#------------------------------------------------------------------------------ #$Date: 2024-12-06 19:30:37 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296463 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249337.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_7249337 loop_ _publ_author_name 'Rozhkov, Anton V.' 'Tupikina, Elena Yu.' 'Tugashov, Kirill I.' 'Kukushkin, Vadim Yu.' _publ_section_title ; Pure heterometallic spodium bonding ; _journal_issue 39 _journal_name_full CrystEngComm _journal_page_first 5607 _journal_page_last 5616 _journal_paper_doi 10.1039/D4CE00825A _journal_volume 26 _journal_year 2024 _chemical_formula_moiety 'C22 H14 F10 Hg O4 Pt' _chemical_formula_sum 'C22 H14 F10 Hg O4 Pt' _chemical_formula_weight 928.01 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-I 2y' _space_group_name_H-M_alt 'I 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-02-28 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-04-02 deposited with the CCDC. 2024-09-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.276(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.8245(3) _cell_length_b 6.2102(2) _cell_length_c 15.9199(4) _cell_measurement_reflns_used 4765 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 79.6430 _cell_measurement_theta_min 4.3330 _cell_volume 1153.75(6) _computing_cell_refinement 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _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 0.975 _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 -68.00 20.00 0.50 0.20 -- -47.38 74.00 131.00 176 2 \w -24.00 20.00 0.50 0.20 -- 47.38 -74.00 3.00 88 3 \w 23.00 51.00 0.50 0.20 -- 47.38 -74.00 3.00 56 4 \w 73.00 105.00 0.50 0.20 -- 47.38 74.00 131.00 64 5 \w -95.00 -40.00 0.50 0.80 -- -106.00 74.00 131.00 110 6 \w -168.00-127.00 0.50 0.80 -- -106.00 -74.00 3.00 82 7 \w 110.00 177.00 0.50 0.80 -- 113.25 74.00 131.00 134 8 \w 48.00 93.00 0.50 0.80 -- 113.25 -74.00 3.00 90 9 \w -97.00 -72.00 0.50 0.20 -- -47.38 -74.00 3.00 50 10 \w 75.00 102.00 0.50 0.20 -- 47.38 125.00 0.00 54 11 \w 74.00 119.00 0.50 0.20 -- 47.38 125.00 -30.00 90 12 \w -64.00 -38.00 0.50 0.80 -- -106.00 61.00 120.00 52 13 \w -69.00 -34.00 0.50 0.80 -- -106.00 61.00 -30.00 70 14 \w 44.00 70.00 0.50 0.80 -- 113.25-125.00 0.00 52 15 \w 121.00 178.00 0.50 0.80 -- 113.25 30.00 90.00 114 16 \w 45.00 72.00 0.50 0.80 -- 113.25 -94.00-180.00 54 17 \w 51.00 104.00 0.50 0.80 -- 113.25 -94.00-150.00 106 18 \w 75.00 103.00 0.50 0.80 -- 113.25 -94.00 -90.00 56 19 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00-150.00 50 20 \w 43.00 70.00 0.50 0.80 -- 113.25 -61.00 30.00 54 21 \w 101.00 127.00 0.50 0.80 -- 113.25 45.00 90.00 52 22 \w 148.00 175.00 0.50 0.80 -- 113.25 45.00 90.00 54 23 \w 150.00 175.00 0.50 0.80 -- 113.25 30.00 30.00 50 24 \w 123.00 149.00 0.50 0.80 -- 113.25 30.00 30.00 52 25 \w 75.00 106.00 0.50 0.80 -- 113.25-125.00 0.00 62 26 \w 46.00 71.00 0.50 0.80 -- 113.25 -94.00 -90.00 50 27 \w 45.00 70.00 0.50 0.80 -- 113.25 -74.00 3.00 50 28 \w -5.00 21.00 0.50 0.20 -- -47.38 19.00 120.00 52 29 \w -12.00 28.00 0.50 0.20 -- -47.38 19.00 90.00 80 30 \w -24.00 22.00 0.50 0.20 -- 47.38 -19.00 60.00 92 31 \w -158.00-129.00 0.50 0.80 -- -106.00 -15.00-150.00 58 32 \w -125.00 -93.00 0.50 0.80 -- -106.00 -15.00-150.00 64 33 \w -58.00 -33.00 0.50 0.80 -- -106.00 125.00 0.00 50 34 \w -163.00-137.00 0.50 0.80 -- -106.00 -61.00 -90.00 52 35 \w -131.00 -84.00 0.50 0.80 -- -106.00 -77.00 -60.00 94 36 \w -142.00 -94.00 0.50 0.80 -- -106.00 -15.00 -90.00 96 37 \w -141.00 -93.00 0.50 0.80 -- -106.00 -30.00-150.00 96 38 \w -126.00 -91.00 0.50 0.80 -- -106.00 -61.00 -90.00 70 39 \w -105.00 -73.00 0.50 0.80 -- -106.00 125.00 0.00 64 40 \w -133.00-107.00 0.50 0.80 -- -106.00 -45.00 60.00 52 41 \w 92.00 133.00 0.50 0.80 -- 113.25 77.00 150.00 82 42 \w 48.00 74.00 0.50 0.80 -- 113.25-125.00 150.00 52 43 \w 148.00 174.00 0.50 0.80 -- 113.25 77.00 120.00 52 44 \w 105.00 137.00 0.50 0.80 -- 113.25 77.00 120.00 64 45 \w 42.00 67.00 0.50 0.80 -- 113.25 -61.00 60.00 50 46 \w 69.00 95.00 0.50 0.80 -- 113.25 -77.00 90.00 52 47 \w 135.00 170.00 0.50 0.80 -- 113.25 61.00-120.00 70 48 \w 138.00 169.00 0.50 0.80 -- 113.25 77.00 150.00 62 49 \w 65.00 91.00 0.50 0.80 -- 113.25 -94.00 30.00 52 50 \w 86.00 111.00 0.50 0.80 -- 113.25-125.00 150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0288959000 _diffrn_orient_matrix_UB_12 -0.0766633000 _diffrn_orient_matrix_UB_13 0.0860927000 _diffrn_orient_matrix_UB_21 0.0845363000 _diffrn_orient_matrix_UB_22 -0.1889518000 _diffrn_orient_matrix_UB_23 0.0000737000 _diffrn_orient_matrix_UB_31 0.0971236000 _diffrn_orient_matrix_UB_32 0.1412463000 _diffrn_orient_matrix_UB_33 0.0470103000 _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 0.0545 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 6349 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 79.849 _diffrn_reflns_theta_min 4.340 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 23.988 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.71963 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.671 _exptl_crystal_description prism _exptl_crystal_F_000 852 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.001 _refine_diff_density_min -1.537 _refine_diff_density_rms 0.303 _refine_ls_extinction_coef 0.00075(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 120 _refine_ls_number_reflns 1336 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.175 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.4526P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0964 _refine_ls_wR_factor_ref 0.0981 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1233 _reflns_number_total 1336 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00825a2.cif _cod_data_source_block 030-057_rav-864 _cod_depositor_comments 'Adding full bibliography for 7249336--7249337.cif.' _cod_database_code 7249337 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C22 H14 F10 Hg O4 Pt' _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. ; _shelx_estimated_absorpt_t_max 0.533 _shelx_estimated_absorpt_t_min 0.327 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) 3.a Aromatic/amide H refined with riding coordinates: C3(H3) 3.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C5(H5A,H5B,H5C) ; _shelx_res_file ; TITL 030-057_rav-864_a.res in I2/m 030-057_rav-864.res created by SHELXL-2018/3 at 22:34:27 on 28-Feb-2024 REM Old TITL 030-057_RAV-864_auto in I2 REM SHELXT solution in I2/m: R1 0.060, Rweak 0.000, Alpha 0.024 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C22 O6 F8 Pt Hg CELL 1.54184 11.8245 6.2102 15.9199 90 99.276 90 ZERR 2 0.0003 0.0002 0.0004 0 0.002 0 LATT 2 SYMM -X,+Y,-Z SFAC C H F Hg O Pt UNIT 44 28 20 2 8 2 L.S. 16 PLAN 5 SIZE 0.06 0.04 0.03 TEMP -173(2) CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -8 5 13 OMIT -5 4 17 OMIT -2 0 20 OMIT 0 0 20 OMIT 3 0 19 OMIT 12 0 6 REM REM REM WGHT 0.065200 0.452600 EXTI 0.000746 FVAR 0.17592 HG1D 4 1.000000 0.500000 0.500000 10.25000 0.01837 0.01675 = 0.02103 0.00000 0.00145 0.00000 PT1 6 1.000000 0.000000 0.500000 10.25000 0.01233 0.01547 = 0.01660 0.00000 -0.00227 0.00000 F1D 3 1.036593 0.500000 0.701325 10.50000 0.01802 0.03633 = 0.03433 0.00000 -0.00485 0.00000 F5D 3 0.725314 0.500000 0.475795 10.50000 0.03153 0.04037 = 0.01949 0.00000 -0.00251 0.00000 F2D 3 0.889013 0.500000 0.814734 10.50000 0.03756 0.04653 = 0.02069 0.00000 -0.00037 0.00000 O1 5 0.834036 0.000000 0.508506 10.50000 0.01506 0.02423 = 0.02472 0.00000 -0.00046 0.00000 F3D 3 0.659262 0.500000 0.758485 10.50000 0.03017 0.03547 = 0.03488 0.00000 0.01582 0.00000 O2 5 0.977736 0.000000 0.373313 10.50000 0.01539 0.02489 = 0.02149 0.00000 -0.00120 0.00000 F4D 3 0.577619 0.500000 0.589025 10.50000 0.01738 0.04654 = 0.04077 0.00000 0.00154 0.00000 C5D 1 0.691429 0.500000 0.616230 10.50000 0.01783 0.02592 = 0.03220 0.00000 0.00056 0.00000 C3D 1 0.849439 0.500000 0.731470 10.50000 0.02391 0.02537 = 0.02476 0.00000 0.00384 0.00000 C4D 1 0.731818 0.500000 0.702014 10.50000 0.02641 0.02580 = 0.03047 0.00000 0.00915 0.00000 C2 1 0.756955 0.000000 0.442833 10.50000 0.01221 0.02329 = 0.03086 0.00000 0.00002 0.00000 C1D 1 0.885756 0.500000 0.585388 10.50000 0.02303 0.01637 = 0.02669 0.00000 0.00477 0.00000 C4 1 0.877682 0.000000 0.326960 10.50000 0.01868 0.02010 = 0.01928 0.00000 -0.00360 0.00000 C2D 1 0.922469 0.500000 0.671548 10.50000 0.01992 0.02247 = 0.02659 0.00000 -0.00295 0.00000 C3 1 0.773037 0.000000 0.358563 10.50000 0.01844 0.02910 = 0.02421 0.00000 -0.00539 0.00000 AFIX 43 H3 2 0.705499 0.000000 0.317162 10.50000 -1.20000 AFIX 0 C1 1 0.635677 0.000000 0.462801 10.50000 0.01926 0.03495 = 0.03033 0.00000 -0.00009 0.00000 PART -1 AFIX 137 H1A 2 0.605130 -0.146973 0.458158 10.50000 -1.50000 H1B 2 0.587306 0.093507 0.422344 10.50000 -1.50000 H1C 2 0.636301 0.053466 0.520791 10.50000 -1.50000 AFIX 0 PART 0 C6D 1 0.767921 0.500000 0.559706 10.50000 0.02284 0.02167 = 0.02520 0.00000 0.00040 0.00000 C5 1 0.878752 0.000000 0.233582 10.50000 0.02682 0.03179 = 0.02330 0.00000 -0.00318 0.00000 PART -1 AFIX 137 H5A 2 0.929675 0.114291 0.219472 10.50000 -1.50000 H5B 2 0.800973 0.025346 0.203271 10.50000 -1.50000 H5C 2 0.906314 -0.139637 0.216531 10.50000 -1.50000 AFIX 0 HKLF 4 REM 030-057_rav-864_a.res in I2/m REM wR2 = 0.0981, GooF = S = 1.175, Restrained GooF = 1.175 for all data REM R1 = 0.0348 for 1233 Fo > 4sig(Fo) and 0.0358 for all 1336 data REM 120 parameters refined using 0 restraints END WGHT 0.0652 0.4526 REM Highest difference peak 2.001, deepest hole -1.537, 1-sigma level 0.303 Q1 1 1.0833 0.0000 0.5545 10.50000 0.05 2.00 Q2 1 1.0859 0.5000 0.5537 10.50000 0.05 1.82 Q3 1 0.8160 0.5000 0.5202 10.50000 0.05 1.18 Q4 1 0.8823 0.5000 0.7021 10.50000 0.05 1.15 Q5 1 1.0000 0.3460 0.5000 10.50000 0.05 1.08 ; _shelx_res_checksum 66450 _shelx_hkl_file ; 0 -7 3 0.75 0.74 0 -7 3 0.32 0.40 0 -7 -3 0.34 0.37 0 -7 5 -0.28 0.55 0 -7 -5 0.17 0.34 0 -7 7 9.50 0.94 0 -7 7 13.01 1.34 0 -6 0 1679.51 40.33 0 -6 0 1620.53 41.14 0 -6 2 511.07 15.22 0 -6 2 497.25 14.00 0 -6 -4 579.55 14.98 0 -6 4 578.61 15.75 0 -6 4 626.08 17.53 0 -6 6 492.13 14.96 0 -6 6 496.10 15.93 0 -6 8 393.23 12.61 0 -6 8 429.14 13.48 0 -6 10 376.92 10.94 0 -6 10 340.43 11.06 0 -6 -12 229.63 6.10 0 -6 12 227.00 6.93 0 -5 1 1.68 0.71 0 -5 3 0.09 0.49 0 -5 5 0.88 0.88 0 -5 5 0.18 0.51 0 -5 7 40.92 3.40 0 -5 7 36.24 3.56 0 -5 9 3.82 1.19 0 -5 9 3.36 1.38 0 -5 11 0.29 0.90 0 -5 13 -0.39 0.64 0 -4 0 3890.32 97.22 0 -4 2 894.50 28.71 0 -4 4 1182.57 35.90 0 -4 4 1170.47 28.96 0 -4 6 912.34 24.39 0 -4 6 862.30 29.85 0 -4 6 875.89 22.74 0 -4 8 729.40 21.39 0 -4 8 748.08 22.22 0 -4 10 663.37 19.54 0 -4 10 620.27 16.97 0 -4 12 473.05 13.32 0 -4 12 509.44 15.74 0 -4 12 498.12 12.53 0 -4 14 330.63 8.42 0 -4 14 325.71 10.84 0 -4 14 305.39 8.38 0 -4 16 245.13 6.26 0 -4 16 286.28 8.04 0 -3 -1 6.02 1.40 0 -3 -3 0.52 0.69 0 -3 3 0.24 0.73 0 -3 5 2.71 1.35 0 -3 7 89.36 4.62 0 -3 7 84.74 7.03 0 -3 7 86.63 4.89 0 -3 9 10.28 0.89 0 -3 9 11.03 1.31 0 -3 9 9.57 1.64 0 -3 11 2.71 0.79 0 -3 11 2.26 1.24 0 -3 11 1.81 0.48 0 -3 13 0.63 1.08 0 -3 13 0.50 1.07 0 -3 15 4.89 1.35 0 -3 15 4.64 1.19 0 -3 15 5.64 0.78 0 -3 17 8.09 0.74 0 -2 0 9181.82 210.50 0 -2 2 1264.39 31.59 0 -2 2 1293.74 35.60 0 -2 4 2178.72 49.47 0 -2 -4 2126.35 49.56 0 -2 6 1217.04 38.51 0 -2 6 1512.66 35.60 0 -2 8 896.70 25.25 0 -2 10 1048.03 26.35 0 -2 10 894.60 22.34 0 -2 10 1007.41 23.94 0 -2 10 876.59 27.56 0 -2 -12 651.61 21.30 0 -2 12 677.02 23.42 0 -2 12 715.47 18.42 0 -2 12 693.53 16.92 0 -2 12 649.12 20.14 0 -2 12 656.19 19.88 0 -2 12 659.62 17.14 0 -2 14 429.04 13.91 0 -2 14 453.24 11.52 0 -2 14 416.35 14.01 0 -2 -14 409.98 15.29 0 -2 16 455.82 11.10 0 -2 16 431.95 13.04 0 -2 18 196.77 5.93 0 -2 18 243.72 6.04 0 -1 1 6.91 0.46 0 -1 1 3.91 0.84 0 -1 3 2.66 0.95 0 -1 3 2.97 0.60 0 -1 -3 4.61 0.67 0 -1 5 2.99 0.73 0 -1 5 3.64 1.22 0 -1 7 212.10 7.99 0 -1 9 34.04 3.17 0 -1 11 1.73 0.52 0 -1 11 1.85 0.41 0 -1 11 2.35 1.10 0 -1 11 1.57 0.82 0 -1 11 2.20 0.91 0 -1 13 0.91 0.84 0 -1 13 0.12 0.39 0 -1 13 0.95 0.54 0 -1 13 -0.30 0.85 0 -1 15 5.46 1.02 0 -1 15 8.00 1.03 0 -1 17 14.65 1.30 0 -1 17 19.96 1.42 0 -1 19 0.31 0.31 0 -1 19 0.25 0.28 0 0 2 1519.83 35.20 0 0 4 2553.65 59.59 0 0 6 1353.17 33.65 0 0 8 1246.32 32.64 0 0 10 1099.95 30.88 0 0 12 784.30 18.80 0 0 12 755.22 21.51 0 0 12 732.72 19.09 0 0 14 406.23 11.96 0 0 14 395.45 17.66 0 0 16 533.36 14.15 0 0 16 503.77 13.84 0 0 16 537.98 13.60 0 0 18 291.82 7.96 0 0 18 282.43 7.58 0 0 18 267.83 7.78 0 0 20 43.22 1.39 0 1 1 5.65 0.53 0 1 1 5.39 0.39 0 1 3 3.15 0.57 0 1 5 2.59 0.71 0 1 7 203.76 7.73 0 1 9 27.72 2.85 0 1 11 1.61 0.50 0 1 11 3.01 1.29 0 1 13 -0.30 0.84 0 1 13 0.12 0.40 0 1 13 0.40 0.41 0 1 15 5.65 1.01 0 1 15 5.92 0.81 0 1 17 15.41 1.31 0 1 17 13.51 1.26 0 1 19 0.18 0.31 0 2 0 9835.93 225.11 0 2 0 9999.00 225.46 0 2 -2 1422.74 34.47 0 2 4 1716.97 40.80 0 2 6 1229.01 31.01 0 2 8 979.77 26.95 0 2 -10 956.69 23.02 0 2 10 923.23 27.63 0 2 10 919.05 23.83 0 2 12 686.26 16.30 0 2 12 721.24 15.77 0 2 12 676.81 22.49 0 2 14 366.10 10.91 0 2 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0.60 10 -1 7 4.01 0.77 10 -1 9 1.36 0.32 10 -1 9 2.57 0.55 10 -1 9 2.16 0.46 10 -1 9 1.12 0.45 10 -1 11 6.69 0.46 10 -1 11 7.17 0.64 10 -1 11 7.26 0.63 10 -1 11 7.82 0.65 -10 0 16 207.65 5.61 -10 0 16 214.01 5.67 -10 0 14 205.38 5.77 -10 0 14 207.48 5.85 10 0 -14 204.43 6.07 -10 0 12 423.65 10.92 10 0 -12 413.45 11.30 10 0 -10 536.68 14.19 10 0 -8 599.64 21.01 10 0 -8 582.62 14.98 10 0 -6 598.57 21.40 10 0 -6 625.04 16.21 10 0 -4 145.40 8.69 10 0 -4 136.23 5.75 10 0 -4 139.34 5.18 10 0 -2 794.51 21.12 10 0 -2 873.41 22.14 10 0 -2 880.36 21.33 10 0 -2 765.18 26.18 10 0 0 556.59 15.83 10 0 0 534.39 19.69 10 0 2 543.02 14.43 10 0 2 553.39 14.23 10 0 2 550.29 15.23 10 0 2 660.26 15.20 10 0 2 626.64 14.97 10 0 2 564.82 14.88 10 0 2 497.72 13.95 10 0 2 529.83 19.09 10 0 4 760.82 18.99 10 0 4 747.55 18.70 10 0 4 772.72 18.49 10 0 4 774.63 23.85 10 0 4 716.89 18.99 10 0 4 758.12 19.20 10 0 4 795.66 19.18 10 0 6 643.69 16.03 10 0 6 627.08 15.74 10 0 6 528.66 15.85 10 0 6 575.30 15.71 10 0 6 631.64 16.16 10 0 6 565.56 15.68 10 0 8 369.23 10.12 10 0 8 341.64 10.49 10 0 10 458.15 11.01 10 0 10 489.29 11.35 10 0 10 467.09 11.30 10 0 12 282.29 6.82 10 0 12 277.34 7.01 10 1 -15 2.12 0.43 -10 1 15 1.79 0.42 -10 1 15 1.33 0.37 10 1 -13 0.87 0.43 -10 1 13 1.31 0.48 10 1 -11 -0.23 0.37 -10 1 11 -0.17 0.56 10 1 -9 4.16 0.75 -10 1 9 6.20 1.07 10 1 -7 13.39 2.54 -10 1 7 13.52 2.48 10 1 -7 15.47 1.39 10 1 -5 18.82 3.05 10 1 -5 17.60 1.49 10 1 -5 25.05 1.74 10 1 -3 5.74 0.88 10 1 -3 5.71 1.69 10 1 -3 5.63 0.93 10 1 -1 5.71 0.89 -10 1 1 7.51 0.99 10 1 -1 7.87 1.05 10 1 -1 8.12 2.02 10 1 -1 6.92 1.12 10 1 1 36.04 1.99 10 1 1 34.43 2.01 10 1 1 29.48 2.03 10 1 1 34.78 1.80 10 1 1 32.89 3.78 10 1 3 45.76 2.36 10 1 3 48.40 4.48 10 1 3 53.09 2.42 10 1 3 55.86 2.41 10 1 3 48.36 2.51 10 1 3 49.63 2.55 10 1 3 45.10 2.40 10 1 3 49.92 2.34 10 1 5 6.20 0.84 10 1 5 7.48 0.87 10 1 5 5.99 0.78 10 1 5 6.37 0.86 10 1 5 7.86 1.01 10 1 5 4.90 0.76 10 1 5 6.66 0.89 10 1 7 6.48 0.74 10 1 7 6.89 0.92 10 1 7 5.80 0.75 10 1 7 6.06 0.87 10 1 7 6.26 0.82 10 1 9 1.67 0.40 10 1 9 2.26 0.46 10 1 9 1.45 0.45 10 1 9 2.15 0.51 10 1 11 8.41 0.61 10 1 11 8.77 0.66 -10 2 14 168.47 4.78 -10 2 12 387.08 10.19 -10 2 12 341.61 9.31 -10 2 12 371.77 10.74 10 2 -12 347.92 9.47 -10 2 10 478.74 12.99 -10 2 10 500.01 13.76 10 2 -10 456.61 12.39 10 2 -8 534.52 13.79 -10 2 8 519.56 14.65 10 2 -8 501.17 13.55 10 2 -6 537.35 19.30 -10 2 6 494.95 18.51 -10 2 6 532.02 15.32 10 2 -6 543.88 14.58 -10 2 4 139.93 5.18 10 2 -4 134.45 5.12 10 2 -4 122.26 7.70 -10 2 4 146.53 5.58 10 2 -4 132.65 4.82 10 2 -2 705.77 18.62 -10 2 2 661.18 18.95 10 2 -2 712.25 23.38 10 2 -2 689.17 20.63 -10 2 2 730.84 19.45 10 2 0 462.17 11.84 10 2 0 433.39 11.57 10 2 0 444.62 13.81 10 2 0 467.52 16.35 10 2 2 491.31 13.21 10 2 2 512.65 17.52 10 2 4 675.32 16.20 10 2 4 655.96 16.29 10 2 6 544.55 15.25 10 2 6 559.69 15.58 10 2 8 381.64 9.78 10 2 8 363.81 9.44 10 2 8 364.23 9.82 10 2 10 390.09 9.58 -10 3 13 0.54 0.44 10 3 -13 0.63 0.67 -10 3 11 0.06 0.45 -10 3 11 0.16 0.55 -10 3 9 4.30 0.99 10 3 -7 6.48 1.11 -10 3 7 8.14 1.25 -10 3 5 15.72 1.52 10 3 -5 14.04 1.45 10 3 -5 15.30 2.29 -10 3 5 14.05 1.63 10 3 -3 4.73 0.82 -10 3 3 3.53 0.88 10 3 -3 3.80 0.86 10 3 -3 4.87 1.34 10 3 -3 3.88 1.56 -10 3 3 3.90 0.98 10 3 -1 3.71 0.77 -10 3 1 5.29 1.01 10 3 -1 3.90 0.85 10 3 -1 5.64 1.64 10 3 1 27.25 1.89 10 3 1 23.53 1.77 10 3 1 25.29 2.46 10 3 3 30.95 2.02 10 3 3 28.75 1.82 10 3 5 6.27 0.83 10 3 7 4.31 0.67 10 3 7 3.94 0.65 -10 3 -9 0.92 0.23 10 4 -12 180.15 5.35 -10 4 12 174.53 5.59 -10 4 10 273.50 7.70 10 4 -10 257.53 8.36 -10 4 10 260.63 8.04 10 4 -8 386.91 11.40 -10 4 8 329.31 10.23 10 4 -6 368.11 9.67 -10 4 6 342.55 8.08 -10 4 4 106.33 4.35 10 4 -4 107.96 5.19 10 4 -2 477.54 12.40 10 4 -2 497.00 13.48 -10 4 2 492.44 13.91 10 4 0 343.46 9.46 -10 4 0 324.72 10.15 -10 4 0 308.41 10.36 10 4 2 356.37 9.34 -10 4 -2 321.93 9.77 10 4 4 481.05 11.92 -10 4 -4 431.95 12.20 -10 4 -6 374.90 9.97 -10 4 -8 236.79 6.07 -10 4 -8 222.19 5.75 -10 5 9 1.71 0.42 -10 5 9 1.25 0.44 10 5 -7 3.17 0.83 -10 5 7 3.82 0.72 10 5 -5 6.41 1.10 -10 5 5 6.17 0.91 -10 5 3 2.72 0.68 -10 5 1 2.18 0.63 -10 5 -1 10.66 1.09 -10 5 -3 14.07 0.94 -10 5 -3 15.04 1.16 -10 5 -5 3.28 0.42 -10 5 -5 2.43 0.41 11 -5 -4 1.24 0.36 11 -5 -2 1.11 0.40 -11 -4 9 270.28 6.67 11 -4 -9 320.78 8.30 11 -4 -7 272.21 7.44 -11 -4 7 255.39 6.52 11 -4 -5 431.96 11.69 11 -4 -5 423.48 10.73 11 -4 -3 396.57 10.84 11 -4 -3 361.49 10.85 11 -4 -1 483.06 12.19 11 -4 -1 499.97 12.18 11 -4 1 249.03 6.45 11 -4 1 233.21 7.22 11 -4 1 241.98 6.62 11 -4 3 480.81 11.92 11 -4 5 340.00 8.52 -11 -3 12 0.25 0.18 11 -3 -12 0.05 0.36 11 -3 -10 7.91 1.06 11 -3 -8 1.22 0.50 11 -3 -8 1.37 0.68 11 -3 -6 27.17 2.02 11 -3 -6 25.48 2.06 11 -3 -4 2.53 0.79 11 -3 -4 2.36 0.57 11 -3 -4 2.22 0.77 11 -3 -4 2.57 0.64 11 -3 -2 2.46 0.81 11 -3 -2 2.32 0.54 11 -3 0 1.64 0.70 11 -3 0 1.63 0.53 11 -3 2 7.27 0.82 11 -3 2 6.79 0.99 11 -3 4 0.66 0.36 11 -3 4 0.50 0.38 11 -3 6 6.01 0.64 11 -3 8 0.06 0.19 -11 -2 13 285.15 6.98 -11 -2 13 278.63 6.86 11 -2 -11 321.41 8.69 11 -2 -9 460.09 13.16 11 -2 -9 492.05 12.61 11 -2 -7 413.47 12.58 11 -2 -7 451.64 12.10 11 -2 -5 642.62 16.48 11 -2 -5 617.23 16.20 11 -2 -3 544.09 14.87 11 -2 -3 569.15 16.25 11 -2 -1 712.26 17.24 11 -2 -1 710.23 17.81 11 -2 1 319.15 8.35 11 -2 1 312.85 9.48 11 -2 3 750.17 18.55 11 -2 3 792.00 18.77 11 -2 3 798.87 18.66 11 -2 5 557.29 14.96 11 -2 5 573.18 15.19 11 -2 7 463.36 12.54 11 -2 7 482.54 12.47 11 -2 9 307.21 7.78 11 -1 -14 0.75 0.32 -11 -1 14 0.72 0.24 -11 -1 14 0.67 0.24 -11 -1 14 0.81 0.30 11 -1 -12 -0.05 0.33 -11 -1 12 0.25 0.27 11 -1 -10 12.92 1.18 11 -1 -8 2.25 0.60 11 -1 -6 40.60 2.70 11 -1 -6 39.60 2.31 11 -1 -4 2.56 0.66 11 -1 -4 3.20 1.38 11 -1 -4 3.81 0.99 11 -1 -4 3.23 0.83 11 -1 -2 1.85 0.61 11 -1 -2 1.62 0.72 11 -1 -2 1.04 0.54 11 -1 -2 1.02 1.01 11 -1 0 1.87 0.70 11 -1 0 1.80 0.62 11 -1 0 2.59 0.57 11 -1 2 8.39 0.89 11 -1 2 7.11 1.07 11 -1 2 10.57 1.18 11 -1 2 9.27 1.14 11 -1 4 0.06 0.39 11 -1 4 0.13 0.46 11 -1 4 0.60 0.37 11 -1 4 0.22 0.53 11 -1 4 0.55 0.44 11 -1 6 8.62 0.95 11 -1 6 7.77 0.86 11 -1 6 6.21 0.80 11 -1 8 0.23 0.32 11 -1 8 0.10 0.28 11 -1 8 0.22 0.28 11 -1 10 2.27 0.35 -11 0 15 196.38 5.14 -11 0 15 192.57 5.17 11 0 -15 207.16 5.41 -11 0 13 310.18 8.27 11 0 -13 336.38 8.73 11 0 -11 360.37 9.93 11 0 -9 548.78 14.45 11 0 -7 487.39 12.84 11 0 -7 507.31 13.40 11 0 -5 639.08 17.04 11 0 -5 667.34 17.28 11 0 -3 607.55 16.00 11 0 -3 559.69 15.86 11 0 -3 606.52 21.37 11 0 -1 762.27 20.53 11 0 -1 816.47 21.07 11 0 -1 740.85 25.69 11 0 1 346.34 9.78 11 0 1 345.31 10.14 11 0 1 381.04 10.27 11 0 1 363.11 14.29 11 0 3 842.02 21.17 11 0 3 822.73 20.94 11 0 3 857.01 21.29 11 0 3 839.26 21.40 11 0 3 855.70 21.41 11 0 3 922.96 21.54 11 0 5 604.15 14.78 11 0 5 575.02 14.46 11 0 5 544.93 14.20 11 0 5 651.45 15.00 11 0 5 620.53 14.84 11 0 5 525.94 14.55 11 0 5 552.32 14.62 11 0 5 542.50 14.20 11 0 7 512.78 13.88 11 0 7 538.80 14.28 11 0 7 522.54 14.02 11 0 9 281.36 7.47 11 0 9 284.73 7.72 11 1 -14 0.52 0.30 -11 1 14 0.84 0.32 -11 1 14 0.55 0.30 11 1 -12 -0.05 0.33 -11 1 12 -0.11 0.34 11 1 -10 14.97 1.26 11 1 -8 2.01 0.60 11 1 -8 2.60 0.60 11 1 -6 36.62 1.94 11 1 -6 34.24 2.12 11 1 -4 3.14 0.70 11 1 -4 2.91 1.32 11 1 -4 3.51 0.74 11 1 -2 1.90 0.63 11 1 -2 0.73 0.59 11 1 -2 1.02 0.84 11 1 -2 1.08 0.96 11 1 0 2.56 0.58 11 1 0 1.88 0.59 11 1 0 2.53 0.56 11 1 0 2.84 0.79 11 1 2 8.26 0.92 11 1 2 8.92 0.94 11 1 2 6.34 0.92 11 1 2 10.07 1.21 11 1 4 0.62 0.39 11 1 4 0.70 0.40 11 1 4 0.51 0.35 11 1 4 0.16 0.37 11 1 4 0.04 0.42 11 1 6 6.78 0.76 11 1 6 9.45 0.99 11 1 6 6.92 0.80 11 1 6 7.11 0.80 11 1 8 0.12 0.27 11 1 8 0.21 0.28 11 1 8 0.27 0.30 11 1 8 0.80 0.32 11 1 10 2.03 0.36 -11 2 13 255.47 6.64 -11 2 11 260.31 7.90 -11 2 11 286.55 7.64 -11 2 9 515.76 14.23 11 2 -9 438.37 13.24 11 2 -7 407.98 11.52 -11 2 7 439.26 12.07 11 2 -7 425.98 11.39 11 2 -5 618.93 15.87 -11 2 5 676.47 16.56 11 2 -3 515.51 13.96 -11 2 3 505.45 14.41 11 2 -3 492.65 15.91 11 2 -1 656.99 16.05 -11 2 1 651.44 16.76 11 2 1 311.68 8.26 -11 2 -1 299.67 8.93 -11 2 -1 286.29 8.83 11 2 3 728.60 17.81 11 2 5 601.30 15.48 11 2 5 552.92 15.00 11 2 7 479.45 12.18 11 2 7 489.99 12.16 11 2 9 254.71 6.50 -11 3 12 -0.07 0.30 11 3 -12 -0.71 0.73 -11 3 10 5.48 0.79 11 3 -10 7.62 1.40 -11 3 10 7.04 1.03 -11 3 8 1.64 0.66 11 3 -6 28.95 1.95 11 3 -6 23.71 2.49 -11 3 6 25.29 1.92 11 3 -4 2.53 0.53 -11 3 4 3.10 0.74 11 3 -4 2.21 0.73 11 3 -4 2.53 1.19 -11 3 4 2.39 0.78 11 3 -2 1.05 0.52 -11 3 2 2.78 0.74 11 3 -2 1.53 1.06 -11 3 2 1.75 0.72 11 3 0 2.57 0.68 -11 3 0 2.66 0.68 11 3 0 1.77 0.64 11 3 0 1.01 0.82 -11 3 0 2.33 0.70 11 3 2 7.26 0.97 -11 3 -2 6.40 0.96 11 3 2 6.37 0.85 11 3 4 0.10 0.45 11 3 6 6.03 0.67 -11 3 -8 0.17 0.20 11 4 -11 142.60 4.28 -11 4 11 129.05 4.14 -11 4 9 294.36 7.99 -11 4 9 284.07 8.29 11 4 -7 290.70 9.14 -11 4 7 288.05 8.43 -11 4 5 397.83 11.06 -11 4 3 353.20 9.90 11 4 -3 348.91 10.94 -11 4 3 372.06 10.31 11 4 -1 459.77 11.54 -11 4 1 451.07 12.25 -11 4 1 475.44 12.59 11 4 1 228.91 6.47 -11 4 -1 240.19 7.01 -11 4 -1 243.47 7.18 11 4 3 497.80 12.59 -11 4 -3 519.52 13.02 -11 4 -3 513.60 13.06 -11 4 -5 363.53 9.18 -11 4 -5 365.11 9.06 -11 4 -5 346.38 9.06 -11 5 6 10.00 0.85 -11 5 4 0.90 0.39 -11 5 2 1.97 0.45 -11 5 0 0.83 0.37 -11 5 -2 2.97 0.38 -11 5 -2 2.40 0.36 12 -4 -4 284.74 7.30 12 -4 -4 315.35 8.14 12 -4 -2 311.90 8.04 12 -4 -2 367.35 9.01 12 -4 0 198.40 4.54 12 -4 0 117.17 4.56 12 -4 2 95.68 2.72 -12 -3 11 0.30 0.14 12 -3 -5 2.45 0.67 12 -3 -3 3.38 0.75 12 -3 -3 3.05 0.50 12 -3 -1 3.32 0.56 12 -3 -1 2.54 0.72 12 -3 -1 2.97 0.55 12 -3 1 1.06 0.41 12 -3 1 1.18 0.49 12 -3 1 1.23 0.41 12 -3 1 0.39 0.42 12 -3 3 12.38 0.86 12 -3 3 9.94 0.85 12 -3 5 6.34 0.59 12 -2 -12 289.21 7.42 -12 -2 12 289.12 7.19 12 -2 -10 331.33 8.66 12 -2 -8 449.54 11.64 12 -2 -6 418.12 11.83 12 -2 -4 446.31 12.18 12 -2 -4 459.82 13.36 12 -2 -2 573.82 13.54 12 -2 -2 487.94 13.80 12 -2 0 419.50 11.07 12 -2 0 428.27 10.64 12 -2 0 415.11 11.17 12 -2 2 412.49 10.70 12 -2 2 423.71 10.29 12 -2 2 393.04 10.92 12 -2 2 408.53 10.83 12 -2 2 378.95 10.56 12 -2 4 440.68 12.14 12 -2 4 529.77 12.24 12 -2 6 265.17 6.55 12 -2 6 251.34 6.83 -12 -1 13 5.13 0.44 -12 -1 13 5.88 0.50 12 -1 -13 5.88 0.58 12 -1 -11 -0.04 0.34 -12 -1 11 0.34 0.26 12 -1 -9 2.11 0.53 12 -1 -7 1.83 0.55 12 -1 -7 0.42 0.51 12 -1 -5 2.60 0.63 12 -1 -5 1.38 0.71 12 -1 -3 3.55 0.74 12 -1 -3 3.60 0.66 12 -1 -3 3.64 0.87 12 -1 -1 2.04 0.72 12 -1 -1 3.80 0.77 12 -1 -1 3.55 0.62 12 -1 -1 3.31 0.77 12 -1 1 0.75 0.40 12 -1 1 0.70 0.50 12 -1 1 0.72 0.45 12 -1 1 1.23 0.42 12 -1 3 15.52 1.09 12 -1 3 13.77 1.18 12 -1 3 17.00 1.28 12 -1 5 15.14 1.11 12 -1 5 11.36 0.97 12 -1 7 3.97 0.49 -12 0 14 200.35 5.23 -12 0 14 212.33 5.31 12 0 -14 216.77 5.52 -12 0 12 379.49 9.57 12 0 -12 390.53 10.00 12 0 -10 394.50 10.59 12 0 -8 484.24 12.89 12 0 -6 341.04 9.68 12 0 -6 398.39 10.40 12 0 -4 455.43 13.27 12 0 -4 551.09 13.36 12 0 -2 710.54 17.49 12 0 -2 697.22 17.28 12 0 0 477.60 13.03 12 0 0 479.18 12.96 12 0 2 445.55 11.62 12 0 2 423.56 12.01 12 0 4 486.13 12.19 12 0 4 475.89 11.99 12 0 4 508.44 12.29 12 0 6 484.60 12.68 12 0 8 320.16 7.97 -12 1 13 4.05 0.46 -12 1 13 4.43 0.46 12 1 -13 4.84 0.52 12 1 -11 0.58 0.34 -12 1 11 0.61 0.32 12 1 -9 1.54 0.50 12 1 -7 1.38 0.50 12 1 -7 1.37 0.48 12 1 -5 2.49 0.63 12 1 -5 0.87 0.52 12 1 -3 3.56 0.67 12 1 -3 3.05 0.73 12 1 -1 3.46 0.61 12 1 -1 4.46 0.84 12 1 1 0.66 0.35 12 1 1 1.36 0.61 12 1 3 16.40 1.11 12 1 5 14.93 1.12 12 1 7 3.48 0.45 -12 2 12 275.43 6.92 -12 2 10 294.07 7.62 -12 2 8 400.32 10.30 12 2 -8 394.17 10.65 12 2 -6 323.00 9.17 12 2 -6 337.99 10.60 12 2 -4 426.50 11.30 12 2 -4 379.89 12.71 12 2 -2 540.79 13.55 -12 2 2 533.13 13.84 12 2 -2 551.82 14.40 12 2 0 426.93 10.99 -12 2 0 418.82 11.38 12 2 2 408.92 10.03 -12 2 -2 386.95 10.37 12 2 2 380.41 10.53 -12 2 -4 356.53 9.26 12 2 6 208.25 5.65 -12 2 -6 203.90 5.37 12 3 -11 0.20 0.55 -12 3 9 1.57 0.39 -12 3 9 1.08 0.44 12 3 -7 0.09 0.77 -12 3 7 1.18 0.50 12 3 -5 1.23 0.53 12 3 -5 -0.10 0.80 -12 3 5 1.75 0.51 12 3 -3 2.04 0.46 12 3 -3 3.84 0.71 12 3 -3 3.37 1.05 -12 3 3 3.73 0.68 12 3 -1 2.06 0.50 -12 3 1 2.69 0.61 12 3 -1 3.23 0.66 -12 3 1 3.08 0.61 12 3 1 1.17 0.48 -12 3 -1 0.83 0.41 12 3 1 0.49 0.35 -12 3 -1 0.88 0.39 12 3 3 11.19 0.90 -12 3 -3 10.20 0.88 -12 3 -5 5.95 0.55 -12 4 8 202.87 5.21 12 4 -8 210.58 5.88 12 4 -6 219.98 6.93 -12 4 6 244.01 6.53 -12 4 4 281.83 7.64 -12 4 2 382.43 9.88 -12 4 0 282.87 7.57 -12 4 0 292.95 7.58 -12 4 -2 265.36 6.45 -12 4 -2 230.28 6.15 -13 -3 8 0.52 0.15 13 -3 -6 0.03 0.32 13 -3 -4 7.41 0.64 13 -3 -4 2.45 0.54 13 -3 -2 3.79 0.49 13 -3 0 9.88 0.68 13 -3 0 7.39 0.66 13 -3 2 2.12 0.30 13 -3 2 1.81 0.31 -13 -2 11 129.02 3.34 13 -2 -9 205.76 5.28 13 -2 -7 300.40 7.10 13 -2 -7 246.95 7.03 13 -2 -5 290.54 6.88 13 -2 -5 221.05 6.99 13 -2 -3 370.94 8.81 13 -2 -3 310.64 9.07 13 -2 -1 311.73 8.33 13 -2 -1 310.03 7.96 13 -2 -1 320.57 8.44 13 -2 1 343.54 9.00 13 -2 1 353.81 8.97 13 -2 3 308.48 7.72 13 -2 3 361.49 7.69 13 -2 5 240.78 6.09 -13 -1 12 0.06 0.12 -13 -1 12 -0.01 0.14 13 -1 -10 9.36 0.77 -13 -1 10 7.53 0.54 13 -1 -8 1.18 0.40 13 -1 -6 1.13 0.39 13 -1 -6 1.75 0.49 13 -1 -4 8.73 0.82 13 -1 -4 7.54 0.87 13 -1 -2 5.38 0.63 13 -1 -2 4.33 0.68 13 -1 -2 5.10 0.78 13 -1 0 19.38 1.26 13 -1 0 19.46 1.16 13 -1 0 20.37 1.38 13 -1 0 20.60 1.36 13 -1 2 3.04 0.52 13 -1 2 2.90 0.45 13 -1 2 2.58 0.56 13 -1 4 1.51 0.36 13 -1 4 1.17 0.35 13 -1 6 8.13 0.52 -13 0 13 153.70 3.85 13 0 -11 171.30 4.72 -13 0 11 160.22 4.38 13 0 -9 254.93 7.08 13 0 -7 331.68 9.61 13 0 -7 383.83 9.36 13 0 -5 326.74 9.33 13 0 -5 384.41 9.43 13 0 -3 392.62 10.87 13 0 -3 461.31 11.21 13 0 -1 375.07 9.46 13 0 -1 415.48 9.93 13 0 1 407.39 10.14 13 0 1 397.36 10.03 13 0 1 403.05 10.35 13 0 3 333.91 8.43 13 0 3 328.87 8.39 13 0 3 314.33 8.50 13 0 5 491.30 12.11 -13 1 12 0.18 0.17 13 1 -12 -0.11 0.39 -13 1 12 0.23 0.16 13 1 -10 9.22 0.76 13 1 -8 0.77 0.37 13 1 -8 0.74 0.33 13 1 -6 1.50 0.45 13 1 -6 1.54 0.41 13 1 -4 8.60 0.80 13 1 -4 9.11 0.97 13 1 -2 5.19 0.62 13 1 0 19.40 1.15 13 1 2 2.53 0.42 13 1 4 1.65 0.44 13 1 4 2.61 0.55 13 1 6 7.05 0.49 -13 2 11 107.02 2.90 13 2 -11 119.07 3.68 -13 2 9 191.83 4.96 13 2 -9 178.80 5.92 13 2 -7 328.18 8.64 13 2 -5 316.45 8.56 13 2 -3 363.91 10.07 13 2 -3 467.85 10.83 13 2 -1 371.22 9.67 13 2 1 396.01 10.02 13 2 1 376.36 9.96 13 2 3 320.01 8.24 13 2 5 257.93 6.40 13 3 -8 1.16 0.52 13 3 -4 6.45 0.73 13 3 -2 3.12 0.37 13 3 0 11.57 0.73 13 3 0 15.39 1.00 13 3 2 2.27 0.36 14 -2 -6 136.93 3.59 14 -2 -4 293.07 7.08 14 -2 -4 261.58 6.95 14 -2 -2 325.61 7.11 14 -2 -2 234.99 6.86 14 -2 0 261.26 6.59 14 -1 -7 0.56 0.22 14 -1 -5 0.44 0.22 14 -1 -5 0.25 0.23 14 -1 -5 0.20 0.28 14 -1 -3 12.26 0.78 14 -1 -3 11.24 0.85 14 -1 -1 0.50 0.27 14 -1 -1 0.41 0.22 14 -1 -1 0.45 0.37 14 -1 1 0.40 0.23 14 -1 1 0.08 0.17 -14 0 10 157.60 3.94 14 0 -8 246.16 6.31 14 0 -6 244.39 6.25 14 0 -6 231.33 6.11 14 0 -4 295.75 7.79 14 0 -4 314.06 8.02 14 0 -2 360.73 9.04 14 0 0 288.79 7.33 14 0 2 345.15 8.57 14 1 -7 0.56 0.21 14 1 -5 0.27 0.28 14 1 -5 0.24 0.23 14 1 -3 12.45 0.79 14 1 -3 14.50 0.99 14 1 -1 0.25 0.30 14 1 -1 0.38 0.23 14 1 1 -0.08 0.25 14 1 1 0.03 0.26 14 1 1 0.14 0.19 14 2 -4 280.98 7.33 14 2 -2 101.42 3.45 14 2 -2 317.09 4.88 14 2 0 115.75 3.77 14 2 0 214.30 4.35 14 2 2 180.32 4.50 15 0 -1 87.04 2.40 0 0 0 0.00 0.00 TITL 030-057_RAV-864_auto in I2 REM I2 (#5 in standard setting) CELL 1.54184 11.824468 6.210193 15.919915 90.0000 99.2758 90.0000 ZERR 2.00 0.000284 0.000176 0.000414 0.0000 0.0023 0.0000 LATT -2 SYMM -x, y,-z SFAC C H O F Pt Hg UNIT 44.00 28.00 8.00 20.00 2.00 2.00 REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0 TEMP -173 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 32122 _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 2.415 _oxdiff_exptl_absorpt_empirical_full_min 0.426 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, -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 Hg1D Hg 1.000000 0.500000 0.500000 0.0189(2) Uani 1 4 d S T P . . Pt1 Pt 1.000000 0.000000 0.500000 0.0153(2) Uani 1 4 d S T P . . F1D F 1.0366(2) 0.500000 0.70133(17) 0.0306(6) Uani 1 2 d S T P . . F5D F 0.7253(3) 0.500000 0.47580(19) 0.0312(7) Uani 1 2 d S T P . . F2D F 0.8890(2) 0.500000 0.81473(17) 0.0355(7) Uani 1 2 d S T P . . O1 O 0.8340(2) 0.000000 0.50851(18) 0.0217(6) Uani 1 2 d S T P . . F3D F 0.6593(5) 0.500000 0.7585(4) 0.0323(12) Uani 1 2 d S T P . . O2 O 0.9777(2) 0.000000 0.37331(18) 0.0211(6) Uani 1 2 d S T P . . F4D F 0.5776(2) 0.500000 0.58902(19) 0.0352(6) Uani 1 2 d S T P . . C5D C 0.6914(3) 0.500000 0.6162(3) 0.0257(9) Uani 1 2 d S T P . . C3D C 0.8494(8) 0.500000 0.7315(6) 0.0247(15) Uani 1 2 d S T P . . C4D C 0.7318(4) 0.500000 0.7020(3) 0.0271(9) Uani 1 2 d S T P . . C2 C 0.7570(4) 0.000000 0.4428(3) 0.0225(10) Uani 1 2 d S T P . . C1D C 0.8858(3) 0.500000 0.5854(3) 0.0219(8) Uani 1 2 d S T P . . C4 C 0.8777(3) 0.000000 0.3270(2) 0.0201(8) Uani 1 2 d S T P . . C2D C 0.9225(3) 0.500000 0.6715(3) 0.0237(8) Uani 1 2 d S T P . . C3 C 0.7730(3) 0.000000 0.3586(3) 0.0249(9) Uani 1 2 d S T P . . H3 H 0.705499 0.000000 0.317162 0.030 Uiso 1 2 calc R U P . . C1 C 0.6357(4) 0.000000 0.4628(3) 0.0286(9) Uani 1 2 d S T P . . H1A H 0.605130 -0.146973 0.458158 0.043 Uiso 0.5 1 calc R U P A -1 H1B H 0.587306 0.093507 0.422344 0.043 Uiso 0.5 1 calc R U P A -1 H1C H 0.636301 0.053466 0.520791 0.043 Uiso 0.5 1 calc R U P A -1 C6D C 0.7679(4) 0.500000 0.5597(3) 0.0236(8) Uani 1 2 d S T P . . C5 C 0.8788(4) 0.000000 0.2336(3) 0.0281(9) Uani 1 2 d S T P . . H5A H 0.929675 0.114291 0.219472 0.042 Uiso 0.5 1 calc R U P B -1 H5B H 0.800973 0.025346 0.203271 0.042 Uiso 0.5 1 calc R U P B -1 H5C H 0.906314 -0.139637 0.216531 0.042 Uiso 0.5 1 calc R U P B -1 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 Hg1D 0.0184(3) 0.0168(3) 0.0210(3) 0.000 0.00145(16) 0.000 Pt1 0.0123(3) 0.0155(3) 0.0166(3) 0.000 -0.00227(15) 0.000 F1D 0.0180(12) 0.0363(15) 0.0343(14) 0.000 -0.0048(10) 0.000 F5D 0.0315(18) 0.0404(17) 0.0195(15) 0.000 -0.0025(12) 0.000 F2D 0.0376(14) 0.0465(18) 0.0207(13) 0.000 -0.0004(11) 0.000 O1 0.0151(11) 0.0242(15) 0.0247(14) 0.000 -0.0005(10) 0.000 F3D 0.030(2) 0.035(3) 0.035(2) 0.000 0.0158(17) 0.000 O2 0.0154(12) 0.0249(15) 0.0215(14) 0.000 -0.0012(10) 0.000 F4D 0.0174(11) 0.0465(17) 0.0408(15) 0.000 0.0015(10) 0.000 C5D 0.0178(17) 0.026(2) 0.032(2) 0.000 0.0006(15) 0.000 C3D 0.024(3) 0.025(4) 0.025(3) 0.000 0.004(2) 0.000 C4D 0.026(2) 0.026(2) 0.030(2) 0.000 0.0092(17) 0.000 C2 0.0122(19) 0.023(2) 0.031(3) 0.000 0.0000(17) 0.000 C1D 0.0230(19) 0.016(2) 0.027(2) 0.000 0.0048(15) 0.000 C4 0.0187(17) 0.020(2) 0.0193(17) 0.000 -0.0036(14) 0.000 C2D 0.0199(18) 0.022(2) 0.0266(19) 0.000 -0.0030(15) 0.000 C3 0.0184(17) 0.029(2) 0.024(2) 0.000 -0.0054(15) 0.000 C1 0.019(2) 0.035(3) 0.030(2) 0.000 -0.0001(15) 0.000 C6D 0.0228(18) 0.022(2) 0.0252(19) 0.000 0.0004(15) 0.000 C5 0.027(2) 0.032(2) 0.023(2) 0.000 -0.0032(16) 0.000 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' Hg Hg -4.2923 7.6849 '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' Pt Pt -4.5932 6.9264 '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 Pt1 Hg1D Pt1 180.0 . 1_565 ? C1D Hg1D Pt1 90.0 5_766 . ? C1D Hg1D Pt1 90.0 . . ? C1D Hg1D Pt1 90.0 . 1_565 ? C1D Hg1D Pt1 90.0 5_766 1_565 ? C1D Hg1D C1D 180.0 5_766 . ? Hg1D Pt1 Hg1D 180.0 1_545 . ? O1 Pt1 Hg1D 90.0 . . ? O1 Pt1 Hg1D 90.0 5_756 1_545 ? O1 Pt1 Hg1D 90.0 . 1_545 ? O1 Pt1 Hg1D 90.0 5_756 . ? O1 Pt1 O1 180.0 . 5_756 ? O1 Pt1 O2 95.63(11) 5_756 5_756 ? O1 Pt1 O2 84.37(11) . 5_756 ? O1 Pt1 O2 84.37(11) 5_756 . ? O1 Pt1 O2 95.63(11) . . ? O2 Pt1 Hg1D 90.0 . . ? O2 Pt1 Hg1D 90.0 . 1_545 ? O2 Pt1 Hg1D 90.0 5_756 1_545 ? O2 Pt1 Hg1D 90.0 5_756 . ? O2 Pt1 O2 180.0 . 5_756 ? C2 O1 Pt1 121.9(3) . . ? C4 O2 Pt1 122.6(3) . . ? F4D C5D C4D 119.3(4) . . ? F4D C5D C6D 121.2(4) . . ? C4D C5D C6D 119.4(4) . . ? F2D C3D C4D 120.4(7) . . ? F2D C3D C2D 121.8(7) . . ? C2D C3D C4D 117.8(7) . . ? F3D C4D C5D 120.7(5) . . ? F3D C4D C3D 119.1(5) . . ? C5D C4D C3D 120.2(5) . . ? O1 C2 C3 127.2(4) . . ? O1 C2 C1 113.8(4) . . ? C3 C2 C1 119.0(4) . . ? C2D C1D Hg1D 121.6(3) . . ? C2D C1D C6D 115.9(4) . . ? C6D C1D Hg1D 122.6(3) . . ? O2 C4 C3 125.0(4) . . ? O2 C4 C5 114.6(4) . . ? C3 C4 C5 120.4(3) . . ? F1D C2D C3D 117.0(5) . . ? F1D C2D C1D 119.1(4) . . ? C1D C2D C3D 123.8(5) . . ? C2 C3 C4 127.7(3) . . ? C2 C3 H3 116.1 . . ? C4 C3 H3 116.1 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? F5D C6D C5D 117.9(4) . . ? F5D C6D C1D 119.3(4) . . ? C5D C6D C1D 122.9(4) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? 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 Hg1D Pt1 3.10510(10) . ? Hg1D Pt1 3.10510(10) 1_565 ? Hg1D C1D 2.065(4) 5_766 ? Hg1D C1D 2.065(4) . ? Pt1 O1 1.989(3) 5_756 ? Pt1 O1 1.989(3) . ? Pt1 O2 1.991(3) . ? Pt1 O2 1.991(3) 5_756 ? F1D C2D 1.356(5) . ? F5D C6D 1.350(5) . ? F2D C3D 1.333(9) . ? O1 C2 1.271(5) . ? F3D C4D 1.339(7) . ? O2 C4 1.289(5) . ? F4D C5D 1.346(5) . ? C5D C4D 1.372(7) . ? C5D C6D 1.375(7) . ? C3D C4D 1.394(10) . ? C3D C2D 1.386(10) . ? C2 C3 1.385(7) . ? C2 C1 1.518(6) . ? C1D C2D 1.370(6) . ? C1D C6D 1.387(6) . ? C4 C3 1.409(6) . ? C4 C5 1.489(6) . ? C3 H3 0.9500 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Hg1D C1D C2D F1D 0.000(1) . . . . ? Hg1D C1D C2D C3D 180.000(2) . . . . ? Hg1D C1D C6D F5D 0.000(1) . . . . ? Hg1D C1D C6D C5D 180.000(1) . . . . ? Pt1 O1 C2 C3 0.000(1) . . . . ? Pt1 O1 C2 C1 180.000(1) . . . . ? Pt1 O2 C4 C3 0.000(1) . . . . ? Pt1 O2 C4 C5 180.000(0) . . . . ? F2D C3D C4D F3D 0.000(2) . . . . ? F2D C3D C4D C5D 180.000(3) . . . . ? F2D C3D C2D F1D 0.000(3) . . . . ? F2D C3D C2D C1D 180.000(3) . . . . ? O1 C2 C3 C4 0.000(1) . . . . ? O2 C4 C3 C2 0.000(1) . . . . ? F4D C5D C4D F3D 0.000(2) . . . . ? F4D C5D C4D C3D 180.000(2) . . . . ? F4D C5D C6D F5D 0.000(1) . . . . ? F4D C5D C6D C1D 180.000(1) . . . . ? C4D C5D C6D F5D 180.000(1) . . . . ? C4D C5D C6D C1D 0.000(2) . . . . ? C4D C3D C2D F1D 180.000(2) . . . . ? C4D C3D C2D C1D 0.000(2) . . . . ? C2D C3D C4D F3D 180.000(3) . . . . ? C2D C3D C4D C5D 0.000(3) . . . . ? C2D C1D C6D F5D 180.000(1) . . . . ? C2D C1D C6D C5D 0.000(1) . . . . ? C1 C2 C3 C4 180.000(1) . . . . ? C6D C5D C4D F3D 180.000(2) . . . . ? C6D C5D C4D C3D 0.000(3) . . . . ? C6D C1D C2D F1D 180.000(1) . . . . ? C6D C1D C2D C3D 0.000(3) . . . . ? C5 C4 C3 C2 180.000(1) . . . . ?