#------------------------------------------------------------------------------ #$Date: 2022-03-03 21:09:55 +0000 (Thu, 03 Mar 2022) $ #$Revision: 273255 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/93/4519348.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_4519348 loop_ _publ_author_name 'Stepanova, Valeria A.' 'Guerrero, Andres' 'Schull, Cullen' 'Christensen, Joshua' 'Trudeau, Claire' 'Cook, Joshua' 'Wolmutt, Kyle' 'Blochwitz, Jordan' 'Ismail, Abdelrahman' 'West, Joseph K.' 'Wheaton, Amelia M.' 'Guzei, Ilia A.' 'Yao, Bin' 'Kubatova, Alena' _publ_section_title ; Hybrid Synthetic and Computational Study of an Optimized, Solvent-Free Approach to Curcuminoids ; _journal_issue 8 _journal_name_full 'ACS Omega' _journal_page_first 7257 _journal_page_last 7277 _journal_paper_doi 10.1021/acsomega.1c07006 _journal_volume 7 _journal_year 2022 _chemical_absolute_configuration ad _chemical_formula_moiety 'C19 H14 Cl2 O2' _chemical_formula_sum 'C19 H14 Cl2 O2' _chemical_formula_weight 345.20 _space_group_crystal_system orthorhombic _space_group_IT_number 18 _space_group_name_Hall 'P 2 2ab' _space_group_name_H-M_alt 'P 21 21 2' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-03-12 _audit_creation_method ; Olex2 1.3-alpha (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.0800(11) _cell_length_b 27.367(8) _cell_length_c 5.5795(14) _cell_measurement_reflns_used 9966 _cell_measurement_temperature 100.01 _cell_measurement_theta_max 31.5538 _cell_measurement_theta_min 2.9773 _cell_volume 775.7(3) _computing_cell_refinement 'SAINT+ Ver. 2018.1-0. (Bruker-AXS, 2018)' _computing_data_collection 'APEX3 Ver. 2018.1-0. (Bruker-AXS, 2018)' _computing_data_reduction 'SAINT+ Ver. 2018.1-0. (Bruker-AXS, 2018)' _computing_molecular_graphics 'OLEX2 (Dolomanov et al., 2009)' _computing_publication_material 'OLEX2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2015b)' _computing_structure_solution 'XT (Sheldrick, 2015a)' _diffrn_ambient_temperature 100.01 _diffrn_detector 'charge-coupled device (CCD) area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker APEX II' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX II Quazar' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_detector 'Bruker APEX II' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_unetI/netI 0.0171 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 18806 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.572 _diffrn_reflns_theta_min 1.488 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_current 0.6 _diffrn_source_power 0.03 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.425 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.7071 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 356 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.136 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.387 _refine_diff_density_min -0.208 _refine_diff_density_rms 0.048 _refine_ls_abs_structure_details ; Flack x determined using 1010 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.010(15) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.139 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 2597 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.139 _refine_ls_R_factor_all 0.0230 _refine_ls_R_factor_gt 0.0226 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0607 _refine_ls_wR_factor_ref 0.0610 _reflns_Friedel_coverage 0.663 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 2557 _reflns_number_total 2597 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao1c07006_si_005.cif _cod_data_source_block stepanova01 _cod_database_code 4519348 _shelx_shelxl_version_number 2018/3 _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 0.979 _shelx_estimated_absorpt_t_min 0.883 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H) groups 2. Restrained distances O1-H1 0.84 with sigma of 0.01 3. Others Fixed Sof: H1(0.5) 4.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10) ; _shelx_res_file ; TITL STEPANOVA01_A.RES IN P2(1)2(1)2 stepanova01.res created by SHELXL-2018/3 at 09:27:45 on 12-Mar-2020 REM OLD TITL STEPANOVA01 IN P2(1)2(1)2 REM SHELXT SOLUTION IN P2(1)2(1)2 REM R1 0.060, RWEAK 0.015, ALPHA 0.002, ORIENTATION AS INPUT REM FLACK X = 0.021 ( 0.016 ) FROM PARSONS' QUOTIENTS REM FORMULA FOUND BY SHELXT: C19 O2 CL2 REM FCF_FILTER (MSL, UW-MADISON) INSERTED 10 OMIT INSTRUCTIONS REM FOR OUTLIER REFLECTIONS WITH THE CUTOFF VALUE OF 4.84724. REM REM REM REM The weighting scheme has been updated. CELL 0.71073 5.08 27.3669 5.5795 90 90 90 ZERR 2 0.0011 0.0081 0.0014 0 0 0 LATT -1 SYMM -X,-Y,+Z SYMM 0.5-X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cl O UNIT 38 28 4 4 EQIV $1 -X,1-Y,+Z DFIX 0.84 0.01 O1 H1 L.S. 12 PLAN 15 SIZE 0.05 0.136 0.3 TEMP -173.14 CONF HTAB O1 O1_$1 BOND $H LIST 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.028200 0.176000 FVAR 0.78407 CL1 3 1.334807 0.712102 0.915158 11.00000 0.01517 0.01626 = 0.01852 -0.00250 -0.00330 -0.00130 O1 4 0.177492 0.531999 0.133910 11.00000 0.02491 0.01949 = 0.01398 0.00092 -0.00042 -0.00678 H1 2 0.063395 0.511468 0.095720 10.50000 -1.50000 C1 1 1.089771 0.678913 0.771190 11.00000 0.01160 0.01276 = 0.01477 -0.00264 -0.00050 0.00025 C2 1 0.993666 0.695296 0.552188 11.00000 0.01468 0.01443 = 0.01561 0.00115 -0.00147 -0.00156 AFIX 43 H2 2 1.057687 0.724710 0.483057 11.00000 -1.20000 AFIX 0 C3 1 0.802113 0.667796 0.436412 11.00000 0.01470 0.01479 = 0.01445 0.00108 -0.00085 -0.00143 AFIX 43 H3 2 0.735435 0.678632 0.286478 11.00000 -1.20000 AFIX 0 C4 1 0.705191 0.624341 0.536532 11.00000 0.01183 0.01295 = 0.01330 -0.00054 0.00057 -0.00014 C5 1 0.806027 0.609216 0.758536 11.00000 0.01592 0.01254 = 0.01493 0.00132 -0.00003 -0.00014 AFIX 43 H5 2 0.741495 0.580052 0.829779 11.00000 -1.20000 AFIX 0 C6 1 0.998208 0.636091 0.875760 11.00000 0.01545 0.01407 = 0.01327 0.00020 -0.00064 0.00095 AFIX 43 H6 2 1.066293 0.625384 1.025392 11.00000 -1.20000 AFIX 0 C7 1 0.511277 0.595290 0.405361 11.00000 0.01439 0.01387 = 0.01510 -0.00087 -0.00110 -0.00038 AFIX 43 H7 2 0.490711 0.601680 0.239056 11.00000 -1.20000 AFIX 0 C8 1 0.360180 0.560267 0.502474 11.00000 0.01398 0.01441 = 0.01554 -0.00069 -0.00063 -0.00077 AFIX 43 H8 2 0.373985 0.554723 0.670084 11.00000 -1.20000 AFIX 0 C9 1 0.176560 0.530271 0.366851 11.00000 0.01380 0.01148 = 0.01708 -0.00065 -0.00088 0.00091 C10 1 0.000000 0.500000 0.490308 10.50000 0.01511 0.01292 = 0.01361 0.00000 0.00000 -0.00109 AFIX 43 H10 2 -0.000004 0.500002 0.660574 10.50000 -1.20000 AFIX 0 HKLF 4 REM STEPANOVA01_A.RES IN P2(1)2(1)2 REM wR2 = 0.0610, GooF = S = 1.139, Restrained GooF = 1.139 for all data REM R1 = 0.0226 for 2557 Fo > 4sig(Fo) and 0.0230 for all 2597 data REM 108 parameters refined using 1 restraints END WGHT 0.0282 0.1760 REM Highest difference peak 0.387, deepest hole -0.208, 1-sigma level 0.048 Q1 1 0.9001 0.6797 0.5069 11.00000 0.05 0.39 Q2 1 0.2648 0.5477 0.4280 11.00000 0.05 0.34 Q3 1 0.7484 0.6490 0.4969 11.00000 0.05 0.34 Q4 1 1.0379 0.6587 0.8263 11.00000 0.05 0.33 Q5 1 -0.1042 0.4884 0.4303 11.00000 0.05 0.29 Q6 1 0.6023 0.6092 0.4848 11.00000 0.05 0.28 Q7 1 0.4584 0.5698 0.4423 11.00000 0.05 0.27 Q8 1 1.0177 0.6891 0.6696 11.00000 0.05 0.27 Q9 1 0.8797 0.6281 0.8174 11.00000 0.05 0.25 Q10 1 0.7671 0.6185 0.6439 11.00000 0.05 0.23 Q11 1 1.3140 0.7080 1.0522 11.00000 0.05 0.18 Q12 1 0.1701 0.5301 0.2530 11.00000 0.05 0.17 Q13 1 1.2505 0.7403 0.8968 11.00000 0.05 0.15 Q14 1 1.1882 0.6919 0.8277 11.00000 0.05 0.14 Q15 1 1.0813 0.6846 0.5117 11.00000 0.05 0.14 ; _shelx_res_checksum 94968 _shelx_hkl_file ; -1 0 0 0.80 0.30 1 0 0 0.60 0.20 1 0 0 -0.10 0.10 1 0 0 0.30 0.20 1 0 0 0.20 0.20 -1 0 0 0.20 0.20 -1 0 0 -0.10 0.10 2 0 0 330.77 11.60 -2 0 0 305.87 11.90 2 0 0 329.47 11.60 -2 0 0 314.87 11.30 -2 0 0 344.97 11.80 2 0 0 325.97 12.10 2 0 0 337.47 11.20 3 0 0 0.20 0.40 3 0 0 0.40 0.40 -3 0 0 -0.10 0.30 -3 0 0 0.50 0.40 3 0 0 0.00 0.30 -3 0 0 0.20 0.30 4 0 0 0.70 0.70 4 0 0 0.40 0.50 -4 0 0 1.90 0.80 4 0 0 0.40 0.60 5 0 0 -0.10 0.70 5 0 0 0.40 0.60 -5 0 0 -0.30 0.60 5 0 0 0.30 0.50 6 0 0 1049.40 37.30 6 0 0 1039.50 37.50 -6 0 0 1061.59 38.00 -7 0 0 0.90 1.00 7 0 0 0.00 0.80 7 0 0 0.50 0.80 1 1 0 557.24 17.20 1 1 0 519.65 17.50 1 -1 0 519.35 17.30 1 -1 0 506.15 17.40 1 1 0 496.05 17.40 1 -1 0 483.95 17.70 1 -1 0 487.55 17.40 -1 1 0 486.45 17.60 1 1 0 517.35 17.70 -1 -1 0 502.85 17.50 -1 -1 0 565.14 17.60 -1 1 0 494.15 17.40 -1 1 0 495.05 17.50 -2 1 0 673.13 23.90 2 1 0 688.33 23.70 -2 -1 0 674.63 24.20 -2 1 0 777.62 24.60 2 -1 0 707.93 24.10 -2 1 0 671.23 24.20 2 -1 0 688.23 24.10 -2 -1 0 755.32 24.50 -2 -1 0 670.63 23.70 2 -1 0 701.23 23.80 2 1 0 701.53 24.20 2 -1 0 690.63 24.60 3 -1 0 13.90 1.50 3 1 0 13.90 1.80 3 -1 0 11.90 1.30 -3 1 0 12.20 0.90 -3 1 0 10.80 1.20 -3 1 0 13.10 1.40 3 -1 0 14.50 1.20 -3 -1 0 14.00 1.40 3 1 0 11.60 1.20 -3 -1 0 12.60 1.30 -3 -1 0 12.40 0.80 3 1 0 15.40 1.20 4 1 0 637.94 23.00 4 -1 0 607.54 23.00 4 -1 0 592.14 22.00 4 -1 0 604.04 21.90 4 1 0 632.34 22.00 -4 1 0 631.64 22.40 4 1 0 615.64 22.10 -4 -1 0 599.14 22.20 5 -1 0 68.89 3.80 5 1 0 72.49 4.80 5 1 0 72.99 4.00 5 1 0 75.79 3.90 5 -1 0 71.59 4.70 5 -1 0 74.99 4.00 -5 1 0 66.19 4.10 -5 -1 0 74.29 4.20 -6 -1 0 0.90 0.80 6 -1 0 0.60 0.80 6 1 0 0.60 0.70 6 1 0 1.10 0.80 6 -1 0 -0.10 0.60 -6 1 0 1.00 0.90 7 1 0 7.50 1.60 7 -1 0 7.80 1.70 7 -1 0 10.90 2.10 -7 1 0 7.90 1.90 -7 -1 0 9.40 2.00 7 1 0 8.50 1.80 0 2 0 79.09 2.60 0 -2 0 72.99 2.60 0 2 0 74.49 2.70 0 2 0 73.69 2.60 -1 -2 0 1.30 0.30 1 2 0 1.00 0.30 1 2 0 0.90 0.30 -1 2 0 1.50 0.40 -1 2 0 1.40 0.30 1 -2 0 1.40 0.30 1 -2 0 1.30 0.20 1 -2 0 1.30 0.30 1 2 0 0.60 0.20 -1 2 0 2.70 0.40 1 -2 0 2.10 0.40 2 2 0 2.30 0.20 2 -2 0 1.80 0.30 2 2 0 1.60 0.40 2 -2 0 2.20 0.50 -2 2 0 2.20 0.40 -2 2 0 2.20 0.50 2 2 0 2.00 0.50 -2 2 0 2.10 0.50 2 -2 0 2.20 0.50 -2 -2 0 1.50 0.40 -2 -2 0 2.00 0.30 2 2 0 0.80 0.40 -2 -2 0 2.40 0.60 2 -2 0 1.80 0.50 -3 -2 0 393.46 14.00 3 -2 0 417.46 14.70 3 -2 0 406.36 14.20 3 2 0 442.06 14.80 3 2 0 383.16 15.30 -3 -2 0 421.26 14.90 3 2 0 421.86 14.70 -3 -2 0 372.96 14.90 -3 2 0 410.06 14.90 -3 2 0 402.06 14.40 3 -2 0 401.66 14.60 -3 2 0 435.06 15.30 4 -2 0 27.30 1.80 4 2 0 18.90 2.10 -4 2 0 25.40 2.00 4 2 0 26.30 1.90 4 -2 0 21.20 2.20 -4 2 0 23.50 2.20 -4 -2 0 23.20 1.90 -4 2 0 24.20 1.50 4 -2 0 26.10 1.90 4 2 0 23.90 1.90 5 2 0 172.68 8.40 5 -2 0 173.98 7.30 5 -2 0 171.58 7.40 -5 -2 0 154.98 7.50 -5 2 0 161.48 7.60 5 -2 0 174.98 8.50 5 2 0 172.88 7.50 5 2 0 179.08 7.40 6 2 0 12.80 1.90 6 -2 0 14.50 1.90 -6 -2 0 14.30 2.20 6 2 0 17.80 2.20 6 -2 0 15.80 2.10 -6 2 0 20.10 2.70 -7 -2 0 5.00 1.60 7 2 0 3.20 1.30 -7 2 0 3.20 1.40 7 2 0 4.70 1.50 7 -2 0 6.40 1.60 7 -2 0 4.30 1.30 0 -3 0 0.10 0.10 0 -3 0 0.00 0.10 0 3 0 0.30 0.10 0 3 0 0.20 0.10 0 -3 0 0.30 0.10 0 3 0 0.10 0.10 0 3 0 0.10 0.10 1 -3 0 53.69 2.00 1 3 0 56.09 2.20 1 3 0 53.89 2.30 -1 -3 0 52.49 2.20 1 -3 0 52.99 2.10 -1 3 0 51.29 2.20 -1 3 0 47.00 2.20 -1 3 0 56.09 2.20 1 -3 0 54.49 2.40 1 3 0 52.79 2.10 -2 3 0 486.55 16.80 -2 -3 0 470.65 16.30 2 3 0 497.95 16.90 -2 -3 0 482.35 17.00 -2 -3 0 441.66 17.00 2 -3 0 477.95 16.80 2 3 0 490.05 17.30 -2 3 0 497.45 17.00 -2 3 0 468.75 17.20 2 -3 0 475.15 16.60 2 3 0 507.45 16.30 2 -3 0 486.35 16.70 2 3 0 486.65 16.90 -3 3 0 898.91 32.00 3 -3 0 906.21 31.70 -3 -3 0 872.91 30.90 3 -3 0 925.21 32.50 -3 -3 0 887.91 32.10 3 3 0 961.80 31.80 -3 -3 0 914.31 31.90 3 3 0 923.01 32.40 3 -3 0 923.51 31.60 3 3 0 940.91 31.80 -3 3 0 942.61 32.40 -3 3 0 930.71 31.60 3 -3 0 897.01 31.30 4 3 0 273.17 11.00 -4 3 0 287.77 10.50 4 -3 0 284.97 10.90 -4 3 0 293.07 11.70 4 3 0 288.57 11.00 -4 -3 0 278.07 11.20 4 -3 0 277.97 10.80 -4 3 0 279.97 11.20 4 3 0 277.97 11.70 4 -3 0 320.47 12.10 -5 -3 0 72.09 4.20 5 -3 0 77.89 3.90 5 3 0 75.29 4.10 5 3 0 75.09 4.80 -5 3 0 73.79 4.30 5 3 0 77.89 4.10 5 -3 0 69.59 3.90 -6 3 0 27.70 3.10 -6 -3 0 23.90 2.80 6 -3 0 25.60 2.70 6 3 0 29.50 2.50 6 3 0 25.00 2.80 6 -3 0 28.90 2.40 7 3 0 13.80 2.20 7 -3 0 14.00 2.30 7 3 0 12.80 2.20 -7 -3 0 15.70 2.60 -7 3 0 15.10 2.50 7 -3 0 16.10 2.20 0 4 0 18.80 0.80 0 4 0 18.30 0.80 0 -4 0 18.40 0.70 0 4 0 18.50 0.90 0 4 0 18.70 0.80 0 4 0 19.00 0.70 1 -4 0 11.00 0.70 -1 4 0 10.60 0.80 1 4 0 10.80 0.50 -1 4 0 11.50 0.70 1 -4 0 11.90 0.60 1 -4 0 11.80 0.90 -1 -4 0 10.40 0.70 1 4 0 10.50 0.80 -1 4 0 9.80 0.80 2 4 0 144.39 5.70 -2 4 0 132.59 5.60 -2 4 0 137.89 5.30 -2 -4 0 144.69 5.40 2 -4 0 134.09 5.10 2 -4 0 132.29 5.70 2 4 0 143.29 5.40 2 4 0 145.19 5.40 2 -4 0 138.89 5.20 2 -4 0 136.29 5.30 -2 4 0 134.59 5.40 3 -4 0 80.39 3.30 3 -4 0 81.39 4.20 3 -4 0 76.69 3.50 3 4 0 82.29 3.70 3 -4 0 78.99 3.40 3 4 0 73.59 3.60 3 4 0 85.49 4.10 -3 4 0 71.79 3.40 -3 -4 0 80.79 3.70 -3 4 0 78.49 4.00 -3 4 0 78.29 3.80 -3 -4 0 79.09 3.80 4 -4 0 301.07 11.10 4 4 0 286.87 11.30 -4 4 0 300.67 11.70 4 -4 0 305.77 12.30 4 -4 0 301.77 11.30 4 4 0 298.07 11.40 -4 4 0 288.37 12.00 -4 4 0 303.37 11.00 4 4 0 291.07 12.10 -4 -4 0 286.87 11.50 5 -4 0 8.80 1.50 5 -4 0 8.10 1.30 -5 -4 0 8.40 1.50 5 4 0 9.80 1.90 5 4 0 10.60 1.60 5 4 0 7.80 1.40 -5 4 0 6.00 1.40 -6 4 0 65.89 4.30 6 -4 0 60.59 3.70 6 4 0 56.79 3.80 6 4 0 73.79 5.20 6 -4 0 60.99 3.80 -6 -4 0 64.19 4.20 6 4 0 58.69 3.90 7 4 0 3.40 1.30 7 -4 0 2.40 1.20 -7 -4 0 3.40 1.40 7 -4 0 2.20 1.10 -7 4 0 2.70 1.30 7 4 0 5.10 1.50 0 5 0 0.10 0.20 0 -5 0 0.10 0.10 0 -5 0 0.20 0.10 0 5 0 0.50 0.10 0 5 0 0.20 0.10 0 5 0 0.30 0.10 0 -5 0 0.30 0.10 0 5 0 0.10 0.10 1 5 0 1202.88 40.50 1 5 0 1201.78 40.50 1 5 0 1186.18 40.60 -1 -5 0 1210.88 40.50 1 -5 0 1240.78 40.30 -1 5 0 1153.28 40.70 1 -5 0 1215.18 40.60 1 5 0 1198.18 40.30 -1 5 0 1196.08 40.70 -1 5 0 1160.68 40.50 2 -5 0 54.39 2.20 2 5 0 51.29 2.40 -2 5 0 48.20 2.40 2 5 0 50.59 2.40 -2 5 0 50.59 2.70 -2 5 0 55.19 2.50 2 5 0 48.90 2.60 2 -5 0 51.49 2.30 2 -5 0 56.99 2.80 -2 -5 0 51.29 2.40 2 -5 0 50.99 2.30 -3 5 0 735.63 26.20 -3 -5 0 715.03 26.20 -3 5 0 667.53 26.40 -3 -5 0 735.53 26.10 3 -5 0 764.32 25.80 3 -5 0 743.53 25.90 3 -5 0 704.53 26.70 3 -5 0 754.12 25.70 -3 5 0 730.43 25.90 3 5 0 767.52 26.10 3 5 0 868.41 26.80 3 5 0 736.13 26.00 -4 5 0 29.50 1.80 4 -5 0 27.70 1.80 -4 -5 0 26.40 2.00 4 5 0 25.90 2.00 4 5 0 25.10 2.30 4 5 0 23.40 1.90 -4 5 0 29.00 2.40 4 -5 0 25.90 1.90 4 -5 0 25.00 2.40 -4 5 0 25.90 2.10 5 -5 0 5.80 1.10 5 5 0 3.70 1.40 -5 5 0 4.50 1.30 -5 -5 0 4.50 1.20 5 5 0 4.60 1.10 5 5 0 5.30 1.20 5 -5 0 5.10 1.10 6 5 0 45.70 4.00 6 -5 0 40.40 2.80 -6 5 0 43.90 3.50 -6 -5 0 38.00 3.20 6 -5 0 41.50 3.00 6 5 0 40.00 3.20 6 5 0 47.40 3.30 -7 5 0 4.70 1.60 7 -5 0 4.10 1.30 -7 -5 0 4.90 1.60 7 -5 0 5.10 1.40 7 5 0 6.70 1.60 7 5 0 10.00 1.90 0 6 0 568.24 18.80 0 -6 0 561.04 18.90 0 6 0 555.24 19.20 0 6 0 586.74 18.90 0 6 0 547.55 19.00 0 6 0 533.35 18.90 0 -6 0 551.24 18.90 -1 6 0 9421.66 309.57 -1 6 0 8217.08 308.07 1 6 0 9557.24 307.67 1 6 0 9999.00 309.57 1 6 0 8807.22 308.57 -1 6 0 9155.08 309.57 -1 -6 0 9090.09 308.37 1 -6 0 9020.20 306.97 1 -6 0 8568.54 307.97 1 -6 0 9479.55 308.67 -2 -6 0 10.50 0.90 2 -6 0 12.40 1.50 -2 6 0 9.70 1.00 2 -6 0 9.40 0.90 2 -6 0 8.90 0.70 2 -6 0 9.80 0.80 -2 6 0 8.90 1.00 -2 6 0 8.90 1.00 2 6 0 9.20 0.90 2 6 0 7.40 0.80 2 6 0 10.20 1.00 3 6 0 10.20 1.20 -3 6 0 9.60 1.10 3 -6 0 10.50 1.00 3 -6 0 7.70 1.00 3 -6 0 10.80 0.90 -3 -6 0 10.10 1.20 3 -6 0 14.60 1.60 -3 6 0 10.90 1.50 -3 6 0 8.90 1.20 3 6 0 11.00 1.40 3 6 0 9.00 1.20 4 -6 0 16.80 1.70 -4 6 0 16.70 1.60 4 6 0 12.50 1.50 -4 6 0 12.80 1.80 -4 -6 0 16.70 1.80 -4 6 0 14.60 2.00 4 6 0 19.30 2.40 4 6 0 11.90 1.50 4 -6 0 14.30 1.40 4 -6 0 15.10 2.20 5 -6 0 509.45 18.70 -5 6 0 487.85 19.50 5 -6 0 508.55 18.90 -5 -6 0 517.95 19.30 5 6 0 555.34 20.40 5 6 0 522.45 19.20 5 6 0 498.75 19.20 6 6 0 3.90 1.30 6 -6 0 4.50 1.10 -6 -6 0 3.90 1.30 6 6 0 5.50 1.80 6 6 0 4.40 1.30 6 -6 0 5.30 1.30 -6 6 0 2.00 1.00 7 -6 0 208.08 9.40 7 6 0 222.58 9.80 -7 6 0 214.98 10.30 7 6 0 215.08 9.70 -7 -6 0 199.28 9.80 0 7 0 0.80 0.20 0 7 0 0.50 0.20 0 -7 0 0.90 0.20 1 7 0 2346.87 84.79 1 -7 0 2424.66 84.99 1 -7 0 2421.76 85.09 1 7 0 2529.65 84.99 1 7 0 2741.53 86.19 -1 7 0 2435.36 85.19 1 -7 0 2469.35 84.79 -1 -7 0 2412.96 84.89 1 7 0 2528.15 84.89 1 7 0 2795.92 85.89 -1 7 0 2663.23 86.89 -1 7 0 2468.15 84.89 -2 7 0 201.18 7.60 2 -7 0 194.58 7.20 2 -7 0 201.28 7.30 -2 7 0 193.28 7.50 -2 7 0 200.18 7.70 -2 -7 0 200.18 7.40 2 -7 0 184.48 7.80 2 -7 0 197.78 7.10 2 7 0 192.18 7.60 2 7 0 201.48 7.40 2 7 0 201.38 6.70 2 7 0 203.78 7.50 -3 7 0 613.74 22.20 -3 7 0 608.54 22.40 3 7 0 612.54 22.30 3 7 0 669.73 22.80 3 -7 0 592.84 21.80 3 -7 0 633.74 23.00 -3 -7 0 626.94 22.30 -3 7 0 706.53 23.00 3 7 0 616.14 22.30 3 -7 0 617.14 21.90 3 -7 0 626.64 22.10 -4 7 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262.57 9.50 -1 9 0 249.58 9.70 1 -9 0 262.57 9.20 1 9 0 289.37 9.30 -1 9 0 269.07 9.50 1 9 0 249.48 9.30 2 -9 0 1208.08 39.70 2 9 0 1138.99 38.60 -2 9 0 1138.89 39.50 2 9 0 1153.88 39.20 2 9 0 1221.38 39.40 2 9 0 1082.79 39.40 -2 9 0 1121.89 39.30 2 9 0 1142.79 39.20 -2 -9 0 1142.49 39.10 2 -9 0 1143.69 39.20 2 -9 0 1114.79 38.70 2 -9 0 1117.09 39.00 -2 9 0 1131.69 39.40 3 9 0 501.35 18.30 3 -9 0 489.75 17.70 -3 9 0 513.95 18.10 3 9 0 505.85 17.90 3 9 0 512.45 18.00 3 -9 0 497.95 17.70 3 -9 0 455.95 18.50 -3 9 0 481.85 18.00 -3 -9 0 507.95 17.90 3 -9 0 483.25 17.40 -3 9 0 530.25 18.50 -4 -9 0 679.33 24.50 4 9 0 653.03 25.00 4 9 0 672.33 24.50 -4 9 0 702.53 24.80 -4 9 0 733.13 25.40 4 9 0 673.73 24.50 4 -9 0 683.53 23.90 4 -9 0 654.83 24.10 -4 9 0 681.33 24.40 5 -9 0 68.69 3.50 5 -9 0 69.99 3.80 -5 -9 0 68.79 4.00 5 9 0 62.29 3.90 -5 9 0 76.39 4.40 5 9 0 71.09 4.10 5 9 0 78.89 4.80 6 9 0 16.90 2.80 -6 9 0 13.30 2.30 6 9 0 14.10 2.10 6 -9 0 14.30 1.90 -6 -9 0 13.70 2.10 6 9 0 17.60 2.40 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26.60 2.10 -4 10 0 26.70 2.10 5 10 0 168.88 8.40 5 10 0 178.68 7.90 5 10 0 178.68 7.80 -5 -10 0 176.78 7.80 5 -10 0 174.28 7.40 -5 10 0 170.78 8.10 5 -10 0 178.58 7.10 6 10 0 135.49 6.60 6 -10 0 133.29 6.20 6 10 0 114.29 7.10 6 10 0 127.89 6.40 -6 10 0 125.99 6.80 -6 -10 0 124.29 6.40 7 -10 0 153.08 7.20 -7 10 0 135.49 7.80 7 10 0 141.49 7.40 7 10 0 153.88 7.80 -7 -10 0 144.59 7.50 0 -11 0 1.70 0.30 0 11 0 0.80 0.30 0 11 0 0.50 0.30 1 -11 0 69.19 2.80 1 11 0 71.59 2.90 -1 11 0 69.59 2.90 1 11 0 61.09 2.70 1 11 0 71.19 2.90 -1 11 0 71.89 3.00 1 11 0 70.19 3.00 1 -11 0 66.69 2.40 -1 -11 0 69.19 2.80 1 -11 0 71.59 3.10 -2 -11 0 0.20 0.30 2 -11 0 0.60 0.20 2 -11 0 0.60 0.40 -2 11 0 0.50 0.40 2 11 0 0.00 0.30 2 11 0 0.40 0.20 2 11 0 0.60 0.40 -2 11 0 -0.10 0.30 -2 11 0 -0.20 0.40 2 -11 0 0.20 0.20 2 11 0 0.60 0.40 2 11 0 0.40 0.30 -3 -11 0 391.86 14.50 3 11 0 407.76 14.60 -3 11 0 391.46 14.80 3 11 0 406.96 14.90 -3 11 0 398.06 14.80 3 11 0 386.76 14.50 -3 11 0 399.26 15.20 3 -11 0 407.86 14.30 3 -11 0 386.56 13.90 4 11 0 0.60 0.60 -4 11 0 0.90 0.70 4 11 0 1.60 0.80 -4 11 0 0.30 0.60 4 -11 0 1.10 0.50 4 -11 0 1.50 0.70 4 11 0 1.20 0.60 -4 11 0 1.40 0.80 -4 -11 0 1.10 0.60 -5 11 0 -0.20 0.70 5 11 0 0.40 0.60 5 -11 0 0.30 0.60 5 11 0 0.30 0.80 5 11 0 0.70 0.70 -5 -11 0 1.40 0.80 -6 -11 0 6.30 1.50 6 11 0 5.60 1.50 6 11 0 8.70 2.10 6 11 0 6.40 1.50 6 -11 0 6.60 1.50 -6 11 0 7.80 1.90 -7 -11 0 13.20 2.30 7 11 0 7.00 1.80 7 11 0 19.50 4.90 7 11 0 11.50 2.20 7 -11 0 8.60 1.60 -7 11 0 9.90 2.30 0 12 0 2588.04 88.99 0 12 0 2963.10 89.39 0 12 0 2507.95 88.49 0 12 0 2656.63 88.09 0 -12 0 2471.25 87.99 0 12 0 2498.95 88.09 1 12 0 63.39 2.50 -1 12 0 55.49 2.90 1 12 0 58.69 2.60 1 -12 0 56.89 2.10 -1 12 0 54.89 2.60 1 -12 0 58.09 2.70 1 -12 0 57.29 2.40 1 12 0 56.19 2.50 1 12 0 56.89 2.40 -1 12 0 67.89 3.20 -1 12 0 55.39 2.60 -2 12 0 556.74 20.10 2 12 0 565.74 20.00 -2 12 0 570.54 20.30 2 12 0 543.35 20.00 2 12 0 582.94 19.60 2 12 0 513.35 19.90 2 -12 0 576.04 20.10 -2 12 0 599.54 20.50 2 -12 0 594.64 19.80 2 -12 0 568.64 19.30 -2 -12 0 574.44 19.90 2 12 0 573.64 20.00 -3 12 0 1.00 0.60 -3 12 0 1.20 0.60 3 12 0 0.60 0.50 -3 12 0 0.60 0.50 3 -12 0 1.10 0.50 3 12 0 0.20 0.40 3 12 0 0.60 0.50 3 -12 0 0.70 0.30 -3 -12 0 0.90 0.40 4 12 0 113.09 5.20 -4 12 0 103.89 5.30 -4 12 0 114.59 5.20 -4 12 0 103.59 5.60 -4 -12 0 103.99 5.00 4 12 0 110.59 5.10 4 -12 0 104.79 4.70 4 12 0 102.19 5.40 4 -12 0 103.69 4.40 5 12 0 12.60 1.80 -5 12 0 21.60 2.40 5 12 0 14.80 2.30 5 12 0 14.70 2.00 5 -12 0 14.30 1.70 -5 12 0 15.30 2.20 -5 -12 0 14.20 1.90 -6 -12 0 331.67 13.50 6 12 0 318.47 13.50 6 12 0 319.27 14.40 6 -12 0 341.87 13.20 6 12 0 343.37 13.70 -6 12 0 340.67 14.20 7 12 0 13.10 2.30 -7 12 0 12.90 2.50 7 12 0 16.30 2.60 -7 -12 0 8.90 1.90 7 12 0 12.00 2.60 7 -12 0 13.00 2.00 -1 13 0 216.58 7.80 -1 13 0 209.38 7.80 1 13 0 214.18 7.70 -1 -13 0 215.98 7.70 1 13 0 202.48 7.90 -1 13 0 210.48 8.00 1 13 0 208.98 7.70 1 13 0 204.88 7.60 1 -13 0 214.98 7.60 2 13 0 1282.17 45.20 -2 13 0 1312.47 45.30 2 -13 0 1280.67 44.40 -2 -13 0 1346.67 45.10 2 -13 0 1385.16 45.40 2 13 0 1323.87 45.20 2 13 0 1354.56 44.80 2 13 0 1331.47 45.30 2 13 0 1313.97 45.20 2 -13 0 1313.37 45.00 -2 13 0 1245.08 45.50 -2 13 0 1347.07 45.80 3 13 0 116.19 5.00 3 -13 0 110.99 4.70 -3 13 0 107.69 5.10 -3 13 0 115.99 5.50 -3 -13 0 110.89 4.80 3 13 0 110.49 5.00 3 -13 0 113.69 4.20 -3 13 0 108.29 5.20 3 13 0 105.19 5.10 -4 13 0 94.49 4.90 4 -13 0 90.59 4.30 -4 -13 0 96.49 4.60 4 13 0 97.09 4.70 -4 13 0 90.69 5.20 4 13 0 92.39 4.60 -4 13 0 85.99 4.70 4 13 0 95.49 5.00 5 13 0 13.60 2.00 -5 -13 0 10.10 1.50 -5 13 0 14.10 2.00 5 13 0 11.10 1.80 -5 13 0 8.30 1.60 5 13 0 11.40 2.10 5 -13 0 15.30 1.80 -6 13 0 40.10 4.10 -6 -13 0 50.49 3.50 6 13 0 41.30 3.40 6 13 0 47.30 3.50 6 13 0 40.20 3.80 6 -13 0 45.70 3.10 7 13 0 4.10 1.80 7 13 0 3.30 1.50 7 13 0 3.80 1.60 -7 13 0 3.40 1.50 -7 -13 0 4.40 1.40 7 -13 0 4.70 1.40 0 14 0 7.40 0.80 0 14 0 7.90 0.60 0 14 0 6.80 0.70 0 14 0 8.20 0.60 0 -14 0 7.60 0.60 0 14 0 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0 1.50 1.10 7 14 0 1.80 1.40 7 14 0 1.40 1.20 -7 14 0 1.70 1.30 0 -15 0 0.40 0.20 0 15 0 0.60 0.20 0 15 0 0.60 0.30 0 15 0 1.70 0.60 0 15 0 0.60 0.30 -1 -15 0 0.50 0.20 -1 15 0 -0.50 0.30 1 -15 0 0.30 0.20 1 15 0 0.40 0.20 1 15 0 0.20 0.30 -1 15 0 0.30 0.30 1 15 0 0.20 0.40 -1 15 0 0.50 0.30 -1 15 0 0.30 0.30 1 15 0 0.70 0.30 -2 -15 0 263.27 9.80 2 -15 0 256.17 9.70 2 -15 0 266.57 9.10 -2 15 0 268.77 10.10 2 15 0 276.47 10.00 2 15 0 270.17 9.70 -2 15 0 267.17 10.40 -2 15 0 276.47 10.60 2 15 0 268.37 10.00 2 15 0 261.17 10.00 2 15 0 271.77 10.00 -3 15 0 2363.26 86.49 3 15 0 2619.84 86.19 -3 15 0 2597.54 86.29 3 15 0 2550.24 85.99 3 15 0 2542.35 85.99 -3 -15 0 2527.15 85.79 -3 15 0 2488.35 86.49 3 -15 0 2491.35 85.59 -4 15 0 69.29 4.10 -4 -15 0 68.69 3.70 4 15 0 70.39 4.10 -4 15 0 68.99 4.00 4 15 0 68.99 3.90 -4 15 0 73.99 4.50 4 -15 0 67.29 3.40 4 15 0 68.69 3.80 5 -15 0 5.00 1.10 -5 15 0 3.70 1.20 5 15 0 4.30 1.40 -5 -15 0 4.30 1.10 5 15 0 5.40 1.30 5 15 0 1.60 0.90 -5 15 0 5.80 1.40 6 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94.09 5.30 5 -16 0 89.09 4.40 5 16 0 93.99 5.00 -5 -16 0 87.89 4.60 -5 16 0 90.59 5.10 6 -16 0 176.38 7.70 6 16 0 183.88 8.60 -6 16 0 175.88 8.80 -6 -16 0 168.48 8.00 6 16 0 177.18 8.30 6 16 0 162.98 8.80 0 17 0 1.70 0.40 0 17 0 2.50 0.50 0 -17 0 1.90 0.40 0 17 0 2.00 0.40 -1 17 0 89.39 4.00 1 17 0 93.69 3.80 1 17 0 95.59 3.80 1 17 0 96.69 4.20 1 17 0 96.89 3.90 -1 17 0 94.79 4.20 1 -17 0 93.59 3.80 -1 17 0 87.99 4.00 -1 -17 0 89.19 3.80 2 17 0 274.67 10.30 -2 17 0 275.27 10.40 2 17 0 273.27 10.30 -2 -17 0 276.37 10.10 -2 17 0 271.77 10.90 2 17 0 259.77 10.20 -2 17 0 270.57 10.60 2 17 0 280.47 10.10 2 -17 0 276.87 10.00 3 17 0 0.80 0.60 -3 17 0 0.60 0.70 -3 17 0 0.30 0.70 3 17 0 0.70 0.50 3 -17 0 1.20 0.60 -3 -17 0 0.10 0.40 3 17 0 1.20 0.70 -3 17 0 1.50 0.70 -4 17 0 270.17 11.90 4 17 0 278.37 11.30 4 -17 0 282.27 10.80 -4 -17 0 289.17 11.10 -4 17 0 290.87 11.70 4 17 0 281.87 11.30 -4 17 0 285.47 11.70 4 17 0 280.27 11.50 -5 17 0 0.10 0.80 -5 17 0 -0.40 0.80 5 -17 0 0.80 0.60 -5 -17 0 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154.18 8.10 5 18 0 169.88 7.90 -5 18 0 164.68 8.80 -5 -18 0 166.48 7.60 5 -18 0 178.18 7.40 -5 18 0 171.68 8.20 5 18 0 184.08 8.20 6 -18 0 1.60 0.90 -6 -18 0 1.70 0.90 -6 18 0 0.20 1.00 6 18 0 0.70 1.00 6 18 0 1.90 1.20 6 18 0 0.50 0.90 0 19 0 1.70 0.40 0 19 0 1.70 0.50 0 -19 0 1.50 0.40 -1 19 0 721.53 25.30 -1 -19 0 694.83 24.20 1 19 0 670.53 24.20 -1 19 0 727.93 24.50 -1 19 0 717.13 24.50 1 19 0 686.53 24.20 1 19 0 701.93 24.80 1 -19 0 667.13 24.10 1 19 0 702.33 24.20 2 19 0 136.89 6.00 2 19 0 159.38 6.10 2 -19 0 147.39 5.90 -2 19 0 150.98 6.90 -2 19 0 150.48 6.30 2 19 0 154.78 6.20 -2 19 0 143.49 6.50 -2 -19 0 149.29 5.90 2 19 0 149.99 6.00 3 19 0 333.37 12.90 -3 -19 0 334.17 12.60 3 19 0 348.77 12.90 -3 19 0 331.57 13.50 3 -19 0 343.07 12.40 -3 19 0 327.97 13.10 -3 19 0 346.37 13.50 3 19 0 332.97 12.80 4 -19 0 151.98 6.10 4 19 0 139.19 6.70 -4 19 0 138.39 6.80 -4 -19 0 145.99 6.30 4 19 0 153.88 6.70 -4 19 0 139.49 7.00 -4 19 0 127.19 7.10 4 19 0 145.39 6.70 -5 19 0 13.40 2.50 5 19 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20 0 95.99 5.80 -5 -20 0 99.99 5.20 -5 20 0 105.59 6.00 -5 20 0 108.89 6.60 5 -20 0 103.49 5.00 5 20 0 100.49 5.70 5 20 0 108.89 5.70 6 20 0 33.10 3.50 6 -20 0 30.50 2.80 -6 -20 0 26.80 3.00 6 20 0 26.20 3.40 6 20 0 27.40 3.30 -6 20 0 21.70 3.20 0 21 0 1.90 0.50 0 21 0 1.00 0.40 -1 21 0 128.19 5.30 -1 -21 0 118.19 5.00 1 21 0 132.29 5.00 1 21 0 126.79 5.60 1 21 0 120.69 5.10 -1 21 0 127.99 5.30 -1 21 0 125.69 5.90 1 21 0 119.69 4.90 2 21 0 617.74 23.00 -2 21 0 664.93 23.50 2 21 0 670.23 23.30 2 21 0 661.23 23.10 2 21 0 669.33 23.20 2 -21 0 658.73 22.90 -2 21 0 626.54 23.60 -2 21 0 665.53 24.10 -2 -21 0 651.43 22.90 -3 21 0 53.59 3.60 -3 21 0 44.80 3.10 3 -21 0 48.80 2.70 3 21 0 56.59 3.10 3 21 0 62.89 3.20 -3 -21 0 46.60 2.70 3 21 0 45.30 3.00 -3 21 0 59.59 3.80 4 21 0 165.68 7.40 4 21 0 160.38 7.30 -4 21 0 166.38 8.10 4 21 0 158.88 7.20 -4 21 0 160.88 7.80 -4 21 0 149.59 7.50 -4 -21 0 160.28 6.90 4 -21 0 156.18 6.70 5 -21 0 19.00 2.10 -5 21 0 19.80 2.90 -5 -21 0 20.90 2.30 5 21 0 23.50 2.80 5 21 0 18.60 2.60 5 21 0 19.40 2.50 -5 21 0 15.90 2.50 -5 21 0 21.40 3.30 6 21 0 3.10 1.30 -6 -21 0 2.60 1.10 6 21 0 3.70 1.40 6 21 0 1.10 1.20 6 -21 0 1.50 0.90 -6 21 0 4.00 1.70 0 22 0 64.99 3.70 0 22 0 66.79 3.00 -1 22 0 281.37 10.10 -1 22 0 253.57 10.70 1 22 0 263.87 9.80 1 22 0 275.47 9.70 -1 22 0 255.87 10.00 1 22 0 239.58 9.60 -1 -22 0 261.47 9.70 1 22 0 256.47 10.30 -2 22 0 493.25 19.10 -2 22 0 525.75 19.70 -2 22 0 520.15 19.00 2 -22 0 534.75 18.40 2 22 0 517.15 18.70 2 22 0 517.05 18.60 -2 -22 0 502.95 18.40 2 22 0 500.45 18.70 2 22 0 553.14 18.60 3 22 0 13.20 1.60 -3 22 0 11.80 1.90 3 22 0 11.70 1.50 -3 22 0 12.20 1.80 3 -22 0 11.90 1.40 -3 -22 0 10.30 1.30 -3 22 0 9.40 1.80 3 22 0 11.70 1.70 -4 22 0 100.39 5.80 4 22 0 99.59 5.10 -4 -22 0 92.09 4.60 -4 22 0 102.89 5.70 4 -22 0 96.69 4.60 4 22 0 97.69 5.20 4 22 0 91.59 5.00 -4 22 0 101.39 5.50 5 22 0 104.29 5.70 -5 22 0 93.39 5.80 -5 -22 0 110.19 5.20 5 22 0 108.89 5.80 5 22 0 95.29 5.40 -5 22 0 91.89 5.80 -5 22 0 88.89 6.10 5 -22 0 98.59 4.90 -6 22 0 35.20 4.10 6 -22 0 44.70 3.10 6 22 0 41.70 3.70 6 22 0 46.00 4.40 6 22 0 39.00 3.90 -6 -22 0 37.30 3.00 0 23 0 2.00 0.50 1 23 0 17.90 1.30 -1 23 0 16.60 2.10 1 23 0 21.40 1.50 -1 23 0 18.20 1.50 -1 -23 0 18.30 1.30 1 23 0 17.30 2.00 1 23 0 17.40 1.30 -1 23 0 20.00 1.60 2 -23 0 18.40 1.40 -2 23 0 16.70 1.80 2 23 0 19.20 1.60 -2 -23 0 20.00 1.50 -2 23 0 17.20 1.90 2 23 0 18.60 1.50 2 23 0 13.10 1.60 2 23 0 18.70 1.80 -2 23 0 17.40 2.30 3 23 0 175.68 7.80 3 23 0 188.78 7.70 -3 23 0 175.38 8.50 3 -23 0 185.68 7.30 3 23 0 171.78 7.60 -3 23 0 203.58 8.60 -3 23 0 172.58 8.00 -3 -23 0 185.08 7.40 4 -23 0 1.80 0.70 -4 -23 0 4.10 1.10 -4 23 0 3.50 1.30 4 23 0 1.40 0.90 -4 23 0 2.90 1.30 4 23 0 3.30 1.10 4 23 0 2.00 0.90 -4 23 0 3.30 1.40 -5 23 0 128.89 7.70 5 23 0 136.89 7.00 -5 23 0 129.49 7.30 5 -23 0 143.19 6.30 -5 -23 0 148.19 6.50 5 23 0 137.69 6.80 -5 23 0 122.29 7.10 5 23 0 143.09 7.20 6 23 0 -0.70 1.00 -6 23 0 0.40 1.10 6 23 0 0.40 1.00 -6 -23 0 0.60 0.70 6 -23 0 -1.00 0.60 6 23 0 0.10 1.10 0 -24 0 233.98 8.80 0 24 0 253.57 9.90 0 24 0 218.58 8.70 0 24 0 235.28 9.00 1 24 0 28.30 1.90 -1 24 0 32.60 2.70 -1 24 0 30.70 2.10 -1 24 0 28.40 2.10 1 24 0 33.50 1.90 1 24 0 31.60 2.40 -1 -24 0 32.20 1.90 2 -24 0 136.69 5.70 -2 24 0 144.49 7.00 -2 -24 0 140.69 5.80 -2 24 0 144.39 6.50 2 24 0 126.89 6.00 2 24 0 136.29 5.80 2 24 0 139.69 6.10 -2 24 0 152.18 6.40 2 24 0 138.29 5.90 3 -24 0 19.50 1.80 -3 24 0 22.30 2.70 -3 -24 0 21.30 1.70 -3 24 0 22.30 2.80 3 24 0 18.30 1.70 3 24 0 17.20 2.00 3 24 0 17.10 2.00 -3 24 0 20.20 2.30 -4 24 0 11.50 2.00 4 -24 0 3.90 1.00 -4 24 0 7.80 1.70 4 24 0 12.40 1.80 4 24 0 5.10 1.30 4 24 0 15.90 2.00 -4 -24 0 7.10 1.10 -4 24 0 10.30 1.90 -5 24 0 8.00 2.10 -5 -24 0 6.60 1.40 5 24 0 4.50 1.30 -5 24 0 6.90 2.00 5 -24 0 6.20 1.30 5 24 0 5.90 1.60 -5 24 0 8.30 1.90 5 24 0 6.80 1.60 -6 -24 0 52.29 3.60 6 -24 0 55.69 3.50 6 24 0 54.59 4.40 -6 24 0 53.99 5.30 6 24 0 51.29 4.10 6 24 0 52.59 4.00 0 25 0 9.80 1.60 -1 25 0 62.59 3.30 1 25 0 63.39 3.10 -1 25 0 59.59 3.30 1 25 0 60.69 2.90 -1 25 0 63.19 3.90 -1 -25 0 56.59 2.90 1 25 0 59.79 3.60 -2 25 0 331.17 13.70 2 25 0 333.97 12.90 2 -25 0 341.97 12.40 -2 25 0 327.37 13.00 -2 -25 0 329.27 12.40 2 25 0 354.46 12.50 -2 25 0 323.07 13.20 2 25 0 353.66 13.00 2 25 0 336.07 12.60 -3 25 0 10.50 1.90 3 25 0 9.90 1.60 3 -25 0 11.00 1.30 3 25 0 10.30 1.50 -3 -25 0 10.20 1.30 3 25 0 10.80 1.60 -3 25 0 13.80 1.90 -3 25 0 7.50 1.80 -4 25 0 247.38 10.80 -4 25 0 239.78 11.20 4 -25 0 258.47 9.70 4 25 0 236.38 10.20 4 25 0 231.68 10.20 -4 -25 0 256.87 9.90 -4 25 0 244.58 11.30 4 25 0 247.18 10.60 5 25 0 33.50 3.40 5 25 0 22.00 2.80 -5 25 0 40.70 3.90 5 25 0 29.20 2.80 -5 25 0 36.30 3.90 5 -25 0 31.10 2.40 -5 25 0 45.80 4.40 -5 -25 0 31.60 2.50 0 -26 0 488.95 18.00 0 26 0 485.65 18.20 0 26 0 516.65 19.20 0 26 0 526.15 18.10 -1 26 0 247.68 9.90 -1 -26 0 249.08 9.60 -1 26 0 257.37 10.80 1 26 0 261.27 10.40 -1 26 0 262.87 10.10 1 26 0 250.77 9.70 1 26 0 246.68 9.50 -2 -26 0 14.10 1.50 -2 26 0 10.10 1.50 2 26 0 13.50 1.60 -2 26 0 14.30 2.00 2 -26 0 15.70 1.50 2 26 0 13.80 1.60 2 26 0 12.90 1.30 -2 26 0 8.20 1.60 -3 -26 0 0.00 0.40 -3 26 0 0.30 0.70 3 26 0 0.40 0.60 3 -26 0 1.00 0.60 -3 26 0 -0.30 0.90 -3 26 0 1.00 0.90 3 26 0 0.10 0.50 3 26 0 -0.60 0.60 4 26 0 65.39 3.90 -4 -26 0 60.09 3.50 4 26 0 65.29 4.10 -4 26 0 64.19 4.60 -4 26 0 63.19 4.60 4 -26 0 62.39 3.40 -4 26 0 65.29 4.30 4 26 0 61.29 3.80 5 26 0 6.50 1.50 -5 26 0 4.40 1.80 5 26 0 6.90 1.70 -5 26 0 6.70 1.90 -5 26 0 7.80 2.20 -5 -26 0 7.00 1.40 5 26 0 8.00 1.90 5 -26 0 7.00 1.30 -1 27 0 128.39 5.80 -1 27 0 140.59 6.00 -1 -27 0 125.09 5.40 1 27 0 128.99 5.60 1 27 0 134.19 6.30 -1 27 0 123.99 6.50 1 27 0 133.49 5.40 -2 27 0 101.79 5.30 -2 27 0 106.79 6.00 2 27 0 118.29 4.90 2 27 0 100.09 5.10 -2 -27 0 106.49 4.80 2 -27 0 113.09 4.80 -2 27 0 109.09 5.60 2 27 0 109.99 4.90 3 27 0 56.39 3.30 -3 27 0 53.59 3.90 -3 27 0 58.89 4.20 -3 27 0 54.59 3.70 -3 -27 0 52.79 3.00 3 -27 0 58.89 3.00 3 27 0 52.19 3.10 3 27 0 51.79 3.50 4 27 0 146.29 7.20 4 27 0 169.68 7.80 -4 -27 0 155.58 6.90 4 -27 0 164.88 6.90 -4 27 0 158.68 8.30 -4 27 0 153.78 7.80 -4 27 0 154.68 8.30 4 27 0 164.08 7.30 5 -27 0 14.00 1.80 -5 27 0 14.00 2.90 5 27 0 11.30 2.00 -5 -27 0 10.70 1.70 5 27 0 10.90 2.20 -5 27 0 11.00 2.20 -5 27 0 17.80 3.00 5 27 0 14.00 2.20 0 28 0 379.86 14.40 0 28 0 412.06 15.70 0 28 0 396.86 14.70 0 -28 0 393.36 14.40 1 28 0 141.19 5.70 1 28 0 136.89 6.50 -1 -28 0 132.29 5.70 -1 28 0 136.39 6.10 1 28 0 128.09 5.80 -1 28 0 135.09 6.00 -1 28 0 133.79 6.90 -2 -28 0 82.29 4.00 2 28 0 83.09 4.10 -2 28 0 84.49 5.20 -2 28 0 81.59 4.50 2 28 0 79.39 3.90 2 28 0 83.19 4.40 -2 28 0 89.19 4.80 3 28 0 -0.10 0.60 -3 28 0 0.20 0.80 3 -28 0 0.20 0.50 3 28 0 0.40 0.50 -3 28 0 0.60 0.70 -3 -28 0 0.10 0.50 -3 28 0 0.10 1.00 3 28 0 -0.90 0.50 4 -28 0 110.59 5.20 4 28 0 108.59 5.60 -4 28 0 113.29 6.70 -4 28 0 112.69 6.70 -4 -28 0 109.29 5.20 4 28 0 106.49 5.90 -4 28 0 108.99 6.10 4 28 0 104.69 5.50 -5 28 0 73.79 5.20 5 -28 0 78.09 4.20 -5 -28 0 74.29 4.20 5 28 0 75.89 5.00 -5 28 0 72.49 5.40 -5 28 0 72.19 5.70 5 28 0 78.89 4.80 5 28 0 75.69 4.70 0 29 0 5.60 1.00 -1 29 0 22.60 2.90 1 29 0 22.00 1.60 -1 29 0 19.90 2.10 1 29 0 25.80 2.80 -1 -29 0 18.70 1.50 -1 29 0 20.10 1.90 1 29 0 22.00 1.80 2 29 0 80.39 3.80 -2 29 0 78.19 5.10 -2 29 0 70.09 4.20 -2 29 0 75.69 4.50 -2 -29 0 74.59 3.70 2 29 0 73.79 3.90 2 29 0 82.69 4.30 -3 29 0 0.20 0.80 -3 -29 0 0.10 0.40 3 29 0 0.40 0.50 -3 29 0 -0.40 0.90 3 -29 0 0.70 0.60 -3 29 0 0.10 0.70 3 29 0 0.00 0.60 4 29 0 199.38 8.40 -4 29 0 181.88 9.60 4 29 0 209.48 9.10 -4 29 0 179.38 9.50 4 -29 0 180.88 7.90 4 29 0 195.88 8.50 -4 29 0 192.08 9.20 -4 -29 0 190.08 8.10 -5 29 0 38.40 4.10 -5 -29 0 37.90 2.80 -5 29 0 38.10 4.30 5 -29 0 42.00 2.80 5 29 0 39.20 4.00 -5 29 0 33.80 4.20 5 29 0 37.30 3.10 5 29 0 30.90 3.40 0 -30 0 60.19 3.40 0 30 0 75.49 4.60 0 30 0 72.39 3.60 0 30 0 68.89 3.70 -1 30 0 26.10 2.20 -1 30 0 28.10 3.20 1 30 0 25.50 2.80 -1 -30 0 25.30 1.80 -1 30 0 26.40 2.20 1 30 0 24.50 2.00 1 30 0 22.50 1.70 2 30 0 46.40 2.80 2 30 0 47.30 2.90 -2 30 0 50.39 4.00 2 30 0 49.60 3.20 -2 -30 0 46.80 2.70 -2 30 0 46.10 3.30 -2 30 0 48.00 3.40 3 30 0 12.80 2.00 -3 30 0 17.80 2.80 -3 30 0 13.80 2.30 3 30 0 11.10 1.50 3 -30 0 9.10 1.40 -3 30 0 7.70 1.70 -3 -30 0 11.00 1.50 -4 -30 0 105.59 5.00 -4 30 0 93.59 5.70 4 30 0 96.39 5.60 4 30 0 97.49 5.10 4 -30 0 95.29 4.70 -4 30 0 112.09 6.60 -4 30 0 87.19 6.00 5 30 0 2.80 1.60 5 -30 0 3.40 1.10 -5 30 0 3.10 1.70 0 31 0 7.90 1.20 0 31 0 12.80 2.00 1 31 0 53.99 2.90 -1 -31 0 53.09 2.90 1 31 0 47.40 3.00 1 31 0 57.39 3.80 -1 31 0 53.69 4.00 -1 31 0 46.60 3.20 -1 31 0 47.80 3.20 -2 31 0 -0.90 0.60 -2 31 0 -0.30 0.60 2 31 0 -0.10 0.60 2 31 0 0.90 0.50 -2 -31 0 -0.10 0.50 -2 31 0 0.00 0.90 2 31 0 -0.20 0.50 -3 31 0 84.69 5.30 3 31 0 102.19 4.90 -3 31 0 98.09 5.90 -3 31 0 97.19 6.20 3 31 0 104.79 5.50 3 -31 0 95.99 4.70 -3 -31 0 105.69 4.80 3 31 0 94.19 4.80 -4 31 0 3.30 1.60 -4 -31 0 1.20 0.70 -4 31 0 0.60 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15.00 2.30 -1 -19 -7 13.70 2.40 1 19 7 14.20 1.90 1 -19 -7 16.50 2.60 -1 19 -7 15.30 2.50 1 -19 -7 14.90 2.30 0 -20 -7 1.00 1.10 0 -20 -7 1.10 1.00 0 20 -7 2.00 1.20 0 20 7 0.80 0.70 -1 20 7 82.89 4.50 1 20 -7 80.39 5.10 -1 -20 -7 79.39 5.00 -1 -20 -7 80.69 5.20 -1 20 -7 76.89 5.10 1 -20 -7 71.29 4.60 1 -20 -7 80.79 5.30 1 20 7 79.19 4.30 0 21 -7 23.30 3.10 0 -21 -7 17.40 2.70 0 21 7 22.70 2.00 0 -21 -7 19.70 2.70 0 0 -8 30.70 3.40 0 0 -8 35.80 3.00 0 0 8 31.40 3.40 -1 0 8 15.00 2.70 1 0 -8 18.40 2.40 -1 0 -8 19.20 2.70 1 0 -8 20.40 2.80 1 0 8 20.90 3.10 -1 0 -8 17.90 2.50 0 1 -8 64.69 4.40 0 -1 -8 73.09 4.60 0 1 -8 64.69 4.10 0 -1 8 58.89 4.60 0 -1 -8 63.09 4.10 0 1 8 61.19 4.60 -1 1 8 45.20 3.90 1 1 -8 33.50 3.60 1 -1 8 43.00 4.00 -1 -1 -8 41.80 3.40 1 1 -8 42.60 3.10 -1 -1 -8 39.80 3.40 1 1 8 40.30 3.80 -1 -1 8 46.60 4.00 1 -1 -8 36.50 3.90 -1 1 -8 47.00 3.60 -1 1 -8 39.90 3.30 1 -1 -8 40.00 3.20 0 2 8 151.78 8.20 0 -2 -8 158.28 7.60 0 -2 8 154.98 8.40 0 2 -8 158.78 7.50 0 2 -8 168.08 8.00 0 -2 -8 164.18 8.00 1 2 -8 4.10 1.20 1 -2 8 5.60 1.70 -1 2 8 6.00 1.80 -1 -2 -8 3.60 1.40 1 2 -8 8.20 1.90 -1 -2 -8 6.90 1.70 1 -2 -8 6.60 1.50 1 2 8 8.80 2.00 -1 2 -8 8.70 1.90 -1 -2 8 7.10 1.90 -1 2 -8 7.30 1.70 1 -2 -8 6.60 1.70 0 -3 -8 142.49 7.20 0 -3 -8 128.39 6.70 0 3 -8 132.29 6.60 0 3 8 126.69 7.20 0 -3 8 132.39 7.50 0 3 -8 145.99 7.20 -1 -3 -8 55.89 4.00 -1 -3 -8 56.79 4.00 1 -3 8 53.79 4.60 1 3 -8 57.49 4.20 1 3 -8 50.39 3.50 -1 3 8 51.39 4.20 1 3 8 66.49 4.80 1 -3 -8 50.09 3.70 -1 3 -8 64.79 4.30 -1 3 -8 55.79 4.00 -1 -3 8 60.19 4.70 1 -3 -8 60.19 4.30 0 4 8 1.40 1.10 0 4 -8 1.40 1.10 0 -4 -8 2.00 1.00 0 4 -8 1.80 1.00 0 -4 -8 2.20 1.20 0 -4 8 1.00 1.10 1 4 -8 22.10 2.90 -1 4 8 21.50 3.00 1 -4 8 18.10 3.10 -1 -4 -8 15.10 2.30 1 4 -8 16.80 2.20 -1 -4 -8 19.00 2.80 -1 4 -8 21.10 2.70 1 4 8 17.90 2.80 1 -4 -8 14.70 2.20 -1 4 -8 16.00 2.40 1 -4 -8 13.70 2.30 0 5 -8 17.00 2.50 0 -5 -8 21.10 2.90 0 -5 -8 22.90 2.80 0 5 -8 23.30 2.70 0 5 8 19.50 2.90 -1 -5 -8 23.20 3.00 1 5 -8 23.00 2.60 1 5 -8 20.90 2.80 1 -5 8 19.10 3.20 -1 5 8 21.10 3.00 -1 -5 -8 19.60 2.70 -1 5 -8 17.10 2.40 1 5 8 20.60 2.90 -1 5 -8 16.70 2.50 1 -5 -8 20.00 2.80 1 -5 -8 18.10 2.40 0 -6 -8 0.20 1.10 0 6 8 0.30 0.90 0 6 -8 0.10 0.80 0 -6 -8 1.10 1.00 0 6 -8 1.60 1.20 1 6 -8 34.00 2.70 -1 -6 -8 26.00 3.10 -1 -6 -8 32.90 3.40 1 6 -8 27.20 3.30 -1 6 8 30.30 3.20 1 -6 -8 31.70 3.50 -1 6 -8 32.90 3.40 1 6 8 30.70 3.20 1 -6 -8 33.80 3.30 -1 6 -8 32.00 3.30 0 7 -8 75.49 4.80 0 -7 -8 73.59 4.80 0 7 8 75.19 4.90 0 7 -8 61.69 4.10 0 -7 -8 70.19 4.50 -1 -7 -8 43.40 3.60 -1 7 8 45.30 3.80 1 7 -8 43.10 3.20 1 7 -8 44.70 3.70 -1 -7 -8 49.30 3.80 -1 7 -8 49.60 3.60 -1 7 -8 42.20 3.60 1 7 8 46.30 3.80 1 -7 -8 42.80 3.30 1 -7 -8 44.20 3.70 0 -8 -8 27.30 3.10 0 -8 -8 31.10 3.40 0 8 -8 30.00 3.30 0 8 8 33.00 3.10 0 8 -8 26.50 2.90 0 9 8 64.49 4.40 0 -9 -8 61.09 4.20 0 -9 -8 60.99 4.40 0 9 -8 60.99 3.90 0 9 -8 61.49 4.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 522 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 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 Cl1 Cl 1.33481(6) 0.71210(2) 0.91516(6) 0.01665(8) Uani 1 1 d . . . . . O1 O 0.1775(2) 0.53200(4) 0.13391(18) 0.0195(2) Uani 1 1 d D . . . . H1 H 0.063(7) 0.5115(13) 0.096(7) 0.029 Uiso 0.5 1 d D U P . . C1 C 1.0898(2) 0.67891(4) 0.7712(2) 0.0130(2) Uani 1 1 d . . . . . C2 C 0.9937(3) 0.69530(5) 0.5522(2) 0.0149(2) Uani 1 1 d . . . . . H2 H 1.057687 0.724710 0.483057 0.018 Uiso 1 1 calc R U . . . C3 C 0.8021(3) 0.66780(4) 0.4364(2) 0.0146(2) Uani 1 1 d . . . . . H3 H 0.735435 0.678632 0.286478 0.018 Uiso 1 1 calc R U . . . C4 C 0.7052(2) 0.62434(4) 0.5365(2) 0.0127(2) Uani 1 1 d . . . . . C5 C 0.8060(3) 0.60922(4) 0.7585(2) 0.0145(2) Uani 1 1 d . . . . . H5 H 0.741495 0.580052 0.829779 0.017 Uiso 1 1 calc R U . . . C6 C 0.9982(3) 0.63609(4) 0.8758(2) 0.0143(2) Uani 1 1 d . . . . . H6 H 1.066293 0.625384 1.025392 0.017 Uiso 1 1 calc R U . . . C7 C 0.5113(3) 0.59529(4) 0.4054(2) 0.0145(2) Uani 1 1 d . . . . . H7 H 0.490711 0.601680 0.239056 0.017 Uiso 1 1 calc R U . . . C8 C 0.3602(3) 0.56027(5) 0.5025(2) 0.0146(2) Uani 1 1 d . . . . . H8 H 0.373985 0.554723 0.670084 0.018 Uiso 1 1 calc R U . . . C9 C 0.1766(3) 0.53027(4) 0.3669(2) 0.0141(2) Uani 1 1 d . . . . . C10 C 0.000000 0.500000 0.4903(3) 0.0139(3) Uani 1 2 d S T P . . H10 H -0.000004 0.500002 0.660574 0.017 Uiso 1 2 calc R U P . . 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 Cl1 0.01517(13) 0.01626(13) 0.01852(14) -0.00250(11) -0.00330(12) -0.00130(10) O1 0.0249(5) 0.0195(4) 0.0140(4) 0.0009(3) -0.0004(4) -0.0068(4) C1 0.0116(5) 0.0128(5) 0.0148(5) -0.0026(4) -0.0005(4) 0.0002(4) C2 0.0147(5) 0.0144(5) 0.0156(5) 0.0012(4) -0.0015(5) -0.0016(4) C3 0.0147(5) 0.0148(5) 0.0145(5) 0.0011(4) -0.0009(5) -0.0014(4) C4 0.0118(5) 0.0130(5) 0.0133(5) -0.0005(4) 0.0006(4) -0.0001(4) C5 0.0159(5) 0.0125(4) 0.0149(5) 0.0013(4) 0.0000(5) -0.0001(4) C6 0.0155(5) 0.0141(5) 0.0133(5) 0.0002(4) -0.0006(5) 0.0009(4) C7 0.0144(5) 0.0139(5) 0.0151(5) -0.0009(4) -0.0011(5) -0.0004(4) C8 0.0140(5) 0.0144(5) 0.0155(5) -0.0007(4) -0.0006(5) -0.0008(4) C9 0.0138(5) 0.0115(5) 0.0171(6) -0.0007(4) -0.0009(5) 0.0009(4) C10 0.0151(7) 0.0129(7) 0.0136(7) 0.000 0.000 -0.0011(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C9 O1 H1 103(3) . . ? C2 C1 Cl1 119.30(10) . . ? C6 C1 Cl1 119.12(10) . . ? C6 C1 C2 121.58(12) . . ? C1 C2 H2 120.7 . . ? C3 C2 C1 118.68(12) . . ? C3 C2 H2 120.7 . . ? C2 C3 H3 119.3 . . ? C2 C3 C4 121.31(12) . . ? C4 C3 H3 119.3 . . ? C3 C4 C7 119.87(12) . . ? C5 C4 C3 118.26(11) . . ? C5 C4 C7 121.84(11) . . ? C4 C5 H5 119.4 . . ? C6 C5 C4 121.14(11) . . ? C6 C5 H5 119.4 . . ? C1 C6 H6 120.5 . . ? C5 C6 C1 119.02(12) . . ? C5 C6 H6 120.5 . . ? C4 C7 H7 117.6 . . ? C8 C7 C4 124.85(13) . . ? C8 C7 H7 117.6 . . ? C7 C8 H8 118.0 . . ? C7 C8 C9 124.03(13) . . ? C9 C8 H8 118.0 . . ? O1 C9 C8 119.80(13) . . ? O1 C9 C10 120.99(13) . . ? C10 C9 C8 119.21(12) . . ? C9 C10 C9 121.14(17) . 2_565 ? C9 C10 H10 119.4 . . ? C9 C10 H10 119.4 2_565 . ? 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 Cl1 C1 1.7377(13) . ? O1 H1 0.835(13) . ? O1 C9 1.3006(16) . ? C1 C2 1.3901(18) . ? C1 C6 1.3893(18) . ? C2 H2 0.9500 . ? C2 C3 1.3894(18) . ? C3 H3 0.9500 . ? C3 C4 1.4031(17) . ? C4 C5 1.4029(18) . ? C4 C7 1.4622(17) . ? C5 H5 0.9500 . ? C5 C6 1.3863(18) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C7 C8 1.3422(18) . ? C8 H8 0.9500 . ? C8 C9 1.4548(19) . ? C9 C10 1.4019(16) . ? C10 H10 0.9500 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1 O1 0.835(13) 1.720(19) 2.514(2) 158(4) 2_565 yes 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 Cl1 C1 C2 C3 178.53(10) . . . . ? Cl1 C1 C6 C5 -178.87(10) . . . . ? O1 C9 C10 C9 1.62(10) . . . 2_565 ? C1 C2 C3 C4 0.2(2) . . . . ? C2 C1 C6 C5 -0.1(2) . . . . ? C2 C3 C4 C5 0.25(19) . . . . ? C2 C3 C4 C7 -177.56(12) . . . . ? C3 C4 C5 C6 -0.60(19) . . . . ? C3 C4 C7 C8 -163.43(13) . . . . ? C4 C5 C6 C1 0.5(2) . . . . ? C4 C7 C8 C9 -177.17(12) . . . . ? C5 C4 C7 C8 18.8(2) . . . . ? C6 C1 C2 C3 -0.2(2) . . . . ? C7 C4 C5 C6 177.16(12) . . . . ? C7 C8 C9 O1 9.4(2) . . . . ? C7 C8 C9 C10 -170.36(11) . . . . ? C8 C9 C10 C9 -178.65(14) . . . 2_565 ?