#------------------------------------------------------------------------------ #$Date: 2024-07-05 20:56:01 +0300 (Fri, 05 Jul 2024) $ #$Revision: 293248 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159910.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7159910 loop_ _publ_author_name 'Li, Xuemin' 'Shi, Haofeng' 'He, Jiaxin' 'Wu, Jialiang' 'Sun, Fengxia' 'Du, Yunfei' _publ_section_title ; Synthesis of deuteriodifluoromethylthiolated isocoumarins-1-imines and isocoumarins enabled by multi-component reagents system (MCRS). ; _journal_issue 19 _journal_name_full 'Organic & biomolecular chemistry' _journal_page_first 3882 _journal_page_last 3886 _journal_paper_doi 10.1039/d4ob00328d _journal_volume 22 _journal_year 2024 _chemical_formula_moiety 'C23 H17 F2 N O3 S2' _chemical_formula_sum 'C23 H17 F2 N O3 S2' _chemical_formula_weight 457.49 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-06-02 _audit_creation_method ; Olex2 1.5 (compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748) ; _audit_update_record ; 2023-06-02 deposited with the CCDC. 2024-04-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.2530(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.09300(10) _cell_length_b 19.0071(2) _cell_length_c 8.60340(10) _cell_measurement_reflns_used 21616 _cell_measurement_temperature 301.54(10) _cell_measurement_theta_max 75.2800 _cell_measurement_theta_min 2.3400 _cell_volume 2075.14(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment air _diffrn_ambient_temperature 301.54(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.976 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -26.00 71.00 0.50 0.05 -- 45.63 -77.00 150.00 194 2 \w 37.00 64.00 0.50 0.05 -- 104.81 -61.00 90.00 54 3 \w 32.00 102.00 0.50 0.05 -- 104.81 -77.00-120.00 140 4 \w -26.00 64.00 0.50 0.05 -- 45.63 -61.00-149.00 180 5 \w 32.00 68.00 0.50 0.05 -- 104.81 -61.00-149.00 72 6 \w 33.00 67.00 0.50 0.05 -- 104.81 -61.00 150.00 68 7 \w 86.00 175.00 0.50 0.05 -- 104.81 61.00 -11.00 178 8 \w 84.00 175.00 0.50 0.05 -- 104.81 15.00 -90.00 182 9 \w 86.00 175.00 0.50 0.05 -- 104.81 61.00 -90.00 178 10 \w 86.00 172.00 0.50 0.05 -- 104.81 61.00 150.00 172 11 \w 88.00 175.00 0.50 0.05 -- 104.81 45.00 120.00 174 12 \w 27.00 119.00 0.50 0.05 -- 45.63 61.00 -11.00 184 13 \w 29.00 119.00 0.50 0.05 -- 45.63 57.00 60.00 180 14 \w 27.00 123.00 0.50 0.05 -- 45.63 19.00-180.00 192 15 \w 17.00 93.00 0.50 0.05 -- 45.63-125.00 30.00 152 16 \w -29.00 32.00 0.50 0.05 -- -45.63 19.00 -30.00 122 17 \w -64.00 28.00 0.50 0.05 -- -45.63 61.00 -11.00 184 18 \w -108.00 -27.00 0.50 0.05 -- -100.00 77.00 -90.00 162 19 \w -108.00 -27.00 0.50 0.05 -- -100.00 77.00-150.00 162 20 \w -74.00 -27.00 0.50 0.05 -- -100.00 61.00 -11.00 94 21 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 -30.00 54 22 \w -108.00 -27.00 0.50 0.05 -- -100.00 77.00 60.00 162 23 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 30.00 54 24 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 0.00 54 25 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 60.00 54 26 \w -74.00 -27.00 0.50 0.05 -- -100.00 61.00 120.00 94 27 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 150.00 54 28 \w -54.00 -27.00 0.50 0.05 -- -100.00 45.00 120.00 54 29 \w -177.00 -79.00 0.50 0.05 -- -100.00 -15.00 90.00 196 30 \w -173.00 -81.00 0.50 0.05 -- -100.00 -61.00 150.00 184 31 \w -173.00 -81.00 0.50 0.05 -- -100.00 -61.00 120.00 184 32 \w -173.00 -83.00 0.50 0.05 -- -100.00 -45.00 90.00 180 33 \w -173.00 -83.00 0.50 0.05 -- -100.00 -45.00 60.00 180 34 \w -175.00 -83.00 0.50 0.05 -- -100.00 -30.00 150.00 184 35 \w -175.00 -83.00 0.50 0.05 -- -100.00 -30.00 60.00 184 36 \w -173.00 -81.00 0.50 0.05 -- -100.00 -61.00 -60.00 184 37 \w -119.00 -27.00 0.50 0.05 -- -45.63 -61.00-149.00 184 38 \w -173.00 -81.00 0.50 0.05 -- -100.00 -61.00-149.00 184 39 \w -170.00 -82.00 0.50 0.05 -- -100.00-125.00-120.00 176 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.1203073000 _diffrn_orient_matrix_UB_12 0.0095286000 _diffrn_orient_matrix_UB_13 0.0568248000 _diffrn_orient_matrix_UB_21 0.0046922000 _diffrn_orient_matrix_UB_22 -0.0580059000 _diffrn_orient_matrix_UB_23 0.1266022000 _diffrn_orient_matrix_UB_31 0.0156797000 _diffrn_orient_matrix_UB_32 -0.0558021000 _diffrn_orient_matrix_UB_33 -0.1219222000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_unetI/netI 0.0134 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 38596 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.274 _diffrn_reflns_theta_min 4.189 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.718 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73282 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light colourless' _exptl_crystal_density_diffrn 1.464 _exptl_crystal_description block _exptl_crystal_F_000 944 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.492 _refine_diff_density_min -0.483 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 281 _refine_ls_number_reflns 4194 _refine_ls_number_restraints 186 _refine_ls_restrained_S_all 1.208 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0722 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1264P)^2^+1.3218P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2244 _refine_ls_wR_factor_ref 0.2296 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3708 _reflns_number_total 4194 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00328d2.cif _cod_data_source_block exp_878lxm-scf2d_auto _cod_depositor_comments 'Adding full bibliography for 7159910.cif.' _cod_database_code 7159910 _shelx_shelxl_version_number 2018/1 _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. ; _reflns_odcompleteness_completeness 99.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Uiso/Uaniso restraints and constraints All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and sigma for terminal atoms of 0.01 2.a Ternary CH refined with riding coordinates: C8(H8) 2.b Aromatic/amide H refined with riding coordinates: C59(H59), C50(H50), C56(H56), C60(H60), C57(H57), C35(H35), C15(H15), C17(H17), C20(H20), C22(H22), C24(H24), C26(H26), C28(H28) 2.c Idealised Me refined as rotating group: C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL exp_878lxm-scf2d_auto_a.res in P2(1)/c exp_878lxm-scf2d_auto.res created by SHELXL-2018/1 at 16:05:01 on 02-Jun-2023 REM Old TITL exp_878lxm-SCF2D_auto in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.218, Rweak 0.087, Alpha 0.040, Orientation as input REM Formula found by SHELXT: C25 N2 O2 Cl2 CELL 1.54184 13.093 19.0071 8.6034 90 104.253 90 ZERR 4 0.0001 0.0002 0.0001 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N O S UNIT 92 68 8 4 12 8 ISOR 0.005 0.01 L.S. 10 PLAN 20 TEMP 28 BOND $H list 4 fmap acta REM REM REM WGHT 0.126400 1.321800 FVAR 0.69154 S47 6 0.788617 0.397285 0.264691 11.00000 0.08832 0.05790 = 0.08827 0.00177 0.03664 0.01808 S48 6 0.451592 0.651228 0.411208 11.00000 0.06227 0.08267 = 0.09192 0.00305 0.02281 0.01906 O49 5 0.666415 0.511505 0.340964 11.00000 0.05111 0.05197 = 0.07444 -0.00221 0.01549 0.00221 O41 5 0.833389 0.458410 0.208539 11.00000 0.08825 0.08631 = 0.10647 0.02399 0.04796 0.01900 O44 5 0.807673 0.330514 0.203017 11.00000 0.15323 0.07886 = 0.10574 -0.00834 0.04836 0.04175 N40 4 0.660081 0.403377 0.223938 11.00000 0.08230 0.05867 = 0.07905 -0.00550 0.02127 0.00160 C38 1 0.619853 0.571662 0.384735 11.00000 0.05358 0.05128 = 0.05590 0.00394 0.01567 0.00405 C43 1 0.703691 0.619874 0.467780 11.00000 0.05162 0.04957 = 0.05966 0.00653 0.00956 0.00398 C39 1 0.611263 0.458412 0.255106 11.00000 0.06978 0.05280 = 0.05990 0.00315 0.01918 -0.00636 C45 1 0.836703 0.394045 0.474271 11.00000 0.05944 0.04982 = 0.08824 0.00146 0.02814 0.00736 C46 1 0.513776 0.577668 0.345717 11.00000 0.05148 0.06243 = 0.05944 0.00915 0.01687 0.00378 C42 1 0.498192 0.464813 0.204239 11.00000 0.06660 0.06740 = 0.05683 0.00805 0.01166 -0.01508 F53 3 0.384853 0.690402 0.123708 11.00000 0.20805 0.13809 = 0.11733 0.00464 0.00250 0.00464 C59 1 0.797211 0.622740 0.417652 11.00000 0.05518 0.05481 = 0.07735 0.00498 0.01618 0.00228 AFIX 43 H59 2 0.804457 0.595555 0.331128 11.00000 -1.20000 AFIX 0 C51 1 0.448568 0.522711 0.253929 11.00000 0.05428 0.06942 = 0.06108 0.01313 0.01324 -0.00576 C50 1 0.827725 0.332464 0.557475 11.00000 0.05480 0.04862 = 0.08832 -0.00181 0.02056 -0.00181 AFIX 43 H50 2 0.790385 0.294218 0.504601 11.00000 -1.20000 AFIX 0 C56 1 0.879133 0.665637 0.495511 11.00000 0.05693 0.06485 = 0.09365 0.01091 0.01194 -0.00264 AFIX 43 H56 2 0.940978 0.667528 0.460835 11.00000 -1.20000 AFIX 0 C60 1 0.874982 0.328904 0.719536 11.00000 0.05620 0.05764 = 0.08573 0.00523 0.02247 -0.00228 AFIX 43 H60 2 0.867617 0.288095 0.775415 11.00000 -1.20000 AFIX 0 C57 1 0.892519 0.450475 0.554500 11.00000 0.07874 0.04772 = 0.10264 -0.00014 0.03424 0.00066 AFIX 43 H57 2 0.897937 0.491869 0.499451 11.00000 -1.20000 AFIX 0 C37 1 0.932869 0.384154 0.801129 11.00000 0.05793 0.06844 = 0.08811 -0.01113 0.02714 0.00120 C35 1 0.695525 0.660726 0.596872 11.00000 0.07130 0.07997 = 0.06772 -0.00611 0.01693 -0.00128 AFIX 43 H35 2 0.633893 0.659532 0.632206 11.00000 -1.20000 AFIX 0 C15 1 0.939404 0.445549 0.713445 11.00000 0.07322 0.05758 = 0.10466 -0.01563 0.02720 -0.01026 AFIX 43 H15 2 0.976868 0.483887 0.765659 11.00000 -1.20000 AFIX 0 C17 1 0.869156 0.705371 0.623815 11.00000 0.07966 0.07481 = 0.08852 0.00166 0.00061 -0.01680 AFIX 43 H17 2 0.924500 0.733861 0.677100 11.00000 -1.20000 AFIX 0 F19 3 0.529878 0.726451 0.218774 11.00000 0.14046 0.15305 = 0.27109 0.12146 0.08702 0.02892 C20 1 0.337801 0.525969 0.207104 11.00000 0.05838 0.09090 = 0.08872 0.01547 0.01247 -0.01001 AFIX 43 H20 2 0.303087 0.563502 0.240868 11.00000 -1.20000 AFIX 0 C22 1 0.439210 0.412777 0.104807 11.00000 0.08890 0.08022 = 0.07590 0.00238 0.01655 -0.02208 AFIX 43 H22 2 0.472095 0.374588 0.070074 11.00000 -1.20000 AFIX 0 C24 1 0.777321 0.703059 0.673589 11.00000 0.09348 0.09193 = 0.08279 -0.02016 0.01183 -0.01140 AFIX 43 H24 2 0.770501 0.730429 0.760069 11.00000 -1.20000 AFIX 0 C26 1 0.281195 0.475382 0.113855 11.00000 0.06776 0.10357 = 0.09867 0.01284 0.00559 -0.01782 AFIX 43 H26 2 0.208024 0.478113 0.085924 11.00000 -1.20000 AFIX 0 C28 1 0.330013 0.420265 0.060036 11.00000 0.08712 0.10232 = 0.08741 0.00555 0.00038 -0.03732 AFIX 43 H28 2 0.289611 0.387121 -0.007750 11.00000 -1.20000 AFIX 0 C30 1 0.989386 0.377033 0.974887 11.00000 0.09253 0.11142 = 0.09404 -0.02357 0.02487 -0.00514 AFIX 137 H30A 2 0.955763 0.341376 1.023818 11.00000 -1.50000 H30B 2 0.987091 0.421094 1.028470 11.00000 -1.50000 H30C 2 1.061428 0.364077 0.983430 11.00000 -1.50000 AFIX 0 C8 1 0.436653 0.713265 0.256282 11.00000 0.10966 0.11359 = 0.11379 0.01547 0.02029 0.01144 AFIX 13 H8 2 0.405575 0.756861 0.284605 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_878lxm-scf2d_auto_a.res in P2(1)/c REM R1 = 0.0722 for 3708 Fo > 4sig(Fo) and 0.0770 for all 4194 data REM 281 parameters refined using 186 restraints END WGHT 0.1261 1.3242 REM Highest difference peak 1.492, deepest hole -0.483, 1-sigma level 0.065 Q1 1 0.3648 0.7456 0.2023 11.00000 0.05 1.49 Q2 1 0.4898 0.6986 0.1174 11.00000 0.05 0.44 Q3 1 0.4269 0.6195 0.3454 11.00000 0.05 0.41 Q4 1 0.3723 0.3891 0.0373 11.00000 0.05 0.32 Q5 1 0.8393 0.3354 0.6403 11.00000 0.05 0.25 Q6 1 0.4664 0.6680 0.3332 11.00000 0.05 0.21 Q7 1 0.8235 0.4034 0.3801 11.00000 0.05 0.21 Q8 1 0.4234 0.6795 0.1922 11.00000 0.05 0.20 Q9 1 0.8381 0.4086 0.3445 11.00000 0.05 0.20 Q10 1 0.5314 0.7374 0.2787 11.00000 0.05 0.20 Q11 1 0.3065 0.4494 0.0460 11.00000 0.05 0.19 Q12 1 0.9707 0.4382 0.7725 11.00000 0.05 0.18 Q13 1 0.6650 0.6032 0.4244 11.00000 0.05 0.18 Q14 1 0.3556 0.5011 0.1496 11.00000 0.05 0.17 Q15 1 0.7824 0.3165 0.2136 11.00000 0.05 0.17 Q16 1 0.7965 0.3350 0.1426 11.00000 0.05 0.16 Q17 1 0.6545 0.5233 0.2961 11.00000 0.05 0.15 Q18 1 0.8161 0.3611 0.5108 11.00000 0.05 0.15 Q19 1 0.4802 0.4866 0.2309 11.00000 0.05 0.15 Q20 1 0.6992 0.6291 0.5424 11.00000 0.05 0.15 ; _shelx_res_checksum 56631 _shelx_hkl_file ; 0 0 -1 1.46 0.19 0 0 -1 0.14 0.14 0 0 -1 1.03 0.14 0 0 -1 0.38 0.15 0 0 -1 0.04 0.15 0 0 -2 7840.74 193.49 0 0 -3 0.03 0.46 0 0 -3 1.27 0.45 0 0 -3 1.02 0.32 0 0 -3 0.59 0.39 0 0 -3 1.69 0.45 0 0 -4 920.96 23.42 0 0 -5 -0.17 0.58 0 0 5 0.13 0.76 0 0 -5 -0.07 0.61 0 0 -5 0.08 0.65 0 0 -5 -0.06 0.58 0 0 -6 580.74 15.71 0 0 -6 561.02 15.30 0 0 6 568.58 15.45 0 0 -6 573.27 15.73 0 0 -6 559.01 15.54 0 0 -7 0.23 1.05 0 0 7 0.39 0.92 0 0 -7 0.32 0.84 0 0 -7 0.12 0.99 0 0 -8 24.26 2.03 0 0 -8 26.81 1.89 0 0 -8 26.19 2.07 0 0 -9 -0.20 0.85 0 0 -10 0.98 0.69 0 1 0 0.77 0.07 0 -1 0 0.34 0.08 0 1 -1 2488.94 59.88 0 1 1 2463.12 59.80 0 1 -1 2438.02 59.88 0 1 -1 2341.17 59.77 0 -1 -1 2495.35 59.85 0 -1 -2 459.44 11.33 0 1 -2 445.81 11.27 0 -1 -2 458.06 11.26 0 1 -2 448.06 11.30 0 1 -2 436.22 11.12 0 -1 -2 444.44 11.28 0 1 -2 429.94 11.28 0 -1 -3 125.45 3.76 0 1 -3 131.56 3.70 0 -1 -3 131.24 3.64 0 1 -3 128.41 3.47 0 1 -3 129.34 3.69 0 1 -3 130.14 3.73 0 1 -3 128.81 3.68 0 1 -4 518.23 13.18 0 -1 -4 522.36 13.27 0 1 -4 495.23 13.19 0 -1 -4 478.84 13.01 0 1 -4 515.57 13.14 0 -1 -5 174.98 5.53 0 1 -5 164.14 5.23 0 1 -5 170.21 5.18 0 1 5 174.21 5.32 0 -1 -5 181.52 5.57 0 -1 -5 165.18 5.25 0 1 -5 183.56 5.53 0 1 -5 170.77 5.34 0 -1 -6 61.48 2.94 0 1 -6 63.43 2.90 0 -1 6 54.86 2.54 0 1 -6 59.93 2.63 0 1 -6 61.32 2.61 0 1 6 62.54 2.77 0 1 -6 56.93 2.71 0 1 -6 62.52 2.76 0 1 -6 60.93 2.60 0 -1 -6 57.49 2.75 0 -1 -6 58.22 2.90 0 1 -6 64.83 2.92 0 -1 -7 19.77 1.79 0 1 -7 16.66 1.65 0 1 -7 17.50 1.49 0 1 -7 17.38 1.45 0 1 7 17.22 1.63 0 1 -7 15.63 1.39 0 -1 -7 17.99 1.70 0 1 -7 15.89 1.73 0 1 -7 18.31 1.65 0 -1 -7 17.72 1.58 0 1 -8 10.30 1.20 0 1 -8 9.13 1.27 0 -1 -8 11.73 1.47 0 -1 -8 10.88 1.50 0 1 -8 13.34 1.52 0 1 -8 12.79 1.57 0 1 -8 11.30 1.32 0 -1 -8 10.42 1.45 0 1 -9 0.85 0.82 0 1 -9 1.71 0.84 0 -1 -9 1.22 0.96 0 1 -9 0.99 0.93 0 1 -10 2.17 0.65 0 1 -10 0.94 0.56 0 1 -10 0.88 0.65 0 -1 -10 1.68 0.70 0 -2 0 2827.61 68.99 0 2 0 2777.78 68.94 0 2 0 2791.61 68.96 0 -2 -1 22.17 0.73 0 2 -1 24.90 0.75 0 2 -1 24.70 0.75 0 2 -1 24.56 0.82 0 2 -1 25.81 0.84 0 2 1 22.84 0.68 0 -2 -1 22.61 0.73 0 -2 -2 1261.78 30.42 0 2 -2 1290.31 30.43 0 -2 -2 1234.63 30.48 0 2 -2 1295.65 30.44 0 -2 -2 1252.67 30.42 0 2 -2 1164.47 30.17 0 2 -3 3497.14 86.84 0 -2 -3 3526.51 86.91 0 -2 -3 3618.30 86.85 0 -2 -3 3497.70 86.84 0 -2 -3 3535.27 86.88 0 2 -3 3538.85 86.91 0 2 -3 3603.31 86.86 0 2 -3 3409.25 86.51 0 -2 -4 245.99 6.70 0 2 -4 242.43 6.67 0 -2 -4 252.49 6.80 0 -2 -4 241.01 6.65 0 2 -4 231.74 6.72 0 2 -4 235.54 6.67 0 2 -5 40.24 1.89 0 -2 -5 46.32 2.18 0 2 -5 37.51 1.83 0 -2 -5 43.69 1.89 0 2 5 40.30 1.98 0 -2 5 42.30 2.00 0 2 -5 41.69 1.95 0 -2 -5 42.95 2.13 0 2 -5 39.68 1.95 0 -2 -6 6.69 1.16 0 -2 -6 9.18 1.03 0 2 -6 8.59 1.02 0 2 -6 5.63 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31.50 2.28 -5 -10 -5 30.81 2.10 -5 10 -5 27.12 2.28 5 -10 5 28.08 1.77 -5 10 -5 28.87 2.15 -5 10 -5 30.88 2.22 -5 -10 -6 2.13 1.23 -5 -10 -6 2.89 1.00 -5 10 -6 3.60 1.24 -5 10 -6 2.60 1.09 -5 10 -6 2.16 0.75 -5 10 -6 2.72 1.12 -5 10 -6 3.11 1.09 -5 -10 -7 1.93 0.99 5 -10 7 1.01 0.89 -5 10 -7 1.25 0.83 -5 10 -7 1.30 0.78 -5 10 -7 1.57 0.85 5 -10 8 10.00 0.87 5 11 -9 0.39 0.61 -5 -11 9 0.06 0.69 -5 -11 9 0.22 0.41 -5 -11 9 0.39 0.46 5 11 -9 -0.46 0.59 -5 -11 8 5.21 1.07 -5 -11 8 7.65 1.26 -5 -11 8 5.91 1.09 5 11 -8 6.26 1.05 5 11 -8 6.02 1.01 5 11 -8 5.67 1.01 5 11 -8 4.76 0.92 -5 -11 7 4.48 1.34 -5 -11 7 4.07 1.14 5 11 -7 5.67 1.21 -5 -11 7 5.95 1.35 5 11 -7 5.67 1.06 5 11 -7 5.51 1.15 5 11 -7 5.82 1.05 5 11 -7 7.13 1.11 5 11 -7 6.48 1.25 5 -11 -6 2.67 1.06 5 11 -6 0.65 0.73 5 -11 -6 1.81 0.84 -5 -11 6 1.60 1.09 -5 -11 6 0.98 1.09 5 11 -6 2.05 0.86 5 11 -6 2.00 1.13 5 -11 -6 1.93 1.11 -5 -11 6 0.77 1.23 5 11 -6 0.99 0.81 5 -11 -6 2.41 0.87 5 11 -6 1.21 1.03 5 11 -6 0.59 1.05 5 11 -6 0.84 1.11 5 11 -6 1.59 1.00 5 11 -5 43.93 2.42 5 11 -5 39.59 2.32 5 11 -5 41.06 2.51 5 -11 -5 44.54 2.64 -5 -11 5 46.92 2.75 -5 -11 5 45.45 2.72 5 -11 -5 44.00 2.18 5 11 -5 45.01 2.58 5 11 -5 48.77 2.65 5 11 -5 43.49 2.49 5 -11 -5 41.06 2.26 5 11 -5 49.75 2.78 5 11 -5 47.18 2.69 5 11 -4 72.56 3.12 5 11 -4 66.48 3.01 5 11 -4 66.68 3.16 5 -11 -4 71.54 3.29 -5 -11 4 72.35 3.35 -5 -11 4 65.39 3.23 5 -11 -4 62.52 2.66 -5 -11 4 61.44 3.20 5 11 -4 68.87 3.15 5 -11 -4 70.76 2.99 5 11 -4 68.30 3.30 5 11 -4 67.51 3.16 5 -11 -4 66.78 2.95 5 -11 -4 73.23 3.06 5 11 -3 104.86 4.05 5 -11 -3 110.61 4.21 -5 11 3 102.51 3.73 -5 -11 3 104.87 4.19 -5 -11 3 104.14 4.09 5 -11 -3 101.94 3.60 5 -11 -3 115.80 3.93 5 11 -3 110.90 4.13 -5 -11 3 102.59 4.11 5 11 -3 98.58 4.00 5 -11 -3 114.57 4.07 5 -11 -3 110.96 3.94 5 11 -3 106.75 4.31 5 11 -3 109.84 4.28 5 11 -2 698.95 17.44 5 11 -2 657.89 17.31 5 11 -2 595.59 17.22 -5 11 2 646.36 17.15 5 -11 -2 655.35 17.35 5 -11 -2 658.97 17.66 -5 -11 2 619.42 17.42 -5 -11 2 639.76 17.49 5 -11 -2 636.90 17.06 5 11 -2 638.81 17.31 -5 -11 2 600.35 17.23 5 11 -2 629.01 17.35 5 -11 -2 644.14 17.19 5 -11 -2 668.07 17.46 5 -11 -2 663.22 17.30 5 11 -1 11.67 1.18 5 11 -1 10.26 1.08 -5 11 1 11.22 1.24 5 -11 -1 12.96 1.14 -5 -11 1 11.22 1.48 -5 -11 1 9.95 1.19 5 11 -1 10.58 1.15 5 11 -1 13.10 1.25 5 -11 -1 10.96 1.17 5 -11 -1 13.40 1.11 5 11 -1 14.70 1.40 5 -11 -1 9.04 1.20 -5 11 0 3.10 0.92 5 11 0 4.24 0.90 -5 -11 0 3.20 1.19 -5 -11 0 5.13 0.98 5 11 0 4.97 0.89 5 -11 0 4.16 1.00 5 11 0 2.95 0.83 5 -11 0 4.23 0.73 5 -11 0 6.23 1.07 5 -11 0 4.38 0.99 5 11 1 38.29 2.07 -5 -11 -1 36.76 2.56 -5 11 -1 44.65 2.35 -5 -11 -1 42.97 2.64 -5 -11 -1 40.89 2.20 5 -11 1 38.53 2.11 -5 11 -1 38.05 2.28 5 11 1 39.40 2.00 -5 11 -1 37.00 2.08 5 -11 1 41.90 2.26 5 -11 1 39.39 2.25 5 11 2 49.85 2.38 -5 -11 -2 56.46 3.11 -5 11 -2 59.81 2.91 -5 -11 -2 53.41 3.19 5 -11 2 55.32 2.61 -5 -11 -2 59.38 2.85 -5 -11 -2 51.48 2.61 -5 11 -2 54.15 2.82 5 11 2 56.26 2.51 5 -11 2 58.48 2.67 -5 11 -2 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-4 -4 244.28 8.07 10 4 -4 236.90 7.80 10 -4 -4 241.48 7.41 -10 -4 4 227.69 7.37 10 -4 -4 224.67 7.52 10 4 -4 240.65 7.41 10 -4 -4 251.18 7.52 10 4 -4 251.97 7.51 10 4 -4 248.60 7.55 10 -4 -4 244.83 7.50 10 4 -4 240.83 7.39 10 -4 -4 255.72 7.58 10 -4 -4 252.61 7.63 10 4 -4 246.38 7.61 10 -4 -3 231.01 7.79 -10 4 3 255.97 7.70 -10 -4 3 252.98 7.61 10 -4 -3 237.89 7.55 10 4 -3 247.53 7.60 10 -4 -3 263.62 8.23 10 4 -3 247.61 7.69 -10 -4 3 237.16 7.43 10 4 -3 260.61 7.81 10 -4 -3 251.71 7.94 10 -4 -3 257.91 7.66 10 4 -3 243.09 7.56 10 4 -3 248.31 7.67 10 -4 -3 265.57 7.74 10 4 -3 239.54 7.49 10 -4 -3 253.29 7.62 10 4 -3 248.41 7.64 -10 4 2 159.43 5.22 -10 -4 2 149.67 5.06 -10 4 2 161.44 5.39 10 -4 -2 148.41 5.08 10 4 -2 147.85 5.05 10 4 -2 140.06 5.15 10 -4 -2 162.48 5.60 10 4 -2 156.03 5.36 10 -4 -2 149.16 5.52 10 4 -2 149.70 5.39 10 -4 -2 152.64 5.06 10 4 -2 151.33 5.10 10 4 -2 158.05 5.24 10 4 -2 140.80 4.82 10 -4 -2 157.15 5.24 10 4 -2 145.77 5.02 10 -4 -2 156.60 5.04 10 -4 -2 150.14 5.20 10 4 -2 146.18 5.05 10 -4 -1 104.83 4.50 -10 4 1 128.17 4.53 -10 -4 1 130.57 4.48 10 -4 -1 125.46 4.45 10 4 -1 124.84 4.47 10 4 -1 121.62 4.52 -10 4 1 132.24 4.74 10 -4 -1 131.53 4.76 10 4 -1 128.09 4.77 -10 4 1 126.11 4.53 -10 -4 1 129.25 4.49 10 4 -1 128.17 4.85 10 -4 -1 135.77 4.50 10 4 -1 118.70 4.34 10 4 -1 122.77 4.52 10 4 -1 123.70 4.27 10 4 -1 123.76 4.40 10 -4 -1 122.56 4.19 10 -4 -1 126.23 4.54 -10 4 0 30.22 1.91 -10 -4 0 31.92 1.88 10 -4 0 29.96 1.89 10 4 0 30.76 1.93 10 4 0 28.67 1.89 -10 4 0 30.24 1.94 10 -4 0 33.23 1.97 10 4 0 28.97 2.03 -10 -4 0 28.35 2.10 10 -4 0 31.65 1.89 -10 4 0 28.94 1.93 10 4 0 29.63 1.88 -10 4 0 32.66 2.00 -10 -4 0 30.41 1.93 10 -4 0 30.26 2.22 10 4 0 33.20 2.26 -10 4 -1 92.72 3.77 -10 -4 -1 93.59 3.77 10 4 1 82.49 3.48 10 -4 1 98.85 3.80 10 4 1 86.85 3.67 -10 4 -1 95.74 3.82 10 4 1 94.18 4.14 -10 -4 -1 87.25 4.09 10 4 1 99.60 3.97 10 -4 1 92.62 3.63 10 4 1 90.96 3.60 10 -4 1 101.25 3.75 -10 4 -1 89.74 3.91 -10 -4 -1 94.35 4.14 10 -4 1 98.94 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5 0 10.59 1.32 -10 -5 0 9.82 1.24 10 -5 0 12.40 1.59 10 5 0 10.76 1.56 10 5 1 0.87 0.99 10 -5 1 0.94 0.84 10 5 1 1.48 0.85 -10 5 -1 1.51 0.87 -10 -5 -1 1.15 0.80 -10 5 -1 0.75 0.94 10 5 1 0.58 0.73 10 -5 1 0.97 0.98 10 5 1 0.35 0.93 -10 -5 -1 0.68 1.04 -10 5 -1 1.62 0.97 -10 5 -1 0.91 0.93 10 -5 1 1.12 0.91 10 5 1 0.25 0.85 10 -5 1 0.76 0.97 -10 5 -1 1.79 0.92 -10 -5 -1 0.57 0.83 10 -5 1 1.30 1.08 10 5 1 0.84 1.20 10 5 2 5.58 1.27 10 -5 2 6.87 1.19 10 5 2 7.56 1.26 -10 5 -2 7.55 1.12 -10 -5 -2 8.71 1.46 10 -5 2 7.61 1.21 10 5 2 10.19 1.34 -10 5 -2 7.89 1.40 -10 5 -2 9.01 1.47 10 -5 2 7.91 1.16 10 5 2 8.78 1.18 10 -5 2 9.61 1.27 -10 -5 -2 9.74 1.18 -10 5 -2 7.87 1.14 -10 5 -2 7.59 1.25 -10 -5 -2 8.66 1.21 10 -5 2 8.10 1.47 10 5 2 8.42 1.44 -10 -5 -3 40.16 2.49 -10 5 -3 41.97 2.59 -10 -5 -3 40.60 2.73 10 -5 3 40.11 2.24 10 -5 3 43.77 2.34 10 5 3 40.66 2.29 -10 5 -3 40.22 2.56 10 5 3 36.24 2.27 -10 5 -3 43.59 2.36 -10 -5 -3 38.69 2.25 10 -5 3 37.69 2.33 -10 -5 -3 40.60 2.27 -10 -5 -4 32.08 2.15 -10 5 -4 30.89 2.17 10 -5 4 28.84 1.67 10 -5 4 27.55 1.76 10 5 4 25.35 1.74 -10 5 -4 28.67 2.12 -10 5 -4 29.16 1.82 -10 -5 -4 25.75 1.76 -10 -5 -4 26.04 1.74 -10 -5 -5 6.26 1.07 10 -5 5 5.47 1.13 -10 -5 -5 5.35 0.82 -10 5 -5 5.51 0.88 -10 -5 -5 5.09 0.86 10 -5 5 6.23 0.92 10 5 5 6.39 0.91 -10 5 -5 5.44 1.03 -10 5 -5 6.58 1.09 10 5 5 6.52 1.07 -10 5 -6 1.71 0.46 10 5 6 1.27 0.58 -10 -6 9 5.63 0.84 10 6 -8 3.33 0.74 -10 -6 8 4.74 1.16 10 6 -8 5.78 0.84 10 -6 -8 4.08 0.92 10 6 -7 0.80 0.82 10 -6 -7 0.24 0.75 10 6 -7 1.91 0.85 -10 -6 7 1.20 1.24 10 -6 -7 1.36 0.80 10 6 -7 1.01 0.78 10 6 -7 0.83 0.94 10 6 -6 17.67 1.51 10 6 -6 19.03 1.66 10 -6 -6 19.78 1.64 10 6 -6 19.98 1.62 10 -6 -6 20.05 1.80 10 6 -6 18.52 1.69 10 -6 -6 16.54 1.34 10 -6 -6 20.47 1.60 10 6 -6 18.52 1.57 -10 6 5 41.25 2.32 -10 -6 5 43.43 2.29 10 -6 -5 38.46 2.18 10 6 -5 40.24 2.26 10 6 -5 45.62 2.48 10 6 -5 39.98 2.45 10 -6 -5 37.48 2.66 10 6 -5 43.50 2.44 -10 -6 5 44.17 2.42 10 -6 -5 46.20 2.40 10 6 -5 45.84 2.36 10 6 -5 48.46 2.55 10 -6 -5 46.20 2.47 10 -6 -5 43.38 2.38 10 6 -5 44.49 2.41 10 6 -5 42.72 2.38 10 6 -5 46.13 2.40 10 -6 -5 48.96 2.56 10 -6 -5 46.54 2.31 10 6 -5 46.41 2.55 10 -6 -5 45.42 2.38 10 6 -4 5.10 1.09 10 -6 -4 4.56 0.98 10 6 -4 6.35 1.03 10 6 -4 7.45 1.33 10 6 -4 4.88 1.20 -10 6 4 9.01 1.24 -10 -6 4 6.38 1.16 10 -6 -4 5.13 1.23 10 6 -4 6.08 1.20 10 -6 -4 6.74 1.20 -10 -6 4 6.72 1.11 10 6 -4 6.49 1.14 10 -6 -4 8.21 1.17 10 6 -4 8.13 1.24 10 -6 -4 6.81 1.24 10 6 -4 6.09 1.25 10 -6 -4 4.94 1.15 10 6 -4 6.82 1.21 10 -6 -4 5.17 1.32 10 6 -4 5.64 1.22 10 -6 -4 5.77 1.19 10 6 -3 233.52 7.34 -10 6 3 242.25 7.21 -10 -6 3 221.21 7.03 10 -6 -3 225.16 7.05 10 6 -3 219.33 7.02 10 6 -3 227.88 7.34 10 -6 -3 224.19 7.65 -10 -6 3 214.27 7.09 10 -6 -3 214.18 7.50 10 6 -3 227.12 7.31 10 -6 -3 249.44 7.24 10 6 -3 232.11 7.12 10 6 -3 240.17 7.40 10 -6 -3 234.77 7.36 10 6 -3 235.11 7.32 10 -6 -3 231.91 7.24 10 -6 -3 234.91 7.24 10 6 -3 220.76 7.06 10 6 -2 71.40 3.33 -10 6 2 79.34 3.18 -10 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86.03 3.74 10 -7 -4 88.42 3.83 10 7 -4 95.56 3.71 10 -7 -4 97.08 3.68 10 7 -4 97.32 3.65 10 7 -4 104.78 4.01 10 -7 -4 93.43 3.88 10 7 -4 99.06 3.92 10 -7 -4 97.26 3.86 10 -7 -4 97.64 3.76 10 -7 -4 96.46 3.72 10 7 -3 115.70 4.37 -10 7 3 108.76 4.03 -10 -7 3 112.29 3.98 10 -7 -3 111.19 4.03 10 7 -3 98.35 3.90 10 7 -3 104.44 4.29 10 -7 -3 113.21 4.63 -10 7 3 117.23 4.44 -10 -7 3 115.10 4.15 -10 -7 3 110.70 4.20 10 -7 -3 99.68 4.37 10 7 -3 111.06 4.35 10 -7 -3 109.18 4.02 10 7 -3 108.03 4.00 10 -7 -3 115.24 4.31 10 7 -3 112.04 4.32 10 7 -3 111.20 4.26 10 -7 -3 114.31 4.21 10 -7 -3 109.00 4.16 10 7 -3 104.38 3.95 10 7 -2 0.22 1.02 10 -7 -2 0.25 0.78 10 7 -2 -0.08 0.80 10 7 -2 0.90 1.07 -10 7 2 -0.35 0.75 -10 -7 2 0.71 0.78 10 -7 -2 0.82 0.94 -10 -7 2 1.25 0.84 -10 -7 2 0.36 0.82 -10 7 2 0.68 0.84 -10 -7 2 1.17 0.82 10 -7 -2 0.13 1.16 10 7 -2 1.33 1.14 10 -7 -2 0.99 0.89 10 7 -2 -0.33 0.86 10 7 -2 1.18 1.05 10 -7 -2 0.85 1.06 10 -7 -2 1.32 1.06 -10 7 1 15.34 1.35 -10 -7 1 13.40 1.31 10 -7 -1 14.33 1.35 10 7 -1 14.11 1.29 10 7 -1 14.54 1.54 -10 7 1 16.07 1.67 -10 -7 1 14.23 1.42 -10 7 1 15.96 1.43 -10 -7 1 16.60 1.37 -10 -7 1 14.93 1.37 10 7 -1 14.31 1.71 10 -7 -1 17.53 1.43 10 7 -1 15.74 1.36 10 7 -1 13.36 1.23 10 -7 -1 15.42 1.56 10 7 -1 16.47 1.67 10 -7 -1 15.04 1.40 -10 7 0 99.39 3.80 -10 -7 0 95.60 3.64 10 -7 0 91.68 3.65 10 7 0 89.21 3.60 10 7 0 87.88 3.65 -10 7 0 97.91 4.15 10 7 0 106.78 4.22 -10 -7 0 90.05 3.59 -10 7 0 103.12 3.85 -10 -7 0 98.47 3.67 10 -7 0 102.77 4.47 10 7 0 109.66 4.32 -10 -7 0 93.59 3.78 10 7 0 92.53 3.61 10 7 0 101.57 4.08 10 -7 0 107.96 3.96 10 -7 0 100.96 3.70 10 -7 0 97.87 3.62 10 -7 1 215.98 6.90 10 7 1 198.73 6.85 -10 7 -1 229.03 7.40 -10 7 -1 216.92 7.02 -10 -7 -1 215.60 6.90 10 7 1 211.34 7.38 10 7 1 236.31 7.46 -10 7 -1 225.20 7.29 10 -7 1 235.58 7.16 -10 7 -1 219.04 7.25 10 -7 1 237.27 6.96 10 7 1 239.03 6.94 -10 7 -1 212.50 6.98 -10 -7 -1 210.00 6.83 -10 7 -1 232.71 7.10 -10 -7 -1 235.70 6.99 10 -7 1 235.54 7.69 10 7 1 232.65 7.49 10 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14.04 1.36 -10 -8 6 14.72 1.38 -10 -8 6 10.98 1.35 10 -8 -6 11.54 1.34 10 8 -6 12.61 1.41 -10 -8 6 17.17 1.72 10 -8 -6 10.70 1.30 10 8 -6 12.49 1.21 10 8 -6 11.96 1.36 10 8 -6 10.41 1.22 10 8 -6 12.39 1.40 10 8 -5 10.10 1.33 10 -8 -5 11.14 1.22 10 8 -5 10.28 1.19 -10 -8 5 10.78 1.27 -10 -8 5 12.54 1.48 10 8 -5 14.98 1.59 -10 -8 5 12.20 1.61 10 -8 -5 10.84 1.38 10 -8 -5 9.71 1.16 10 -8 -5 11.39 1.45 10 8 -5 14.41 1.49 10 8 -5 13.24 1.47 10 8 -5 13.00 1.48 10 8 -4 0.60 0.91 10 -8 -4 -0.60 0.82 10 8 -4 1.11 0.91 10 -8 -4 -0.27 0.97 10 8 -4 -0.87 0.93 -10 8 4 0.56 0.92 -10 -8 4 1.16 0.92 -10 -8 4 0.96 0.88 10 -8 -4 1.43 0.91 10 8 -4 0.09 0.90 10 -8 -4 0.50 0.80 10 8 -4 -0.16 0.84 -10 -8 4 0.35 1.12 10 -8 -4 2.00 1.19 10 8 -4 0.87 1.09 10 -8 -4 0.35 0.88 10 -8 -4 1.17 1.09 10 8 -4 -0.31 1.06 10 -8 -4 1.14 0.94 10 8 -4 1.44 1.11 10 8 -4 -0.80 0.96 10 8 -3 148.05 5.11 -10 -8 3 128.96 4.54 10 -8 -3 120.73 4.49 10 8 -3 131.83 5.12 10 8 -3 142.25 5.05 10 -8 -3 133.66 5.24 -10 8 3 152.19 5.24 -10 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2.52 0.69 -10 8 -5 3.20 0.78 -10 8 -5 2.68 0.82 10 8 5 3.49 0.74 -10 -9 8 1.03 0.76 10 9 -8 0.39 0.63 10 9 -8 1.15 0.60 10 -9 -8 1.78 0.65 -10 -9 7 85.18 3.25 10 9 -7 88.47 3.38 10 -9 -7 84.28 3.27 10 9 -7 94.09 3.40 10 -9 -7 85.63 3.29 10 9 -7 84.60 3.38 10 9 -6 9.38 1.19 -10 -9 6 8.23 1.18 -10 -9 6 7.41 1.20 10 9 -6 8.73 1.27 -10 -9 6 9.24 1.49 10 -9 -6 8.07 1.22 10 9 -6 6.77 1.15 10 9 -6 8.53 1.16 10 9 -6 8.71 1.13 10 9 -5 2.96 1.05 -10 -9 5 3.28 1.02 -10 -9 5 1.86 1.00 -10 -9 5 2.79 1.17 10 -9 -5 4.36 1.09 10 9 -5 4.88 1.18 10 -9 -5 4.34 0.85 10 -9 -5 3.33 1.13 10 9 -5 3.88 1.09 10 9 -5 3.08 1.02 10 9 -5 3.03 0.93 -10 -9 4 20.77 1.70 10 9 -4 18.03 1.51 10 -9 -4 19.14 1.37 -10 -9 4 19.84 1.74 10 -9 -4 20.86 1.77 10 -9 -4 17.23 1.37 10 9 -4 19.43 1.72 10 -9 -4 19.04 1.72 10 9 -4 17.73 1.77 10 -9 -4 18.35 1.51 10 9 -4 14.04 1.46 10 -9 -4 17.02 1.45 10 9 -4 15.63 1.38 10 9 -3 195.83 6.54 10 9 -3 180.68 6.53 10 9 -3 199.65 6.49 -10 9 3 194.30 6.59 10 -9 -3 189.88 6.70 -10 -9 3 194.43 6.35 -10 -9 3 175.98 6.25 -10 -9 3 186.08 5.87 10 -9 -3 180.62 6.61 10 9 -3 202.40 6.49 10 -9 -3 185.38 5.93 -10 -9 3 202.16 6.42 10 9 -3 195.81 6.47 10 -9 -3 196.78 6.34 10 -9 -3 191.89 6.22 10 9 -3 192.58 6.12 10 9 -2 11.47 1.44 10 9 -2 12.07 1.54 10 -9 -2 12.35 1.39 -10 9 2 12.15 1.60 -10 -9 2 10.90 1.32 -10 -9 2 12.31 1.42 -10 -9 2 11.02 1.14 10 -9 -2 13.81 1.75 10 9 -2 11.62 1.67 10 -9 -2 12.91 1.21 10 9 -2 11.36 1.56 10 -9 -2 11.17 1.47 10 9 -2 11.68 1.55 10 -9 -2 15.19 1.54 10 -9 -2 11.50 1.53 10 9 -1 204.29 6.86 10 9 -1 193.21 6.53 -10 -9 1 196.25 6.15 -10 -9 1 182.58 6.38 10 9 -1 212.61 7.00 -10 -9 1 202.85 6.63 10 -9 -1 208.68 6.25 10 9 -1 209.80 6.82 10 -9 -1 217.97 6.67 10 9 -1 216.83 6.86 10 -9 -1 203.27 6.50 10 -9 -1 204.82 6.70 10 9 0 0.23 0.95 -10 9 0 2.20 1.04 10 9 0 1.44 0.86 -10 -9 0 0.81 0.91 -10 -9 0 1.28 0.77 -10 -9 0 0.43 0.69 10 -9 0 2.55 1.36 10 9 0 1.71 1.31 10 -9 0 0.72 0.70 10 9 0 0.11 1.06 10 -9 0 0.84 0.87 10 9 0 -0.11 1.16 10 -9 0 0.76 0.84 10 9 1 29.25 2.18 10 -9 1 23.23 2.05 10 -9 1 22.60 1.51 10 9 1 24.88 1.97 -10 9 -1 23.62 1.79 10 -9 1 21.49 1.65 -10 9 -1 24.59 1.78 10 -9 1 21.73 1.55 10 9 2 39.02 2.37 -10 9 -2 41.32 2.44 10 -9 2 38.20 2.01 -10 9 -2 39.36 2.34 10 -9 2 43.87 2.61 10 9 2 38.42 2.42 -10 -9 -3 14.90 1.48 10 9 3 13.87 1.44 -10 9 -3 14.54 1.54 -10 9 -3 17.17 1.58 10 -9 3 14.89 1.40 -10 -9 -3 15.57 1.47 10 9 3 13.33 1.32 -10 -9 -4 0.26 0.74 10 -9 4 -0.15 0.70 -10 -9 -4 -0.22 0.75 -10 9 -4 1.69 0.88 -10 9 -4 -0.73 0.81 10 9 4 0.83 0.80 -10 -9 -5 0.73 0.60 -10 9 -5 0.06 0.62 -10 9 -5 -0.33 0.64 10 9 5 -0.58 0.53 10 10 -8 -0.10 0.49 10 10 -8 0.05 0.54 -10 -10 7 0.06 0.71 10 10 -7 0.81 0.82 -10 -10 7 1.20 0.90 10 -10 -7 1.02 0.78 10 10 -7 -0.07 0.83 10 10 -7 2.15 0.82 10 -10 -7 1.16 0.84 10 10 -6 71.26 2.92 -10 -10 6 64.44 2.91 -10 -10 6 66.50 3.01 -10 -10 6 69.33 3.22 10 10 -6 67.40 3.05 10 -10 -6 70.69 3.01 10 10 -6 80.51 3.12 10 10 -6 67.10 2.92 10 -10 -6 69.82 2.95 10 10 -6 64.71 2.77 10 10 -5 11.74 1.42 -10 -10 5 14.17 1.43 -10 -10 5 15.13 1.61 -10 -10 5 13.64 1.55 10 -10 -5 14.25 1.49 10 10 -5 14.71 1.50 10 10 -5 14.94 1.57 10 10 -5 11.57 1.23 -10 -10 4 -0.40 1.01 10 10 -4 0.95 0.91 -10 -10 4 0.53 0.98 10 10 -4 0.66 0.85 10 -10 -4 0.31 0.73 10 -10 -4 0.10 1.13 10 10 -4 2.54 1.15 10 -10 -4 0.24 0.85 10 10 -4 0.80 1.11 10 10 -4 0.42 0.76 10 10 -3 173.15 5.89 -10 -10 3 171.79 5.83 10 -10 -3 173.30 6.17 10 10 -3 172.48 5.88 -10 -10 3 167.23 5.65 10 10 -3 173.70 6.01 10 -10 -3 164.84 5.81 10 10 -3 176.06 5.95 10 -10 -3 178.89 5.80 10 -10 -3 170.89 5.62 10 10 -3 158.62 5.43 10 -10 -3 167.83 5.52 10 10 -3 152.82 5.50 10 10 -2 21.04 1.85 10 10 -2 27.24 1.99 -10 10 2 24.65 1.97 10 -10 -2 23.48 2.16 10 10 -2 23.82 2.04 -10 -10 2 19.79 1.72 -10 -10 2 21.14 1.82 10 10 -2 26.64 2.08 10 -10 -2 21.07 1.84 10 10 -2 24.87 2.05 10 -10 -2 23.38 1.84 10 -10 -2 24.53 1.95 10 10 -1 60.67 3.02 10 10 -1 56.31 2.76 -10 -10 1 56.11 2.69 -10 -10 1 60.39 2.87 10 10 -1 59.09 2.95 10 -10 -1 55.81 2.80 10 10 -1 58.88 3.02 10 -10 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12.41 1.47 -10 11 -2 10.82 1.24 -10 11 -2 11.77 1.34 10 11 2 13.79 1.42 10 -11 2 9.90 1.07 -10 -11 -3 1.04 0.86 10 11 3 1.73 0.79 -10 11 -3 1.79 0.78 -10 11 -3 0.62 0.82 10 11 3 1.55 0.83 -10 -11 -4 0.18 0.65 -10 11 -4 -0.07 0.61 -10 11 -4 -0.07 0.66 10 11 4 0.28 0.58 -10 -11 -5 1.97 0.47 -10 -12 7 3.28 0.69 -10 -12 7 3.60 0.81 10 12 -7 2.35 0.63 10 -12 -7 3.22 0.71 10 12 -6 2.91 0.85 -10 -12 6 3.01 0.85 -10 -12 6 1.62 0.87 10 -12 -6 2.10 0.83 10 -12 -6 2.34 0.87 10 12 -6 1.78 0.87 10 12 -5 2.39 0.99 -10 -12 5 3.51 1.00 10 12 -5 4.42 1.07 -10 -12 5 3.41 0.98 10 12 -5 4.67 1.08 10 12 -4 48.68 2.55 -10 -12 4 45.29 2.51 10 12 -4 51.50 2.67 10 -12 -4 46.53 2.52 10 -12 -4 49.21 2.57 10 12 -4 48.49 2.69 10 12 -4 44.26 2.32 10 12 -3 146.67 5.26 10 12 -3 158.48 5.30 -10 -12 3 145.23 5.25 10 12 -3 155.84 5.40 10 -12 -3 146.62 5.17 10 -12 -3 155.42 5.29 10 -12 -3 148.78 4.96 10 12 -3 139.81 5.05 10 12 -2 13.55 1.46 -10 -12 2 11.81 1.45 10 12 -2 12.65 1.56 10 12 -2 13.54 1.56 10 -12 -2 13.91 1.46 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2.80 11 3 -4 61.54 2.88 11 3 -4 61.88 2.97 11 3 -4 57.97 2.89 11 -3 -4 61.58 3.31 11 3 -4 61.04 3.18 11 -3 -4 67.74 3.02 11 3 -4 57.90 2.81 11 -3 -4 66.51 2.94 11 3 -4 61.71 2.88 11 3 -4 62.78 2.81 11 -3 -4 64.91 2.85 11 3 -4 61.73 2.72 11 -3 -4 61.42 2.88 11 -3 -4 63.15 2.96 11 3 -4 64.70 3.03 11 3 -3 9.35 1.28 11 -3 -3 10.35 1.26 11 3 -3 9.18 1.23 11 -3 -3 10.86 1.49 -11 3 3 8.76 1.23 -11 -3 3 10.41 1.30 11 -3 -3 12.80 1.55 11 -3 -3 10.44 1.46 11 3 -3 10.28 1.44 11 -3 -3 9.77 1.28 11 3 -3 7.85 1.29 11 3 -3 9.88 1.28 11 3 -3 9.38 1.01 11 -3 -3 9.65 1.27 11 3 -3 9.38 1.25 11 -3 -3 8.22 1.25 11 3 -3 8.34 1.07 11 -3 -3 10.01 1.35 11 3 -2 9.03 1.29 11 -3 -2 7.31 1.15 11 3 -2 8.25 1.14 11 3 -2 7.06 1.27 -11 3 2 7.94 1.20 -11 -3 2 9.17 1.17 11 -3 -2 11.44 1.39 -11 3 2 7.51 1.21 11 -3 -2 7.17 1.36 11 3 -2 7.48 1.43 11 -3 -2 9.85 1.29 11 3 -2 8.11 1.24 11 3 -2 7.18 1.11 11 3 -2 7.03 1.06 11 -3 -2 9.93 1.29 11 -3 -2 8.04 1.10 11 3 -2 7.57 1.04 11 -3 -2 6.81 1.30 11 3 -2 8.47 1.19 11 -3 -1 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3.73 0.77 -15 0 4 3.93 0.82 15 0 -4 4.44 0.79 15 0 -4 5.48 0.81 -15 0 3 -0.63 0.77 15 0 -3 -0.42 0.72 15 0 -3 -0.14 0.56 15 0 -3 -0.12 0.66 -15 0 2 1.64 0.76 15 0 -2 3.96 0.91 15 0 -2 2.13 0.74 15 0 -2 2.43 0.66 15 0 -2 2.97 0.71 -15 0 1 0.30 0.66 15 0 -1 -0.58 0.71 15 0 -1 0.52 0.58 15 0 -1 0.47 0.56 -15 0 0 4.35 0.75 15 0 0 4.60 0.86 15 0 0 4.25 0.72 15 0 0 4.19 0.71 15 0 0 3.91 0.61 -15 0 -1 -0.42 0.54 15 0 1 0.70 0.59 15 0 1 -0.12 0.52 15 0 1 -0.16 0.49 -15 1 6 0.08 0.45 15 1 -6 0.23 0.43 15 1 -6 0.58 0.44 15 -1 -6 -0.25 0.43 -15 1 5 11.96 1.04 15 1 -5 13.77 1.02 15 -1 -5 13.67 1.00 -15 1 4 13.87 1.12 15 1 -4 14.88 1.11 15 -1 -4 12.42 0.90 15 1 -4 13.91 1.12 15 -1 -4 15.83 1.15 -15 1 3 10.28 1.04 15 1 -3 10.23 1.02 15 1 -3 8.84 0.77 15 -1 -3 7.45 0.83 15 -1 -3 8.34 0.93 15 1 -3 10.07 0.97 -15 1 2 0.82 0.69 15 -1 -2 0.99 0.78 15 1 -2 1.13 0.81 15 1 -2 0.66 0.63 15 1 -2 0.63 0.54 15 -1 -2 1.46 0.63 15 -1 -2 0.72 0.67 15 1 -2 1.71 0.66 -15 1 1 5.75 0.83 15 1 -1 5.57 0.81 15 1 -1 4.84 0.75 15 -1 -1 4.24 0.76 15 -1 -1 4.22 0.76 15 1 -1 5.44 0.74 -15 1 0 3.44 0.72 15 -1 0 6.02 0.91 15 1 0 5.11 0.88 15 1 0 4.94 0.76 15 1 0 5.57 0.72 15 -1 0 4.40 0.70 15 -1 0 4.55 0.68 15 1 0 4.27 0.58 15 1 1 13.94 0.94 15 1 1 15.28 0.94 15 -1 1 13.51 0.93 -15 1 -1 15.06 0.97 15 -1 1 15.48 1.05 15 1 1 14.21 1.03 -15 2 6 0.22 0.49 -15 -2 6 0.89 0.46 15 2 -6 1.49 0.47 15 -2 -6 0.84 0.44 -15 2 5 1.37 0.61 -15 -2 5 1.70 0.61 15 2 -5 1.06 0.59 15 -2 -5 2.58 0.63 15 2 -5 1.45 0.57 15 -2 -5 2.43 0.58 15 -2 -4 5.58 0.82 15 2 -4 4.86 0.80 -15 2 4 5.68 0.87 -15 -2 4 5.05 0.84 15 -2 -4 5.61 0.82 15 2 -4 4.61 0.77 15 -2 -4 4.85 0.68 15 -2 -4 4.65 0.81 15 2 -3 1.94 0.78 -15 2 3 2.01 0.77 -15 -2 3 0.54 0.70 15 -2 -3 0.18 0.65 15 2 -3 0.98 0.70 15 -2 -3 0.88 0.63 15 -2 -3 0.60 0.67 15 2 -3 0.80 0.62 -15 2 2 3.63 0.81 -15 -2 2 4.35 0.80 15 -2 -2 3.17 0.89 15 2 -2 2.05 0.82 15 -2 -2 3.72 0.82 15 2 -2 3.65 0.80 15 2 -2 3.34 0.63 15 -2 -2 3.36 0.73 15 -2 -2 3.31 0.79 15 2 -2 3.81 0.68 -15 2 1 1.40 0.66 -15 -2 1 1.43 0.65 15 -2 -1 1.51 0.70 15 2 -1 2.25 0.66 15 2 -1 1.30 0.57 15 -2 -1 0.70 0.62 15 -2 -1 2.63 0.71 15 2 -1 1.46 0.53 -15 2 0 1.18 0.60 -15 -2 0 1.00 0.59 15 -2 0 1.00 0.69 15 2 0 1.18 0.72 15 -2 0 0.88 0.61 15 2 0 1.06 0.63 15 2 0 0.96 0.53 15 -2 0 1.26 0.58 15 -2 0 1.31 0.57 -15 2 -1 14.78 0.95 -15 -2 -1 15.57 0.96 15 -2 1 16.85 1.07 15 2 1 15.15 1.05 15 -2 1 15.46 0.96 15 2 1 15.80 0.96 15 2 1 15.59 0.93 -15 3 6 5.67 0.59 -15 -3 6 4.64 0.58 15 3 -6 5.36 0.62 -15 3 5 0.97 0.56 -15 -3 5 0.59 0.55 15 3 -5 -0.34 0.57 15 -3 -5 -0.50 0.54 15 3 -5 0.14 0.51 15 3 -5 0.73 0.56 -15 3 4 17.59 1.20 -15 -3 4 18.78 1.20 15 -3 -4 17.37 1.16 15 3 -4 16.08 1.12 15 -3 -4 14.31 1.00 15 -3 -4 17.69 1.17 15 3 -4 18.07 1.20 15 -3 -4 17.23 1.14 15 3 -4 18.20 1.25 15 3 -3 21.86 1.45 -15 3 3 22.51 1.38 -15 -3 3 26.41 1.45 15 -3 -3 23.69 1.38 15 3 -3 22.60 1.33 15 -3 -3 22.04 1.29 15 -3 -3 22.95 1.41 15 3 -2 5.85 0.86 -15 3 2 7.11 0.88 -15 -3 2 8.23 0.93 15 -3 -2 5.89 0.95 15 3 -2 8.31 1.05 15 -3 -2 6.65 0.86 15 3 -2 6.71 0.84 15 3 -2 4.70 0.62 15 -3 -2 5.24 0.80 15 -3 -2 5.84 0.88 15 3 -2 5.21 0.68 -15 -3 1 9.05 0.88 -15 3 1 6.99 0.84 15 -3 -1 8.32 0.89 15 3 -1 7.87 0.86 15 3 -1 6.19 0.71 15 -3 -1 6.94 0.83 15 -3 -1 7.01 0.87 -15 3 0 0.63 0.58 -15 -3 0 0.09 0.52 15 -3 0 0.58 0.65 15 3 0 -0.13 0.67 15 -3 0 0.46 0.54 15 3 0 -0.14 0.51 15 3 0 -0.28 0.53 15 -3 0 -0.19 0.55 15 -3 0 -0.19 0.55 -15 3 -1 16.01 0.96 -15 -3 -1 17.62 0.95 15 -3 1 15.58 1.07 15 3 1 16.59 1.09 15 -3 1 16.60 0.97 15 3 1 16.23 0.95 -15 4 5 9.66 0.83 -15 -4 5 11.89 0.85 15 4 -5 9.75 0.87 15 4 -5 7.77 0.74 15 -4 -5 9.38 0.79 15 4 -5 10.65 0.87 -15 4 4 11.67 1.01 -15 -4 4 14.87 1.06 15 -4 -4 14.75 1.01 15 4 -4 12.61 0.95 15 -4 -4 13.67 0.97 15 -4 -4 11.69 0.97 15 4 -4 12.94 0.99 15 4 -4 15.00 1.07 15 4 -3 2.16 0.74 -15 4 3 1.96 0.66 -15 -4 3 2.15 0.66 15 -4 -3 2.91 0.70 15 4 -3 2.63 0.67 15 -4 -3 2.75 0.68 15 4 -2 0.53 0.58 -15 4 2 1.21 0.62 -15 -4 2 0.69 0.59 15 -4 -2 0.71 0.71 15 4 -2 0.74 0.68 15 -4 -2 1.62 0.64 15 4 -2 0.20 0.61 15 -4 -2 0.87 0.65 15 -4 -2 0.58 0.64 -15 4 1 1.39 0.66 -15 -4 1 2.51 0.63 15 -4 -1 3.13 0.67 15 4 -1 1.61 0.59 15 4 -1 1.94 0.49 15 -4 -1 2.33 0.69 15 -4 -1 3.31 0.69 -15 4 0 1.79 0.57 -15 -4 0 1.08 0.52 15 -4 0 3.46 0.76 15 4 0 2.57 0.73 15 -4 0 2.84 0.60 15 4 0 1.09 0.53 15 4 0 1.24 0.49 15 -4 0 2.14 0.62 -15 4 -1 0.28 0.40 15 -4 1 0.77 0.48 15 4 1 0.45 0.50 -15 5 5 1.80 0.51 15 5 -5 0.74 0.54 15 5 -5 2.29 0.55 15 5 -4 11.45 1.01 -15 5 4 11.59 0.90 15 -5 -4 11.54 0.89 15 5 -4 10.60 0.85 15 5 -4 8.98 0.91 15 -5 -4 12.69 0.97 15 5 -3 2.14 0.72 15 -5 -3 0.65 0.52 15 5 -3 2.02 0.58 15 -5 -3 0.35 0.60 -15 5 3 0.49 0.58 15 5 -2 0.05 0.59 -15 5 2 0.05 0.60 15 -5 -2 0.07 0.71 15 5 -2 1.13 0.74 15 -5 -2 0.56 0.57 15 5 -2 0.72 0.53 15 -5 -2 0.73 0.64 -15 5 1 0.05 0.53 15 -5 -1 1.08 0.56 15 5 -1 -0.17 0.51 15 -5 -1 -0.10 0.62 15 -5 -1 0.62 0.60 -15 5 0 1.26 0.52 15 -5 0 0.64 0.63 15 5 0 0.66 0.61 15 5 0 0.96 0.54 15 -5 0 0.75 0.53 15 -5 0 0.53 0.56 15 6 -5 14.85 0.95 15 6 -4 1.10 0.60 -15 6 4 0.36 0.48 15 -6 -4 1.17 0.57 15 -6 -4 0.83 0.53 15 6 -4 0.38 0.50 15 6 -3 2.92 0.72 15 6 -3 1.45 0.53 -15 6 3 1.34 0.56 15 6 -3 1.26 0.50 15 -6 -3 1.87 0.60 15 -6 -3 1.43 0.63 15 6 -3 2.47 0.62 15 6 -2 19.70 1.20 -15 6 2 21.32 1.14 15 -6 -2 20.82 1.36 15 6 -2 20.00 1.31 15 6 -2 18.35 1.02 15 -6 -2 19.04 1.19 -15 6 1 8.22 0.70 15 6 -1 7.73 0.78 15 -6 0 5.11 0.75 15 6 0 3.36 0.71 15 -6 0 3.82 0.60 15 6 0 3.38 0.59 15 -6 0 4.61 0.63 15 7 -5 1.03 0.44 15 7 -4 16.46 1.04 15 -7 -4 15.69 0.97 15 -7 -4 16.06 0.93 15 7 -3 6.82 0.79 15 -7 -3 6.13 0.74 15 -7 -3 7.95 0.76 15 7 -3 5.44 0.64 15 7 -2 16.81 1.06 15 -7 -2 17.12 1.19 15 7 -2 19.65 1.23 15 7 -2 17.28 1.06 15 -7 -2 17.98 1.11 15 -7 -1 2.56 0.58 15 7 -1 0.99 0.53 15 7 0 16.88 1.08 15 8 -4 0.77 0.48 15 -8 -4 1.10 0.44 15 8 -3 2.10 0.57 15 -8 -3 2.35 0.56 15 -8 -3 2.32 0.49 15 8 -2 -0.17 0.42 15 8 -2 0.36 0.53 15 8 -2 0.82 0.47 15 -8 -2 0.23 0.46 15 -8 -1 3.01 0.53 15 -8 -1 2.10 0.54 15 9 -3 14.34 0.84 15 9 -1 0.22 0.46 -16 0 4 13.12 0.84 16 0 -4 10.95 0.79 16 0 -4 11.45 0.80 16 0 -3 0.44 0.50 16 0 -3 0.08 0.47 -16 0 3 -0.56 0.53 16 0 -2 1.23 0.50 -16 0 2 1.11 0.51 16 0 -2 0.32 0.57 16 0 -1 -0.10 0.41 -16 0 1 -0.42 0.45 -16 1 4 0.87 0.48 16 1 -4 -0.39 0.45 16 1 -3 2.57 0.54 -16 1 3 3.22 0.60 16 1 -3 2.01 0.51 16 -1 -3 2.53 0.52 -16 1 2 1.77 0.51 16 -1 -2 0.55 0.50 16 1 -2 0.32 0.51 16 1 -2 0.90 0.46 -16 1 1 0.07 0.42 -16 2 4 0.51 0.43 -16 -2 4 1.29 0.45 16 2 -4 0.75 0.43 -16 2 3 6.62 0.70 -16 -2 3 6.40 0.67 16 -2 -3 6.69 0.68 16 2 -3 5.72 0.63 16 2 -3 5.97 0.68 16 -2 -3 6.73 0.64 16 -2 -3 7.54 0.68 16 2 -3 6.35 0.66 -16 2 2 3.70 0.57 -16 -2 2 4.54 0.60 16 -2 -2 5.07 0.67 16 2 -2 4.66 0.66 16 -2 -2 3.91 0.60 16 2 -2 4.26 0.60 16 -2 -2 4.01 0.57 -16 2 1 26.17 1.15 -16 -2 1 24.41 1.12 -16 3 4 3.89 0.54 -16 -3 4 4.58 0.53 -16 3 3 4.82 0.58 -16 -3 3 4.18 0.59 16 -3 -3 4.90 0.61 16 3 -3 4.71 0.60 -16 3 2 0.30 0.42 -16 -3 2 0.07 0.39 16 -3 -2 0.51 0.48 16 3 -2 0.45 0.47 16 -3 -2 0.70 0.43 -16 -3 1 0.03 0.36 16 -4 -2 1.24 0.46 16 4 -2 1.26 0.47 0 0 0 0.00 0.00 TITL exp_878lxm-SCF2D_auto in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 1.54184 13.092989 19.007121 8.603397 90.0000 104.2526 90.0000 ZERR 9.00 0.000113 0.000158 0.000084 0.0000 0.0009 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 99.00 90.00 9.00 9.00 REM CrysAlisPro recorded range (K): Min=301.5; max=301.6; aver:301.5 TEMP 28 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 44561 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.638 _oxdiff_exptl_absorpt_empirical_full_min 0.734 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 S47 S 0.78862(8) 0.39728(4) 0.26469(12) 0.0756(3) Uani 1 1 d . . . . . S48 S 0.45159(7) 0.65123(5) 0.41121(12) 0.0783(3) Uani 1 1 d . . . . . O49 O 0.66641(15) 0.51150(11) 0.3410(3) 0.0592(5) Uani 1 1 d . . . . . O41 O 0.8334(2) 0.45841(16) 0.2085(4) 0.0895(8) Uani 1 1 d . . . . . O44 O 0.8077(3) 0.33051(17) 0.2030(4) 0.1097(11) Uani 1 1 d . . . . . N40 N 0.6601(3) 0.40338(15) 0.2239(4) 0.0731(7) Uani 1 1 d . . . . . C38 C 0.6199(2) 0.57166(15) 0.3847(3) 0.0532(6) Uani 1 1 d . . . . . C43 C 0.7037(2) 0.61987(15) 0.4678(4) 0.0543(6) Uani 1 1 d . . . . . C39 C 0.6113(3) 0.45841(16) 0.2551(4) 0.0603(7) Uani 1 1 d . . . . . C45 C 0.8367(3) 0.39404(16) 0.4743(4) 0.0641(8) Uani 1 1 d . . . . . C46 C 0.5138(2) 0.57767(17) 0.3457(4) 0.0572(7) Uani 1 1 d . . . . . C42 C 0.4982(3) 0.46481(18) 0.2042(4) 0.0642(8) Uani 1 1 d . . . . . F53 F 0.3849(4) 0.6904(2) 0.1237(5) 0.1611(16) Uani 1 1 d . . . . . C59 C 0.7972(2) 0.62274(17) 0.4177(4) 0.0625(7) Uani 1 1 d . . . . . H59 H 0.804457 0.595555 0.331128 0.075 Uiso 1 1 calc R . . . . C51 C 0.4486(2) 0.52271(18) 0.2539(4) 0.0618(7) Uani 1 1 d . . . . . C50 C 0.8277(2) 0.33246(16) 0.5575(4) 0.0634(8) Uani 1 1 d . . . . . H50 H 0.790385 0.294218 0.504601 0.076 Uiso 1 1 calc R . . . . C56 C 0.8791(3) 0.66564(19) 0.4955(5) 0.0730(9) Uani 1 1 d . . . . . H56 H 0.940978 0.667528 0.460835 0.088 Uiso 1 1 calc R . . . . C60 C 0.8750(2) 0.32890(18) 0.7195(4) 0.0656(8) Uani 1 1 d . . . . . H60 H 0.867617 0.288095 0.775415 0.079 Uiso 1 1 calc R . . . . C57 C 0.8925(3) 0.45048(17) 0.5545(5) 0.0743(9) Uani 1 1 d . . . . . H57 H 0.897937 0.491869 0.499451 0.089 Uiso 1 1 calc R . . . . C37 C 0.9329(3) 0.38415(19) 0.8011(5) 0.0699(8) Uani 1 1 d . . . . . C35 C 0.6955(3) 0.6607(2) 0.5969(4) 0.0730(9) Uani 1 1 d . . . . . H35 H 0.633893 0.659532 0.632206 0.088 Uiso 1 1 calc R . . . . C15 C 0.9394(3) 0.44555(19) 0.7134(5) 0.0776(10) Uani 1 1 d . . . . . H15 H 0.976868 0.483887 0.765659 0.093 Uiso 1 1 calc R . . . . C17 C 0.8692(3) 0.7054(2) 0.6238(5) 0.0845(11) Uani 1 1 d . . . . . H17 H 0.924500 0.733861 0.677100 0.101 Uiso 1 1 calc R . . . . F19 F 0.5299(3) 0.7265(2) 0.2188(7) 0.182(2) Uani 1 1 d . . . . . C20 C 0.3378(3) 0.5260(2) 0.2071(5) 0.0803(10) Uani 1 1 d . . . . . H20 H 0.303087 0.563502 0.240868 0.096 Uiso 1 1 calc R . . . . C22 C 0.4392(3) 0.4128(2) 0.1048(5) 0.0823(10) Uani 1 1 d . . . . . H22 H 0.472095 0.374588 0.070074 0.099 Uiso 1 1 calc R . . . . C24 C 0.7773(4) 0.7031(2) 0.6736(5) 0.0911(12) Uani 1 1 d . . . . . H24 H 0.770501 0.730429 0.760069 0.109 Uiso 1 1 calc R . . . . C26 C 0.2812(3) 0.4754(3) 0.1139(6) 0.0926(12) Uani 1 1 d . . . . . H26 H 0.208024 0.478113 0.085924 0.111 Uiso 1 1 calc R . . . . C28 C 0.3300(4) 0.4203(3) 0.0600(6) 0.0960(13) Uani 1 1 d . . . . . H28 H 0.289611 0.387121 -0.007750 0.115 Uiso 1 1 calc R . . . . C30 C 0.9894(4) 0.3770(3) 0.9749(6) 0.0990(13) Uani 1 1 d . . . . . H30A H 0.955763 0.341376 1.023818 0.148 Uiso 1 1 calc GR . . . . H30B H 0.987091 0.421094 1.028470 0.148 Uiso 1 1 calc GR . . . . H30C H 1.061428 0.364077 0.983430 0.148 Uiso 1 1 calc GR . . . . C8 C 0.4367(5) 0.7133(3) 0.2563(7) 0.1136(16) Uani 1 1 d . . . . . H8 H 0.405575 0.756861 0.284605 0.136 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S47 0.0883(6) 0.0579(5) 0.0883(6) 0.0018(4) 0.0366(5) 0.0181(4) S48 0.0623(5) 0.0827(6) 0.0919(7) 0.0031(4) 0.0228(4) 0.0191(4) O49 0.0511(10) 0.0520(11) 0.0744(12) -0.0022(9) 0.0155(9) 0.0022(8) O41 0.0883(17) 0.0863(18) 0.1065(19) 0.0240(15) 0.0480(15) 0.0190(14) O44 0.153(3) 0.0789(18) 0.106(2) -0.0083(16) 0.048(2) 0.0417(19) N40 0.0823(18) 0.0587(15) 0.0790(17) -0.0055(13) 0.0213(14) 0.0016(13) C38 0.0536(14) 0.0513(14) 0.0559(14) 0.0039(11) 0.0157(11) 0.0041(11) C43 0.0516(14) 0.0496(14) 0.0597(15) 0.0065(11) 0.0096(11) 0.0040(11) C39 0.0698(17) 0.0528(15) 0.0599(15) 0.0032(12) 0.0192(13) -0.0064(13) C45 0.0594(16) 0.0498(15) 0.088(2) 0.0015(13) 0.0281(14) 0.0074(12) C46 0.0515(14) 0.0624(16) 0.0594(15) 0.0091(12) 0.0169(12) 0.0038(12) C42 0.0666(17) 0.0674(17) 0.0568(15) 0.0081(13) 0.0117(13) -0.0151(14) F53 0.208(4) 0.138(3) 0.117(3) 0.005(2) 0.002(3) 0.005(3) C59 0.0552(15) 0.0548(15) 0.0773(18) 0.0050(13) 0.0162(13) 0.0023(12) C51 0.0543(15) 0.0694(17) 0.0611(15) 0.0131(13) 0.0132(12) -0.0058(13) C50 0.0548(15) 0.0486(14) 0.088(2) -0.0018(14) 0.0206(14) -0.0018(12) C56 0.0569(16) 0.0648(18) 0.094(2) 0.0109(16) 0.0119(15) -0.0026(14) C60 0.0562(15) 0.0576(16) 0.086(2) 0.0052(14) 0.0225(14) -0.0023(13) C57 0.079(2) 0.0477(15) 0.103(2) -0.0001(15) 0.0342(18) 0.0007(14) C37 0.0579(16) 0.0684(18) 0.088(2) -0.0111(16) 0.0271(15) 0.0012(14) C35 0.0713(19) 0.080(2) 0.0677(18) -0.0061(15) 0.0169(15) -0.0013(16) C15 0.0732(19) 0.0576(17) 0.105(2) -0.0156(17) 0.0272(18) -0.0103(15) C17 0.080(2) 0.075(2) 0.089(2) 0.0017(18) 0.0006(18) -0.0168(18) F19 0.140(3) 0.153(3) 0.271(5) 0.121(3) 0.087(3) 0.029(2) C20 0.0584(17) 0.091(2) 0.089(2) 0.0155(18) 0.0125(16) -0.0100(16) C22 0.089(2) 0.080(2) 0.076(2) 0.0024(17) 0.0166(17) -0.0221(19) C24 0.093(2) 0.092(2) 0.083(2) -0.020(2) 0.0118(19) -0.011(2) C26 0.068(2) 0.104(3) 0.099(3) 0.013(2) 0.0056(18) -0.018(2) C28 0.087(2) 0.102(3) 0.087(2) 0.006(2) 0.0004(19) -0.037(2) C30 0.093(3) 0.111(3) 0.094(3) -0.024(2) 0.025(2) -0.005(2) C8 0.110(3) 0.114(3) 0.114(3) 0.015(3) 0.020(3) 0.011(3) 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' F F 0.0727 0.0534 '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' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O41 S47 N40 110.72(16) . . ? O41 S47 C45 107.47(18) . . ? O44 S47 O41 118.2(2) . . ? O44 S47 N40 104.4(2) . . ? O44 S47 C45 107.46(18) . . ? N40 S47 C45 108.17(16) . . ? C8 S48 C46 105.2(2) . . ? C39 O49 C38 123.5(2) . . ? C39 N40 S47 123.3(3) . . ? O49 C38 C43 108.6(2) . . ? C46 C38 O49 119.6(3) . . ? C46 C38 C43 131.7(3) . . ? C59 C43 C38 118.7(3) . . ? C35 C43 C38 123.0(3) . . ? C35 C43 C59 118.3(3) . . ? O49 C39 C42 118.3(3) . . ? N40 C39 O49 119.7(3) . . ? N40 C39 C42 122.0(3) . . ? C50 C45 S47 120.2(3) . . ? C57 C45 S47 119.8(3) . . ? C57 C45 C50 119.8(3) . . ? C38 C46 S48 120.7(2) . . ? C38 C46 C51 120.3(3) . . ? C51 C46 S48 118.9(2) . . ? C51 C42 C39 119.6(3) . . ? C51 C42 C22 120.8(3) . . ? C22 C42 C39 119.6(4) . . ? C43 C59 H59 119.7 . . ? C56 C59 C43 120.6(3) . . ? C56 C59 H59 119.7 . . ? C42 C51 C46 118.5(3) . . ? C42 C51 C20 118.1(3) . . ? C20 C51 C46 123.4(3) . . ? C45 C50 H50 120.4 . . ? C60 C50 C45 119.1(3) . . ? C60 C50 H50 120.4 . . ? C59 C56 H56 120.0 . . ? C17 C56 C59 119.9(4) . . ? C17 C56 H56 120.0 . . ? C50 C60 H60 119.0 . . ? C50 C60 C37 122.0(3) . . ? C37 C60 H60 119.0 . . ? C45 C57 H57 119.9 . . ? C15 C57 C45 120.1(3) . . ? C15 C57 H57 119.9 . . ? C60 C37 C15 117.2(4) . . ? C60 C37 C30 120.8(4) . . ? C15 C37 C30 122.0(4) . . ? C43 C35 H35 119.6 . . ? C24 C35 C43 120.7(4) . . ? C24 C35 H35 119.6 . . ? C57 C15 C37 121.8(3) . . ? C57 C15 H15 119.1 . . ? C37 C15 H15 119.1 . . ? C56 C17 H17 120.1 . . ? C56 C17 C24 119.9(4) . . ? C24 C17 H17 120.1 . . ? C51 C20 H20 119.5 . . ? C26 C20 C51 121.0(4) . . ? C26 C20 H20 119.5 . . ? C42 C22 H22 121.0 . . ? C28 C22 C42 117.9(4) . . ? C28 C22 H22 121.0 . . ? C35 C24 C17 120.6(4) . . ? C35 C24 H24 119.7 . . ? C17 C24 H24 119.7 . . ? C20 C26 H26 119.6 . . ? C20 C26 C28 120.9(4) . . ? C28 C26 H26 119.6 . . ? C22 C28 H28 119.4 . . ? C26 C28 C22 121.2(4) . . ? C26 C28 H28 119.4 . . ? C37 C30 H30A 109.5 . . ? C37 C30 H30B 109.5 . . ? C37 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? S48 C8 H8 110.8 . . ? F53 C8 S48 113.1(5) . . ? F53 C8 F19 99.5(6) . . ? F53 C8 H8 110.8 . . ? F19 C8 S48 111.4(4) . . ? F19 C8 H8 110.8 . . ? 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 S47 O41 1.437(3) . ? S47 O44 1.421(3) . ? S47 N40 1.636(3) . ? S47 C45 1.759(4) . ? S48 C46 1.778(3) . ? S48 C8 1.754(6) . ? O49 C38 1.391(3) . ? O49 C39 1.350(4) . ? N40 C39 1.288(4) . ? C38 C43 1.473(4) . ? C38 C46 1.351(4) . ? C43 C59 1.396(4) . ? C43 C35 1.381(5) . ? C39 C42 1.442(5) . ? C45 C50 1.392(4) . ? C45 C57 1.383(5) . ? C46 C51 1.453(5) . ? C42 C51 1.397(5) . ? C42 C22 1.408(5) . ? F53 C8 1.253(7) . ? C59 H59 0.9300 . ? C59 C56 1.382(5) . ? C51 C20 1.408(4) . ? C50 H50 0.9300 . ? C50 C60 1.381(5) . ? C56 H56 0.9300 . ? C56 C17 1.370(6) . ? C60 H60 0.9300 . ? C60 C37 1.381(5) . ? C57 H57 0.9300 . ? C57 C15 1.357(6) . ? C37 C15 1.404(5) . ? C37 C30 1.502(6) . ? C35 H35 0.9300 . ? C35 C24 1.372(6) . ? C15 H15 0.9300 . ? C17 H17 0.9300 . ? C17 C24 1.373(6) . ? F19 C8 1.360(7) . ? C20 H20 0.9300 . ? C20 C26 1.351(6) . ? C22 H22 0.9300 . ? C22 C28 1.393(6) . ? C24 H24 0.9300 . ? C26 H26 0.9300 . ? C26 C28 1.366(7) . ? C28 H28 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C8 H8 0.9800 . ?