(7) 0.0194(6) 0.0016(5) 0.0034(6) -0.0032(6) S202 0.0554(10) 0.0206(7) 0.0183(6) 0.0017(5) -0.0032(6) -0.0034(7) O201 0.050(3) 0.026(2) 0.0205(18) 0.0033(15) 0.0013(18) -0.0002(19) O202 0.043(2) 0.032(2) 0.030(2) 0.0008(17) 0.0065(18) -0.010(2) O203 0.089(4) 0.024(2) 0.024(2) 0.0030(16) -0.016(2) -0.003(2) O204 0.060(3) 0.035(2) 0.0193(19) 0.0062(17) 0.0014(19) 0.010(2) N201 0.045(3) 0.022(2) 0.020(2) -0.0021(18) 0.000(2) -0.002(2) N202 0.038(3) 0.019(2) 0.021(2) -0.0002(17) 0.0018(19) -0.002(2) N203 0.040(3) 0.023(2) 0.025(2) 0.0001(18) 0.000(2) 0.002(2) N204 0.049(3) 0.026(2) 0.018(2) 0.0000(18) -0.005(2) 0.005(2) N205 0.044(3) 0.019(2) 0.022(2) 0.0010(18) -0.004(2) 0.007(2) C201 0.053(4) 0.019(3) 0.019(2) 0.004(2) 0.002(2) -0.003(3) C202 0.043(4) 0.025(3) 0.035(3) 0.004(2) 0.003(3) 0.007(3) C203 0.054(4) 0.028(3) 0.028(3) 0.005(2) 0.005(3) 0.014(3) C204 0.065(4) 0.021(3) 0.023(3) -0.002(2) -0.002(3) 0.011(3) C205 0.049(4) 0.020(3) 0.026(3) 0.004(2) 0.000(2) 0.000(3) C206 0.051(4) 0.015(2) 0.019(2) 0.004(2) 0.007(2) 0.000(3) C207 0.034(3) 0.023(3) 0.022(2) -0.001(2) 0.006(2) 0.001(2) C208 0.035(3) 0.024(3) 0.029(3) -0.004(2) 0.002(2) -0.002(2) C209 0.045(4) 0.021(3) 0.032(3) 0.003(2) -0.001(3) -0.001(3) C210 0.041(3) 0.022(3) 0.027(3) 0.004(2) -0.002(2) -0.002(2) C211 0.029(3) 0.024(3) 0.023(3) 0.003(2) 0.004(2) 0.001(2) C212 0.032(3) 0.023(3) 0.025(2) -0.001(2) 0.006(2) -0.001(2) C213 0.028(3) 0.023(3) 0.023(3) 0.000(2) 0.007(2) -0.002(2) C214 0.041(3) 0.026(3) 0.029(3) 0.003(2) -0.005(3) 0.000(3) C215 0.043(4) 0.024(3) 0.019(2) 0.001(2) 0.003(2) 0.003(3) C216 0.044(4) 0.024(3) 0.022(3) 0.001(2) -0.001(2) 0.006(3) C217 0.042(3) 0.024(3) 0.024(3) 0.003(2) -0.003(2) 0.008(2) C218 0.041(4) 0.034(3) 0.043(3) -0.001(3) -0.006(3) 0.004(3) C219 0.037(4) 0.037(3) 0.045(3) 0.006(3) 0.004(3) -0.002(3) C220 0.050(4) 0.023(3) 0.035(3) 0.002(2) 0.001(3) -0.001(3) C221 0.049(4) 0.025(3) 0.018(2) 0.002(2) 0.001(2) 0.008(3) C222 0.049(4) 0.028(3) 0.017(2) -0.001(2) -0.002(2) 0.003(3) C223 0.068(5) 0.050(4) 0.032(3) 0.011(3) 0.014(3) 0.031(4) O301 0.230(12) 0.145(9) 0.057(4) -0.013(5) 0.021(6) -0.040(9) C301 0.113(9) 0.063(6) 0.079(6) -0.002(4) -0.012(6) 0.024(5) C302 0.099(8) 0.091(7) 0.083(7) 0.023(5) -0.041(6) 0.007(6) C303 0.111(10) 0.060(6) 0.207(14) 0.031(7) -0.092(10) -0.019(6) O401 0.046(3) 0.038(3) 0.067(3) 0.018(2) -0.001(2) 0.002(2) C401 0.052(4) 0.079(5) 0.028(3) -0.002(3) 0.004(3) -0.001(4) C402 0.034(3) 0.029(3) 0.033(3) 0.007(2) 0.002(2) -0.008(3) C403 0.070(5) 0.045(4) 0.029(3) -0.005(3) -0.008(3) 0.014(4) _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 S101 O102 1.433(5) . ? S101 O101 1.451(4) . ? S101 N101 1.630(5) . ? S101 C106 1.773(6) . ? S102 C115 1.734(5) . ? S102 C112 1.750(5) . ? O103 C116 1.219(6) . ? O104 C122 1.236(8) . ? N101 C107 1.413(7) . ? N102 C107 1.328(7) . ? N102 C111 1.366(7) . ? N103 C115 1.305(7) . ? N103 C113 1.396(7) . ? N104 C116 1.369(7) . ? N104 C115 1.388(7) . ? N105 C122 1.370(9) . ? N105 C117 1.472(7) . ? N105 C121 1.474(8) . ? C101 C102 1.373(9) . ? C101 C106 1.398(10) . ? C102 C103 1.387(9) . ? C103 C104 1.390(10) . ? C104 C105 1.391(9) . ? C105 C106 1.392(8) . ? C107 C108 1.390(8) . ? C108 C109 1.377(9) . ? C109 C110 1.385(8) . ? C110 C111 1.396(8) . ? C111 C112 1.468(7) . ? C112 C113 1.372(7) . ? C113 C114 1.491(8) . ? C116 C117 1.547(7) . ? C117 C118 1.519(8) . ? C118 C119 1.525(9) . ? C119 C120 1.524(10) . ? C120 C121 1.501(10) . ? C122 C123 1.509(9) . ? S201 O202 1.428(5) . ? S201 O201 1.451(4) . ? S201 N201 1.626(5) . ? S201 C206 1.768(6) . ? S202 C215 1.726(6) . ? S202 C212 1.742(6) . ? O203 C216 1.231(7) . ? O204 C222 1.247(7) . ? N201 C207 1.410(7) . ? N202 C207 1.320(7) . ? N202 C211 1.373(7) . ? N203 C215 1.299(7) . ? N203 C213 1.382(7) . ? N204 C216 1.369(7) . ? N204 C215 1.392(8) . ? N205 C222 1.352(8) . ? N205 C217 1.474(7) . ? N205 C221 1.486(7) . ? C201 C206 1.400(9) . ? C201 C202 1.403(9) . ? C202 C203 1.376(9) . ? C203 C204 1.371(10) . ? C204 C205 1.397(9) . ? C205 C206 1.383(8) . ? C207 C208 1.405(8) . ? C208 C209 1.378(8) . ? C209 C210 1.378(8) . ? C210 C211 1.399(8) . ? C211 C212 1.449(8) . ? C212 C213 1.379(8) . ? C213 C214 1.506(8) . ? C216 C217 1.521(8) . ? C217 C218 1.528(10) . ? C218 C219 1.523(9) . ? C219 C220 1.524(9) . ? C220 C221 1.513(10) . ? C222 C223 1.514(9) . ? O301 C302 1.213(12) . ? C301 C302 1.565(15) . ? C302 C303 1.418(16) . ? O401 C402 1.223(8) . ? C401 C402 1.489(9) . ? C402 C403 1.507(8) . ? 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 O102 S101 O101 118.5(3) . . ? O102 S101 N101 111.3(3) . . ? O101 S101 N101 103.6(2) . . ? O102 S101 C106 108.4(3) . . ? O101 S101 C106 107.9(3) . . ? N101 S101 C106 106.5(3) . . ? C115 S102 C112 88.6(3) . . ? C107 N101 S101 125.8(4) . . ? C107 N102 C111 117.4(5) . . ? C115 N103 C113 110.9(4) . . ? C116 N104 C115 124.6(4) . . ? C122 N105 C117 115.3(5) . . ? C122 N105 C121 121.6(5) . . ? C117 N105 C121 118.1(5) . . ? C102 C101 C106 119.8(6) . . ? C101 C102 C103 120.2(7) . . ? C102 C103 C104 120.1(6) . . ? C103 C104 C105 120.5(6) . . ? C106 C105 C104 118.7(6) . . ? C105 C106 C101 120.8(6) . . ? C105 C106 S101 119.7(5) . . ? C101 C106 S101 119.6(4) . . ? N102 C107 C108 124.8(5) . . ? N102 C107 N101 117.0(5) . . ? C108 C107 N101 118.1(5) . . ? C109 C108 C107 117.4(5) . . ? C108 C109 C110 119.8(5) . . ? C109 C110 C111 119.3(5) . . ? N102 C111 C110 121.4(5) . . ? N102 C111 C112 113.8(5) . . ? C110 C111 C112 124.8(5) . . ? C113 C112 C111 132.7(5) . . ? C113 C112 S102 110.1(4) . . ? C111 C112 S102 117.2(4) . . ? C112 C113 N103 114.7(5) . . ? C112 C113 C114 128.2(5) . . ? N103 C113 C114 117.2(5) . . ? N103 C115 N104 121.6(5) . . ? N103 C115 S102 115.7(4) . . ? N104 C115 S102 122.7(4) . . ? O103 C116 N104 122.3(5) . . ? O103 C116 C117 123.7(5) . . ? N104 C116 C117 114.0(4) . . ? N105 C117 C118 112.6(5) . . ? N105 C117 C116 108.9(4) . . ? C118 C117 C116 114.0(5) . . ? C117 C118 C119 112.6(5) . . ? C120 C119 C118 108.1(6) . . ? C121 C120 C119 110.4(5) . . ? N105 C121 C120 112.5(5) . . ? O104 C122 N105 120.7(6) . . ? O104 C122 C123 121.1(7) . . ? N105 C122 C123 118.2(6) . . ? O202 S201 O201 119.1(3) . . ? O202 S201 N201 111.7(3) . . ? O201 S201 N201 103.3(2) . . ? O202 S201 C206 108.0(3) . . ? O201 S201 C206 107.7(3) . . ? N201 S201 C206 106.3(3) . . ? C215 S202 C212 88.6(3) . . ? C207 N201 S201 126.4(4) . . ? C207 N202 C211 117.8(5) . . ? C215 N203 C213 110.2(5) . . ? C216 N204 C215 123.8(5) . . ? C222 N205 C217 119.3(5) . . ? C222 N205 C221 123.7(5) . . ? C217 N205 C221 116.9(5) . . ? C206 C201 C202 118.9(6) . . ? C203 C202 C201 119.5(7) . . ? C204 C203 C202 121.1(6) . . ? C203 C204 C205 120.5(6) . . ? C206 C205 C204 118.7(6) . . ? C205 C206 C201 121.1(6) . . ? C205 C206 S201 120.8(5) . . ? C201 C206 S201 118.1(4) . . ? N202 C207 C208 124.5(5) . . ? N202 C207 N201 118.0(5) . . ? C208 C207 N201 117.5(5) . . ? C209 C208 C207 116.6(5) . . ? C208 C209 C210 121.1(5) . . ? C209 C210 C211 118.5(5) . . ? N202 C211 C210 121.4(5) . . ? N202 C211 C212 114.6(5) . . ? C210 C211 C212 124.0(5) . . ? C213 C212 C211 133.3(5) . . ? C213 C212 S202 109.4(4) . . ? C211 C212 S202 117.3(4) . . ? C212 C213 N203 115.3(5) . . ? C212 C213 C214 128.0(5) . . ? N203 C213 C214 116.7(5) . . ? N203 C215 N204 121.0(5) . . ? N203 C215 S202 116.4(4) . . ? N204 C215 S202 122.6(4) . . ? O203 C216 N204 121.3(5) . . ? O203 C216 C217 123.2(5) . . ? N204 C216 C217 115.4(5) . . ? N205 C217 C216 110.3(5) . . ? N205 C217 C218 110.9(5) . . ? C216 C217 C218 111.3(5) . . ? C219 C218 C217 113.3(5) . . ? C218 C219 C220 110.1(5) . . ? C221 C220 C219 111.9(5) . . ? N205 C221 C220 110.3(5) . . ? O204 C222 N205 121.5(6) . . ? O204 C222 C223 119.7(5) . . ? N205 C222 C223 118.8(5) . . ? O301 C302 C303 124.9(13) . . ? O301 C302 C301 117.2(12) . . ? C303 C302 C301 117.8(10) . . ? O401 C402 C401 122.3(6) . . ? O401 C402 C403 121.5(6) . . ? C401 C402 C403 116.2(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N101 H801 O204 0.88 1.99 2.842(6) 163.6 4_646 N104 H804 O201 0.88 2.12 2.981(6) 167.3 3_467 C114 H11X O1W 0.98 2.63 3.438(8) 140.0 . N201 H701 O1W 0.88 1.91 2.767(6) 164.8 1_665 N204 H704 O101 0.88 2.15 2.924(6) 146.9 4_656 C205 H205 S202 0.95 2.85 3.333(6) 112.6 . C214 H21O O204 0.98 2.59 3.395(8) 139.4 4_756 C221 H22C O203 0.99 2.42 3.014(7) 118.0 . C301 H30B O102 0.98 2.57 3.486(12) 155.0 4_656 C301 H30C N203 0.98 2.57 3.522(13) 164.7 . C303 H30E O101 0.98 2.65 3.564(13) 154.6 4_556 C401 H40A O202 0.98 2.49 3.423(9) 159.8 3_467 C401 H40B O201 0.98 2.56 3.457(9) 151.6 3_367 C403 H40D S102 0.98 2.89 3.826(8) 160.0 . C403 H40E O104 0.98 2.44 3.356(9) 154.9 1_455 O1W H902 O401 0.83(3) 2.15(4) 2.907(6) 152(7) . _refine_diff_density_max 1.392 _refine_diff_density_min -0.552 _refine_diff_density_rms 0.073 _shelxl_version_number 2013-3 _shelx_res_file ; TITL 2013scas0087 in P2(1)2(1)2(1) CELL 0.71073 7.6067 16.4862 43.7119 90.000 90.000 90.000 ZERR 4.00 0.0005 0.0012 0.0031 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S O N UNIT 208 256 16 44 40 MERG 2 SHEL 7 0.84 DFIX 0.84 O1W H901 O1W H902 DFIX 1.4 H901 H902 FMAP 2 DELU SIMU PLAN 20 SIZE 0.060 0.070 0.180 ACTA L.S. 5 HTAB EQIV $1 -x+1, y-1/2, -z+3/2 HTAB N101 O204_$1 EQIV $2 x-1/2, -y+3/2, -z+2 HTAB N104 O201_$2 HTAB C114 O1W EQIV $3 x+1, y+1, z HTAB N201 O1W_$3 EQIV $4 -x+1, y+1/2, -z+3/2 HTAB N204 O101_$4 HTAB C205 S202 EQIV $5 -x+2, y+1/2, -z+3/2 HTAB C214 O204_$5 HTAB C221 O203 HTAB C301 O102_$4 HTAB C301 N203 EQIV $6 -x, y+1/2, -z+3/2 HTAB C303 O101_$6 HTAB C401 O202_$2 EQIV $7 x-3/2, -y+3/2, -z+2 HTAB C401 O201_$7 HTAB C403 S102 EQIV $8 x-1, y, z HTAB C403 O104_$8 HTAB O1W O401 TEMP -173.00 WGHT 0.066900 8.549800 FVAR 2.87539 MOLE 1 S101 3 0.314142 0.424379 0.800199 11.00000 0.04740 0.02870 = 0.01626 0.00116 -0.00194 -0.01168 S102 3 0.486807 0.412532 0.901144 11.00000 0.03609 0.02011 = 0.01809 0.00115 -0.00331 -0.00356 O101 4 0.247503 0.446457 0.770228 11.00000 0.06472 0.03679 = 0.01759 0.00573 -0.00466 -0.01243 O102 4 0.489158 0.448449 0.808248 11.00000 0.04925 0.03960 = 0.02763 -0.00053 0.00000 -0.01591 O103 4 0.518066 0.573529 0.916419 11.00000 0.05247 0.02622 = 0.02281 0.00388 -0.00759 -0.00144 O104 4 0.899657 0.645620 0.940298 11.00000 0.04272 0.03746 = 0.04520 -0.00015 0.00053 -0.00146 N101 5 0.292625 0.326061 0.801030 11.00000 0.04726 0.02969 = 0.01712 -0.00315 -0.00524 -0.00707 AFIX 43 H801 2 0.252774 0.302478 0.784354 11.00000 -1.20000 AFIX 0 N102 5 0.394881 0.310855 0.851145 11.00000 0.02872 0.02624 = 0.02018 -0.00146 0.00049 -0.00259 N103 5 0.596278 0.344425 0.950822 11.00000 0.02891 0.02056 = 0.02089 -0.00049 -0.00111 -0.00127 N104 5 0.577963 0.486314 0.955149 11.00000 0.03773 0.02008 = 0.01806 -0.00053 -0.00577 -0.00298 AFIX 43 H804 2 0.604215 0.482470 0.974702 11.00000 -1.20000 AFIX 0 N105 5 0.637170 0.705631 0.949738 11.00000 0.04880 0.01756 = 0.02768 0.00375 -0.00312 -0.00042 C101 1 -0.010831 0.442810 0.826707 11.00000 0.04764 0.02434 = 0.02386 0.00345 -0.00669 -0.00380 AFIX 43 H101 2 -0.052997 0.408719 0.810795 11.00000 -1.20000 AFIX 0 C102 1 -0.124539 0.471878 0.848486 11.00000 0.04158 0.02885 = 0.03807 0.01064 -0.00324 0.00017 AFIX 43 H102 2 -0.245501 0.457699 0.847684 11.00000 -1.20000 AFIX 0 C103 1 -0.063244 0.521908 0.871664 11.00000 0.05617 0.02481 = 0.02815 0.00285 -0.00297 0.01245 AFIX 43 H103 2 -0.141933 0.541207 0.886890 11.00000 -1.20000 AFIX 0 C104 1 0.113059 0.543851 0.872652 11.00000 0.06048 0.02399 = 0.02098 0.00069 -0.00619 0.00304 AFIX 43 H104 2 0.153586 0.579478 0.888210 11.00000 -1.20000 AFIX 0 C105 1 0.230655 0.514023 0.851021 11.00000 0.05182 0.01939 = 0.02615 0.00607 -0.01082 -0.00551 AFIX 43 H105 2 0.351786 0.527842 0.851938 11.00000 -1.20000 AFIX 0 C106 1 0.167229 0.463531 0.828014 11.00000 0.04775 0.02036 = 0.01857 0.00671 -0.00622 -0.00547 C107 1 0.332275 0.275309 0.826150 11.00000 0.02762 0.02543 = 0.01777 -0.00427 0.00578 -0.00207 C108 1 0.303065 0.192510 0.823052 11.00000 0.03696 0.02926 = 0.02768 -0.00760 -0.00380 -0.00324 AFIX 43 H108 2 0.255709 0.170403 0.804752 11.00000 -1.20000 AFIX 0 C109 1 0.345441 0.143768 0.847541 11.00000 0.04089 0.02026 = 0.03802 0.00014 -0.00143 -0.00206 AFIX 43 H109 2 0.328963 0.086745 0.846287 11.00000 -1.20000 AFIX 0 C110 1 0.412167 0.178164 0.874008 11.00000 0.03675 0.02534 = 0.02893 0.00186 -0.00303 0.00062 AFIX 43 H110 2 0.441686 0.145035 0.891032 11.00000 -1.20000 AFIX 0 C111 1 0.435575 0.262099 0.875391 11.00000 0.02557 0.02199 = 0.01983 -0.00129 0.00199 -0.00034 C112 1 0.497933 0.306547 0.902398 11.00000 0.02473 0.02156 = 0.02158 0.00185 0.00210 -0.00540 C113 1 0.559869 0.281659 0.930345 11.00000 0.02663 0.02298 = 0.02215 -0.00308 0.00163 -0.00216 C114 1 0.590960 0.197143 0.941240 11.00000 0.03931 0.02323 = 0.02557 -0.00006 -0.00163 0.00019 AFIX 137 H11X 2 0.479827 0.173645 0.948317 11.00000 -1.50000 H11Y 2 0.675564 0.197881 0.958145 11.00000 -1.50000 H11Z 2 0.637919 0.164366 0.924416 11.00000 -1.50000 AFIX 0 C115 1 0.560464 0.414805 0.938664 11.00000 0.03126 0.02535 = 0.01727 0.00106 0.00038 -0.00031 C116 1 0.557263 0.562376 0.943134 11.00000 0.03251 0.02484 = 0.02121 0.00084 -0.00419 -0.00103 C117 1 0.587299 0.631615 0.966434 11.00000 0.03968 0.01594 = 0.02429 0.00258 -0.00476 -0.00037 AFIX 13 H117 2 0.690578 0.615758 0.979263 11.00000 -1.20000 AFIX 0 C118 1 0.433999 0.645238 0.988089 11.00000 0.04587 0.02407 = 0.02702 0.00009 0.00132 0.00041 AFIX 23 H11A 2 0.475579 0.676152 1.006107 11.00000 -1.20000 H11B 2 0.390501 0.592058 0.995394 11.00000 -1.20000 AFIX 0 C119 1 0.282844 0.691212 0.973106 11.00000 0.04408 0.04041 = 0.04189 -0.00229 -0.00118 0.01115 AFIX 23 H11C 2 0.234371 0.659282 0.955878 11.00000 -1.20000 H11D 2 0.187702 0.700560 0.988152 11.00000 -1.20000 AFIX 0 C120 1 0.353612 0.772051 0.961497 11.00000 0.05809 0.03231 = 0.04613 0.00342 -0.00507 0.01187 AFIX 23 H12A 2 0.256812 0.803699 0.952185 11.00000 -1.20000 H12B 2 0.401428 0.803675 0.978860 11.00000 -1.20000 AFIX 0 C121 1 0.495512 0.758382 0.938199 11.00000 0.06214 0.02405 = 0.03635 0.00779 -0.00707 0.00510 AFIX 23 H12C 2 0.443255 0.733396 0.919720 11.00000 -1.20000 H12D 2 0.546104 0.811360 0.932183 11.00000 -1.20000 AFIX 0 C122 1 0.799296 0.703542 0.936111 11.00000 0.05215 0.02962 = 0.02993 0.00054 -0.00400 -0.00831 C123 1 0.852370 0.774179 0.916196 11.00000 0.06672 0.03732 = 0.04076 0.00400 0.01033 -0.01404 AFIX 137 H12E 2 0.979131 0.771836 0.912290 11.00000 -1.50000 H12F 2 0.823763 0.825110 0.926631 11.00000 -1.50000 H12G 2 0.788684 0.771467 0.896735 11.00000 -1.50000 AFIX 0 MOLE 2 S201 3 1.048796 1.021230 0.947289 11.00000 0.04180 0.02232 = 0.01944 0.00163 0.00339 -0.00322 S202 3 0.846013 1.018122 0.846741 11.00000 0.05537 0.02064 = 0.01830 0.00166 -0.00322 -0.00341 O201 4 1.124961 1.006377 0.977205 11.00000 0.05030 0.02559 = 0.02051 0.00328 0.00131 -0.00020 O202 4 0.876185 0.991634 0.940894 11.00000 0.04282 0.03247 = 0.02980 0.00084 0.00646 -0.01028 O203 4 0.804032 0.858358 0.836639 11.00000 0.08916 0.02424 = 0.02374 0.00302 -0.01631 -0.00271 O204 4 0.896947 0.744533 0.745790 11.00000 0.05984 0.03542 = 0.01929 0.00616 0.00141 0.01007 N201 5 1.059930 1.119324 0.943873 11.00000 0.04490 0.02248 = 0.02000 -0.00207 0.00004 -0.00220 AFIX 43 H701 2 1.097872 1.146532 0.959885 11.00000 -1.20000 AFIX 0 N202 5 0.951193 1.126003 0.893840 11.00000 0.03822 0.01862 = 0.02106 -0.00023 0.00184 -0.00229 N203 5 0.730986 1.078835 0.796137 11.00000 0.04029 0.02257 = 0.02456 0.00011 0.00030 0.00238 N204 5 0.723967 0.936764 0.796373 11.00000 0.04944 0.02578 = 0.01788 -0.00001 -0.00524 0.00524 AFIX 43 H704 2 0.685911 0.937165 0.777362 11.00000 -1.20000 AFIX 0 N205 5 0.807396 0.723404 0.794621 11.00000 0.04359 0.01930 = 0.02246 0.00104 -0.00439 0.00687 C201 1 1.373645 0.996357 0.922764 11.00000 0.05312 0.01892 = 0.01883 0.00351 0.00166 -0.00288 AFIX 43 H201 2 1.416118 1.027344 0.939531 11.00000 -1.20000 AFIX 0 C202 1 1.490242 0.965625 0.900757 11.00000 0.04258 0.02479 = 0.03492 0.00416 0.00279 0.00686 AFIX 43 H202 2 1.612966 0.975131 0.902597 11.00000 -1.20000 AFIX 0 C203 1 1.425550 0.921609 0.876485 11.00000 0.05384 0.02805 = 0.02842 0.00457 0.00527 0.01422 AFIX 43 H203 2 1.504146 0.902588 0.861195 11.00000 -1.20000 AFIX 0 C204 1 1.249608 0.904738 0.873993 11.00000 0.06454 0.02083 = 0.02303 -0.00167 -0.00194 0.01051 AFIX 43 H204 2 1.208453 0.872349 0.857506 11.00000 -1.20000 AFIX 0 C205 1 1.130398 0.934784 0.895497 11.00000 0.04877 0.01958 = 0.02577 0.00354 0.00028 0.00002 AFIX 43 H205 2 1.008222 0.923952 0.893596 11.00000 -1.20000 AFIX 0 C206 1 1.193635 0.980607 0.919611 11.00000 0.05054 0.01508 = 0.01946 0.00444 0.00696 -0.00024 C207 1 1.014760 1.165052 0.917775 11.00000 0.03401 0.02284 = 0.02227 -0.00094 0.00572 0.00132 C208 1 1.041506 1.249298 0.919037 11.00000 0.03491 0.02431 = 0.02920 -0.00380 0.00166 -0.00219 AFIX 43 H208 2 1.086575 1.274990 0.936839 11.00000 -1.20000 AFIX 0 C209 1 0.999070 1.292786 0.893149 11.00000 0.04535 0.02063 = 0.03160 0.00271 -0.00144 -0.00123 AFIX 43 H209 2 1.016374 1.349851 0.892907 11.00000 -1.20000 AFIX 0 C210 1 0.931954 1.254847 0.867613 11.00000 0.04104 0.02224 = 0.02717 0.00440 -0.00214 -0.00177 AFIX 43 H210 2 0.901940 1.285176 0.849887 11.00000 -1.20000 AFIX 0 C211 1 0.908962 1.170656 0.868356 11.00000 0.02938 0.02365 = 0.02262 0.00265 0.00431 0.00079 C212 1 0.844137 1.123286 0.842823 11.00000 0.03205 0.02278 = 0.02450 -0.00106 0.00639 -0.00051 C213 1 0.777358 1.143593 0.814509 11.00000 0.02818 0.02326 = 0.02274 -0.00004 0.00660 -0.00158 C214 1 0.750246 1.227063 0.801323 11.00000 0.04100 0.02611 = 0.02873 0.00305 -0.00528 0.00013 AFIX 137 H21M 2 0.689181 1.261161 0.816301 11.00000 -1.50000 H21N 2 0.679362 1.223124 0.782661 11.00000 -1.50000 H21O 2 0.864554 1.251218 0.796428 11.00000 -1.50000 AFIX 0 C215 1 0.760348 1.010844 0.810283 11.00000 0.04312 0.02449 = 0.01860 0.00128 0.00320 0.00346 C216 1 0.743988 0.863332 0.810567 11.00000 0.04427 0.02401 = 0.02162 0.00117 -0.00080 0.00583 C217 1 0.679438 0.790300 0.792517 11.00000 0.04216 0.02360 = 0.02418 0.00316 -0.00289 0.00822 AFIX 13 H217 2 0.669462 0.806555 0.770545 11.00000 -1.20000 AFIX 0 C218 1 0.498037 0.763007 0.803442 11.00000 0.04075 0.03370 = 0.04301 -0.00060 -0.00562 0.00440 AFIX 23 H21A 2 0.420593 0.811074 0.805075 11.00000 -1.20000 H21B 2 0.446542 0.726184 0.787958 11.00000 -1.20000 AFIX 0 C219 1 0.502189 0.719676 0.834200 11.00000 0.03689 0.03668 = 0.04510 0.00618 0.00354 -0.00234 AFIX 23 H21C 2 0.383783 0.698264 0.839013 11.00000 -1.20000 H21D 2 0.535597 0.758513 0.850466 11.00000 -1.20000 AFIX 0 C220 1 0.634028 0.650148 0.833306 11.00000 0.04999 0.02276 = 0.03472 0.00216 0.00093 -0.00068 AFIX 23 H22A 2 0.640272 0.624538 0.853763 11.00000 -1.20000 H22B 2 0.593005 0.608635 0.818581 11.00000 -1.20000 AFIX 0 C221 1 0.815539 0.678673 0.824088 11.00000 0.04859 0.02469 = 0.01754 0.00225 0.00108 0.00799 AFIX 23 H22C 2 0.863895 0.714538 0.840186 11.00000 -1.20000 H22D 2 0.894741 0.631355 0.821966 11.00000 -1.20000 AFIX 0 C222 1 0.912793 0.707345 0.770467 11.00000 0.04903 0.02750 = 0.01739 -0.00075 -0.00151 0.00341 C223 1 1.054397 0.643448 0.773848 11.00000 0.06837 0.04957 = 0.03159 0.01143 0.01441 0.03140 AFIX 137 H22E 2 1.126344 0.642003 0.755258 11.00000 -1.50000 H22F 2 0.999616 0.590310 0.777027 11.00000 -1.50000 H22G 2 1.128899 0.656666 0.791446 11.00000 -1.50000 AFIX 0 MOLE 3 O301 4 0.306159 0.966668 0.802748 11.00000 0.23015 0.14545 = 0.05701 -0.01317 0.02073 -0.04023 C301 1 0.335875 1.041614 0.756542 11.00000 0.11267 0.06281 = 0.07909 -0.00199 -0.01190 0.02387 AFIX 137 H30A 2 0.248053 1.085070 0.757214 11.00000 -1.50000 H30B 2 0.354253 1.024729 0.735285 11.00000 -1.50000 H30C 2 0.446981 1.061381 0.765099 11.00000 -1.50000 AFIX 0 C302 1 0.269329 0.967600 0.775752 11.00000 0.09899 0.09072 = 0.08267 0.02312 -0.04072 0.00736 C303 1 0.178046 0.905121 0.760124 11.00000 0.11080 0.05981 = 0.20668 0.03078 -0.09223 -0.01863 AFIX 137 H30D 2 0.259747 0.876046 0.746698 11.00000 -1.50000 H30E 2 0.083395 0.928893 0.747838 11.00000 -1.50000 H30F 2 0.127896 0.867232 0.775033 11.00000 -1.50000 AFIX 0 MOLE 4 O401 4 0.216979 0.370560 0.980795 11.00000 0.04599 0.03756 = 0.06678 0.01782 -0.00053 0.00195 C401 1 0.064907 0.481337 1.003482 11.00000 0.05178 0.07855 = 0.02795 -0.00183 0.00387 -0.00120 AFIX 137 H40A 2 0.146211 0.474854 1.020701 11.00000 -1.50000 H40B 2 -0.052974 0.463844 1.009671 11.00000 -1.50000 H40C 2 0.061339 0.538468 0.997321 11.00000 -1.50000 AFIX 0 C402 1 0.125886 0.430975 0.977286 11.00000 0.03413 0.02946 = 0.03289 0.00681 0.00165 -0.00762 C403 1 0.066150 0.457711 0.945990 11.00000 0.07029 0.04521 = 0.02860 -0.00515 -0.00766 0.01362 AFIX 137 H40D 2 0.152095 0.440163 0.930655 11.00000 -1.50000 H40E 2 0.055967 0.516957 0.945543 11.00000 -1.50000 H40F 2 -0.048447 0.433395 0.941424 11.00000 -1.50000 AFIX 0 MOLE 5 O1W 4 0.239239 0.196495 0.990635 11.00000 0.03275 H901 2 0.338099 0.183028 0.997214 11.00000 -1.50000 H902 2 0.211839 0.244597 0.993270 11.00000 -1.50000 HKLF 4 REM 2013scas0087 in P2(1)2(1)2(1) REM R1 = 0.0569 for 9238 Fo > 4sig(Fo) and 0.0594 for all 9609 data REM 703 parameters refined using 675 restraints END WGHT 0.0671 8.3570 REM Instructions for potential hydrogen bonds HTAB N101 O204_$1 HTAB N104 O201_$2 HTAB C114 O1W HTAB N201 O1W_$3 HTAB N204 O101_$4 HTAB C205 S202 HTAB C214 O204_$5 HTAB C221 O203 HTAB C301 O102_$4 HTAB C301 N203 HTAB C303 O101_$6 HTAB C401 O202_$2 HTAB C401 O201_$7 HTAB C403 S102 HTAB C403 O104_$8 HTAB O1W O401 REM Highest difference peak 1.392, deepest hole -0.552, 1-sigma level 0.073 Q1 1 0.4788 1.0952 0.7442 11.00000 0.05 1.39 Q2 1 0.1182 0.8590 0.7996 11.00000 0.05 1.36 Q3 1 0.4111 0.9003 0.7570 11.00000 0.05 0.96 Q4 1 0.1700 0.9156 0.7851 11.00000 0.05 0.88 Q5 1 0.1759 1.0053 0.7927 11.00000 0.05 0.59 Q6 1 0.1948 0.1883 1.0115 11.00000 0.05 0.35 Q7 1 1.3440 0.5940 0.7563 11.00000 0.05 0.26 Q8 1 0.5237 0.9589 0.7503 11.00000 0.05 0.25 Q9 1 -0.0742 0.9086 0.7556 11.00000 0.05 0.25 Q10 1 0.1571 0.2001 0.9886 11.00000 0.05 0.24 Q11 1 0.8609 1.1434 0.8260 11.00000 0.05 0.23 Q12 1 0.5011 0.6031 0.8465 11.00000 0.05 0.23 Q13 1 0.4903 0.3546 0.8974 11.00000 0.05 0.23 Q14 1 0.4526 0.4662 0.7974 11.00000 0.05 0.23 Q15 1 0.3345 0.4583 0.7527 11.00000 0.05 0.23 Q16 1 0.8860 1.0645 0.8518 11.00000 0.05 0.22 Q17 1 0.3688 0.1370 0.9998 11.00000 0.05 0.22 Q18 1 0.0958 0.1034 0.7997 11.00000 0.05 0.21 Q19 1 0.5692 0.5981 0.9572 11.00000 0.05 0.21 Q20 1 0.3864 0.8179 0.9496 11.00000 0.05 0.20 ; _shelx_res_checksum 4934 _shelx_hkl_file ; 0 0 -2 -1.81 21.97 1 0.89479-0.89479-0.44617 0.44617-0.01626-0.01626 0 0 2 -5.16 22.08 1 0.89994-0.89994-0.43570 0.43570 0.01626 0.01626 0 0 2 -13.58 22.09 1-0.89325 0.89325 0.44926-0.44926 0.01627 0.01627 0 0 -2 -0.00 21.94 1-0.89845 0.89845 0.43876-0.43876-0.01627-0.01627 0 0 2 -7.71 21.96 1-0.08540 0.08540 0.99623-0.99623 0.01627 0.01628 0 0 -2 0.56 21.92 1-0.11349 0.11349 0.99343-0.99343-0.01628-0.01627 0 0 -3 -20.77 22.36 1 0.89334-0.89334-0.44870 0.44870-0.02440-0.02440 0 0 3 -55.80 22.72 1 0.90106-0.90106-0.43300 0.43300 0.02440 0.02440 0 0 3 -23.56 22.65 1-0.89178 0.89178 0.45180-0.45180 0.02441 0.02441 0 0 -3 -52.13 22.44 1-0.89958 0.89958 0.43605-0.43605-0.02441-0.02441 0 0 3 6.21 21.98 1-0.07835 0.07835 0.99665-0.99665 0.02441 0.02442 0 0 -3 -15.13 22.05 1-0.12048 0.12048 0.99244-0.99244-0.02442-0.02441 0 0 -4 -17.19 22.80 1 0.89182-0.89182-0.45120 0.45120-0.03253-0.03253 0 0 4 -26.62 23.69 1 0.90211-0.90211-0.43027 0.43027 0.03253 0.03253 0 0 4 -4.59 23.63 1-0.89024 0.89024 0.45431-0.45431 0.03255 0.03255 0 0 -4 3.70 22.72 1-0.90065 0.90065 0.43331-0.43331-0.03255-0.03255 0 0 4 -75.53 23.67 1-0.07129 0.07129 0.99694-0.99694 0.03254 0.03256 0 0 -4 -19.69 22.56 1-0.12746 0.12746 0.99133-0.99133-0.03256-0.03254 0 0 -5 -94.17 28.34 1 0.89023-0.89023-0.45367 0.45367-0.04066-0.04066 0 0 -5 -12.71 22.81 1 0.95043-0.95043-0.30834 0.30834-0.04069-0.04067 0 0 5 91.60 26.27 1 0.99716-0.99716-0.06379 0.06379 0.04065 0.04068 0 0 5 -68.41 28.86 1-0.88864 0.88864 0.45678-0.45678 0.04069 0.04069 0 0 -5 -163.08 41.23 1-0.90165 0.90165 0.43053-0.43053-0.04069-0.04069 0 0 5 25.65 26.55 1-0.06422 0.06422 0.99713-0.99713 0.04068 0.04070 0 0 -5 -21.37 24.65 1-0.13443 0.13443 0.99011-0.99011-0.04070-0.04068 0 0 -6 504.32 58.72 1 0.94159-0.94159-0.33328 0.33328-0.04883-0.04881 0 0 -7 -100.20 74.56 1 0.88686-0.88686-0.45851 0.45851-0.05693-0.05693 0 0 -7 -64.09 973.00 1 0.93198-0.93198-0.35807 0.35807-0.05697-0.05695 0 0 7 136.44 28.48 1 0.99834-0.99834-0.01158 0.01158 0.05692 0.05694 0 0 7 -499.11 2371.81 1-0.88515 0.88515 0.46179-0.46179 0.05696 0.05696 0 0 -7 -37.73 63.46 1-0.90345 0.90345 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0.99769-0.99769 0.01784 0.06838 0.06601-0.00094 0 2 -4 2901.70 277.61 1 0.98263-0.98263 0.15016-0.06394 0.10926-0.17434 0 -2 4 3574.14 327.74 1-0.40533 0.40533 0.50611-0.59251 0.76128-0.69615 0 2 -4 3488.92 323.67 1-0.57701 0.57701 0.53387-0.44750 0.61808-0.68322 0 2 4 4624.09 439.77 1-0.89291 0.89291 0.31234-0.22605-0.32424 0.38935 0 -2 -4 3975.47 377.44 1-0.86557 0.86557 0.25670-0.34300-0.42997 0.36486 0 2 -511270.47 498.52 1 0.54927-0.54927-0.52853 0.61483-0.64726 0.56593 0 -2 511361.66 500.14 1 0.69619-0.69619-0.53385 0.44756-0.47990 0.56124 0 -2 -510692.99 471.43 1 0.90272-0.90272-0.33550 0.24928 0.26929-0.35062 0 2 511290.10 500.19 1 0.88095-0.88095-0.27891 0.36521 0.38225-0.30089 0 -2 -511108.49 503.51 1 0.99392-0.99392-0.10700 0.02078 0.02705-0.10839 0 -2 511393.50 506.83 1 0.99819-0.99819-0.03446-0.05175 0.04981 0.03152 0 2 510868.07 484.42 1 0.99764-0.99764 0.01889 0.06733 0.06633 0.01500 0 2 -510902.49 489.98 1 0.97236-0.97236 0.19818-0.11195 0.12365-0.20501 0 -2 511266.27 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0.31007 0.42218 0 2 45 420.70 164.05 1 0.12936-0.12936 0.95732-0.87121 0.25854 0.47361 0 2 -46 593.68 237.81 1 0.72352-0.72352-0.53153 0.61782-0.44043-0.30790 0 -2 -46 1227.23 338.35 1 0.79367-0.79367-0.51770 0.43143-0.31946-0.42888 0 -2 46 951.25 267.18 1-0.72130 0.72130 0.53422-0.62050 0.44081 0.30771 0 2 46 1592.94 338.85 1-0.79204 0.79204 0.52031-0.43404 0.31926 0.42926 0 2 46 725.97 222.20 1 0.13938-0.13938 0.95287-0.86676 0.26953 0.47890 0 2 -47 113.72 137.96 1 0.71899-0.71899-0.53201 0.61830-0.44721-0.31739 0 -2 -47 -106.40 159.60 1 0.78903-0.78903-0.51907 0.43280-0.32861-0.43601 0 -2 47 349.85 144.41 1-0.71676 0.71676 0.53470-0.62098 0.44758 0.31721 0 2 47 326.94 138.37 1-0.78738 0.78738 0.52169-0.43542 0.32841 0.43638 0 2 47 375.15 150.57 1 0.14933-0.14933 0.94821-0.86210 0.28041 0.48428 0 2 -48 1878.29 325.37 1 0.71436-0.71436-0.53246 0.61875-0.45404-0.32682 0 -2 -48 1553.50 318.68 1 0.78431-0.78431-0.52038 0.43411-0.33771-0.44317 0 -2 48 1710.45 302.57 1-0.71211 0.71211 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1-0.69754 0.69754 0.53630-0.62258 0.47518 0.35470 0 2 51 6730.63 783.32 1-0.76788 0.76788 0.52664-0.44036 0.36468 0.46521 0 2 -52 8779.49 750.86 1 0.69479-0.69479-0.53393 0.62022-0.48183-0.36410 0 -2 -52 9616.70 844.68 1 0.76454-0.76454-0.52509 0.43882-0.37383-0.47213 0 -2 52 9046.77 879.56 1-0.69247 0.69247 0.53661-0.62289 0.48219 0.36397 0 2 52 9887.09 891.02 1-0.76279 0.76279 0.52774-0.44146 0.37367 0.47249 0 2 -53 1774.59 380.53 1 0.68963-0.68963-0.53421 0.62050-0.48888-0.37332 0 -2 -53 1377.97 319.50 1 0.75937-0.75937-0.52613 0.43985-0.38278-0.47944 0 -2 53 1780.45 368.24 1-0.68730 0.68730 0.53689-0.62317 0.48924 0.37319 0 2 53 1823.69 388.80 1-0.75761 0.75761 0.52878-0.44250 0.38263 0.47980 0 2 -54 3296.34 500.73 1 0.68437-0.68437-0.53445 0.62074-0.49597-0.38250 0 -2 -54 2681.65 479.55 1 0.75412-0.75412-0.52711 0.44084-0.39172-0.48677 0 -2 54 3022.32 490.75 1-0.68201 0.68201 0.53713-0.62340 0.49633 0.38238 0 2 54 2406.45 435.74 1-0.75233 0.75233 0.52977-0.44349 0.39157 0.48713 0 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0.79806 0 -5 -4174040.2 2053.78 1 0.86460-0.86460-0.24930 0.03357 0.43624-0.50133 0 5 4164331.1 1937.66 1 0.73015-0.73015-0.08685 0.30265 0.67773-0.61259 0 -5 4156932.9 1847.87 1 0.42103-0.42103 0.15227-0.36824 0.89417-0.82893 0 5 -4166998.7 1964.67 1-0.05355 0.05355 0.39450-0.17843 0.91733-0.98249 0 -5 -4158025.2 1894.93 1 0.99206-0.99206-0.12413-0.09142 0.02163-0.08670 0 -5 4161258.5 1943.31 1 0.99365-0.99365-0.10968-0.10587 0.02621 0.03886 0 5 -4164237.7 1955.40 1 0.98254-0.98254 0.15064 0.06491 0.10940-0.17449 0 5 -4167193.6 1966.96 1-0.05254 0.05254 0.39442-0.17843 0.91742-0.98254 0 5 4170878.2 2015.01 1-0.86199 0.86199 0.25067-0.03492-0.44060 0.50571 0 -5 -4172877.8 2041.65 1-0.72742 0.72742 0.08781-0.30361-0.68054 0.61536 0 -5 5331493.4 3896.32 1 0.21148-0.21148-0.45035 0.23468-0.86744 0.94878 0 -5 -5322357.9 3797.14 1 0.87748-0.87748-0.27215 0.05642 0.39491-0.47627 0 5 5315777.2 3716.83 1 0.76073-0.76073-0.11759 0.33339 0.63831-0.55689 0 -5 5329394.9 3871.41 1 0.29725-0.29725 0.22644-0.44250 0.92755-0.84606 0 -5 -5325645.4 3848.46 1 0.99128-0.99128-0.13052-0.08503 0.01960-0.10094 0 -5 5326687.0 3869.34 1 0.99323-0.99323-0.11370-0.10185 0.02493 0.05640 0 5 -5313721.5 3753.58 1 0.97950-0.97950 0.16619 0.04935 0.11408-0.19544 0 -5 5326144.7 3833.80 1 0.29421-0.29421 0.22685-0.44255 0.92842-0.84709 0 5 -5325862.8 3830.07 1-0.20601 0.20601 0.45069-0.23470 0.86858-0.94998 0 5 5317077.7 3732.37 1-0.87525 0.87525 0.27365-0.05793-0.39879 0.48017 0 -5 -5331817.1 3905.28 1-0.75813 0.75813 0.11880-0.33461-0.64118 0.55970 0 -5 6176099.2 2073.05 1 0.35071-0.35071-0.49088 0.27522-0.79751 0.89512 0 -5 -6173960.3 2057.41 1 0.88711-0.88711-0.29180 0.07607 0.35760-0.45523 0 5 6170849.2 2015.00 1 0.78448-0.78448-0.14319 0.35899 0.60339-0.50568 0 -5 6167252.1 1968.46 1 0.16687-0.16687 0.29557-0.51163 0.94063-0.84284 0 -5 -6172682.3 2047.53 1 0.99035-0.99035-0.13772-0.07784 0.01731-0.11491 0 -5 6175242.0 2074.33 1 0.99260-0.99260-0.11939-0.09616 0.02313 0.07447 0 5 -6172625.1 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0 12 9 8186.45 722.72 1-0.90411 0.90411 0.34924 0.16849-0.24618 0.39266 0 -12 -1012100.63 689.17 1 0.90718-0.90718-0.35516-0.16215 0.22557-0.38823 0 -12 1011526.37 816.60 1 0.95456-0.95456-0.29583-0.22161-0.03663 0.19938 0 -12 -1014136.44 1013.49 1 0.96103-0.96103-0.27493-0.24252-0.02986-0.13288 0 12 1012036.27 688.78 1-0.90558 0.90558 0.35663 0.16110-0.22960 0.39236 0 -12 -11 936.09 244.45 1 0.90827-0.90827-0.36209-0.15522 0.20957-0.38851 0 -12 11 825.07 222.44 1 0.95216-0.95216-0.30319-0.21426-0.03902 0.21804 0 -12 -11 945.49 263.63 1 0.95984-0.95984-0.27892-0.23853-0.03115-0.14787 0 12 11 1352.41 269.05 1-0.90672 0.90672 0.36366 0.15408-0.21351 0.39255 0 -12 12 1857.89 370.41 1 0.94942-0.94942-0.31130-0.20615-0.04166 0.23696 0 -12 -12 1733.82 357.23 1 0.95851-0.95851-0.28329-0.23416-0.03256-0.16273 0 12 12 1789.84 354.05 1-0.90756 0.90756 0.37036 0.14738-0.19787 0.39319 0 12 -12 1123.57 365.67 1-0.63314 0.63314 0.00363 0.51429-0.77402 0.57847 0 -12 -13 4974.73 504.92 1 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0.85311 0 -12 -28 3058.76 1337.08 1 0.89499-0.89499-0.44582-0.07146-0.01516-0.44032 0 -12 -28 3139.97 1379.16 1 0.91487-0.91487-0.39768-0.11977-0.07007-0.38563 0 12 28 3241.61 340.30 1-0.89385 0.89385 0.44817 0.06957 0.01281 0.44292 0 -12 -29 2675.26 423.76 1 0.89292-0.89292-0.44941-0.06787-0.02669-0.44506 0 -12 -29 2960.16 511.02 1 0.91043-0.91043-0.40718-0.11027-0.07323-0.39874 0 12 29 2557.39 399.18 1-0.89178 0.89178 0.45179 0.06594 0.02439 0.44762 0 12 29 3331.31 367.90 1-0.41743 0.41743 0.82395-0.30623-0.38327 0.85559 0 -12 -30 1418.54 312.92 1 0.89074-0.89074-0.45290-0.06439-0.03810-0.44991 0 -12 -30 488.52 177.76 1 0.90575-0.90575-0.41692-0.10053-0.07648-0.41177 0 12 30 1551.53 341.83 1-0.88960 0.88960 0.45531 0.06242 0.03585 0.45244 0 12 30 1514.23 333.42 1-0.40545 0.40545 0.83677-0.31904-0.36806 0.85666 0 -12 -31 3275.98 488.59 1 0.88845-0.88845-0.45629-0.06100-0.04940-0.45488 0 -12 -31 3901.70 517.13 1 0.90081-0.90081-0.42688-0.09057-0.07981-0.42471 0 12 31 3479.18 423.90 1-0.88726 0.88726 0.45885 0.05880 0.04705 0.45749 0 12 31 3679.77 468.95 1-0.39335 0.39335 0.84905-0.33132-0.35275 0.85765 0 -12 -32 92.29 127.42 1 0.88606-0.88606-0.45958-0.05770-0.06059-0.45995 0 -12 -32 588.19 231.96 1 0.89594-0.89594-0.43619-0.08136-0.08412-0.43671 0 12 32 -143.55 147.26 1-0.88486 0.88486 0.46218 0.05548 0.05829 0.46253 0 12 32 314.83 164.46 1-0.38027 0.38027 0.86111-0.34393-0.33753 0.85858 0 -12 -33 3765.11 513.21 1 0.88356-0.88356-0.46279-0.05450-0.07169-0.46512 0 -12 -33 4587.07 551.35 1 0.89048-0.89048-0.44657-0.07099-0.08760-0.44950 0 12 33 3932.00 504.55 1-0.88236 0.88236 0.46542 0.05224 0.06944 0.46766 0 12 33 4200.58 2279.40 1-0.36792 0.36792 0.87233-0.35515-0.32206 0.85939 0 -12 -34 96.52 136.38 1 0.88096-0.88096-0.46590-0.05138-0.08269-0.47039 0 -12 -34 -21.79 164.59 1 0.88473-0.88473-0.45716-0.06040-0.09116-0.46222 0 12 34 482.50 190.69 1-0.87975 0.87975 0.46856 0.04909 0.08049 0.47288 0 -12 -35 661.53 229.80 1 0.87825-0.87825-0.46893-0.04835-0.09361-0.47574 0 -12 -35 -100.89 165.71 1 0.87869-0.87869-0.46794-0.04962-0.09480-0.47486 0 12 35 -51.82 153.25 1-0.87704 0.87704 0.47162 0.04603 0.09145 0.47820 0 12 35 368.47 153.09 1-0.34291 0.34291 0.89319-0.37602-0.29096 0.86086 0 -12 -36 250.06 145.53 1 0.87544-0.87544-0.47188-0.04540-0.10445-0.48117 0 -12 -36 1365.15 299.95 1 0.87234-0.87234-0.47892-0.03863-0.09851-0.48742 0 12 36 377.38 166.32 1-0.87422 0.87422 0.47460 0.04305 0.10233 0.48360 0 -12 -37 2608.45 408.91 1 0.87254-0.87254-0.47475-0.04253-0.11520-0.48668 0 -12 -37 3358.35 456.36 1 0.86567-0.86567-0.49010-0.02746-0.10230-0.49990 0 12 37 2757.81 422.08 1-0.87131 0.87131 0.47750 0.04016 0.11313 0.48907 0 12 37 2799.45 417.32 1-0.31756 0.31756 0.91201-0.39483-0.25969 0.86216 0 -12 -38 479.34 202.89 1 0.86953-0.86953-0.47754-0.03974-0.12589-0.49226 0 -12 -38 639.07 252.83 1 0.85867-0.85867-0.50145-0.01610-0.10617-0.51231 0 12 38 646.02 255.28 1-0.86830 0.86830 0.48032 0.03734 0.12386 0.49462 0 12 38 263.57 140.55 1-0.30477 0.30477 0.92066-0.40348-0.24402 0.86277 0 -12 -39 548.20 217.48 1 0.86643-0.86643-0.48026-0.03702-0.13651-0.49791 0 -12 -39 433.35 181.70 1 0.85133-0.85133-0.51299-0.00457-0.11011-0.52465 0 12 39 137.43 153.95 1-0.86519 0.86519 0.48306 0.03460 0.13451 0.50024 0 12 39 349.16 179.59 1-0.29192 0.29192 0.92881-0.41163-0.22833 0.86336 0 -12 -40 8869.32 788.12 1 0.86323-0.86323-0.48290-0.03438-0.14706-0.50362 0 -12 -40 9644.20 814.98 1 0.84363-0.84363-0.52469 0.00713-0.11412-0.53691 0 12 40 8196.36 730.94 1-0.86198 0.86198 0.48572 0.03193 0.14510 0.50593 0 -12 -41 6260.35 636.36 1 0.85993-0.85993-0.48547-0.03181-0.15755-0.50940 0 -12 -41 6488.85 622.09 1 0.83556-0.83556-0.53657 0.01900-0.11821-0.54910 0 12 41 6198.00 3780.49 1-0.85867 0.85867 0.48831 0.02934 0.15563 0.51167 0 -12 -42 345.57 174.80 1 0.85654-0.85654-0.48797-0.02931-0.16798-0.51524 0 -12 -42 274.25 160.34 1 0.82711-0.82711-0.54860 0.03104-0.12236-0.56122 0 12 42 124.25 154.26 1-0.85527 0.85527 0.49083 0.02682 0.16610 0.51748 0 12 42 384.63 187.96 1-0.25303 0.25303 0.95036-0.43318-0.18121 0.86509 0 -12 -43 286.17 144.57 1 0.85305-0.85305-0.49040-0.02689-0.17835-0.52113 0 -12 -43 652.34 238.12 1 0.81825-0.81825-0.56080 0.04323-0.12659-0.57327 0 12 43 942.57 293.45 1-0.85176 0.85176 0.49328 0.02437 0.17651 0.52334 0 12 43 290.81 140.29 1-0.23997 0.23997 0.95659-0.43941-0.16551 0.86567 0 -12 -44 292.39 155.60 1 0.84946-0.84946-0.49276-0.02453-0.18868-0.52707 0 12 44 213.79 134.58 1-0.84817 0.84817 0.49566 0.02200 0.18687 0.52926 0 12 44 171.16 170.71 1-0.22662 0.22662 0.96243-0.44585-0.14968 0.86597 0 -12 -45 -148.09 178.66 1 0.84572-0.84572-0.49515-0.02247-0.19893-0.53314 0 12 45 273.14 139.20 1-0.84447 0.84447 0.49797 0.01968 0.19718 0.53523 0 12 45 259.73 129.93 1-0.21348 0.21348 0.96773-0.45115-0.13400 0.86657 0 -12 -46 1729.32 341.65 1 0.84194-0.84194-0.49737-0.02025-0.20916-0.53918 0 12 46 1125.21 288.50 1-0.84068 0.84068 0.50021 0.01744 0.20744 0.54124 0 12 46 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0.38326 0.17762-0.16675 0.37835 0 -13 -14 1882.68 282.37 1 0.90991-0.90991-0.38707-0.17335 0.14909-0.37682 0 -13 14 1771.60 271.69 1 0.93580-0.93580-0.34846-0.21211-0.05381 0.28166 0 -13 -14 2246.40 344.25 1 0.94992-0.94992-0.30985-0.25072-0.04118-0.18666 0 13 14 1677.93 567.40 1-0.90851 0.90851 0.38885 0.17203-0.15291 0.38078 0 -13 -15 141.46 91.52 1 0.90975-0.90975-0.39237-0.16805 0.13561-0.37961 0 -13 15 239.01 94.34 1 0.93190-0.93190-0.35828-0.20229-0.05704 0.30117 0 -13 -15 280.46 109.16 1 0.94822-0.94822-0.31481-0.24577-0.04280-0.20132 0 13 15 158.76 85.93 1-0.90838 0.90838 0.39423 0.16665-0.13934 0.38349 0 -13 -16 2529.45 395.60 1 0.90940-0.90940-0.39749-0.16293 0.12239-0.38266 0 -13 16 3503.54 457.62 1 0.92753-0.92753-0.36888-0.19169-0.06053 0.32094 0 -13 -16 2839.43 426.42 1 0.94637-0.94637-0.32009-0.24048-0.04452-0.21587 0 13 16 2882.41 457.79 1-0.90806 0.90806 0.39942 0.16146-0.12604 0.38646 0 -13 -17 7800.29 658.64 1 0.90889-0.90889-0.40242-0.15800 0.10941-0.38594 0 -13 17 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0.46943 0 -13 -23 949.16 319.71 1 0.92891-0.92891-0.36557-0.19500-0.05944-0.31488 0 13 23 614.31 196.22 1-0.90141 0.90141 0.43121 0.12967-0.03871 0.41307 0 13 23 463.16 177.26 1-0.49205 0.49205 0.72621-0.16534-0.48015 0.85475 0 -13 -2411132.01 787.35 1 0.90103-0.90103-0.43306-0.12733 0.02421-0.41463 0 -13 2410729.37 873.04 1 0.86758-0.86758-0.48693-0.07376-0.10123 0.49185 0 -13 -2411847.21 961.76 1 0.92571-0.92571-0.37320-0.18737-0.06196-0.32864 0 13 2410557.41 784.12 1-0.89992 0.89992 0.43521 0.12567-0.02690 0.41754 0 13 2411325.53 875.73 1-0.48177 0.48177 0.74179-0.18092-0.46656 0.85745 0 -13 -25 3581.50 383.27 1 0.89941-0.89941-0.43691-0.12348 0.01260-0.41928 0 -13 -25 3698.48 400.92 1 0.92231-0.92231-0.38108-0.17949-0.06457-0.34231 0 13 25 3536.11 368.15 1-0.89830 0.89830 0.43910 0.12178-0.01524 0.42215 0 -13 -26 6079.54 690.50 1 0.89768-0.89768-0.44064-0.11975 0.00111-0.42406 0 -13 -26 5490.12 650.51 1 0.91871-0.91871-0.38922-0.17135-0.06726-0.35588 0 13 26 6162.92 705.80 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0 13 33 520.70 179.65 1-0.38009 0.38009 0.86128-0.30101-0.33730 0.87463 0 -13 -34 375.74 153.97 1 0.87987-0.87987-0.46714-0.09325-0.08712-0.46596 0 -13 -34 428.72 192.38 1 0.88210-0.88210-0.46189-0.09880-0.09275-0.46062 0 13 34 488.06 200.92 1-0.87870 0.87870 0.46977 0.09102 0.08478 0.46860 0 13 34 192.04 129.35 1-0.36813 0.36813 0.87214-0.31187-0.32232 0.87594 0 -13 -35 1173.73 277.34 1 0.87719-0.87719-0.47008-0.09031-0.09778-0.47157 0 -13 -35 534.24 224.30 1 0.87635-0.87635-0.47202-0.08867-0.09617-0.47348 0 13 35 1162.08 258.18 1-0.87601 0.87601 0.47273 0.08806 0.09548 0.47417 0 13 35 883.78 232.92 1-0.35606 0.35606 0.88252-0.32225-0.30727 0.87717 0 -13 -36 931.22 284.31 1 0.87440-0.87440-0.47294-0.08745-0.10837-0.47725 0 -13 -36 2147.37 379.33 1 0.87032-0.87032-0.48234-0.07834-0.09967-0.48626 0 13 36 1482.16 344.29 1-0.87322 0.87322 0.47562 0.08517 0.10611 0.47981 0 13 36 1231.53 272.47 1-0.34388 0.34388 0.89243-0.33216-0.29215 0.87833 0 -13 -37 1287.56 309.91 1 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159.48 1 0.87839-0.87839-0.46845-0.13537-0.09497-0.45841 0 14 34 820.84 256.67 1-0.87702 0.87702 0.47164 0.13229 0.09151 0.46186 0 14 34 481.83 187.44 1-0.37823 0.37823 0.86301-0.25963-0.33497 0.88859 0 -14 -35 2030.72 370.45 1 0.87547-0.87547-0.47186-0.13164-0.10436-0.46499 0 -14 -35 3486.08 508.49 1 0.87289-0.87289-0.47799-0.12583-0.09819-0.47146 0 14 35 1997.68 340.13 1-0.87433 0.87433 0.47449 0.12944 0.10192 0.46773 0 14 35 1825.03 346.68 1-0.36662 0.36662 0.87347-0.27010-0.32043 0.89033 0 -14 -36 594.44 211.37 1 0.87269-0.87269-0.47461-0.12889-0.11467-0.47095 0 -14 -36 477.46 198.86 1 0.86711-0.86711-0.48771-0.11611-0.10149-0.48443 0 14 36 526.73 328.61 1-0.87155 0.87155 0.47727 0.12666 0.11227 0.47365 0 -14 -37 2596.11 422.51 1 0.86981-0.86981-0.47729-0.12620-0.12492-0.47696 0 -14 -37 3192.80 482.89 1 0.86105-0.86105-0.49763-0.10619-0.10487-0.49734 0 14 37 2497.39 406.91 1-0.86867 0.86867 0.47998 0.12395 0.12257 0.47963 0 14 37 2936.66 478.27 1-0.34302 0.34302 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0.01258 0 15 2 123.14 91.80 1-0.90135 0.90135 0.33802 0.30915-0.27072 0.30327 0 -15 -3 1141.96 248.43 1 0.90490-0.90490-0.34407-0.30257 0.25052-0.29932 0 -15 -3 1588.12 355.97 1 0.94574-0.94574-0.32184-0.32497-0.04509-0.00372 0 -15 3 583.88 237.34 1 0.94323-0.94323-0.32882-0.31799-0.04737 0.09620 0 15 3 1224.28 264.82 1-0.90308 0.90308 0.34475 0.30242-0.25609 0.30492 0 -15 -415183.01 990.94 1 0.90627-0.90627-0.35038-0.29626 0.23641-0.30148 0 -15 418382.32 7434.43 1 0.94223-0.94223-0.33154-0.31528-0.04826 0.11336 0 -15 -416224.14 1243.08 1 0.94564-0.94564-0.32213-0.32468-0.04519-0.01990 0 15 416555.20 1080.89 1-0.90452 0.90452 0.35119 0.29598-0.24184 0.30695 0 -15 -5 339.21 132.87 1 0.90740-0.90740-0.35644-0.29020 0.22264-0.30397 0 -15 5 89.27 109.38 1 0.94105-0.94105-0.33473-0.31209-0.04931 0.13068 0 -15 -5 473.45 195.80 1 0.94540-0.94540-0.32281-0.32400-0.04541-0.03596 0 15 5 141.87 94.02 1-0.90572 0.90572 0.35737 0.28981-0.22793 0.30932 0 -15 -6 6993.52 573.07 1 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0.22236-0.05719 0.36645 0 -15 -20 9675.74 608.10 1 0.90335-0.90335-0.42674-0.21987 0.04290-0.36824 0 -15 2010645.18 805.27 1 0.88862-0.88862-0.45002-0.19693-0.08876 0.41428 0 -15 -2010780.51 808.03 1 0.92537-0.92537-0.37400-0.27282-0.06222-0.26327 0 15 20 7661.70 657.40 1-0.90228 0.90228 0.42866 0.21851-0.04613 0.37166 0 -15 -2114970.37 780.49 1 0.90204-0.90204-0.43045-0.21616 0.03200-0.37361 0 -15 2114782.11 775.57 1 0.88151-0.88151-0.46295-0.18400-0.09311 0.43491 0 -15 -2115311.18 752.56 1 0.92286-0.92286-0.37981-0.26700-0.06414-0.27763 0 15 2113470.60 710.41 1-0.90098 0.90098 0.43242 0.21475-0.03516 0.37697 0 15 2114719.82 733.60 1-0.51878 0.51878 0.68468-0.03681-0.51198 0.85415 0 -15 -22 963.18 267.92 1 0.90062-0.90062-0.43407-0.21254 0.02119-0.37907 0 -15 22 707.54 220.68 1 0.87366-0.87366-0.47666-0.17029-0.09775 0.45582 0 -15 -22 865.49 281.66 1 0.92020-0.92020-0.38589-0.26093-0.06616-0.29189 0 15 22 1075.28 302.01 1-0.89957 0.89957 0.43609 0.21108-0.02429 0.38237 0 15 22 1598.83 338.99 1-0.50800 0.50800 0.70039-0.05323-0.50143 0.85974 0 -15 -2318412.47 879.11 1 0.89910-0.89910-0.43760-0.20900 0.01046-0.38461 0 -15 -2319836.59 1053.63 1 0.91736-0.91736-0.39222-0.25459-0.06826-0.30606 0 15 2316956.50 811.10 1-0.89805 0.89805 0.43967 0.20750-0.01350 0.38786 0 15 2317944.58 857.30 1-0.49898 0.49898 0.71525-0.06809-0.48937 0.86396 0 -15 -24 680.15 211.38 1 0.89747-0.89747-0.44106-0.20555-0.00017-0.39023 0 -15 -24 390.04 166.91 1 0.91435-0.91435-0.39881-0.24801-0.07044-0.32015 0 15 24 458.48 179.95 1-0.89643 0.89643 0.44317 0.20400-0.00279 0.39343 0 -15 -25 3325.68 428.50 1 0.89574-0.89574-0.44443-0.20217-0.01075-0.39593 0 -15 -25 3597.58 486.25 1 0.91116-0.91116-0.40564-0.24118-0.07272-0.33415 0 15 25 3335.13 434.14 1-0.89470 0.89470 0.44658 0.20059 0.00783 0.39908 0 15 25 5017.69 540.68 1-0.48029 0.48029 0.74398-0.09682-0.46461 0.87178 0 -15 -26 1470.48 314.86 1 0.89391-0.89391-0.44773-0.19888-0.02125-0.40169 0 -15 -26 1637.57 304.32 1 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0 15 29 99.08 130.17 1-0.44051 0.44051 0.79723-0.15006-0.41283 0.88515 0 -15 -30 2189.77 350.66 1 0.88561-0.88561-0.46018-0.18643-0.06265-0.42536 0 -15 -30 2178.75 361.09 1 0.89257-0.89257-0.44262-0.20432-0.08627-0.40200 0 15 30 1963.01 1200.54 1-0.88453 0.88453 0.46262 0.18445 0.05981 0.42846 0 15 30 2934.37 392.00 1-0.43010 0.43010 0.80962-0.16246-0.39947 0.88807 0 -15 -31 650.66 222.53 1 0.88329-0.88329-0.46312-0.18349-0.07286-0.43142 0 -15 -31 790.21 268.87 1 0.88820-0.88820-0.45080-0.19615-0.08902-0.41553 0 15 31 345.91 185.58 1-0.88221 0.88221 0.46560 0.18147 0.07008 0.43447 0 15 31 847.96 261.13 1-0.41953 0.41953 0.82163-0.17447-0.38595 0.89085 0 -15 -32 264.66 142.34 1 0.88088-0.88088-0.46599-0.18061-0.08302-0.43752 0 -15 -32 317.30 166.42 1 0.88360-0.88360-0.45919-0.18776-0.09184-0.42898 0 15 32 127.94 151.42 1-0.87979 0.87979 0.46851 0.17856 0.08030 0.44053 0 15 32 324.13 165.35 1-0.40880 0.40880 0.83326-0.18610-0.37230 0.89348 0 -15 -33 1007.74 321.35 1 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0.86284-0.86284-0.49473-0.15222-0.10388-0.48205 0 15 36 534.03 190.82 1-0.86919 0.86919 0.47950 0.16757 0.12072 0.46520 0 15 36 1513.68 339.25 1-0.36359 0.36359 0.87611-0.22964-0.31666 0.90284 0 -15 -37 3134.23 480.97 1 0.86740-0.86740-0.47942-0.16718-0.13322-0.46866 0 -15 -37 3860.53 491.54 1 0.85701-0.85701-0.50409-0.14286-0.10707-0.49513 0 15 37 2966.52 463.43 1-0.86630 0.86630 0.48209 0.16498 0.13073 0.47147 0 15 37 3635.06 556.99 1-0.35214 0.35214 0.88577-0.23930-0.30240 0.90487 0 -15 -38 1347.46 314.67 1 0.86443-0.86443-0.48193-0.16468-0.14315-0.47500 0 -15 -38 1519.96 376.18 1 0.85091-0.85091-0.51364-0.13331-0.11033-0.50815 0 15 38 941.48 307.17 1-0.86332 0.86332 0.48462 0.16245 0.14071 0.47777 0 -15 -39 6413.01 685.85 1 0.86136-0.86136-0.48437-0.16223-0.15304-0.48137 0 -15 -39 6506.46 599.95 1 0.84453-0.84453-0.52336-0.12359-0.11366-0.52109 0 15 39 5968.13 636.37 1-0.86025 0.86025 0.48709 0.15998 0.15065 0.48411 0 15 39 6679.76 584.89 1-0.32887 0.32887 0.90389-0.25742-0.27361 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